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 1j1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITFDAGN ATINKYATFM ESLRNEAKDP SLKcYGIPML PNTNSTIKYL DATA SEQUENCE LVKLQGASLK TITLMLRRNN LYVMGYSDPY DNKcRYHIFN DIKGTEYSDV DATA SEQUENCE ENTLcPSSNP RVAKPINYNG LYPTLEKKAG VTSRNEVQLG IQILSSDIGK DATA SEQUENCE ISGQGSFTEK IEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKV DATA SEQUENCE LDLEENWGKI STAIHNSKNG ALPKPLELKN ADGTKWIVLR VDEIKPDVGL DATA SEQUENCE LNYVNGTcQA T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.147 176.117 0.051 0.000 1.063 1 I CA 0.000 61.326 61.300 0.044 0.000 1.566 1 I CB 0.000 38.025 38.000 0.042 0.000 1.214 2 N N 0.545 119.275 118.700 0.050 0.000 2.353 2 N HA 0.121 4.863 4.740 0.003 0.000 0.248 2 N C -0.327 175.224 175.510 0.069 0.000 1.240 2 N CA -0.078 53.005 53.050 0.055 0.000 0.862 2 N CB 0.190 38.710 38.487 0.055 0.000 1.086 2 N HN 0.604 nan 8.380 nan 0.000 0.453 3 T N 1.868 116.465 114.554 0.071 0.000 2.853 3 T HA 0.148 4.500 4.350 0.003 0.000 0.298 3 T C 0.381 175.145 174.700 0.105 0.000 0.978 3 T CA -0.090 62.062 62.100 0.086 0.000 1.152 3 T CB -0.121 68.791 68.868 0.074 0.000 0.914 3 T HN 0.331 nan 8.240 nan 0.000 0.539 4 I N 3.789 124.445 120.570 0.144 0.000 2.352 4 I HA 0.210 4.382 4.170 0.003 0.000 0.290 4 I C 0.939 177.174 176.117 0.197 0.000 1.036 4 I CA 0.159 61.579 61.300 0.200 0.000 1.336 4 I CB 0.870 39.031 38.000 0.268 0.000 1.407 4 I HN 0.536 nan 8.210 nan 0.000 0.497 5 T N 6.730 121.365 114.554 0.136 0.000 2.859 5 T HA 0.540 4.892 4.350 0.003 0.000 0.281 5 T C -0.863 173.821 174.700 -0.026 0.000 1.005 5 T CA -0.375 61.754 62.100 0.049 0.000 1.025 5 T CB 0.816 69.700 68.868 0.028 0.000 0.977 5 T HN 0.321 nan 8.240 nan 0.000 0.458 6 F N 2.468 122.203 119.950 -0.360 0.000 2.539 6 F HA 0.403 4.932 4.527 0.003 0.000 0.318 6 F C -0.928 174.738 175.800 -0.223 0.000 1.135 6 F CA -1.019 56.699 58.000 -0.471 0.000 0.915 6 F CB 1.455 39.779 39.000 -1.128 0.000 1.176 6 F HN 0.383 nan 8.300 nan 0.000 0.440 7 D N 5.005 124.905 120.400 -0.834 0.000 2.428 7 D HA 0.348 4.990 4.640 0.003 0.000 0.221 7 D C 0.641 176.350 176.300 -0.986 0.000 1.123 7 D CA 0.138 53.730 54.000 -0.679 0.000 0.869 7 D CB 1.707 42.294 40.800 -0.355 0.000 1.032 7 D HN 0.665 nan 8.370 nan 0.000 0.506 8 A N 3.009 125.386 122.820 -0.738 0.000 2.066 8 A HA 0.095 4.417 4.320 0.003 0.000 0.218 8 A C 1.962 179.399 177.584 -0.246 0.000 1.157 8 A CA 1.244 53.018 52.037 -0.439 0.000 0.670 8 A CB -0.280 18.634 19.000 -0.143 0.000 0.804 8 A HN 0.590 nan 8.150 nan 0.000 0.453 9 G N -0.630 108.042 108.800 -0.213 0.000 2.430 9 G HA2 -0.102 3.860 3.960 0.003 0.000 0.216 9 G HA3 -0.102 3.860 3.960 0.003 0.000 0.216 9 G C 0.775 175.614 174.900 -0.102 0.000 1.146 9 G CA 0.850 45.873 45.100 -0.128 0.000 0.793 9 G HN 0.504 nan 8.290 nan 0.000 0.537 10 N N 0.297 118.922 118.700 -0.125 0.000 2.818 10 N HA 0.518 5.260 4.740 0.003 0.000 0.301 10 N C -0.236 175.249 175.510 -0.042 0.000 1.821 10 N CA -0.291 52.720 53.050 -0.064 0.000 0.930 10 N CB 0.531 38.984 38.487 -0.057 0.000 1.263 10 N HN 0.242 nan 8.380 nan 0.000 0.487 11 A N 0.222 123.047 122.820 0.008 0.000 2.293 11 A HA 0.751 5.073 4.320 0.003 0.000 0.302 11 A C 0.416 178.209 177.584 0.348 0.000 1.119 11 A CA -0.265 51.875 52.037 0.172 0.000 0.823 11 A CB 0.497 19.672 19.000 0.292 0.000 1.097 11 A HN 0.435 nan 8.150 nan 0.000 0.491 12 T N -1.607 113.151 114.554 0.340 0.000 2.887 12 T HA 0.540 4.892 4.350 0.003 0.000 0.292 12 T C 0.979 175.504 174.700 -0.291 0.000 1.087 12 T CA -0.514 61.639 62.100 0.088 0.000 1.009 12 T CB 0.570 69.448 68.868 0.016 0.000 1.203 12 T HN 0.325 nan 8.240 nan 0.000 0.518 13 I N 1.199 121.265 120.570 -0.839 0.000 2.208 13 I HA -0.219 3.953 4.170 0.003 0.000 0.245 13 I C 2.072 178.079 176.117 -0.183 0.000 1.097 13 I CA 1.618 62.461 61.300 -0.762 0.000 1.363 13 I CB -0.545 37.130 38.000 -0.541 0.000 1.051 13 I HN 0.642 nan 8.210 nan 0.000 0.413 14 N N 0.816 119.454 118.700 -0.104 0.000 2.188 14 N HA -0.138 4.604 4.740 0.003 0.000 0.184 14 N C 1.665 177.227 175.510 0.088 0.000 1.018 14 N CA 0.882 53.931 53.050 -0.002 0.000 0.858 14 N CB -0.270 38.216 38.487 -0.003 0.000 0.989 14 N HN 0.199 nan 8.380 nan 0.000 0.426 15 K N 0.273 120.769 120.400 0.160 0.000 2.097 15 K HA -0.074 4.248 4.320 0.003 0.000 0.205 15 K C 1.854 178.706 176.600 0.419 0.000 1.050 15 K CA 0.763 57.222 56.287 0.286 0.000 0.938 15 K CB -0.708 31.994 32.500 0.336 0.000 0.718 15 K HN 0.325 nan 8.250 nan 0.000 0.442 16 Y N 1.618 122.101 120.300 0.306 0.000 2.200 16 Y HA -0.168 4.384 4.550 0.003 0.000 0.290 16 Y C 2.172 178.114 175.900 0.070 0.000 1.137 16 Y CA 1.405 59.579 58.100 0.123 0.000 1.163 16 Y CB -0.351 38.246 38.460 0.229 0.000 0.988 16 Y HN 0.066 nan 8.280 nan 0.000 0.518 17 A N -0.984 121.882 122.820 0.077 0.000 1.933 17 A HA -0.185 4.137 4.320 0.003 0.000 0.218 17 A C 2.254 179.803 177.584 -0.057 0.000 1.175 17 A CA 2.226 54.237 52.037 -0.043 0.000 0.628 17 A CB -1.304 17.700 19.000 0.007 0.000 0.814 17 A HN 0.478 nan 8.150 nan 0.000 0.444 18 T N -0.762 113.811 114.554 0.031 0.000 2.788 18 T HA -0.115 4.237 4.350 0.003 0.000 0.268 18 T C 1.583 176.320 174.700 0.062 0.000 1.044 18 T CA 1.534 63.666 62.100 0.053 0.000 1.139 18 T CB -0.370 68.562 68.868 0.106 0.000 0.867 18 T HN 0.504 nan 8.240 nan 0.000 0.454 19 F N 1.812 121.699 119.950 -0.105 0.000 2.102 19 F HA -0.059 4.470 4.527 0.003 0.000 0.298 19 F C 2.059 177.722 175.800 -0.229 0.000 1.105 19 F CA 1.135 59.043 58.000 -0.154 0.000 1.239 19 F CB -0.510 38.317 39.000 -0.288 0.000 0.991 19 F HN 0.016 nan 8.300 nan 0.000 0.474 20 M N 0.811 120.069 119.600 -0.569 0.000 2.117 20 M HA -0.187 4.295 4.480 0.003 0.000 0.262 20 M C 2.232 178.324 176.300 -0.347 0.000 1.065 20 M CA 2.106 57.036 55.300 -0.617 0.000 1.114 20 M CB -1.414 30.871 32.600 -0.524 0.000 1.361 20 M HN 0.464 nan 8.290 nan 0.000 0.408 21 E N -0.892 119.187 120.200 -0.202 0.000 2.150 21 E HA -0.091 4.261 4.350 0.003 0.000 0.193 21 E C 1.786 178.329 176.600 -0.095 0.000 0.985 21 E CA 1.546 57.875 56.400 -0.118 0.000 0.814 21 E CB -0.311 29.351 29.700 -0.064 0.000 0.752 21 E HN 0.292 nan 8.360 nan 0.000 0.466 22 S N 0.968 116.619 115.700 -0.082 0.000 2.368 22 S HA -0.101 4.371 4.470 0.003 0.000 0.224 22 S C 1.813 176.372 174.600 -0.067 0.000 1.029 22 S CA 0.969 59.151 58.200 -0.030 0.000 0.988 22 S CB -0.275 62.953 63.200 0.047 0.000 0.838 22 S HN 0.222 nan 8.310 nan 0.000 0.462 23 L N 2.139 123.254 121.223 -0.180 0.000 2.056 23 L HA 0.028 4.370 4.340 0.003 0.000 0.207 23 L C 2.212 179.000 176.870 -0.135 0.000 1.078 23 L CA 1.650 56.371 54.840 -0.198 0.000 0.749 23 L CB -0.439 41.354 42.059 -0.444 0.000 0.901 23 L HN 0.108 nan 8.230 nan 0.000 0.433 24 R N -0.661 119.752 120.500 -0.144 0.000 2.092 24 R HA -0.090 4.252 4.340 0.003 0.000 0.231 24 R C 1.886 178.159 176.300 -0.045 0.000 1.119 24 R CA 1.298 57.345 56.100 -0.089 0.000 0.970 24 R CB -0.471 29.776 30.300 -0.089 0.000 0.864 24 R HN 0.440 nan 8.270 nan 0.000 0.440 25 N N 0.474 119.150 118.700 -0.041 0.000 2.270 25 N HA -0.103 4.639 4.740 0.003 0.000 0.181 25 N C 1.482 176.989 175.510 -0.005 0.000 1.016 25 N CA 0.916 53.957 53.050 -0.016 0.000 0.870 25 N CB 0.030 38.510 38.487 -0.012 0.000 0.979 25 N HN 0.160 nan 8.380 nan 0.000 0.431 26 E N 0.725 120.921 120.200 -0.006 0.000 2.112 26 E HA 0.092 4.444 4.350 0.003 0.000 0.190 26 E C 1.774 178.380 176.600 0.009 0.000 0.979 26 E CA 0.420 56.825 56.400 0.008 0.000 0.814 26 E CB -0.187 29.525 29.700 0.020 0.000 0.762 26 E HN 0.285 nan 8.360 nan 0.000 0.460 27 A N 2.027 124.848 122.820 0.001 0.000 1.929 27 A HA -0.107 4.215 4.320 0.003 0.000 0.216 27 A C 1.383 178.980 177.584 0.021 0.000 1.176 27 A CA 0.746 52.790 52.037 0.012 0.000 0.628 27 A CB -0.462 18.542 19.000 0.006 0.000 0.816 27 A HN 0.217 nan 8.150 nan 0.000 0.444 28 K N 1.063 121.474 120.400 0.019 0.000 2.380 28 K HA 0.030 4.352 4.320 0.003 0.000 0.267 28 K C -0.808 175.807 176.600 0.025 0.000 0.990 28 K CA -0.214 56.091 56.287 0.030 0.000 0.946 28 K CB 0.409 32.923 32.500 0.024 0.000 0.937 28 K HN 0.216 nan 8.250 nan 0.000 0.491 29 D N 3.141 123.562 120.400 0.034 0.000 2.383 29 D HA 0.036 4.678 4.640 0.003 0.000 0.252 29 D C -1.291 175.023 176.300 0.024 0.000 1.166 29 D CA -1.943 52.073 54.000 0.026 0.000 0.879 29 D CB 1.277 42.104 40.800 0.045 0.000 1.164 29 D HN 0.400 nan 8.370 nan 0.000 0.462 30 P HA -0.134 nan 4.420 nan 0.000 0.220 30 P C 1.031 178.340 177.300 0.014 0.000 1.148 30 P CA 0.963 64.071 63.100 0.013 0.000 0.803 30 P CB 0.260 31.965 31.700 0.009 0.000 0.782 31 S N -2.018 113.693 115.700 0.017 0.000 2.497 31 S HA 0.109 4.581 4.470 0.003 0.000 0.221 31 S C 0.845 175.457 174.600 0.021 0.000 1.037 31 S CA -0.240 57.969 58.200 0.015 0.000 0.920 31 S CB -0.774 62.434 63.200 0.013 0.000 0.800 31 S HN -0.107 nan 8.310 nan 0.000 0.505 32 L N 2.853 124.099 121.223 0.038 0.000 2.410 32 L HA 0.546 4.888 4.340 0.003 0.000 0.273 32 L C 0.050 176.943 176.870 0.038 0.000 1.152 32 L CA 0.683 55.553 54.840 0.050 0.000 0.855 32 L CB 0.091 42.206 42.059 0.094 0.000 1.129 32 L HN 0.410 nan 8.230 nan 0.000 0.463 33 K N 2.427 122.841 120.400 0.022 0.000 2.610 33 K HA 0.484 4.806 4.320 0.003 0.000 0.267 33 K C -2.135 174.457 176.600 -0.014 0.000 0.943 33 K CA -0.510 55.785 56.287 0.014 0.000 0.862 33 K CB 1.348 33.851 32.500 0.005 0.000 1.376 33 K HN 0.577 nan 8.250 nan 0.000 0.412 34 c N 3.045 121.648 118.600 0.004 0.000 2.481 34 c HA 0.425 4.997 4.570 0.003 0.000 0.324 34 c C -0.692 173.433 174.090 0.058 0.000 1.170 34 c CA -0.597 55.706 56.329 -0.044 0.000 1.361 34 c CB -0.339 42.193 42.510 0.036 0.000 1.977 34 c HN 1.028 nan 8.230 nan 0.000 0.459 35 Y N 1.460 121.748 120.300 -0.020 0.000 3.721 35 Y HA -0.236 4.315 4.550 0.002 0.000 0.218 35 Y C 1.584 177.486 175.900 0.002 0.000 1.188 35 Y CA 2.179 60.273 58.100 -0.010 0.000 1.607 35 Y CB -1.539 36.916 38.460 -0.008 0.000 1.496 35 Y HN 1.474 nan 8.280 nan 0.000 0.626 36 G N -0.842 107.999 108.800 0.068 0.000 2.179 36 G HA2 -0.320 3.642 3.960 0.003 0.000 0.260 36 G HA3 -0.320 3.642 3.960 0.003 0.000 0.260 36 G C 0.101 175.036 174.900 0.059 0.000 0.977 36 G CA 0.024 45.156 45.100 0.054 0.000 0.641 36 G HN 0.515 nan 8.290 nan 0.000 0.533 37 I N 3.058 123.674 120.570 0.076 0.000 2.315 37 I HA 0.323 4.495 4.170 0.003 0.000 0.291 37 I C -1.665 174.484 176.117 0.053 0.000 1.006 37 I CA -2.484 58.857 61.300 0.068 0.000 1.265 37 I CB 1.561 39.613 38.000 0.086 0.000 1.387 37 I HN -0.100 nan 8.210 nan 0.000 0.475 38 P HA 0.085 nan 4.420 nan 0.000 0.271 38 P C -0.867 176.466 177.300 0.055 0.000 1.216 38 P CA -0.281 62.844 63.100 0.041 0.000 0.776 38 P CB 1.161 32.880 31.700 0.031 0.000 0.881 39 M N 2.944 122.580 119.600 0.060 0.000 2.578 39 M HA 0.364 4.846 4.480 0.003 0.000 0.321 39 M C -0.713 175.646 176.300 0.099 0.000 1.182 39 M CA -1.169 54.175 55.300 0.074 0.000 0.965 39 M CB 1.173 33.812 32.600 0.065 0.000 1.694 39 M HN 0.162 nan 8.290 nan 0.000 0.461 40 L N 4.570 125.869 121.223 0.126 0.000 2.436 40 L HA 0.441 4.783 4.340 0.003 0.000 0.265 40 L C -1.993 174.952 176.870 0.125 0.000 1.168 40 L CA -1.836 53.079 54.840 0.125 0.000 0.815 40 L CB 0.412 42.569 42.059 0.163 0.000 1.109 40 L HN 0.544 nan 8.230 nan 0.000 0.462 41 P HA 0.080 nan 4.420 nan 0.000 0.274 41 P C -1.123 175.999 177.300 -0.297 0.000 1.256 41 P CA -0.500 62.557 63.100 -0.071 0.000 0.795 41 P CB 0.659 32.316 31.700 -0.072 0.000 1.038 42 N N -0.476 117.832 118.700 -0.654 0.000 2.514 42 N HA 0.031 4.773 4.740 0.003 0.000 0.299 42 N C 0.988 176.273 175.510 -0.374 0.000 1.292 42 N CA -0.053 52.521 53.050 -0.793 0.000 0.963 42 N CB -1.352 36.314 38.487 -1.369 0.000 1.124 42 N HN 0.407 nan 8.380 nan 0.000 0.580 43 T N -3.580 110.800 114.554 -0.290 0.000 3.155 43 T HA -0.111 4.241 4.350 0.003 0.000 0.264 43 T C 0.432 175.037 174.700 -0.158 0.000 1.160 43 T CA 0.931 62.920 62.100 -0.185 0.000 1.075 43 T CB -1.138 67.650 68.868 -0.133 0.000 0.921 43 T HN 0.747 nan 8.240 nan 0.000 0.533 44 N N 1.096 119.698 118.700 -0.163 0.000 2.380 44 N HA 0.169 4.911 4.740 0.003 0.000 0.255 44 N C -0.161 175.282 175.510 -0.113 0.000 1.158 44 N CA -0.486 52.493 53.050 -0.119 0.000 0.878 44 N CB 0.233 38.662 38.487 -0.096 0.000 1.138 44 N HN 0.365 nan 8.380 nan 0.000 0.509 45 S N -1.923 113.699 115.700 -0.130 0.000 2.579 45 S HA 0.056 4.528 4.470 0.003 0.000 0.275 45 S C 1.157 175.710 174.600 -0.079 0.000 1.345 45 S CA -0.432 57.707 58.200 -0.102 0.000 1.031 45 S CB 0.913 64.049 63.200 -0.107 0.000 0.892 45 S HN 0.246 nan 8.310 nan 0.000 0.529 46 T N 1.490 116.012 114.554 -0.053 0.000 2.684 46 T HA -0.023 4.329 4.350 0.003 0.000 0.267 46 T C 0.677 175.359 174.700 -0.030 0.000 1.036 46 T CA 1.214 63.294 62.100 -0.034 0.000 1.148 46 T CB -0.466 68.390 68.868 -0.020 0.000 0.863 46 T HN 0.583 nan 8.240 nan 0.000 0.436 47 I N 1.201 121.751 120.570 -0.034 0.000 2.339 47 I HA 0.252 4.424 4.170 0.003 0.000 0.290 47 I C 0.812 176.873 176.117 -0.092 0.000 0.994 47 I CA -0.345 60.939 61.300 -0.027 0.000 1.191 47 I CB 2.008 40.010 38.000 0.004 0.000 1.343 47 I HN -0.056 nan 8.210 nan 0.000 0.458 48 K N 4.603 124.891 120.400 -0.187 0.000 2.352 48 K HA 0.170 4.492 4.320 0.003 0.000 0.194 48 K C -0.736 175.504 176.600 -0.599 0.000 1.038 48 K CA 0.565 56.578 56.287 -0.456 0.000 1.023 48 K CB 0.442 32.519 32.500 -0.705 0.000 0.840 48 K HN 0.382 nan 8.250 nan 0.000 0.519 49 Y N -0.042 120.272 120.300 0.024 0.000 2.570 49 Y HA 0.490 5.042 4.550 0.003 0.000 0.345 49 Y C -0.380 175.543 175.900 0.038 0.000 1.014 49 Y CA -1.175 56.946 58.100 0.035 0.000 1.063 49 Y CB 1.429 39.908 38.460 0.032 0.000 1.272 49 Y HN -0.283 nan 8.280 nan 0.000 0.477 50 L N 3.060 124.417 121.223 0.224 0.000 2.386 50 L HA 0.586 4.928 4.340 0.003 0.000 0.271 50 L C -1.209 175.748 176.870 0.144 0.000 0.993 50 L CA -0.826 54.102 54.840 0.147 0.000 0.819 50 L CB 2.166 44.290 42.059 0.108 0.000 1.294 50 L HN 0.441 nan 8.230 nan 0.000 0.414 51 L N 3.412 124.708 121.223 0.122 0.000 2.307 51 L HA 0.612 4.954 4.340 0.003 0.000 0.284 51 L C -0.734 176.218 176.870 0.136 0.000 1.023 51 L CA -0.811 54.099 54.840 0.116 0.000 0.810 51 L CB 2.139 44.252 42.059 0.091 0.000 1.231 51 L HN 0.252 nan 8.230 nan 0.000 0.423 52 V N 3.415 123.422 119.914 0.154 0.000 2.407 52 V HA 0.330 4.452 4.120 0.003 0.000 0.291 52 V C -0.186 176.003 176.094 0.158 0.000 1.018 52 V CA -0.745 61.672 62.300 0.196 0.000 0.842 52 V CB 1.806 33.787 31.823 0.263 0.000 0.996 52 V HN 0.631 nan 8.190 nan 0.000 0.426 53 K N 5.629 126.102 120.400 0.123 0.000 2.235 53 K HA 0.700 5.022 4.320 0.003 0.000 0.266 53 K C -1.271 175.358 176.600 0.048 0.000 0.980 53 K CA -0.555 55.783 56.287 0.085 0.000 0.849 53 K CB 1.076 33.614 32.500 0.063 0.000 1.098 53 K HN 0.619 nan 8.250 nan 0.000 0.445 54 L N 3.702 124.957 121.223 0.054 0.000 2.325 54 L HA 0.440 4.782 4.340 0.003 0.000 0.278 54 L C -0.332 176.525 176.870 -0.021 0.000 1.023 54 L CA -0.800 54.055 54.840 0.025 0.000 0.811 54 L CB 1.810 43.931 42.059 0.104 0.000 1.249 54 L HN 0.676 nan 8.230 nan 0.000 0.431 55 Q N 0.913 120.661 119.800 -0.086 0.000 2.356 55 Q HA 0.638 4.980 4.340 0.003 0.000 0.270 55 Q C -0.685 175.241 176.000 -0.124 0.000 1.058 55 Q CA -0.556 55.188 55.803 -0.098 0.000 0.802 55 Q CB 2.588 31.260 28.738 -0.110 0.000 1.303 55 Q HN 0.791 nan 8.270 nan 0.000 0.444 56 G N 0.435 109.177 108.800 -0.097 0.000 2.601 56 G HA2 0.518 4.480 3.960 0.003 0.000 0.317 56 G HA3 0.518 4.480 3.960 0.003 0.000 0.317 56 G C 0.346 175.193 174.900 -0.088 0.000 1.246 56 G CA -0.076 44.968 45.100 -0.094 0.000 1.012 56 G HN 0.753 nan 8.290 nan 0.000 0.494 57 A N -0.370 122.404 122.820 -0.077 0.000 2.019 57 A HA -0.012 4.310 4.320 0.003 0.000 0.219 57 A C 2.492 180.045 177.584 -0.051 0.000 1.164 57 A CA 2.393 54.393 52.037 -0.063 0.000 0.644 57 A CB -0.639 18.329 19.000 -0.053 0.000 0.805 57 A HN 1.265 nan 8.150 nan 0.000 0.449 58 S N -1.000 114.670 115.700 -0.051 0.000 2.555 58 S HA 0.127 4.599 4.470 0.003 0.000 0.230 58 S C 0.963 175.540 174.600 -0.039 0.000 0.978 58 S CA 0.817 58.992 58.200 -0.042 0.000 0.934 58 S CB -0.572 62.602 63.200 -0.043 0.000 0.766 58 S HN 0.860 nan 8.310 nan 0.000 0.533 59 L N -1.994 119.200 121.223 -0.047 0.000 5.044 59 L HA -0.210 4.132 4.340 0.003 0.000 0.412 59 L C 0.168 177.015 176.870 -0.039 0.000 0.971 59 L CA 0.835 55.648 54.840 -0.044 0.000 1.411 59 L CB -1.864 40.175 42.059 -0.033 0.000 1.884 59 L HN 0.356 nan 8.230 nan 0.000 0.631 60 K N 1.419 121.794 120.400 -0.042 0.000 2.258 60 K HA 0.423 4.745 4.320 0.003 0.000 0.264 60 K C 0.697 177.269 176.600 -0.047 0.000 1.007 60 K CA 0.664 56.929 56.287 -0.037 0.000 0.941 60 K CB 1.052 33.526 32.500 -0.044 0.000 0.966 60 K HN 0.212 nan 8.250 nan 0.000 0.480 61 T N -1.157 113.379 114.554 -0.030 0.000 2.924 61 T HA 0.652 5.004 4.350 0.003 0.000 0.291 61 T C -0.148 174.543 174.700 -0.015 0.000 1.045 61 T CA -0.903 61.183 62.100 -0.023 0.000 1.015 61 T CB 1.001 69.869 68.868 -0.000 0.000 1.103 61 T HN 0.395 nan 8.240 nan 0.000 0.496 62 I N 1.328 121.897 120.570 -0.002 0.000 2.545 62 I HA 0.401 4.573 4.170 0.003 0.000 0.292 62 I C -0.394 175.789 176.117 0.110 0.000 1.040 62 I CA -0.832 60.492 61.300 0.041 0.000 1.068 62 I CB 2.634 40.594 38.000 -0.066 0.000 1.251 62 I HN 0.729 nan 8.210 nan 0.000 0.424 63 T N 6.809 121.457 114.554 0.158 0.000 2.770 63 T HA 0.543 4.895 4.350 0.003 0.000 0.283 63 T C -0.203 174.615 174.700 0.197 0.000 0.988 63 T CA -0.440 61.751 62.100 0.151 0.000 0.957 63 T CB 0.873 69.811 68.868 0.116 0.000 0.930 63 T HN 0.244 nan 8.240 nan 0.000 0.443 64 L N 3.449 124.782 121.223 0.183 0.000 2.334 64 L HA 0.622 4.964 4.340 0.003 0.000 0.277 64 L C 0.081 177.041 176.870 0.151 0.000 1.075 64 L CA -0.691 54.261 54.840 0.187 0.000 0.804 64 L CB 1.235 43.391 42.059 0.161 0.000 1.174 64 L HN 0.489 nan 8.230 nan 0.000 0.438 65 M N 3.351 123.034 119.600 0.140 0.000 2.243 65 M HA 0.514 4.996 4.480 0.003 0.000 0.324 65 M C -1.724 174.671 176.300 0.157 0.000 1.031 65 M CA -0.634 54.735 55.300 0.115 0.000 0.949 65 M CB 1.426 34.046 32.600 0.034 0.000 1.615 65 M HN 0.323 nan 8.290 nan 0.000 0.430 66 L N 4.370 125.702 121.223 0.180 0.000 2.329 66 L HA 0.572 4.914 4.340 0.003 0.000 0.279 66 L C -0.184 176.848 176.870 0.271 0.000 1.014 66 L CA -0.275 54.685 54.840 0.201 0.000 0.814 66 L CB 1.734 43.878 42.059 0.141 0.000 1.257 66 L HN 0.678 nan 8.230 nan 0.000 0.424 67 R N 1.838 122.504 120.500 0.277 0.000 2.347 67 R HA 0.178 4.520 4.340 0.003 0.000 0.304 67 R C 1.285 177.654 176.300 0.116 0.000 1.072 67 R CA -0.069 56.155 56.100 0.207 0.000 0.980 67 R CB 0.495 30.908 30.300 0.190 0.000 0.986 67 R HN 0.628 nan 8.270 nan 0.000 0.448 68 R N 3.569 124.084 120.500 0.026 0.000 2.152 68 R HA -0.206 4.136 4.340 0.003 0.000 0.232 68 R C 1.626 177.948 176.300 0.036 0.000 1.117 68 R CA 1.854 57.969 56.100 0.024 0.000 0.981 68 R CB -0.194 30.092 30.300 -0.024 0.000 0.870 68 R HN 0.775 nan 8.270 nan 0.000 0.451 69 N N 0.623 119.326 118.700 0.005 0.000 2.104 69 N HA -0.186 4.556 4.740 0.003 0.000 0.190 69 N C 0.243 175.831 175.510 0.129 0.000 1.024 69 N CA 1.673 54.733 53.050 0.016 0.000 0.853 69 N CB 0.024 38.488 38.487 -0.039 0.000 1.008 69 N HN 0.384 nan 8.380 nan 0.000 0.424 70 N N -0.246 118.578 118.700 0.207 0.000 2.142 70 N HA 0.060 4.802 4.740 0.003 0.000 0.233 70 N C 0.069 175.824 175.510 0.408 0.000 1.335 70 N CA -0.125 53.161 53.050 0.394 0.000 0.837 70 N CB -0.352 38.349 38.487 0.357 0.000 1.238 70 N HN 0.205 nan 8.380 nan 0.000 0.501 71 L N -0.088 121.281 121.223 0.243 0.000 4.040 71 L HA -0.275 4.067 4.340 0.003 0.000 0.410 71 L C -0.857 176.081 176.870 0.114 0.000 1.187 71 L CA 0.494 55.410 54.840 0.127 0.000 0.956 71 L CB -1.982 40.074 42.059 -0.005 0.000 2.022 71 L HN 0.257 nan 8.230 nan 0.000 0.897 72 Y N -0.484 119.857 120.300 0.067 0.000 2.377 72 Y HA 0.287 4.839 4.550 0.003 0.000 0.330 72 Y C 0.867 176.829 175.900 0.103 0.000 1.108 72 Y CA -0.378 57.758 58.100 0.059 0.000 1.308 72 Y CB 1.041 39.538 38.460 0.062 0.000 1.216 72 Y HN -0.187 nan 8.280 nan 0.000 0.518 73 V N 6.790 126.766 119.914 0.104 0.000 2.470 73 V HA -0.081 4.041 4.120 0.003 0.000 0.276 73 V C 0.697 177.021 176.094 0.384 0.000 1.040 73 V CA 0.516 62.942 62.300 0.211 0.000 1.008 73 V CB 0.785 32.707 31.823 0.166 0.000 0.990 73 V HN 0.963 nan 8.190 nan 0.000 0.477 74 M N 3.420 123.223 119.600 0.338 0.000 2.486 74 M HA 0.353 4.835 4.480 0.003 0.000 0.264 74 M C 0.957 177.414 176.300 0.261 0.000 1.125 74 M CA 0.917 56.431 55.300 0.358 0.000 1.144 74 M CB 0.439 33.169 32.600 0.217 0.000 1.353 74 M HN 0.819 nan 8.290 nan 0.000 0.466 75 G N -0.443 108.429 108.800 0.121 0.000 2.321 75 G HA2 0.409 4.371 3.960 0.003 0.000 0.296 75 G HA3 0.409 4.371 3.960 0.003 0.000 0.296 75 G C -2.302 172.668 174.900 0.116 0.000 1.287 75 G CA -0.824 44.243 45.100 -0.054 0.000 0.846 75 G HN 0.254 nan 8.290 nan 0.000 0.508 76 Y N -1.189 119.101 120.300 -0.016 0.000 2.638 76 Y HA 0.863 5.415 4.550 0.003 0.000 0.335 76 Y C -0.187 175.795 175.900 0.136 0.000 1.155 76 Y CA -0.896 57.232 58.100 0.045 0.000 1.046 76 Y CB 1.458 39.940 38.460 0.037 0.000 1.303 76 Y HN 1.273 nan 8.280 nan 0.000 0.460 77 S N 0.633 116.469 115.700 0.228 0.000 2.599 77 S HA 0.791 5.263 4.470 0.003 0.000 0.294 77 S C -1.686 173.068 174.600 0.256 0.000 1.094 77 S CA -0.549 57.777 58.200 0.211 0.000 0.931 77 S CB 2.316 65.603 63.200 0.145 0.000 1.093 77 S HN 0.980 nan 8.310 nan 0.000 0.488 78 D N -0.558 119.983 120.400 0.235 0.000 2.732 78 D HA 0.478 5.120 4.640 0.003 0.000 0.229 78 D C -3.393 173.005 176.300 0.165 0.000 1.152 78 D CA -1.936 52.172 54.000 0.180 0.000 0.854 78 D CB 1.067 41.970 40.800 0.172 0.000 1.590 78 D HN 0.267 nan 8.370 nan 0.000 0.468 79 P HA 0.126 nan 4.420 nan 0.000 0.266 79 P C -1.292 176.117 177.300 0.181 0.000 1.215 79 P CA 0.145 63.314 63.100 0.115 0.000 0.763 79 P CB -0.253 31.487 31.700 0.065 0.000 0.806 80 Y N 2.886 123.205 120.300 0.031 0.000 2.315 80 Y HA 0.283 4.835 4.550 0.003 0.000 0.324 80 Y C -0.038 175.869 175.900 0.012 0.000 1.062 80 Y CA -0.764 57.353 58.100 0.029 0.000 1.159 80 Y CB 1.200 39.684 38.460 0.041 0.000 1.145 80 Y HN 0.370 nan 8.280 nan 0.000 0.442 81 D N 4.340 124.377 120.400 -0.604 0.000 2.746 81 D HA -0.292 4.350 4.640 0.003 0.000 0.236 81 D C -0.224 175.907 176.300 -0.282 0.000 1.129 81 D CA 1.926 55.583 54.000 -0.572 0.000 0.691 81 D CB -1.242 38.946 40.800 -1.020 0.000 1.077 81 D HN 0.934 nan 8.370 nan 0.000 0.432 82 N N -1.242 117.363 118.700 -0.158 0.000 2.725 82 N HA -0.265 4.477 4.740 0.003 0.000 0.249 82 N C -0.706 174.775 175.510 -0.047 0.000 1.103 82 N CA 1.655 54.657 53.050 -0.079 0.000 0.707 82 N CB -0.284 38.163 38.487 -0.068 0.000 1.043 82 N HN 0.570 nan 8.380 nan 0.000 0.553 83 K N -0.810 119.572 120.400 -0.031 0.000 2.433 83 K HA 0.615 4.937 4.320 0.003 0.000 0.252 83 K C -0.959 175.683 176.600 0.069 0.000 1.015 83 K CA -0.787 55.514 56.287 0.023 0.000 0.860 83 K CB 2.071 34.592 32.500 0.034 0.000 1.359 83 K HN 0.089 nan 8.250 nan 0.000 0.452 84 c N 1.964 120.613 118.600 0.081 0.000 2.281 84 c HA 0.357 4.929 4.570 0.003 0.000 0.336 84 c C 0.041 174.196 174.090 0.109 0.000 1.217 84 c CA -0.409 55.981 56.329 0.103 0.000 1.730 84 c CB -0.849 41.718 42.510 0.096 0.000 2.338 84 c HN 0.700 nan 8.230 nan 0.000 0.521 85 R N 5.181 125.730 120.500 0.082 0.000 2.207 85 R HA 0.449 4.791 4.340 0.003 0.000 0.334 85 R C -1.151 175.028 176.300 -0.202 0.000 1.013 85 R CA -0.377 55.661 56.100 -0.105 0.000 0.858 85 R CB 0.463 30.708 30.300 -0.091 0.000 1.094 85 R HN 0.834 nan 8.270 nan 0.000 0.457 86 Y N 1.651 121.785 120.300 -0.276 0.000 2.341 86 Y HA 0.424 4.976 4.550 0.003 0.000 0.337 86 Y C -0.791 174.832 175.900 -0.461 0.000 1.014 86 Y CA -0.993 56.935 58.100 -0.286 0.000 1.111 86 Y CB 1.063 39.397 38.460 -0.211 0.000 1.194 86 Y HN 0.400 nan 8.280 nan 0.000 0.462 87 H N 5.963 124.799 119.070 -0.391 0.000 2.638 87 H HA 0.518 5.076 4.556 0.003 0.000 0.317 87 H C -0.877 174.193 175.328 -0.430 0.000 1.006 87 H CA -0.523 55.202 56.048 -0.537 0.000 1.222 87 H CB 1.486 30.607 29.762 -1.069 0.000 1.419 87 H HN 0.686 nan 8.280 nan 0.000 0.489 88 I N 2.824 123.285 120.570 -0.181 0.000 2.569 88 I HA 0.172 4.344 4.170 0.003 0.000 0.296 88 I C -0.085 175.961 176.117 -0.118 0.000 1.028 88 I CA -0.946 60.259 61.300 -0.158 0.000 1.082 88 I CB 1.635 39.571 38.000 -0.107 0.000 1.264 88 I HN 0.251 nan 8.210 nan 0.000 0.429 89 F N 3.669 123.640 119.950 0.034 0.000 2.553 89 F HA -0.033 4.495 4.527 0.003 0.000 0.356 89 F C 1.734 177.568 175.800 0.057 0.000 1.142 89 F CA -0.103 57.906 58.000 0.015 0.000 1.322 89 F CB 0.228 39.258 39.000 0.051 0.000 1.126 89 F HN 0.578 nan 8.300 nan 0.000 0.599 90 N N 0.939 119.789 118.700 0.251 0.000 2.609 90 N HA -0.151 4.591 4.740 0.003 0.000 0.190 90 N C 0.280 175.883 175.510 0.154 0.000 1.157 90 N CA 1.087 54.239 53.050 0.170 0.000 0.918 90 N CB -0.685 37.881 38.487 0.132 0.000 0.978 90 N HN 0.651 nan 8.380 nan 0.000 0.448 91 D N -0.861 119.644 120.400 0.175 0.000 2.469 91 D HA 0.063 4.705 4.640 0.003 0.000 0.215 91 D C -0.179 176.206 176.300 0.142 0.000 1.154 91 D CA -0.406 53.670 54.000 0.127 0.000 0.832 91 D CB 0.129 40.984 40.800 0.092 0.000 1.008 91 D HN 0.091 nan 8.370 nan 0.000 0.506 92 I N 1.678 122.370 120.570 0.203 0.000 2.297 92 I HA 0.301 4.473 4.170 0.003 0.000 0.291 92 I C 0.277 176.547 176.117 0.255 0.000 1.033 92 I CA -0.182 61.247 61.300 0.215 0.000 1.253 92 I CB 0.734 38.874 38.000 0.233 0.000 1.396 92 I HN -0.190 nan 8.210 nan 0.000 0.476 93 K N 3.302 123.810 120.400 0.180 0.000 2.433 93 K HA 0.721 5.043 4.320 0.003 0.000 0.252 93 K C 0.479 177.148 176.600 0.115 0.000 1.015 93 K CA -0.150 56.211 56.287 0.123 0.000 0.860 93 K CB 1.997 34.522 32.500 0.042 0.000 1.359 93 K HN 0.702 nan 8.250 nan 0.000 0.452 94 G N 0.469 109.302 108.800 0.055 0.000 2.591 94 G HA2 -0.397 3.565 3.960 0.003 0.000 0.298 94 G HA3 -0.397 3.565 3.960 0.003 0.000 0.298 94 G C 1.008 175.970 174.900 0.104 0.000 1.195 94 G CA 0.932 46.067 45.100 0.058 0.000 0.989 94 G HN 0.457 nan 8.290 nan 0.000 0.551 95 T N 1.352 115.956 114.554 0.083 0.000 2.665 95 T HA -0.081 4.271 4.350 0.003 0.000 0.268 95 T C 2.124 176.890 174.700 0.109 0.000 1.035 95 T CA 2.370 64.521 62.100 0.085 0.000 1.151 95 T CB -0.402 68.512 68.868 0.075 0.000 0.862 95 T HN 0.649 nan 8.240 nan 0.000 0.438 96 E N -0.069 120.210 120.200 0.132 0.000 2.051 96 E HA -0.145 4.207 4.350 0.003 0.000 0.192 96 E C 1.995 178.643 176.600 0.079 0.000 0.991 96 E CA 1.158 57.643 56.400 0.143 0.000 0.799 96 E CB -0.357 29.441 29.700 0.163 0.000 0.748 96 E HN 0.608 nan 8.360 nan 0.000 0.449 97 Y N 1.466 121.771 120.300 0.009 0.000 2.151 97 Y HA -0.263 4.289 4.550 0.004 0.000 0.284 97 Y C 2.125 177.979 175.900 -0.076 0.000 1.166 97 Y CA 1.832 59.922 58.100 -0.016 0.000 1.163 97 Y CB 0.093 38.554 38.460 0.003 0.000 0.974 97 Y HN -0.110 nan 8.280 nan 0.000 0.511 98 S N -0.540 115.228 115.700 0.112 0.000 2.517 98 S HA -0.020 4.452 4.470 0.003 0.000 0.214 98 S C 1.077 175.610 174.600 -0.112 0.000 0.991 98 S CA 0.444 58.642 58.200 -0.003 0.000 0.906 98 S CB 0.025 63.305 63.200 0.133 0.000 0.789 98 S HN 0.480 nan 8.310 nan 0.000 0.513 99 D N 1.544 121.882 120.400 -0.104 0.000 2.183 99 D HA -0.019 4.623 4.640 0.003 0.000 0.203 99 D C 1.909 178.001 176.300 -0.346 0.000 0.969 99 D CA 0.623 54.516 54.000 -0.177 0.000 0.842 99 D CB -0.181 40.538 40.800 -0.135 0.000 0.957 99 D HN 0.181 nan 8.370 nan 0.000 0.484 100 V N 0.941 120.625 119.914 -0.383 0.000 2.283 100 V HA -0.182 3.940 4.120 0.003 0.000 0.243 100 V C 2.460 178.311 176.094 -0.405 0.000 1.039 100 V CA 1.627 63.681 62.300 -0.409 0.000 1.016 100 V CB -0.402 31.213 31.823 -0.346 0.000 0.650 100 V HN 0.214 nan 8.190 nan 0.000 0.449 101 E N 0.665 120.537 120.200 -0.547 0.000 2.038 101 E HA -0.295 4.057 4.350 0.003 0.000 0.195 101 E C 1.904 178.189 176.600 -0.526 0.000 1.000 101 E CA 2.184 58.131 56.400 -0.754 0.000 0.803 101 E CB -0.179 28.977 29.700 -0.905 0.000 0.750 101 E HN 0.699 nan 8.360 nan 0.000 0.448 102 N N -1.032 117.463 118.700 -0.342 0.000 2.409 102 N HA -0.043 4.699 4.740 0.003 0.000 0.179 102 N C 1.323 176.735 175.510 -0.163 0.000 1.032 102 N CA 1.375 54.296 53.050 -0.215 0.000 0.898 102 N CB 0.234 38.638 38.487 -0.139 0.000 0.971 102 N HN 0.087 nan 8.380 nan 0.000 0.441 103 T N 0.023 114.468 114.554 -0.183 0.000 3.009 103 T HA 0.137 4.489 4.350 0.003 0.000 0.258 103 T C 1.798 176.436 174.700 -0.102 0.000 1.063 103 T CA 0.368 62.391 62.100 -0.128 0.000 1.139 103 T CB 0.083 68.858 68.868 -0.155 0.000 0.890 103 T HN 0.099 nan 8.240 nan 0.000 0.471 104 L N 0.269 121.415 121.223 -0.128 0.000 2.072 104 L HA 0.079 4.421 4.340 0.003 0.000 0.205 104 L C 0.382 177.234 176.870 -0.031 0.000 1.079 104 L CA 0.607 55.412 54.840 -0.059 0.000 0.752 104 L CB 0.060 42.092 42.059 -0.045 0.000 0.906 104 L HN 0.257 nan 8.230 nan 0.000 0.436 105 c N -0.023 118.530 118.600 -0.077 0.000 2.653 105 c HA 0.363 4.935 4.570 0.003 0.000 0.291 105 c C -2.299 171.752 174.090 -0.066 0.000 1.064 105 c CA -1.661 54.651 56.329 -0.028 0.000 1.469 105 c CB 0.530 43.075 42.510 0.058 0.000 1.861 105 c HN 0.040 nan 8.230 nan 0.000 0.434 106 P HA -0.032 nan 4.420 nan 0.000 0.261 106 P C 0.985 178.268 177.300 -0.028 0.000 1.173 106 P CA 0.706 63.783 63.100 -0.037 0.000 0.760 106 P CB 0.671 32.361 31.700 -0.018 0.000 0.783 107 S N 1.145 116.824 115.700 -0.036 0.000 2.547 107 S HA -0.118 4.354 4.470 0.003 0.000 0.235 107 S C 1.498 176.095 174.600 -0.006 0.000 0.980 107 S CA 1.169 59.356 58.200 -0.021 0.000 0.941 107 S CB -0.935 62.250 63.200 -0.024 0.000 0.763 107 S HN 0.476 nan 8.310 nan 0.000 0.532 108 S N 0.060 115.757 115.700 -0.005 0.000 2.575 108 S HA 0.289 4.761 4.470 0.003 0.000 0.215 108 S C 0.157 174.759 174.600 0.005 0.000 0.966 108 S CA -0.589 57.611 58.200 0.000 0.000 0.911 108 S CB -0.318 62.881 63.200 -0.001 0.000 0.780 108 S HN 0.460 nan 8.310 nan 0.000 0.514 109 N N 1.665 120.370 118.700 0.008 0.000 2.312 109 N HA 0.624 5.366 4.740 0.003 0.000 0.296 109 N C -3.228 172.295 175.510 0.022 0.000 1.193 109 N CA -1.783 51.274 53.050 0.013 0.000 0.773 109 N CB 1.060 39.555 38.487 0.013 0.000 1.435 109 N HN -0.016 nan 8.380 nan 0.000 0.484 110 P HA 0.227 nan 4.420 nan 0.000 0.268 110 P C -0.778 176.553 177.300 0.051 0.000 1.205 110 P CA 0.058 63.175 63.100 0.029 0.000 0.771 110 P CB 0.491 32.201 31.700 0.016 0.000 0.858 111 R N 0.491 121.034 120.500 0.072 0.000 2.716 111 R HA 0.886 5.228 4.340 0.003 0.000 0.271 111 R C -1.971 174.389 176.300 0.100 0.000 1.028 111 R CA -1.179 54.992 56.100 0.119 0.000 0.883 111 R CB 1.355 31.772 30.300 0.194 0.000 1.250 111 R HN 0.282 nan 8.270 nan 0.000 0.465 112 V N -0.028 119.904 119.914 0.030 0.000 3.077 112 V HA 0.756 4.878 4.120 0.003 0.000 0.299 112 V C -1.318 174.439 176.094 -0.561 0.000 1.276 112 V CA -0.362 61.863 62.300 -0.125 0.000 0.993 112 V CB 2.186 33.980 31.823 -0.048 0.000 1.076 112 V HN 1.129 nan 8.190 nan 0.000 0.434 113 A N 4.917 127.337 122.820 -0.667 0.000 2.309 113 A HA 0.781 5.103 4.320 0.003 0.000 0.298 113 A C -0.253 176.974 177.584 -0.594 0.000 1.165 113 A CA -0.430 51.017 52.037 -0.984 0.000 0.821 113 A CB 0.779 19.459 19.000 -0.534 0.000 1.102 113 A HN 0.763 nan 8.150 nan 0.000 0.500 114 K N 3.565 123.552 120.400 -0.689 0.000 2.675 114 K HA 0.366 4.688 4.320 0.003 0.000 0.224 114 K C -2.962 173.430 176.600 -0.346 0.000 1.003 114 K CA -1.808 54.192 56.287 -0.479 0.000 1.034 114 K CB 1.250 33.417 32.500 -0.556 0.000 1.218 114 K HN 0.403 nan 8.250 nan 0.000 0.507 115 P HA -0.020 nan 4.420 nan 0.000 0.266 115 P C -0.482 176.767 177.300 -0.085 0.000 1.193 115 P CA 0.191 63.230 63.100 -0.102 0.000 0.770 115 P CB 0.544 32.222 31.700 -0.037 0.000 0.836 116 I N 2.929 123.416 120.570 -0.138 0.000 2.291 116 I HA 0.145 4.317 4.170 0.003 0.000 0.290 116 I C 0.829 176.818 176.117 -0.213 0.000 1.050 116 I CA -0.147 60.989 61.300 -0.273 0.000 1.245 116 I CB 0.284 37.974 38.000 -0.517 0.000 1.405 116 I HN 0.199 nan 8.210 nan 0.000 0.478 117 N N 8.147 126.776 118.700 -0.119 0.000 2.843 117 N HA 0.152 4.895 4.740 0.003 0.000 0.284 117 N C -1.043 174.612 175.510 0.242 0.000 1.274 117 N CA 0.105 53.197 53.050 0.070 0.000 1.045 117 N CB -0.068 38.490 38.487 0.119 0.000 1.370 117 N HN 0.580 nan 8.380 nan 0.000 0.525 118 Y N -2.342 118.087 120.300 0.215 0.000 2.741 118 Y HA 0.276 4.828 4.550 0.003 0.000 0.339 118 Y C -0.723 175.356 175.900 0.298 0.000 1.226 118 Y CA -1.644 56.581 58.100 0.210 0.000 1.072 118 Y CB 0.456 39.029 38.460 0.187 0.000 1.331 118 Y HN -0.046 nan 8.280 nan 0.000 0.453 119 N N -0.373 118.505 118.700 0.297 0.000 2.447 119 N HA 0.466 5.208 4.740 0.003 0.000 0.271 119 N C 0.341 175.665 175.510 -0.311 0.000 1.226 119 N CA -0.450 52.619 53.050 0.030 0.000 0.980 119 N CB 1.869 40.363 38.487 0.011 0.000 1.206 119 N HN 1.064 nan 8.380 nan 0.000 0.558 120 G N 0.016 108.279 108.800 -0.895 0.000 3.371 120 G HA2 0.209 4.171 3.960 0.003 0.000 0.248 120 G HA3 0.209 4.171 3.960 0.003 0.000 0.248 120 G C 0.419 175.097 174.900 -0.371 0.000 1.161 120 G CA -0.370 44.088 45.100 -1.071 0.000 0.796 120 G HN 0.374 nan 8.290 nan 0.000 0.539 121 L N -0.262 120.859 121.223 -0.169 0.000 2.395 121 L HA 0.261 4.603 4.340 0.003 0.000 0.269 121 L C 1.352 178.215 176.870 -0.012 0.000 1.133 121 L CA -1.233 53.557 54.840 -0.083 0.000 0.812 121 L CB 0.690 42.748 42.059 -0.002 0.000 1.125 121 L HN 0.041 nan 8.230 nan 0.000 0.452 122 Y N 2.066 122.375 120.300 0.015 0.000 2.151 122 Y HA -0.152 4.400 4.550 0.003 0.000 0.284 122 Y C -0.371 175.532 175.900 0.004 0.000 1.166 122 Y CA 1.302 59.405 58.100 0.004 0.000 1.163 122 Y CB -1.756 36.708 38.460 0.006 0.000 0.974 122 Y HN 0.563 nan 8.280 nan 0.000 0.511 123 P HA -0.099 nan 4.420 nan 0.000 0.217 123 P C 1.592 178.927 177.300 0.058 0.000 1.150 123 P CA 2.301 65.455 63.100 0.090 0.000 0.832 123 P CB -0.053 31.692 31.700 0.075 0.000 0.787 124 T N -0.167 114.423 114.554 0.060 0.000 2.737 124 T HA -0.066 4.286 4.350 0.003 0.000 0.265 124 T C 1.750 176.446 174.700 -0.006 0.000 1.038 124 T CA 1.102 63.224 62.100 0.037 0.000 1.144 124 T CB -0.977 67.941 68.868 0.084 0.000 0.866 124 T HN 0.059 nan 8.240 nan 0.000 0.434 125 L N 0.562 121.817 121.223 0.053 0.000 2.141 125 L HA -0.042 4.300 4.340 0.003 0.000 0.209 125 L C 2.677 179.551 176.870 0.008 0.000 1.094 125 L CA 1.224 56.089 54.840 0.042 0.000 0.763 125 L CB -0.563 41.589 42.059 0.155 0.000 0.908 125 L HN 0.305 nan 8.230 nan 0.000 0.437 126 E N 0.168 120.386 120.200 0.029 0.000 2.047 126 E HA -0.231 4.121 4.350 0.003 0.000 0.191 126 E C 2.181 178.768 176.600 -0.022 0.000 0.987 126 E CA 0.950 57.350 56.400 0.001 0.000 0.799 126 E CB 0.010 29.712 29.700 0.004 0.000 0.752 126 E HN 0.266 nan 8.360 nan 0.000 0.449 127 K N 1.010 121.395 120.400 -0.026 0.000 2.020 127 K HA -0.216 4.106 4.320 0.003 0.000 0.212 127 K C 1.938 178.498 176.600 -0.067 0.000 1.050 127 K CA 1.257 57.521 56.287 -0.038 0.000 0.929 127 K CB 0.105 32.585 32.500 -0.033 0.000 0.714 127 K HN -0.093 nan 8.250 nan 0.000 0.443 128 K N -0.002 120.318 120.400 -0.132 0.000 2.147 128 K HA -0.104 4.218 4.320 0.003 0.000 0.205 128 K C 1.960 178.506 176.600 -0.090 0.000 1.049 128 K CA 1.212 57.390 56.287 -0.182 0.000 0.936 128 K CB -0.231 32.004 32.500 -0.442 0.000 0.722 128 K HN 0.256 nan 8.250 nan 0.000 0.446 129 A N 0.171 122.955 122.820 -0.059 0.000 2.119 129 A HA 0.141 4.463 4.320 0.003 0.000 0.217 129 A C 1.424 178.997 177.584 -0.019 0.000 1.153 129 A CA 1.306 53.330 52.037 -0.021 0.000 0.692 129 A CB -0.288 18.705 19.000 -0.012 0.000 0.799 129 A HN 0.399 nan 8.150 nan 0.000 0.458 130 G N -1.468 107.318 108.800 -0.025 0.000 2.132 130 G HA2 -0.077 3.885 3.960 0.003 0.000 0.234 130 G HA3 -0.077 3.885 3.960 0.003 0.000 0.234 130 G C 0.231 175.120 174.900 -0.017 0.000 0.989 130 G CA 0.559 45.648 45.100 -0.017 0.000 0.676 130 G HN 1.742 nan 8.290 nan 0.000 0.522 131 V N -3.691 116.210 119.914 -0.021 0.000 2.960 131 V HA 0.888 5.010 4.120 0.003 0.000 0.315 131 V C 1.200 177.282 176.094 -0.020 0.000 1.087 131 V CA 0.355 62.642 62.300 -0.022 0.000 0.982 131 V CB 1.363 33.167 31.823 -0.031 0.000 1.039 131 V HN 0.159 nan 8.190 nan 0.000 0.437 132 T N 1.033 115.574 114.554 -0.020 0.000 2.812 132 T HA 0.070 4.422 4.350 0.003 0.000 0.264 132 T C 0.814 175.500 174.700 -0.023 0.000 1.042 132 T CA 1.714 63.803 62.100 -0.017 0.000 1.140 132 T CB -0.083 68.775 68.868 -0.016 0.000 0.870 132 T HN 1.028 nan 8.240 nan 0.000 0.445 133 S N -0.031 115.648 115.700 -0.035 0.000 2.556 133 S HA 0.363 4.835 4.470 0.003 0.000 0.271 133 S C 0.561 175.117 174.600 -0.072 0.000 1.135 133 S CA -1.031 57.138 58.200 -0.052 0.000 0.858 133 S CB 1.459 64.629 63.200 -0.048 0.000 1.114 133 S HN 0.354 nan 8.310 nan 0.000 0.468 134 R N 2.205 122.638 120.500 -0.112 0.000 2.307 134 R HA 0.020 4.362 4.340 0.003 0.000 0.199 134 R C 0.892 177.113 176.300 -0.130 0.000 1.000 134 R CA 1.109 57.128 56.100 -0.135 0.000 1.023 134 R CB -0.833 29.333 30.300 -0.224 0.000 0.908 134 R HN 0.649 nan 8.270 nan 0.000 0.473 135 N N 1.808 120.443 118.700 -0.108 0.000 2.573 135 N HA -0.160 4.582 4.740 0.003 0.000 0.187 135 N C 0.546 176.010 175.510 -0.077 0.000 1.107 135 N CA 0.907 53.904 53.050 -0.089 0.000 0.918 135 N CB -0.048 38.403 38.487 -0.060 0.000 0.966 135 N HN 0.513 nan 8.380 nan 0.000 0.448 136 E N -0.264 119.894 120.200 -0.071 0.000 2.489 136 E HA 0.110 4.462 4.350 0.003 0.000 0.193 136 E C -0.416 176.143 176.600 -0.069 0.000 1.057 136 E CA 0.011 56.376 56.400 -0.059 0.000 0.866 136 E CB 0.649 30.322 29.700 -0.044 0.000 0.916 136 E HN 0.124 nan 8.360 nan 0.000 0.500 137 V N 2.283 122.142 119.914 -0.091 0.000 2.370 137 V HA 0.114 4.236 4.120 0.003 0.000 0.283 137 V C 0.052 176.058 176.094 -0.147 0.000 1.023 137 V CA -0.577 61.663 62.300 -0.099 0.000 0.857 137 V CB 1.394 33.162 31.823 -0.092 0.000 0.985 137 V HN 0.092 nan 8.190 nan 0.000 0.443 138 Q N 3.796 123.508 119.800 -0.146 0.000 2.327 138 Q HA 0.543 4.886 4.340 0.003 0.000 0.254 138 Q C -0.791 175.041 176.000 -0.281 0.000 0.952 138 Q CA -0.243 55.428 55.803 -0.220 0.000 0.884 138 Q CB 1.510 30.157 28.738 -0.152 0.000 1.224 138 Q HN 0.592 nan 8.270 nan 0.000 0.422 139 L N 0.600 121.516 121.223 -0.512 0.000 2.358 139 L HA 0.872 5.214 4.340 0.003 0.000 0.268 139 L C 0.390 177.013 176.870 -0.412 0.000 1.032 139 L CA -0.709 53.823 54.840 -0.514 0.000 0.805 139 L CB 1.666 43.270 42.059 -0.759 0.000 1.253 139 L HN 0.831 nan 8.230 nan 0.000 0.452 140 G N 0.072 108.760 108.800 -0.188 0.000 2.350 140 G HA2 0.136 4.098 3.960 0.003 0.000 0.305 140 G HA3 0.136 4.098 3.960 0.003 0.000 0.305 140 G C -0.033 174.796 174.900 -0.120 0.000 1.479 140 G CA -0.836 44.226 45.100 -0.064 0.000 0.949 140 G HN 0.281 nan 8.290 nan 0.000 0.651 141 I N 0.365 120.804 120.570 -0.219 0.000 2.202 141 I HA -0.123 4.049 4.170 0.003 0.000 0.242 141 I C 2.837 178.872 176.117 -0.135 0.000 1.091 141 I CA 1.679 62.839 61.300 -0.234 0.000 1.368 141 I CB -0.691 36.999 38.000 -0.517 0.000 1.058 141 I HN 0.639 nan 8.210 nan 0.000 0.410 142 Q N 1.207 120.933 119.800 -0.125 0.000 2.084 142 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 142 Q C 2.321 178.286 176.000 -0.059 0.000 0.978 142 Q CA 1.571 57.327 55.803 -0.080 0.000 0.844 142 Q CB -0.170 28.529 28.738 -0.064 0.000 0.898 142 Q HN 0.492 nan 8.270 nan 0.000 0.426 143 I N 0.588 121.123 120.570 -0.059 0.000 2.226 143 I HA -0.303 3.869 4.170 0.003 0.000 0.245 143 I C 2.403 178.511 176.117 -0.016 0.000 1.100 143 I CA 0.622 61.896 61.300 -0.044 0.000 1.374 143 I CB -0.275 37.687 38.000 -0.064 0.000 1.057 143 I HN 0.200 nan 8.210 nan 0.000 0.413 144 L N 0.108 121.327 121.223 -0.006 0.000 2.012 144 L HA -0.248 4.094 4.340 0.003 0.000 0.210 144 L C 2.662 179.557 176.870 0.041 0.000 1.073 144 L CA 2.121 56.995 54.840 0.056 0.000 0.748 144 L CB -0.671 41.428 42.059 0.067 0.000 0.891 144 L HN 0.188 nan 8.230 nan 0.000 0.431 145 S N -1.461 114.232 115.700 -0.011 0.000 2.348 145 S HA -0.193 4.279 4.470 0.003 0.000 0.221 145 S C 2.100 176.669 174.600 -0.052 0.000 1.033 145 S CA 1.691 59.866 58.200 -0.042 0.000 1.010 145 S CB -0.439 62.724 63.200 -0.062 0.000 0.891 145 S HN 0.648 nan 8.310 nan 0.000 0.442 146 S N 1.309 116.982 115.700 -0.046 0.000 2.382 146 S HA -0.093 4.379 4.470 0.003 0.000 0.228 146 S C 1.501 176.061 174.600 -0.067 0.000 1.027 146 S CA 1.396 59.566 58.200 -0.051 0.000 0.991 146 S CB -0.625 62.551 63.200 -0.040 0.000 0.823 146 S HN 0.574 nan 8.310 nan 0.000 0.469 147 D N 1.399 121.770 120.400 -0.049 0.000 2.178 147 D HA 0.017 4.659 4.640 0.003 0.000 0.202 147 D C 1.738 177.879 176.300 -0.266 0.000 0.974 147 D CA 0.605 54.559 54.000 -0.076 0.000 0.841 147 D CB -0.314 40.545 40.800 0.099 0.000 0.953 147 D HN 0.355 nan 8.370 nan 0.000 0.478 148 I N 0.601 121.030 120.570 -0.236 0.000 2.226 148 I HA -0.183 3.989 4.170 0.003 0.000 0.245 148 I C 2.487 178.439 176.117 -0.275 0.000 1.100 148 I CA 1.350 62.445 61.300 -0.343 0.000 1.374 148 I CB -0.500 37.395 38.000 -0.175 0.000 1.057 148 I HN 0.042 nan 8.210 nan 0.000 0.413 149 G N 0.858 109.555 108.800 -0.171 0.000 2.422 149 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 149 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 149 G C 1.707 176.532 174.900 -0.125 0.000 1.146 149 G CA 0.531 45.558 45.100 -0.121 0.000 0.769 149 G HN 0.333 nan 8.290 nan 0.000 0.547 150 K N -0.481 119.829 120.400 -0.149 0.000 2.283 150 K HA 0.135 4.457 4.320 0.003 0.000 0.202 150 K C 2.012 178.497 176.600 -0.192 0.000 1.048 150 K CA 0.617 56.827 56.287 -0.128 0.000 0.948 150 K CB -0.005 32.428 32.500 -0.111 0.000 0.742 150 K HN 0.397 nan 8.250 nan 0.000 0.458 151 I N -1.288 119.064 120.570 -0.362 0.000 3.366 151 I HA -0.045 4.127 4.170 0.003 0.000 0.267 151 I C 0.855 176.789 176.117 -0.306 0.000 1.149 151 I CA -0.193 60.768 61.300 -0.565 0.000 1.436 151 I CB 0.305 37.738 38.000 -0.946 0.000 1.379 151 I HN -0.142 nan 8.210 nan 0.000 0.460 152 S N 1.041 116.586 115.700 -0.258 0.000 2.544 152 S HA 0.206 4.678 4.470 0.003 0.000 0.290 152 S C 1.146 175.755 174.600 0.015 0.000 1.276 152 S CA 0.845 58.985 58.200 -0.101 0.000 1.075 152 S CB 0.087 63.220 63.200 -0.112 0.000 0.849 152 S HN 0.713 nan 8.310 nan 0.000 0.494 153 G N 3.686 112.566 108.800 0.132 0.000 2.175 153 G HA2 -0.199 3.763 3.960 0.003 0.000 0.265 153 G HA3 -0.199 3.763 3.960 0.003 0.000 0.265 153 G C -0.043 175.050 174.900 0.321 0.000 0.979 153 G CA 0.273 45.525 45.100 0.253 0.000 0.663 153 G HN 0.695 nan 8.290 nan 0.000 0.533 154 Q N -0.181 119.754 119.800 0.224 0.000 2.241 154 Q HA 0.554 4.896 4.340 0.003 0.000 0.254 154 Q C 1.474 177.581 176.000 0.178 0.000 0.917 154 Q CA 0.189 56.124 55.803 0.220 0.000 0.919 154 Q CB 1.263 30.119 28.738 0.198 0.000 1.237 154 Q HN 0.288 nan 8.270 nan 0.000 0.434 155 G N 1.501 110.415 108.800 0.191 0.000 2.408 155 G HA2 -0.139 3.823 3.960 0.003 0.000 0.217 155 G HA3 -0.139 3.823 3.960 0.003 0.000 0.217 155 G C 0.571 175.421 174.900 -0.084 0.000 1.150 155 G CA 0.691 45.833 45.100 0.070 0.000 0.776 155 G HN 0.498 nan 8.290 nan 0.000 0.542 156 S N -0.634 115.056 115.700 -0.016 0.000 2.538 156 S HA 0.726 5.198 4.470 0.003 0.000 0.288 156 S C -1.049 173.564 174.600 0.022 0.000 1.108 156 S CA -0.967 57.166 58.200 -0.112 0.000 0.971 156 S CB 1.089 64.258 63.200 -0.051 0.000 1.041 156 S HN 0.673 nan 8.310 nan 0.000 0.483 157 F N -0.181 119.766 119.950 -0.006 0.000 2.693 157 F HA 0.649 5.178 4.527 0.004 0.000 0.309 157 F C -0.417 175.398 175.800 0.025 0.000 1.129 157 F CA -0.942 57.060 58.000 0.004 0.000 0.948 157 F CB 0.968 39.963 39.000 -0.008 0.000 1.315 157 F HN 0.417 nan 8.300 nan 0.000 0.447 158 T N 0.522 115.242 114.554 0.276 0.000 2.882 158 T HA 0.215 4.567 4.350 0.003 0.000 0.287 158 T C 0.901 175.776 174.700 0.292 0.000 1.014 158 T CA -0.144 62.068 62.100 0.186 0.000 1.049 158 T CB 0.951 69.893 68.868 0.124 0.000 1.001 158 T HN 0.808 nan 8.240 nan 0.000 0.525 159 E N 1.410 121.736 120.200 0.210 0.000 2.204 159 E HA -0.128 4.224 4.350 0.003 0.000 0.194 159 E C 1.949 178.653 176.600 0.174 0.000 0.989 159 E CA 0.839 57.395 56.400 0.260 0.000 0.824 159 E CB 0.097 29.918 29.700 0.202 0.000 0.756 159 E HN 0.528 nan 8.360 nan 0.000 0.477 160 K N 1.412 121.878 120.400 0.110 0.000 2.057 160 K HA -0.156 4.166 4.320 0.003 0.000 0.206 160 K C 2.181 178.837 176.600 0.094 0.000 1.050 160 K CA 1.345 57.674 56.287 0.070 0.000 0.935 160 K CB -0.116 32.411 32.500 0.045 0.000 0.715 160 K HN 0.179 nan 8.250 nan 0.000 0.439 161 I N -1.618 119.025 120.570 0.120 0.000 2.617 161 I HA -0.010 4.162 4.170 0.003 0.000 0.256 161 I C 2.140 178.328 176.117 0.118 0.000 1.167 161 I CA 1.007 62.363 61.300 0.094 0.000 1.469 161 I CB -0.252 37.786 38.000 0.062 0.000 1.098 161 I HN 0.167 nan 8.210 nan 0.000 0.436 162 E N 1.922 122.237 120.200 0.191 0.000 2.072 162 E HA -0.194 4.158 4.350 0.003 0.000 0.191 162 E C 2.287 179.061 176.600 0.289 0.000 0.985 162 E CA 1.313 57.849 56.400 0.227 0.000 0.801 162 E CB -0.102 29.847 29.700 0.415 0.000 0.750 162 E HN 0.632 nan 8.360 nan 0.000 0.452 163 A N 0.847 123.824 122.820 0.263 0.000 2.014 163 A HA -0.101 4.222 4.320 0.003 0.000 0.218 163 A C 1.950 179.604 177.584 0.117 0.000 1.163 163 A CA 1.062 53.226 52.037 0.211 0.000 0.652 163 A CB -0.159 18.873 19.000 0.055 0.000 0.808 163 A HN 0.108 nan 8.150 nan 0.000 0.449 164 K N -1.304 119.149 120.400 0.089 0.000 2.062 164 K HA -0.059 4.263 4.320 0.003 0.000 0.205 164 K C 1.728 178.354 176.600 0.043 0.000 1.051 164 K CA 1.351 57.665 56.287 0.045 0.000 0.941 164 K CB -0.331 32.190 32.500 0.035 0.000 0.719 164 K HN 0.489 nan 8.250 nan 0.000 0.440 165 F N 2.091 122.009 119.950 -0.055 0.000 2.091 165 F HA -0.210 4.319 4.527 0.003 0.000 0.299 165 F C 1.630 177.383 175.800 -0.078 0.000 1.103 165 F CA 1.496 59.432 58.000 -0.106 0.000 1.228 165 F CB -0.405 38.473 39.000 -0.202 0.000 0.984 165 F HN -0.111 nan 8.300 nan 0.000 0.477 166 L N -0.331 120.665 121.223 -0.378 0.000 2.141 166 L HA -0.188 4.154 4.340 0.003 0.000 0.209 166 L C 2.497 179.256 176.870 -0.186 0.000 1.094 166 L CA 0.845 55.456 54.840 -0.382 0.000 0.763 166 L CB -0.655 41.420 42.059 0.027 0.000 0.908 166 L HN 0.235 nan 8.230 nan 0.000 0.437 167 L N -1.209 119.973 121.223 -0.067 0.000 2.093 167 L HA -0.165 4.177 4.340 0.003 0.000 0.208 167 L C 2.434 179.257 176.870 -0.078 0.000 1.085 167 L CA 0.677 55.513 54.840 -0.006 0.000 0.755 167 L CB -0.364 41.695 42.059 0.001 0.000 0.904 167 L HN 0.043 nan 8.230 nan 0.000 0.435 168 V N -0.239 119.589 119.914 -0.144 0.000 2.379 168 V HA -0.226 3.896 4.120 0.003 0.000 0.245 168 V C 2.645 178.640 176.094 -0.164 0.000 1.044 168 V CA 1.781 63.994 62.300 -0.145 0.000 1.036 168 V CB -0.719 31.034 31.823 -0.116 0.000 0.664 168 V HN 0.460 nan 8.190 nan 0.000 0.453 169 A N -0.284 122.342 122.820 -0.322 0.000 1.929 169 A HA -0.070 4.252 4.320 0.003 0.000 0.216 169 A C 2.157 179.658 177.584 -0.138 0.000 1.176 169 A CA 1.391 53.260 52.037 -0.280 0.000 0.628 169 A CB -0.466 18.164 19.000 -0.618 0.000 0.816 169 A HN 0.483 nan 8.150 nan 0.000 0.444 170 I N -0.427 120.063 120.570 -0.134 0.000 2.226 170 I HA -0.310 3.862 4.170 0.003 0.000 0.245 170 I C 2.733 178.840 176.117 -0.017 0.000 1.100 170 I CA 1.489 62.746 61.300 -0.071 0.000 1.374 170 I CB -0.296 37.669 38.000 -0.058 0.000 1.057 170 I HN 0.428 nan 8.210 nan 0.000 0.413 171 Q N -0.170 119.636 119.800 0.011 0.000 2.187 171 Q HA -0.061 4.281 4.340 0.003 0.000 0.199 171 Q C 2.143 178.176 176.000 0.054 0.000 0.957 171 Q CA 1.153 56.976 55.803 0.034 0.000 0.857 171 Q CB 0.014 28.751 28.738 -0.001 0.000 0.929 171 Q HN 0.517 nan 8.270 nan 0.000 0.453 172 M N -0.593 119.043 119.600 0.060 0.000 2.595 172 M HA -0.026 4.456 4.480 0.003 0.000 0.248 172 M C 1.202 177.627 176.300 0.208 0.000 1.119 172 M CA 0.458 55.850 55.300 0.154 0.000 1.079 172 M CB 0.641 33.319 32.600 0.130 0.000 1.472 172 M HN 0.029 nan 8.290 nan 0.000 0.501 173 V N -2.143 117.835 119.914 0.106 0.000 3.240 173 V HA 0.041 4.163 4.120 0.003 0.000 0.218 173 V C 1.930 177.986 176.094 -0.064 0.000 1.190 173 V CA 0.792 63.130 62.300 0.064 0.000 1.280 173 V CB 0.100 32.009 31.823 0.144 0.000 1.244 173 V HN 0.185 nan 8.190 nan 0.000 0.512 174 S N 0.157 115.814 115.700 -0.071 0.000 2.348 174 S HA -0.167 4.305 4.470 0.003 0.000 0.221 174 S C 1.890 176.390 174.600 -0.167 0.000 1.033 174 S CA 1.569 59.684 58.200 -0.142 0.000 1.010 174 S CB -0.269 62.825 63.200 -0.177 0.000 0.891 174 S HN 0.536 nan 8.310 nan 0.000 0.442 175 E N 1.453 121.603 120.200 -0.084 0.000 2.106 175 E HA -0.014 4.338 4.350 0.003 0.000 0.192 175 E C 2.297 178.933 176.600 0.060 0.000 0.984 175 E CA 0.970 57.367 56.400 -0.005 0.000 0.806 175 E CB -0.455 29.295 29.700 0.083 0.000 0.750 175 E HN 0.480 nan 8.360 nan 0.000 0.458 176 A N 1.539 124.385 122.820 0.042 0.000 1.933 176 A HA -0.047 4.275 4.320 0.003 0.000 0.218 176 A C 2.410 179.957 177.584 -0.061 0.000 1.175 176 A CA 1.836 53.905 52.037 0.054 0.000 0.628 176 A CB -0.450 18.610 19.000 0.101 0.000 0.814 176 A HN 0.259 nan 8.150 nan 0.000 0.444 177 A N -0.289 122.434 122.820 -0.161 0.000 1.969 177 A HA -0.104 4.218 4.320 0.003 0.000 0.218 177 A C 2.235 179.694 177.584 -0.208 0.000 1.169 177 A CA 1.382 53.292 52.037 -0.211 0.000 0.635 177 A CB -0.374 18.482 19.000 -0.240 0.000 0.810 177 A HN 0.550 nan 8.150 nan 0.000 0.445 178 R N -1.991 118.325 120.500 -0.306 0.000 2.073 178 R HA 0.046 4.388 4.340 0.003 0.000 0.229 178 R C -0.557 175.357 176.300 -0.643 0.000 1.120 178 R CA 0.724 56.484 56.100 -0.566 0.000 0.967 178 R CB -0.101 29.572 30.300 -1.045 0.000 0.862 178 R HN 0.458 nan 8.270 nan 0.000 0.436 179 F N 0.627 120.537 119.950 -0.066 0.000 2.427 179 F HA 0.301 4.830 4.527 0.003 0.000 0.348 179 F C 0.939 176.780 175.800 0.070 0.000 1.125 179 F CA -0.815 57.214 58.000 0.048 0.000 0.989 179 F CB 1.697 40.753 39.000 0.094 0.000 1.165 179 F HN -0.302 nan 8.300 nan 0.000 0.442 180 K N 1.848 122.382 120.400 0.223 0.000 2.152 180 K HA -0.257 4.065 4.320 0.003 0.000 0.206 180 K C 1.603 178.329 176.600 0.211 0.000 1.048 180 K CA 1.591 57.978 56.287 0.167 0.000 0.933 180 K CB -0.163 32.420 32.500 0.138 0.000 0.721 180 K HN 0.685 nan 8.250 nan 0.000 0.447 181 Y N 1.499 121.914 120.300 0.191 0.000 2.181 181 Y HA -0.192 4.360 4.550 0.003 0.000 0.288 181 Y C 1.799 177.766 175.900 0.111 0.000 1.146 181 Y CA 1.374 59.551 58.100 0.128 0.000 1.164 181 Y CB -0.037 38.492 38.460 0.114 0.000 0.982 181 Y HN -0.052 nan 8.280 nan 0.000 0.515 182 I N -0.013 120.692 120.570 0.224 0.000 2.286 182 I HA -0.245 3.927 4.170 0.003 0.000 0.245 182 I C 2.496 178.675 176.117 0.104 0.000 1.104 182 I CA 1.623 63.003 61.300 0.134 0.000 1.397 182 I CB -0.553 37.571 38.000 0.207 0.000 1.072 182 I HN 0.280 nan 8.210 nan 0.000 0.417 183 E N 1.721 122.005 120.200 0.139 0.000 2.097 183 E HA -0.285 4.067 4.350 0.003 0.000 0.196 183 E C 1.737 178.417 176.600 0.134 0.000 1.000 183 E CA 1.941 58.453 56.400 0.187 0.000 0.804 183 E CB -0.155 29.601 29.700 0.092 0.000 0.740 183 E HN 0.592 nan 8.360 nan 0.000 0.454 184 N N -0.472 118.226 118.700 -0.002 0.000 2.331 184 N HA -0.124 4.618 4.740 0.003 0.000 0.180 184 N C 1.947 177.336 175.510 -0.203 0.000 1.019 184 N CA 0.473 53.469 53.050 -0.090 0.000 0.881 184 N CB 0.059 38.470 38.487 -0.127 0.000 0.972 184 N HN 0.152 nan 8.380 nan 0.000 0.435 185 Q N 0.657 120.278 119.800 -0.299 0.000 2.084 185 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 185 Q C 2.315 178.055 176.000 -0.434 0.000 0.978 185 Q CA 0.965 56.541 55.803 -0.379 0.000 0.844 185 Q CB -0.373 28.202 28.738 -0.273 0.000 0.898 185 Q HN 0.293 nan 8.270 nan 0.000 0.426 186 V N 1.404 121.241 119.914 -0.129 0.000 2.295 186 V HA -0.255 3.867 4.120 0.003 0.000 0.246 186 V C 2.258 178.351 176.094 -0.001 0.000 1.049 186 V CA 1.845 64.114 62.300 -0.052 0.000 1.024 186 V CB -0.465 31.333 31.823 -0.041 0.000 0.648 186 V HN 0.332 nan 8.190 nan 0.000 0.447 187 K N -0.198 120.248 120.400 0.077 0.000 2.097 187 K HA -0.130 4.192 4.320 0.003 0.000 0.205 187 K C 2.226 178.844 176.600 0.029 0.000 1.050 187 K CA 1.786 58.149 56.287 0.127 0.000 0.938 187 K CB -0.460 32.074 32.500 0.057 0.000 0.718 187 K HN 0.480 nan 8.250 nan 0.000 0.442 188 T N 1.626 116.124 114.554 -0.092 0.000 2.708 188 T HA -0.079 4.273 4.350 0.003 0.000 0.266 188 T C 1.209 175.828 174.700 -0.136 0.000 1.037 188 T CA 1.107 63.128 62.100 -0.131 0.000 1.146 188 T CB -0.112 68.632 68.868 -0.207 0.000 0.865 188 T HN 0.198 nan 8.240 nan 0.000 0.435 189 N N 0.744 119.284 118.700 -0.267 0.000 2.389 189 N HA 0.173 4.915 4.740 0.003 0.000 0.237 189 N C 0.552 176.020 175.510 -0.070 0.000 1.148 189 N CA -0.134 52.761 53.050 -0.258 0.000 0.854 189 N CB -0.051 38.023 38.487 -0.688 0.000 1.115 189 N HN 0.221 nan 8.380 nan 0.000 0.492 190 F N 1.909 121.784 119.950 -0.125 0.000 2.154 190 F HA -0.143 4.386 4.527 0.005 0.000 0.301 190 F C 1.063 176.848 175.800 -0.025 0.000 1.087 190 F CA 1.500 59.456 58.000 -0.073 0.000 1.274 190 F CB 0.056 39.024 39.000 -0.054 0.000 1.009 190 F HN 0.131 nan 8.300 nan 0.000 0.485 191 N N -0.493 118.256 118.700 0.082 0.000 2.279 191 N HA 0.137 4.879 4.740 0.003 0.000 0.226 191 N C -0.702 174.809 175.510 0.002 0.000 1.126 191 N CA -0.259 52.807 53.050 0.026 0.000 0.846 191 N CB 0.284 38.813 38.487 0.070 0.000 1.050 191 N HN 0.242 nan 8.380 nan 0.000 0.502 192 R N -1.043 119.459 120.500 0.004 0.000 2.799 192 R HA 0.437 4.779 4.340 0.003 0.000 0.270 192 R C -1.809 174.542 176.300 0.086 0.000 1.010 192 R CA -0.938 55.181 56.100 0.031 0.000 0.916 192 R CB 0.883 31.205 30.300 0.035 0.000 1.228 192 R HN -0.212 nan 8.270 nan 0.000 0.469 193 D N 1.663 122.104 120.400 0.069 0.000 2.304 193 D HA 0.342 4.984 4.640 0.003 0.000 0.250 193 D C -0.442 175.957 176.300 0.165 0.000 1.107 193 D CA 0.250 54.288 54.000 0.064 0.000 0.885 193 D CB 0.720 41.516 40.800 -0.008 0.000 1.192 193 D HN 0.396 nan 8.370 nan 0.000 0.436 194 F N -1.651 118.265 119.950 -0.056 0.000 2.629 194 F HA 0.663 5.193 4.527 0.004 0.000 0.316 194 F C -0.625 175.149 175.800 -0.043 0.000 1.081 194 F CA -1.167 56.805 58.000 -0.046 0.000 0.954 194 F CB 1.032 40.004 39.000 -0.048 0.000 1.337 194 F HN 0.013 nan 8.300 nan 0.000 0.474 195 S N 2.586 118.304 115.700 0.029 0.000 2.489 195 S HA 0.534 5.006 4.470 0.003 0.000 0.291 195 S C -2.677 171.931 174.600 0.013 0.000 1.151 195 S CA -1.157 56.990 58.200 -0.088 0.000 1.082 195 S CB 1.047 64.230 63.200 -0.029 0.000 1.019 195 S HN 0.509 nan 8.310 nan 0.000 0.492 196 P HA 0.129 nan 4.420 nan 0.000 0.271 196 P C -0.519 176.818 177.300 0.062 0.000 1.226 196 P CA -0.401 62.725 63.100 0.043 0.000 0.765 196 P CB 0.153 31.823 31.700 -0.050 0.000 0.835 197 N N 2.137 120.909 118.700 0.120 0.000 2.322 197 N HA -0.001 4.741 4.740 0.003 0.000 0.270 197 N C 0.529 176.070 175.510 0.050 0.000 1.286 197 N CA -0.035 53.065 53.050 0.083 0.000 0.948 197 N CB -0.200 38.350 38.487 0.105 0.000 1.164 197 N HN 0.135 nan 8.380 nan 0.000 0.551 198 D N -1.174 119.243 120.400 0.029 0.000 2.178 198 D HA -0.131 4.511 4.640 0.003 0.000 0.202 198 D C 1.382 177.679 176.300 -0.005 0.000 0.974 198 D CA 1.148 55.152 54.000 0.006 0.000 0.841 198 D CB -0.130 40.672 40.800 0.003 0.000 0.953 198 D HN 0.690 nan 8.370 nan 0.000 0.478 199 K N 0.607 121.001 120.400 -0.010 0.000 2.103 199 K HA -0.075 4.247 4.320 0.003 0.000 0.204 199 K C 1.866 178.418 176.600 -0.081 0.000 1.052 199 K CA 0.547 56.779 56.287 -0.090 0.000 0.945 199 K CB 0.121 32.463 32.500 -0.264 0.000 0.722 199 K HN -0.094 nan 8.250 nan 0.000 0.443 200 V N 2.093 122.048 119.914 0.069 0.000 2.233 200 V HA -0.303 3.819 4.120 0.003 0.000 0.247 200 V C 2.347 178.409 176.094 -0.054 0.000 1.050 200 V CA 1.891 64.234 62.300 0.072 0.000 1.010 200 V CB -0.463 31.440 31.823 0.134 0.000 0.637 200 V HN 0.341 nan 8.190 nan 0.000 0.444 201 L N -0.147 121.044 121.223 -0.053 0.000 2.083 201 L HA -0.210 4.132 4.340 0.003 0.000 0.209 201 L C 2.323 179.152 176.870 -0.068 0.000 1.083 201 L CA 2.063 56.853 54.840 -0.084 0.000 0.752 201 L CB -0.746 41.264 42.059 -0.082 0.000 0.899 201 L HN 0.426 nan 8.230 nan 0.000 0.433 202 D N 0.314 120.678 120.400 -0.061 0.000 2.097 202 D HA -0.156 4.486 4.640 0.003 0.000 0.197 202 D C 2.372 178.624 176.300 -0.081 0.000 0.984 202 D CA 1.004 54.977 54.000 -0.045 0.000 0.826 202 D CB 0.063 40.849 40.800 -0.024 0.000 0.973 202 D HN 0.149 nan 8.370 nan 0.000 0.460 203 L N 0.363 121.460 121.223 -0.210 0.000 2.012 203 L HA -0.163 4.179 4.340 0.003 0.000 0.210 203 L C 2.431 179.086 176.870 -0.358 0.000 1.073 203 L CA 1.328 55.888 54.840 -0.467 0.000 0.748 203 L CB -0.568 40.891 42.059 -1.000 0.000 0.891 203 L HN 0.156 nan 8.230 nan 0.000 0.431 204 E N -0.074 120.003 120.200 -0.206 0.000 2.097 204 E HA -0.288 4.064 4.350 0.003 0.000 0.196 204 E C 2.041 178.771 176.600 0.217 0.000 1.000 204 E CA 1.483 57.922 56.400 0.064 0.000 0.804 204 E CB -0.033 29.706 29.700 0.065 0.000 0.740 204 E HN 0.361 nan 8.360 nan 0.000 0.454 205 E N 0.121 120.403 120.200 0.137 0.000 2.285 205 E HA -0.018 4.334 4.350 0.003 0.000 0.194 205 E C 0.680 177.388 176.600 0.181 0.000 0.997 205 E CA 0.554 57.051 56.400 0.162 0.000 0.845 205 E CB 0.297 30.051 29.700 0.089 0.000 0.782 205 E HN 0.104 nan 8.360 nan 0.000 0.491 206 N N -0.910 117.907 118.700 0.196 0.000 2.291 206 N HA -0.009 4.733 4.740 0.003 0.000 0.244 206 N C 0.209 175.922 175.510 0.339 0.000 1.216 206 N CA -0.152 53.017 53.050 0.197 0.000 0.879 206 N CB 0.103 38.657 38.487 0.110 0.000 1.167 206 N HN 0.191 nan 8.380 nan 0.000 0.515 207 W N 2.172 123.631 121.300 0.266 0.000 2.335 207 W HA -0.055 4.606 4.660 0.002 0.000 0.311 207 W C 2.024 178.634 176.519 0.152 0.000 1.213 207 W CA 1.995 59.532 57.345 0.319 0.000 1.274 207 W CB -0.635 29.017 29.460 0.319 0.000 1.148 207 W HN 0.081 nan 8.180 nan 0.000 0.498 208 G N 0.093 108.947 108.800 0.091 0.000 2.404 208 G HA2 -0.322 3.640 3.960 0.003 0.000 0.215 208 G HA3 -0.322 3.640 3.960 0.003 0.000 0.215 208 G C 1.605 176.443 174.900 -0.104 0.000 1.174 208 G CA 1.215 46.226 45.100 -0.147 0.000 0.780 208 G HN 0.331 nan 8.290 nan 0.000 0.537 209 K N 0.136 120.535 120.400 -0.002 0.000 2.057 209 K HA -0.014 4.309 4.320 0.003 0.000 0.207 209 K C 2.488 179.078 176.600 -0.017 0.000 1.049 209 K CA 1.073 57.354 56.287 -0.009 0.000 0.931 209 K CB -0.279 32.233 32.500 0.020 0.000 0.714 209 K HN 0.362 nan 8.250 nan 0.000 0.440 210 I N 0.910 121.497 120.570 0.028 0.000 2.208 210 I HA -0.292 3.880 4.170 0.003 0.000 0.245 210 I C 2.292 178.397 176.117 -0.019 0.000 1.097 210 I CA 1.224 62.547 61.300 0.038 0.000 1.363 210 I CB -0.222 37.886 38.000 0.181 0.000 1.051 210 I HN 0.171 nan 8.210 nan 0.000 0.413 211 S N 0.090 115.724 115.700 -0.111 0.000 2.356 211 S HA -0.180 4.292 4.470 0.003 0.000 0.223 211 S C 2.060 176.595 174.600 -0.108 0.000 1.032 211 S CA 2.009 60.107 58.200 -0.171 0.000 1.005 211 S CB -0.428 62.525 63.200 -0.412 0.000 0.867 211 S HN 0.464 nan 8.310 nan 0.000 0.449 212 T N 2.493 116.971 114.554 -0.127 0.000 2.708 212 T HA -0.068 4.284 4.350 0.003 0.000 0.266 212 T C 2.171 176.865 174.700 -0.010 0.000 1.037 212 T CA 1.301 63.347 62.100 -0.090 0.000 1.146 212 T CB -0.614 68.196 68.868 -0.096 0.000 0.865 212 T HN 0.459 nan 8.240 nan 0.000 0.435 213 A N 1.274 124.082 122.820 -0.021 0.000 1.865 213 A HA -0.083 4.239 4.320 0.003 0.000 0.217 213 A C 2.321 179.910 177.584 0.009 0.000 1.191 213 A CA 1.497 53.525 52.037 -0.014 0.000 0.623 213 A CB -0.919 18.057 19.000 -0.040 0.000 0.826 213 A HN 0.524 nan 8.150 nan 0.000 0.444 214 I N -1.474 119.107 120.570 0.018 0.000 2.163 214 I HA -0.300 3.872 4.170 0.003 0.000 0.243 214 I C 2.528 178.750 176.117 0.174 0.000 1.085 214 I CA 2.007 63.340 61.300 0.054 0.000 1.347 214 I CB -0.540 37.497 38.000 0.062 0.000 1.044 214 I HN 0.603 nan 8.210 nan 0.000 0.408 215 H N 1.241 120.334 119.070 0.037 0.000 2.387 215 H HA -0.128 4.430 4.556 0.004 0.000 0.299 215 H C 1.631 176.973 175.328 0.024 0.000 1.090 215 H CA 1.995 58.050 56.048 0.012 0.000 1.332 215 H CB -0.069 29.645 29.762 -0.079 0.000 1.386 215 H HN 0.353 nan 8.280 nan 0.000 0.516 216 N N -0.177 118.585 118.700 0.103 0.000 2.336 216 N HA 0.032 4.774 4.740 0.003 0.000 0.189 216 N C -0.441 175.090 175.510 0.035 0.000 1.113 216 N CA -0.180 52.897 53.050 0.045 0.000 0.858 216 N CB 0.446 38.969 38.487 0.061 0.000 0.970 216 N HN 0.092 nan 8.380 nan 0.000 0.471 217 S N 1.191 116.939 115.700 0.081 0.000 2.562 217 S HA 0.072 4.544 4.470 0.003 0.000 0.281 217 S C 0.214 174.899 174.600 0.141 0.000 1.333 217 S CA 0.192 58.441 58.200 0.082 0.000 1.052 217 S CB 1.012 64.213 63.200 0.001 0.000 0.884 217 S HN 0.098 nan 8.310 nan 0.000 0.506 218 K N 2.733 123.181 120.400 0.081 0.000 2.358 218 K HA 0.195 4.517 4.320 0.003 0.000 0.260 218 K C 0.191 176.842 176.600 0.086 0.000 0.956 218 K CA -0.410 55.922 56.287 0.075 0.000 0.834 218 K CB 0.444 32.959 32.500 0.025 0.000 1.102 218 K HN 0.850 nan 8.250 nan 0.000 0.431 219 N N 2.750 121.526 118.700 0.127 0.000 2.710 219 N HA -0.278 4.464 4.740 0.003 0.000 0.249 219 N C 0.350 175.919 175.510 0.098 0.000 1.059 219 N CA 1.123 54.243 53.050 0.118 0.000 0.720 219 N CB -0.580 37.938 38.487 0.052 0.000 0.983 219 N HN 1.048 nan 8.380 nan 0.000 0.544 220 G N -2.101 106.758 108.800 0.099 0.000 2.141 220 G HA2 -0.109 3.853 3.960 0.003 0.000 0.242 220 G HA3 -0.109 3.853 3.960 0.003 0.000 0.242 220 G C -0.023 174.753 174.900 -0.206 0.000 0.982 220 G CA 0.559 45.526 45.100 -0.222 0.000 0.662 220 G HN 1.065 nan 8.290 nan 0.000 0.527 221 A N 0.529 123.287 122.820 -0.105 0.000 2.303 221 A HA 0.789 5.111 4.320 0.003 0.000 0.320 221 A C 0.511 178.048 177.584 -0.079 0.000 1.192 221 A CA -0.631 51.355 52.037 -0.085 0.000 0.821 221 A CB 0.795 19.770 19.000 -0.043 0.000 1.188 221 A HN 0.718 nan 8.150 nan 0.000 0.492 222 L N 3.336 124.504 121.223 -0.092 0.000 2.485 222 L HA 0.111 4.453 4.340 0.003 0.000 0.275 222 L C -1.174 175.666 176.870 -0.050 0.000 1.207 222 L CA -1.279 53.516 54.840 -0.076 0.000 0.855 222 L CB 0.454 42.458 42.059 -0.092 0.000 1.114 222 L HN 0.572 nan 8.230 nan 0.000 0.485 223 P HA -0.170 nan 4.420 nan 0.000 0.217 223 P C -0.488 176.794 177.300 -0.030 0.000 1.151 223 P CA 1.586 64.671 63.100 -0.025 0.000 0.849 223 P CB 0.120 31.810 31.700 -0.018 0.000 0.787 224 K N -3.888 116.488 120.400 -0.040 0.000 2.579 224 K HA 0.500 4.822 4.320 0.003 0.000 0.284 224 K C -3.363 173.201 176.600 -0.059 0.000 0.990 224 K CA -2.370 53.891 56.287 -0.042 0.000 0.880 224 K CB 0.523 33.002 32.500 -0.035 0.000 1.488 224 K HN -0.377 nan 8.250 nan 0.000 0.425 225 P HA 0.001 nan 4.420 nan 0.000 0.264 225 P C -1.122 176.119 177.300 -0.098 0.000 1.183 225 P CA -0.263 62.786 63.100 -0.084 0.000 0.763 225 P CB 0.291 31.950 31.700 -0.068 0.000 0.807 226 L N 3.902 125.039 121.223 -0.144 0.000 2.280 226 L HA 0.250 4.592 4.340 0.003 0.000 0.287 226 L C 0.021 176.774 176.870 -0.195 0.000 1.023 226 L CA 0.024 54.769 54.840 -0.158 0.000 0.819 226 L CB 0.729 42.673 42.059 -0.192 0.000 1.212 226 L HN 0.314 nan 8.230 nan 0.000 0.420 227 E N 6.039 126.161 120.200 -0.131 0.000 2.081 227 E HA 0.429 4.781 4.350 0.003 0.000 0.281 227 E C -0.719 175.825 176.600 -0.093 0.000 0.986 227 E CA -0.234 56.099 56.400 -0.111 0.000 0.796 227 E CB 1.271 30.939 29.700 -0.053 0.000 1.085 227 E HN 0.538 nan 8.360 nan 0.000 0.398 228 L N 1.931 123.085 121.223 -0.114 0.000 2.422 228 L HA 0.573 4.916 4.340 0.003 0.000 0.263 228 L C -0.021 176.923 176.870 0.123 0.000 1.110 228 L CA -1.141 53.689 54.840 -0.017 0.000 1.065 228 L CB 1.080 43.073 42.059 -0.110 0.000 1.701 228 L HN 0.260 nan 8.230 nan 0.000 0.548 229 K N 0.360 120.873 120.400 0.187 0.000 2.427 229 K HA 0.382 4.704 4.320 0.003 0.000 0.252 229 K C -1.278 175.399 176.600 0.129 0.000 0.931 229 K CA -0.630 55.744 56.287 0.145 0.000 0.793 229 K CB 2.048 34.581 32.500 0.056 0.000 1.211 229 K HN 0.412 nan 8.250 nan 0.000 0.426 230 N N 0.206 118.934 118.700 0.047 0.000 2.317 230 N HA 0.046 4.788 4.740 0.003 0.000 0.245 230 N C 1.185 176.644 175.510 -0.086 0.000 1.294 230 N CA 0.047 53.028 53.050 -0.115 0.000 0.924 230 N CB 0.531 38.937 38.487 -0.135 0.000 1.186 230 N HN 0.660 nan 8.380 nan 0.000 0.495 231 A N 0.514 123.273 122.820 -0.103 0.000 1.978 231 A HA -0.207 4.115 4.320 0.003 0.000 0.220 231 A C 1.250 178.832 177.584 -0.003 0.000 1.170 231 A CA 1.985 54.013 52.037 -0.016 0.000 0.636 231 A CB -0.584 18.431 19.000 0.026 0.000 0.810 231 A HN 0.860 nan 8.150 nan 0.000 0.448 232 D N -2.590 117.798 120.400 -0.020 0.000 2.328 232 D HA 0.304 4.946 4.640 0.003 0.000 0.221 232 D C 1.135 177.432 176.300 -0.005 0.000 1.072 232 D CA 0.873 54.867 54.000 -0.009 0.000 0.850 232 D CB -0.487 40.304 40.800 -0.014 0.000 0.922 232 D HN 0.762 nan 8.370 nan 0.000 0.516 233 G N 0.311 109.109 108.800 -0.003 0.000 2.195 233 G HA2 -0.292 3.670 3.960 0.003 0.000 0.246 233 G HA3 -0.292 3.670 3.960 0.003 0.000 0.246 233 G C 0.572 175.481 174.900 0.014 0.000 0.984 233 G CA 0.437 45.540 45.100 0.006 0.000 0.633 233 G HN 0.769 nan 8.290 nan 0.000 0.525 234 T N -0.958 113.603 114.554 0.012 0.000 2.900 234 T HA 0.456 4.808 4.350 0.003 0.000 0.307 234 T C 0.461 175.193 174.700 0.054 0.000 1.065 234 T CA 0.509 62.623 62.100 0.023 0.000 1.105 234 T CB 1.719 70.595 68.868 0.013 0.000 0.979 234 T HN 0.648 nan 8.240 nan 0.000 0.544 235 K N 0.968 121.405 120.400 0.062 0.000 2.448 235 K HA 0.180 4.502 4.320 0.003 0.000 0.278 235 K C -1.096 175.610 176.600 0.176 0.000 1.009 235 K CA -0.508 55.834 56.287 0.092 0.000 0.995 235 K CB 0.289 32.823 32.500 0.057 0.000 0.917 235 K HN 0.726 nan 8.250 nan 0.000 0.481 236 W N 7.333 128.614 121.300 -0.031 0.000 2.554 236 W HA 0.387 5.048 4.660 0.002 0.000 0.324 236 W C -1.642 174.860 176.519 -0.028 0.000 1.018 236 W CA -1.231 56.093 57.345 -0.034 0.000 1.243 236 W CB 0.497 29.928 29.460 -0.049 0.000 1.345 236 W HN 0.415 nan 8.180 nan 0.000 0.441 237 I N 7.240 127.814 120.570 0.007 0.000 2.315 237 I HA 0.225 4.397 4.170 0.003 0.000 0.291 237 I C -0.191 175.728 176.117 -0.330 0.000 1.006 237 I CA -0.969 60.228 61.300 -0.171 0.000 1.265 237 I CB 1.056 39.026 38.000 -0.049 0.000 1.387 237 I HN -0.011 nan 8.210 nan 0.000 0.475 238 V N 7.765 127.391 119.914 -0.481 0.000 2.394 238 V HA 0.260 4.382 4.120 0.003 0.000 0.282 238 V C 0.649 176.606 176.094 -0.229 0.000 1.031 238 V CA -0.241 61.791 62.300 -0.446 0.000 0.881 238 V CB 1.750 33.159 31.823 -0.689 0.000 0.982 238 V HN 0.689 nan 8.190 nan 0.000 0.451 239 L N 3.991 125.128 121.223 -0.143 0.000 2.642 239 L HA 0.397 4.739 4.340 0.003 0.000 0.233 239 L C 0.952 177.765 176.870 -0.095 0.000 1.077 239 L CA 0.417 55.198 54.840 -0.098 0.000 0.879 239 L CB 0.275 42.298 42.059 -0.060 0.000 1.151 239 L HN 0.515 nan 8.230 nan 0.000 0.495 240 R N -1.453 118.988 120.500 -0.098 0.000 2.795 240 R HA 0.358 4.700 4.340 0.003 0.000 0.275 240 R C 0.657 176.878 176.300 -0.131 0.000 0.981 240 R CA -0.628 55.406 56.100 -0.110 0.000 0.917 240 R CB 2.427 32.681 30.300 -0.076 0.000 1.202 240 R HN -0.317 nan 8.270 nan 0.000 0.469 241 V N 1.318 121.108 119.914 -0.208 0.000 2.407 241 V HA -0.249 3.873 4.120 0.003 0.000 0.248 241 V C 1.761 177.779 176.094 -0.128 0.000 1.055 241 V CA 2.416 64.569 62.300 -0.245 0.000 1.049 241 V CB -0.531 30.952 31.823 -0.566 0.000 0.662 241 V HN 0.860 nan 8.190 nan 0.000 0.455 242 D N -0.046 120.298 120.400 -0.094 0.000 2.312 242 D HA -0.186 4.456 4.640 0.003 0.000 0.211 242 D C 1.709 178.031 176.300 0.036 0.000 0.964 242 D CA 0.999 54.988 54.000 -0.017 0.000 0.877 242 D CB -0.284 40.511 40.800 -0.008 0.000 0.924 242 D HN 0.554 nan 8.370 nan 0.000 0.515 243 E N -0.555 119.670 120.200 0.042 0.000 2.107 243 E HA -0.030 4.322 4.350 0.003 0.000 0.191 243 E C 1.729 178.468 176.600 0.232 0.000 0.982 243 E CA 0.490 56.972 56.400 0.136 0.000 0.809 243 E CB 0.128 29.898 29.700 0.116 0.000 0.756 243 E HN 0.282 nan 8.360 nan 0.000 0.459 244 I N 0.593 121.234 120.570 0.119 0.000 3.526 244 I HA -0.046 4.126 4.170 0.003 0.000 0.294 244 I C 1.993 178.207 176.117 0.161 0.000 1.229 244 I CA 0.585 61.976 61.300 0.152 0.000 1.408 244 I CB 0.217 38.206 38.000 -0.017 0.000 1.127 244 I HN -0.187 nan 8.210 nan 0.000 0.439 245 K N 1.380 121.840 120.400 0.100 0.000 2.113 245 K HA -0.149 4.173 4.320 0.003 0.000 0.208 245 K C -0.739 175.938 176.600 0.128 0.000 1.047 245 K CA 1.916 58.263 56.287 0.099 0.000 0.928 245 K CB -1.040 31.497 32.500 0.062 0.000 0.716 245 K HN 0.253 nan 8.250 nan 0.000 0.446 246 P HA -0.135 nan 4.420 nan 0.000 0.221 246 P C 0.044 177.460 177.300 0.193 0.000 1.145 246 P CA 1.230 64.416 63.100 0.144 0.000 0.795 246 P CB 0.058 31.837 31.700 0.130 0.000 0.775 247 D N -1.655 118.897 120.400 0.253 0.000 2.354 247 D HA 0.037 4.679 4.640 0.003 0.000 0.209 247 D C 0.293 176.834 176.300 0.402 0.000 1.015 247 D CA 0.481 54.691 54.000 0.351 0.000 0.867 247 D CB 0.403 41.418 40.800 0.358 0.000 0.933 247 D HN 0.055 nan 8.370 nan 0.000 0.520 248 V N 0.878 120.951 119.914 0.265 0.000 2.370 248 V HA 0.463 4.585 4.120 0.003 0.000 0.279 248 V C 1.346 177.473 176.094 0.054 0.000 1.029 248 V CA -0.407 61.972 62.300 0.133 0.000 0.870 248 V CB 1.665 33.557 31.823 0.116 0.000 0.984 248 V HN 0.084 nan 8.190 nan 0.000 0.451 249 G N 4.605 113.389 108.800 -0.028 0.000 2.719 249 G HA2 0.342 4.304 3.960 0.003 0.000 0.211 249 G HA3 0.342 4.304 3.960 0.003 0.000 0.211 249 G C 0.127 175.017 174.900 -0.017 0.000 1.140 249 G CA 0.227 45.313 45.100 -0.023 0.000 0.790 249 G HN 0.468 nan 8.290 nan 0.000 0.529 250 L N 0.366 121.583 121.223 -0.009 0.000 2.505 250 L HA 0.440 4.782 4.340 0.003 0.000 0.259 250 L C -1.006 175.997 176.870 0.221 0.000 0.952 250 L CA -0.765 54.128 54.840 0.089 0.000 0.840 250 L CB 2.683 44.805 42.059 0.106 0.000 1.358 250 L HN -0.118 nan 8.230 nan 0.000 0.409 251 L N 1.939 123.246 121.223 0.140 0.000 2.334 251 L HA 0.404 4.746 4.340 0.003 0.000 0.277 251 L C 0.303 177.124 176.870 -0.081 0.000 1.075 251 L CA -0.328 54.516 54.840 0.007 0.000 0.804 251 L CB 1.308 43.348 42.059 -0.031 0.000 1.174 251 L HN 0.641 nan 8.230 nan 0.000 0.438 252 N N 0.963 119.320 118.700 -0.571 0.000 2.518 252 N HA -0.012 4.730 4.740 0.003 0.000 0.266 252 N C -0.711 174.619 175.510 -0.300 0.000 1.196 252 N CA -0.522 52.103 53.050 -0.707 0.000 0.947 252 N CB 0.642 38.283 38.487 -1.410 0.000 1.098 252 N HN 0.439 nan 8.380 nan 0.000 0.450 253 Y N 3.388 123.549 120.300 -0.231 0.000 2.721 253 Y HA 0.097 4.649 4.550 0.003 0.000 0.329 253 Y C -0.754 175.003 175.900 -0.237 0.000 1.211 253 Y CA 0.208 58.200 58.100 -0.179 0.000 1.512 253 Y CB 0.304 38.694 38.460 -0.116 0.000 1.249 253 Y HN 0.132 nan 8.280 nan 0.000 0.549 254 V N 6.871 126.154 119.914 -1.051 0.000 2.525 254 V HA 0.177 4.299 4.120 0.003 0.000 0.299 254 V C -0.335 174.996 176.094 -1.271 0.000 1.034 254 V CA -1.411 60.280 62.300 -1.014 0.000 0.863 254 V CB 1.641 32.878 31.823 -0.977 0.000 0.999 254 V HN 0.816 nan 8.190 nan 0.000 0.423 255 N N 2.783 120.962 118.700 -0.869 0.000 2.453 255 N HA 0.554 5.296 4.740 0.003 0.000 0.253 255 N C 0.377 175.760 175.510 -0.211 0.000 1.252 255 N CA 2.034 54.824 53.050 -0.435 0.000 0.917 255 N CB 0.979 39.392 38.487 -0.124 0.000 1.117 255 N HN 1.291 nan 8.380 nan 0.000 0.442 256 G N -0.081 108.704 108.800 -0.025 0.000 2.685 256 G HA2 -0.115 3.847 3.960 0.003 0.000 0.387 256 G HA3 -0.115 3.847 3.960 0.003 0.000 0.387 256 G C -0.442 174.542 174.900 0.139 0.000 1.324 256 G CA -0.272 44.875 45.100 0.078 0.000 0.878 256 G HN 0.826 nan 8.290 nan 0.000 0.527 257 T N -1.419 113.160 114.554 0.042 0.000 2.928 257 T HA 0.710 5.062 4.350 0.003 0.000 0.284 257 T C 0.708 175.254 174.700 -0.257 0.000 1.008 257 T CA 0.715 62.782 62.100 -0.055 0.000 1.057 257 T CB 0.424 69.257 68.868 -0.059 0.000 1.018 257 T HN 2.265 nan 8.240 nan 0.000 0.493 258 c N 3.099 121.506 118.600 -0.322 0.000 3.171 258 c HA 0.775 5.347 4.570 0.003 0.000 0.308 258 c C -0.310 173.575 174.090 -0.341 0.000 1.334 258 c CA -1.147 54.901 56.329 -0.468 0.000 1.473 258 c CB 0.814 42.917 42.510 -0.678 0.000 1.866 258 c HN 0.873 nan 8.230 nan 0.000 0.465 259 Q N 1.192 120.733 119.800 -0.431 0.000 2.244 259 Q HA 0.464 4.806 4.340 0.003 0.000 0.278 259 Q C 0.843 176.525 176.000 -0.530 0.000 1.093 259 Q CA 0.822 56.329 55.803 -0.494 0.000 0.916 259 Q CB 1.002 29.325 28.738 -0.693 0.000 1.159 259 Q HN 1.025 nan 8.270 nan 0.000 0.384 260 A N 3.574 126.212 122.820 -0.303 0.000 1.968 260 A HA 0.083 4.405 4.320 0.003 0.000 0.217 260 A C 0.863 178.338 177.584 -0.181 0.000 1.169 260 A CA 1.482 53.396 52.037 -0.205 0.000 0.638 260 A CB -0.233 18.696 19.000 -0.118 0.000 0.812 260 A HN 0.798 nan 8.150 nan 0.000 0.446 261 T N 0.000 114.440 114.554 -0.190 0.000 3.816 261 T HA 0.000 4.352 4.350 0.003 0.000 0.228 261 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 261 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658