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 2isc_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHX XXXXXERQNS FQNMMKIALE AAIKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 T N -3.091 111.522 114.554 0.099 0.000 2.940 2 T HA 0.632 4.981 4.350 -0.001 0.000 0.288 2 T C -2.370 172.312 174.700 -0.030 0.000 1.045 2 T CA -1.274 60.859 62.100 0.056 0.000 1.018 2 T CB 1.657 70.611 68.868 0.143 0.000 1.151 2 T HN -0.139 nan 8.240 nan 0.000 0.529 3 P HA 0.034 nan 4.420 nan 0.000 0.225 3 P C 0.231 177.202 177.300 -0.548 0.000 1.148 3 P CA 1.138 63.963 63.100 -0.458 0.000 0.779 3 P CB -0.108 31.149 31.700 -0.738 0.000 0.780 4 H N -4.149 114.944 119.070 0.038 0.000 3.233 4 H HA 0.312 4.867 4.556 -0.001 0.000 0.263 4 H C 0.135 175.571 175.328 0.180 0.000 1.168 4 H CA -0.372 55.722 56.048 0.077 0.000 1.159 4 H CB 0.146 29.870 29.762 -0.063 0.000 1.593 4 H HN 0.027 nan 8.280 nan 0.000 0.580 5 N N 0.337 119.183 118.700 0.244 0.000 2.454 5 N HA 0.116 4.855 4.740 -0.001 0.000 0.291 5 N C 0.372 176.009 175.510 0.212 0.000 1.079 5 N CA -0.025 53.181 53.050 0.259 0.000 0.893 5 N CB 1.222 39.922 38.487 0.354 0.000 1.512 5 N HN 0.126 nan 8.380 nan 0.000 0.497 6 S N 1.811 117.597 115.700 0.143 0.000 2.501 6 S HA 0.196 4.665 4.470 -0.001 0.000 0.220 6 S C 0.927 175.598 174.600 0.118 0.000 0.997 6 S CA -0.217 58.042 58.200 0.100 0.000 0.919 6 S CB 0.123 63.349 63.200 0.042 0.000 0.778 6 S HN 0.597 nan 8.310 nan 0.000 0.523 7 A N 2.038 124.943 122.820 0.142 0.000 2.448 7 A HA 0.445 4.765 4.320 -0.001 0.000 0.239 7 A C 0.400 178.187 177.584 0.339 0.000 1.080 7 A CA -0.529 51.589 52.037 0.135 0.000 0.779 7 A CB 0.080 19.068 19.000 -0.020 0.000 1.026 7 A HN 0.706 nan 8.150 nan 0.000 0.499 8 Q N 0.287 120.242 119.800 0.257 0.000 2.195 8 Q HA 0.608 4.948 4.340 -0.001 0.000 0.250 8 Q C -0.729 175.489 176.000 0.362 0.000 0.988 8 Q CA -1.180 54.783 55.803 0.266 0.000 0.911 8 Q CB 0.774 29.587 28.738 0.124 0.000 1.258 8 Q HN 0.403 nan 8.270 nan 0.000 0.475 9 V N 0.972 121.030 119.914 0.241 0.000 2.557 9 V HA 0.263 4.382 4.120 -0.001 0.000 0.301 9 V C 1.284 177.493 176.094 0.192 0.000 1.026 9 V CA 1.345 63.785 62.300 0.235 0.000 1.137 9 V CB -0.472 31.402 31.823 0.086 0.000 0.917 9 V HN 1.127 nan 8.190 nan 0.000 0.484 10 G N 3.169 112.099 108.800 0.217 0.000 2.307 10 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.210 10 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.210 10 G C 0.535 175.489 174.900 0.090 0.000 1.005 10 G CA 0.212 45.390 45.100 0.130 0.000 0.634 10 G HN 0.617 nan 8.290 nan 0.000 0.496 11 D N 0.255 120.698 120.400 0.072 0.000 2.178 11 D HA 0.101 4.741 4.640 -0.001 0.000 0.202 11 D C 0.733 176.864 176.300 -0.282 0.000 0.974 11 D CA 0.703 54.625 54.000 -0.130 0.000 0.841 11 D CB -0.030 40.630 40.800 -0.232 0.000 0.953 11 D HN 0.398 nan 8.370 nan 0.000 0.478 12 F N 0.473 120.390 119.950 -0.055 0.000 2.399 12 F HA 0.472 4.999 4.527 -0.001 0.000 0.334 12 F C 0.984 176.782 175.800 -0.003 0.000 1.097 12 F CA -1.166 56.794 58.000 -0.067 0.000 1.076 12 F CB 0.986 39.903 39.000 -0.139 0.000 1.162 12 F HN -0.230 nan 8.300 nan 0.000 0.495 13 A N 2.070 124.996 122.820 0.178 0.000 2.387 13 A HA 0.116 4.435 4.320 -0.001 0.000 0.251 13 A C 1.251 178.916 177.584 0.134 0.000 1.113 13 A CA -0.200 51.913 52.037 0.126 0.000 0.794 13 A CB 0.137 19.197 19.000 0.099 0.000 1.069 13 A HN 0.925 nan 8.150 nan 0.000 0.506 14 E N -0.826 119.436 120.200 0.103 0.000 2.274 14 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 14 E C -0.223 176.428 176.600 0.085 0.000 0.996 14 E CA 1.033 57.491 56.400 0.097 0.000 0.840 14 E CB 0.003 29.756 29.700 0.088 0.000 0.772 14 E HN 0.621 nan 8.360 nan 0.000 0.491 15 T N 1.128 115.728 114.554 0.076 0.000 2.792 15 T HA 0.418 4.768 4.350 -0.001 0.000 0.280 15 T C -0.475 174.256 174.700 0.052 0.000 0.990 15 T CA -0.538 61.597 62.100 0.058 0.000 0.960 15 T CB 2.238 71.136 68.868 0.050 0.000 0.939 15 T HN -0.241 nan 8.240 nan 0.000 0.439 16 V N 4.448 124.374 119.914 0.021 0.000 2.604 16 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 16 V C -0.348 175.746 176.094 0.001 0.000 1.043 16 V CA -1.015 61.296 62.300 0.018 0.000 0.888 16 V CB 1.842 33.636 31.823 -0.048 0.000 0.995 16 V HN 0.739 nan 8.190 nan 0.000 0.429 17 L N 5.025 126.253 121.223 0.007 0.000 2.289 17 L HA 0.639 4.978 4.340 -0.001 0.000 0.285 17 L C -0.326 176.547 176.870 0.004 0.000 1.049 17 L CA -0.231 54.605 54.840 -0.007 0.000 0.804 17 L CB 1.350 43.385 42.059 -0.040 0.000 1.195 17 L HN 0.479 nan 8.230 nan 0.000 0.428 18 M N 3.745 123.359 119.600 0.024 0.000 2.395 18 M HA 0.519 4.998 4.480 -0.001 0.000 0.307 18 M C -0.701 175.615 176.300 0.027 0.000 1.091 18 M CA -0.510 54.821 55.300 0.052 0.000 0.919 18 M CB 2.285 34.985 32.600 0.166 0.000 1.662 18 M HN 0.765 nan 8.290 nan 0.000 0.440 19 C N -0.863 118.312 119.300 -0.208 0.000 3.108 19 C HA 0.891 5.350 4.460 -0.001 0.000 0.321 19 C C 1.264 175.708 174.990 -0.910 0.000 1.357 19 C CA -0.375 58.433 59.018 -0.351 0.000 1.562 19 C CB 0.816 28.477 27.740 -0.131 0.000 2.003 19 C HN 1.036 nan 8.230 nan 0.000 0.460 20 G N -0.577 107.863 108.800 -0.601 0.000 2.396 20 G HA2 0.078 4.038 3.960 -0.001 0.000 0.214 20 G HA3 0.078 4.038 3.960 -0.001 0.000 0.214 20 G C 0.179 174.924 174.900 -0.257 0.000 1.166 20 G CA 0.991 45.822 45.100 -0.448 0.000 0.793 20 G HN 0.862 nan 8.290 nan 0.000 0.533 21 D N 0.376 120.668 120.400 -0.180 0.000 2.317 21 D HA 0.300 4.939 4.640 -0.001 0.000 0.252 21 D C -1.407 174.823 176.300 -0.118 0.000 1.174 21 D CA -2.397 51.531 54.000 -0.120 0.000 0.866 21 D CB 1.998 42.742 40.800 -0.093 0.000 1.127 21 D HN -0.011 nan 8.370 nan 0.000 0.467 22 P HA -0.004 nan 4.420 nan 0.000 0.222 22 P C 1.590 178.875 177.300 -0.025 0.000 1.153 22 P CA 0.544 63.607 63.100 -0.062 0.000 0.798 22 P CB 0.274 31.944 31.700 -0.049 0.000 0.796 23 L N -0.987 120.213 121.223 -0.039 0.000 2.191 23 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 23 L C 2.619 179.456 176.870 -0.055 0.000 1.103 23 L CA 1.244 56.060 54.840 -0.039 0.000 0.769 23 L CB -0.524 41.504 42.059 -0.052 0.000 0.908 23 L HN -0.042 nan 8.230 nan 0.000 0.438 24 R N -0.151 120.310 120.500 -0.066 0.000 2.100 24 R HA 0.008 4.347 4.340 -0.001 0.000 0.220 24 R C 2.464 178.768 176.300 0.007 0.000 1.091 24 R CA 1.058 57.122 56.100 -0.060 0.000 0.986 24 R CB -0.305 29.955 30.300 -0.068 0.000 0.888 24 R HN 0.293 nan 8.270 nan 0.000 0.444 25 A N 1.975 124.797 122.820 0.003 0.000 1.883 25 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 25 A C 2.126 179.729 177.584 0.033 0.000 1.186 25 A CA 1.656 53.718 52.037 0.042 0.000 0.624 25 A CB -0.446 18.586 19.000 0.053 0.000 0.822 25 A HN 0.213 nan 8.150 nan 0.000 0.444 26 K N -0.907 119.519 120.400 0.043 0.000 2.001 26 K HA -0.190 4.129 4.320 -0.001 0.000 0.214 26 K C 1.907 178.420 176.600 -0.146 0.000 1.050 26 K CA 1.857 58.110 56.287 -0.056 0.000 0.934 26 K CB -0.389 32.133 32.500 0.037 0.000 0.718 26 K HN 0.325 nan 8.250 nan 0.000 0.443 27 L N 1.402 122.588 121.223 -0.061 0.000 2.191 27 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 27 L C 1.911 178.812 176.870 0.053 0.000 1.103 27 L CA 1.325 56.145 54.840 -0.035 0.000 0.769 27 L CB -0.122 41.904 42.059 -0.055 0.000 0.908 27 L HN 0.283 nan 8.230 nan 0.000 0.438 28 I N -1.317 119.315 120.570 0.103 0.000 2.333 28 I HA -0.192 3.977 4.170 -0.001 0.000 0.246 28 I C 2.503 178.671 176.117 0.084 0.000 1.106 28 I CA 0.951 62.383 61.300 0.220 0.000 1.411 28 I CB -0.472 37.630 38.000 0.170 0.000 1.082 28 I HN 0.281 nan 8.210 nan 0.000 0.420 29 A N 0.633 123.383 122.820 -0.117 0.000 1.877 29 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 29 A C 2.165 179.611 177.584 -0.230 0.000 1.186 29 A CA 1.659 53.543 52.037 -0.256 0.000 0.620 29 A CB -0.638 17.913 19.000 -0.748 0.000 0.822 29 A HN 0.415 nan 8.150 nan 0.000 0.443 30 E N -0.863 119.181 120.200 -0.260 0.000 2.118 30 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 30 E C 1.991 178.507 176.600 -0.140 0.000 0.992 30 E CA 1.784 58.077 56.400 -0.178 0.000 0.804 30 E CB -0.249 29.360 29.700 -0.152 0.000 0.741 30 E HN 0.639 nan 8.360 nan 0.000 0.458 31 T N -0.708 113.751 114.554 -0.159 0.000 2.901 31 T HA -0.024 4.325 4.350 -0.001 0.000 0.252 31 T C 1.272 175.724 174.700 -0.413 0.000 1.035 31 T CA 0.857 62.758 62.100 -0.331 0.000 1.142 31 T CB -0.132 68.437 68.868 -0.497 0.000 0.869 31 T HN 0.198 nan 8.240 nan 0.000 0.442 32 Y N 0.275 120.568 120.300 -0.012 0.000 2.524 32 Y HA 0.451 5.000 4.550 -0.001 0.000 0.270 32 Y C 0.705 176.664 175.900 0.098 0.000 1.094 32 Y CA -0.343 57.770 58.100 0.022 0.000 1.276 32 Y CB 0.305 38.695 38.460 -0.118 0.000 1.130 32 Y HN 0.019 nan 8.280 nan 0.000 0.536 33 L N 2.528 123.841 121.223 0.151 0.000 2.292 33 L HA 0.224 4.563 4.340 -0.001 0.000 0.284 33 L C -0.128 176.783 176.870 0.069 0.000 1.065 33 L CA -0.662 54.251 54.840 0.122 0.000 0.806 33 L CB 0.841 42.937 42.059 0.062 0.000 1.175 33 L HN 0.146 nan 8.230 nan 0.000 0.431 34 E N 2.737 122.984 120.200 0.078 0.000 2.301 34 E HA 0.153 4.503 4.350 -0.001 0.000 0.275 34 E C -0.409 176.209 176.600 0.030 0.000 1.030 34 E CA -0.612 55.810 56.400 0.037 0.000 0.852 34 E CB 0.646 30.362 29.700 0.026 0.000 1.060 34 E HN 0.564 nan 8.360 nan 0.000 0.401 35 N N 0.629 119.339 118.700 0.017 0.000 2.725 35 N HA -0.136 4.603 4.740 -0.001 0.000 0.251 35 N C -2.470 173.058 175.510 0.029 0.000 1.031 35 N CA 0.249 53.310 53.050 0.017 0.000 0.720 35 N CB -1.038 37.458 38.487 0.014 0.000 0.930 35 N HN 0.462 nan 8.380 nan 0.000 0.543 36 P HA 0.073 nan 4.420 nan 0.000 0.271 36 P C -0.632 176.740 177.300 0.120 0.000 1.220 36 P CA 0.544 63.688 63.100 0.073 0.000 0.768 36 P CB 0.863 32.569 31.700 0.011 0.000 0.848 37 K N 2.661 123.129 120.400 0.113 0.000 2.270 37 K HA 0.388 4.708 4.320 -0.001 0.000 0.255 37 K C -0.305 176.299 176.600 0.008 0.000 0.936 37 K CA -1.171 55.150 56.287 0.056 0.000 0.809 37 K CB 1.843 34.332 32.500 -0.019 0.000 1.131 37 K HN 0.350 nan 8.250 nan 0.000 0.427 38 L N 4.592 125.759 121.223 -0.094 0.000 2.407 38 L HA 0.002 4.341 4.340 -0.001 0.000 0.282 38 L C 0.807 177.479 176.870 -0.331 0.000 1.110 38 L CA 0.084 54.667 54.840 -0.428 0.000 0.863 38 L CB 0.688 42.506 42.059 -0.402 0.000 1.207 38 L HN 0.637 nan 8.230 nan 0.000 0.454 39 V N 1.460 121.130 119.914 -0.407 0.000 3.174 39 V HA 0.340 4.459 4.120 -0.001 0.000 0.254 39 V C 0.443 176.357 176.094 -0.300 0.000 1.120 39 V CA 0.588 62.656 62.300 -0.387 0.000 1.114 39 V CB -0.559 30.875 31.823 -0.649 0.000 0.756 39 V HN 0.886 nan 8.190 nan 0.000 0.467 40 N N 0.464 119.001 118.700 -0.272 0.000 2.578 40 N HA 0.273 5.012 4.740 -0.001 0.000 0.282 40 N C -0.869 174.567 175.510 -0.124 0.000 1.119 40 N CA -0.140 52.839 53.050 -0.120 0.000 0.948 40 N CB 1.200 39.704 38.487 0.028 0.000 1.546 40 N HN 0.175 nan 8.380 nan 0.000 0.525 41 N N 2.678 121.328 118.700 -0.084 0.000 2.241 41 N HA 0.128 4.867 4.740 -0.001 0.000 0.238 41 N C -0.761 174.743 175.510 -0.009 0.000 1.244 41 N CA -0.173 52.835 53.050 -0.070 0.000 0.880 41 N CB 0.844 39.273 38.487 -0.097 0.000 1.179 41 N HN 0.192 nan 8.380 nan 0.000 0.513 42 V N 1.862 121.793 119.914 0.028 0.000 2.720 42 V HA -0.056 4.064 4.120 -0.001 0.000 0.307 42 V C 1.128 177.275 176.094 0.089 0.000 1.071 42 V CA 0.649 62.986 62.300 0.062 0.000 1.199 42 V CB 0.351 32.229 31.823 0.091 0.000 0.900 42 V HN 0.507 nan 8.190 nan 0.000 0.494 43 R N 2.660 123.206 120.500 0.077 0.000 3.741 43 R HA -0.223 4.116 4.340 -0.001 0.000 0.292 43 R C 1.197 177.534 176.300 0.062 0.000 1.176 43 R CA 0.693 56.845 56.100 0.087 0.000 0.794 43 R CB -1.792 28.599 30.300 0.152 0.000 1.213 43 R HN 1.575 nan 8.270 nan 0.000 0.494 44 G N -0.140 108.678 108.800 0.032 0.000 2.179 44 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.257 44 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.257 44 G C 0.554 175.448 174.900 -0.009 0.000 1.010 44 G CA 0.232 45.337 45.100 0.008 0.000 0.736 44 G HN 0.369 nan 8.290 nan 0.000 0.513 45 I N -0.131 120.430 120.570 -0.015 0.000 3.111 45 I HA 0.112 4.281 4.170 -0.001 0.000 0.272 45 I C 1.438 177.497 176.117 -0.096 0.000 1.268 45 I CA 0.885 62.139 61.300 -0.076 0.000 1.467 45 I CB -0.204 37.730 38.000 -0.109 0.000 1.087 45 I HN 0.396 nan 8.210 nan 0.000 0.467 46 Q N 0.619 120.373 119.800 -0.077 0.000 2.460 46 Q HA -0.149 4.191 4.340 -0.001 0.000 0.311 46 Q C 0.355 176.306 176.000 -0.081 0.000 1.396 46 Q CA 0.919 56.685 55.803 -0.062 0.000 0.838 46 Q CB -2.371 26.421 28.738 0.091 0.000 1.140 46 Q HN 0.569 nan 8.270 nan 0.000 0.415 47 G N 0.779 109.457 108.800 -0.203 0.000 2.338 47 G HA2 0.447 4.406 3.960 -0.001 0.000 0.295 47 G HA3 0.447 4.406 3.960 -0.001 0.000 0.295 47 G C -0.680 174.006 174.900 -0.357 0.000 1.132 47 G CA -0.218 44.815 45.100 -0.111 0.000 0.922 47 G HN 0.150 nan 8.290 nan 0.000 0.427 48 Y N 0.446 120.706 120.300 -0.067 0.000 2.549 48 Y HA 0.657 5.206 4.550 -0.001 0.000 0.339 48 Y C 0.618 176.439 175.900 -0.131 0.000 1.053 48 Y CA -0.704 57.331 58.100 -0.107 0.000 1.105 48 Y CB 2.868 41.298 38.460 -0.050 0.000 1.258 48 Y HN 0.397 nan 8.280 nan 0.000 0.478 49 T N 1.189 115.757 114.554 0.024 0.000 2.937 49 T HA 0.642 4.992 4.350 -0.001 0.000 0.297 49 T C -0.070 174.649 174.700 0.032 0.000 0.991 49 T CA -0.666 61.424 62.100 -0.017 0.000 0.990 49 T CB 1.323 70.105 68.868 -0.144 0.000 0.991 49 T HN 0.961 nan 8.240 nan 0.000 0.440 50 G N 1.655 110.486 108.800 0.051 0.000 3.214 50 G HA2 0.836 4.795 3.960 -0.001 0.000 0.188 50 G HA3 0.836 4.795 3.960 -0.001 0.000 0.188 50 G C -0.673 174.264 174.900 0.061 0.000 1.126 50 G CA -0.460 44.672 45.100 0.054 0.000 0.796 50 G HN 0.857 nan 8.290 nan 0.000 0.631 51 T N -3.078 111.523 114.554 0.077 0.000 2.896 51 T HA 0.650 4.999 4.350 -0.001 0.000 0.297 51 T C -1.732 173.067 174.700 0.165 0.000 1.108 51 T CA -0.616 61.540 62.100 0.094 0.000 1.004 51 T CB 2.236 71.136 68.868 0.053 0.000 1.159 51 T HN 0.850 nan 8.240 nan 0.000 0.499 52 Y N 0.886 121.199 120.300 0.021 0.000 2.386 52 Y HA 0.451 5.001 4.550 -0.001 0.000 0.334 52 Y C 0.281 176.190 175.900 0.015 0.000 1.002 52 Y CA -0.863 57.251 58.100 0.024 0.000 1.068 52 Y CB 1.503 39.979 38.460 0.027 0.000 1.203 52 Y HN 0.936 nan 8.280 nan 0.000 0.443 53 K N 4.626 124.715 120.400 -0.519 0.000 3.003 53 K HA -0.258 4.061 4.320 -0.001 0.000 0.257 53 K C 0.792 177.305 176.600 -0.145 0.000 0.958 53 K CA 1.222 57.283 56.287 -0.376 0.000 0.707 53 K CB -1.650 30.564 32.500 -0.477 0.000 1.279 53 K HN 1.370 nan 8.250 nan 0.000 0.479 54 G N -0.378 108.375 108.800 -0.079 0.000 2.141 54 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.231 54 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.231 54 G C -0.228 174.675 174.900 0.005 0.000 0.984 54 G CA 0.453 45.536 45.100 -0.029 0.000 0.660 54 G HN 0.262 nan 8.290 nan 0.000 0.525 55 K N 0.377 120.796 120.400 0.032 0.000 2.316 55 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 55 K C -2.989 173.655 176.600 0.074 0.000 0.934 55 K CA -2.091 54.228 56.287 0.054 0.000 0.802 55 K CB 2.700 35.239 32.500 0.066 0.000 1.171 55 K HN -0.083 nan 8.250 nan 0.000 0.426 56 P HA 0.192 nan 4.420 nan 0.000 0.271 56 P C -0.893 176.453 177.300 0.077 0.000 1.233 56 P CA -0.009 63.130 63.100 0.065 0.000 0.764 56 P CB 0.276 32.010 31.700 0.056 0.000 0.825 57 I N 2.422 123.041 120.570 0.081 0.000 2.534 57 I HA 0.217 4.387 4.170 -0.001 0.000 0.288 57 I C 0.108 176.271 176.117 0.078 0.000 1.077 57 I CA 0.076 61.422 61.300 0.076 0.000 1.051 57 I CB 1.959 39.998 38.000 0.065 0.000 1.234 57 I HN 0.162 nan 8.210 nan 0.000 0.425 58 S N 4.020 119.780 115.700 0.101 0.000 2.707 58 S HA 0.801 5.271 4.470 -0.001 0.000 0.276 58 S C -0.864 173.812 174.600 0.126 0.000 1.179 58 S CA -0.657 57.627 58.200 0.139 0.000 0.992 58 S CB 2.101 65.481 63.200 0.301 0.000 1.030 58 S HN 0.482 nan 8.310 nan 0.000 0.554 59 V N 2.095 122.105 119.914 0.160 0.000 2.852 59 V HA 0.721 4.840 4.120 -0.001 0.000 0.300 59 V C -1.600 174.586 176.094 0.153 0.000 1.205 59 V CA -0.442 61.930 62.300 0.121 0.000 0.940 59 V CB 1.735 33.606 31.823 0.081 0.000 1.047 59 V HN 0.936 nan 8.190 nan 0.000 0.429 60 M N 4.943 124.583 119.600 0.067 0.000 2.470 60 M HA 0.753 5.233 4.480 -0.001 0.000 0.285 60 M C 0.158 176.385 176.300 -0.123 0.000 1.213 60 M CA -0.021 55.279 55.300 0.001 0.000 0.901 60 M CB 2.225 34.822 32.600 -0.005 0.000 1.718 60 M HN 0.962 nan 8.290 nan 0.000 0.469 61 G N 0.746 109.435 108.800 -0.185 0.000 2.614 61 G HA2 0.270 4.230 3.960 -0.001 0.000 0.239 61 G HA3 0.270 4.230 3.960 -0.001 0.000 0.239 61 G C -0.243 174.393 174.900 -0.440 0.000 1.240 61 G CA 0.140 45.060 45.100 -0.300 0.000 0.842 61 G HN 1.028 nan 8.290 nan 0.000 0.584 62 H N -1.218 117.678 119.070 -0.290 0.000 3.398 62 H HA 0.441 4.997 4.556 -0.001 0.000 0.260 62 H C 0.999 176.324 175.328 -0.004 0.000 1.189 62 H CA -0.000 55.880 56.048 -0.279 0.000 1.145 62 H CB -0.271 29.429 29.762 -0.103 0.000 1.599 62 H HN 1.394 nan 8.280 nan 0.000 0.615 63 G N 0.893 109.751 108.800 0.098 0.000 2.741 63 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.222 63 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.222 63 G C -0.501 174.534 174.900 0.226 0.000 1.364 63 G CA -0.207 44.990 45.100 0.162 0.000 0.866 63 G HN 0.395 nan 8.290 nan 0.000 0.555 64 M N 0.926 120.606 119.600 0.133 0.000 2.364 64 M HA 0.584 5.063 4.480 -0.001 0.000 0.334 64 M C 0.599 176.941 176.300 0.070 0.000 1.107 64 M CA 0.499 55.863 55.300 0.105 0.000 0.988 64 M CB 1.532 34.157 32.600 0.042 0.000 1.673 64 M HN 2.596 nan 8.290 nan 0.000 0.441 65 G N 1.314 110.142 108.800 0.047 0.000 2.692 65 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.686 65 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.686 65 G C -0.188 174.687 174.900 -0.043 0.000 1.243 65 G CA -1.013 44.086 45.100 -0.001 0.000 0.782 65 G HN 0.668 nan 8.290 nan 0.000 0.625 66 L N 1.887 123.065 121.223 -0.075 0.000 2.013 66 L HA -0.005 4.334 4.340 -0.001 0.000 0.212 66 L C 0.595 177.413 176.870 -0.088 0.000 1.073 66 L CA 3.208 57.985 54.840 -0.105 0.000 0.753 66 L CB -1.125 40.864 42.059 -0.117 0.000 0.890 66 L HN 0.560 nan 8.230 nan 0.000 0.432 67 P HA -0.186 nan 4.420 nan 0.000 0.216 67 P C 2.043 179.289 177.300 -0.091 0.000 1.153 67 P CA 1.728 64.786 63.100 -0.071 0.000 0.858 67 P CB 0.021 31.691 31.700 -0.050 0.000 0.789 68 S N -1.161 114.506 115.700 -0.056 0.000 2.338 68 S HA -0.135 4.335 4.470 -0.001 0.000 0.218 68 S C 1.867 176.468 174.600 0.003 0.000 1.032 68 S CA 0.963 59.147 58.200 -0.026 0.000 0.999 68 S CB -1.036 62.221 63.200 0.095 0.000 0.905 68 S HN 0.010 nan 8.310 nan 0.000 0.439 69 I N 0.797 121.362 120.570 -0.008 0.000 2.361 69 I HA -0.194 3.976 4.170 -0.001 0.000 0.251 69 I C 2.089 178.162 176.117 -0.073 0.000 1.133 69 I CA 1.267 62.528 61.300 -0.065 0.000 1.413 69 I CB -0.251 37.540 38.000 -0.348 0.000 1.073 69 I HN 0.402 nan 8.210 nan 0.000 0.424 70 C N 0.664 119.904 119.300 -0.100 0.000 2.422 70 C HA -0.126 4.333 4.460 -0.001 0.000 0.279 70 C C 2.538 177.459 174.990 -0.114 0.000 1.305 70 C CA 0.748 59.713 59.018 -0.088 0.000 1.757 70 C CB -1.001 26.688 27.740 -0.087 0.000 1.962 70 C HN 0.534 nan 8.230 nan 0.000 0.499 71 I N -0.716 119.725 120.570 -0.216 0.000 2.133 71 I HA -0.192 3.978 4.170 -0.001 0.000 0.238 71 I C 2.327 178.245 176.117 -0.332 0.000 1.074 71 I CA 1.777 62.856 61.300 -0.368 0.000 1.342 71 I CB -0.500 37.060 38.000 -0.733 0.000 1.053 71 I HN 0.247 nan 8.210 nan 0.000 0.404 72 Y N 0.722 120.925 120.300 -0.163 0.000 2.114 72 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 72 Y C 2.633 178.431 175.900 -0.170 0.000 1.143 72 Y CA 1.344 59.358 58.100 -0.142 0.000 1.135 72 Y CB -1.151 37.246 38.460 -0.104 0.000 0.980 72 Y HN 0.121 nan 8.280 nan 0.000 0.499 73 A N 0.052 122.866 122.820 -0.010 0.000 1.892 73 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 73 A C 2.186 179.710 177.584 -0.100 0.000 1.188 73 A CA 2.156 54.122 52.037 -0.117 0.000 0.631 73 A CB -0.875 18.113 19.000 -0.021 0.000 0.822 73 A HN 0.566 nan 8.150 nan 0.000 0.447 74 E N -0.337 119.850 120.200 -0.022 0.000 2.150 74 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 74 E C 1.861 178.378 176.600 -0.139 0.000 0.985 74 E CA 1.180 57.562 56.400 -0.031 0.000 0.814 74 E CB -0.124 29.605 29.700 0.047 0.000 0.752 74 E HN 0.749 nan 8.360 nan 0.000 0.466 75 E N 0.353 120.502 120.200 -0.084 0.000 2.047 75 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 75 E C 2.219 178.809 176.600 -0.017 0.000 0.987 75 E CA 1.089 57.466 56.400 -0.037 0.000 0.799 75 E CB -0.030 29.713 29.700 0.072 0.000 0.752 75 E HN 0.326 nan 8.360 nan 0.000 0.449 76 L N -0.060 121.115 121.223 -0.080 0.000 2.046 76 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 76 L C 2.335 179.096 176.870 -0.181 0.000 1.077 76 L CA 1.139 55.886 54.840 -0.154 0.000 0.747 76 L CB -0.448 41.348 42.059 -0.438 0.000 0.896 76 L HN 0.194 nan 8.230 nan 0.000 0.432 77 Y N -1.075 119.094 120.300 -0.218 0.000 2.352 77 Y HA -0.167 4.382 4.550 -0.001 0.000 0.292 77 Y C 2.899 178.533 175.900 -0.443 0.000 1.136 77 Y CA 1.184 59.093 58.100 -0.320 0.000 1.227 77 Y CB -0.463 37.720 38.460 -0.463 0.000 0.991 77 Y HN 0.098 nan 8.280 nan 0.000 0.545 78 S N -1.227 114.248 115.700 -0.374 0.000 2.357 78 S HA -0.079 4.390 4.470 -0.001 0.000 0.209 78 S C 2.082 176.585 174.600 -0.162 0.000 1.023 78 S CA 1.473 59.481 58.200 -0.320 0.000 0.933 78 S CB -0.482 62.549 63.200 -0.282 0.000 0.897 78 S HN 0.394 nan 8.310 nan 0.000 0.529 79 T N 0.420 114.824 114.554 -0.250 0.000 2.896 79 T HA 0.070 4.420 4.350 -0.001 0.000 0.263 79 T C 1.023 175.443 174.700 -0.466 0.000 1.050 79 T CA 1.071 62.919 62.100 -0.420 0.000 1.140 79 T CB -0.344 68.109 68.868 -0.692 0.000 0.877 79 T HN 0.513 nan 8.240 nan 0.000 0.457 80 Y N 0.965 121.247 120.300 -0.031 0.000 2.466 80 Y HA 0.249 4.798 4.550 -0.001 0.000 0.272 80 Y C 0.689 176.602 175.900 0.022 0.000 1.169 80 Y CA -0.503 57.603 58.100 0.011 0.000 1.285 80 Y CB 0.168 38.615 38.460 -0.023 0.000 1.078 80 Y HN -0.117 nan 8.280 nan 0.000 0.523 81 K N -0.701 119.752 120.400 0.089 0.000 3.016 81 K HA -0.177 4.142 4.320 -0.001 0.000 0.262 81 K C -0.282 176.395 176.600 0.128 0.000 1.043 81 K CA 0.354 56.701 56.287 0.100 0.000 0.761 81 K CB -2.458 30.097 32.500 0.092 0.000 1.230 81 K HN 0.157 nan 8.250 nan 0.000 0.485 82 V N 0.830 120.813 119.914 0.115 0.000 2.763 82 V HA -0.049 4.071 4.120 -0.001 0.000 0.306 82 V C 1.677 177.897 176.094 0.210 0.000 1.059 82 V CA 0.649 63.005 62.300 0.094 0.000 1.138 82 V CB 1.083 32.854 31.823 -0.086 0.000 0.940 82 V HN 0.222 nan 8.190 nan 0.000 0.489 83 K N 1.228 121.736 120.400 0.182 0.000 2.365 83 K HA 0.228 4.547 4.320 -0.001 0.000 0.195 83 K C 0.226 176.980 176.600 0.256 0.000 1.079 83 K CA 0.505 56.918 56.287 0.211 0.000 0.979 83 K CB 0.673 33.252 32.500 0.132 0.000 0.929 83 K HN 0.802 nan 8.250 nan 0.000 0.523 84 T N 0.215 114.893 114.554 0.207 0.000 3.032 84 T HA 0.526 4.875 4.350 -0.001 0.000 0.312 84 T C -1.087 173.680 174.700 0.112 0.000 1.078 84 T CA -0.575 61.637 62.100 0.186 0.000 1.028 84 T CB 1.623 70.557 68.868 0.109 0.000 1.091 84 T HN -0.114 nan 8.240 nan 0.000 0.457 85 I N 3.439 124.094 120.570 0.141 0.000 2.466 85 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 85 I C -0.771 175.407 176.117 0.101 0.000 1.026 85 I CA -0.844 60.487 61.300 0.053 0.000 1.078 85 I CB 1.844 39.820 38.000 -0.040 0.000 1.249 85 I HN 0.477 nan 8.210 nan 0.000 0.429 86 I N 6.052 126.657 120.570 0.058 0.000 2.355 86 I HA 0.384 4.553 4.170 -0.001 0.000 0.288 86 I C 0.153 176.300 176.117 0.050 0.000 0.999 86 I CA -0.606 60.730 61.300 0.060 0.000 1.163 86 I CB 1.528 39.536 38.000 0.013 0.000 1.316 86 I HN 0.539 nan 8.210 nan 0.000 0.454 87 R N 6.403 126.950 120.500 0.079 0.000 2.340 87 R HA 0.462 4.801 4.340 -0.001 0.000 0.300 87 R C -0.940 175.378 176.300 0.029 0.000 1.069 87 R CA -0.347 55.800 56.100 0.079 0.000 0.984 87 R CB 0.934 31.286 30.300 0.087 0.000 1.003 87 R HN 0.527 nan 8.270 nan 0.000 0.459 88 V N 2.209 122.136 119.914 0.021 0.000 2.305 88 V HA 0.739 4.859 4.120 -0.001 0.000 0.275 88 V C 0.144 176.250 176.094 0.019 0.000 1.020 88 V CA -0.486 61.805 62.300 -0.016 0.000 0.811 88 V CB 0.973 32.766 31.823 -0.050 0.000 1.031 88 V HN 0.879 nan 8.190 nan 0.000 0.439 89 G N 2.995 111.801 108.800 0.010 0.000 3.176 89 G HA2 0.822 4.782 3.960 -0.001 0.000 0.272 89 G HA3 0.822 4.782 3.960 -0.001 0.000 0.272 89 G C -0.272 174.649 174.900 0.034 0.000 1.349 89 G CA -0.020 45.102 45.100 0.037 0.000 0.953 89 G HN 0.904 nan 8.290 nan 0.000 0.559 90 T N -3.271 111.312 114.554 0.049 0.000 0.000 90 T HA 0.658 5.007 4.350 -0.001 0.000 0.000 90 T C 0.022 174.762 174.700 0.066 0.000 0.000 90 T CA -0.133 61.999 62.100 0.053 0.000 0.000 90 T CB 0.995 69.898 68.868 0.059 0.000 0.000 90 T HN 1.997 nan 8.240 nan 0.000 0.000 91 C N -1.390 117.953 119.300 0.072 0.000 3.268 91 C HA 0.796 5.255 4.460 -0.001 0.000 0.374 91 C C 0.144 175.166 174.990 0.053 0.000 1.126 91 C CA -0.802 58.272 59.018 0.094 0.000 1.162 91 C CB 0.511 28.336 27.740 0.142 0.000 1.503 91 C HN 1.354 nan 8.230 nan 0.000 0.538 92 G N 1.246 110.060 108.800 0.023 0.000 2.338 92 G HA2 0.737 4.696 3.960 -0.001 0.000 0.298 92 G HA3 0.737 4.696 3.960 -0.001 0.000 0.298 92 G C 0.185 175.014 174.900 -0.119 0.000 1.140 92 G CA 0.246 45.312 45.100 -0.057 0.000 0.860 92 G HN 1.827 nan 8.290 nan 0.000 0.470 93 A N 1.929 124.582 122.820 -0.278 0.000 2.371 93 A HA 0.616 4.935 4.320 -0.001 0.000 0.257 93 A C 0.809 178.042 177.584 -0.584 0.000 1.089 93 A CA -0.405 51.385 52.037 -0.412 0.000 0.794 93 A CB 0.569 19.263 19.000 -0.510 0.000 1.029 93 A HN 0.645 nan 8.150 nan 0.000 0.488 94 I N -0.085 120.322 120.570 -0.272 0.000 3.366 94 I HA 0.056 4.225 4.170 -0.001 0.000 0.267 94 I C 0.728 176.850 176.117 0.008 0.000 1.149 94 I CA 0.035 61.260 61.300 -0.126 0.000 1.436 94 I CB -0.026 37.970 38.000 -0.007 0.000 1.379 94 I HN 0.647 nan 8.210 nan 0.000 0.460 95 D N 2.009 122.447 120.400 0.064 0.000 2.450 95 D HA -0.006 4.633 4.640 -0.001 0.000 0.247 95 D C 1.038 177.458 176.300 0.200 0.000 1.162 95 D CA 0.186 54.273 54.000 0.145 0.000 0.879 95 D CB 1.253 42.150 40.800 0.161 0.000 1.163 95 D HN 0.140 nan 8.370 nan 0.000 0.472 96 M N 2.359 122.089 119.600 0.218 0.000 2.435 96 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 96 M C 1.188 177.584 176.300 0.160 0.000 1.065 96 M CA 1.035 56.482 55.300 0.244 0.000 1.076 96 M CB 0.035 32.727 32.600 0.153 0.000 1.403 96 M HN 0.293 nan 8.290 nan 0.000 0.454 97 D N 0.410 120.880 120.400 0.117 0.000 2.240 97 D HA 0.172 4.811 4.640 -0.001 0.000 0.206 97 D C 0.804 177.134 176.300 0.050 0.000 0.963 97 D CA 0.501 54.556 54.000 0.091 0.000 0.863 97 D CB 0.391 41.251 40.800 0.100 0.000 0.973 97 D HN 0.300 nan 8.370 nan 0.000 0.501 98 I N 1.704 122.295 120.570 0.034 0.000 2.634 98 I HA -0.002 4.168 4.170 -0.001 0.000 0.284 98 I C 0.652 176.715 176.117 -0.090 0.000 1.124 98 I CA 0.494 61.812 61.300 0.030 0.000 1.417 98 I CB 0.541 38.567 38.000 0.042 0.000 1.396 98 I HN -0.008 nan 8.210 nan 0.000 0.571 99 H N 2.942 122.102 119.070 0.149 0.000 2.908 99 H HA 0.305 4.861 4.556 -0.001 0.000 0.350 99 H C -0.375 175.015 175.328 0.105 0.000 1.217 99 H CA -0.610 55.530 56.048 0.154 0.000 1.168 99 H CB 1.929 31.765 29.762 0.124 0.000 1.891 99 H HN 0.451 nan 8.280 nan 0.000 0.566 100 T N 1.446 116.158 114.554 0.264 0.000 2.946 100 T HA -0.004 4.345 4.350 -0.001 0.000 0.312 100 T C 0.592 175.366 174.700 0.123 0.000 1.066 100 T CA 0.199 62.391 62.100 0.154 0.000 1.138 100 T CB 0.225 69.172 68.868 0.132 0.000 1.014 100 T HN 0.603 nan 8.240 nan 0.000 0.544 101 R N -0.873 119.683 120.500 0.093 0.000 3.989 101 R HA -0.137 4.202 4.340 -0.001 0.000 0.377 101 R C -0.529 175.814 176.300 0.072 0.000 1.158 101 R CA 1.040 57.187 56.100 0.078 0.000 1.035 101 R CB -2.182 28.160 30.300 0.070 0.000 1.557 101 R HN 0.603 nan 8.270 nan 0.000 0.551 102 D N 0.119 120.568 120.400 0.082 0.000 2.344 102 D HA 0.401 5.040 4.640 -0.001 0.000 0.244 102 D C 0.265 176.589 176.300 0.040 0.000 1.134 102 D CA 0.033 54.075 54.000 0.070 0.000 0.930 102 D CB 0.589 41.443 40.800 0.090 0.000 1.175 102 D HN 0.105 nan 8.370 nan 0.000 0.437 103 I N 1.376 121.960 120.570 0.024 0.000 2.382 103 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 103 I C -0.813 175.298 176.117 -0.010 0.000 1.007 103 I CA -0.747 60.548 61.300 -0.008 0.000 1.142 103 I CB 1.507 39.493 38.000 -0.024 0.000 1.289 103 I HN -0.061 nan 8.210 nan 0.000 0.453 104 V N 7.218 127.109 119.914 -0.039 0.000 2.435 104 V HA 0.477 4.596 4.120 -0.001 0.000 0.290 104 V C 0.093 176.105 176.094 -0.136 0.000 1.030 104 V CA -0.589 61.698 62.300 -0.022 0.000 0.881 104 V CB 1.822 33.682 31.823 0.063 0.000 0.983 104 V HN 0.462 nan 8.190 nan 0.000 0.445 105 I N 4.603 125.152 120.570 -0.035 0.000 2.354 105 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 105 I C -0.744 175.477 176.117 0.174 0.000 0.989 105 I CA -0.330 60.950 61.300 -0.032 0.000 1.188 105 I CB 1.229 39.228 38.000 -0.001 0.000 1.342 105 I HN 0.386 nan 8.210 nan 0.000 0.457 106 F N 4.135 124.141 119.950 0.093 0.000 2.420 106 F HA 0.160 4.686 4.527 -0.001 0.000 0.352 106 F C 1.772 177.608 175.800 0.059 0.000 1.108 106 F CA -1.161 56.913 58.000 0.125 0.000 1.162 106 F CB 0.938 40.087 39.000 0.250 0.000 1.118 106 F HN 0.528 nan 8.300 nan 0.000 0.510 107 T N -1.445 113.243 114.554 0.223 0.000 2.942 107 T HA 0.106 4.455 4.350 -0.001 0.000 0.265 107 T C 0.587 175.290 174.700 0.005 0.000 1.062 107 T CA 0.903 63.045 62.100 0.069 0.000 1.139 107 T CB -0.151 68.746 68.868 0.048 0.000 0.883 107 T HN 0.545 nan 8.240 nan 0.000 0.468 108 S N -0.489 115.270 115.700 0.099 0.000 2.627 108 S HA 0.692 5.161 4.470 -0.001 0.000 0.268 108 S C -1.873 172.826 174.600 0.165 0.000 1.130 108 S CA -0.794 57.498 58.200 0.153 0.000 0.819 108 S CB 1.289 64.526 63.200 0.062 0.000 1.100 108 S HN 1.019 nan 8.310 nan 0.000 0.465 109 A N 0.436 123.395 122.820 0.232 0.000 2.408 109 A HA 0.875 5.194 4.320 -0.001 0.000 0.295 109 A C 0.287 177.937 177.584 0.110 0.000 1.040 109 A CA -0.268 51.816 52.037 0.077 0.000 0.707 109 A CB 0.951 19.935 19.000 -0.026 0.000 1.235 109 A HN 1.756 nan 8.150 nan 0.000 0.418 110 G N 0.174 109.115 108.800 0.235 0.000 2.634 110 G HA2 0.540 4.500 3.960 -0.001 0.000 0.255 110 G HA3 0.540 4.500 3.960 -0.001 0.000 0.255 110 G C -0.028 174.672 174.900 -0.334 0.000 1.205 110 G CA 0.497 45.721 45.100 0.206 0.000 0.884 110 G HN 1.111 nan 8.290 nan 0.000 0.549 111 T N -2.081 112.265 114.554 -0.348 0.000 2.853 111 T HA 0.317 4.666 4.350 -0.001 0.000 0.311 111 T C 0.530 175.072 174.700 -0.264 0.000 1.307 111 T CA -0.369 61.329 62.100 -0.670 0.000 1.019 111 T CB 1.027 69.676 68.868 -0.365 0.000 1.264 111 T HN 0.700 nan 8.240 nan 0.000 0.497 112 N N 1.285 119.847 118.700 -0.231 0.000 2.230 112 N HA 0.169 4.909 4.740 -0.001 0.000 0.202 112 N C 0.572 176.065 175.510 -0.029 0.000 1.119 112 N CA -0.609 52.457 53.050 0.026 0.000 0.851 112 N CB 0.580 39.165 38.487 0.163 0.000 0.990 112 N HN 0.290 nan 8.380 nan 0.000 0.497 113 S N 0.886 116.532 115.700 -0.091 0.000 2.608 113 S HA 0.082 4.552 4.470 -0.001 0.000 0.261 113 S C 0.839 175.419 174.600 -0.033 0.000 1.314 113 S CA -0.347 57.814 58.200 -0.064 0.000 0.992 113 S CB 1.449 64.593 63.200 -0.093 0.000 0.935 113 S HN 0.315 nan 8.310 nan 0.000 0.564 114 K N 1.671 122.057 120.400 -0.024 0.000 2.358 114 K HA 0.321 4.640 4.320 -0.001 0.000 0.200 114 K C 1.497 178.088 176.600 -0.015 0.000 1.030 114 K CA 0.038 56.319 56.287 -0.010 0.000 1.097 114 K CB -0.054 32.441 32.500 -0.007 0.000 0.862 114 K HN 0.673 nan 8.250 nan 0.000 0.534 115 I N 1.280 121.829 120.570 -0.034 0.000 2.286 115 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 115 I C 1.335 177.426 176.117 -0.044 0.000 1.115 115 I CA 1.511 62.784 61.300 -0.046 0.000 1.392 115 I CB -0.098 37.860 38.000 -0.070 0.000 1.065 115 I HN 0.288 nan 8.210 nan 0.000 0.418 116 N N -0.009 118.670 118.700 -0.035 0.000 2.376 116 N HA -0.046 4.694 4.740 -0.001 0.000 0.177 116 N C 1.776 177.343 175.510 0.094 0.000 1.024 116 N CA 0.307 53.343 53.050 -0.024 0.000 0.893 116 N CB 0.078 38.548 38.487 -0.028 0.000 0.980 116 N HN 0.264 nan 8.380 nan 0.000 0.439 117 R N 0.792 121.344 120.500 0.085 0.000 2.092 117 R HA -0.017 4.322 4.340 -0.001 0.000 0.231 117 R C 1.887 178.214 176.300 0.045 0.000 1.119 117 R CA 0.864 57.017 56.100 0.088 0.000 0.970 117 R CB -0.387 29.939 30.300 0.043 0.000 0.864 117 R HN 0.274 nan 8.270 nan 0.000 0.440 118 I N 0.794 121.376 120.570 0.021 0.000 2.226 118 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 118 I C 2.345 178.477 176.117 0.024 0.000 1.100 118 I CA 1.344 62.647 61.300 0.005 0.000 1.374 118 I CB -0.175 37.820 38.000 -0.008 0.000 1.057 118 I HN 0.093 nan 8.210 nan 0.000 0.413 119 R N -0.357 120.166 120.500 0.038 0.000 2.237 119 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 119 R C 0.790 177.210 176.300 0.200 0.000 1.080 119 R CA 0.905 57.036 56.100 0.052 0.000 0.995 119 R CB 0.012 30.283 30.300 -0.048 0.000 0.875 119 R HN 0.303 nan 8.270 nan 0.000 0.462 120 F N 0.387 120.336 119.950 -0.002 0.000 2.619 120 F HA 0.254 4.781 4.527 0.000 0.000 0.382 120 F C -0.079 175.707 175.800 -0.022 0.000 1.466 120 F CA -0.520 57.515 58.000 0.059 0.000 1.137 120 F CB 0.382 39.493 39.000 0.186 0.000 1.205 120 F HN -0.130 nan 8.300 nan 0.000 0.525 121 M N 1.448 120.963 119.600 -0.140 0.000 2.436 121 M HA -0.331 4.148 4.480 -0.001 0.000 0.197 121 M C 0.320 176.238 176.300 -0.637 0.000 0.442 121 M CA 1.552 56.646 55.300 -0.344 0.000 0.473 121 M CB -1.479 30.914 32.600 -0.346 0.000 1.685 121 M HN 0.556 nan 8.290 nan 0.000 0.835 122 D N -1.104 119.080 120.400 -0.360 0.000 2.981 122 D HA -0.162 4.477 4.640 -0.001 0.000 0.223 122 D C -0.165 175.956 176.300 -0.297 0.000 1.151 122 D CA 1.560 55.395 54.000 -0.276 0.000 0.827 122 D CB -0.173 40.487 40.800 -0.233 0.000 1.101 122 D HN 0.725 nan 8.370 nan 0.000 0.426 123 H N -0.344 118.675 119.070 -0.085 0.000 2.994 123 H HA 0.535 5.090 4.556 -0.002 0.000 0.276 123 H C -0.039 175.392 175.328 0.172 0.000 1.575 123 H CA -0.415 55.591 56.048 -0.069 0.000 1.583 123 H CB 0.198 29.759 29.762 -0.336 0.000 1.735 123 H HN -0.034 nan 8.280 nan 0.000 0.901 124 D N 0.475 121.103 120.400 0.379 0.000 2.359 124 D HA 0.110 4.749 4.640 -0.001 0.000 0.230 124 D C -0.607 176.001 176.300 0.515 0.000 1.118 124 D CA -0.109 54.109 54.000 0.364 0.000 0.844 124 D CB 0.088 41.008 40.800 0.200 0.000 1.059 124 D HN 0.268 nan 8.370 nan 0.000 0.493 125 Y N 3.691 124.176 120.300 0.307 0.000 2.316 125 Y HA 0.344 4.894 4.550 -0.001 0.000 0.331 125 Y C -1.911 173.984 175.900 -0.007 0.000 1.083 125 Y CA -2.030 56.039 58.100 -0.051 0.000 1.206 125 Y CB 1.117 39.440 38.460 -0.228 0.000 1.195 125 Y HN 0.249 nan 8.280 nan 0.000 0.497 126 P HA 0.263 nan 4.420 nan 0.000 0.283 126 P C -1.234 176.168 177.300 0.170 0.000 1.412 126 P CA -0.333 62.766 63.100 -0.002 0.000 0.912 126 P CB 0.773 32.408 31.700 -0.107 0.000 1.132 127 A N 3.742 126.763 122.820 0.335 0.000 2.541 127 A HA 0.357 4.676 4.320 -0.001 0.000 0.293 127 A C 0.353 178.186 177.584 0.414 0.000 1.307 127 A CA 0.322 52.617 52.037 0.430 0.000 0.978 127 A CB -0.782 18.405 19.000 0.312 0.000 1.111 127 A HN 0.470 nan 8.150 nan 0.000 0.535 128 T N 2.168 116.856 114.554 0.224 0.000 2.823 128 T HA 0.604 4.954 4.350 -0.001 0.000 0.279 128 T C 0.448 174.823 174.700 -0.541 0.000 0.998 128 T CA 0.098 62.149 62.100 -0.082 0.000 0.994 128 T CB 1.636 70.467 68.868 -0.063 0.000 0.960 128 T HN 0.938 nan 8.240 nan 0.000 0.448 129 A N 2.665 124.927 122.820 -0.930 0.000 2.407 129 A HA 0.525 4.845 4.320 -0.001 0.000 0.248 129 A C 0.656 178.011 177.584 -0.381 0.000 1.082 129 A CA -0.511 50.877 52.037 -1.082 0.000 0.785 129 A CB 0.013 18.563 19.000 -0.750 0.000 1.020 129 A HN 0.760 nan 8.150 nan 0.000 0.489 130 S N 0.971 116.529 115.700 -0.236 0.000 2.533 130 S HA 0.132 4.602 4.470 -0.001 0.000 0.282 130 S C 0.739 175.334 174.600 -0.009 0.000 1.304 130 S CA -0.192 57.973 58.200 -0.059 0.000 1.063 130 S CB 0.083 63.274 63.200 -0.015 0.000 0.881 130 S HN 0.668 nan 8.310 nan 0.000 0.493 131 F N 3.433 123.335 119.950 -0.080 0.000 2.126 131 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 131 F C 1.655 177.432 175.800 -0.039 0.000 1.096 131 F CA 1.795 59.759 58.000 -0.060 0.000 1.255 131 F CB -0.342 38.629 39.000 -0.049 0.000 0.997 131 F HN 0.538 nan 8.300 nan 0.000 0.479 132 D N 0.249 120.557 120.400 -0.152 0.000 2.133 132 D HA -0.198 4.441 4.640 -0.001 0.000 0.192 132 D C 2.502 178.678 176.300 -0.207 0.000 1.001 132 D CA 2.036 55.916 54.000 -0.199 0.000 0.844 132 D CB -0.679 40.094 40.800 -0.045 0.000 0.944 132 D HN 0.280 nan 8.370 nan 0.000 0.447 133 V N 0.484 120.320 119.914 -0.130 0.000 2.379 133 V HA -0.174 3.945 4.120 -0.001 0.000 0.245 133 V C 2.645 178.665 176.094 -0.124 0.000 1.044 133 V CA 0.922 63.167 62.300 -0.092 0.000 1.036 133 V CB -0.439 31.362 31.823 -0.036 0.000 0.664 133 V HN 0.057 nan 8.190 nan 0.000 0.453 134 V N -0.956 118.862 119.914 -0.160 0.000 2.343 134 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 134 V C 2.563 178.540 176.094 -0.196 0.000 1.051 134 V CA 2.081 64.294 62.300 -0.144 0.000 1.036 134 V CB -0.987 30.773 31.823 -0.105 0.000 0.654 134 V HN 0.612 nan 8.190 nan 0.000 0.451 135 C N 0.488 119.579 119.300 -0.350 0.000 2.413 135 C HA -0.148 4.312 4.460 -0.001 0.000 0.278 135 C C 3.181 178.062 174.990 -0.181 0.000 1.224 135 C CA 1.032 59.857 59.018 -0.322 0.000 1.732 135 C CB -1.405 26.056 27.740 -0.466 0.000 2.050 135 C HN 0.635 nan 8.230 nan 0.000 0.463 136 A N 0.062 122.785 122.820 -0.160 0.000 1.917 136 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 136 A C 2.061 179.598 177.584 -0.080 0.000 1.182 136 A CA 1.837 53.814 52.037 -0.099 0.000 0.633 136 A CB -0.647 18.305 19.000 -0.080 0.000 0.819 136 A HN 0.655 nan 8.150 nan 0.000 0.448 137 L N -1.103 120.070 121.223 -0.083 0.000 2.240 137 L HA -0.067 4.273 4.340 -0.001 0.000 0.211 137 L C 2.405 179.237 176.870 -0.063 0.000 1.106 137 L CA 0.408 55.206 54.840 -0.070 0.000 0.793 137 L CB -0.224 41.796 42.059 -0.065 0.000 0.927 137 L HN 0.236 nan 8.230 nan 0.000 0.446 138 V N -0.442 119.431 119.914 -0.068 0.000 2.323 138 V HA -0.229 3.891 4.120 -0.001 0.000 0.244 138 V C 2.056 178.123 176.094 -0.046 0.000 1.041 138 V CA 1.689 63.958 62.300 -0.052 0.000 1.025 138 V CB -0.319 31.471 31.823 -0.055 0.000 0.656 138 V HN 0.382 nan 8.190 nan 0.000 0.451 139 D N 0.656 121.023 120.400 -0.056 0.000 2.104 139 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 139 D C 2.202 178.481 176.300 -0.034 0.000 0.994 139 D CA 1.761 55.735 54.000 -0.043 0.000 0.830 139 D CB -0.374 40.397 40.800 -0.049 0.000 0.959 139 D HN 0.420 nan 8.370 nan 0.000 0.452 140 A N 0.756 123.552 122.820 -0.039 0.000 1.972 140 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 140 A C 2.247 179.812 177.584 -0.033 0.000 1.169 140 A CA 2.127 54.144 52.037 -0.034 0.000 0.635 140 A CB -0.507 18.468 19.000 -0.043 0.000 0.810 140 A HN 0.248 nan 8.150 nan 0.000 0.446 141 A N -0.522 122.276 122.820 -0.036 0.000 2.016 141 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 141 A C 2.053 179.625 177.584 -0.021 0.000 1.162 141 A CA 1.377 53.395 52.037 -0.032 0.000 0.662 141 A CB -0.250 18.730 19.000 -0.033 0.000 0.812 141 A HN 0.525 nan 8.150 nan 0.000 0.450 142 K N -0.186 120.203 120.400 -0.018 0.000 1.973 142 K HA -0.141 4.178 4.320 -0.001 0.000 0.212 142 K C 1.912 178.506 176.600 -0.010 0.000 1.047 142 K CA 1.316 57.596 56.287 -0.012 0.000 0.937 142 K CB -0.277 32.217 32.500 -0.011 0.000 0.721 142 K HN 0.360 nan 8.250 nan 0.000 0.440 143 E N 0.902 121.096 120.200 -0.011 0.000 2.149 143 E HA -0.244 4.106 4.350 -0.001 0.000 0.215 143 E C 1.831 178.428 176.600 -0.005 0.000 1.055 143 E CA 1.635 58.030 56.400 -0.007 0.000 0.870 143 E CB -0.268 29.428 29.700 -0.007 0.000 0.764 143 E HN 0.298 nan 8.360 nan 0.000 0.463 144 L N 0.035 121.253 121.223 -0.008 0.000 2.612 144 L HA 0.065 4.405 4.340 -0.001 0.000 0.230 144 L C 0.285 177.152 176.870 -0.006 0.000 1.140 144 L CA -0.079 54.757 54.840 -0.007 0.000 0.896 144 L CB -0.492 41.559 42.059 -0.014 0.000 1.065 144 L HN 0.104 nan 8.230 nan 0.000 0.447 145 N N 0.718 119.414 118.700 -0.005 0.000 2.716 145 N HA -0.206 4.533 4.740 -0.001 0.000 0.250 145 N C -0.609 174.900 175.510 -0.002 0.000 1.033 145 N CA 0.411 53.459 53.050 -0.003 0.000 0.727 145 N CB -0.836 37.652 38.487 0.001 0.000 0.950 145 N HN 0.330 nan 8.380 nan 0.000 0.541 146 I N 0.302 120.868 120.570 -0.007 0.000 2.354 146 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 146 I C -2.006 174.109 176.117 -0.004 0.000 0.989 146 I CA -2.091 59.205 61.300 -0.007 0.000 1.188 146 I CB 1.447 39.437 38.000 -0.017 0.000 1.342 146 I HN -0.134 nan 8.210 nan 0.000 0.457 147 P HA 0.190 nan 4.420 nan 0.000 0.267 147 P C -0.976 176.329 177.300 0.008 0.000 1.209 147 P CA -0.149 62.957 63.100 0.010 0.000 0.763 147 P CB 0.723 32.436 31.700 0.020 0.000 0.816 148 A N 3.241 126.065 122.820 0.006 0.000 2.343 148 A HA 0.557 4.876 4.320 -0.001 0.000 0.308 148 A C -0.404 177.191 177.584 0.018 0.000 1.092 148 A CA -0.714 51.325 52.037 0.004 0.000 0.751 148 A CB 0.784 19.777 19.000 -0.011 0.000 1.203 148 A HN 0.293 nan 8.150 nan 0.000 0.452 149 K N 0.689 121.107 120.400 0.031 0.000 2.174 149 K HA 0.598 4.918 4.320 -0.001 0.000 0.275 149 K C -0.779 175.860 176.600 0.064 0.000 1.015 149 K CA 0.020 56.337 56.287 0.050 0.000 0.933 149 K CB 1.549 34.089 32.500 0.067 0.000 1.025 149 K HN 0.392 nan 8.250 nan 0.000 0.463 150 V N 2.372 122.328 119.914 0.069 0.000 2.531 150 V HA 0.863 4.982 4.120 -0.001 0.000 0.301 150 V C 0.314 176.464 176.094 0.094 0.000 1.034 150 V CA -0.148 62.202 62.300 0.084 0.000 0.865 150 V CB 1.227 33.082 31.823 0.053 0.000 0.995 150 V HN 0.960 nan 8.190 nan 0.000 0.424 151 G N 4.484 113.367 108.800 0.137 0.000 2.398 151 G HA2 0.172 4.131 3.960 -0.001 0.000 0.251 151 G HA3 0.172 4.131 3.960 -0.001 0.000 0.251 151 G C -1.366 173.577 174.900 0.071 0.000 1.277 151 G CA -0.958 44.190 45.100 0.081 0.000 0.927 151 G HN 0.503 nan 8.290 nan 0.000 0.477 152 K N 0.325 120.678 120.400 -0.078 0.000 2.249 152 K HA 0.523 4.843 4.320 -0.001 0.000 0.280 152 K C 0.517 176.971 176.600 -0.243 0.000 1.033 152 K CA 0.316 56.472 56.287 -0.218 0.000 0.946 152 K CB 1.417 33.584 32.500 -0.554 0.000 1.005 152 K HN 0.716 nan 8.250 nan 0.000 0.469 153 G N 1.414 109.882 108.800 -0.554 0.000 2.601 153 G HA2 0.606 4.566 3.960 -0.001 0.000 0.317 153 G HA3 0.606 4.566 3.960 -0.001 0.000 0.317 153 G C -1.628 173.288 174.900 0.027 0.000 1.246 153 G CA -0.458 44.161 45.100 -0.803 0.000 1.012 153 G HN 0.479 nan 8.290 nan 0.000 0.494 154 F N 0.367 120.233 119.950 -0.140 0.000 2.585 154 F HA 0.518 5.044 4.527 -0.001 0.000 0.319 154 F C -0.247 175.507 175.800 -0.077 0.000 1.165 154 F CA -0.831 57.115 58.000 -0.090 0.000 0.949 154 F CB 2.086 40.950 39.000 -0.227 0.000 1.218 154 F HN 0.320 nan 8.300 nan 0.000 0.453 155 S N 4.049 119.368 115.700 -0.635 0.000 2.411 155 S HA 0.308 4.778 4.470 -0.001 0.000 0.294 155 S C -0.009 174.199 174.600 -0.653 0.000 1.115 155 S CA -0.453 57.478 58.200 -0.449 0.000 1.071 155 S CB 1.150 64.155 63.200 -0.326 0.000 0.967 155 S HN 0.702 nan 8.310 nan 0.000 0.488 156 T N 1.428 115.813 114.554 -0.283 0.000 2.909 156 T HA 0.198 4.548 4.350 -0.001 0.000 0.286 156 T C 0.537 175.195 174.700 -0.070 0.000 1.002 156 T CA -0.560 61.466 62.100 -0.123 0.000 1.074 156 T CB 0.756 69.692 68.868 0.113 0.000 0.984 156 T HN 0.440 nan 8.240 nan 0.000 0.495 157 D N 1.649 122.028 120.400 -0.035 0.000 2.323 157 D HA 0.159 4.798 4.640 -0.001 0.000 0.209 157 D C -0.344 175.983 176.300 0.046 0.000 0.973 157 D CA 0.523 54.520 54.000 -0.005 0.000 0.874 157 D CB 0.158 40.953 40.800 -0.008 0.000 0.930 157 D HN 0.145 nan 8.370 nan 0.000 0.521 158 L N 0.900 122.164 121.223 0.068 0.000 2.388 158 L HA 0.215 4.554 4.340 -0.001 0.000 0.267 158 L C 0.506 177.432 176.870 0.093 0.000 0.995 158 L CA -0.691 54.210 54.840 0.103 0.000 0.864 158 L CB 0.728 42.845 42.059 0.097 0.000 1.216 158 L HN -0.105 nan 8.230 nan 0.000 0.430 159 F N 3.733 123.640 119.950 -0.071 0.000 2.069 159 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 159 F C 0.519 176.128 175.800 -0.317 0.000 1.113 159 F CA 1.409 59.270 58.000 -0.232 0.000 1.214 159 F CB 0.084 38.860 39.000 -0.373 0.000 0.978 159 F HN 0.368 nan 8.300 nan 0.000 0.474 160 Y N 1.683 122.128 120.300 0.242 0.000 2.627 160 Y HA 0.159 4.708 4.550 -0.001 0.000 0.347 160 Y C 0.134 176.064 175.900 0.049 0.000 1.099 160 Y CA -0.905 57.258 58.100 0.106 0.000 1.408 160 Y CB -0.690 37.867 38.460 0.161 0.000 1.247 160 Y HN -0.032 nan 8.280 nan 0.000 0.506 161 N N 5.519 124.269 118.700 0.083 0.000 2.411 161 N HA 0.103 4.843 4.740 -0.001 0.000 0.259 161 N C -1.610 173.936 175.510 0.060 0.000 1.103 161 N CA -1.699 51.386 53.050 0.057 0.000 0.954 161 N CB 1.259 39.748 38.487 0.003 0.000 1.085 161 N HN 0.319 nan 8.380 nan 0.000 0.485 162 P HA -0.037 nan 4.420 nan 0.000 0.233 162 P C -0.380 176.935 177.300 0.025 0.000 1.167 162 P CA 0.659 63.787 63.100 0.047 0.000 0.770 162 P CB 0.402 32.130 31.700 0.047 0.000 0.837 163 Q N 0.618 120.427 119.800 0.016 0.000 2.534 163 Q HA 0.089 4.428 4.340 -0.001 0.000 0.223 163 Q C 1.228 177.218 176.000 -0.017 0.000 1.239 163 Q CA -0.010 55.791 55.803 -0.003 0.000 0.936 163 Q CB 0.136 28.867 28.738 -0.012 0.000 1.457 163 Q HN 0.223 nan 8.270 nan 0.000 0.547 164 T N -1.347 113.202 114.554 -0.008 0.000 3.007 164 T HA -0.147 4.203 4.350 -0.001 0.000 0.270 164 T C 0.880 175.567 174.700 -0.022 0.000 1.107 164 T CA 1.158 63.251 62.100 -0.010 0.000 1.118 164 T CB 0.122 68.990 68.868 0.001 0.000 0.889 164 T HN 0.448 nan 8.240 nan 0.000 0.506 165 E N 0.597 120.781 120.200 -0.027 0.000 2.474 165 E HA 0.304 4.653 4.350 -0.001 0.000 0.194 165 E C 1.707 178.273 176.600 -0.057 0.000 1.041 165 E CA -0.108 56.274 56.400 -0.031 0.000 0.874 165 E CB -0.347 29.341 29.700 -0.020 0.000 0.914 165 E HN 0.356 nan 8.360 nan 0.000 0.498 166 L N 1.063 122.235 121.223 -0.086 0.000 2.056 166 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 166 L C 2.144 178.897 176.870 -0.194 0.000 1.078 166 L CA 1.751 56.496 54.840 -0.158 0.000 0.749 166 L CB -0.760 41.182 42.059 -0.195 0.000 0.901 166 L HN 0.145 nan 8.230 nan 0.000 0.433 167 A N -1.029 121.703 122.820 -0.147 0.000 1.884 167 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 167 A C 2.245 179.776 177.584 -0.089 0.000 1.197 167 A CA 2.030 53.990 52.037 -0.128 0.000 0.637 167 A CB -0.765 18.193 19.000 -0.070 0.000 0.827 167 A HN 0.575 nan 8.150 nan 0.000 0.450 168 Q N -0.692 119.076 119.800 -0.053 0.000 2.124 168 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 168 Q C 2.167 178.147 176.000 -0.033 0.000 0.977 168 Q CA 1.003 56.788 55.803 -0.031 0.000 0.850 168 Q CB -0.486 28.241 28.738 -0.019 0.000 0.901 168 Q HN 0.719 nan 8.270 nan 0.000 0.429 169 L N -0.113 121.086 121.223 -0.041 0.000 2.012 169 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 169 L C 2.303 179.224 176.870 0.085 0.000 1.073 169 L CA 1.295 56.150 54.840 0.026 0.000 0.748 169 L CB -0.285 41.762 42.059 -0.020 0.000 0.891 169 L HN 0.328 nan 8.230 nan 0.000 0.431 170 M N -0.953 118.588 119.600 -0.099 0.000 2.213 170 M HA -0.239 4.240 4.480 -0.001 0.000 0.263 170 M C 1.799 178.191 176.300 0.153 0.000 1.062 170 M CA 1.678 56.916 55.300 -0.102 0.000 1.105 170 M CB -0.570 31.757 32.600 -0.454 0.000 1.385 170 M HN 0.292 nan 8.290 nan 0.000 0.417 171 N N 0.870 119.588 118.700 0.031 0.000 2.171 171 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 171 N C 1.550 176.954 175.510 -0.177 0.000 1.021 171 N CA 1.163 54.207 53.050 -0.010 0.000 0.854 171 N CB -0.039 38.446 38.487 -0.003 0.000 0.994 171 N HN 0.154 nan 8.380 nan 0.000 0.426 172 K N -1.001 119.300 120.400 -0.165 0.000 2.211 172 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 172 K C 0.311 176.554 176.600 -0.595 0.000 1.047 172 K CA 0.990 57.056 56.287 -0.368 0.000 0.935 172 K CB -0.119 32.195 32.500 -0.310 0.000 0.728 172 K HN 0.257 nan 8.250 nan 0.000 0.452 173 F N 0.020 119.899 119.950 -0.119 0.000 2.641 173 F HA 0.148 4.674 4.527 -0.001 0.000 0.302 173 F C -0.129 175.665 175.800 -0.010 0.000 1.098 173 F CA -0.227 57.764 58.000 -0.014 0.000 1.318 173 F CB 0.196 39.310 39.000 0.190 0.000 1.035 173 F HN 0.082 nan 8.300 nan 0.000 0.551 174 H N -1.039 118.144 119.070 0.188 0.000 2.692 174 H HA -0.210 4.345 4.556 -0.001 0.000 0.316 174 H C -0.189 175.174 175.328 0.058 0.000 1.176 174 H CA 0.159 56.268 56.048 0.102 0.000 1.142 174 H CB -2.305 27.477 29.762 0.033 0.000 1.475 174 H HN 0.166 nan 8.280 nan 0.000 0.423 175 F N 0.516 120.532 119.950 0.111 0.000 2.484 175 F HA -0.029 4.497 4.527 -0.001 0.000 0.360 175 F C 1.697 177.536 175.800 0.065 0.000 1.101 175 F CA -0.450 57.588 58.000 0.064 0.000 1.251 175 F CB 0.584 39.587 39.000 0.004 0.000 1.132 175 F HN 0.008 nan 8.300 nan 0.000 0.570 176 L N 2.550 123.898 121.223 0.209 0.000 2.049 176 L HA 0.213 4.553 4.340 -0.001 0.000 0.203 176 L C 0.977 177.950 176.870 0.171 0.000 1.074 176 L CA 1.045 55.997 54.840 0.186 0.000 0.749 176 L CB -1.497 40.693 42.059 0.217 0.000 0.907 176 L HN 0.643 nan 8.230 nan 0.000 0.439 177 A N -1.543 121.418 122.820 0.235 0.000 2.606 177 A HA 0.594 4.913 4.320 -0.001 0.000 0.293 177 A C -1.421 176.299 177.584 0.228 0.000 1.082 177 A CA -0.396 51.770 52.037 0.215 0.000 0.685 177 A CB 1.689 20.868 19.000 0.298 0.000 1.284 177 A HN -0.177 nan 8.150 nan 0.000 0.408 178 V N 1.572 121.584 119.914 0.164 0.000 2.398 178 V HA 0.686 4.805 4.120 -0.001 0.000 0.286 178 V C -0.144 176.054 176.094 0.174 0.000 1.026 178 V CA 0.074 62.480 62.300 0.176 0.000 0.868 178 V CB 0.981 32.876 31.823 0.120 0.000 0.982 178 V HN 1.181 nan 8.190 nan 0.000 0.443 179 E N 5.989 126.303 120.200 0.190 0.000 2.698 179 E HA 0.617 4.966 4.350 -0.001 0.000 0.185 179 E C -0.387 176.256 176.600 0.071 0.000 0.702 179 E CA -0.700 55.794 56.400 0.157 0.000 1.104 179 E CB 1.119 30.951 29.700 0.221 0.000 1.831 179 E HN 0.452 nan 8.360 nan 0.000 0.370 180 M N -0.614 119.014 119.600 0.048 0.000 3.340 180 M HA 0.319 4.798 4.480 -0.001 0.000 0.471 180 M C -0.616 175.644 176.300 -0.065 0.000 1.550 180 M CA 0.242 55.534 55.300 -0.014 0.000 0.754 180 M CB 0.879 33.501 32.600 0.037 0.000 1.485 180 M HN 0.460 nan 8.290 nan 0.000 0.530 181 E N -1.366 118.774 120.200 -0.099 0.000 2.701 181 E HA 0.212 4.562 4.350 -0.001 0.000 0.201 181 E C 1.514 177.943 176.600 -0.286 0.000 0.961 181 E CA 0.277 56.560 56.400 -0.195 0.000 1.659 181 E CB 0.394 29.943 29.700 -0.251 0.000 1.970 181 E HN 0.069 nan 8.360 nan 0.000 1.021 182 S N 0.958 116.488 115.700 -0.283 0.000 2.382 182 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 182 S C 2.043 176.157 174.600 -0.809 0.000 1.027 182 S CA 1.155 58.976 58.200 -0.632 0.000 0.991 182 S CB -0.244 62.709 63.200 -0.410 0.000 0.823 182 S HN 0.389 nan 8.310 nan 0.000 0.469 183 A N 1.158 123.730 122.820 -0.413 0.000 2.019 183 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 183 A C 2.207 179.651 177.584 -0.234 0.000 1.164 183 A CA 1.679 53.559 52.037 -0.263 0.000 0.644 183 A CB -1.057 17.812 19.000 -0.218 0.000 0.805 183 A HN 0.528 nan 8.150 nan 0.000 0.449 184 G N -0.770 107.877 108.800 -0.256 0.000 2.426 184 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.214 184 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.214 184 G C 1.530 176.325 174.900 -0.175 0.000 1.156 184 G CA 0.657 45.641 45.100 -0.193 0.000 0.802 184 G HN 0.385 nan 8.290 nan 0.000 0.534 185 L N -0.283 120.784 121.223 -0.259 0.000 1.976 185 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 185 L C 2.821 179.722 176.870 0.052 0.000 1.071 185 L CA 1.582 56.337 54.840 -0.142 0.000 0.746 185 L CB -0.427 41.475 42.059 -0.261 0.000 0.890 185 L HN 0.303 nan 8.230 nan 0.000 0.432 186 F N 0.160 120.136 119.950 0.042 0.000 2.091 186 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 186 F C -0.143 175.665 175.800 0.014 0.000 1.103 186 F CA 0.757 58.789 58.000 0.055 0.000 1.228 186 F CB -1.913 37.136 39.000 0.081 0.000 0.984 186 F HN 0.247 nan 8.300 nan 0.000 0.477 187 P HA -0.128 nan 4.420 nan 0.000 0.220 187 P C 1.428 178.672 177.300 -0.093 0.000 1.148 187 P CA 1.370 64.370 63.100 -0.167 0.000 0.803 187 P CB -0.101 31.213 31.700 -0.643 0.000 0.782 188 I N -0.414 120.154 120.570 -0.004 0.000 2.202 188 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 188 I C 2.405 178.535 176.117 0.021 0.000 1.091 188 I CA 1.345 62.700 61.300 0.091 0.000 1.368 188 I CB -0.940 37.175 38.000 0.191 0.000 1.058 188 I HN -0.097 nan 8.210 nan 0.000 0.410 189 A N 0.737 123.512 122.820 -0.074 0.000 1.903 189 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 189 A C 2.009 179.477 177.584 -0.194 0.000 1.191 189 A CA 2.409 54.215 52.037 -0.386 0.000 0.638 189 A CB -0.790 18.172 19.000 -0.063 0.000 0.823 189 A HN 0.395 nan 8.150 nan 0.000 0.451 190 D N -0.511 119.863 120.400 -0.043 0.000 2.097 190 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 190 D C 1.873 178.136 176.300 -0.061 0.000 0.989 190 D CA 1.514 55.507 54.000 -0.013 0.000 0.827 190 D CB -0.547 40.306 40.800 0.090 0.000 0.966 190 D HN 0.349 nan 8.370 nan 0.000 0.456 191 L N 0.166 121.335 121.223 -0.090 0.000 2.081 191 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 191 L C 1.311 177.958 176.870 -0.371 0.000 1.080 191 L CA 1.676 56.392 54.840 -0.207 0.000 0.754 191 L CB -0.821 41.107 42.059 -0.219 0.000 0.893 191 L HN 0.059 nan 8.230 nan 0.000 0.433 192 Y N -0.036 120.165 120.300 -0.164 0.000 2.532 192 Y HA 0.408 4.957 4.550 -0.001 0.000 0.283 192 Y C 1.706 177.519 175.900 -0.145 0.000 1.181 192 Y CA 0.047 58.052 58.100 -0.158 0.000 1.256 192 Y CB -0.387 37.952 38.460 -0.203 0.000 1.112 192 Y HN 0.262 nan 8.280 nan 0.000 0.521 193 G N 0.613 109.384 108.800 -0.048 0.000 2.361 193 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.294 193 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.294 193 G C 0.388 175.272 174.900 -0.027 0.000 1.004 193 G CA 0.418 45.502 45.100 -0.028 0.000 0.870 193 G HN 0.638 nan 8.290 nan 0.000 0.510 194 A N -0.886 121.871 122.820 -0.105 0.000 2.468 194 A HA 0.992 5.311 4.320 -0.001 0.000 0.277 194 A C 0.436 177.981 177.584 -0.064 0.000 1.203 194 A CA -0.727 51.250 52.037 -0.100 0.000 0.932 194 A CB 1.054 19.902 19.000 -0.253 0.000 1.438 194 A HN 0.509 nan 8.150 nan 0.000 0.468 195 R N -1.086 119.444 120.500 0.049 0.000 2.670 195 R HA 0.706 5.046 4.340 -0.001 0.000 0.289 195 R C -0.706 175.709 176.300 0.192 0.000 0.965 195 R CA -0.362 55.790 56.100 0.087 0.000 0.899 195 R CB 2.169 32.516 30.300 0.078 0.000 1.173 195 R HN 0.903 nan 8.270 nan 0.000 0.456 196 A N 0.911 123.840 122.820 0.181 0.000 2.532 196 A HA 0.961 5.281 4.320 -0.001 0.000 0.290 196 A C -0.819 176.875 177.584 0.184 0.000 1.143 196 A CA -0.572 51.633 52.037 0.280 0.000 0.728 196 A CB 2.303 21.587 19.000 0.473 0.000 1.317 196 A HN 0.785 nan 8.150 nan 0.000 0.414 197 G N -1.879 107.091 108.800 0.284 0.000 2.600 197 G HA2 0.589 4.548 3.960 -0.001 0.000 0.293 197 G HA3 0.589 4.548 3.960 -0.001 0.000 0.293 197 G C -1.596 173.511 174.900 0.344 0.000 1.408 197 G CA 0.239 45.471 45.100 0.220 0.000 0.782 197 G HN 1.936 nan 8.290 nan 0.000 0.482 198 C N -0.108 119.349 119.300 0.262 0.000 3.006 198 C HA 0.804 5.264 4.460 -0.001 0.000 0.359 198 C C -1.348 173.603 174.990 -0.066 0.000 1.103 198 C CA -0.539 58.576 59.018 0.162 0.000 1.286 198 C CB 0.258 28.203 27.740 0.342 0.000 1.694 198 C HN 1.008 nan 8.230 nan 0.000 0.511 199 I N 5.114 125.589 120.570 -0.158 0.000 2.656 199 I HA 0.751 4.921 4.170 -0.001 0.000 0.292 199 I C -0.732 175.243 176.117 -0.238 0.000 1.144 199 I CA 0.086 61.250 61.300 -0.227 0.000 1.038 199 I CB 1.523 39.443 38.000 -0.133 0.000 1.244 199 I HN 0.816 nan 8.210 nan 0.000 0.420 200 C N 3.794 122.924 119.300 -0.283 0.000 2.779 200 C HA 0.716 5.176 4.460 -0.001 0.000 0.314 200 C C -0.002 174.937 174.990 -0.086 0.000 1.231 200 C CA -0.359 58.551 59.018 -0.180 0.000 1.652 200 C CB 2.129 29.729 27.740 -0.234 0.000 2.198 200 C HN 0.757 nan 8.230 nan 0.000 0.483 201 T N 1.068 115.611 114.554 -0.019 0.000 2.824 201 T HA 0.545 4.894 4.350 -0.001 0.000 0.280 201 T C -0.815 173.906 174.700 0.035 0.000 0.995 201 T CA -0.230 61.883 62.100 0.022 0.000 1.009 201 T CB 0.671 69.580 68.868 0.068 0.000 0.955 201 T HN 0.460 nan 8.240 nan 0.000 0.452 202 V N 5.783 125.723 119.914 0.043 0.000 2.427 202 V HA 0.210 4.330 4.120 -0.001 0.000 0.268 202 V C 1.487 177.616 176.094 0.058 0.000 1.046 202 V CA 0.237 62.565 62.300 0.046 0.000 0.970 202 V CB 0.802 32.652 31.823 0.045 0.000 1.001 202 V HN 1.099 nan 8.190 nan 0.000 0.476 203 S N 2.406 118.140 115.700 0.056 0.000 2.483 203 S HA 0.113 4.582 4.470 -0.001 0.000 0.221 203 S C 0.396 175.037 174.600 0.068 0.000 1.030 203 S CA 0.198 58.436 58.200 0.063 0.000 0.925 203 S CB 0.093 63.332 63.200 0.066 0.000 0.795 203 S HN 0.876 nan 8.310 nan 0.000 0.511 204 D N -0.960 119.474 120.400 0.057 0.000 2.665 204 D HA 0.206 4.846 4.640 -0.001 0.000 0.287 204 D C -1.688 174.632 176.300 0.033 0.000 1.266 204 D CA -0.549 53.489 54.000 0.063 0.000 0.830 204 D CB 0.753 41.593 40.800 0.067 0.000 1.356 204 D HN 0.122 nan 8.370 nan 0.000 0.437 205 H N 0.791 119.831 119.070 -0.049 0.000 2.529 205 H HA 0.224 4.780 4.556 -0.001 0.000 0.348 205 H C 0.492 175.758 175.328 -0.103 0.000 1.079 205 H CA -0.618 55.352 56.048 -0.130 0.000 1.198 205 H CB 1.937 31.522 29.762 -0.295 0.000 1.521 205 H HN 0.484 nan 8.280 nan 0.000 0.514 206 I N 3.935 124.484 120.570 -0.034 0.000 3.226 206 I HA -0.016 4.154 4.170 -0.001 0.000 0.277 206 I C 0.536 176.718 176.117 0.109 0.000 1.243 206 I CA 0.718 62.021 61.300 0.006 0.000 1.459 206 I CB -0.323 37.618 38.000 -0.098 0.000 1.093 206 I HN 0.487 nan 8.210 nan 0.000 0.453 207 L N 0.783 122.175 121.223 0.283 0.000 2.262 207 L HA 0.034 4.374 4.340 -0.001 0.000 0.197 207 L C 0.987 177.951 176.870 0.156 0.000 1.073 207 L CA 0.501 55.462 54.840 0.202 0.000 0.800 207 L CB -0.194 42.006 42.059 0.234 0.000 0.987 207 L HN 0.450 nan 8.230 nan 0.000 0.470 208 H N -1.551 117.493 119.070 -0.044 0.000 2.375 208 H HA 0.311 4.866 4.556 -0.001 0.000 0.230 208 H C 0.329 175.552 175.328 -0.175 0.000 1.511 208 H CA -0.788 55.181 56.048 -0.131 0.000 1.215 208 H CB -0.944 28.677 29.762 -0.236 0.000 1.580 208 H HN 0.344 nan 8.280 nan 0.000 0.537 217 R N 1.747 122.272 120.500 0.041 0.000 3.862 217 R HA -0.379 3.960 4.340 -0.001 0.000 0.335 217 R C 1.345 177.708 176.300 0.106 0.000 0.387 217 R CA 2.789 58.910 56.100 0.035 0.000 1.138 217 R CB -1.515 28.761 30.300 -0.041 0.000 0.907 217 R HN 0.706 nan 8.270 nan 0.000 0.580 218 Q N -0.027 119.825 119.800 0.087 0.000 1.554 218 Q HA -0.190 4.149 4.340 -0.001 0.000 0.499 218 Q C 1.657 177.784 176.000 0.211 0.000 1.014 218 Q CA 2.179 58.087 55.803 0.175 0.000 0.872 218 Q CB -1.107 27.696 28.738 0.107 0.000 0.949 218 Q HN 0.575 nan 8.270 nan 0.000 0.377 219 N N -0.472 118.306 118.700 0.129 0.000 2.247 219 N HA -0.157 4.582 4.740 -0.001 0.000 0.189 219 N C 1.663 177.226 175.510 0.088 0.000 1.009 219 N CA 1.463 54.573 53.050 0.100 0.000 0.872 219 N CB -0.189 38.337 38.487 0.065 0.000 0.980 219 N HN 0.216 nan 8.380 nan 0.000 0.436 220 S N -0.816 114.945 115.700 0.103 0.000 2.425 220 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 220 S C 1.656 176.312 174.600 0.093 0.000 1.024 220 S CA 0.110 58.359 58.200 0.080 0.000 0.951 220 S CB -0.269 62.979 63.200 0.080 0.000 0.796 220 S HN 0.439 nan 8.310 nan 0.000 0.498 221 F N 2.172 122.127 119.950 0.008 0.000 2.171 221 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 221 F C 2.186 177.987 175.800 0.003 0.000 1.090 221 F CA 1.679 59.679 58.000 0.001 0.000 1.293 221 F CB -0.419 38.589 39.000 0.014 0.000 1.013 221 F HN 0.229 nan 8.300 nan 0.000 0.486 222 Q N 0.573 120.292 119.800 -0.134 0.000 2.050 222 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 222 Q C 1.932 177.806 176.000 -0.210 0.000 0.980 222 Q CA 2.223 57.919 55.803 -0.179 0.000 0.840 222 Q CB -0.506 28.263 28.738 0.053 0.000 0.898 222 Q HN 0.611 nan 8.270 nan 0.000 0.424 223 N N 0.012 118.643 118.700 -0.114 0.000 2.104 223 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 223 N C 1.786 177.198 175.510 -0.164 0.000 1.024 223 N CA 1.014 54.003 53.050 -0.102 0.000 0.853 223 N CB -0.083 38.377 38.487 -0.045 0.000 1.008 223 N HN 0.208 nan 8.380 nan 0.000 0.424 224 M N 0.201 119.682 119.600 -0.198 0.000 2.099 224 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 224 M C 1.651 177.746 176.300 -0.341 0.000 1.067 224 M CA 1.367 56.536 55.300 -0.219 0.000 1.124 224 M CB -0.057 32.442 32.600 -0.167 0.000 1.353 224 M HN 0.186 nan 8.290 nan 0.000 0.410 225 M N 0.526 119.791 119.600 -0.559 0.000 2.080 225 M HA -0.205 4.275 4.480 -0.001 0.000 0.260 225 M C 1.912 177.820 176.300 -0.652 0.000 1.068 225 M CA 1.780 56.631 55.300 -0.748 0.000 1.109 225 M CB -1.355 30.506 32.600 -1.232 0.000 1.342 225 M HN 0.208 nan 8.290 nan 0.000 0.405 226 K N 0.025 120.131 120.400 -0.489 0.000 2.032 226 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 226 K C 2.006 178.471 176.600 -0.226 0.000 1.048 226 K CA 1.443 57.549 56.287 -0.302 0.000 0.927 226 K CB -0.445 31.973 32.500 -0.138 0.000 0.712 226 K HN 0.302 nan 8.250 nan 0.000 0.441 227 I N 1.124 121.577 120.570 -0.195 0.000 2.163 227 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 227 I C 2.616 178.642 176.117 -0.152 0.000 1.085 227 I CA 1.303 62.520 61.300 -0.139 0.000 1.347 227 I CB -0.487 37.444 38.000 -0.115 0.000 1.044 227 I HN 0.170 nan 8.210 nan 0.000 0.408 228 A N 0.988 123.687 122.820 -0.202 0.000 1.877 228 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 228 A C 2.307 179.776 177.584 -0.192 0.000 1.186 228 A CA 1.492 53.420 52.037 -0.182 0.000 0.620 228 A CB -0.959 17.919 19.000 -0.202 0.000 0.822 228 A HN 0.362 nan 8.150 nan 0.000 0.443 229 L N -0.597 120.441 121.223 -0.309 0.000 2.042 229 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 229 L C 2.715 179.518 176.870 -0.113 0.000 1.076 229 L CA 1.463 56.085 54.840 -0.364 0.000 0.749 229 L CB -0.527 41.008 42.059 -0.873 0.000 0.893 229 L HN 0.321 nan 8.230 nan 0.000 0.432 230 E N 0.084 120.245 120.200 -0.065 0.000 2.077 230 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 230 E C 2.313 178.913 176.600 0.000 0.000 0.989 230 E CA 1.449 57.864 56.400 0.026 0.000 0.800 230 E CB -0.326 29.378 29.700 0.006 0.000 0.746 230 E HN 0.483 nan 8.360 nan 0.000 0.452 231 A N 1.500 124.296 122.820 -0.040 0.000 1.883 231 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 231 A C 2.454 180.027 177.584 -0.019 0.000 1.186 231 A CA 2.400 54.414 52.037 -0.038 0.000 0.624 231 A CB -0.735 18.232 19.000 -0.056 0.000 0.822 231 A HN 0.281 nan 8.150 nan 0.000 0.444 232 A N 0.011 122.818 122.820 -0.021 0.000 1.948 232 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 232 A C 1.998 179.602 177.584 0.033 0.000 1.177 232 A CA 1.751 53.789 52.037 0.003 0.000 0.636 232 A CB -0.564 18.430 19.000 -0.010 0.000 0.815 232 A HN 0.432 nan 8.150 nan 0.000 0.449 233 I N 0.046 120.649 120.570 0.055 0.000 2.127 233 I HA -0.231 3.938 4.170 -0.001 0.000 0.241 233 I C 1.891 178.026 176.117 0.031 0.000 1.075 233 I CA 1.635 62.972 61.300 0.061 0.000 1.334 233 I CB -1.332 36.714 38.000 0.076 0.000 1.040 233 I HN 0.342 nan 8.210 nan 0.000 0.405 234 K N 0.468 120.878 120.400 0.017 0.000 2.633 234 K HA 0.007 4.327 4.320 -0.001 0.000 0.193 234 K C 0.284 176.885 176.600 0.003 0.000 1.033 234 K CA 0.329 56.618 56.287 0.003 0.000 0.980 234 K CB -0.159 32.334 32.500 -0.012 0.000 0.800 234 K HN 0.265 nan 8.250 nan 0.000 0.493 235 L N 0.000 121.231 121.223 0.013 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.850 54.840 0.017 0.000 0.813 235 L CB 0.000 42.069 42.059 0.017 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502