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 2yxg_1_C DATA FIRST_RESID 2 DATA SEQUENCE FKGVYPAIIT PFKNKEVDFD GLEENINFLI ENGVSGIVAV GTTGESPTLS DATA SEQUENCE HEEHKKVIEK VVDVVNGRVQ VIAGAGSNCT EEAIELSVFA EDVGADAVLS DATA SEQUENCE ITPYYNKPTQ EGLRKHFGKV AESINLPIVL YNVPSRTAVN LEPKTVKLLA DATA SEQUENCE EEYSNISAVK EANPNLSQVS ELIHDAKITV LSGNDELTLP IIALGGKGVI DATA SEQUENCE SVVANIVPKE FVEMVNYALE GDFEKAREIH YKLFPLMKAM FIETNPIPVK DATA SEQUENCE TALNMMGRPA GELRLPLCEM SEEHKKILEN VLKDLGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.892 175.800 0.154 0.000 0.967 2 F CA 0.000 58.052 58.000 0.086 0.000 1.383 2 F CB 0.000 38.951 39.000 -0.081 0.000 1.145 3 K N 2.393 123.075 120.400 0.469 0.000 2.561 3 K HA 0.656 4.976 4.320 0.001 0.000 0.254 3 K C -0.105 176.605 176.600 0.183 0.000 0.942 3 K CA 0.129 56.582 56.287 0.277 0.000 0.818 3 K CB 2.230 34.808 32.500 0.130 0.000 1.306 3 K HN 1.343 nan 8.250 nan 0.000 0.435 4 G N 0.914 109.786 108.800 0.120 0.000 2.451 4 G HA2 -0.154 3.807 3.960 0.001 0.000 0.208 4 G HA3 -0.154 3.807 3.960 0.001 0.000 0.208 4 G C -1.496 173.379 174.900 -0.041 0.000 1.248 4 G CA -0.440 44.638 45.100 -0.036 0.000 0.989 4 G HN 0.497 nan 8.290 nan 0.000 0.559 5 V N 0.772 120.574 119.914 -0.187 0.000 2.394 5 V HA 0.617 4.737 4.120 0.001 0.000 0.282 5 V C -0.815 175.120 176.094 -0.265 0.000 1.031 5 V CA -0.267 61.995 62.300 -0.063 0.000 0.881 5 V CB 1.162 33.006 31.823 0.035 0.000 0.982 5 V HN 0.620 nan 8.190 nan 0.000 0.451 6 Y N 6.050 126.377 120.300 0.045 0.000 2.646 6 Y HA 0.388 4.938 4.550 0.001 0.000 0.334 6 Y C -2.292 173.600 175.900 -0.012 0.000 1.004 6 Y CA -2.795 55.311 58.100 0.010 0.000 1.301 6 Y CB 1.467 39.919 38.460 -0.014 0.000 1.093 6 Y HN 0.491 nan 8.280 nan 0.000 0.530 7 P HA 0.054 nan 4.420 nan 0.000 0.268 7 P C -0.331 176.983 177.300 0.022 0.000 1.204 7 P CA 0.057 63.173 63.100 0.025 0.000 0.768 7 P CB 0.947 32.647 31.700 -0.000 0.000 0.842 8 A N 5.352 128.164 122.820 -0.013 0.000 2.415 8 A HA 0.405 4.726 4.320 0.001 0.000 0.309 8 A C 0.772 178.334 177.584 -0.037 0.000 1.356 8 A CA -0.715 51.301 52.037 -0.035 0.000 0.998 8 A CB -1.018 17.945 19.000 -0.061 0.000 1.145 8 A HN 0.612 nan 8.150 nan 0.000 0.545 9 I N 1.988 122.537 120.570 -0.035 0.000 2.638 9 I HA 0.512 4.682 4.170 0.001 0.000 0.286 9 I C 0.505 176.576 176.117 -0.076 0.000 1.088 9 I CA -0.797 60.475 61.300 -0.047 0.000 1.397 9 I CB 0.631 38.608 38.000 -0.038 0.000 1.414 9 I HN 0.653 nan 8.210 nan 0.000 0.566 10 I N 1.984 122.498 120.570 -0.093 0.000 3.060 10 I HA 0.260 4.430 4.170 0.001 0.000 0.285 10 I C -0.009 175.982 176.117 -0.210 0.000 1.190 10 I CA -0.113 61.105 61.300 -0.137 0.000 1.363 10 I CB 0.505 38.422 38.000 -0.139 0.000 1.396 10 I HN 0.578 nan 8.210 nan 0.000 0.607 11 T N 5.020 119.378 114.554 -0.326 0.000 2.832 11 T HA 0.381 4.731 4.350 0.001 0.000 0.313 11 T C -2.413 171.792 174.700 -0.825 0.000 1.035 11 T CA -1.085 60.701 62.100 -0.522 0.000 0.950 11 T CB 0.613 69.159 68.868 -0.537 0.000 0.984 11 T HN 0.509 nan 8.240 nan 0.000 0.486 12 P HA 0.355 nan 4.420 nan 0.000 0.271 12 P C -0.857 176.066 177.300 -0.628 0.000 1.218 12 P CA -0.401 62.402 63.100 -0.494 0.000 0.780 12 P CB 0.436 31.976 31.700 -0.267 0.000 0.901 13 F N 1.338 121.229 119.950 -0.097 0.000 2.556 13 F HA 0.675 5.202 4.527 0.001 0.000 0.327 13 F C 0.730 176.488 175.800 -0.070 0.000 1.059 13 F CA -0.562 57.382 58.000 -0.094 0.000 0.953 13 F CB 2.037 40.994 39.000 -0.072 0.000 1.227 13 F HN 0.174 nan 8.300 nan 0.000 0.478 14 K N 1.568 122.071 120.400 0.171 0.000 2.587 14 K HA 0.267 4.587 4.320 0.001 0.000 0.256 14 K C -1.045 175.595 176.600 0.067 0.000 0.974 14 K CA -0.503 55.833 56.287 0.083 0.000 0.855 14 K CB 0.706 33.234 32.500 0.047 0.000 1.292 14 K HN 0.641 nan 8.250 nan 0.000 0.444 15 N N 4.366 123.091 118.700 0.041 0.000 2.740 15 N HA -0.175 4.565 4.740 0.001 0.000 0.248 15 N C -0.892 174.620 175.510 0.003 0.000 1.062 15 N CA 1.387 54.449 53.050 0.020 0.000 0.704 15 N CB -0.555 37.948 38.487 0.026 0.000 0.968 15 N HN 0.910 nan 8.380 nan 0.000 0.547 16 K N -2.842 117.540 120.400 -0.029 0.000 3.407 16 K HA -0.201 4.120 4.320 0.001 0.000 0.312 16 K C -0.193 176.349 176.600 -0.096 0.000 1.302 16 K CA 1.351 57.571 56.287 -0.110 0.000 0.931 16 K CB -0.836 31.609 32.500 -0.091 0.000 1.257 16 K HN 0.546 nan 8.250 nan 0.000 0.454 17 E N 0.041 120.252 120.200 0.017 0.000 2.299 17 E HA 0.352 4.703 4.350 0.001 0.000 0.265 17 E C -0.036 176.692 176.600 0.213 0.000 0.911 17 E CA -1.008 55.444 56.400 0.087 0.000 0.789 17 E CB 1.756 31.516 29.700 0.100 0.000 1.246 17 E HN -0.124 nan 8.360 nan 0.000 0.427 18 V N 2.056 122.061 119.914 0.153 0.000 2.584 18 V HA -0.131 3.990 4.120 0.001 0.000 0.303 18 V C 0.558 176.436 176.094 -0.360 0.000 1.035 18 V CA 0.494 62.683 62.300 -0.186 0.000 1.172 18 V CB -0.020 31.366 31.823 -0.729 0.000 0.896 18 V HN 0.537 nan 8.190 nan 0.000 0.486 19 D N 4.622 124.847 120.400 -0.292 0.000 2.508 19 D HA 0.157 4.797 4.640 0.001 0.000 0.224 19 D C 0.761 176.923 176.300 -0.229 0.000 1.171 19 D CA -0.133 53.761 54.000 -0.177 0.000 1.006 19 D CB 0.017 40.750 40.800 -0.112 0.000 1.073 19 D HN 0.392 nan 8.370 nan 0.000 0.513 20 F N 0.862 120.817 119.950 0.008 0.000 2.161 20 F HA -0.148 4.380 4.527 0.001 0.000 0.300 20 F C 2.083 177.881 175.800 -0.003 0.000 1.089 20 F CA 0.884 58.886 58.000 0.002 0.000 1.282 20 F CB -0.069 38.941 39.000 0.015 0.000 1.010 20 F HN 0.268 nan 8.300 nan 0.000 0.485 21 D N -0.246 120.249 120.400 0.159 0.000 2.117 21 D HA -0.090 4.550 4.640 0.001 0.000 0.198 21 D C 2.548 178.870 176.300 0.036 0.000 0.982 21 D CA 1.430 55.483 54.000 0.088 0.000 0.828 21 D CB -0.969 39.871 40.800 0.066 0.000 0.967 21 D HN 0.324 nan 8.370 nan 0.000 0.464 22 G N 1.121 109.921 108.800 0.000 0.000 2.418 22 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 22 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 22 G C 1.618 176.490 174.900 -0.047 0.000 1.158 22 G CA 0.455 45.533 45.100 -0.038 0.000 0.771 22 G HN 0.202 nan 8.290 nan 0.000 0.545 23 L N 0.990 122.176 121.223 -0.061 0.000 2.013 23 L HA -0.114 4.227 4.340 0.001 0.000 0.212 23 L C 2.698 179.572 176.870 0.008 0.000 1.073 23 L CA 2.783 57.593 54.840 -0.050 0.000 0.753 23 L CB -0.725 41.298 42.059 -0.059 0.000 0.890 23 L HN 0.518 nan 8.230 nan 0.000 0.432 24 E N -0.753 119.471 120.200 0.040 0.000 2.051 24 E HA -0.302 4.049 4.350 0.001 0.000 0.192 24 E C 2.149 178.774 176.600 0.042 0.000 0.991 24 E CA 1.452 57.882 56.400 0.050 0.000 0.799 24 E CB -0.335 29.402 29.700 0.062 0.000 0.748 24 E HN 0.654 nan 8.360 nan 0.000 0.449 25 E N 0.010 120.227 120.200 0.029 0.000 2.097 25 E HA -0.268 4.082 4.350 0.001 0.000 0.196 25 E C 1.831 178.462 176.600 0.051 0.000 1.000 25 E CA 1.562 57.978 56.400 0.026 0.000 0.804 25 E CB -0.031 29.665 29.700 -0.006 0.000 0.740 25 E HN 0.273 nan 8.360 nan 0.000 0.454 26 N N 0.440 119.161 118.700 0.034 0.000 2.106 26 N HA -0.130 4.611 4.740 0.001 0.000 0.188 26 N C 2.014 177.597 175.510 0.122 0.000 1.029 26 N CA 1.127 54.221 53.050 0.072 0.000 0.848 26 N CB -0.322 38.171 38.487 0.009 0.000 1.007 26 N HN 0.244 nan 8.380 nan 0.000 0.423 27 I N 1.478 122.089 120.570 0.069 0.000 2.127 27 I HA -0.307 3.864 4.170 0.001 0.000 0.241 27 I C 1.663 177.814 176.117 0.057 0.000 1.075 27 I CA 1.326 62.658 61.300 0.054 0.000 1.334 27 I CB -0.398 37.626 38.000 0.039 0.000 1.040 27 I HN 0.183 nan 8.210 nan 0.000 0.405 28 N N 0.086 118.827 118.700 0.068 0.000 2.149 28 N HA -0.237 4.503 4.740 0.001 0.000 0.188 28 N C 1.843 177.408 175.510 0.092 0.000 1.019 28 N CA 1.156 54.243 53.050 0.062 0.000 0.857 28 N CB -0.258 38.266 38.487 0.062 0.000 0.997 28 N HN 0.219 nan 8.380 nan 0.000 0.426 29 F N 1.794 121.734 119.950 -0.016 0.000 2.069 29 F HA -0.128 4.400 4.527 0.001 0.000 0.298 29 F C 1.746 177.533 175.800 -0.021 0.000 1.113 29 F CA 1.325 59.313 58.000 -0.019 0.000 1.214 29 F CB -0.397 38.589 39.000 -0.023 0.000 0.978 29 F HN -0.049 nan 8.300 nan 0.000 0.474 30 L N -0.193 120.987 121.223 -0.071 0.000 2.017 30 L HA -0.225 4.116 4.340 0.001 0.000 0.208 30 L C 2.536 179.300 176.870 -0.177 0.000 1.073 30 L CA 1.481 56.208 54.840 -0.187 0.000 0.745 30 L CB -0.809 41.224 42.059 -0.044 0.000 0.894 30 L HN 0.152 nan 8.230 nan 0.000 0.432 31 I N 0.052 120.565 120.570 -0.095 0.000 2.163 31 I HA -0.326 3.845 4.170 0.001 0.000 0.243 31 I C 2.661 178.714 176.117 -0.108 0.000 1.085 31 I CA 1.628 62.878 61.300 -0.083 0.000 1.347 31 I CB -0.256 37.721 38.000 -0.039 0.000 1.044 31 I HN 0.332 nan 8.210 nan 0.000 0.408 32 E N 1.219 121.351 120.200 -0.114 0.000 2.209 32 E HA -0.236 4.114 4.350 0.001 0.000 0.196 32 E C 1.312 177.811 176.600 -0.167 0.000 0.993 32 E CA 1.508 57.840 56.400 -0.114 0.000 0.819 32 E CB -0.035 29.617 29.700 -0.079 0.000 0.745 32 E HN 0.504 nan 8.360 nan 0.000 0.477 33 N N -1.031 117.510 118.700 -0.264 0.000 2.322 33 N HA 0.170 4.910 4.740 0.001 0.000 0.194 33 N C 0.356 175.753 175.510 -0.188 0.000 1.126 33 N CA 0.561 53.453 53.050 -0.265 0.000 0.845 33 N CB 1.266 39.499 38.487 -0.423 0.000 0.976 33 N HN 0.278 nan 8.380 nan 0.000 0.475 34 G N -0.113 108.593 108.800 -0.158 0.000 2.159 34 G HA2 -0.267 3.694 3.960 0.001 0.000 0.227 34 G HA3 -0.267 3.694 3.960 0.001 0.000 0.227 34 G C 0.196 175.010 174.900 -0.143 0.000 0.986 34 G CA 0.138 45.157 45.100 -0.135 0.000 0.651 34 G HN 0.354 nan 8.290 nan 0.000 0.523 35 V N -0.705 119.119 119.914 -0.150 0.000 2.999 35 V HA 0.624 4.744 4.120 0.001 0.000 0.307 35 V C 1.357 177.321 176.094 -0.217 0.000 1.084 35 V CA 1.260 63.453 62.300 -0.179 0.000 1.155 35 V CB 1.272 33.008 31.823 -0.145 0.000 0.975 35 V HN 0.493 nan 8.190 nan 0.000 0.490 36 S N 2.508 117.987 115.700 -0.369 0.000 2.496 36 S HA 0.463 4.934 4.470 0.001 0.000 0.224 36 S C 0.755 175.174 174.600 -0.302 0.000 0.996 36 S CA 0.567 58.538 58.200 -0.381 0.000 0.927 36 S CB 0.012 62.875 63.200 -0.562 0.000 0.774 36 S HN 1.643 nan 8.310 nan 0.000 0.524 37 G N 0.449 109.060 108.800 -0.315 0.000 2.430 37 G HA2 0.514 4.475 3.960 0.001 0.000 0.300 37 G HA3 0.514 4.475 3.960 0.001 0.000 0.300 37 G C -2.170 172.817 174.900 0.146 0.000 1.330 37 G CA -0.732 44.411 45.100 0.071 0.000 0.813 37 G HN 0.033 nan 8.290 nan 0.000 0.487 38 I N 0.419 121.111 120.570 0.204 0.000 2.582 38 I HA 0.452 4.622 4.170 0.001 0.000 0.292 38 I C -0.469 175.713 176.117 0.109 0.000 1.066 38 I CA -0.910 60.461 61.300 0.118 0.000 1.053 38 I CB 1.702 39.739 38.000 0.062 0.000 1.241 38 I HN 0.251 nan 8.210 nan 0.000 0.421 39 V N 5.059 125.009 119.914 0.060 0.000 2.328 39 V HA 0.616 4.737 4.120 0.001 0.000 0.278 39 V C 0.520 176.606 176.094 -0.014 0.000 1.021 39 V CA -0.572 61.728 62.300 0.001 0.000 0.838 39 V CB 1.345 33.134 31.823 -0.057 0.000 0.999 39 V HN 0.859 nan 8.190 nan 0.000 0.447 40 A N 3.858 126.669 122.820 -0.015 0.000 2.306 40 A HA 0.691 5.012 4.320 0.001 0.000 0.314 40 A C 0.453 177.994 177.584 -0.071 0.000 1.164 40 A CA -0.489 51.525 52.037 -0.037 0.000 0.822 40 A CB 1.035 20.022 19.000 -0.023 0.000 1.130 40 A HN 1.536 nan 8.150 nan 0.000 0.496 41 V N 1.593 121.445 119.914 -0.104 0.000 5.691 41 V HA -0.237 3.884 4.120 0.001 0.000 0.288 41 V C 1.114 177.184 176.094 -0.039 0.000 0.615 41 V CA 1.059 63.277 62.300 -0.136 0.000 0.619 41 V CB -2.318 29.266 31.823 -0.397 0.000 0.296 41 V HN 1.514 nan 8.190 nan 0.000 0.834 42 G N 0.717 109.509 108.800 -0.013 0.000 2.641 42 G HA2 0.480 4.440 3.960 0.001 0.000 0.239 42 G HA3 0.480 4.440 3.960 0.001 0.000 0.239 42 G C 1.114 176.043 174.900 0.048 0.000 1.402 42 G CA 0.428 45.550 45.100 0.037 0.000 1.046 42 G HN 0.910 nan 8.290 nan 0.000 0.565 43 T N -2.321 112.281 114.554 0.080 0.000 2.904 43 T HA -0.107 4.244 4.350 0.001 0.000 0.267 43 T C 2.140 176.859 174.700 0.032 0.000 1.059 43 T CA 2.356 64.495 62.100 0.065 0.000 1.137 43 T CB -0.751 68.176 68.868 0.098 0.000 0.879 43 T HN 0.275 nan 8.240 nan 0.000 0.467 44 T N 1.023 115.587 114.554 0.017 0.000 2.881 44 T HA 0.103 4.453 4.350 0.001 0.000 0.270 44 T C 1.888 176.569 174.700 -0.032 0.000 1.068 44 T CA 1.100 63.195 62.100 -0.009 0.000 1.131 44 T CB -0.666 68.188 68.868 -0.023 0.000 0.871 44 T HN 0.601 nan 8.240 nan 0.000 0.479 45 G N 0.547 109.326 108.800 -0.036 0.000 3.181 45 G HA2 0.190 4.151 3.960 0.001 0.000 0.219 45 G HA3 0.190 4.151 3.960 0.001 0.000 0.219 45 G C 0.106 174.987 174.900 -0.031 0.000 1.182 45 G CA -0.327 44.731 45.100 -0.070 0.000 0.791 45 G HN 0.555 nan 8.290 nan 0.000 0.537 46 E N -0.076 120.133 120.200 0.015 0.000 2.476 46 E HA -0.272 4.079 4.350 0.001 0.000 0.251 46 E C 1.828 178.480 176.600 0.086 0.000 1.130 46 E CA 0.228 56.668 56.400 0.066 0.000 0.736 46 E CB -1.568 28.218 29.700 0.143 0.000 1.298 46 E HN 0.631 nan 8.360 nan 0.000 0.400 47 S N -1.306 114.437 115.700 0.071 0.000 2.402 47 S HA -0.168 4.303 4.470 0.001 0.000 0.233 47 S C -0.728 173.943 174.600 0.118 0.000 1.030 47 S CA 1.210 59.484 58.200 0.124 0.000 1.003 47 S CB -0.785 62.518 63.200 0.172 0.000 0.813 47 S HN 0.239 nan 8.310 nan 0.000 0.477 48 P HA -0.037 nan 4.420 nan 0.000 0.218 48 P C 1.477 178.803 177.300 0.043 0.000 1.149 48 P CA 1.679 64.794 63.100 0.025 0.000 0.817 48 P CB -0.407 31.270 31.700 -0.038 0.000 0.785 49 T N -4.547 110.040 114.554 0.056 0.000 3.105 49 T HA 0.250 4.601 4.350 0.001 0.000 0.253 49 T C 0.445 175.182 174.700 0.062 0.000 1.047 49 T CA -0.193 61.931 62.100 0.039 0.000 0.944 49 T CB -0.696 68.180 68.868 0.014 0.000 1.016 49 T HN -0.095 nan 8.240 nan 0.000 0.544 50 L N 3.047 124.341 121.223 0.118 0.000 2.350 50 L HA 0.466 4.806 4.340 0.001 0.000 0.275 50 L C 0.949 177.890 176.870 0.119 0.000 1.099 50 L CA -0.946 53.978 54.840 0.140 0.000 0.808 50 L CB 1.132 43.299 42.059 0.179 0.000 1.149 50 L HN 0.321 nan 8.230 nan 0.000 0.442 51 S N 0.674 116.436 115.700 0.104 0.000 2.584 51 S HA -0.050 4.420 4.470 0.001 0.000 0.270 51 S C 1.250 175.940 174.600 0.150 0.000 1.346 51 S CA -0.315 57.950 58.200 0.110 0.000 1.018 51 S CB 0.566 63.821 63.200 0.092 0.000 0.899 51 S HN 0.759 nan 8.310 nan 0.000 0.542 52 H N 1.273 120.358 119.070 0.026 0.000 2.357 52 H HA -0.200 4.356 4.556 0.001 0.000 0.296 52 H C 1.963 177.287 175.328 -0.006 0.000 1.108 52 H CA 2.582 58.619 56.048 -0.018 0.000 1.273 52 H CB -0.308 29.423 29.762 -0.052 0.000 1.367 52 H HN 0.979 nan 8.280 nan 0.000 0.498 53 E N 0.563 120.867 120.200 0.172 0.000 2.051 53 E HA -0.173 4.177 4.350 0.001 0.000 0.192 53 E C 1.999 178.658 176.600 0.098 0.000 0.991 53 E CA 1.272 57.739 56.400 0.110 0.000 0.799 53 E CB -0.037 29.732 29.700 0.115 0.000 0.748 53 E HN 0.666 nan 8.360 nan 0.000 0.449 54 E N -0.299 119.983 120.200 0.137 0.000 2.106 54 E HA -0.202 4.149 4.350 0.001 0.000 0.192 54 E C 2.208 178.898 176.600 0.149 0.000 0.984 54 E CA 0.834 57.338 56.400 0.173 0.000 0.806 54 E CB -0.262 29.539 29.700 0.168 0.000 0.750 54 E HN 0.380 nan 8.360 nan 0.000 0.458 55 H N 1.871 120.949 119.070 0.013 0.000 2.267 55 H HA -0.113 4.443 4.556 0.001 0.000 0.297 55 H C 1.797 177.104 175.328 -0.034 0.000 1.080 55 H CA 1.808 57.843 56.048 -0.021 0.000 1.278 55 H CB 0.243 29.950 29.762 -0.091 0.000 1.365 55 H HN 0.018 nan 8.280 nan 0.000 0.489 56 K N 0.111 120.519 120.400 0.013 0.000 2.097 56 K HA -0.107 4.214 4.320 0.001 0.000 0.206 56 K C 2.366 179.066 176.600 0.167 0.000 1.049 56 K CA 1.020 57.227 56.287 -0.134 0.000 0.933 56 K CB 0.190 32.295 32.500 -0.658 0.000 0.717 56 K HN 0.110 nan 8.250 nan 0.000 0.442 57 K N 0.740 121.235 120.400 0.158 0.000 2.097 57 K HA -0.056 4.264 4.320 0.001 0.000 0.205 57 K C 2.163 178.965 176.600 0.337 0.000 1.050 57 K CA 0.827 57.260 56.287 0.242 0.000 0.938 57 K CB -0.361 32.327 32.500 0.313 0.000 0.718 57 K HN -0.009 nan 8.250 nan 0.000 0.442 58 V N 1.747 121.815 119.914 0.256 0.000 2.307 58 V HA -0.212 3.909 4.120 0.001 0.000 0.245 58 V C 2.339 178.509 176.094 0.128 0.000 1.045 58 V CA 1.468 63.870 62.300 0.170 0.000 1.024 58 V CB -0.396 31.422 31.823 -0.008 0.000 0.651 58 V HN 0.166 nan 8.190 nan 0.000 0.449 59 I N -0.039 120.599 120.570 0.113 0.000 2.226 59 I HA -0.263 3.907 4.170 0.001 0.000 0.245 59 I C 2.568 178.772 176.117 0.145 0.000 1.100 59 I CA 1.891 63.269 61.300 0.129 0.000 1.374 59 I CB -0.401 37.727 38.000 0.214 0.000 1.057 59 I HN 0.389 nan 8.210 nan 0.000 0.413 60 E N 1.377 121.699 120.200 0.203 0.000 2.038 60 E HA -0.332 4.019 4.350 0.001 0.000 0.195 60 E C 2.136 178.792 176.600 0.094 0.000 1.000 60 E CA 1.742 58.224 56.400 0.136 0.000 0.803 60 E CB 0.037 29.839 29.700 0.170 0.000 0.750 60 E HN 0.153 nan 8.360 nan 0.000 0.448 61 K N 0.125 120.602 120.400 0.129 0.000 2.063 61 K HA -0.139 4.181 4.320 0.001 0.000 0.208 61 K C 1.899 178.558 176.600 0.100 0.000 1.048 61 K CA 1.532 57.897 56.287 0.130 0.000 0.928 61 K CB -0.467 32.200 32.500 0.278 0.000 0.713 61 K HN 0.078 nan 8.250 nan 0.000 0.442 62 V N -0.065 119.903 119.914 0.091 0.000 2.295 62 V HA -0.239 3.882 4.120 0.001 0.000 0.246 62 V C 2.298 178.421 176.094 0.047 0.000 1.049 62 V CA 1.764 64.100 62.300 0.060 0.000 1.024 62 V CB -0.429 31.421 31.823 0.046 0.000 0.648 62 V HN 0.157 nan 8.190 nan 0.000 0.447 63 V N 0.530 120.470 119.914 0.043 0.000 2.231 63 V HA -0.327 3.793 4.120 0.001 0.000 0.248 63 V C 2.323 178.431 176.094 0.022 0.000 1.054 63 V CA 2.505 64.820 62.300 0.026 0.000 1.015 63 V CB -0.808 31.019 31.823 0.007 0.000 0.638 63 V HN 0.562 nan 8.190 nan 0.000 0.444 64 D N -0.114 120.301 120.400 0.026 0.000 2.097 64 D HA -0.130 4.511 4.640 0.001 0.000 0.195 64 D C 2.141 178.455 176.300 0.023 0.000 0.989 64 D CA 1.386 55.397 54.000 0.019 0.000 0.827 64 D CB -0.545 40.265 40.800 0.016 0.000 0.966 64 D HN 0.326 nan 8.370 nan 0.000 0.456 65 V N 0.607 120.541 119.914 0.033 0.000 2.343 65 V HA -0.189 3.932 4.120 0.001 0.000 0.247 65 V C 2.606 178.715 176.094 0.026 0.000 1.051 65 V CA 0.989 63.309 62.300 0.033 0.000 1.036 65 V CB -0.424 31.426 31.823 0.044 0.000 0.654 65 V HN 0.061 nan 8.190 nan 0.000 0.451 66 V N -0.391 119.538 119.914 0.026 0.000 2.307 66 V HA -0.136 3.985 4.120 0.001 0.000 0.245 66 V C 1.377 177.480 176.094 0.014 0.000 1.045 66 V CA 1.656 63.969 62.300 0.021 0.000 1.024 66 V CB -0.994 30.845 31.823 0.026 0.000 0.651 66 V HN 0.853 nan 8.190 nan 0.000 0.449 67 N N -0.275 118.433 118.700 0.013 0.000 2.726 67 N HA -0.176 4.564 4.740 0.001 0.000 0.253 67 N C 0.729 176.242 175.510 0.005 0.000 1.059 67 N CA 1.380 54.434 53.050 0.008 0.000 0.701 67 N CB -1.297 37.194 38.487 0.006 0.000 0.899 67 N HN 0.871 nan 8.380 nan 0.000 0.548 68 G N -0.431 108.373 108.800 0.007 0.000 2.196 68 G HA2 -0.423 3.537 3.960 0.001 0.000 0.268 68 G HA3 -0.423 3.537 3.960 0.001 0.000 0.268 68 G C 1.210 176.112 174.900 0.004 0.000 0.975 68 G CA 0.916 46.019 45.100 0.005 0.000 0.648 68 G HN 0.647 nan 8.290 nan 0.000 0.538 69 R N -0.353 120.149 120.500 0.004 0.000 2.090 69 R HA 0.289 4.629 4.340 0.001 0.000 0.228 69 R C 1.492 177.789 176.300 -0.004 0.000 1.110 69 R CA 1.734 57.832 56.100 -0.003 0.000 0.973 69 R CB -0.079 30.218 30.300 -0.005 0.000 0.869 69 R HN 0.973 nan 8.270 nan 0.000 0.440 70 V N -2.927 116.992 119.914 0.008 0.000 3.182 70 V HA 0.326 4.447 4.120 0.001 0.000 0.308 70 V C -1.333 174.795 176.094 0.057 0.000 1.240 70 V CA -1.373 60.937 62.300 0.016 0.000 1.063 70 V CB 2.039 33.858 31.823 -0.006 0.000 1.076 70 V HN -0.028 nan 8.190 nan 0.000 0.446 71 Q N 0.639 120.508 119.800 0.116 0.000 2.314 71 Q HA 0.620 4.961 4.340 0.001 0.000 0.258 71 Q C -0.872 175.228 176.000 0.167 0.000 0.954 71 Q CA -0.397 55.507 55.803 0.167 0.000 0.890 71 Q CB 1.796 30.706 28.738 0.287 0.000 1.210 71 Q HN 0.650 nan 8.270 nan 0.000 0.410 72 V N 4.777 124.763 119.914 0.120 0.000 2.328 72 V HA 0.341 4.462 4.120 0.001 0.000 0.278 72 V C -0.253 175.899 176.094 0.096 0.000 1.021 72 V CA -0.453 61.905 62.300 0.096 0.000 0.838 72 V CB 0.708 32.566 31.823 0.060 0.000 0.999 72 V HN 0.624 nan 8.190 nan 0.000 0.447 73 I N 4.467 125.087 120.570 0.083 0.000 2.321 73 I HA 0.656 4.827 4.170 0.001 0.000 0.291 73 I C 0.500 176.631 176.117 0.022 0.000 0.998 73 I CA -0.356 60.965 61.300 0.035 0.000 1.227 73 I CB 1.575 39.533 38.000 -0.069 0.000 1.368 73 I HN 0.626 nan 8.210 nan 0.000 0.466 74 A N 4.899 127.744 122.820 0.042 0.000 2.276 74 A HA 0.674 4.995 4.320 0.001 0.000 0.316 74 A C 0.512 178.146 177.584 0.083 0.000 1.229 74 A CA -0.562 51.512 52.037 0.062 0.000 0.851 74 A CB 0.731 19.791 19.000 0.100 0.000 1.165 74 A HN 0.853 nan 8.150 nan 0.000 0.513 75 G N 0.785 109.632 108.800 0.077 0.000 2.202 75 G HA2 0.489 4.449 3.960 0.001 0.000 0.251 75 G HA3 0.489 4.449 3.960 0.001 0.000 0.251 75 G C 0.548 175.613 174.900 0.276 0.000 1.219 75 G CA 0.541 45.730 45.100 0.149 0.000 0.943 75 G HN 1.798 nan 8.290 nan 0.000 0.465 76 A N 2.438 125.402 122.820 0.240 0.000 2.596 76 A HA 0.637 4.958 4.320 0.001 0.000 0.276 76 A C 0.965 178.662 177.584 0.187 0.000 0.962 76 A CA 0.487 52.652 52.037 0.213 0.000 1.010 76 A CB 0.056 19.161 19.000 0.175 0.000 1.220 76 A HN 1.225 nan 8.150 nan 0.000 0.549 77 G N -0.401 108.542 108.800 0.238 0.000 2.504 77 G HA2 0.543 4.504 3.960 0.001 0.000 0.288 77 G HA3 0.543 4.504 3.960 0.001 0.000 0.288 77 G C -0.156 174.893 174.900 0.249 0.000 1.182 77 G CA 0.339 45.601 45.100 0.270 0.000 0.894 77 G HN 0.933 nan 8.290 nan 0.000 0.521 78 S N -1.215 114.616 115.700 0.220 0.000 2.595 78 S HA 0.259 4.730 4.470 0.001 0.000 0.270 78 S C 0.128 174.656 174.600 -0.121 0.000 1.145 78 S CA -0.371 57.911 58.200 0.137 0.000 0.825 78 S CB 1.230 64.497 63.200 0.112 0.000 1.107 78 S HN 0.794 nan 8.310 nan 0.000 0.461 79 N N 0.734 119.183 118.700 -0.418 0.000 2.322 79 N HA 0.116 4.856 4.740 0.001 0.000 0.194 79 N C 0.149 175.504 175.510 -0.259 0.000 1.126 79 N CA -0.019 52.694 53.050 -0.562 0.000 0.845 79 N CB -0.442 37.533 38.487 -0.854 0.000 0.976 79 N HN 0.418 nan 8.380 nan 0.000 0.475 80 C N 0.762 120.010 119.300 -0.087 0.000 2.319 80 C HA 0.464 4.925 4.460 0.001 0.000 0.323 80 C C 1.697 176.731 174.990 0.073 0.000 1.277 80 C CA -0.366 58.645 59.018 -0.012 0.000 1.517 80 C CB -0.091 27.648 27.740 -0.001 0.000 2.206 80 C HN 0.458 nan 8.230 nan 0.000 0.486 81 T N 2.222 116.835 114.554 0.097 0.000 2.746 81 T HA -0.186 4.165 4.350 0.001 0.000 0.267 81 T C 1.670 176.345 174.700 -0.041 0.000 1.039 81 T CA 2.142 64.262 62.100 0.033 0.000 1.142 81 T CB -0.199 68.682 68.868 0.022 0.000 0.866 81 T HN 0.927 nan 8.240 nan 0.000 0.444 82 E N 0.967 121.159 120.200 -0.013 0.000 2.085 82 E HA -0.231 4.119 4.350 0.001 0.000 0.194 82 E C 2.228 178.829 176.600 0.003 0.000 0.994 82 E CA 1.342 57.736 56.400 -0.011 0.000 0.801 82 E CB -0.082 29.616 29.700 -0.003 0.000 0.743 82 E HN 0.626 nan 8.360 nan 0.000 0.453 83 E N -0.048 120.162 120.200 0.017 0.000 2.047 83 E HA -0.200 4.151 4.350 0.001 0.000 0.191 83 E C 2.027 178.643 176.600 0.026 0.000 0.987 83 E CA 0.955 57.373 56.400 0.030 0.000 0.799 83 E CB -0.200 29.524 29.700 0.041 0.000 0.752 83 E HN 0.347 nan 8.360 nan 0.000 0.449 84 A N 1.309 124.148 122.820 0.031 0.000 1.903 84 A HA -0.245 4.075 4.320 0.001 0.000 0.219 84 A C 2.175 179.753 177.584 -0.010 0.000 1.191 84 A CA 1.819 53.867 52.037 0.020 0.000 0.638 84 A CB -0.839 18.143 19.000 -0.030 0.000 0.823 84 A HN 0.371 nan 8.150 nan 0.000 0.451 85 I N -0.655 119.889 120.570 -0.043 0.000 2.142 85 I HA -0.292 3.878 4.170 0.001 0.000 0.240 85 I C 2.647 178.776 176.117 0.019 0.000 1.078 85 I CA 1.954 63.236 61.300 -0.030 0.000 1.343 85 I CB -0.350 37.626 38.000 -0.041 0.000 1.046 85 I HN 0.646 nan 8.210 nan 0.000 0.405 86 E N 1.493 121.712 120.200 0.032 0.000 2.077 86 E HA -0.236 4.114 4.350 0.001 0.000 0.193 86 E C 2.324 178.977 176.600 0.089 0.000 0.989 86 E CA 1.329 57.768 56.400 0.065 0.000 0.800 86 E CB -0.178 29.564 29.700 0.070 0.000 0.746 86 E HN 0.458 nan 8.360 nan 0.000 0.452 87 L N 0.806 122.061 121.223 0.053 0.000 2.083 87 L HA -0.161 4.179 4.340 0.001 0.000 0.209 87 L C 2.722 179.690 176.870 0.162 0.000 1.083 87 L CA 1.283 56.164 54.840 0.070 0.000 0.752 87 L CB -0.292 41.765 42.059 -0.003 0.000 0.899 87 L HN 0.117 nan 8.230 nan 0.000 0.433 88 S N -0.683 115.082 115.700 0.109 0.000 2.371 88 S HA -0.117 4.353 4.470 0.001 0.000 0.224 88 S C 2.067 176.720 174.600 0.088 0.000 1.029 88 S CA 1.064 59.321 58.200 0.095 0.000 0.978 88 S CB -0.191 63.040 63.200 0.052 0.000 0.833 88 S HN 0.149 nan 8.310 nan 0.000 0.466 89 V N 1.469 121.436 119.914 0.088 0.000 2.332 89 V HA -0.178 3.942 4.120 0.001 0.000 0.248 89 V C 1.909 178.060 176.094 0.096 0.000 1.055 89 V CA 1.824 64.171 62.300 0.077 0.000 1.038 89 V CB -0.737 31.131 31.823 0.075 0.000 0.651 89 V HN 0.507 nan 8.190 nan 0.000 0.450 90 F N 1.458 121.424 119.950 0.027 0.000 2.171 90 F HA -0.132 4.395 4.527 0.000 0.000 0.300 90 F C 2.245 178.069 175.800 0.040 0.000 1.090 90 F CA 1.329 59.348 58.000 0.032 0.000 1.293 90 F CB -0.496 38.517 39.000 0.023 0.000 1.013 90 F HN 0.073 nan 8.300 nan 0.000 0.486 91 A N -0.124 122.702 122.820 0.010 0.000 1.902 91 A HA -0.220 4.100 4.320 0.001 0.000 0.217 91 A C 2.245 179.747 177.584 -0.136 0.000 1.181 91 A CA 1.746 53.749 52.037 -0.058 0.000 0.623 91 A CB -1.029 18.024 19.000 0.090 0.000 0.818 91 A HN 0.554 nan 8.150 nan 0.000 0.443 92 E N -0.223 119.930 120.200 -0.078 0.000 2.023 92 E HA -0.254 4.096 4.350 0.001 0.000 0.196 92 E C 1.375 177.900 176.600 -0.125 0.000 1.003 92 E CA 1.512 57.870 56.400 -0.071 0.000 0.809 92 E CB -0.155 29.528 29.700 -0.028 0.000 0.755 92 E HN 0.513 nan 8.360 nan 0.000 0.449 93 D N -0.052 120.250 120.400 -0.164 0.000 2.178 93 D HA -0.134 4.506 4.640 0.001 0.000 0.201 93 D C 1.751 177.894 176.300 -0.263 0.000 0.980 93 D CA 0.567 54.462 54.000 -0.175 0.000 0.842 93 D CB -0.086 40.628 40.800 -0.143 0.000 0.948 93 D HN 0.092 nan 8.370 nan 0.000 0.472 94 V N -0.499 119.133 119.914 -0.469 0.000 3.380 94 V HA 0.145 4.265 4.120 0.001 0.000 0.268 94 V C 1.292 177.264 176.094 -0.204 0.000 1.168 94 V CA 1.332 63.371 62.300 -0.435 0.000 1.156 94 V CB -0.118 31.242 31.823 -0.772 0.000 0.785 94 V HN 0.428 nan 8.190 nan 0.000 0.487 95 G N -0.442 108.266 108.800 -0.152 0.000 2.134 95 G HA2 -0.077 3.884 3.960 0.001 0.000 0.209 95 G HA3 -0.077 3.884 3.960 0.001 0.000 0.209 95 G C 0.196 175.067 174.900 -0.048 0.000 0.993 95 G CA 0.160 45.213 45.100 -0.078 0.000 0.669 95 G HN 1.232 nan 8.290 nan 0.000 0.519 96 A N -0.144 122.645 122.820 -0.052 0.000 2.332 96 A HA 0.613 4.933 4.320 0.001 0.000 0.258 96 A C 1.161 178.753 177.584 0.013 0.000 1.087 96 A CA 0.537 52.571 52.037 -0.006 0.000 0.802 96 A CB 0.429 19.434 19.000 0.008 0.000 1.042 96 A HN 0.171 nan 8.150 nan 0.000 0.489 97 D N 0.044 120.469 120.400 0.042 0.000 2.289 97 D HA 0.305 4.945 4.640 0.001 0.000 0.207 97 D C 0.653 177.002 176.300 0.082 0.000 0.966 97 D CA 1.683 55.715 54.000 0.052 0.000 0.868 97 D CB 0.260 41.100 40.800 0.066 0.000 0.943 97 D HN 0.715 nan 8.370 nan 0.000 0.514 98 A N -0.305 122.579 122.820 0.106 0.000 2.564 98 A HA 0.519 4.839 4.320 0.001 0.000 0.291 98 A C -1.658 175.975 177.584 0.081 0.000 1.102 98 A CA -0.545 51.575 52.037 0.138 0.000 0.660 98 A CB 1.436 20.628 19.000 0.321 0.000 1.283 98 A HN -0.097 nan 8.150 nan 0.000 0.430 99 V N 0.748 120.700 119.914 0.063 0.000 2.540 99 V HA 0.536 4.657 4.120 0.001 0.000 0.302 99 V C -0.779 175.315 176.094 -0.001 0.000 1.035 99 V CA -0.454 61.875 62.300 0.047 0.000 0.873 99 V CB 1.478 33.341 31.823 0.066 0.000 0.992 99 V HN 0.870 nan 8.190 nan 0.000 0.428 100 L N 4.768 125.990 121.223 -0.001 0.000 2.265 100 L HA 0.625 4.965 4.340 0.001 0.000 0.288 100 L C 0.134 177.068 176.870 0.106 0.000 1.058 100 L CA 0.846 55.675 54.840 -0.018 0.000 0.809 100 L CB 1.518 43.537 42.059 -0.066 0.000 1.179 100 L HN 0.636 nan 8.230 nan 0.000 0.429 101 S N 5.956 121.743 115.700 0.144 0.000 2.733 101 S HA 0.470 4.940 4.470 0.001 0.000 0.307 101 S C -0.425 174.436 174.600 0.435 0.000 1.127 101 S CA -0.657 57.722 58.200 0.299 0.000 1.097 101 S CB 0.437 63.839 63.200 0.337 0.000 1.003 101 S HN 0.647 nan 8.310 nan 0.000 0.477 102 I N 4.975 125.808 120.570 0.438 0.000 2.575 102 I HA 0.245 4.416 4.170 0.001 0.000 0.285 102 I C 0.796 177.140 176.117 0.379 0.000 1.085 102 I CA -0.227 61.299 61.300 0.377 0.000 1.403 102 I CB 1.147 39.331 38.000 0.306 0.000 1.409 102 I HN 0.681 nan 8.210 nan 0.000 0.557 103 T N 5.095 119.833 114.554 0.308 0.000 2.902 103 T HA 0.199 4.549 4.350 0.001 0.000 0.301 103 T C -2.330 172.295 174.700 -0.126 0.000 1.012 103 T CA -1.226 60.946 62.100 0.119 0.000 1.151 103 T CB 0.281 69.211 68.868 0.103 0.000 0.946 103 T HN 0.348 nan 8.240 nan 0.000 0.542 104 P HA -0.005 nan 4.420 nan 0.000 0.257 104 P C -0.578 176.492 177.300 -0.384 0.000 1.153 104 P CA 0.328 63.080 63.100 -0.579 0.000 0.762 104 P CB -0.223 31.078 31.700 -0.664 0.000 0.743 105 Y N 3.054 123.314 120.300 -0.067 0.000 2.335 105 Y HA 0.392 4.942 4.550 0.001 0.000 0.323 105 Y C 1.554 177.503 175.900 0.081 0.000 1.224 105 Y CA -1.120 56.978 58.100 -0.002 0.000 1.241 105 Y CB 0.139 38.611 38.460 0.021 0.000 1.235 105 Y HN 0.553 nan 8.280 nan 0.000 0.492 106 Y N 1.479 121.828 120.300 0.081 0.000 2.760 106 Y HA -0.466 4.085 4.550 0.001 0.000 0.484 106 Y C 1.195 177.077 175.900 -0.029 0.000 1.172 106 Y CA 2.288 60.416 58.100 0.047 0.000 2.808 106 Y CB -1.789 36.746 38.460 0.124 0.000 0.948 106 Y HN 0.795 nan 8.280 nan 0.000 0.551 107 N N 2.034 120.457 118.700 -0.462 0.000 2.521 107 N HA -0.019 4.722 4.740 0.001 0.000 0.188 107 N C 0.030 175.361 175.510 -0.298 0.000 1.146 107 N CA 1.132 53.872 53.050 -0.516 0.000 0.893 107 N CB -0.417 37.820 38.487 -0.415 0.000 0.975 107 N HN 0.668 nan 8.380 nan 0.000 0.451 108 K N 0.501 120.773 120.400 -0.213 0.000 3.451 108 K HA -0.115 4.205 4.320 0.001 0.000 0.273 108 K C -2.092 174.425 176.600 -0.139 0.000 0.944 108 K CA 0.329 56.530 56.287 -0.144 0.000 0.734 108 K CB -1.380 31.057 32.500 -0.105 0.000 1.437 108 K HN 0.468 nan 8.250 nan 0.000 0.454 109 P HA -0.047 nan 4.420 nan 0.000 0.269 109 P C 0.475 177.718 177.300 -0.094 0.000 1.209 109 P CA 0.081 63.096 63.100 -0.141 0.000 0.776 109 P CB 0.547 32.132 31.700 -0.192 0.000 0.876 110 T N -0.566 113.947 114.554 -0.068 0.000 2.701 110 T HA 0.005 4.355 4.350 0.001 0.000 0.303 110 T C 1.458 176.143 174.700 -0.025 0.000 1.030 110 T CA -0.384 61.692 62.100 -0.039 0.000 1.010 110 T CB 0.236 69.087 68.868 -0.028 0.000 1.007 110 T HN 0.314 nan 8.240 nan 0.000 0.532 111 Q N 0.037 119.836 119.800 -0.003 0.000 2.135 111 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 111 Q C 2.147 178.165 176.000 0.030 0.000 0.981 111 Q CA 1.829 57.645 55.803 0.022 0.000 0.856 111 Q CB -0.502 28.255 28.738 0.031 0.000 0.902 111 Q HN 0.884 nan 8.270 nan 0.000 0.425 112 E N 0.207 120.418 120.200 0.018 0.000 2.047 112 E HA -0.101 4.250 4.350 0.001 0.000 0.191 112 E C 2.004 178.614 176.600 0.017 0.000 0.987 112 E CA 1.457 57.872 56.400 0.024 0.000 0.799 112 E CB -0.718 28.992 29.700 0.016 0.000 0.752 112 E HN 0.374 nan 8.360 nan 0.000 0.449 113 G N 0.901 109.694 108.800 -0.011 0.000 2.440 113 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 113 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 113 G C 1.622 176.491 174.900 -0.051 0.000 1.154 113 G CA 1.061 46.140 45.100 -0.035 0.000 0.767 113 G HN 0.299 nan 8.290 nan 0.000 0.552 114 L N -0.285 120.901 121.223 -0.062 0.000 2.013 114 L HA -0.150 4.190 4.340 0.001 0.000 0.212 114 L C 2.988 179.898 176.870 0.065 0.000 1.073 114 L CA 1.720 56.517 54.840 -0.073 0.000 0.753 114 L CB -0.434 41.640 42.059 0.024 0.000 0.890 114 L HN 0.203 nan 8.230 nan 0.000 0.432 115 R N 0.593 121.168 120.500 0.126 0.000 2.073 115 R HA -0.199 4.141 4.340 0.001 0.000 0.234 115 R C 2.353 178.744 176.300 0.152 0.000 1.134 115 R CA 1.730 57.939 56.100 0.181 0.000 0.952 115 R CB -0.049 30.336 30.300 0.142 0.000 0.850 115 R HN 0.316 nan 8.270 nan 0.000 0.433 116 K N -1.101 119.353 120.400 0.089 0.000 2.032 116 K HA -0.233 4.087 4.320 0.001 0.000 0.209 116 K C 2.114 178.730 176.600 0.027 0.000 1.048 116 K CA 1.943 58.267 56.287 0.063 0.000 0.927 116 K CB -0.455 32.066 32.500 0.035 0.000 0.712 116 K HN 0.350 nan 8.250 nan 0.000 0.441 117 H N 0.033 119.029 119.070 -0.124 0.000 2.289 117 H HA -0.163 4.393 4.556 0.001 0.000 0.296 117 H C 1.690 176.899 175.328 -0.198 0.000 1.091 117 H CA 2.134 58.042 56.048 -0.234 0.000 1.274 117 H CB -0.120 29.383 29.762 -0.432 0.000 1.364 117 H HN 0.089 nan 8.280 nan 0.000 0.490 118 F N 0.189 120.157 119.950 0.030 0.000 2.234 118 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 118 F C 2.799 178.459 175.800 -0.233 0.000 1.087 118 F CA 1.155 59.111 58.000 -0.073 0.000 1.340 118 F CB -1.033 37.988 39.000 0.035 0.000 1.031 118 F HN 0.355 nan 8.300 nan 0.000 0.500 119 G N 0.069 108.851 108.800 -0.031 0.000 2.440 119 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 119 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 119 G C 1.937 176.633 174.900 -0.341 0.000 1.154 119 G CA 0.683 45.586 45.100 -0.328 0.000 0.767 119 G HN 0.129 nan 8.290 nan 0.000 0.552 120 K N 0.295 120.589 120.400 -0.177 0.000 2.097 120 K HA 0.033 4.353 4.320 0.001 0.000 0.205 120 K C 2.657 179.154 176.600 -0.171 0.000 1.050 120 K CA 0.616 56.814 56.287 -0.148 0.000 0.938 120 K CB -0.847 31.572 32.500 -0.135 0.000 0.718 120 K HN 0.291 nan 8.250 nan 0.000 0.442 121 V N 1.758 121.551 119.914 -0.203 0.000 2.261 121 V HA -0.261 3.859 4.120 0.001 0.000 0.246 121 V C 2.517 178.526 176.094 -0.141 0.000 1.047 121 V CA 2.101 64.316 62.300 -0.141 0.000 1.015 121 V CB -0.880 30.897 31.823 -0.077 0.000 0.642 121 V HN 0.296 nan 8.190 nan 0.000 0.446 122 A N -0.432 122.234 122.820 -0.257 0.000 1.908 122 A HA -0.288 4.032 4.320 0.001 0.000 0.218 122 A C 2.140 179.597 177.584 -0.213 0.000 1.181 122 A CA 2.140 53.988 52.037 -0.316 0.000 0.627 122 A CB -0.574 17.983 19.000 -0.739 0.000 0.818 122 A HN 0.656 nan 8.150 nan 0.000 0.445 123 E N 0.125 120.186 120.200 -0.232 0.000 2.204 123 E HA -0.133 4.217 4.350 0.001 0.000 0.195 123 E C 2.191 178.779 176.600 -0.020 0.000 0.990 123 E CA 1.241 57.615 56.400 -0.043 0.000 0.821 123 E CB -0.164 29.538 29.700 0.004 0.000 0.750 123 E HN 0.813 nan 8.360 nan 0.000 0.477 124 S N 0.506 116.181 115.700 -0.043 0.000 2.515 124 S HA -0.019 4.451 4.470 0.001 0.000 0.231 124 S C 0.946 175.545 174.600 -0.002 0.000 0.987 124 S CA 0.149 58.339 58.200 -0.017 0.000 0.936 124 S CB -0.561 62.626 63.200 -0.022 0.000 0.766 124 S HN 0.325 nan 8.310 nan 0.000 0.528 125 I N -3.349 117.218 120.570 -0.004 0.000 3.102 125 I HA 0.556 4.727 4.170 0.001 0.000 0.310 125 I C -0.404 175.721 176.117 0.013 0.000 1.246 125 I CA -1.249 60.055 61.300 0.006 0.000 0.979 125 I CB 1.682 39.688 38.000 0.009 0.000 1.267 125 I HN -0.227 nan 8.210 nan 0.000 0.451 126 N N 1.622 120.331 118.700 0.015 0.000 2.254 126 N HA 0.359 5.100 4.740 0.001 0.000 0.190 126 N C -0.116 175.407 175.510 0.021 0.000 1.107 126 N CA -0.358 52.705 53.050 0.020 0.000 0.869 126 N CB 0.356 38.853 38.487 0.016 0.000 0.983 126 N HN 0.368 nan 8.380 nan 0.000 0.487 127 L N 2.113 123.349 121.223 0.022 0.000 2.467 127 L HA 0.194 4.534 4.340 0.001 0.000 0.270 127 L C -2.024 174.876 176.870 0.049 0.000 1.205 127 L CA -1.604 53.255 54.840 0.032 0.000 0.828 127 L CB 0.057 42.138 42.059 0.036 0.000 1.101 127 L HN -0.155 nan 8.230 nan 0.000 0.479 128 P HA 0.135 nan 4.420 nan 0.000 0.268 128 P C -0.718 176.673 177.300 0.151 0.000 1.204 128 P CA 0.296 63.467 63.100 0.119 0.000 0.768 128 P CB 0.460 32.240 31.700 0.134 0.000 0.842 129 I N 2.621 123.256 120.570 0.109 0.000 2.354 129 I HA 0.219 4.390 4.170 0.001 0.000 0.292 129 I C -0.173 175.929 176.117 -0.027 0.000 0.989 129 I CA -1.042 60.278 61.300 0.034 0.000 1.188 129 I CB 1.737 39.732 38.000 -0.009 0.000 1.342 129 I HN -0.027 nan 8.210 nan 0.000 0.457 130 V N 7.318 127.148 119.914 -0.140 0.000 2.348 130 V HA 0.314 4.435 4.120 0.001 0.000 0.270 130 V C 0.336 176.326 176.094 -0.173 0.000 1.037 130 V CA -0.564 61.583 62.300 -0.255 0.000 0.872 130 V CB 0.815 32.347 31.823 -0.486 0.000 1.002 130 V HN 0.487 nan 8.190 nan 0.000 0.464 131 L N 4.688 125.789 121.223 -0.203 0.000 2.436 131 L HA 0.391 4.731 4.340 0.001 0.000 0.265 131 L C -0.555 176.306 176.870 -0.015 0.000 1.168 131 L CA -0.345 54.339 54.840 -0.261 0.000 0.815 131 L CB 0.460 42.246 42.059 -0.456 0.000 1.109 131 L HN 0.585 nan 8.230 nan 0.000 0.462 132 Y N 2.810 123.068 120.300 -0.071 0.000 2.327 132 Y HA 0.367 4.917 4.550 0.001 0.000 0.325 132 Y C -0.822 175.116 175.900 0.063 0.000 0.999 132 Y CA -1.828 56.272 58.100 0.001 0.000 1.195 132 Y CB 1.329 39.810 38.460 0.034 0.000 1.132 132 Y HN 0.541 nan 8.280 nan 0.000 0.455 133 N N 4.249 123.028 118.700 0.132 0.000 2.444 133 N HA 0.502 5.243 4.740 0.001 0.000 0.262 133 N C -1.820 173.602 175.510 -0.147 0.000 0.974 133 N CA -0.238 52.790 53.050 -0.037 0.000 0.933 133 N CB 1.532 40.045 38.487 0.043 0.000 1.137 133 N HN 0.416 nan 8.380 nan 0.000 0.498 134 V N 7.079 126.827 119.914 -0.278 0.000 2.666 134 V HA 0.386 4.506 4.120 0.001 0.000 0.261 134 V C -1.912 174.110 176.094 -0.120 0.000 0.892 134 V CA -1.434 60.740 62.300 -0.210 0.000 0.937 134 V CB 1.342 32.952 31.823 -0.356 0.000 1.063 134 V HN 0.630 nan 8.190 nan 0.000 0.494 135 P HA -0.164 nan 4.420 nan 0.000 0.218 135 P C 1.655 178.941 177.300 -0.024 0.000 1.146 135 P CA 2.087 65.168 63.100 -0.032 0.000 0.813 135 P CB 0.072 31.763 31.700 -0.015 0.000 0.778 136 S N -1.546 114.136 115.700 -0.030 0.000 2.515 136 S HA 0.012 4.482 4.470 0.001 0.000 0.231 136 S C 1.891 176.478 174.600 -0.021 0.000 0.987 136 S CA 0.403 58.588 58.200 -0.024 0.000 0.936 136 S CB -0.543 62.636 63.200 -0.033 0.000 0.766 136 S HN 0.170 nan 8.310 nan 0.000 0.528 137 R N 0.420 120.903 120.500 -0.029 0.000 2.194 137 R HA 0.115 4.455 4.340 0.001 0.000 0.194 137 R C 2.407 178.714 176.300 0.013 0.000 0.985 137 R CA 1.189 57.275 56.100 -0.023 0.000 1.104 137 R CB -0.391 29.878 30.300 -0.052 0.000 1.092 137 R HN 0.631 nan 8.270 nan 0.000 0.555 138 T N -1.998 112.564 114.554 0.013 0.000 3.067 138 T HA 0.214 4.565 4.350 0.001 0.000 0.257 138 T C 1.259 175.997 174.700 0.063 0.000 1.105 138 T CA 0.594 62.740 62.100 0.077 0.000 1.104 138 T CB 0.451 69.343 68.868 0.040 0.000 0.925 138 T HN 0.235 nan 8.240 nan 0.000 0.498 139 A N -0.539 122.300 122.820 0.031 0.000 2.861 139 A HA -0.057 4.263 4.320 0.001 0.000 0.261 139 A C 0.464 178.048 177.584 -0.000 0.000 1.351 139 A CA 0.849 52.897 52.037 0.019 0.000 0.904 139 A CB -2.322 16.700 19.000 0.036 0.000 1.076 139 A HN 1.182 nan 8.150 nan 0.000 0.729 140 V N -0.379 119.531 119.914 -0.007 0.000 2.760 140 V HA 0.669 4.789 4.120 0.001 0.000 0.309 140 V C -0.650 175.440 176.094 -0.007 0.000 1.077 140 V CA -0.324 61.967 62.300 -0.016 0.000 0.910 140 V CB 2.031 33.830 31.823 -0.039 0.000 1.008 140 V HN 0.669 nan 8.190 nan 0.000 0.424 141 N N 4.687 123.388 118.700 0.001 0.000 2.457 141 N HA 0.380 5.121 4.740 0.001 0.000 0.250 141 N C -0.804 174.725 175.510 0.031 0.000 0.982 141 N CA -0.457 52.601 53.050 0.013 0.000 0.941 141 N CB 1.388 39.883 38.487 0.012 0.000 1.120 141 N HN 0.648 nan 8.380 nan 0.000 0.505 142 L N 3.258 124.512 121.223 0.051 0.000 2.565 142 L HA 0.200 4.540 4.340 0.001 0.000 0.275 142 L C -0.015 176.891 176.870 0.061 0.000 1.137 142 L CA 0.291 55.180 54.840 0.082 0.000 0.915 142 L CB -0.492 41.639 42.059 0.120 0.000 1.232 142 L HN 0.560 nan 8.230 nan 0.000 0.473 143 E N 6.660 126.894 120.200 0.057 0.000 2.373 143 E HA 0.100 4.450 4.350 0.001 0.000 0.267 143 E C -1.658 174.971 176.600 0.049 0.000 1.032 143 E CA -1.300 55.127 56.400 0.046 0.000 0.889 143 E CB 0.617 30.341 29.700 0.040 0.000 0.984 143 E HN 0.512 nan 8.360 nan 0.000 0.425 144 P HA -0.258 nan 4.420 nan 0.000 0.216 144 P C 0.709 178.036 177.300 0.046 0.000 1.150 144 P CA 1.713 64.840 63.100 0.045 0.000 0.843 144 P CB 0.136 31.865 31.700 0.048 0.000 0.787 145 K N -1.564 118.863 120.400 0.045 0.000 2.209 145 K HA -0.046 4.275 4.320 0.001 0.000 0.204 145 K C 1.604 178.234 176.600 0.050 0.000 1.048 145 K CA 1.591 57.904 56.287 0.043 0.000 0.940 145 K CB -1.370 31.154 32.500 0.039 0.000 0.729 145 K HN 0.060 nan 8.250 nan 0.000 0.451 146 T N 1.108 115.698 114.554 0.059 0.000 2.851 146 T HA -0.036 4.315 4.350 0.001 0.000 0.262 146 T C 2.070 176.820 174.700 0.085 0.000 1.043 146 T CA 1.048 63.196 62.100 0.080 0.000 1.140 146 T CB -0.207 68.720 68.868 0.097 0.000 0.872 146 T HN 0.018 nan 8.240 nan 0.000 0.446 147 V N 1.902 121.854 119.914 0.063 0.000 2.332 147 V HA -0.210 3.910 4.120 0.001 0.000 0.248 147 V C 2.503 178.623 176.094 0.044 0.000 1.055 147 V CA 1.725 64.049 62.300 0.041 0.000 1.038 147 V CB -0.623 31.212 31.823 0.021 0.000 0.651 147 V HN 0.438 nan 8.190 nan 0.000 0.450 148 K N 0.144 120.569 120.400 0.041 0.000 2.009 148 K HA -0.169 4.152 4.320 0.001 0.000 0.210 148 K C 2.172 178.794 176.600 0.036 0.000 1.049 148 K CA 1.709 58.015 56.287 0.032 0.000 0.929 148 K CB -0.295 32.221 32.500 0.026 0.000 0.714 148 K HN 0.386 nan 8.250 nan 0.000 0.440 149 L N 0.976 122.226 121.223 0.045 0.000 2.079 149 L HA -0.222 4.119 4.340 0.001 0.000 0.210 149 L C 2.452 179.363 176.870 0.069 0.000 1.081 149 L CA 1.062 55.930 54.840 0.045 0.000 0.752 149 L CB -0.391 41.701 42.059 0.055 0.000 0.896 149 L HN 0.254 nan 8.230 nan 0.000 0.433 150 L N -0.599 120.692 121.223 0.114 0.000 2.005 150 L HA -0.172 4.169 4.340 0.001 0.000 0.207 150 L C 2.882 179.856 176.870 0.173 0.000 1.072 150 L CA 1.229 56.187 54.840 0.197 0.000 0.744 150 L CB -0.695 41.479 42.059 0.192 0.000 0.895 150 L HN 0.219 nan 8.230 nan 0.000 0.433 151 A N -0.290 122.588 122.820 0.097 0.000 1.940 151 A HA -0.239 4.081 4.320 0.001 0.000 0.219 151 A C 2.144 179.754 177.584 0.044 0.000 1.176 151 A CA 1.746 53.827 52.037 0.073 0.000 0.631 151 A CB -0.476 18.550 19.000 0.043 0.000 0.814 151 A HN 0.460 nan 8.150 nan 0.000 0.446 152 E N -0.880 119.331 120.200 0.018 0.000 2.077 152 E HA -0.227 4.124 4.350 0.001 0.000 0.193 152 E C 2.054 178.610 176.600 -0.073 0.000 0.989 152 E CA 1.437 57.825 56.400 -0.019 0.000 0.800 152 E CB -0.083 29.604 29.700 -0.021 0.000 0.746 152 E HN 0.824 nan 8.360 nan 0.000 0.452 153 E N -0.687 119.434 120.200 -0.132 0.000 2.170 153 E HA -0.067 4.283 4.350 0.001 0.000 0.191 153 E C -0.472 175.819 176.600 -0.516 0.000 0.981 153 E CA 0.475 56.638 56.400 -0.395 0.000 0.830 153 E CB 0.373 29.708 29.700 -0.607 0.000 0.775 153 E HN 0.136 nan 8.360 nan 0.000 0.470 154 Y N -0.246 120.066 120.300 0.020 0.000 2.346 154 Y HA 0.169 4.719 4.550 0.000 0.000 0.332 154 Y C 0.837 176.746 175.900 0.016 0.000 0.985 154 Y CA -0.668 57.444 58.100 0.020 0.000 1.112 154 Y CB 2.026 40.503 38.460 0.028 0.000 1.170 154 Y HN -0.063 nan 8.280 nan 0.000 0.447 155 S N -0.140 115.643 115.700 0.138 0.000 2.522 155 S HA -0.139 4.332 4.470 0.001 0.000 0.227 155 S C 1.093 175.742 174.600 0.082 0.000 0.986 155 S CA 1.001 59.250 58.200 0.081 0.000 0.929 155 S CB -0.209 63.020 63.200 0.048 0.000 0.769 155 S HN 0.803 nan 8.310 nan 0.000 0.529 156 N N 1.597 120.362 118.700 0.107 0.000 2.373 156 N HA 0.102 4.842 4.740 0.001 0.000 0.181 156 N C 0.298 175.854 175.510 0.078 0.000 1.082 156 N CA -0.069 53.029 53.050 0.079 0.000 0.885 156 N CB -0.638 37.887 38.487 0.063 0.000 0.977 156 N HN 0.445 nan 8.380 nan 0.000 0.462 157 I N 1.509 122.132 120.570 0.088 0.000 2.573 157 I HA -0.049 4.122 4.170 0.001 0.000 0.295 157 I C 1.078 177.233 176.117 0.064 0.000 1.141 157 I CA -0.013 61.320 61.300 0.055 0.000 1.364 157 I CB 0.407 38.444 38.000 0.061 0.000 1.447 157 I HN 0.157 nan 8.210 nan 0.000 0.571 158 S N 4.608 120.360 115.700 0.086 0.000 2.564 158 S HA 0.445 4.915 4.470 0.001 0.000 0.231 158 S C 0.448 175.136 174.600 0.148 0.000 1.067 158 S CA 0.414 58.697 58.200 0.139 0.000 0.908 158 S CB 0.449 63.787 63.200 0.230 0.000 0.809 158 S HN 0.677 nan 8.310 nan 0.000 0.491 159 A N 0.272 123.140 122.820 0.080 0.000 2.594 159 A HA 0.756 5.076 4.320 0.001 0.000 0.291 159 A C -1.477 176.056 177.584 -0.085 0.000 1.105 159 A CA -0.464 51.574 52.037 0.003 0.000 0.694 159 A CB 1.654 20.602 19.000 -0.087 0.000 1.291 159 A HN 0.755 nan 8.150 nan 0.000 0.410 160 V N 0.853 120.723 119.914 -0.073 0.000 2.577 160 V HA 0.588 4.709 4.120 0.001 0.000 0.303 160 V C -0.402 175.659 176.094 -0.055 0.000 1.042 160 V CA -0.667 61.593 62.300 -0.066 0.000 0.872 160 V CB 1.518 33.322 31.823 -0.031 0.000 0.998 160 V HN 0.905 nan 8.190 nan 0.000 0.423 161 K N 4.748 125.117 120.400 -0.052 0.000 2.292 161 K HA 0.319 4.640 4.320 0.001 0.000 0.290 161 K C -0.472 176.211 176.600 0.139 0.000 1.083 161 K CA -0.217 56.053 56.287 -0.028 0.000 0.918 161 K CB 0.576 32.956 32.500 -0.200 0.000 1.089 161 K HN 0.765 nan 8.250 nan 0.000 0.473 162 E N 3.740 124.000 120.200 0.100 0.000 2.081 162 E HA 0.259 4.610 4.350 0.001 0.000 0.276 162 E C -0.510 176.170 176.600 0.134 0.000 0.950 162 E CA -0.218 56.251 56.400 0.115 0.000 0.776 162 E CB 1.427 31.168 29.700 0.069 0.000 1.094 162 E HN 0.596 nan 8.360 nan 0.000 0.402 163 A N 4.744 127.665 122.820 0.168 0.000 2.390 163 A HA 0.121 4.442 4.320 0.001 0.000 0.232 163 A C 0.740 178.363 177.584 0.065 0.000 1.233 163 A CA -0.397 51.721 52.037 0.136 0.000 0.907 163 A CB -0.228 18.896 19.000 0.208 0.000 0.967 163 A HN 0.520 nan 8.150 nan 0.000 0.512 164 N N 1.912 120.642 118.700 0.050 0.000 2.411 164 N HA 0.036 4.776 4.740 0.001 0.000 0.265 164 N C -1.559 173.968 175.510 0.028 0.000 1.266 164 N CA -1.207 51.859 53.050 0.027 0.000 0.889 164 N CB 1.134 39.636 38.487 0.025 0.000 1.069 164 N HN 0.142 nan 8.380 nan 0.000 0.476 165 P HA -0.056 nan 4.420 nan 0.000 0.237 165 P C -0.124 177.188 177.300 0.019 0.000 1.178 165 P CA 0.305 63.414 63.100 0.016 0.000 0.766 165 P CB 0.144 31.842 31.700 -0.003 0.000 0.876 166 N N 1.172 119.881 118.700 0.016 0.000 2.402 166 N HA 0.068 4.809 4.740 0.001 0.000 0.252 166 N C 0.864 176.385 175.510 0.018 0.000 1.118 166 N CA -0.058 53.001 53.050 0.015 0.000 0.945 166 N CB -0.001 38.492 38.487 0.011 0.000 1.147 166 N HN -0.024 nan 8.380 nan 0.000 0.495 167 L N 1.948 123.181 121.223 0.016 0.000 2.599 167 L HA 0.026 4.367 4.340 0.001 0.000 0.230 167 L C 1.688 178.566 176.870 0.013 0.000 1.141 167 L CA 0.143 54.994 54.840 0.018 0.000 0.877 167 L CB -0.100 41.969 42.059 0.016 0.000 1.009 167 L HN 0.467 nan 8.230 nan 0.000 0.447 168 S N -0.193 115.511 115.700 0.008 0.000 2.423 168 S HA -0.219 4.251 4.470 0.001 0.000 0.231 168 S C 1.874 176.481 174.600 0.012 0.000 1.014 168 S CA 1.066 59.268 58.200 0.003 0.000 0.965 168 S CB 0.013 63.211 63.200 -0.003 0.000 0.785 168 S HN 0.478 nan 8.310 nan 0.000 0.495 169 Q N 0.761 120.572 119.800 0.019 0.000 2.123 169 Q HA -0.050 4.290 4.340 0.001 0.000 0.199 169 Q C 1.920 177.941 176.000 0.034 0.000 0.966 169 Q CA 1.197 57.016 55.803 0.027 0.000 0.845 169 Q CB -0.080 28.675 28.738 0.028 0.000 0.907 169 Q HN 0.335 nan 8.270 nan 0.000 0.439 170 V N 0.273 120.207 119.914 0.034 0.000 2.295 170 V HA -0.251 3.870 4.120 0.001 0.000 0.246 170 V C 2.279 178.398 176.094 0.042 0.000 1.049 170 V CA 1.953 64.276 62.300 0.039 0.000 1.024 170 V CB -0.583 31.263 31.823 0.038 0.000 0.648 170 V HN 0.364 nan 8.190 nan 0.000 0.447 171 S N -0.856 114.863 115.700 0.032 0.000 2.370 171 S HA -0.269 4.201 4.470 0.001 0.000 0.226 171 S C 2.017 176.656 174.600 0.065 0.000 1.033 171 S CA 1.863 60.083 58.200 0.034 0.000 1.011 171 S CB -0.278 62.923 63.200 0.002 0.000 0.852 171 S HN 0.707 nan 8.310 nan 0.000 0.457 172 E N 0.729 120.963 120.200 0.055 0.000 2.072 172 E HA -0.095 4.255 4.350 0.001 0.000 0.191 172 E C 1.994 178.656 176.600 0.104 0.000 0.985 172 E CA 0.749 57.203 56.400 0.090 0.000 0.801 172 E CB -0.118 29.619 29.700 0.062 0.000 0.750 172 E HN 0.414 nan 8.360 nan 0.000 0.452 173 L N 0.798 122.064 121.223 0.071 0.000 2.012 173 L HA -0.235 4.106 4.340 0.001 0.000 0.210 173 L C 2.470 179.377 176.870 0.061 0.000 1.073 173 L CA 0.790 55.665 54.840 0.058 0.000 0.748 173 L CB -0.381 41.705 42.059 0.046 0.000 0.891 173 L HN 0.301 nan 8.230 nan 0.000 0.431 174 I N -0.891 119.723 120.570 0.073 0.000 2.252 174 I HA -0.277 3.894 4.170 0.001 0.000 0.245 174 I C 2.512 178.679 176.117 0.084 0.000 1.102 174 I CA 1.496 62.838 61.300 0.069 0.000 1.385 174 I CB -1.230 36.811 38.000 0.068 0.000 1.064 174 I HN 0.356 nan 8.210 nan 0.000 0.414 175 H N 1.914 120.992 119.070 0.014 0.000 2.267 175 H HA -0.143 4.413 4.556 0.001 0.000 0.297 175 H C 0.348 175.683 175.328 0.012 0.000 1.080 175 H CA 1.701 57.756 56.048 0.011 0.000 1.278 175 H CB -0.161 29.607 29.762 0.009 0.000 1.365 175 H HN 0.131 nan 8.280 nan 0.000 0.489 176 D N 0.809 121.190 120.400 -0.031 0.000 2.688 176 D HA 0.203 4.843 4.640 0.001 0.000 0.228 176 D C -0.258 176.018 176.300 -0.039 0.000 1.116 176 D CA 0.493 54.448 54.000 -0.076 0.000 1.023 176 D CB -0.239 40.571 40.800 0.017 0.000 1.100 176 D HN 0.490 nan 8.370 nan 0.000 0.487 177 A N 1.728 124.510 122.820 -0.064 0.000 2.900 177 A HA -0.027 4.293 4.320 0.001 0.000 0.246 177 A C 1.625 179.204 177.584 -0.008 0.000 1.725 177 A CA 0.043 52.067 52.037 -0.022 0.000 1.400 177 A CB -0.057 18.925 19.000 -0.030 0.000 0.973 177 A HN -0.043 nan 8.150 nan 0.000 0.635 178 K N 0.582 120.983 120.400 0.002 0.000 2.372 178 K HA 0.274 4.594 4.320 0.001 0.000 0.200 178 K C -0.179 176.434 176.600 0.022 0.000 1.022 178 K CA -0.067 56.225 56.287 0.009 0.000 1.125 178 K CB -0.611 31.893 32.500 0.007 0.000 0.855 178 K HN 0.688 nan 8.250 nan 0.000 0.524 179 I N -2.989 117.597 120.570 0.027 0.000 2.994 179 I HA 0.402 4.573 4.170 0.001 0.000 0.306 179 I C -0.582 175.564 176.117 0.048 0.000 1.195 179 I CA -1.003 60.319 61.300 0.038 0.000 1.001 179 I CB 2.013 40.029 38.000 0.028 0.000 1.244 179 I HN -0.346 nan 8.210 nan 0.000 0.437 180 T N 2.979 117.575 114.554 0.070 0.000 2.851 180 T HA 0.420 4.770 4.350 0.001 0.000 0.298 180 T C -0.040 174.694 174.700 0.056 0.000 0.977 180 T CA -0.340 61.809 62.100 0.082 0.000 1.126 180 T CB 1.016 69.971 68.868 0.144 0.000 0.916 180 T HN 0.392 nan 8.240 nan 0.000 0.529 181 V N 5.356 125.302 119.914 0.052 0.000 2.394 181 V HA 0.382 4.503 4.120 0.001 0.000 0.282 181 V C 0.047 176.165 176.094 0.041 0.000 1.031 181 V CA -0.709 61.614 62.300 0.038 0.000 0.881 181 V CB 0.980 32.830 31.823 0.045 0.000 0.982 181 V HN 0.697 nan 8.190 nan 0.000 0.451 182 L N 3.650 124.879 121.223 0.009 0.000 2.307 182 L HA 0.474 4.814 4.340 0.001 0.000 0.284 182 L C 0.622 177.511 176.870 0.030 0.000 1.023 182 L CA -0.290 54.558 54.840 0.012 0.000 0.810 182 L CB 1.883 43.898 42.059 -0.073 0.000 1.231 182 L HN 0.647 nan 8.230 nan 0.000 0.423 183 S N 1.454 117.194 115.700 0.066 0.000 2.537 183 S HA 0.131 4.601 4.470 0.001 0.000 0.286 183 S C 1.058 175.700 174.600 0.070 0.000 1.299 183 S CA 0.054 58.305 58.200 0.085 0.000 1.067 183 S CB 0.732 64.005 63.200 0.122 0.000 0.864 183 S HN 0.818 nan 8.310 nan 0.000 0.494 184 G N 4.147 112.996 108.800 0.081 0.000 3.233 184 G HA2 0.176 4.136 3.960 0.001 0.000 0.234 184 G HA3 0.176 4.136 3.960 0.001 0.000 0.234 184 G C 0.035 174.999 174.900 0.106 0.000 1.137 184 G CA -0.367 44.782 45.100 0.082 0.000 0.763 184 G HN 0.661 nan 8.290 nan 0.000 0.549 185 N N 0.736 119.506 118.700 0.117 0.000 2.461 185 N HA 0.145 4.886 4.740 0.001 0.000 0.284 185 N C -0.349 175.273 175.510 0.186 0.000 1.049 185 N CA -0.531 52.597 53.050 0.129 0.000 0.889 185 N CB 2.211 40.763 38.487 0.108 0.000 1.365 185 N HN -0.161 nan 8.380 nan 0.000 0.499 186 D N 1.042 121.558 120.400 0.194 0.000 2.116 186 D HA -0.204 4.436 4.640 0.001 0.000 0.193 186 D C 1.565 178.099 176.300 0.391 0.000 0.998 186 D CA 1.551 55.727 54.000 0.294 0.000 0.836 186 D CB 0.317 41.168 40.800 0.085 0.000 0.951 186 D HN 0.673 nan 8.370 nan 0.000 0.449 187 E N 0.670 121.067 120.200 0.329 0.000 2.418 187 E HA -0.106 4.244 4.350 0.001 0.000 0.197 187 E C 1.811 178.643 176.600 0.388 0.000 1.026 187 E CA 0.334 56.976 56.400 0.404 0.000 0.862 187 E CB -0.289 29.681 29.700 0.451 0.000 0.799 187 E HN 0.358 nan 8.360 nan 0.000 0.518 188 L N 0.781 122.162 121.223 0.264 0.000 2.693 188 L HA 0.164 4.505 4.340 0.001 0.000 0.235 188 L C 1.700 178.659 176.870 0.149 0.000 1.127 188 L CA 0.071 55.017 54.840 0.177 0.000 0.914 188 L CB 0.146 42.281 42.059 0.127 0.000 1.193 188 L HN -0.030 nan 8.230 nan 0.000 0.502 189 T N 0.983 115.655 114.554 0.196 0.000 2.684 189 T HA -0.249 4.102 4.350 0.001 0.000 0.267 189 T C 1.899 176.653 174.700 0.089 0.000 1.036 189 T CA 1.654 63.840 62.100 0.143 0.000 1.148 189 T CB -0.112 68.854 68.868 0.162 0.000 0.863 189 T HN 0.292 nan 8.240 nan 0.000 0.436 190 L N 1.950 123.215 121.223 0.070 0.000 1.970 190 L HA -0.072 4.268 4.340 0.001 0.000 0.212 190 L C -0.552 176.380 176.870 0.104 0.000 1.071 190 L CA 1.607 56.489 54.840 0.071 0.000 0.751 190 L CB -1.110 40.900 42.059 -0.081 0.000 0.889 190 L HN 0.194 nan 8.230 nan 0.000 0.432 191 P HA -0.160 nan 4.420 nan 0.000 0.220 191 P C 1.894 179.205 177.300 0.018 0.000 1.148 191 P CA 1.560 64.649 63.100 -0.019 0.000 0.803 191 P CB -0.070 31.610 31.700 -0.032 0.000 0.782 192 I N -0.656 119.946 120.570 0.053 0.000 2.315 192 I HA -0.183 3.988 4.170 0.001 0.000 0.248 192 I C 2.506 178.669 176.117 0.076 0.000 1.117 192 I CA 1.139 62.475 61.300 0.059 0.000 1.404 192 I CB -0.394 37.649 38.000 0.072 0.000 1.071 192 I HN -0.180 nan 8.210 nan 0.000 0.419 193 I N 0.635 121.273 120.570 0.112 0.000 2.252 193 I HA -0.259 3.911 4.170 0.001 0.000 0.245 193 I C 2.798 179.030 176.117 0.192 0.000 1.102 193 I CA 1.193 62.584 61.300 0.151 0.000 1.385 193 I CB -0.541 37.552 38.000 0.156 0.000 1.064 193 I HN 0.153 nan 8.210 nan 0.000 0.414 194 A N 0.995 123.921 122.820 0.178 0.000 1.948 194 A HA -0.189 4.131 4.320 0.001 0.000 0.220 194 A C 2.254 179.810 177.584 -0.048 0.000 1.177 194 A CA 1.581 53.572 52.037 -0.077 0.000 0.636 194 A CB -0.904 17.842 19.000 -0.424 0.000 0.815 194 A HN 0.438 nan 8.150 nan 0.000 0.449 195 L N -1.914 119.304 121.223 -0.009 0.000 2.465 195 L HA 0.119 4.460 4.340 0.001 0.000 0.224 195 L C 1.754 178.641 176.870 0.029 0.000 1.145 195 L CA 0.706 55.545 54.840 -0.001 0.000 0.834 195 L CB -0.050 42.013 42.059 0.006 0.000 0.944 195 L HN 0.638 nan 8.230 nan 0.000 0.451 196 G N -1.166 107.666 108.800 0.053 0.000 2.205 196 G HA2 -0.173 3.787 3.960 0.001 0.000 0.180 196 G HA3 -0.173 3.787 3.960 0.001 0.000 0.180 196 G C 0.593 175.533 174.900 0.067 0.000 1.004 196 G CA -0.428 44.709 45.100 0.061 0.000 0.670 196 G HN 0.457 nan 8.290 nan 0.000 0.496 197 G N -0.197 108.645 108.800 0.071 0.000 2.630 197 G HA2 0.417 4.377 3.960 0.001 0.000 0.236 197 G HA3 0.417 4.377 3.960 0.001 0.000 0.236 197 G C 0.673 175.622 174.900 0.083 0.000 1.248 197 G CA 0.336 45.480 45.100 0.074 0.000 0.844 197 G HN 0.173 nan 8.290 nan 0.000 0.588 198 K N 0.236 120.689 120.400 0.088 0.000 2.438 198 K HA 0.287 4.607 4.320 0.001 0.000 0.206 198 K C 0.868 177.538 176.600 0.116 0.000 1.081 198 K CA 0.595 56.941 56.287 0.097 0.000 1.053 198 K CB 1.308 33.874 32.500 0.111 0.000 0.908 198 K HN 0.778 nan 8.250 nan 0.000 0.556 199 G N -0.168 108.705 108.800 0.121 0.000 2.341 199 G HA2 0.358 4.319 3.960 0.001 0.000 0.299 199 G HA3 0.358 4.319 3.960 0.001 0.000 0.299 199 G C -1.890 173.101 174.900 0.152 0.000 1.274 199 G CA -0.208 44.986 45.100 0.156 0.000 0.853 199 G HN -0.067 nan 8.290 nan 0.000 0.493 200 V N -0.383 119.656 119.914 0.209 0.000 2.969 200 V HA 0.713 4.833 4.120 0.001 0.000 0.304 200 V C -1.338 174.881 176.094 0.207 0.000 1.192 200 V CA -0.870 61.545 62.300 0.192 0.000 0.962 200 V CB 1.806 33.789 31.823 0.267 0.000 1.045 200 V HN 0.774 nan 8.190 nan 0.000 0.428 201 I N 5.276 125.898 120.570 0.086 0.000 2.312 201 I HA 0.531 4.702 4.170 0.001 0.000 0.290 201 I C 0.140 176.269 176.117 0.020 0.000 1.008 201 I CA 0.128 61.446 61.300 0.031 0.000 1.226 201 I CB 1.643 39.557 38.000 -0.143 0.000 1.371 201 I HN 0.673 nan 8.210 nan 0.000 0.468 202 S N 4.580 120.300 115.700 0.034 0.000 2.513 202 S HA 0.482 4.952 4.470 0.001 0.000 0.299 202 S C 0.603 175.153 174.600 -0.082 0.000 1.087 202 S CA -0.677 57.511 58.200 -0.020 0.000 1.012 202 S CB 1.913 65.091 63.200 -0.037 0.000 1.044 202 S HN 0.344 nan 8.310 nan 0.000 0.485 203 V N 4.498 124.347 119.914 -0.108 0.000 2.426 203 V HA 0.017 4.138 4.120 0.001 0.000 0.242 203 V C 2.322 178.311 176.094 -0.175 0.000 1.036 203 V CA 1.335 63.572 62.300 -0.105 0.000 1.044 203 V CB -0.427 31.361 31.823 -0.058 0.000 0.688 203 V HN 0.754 nan 8.190 nan 0.000 0.462 204 V N 0.723 120.460 119.914 -0.294 0.000 2.594 204 V HA -0.179 3.941 4.120 0.001 0.000 0.253 204 V C 2.481 178.360 176.094 -0.358 0.000 1.069 204 V CA 1.827 63.915 62.300 -0.353 0.000 1.082 204 V CB -0.315 31.226 31.823 -0.471 0.000 0.680 204 V HN 0.525 nan 8.190 nan 0.000 0.469 205 A N -0.303 122.270 122.820 -0.411 0.000 2.216 205 A HA -0.132 4.188 4.320 0.001 0.000 0.214 205 A C 1.875 179.416 177.584 -0.073 0.000 1.160 205 A CA 1.345 53.253 52.037 -0.216 0.000 0.725 205 A CB -0.600 18.338 19.000 -0.103 0.000 0.784 205 A HN 0.681 nan 8.150 nan 0.000 0.472 206 N N -0.134 118.528 118.700 -0.063 0.000 2.331 206 N HA -0.065 4.675 4.740 0.001 0.000 0.180 206 N C 1.129 176.686 175.510 0.078 0.000 1.019 206 N CA 1.084 54.141 53.050 0.012 0.000 0.881 206 N CB 0.016 38.490 38.487 -0.021 0.000 0.972 206 N HN 0.376 nan 8.380 nan 0.000 0.435 207 I N 0.069 120.654 120.570 0.025 0.000 2.947 207 I HA -0.004 4.167 4.170 0.001 0.000 0.263 207 I C 1.066 177.248 176.117 0.110 0.000 1.130 207 I CA 0.812 62.140 61.300 0.046 0.000 1.448 207 I CB -0.413 37.569 38.000 -0.030 0.000 1.222 207 I HN -0.186 nan 8.210 nan 0.000 0.453 208 V N -0.729 119.215 119.914 0.050 0.000 2.468 208 V HA 0.380 4.500 4.120 0.001 0.000 0.256 208 V C -1.790 174.332 176.094 0.045 0.000 0.998 208 V CA -1.200 61.141 62.300 0.068 0.000 1.114 208 V CB 0.527 32.387 31.823 0.062 0.000 1.378 208 V HN -0.025 nan 8.190 nan 0.000 0.573 209 P HA -0.213 nan 4.420 nan 0.000 0.215 209 P C 1.579 178.853 177.300 -0.044 0.000 1.157 209 P CA 1.774 64.835 63.100 -0.066 0.000 0.874 209 P CB 0.554 32.105 31.700 -0.249 0.000 0.790 210 K N 0.307 120.656 120.400 -0.085 0.000 2.002 210 K HA -0.185 4.135 4.320 0.001 0.000 0.209 210 K C 2.086 178.674 176.600 -0.019 0.000 1.048 210 K CA 1.684 57.926 56.287 -0.075 0.000 0.930 210 K CB -0.288 32.166 32.500 -0.078 0.000 0.714 210 K HN -0.111 nan 8.250 nan 0.000 0.438 211 E N 0.046 120.267 120.200 0.035 0.000 2.085 211 E HA -0.170 4.180 4.350 0.001 0.000 0.194 211 E C 1.718 178.377 176.600 0.098 0.000 0.994 211 E CA 1.323 57.764 56.400 0.069 0.000 0.801 211 E CB -0.277 29.486 29.700 0.105 0.000 0.743 211 E HN 0.274 nan 8.360 nan 0.000 0.453 212 F N 0.097 120.026 119.950 -0.035 0.000 2.186 212 F HA -0.132 4.395 4.527 0.000 0.000 0.299 212 F C 2.029 177.793 175.800 -0.060 0.000 1.090 212 F CA 0.618 58.600 58.000 -0.029 0.000 1.307 212 F CB -0.142 38.846 39.000 -0.021 0.000 1.019 212 F HN -0.135 nan 8.300 nan 0.000 0.489 213 V N 0.021 119.941 119.914 0.010 0.000 2.343 213 V HA -0.285 3.835 4.120 0.001 0.000 0.247 213 V C 2.113 178.087 176.094 -0.200 0.000 1.051 213 V CA 2.201 64.441 62.300 -0.101 0.000 1.036 213 V CB -0.577 31.186 31.823 -0.101 0.000 0.654 213 V HN 0.318 nan 8.190 nan 0.000 0.451 214 E N -0.443 119.632 120.200 -0.209 0.000 2.072 214 E HA -0.247 4.103 4.350 0.001 0.000 0.191 214 E C 2.172 178.531 176.600 -0.401 0.000 0.985 214 E CA 1.493 57.669 56.400 -0.373 0.000 0.801 214 E CB -0.243 29.282 29.700 -0.292 0.000 0.750 214 E HN 0.549 nan 8.360 nan 0.000 0.452 215 M N 1.049 120.526 119.600 -0.205 0.000 2.065 215 M HA -0.203 4.277 4.480 0.001 0.000 0.259 215 M C 2.317 178.483 176.300 -0.223 0.000 1.069 215 M CA 1.583 56.799 55.300 -0.141 0.000 1.110 215 M CB -0.083 32.374 32.600 -0.238 0.000 1.328 215 M HN 0.009 nan 8.290 nan 0.000 0.405 216 V N 1.606 121.328 119.914 -0.319 0.000 2.287 216 V HA -0.329 3.791 4.120 0.001 0.000 0.248 216 V C 2.119 178.091 176.094 -0.203 0.000 1.053 216 V CA 2.181 64.326 62.300 -0.257 0.000 1.027 216 V CB -1.221 30.458 31.823 -0.240 0.000 0.646 216 V HN 0.545 nan 8.190 nan 0.000 0.447 217 N N -0.703 117.854 118.700 -0.239 0.000 2.104 217 N HA -0.193 4.548 4.740 0.001 0.000 0.190 217 N C 1.727 177.113 175.510 -0.206 0.000 1.024 217 N CA 1.681 54.590 53.050 -0.234 0.000 0.853 217 N CB -0.540 37.776 38.487 -0.284 0.000 1.008 217 N HN 0.509 nan 8.380 nan 0.000 0.424 218 Y N 1.339 121.525 120.300 -0.190 0.000 2.081 218 Y HA -0.143 4.407 4.550 0.000 0.000 0.280 218 Y C 2.518 178.177 175.900 -0.403 0.000 1.163 218 Y CA 0.840 58.794 58.100 -0.243 0.000 1.135 218 Y CB -1.133 37.190 38.460 -0.229 0.000 0.970 218 Y HN 0.047 nan 8.280 nan 0.000 0.498 219 A N -0.037 122.578 122.820 -0.342 0.000 1.908 219 A HA -0.175 4.145 4.320 0.001 0.000 0.218 219 A C 2.344 179.739 177.584 -0.314 0.000 1.181 219 A CA 1.810 53.427 52.037 -0.699 0.000 0.627 219 A CB -1.192 17.573 19.000 -0.392 0.000 0.818 219 A HN 0.486 nan 8.150 nan 0.000 0.445 220 L N -1.088 120.050 121.223 -0.142 0.000 2.141 220 L HA -0.151 4.189 4.340 0.001 0.000 0.209 220 L C 2.375 179.230 176.870 -0.024 0.000 1.094 220 L CA 1.376 56.191 54.840 -0.043 0.000 0.763 220 L CB -0.417 41.620 42.059 -0.038 0.000 0.908 220 L HN 0.447 nan 8.230 nan 0.000 0.437 221 E N -0.350 119.820 120.200 -0.051 0.000 2.371 221 E HA 0.000 4.351 4.350 0.001 0.000 0.194 221 E C 1.334 177.939 176.600 0.009 0.000 1.012 221 E CA 0.542 56.937 56.400 -0.009 0.000 0.860 221 E CB 0.198 29.907 29.700 0.015 0.000 0.811 221 E HN 0.517 nan 8.360 nan 0.000 0.502 222 G N 1.972 110.754 108.800 -0.030 0.000 2.131 222 G HA2 -0.213 3.747 3.960 0.001 0.000 0.223 222 G HA3 -0.213 3.747 3.960 0.001 0.000 0.223 222 G C -0.159 174.776 174.900 0.058 0.000 0.990 222 G CA 0.127 45.289 45.100 0.102 0.000 0.671 222 G HN 0.242 nan 8.290 nan 0.000 0.521 223 D N 0.013 120.333 120.400 -0.135 0.000 2.518 223 D HA 0.485 5.125 4.640 0.001 0.000 0.230 223 D C 1.147 177.284 176.300 -0.271 0.000 1.138 223 D CA -0.839 53.087 54.000 -0.124 0.000 0.964 223 D CB -0.422 40.305 40.800 -0.121 0.000 1.011 223 D HN 0.141 nan 8.370 nan 0.000 0.517 224 F N 0.824 120.754 119.950 -0.034 0.000 2.407 224 F HA 0.009 4.537 4.527 0.002 0.000 0.299 224 F C 2.318 178.090 175.800 -0.047 0.000 1.097 224 F CA 0.404 58.384 58.000 -0.034 0.000 1.422 224 F CB 0.120 39.103 39.000 -0.029 0.000 1.067 224 F HN 0.353 nan 8.300 nan 0.000 0.539 225 E N 1.036 121.259 120.200 0.040 0.000 2.051 225 E HA -0.236 4.115 4.350 0.001 0.000 0.192 225 E C 1.959 178.501 176.600 -0.096 0.000 0.991 225 E CA 1.462 57.855 56.400 -0.011 0.000 0.799 225 E CB 0.031 29.712 29.700 -0.033 0.000 0.748 225 E HN 0.325 nan 8.360 nan 0.000 0.449 226 K N 0.045 120.282 120.400 -0.271 0.000 2.103 226 K HA -0.033 4.287 4.320 0.001 0.000 0.204 226 K C 2.072 178.523 176.600 -0.249 0.000 1.052 226 K CA 0.933 56.936 56.287 -0.474 0.000 0.945 226 K CB -0.067 31.681 32.500 -1.253 0.000 0.722 226 K HN 0.149 nan 8.250 nan 0.000 0.443 227 A N 1.556 124.279 122.820 -0.162 0.000 1.902 227 A HA -0.177 4.143 4.320 0.001 0.000 0.217 227 A C 2.017 179.624 177.584 0.038 0.000 1.181 227 A CA 1.346 53.365 52.037 -0.029 0.000 0.623 227 A CB -0.363 18.511 19.000 -0.210 0.000 0.818 227 A HN 0.179 nan 8.150 nan 0.000 0.443 228 R N -0.682 119.862 120.500 0.073 0.000 2.096 228 R HA -0.152 4.188 4.340 0.001 0.000 0.235 228 R C 2.297 178.758 176.300 0.269 0.000 1.127 228 R CA 1.427 57.630 56.100 0.172 0.000 0.968 228 R CB -0.310 30.148 30.300 0.265 0.000 0.861 228 R HN 0.830 nan 8.270 nan 0.000 0.440 229 E N 1.118 121.423 120.200 0.174 0.000 2.085 229 E HA -0.209 4.141 4.350 0.001 0.000 0.194 229 E C 1.819 178.520 176.600 0.167 0.000 0.994 229 E CA 1.302 57.800 56.400 0.164 0.000 0.801 229 E CB -0.029 29.710 29.700 0.066 0.000 0.743 229 E HN 0.329 nan 8.360 nan 0.000 0.453 230 I N 0.456 121.110 120.570 0.140 0.000 2.406 230 I HA -0.206 3.964 4.170 0.001 0.000 0.249 230 I C 2.743 178.940 176.117 0.132 0.000 1.122 230 I CA 0.883 62.264 61.300 0.135 0.000 1.431 230 I CB -0.611 37.463 38.000 0.123 0.000 1.087 230 I HN 0.304 nan 8.210 nan 0.000 0.424 231 H N 1.073 120.134 119.070 -0.015 0.000 2.289 231 H HA -0.261 4.296 4.556 0.001 0.000 0.296 231 H C 2.239 177.487 175.328 -0.133 0.000 1.091 231 H CA 2.412 58.386 56.048 -0.124 0.000 1.274 231 H CB -0.173 29.378 29.762 -0.351 0.000 1.364 231 H HN 0.259 nan 8.280 nan 0.000 0.490 232 Y N 1.027 121.447 120.300 0.199 0.000 2.242 232 Y HA -0.125 4.426 4.550 0.000 0.000 0.291 232 Y C 2.922 178.904 175.900 0.136 0.000 1.137 232 Y CA 1.354 59.539 58.100 0.142 0.000 1.181 232 Y CB -0.352 38.179 38.460 0.118 0.000 0.989 232 Y HN 0.168 nan 8.280 nan 0.000 0.527 233 K N 0.509 121.043 120.400 0.224 0.000 2.074 233 K HA -0.184 4.137 4.320 0.001 0.000 0.209 233 K C 1.505 178.178 176.600 0.122 0.000 1.048 233 K CA 1.665 58.045 56.287 0.154 0.000 0.926 233 K CB -0.362 32.213 32.500 0.125 0.000 0.713 233 K HN 0.345 nan 8.250 nan 0.000 0.444 234 L N -0.025 121.261 121.223 0.106 0.000 2.554 234 L HA 0.030 4.371 4.340 0.001 0.000 0.225 234 L C 1.908 178.799 176.870 0.035 0.000 1.104 234 L CA -0.339 54.544 54.840 0.070 0.000 0.866 234 L CB -0.219 41.910 42.059 0.115 0.000 1.047 234 L HN 0.123 nan 8.230 nan 0.000 0.468 235 F N 2.802 122.670 119.950 -0.136 0.000 2.063 235 F HA -0.179 4.348 4.527 0.001 0.000 0.298 235 F C -0.485 175.263 175.800 -0.087 0.000 1.109 235 F CA 1.888 59.786 58.000 -0.170 0.000 1.212 235 F CB -1.483 37.454 39.000 -0.105 0.000 0.973 235 F HN 0.062 nan 8.300 nan 0.000 0.480 236 P HA -0.187 nan 4.420 nan 0.000 0.215 236 P C 2.026 179.147 177.300 -0.299 0.000 1.153 236 P CA 1.375 64.299 63.100 -0.293 0.000 0.853 236 P CB -0.194 31.444 31.700 -0.104 0.000 0.788 237 L N -1.182 119.929 121.223 -0.186 0.000 2.013 237 L HA -0.184 4.157 4.340 0.001 0.000 0.212 237 L C 2.304 179.031 176.870 -0.239 0.000 1.073 237 L CA 2.020 56.756 54.840 -0.174 0.000 0.753 237 L CB -1.248 40.754 42.059 -0.095 0.000 0.890 237 L HN -0.088 nan 8.230 nan 0.000 0.432 238 M N -1.043 118.415 119.600 -0.237 0.000 2.086 238 M HA -0.251 4.230 4.480 0.001 0.000 0.261 238 M C 2.234 178.280 176.300 -0.424 0.000 1.067 238 M CA 1.859 57.031 55.300 -0.213 0.000 1.116 238 M CB -0.433 32.132 32.600 -0.059 0.000 1.348 238 M HN 0.183 nan 8.290 nan 0.000 0.407 239 K N 0.402 120.393 120.400 -0.681 0.000 2.063 239 K HA -0.113 4.207 4.320 0.001 0.000 0.208 239 K C 2.057 178.004 176.600 -1.087 0.000 1.048 239 K CA 1.550 57.144 56.287 -1.156 0.000 0.928 239 K CB -0.334 31.646 32.500 -0.866 0.000 0.713 239 K HN 0.310 nan 8.250 nan 0.000 0.442 240 A N 1.037 123.495 122.820 -0.605 0.000 2.067 240 A HA -0.109 4.211 4.320 0.001 0.000 0.219 240 A C 1.939 179.301 177.584 -0.371 0.000 1.158 240 A CA 1.114 52.896 52.037 -0.425 0.000 0.661 240 A CB -0.308 18.532 19.000 -0.267 0.000 0.801 240 A HN 0.151 nan 8.150 nan 0.000 0.452 241 M N -0.540 118.844 119.600 -0.359 0.000 2.549 241 M HA 0.003 4.483 4.480 0.001 0.000 0.260 241 M C 0.794 177.041 176.300 -0.087 0.000 1.076 241 M CA 0.788 55.977 55.300 -0.186 0.000 1.090 241 M CB -1.102 31.430 32.600 -0.114 0.000 1.418 241 M HN 0.676 nan 8.290 nan 0.000 0.486 242 F N -3.265 116.623 119.950 -0.104 0.000 2.805 242 F HA 0.406 4.934 4.527 0.001 0.000 0.317 242 F C 1.218 176.940 175.800 -0.130 0.000 1.146 242 F CA -0.672 57.273 58.000 -0.092 0.000 1.265 242 F CB -1.181 37.783 39.000 -0.060 0.000 0.992 242 F HN -0.111 nan 8.300 nan 0.000 0.511 243 I N 0.565 120.991 120.570 -0.241 0.000 2.394 243 I HA -0.054 4.117 4.170 0.001 0.000 0.251 243 I C 0.556 176.484 176.117 -0.314 0.000 1.136 243 I CA 1.340 62.440 61.300 -0.334 0.000 1.425 243 I CB 0.211 37.956 38.000 -0.425 0.000 1.079 243 I HN 0.290 nan 8.210 nan 0.000 0.425 244 E N -0.631 119.478 120.200 -0.152 0.000 2.431 244 E HA 0.264 4.614 4.350 0.001 0.000 0.268 244 E C -0.546 176.063 176.600 0.015 0.000 0.953 244 E CA -0.816 55.557 56.400 -0.045 0.000 0.810 244 E CB 0.992 30.691 29.700 -0.002 0.000 1.369 244 E HN -0.121 nan 8.360 nan 0.000 0.440 245 T N 2.027 116.598 114.554 0.029 0.000 2.831 245 T HA -0.024 4.326 4.350 0.001 0.000 0.291 245 T C 0.234 174.952 174.700 0.030 0.000 0.981 245 T CA 0.163 62.284 62.100 0.035 0.000 1.174 245 T CB -0.276 68.605 68.868 0.022 0.000 0.929 245 T HN 0.351 nan 8.240 nan 0.000 0.532 246 N N 4.557 123.284 118.700 0.044 0.000 2.357 246 N HA 0.007 4.748 4.740 0.001 0.000 0.257 246 N C -1.411 174.112 175.510 0.022 0.000 1.250 246 N CA -1.402 51.668 53.050 0.033 0.000 0.862 246 N CB 0.634 39.150 38.487 0.048 0.000 1.066 246 N HN 0.280 nan 8.380 nan 0.000 0.468 247 P HA 0.129 nan 4.420 nan 0.000 0.254 247 P C 0.985 178.284 177.300 -0.002 0.000 1.494 247 P CA 0.118 63.218 63.100 0.001 0.000 0.961 247 P CB 0.060 31.755 31.700 -0.008 0.000 1.493 248 I N 1.322 121.895 120.570 0.006 0.000 2.091 248 I HA -0.197 3.973 4.170 0.001 0.000 0.239 248 I C -0.531 175.579 176.117 -0.011 0.000 1.061 248 I CA 2.006 63.308 61.300 0.004 0.000 1.317 248 I CB -2.008 36.000 38.000 0.013 0.000 1.031 248 I HN 0.061 nan 8.210 nan 0.000 0.401 249 P HA -0.146 nan 4.420 nan 0.000 0.216 249 P C 2.000 179.269 177.300 -0.050 0.000 1.153 249 P CA 1.103 64.174 63.100 -0.047 0.000 0.848 249 P CB 0.014 31.668 31.700 -0.077 0.000 0.787 250 V N 0.216 120.102 119.914 -0.047 0.000 2.343 250 V HA -0.258 3.863 4.120 0.001 0.000 0.247 250 V C 2.162 178.225 176.094 -0.051 0.000 1.051 250 V CA 1.938 64.205 62.300 -0.055 0.000 1.036 250 V CB -0.822 30.968 31.823 -0.055 0.000 0.654 250 V HN 0.033 nan 8.190 nan 0.000 0.451 251 K N -0.651 119.724 120.400 -0.043 0.000 2.063 251 K HA -0.171 4.150 4.320 0.001 0.000 0.208 251 K C 2.112 178.691 176.600 -0.035 0.000 1.048 251 K CA 2.036 58.298 56.287 -0.041 0.000 0.928 251 K CB -0.595 31.891 32.500 -0.025 0.000 0.713 251 K HN 0.538 nan 8.250 nan 0.000 0.442 252 T N 1.126 115.663 114.554 -0.028 0.000 2.720 252 T HA -0.183 4.168 4.350 0.001 0.000 0.268 252 T C 1.947 176.625 174.700 -0.036 0.000 1.037 252 T CA 1.544 63.628 62.100 -0.025 0.000 1.144 252 T CB -0.238 68.618 68.868 -0.019 0.000 0.864 252 T HN 0.349 nan 8.240 nan 0.000 0.444 253 A N 1.041 123.834 122.820 -0.045 0.000 1.898 253 A HA 0.043 4.363 4.320 0.001 0.000 0.216 253 A C 2.321 179.871 177.584 -0.056 0.000 1.181 253 A CA 1.130 53.136 52.037 -0.052 0.000 0.620 253 A CB -0.795 18.169 19.000 -0.060 0.000 0.819 253 A HN 0.471 nan 8.150 nan 0.000 0.442 254 L N -0.505 120.681 121.223 -0.061 0.000 2.017 254 L HA -0.237 4.103 4.340 0.001 0.000 0.208 254 L C 2.360 179.187 176.870 -0.072 0.000 1.073 254 L CA 1.785 56.579 54.840 -0.076 0.000 0.745 254 L CB -0.798 41.212 42.059 -0.081 0.000 0.894 254 L HN 0.491 nan 8.230 nan 0.000 0.432 255 N N -0.209 118.457 118.700 -0.056 0.000 2.061 255 N HA -0.244 4.497 4.740 0.001 0.000 0.193 255 N C 1.936 177.419 175.510 -0.045 0.000 1.030 255 N CA 1.459 54.482 53.050 -0.045 0.000 0.856 255 N CB -0.190 38.278 38.487 -0.030 0.000 1.023 255 N HN 0.257 nan 8.380 nan 0.000 0.424 256 M N -0.047 119.528 119.600 -0.042 0.000 2.149 256 M HA -0.136 4.344 4.480 0.001 0.000 0.261 256 M C 1.588 177.860 176.300 -0.046 0.000 1.064 256 M CA 1.501 56.778 55.300 -0.039 0.000 1.102 256 M CB -0.083 32.495 32.600 -0.036 0.000 1.369 256 M HN 0.209 nan 8.290 nan 0.000 0.408 257 M N -1.009 118.555 119.600 -0.059 0.000 2.561 257 M HA 0.155 4.636 4.480 0.001 0.000 0.238 257 M C 1.063 177.314 176.300 -0.081 0.000 1.131 257 M CA 0.436 55.694 55.300 -0.071 0.000 1.046 257 M CB 0.180 32.727 32.600 -0.088 0.000 1.532 257 M HN 0.523 nan 8.290 nan 0.000 0.497 258 G N 1.747 110.504 108.800 -0.072 0.000 2.153 258 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 258 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 258 G C 0.004 174.847 174.900 -0.095 0.000 0.994 258 G CA 0.004 45.061 45.100 -0.072 0.000 0.698 258 G HN 0.455 nan 8.290 nan 0.000 0.521 259 R N 0.062 120.491 120.500 -0.119 0.000 2.532 259 R HA 0.458 4.798 4.340 0.001 0.000 0.272 259 R C -2.558 173.674 176.300 -0.112 0.000 1.032 259 R CA -1.952 54.059 56.100 -0.148 0.000 1.089 259 R CB 0.576 30.745 30.300 -0.217 0.000 1.098 259 R HN 0.031 nan 8.270 nan 0.000 0.526 260 P HA -0.012 nan 4.420 nan 0.000 0.263 260 P C -0.644 176.594 177.300 -0.103 0.000 1.195 260 P CA 0.546 63.591 63.100 -0.091 0.000 0.762 260 P CB 1.058 32.705 31.700 -0.088 0.000 0.799 261 A N 2.752 125.517 122.820 -0.093 0.000 1.592 261 A HA 0.560 4.880 4.320 0.001 0.000 0.195 261 A C 0.994 178.540 177.584 -0.064 0.000 1.632 261 A CA 0.937 52.914 52.037 -0.100 0.000 1.481 261 A CB -0.526 18.428 19.000 -0.076 0.000 1.388 261 A HN 0.754 nan 8.150 nan 0.000 0.540 262 G N 0.661 109.451 108.800 -0.017 0.000 2.562 262 G HA2 -0.120 3.840 3.960 0.001 0.000 0.250 262 G HA3 -0.120 3.840 3.960 0.001 0.000 0.250 262 G C -0.023 174.922 174.900 0.074 0.000 1.269 262 G CA 0.469 45.591 45.100 0.037 0.000 0.919 262 G HN 1.540 nan 8.290 nan 0.000 0.574 263 E N -0.236 120.045 120.200 0.134 0.000 2.345 263 E HA 0.595 4.945 4.350 0.001 0.000 0.259 263 E C -0.111 176.605 176.600 0.193 0.000 1.117 263 E CA -0.878 55.591 56.400 0.115 0.000 0.913 263 E CB 0.967 30.706 29.700 0.065 0.000 1.057 263 E HN 0.558 nan 8.360 nan 0.000 0.432 264 L N 1.337 122.626 121.223 0.111 0.000 2.334 264 L HA 0.368 4.709 4.340 0.001 0.000 0.277 264 L C 0.700 177.596 176.870 0.044 0.000 1.075 264 L CA -0.656 54.252 54.840 0.113 0.000 0.804 264 L CB 0.933 43.028 42.059 0.061 0.000 1.174 264 L HN 0.406 nan 8.230 nan 0.000 0.438 265 R N 2.853 123.373 120.500 0.033 0.000 2.340 265 R HA 0.367 4.708 4.340 0.001 0.000 0.300 265 R C -0.597 175.683 176.300 -0.032 0.000 1.069 265 R CA -0.681 55.378 56.100 -0.069 0.000 0.984 265 R CB 0.586 30.803 30.300 -0.138 0.000 1.003 265 R HN 0.494 nan 8.270 nan 0.000 0.459 266 L N 5.125 126.320 121.223 -0.047 0.000 2.543 266 L HA -0.016 4.324 4.340 0.001 0.000 0.285 266 L C -0.751 176.101 176.870 -0.030 0.000 1.236 266 L CA -0.730 54.090 54.840 -0.033 0.000 0.871 266 L CB 0.301 42.337 42.059 -0.037 0.000 1.121 266 L HN 0.510 nan 8.230 nan 0.000 0.501 267 P HA 0.070 nan 4.420 nan 0.000 0.249 267 P C 0.111 177.405 177.300 -0.011 0.000 1.229 267 P CA 0.267 63.355 63.100 -0.021 0.000 0.788 267 P CB 0.288 31.973 31.700 -0.025 0.000 1.072 268 L N 0.934 122.154 121.223 -0.004 0.000 2.439 268 L HA 0.232 4.573 4.340 0.001 0.000 0.269 268 L C 0.995 177.870 176.870 0.007 0.000 1.179 268 L CA -0.222 54.622 54.840 0.007 0.000 0.828 268 L CB 0.290 42.361 42.059 0.019 0.000 1.106 268 L HN 0.182 nan 8.230 nan 0.000 0.467 269 C N -0.121 119.186 119.300 0.012 0.000 3.318 269 C HA 0.368 4.828 4.460 0.001 0.000 0.322 269 C C -0.101 174.898 174.990 0.016 0.000 1.398 269 C CA -1.175 57.849 59.018 0.010 0.000 1.339 269 C CB 1.363 29.105 27.740 0.003 0.000 1.668 269 C HN 0.927 nan 8.230 nan 0.000 0.462 270 E N 0.909 121.117 120.200 0.013 0.000 2.760 270 E HA -0.041 4.309 4.350 0.001 0.000 0.268 270 E C 0.195 176.809 176.600 0.023 0.000 0.935 270 E CA 0.310 56.719 56.400 0.014 0.000 0.960 270 E CB 0.397 30.101 29.700 0.007 0.000 0.931 270 E HN 0.703 nan 8.360 nan 0.000 0.483 271 M N 3.350 122.968 119.600 0.030 0.000 2.252 271 M HA -0.023 4.457 4.480 0.001 0.000 0.333 271 M C 0.028 176.353 176.300 0.043 0.000 1.111 271 M CA 0.205 55.539 55.300 0.057 0.000 1.140 271 M CB 0.568 33.203 32.600 0.058 0.000 1.538 271 M HN 0.448 nan 8.290 nan 0.000 0.448 272 S N 2.854 118.582 115.700 0.047 0.000 2.574 272 S HA -0.129 4.341 4.470 0.001 0.000 0.302 272 S C 0.841 175.422 174.600 -0.033 0.000 1.270 272 S CA 0.257 58.428 58.200 -0.047 0.000 1.040 272 S CB 0.306 63.354 63.200 -0.254 0.000 0.767 272 S HN 0.790 nan 8.310 nan 0.000 0.494 273 E N 2.379 122.547 120.200 -0.053 0.000 2.077 273 E HA -0.152 4.199 4.350 0.001 0.000 0.193 273 E C 1.857 178.430 176.600 -0.045 0.000 0.989 273 E CA 1.454 57.831 56.400 -0.038 0.000 0.800 273 E CB -0.082 29.595 29.700 -0.038 0.000 0.746 273 E HN 0.602 nan 8.360 nan 0.000 0.452 274 E N -0.074 120.067 120.200 -0.098 0.000 2.031 274 E HA -0.173 4.177 4.350 0.001 0.000 0.193 274 E C 2.037 178.623 176.600 -0.023 0.000 0.994 274 E CA 1.365 57.704 56.400 -0.101 0.000 0.800 274 E CB -0.294 29.285 29.700 -0.202 0.000 0.752 274 E HN 0.343 nan 8.360 nan 0.000 0.447 275 H N 0.736 119.792 119.070 -0.023 0.000 2.387 275 H HA -0.003 4.554 4.556 0.001 0.000 0.299 275 H C 1.806 177.111 175.328 -0.038 0.000 1.090 275 H CA 1.193 57.221 56.048 -0.032 0.000 1.332 275 H CB -0.067 29.678 29.762 -0.029 0.000 1.386 275 H HN 0.129 nan 8.280 nan 0.000 0.516 276 K N 0.449 120.898 120.400 0.082 0.000 2.097 276 K HA -0.131 4.189 4.320 0.001 0.000 0.205 276 K C 2.214 178.820 176.600 0.011 0.000 1.050 276 K CA 0.892 57.197 56.287 0.029 0.000 0.938 276 K CB 0.125 32.632 32.500 0.012 0.000 0.718 276 K HN -0.008 nan 8.250 nan 0.000 0.442 277 K N 1.656 122.062 120.400 0.011 0.000 2.026 277 K HA -0.060 4.260 4.320 0.001 0.000 0.208 277 K C 1.827 178.426 176.600 -0.001 0.000 1.048 277 K CA 1.176 57.463 56.287 0.001 0.000 0.929 277 K CB -0.299 32.200 32.500 -0.002 0.000 0.713 277 K HN 0.052 nan 8.250 nan 0.000 0.439 278 I N 0.274 120.851 120.570 0.010 0.000 2.127 278 I HA -0.297 3.874 4.170 0.001 0.000 0.241 278 I C 2.155 178.251 176.117 -0.035 0.000 1.075 278 I CA 0.938 62.233 61.300 -0.007 0.000 1.334 278 I CB -0.372 37.632 38.000 0.007 0.000 1.040 278 I HN 0.162 nan 8.210 nan 0.000 0.405 279 L N 0.911 122.112 121.223 -0.037 0.000 2.012 279 L HA -0.247 4.094 4.340 0.001 0.000 0.210 279 L C 2.442 179.286 176.870 -0.044 0.000 1.073 279 L CA 1.941 56.746 54.840 -0.057 0.000 0.748 279 L CB -0.772 41.253 42.059 -0.056 0.000 0.891 279 L HN 0.230 nan 8.230 nan 0.000 0.431 280 E N -0.589 119.593 120.200 -0.029 0.000 2.065 280 E HA -0.291 4.059 4.350 0.001 0.000 0.201 280 E C 1.915 178.501 176.600 -0.024 0.000 1.016 280 E CA 1.697 58.083 56.400 -0.024 0.000 0.818 280 E CB -0.079 29.611 29.700 -0.017 0.000 0.749 280 E HN 0.586 nan 8.360 nan 0.000 0.453 281 N N 0.080 118.767 118.700 -0.022 0.000 2.120 281 N HA -0.146 4.595 4.740 0.001 0.000 0.188 281 N C 1.942 177.437 175.510 -0.024 0.000 1.024 281 N CA 1.027 54.065 53.050 -0.019 0.000 0.852 281 N CB -0.441 38.036 38.487 -0.015 0.000 1.003 281 N HN 0.058 nan 8.380 nan 0.000 0.424 282 V N 1.424 121.315 119.914 -0.039 0.000 2.287 282 V HA -0.195 3.925 4.120 0.001 0.000 0.248 282 V C 2.379 178.452 176.094 -0.035 0.000 1.053 282 V CA 1.157 63.429 62.300 -0.047 0.000 1.027 282 V CB -0.480 31.294 31.823 -0.082 0.000 0.646 282 V HN 0.167 nan 8.190 nan 0.000 0.447 283 L N 0.422 121.623 121.223 -0.037 0.000 1.989 283 L HA -0.216 4.124 4.340 0.001 0.000 0.211 283 L C 2.517 179.377 176.870 -0.017 0.000 1.071 283 L CA 2.372 57.194 54.840 -0.029 0.000 0.749 283 L CB -1.299 40.740 42.059 -0.033 0.000 0.890 283 L HN 0.480 nan 8.230 nan 0.000 0.431 284 K N -0.388 120.003 120.400 -0.016 0.000 2.020 284 K HA -0.248 4.073 4.320 0.001 0.000 0.212 284 K C 1.602 178.201 176.600 -0.003 0.000 1.050 284 K CA 2.110 58.391 56.287 -0.009 0.000 0.929 284 K CB -0.403 32.091 32.500 -0.009 0.000 0.714 284 K HN 0.258 nan 8.250 nan 0.000 0.443 285 D N 0.804 121.202 120.400 -0.003 0.000 2.271 285 D HA -0.152 4.488 4.640 0.001 0.000 0.207 285 D C 1.778 178.084 176.300 0.011 0.000 0.983 285 D CA 1.008 55.011 54.000 0.005 0.000 0.878 285 D CB -0.017 40.787 40.800 0.006 0.000 0.920 285 D HN 0.346 nan 8.370 nan 0.000 0.479 286 L N -0.792 120.436 121.223 0.008 0.000 2.592 286 L HA 0.189 4.530 4.340 0.001 0.000 0.227 286 L C 1.339 178.218 176.870 0.016 0.000 1.127 286 L CA 0.166 55.016 54.840 0.016 0.000 0.884 286 L CB 0.117 42.184 42.059 0.014 0.000 1.065 286 L HN 0.049 nan 8.230 nan 0.000 0.457 287 G N 0.484 109.290 108.800 0.010 0.000 2.198 287 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 287 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 287 G C 0.695 175.600 174.900 0.008 0.000 1.025 287 G CA 0.448 45.553 45.100 0.009 0.000 0.769 287 G HN 0.365 nan 8.290 nan 0.000 0.507 288 L N -0.719 120.506 121.223 0.003 0.000 2.416 288 L HA 0.428 4.769 4.340 0.001 0.000 0.216 288 L C 1.739 178.600 176.870 -0.015 0.000 1.098 288 L CA 0.991 55.829 54.840 -0.002 0.000 0.840 288 L CB -0.116 41.941 42.059 -0.004 0.000 0.981 288 L HN 0.661 nan 8.230 nan 0.000 0.462 289 I N 0.000 120.561 120.570 -0.015 0.000 2.984 289 I HA 0.000 4.170 4.170 0.001 0.000 0.288 289 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 289 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494