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 1hcj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.032 0.000 1.064 4 G N 2.961 111.760 108.800 -0.001 0.000 2.469 4 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 4 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 4 G C 1.174 176.167 174.900 0.156 0.000 1.136 4 G CA 1.806 46.943 45.100 0.062 0.000 0.759 4 G HN 0.644 nan 8.290 nan 0.000 0.562 5 E N 0.701 120.952 120.200 0.085 0.000 2.265 5 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 5 E C 1.860 178.559 176.600 0.165 0.000 0.996 5 E CA 1.086 57.562 56.400 0.127 0.000 0.832 5 E CB -0.411 29.291 29.700 0.003 0.000 0.756 5 E HN 0.583 nan 8.360 nan 0.000 0.491 6 E N 0.991 121.236 120.200 0.075 0.000 2.209 6 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 6 E C 1.964 178.567 176.600 0.006 0.000 0.993 6 E CA 0.921 57.339 56.400 0.031 0.000 0.819 6 E CB -0.162 29.528 29.700 -0.016 0.000 0.745 6 E HN 0.419 nan 8.360 nan 0.000 0.477 7 L N -0.522 120.688 121.223 -0.021 0.000 2.552 7 L HA 0.008 4.348 4.340 -0.001 0.000 0.227 7 L C 1.012 177.674 176.870 -0.346 0.000 1.146 7 L CA 0.366 55.046 54.840 -0.267 0.000 0.858 7 L CB 0.075 41.784 42.059 -0.584 0.000 0.969 7 L HN 0.068 nan 8.230 nan 0.000 0.451 8 F N -1.297 118.686 119.950 0.055 0.000 2.654 8 F HA 0.059 4.585 4.527 -0.001 0.000 0.303 8 F C 2.163 178.017 175.800 0.091 0.000 1.099 8 F CA 0.065 58.126 58.000 0.102 0.000 1.270 8 F CB -0.078 38.943 39.000 0.035 0.000 1.024 8 F HN -0.010 nan 8.300 nan 0.000 0.548 9 T N -2.672 111.984 114.554 0.171 0.000 3.072 9 T HA 0.233 4.582 4.350 -0.001 0.000 0.266 9 T C 1.173 175.947 174.700 0.124 0.000 1.127 9 T CA 0.744 62.918 62.100 0.124 0.000 1.107 9 T CB -0.174 68.736 68.868 0.070 0.000 0.910 9 T HN 0.203 nan 8.240 nan 0.000 0.513 10 G N 0.329 109.207 108.800 0.130 0.000 3.209 10 G HA2 0.564 4.524 3.960 -0.001 0.000 0.236 10 G HA3 0.564 4.524 3.960 -0.001 0.000 0.236 10 G C -1.173 173.829 174.900 0.170 0.000 1.329 10 G CA -0.783 44.396 45.100 0.131 0.000 1.015 10 G HN 0.183 nan 8.290 nan 0.000 0.571 11 V N 0.458 120.452 119.914 0.133 0.000 2.455 11 V HA 0.320 4.440 4.120 -0.001 0.000 0.273 11 V C -0.075 176.086 176.094 0.111 0.000 1.045 11 V CA -0.233 62.139 62.300 0.119 0.000 0.976 11 V CB 1.000 32.861 31.823 0.063 0.000 0.993 11 V HN 0.367 nan 8.190 nan 0.000 0.475 12 V N 8.389 128.399 119.914 0.159 0.000 2.384 12 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 12 V C -2.256 173.883 176.094 0.076 0.000 1.020 12 V CA -2.110 60.294 62.300 0.173 0.000 0.850 12 V CB 1.688 33.722 31.823 0.351 0.000 0.987 12 V HN 0.738 nan 8.190 nan 0.000 0.436 13 P HA 0.293 nan 4.420 nan 0.000 0.268 13 P C -0.678 176.606 177.300 -0.026 0.000 1.205 13 P CA 0.204 63.292 63.100 -0.019 0.000 0.771 13 P CB 0.541 32.236 31.700 -0.009 0.000 0.858 14 I N 2.929 123.450 120.570 -0.081 0.000 2.509 14 I HA 0.403 4.572 4.170 -0.001 0.000 0.293 14 I C -0.346 175.725 176.117 -0.076 0.000 1.020 14 I CA -0.863 60.394 61.300 -0.073 0.000 1.088 14 I CB 1.701 39.619 38.000 -0.137 0.000 1.267 14 I HN 0.068 nan 8.210 nan 0.000 0.430 15 L N 6.238 127.436 121.223 -0.043 0.000 2.386 15 L HA 0.626 4.965 4.340 -0.001 0.000 0.271 15 L C -0.774 176.105 176.870 0.014 0.000 0.993 15 L CA -0.742 54.077 54.840 -0.036 0.000 0.819 15 L CB 2.310 44.355 42.059 -0.023 0.000 1.294 15 L HN 0.273 nan 8.230 nan 0.000 0.414 16 V N 3.193 123.125 119.914 0.030 0.000 2.555 16 V HA 0.579 4.698 4.120 -0.001 0.000 0.302 16 V C -0.523 175.647 176.094 0.127 0.000 1.038 16 V CA -0.751 61.629 62.300 0.133 0.000 0.887 16 V CB 2.364 34.356 31.823 0.281 0.000 0.991 16 V HN 0.625 nan 8.190 nan 0.000 0.434 17 E N 4.162 124.449 120.200 0.145 0.000 2.263 17 E HA 0.517 4.866 4.350 -0.001 0.000 0.268 17 E C -1.697 174.995 176.600 0.154 0.000 0.884 17 E CA -0.604 55.872 56.400 0.126 0.000 0.766 17 E CB 2.665 32.410 29.700 0.075 0.000 1.196 17 E HN 0.422 nan 8.360 nan 0.000 0.416 18 L N 2.739 124.065 121.223 0.172 0.000 2.385 18 L HA 0.570 4.910 4.340 -0.001 0.000 0.273 18 L C -1.233 175.641 176.870 0.007 0.000 0.990 18 L CA -0.409 54.509 54.840 0.130 0.000 0.821 18 L CB 1.789 44.022 42.059 0.291 0.000 1.279 18 L HN 0.322 nan 8.230 nan 0.000 0.412 19 D N 3.975 124.323 120.400 -0.086 0.000 2.303 19 D HA 0.656 5.295 4.640 -0.001 0.000 0.236 19 D C -0.043 176.026 176.300 -0.385 0.000 1.068 19 D CA 0.039 53.921 54.000 -0.198 0.000 0.830 19 D CB 2.262 42.989 40.800 -0.123 0.000 1.109 19 D HN 0.827 nan 8.370 nan 0.000 0.496 20 G N 0.765 109.096 108.800 -0.781 0.000 2.498 20 G HA2 0.483 4.442 3.960 -0.001 0.000 0.312 20 G HA3 0.483 4.442 3.960 -0.001 0.000 0.312 20 G C -1.315 173.077 174.900 -0.847 0.000 1.230 20 G CA -0.458 43.965 45.100 -1.129 0.000 0.968 20 G HN 0.291 nan 8.290 nan 0.000 0.481 21 D N 0.298 120.463 120.400 -0.391 0.000 2.470 21 D HA 0.332 4.971 4.640 -0.001 0.000 0.233 21 D C -1.296 175.058 176.300 0.089 0.000 1.372 21 D CA -0.253 53.706 54.000 -0.068 0.000 0.994 21 D CB 1.765 42.530 40.800 -0.059 0.000 1.377 21 D HN 0.181 nan 8.370 nan 0.000 0.586 22 V N 5.237 125.295 119.914 0.241 0.000 2.350 22 V HA 0.413 4.532 4.120 -0.001 0.000 0.285 22 V C 1.002 177.245 176.094 0.248 0.000 1.014 22 V CA -0.741 61.685 62.300 0.211 0.000 0.831 22 V CB 0.999 32.861 31.823 0.066 0.000 1.000 22 V HN 0.802 nan 8.190 nan 0.000 0.433 23 N N 3.910 122.744 118.700 0.224 0.000 2.725 23 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 23 N C 1.164 176.663 175.510 -0.019 0.000 1.103 23 N CA 0.693 53.836 53.050 0.155 0.000 0.707 23 N CB -0.595 38.031 38.487 0.232 0.000 1.043 23 N HN 1.336 nan 8.380 nan 0.000 0.553 24 G N -0.830 107.965 108.800 -0.008 0.000 2.217 24 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 24 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 24 G C -0.161 174.678 174.900 -0.103 0.000 0.990 24 G CA 0.463 45.510 45.100 -0.088 0.000 0.627 24 G HN 0.685 nan 8.290 nan 0.000 0.522 25 H N 1.986 121.097 119.070 0.069 0.000 2.934 25 H HA 0.477 5.033 4.556 -0.001 0.000 0.273 25 H C 0.663 176.095 175.328 0.174 0.000 1.121 25 H CA 0.141 56.242 56.048 0.088 0.000 1.451 25 H CB 0.597 30.389 29.762 0.050 0.000 1.469 25 H HN 0.210 nan 8.280 nan 0.000 0.476 26 K N 3.907 124.437 120.400 0.216 0.000 2.144 26 K HA 0.366 4.685 4.320 -0.001 0.000 0.270 26 K C -0.735 176.028 176.600 0.272 0.000 1.005 26 K CA -0.469 55.906 56.287 0.146 0.000 0.932 26 K CB 1.103 33.626 32.500 0.039 0.000 1.021 26 K HN 0.483 nan 8.250 nan 0.000 0.462 27 F N -2.591 117.355 119.950 -0.007 0.000 2.719 27 F HA 0.483 5.009 4.527 -0.001 0.000 0.309 27 F C -1.222 174.580 175.800 0.003 0.000 1.138 27 F CA -0.995 56.998 58.000 -0.010 0.000 0.943 27 F CB 1.255 40.226 39.000 -0.049 0.000 1.304 27 F HN 0.246 nan 8.300 nan 0.000 0.445 28 S N 1.145 116.948 115.700 0.172 0.000 2.541 28 S HA 0.810 5.279 4.470 -0.001 0.000 0.280 28 S C -1.321 173.412 174.600 0.222 0.000 1.112 28 S CA -0.676 57.578 58.200 0.091 0.000 0.925 28 S CB 1.929 65.162 63.200 0.056 0.000 1.067 28 S HN 1.405 nan 8.310 nan 0.000 0.479 29 V N 0.964 121.018 119.914 0.235 0.000 2.841 29 V HA 0.899 5.018 4.120 -0.001 0.000 0.310 29 V C -0.923 175.300 176.094 0.215 0.000 1.090 29 V CA -0.189 62.288 62.300 0.295 0.000 0.930 29 V CB 2.139 34.224 31.823 0.437 0.000 1.014 29 V HN 0.802 nan 8.190 nan 0.000 0.425 30 S N 2.964 118.769 115.700 0.175 0.000 2.532 30 S HA 0.965 5.434 4.470 -0.001 0.000 0.301 30 S C -0.032 174.600 174.600 0.053 0.000 1.083 30 S CA -0.067 58.193 58.200 0.101 0.000 1.025 30 S CB 1.714 64.947 63.200 0.054 0.000 1.056 30 S HN 1.508 nan 8.310 nan 0.000 0.494 31 G N 0.900 109.677 108.800 -0.038 0.000 2.619 31 G HA2 0.754 4.713 3.960 -0.001 0.000 0.296 31 G HA3 0.754 4.713 3.960 -0.001 0.000 0.296 31 G C -1.735 172.986 174.900 -0.299 0.000 1.334 31 G CA -0.845 44.051 45.100 -0.341 0.000 0.934 31 G HN 0.705 nan 8.290 nan 0.000 0.476 32 E N -0.635 119.322 120.200 -0.405 0.000 2.407 32 E HA 0.785 5.135 4.350 -0.001 0.000 0.279 32 E C -0.083 176.335 176.600 -0.302 0.000 1.012 32 E CA -0.686 55.553 56.400 -0.268 0.000 0.800 32 E CB 1.909 31.501 29.700 -0.179 0.000 1.276 32 E HN 1.445 nan 8.360 nan 0.000 0.452 33 G N 0.867 109.527 108.800 -0.233 0.000 2.512 33 G HA2 0.381 4.340 3.960 -0.001 0.000 0.181 33 G HA3 0.381 4.340 3.960 -0.001 0.000 0.181 33 G C -1.644 173.134 174.900 -0.202 0.000 1.173 33 G CA -0.082 44.883 45.100 -0.225 0.000 0.988 33 G HN 0.908 nan 8.290 nan 0.000 0.485 34 E N -1.277 118.780 120.200 -0.239 0.000 2.407 34 E HA 0.599 4.949 4.350 -0.001 0.000 0.279 34 E C -0.649 175.716 176.600 -0.392 0.000 1.012 34 E CA -0.768 55.481 56.400 -0.251 0.000 0.800 34 E CB 1.691 31.302 29.700 -0.149 0.000 1.276 34 E HN 1.456 nan 8.360 nan 0.000 0.452 35 G N 0.357 108.856 108.800 -0.502 0.000 2.620 35 G HA2 0.475 4.434 3.960 -0.001 0.000 0.301 35 G HA3 0.475 4.434 3.960 -0.001 0.000 0.301 35 G C -1.714 173.159 174.900 -0.043 0.000 1.347 35 G CA -0.504 44.209 45.100 -0.646 0.000 0.971 35 G HN 0.405 nan 8.290 nan 0.000 0.488 36 D N 1.104 121.586 120.400 0.137 0.000 2.408 36 D HA 0.489 5.128 4.640 -0.001 0.000 0.261 36 D C 1.133 177.660 176.300 0.379 0.000 1.190 36 D CA -0.089 54.094 54.000 0.305 0.000 0.910 36 D CB 1.382 42.343 40.800 0.268 0.000 1.097 36 D HN 0.380 nan 8.370 nan 0.000 0.522 37 A N 2.113 125.208 122.820 0.458 0.000 2.015 37 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 37 A C 2.000 179.674 177.584 0.150 0.000 1.163 37 A CA 1.418 53.656 52.037 0.335 0.000 0.646 37 A CB -0.339 18.814 19.000 0.254 0.000 0.806 37 A HN 0.523 nan 8.150 nan 0.000 0.448 38 T N -1.068 113.524 114.554 0.063 0.000 2.778 38 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 38 T C 1.075 175.483 174.700 -0.487 0.000 1.050 38 T CA 1.968 63.927 62.100 -0.235 0.000 1.137 38 T CB -0.442 68.212 68.868 -0.357 0.000 0.860 38 T HN 0.702 nan 8.240 nan 0.000 0.468 39 Y N -0.213 120.183 120.300 0.159 0.000 2.467 39 Y HA 0.439 4.988 4.550 -0.001 0.000 0.250 39 Y C 1.707 177.750 175.900 0.239 0.000 1.155 39 Y CA -0.471 57.740 58.100 0.185 0.000 1.249 39 Y CB 0.155 38.737 38.460 0.202 0.000 1.146 39 Y HN 0.226 nan 8.280 nan 0.000 0.524 40 G N 1.648 110.605 108.800 0.262 0.000 2.283 40 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.280 40 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.280 40 G C 0.072 175.107 174.900 0.224 0.000 1.029 40 G CA 0.666 45.910 45.100 0.239 0.000 0.840 40 G HN 0.393 nan 8.290 nan 0.000 0.505 41 K N -0.571 119.928 120.400 0.166 0.000 2.259 41 K HA 0.829 5.148 4.320 -0.001 0.000 0.249 41 K C -0.152 176.360 176.600 -0.147 0.000 0.942 41 K CA -1.211 55.007 56.287 -0.116 0.000 0.816 41 K CB 1.166 33.560 32.500 -0.177 0.000 1.155 41 K HN 0.673 nan 8.250 nan 0.000 0.428 42 L N -1.039 120.028 121.223 -0.260 0.000 2.469 42 L HA 0.664 5.003 4.340 -0.001 0.000 0.256 42 L C -1.222 175.494 176.870 -0.257 0.000 1.006 42 L CA -0.449 54.224 54.840 -0.279 0.000 0.832 42 L CB 1.965 43.825 42.059 -0.332 0.000 1.421 42 L HN 0.494 nan 8.230 nan 0.000 0.410 43 T N 2.342 116.747 114.554 -0.247 0.000 2.921 43 T HA 0.858 5.208 4.350 -0.001 0.000 0.297 43 T C -0.923 173.638 174.700 -0.233 0.000 1.013 43 T CA -0.306 61.669 62.100 -0.208 0.000 0.990 43 T CB 1.175 69.930 68.868 -0.187 0.000 1.023 43 T HN 0.649 nan 8.240 nan 0.000 0.447 44 L N 2.251 123.328 121.223 -0.243 0.000 2.466 44 L HA 0.639 4.979 4.340 -0.001 0.000 0.258 44 L C -0.669 175.893 176.870 -0.513 0.000 0.973 44 L CA -1.006 53.576 54.840 -0.429 0.000 0.826 44 L CB 2.751 44.486 42.059 -0.539 0.000 1.372 44 L HN 0.382 nan 8.230 nan 0.000 0.409 45 K N 1.645 121.668 120.400 -0.628 0.000 2.345 45 K HA 0.653 4.972 4.320 -0.001 0.000 0.255 45 K C -1.785 174.383 176.600 -0.721 0.000 0.934 45 K CA -0.431 55.565 56.287 -0.485 0.000 0.801 45 K CB 1.321 33.661 32.500 -0.267 0.000 1.137 45 K HN 0.298 nan 8.250 nan 0.000 0.424 46 F N 4.295 124.109 119.950 -0.226 0.000 2.469 46 F HA 0.517 5.043 4.527 -0.001 0.000 0.332 46 F C 0.062 175.786 175.800 -0.128 0.000 1.103 46 F CA -0.758 57.093 58.000 -0.248 0.000 0.979 46 F CB 1.347 40.117 39.000 -0.384 0.000 1.137 46 F HN 0.246 nan 8.300 nan 0.000 0.463 47 I N 2.202 122.888 120.570 0.193 0.000 2.509 47 I HA 0.252 4.421 4.170 -0.001 0.000 0.293 47 I C -0.880 175.477 176.117 0.399 0.000 1.020 47 I CA -0.771 60.673 61.300 0.239 0.000 1.088 47 I CB 1.901 39.964 38.000 0.106 0.000 1.267 47 I HN 0.594 nan 8.210 nan 0.000 0.430 48 C N 5.277 124.879 119.300 0.502 0.000 2.383 48 C HA 0.183 4.642 4.460 -0.001 0.000 0.350 48 C C 1.811 176.942 174.990 0.235 0.000 1.173 48 C CA -0.191 59.057 59.018 0.383 0.000 1.645 48 C CB -1.021 26.917 27.740 0.330 0.000 2.221 48 C HN 0.956 nan 8.230 nan 0.000 0.528 49 T N 0.868 115.536 114.554 0.190 0.000 3.160 49 T HA -0.057 4.292 4.350 -0.001 0.000 0.257 49 T C 1.147 175.911 174.700 0.106 0.000 1.147 49 T CA 1.227 63.403 62.100 0.126 0.000 1.064 49 T CB -0.422 68.506 68.868 0.100 0.000 0.949 49 T HN 0.846 nan 8.240 nan 0.000 0.526 50 T N -2.694 111.933 114.554 0.122 0.000 3.054 50 T HA 0.630 4.980 4.350 -0.001 0.000 0.255 50 T C 1.196 175.950 174.700 0.090 0.000 1.035 50 T CA 0.075 62.237 62.100 0.103 0.000 0.941 50 T CB 0.389 69.332 68.868 0.127 0.000 1.026 50 T HN 0.835 nan 8.240 nan 0.000 0.533 51 G N 1.378 110.234 108.800 0.094 0.000 2.317 51 G HA2 0.080 4.039 3.960 -0.001 0.000 0.196 51 G HA3 0.080 4.039 3.960 -0.001 0.000 0.196 51 G C -1.376 173.564 174.900 0.067 0.000 1.255 51 G CA -0.825 44.316 45.100 0.070 0.000 1.243 51 G HN 0.439 nan 8.290 nan 0.000 0.535 52 K N 0.313 120.726 120.400 0.022 0.000 2.185 52 K HA 0.672 4.991 4.320 -0.001 0.000 0.271 52 K C 0.551 177.095 176.600 -0.093 0.000 1.013 52 K CA -0.415 55.864 56.287 -0.012 0.000 0.943 52 K CB 0.786 33.252 32.500 -0.057 0.000 0.998 52 K HN 0.473 nan 8.250 nan 0.000 0.468 53 L N 6.020 127.137 121.223 -0.177 0.000 2.367 53 L HA 0.191 4.530 4.340 -0.001 0.000 0.275 53 L C -1.334 175.302 176.870 -0.389 0.000 1.129 53 L CA -1.436 53.131 54.840 -0.455 0.000 0.839 53 L CB 1.135 42.705 42.059 -0.815 0.000 1.133 53 L HN 0.696 nan 8.230 nan 0.000 0.453 54 P HA -0.001 nan 4.420 nan 0.000 0.249 54 P C -0.171 176.828 177.300 -0.502 0.000 1.229 54 P CA 0.467 63.305 63.100 -0.437 0.000 0.788 54 P CB 0.178 31.579 31.700 -0.499 0.000 1.072 55 V N -5.123 114.411 119.914 -0.632 0.000 3.126 55 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 55 V C -3.162 172.607 176.094 -0.542 0.000 1.138 55 V CA -3.327 58.566 62.300 -0.679 0.000 1.034 55 V CB 1.352 32.810 31.823 -0.607 0.000 1.075 55 V HN -0.347 nan 8.190 nan 0.000 0.442 56 P HA 0.262 nan 4.420 nan 0.000 0.275 56 P C -0.214 177.011 177.300 -0.125 0.000 1.227 56 P CA 0.068 63.063 63.100 -0.176 0.000 0.781 56 P CB 0.505 32.126 31.700 -0.133 0.000 0.906 57 W N 3.849 125.209 121.300 0.099 0.000 2.318 57 W HA -0.151 4.508 4.660 -0.001 0.000 0.313 57 W C -0.663 175.923 176.519 0.112 0.000 1.221 57 W CA 1.710 59.141 57.345 0.143 0.000 1.266 57 W CB -2.543 27.086 29.460 0.281 0.000 1.150 57 W HN 0.546 nan 8.180 nan 0.000 0.496 58 P HA -0.192 nan 4.420 nan 0.000 0.219 58 P C 1.579 179.067 177.300 0.314 0.000 1.146 58 P CA 2.777 66.080 63.100 0.339 0.000 0.808 58 P CB -0.544 31.343 31.700 0.312 0.000 0.779 59 T N -3.869 110.728 114.554 0.071 0.000 3.072 59 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 59 T C 1.398 176.280 174.700 0.304 0.000 1.127 59 T CA 0.795 62.984 62.100 0.148 0.000 1.107 59 T CB -0.881 68.000 68.868 0.022 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.290 121.564 121.223 0.085 0.000 2.640 60 L HA 0.288 4.628 4.340 -0.001 0.000 0.230 60 L C 2.312 178.948 176.870 -0.390 0.000 1.123 60 L CA -0.161 54.518 54.840 -0.269 0.000 0.900 60 L CB 0.023 41.681 42.059 -0.670 0.000 1.146 60 L HN 0.108 nan 8.230 nan 0.000 0.484 61 V N 0.676 120.595 119.914 0.007 0.000 2.287 61 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 61 V C 2.768 178.885 176.094 0.040 0.000 1.053 61 V CA 2.796 65.100 62.300 0.006 0.000 1.027 61 V CB -0.807 30.892 31.823 -0.207 0.000 0.646 61 V HN 0.676 nan 8.190 nan 0.000 0.447 62 T N -3.660 111.001 114.554 0.177 0.000 2.962 62 T HA -0.167 4.182 4.350 -0.001 0.000 0.270 62 T C 1.718 176.532 174.700 0.190 0.000 1.088 62 T CA 1.773 64.008 62.100 0.226 0.000 1.127 62 T CB -0.480 68.634 68.868 0.410 0.000 0.883 62 T HN 0.450 nan 8.240 nan 0.000 0.493 63 T N 1.371 115.965 114.554 0.066 0.000 2.770 63 T HA 0.212 4.561 4.350 -0.001 0.000 0.263 63 T C 0.458 175.184 174.700 0.043 0.000 1.039 63 T CA 0.483 62.587 62.100 0.006 0.000 1.142 63 T CB -0.361 68.421 68.868 -0.145 0.000 0.868 63 T HN 0.298 nan 8.240 nan 0.000 0.435 69 Q N 0.450 120.208 119.800 -0.069 0.000 2.515 69 Q HA -0.036 4.303 4.340 -0.001 0.000 0.212 69 Q C 2.015 177.670 176.000 -0.575 0.000 0.970 69 Q CA 1.502 57.007 55.803 -0.497 0.000 0.941 69 Q CB 0.081 28.151 28.738 -1.113 0.000 0.998 69 Q HN 1.129 nan 8.270 nan 0.000 0.518 70 C N -1.476 117.655 119.300 -0.281 0.000 2.449 70 C HA 0.002 4.461 4.460 -0.001 0.000 0.283 70 C C 1.602 176.174 174.990 -0.697 0.000 1.453 70 C CA -0.286 58.456 59.018 -0.460 0.000 1.779 70 C CB -1.352 26.042 27.740 -0.576 0.000 1.779 70 C HN 0.255 nan 8.230 nan 0.000 0.546 71 F N 2.064 121.948 119.950 -0.109 0.000 2.797 71 F HA 0.209 4.735 4.527 -0.001 0.000 0.302 71 F C 1.603 177.408 175.800 0.009 0.000 1.130 71 F CA -0.046 57.955 58.000 0.000 0.000 1.387 71 F CB -0.550 38.486 39.000 0.059 0.000 1.107 71 F HN 0.049 nan 8.300 nan 0.000 0.577 72 S N 0.681 116.428 115.700 0.078 0.000 2.579 72 S HA 0.123 4.592 4.470 -0.001 0.000 0.275 72 S C 0.484 175.176 174.600 0.153 0.000 1.345 72 S CA -0.593 57.671 58.200 0.106 0.000 1.031 72 S CB 0.612 63.892 63.200 0.133 0.000 0.892 72 S HN 0.266 nan 8.310 nan 0.000 0.529 73 R N 1.683 122.242 120.500 0.098 0.000 2.216 73 R HA 0.192 4.532 4.340 -0.001 0.000 0.332 73 R C -1.635 174.670 176.300 0.008 0.000 1.056 73 R CA -0.228 55.920 56.100 0.080 0.000 0.901 73 R CB 0.141 30.471 30.300 0.050 0.000 1.039 73 R HN 0.558 nan 8.270 nan 0.000 0.456 74 Y N 6.535 126.801 120.300 -0.056 0.000 2.404 74 Y HA 0.299 4.848 4.550 -0.001 0.000 0.344 74 Y C -1.797 174.027 175.900 -0.126 0.000 0.970 74 Y CA -2.451 55.588 58.100 -0.100 0.000 1.180 74 Y CB 1.185 39.588 38.460 -0.096 0.000 1.138 74 Y HN 0.600 nan 8.280 nan 0.000 0.510 75 P HA -0.038 nan 4.420 nan 0.000 0.268 75 P C 0.332 177.576 177.300 -0.095 0.000 1.208 75 P CA 0.185 63.227 63.100 -0.097 0.000 0.777 75 P CB 0.947 32.559 31.700 -0.147 0.000 0.875 76 D N 0.323 120.721 120.400 -0.004 0.000 2.182 76 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 76 D C 1.545 177.859 176.300 0.024 0.000 0.986 76 D CA 1.396 55.405 54.000 0.015 0.000 0.847 76 D CB -0.472 40.357 40.800 0.048 0.000 0.942 76 D HN 0.607 nan 8.370 nan 0.000 0.467 77 H N -1.021 118.049 119.070 0.000 0.000 2.555 77 H HA 0.127 4.683 4.556 -0.001 0.000 0.269 77 H C 1.132 176.469 175.328 0.015 0.000 0.988 77 H CA 0.347 56.393 56.048 -0.003 0.000 1.178 77 H CB -0.311 29.439 29.762 -0.021 0.000 1.373 77 H HN 0.196 nan 8.280 nan 0.000 0.588 78 M N 0.430 119.834 119.600 -0.327 0.000 2.496 78 M HA 0.166 4.645 4.480 -0.001 0.000 0.330 78 M C 1.300 177.633 176.300 0.056 0.000 1.133 78 M CA -0.114 55.113 55.300 -0.121 0.000 0.964 78 M CB 0.708 33.136 32.600 -0.287 0.000 1.401 78 M HN 0.005 nan 8.290 nan 0.000 0.520 79 K N 0.683 121.070 120.400 -0.022 0.000 2.209 79 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 79 K C 1.747 178.250 176.600 -0.162 0.000 1.048 79 K CA 1.075 57.322 56.287 -0.067 0.000 0.940 79 K CB 0.076 32.543 32.500 -0.056 0.000 0.729 79 K HN 0.323 nan 8.250 nan 0.000 0.451 80 R N -0.263 120.108 120.500 -0.215 0.000 2.237 80 R HA -0.095 4.244 4.340 -0.001 0.000 0.219 80 R C 0.945 176.892 176.300 -0.588 0.000 1.080 80 R CA 1.062 56.926 56.100 -0.394 0.000 0.995 80 R CB -0.061 29.955 30.300 -0.472 0.000 0.875 80 R HN 0.354 nan 8.270 nan 0.000 0.462 81 H N -1.358 117.621 119.070 -0.151 0.000 2.529 81 H HA 0.075 4.631 4.556 -0.001 0.000 0.277 81 H C -0.369 174.795 175.328 -0.274 0.000 1.004 81 H CA -0.147 55.801 56.048 -0.166 0.000 1.167 81 H CB 0.290 29.899 29.762 -0.256 0.000 1.445 81 H HN -0.045 nan 8.280 nan 0.000 0.554 82 D N 0.416 120.526 120.400 -0.484 0.000 2.494 82 D HA -0.058 4.581 4.640 -0.001 0.000 0.217 82 D C 0.858 176.931 176.300 -0.378 0.000 1.153 82 D CA -0.440 53.069 54.000 -0.818 0.000 0.954 82 D CB -0.378 39.750 40.800 -1.120 0.000 1.034 82 D HN 0.201 nan 8.370 nan 0.000 0.518 83 F N 3.394 123.082 119.950 -0.436 0.000 2.126 83 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 83 F C 1.214 176.793 175.800 -0.368 0.000 1.096 83 F CA 1.439 59.186 58.000 -0.420 0.000 1.255 83 F CB -0.234 38.420 39.000 -0.576 0.000 0.997 83 F HN 0.217 nan 8.300 nan 0.000 0.479 84 F N 1.132 120.961 119.950 -0.202 0.000 2.065 84 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 84 F C 2.406 178.063 175.800 -0.240 0.000 1.112 84 F CA 2.058 59.920 58.000 -0.229 0.000 1.212 84 F CB -1.144 37.811 39.000 -0.075 0.000 0.975 84 F HN -0.107 nan 8.300 nan 0.000 0.476 85 K N 0.023 120.326 120.400 -0.162 0.000 2.228 85 K HA -0.051 4.268 4.320 -0.001 0.000 0.202 85 K C 2.178 178.708 176.600 -0.117 0.000 1.051 85 K CA 1.165 57.317 56.287 -0.225 0.000 0.960 85 K CB -0.297 31.988 32.500 -0.359 0.000 0.743 85 K HN 0.310 nan 8.250 nan 0.000 0.458 86 S N 0.846 116.412 115.700 -0.224 0.000 2.447 86 S HA -0.057 4.412 4.470 -0.001 0.000 0.233 86 S C 2.073 176.561 174.600 -0.187 0.000 1.006 86 S CA 0.827 58.911 58.200 -0.193 0.000 0.957 86 S CB -0.091 62.983 63.200 -0.211 0.000 0.773 86 S HN 0.249 nan 8.310 nan 0.000 0.507 87 A N 1.081 123.741 122.820 -0.268 0.000 2.206 87 A HA 0.385 4.704 4.320 -0.001 0.000 0.211 87 A C 0.921 178.519 177.584 0.022 0.000 1.158 87 A CA 0.209 52.148 52.037 -0.163 0.000 0.761 87 A CB -0.356 18.522 19.000 -0.204 0.000 0.801 87 A HN 0.494 nan 8.150 nan 0.000 0.473 88 M N 0.425 120.078 119.600 0.089 0.000 2.146 88 M HA 0.258 4.738 4.480 -0.001 0.000 0.357 88 M C -2.099 174.256 176.300 0.093 0.000 1.261 88 M CA -2.167 53.254 55.300 0.202 0.000 1.106 88 M CB 0.863 33.751 32.600 0.481 0.000 1.612 88 M HN 0.030 nan 8.290 nan 0.000 0.470 89 P HA 0.184 nan 4.420 nan 0.000 0.279 89 P C 0.383 177.780 177.300 0.161 0.000 1.237 89 P CA 0.377 63.562 63.100 0.141 0.000 0.888 89 P CB 0.757 32.428 31.700 -0.049 0.000 1.324 90 E N 0.907 121.160 120.200 0.088 0.000 2.153 90 E HA 0.182 4.531 4.350 -0.001 0.000 0.194 90 E C 1.357 177.998 176.600 0.069 0.000 0.988 90 E CA 1.472 57.913 56.400 0.068 0.000 0.811 90 E CB -0.774 28.954 29.700 0.047 0.000 0.746 90 E HN 0.342 nan 8.360 nan 0.000 0.466 91 G N -0.592 108.254 108.800 0.077 0.000 2.631 91 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.504 91 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.504 91 G C -1.081 173.881 174.900 0.102 0.000 1.306 91 G CA -0.552 44.551 45.100 0.005 0.000 0.897 91 G HN 0.290 nan 8.290 nan 0.000 0.520 92 Y N -3.256 117.106 120.300 0.103 0.000 2.615 92 Y HA 0.770 5.319 4.550 -0.001 0.000 0.341 92 Y C -0.175 175.820 175.900 0.159 0.000 1.089 92 Y CA -1.610 56.581 58.100 0.150 0.000 1.049 92 Y CB 1.103 39.704 38.460 0.235 0.000 1.296 92 Y HN 0.742 nan 8.280 nan 0.000 0.470 93 V N 2.546 122.688 119.914 0.380 0.000 2.439 93 V HA 0.381 4.500 4.120 -0.001 0.000 0.282 93 V C -0.513 175.810 176.094 0.381 0.000 1.039 93 V CA -0.514 61.958 62.300 0.285 0.000 0.913 93 V CB 1.220 33.155 31.823 0.187 0.000 0.983 93 V HN 0.834 nan 8.190 nan 0.000 0.460 94 Q N 3.746 123.754 119.800 0.347 0.000 2.325 94 Q HA 0.516 4.855 4.340 -0.001 0.000 0.270 94 Q C -0.948 175.179 176.000 0.210 0.000 1.020 94 Q CA -0.490 55.511 55.803 0.331 0.000 0.785 94 Q CB 1.688 30.695 28.738 0.448 0.000 1.259 94 Q HN 0.806 nan 8.270 nan 0.000 0.452 95 E N 3.132 123.430 120.200 0.164 0.000 2.199 95 E HA 0.536 4.885 4.350 -0.001 0.000 0.269 95 E C -1.082 175.576 176.600 0.096 0.000 0.899 95 E CA -0.728 55.740 56.400 0.113 0.000 0.772 95 E CB 1.979 31.732 29.700 0.089 0.000 1.155 95 E HN 0.458 nan 8.360 nan 0.000 0.408 96 R N 0.961 121.498 120.500 0.061 0.000 2.837 96 R HA 0.517 4.856 4.340 -0.001 0.000 0.271 96 R C -1.046 175.224 176.300 -0.050 0.000 0.993 96 R CA -0.847 55.263 56.100 0.018 0.000 0.931 96 R CB 2.357 32.653 30.300 -0.007 0.000 1.206 96 R HN 0.377 nan 8.270 nan 0.000 0.474 97 T N 2.407 116.897 114.554 -0.106 0.000 2.779 97 T HA 0.490 4.839 4.350 -0.001 0.000 0.280 97 T C -0.045 174.364 174.700 -0.486 0.000 0.987 97 T CA -0.464 61.447 62.100 -0.315 0.000 0.966 97 T CB 0.780 69.376 68.868 -0.453 0.000 0.933 97 T HN 0.296 nan 8.240 nan 0.000 0.442 98 I N 3.685 123.905 120.570 -0.583 0.000 2.354 98 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 98 I C -0.905 174.771 176.117 -0.735 0.000 1.007 98 I CA -0.736 60.130 61.300 -0.722 0.000 1.167 98 I CB 0.904 38.450 38.000 -0.756 0.000 1.320 98 I HN 0.531 nan 8.210 nan 0.000 0.458 99 F N 6.310 126.053 119.950 -0.344 0.000 2.350 99 F HA 0.361 4.887 4.527 -0.001 0.000 0.365 99 F C -0.006 175.583 175.800 -0.352 0.000 1.122 99 F CA -0.477 57.379 58.000 -0.241 0.000 1.139 99 F CB 0.232 39.175 39.000 -0.094 0.000 1.220 99 F HN 0.223 nan 8.300 nan 0.000 0.499 100 F N 3.086 123.036 119.950 -0.000 0.000 2.471 100 F HA 0.171 4.698 4.527 -0.001 0.000 0.365 100 F C 0.863 176.680 175.800 0.028 0.000 1.095 100 F CA -0.722 57.287 58.000 0.015 0.000 1.174 100 F CB 0.482 39.495 39.000 0.022 0.000 1.105 100 F HN 0.337 nan 8.300 nan 0.000 0.535 101 K N 4.137 124.620 120.400 0.139 0.000 2.472 101 K HA -0.079 4.241 4.320 -0.001 0.000 0.280 101 K C 0.116 176.768 176.600 0.087 0.000 1.028 101 K CA 0.350 56.688 56.287 0.085 0.000 1.045 101 K CB 0.171 32.704 32.500 0.056 0.000 0.902 101 K HN 0.733 nan 8.250 nan 0.000 0.478 102 D N 1.614 122.042 120.400 0.047 0.000 3.041 102 D HA -0.195 4.444 4.640 -0.001 0.000 0.220 102 D C -0.473 175.845 176.300 0.031 0.000 1.157 102 D CA 1.415 55.434 54.000 0.031 0.000 0.876 102 D CB -0.599 40.221 40.800 0.034 0.000 1.107 102 D HN 0.742 nan 8.370 nan 0.000 0.422 103 D N -2.004 118.413 120.400 0.028 0.000 3.236 103 D HA 0.534 5.173 4.640 -0.001 0.000 0.325 103 D C 0.645 176.825 176.300 -0.200 0.000 1.352 103 D CA 0.282 54.264 54.000 -0.030 0.000 0.979 103 D CB 0.536 41.378 40.800 0.070 0.000 1.410 103 D HN -0.001 nan 8.370 nan 0.000 0.588 104 G N -0.723 107.674 108.800 -0.673 0.000 2.553 104 G HA2 0.468 4.427 3.960 -0.001 0.000 0.278 104 G HA3 0.468 4.427 3.960 -0.001 0.000 0.278 104 G C -0.393 174.035 174.900 -0.788 0.000 1.349 104 G CA -0.184 44.176 45.100 -1.234 0.000 1.037 104 G HN 0.660 nan 8.290 nan 0.000 0.508 105 N N -2.890 115.449 118.700 -0.601 0.000 2.284 105 N HA 0.481 5.220 4.740 -0.001 0.000 0.289 105 N C -1.818 173.824 175.510 0.220 0.000 1.179 105 N CA -0.852 52.115 53.050 -0.137 0.000 0.774 105 N CB 1.588 39.929 38.487 -0.244 0.000 1.548 105 N HN 0.325 nan 8.380 nan 0.000 0.473 106 Y N 0.080 120.485 120.300 0.176 0.000 2.361 106 Y HA 0.512 5.061 4.550 -0.001 0.000 0.332 106 Y C -0.176 175.682 175.900 -0.070 0.000 1.101 106 Y CA -1.060 57.122 58.100 0.136 0.000 1.137 106 Y CB 1.608 40.168 38.460 0.168 0.000 1.207 106 Y HN 0.479 nan 8.280 nan 0.000 0.463 107 K N 1.505 121.980 120.400 0.125 0.000 2.323 107 K HA 0.602 4.921 4.320 -0.001 0.000 0.259 107 K C -0.586 176.030 176.600 0.027 0.000 0.947 107 K CA -0.639 55.658 56.287 0.017 0.000 0.819 107 K CB 1.562 34.062 32.500 0.000 0.000 1.109 107 K HN 0.701 nan 8.250 nan 0.000 0.429 108 T N -0.197 114.370 114.554 0.022 0.000 2.876 108 T HA 0.562 4.911 4.350 -0.001 0.000 0.289 108 T C -0.781 173.945 174.700 0.042 0.000 1.014 108 T CA -1.061 61.054 62.100 0.024 0.000 0.986 108 T CB 1.642 70.532 68.868 0.037 0.000 1.021 108 T HN 0.549 nan 8.240 nan 0.000 0.458 109 R N 1.317 121.843 120.500 0.043 0.000 2.532 109 R HA 0.738 5.077 4.340 -0.001 0.000 0.297 109 R C -1.583 174.760 176.300 0.072 0.000 0.984 109 R CA -0.666 55.472 56.100 0.063 0.000 0.884 109 R CB 1.566 31.896 30.300 0.049 0.000 1.182 109 R HN 1.011 nan 8.270 nan 0.000 0.442 110 A N 3.574 126.456 122.820 0.103 0.000 2.475 110 A HA 0.483 4.803 4.320 -0.001 0.000 0.301 110 A C -1.312 176.333 177.584 0.101 0.000 1.059 110 A CA -0.778 51.321 52.037 0.103 0.000 0.710 110 A CB 1.807 20.886 19.000 0.131 0.000 1.288 110 A HN 0.798 nan 8.150 nan 0.000 0.408 111 E N 0.865 121.101 120.200 0.061 0.000 2.145 111 E HA 0.487 4.837 4.350 -0.001 0.000 0.270 111 E C -1.282 175.292 176.600 -0.044 0.000 0.906 111 E CA -0.580 55.834 56.400 0.023 0.000 0.761 111 E CB 2.071 31.785 29.700 0.022 0.000 1.116 111 E HN 0.352 nan 8.360 nan 0.000 0.408 112 V N 4.874 124.677 119.914 -0.186 0.000 2.370 112 V HA 0.428 4.547 4.120 -0.001 0.000 0.283 112 V C -0.065 175.832 176.094 -0.327 0.000 1.023 112 V CA -0.386 61.731 62.300 -0.305 0.000 0.857 112 V CB 0.755 32.246 31.823 -0.553 0.000 0.985 112 V HN 0.692 nan 8.190 nan 0.000 0.443 113 K N 3.539 123.826 120.400 -0.187 0.000 2.672 113 K HA 0.555 4.875 4.320 -0.001 0.000 0.295 113 K C -1.618 174.928 176.600 -0.090 0.000 1.042 113 K CA -0.949 55.280 56.287 -0.096 0.000 0.869 113 K CB 1.267 33.756 32.500 -0.017 0.000 1.541 113 K HN 0.201 nan 8.250 nan 0.000 0.396 114 F N 1.333 121.272 119.950 -0.018 0.000 2.384 114 F HA 0.277 4.803 4.527 -0.001 0.000 0.338 114 F C 0.081 175.873 175.800 -0.014 0.000 1.103 114 F CA 0.043 58.032 58.000 -0.019 0.000 1.157 114 F CB 1.486 40.460 39.000 -0.044 0.000 1.167 114 F HN 0.399 nan 8.300 nan 0.000 0.529 115 E N 2.401 122.691 120.200 0.150 0.000 2.437 115 E HA 0.442 4.792 4.350 -0.001 0.000 0.238 115 E C 0.436 177.098 176.600 0.104 0.000 0.969 115 E CA -0.304 56.151 56.400 0.091 0.000 0.759 115 E CB 1.181 30.907 29.700 0.044 0.000 1.283 115 E HN 0.868 nan 8.360 nan 0.000 0.416 116 G N 3.835 112.695 108.800 0.101 0.000 2.509 116 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.259 116 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.259 116 G C 0.465 175.443 174.900 0.130 0.000 1.169 116 G CA 0.299 45.444 45.100 0.076 0.000 0.953 116 G HN 0.641 nan 8.290 nan 0.000 0.563 117 D N 0.487 120.955 120.400 0.114 0.000 2.340 117 D HA 0.246 4.885 4.640 -0.001 0.000 0.220 117 D C 1.283 177.738 176.300 0.258 0.000 1.039 117 D CA 1.523 55.611 54.000 0.147 0.000 0.866 117 D CB -0.079 40.761 40.800 0.065 0.000 0.913 117 D HN 0.864 nan 8.370 nan 0.000 0.523 118 T N -0.717 113.947 114.554 0.183 0.000 2.895 118 T HA 0.451 4.800 4.350 -0.001 0.000 0.283 118 T C -0.468 174.156 174.700 -0.126 0.000 1.014 118 T CA -1.115 61.020 62.100 0.058 0.000 1.037 118 T CB 1.321 70.195 68.868 0.011 0.000 1.006 118 T HN 0.125 nan 8.240 nan 0.000 0.468 119 L N 5.551 126.586 121.223 -0.313 0.000 2.260 119 L HA 0.733 5.072 4.340 -0.001 0.000 0.289 119 L C -0.361 176.398 176.870 -0.184 0.000 1.057 119 L CA -0.636 53.873 54.840 -0.552 0.000 0.811 119 L CB 0.750 42.522 42.059 -0.478 0.000 1.184 119 L HN 0.677 nan 8.230 nan 0.000 0.429 120 V N 5.193 125.021 119.914 -0.142 0.000 2.715 120 V HA 0.488 4.608 4.120 -0.001 0.000 0.310 120 V C -0.995 175.088 176.094 -0.020 0.000 1.054 120 V CA -0.582 61.692 62.300 -0.043 0.000 0.928 120 V CB 2.002 33.813 31.823 -0.021 0.000 1.007 120 V HN 0.942 nan 8.190 nan 0.000 0.437 121 N N 4.692 123.415 118.700 0.039 0.000 2.524 121 N HA 0.494 5.233 4.740 -0.001 0.000 0.261 121 N C -0.917 174.651 175.510 0.098 0.000 0.998 121 N CA -0.709 52.387 53.050 0.078 0.000 0.915 121 N CB 0.980 39.559 38.487 0.152 0.000 1.187 121 N HN 0.731 nan 8.380 nan 0.000 0.507 122 R N 3.776 124.318 120.500 0.070 0.000 2.343 122 R HA 0.504 4.843 4.340 -0.001 0.000 0.320 122 R C -0.798 175.547 176.300 0.075 0.000 0.956 122 R CA -0.524 55.618 56.100 0.072 0.000 0.836 122 R CB 1.505 31.832 30.300 0.044 0.000 1.151 122 R HN 0.476 nan 8.270 nan 0.000 0.450 123 I N 1.222 121.842 120.570 0.085 0.000 2.646 123 I HA 0.328 4.497 4.170 -0.001 0.000 0.299 123 I C -0.195 175.933 176.117 0.018 0.000 1.036 123 I CA -0.748 60.592 61.300 0.066 0.000 1.074 123 I CB 2.382 40.440 38.000 0.097 0.000 1.258 123 I HN 0.377 nan 8.210 nan 0.000 0.430 124 E N 5.260 125.459 120.200 -0.002 0.000 2.210 124 E HA 0.660 5.009 4.350 -0.001 0.000 0.266 124 E C -1.365 175.194 176.600 -0.068 0.000 0.883 124 E CA -0.792 55.580 56.400 -0.047 0.000 0.761 124 E CB 3.174 32.856 29.700 -0.030 0.000 1.156 124 E HN 0.401 nan 8.360 nan 0.000 0.412 125 L N 2.520 123.663 121.223 -0.134 0.000 2.408 125 L HA 0.591 4.930 4.340 -0.001 0.000 0.268 125 L C -1.526 175.260 176.870 -0.140 0.000 0.986 125 L CA -0.844 53.910 54.840 -0.143 0.000 0.820 125 L CB 1.480 43.401 42.059 -0.229 0.000 1.303 125 L HN 0.263 nan 8.230 nan 0.000 0.411 126 K N 3.157 123.525 120.400 -0.053 0.000 2.376 126 K HA 0.732 5.051 4.320 -0.001 0.000 0.257 126 K C -0.755 175.920 176.600 0.125 0.000 0.939 126 K CA -0.331 55.960 56.287 0.007 0.000 0.809 126 K CB 1.995 34.507 32.500 0.019 0.000 1.121 126 K HN 0.673 nan 8.250 nan 0.000 0.425 127 G N 4.913 113.839 108.800 0.210 0.000 2.416 127 G HA2 0.676 4.635 3.960 -0.001 0.000 0.324 127 G HA3 0.676 4.635 3.960 -0.001 0.000 0.324 127 G C -0.583 174.572 174.900 0.425 0.000 1.194 127 G CA -0.760 44.654 45.100 0.522 0.000 0.922 127 G HN 0.714 nan 8.290 nan 0.000 0.467 128 I N -1.352 119.425 120.570 0.345 0.000 3.074 128 I HA 0.629 4.798 4.170 -0.001 0.000 0.310 128 I C -0.579 175.543 176.117 0.010 0.000 1.153 128 I CA -1.063 60.346 61.300 0.181 0.000 0.993 128 I CB 2.592 40.642 38.000 0.083 0.000 1.237 128 I HN 0.426 nan 8.210 nan 0.000 0.443 129 D N 0.974 121.385 120.400 0.019 0.000 2.945 129 D HA -0.199 4.440 4.640 -0.001 0.000 0.225 129 D C -0.673 175.533 176.300 -0.157 0.000 1.158 129 D CA 1.147 55.105 54.000 -0.069 0.000 0.805 129 D CB -1.299 39.438 40.800 -0.106 0.000 1.098 129 D HN 0.415 nan 8.370 nan 0.000 0.426 130 F N 0.771 120.745 119.950 0.040 0.000 2.375 130 F HA 0.250 4.776 4.527 -0.001 0.000 0.333 130 F C 1.614 177.419 175.800 0.008 0.000 1.104 130 F CA -0.230 57.775 58.000 0.009 0.000 1.149 130 F CB 0.782 39.772 39.000 -0.015 0.000 1.190 130 F HN -0.406 nan 8.300 nan 0.000 0.533 131 K N 1.594 122.098 120.400 0.172 0.000 2.276 131 K HA 0.269 4.588 4.320 -0.001 0.000 0.283 131 K C 1.043 177.700 176.600 0.096 0.000 1.044 131 K CA 0.275 56.622 56.287 0.100 0.000 0.944 131 K CB 1.044 33.581 32.500 0.063 0.000 1.012 131 K HN 0.814 nan 8.250 nan 0.000 0.472 132 E N 2.848 123.094 120.200 0.077 0.000 2.204 132 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 132 E C 0.946 177.566 176.600 0.033 0.000 0.990 132 E CA 2.046 58.482 56.400 0.060 0.000 0.821 132 E CB -0.791 28.946 29.700 0.061 0.000 0.750 132 E HN 0.866 nan 8.360 nan 0.000 0.477 133 D N -2.063 118.356 120.400 0.032 0.000 2.363 133 D HA 0.317 4.956 4.640 -0.001 0.000 0.214 133 D C 1.102 177.413 176.300 0.018 0.000 1.093 133 D CA 0.262 54.275 54.000 0.022 0.000 0.837 133 D CB 0.675 41.489 40.800 0.024 0.000 0.948 133 D HN 0.408 nan 8.370 nan 0.000 0.507 134 G N 0.064 108.877 108.800 0.022 0.000 2.588 134 G HA2 0.035 3.995 3.960 -0.001 0.000 0.278 134 G HA3 0.035 3.995 3.960 -0.001 0.000 0.278 134 G C 0.506 175.398 174.900 -0.013 0.000 1.307 134 G CA -0.763 44.350 45.100 0.022 0.000 1.016 134 G HN 0.145 nan 8.290 nan 0.000 0.503 135 N N -1.140 117.552 118.700 -0.014 0.000 2.396 135 N HA -0.059 4.680 4.740 -0.001 0.000 0.180 135 N C 1.834 177.250 175.510 -0.156 0.000 1.028 135 N CA 0.295 53.316 53.050 -0.049 0.000 0.893 135 N CB 0.042 38.523 38.487 -0.010 0.000 0.967 135 N HN 0.367 nan 8.380 nan 0.000 0.440 136 I N 0.196 120.634 120.570 -0.220 0.000 2.490 136 I HA -0.118 4.051 4.170 -0.001 0.000 0.234 136 I C 1.630 177.439 176.117 -0.513 0.000 1.066 136 I CA 0.623 61.658 61.300 -0.441 0.000 1.405 136 I CB -0.295 37.339 38.000 -0.611 0.000 1.191 136 I HN 0.044 nan 8.210 nan 0.000 0.433 137 L N 0.705 121.698 121.223 -0.383 0.000 2.353 137 L HA -0.037 4.303 4.340 -0.001 0.000 0.220 137 L C 2.189 178.935 176.870 -0.207 0.000 1.133 137 L CA 1.582 56.215 54.840 -0.344 0.000 0.798 137 L CB -2.182 39.779 42.059 -0.164 0.000 0.922 137 L HN 0.411 nan 8.230 nan 0.000 0.445 138 G N -2.435 106.284 108.800 -0.135 0.000 2.985 138 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.209 138 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.209 138 G C 0.157 175.074 174.900 0.029 0.000 1.165 138 G CA -0.337 44.751 45.100 -0.021 0.000 0.776 138 G HN 0.546 nan 8.290 nan 0.000 0.541 139 H N -0.524 118.481 119.070 -0.107 0.000 2.496 139 H HA -0.147 4.409 4.556 -0.001 0.000 0.323 139 H C 1.215 176.516 175.328 -0.045 0.000 1.054 139 H CA 1.028 57.021 56.048 -0.092 0.000 1.095 139 H CB -0.782 28.927 29.762 -0.088 0.000 1.595 139 H HN 0.410 nan 8.280 nan 0.000 0.388 140 K N 0.509 120.918 120.400 0.015 0.000 2.374 140 K HA 0.205 4.524 4.320 -0.001 0.000 0.202 140 K C 0.221 176.844 176.600 0.039 0.000 1.040 140 K CA -0.162 56.145 56.287 0.033 0.000 1.085 140 K CB 1.026 33.537 32.500 0.017 0.000 0.873 140 K HN 0.290 nan 8.250 nan 0.000 0.539 141 L N 2.312 123.551 121.223 0.025 0.000 2.380 141 L HA 0.144 4.483 4.340 -0.001 0.000 0.273 141 L C 0.561 177.500 176.870 0.114 0.000 1.138 141 L CA 0.071 54.942 54.840 0.052 0.000 0.832 141 L CB 0.488 42.546 42.059 -0.002 0.000 1.124 141 L HN 0.140 nan 8.230 nan 0.000 0.454 142 E N 1.198 121.475 120.200 0.128 0.000 2.392 142 E HA -0.030 4.319 4.350 -0.001 0.000 0.259 142 E C -0.999 175.743 176.600 0.238 0.000 1.108 142 E CA -0.154 56.343 56.400 0.162 0.000 0.916 142 E CB 0.637 30.417 29.700 0.132 0.000 0.989 142 E HN 0.332 nan 8.360 nan 0.000 0.432 143 Y N 3.873 124.240 120.300 0.111 0.000 2.724 143 Y HA 0.138 4.687 4.550 -0.001 0.000 0.332 143 Y C -0.925 175.062 175.900 0.144 0.000 1.276 143 Y CA -0.369 57.812 58.100 0.136 0.000 1.597 143 Y CB -0.734 37.785 38.460 0.099 0.000 1.584 143 Y HN 0.483 nan 8.280 nan 0.000 0.478 144 N N 1.099 119.855 118.700 0.093 0.000 3.020 144 N HA 0.391 5.130 4.740 -0.001 0.000 0.248 144 N C -2.352 173.277 175.510 0.198 0.000 1.480 144 N CA -1.006 52.102 53.050 0.096 0.000 0.874 144 N CB 1.350 39.901 38.487 0.107 0.000 1.433 144 N HN 0.138 nan 8.380 nan 0.000 0.530 145 Y N -0.800 119.521 120.300 0.036 0.000 2.521 145 Y HA 0.490 5.039 4.550 -0.001 0.000 0.332 145 Y C -1.292 174.632 175.900 0.040 0.000 1.121 145 Y CA -0.712 57.435 58.100 0.078 0.000 1.037 145 Y CB 1.841 40.340 38.460 0.065 0.000 1.330 145 Y HN 0.615 nan 8.280 nan 0.000 0.452 146 N N 0.802 119.428 118.700 -0.124 0.000 2.502 146 N HA 0.472 5.212 4.740 -0.001 0.000 0.280 146 N C -1.185 174.144 175.510 -0.301 0.000 1.223 146 N CA -0.444 52.487 53.050 -0.198 0.000 0.966 146 N CB 1.590 39.894 38.487 -0.306 0.000 1.203 146 N HN 0.564 nan 8.380 nan 0.000 0.565 147 S N -0.553 114.920 115.700 -0.378 0.000 2.541 147 S HA 0.571 5.040 4.470 -0.001 0.000 0.283 147 S C -0.667 173.549 174.600 -0.641 0.000 1.196 147 S CA -0.609 57.395 58.200 -0.327 0.000 1.062 147 S CB 0.935 64.051 63.200 -0.142 0.000 1.009 147 S HN 0.518 nan 8.310 nan 0.000 0.502 148 H N 0.207 119.247 119.070 -0.049 0.000 2.908 148 H HA 0.534 5.089 4.556 -0.001 0.000 0.350 148 H C -0.632 174.605 175.328 -0.152 0.000 1.217 148 H CA -0.878 55.108 56.048 -0.104 0.000 1.168 148 H CB 1.272 30.949 29.762 -0.142 0.000 1.891 148 H HN 0.678 nan 8.280 nan 0.000 0.566 149 N N 0.162 118.812 118.700 -0.083 0.000 2.372 149 N HA 0.390 5.129 4.740 -0.001 0.000 0.285 149 N C -1.465 173.739 175.510 -0.510 0.000 1.008 149 N CA -0.482 52.377 53.050 -0.319 0.000 0.880 149 N CB 2.102 40.245 38.487 -0.573 0.000 1.239 149 N HN 0.060 nan 8.380 nan 0.000 0.484 150 V N 3.756 123.372 119.914 -0.498 0.000 2.347 150 V HA 0.252 4.371 4.120 -0.001 0.000 0.280 150 V C -0.877 175.024 176.094 -0.321 0.000 1.021 150 V CA -0.500 61.539 62.300 -0.436 0.000 0.847 150 V CB 0.021 31.540 31.823 -0.507 0.000 0.990 150 V HN 0.558 nan 8.190 nan 0.000 0.444 151 Y N 5.307 125.680 120.300 0.120 0.000 2.327 151 Y HA 0.561 5.111 4.550 -0.001 0.000 0.336 151 Y C 0.338 176.252 175.900 0.025 0.000 1.035 151 Y CA -0.485 57.657 58.100 0.070 0.000 1.165 151 Y CB 1.040 39.532 38.460 0.053 0.000 1.181 151 Y HN 0.443 nan 8.280 nan 0.000 0.494 152 I N 5.838 126.415 120.570 0.011 0.000 2.404 152 I HA 0.501 4.670 4.170 -0.001 0.000 0.293 152 I C -0.395 175.684 176.117 -0.063 0.000 0.992 152 I CA -0.798 60.447 61.300 -0.091 0.000 1.149 152 I CB 1.336 39.123 38.000 -0.355 0.000 1.315 152 I HN 0.591 nan 8.210 nan 0.000 0.446 153 M N 4.803 124.389 119.600 -0.023 0.000 2.501 153 M HA 0.845 5.324 4.480 -0.001 0.000 0.293 153 M C -1.097 175.181 176.300 -0.037 0.000 1.192 153 M CA -0.692 54.611 55.300 0.004 0.000 0.886 153 M CB 2.132 34.748 32.600 0.027 0.000 1.710 153 M HN 0.469 nan 8.290 nan 0.000 0.457 154 A N 1.008 123.820 122.820 -0.015 0.000 2.351 154 A HA 0.456 4.775 4.320 -0.001 0.000 0.257 154 A C -0.683 176.869 177.584 -0.054 0.000 1.087 154 A CA -0.111 51.891 52.037 -0.060 0.000 0.798 154 A CB 0.253 19.248 19.000 -0.008 0.000 1.033 154 A HN 0.858 nan 8.150 nan 0.000 0.488 155 D N 0.967 121.317 120.400 -0.084 0.000 2.412 155 D HA 0.208 4.847 4.640 -0.001 0.000 0.276 155 D C 0.750 177.026 176.300 -0.039 0.000 1.196 155 D CA -0.372 53.596 54.000 -0.053 0.000 0.905 155 D CB 0.496 41.258 40.800 -0.063 0.000 1.081 155 D HN 0.527 nan 8.370 nan 0.000 0.502 156 K N 0.990 121.380 120.400 -0.016 0.000 2.074 156 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 156 K C 1.673 178.276 176.600 0.005 0.000 1.048 156 K CA 1.598 57.885 56.287 -0.000 0.000 0.926 156 K CB 0.291 32.796 32.500 0.008 0.000 0.713 156 K HN 0.362 nan 8.250 nan 0.000 0.444 157 Q N -0.011 119.792 119.800 0.004 0.000 2.170 157 Q HA -0.136 4.203 4.340 -0.001 0.000 0.203 157 Q C 1.280 177.288 176.000 0.014 0.000 0.976 157 Q CA 1.543 57.352 55.803 0.009 0.000 0.858 157 Q CB 0.200 28.943 28.738 0.008 0.000 0.907 157 Q HN 0.227 nan 8.270 nan 0.000 0.433 158 K N -0.128 120.277 120.400 0.008 0.000 2.393 158 K HA 0.045 4.364 4.320 -0.001 0.000 0.193 158 K C 0.333 176.952 176.600 0.032 0.000 1.026 158 K CA 0.309 56.607 56.287 0.018 0.000 1.064 158 K CB 0.276 32.781 32.500 0.009 0.000 0.833 158 K HN 0.088 nan 8.250 nan 0.000 0.521 159 N N 0.563 119.278 118.700 0.026 0.000 2.747 159 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 159 N C -0.369 175.187 175.510 0.077 0.000 1.107 159 N CA 1.015 54.098 53.050 0.055 0.000 0.707 159 N CB -1.041 37.491 38.487 0.075 0.000 1.054 159 N HN 0.453 nan 8.380 nan 0.000 0.555 160 G N -0.945 107.823 108.800 -0.053 0.000 3.214 160 G HA2 0.767 4.726 3.960 -0.001 0.000 0.188 160 G HA3 0.767 4.726 3.960 -0.001 0.000 0.188 160 G C -0.499 174.087 174.900 -0.522 0.000 1.126 160 G CA -0.223 44.699 45.100 -0.296 0.000 0.796 160 G HN 0.636 nan 8.290 nan 0.000 0.631 161 I N -2.731 117.462 120.570 -0.629 0.000 2.994 161 I HA 0.762 4.932 4.170 -0.001 0.000 0.306 161 I C -1.454 174.514 176.117 -0.248 0.000 1.195 161 I CA -1.188 59.822 61.300 -0.484 0.000 1.001 161 I CB 2.630 40.222 38.000 -0.680 0.000 1.244 161 I HN 0.235 nan 8.210 nan 0.000 0.437 162 K N 2.912 123.234 120.400 -0.130 0.000 2.259 162 K HA 0.816 5.135 4.320 -0.001 0.000 0.252 162 K C -1.455 175.154 176.600 0.015 0.000 0.936 162 K CA -0.822 55.447 56.287 -0.030 0.000 0.810 162 K CB 2.832 35.337 32.500 0.009 0.000 1.143 162 K HN 0.464 nan 8.250 nan 0.000 0.427 163 V N 2.449 122.409 119.914 0.077 0.000 2.760 163 V HA 0.435 4.555 4.120 -0.001 0.000 0.309 163 V C -0.859 175.319 176.094 0.140 0.000 1.077 163 V CA -1.005 61.387 62.300 0.154 0.000 0.910 163 V CB 2.055 34.027 31.823 0.247 0.000 1.008 163 V HN 0.786 nan 8.190 nan 0.000 0.424 164 N N 3.382 122.202 118.700 0.200 0.000 2.264 164 N HA 0.800 5.540 4.740 -0.001 0.000 0.288 164 N C -1.453 174.176 175.510 0.198 0.000 1.094 164 N CA -0.198 52.859 53.050 0.011 0.000 0.817 164 N CB 3.170 41.653 38.487 -0.006 0.000 1.604 164 N HN 0.701 nan 8.380 nan 0.000 0.473 165 F N -1.197 118.705 119.950 -0.079 0.000 2.799 165 F HA 0.490 5.017 4.527 -0.001 0.000 0.316 165 F C -1.726 173.992 175.800 -0.137 0.000 1.155 165 F CA -1.147 56.822 58.000 -0.052 0.000 0.916 165 F CB 1.014 39.953 39.000 -0.101 0.000 1.294 165 F HN 0.061 nan 8.300 nan 0.000 0.447 166 K N 2.914 123.355 120.400 0.068 0.000 2.376 166 K HA 0.632 4.952 4.320 -0.001 0.000 0.257 166 K C -1.272 175.245 176.600 -0.139 0.000 0.939 166 K CA -0.799 55.445 56.287 -0.072 0.000 0.809 166 K CB 2.473 34.946 32.500 -0.045 0.000 1.121 166 K HN 0.464 nan 8.250 nan 0.000 0.425 167 I N 2.797 123.178 120.570 -0.315 0.000 2.440 167 I HA 0.256 4.425 4.170 -0.001 0.000 0.294 167 I C 0.230 176.102 176.117 -0.407 0.000 0.995 167 I CA -0.560 60.345 61.300 -0.658 0.000 1.306 167 I CB 1.145 38.718 38.000 -0.711 0.000 1.407 167 I HN 0.486 nan 8.210 nan 0.000 0.501 168 R N 5.018 125.403 120.500 -0.192 0.000 2.246 168 R HA 0.377 4.716 4.340 -0.001 0.000 0.332 168 R C -0.876 175.299 176.300 -0.209 0.000 0.974 168 R CA -0.569 55.469 56.100 -0.102 0.000 0.837 168 R CB 0.776 31.098 30.300 0.037 0.000 1.145 168 R HN 0.560 nan 8.270 nan 0.000 0.467 169 H N 1.618 120.686 119.070 -0.003 0.000 2.597 169 H HA 0.199 4.754 4.556 -0.001 0.000 0.303 169 H C -0.293 175.050 175.328 0.025 0.000 1.057 169 H CA -0.881 55.166 56.048 -0.002 0.000 1.261 169 H CB 0.873 30.681 29.762 0.077 0.000 1.397 169 H HN 0.316 nan 8.280 nan 0.000 0.461 170 N N 3.311 122.090 118.700 0.132 0.000 2.513 170 N HA 0.039 4.778 4.740 -0.001 0.000 0.268 170 N C -0.202 175.371 175.510 0.105 0.000 1.180 170 N CA 0.019 53.126 53.050 0.095 0.000 0.948 170 N CB 0.763 39.293 38.487 0.071 0.000 1.083 170 N HN 0.439 nan 8.380 nan 0.000 0.455 171 I N 1.283 121.904 120.570 0.084 0.000 2.577 171 I HA 0.082 4.251 4.170 -0.001 0.000 0.305 171 I C 1.880 178.034 176.117 0.062 0.000 0.986 171 I CA -0.627 60.717 61.300 0.073 0.000 1.189 171 I CB 1.200 39.238 38.000 0.064 0.000 1.355 171 I HN 0.630 nan 8.210 nan 0.000 0.476 172 E N 2.009 122.244 120.200 0.058 0.000 2.333 172 E HA -0.232 4.117 4.350 -0.001 0.000 0.198 172 E C 0.362 176.987 176.600 0.042 0.000 1.007 172 E CA 1.196 57.628 56.400 0.052 0.000 0.845 172 E CB -0.128 29.602 29.700 0.050 0.000 0.766 172 E HN 0.693 nan 8.360 nan 0.000 0.507 173 D N 0.018 120.442 120.400 0.039 0.000 2.340 173 D HA 0.066 4.705 4.640 -0.001 0.000 0.220 173 D C 1.351 177.670 176.300 0.031 0.000 1.039 173 D CA 0.640 54.660 54.000 0.032 0.000 0.866 173 D CB 0.374 41.192 40.800 0.030 0.000 0.913 173 D HN 0.337 nan 8.370 nan 0.000 0.523 174 G N -0.105 108.717 108.800 0.036 0.000 2.159 174 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.227 174 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.227 174 G C 0.341 175.261 174.900 0.033 0.000 0.986 174 G CA 0.309 45.429 45.100 0.033 0.000 0.651 174 G HN 0.799 nan 8.290 nan 0.000 0.523 175 S N -1.113 114.609 115.700 0.038 0.000 2.713 175 S HA 0.833 5.302 4.470 -0.001 0.000 0.283 175 S C -0.055 174.575 174.600 0.050 0.000 1.161 175 S CA -0.396 57.828 58.200 0.039 0.000 0.999 175 S CB 2.755 65.978 63.200 0.038 0.000 1.039 175 S HN 0.974 nan 8.310 nan 0.000 0.548 176 V N 1.860 121.804 119.914 0.050 0.000 2.513 176 V HA 0.522 4.641 4.120 -0.001 0.000 0.299 176 V C -0.477 175.666 176.094 0.082 0.000 1.035 176 V CA -0.581 61.756 62.300 0.062 0.000 0.889 176 V CB 1.450 33.298 31.823 0.041 0.000 0.988 176 V HN 0.958 nan 8.190 nan 0.000 0.440 177 Q N 4.020 123.897 119.800 0.129 0.000 2.347 177 Q HA 0.520 4.859 4.340 -0.001 0.000 0.262 177 Q C -1.335 174.772 176.000 0.177 0.000 0.980 177 Q CA -0.333 55.573 55.803 0.172 0.000 0.867 177 Q CB 1.363 30.236 28.738 0.225 0.000 1.242 177 Q HN 0.536 nan 8.270 nan 0.000 0.453 178 L N 2.920 124.209 121.223 0.110 0.000 2.395 178 L HA 0.710 5.049 4.340 -0.001 0.000 0.269 178 L C -0.331 176.545 176.870 0.009 0.000 1.133 178 L CA 0.030 54.891 54.840 0.035 0.000 0.812 178 L CB 1.319 43.385 42.059 0.012 0.000 1.125 178 L HN 0.826 nan 8.230 nan 0.000 0.452 179 A N 2.194 124.945 122.820 -0.115 0.000 2.545 179 A HA 0.380 4.699 4.320 -0.001 0.000 0.300 179 A C -0.796 176.696 177.584 -0.154 0.000 1.252 179 A CA -0.632 51.199 52.037 -0.342 0.000 0.753 179 A CB 0.172 18.883 19.000 -0.481 0.000 1.144 179 A HN 0.582 nan 8.150 nan 0.000 0.457 180 D N 1.779 122.094 120.400 -0.141 0.000 2.338 180 D HA 0.270 4.909 4.640 -0.001 0.000 0.255 180 D C -0.407 175.767 176.300 -0.211 0.000 1.237 180 D CA 0.536 54.478 54.000 -0.098 0.000 0.883 180 D CB 0.143 40.979 40.800 0.060 0.000 1.087 180 D HN 0.533 nan 8.370 nan 0.000 0.485 181 H N 2.967 121.647 119.070 -0.650 0.000 2.562 181 H HA 0.269 4.824 4.556 -0.001 0.000 0.314 181 H C -0.674 174.181 175.328 -0.788 0.000 1.079 181 H CA -0.133 55.474 56.048 -0.734 0.000 1.349 181 H CB 0.379 29.296 29.762 -1.408 0.000 1.432 181 H HN 0.324 nan 8.280 nan 0.000 0.479 182 Y N 1.880 122.086 120.300 -0.156 0.000 2.328 182 Y HA 0.288 4.837 4.550 -0.001 0.000 0.337 182 Y C 0.249 176.123 175.900 -0.043 0.000 0.966 182 Y CA -0.572 57.496 58.100 -0.054 0.000 1.136 182 Y CB 1.329 39.811 38.460 0.036 0.000 1.170 182 Y HN 0.560 nan 8.280 nan 0.000 0.470 183 Q N 3.783 123.641 119.800 0.096 0.000 2.389 183 Q HA 0.514 4.853 4.340 -0.001 0.000 0.277 183 Q C -1.701 174.360 176.000 0.102 0.000 1.082 183 Q CA -0.978 54.891 55.803 0.110 0.000 0.810 183 Q CB 2.687 31.520 28.738 0.159 0.000 1.374 183 Q HN 0.783 nan 8.270 nan 0.000 0.422 184 Q N 3.010 122.866 119.800 0.093 0.000 2.359 184 Q HA 0.527 4.866 4.340 -0.001 0.000 0.274 184 Q C -1.681 174.353 176.000 0.057 0.000 1.074 184 Q CA -0.720 55.111 55.803 0.046 0.000 0.810 184 Q CB 2.153 30.918 28.738 0.045 0.000 1.342 184 Q HN 0.729 nan 8.270 nan 0.000 0.427 185 N N 2.051 120.734 118.700 -0.029 0.000 2.295 185 N HA 0.426 5.165 4.740 -0.001 0.000 0.293 185 N C -1.526 173.986 175.510 0.003 0.000 1.040 185 N CA -0.422 52.640 53.050 0.021 0.000 0.840 185 N CB 2.347 40.773 38.487 -0.102 0.000 1.468 185 N HN 0.797 nan 8.380 nan 0.000 0.478 186 T N -1.208 113.471 114.554 0.209 0.000 2.886 186 T HA 0.481 4.831 4.350 -0.001 0.000 0.292 186 T C -3.031 171.882 174.700 0.354 0.000 1.012 186 T CA -1.986 60.254 62.100 0.233 0.000 0.982 186 T CB 2.394 71.348 68.868 0.144 0.000 1.018 186 T HN 0.175 nan 8.240 nan 0.000 0.451 187 P HA 0.295 nan 4.420 nan 0.000 0.271 187 P C 0.660 178.067 177.300 0.179 0.000 1.216 187 P CA -0.510 62.746 63.100 0.260 0.000 0.776 187 P CB 1.217 33.018 31.700 0.168 0.000 0.881 188 I N 1.019 121.681 120.570 0.152 0.000 2.333 188 I HA -0.030 4.139 4.170 -0.001 0.000 0.246 188 I C 1.678 177.841 176.117 0.077 0.000 1.106 188 I CA 1.054 62.417 61.300 0.105 0.000 1.411 188 I CB -0.569 37.482 38.000 0.085 0.000 1.082 188 I HN 0.439 nan 8.210 nan 0.000 0.420 189 G N -0.241 108.600 108.800 0.067 0.000 2.562 189 G HA2 0.083 4.043 3.960 -0.001 0.000 0.275 189 G HA3 0.083 4.043 3.960 -0.001 0.000 0.275 189 G C -0.119 174.810 174.900 0.048 0.000 1.196 189 G CA -0.243 44.885 45.100 0.047 0.000 0.908 189 G HN 0.095 nan 8.290 nan 0.000 0.524 190 D N -0.323 120.099 120.400 0.036 0.000 2.369 190 D HA 0.128 4.767 4.640 -0.001 0.000 0.211 190 D C 1.605 177.922 176.300 0.027 0.000 1.077 190 D CA 0.115 54.136 54.000 0.035 0.000 0.842 190 D CB 0.569 41.387 40.800 0.031 0.000 0.947 190 D HN 0.434 nan 8.370 nan 0.000 0.509 191 G N 1.884 110.696 108.800 0.020 0.000 2.651 191 G HA2 0.305 4.264 3.960 -0.001 0.000 0.260 191 G HA3 0.305 4.264 3.960 -0.001 0.000 0.260 191 G C -2.178 172.728 174.900 0.010 0.000 1.216 191 G CA -0.684 44.422 45.100 0.011 0.000 0.913 191 G HN -0.057 nan 8.290 nan 0.000 0.535 192 P HA 0.261 nan 4.420 nan 0.000 0.268 192 P C -0.046 177.247 177.300 -0.012 0.000 1.205 192 P CA -0.125 62.977 63.100 0.002 0.000 0.771 192 P CB 1.097 32.794 31.700 -0.005 0.000 0.858 193 V N 0.290 120.204 119.914 -0.000 0.000 3.074 193 V HA 0.526 4.646 4.120 -0.001 0.000 0.314 193 V C -0.407 175.685 176.094 -0.003 0.000 1.117 193 V CA -1.348 60.933 62.300 -0.031 0.000 1.014 193 V CB 1.675 33.478 31.823 -0.034 0.000 1.057 193 V HN 0.253 nan 8.190 nan 0.000 0.438 194 L N 2.406 123.606 121.223 -0.038 0.000 2.319 194 L HA 0.456 4.795 4.340 -0.001 0.000 0.280 194 L C -0.469 176.452 176.870 0.084 0.000 1.099 194 L CA -0.183 54.642 54.840 -0.025 0.000 0.828 194 L CB 0.943 42.937 42.059 -0.108 0.000 1.150 194 L HN 0.506 nan 8.230 nan 0.000 0.442 195 L N 6.295 127.555 121.223 0.061 0.000 2.272 195 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 195 L C -1.951 174.970 176.870 0.085 0.000 1.032 195 L CA -1.740 53.146 54.840 0.076 0.000 0.810 195 L CB 1.500 43.589 42.059 0.051 0.000 1.205 195 L HN 0.418 nan 8.230 nan 0.000 0.422 196 P HA 0.248 nan 4.420 nan 0.000 0.282 196 P C -1.138 176.356 177.300 0.323 0.000 1.259 196 P CA -0.659 62.636 63.100 0.324 0.000 0.826 196 P CB 1.361 33.300 31.700 0.398 0.000 1.064 197 D N 0.622 121.288 120.400 0.443 0.000 2.358 197 D HA 0.120 4.759 4.640 -0.001 0.000 0.244 197 D C 0.195 176.641 176.300 0.243 0.000 1.163 197 D CA 0.155 54.297 54.000 0.236 0.000 0.945 197 D CB 0.077 40.984 40.800 0.178 0.000 1.152 197 D HN 0.254 nan 8.370 nan 0.000 0.451 198 N N 1.471 120.284 118.700 0.187 0.000 2.412 198 N HA 0.072 4.811 4.740 -0.001 0.000 0.254 198 N C 0.169 175.830 175.510 0.252 0.000 1.232 198 N CA 0.577 53.735 53.050 0.180 0.000 0.880 198 N CB 0.286 38.855 38.487 0.137 0.000 1.076 198 N HN 0.440 nan 8.380 nan 0.000 0.458 199 H N -0.851 118.294 119.070 0.126 0.000 3.001 199 H HA 0.409 4.964 4.556 -0.001 0.000 0.266 199 H C -1.300 174.148 175.328 0.200 0.000 1.532 199 H CA -0.855 55.247 56.048 0.090 0.000 1.187 199 H CB 0.661 30.377 29.762 -0.077 0.000 1.881 199 H HN 0.548 nan 8.280 nan 0.000 0.643 200 Y N -0.543 119.746 120.300 -0.019 0.000 2.615 200 Y HA 0.713 5.262 4.550 -0.001 0.000 0.341 200 Y C -1.789 174.036 175.900 -0.126 0.000 1.089 200 Y CA -1.418 56.561 58.100 -0.202 0.000 1.049 200 Y CB 1.611 39.844 38.460 -0.378 0.000 1.296 200 Y HN 0.510 nan 8.280 nan 0.000 0.470 201 L N 2.322 123.504 121.223 -0.069 0.000 2.346 201 L HA 0.606 4.945 4.340 -0.001 0.000 0.276 201 L C -0.319 176.537 176.870 -0.024 0.000 1.006 201 L CA -1.034 53.739 54.840 -0.110 0.000 0.817 201 L CB 2.120 44.109 42.059 -0.117 0.000 1.272 201 L HN 0.799 nan 8.230 nan 0.000 0.421 202 S N 1.440 117.131 115.700 -0.015 0.000 2.433 202 S HA 0.608 5.077 4.470 -0.001 0.000 0.310 202 S C -0.246 174.352 174.600 -0.003 0.000 1.097 202 S CA -0.488 57.727 58.200 0.025 0.000 1.103 202 S CB 0.812 64.048 63.200 0.061 0.000 0.992 202 S HN 0.691 nan 8.310 nan 0.000 0.469 203 T N 2.729 117.280 114.554 -0.005 0.000 2.885 203 T HA 0.658 5.007 4.350 -0.001 0.000 0.285 203 T C -0.962 173.776 174.700 0.063 0.000 1.019 203 T CA -0.831 61.286 62.100 0.028 0.000 1.010 203 T CB 1.460 70.338 68.868 0.016 0.000 1.022 203 T HN 0.629 nan 8.240 nan 0.000 0.466 204 Q N 1.098 120.965 119.800 0.112 0.000 2.331 204 Q HA 0.606 4.946 4.340 -0.001 0.000 0.272 204 Q C -1.420 174.660 176.000 0.133 0.000 1.062 204 Q CA -0.959 54.924 55.803 0.133 0.000 0.806 204 Q CB 2.796 31.630 28.738 0.160 0.000 1.312 204 Q HN 0.787 nan 8.270 nan 0.000 0.431 205 S N 0.822 116.597 115.700 0.125 0.000 2.571 205 S HA 0.744 5.213 4.470 -0.001 0.000 0.284 205 S C -1.231 173.392 174.600 0.038 0.000 1.128 205 S CA -0.731 57.481 58.200 0.020 0.000 0.970 205 S CB 1.814 64.899 63.200 -0.191 0.000 1.039 205 S HN 0.658 nan 8.310 nan 0.000 0.485 206 A N 3.556 126.376 122.820 -0.000 0.000 2.303 206 A HA 0.801 5.121 4.320 -0.001 0.000 0.320 206 A C -0.697 176.861 177.584 -0.042 0.000 1.192 206 A CA -0.639 51.403 52.037 0.009 0.000 0.821 206 A CB 0.386 19.405 19.000 0.031 0.000 1.188 206 A HN 0.791 nan 8.150 nan 0.000 0.492 207 L N 2.380 123.556 121.223 -0.077 0.000 2.325 207 L HA 0.779 5.118 4.340 -0.001 0.000 0.278 207 L C 0.482 177.350 176.870 -0.005 0.000 1.023 207 L CA -0.417 54.317 54.840 -0.178 0.000 0.811 207 L CB 1.806 43.502 42.059 -0.604 0.000 1.249 207 L HN 0.958 nan 8.230 nan 0.000 0.431 208 S N 1.195 116.971 115.700 0.126 0.000 2.757 208 S HA 0.666 5.136 4.470 -0.001 0.000 0.285 208 S C -1.444 173.261 174.600 0.176 0.000 1.196 208 S CA -1.087 57.244 58.200 0.219 0.000 0.856 208 S CB 2.466 65.724 63.200 0.097 0.000 1.212 208 S HN 0.381 nan 8.310 nan 0.000 0.516 209 K N 1.033 121.488 120.400 0.091 0.000 2.375 209 K HA 0.534 4.853 4.320 -0.001 0.000 0.249 209 K C -1.753 174.966 176.600 0.197 0.000 0.942 209 K CA -0.508 55.820 56.287 0.070 0.000 0.806 209 K CB 1.781 34.253 32.500 -0.047 0.000 1.227 209 K HN 0.815 nan 8.250 nan 0.000 0.430 210 D N 3.273 123.917 120.400 0.408 0.000 2.316 210 D HA 0.147 4.787 4.640 -0.001 0.000 0.245 210 D C -1.408 174.908 176.300 0.027 0.000 1.171 210 D CA -2.004 52.038 54.000 0.069 0.000 0.856 210 D CB 1.233 41.958 40.800 -0.124 0.000 1.090 210 D HN 0.100 nan 8.370 nan 0.000 0.476 211 P HA -0.084 nan 4.420 nan 0.000 0.223 211 P C 0.197 177.481 177.300 -0.027 0.000 1.151 211 P CA 0.837 63.938 63.100 0.002 0.000 0.787 211 P CB 0.301 32.000 31.700 -0.002 0.000 0.788 212 N N -0.543 118.122 118.700 -0.057 0.000 2.353 212 N HA -0.008 4.731 4.740 -0.001 0.000 0.185 212 N C 0.398 175.846 175.510 -0.104 0.000 1.098 212 N CA -0.132 52.875 53.050 -0.070 0.000 0.872 212 N CB 0.015 38.461 38.487 -0.069 0.000 0.970 212 N HN 0.094 nan 8.380 nan 0.000 0.467 213 E N 1.505 121.602 120.200 -0.172 0.000 2.130 213 E HA 0.123 4.472 4.350 -0.001 0.000 0.284 213 E C 0.223 176.736 176.600 -0.145 0.000 1.018 213 E CA -0.023 56.222 56.400 -0.258 0.000 0.817 213 E CB 0.721 30.015 29.700 -0.678 0.000 1.078 213 E HN -0.010 nan 8.360 nan 0.000 0.396 214 K N 3.134 123.487 120.400 -0.077 0.000 2.305 214 K HA 0.106 4.425 4.320 -0.001 0.000 0.199 214 K C 0.323 176.939 176.600 0.027 0.000 1.047 214 K CA 0.333 56.611 56.287 -0.014 0.000 0.976 214 K CB 0.261 32.754 32.500 -0.011 0.000 0.765 214 K HN 0.365 nan 8.250 nan 0.000 0.474 215 R N 1.303 121.812 120.500 0.015 0.000 2.649 215 R HA 0.049 4.389 4.340 -0.001 0.000 0.270 215 R C -0.124 176.304 176.300 0.212 0.000 1.105 215 R CA -0.618 55.535 56.100 0.088 0.000 1.193 215 R CB 0.284 30.628 30.300 0.075 0.000 1.120 215 R HN -0.067 nan 8.270 nan 0.000 0.561 216 D N 1.516 122.064 120.400 0.246 0.000 2.417 216 D HA 0.016 4.655 4.640 -0.001 0.000 0.250 216 D C -0.483 176.089 176.300 0.453 0.000 1.166 216 D CA 0.696 54.914 54.000 0.363 0.000 0.881 216 D CB 0.380 41.394 40.800 0.356 0.000 1.164 216 D HN 0.548 nan 8.370 nan 0.000 0.467 217 H N 1.287 120.334 119.070 -0.039 0.000 2.932 217 H HA 0.482 5.037 4.556 -0.001 0.000 0.307 217 H C -1.628 173.051 175.328 -1.081 0.000 1.391 217 H CA -1.095 54.656 56.048 -0.495 0.000 1.130 217 H CB 0.780 30.403 29.762 -0.232 0.000 1.836 217 H HN 0.430 nan 8.280 nan 0.000 0.522 218 M N 2.020 121.051 119.600 -0.948 0.000 2.322 218 M HA 0.460 4.939 4.480 -0.001 0.000 0.286 218 M C -2.044 174.198 176.300 -0.096 0.000 1.111 218 M CA -0.772 54.178 55.300 -0.584 0.000 0.941 218 M CB 2.167 34.387 32.600 -0.633 0.000 1.671 218 M HN 0.395 nan 8.290 nan 0.000 0.470 219 V N 5.071 124.981 119.914 -0.006 0.000 2.427 219 V HA 0.618 4.737 4.120 -0.001 0.000 0.286 219 V C -0.913 175.193 176.094 0.019 0.000 1.034 219 V CA -0.700 61.603 62.300 0.006 0.000 0.893 219 V CB 1.592 33.425 31.823 0.017 0.000 0.982 219 V HN 0.768 nan 8.190 nan 0.000 0.452 220 L N 6.022 127.257 121.223 0.019 0.000 2.386 220 L HA 0.787 5.126 4.340 -0.001 0.000 0.271 220 L C -1.357 175.486 176.870 -0.045 0.000 0.993 220 L CA -0.447 54.406 54.840 0.022 0.000 0.819 220 L CB 1.791 43.949 42.059 0.166 0.000 1.294 220 L HN 0.571 nan 8.230 nan 0.000 0.414 221 L N 3.488 124.666 121.223 -0.075 0.000 2.385 221 L HA 0.754 5.093 4.340 -0.001 0.000 0.273 221 L C -0.817 175.959 176.870 -0.157 0.000 0.990 221 L CA 0.103 54.856 54.840 -0.145 0.000 0.821 221 L CB 2.091 44.056 42.059 -0.156 0.000 1.279 221 L HN 0.685 nan 8.230 nan 0.000 0.412 222 E N 3.521 123.586 120.200 -0.224 0.000 2.312 222 E HA 0.668 5.017 4.350 -0.001 0.000 0.267 222 E C -1.637 174.790 176.600 -0.288 0.000 0.894 222 E CA -0.448 55.860 56.400 -0.154 0.000 0.773 222 E CB 2.489 32.146 29.700 -0.071 0.000 1.241 222 E HN 0.409 nan 8.360 nan 0.000 0.432 223 F N 0.234 120.194 119.950 0.017 0.000 2.529 223 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 223 F C -0.481 175.328 175.800 0.014 0.000 1.118 223 F CA -0.827 57.191 58.000 0.029 0.000 0.915 223 F CB 2.197 41.214 39.000 0.028 0.000 1.161 223 F HN 0.253 nan 8.300 nan 0.000 0.445 224 V N 2.317 122.355 119.914 0.207 0.000 2.733 224 V HA 0.653 4.772 4.120 -0.001 0.000 0.306 224 V C -0.770 175.352 176.094 0.047 0.000 1.084 224 V CA -0.642 61.709 62.300 0.085 0.000 0.905 224 V CB 2.333 34.171 31.823 0.025 0.000 1.010 224 V HN 0.776 nan 8.190 nan 0.000 0.424 225 T N 3.132 117.671 114.554 -0.025 0.000 2.916 225 T HA 0.734 5.083 4.350 -0.001 0.000 0.298 225 T C -0.045 174.516 174.700 -0.232 0.000 1.031 225 T CA -0.274 61.766 62.100 -0.100 0.000 0.993 225 T CB 1.906 70.737 68.868 -0.061 0.000 1.045 225 T HN 1.008 nan 8.240 nan 0.000 0.454 226 A N 1.964 124.531 122.820 -0.422 0.000 2.351 226 A HA 0.895 5.214 4.320 -0.001 0.000 0.257 226 A C 0.293 177.594 177.584 -0.473 0.000 1.087 226 A CA -0.189 51.503 52.037 -0.575 0.000 0.798 226 A CB 0.130 18.401 19.000 -1.216 0.000 1.033 226 A HN 1.251 nan 8.150 nan 0.000 0.488 227 A N -0.589 121.877 122.820 -0.591 0.000 2.529 227 A HA 0.800 5.119 4.320 -0.001 0.000 0.296 227 A C 0.638 177.846 177.584 -0.626 0.000 1.205 227 A CA -0.016 51.676 52.037 -0.574 0.000 0.671 227 A CB 0.222 18.878 19.000 -0.574 0.000 1.301 227 A HN 2.639 nan 8.150 nan 0.000 0.450 228 G N -1.448 107.166 108.800 -0.309 0.000 2.176 228 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.232 228 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.232 228 G C -0.125 174.790 174.900 0.025 0.000 0.986 228 G CA 0.292 45.369 45.100 -0.039 0.000 0.643 228 G HN 1.045 nan 8.290 nan 0.000 0.522 229 I N 1.719 122.256 120.570 -0.055 0.000 2.418 229 I HA 0.468 4.637 4.170 -0.001 0.000 0.287 229 I C 0.983 177.097 176.117 -0.004 0.000 1.008 229 I CA -0.004 61.222 61.300 -0.124 0.000 1.104 229 I CB 2.167 39.916 38.000 -0.419 0.000 1.264 229 I HN 0.175 nan 8.210 nan 0.000 0.438 230 T N 0.744 115.309 114.554 0.019 0.000 3.200 230 T HA 0.240 4.590 4.350 -0.001 0.000 0.284 230 T C 0.337 175.067 174.700 0.050 0.000 1.009 230 T CA -0.300 61.820 62.100 0.035 0.000 0.907 230 T CB -0.392 68.475 68.868 -0.000 0.000 1.120 230 T HN 0.605 nan 8.240 nan 0.000 0.534 231 H N 0.000 119.111 119.070 0.069 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 231 H CA 0.000 56.087 56.048 0.065 0.000 1.023 231 H CB 0.000 29.791 29.762 0.049 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496