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 3gdg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 P HA 0.643 nan 4.420 nan 0.000 0.339 2 P C 0.120 177.429 177.300 0.016 0.000 1.376 2 P CA -0.048 63.056 63.100 0.006 0.000 0.797 2 P CB 0.351 32.051 31.700 0.001 0.000 1.872 3 G N -1.400 107.411 108.800 0.018 0.000 3.286 3 G HA2 0.292 4.252 3.960 0.001 0.000 0.166 3 G HA3 0.292 4.252 3.960 0.001 0.000 0.166 3 G C -0.938 173.975 174.900 0.022 0.000 1.155 3 G CA -0.318 44.800 45.100 0.030 0.000 0.871 3 G HN 0.566 nan 8.290 nan 0.000 0.637 4 Q N 0.892 120.705 119.800 0.021 0.000 2.503 4 Q HA 0.380 4.721 4.340 0.001 0.000 0.227 4 Q C -0.139 175.877 176.000 0.027 0.000 1.109 4 Q CA -0.071 55.741 55.803 0.014 0.000 0.922 4 Q CB 0.326 29.066 28.738 0.002 0.000 1.249 4 Q HN 0.412 nan 8.270 nan 0.000 0.530 5 Q N 0.681 120.490 119.800 0.015 0.000 2.194 5 Q HA 0.684 5.025 4.340 0.001 0.000 0.245 5 Q C -0.516 175.491 176.000 0.011 0.000 0.993 5 Q CA -0.863 54.947 55.803 0.012 0.000 0.930 5 Q CB 1.259 29.992 28.738 -0.008 0.000 1.238 5 Q HN 0.668 nan 8.270 nan 0.000 0.486 6 A N 0.715 123.531 122.820 -0.006 0.000 2.406 6 A HA 0.165 4.486 4.320 0.001 0.000 0.243 6 A C 0.296 177.863 177.584 -0.029 0.000 1.082 6 A CA -0.050 51.978 52.037 -0.016 0.000 0.786 6 A CB 0.297 19.263 19.000 -0.057 0.000 1.029 6 A HN 0.619 nan 8.150 nan 0.000 0.495 7 T N -0.481 114.062 114.554 -0.018 0.000 2.906 7 T HA 0.096 4.447 4.350 0.001 0.000 0.320 7 T C 1.276 175.911 174.700 -0.109 0.000 1.088 7 T CA 0.676 62.754 62.100 -0.036 0.000 1.120 7 T CB 0.135 69.028 68.868 0.041 0.000 1.000 7 T HN 0.657 nan 8.240 nan 0.000 0.550 8 K N 2.402 122.645 120.400 -0.261 0.000 2.444 8 K HA 0.071 4.391 4.320 0.001 0.000 0.193 8 K C 0.097 176.510 176.600 -0.313 0.000 1.024 8 K CA 0.093 56.206 56.287 -0.290 0.000 1.077 8 K CB 0.092 32.395 32.500 -0.329 0.000 0.833 8 K HN 0.582 nan 8.250 nan 0.000 0.517 9 H N 1.840 120.907 119.070 -0.005 0.000 2.562 9 H HA 0.175 4.732 4.556 0.001 0.000 0.314 9 H C 0.412 175.737 175.328 -0.004 0.000 1.079 9 H CA -0.357 55.689 56.048 -0.003 0.000 1.349 9 H CB 1.722 31.483 29.762 -0.001 0.000 1.432 9 H HN 0.153 nan 8.280 nan 0.000 0.479 10 E N 1.590 121.858 120.200 0.114 0.000 2.216 10 E HA -0.036 4.314 4.350 0.001 0.000 0.192 10 E C 0.811 177.445 176.600 0.057 0.000 0.973 10 E CA 0.171 56.608 56.400 0.061 0.000 0.851 10 E CB 0.430 30.152 29.700 0.037 0.000 0.804 10 E HN 0.353 nan 8.360 nan 0.000 0.477 11 S N 0.846 116.584 115.700 0.064 0.000 2.565 11 S HA 0.154 4.625 4.470 0.001 0.000 0.274 11 S C 1.120 175.735 174.600 0.026 0.000 1.309 11 S CA -0.451 57.770 58.200 0.034 0.000 1.043 11 S CB 0.819 64.031 63.200 0.020 0.000 0.939 11 S HN 0.177 nan 8.310 nan 0.000 0.504 12 L N 4.657 125.890 121.223 0.017 0.000 2.109 12 L HA 0.020 4.361 4.340 0.001 0.000 0.207 12 L C 1.917 178.783 176.870 -0.006 0.000 1.086 12 L CA 1.130 55.979 54.840 0.015 0.000 0.760 12 L CB -0.285 41.785 42.059 0.019 0.000 0.910 12 L HN 0.783 nan 8.230 nan 0.000 0.437 13 L N -0.515 120.700 121.223 -0.014 0.000 2.191 13 L HA -0.227 4.114 4.340 0.001 0.000 0.212 13 L C 1.947 178.773 176.870 -0.072 0.000 1.103 13 L CA 0.915 55.738 54.840 -0.028 0.000 0.769 13 L CB -0.538 41.510 42.059 -0.018 0.000 0.908 13 L HN 0.312 nan 8.230 nan 0.000 0.438 14 D N -0.482 119.852 120.400 -0.109 0.000 2.194 14 D HA -0.129 4.512 4.640 0.001 0.000 0.204 14 D C 2.267 178.348 176.300 -0.364 0.000 0.964 14 D CA 0.880 54.713 54.000 -0.279 0.000 0.846 14 D CB 0.053 40.670 40.800 -0.305 0.000 0.962 14 D HN 0.423 nan 8.370 nan 0.000 0.490 15 Q N 0.015 119.731 119.800 -0.140 0.000 2.096 15 Q HA 0.039 4.380 4.340 0.001 0.000 0.197 15 Q C 2.427 178.399 176.000 -0.047 0.000 0.964 15 Q CA 0.543 56.323 55.803 -0.038 0.000 0.838 15 Q CB 0.097 28.857 28.738 0.037 0.000 0.906 15 Q HN 0.263 nan 8.270 nan 0.000 0.444 16 L N 0.725 121.923 121.223 -0.041 0.000 2.056 16 L HA -0.056 4.285 4.340 0.001 0.000 0.207 16 L C 1.461 178.309 176.870 -0.036 0.000 1.078 16 L CA 0.025 54.850 54.840 -0.024 0.000 0.749 16 L CB -0.288 41.770 42.059 -0.003 0.000 0.901 16 L HN 0.066 nan 8.230 nan 0.000 0.433 17 S N 0.220 115.883 115.700 -0.062 0.000 2.593 17 S HA -0.034 4.437 4.470 0.001 0.000 0.300 17 S C 0.552 175.126 174.600 -0.043 0.000 1.267 17 S CA -0.055 58.110 58.200 -0.057 0.000 1.065 17 S CB 0.286 63.433 63.200 -0.089 0.000 0.807 17 S HN 0.248 nan 8.310 nan 0.000 0.499 18 L N 3.778 124.989 121.223 -0.020 0.000 2.910 18 L HA 0.325 4.666 4.340 0.001 0.000 0.252 18 L C 0.945 177.820 176.870 0.008 0.000 1.195 18 L CA -0.310 54.528 54.840 -0.004 0.000 1.003 18 L CB -0.130 41.927 42.059 -0.004 0.000 1.328 18 L HN 0.639 nan 8.230 nan 0.000 0.540 19 K N 0.925 121.327 120.400 0.003 0.000 2.518 19 K HA 0.115 4.436 4.320 0.001 0.000 0.276 19 K C 1.313 177.932 176.600 0.032 0.000 0.974 19 K CA 1.124 57.423 56.287 0.019 0.000 0.986 19 K CB 0.424 32.931 32.500 0.010 0.000 0.901 19 K HN 0.231 nan 8.250 nan 0.000 0.497 20 G N 2.412 111.241 108.800 0.047 0.000 2.189 20 G HA2 -0.310 3.650 3.960 0.001 0.000 0.267 20 G HA3 -0.310 3.650 3.960 0.001 0.000 0.267 20 G C -0.266 174.675 174.900 0.067 0.000 0.975 20 G CA 0.907 46.042 45.100 0.059 0.000 0.644 20 G HN 0.597 nan 8.290 nan 0.000 0.537 21 K N -0.786 119.649 120.400 0.058 0.000 2.238 21 K HA 0.713 5.034 4.320 0.001 0.000 0.239 21 K C -0.556 176.070 176.600 0.043 0.000 0.987 21 K CA -0.928 55.394 56.287 0.058 0.000 0.857 21 K CB 2.783 35.310 32.500 0.046 0.000 1.154 21 K HN 0.004 nan 8.250 nan 0.000 0.439 22 V N 2.408 122.339 119.914 0.029 0.000 2.409 22 V HA 0.307 4.428 4.120 0.001 0.000 0.291 22 V C -0.660 175.372 176.094 -0.103 0.000 1.020 22 V CA -0.802 61.451 62.300 -0.079 0.000 0.848 22 V CB 1.583 33.335 31.823 -0.118 0.000 0.990 22 V HN 0.433 nan 8.190 nan 0.000 0.430 23 V N 5.488 125.301 119.914 -0.169 0.000 2.628 23 V HA 0.605 4.725 4.120 0.001 0.000 0.306 23 V C -0.274 175.651 176.094 -0.281 0.000 1.045 23 V CA -0.771 61.439 62.300 -0.151 0.000 0.905 23 V CB 2.152 33.916 31.823 -0.098 0.000 0.997 23 V HN 0.611 nan 8.190 nan 0.000 0.436 24 V N 5.452 125.156 119.914 -0.349 0.000 2.555 24 V HA 0.761 4.882 4.120 0.001 0.000 0.302 24 V C -0.869 174.896 176.094 -0.548 0.000 1.038 24 V CA -0.247 61.758 62.300 -0.491 0.000 0.887 24 V CB 2.062 33.501 31.823 -0.641 0.000 0.991 24 V HN 0.641 nan 8.190 nan 0.000 0.434 25 V N 6.088 125.768 119.914 -0.390 0.000 2.444 25 V HA 0.362 4.483 4.120 0.001 0.000 0.294 25 V C 1.087 177.036 176.094 -0.242 0.000 1.022 25 V CA 0.317 62.427 62.300 -0.317 0.000 0.850 25 V CB 1.461 33.146 31.823 -0.231 0.000 0.992 25 V HN 1.047 nan 8.190 nan 0.000 0.426 26 T N 0.495 114.919 114.554 -0.216 0.000 3.054 26 T HA 0.026 4.377 4.350 0.001 0.000 0.259 26 T C 1.775 176.450 174.700 -0.041 0.000 1.092 26 T CA 1.010 63.049 62.100 -0.101 0.000 1.121 26 T CB 0.182 69.038 68.868 -0.020 0.000 0.912 26 T HN 0.711 nan 8.240 nan 0.000 0.489 27 G N 1.513 110.283 108.800 -0.050 0.000 2.453 27 G HA2 0.396 4.356 3.960 0.001 0.000 0.215 27 G HA3 0.396 4.356 3.960 0.001 0.000 0.215 27 G C 0.796 175.693 174.900 -0.005 0.000 1.147 27 G CA 0.076 45.166 45.100 -0.016 0.000 0.802 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.553 123.356 122.820 -0.029 0.000 2.548 28 A HA 0.472 4.793 4.320 0.001 0.000 0.247 28 A C 1.245 178.852 177.584 0.037 0.000 1.067 28 A CA 1.123 53.156 52.037 -0.007 0.000 0.757 28 A CB 0.133 19.114 19.000 -0.031 0.000 0.996 28 A HN 1.202 nan 8.150 nan 0.000 0.504 29 S N 0.790 116.517 115.700 0.045 0.000 2.208 29 S HA 0.279 4.750 4.470 0.001 0.000 0.234 29 S C 0.482 175.104 174.600 0.038 0.000 0.907 29 S CA 0.533 58.772 58.200 0.066 0.000 1.616 29 S CB -0.860 62.404 63.200 0.106 0.000 1.218 29 S HN 1.877 nan 8.310 nan 0.000 0.588 30 G N 1.783 110.602 108.800 0.031 0.000 2.600 30 G HA2 0.660 4.621 3.960 0.001 0.000 0.303 30 G HA3 0.660 4.621 3.960 0.001 0.000 0.303 30 G C -2.144 172.772 174.900 0.027 0.000 1.253 30 G CA -1.663 43.452 45.100 0.026 0.000 0.974 30 G HN 0.000 nan 8.290 nan 0.000 0.483 31 P HA -0.024 nan 4.420 nan 0.000 0.222 31 P C 0.245 177.568 177.300 0.037 0.000 1.147 31 P CA 1.246 64.365 63.100 0.032 0.000 0.790 31 P CB 0.186 31.904 31.700 0.030 0.000 0.780 32 K N -1.749 118.673 120.400 0.037 0.000 2.409 32 K HA 0.698 5.018 4.320 0.001 0.000 0.252 32 K C -0.383 176.241 176.600 0.039 0.000 1.036 32 K CA -0.750 55.562 56.287 0.042 0.000 0.871 32 K CB 1.898 34.426 32.500 0.048 0.000 1.374 32 K HN 0.014 nan 8.250 nan 0.000 0.459 33 G N -0.116 108.712 108.800 0.046 0.000 2.428 33 G HA2 -0.077 3.884 3.960 0.001 0.000 0.681 33 G HA3 -0.077 3.884 3.960 0.001 0.000 0.681 33 G C 0.251 175.180 174.900 0.048 0.000 1.340 33 G CA -0.378 44.749 45.100 0.045 0.000 0.915 33 G HN 0.539 nan 8.290 nan 0.000 0.645 34 M N 0.855 120.494 119.600 0.064 0.000 2.108 34 M HA -0.050 4.430 4.480 0.001 0.000 0.261 34 M C 2.770 179.055 176.300 -0.025 0.000 1.066 34 M CA 2.583 57.938 55.300 0.092 0.000 1.107 34 M CB -0.602 32.091 32.600 0.154 0.000 1.356 34 M HN 0.853 nan 8.290 nan 0.000 0.406 35 G N 0.813 109.583 108.800 -0.050 0.000 2.459 35 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 35 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 35 G C 1.391 176.219 174.900 -0.119 0.000 1.183 35 G CA 0.924 45.952 45.100 -0.120 0.000 0.776 35 G HN 0.363 nan 8.290 nan 0.000 0.552 36 I N 0.702 121.242 120.570 -0.050 0.000 2.286 36 I HA -0.055 4.116 4.170 0.001 0.000 0.248 36 I C 2.265 178.362 176.117 -0.034 0.000 1.115 36 I CA 1.142 62.425 61.300 -0.029 0.000 1.392 36 I CB -0.203 37.802 38.000 0.009 0.000 1.065 36 I HN 0.058 nan 8.210 nan 0.000 0.418 37 E N 0.452 120.641 120.200 -0.018 0.000 2.347 37 E HA -0.025 4.326 4.350 0.001 0.000 0.196 37 E C 2.139 178.724 176.600 -0.026 0.000 1.008 37 E CA 0.925 57.331 56.400 0.010 0.000 0.852 37 E CB -0.222 29.519 29.700 0.068 0.000 0.783 37 E HN 0.603 nan 8.360 nan 0.000 0.505 38 A N 1.069 123.797 122.820 -0.153 0.000 1.874 38 A HA 0.084 4.405 4.320 0.001 0.000 0.214 38 A C 2.391 179.866 177.584 -0.181 0.000 1.189 38 A CA 1.408 53.277 52.037 -0.280 0.000 0.615 38 A CB -0.496 18.039 19.000 -0.776 0.000 0.830 38 A HN 0.243 nan 8.150 nan 0.000 0.443 39 A N 0.126 122.842 122.820 -0.174 0.000 1.908 39 A HA -0.196 4.125 4.320 0.001 0.000 0.218 39 A C 2.233 179.710 177.584 -0.179 0.000 1.181 39 A CA 1.744 53.693 52.037 -0.147 0.000 0.627 39 A CB -0.485 18.453 19.000 -0.104 0.000 0.818 39 A HN 0.543 nan 8.150 nan 0.000 0.445 40 R N -0.944 119.455 120.500 -0.169 0.000 2.070 40 R HA -0.098 4.243 4.340 0.001 0.000 0.233 40 R C 2.450 178.504 176.300 -0.411 0.000 1.137 40 R CA 1.345 57.262 56.100 -0.306 0.000 0.945 40 R CB -0.777 29.475 30.300 -0.081 0.000 0.845 40 R HN 0.528 nan 8.270 nan 0.000 0.430 41 G N 0.302 108.993 108.800 -0.181 0.000 2.418 41 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 41 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 41 G C 1.485 176.304 174.900 -0.136 0.000 1.158 41 G CA 1.028 46.060 45.100 -0.114 0.000 0.771 41 G HN 0.356 nan 8.290 nan 0.000 0.545 42 C N 0.801 120.025 119.300 -0.127 0.000 2.453 42 C HA 0.190 4.651 4.460 0.001 0.000 0.277 42 C C 3.557 178.456 174.990 -0.150 0.000 1.262 42 C CA 0.858 59.814 59.018 -0.102 0.000 1.718 42 C CB -0.950 26.740 27.740 -0.084 0.000 2.031 42 C HN 0.576 nan 8.230 nan 0.000 0.480 43 A N 0.180 122.848 122.820 -0.254 0.000 1.908 43 A HA -0.265 4.056 4.320 0.001 0.000 0.218 43 A C 2.099 179.498 177.584 -0.309 0.000 1.181 43 A CA 2.003 53.870 52.037 -0.282 0.000 0.627 43 A CB -0.760 17.998 19.000 -0.403 0.000 0.818 43 A HN 0.722 nan 8.150 nan 0.000 0.445 44 E N -1.026 118.853 120.200 -0.535 0.000 2.209 44 E HA -0.165 4.185 4.350 0.001 0.000 0.196 44 E C 1.416 178.002 176.600 -0.023 0.000 0.993 44 E CA 1.033 57.327 56.400 -0.177 0.000 0.819 44 E CB -0.093 29.542 29.700 -0.109 0.000 0.745 44 E HN 0.470 nan 8.360 nan 0.000 0.477 45 M N -0.777 118.785 119.600 -0.062 0.000 2.618 45 M HA 0.089 4.570 4.480 0.001 0.000 0.240 45 M C 1.252 177.549 176.300 -0.005 0.000 1.123 45 M CA 1.048 56.336 55.300 -0.021 0.000 1.060 45 M CB 0.185 32.770 32.600 -0.026 0.000 1.535 45 M HN 0.288 nan 8.290 nan 0.000 0.507 46 G N 0.761 109.563 108.800 0.004 0.000 2.132 46 G HA2 -0.121 3.840 3.960 0.001 0.000 0.228 46 G HA3 -0.121 3.840 3.960 0.001 0.000 0.228 46 G C 0.186 175.101 174.900 0.025 0.000 1.000 46 G CA 0.205 45.323 45.100 0.029 0.000 0.693 46 G HN 0.748 nan 8.290 nan 0.000 0.515 47 A N -0.429 122.393 122.820 0.003 0.000 2.269 47 A HA 0.976 5.297 4.320 0.001 0.000 0.319 47 A C 0.690 178.291 177.584 0.028 0.000 1.110 47 A CA 0.475 52.518 52.037 0.009 0.000 0.847 47 A CB 1.106 20.095 19.000 -0.018 0.000 1.161 47 A HN 2.053 nan 8.150 nan 0.000 0.497 48 A N 0.713 123.563 122.820 0.049 0.000 2.320 48 A HA 0.563 4.884 4.320 0.001 0.000 0.287 48 A C -0.401 177.157 177.584 -0.043 0.000 1.181 48 A CA -0.280 51.829 52.037 0.120 0.000 0.831 48 A CB -0.022 19.145 19.000 0.278 0.000 1.102 48 A HN 0.966 nan 8.150 nan 0.000 0.513 49 V N 1.984 121.896 119.914 -0.004 0.000 2.459 49 V HA 0.686 4.807 4.120 0.001 0.000 0.295 49 V C 0.407 176.460 176.094 -0.069 0.000 1.029 49 V CA -0.258 61.983 62.300 -0.098 0.000 0.874 49 V CB 1.435 33.228 31.823 -0.050 0.000 0.985 49 V HN 1.133 nan 8.190 nan 0.000 0.438 50 A N 6.597 129.296 122.820 -0.201 0.000 2.318 50 A HA 0.920 5.240 4.320 0.001 0.000 0.317 50 A C -0.571 176.999 177.584 -0.024 0.000 1.159 50 A CA -0.567 51.460 52.037 -0.017 0.000 0.799 50 A CB 0.902 19.812 19.000 -0.150 0.000 1.194 50 A HN 0.952 nan 8.150 nan 0.000 0.479 51 I N -0.028 120.595 120.570 0.088 0.000 2.846 51 I HA 0.900 5.071 4.170 0.001 0.000 0.307 51 I C -0.034 176.151 176.117 0.114 0.000 1.053 51 I CA -0.591 60.729 61.300 0.034 0.000 1.050 51 I CB 2.422 40.440 38.000 0.029 0.000 1.239 51 I HN 0.592 nan 8.210 nan 0.000 0.439 52 T N 1.047 115.631 114.554 0.049 0.000 2.942 52 T HA 0.726 5.077 4.350 0.001 0.000 0.289 52 T C -1.011 173.748 174.700 0.097 0.000 1.044 52 T CA -0.538 61.584 62.100 0.036 0.000 1.023 52 T CB 1.746 70.578 68.868 -0.060 0.000 1.123 52 T HN 0.806 nan 8.240 nan 0.000 0.512 53 Y N -0.874 119.449 120.300 0.039 0.000 2.504 53 Y HA 0.804 5.354 4.550 0.001 0.000 0.344 53 Y C 0.667 176.587 175.900 0.033 0.000 1.023 53 Y CA -1.201 56.916 58.100 0.028 0.000 1.020 53 Y CB 1.185 39.658 38.460 0.022 0.000 1.282 53 Y HN 0.724 nan 8.280 nan 0.000 0.454 54 A N 1.718 124.616 122.820 0.129 0.000 2.016 54 A HA 0.424 4.745 4.320 0.001 0.000 0.217 54 A C 0.587 178.268 177.584 0.161 0.000 1.162 54 A CA 1.320 53.401 52.037 0.074 0.000 0.662 54 A CB -0.347 18.702 19.000 0.081 0.000 0.812 54 A HN 0.813 nan 8.150 nan 0.000 0.450 55 S N -3.343 112.572 115.700 0.359 0.000 2.708 55 S HA 0.374 4.845 4.470 0.001 0.000 0.274 55 S C -0.729 173.988 174.600 0.195 0.000 0.927 55 S CA -0.009 58.424 58.200 0.388 0.000 1.002 55 S CB 0.275 63.599 63.200 0.206 0.000 1.265 55 S HN 1.151 nan 8.310 nan 0.000 0.457 56 R N 0.546 121.075 120.500 0.049 0.000 3.022 56 R HA -0.151 4.190 4.340 0.001 0.000 0.268 56 R C 0.584 176.757 176.300 -0.212 0.000 0.964 56 R CA 1.038 57.108 56.100 -0.050 0.000 0.653 56 R CB -1.739 28.559 30.300 -0.002 0.000 1.382 56 R HN 1.162 nan 8.270 nan 0.000 0.428 57 A N 1.734 124.261 122.820 -0.489 0.000 1.972 57 A HA -0.225 4.096 4.320 0.001 0.000 0.219 57 A C 1.735 179.022 177.584 -0.495 0.000 1.169 57 A CA 1.606 53.028 52.037 -1.025 0.000 0.635 57 A CB -0.174 18.155 19.000 -1.118 0.000 0.810 57 A HN 0.735 nan 8.150 nan 0.000 0.446 58 Q N -0.215 119.421 119.800 -0.273 0.000 2.156 58 Q HA -0.173 4.167 4.340 0.001 0.000 0.211 58 Q C 2.062 177.991 176.000 -0.118 0.000 0.995 58 Q CA 2.042 57.751 55.803 -0.158 0.000 0.877 58 Q CB -0.975 27.703 28.738 -0.099 0.000 0.920 58 Q HN 0.657 nan 8.270 nan 0.000 0.416 59 G N -0.521 108.216 108.800 -0.105 0.000 2.408 59 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 59 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 59 G C 1.404 176.278 174.900 -0.043 0.000 1.150 59 G CA 0.731 45.799 45.100 -0.053 0.000 0.776 59 G HN 0.470 nan 8.290 nan 0.000 0.542 60 A N 0.675 123.450 122.820 -0.075 0.000 2.014 60 A HA 0.067 4.388 4.320 0.001 0.000 0.218 60 A C 2.200 179.765 177.584 -0.031 0.000 1.163 60 A CA 1.557 53.585 52.037 -0.015 0.000 0.652 60 A CB -0.161 18.881 19.000 0.071 0.000 0.808 60 A HN 0.325 nan 8.150 nan 0.000 0.449 61 E N 0.351 120.498 120.200 -0.088 0.000 2.072 61 E HA -0.162 4.189 4.350 0.001 0.000 0.190 61 E C 1.806 178.386 176.600 -0.034 0.000 0.982 61 E CA 1.125 57.485 56.400 -0.067 0.000 0.803 61 E CB -0.336 29.308 29.700 -0.094 0.000 0.755 61 E HN 0.753 nan 8.360 nan 0.000 0.453 62 E N 1.246 121.426 120.200 -0.033 0.000 2.023 62 E HA -0.198 4.152 4.350 0.001 0.000 0.196 62 E C 1.977 178.580 176.600 0.005 0.000 1.003 62 E CA 1.226 57.617 56.400 -0.014 0.000 0.809 62 E CB -0.349 29.344 29.700 -0.012 0.000 0.755 62 E HN 0.326 nan 8.360 nan 0.000 0.449 63 N N 0.393 119.101 118.700 0.012 0.000 2.061 63 N HA -0.176 4.564 4.740 0.001 0.000 0.193 63 N C 2.013 177.547 175.510 0.041 0.000 1.030 63 N CA 1.274 54.342 53.050 0.031 0.000 0.856 63 N CB -0.112 38.393 38.487 0.031 0.000 1.023 63 N HN -0.067 nan 8.380 nan 0.000 0.424 64 V N 1.561 121.495 119.914 0.033 0.000 2.282 64 V HA -0.307 3.814 4.120 0.001 0.000 0.249 64 V C 2.071 178.190 176.094 0.042 0.000 1.057 64 V CA 1.772 64.097 62.300 0.042 0.000 1.032 64 V CB -0.496 31.343 31.823 0.026 0.000 0.645 64 V HN 0.309 nan 8.190 nan 0.000 0.447 65 K N -0.290 120.124 120.400 0.023 0.000 2.032 65 K HA -0.255 4.066 4.320 0.001 0.000 0.209 65 K C 2.267 178.886 176.600 0.031 0.000 1.048 65 K CA 1.976 58.275 56.287 0.019 0.000 0.927 65 K CB -0.254 32.249 32.500 0.004 0.000 0.712 65 K HN 0.590 nan 8.250 nan 0.000 0.441 66 E N 1.074 121.297 120.200 0.039 0.000 2.031 66 E HA -0.209 4.142 4.350 0.001 0.000 0.193 66 E C 2.032 178.687 176.600 0.093 0.000 0.994 66 E CA 1.113 57.543 56.400 0.050 0.000 0.800 66 E CB -0.046 29.688 29.700 0.057 0.000 0.752 66 E HN 0.182 nan 8.360 nan 0.000 0.447 67 L N 0.933 122.244 121.223 0.146 0.000 1.978 67 L HA -0.270 4.071 4.340 0.001 0.000 0.218 67 L C 2.607 179.614 176.870 0.230 0.000 1.075 67 L CA 1.902 56.900 54.840 0.264 0.000 0.767 67 L CB -0.635 41.523 42.059 0.166 0.000 0.890 67 L HN 0.241 nan 8.230 nan 0.000 0.434 68 E N -0.069 120.209 120.200 0.130 0.000 2.118 68 E HA -0.283 4.068 4.350 0.001 0.000 0.195 68 E C 2.002 178.635 176.600 0.055 0.000 0.992 68 E CA 1.248 57.704 56.400 0.094 0.000 0.804 68 E CB -0.141 29.597 29.700 0.063 0.000 0.741 68 E HN 0.391 nan 8.360 nan 0.000 0.458 69 K N 0.643 121.060 120.400 0.029 0.000 2.404 69 K HA -0.017 4.304 4.320 0.001 0.000 0.194 69 K C 1.669 178.229 176.600 -0.067 0.000 1.023 69 K CA 0.945 57.224 56.287 -0.012 0.000 1.094 69 K CB 0.350 32.842 32.500 -0.013 0.000 0.841 69 K HN 0.146 nan 8.250 nan 0.000 0.523 70 T N -2.990 111.496 114.554 -0.112 0.000 3.038 70 T HA 0.044 4.395 4.350 0.001 0.000 0.244 70 T C 1.347 175.694 174.700 -0.589 0.000 1.016 70 T CA 0.082 61.967 62.100 -0.359 0.000 1.098 70 T CB -0.228 68.366 68.868 -0.456 0.000 0.954 70 T HN 0.094 nan 8.240 nan 0.000 0.469 71 Y N 1.491 121.801 120.300 0.016 0.000 2.442 71 Y HA 0.526 5.077 4.550 0.001 0.000 0.250 71 Y C 1.985 177.896 175.900 0.019 0.000 1.113 71 Y CA -0.335 57.776 58.100 0.018 0.000 1.273 71 Y CB 0.196 38.669 38.460 0.021 0.000 1.138 71 Y HN 0.406 nan 8.280 nan 0.000 0.522 72 G N 1.494 110.355 108.800 0.101 0.000 2.160 72 G HA2 -0.303 3.658 3.960 0.001 0.000 0.251 72 G HA3 -0.303 3.658 3.960 0.001 0.000 0.251 72 G C 0.030 174.984 174.900 0.091 0.000 1.008 72 G CA 0.471 45.614 45.100 0.072 0.000 0.724 72 G HN 0.422 nan 8.290 nan 0.000 0.514 73 I N -3.407 117.238 120.570 0.125 0.000 2.947 73 I HA 0.852 5.023 4.170 0.001 0.000 0.314 73 I C 0.281 176.463 176.117 0.109 0.000 1.028 73 I CA -1.920 59.447 61.300 0.113 0.000 1.077 73 I CB 1.181 39.253 38.000 0.119 0.000 1.274 73 I HN -0.058 nan 8.210 nan 0.000 0.485 74 K N 2.228 122.700 120.400 0.120 0.000 2.174 74 K HA 0.798 5.119 4.320 0.001 0.000 0.275 74 K C -1.072 175.655 176.600 0.211 0.000 1.015 74 K CA -0.251 56.110 56.287 0.123 0.000 0.933 74 K CB 1.229 33.786 32.500 0.094 0.000 1.025 74 K HN 1.016 nan 8.250 nan 0.000 0.463 75 A N 3.513 126.449 122.820 0.193 0.000 2.605 75 A HA 0.627 4.948 4.320 0.001 0.000 0.294 75 A C -1.481 176.226 177.584 0.205 0.000 1.062 75 A CA -0.822 51.371 52.037 0.261 0.000 0.682 75 A CB 1.333 20.424 19.000 0.153 0.000 1.278 75 A HN 0.696 nan 8.150 nan 0.000 0.410 76 K N -0.400 120.162 120.400 0.268 0.000 2.522 76 K HA 0.790 5.111 4.320 0.001 0.000 0.275 76 K C -0.850 175.779 176.600 0.048 0.000 1.006 76 K CA -0.555 55.782 56.287 0.083 0.000 0.890 76 K CB 2.708 35.194 32.500 -0.022 0.000 1.475 76 K HN 1.166 nan 8.250 nan 0.000 0.441 77 A N 1.092 123.845 122.820 -0.111 0.000 2.355 77 A HA 0.799 5.120 4.320 0.001 0.000 0.324 77 A C -1.671 175.850 177.584 -0.106 0.000 1.117 77 A CA -0.430 51.629 52.037 0.037 0.000 0.785 77 A CB 0.510 19.590 19.000 0.134 0.000 1.254 77 A HN 0.571 nan 8.150 nan 0.000 0.453 78 Y N -0.013 120.370 120.300 0.139 0.000 2.609 78 Y HA 0.571 5.122 4.550 0.001 0.000 0.342 78 Y C 0.157 175.755 175.900 -0.504 0.000 1.058 78 Y CA -0.862 57.227 58.100 -0.020 0.000 1.055 78 Y CB 1.915 40.341 38.460 -0.057 0.000 1.292 78 Y HN 0.676 nan 8.280 nan 0.000 0.476 79 K N 1.094 121.198 120.400 -0.493 0.000 2.156 79 K HA 0.682 5.003 4.320 0.001 0.000 0.271 79 K C -1.614 174.751 176.600 -0.391 0.000 0.995 79 K CA -0.344 55.359 56.287 -0.973 0.000 0.890 79 K CB 1.041 33.139 32.500 -0.670 0.000 1.073 79 K HN 0.764 nan 8.250 nan 0.000 0.454 80 C N 4.340 123.441 119.300 -0.331 0.000 2.642 80 C HA 0.315 4.776 4.460 0.001 0.000 0.344 80 C C -1.371 173.562 174.990 -0.095 0.000 1.110 80 C CA -0.523 58.399 59.018 -0.160 0.000 1.298 80 C CB 1.355 29.031 27.740 -0.107 0.000 1.827 80 C HN 0.914 nan 8.230 nan 0.000 0.467 81 Q N 4.452 124.217 119.800 -0.058 0.000 2.563 81 Q HA 0.192 4.533 4.340 0.001 0.000 0.232 81 Q C 1.319 177.336 176.000 0.028 0.000 1.106 81 Q CA -0.332 55.468 55.803 -0.004 0.000 0.913 81 Q CB 1.438 30.180 28.738 0.006 0.000 1.175 81 Q HN 0.862 nan 8.270 nan 0.000 0.540 82 V N -0.671 119.271 119.914 0.047 0.000 2.511 82 V HA -0.327 3.794 4.120 0.001 0.000 0.257 82 V C 1.428 177.648 176.094 0.211 0.000 1.088 82 V CA 2.232 64.591 62.300 0.098 0.000 1.098 82 V CB -0.569 31.300 31.823 0.078 0.000 0.674 82 V HN 0.712 nan 8.190 nan 0.000 0.470 83 D N 0.578 121.080 120.400 0.169 0.000 2.378 83 D HA -0.009 4.632 4.640 0.001 0.000 0.227 83 D C 1.135 177.613 176.300 0.297 0.000 1.012 83 D CA 0.926 55.068 54.000 0.237 0.000 0.905 83 D CB 0.144 41.033 40.800 0.148 0.000 0.895 83 D HN 0.591 nan 8.370 nan 0.000 0.532 84 S N -0.441 115.344 115.700 0.140 0.000 2.530 84 S HA 0.184 4.654 4.470 0.001 0.000 0.322 84 S C 0.253 174.657 174.600 -0.327 0.000 1.085 84 S CA -0.829 57.344 58.200 -0.045 0.000 1.096 84 S CB 0.868 64.044 63.200 -0.040 0.000 0.988 84 S HN 0.115 nan 8.310 nan 0.000 0.466 85 Y N 4.624 124.432 120.300 -0.821 0.000 2.070 85 Y HA -0.142 4.409 4.550 0.001 0.000 0.280 85 Y C 2.224 177.901 175.900 -0.371 0.000 1.148 85 Y CA 2.672 60.253 58.100 -0.865 0.000 1.125 85 Y CB -0.557 37.502 38.460 -0.670 0.000 0.975 85 Y HN 0.909 nan 8.280 nan 0.000 0.492 86 E N -0.812 119.164 120.200 -0.374 0.000 2.147 86 E HA -0.308 4.043 4.350 0.001 0.000 0.199 86 E C 2.380 178.780 176.600 -0.335 0.000 1.005 86 E CA 1.753 57.947 56.400 -0.343 0.000 0.810 86 E CB -0.520 29.094 29.700 -0.144 0.000 0.736 86 E HN 0.455 nan 8.360 nan 0.000 0.460 87 S N -0.894 114.648 115.700 -0.264 0.000 2.368 87 S HA -0.147 4.324 4.470 0.001 0.000 0.225 87 S C 2.050 176.507 174.600 -0.239 0.000 1.030 87 S CA 1.306 59.386 58.200 -0.200 0.000 0.999 87 S CB -0.439 62.682 63.200 -0.131 0.000 0.844 87 S HN 0.589 nan 8.310 nan 0.000 0.459 88 C N 1.015 120.126 119.300 -0.315 0.000 2.466 88 C HA 0.082 4.543 4.460 0.001 0.000 0.278 88 C C 2.620 177.382 174.990 -0.379 0.000 1.288 88 C CA 0.785 59.631 59.018 -0.287 0.000 1.722 88 C CB -1.324 26.266 27.740 -0.251 0.000 2.017 88 C HN 0.741 nan 8.230 nan 0.000 0.488 89 E N 0.996 120.825 120.200 -0.619 0.000 2.072 89 E HA -0.201 4.149 4.350 0.001 0.000 0.191 89 E C 2.029 178.436 176.600 -0.322 0.000 0.985 89 E CA 1.120 57.201 56.400 -0.531 0.000 0.801 89 E CB 0.012 29.278 29.700 -0.724 0.000 0.750 89 E HN 0.551 nan 8.360 nan 0.000 0.452 90 K N 0.178 120.408 120.400 -0.283 0.000 2.148 90 K HA -0.147 4.174 4.320 0.001 0.000 0.204 90 K C 2.128 178.615 176.600 -0.188 0.000 1.050 90 K CA 0.827 57.000 56.287 -0.191 0.000 0.942 90 K CB -0.127 32.285 32.500 -0.147 0.000 0.724 90 K HN 0.121 nan 8.250 nan 0.000 0.446 91 L N 0.695 121.791 121.223 -0.212 0.000 2.083 91 L HA -0.158 4.182 4.340 0.001 0.000 0.209 91 L C 1.837 178.531 176.870 -0.294 0.000 1.083 91 L CA 1.580 56.272 54.840 -0.246 0.000 0.752 91 L CB -0.248 41.704 42.059 -0.178 0.000 0.899 91 L HN -0.103 nan 8.230 nan 0.000 0.433 92 V N -0.043 119.732 119.914 -0.231 0.000 2.323 92 V HA -0.245 3.876 4.120 0.001 0.000 0.244 92 V C 2.631 178.578 176.094 -0.245 0.000 1.041 92 V CA 1.948 64.106 62.300 -0.237 0.000 1.025 92 V CB -0.727 30.963 31.823 -0.221 0.000 0.656 92 V HN 0.550 nan 8.190 nan 0.000 0.451 93 K N 0.049 120.330 120.400 -0.199 0.000 2.063 93 K HA -0.246 4.075 4.320 0.001 0.000 0.208 93 K C 1.799 178.328 176.600 -0.119 0.000 1.048 93 K CA 2.104 58.304 56.287 -0.146 0.000 0.928 93 K CB -0.226 32.202 32.500 -0.120 0.000 0.713 93 K HN 0.444 nan 8.250 nan 0.000 0.442 94 D N 0.378 120.697 120.400 -0.135 0.000 2.077 94 D HA -0.135 4.506 4.640 0.001 0.000 0.196 94 D C 2.101 178.358 176.300 -0.071 0.000 0.986 94 D CA 1.227 55.188 54.000 -0.065 0.000 0.829 94 D CB -0.505 40.292 40.800 -0.004 0.000 0.983 94 D HN 0.026 nan 8.370 nan 0.000 0.453 95 V N 1.136 120.864 119.914 -0.309 0.000 2.250 95 V HA -0.270 3.851 4.120 0.001 0.000 0.250 95 V C 2.723 178.883 176.094 0.109 0.000 1.060 95 V CA 1.464 63.686 62.300 -0.130 0.000 1.030 95 V CB -0.683 30.940 31.823 -0.333 0.000 0.643 95 V HN 0.055 nan 8.190 nan 0.000 0.445 96 V N 0.051 119.924 119.914 -0.068 0.000 2.407 96 V HA -0.267 3.854 4.120 0.001 0.000 0.248 96 V C 2.664 178.780 176.094 0.036 0.000 1.055 96 V CA 1.977 64.251 62.300 -0.043 0.000 1.049 96 V CB -1.174 30.534 31.823 -0.191 0.000 0.662 96 V HN 0.591 nan 8.190 nan 0.000 0.455 97 A N 0.242 123.073 122.820 0.019 0.000 1.933 97 A HA -0.227 4.094 4.320 0.001 0.000 0.218 97 A C 1.893 179.501 177.584 0.041 0.000 1.175 97 A CA 2.059 54.112 52.037 0.027 0.000 0.628 97 A CB -0.439 18.572 19.000 0.019 0.000 0.814 97 A HN 0.616 nan 8.150 nan 0.000 0.444 98 D N -2.129 118.318 120.400 0.078 0.000 2.327 98 D HA 0.107 4.748 4.640 0.001 0.000 0.205 98 D C 0.963 177.181 176.300 -0.136 0.000 0.989 98 D CA 0.597 54.588 54.000 -0.016 0.000 0.873 98 D CB -0.128 40.677 40.800 0.008 0.000 0.955 98 D HN 0.521 nan 8.370 nan 0.000 0.515 99 F N -0.311 119.661 119.950 0.037 0.000 2.712 99 F HA 0.307 4.835 4.527 0.002 0.000 0.297 99 F C 2.003 177.822 175.800 0.032 0.000 1.114 99 F CA 0.450 58.472 58.000 0.036 0.000 1.305 99 F CB 0.982 40.001 39.000 0.032 0.000 1.086 99 F HN 0.093 nan 8.300 nan 0.000 0.599 100 G N 0.347 109.266 108.800 0.198 0.000 2.258 100 G HA2 -0.197 3.764 3.960 0.001 0.000 0.233 100 G HA3 -0.197 3.764 3.960 0.001 0.000 0.233 100 G C 0.126 175.122 174.900 0.160 0.000 1.006 100 G CA 0.265 45.449 45.100 0.140 0.000 0.620 100 G HN 0.481 nan 8.290 nan 0.000 0.511 101 Q N -1.177 118.728 119.800 0.175 0.000 2.874 101 Q HA 0.679 5.019 4.340 0.001 0.000 0.303 101 Q C -1.855 174.245 176.000 0.166 0.000 0.876 101 Q CA -1.093 54.855 55.803 0.242 0.000 0.765 101 Q CB 0.955 29.857 28.738 0.272 0.000 1.478 101 Q HN 0.585 nan 8.270 nan 0.000 0.434 102 I N 1.407 122.184 120.570 0.344 0.000 2.478 102 I HA 0.277 4.447 4.170 0.001 0.000 0.287 102 I C -0.355 176.043 176.117 0.468 0.000 1.042 102 I CA -0.555 60.883 61.300 0.229 0.000 1.067 102 I CB 1.865 39.917 38.000 0.087 0.000 1.233 102 I HN 0.677 nan 8.210 nan 0.000 0.431 103 D N 4.234 124.822 120.400 0.313 0.000 2.269 103 D HA 0.189 4.830 4.640 0.001 0.000 0.220 103 D C 0.612 177.109 176.300 0.329 0.000 0.962 103 D CA 0.724 54.893 54.000 0.282 0.000 0.884 103 D CB 0.737 41.614 40.800 0.129 0.000 1.023 103 D HN 0.530 nan 8.370 nan 0.000 0.484 104 A N 0.081 123.080 122.820 0.298 0.000 2.401 104 A HA 0.606 4.926 4.320 0.001 0.000 0.310 104 A C -1.667 176.122 177.584 0.341 0.000 1.075 104 A CA -0.506 51.729 52.037 0.330 0.000 0.746 104 A CB 1.603 20.703 19.000 0.166 0.000 1.277 104 A HN 0.091 nan 8.150 nan 0.000 0.425 105 F N 1.989 122.104 119.950 0.274 0.000 2.579 105 F HA 0.607 5.135 4.527 0.001 0.000 0.325 105 F C -0.975 174.899 175.800 0.123 0.000 1.162 105 F CA -0.493 57.589 58.000 0.138 0.000 0.946 105 F CB 1.317 40.374 39.000 0.096 0.000 1.211 105 F HN 0.425 nan 8.300 nan 0.000 0.447 106 I N 6.380 126.949 120.570 -0.001 0.000 2.337 106 I HA 0.424 4.594 4.170 0.001 0.000 0.285 106 I C -0.111 176.056 176.117 0.083 0.000 1.041 106 I CA -0.566 60.794 61.300 0.100 0.000 1.199 106 I CB 1.146 39.121 38.000 -0.042 0.000 1.370 106 I HN 0.651 nan 8.210 nan 0.000 0.470 107 A N 5.890 128.897 122.820 0.313 0.000 2.301 107 A HA 0.465 4.786 4.320 0.001 0.000 0.298 107 A C -0.357 177.315 177.584 0.148 0.000 1.185 107 A CA -0.397 51.819 52.037 0.298 0.000 0.830 107 A CB 0.420 19.623 19.000 0.337 0.000 1.112 107 A HN 0.823 nan 8.150 nan 0.000 0.508 108 N N 1.052 119.811 118.700 0.097 0.000 2.410 108 N HA 0.559 5.300 4.740 0.001 0.000 0.287 108 N C -0.930 174.607 175.510 0.045 0.000 1.044 108 N CA -0.345 52.743 53.050 0.063 0.000 0.881 108 N CB 1.455 39.968 38.487 0.042 0.000 1.405 108 N HN 0.737 nan 8.380 nan 0.000 0.490 109 A N 2.274 125.107 122.820 0.023 0.000 2.277 109 A HA 0.489 4.810 4.320 0.001 0.000 0.318 109 A C 0.901 178.490 177.584 0.009 0.000 1.339 109 A CA -0.548 51.489 52.037 0.001 0.000 0.875 109 A CB 0.676 19.652 19.000 -0.039 0.000 1.158 109 A HN 0.809 nan 8.150 nan 0.000 0.514 110 G N 1.731 110.547 108.800 0.028 0.000 2.813 110 G HA2 0.340 4.301 3.960 0.001 0.000 0.209 110 G HA3 0.340 4.301 3.960 0.001 0.000 0.209 110 G C 0.860 175.799 174.900 0.065 0.000 1.150 110 G CA 0.653 45.786 45.100 0.055 0.000 0.785 110 G HN 1.322 nan 8.290 nan 0.000 0.535 111 A N 1.234 124.065 122.820 0.018 0.000 2.591 111 A HA 0.434 4.755 4.320 0.001 0.000 0.244 111 A C 1.043 178.679 177.584 0.085 0.000 1.031 111 A CA 0.885 52.917 52.037 -0.007 0.000 0.767 111 A CB -0.256 18.624 19.000 -0.199 0.000 0.942 111 A HN 0.556 nan 8.150 nan 0.000 0.514 112 T N -0.156 114.423 114.554 0.042 0.000 2.948 112 T HA 0.791 5.142 4.350 0.001 0.000 0.285 112 T C -0.081 174.612 174.700 -0.012 0.000 1.019 112 T CA -0.184 61.894 62.100 -0.038 0.000 1.013 112 T CB 1.826 70.621 68.868 -0.121 0.000 1.117 112 T HN 1.639 nan 8.240 nan 0.000 0.533 113 A N 0.877 123.653 122.820 -0.073 0.000 2.355 113 A HA 0.665 4.986 4.320 0.001 0.000 0.324 113 A C 0.218 177.794 177.584 -0.013 0.000 1.117 113 A CA -0.711 51.323 52.037 -0.005 0.000 0.785 113 A CB 1.130 20.145 19.000 0.026 0.000 1.254 113 A HN 0.938 nan 8.150 nan 0.000 0.453 114 D N -0.260 120.158 120.400 0.030 0.000 2.479 114 D HA 0.228 4.869 4.640 0.001 0.000 0.218 114 D C 0.032 176.362 176.300 0.050 0.000 1.177 114 D CA 0.652 54.672 54.000 0.034 0.000 0.830 114 D CB -0.064 40.759 40.800 0.038 0.000 1.014 114 D HN 0.683 nan 8.370 nan 0.000 0.503 115 S N -2.171 113.568 115.700 0.065 0.000 2.643 115 S HA 0.621 5.092 4.470 0.001 0.000 0.266 115 S C 0.155 174.818 174.600 0.104 0.000 1.130 115 S CA -0.633 57.613 58.200 0.077 0.000 0.817 115 S CB 0.915 64.160 63.200 0.075 0.000 1.107 115 S HN 0.186 nan 8.310 nan 0.000 0.471 116 G N -0.221 108.642 108.800 0.105 0.000 2.588 116 G HA2 0.546 4.507 3.960 0.001 0.000 0.281 116 G HA3 0.546 4.507 3.960 0.001 0.000 0.281 116 G C 0.743 175.732 174.900 0.149 0.000 1.236 116 G CA -0.869 44.308 45.100 0.128 0.000 0.969 116 G HN 0.764 nan 8.290 nan 0.000 0.504 117 I N -0.396 120.269 120.570 0.159 0.000 2.361 117 I HA -0.140 4.030 4.170 0.001 0.000 0.251 117 I C 2.368 178.525 176.117 0.066 0.000 1.133 117 I CA 0.493 61.873 61.300 0.135 0.000 1.413 117 I CB -0.107 37.935 38.000 0.070 0.000 1.073 117 I HN 0.221 nan 8.210 nan 0.000 0.424 118 L N 0.031 121.286 121.223 0.054 0.000 2.027 118 L HA -0.201 4.140 4.340 0.001 0.000 0.206 118 L C 2.091 178.987 176.870 0.043 0.000 1.074 118 L CA 1.817 56.678 54.840 0.035 0.000 0.745 118 L CB -1.078 41.000 42.059 0.032 0.000 0.898 118 L HN 0.216 nan 8.230 nan 0.000 0.433 119 D N -0.513 119.921 120.400 0.057 0.000 2.162 119 D HA 0.008 4.649 4.640 0.001 0.000 0.203 119 D C 1.235 177.575 176.300 0.067 0.000 0.967 119 D CA 0.857 54.889 54.000 0.055 0.000 0.840 119 D CB 0.031 40.863 40.800 0.053 0.000 0.972 119 D HN 0.306 nan 8.370 nan 0.000 0.482 120 G N 0.613 109.469 108.800 0.094 0.000 2.539 120 G HA2 0.324 4.284 3.960 0.001 0.000 0.258 120 G HA3 0.324 4.284 3.960 0.001 0.000 0.258 120 G C 0.362 175.329 174.900 0.112 0.000 1.202 120 G CA -0.222 44.948 45.100 0.117 0.000 0.851 120 G HN 0.175 nan 8.290 nan 0.000 0.556 121 S N -0.445 115.324 115.700 0.115 0.000 2.713 121 S HA 0.294 4.765 4.470 0.001 0.000 0.277 121 S C 1.363 176.046 174.600 0.139 0.000 1.168 121 S CA -0.374 57.885 58.200 0.098 0.000 0.994 121 S CB 1.413 64.660 63.200 0.079 0.000 1.054 121 S HN 0.316 nan 8.310 nan 0.000 0.555 122 V N 1.053 121.029 119.914 0.103 0.000 2.358 122 V HA -0.117 4.004 4.120 0.001 0.000 0.246 122 V C 2.788 178.994 176.094 0.187 0.000 1.047 122 V CA 2.206 64.583 62.300 0.127 0.000 1.035 122 V CB -1.234 30.627 31.823 0.062 0.000 0.658 122 V HN 1.033 nan 8.190 nan 0.000 0.452 123 E N 0.639 120.920 120.200 0.135 0.000 2.058 123 E HA -0.271 4.080 4.350 0.001 0.000 0.194 123 E C 2.191 178.891 176.600 0.166 0.000 0.997 123 E CA 1.667 58.143 56.400 0.127 0.000 0.801 123 E CB -0.235 29.513 29.700 0.080 0.000 0.746 123 E HN 0.560 nan 8.360 nan 0.000 0.450 124 A N 0.212 123.135 122.820 0.171 0.000 1.930 124 A HA -0.166 4.155 4.320 0.001 0.000 0.217 124 A C 1.826 179.539 177.584 0.216 0.000 1.175 124 A CA 1.221 53.369 52.037 0.186 0.000 0.627 124 A CB -1.068 18.027 19.000 0.157 0.000 0.815 124 A HN 0.603 nan 8.150 nan 0.000 0.443 125 W N 1.215 122.562 121.300 0.078 0.000 2.353 125 W HA -0.172 4.489 4.660 0.001 0.000 0.319 125 W C 1.983 178.540 176.519 0.063 0.000 1.207 125 W CA 2.058 59.440 57.345 0.062 0.000 1.291 125 W CB -0.346 29.139 29.460 0.042 0.000 1.159 125 W HN 0.375 nan 8.180 nan 0.000 0.478 126 N N -1.173 117.717 118.700 0.317 0.000 2.091 126 N HA -0.286 4.455 4.740 0.001 0.000 0.193 126 N C 1.742 177.326 175.510 0.122 0.000 1.021 126 N CA 1.982 55.155 53.050 0.204 0.000 0.862 126 N CB -1.293 37.312 38.487 0.198 0.000 1.018 126 N HN 0.434 nan 8.380 nan 0.000 0.429 127 H N 0.551 119.645 119.070 0.039 0.000 2.256 127 H HA -0.052 4.505 4.556 0.001 0.000 0.299 127 H C 1.780 177.089 175.328 -0.032 0.000 1.071 127 H CA 1.815 57.872 56.048 0.016 0.000 1.280 127 H CB -0.127 29.651 29.762 0.027 0.000 1.370 127 H HN -0.062 nan 8.280 nan 0.000 0.490 128 V N 0.914 120.687 119.914 -0.236 0.000 2.380 128 V HA -0.257 3.864 4.120 0.001 0.000 0.251 128 V C 2.889 178.786 176.094 -0.327 0.000 1.063 128 V CA 1.587 63.688 62.300 -0.332 0.000 1.055 128 V CB -0.537 31.138 31.823 -0.247 0.000 0.657 128 V HN 0.304 nan 8.190 nan 0.000 0.455 129 V N -0.563 119.149 119.914 -0.336 0.000 2.453 129 V HA -0.257 3.864 4.120 0.001 0.000 0.247 129 V C 2.409 178.399 176.094 -0.174 0.000 1.048 129 V CA 2.100 64.218 62.300 -0.303 0.000 1.049 129 V CB -0.504 31.151 31.823 -0.280 0.000 0.672 129 V HN 0.581 nan 8.190 nan 0.000 0.457 130 Q N 0.140 119.873 119.800 -0.111 0.000 2.046 130 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 130 Q C 2.016 177.967 176.000 -0.083 0.000 0.975 130 Q CA 2.280 58.053 55.803 -0.050 0.000 0.836 130 Q CB -0.396 28.367 28.738 0.041 0.000 0.896 130 Q HN 0.443 nan 8.270 nan 0.000 0.428 131 V N 0.777 120.602 119.914 -0.149 0.000 2.323 131 V HA -0.163 3.958 4.120 0.001 0.000 0.244 131 V C 1.536 177.553 176.094 -0.128 0.000 1.041 131 V CA 2.048 64.264 62.300 -0.139 0.000 1.025 131 V CB -0.521 31.147 31.823 -0.259 0.000 0.656 131 V HN 0.342 nan 8.190 nan 0.000 0.451 132 D N -0.506 119.787 120.400 -0.177 0.000 2.162 132 D HA -0.024 4.617 4.640 0.001 0.000 0.205 132 D C 1.752 177.953 176.300 -0.164 0.000 0.964 132 D CA 0.772 54.670 54.000 -0.171 0.000 0.847 132 D CB -0.037 40.625 40.800 -0.230 0.000 0.988 132 D HN 0.298 nan 8.370 nan 0.000 0.480 133 L N 0.967 122.085 121.223 -0.175 0.000 2.117 133 L HA 0.088 4.429 4.340 0.001 0.000 0.200 133 L C 1.449 178.261 176.870 -0.097 0.000 1.110 133 L CA 1.452 56.205 54.840 -0.144 0.000 0.774 133 L CB -0.941 41.022 42.059 -0.160 0.000 0.934 133 L HN -0.167 nan 8.230 nan 0.000 0.456 134 N N 0.479 119.113 118.700 -0.110 0.000 2.192 134 N HA -0.147 4.594 4.740 0.001 0.000 0.188 134 N C 1.733 177.061 175.510 -0.303 0.000 1.013 134 N CA 1.412 54.388 53.050 -0.123 0.000 0.863 134 N CB -0.819 37.579 38.487 -0.149 0.000 0.990 134 N HN 0.598 nan 8.380 nan 0.000 0.430 135 G N -0.009 108.679 108.800 -0.187 0.000 2.432 135 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 135 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 135 G C 1.563 176.444 174.900 -0.032 0.000 1.135 135 G CA 1.288 46.344 45.100 -0.074 0.000 0.767 135 G HN 0.292 nan 8.290 nan 0.000 0.550 136 T N 0.767 115.299 114.554 -0.038 0.000 2.896 136 T HA -0.044 4.307 4.350 0.001 0.000 0.263 136 T C 1.897 176.594 174.700 -0.006 0.000 1.050 136 T CA 0.899 62.992 62.100 -0.013 0.000 1.140 136 T CB -0.225 68.627 68.868 -0.026 0.000 0.877 136 T HN 0.317 nan 8.240 nan 0.000 0.457 137 F N 2.135 122.009 119.950 -0.127 0.000 2.102 137 F HA -0.136 4.392 4.527 0.002 0.000 0.298 137 F C 2.117 177.938 175.800 0.035 0.000 1.105 137 F CA 1.302 59.244 58.000 -0.097 0.000 1.239 137 F CB -0.932 37.976 39.000 -0.153 0.000 0.991 137 F HN 0.323 nan 8.300 nan 0.000 0.474 138 H N -1.098 117.700 119.070 -0.452 0.000 2.352 138 H HA -0.206 4.351 4.556 0.002 0.000 0.299 138 H C 2.464 177.658 175.328 -0.223 0.000 1.097 138 H CA 1.491 57.318 56.048 -0.368 0.000 1.311 138 H CB -0.596 29.122 29.762 -0.074 0.000 1.377 138 H HN 0.370 nan 8.280 nan 0.000 0.504 139 C N 0.463 119.714 119.300 -0.083 0.000 2.436 139 C HA -0.155 4.305 4.460 0.001 0.000 0.277 139 C C 3.167 177.881 174.990 -0.459 0.000 1.241 139 C CA 0.990 59.832 59.018 -0.293 0.000 1.721 139 C CB -1.052 26.573 27.740 -0.191 0.000 2.043 139 C HN 0.689 nan 8.230 nan 0.000 0.472 140 A N 0.150 122.831 122.820 -0.231 0.000 1.883 140 A HA -0.256 4.065 4.320 0.001 0.000 0.217 140 A C 2.209 179.865 177.584 0.121 0.000 1.186 140 A CA 2.151 54.184 52.037 -0.007 0.000 0.624 140 A CB -0.650 18.369 19.000 0.031 0.000 0.822 140 A HN 0.698 nan 8.150 nan 0.000 0.444 141 K N -0.459 119.950 120.400 0.015 0.000 2.097 141 K HA -0.087 4.234 4.320 0.001 0.000 0.206 141 K C 2.134 178.861 176.600 0.211 0.000 1.049 141 K CA 1.151 57.498 56.287 0.100 0.000 0.933 141 K CB -0.292 32.137 32.500 -0.118 0.000 0.717 141 K HN 0.398 nan 8.250 nan 0.000 0.442 142 A N 0.476 123.347 122.820 0.084 0.000 1.873 142 A HA -0.106 4.215 4.320 0.001 0.000 0.215 142 A C 2.135 179.639 177.584 -0.133 0.000 1.186 142 A CA 1.510 53.531 52.037 -0.028 0.000 0.616 142 A CB -0.647 18.214 19.000 -0.231 0.000 0.823 142 A HN 0.230 nan 8.150 nan 0.000 0.442 143 V N -0.017 119.683 119.914 -0.356 0.000 2.871 143 V HA 0.019 4.140 4.120 0.001 0.000 0.256 143 V C 2.319 178.063 176.094 -0.583 0.000 1.082 143 V CA 1.717 63.694 62.300 -0.539 0.000 1.105 143 V CB -0.604 30.712 31.823 -0.845 0.000 0.713 143 V HN 0.558 nan 8.190 nan 0.000 0.473 144 G N -0.754 107.822 108.800 -0.374 0.000 2.446 144 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 144 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 144 G C 1.224 175.815 174.900 -0.515 0.000 1.168 144 G CA 1.313 46.037 45.100 -0.626 0.000 0.771 144 G HN 0.668 nan 8.290 nan 0.000 0.551 145 H N -1.472 117.457 119.070 -0.236 0.000 2.457 145 H HA -0.013 4.544 4.556 0.001 0.000 0.294 145 H C 2.223 177.433 175.328 -0.197 0.000 1.064 145 H CA 1.470 57.395 56.048 -0.207 0.000 1.330 145 H CB -0.129 29.573 29.762 -0.100 0.000 1.395 145 H HN 0.567 nan 8.280 nan 0.000 0.541 146 H N -0.282 118.699 119.070 -0.148 0.000 2.333 146 H HA -0.091 4.465 4.556 0.001 0.000 0.302 146 H C 1.476 176.765 175.328 -0.065 0.000 1.075 146 H CA 1.215 57.184 56.048 -0.132 0.000 1.348 146 H CB -0.320 29.334 29.762 -0.179 0.000 1.393 146 H HN 0.165 nan 8.280 nan 0.000 0.509 147 F N 1.236 121.028 119.950 -0.264 0.000 2.202 147 F HA -0.068 4.460 4.527 0.001 0.000 0.301 147 F C 2.507 178.028 175.800 -0.466 0.000 1.082 147 F CA 1.319 59.150 58.000 -0.281 0.000 1.313 147 F CB -0.621 38.291 39.000 -0.147 0.000 1.024 147 F HN 0.228 nan 8.300 nan 0.000 0.495 148 K N 0.320 120.344 120.400 -0.626 0.000 2.103 148 K HA -0.141 4.180 4.320 0.001 0.000 0.204 148 K C 1.912 178.166 176.600 -0.577 0.000 1.052 148 K CA 1.231 56.801 56.287 -1.195 0.000 0.945 148 K CB -0.027 31.750 32.500 -1.205 0.000 0.722 148 K HN 0.230 nan 8.250 nan 0.000 0.443 149 E N -0.100 119.882 120.200 -0.363 0.000 2.150 149 E HA -0.143 4.208 4.350 0.001 0.000 0.193 149 E C 1.848 178.325 176.600 -0.205 0.000 0.985 149 E CA 0.862 57.121 56.400 -0.234 0.000 0.814 149 E CB 0.163 29.765 29.700 -0.163 0.000 0.752 149 E HN 0.246 nan 8.360 nan 0.000 0.466 150 R N -0.692 119.662 120.500 -0.243 0.000 2.280 150 R HA 0.079 4.420 4.340 0.001 0.000 0.195 150 R C 1.244 177.485 176.300 -0.098 0.000 0.935 150 R CA 0.547 56.548 56.100 -0.166 0.000 1.033 150 R CB 0.544 30.725 30.300 -0.198 0.000 0.964 150 R HN 0.204 nan 8.270 nan 0.000 0.489 151 G N 1.324 110.065 108.800 -0.099 0.000 2.153 151 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 151 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 151 G C 0.107 175.023 174.900 0.026 0.000 0.994 151 G CA 0.913 46.008 45.100 -0.008 0.000 0.698 151 G HN 0.431 nan 8.290 nan 0.000 0.521 152 T N -1.876 112.668 114.554 -0.018 0.000 2.786 152 T HA 0.821 5.172 4.350 0.001 0.000 0.316 152 T C -0.241 174.257 174.700 -0.337 0.000 1.503 152 T CA 1.030 63.069 62.100 -0.101 0.000 1.019 152 T CB 1.432 70.252 68.868 -0.078 0.000 1.415 152 T HN 2.122 nan 8.240 nan 0.000 0.496 153 G N 0.764 109.212 108.800 -0.587 0.000 2.358 153 G HA2 0.452 4.413 3.960 0.001 0.000 0.303 153 G HA3 0.452 4.413 3.960 0.001 0.000 0.303 153 G C -1.409 172.953 174.900 -0.898 0.000 1.537 153 G CA 0.173 44.403 45.100 -1.450 0.000 0.928 153 G HN 0.990 nan 8.290 nan 0.000 0.656 154 S N -0.313 115.033 115.700 -0.589 0.000 2.789 154 S HA 0.557 5.028 4.470 0.001 0.000 0.286 154 S C -0.986 173.772 174.600 0.264 0.000 1.153 154 S CA -0.557 57.603 58.200 -0.068 0.000 1.084 154 S CB 0.911 64.119 63.200 0.013 0.000 1.036 154 S HN 1.529 nan 8.310 nan 0.000 0.484 155 L N 6.748 128.186 121.223 0.358 0.000 2.264 155 L HA 0.733 5.074 4.340 0.001 0.000 0.289 155 L C -1.217 175.792 176.870 0.232 0.000 1.044 155 L CA -0.162 54.947 54.840 0.449 0.000 0.807 155 L CB 1.288 43.677 42.059 0.550 0.000 1.192 155 L HN 0.436 nan 8.230 nan 0.000 0.425 156 V N 6.884 126.947 119.914 0.249 0.000 2.378 156 V HA 0.414 4.535 4.120 0.001 0.000 0.288 156 V C -0.023 176.163 176.094 0.154 0.000 1.016 156 V CA -0.549 61.838 62.300 0.146 0.000 0.840 156 V CB 1.223 33.198 31.823 0.252 0.000 0.994 156 V HN 0.756 nan 8.190 nan 0.000 0.431 157 I N 1.846 122.438 120.570 0.037 0.000 2.359 157 I HA 0.593 4.764 4.170 0.001 0.000 0.294 157 I C 0.294 176.433 176.117 0.038 0.000 0.987 157 I CA 0.281 61.611 61.300 0.050 0.000 1.225 157 I CB 1.854 39.845 38.000 -0.015 0.000 1.366 157 I HN 0.459 nan 8.210 nan 0.000 0.466 158 T N 7.134 121.746 114.554 0.097 0.000 2.776 158 T HA 0.564 4.914 4.350 0.001 0.000 0.292 158 T C 0.714 175.421 174.700 0.012 0.000 0.921 158 T CA 0.048 62.207 62.100 0.098 0.000 1.038 158 T CB 0.543 69.522 68.868 0.185 0.000 0.910 158 T HN 0.851 nan 8.240 nan 0.000 0.536 159 A N 3.306 126.109 122.820 -0.028 0.000 3.893 159 A HA 0.883 5.204 4.320 0.001 0.000 0.178 159 A C 0.712 178.253 177.584 -0.070 0.000 1.767 159 A CA -0.320 51.670 52.037 -0.078 0.000 1.675 159 A CB 0.137 19.087 19.000 -0.084 0.000 1.358 159 A HN 0.739 nan 8.150 nan 0.000 0.477 160 S N -3.089 112.580 115.700 -0.052 0.000 2.683 160 S HA 0.272 4.742 4.470 0.001 0.000 0.278 160 S C 0.429 175.052 174.600 0.039 0.000 1.059 160 S CA 0.206 58.387 58.200 -0.031 0.000 0.847 160 S CB 0.014 63.178 63.200 -0.060 0.000 1.078 160 S HN 1.092 nan 8.310 nan 0.000 0.456 161 M N 1.758 121.352 119.600 -0.011 0.000 2.374 161 M HA 0.114 4.595 4.480 0.001 0.000 0.264 161 M C 1.435 177.776 176.300 0.068 0.000 1.067 161 M CA 1.896 57.221 55.300 0.042 0.000 1.103 161 M CB -0.774 31.753 32.600 -0.122 0.000 1.402 161 M HN 0.378 nan 8.290 nan 0.000 0.444 162 S N 1.219 116.912 115.700 -0.011 0.000 2.493 162 S HA -0.046 4.425 4.470 0.001 0.000 0.243 162 S C 1.795 176.394 174.600 -0.001 0.000 0.991 162 S CA 1.221 59.435 58.200 0.023 0.000 0.957 162 S CB -0.627 62.670 63.200 0.162 0.000 0.756 162 S HN 0.822 nan 8.310 nan 0.000 0.521 163 G N -0.746 108.035 108.800 -0.033 0.000 2.939 163 G HA2 0.020 3.980 3.960 0.001 0.000 0.210 163 G HA3 0.020 3.980 3.960 0.001 0.000 0.210 163 G C 0.968 175.764 174.900 -0.173 0.000 1.160 163 G CA -0.055 44.965 45.100 -0.135 0.000 0.770 163 G HN 0.523 nan 8.290 nan 0.000 0.543 164 H N -0.366 118.682 119.070 -0.036 0.000 2.506 164 H HA 0.288 4.844 4.556 0.001 0.000 0.289 164 H C 1.078 176.412 175.328 0.010 0.000 1.009 164 H CA 0.721 56.760 56.048 -0.015 0.000 1.303 164 H CB 0.993 30.750 29.762 -0.008 0.000 1.453 164 H HN 0.389 nan 8.280 nan 0.000 0.526 165 I N -2.161 118.501 120.570 0.154 0.000 3.279 165 I HA 0.709 4.880 4.170 0.001 0.000 0.315 165 I C -1.080 175.104 176.117 0.112 0.000 1.187 165 I CA -1.544 59.834 61.300 0.130 0.000 0.953 165 I CB 2.305 40.412 38.000 0.178 0.000 1.279 165 I HN -0.190 nan 8.210 nan 0.000 0.465 166 A N 2.233 125.132 122.820 0.131 0.000 2.258 166 A HA 0.567 4.888 4.320 0.001 0.000 0.316 166 A C -0.578 177.119 177.584 0.189 0.000 1.279 166 A CA -0.521 51.600 52.037 0.140 0.000 0.876 166 A CB -0.229 18.855 19.000 0.140 0.000 1.170 166 A HN 0.761 nan 8.150 nan 0.000 0.520 167 N N 0.707 119.493 118.700 0.144 0.000 2.395 167 N HA 0.346 5.087 4.740 0.001 0.000 0.246 167 N C -0.846 174.866 175.510 0.335 0.000 1.246 167 N CA 0.944 54.093 53.050 0.166 0.000 0.879 167 N CB 0.248 38.745 38.487 0.016 0.000 1.098 167 N HN 0.622 nan 8.380 nan 0.000 0.444 168 F N 2.419 122.533 119.950 0.272 0.000 2.569 168 F HA 0.474 5.002 4.527 0.001 0.000 0.312 168 F C -2.017 174.040 175.800 0.428 0.000 1.109 168 F CA -1.996 56.177 58.000 0.288 0.000 0.919 168 F CB 2.445 41.594 39.000 0.248 0.000 1.211 168 F HN 0.420 nan 8.300 nan 0.000 0.446 169 P HA 0.061 nan 4.420 nan 0.000 0.261 169 P C -0.917 176.283 177.300 -0.166 0.000 1.268 169 P CA 0.243 62.882 63.100 -0.768 0.000 0.833 169 P CB 0.357 31.444 31.700 -1.021 0.000 1.231 170 Q N 0.769 120.601 119.800 0.054 0.000 2.392 170 Q HA 0.218 4.559 4.340 0.001 0.000 0.262 170 Q C 0.176 176.234 176.000 0.097 0.000 1.003 170 Q CA 0.394 56.253 55.803 0.093 0.000 0.888 170 Q CB 0.295 29.144 28.738 0.185 0.000 1.260 170 Q HN 0.029 nan 8.270 nan 0.000 0.435 171 E N 2.179 122.428 120.200 0.081 0.000 2.133 171 E HA 0.119 4.470 4.350 0.001 0.000 0.274 171 E C -0.699 175.956 176.600 0.091 0.000 0.930 171 E CA -0.403 56.056 56.400 0.098 0.000 0.770 171 E CB 1.281 31.036 29.700 0.093 0.000 1.104 171 E HN 0.690 nan 8.360 nan 0.000 0.403 172 Q N 0.812 120.673 119.800 0.102 0.000 2.706 172 Q HA 0.273 4.614 4.340 0.001 0.000 0.335 172 Q C 0.279 176.362 176.000 0.139 0.000 0.796 172 Q CA -0.236 55.623 55.803 0.094 0.000 1.046 172 Q CB 0.089 28.838 28.738 0.019 0.000 1.448 172 Q HN 0.113 nan 8.270 nan 0.000 0.385 173 T N 0.649 115.303 114.554 0.165 0.000 2.699 173 T HA -0.256 4.095 4.350 0.001 0.000 0.268 173 T C 2.032 176.831 174.700 0.165 0.000 1.036 173 T CA 2.449 64.666 62.100 0.196 0.000 1.147 173 T CB -0.117 68.903 68.868 0.254 0.000 0.862 173 T HN 0.683 nan 8.240 nan 0.000 0.446 174 S N 0.771 116.524 115.700 0.088 0.000 2.359 174 S HA -0.222 4.249 4.470 0.001 0.000 0.224 174 S C 1.875 176.301 174.600 -0.290 0.000 1.035 174 S CA 1.392 59.335 58.200 -0.428 0.000 1.018 174 S CB -1.052 61.696 63.200 -0.753 0.000 0.876 174 S HN 0.627 nan 8.310 nan 0.000 0.448 175 Y N 3.912 124.081 120.300 -0.219 0.000 2.114 175 Y HA -0.155 4.395 4.550 0.001 0.000 0.284 175 Y C 2.306 178.124 175.900 -0.137 0.000 1.143 175 Y CA 2.055 60.050 58.100 -0.174 0.000 1.135 175 Y CB -0.684 37.708 38.460 -0.114 0.000 0.980 175 Y HN 0.219 nan 8.280 nan 0.000 0.499 176 N N 0.114 118.875 118.700 0.102 0.000 2.036 176 N HA -0.218 4.523 4.740 0.001 0.000 0.195 176 N C 1.997 177.453 175.510 -0.089 0.000 1.037 176 N CA 1.994 55.053 53.050 0.015 0.000 0.855 176 N CB -0.987 37.552 38.487 0.087 0.000 1.033 176 N HN 0.329 nan 8.380 nan 0.000 0.423 177 V N 1.882 121.762 119.914 -0.057 0.000 2.287 177 V HA -0.233 3.887 4.120 0.001 0.000 0.248 177 V C 2.570 178.568 176.094 -0.161 0.000 1.053 177 V CA 1.936 64.201 62.300 -0.059 0.000 1.027 177 V CB -1.100 30.756 31.823 0.056 0.000 0.646 177 V HN 0.349 nan 8.190 nan 0.000 0.447 178 A N -0.503 122.154 122.820 -0.271 0.000 1.908 178 A HA -0.229 4.092 4.320 0.001 0.000 0.218 178 A C 2.272 179.690 177.584 -0.277 0.000 1.181 178 A CA 1.803 53.665 52.037 -0.293 0.000 0.627 178 A CB -0.456 18.328 19.000 -0.360 0.000 0.818 178 A HN 0.408 nan 8.150 nan 0.000 0.445 179 K N -0.107 120.083 120.400 -0.350 0.000 2.097 179 K HA -0.050 4.271 4.320 0.001 0.000 0.206 179 K C 2.250 178.716 176.600 -0.224 0.000 1.049 179 K CA 1.353 57.444 56.287 -0.327 0.000 0.933 179 K CB -0.858 31.398 32.500 -0.406 0.000 0.717 179 K HN 0.474 nan 8.250 nan 0.000 0.442 180 A N 0.906 123.612 122.820 -0.191 0.000 1.877 180 A HA -0.071 4.250 4.320 0.001 0.000 0.216 180 A C 2.499 180.007 177.584 -0.127 0.000 1.186 180 A CA 2.070 54.006 52.037 -0.169 0.000 0.620 180 A CB -1.155 17.767 19.000 -0.129 0.000 0.822 180 A HN 0.367 nan 8.150 nan 0.000 0.443 181 G N -0.857 107.875 108.800 -0.114 0.000 2.469 181 G HA2 -0.310 3.650 3.960 0.001 0.000 0.219 181 G HA3 -0.310 3.650 3.960 0.001 0.000 0.219 181 G C 1.571 176.417 174.900 -0.091 0.000 1.150 181 G CA 1.375 46.425 45.100 -0.083 0.000 0.763 181 G HN 0.527 nan 8.290 nan 0.000 0.561 182 C N 0.149 119.373 119.300 -0.126 0.000 2.440 182 C HA 0.109 4.570 4.460 0.001 0.000 0.278 182 C C 2.843 177.760 174.990 -0.122 0.000 1.295 182 C CA 0.343 59.286 59.018 -0.125 0.000 1.738 182 C CB -0.923 26.735 27.740 -0.138 0.000 1.987 182 C HN 0.483 nan 8.230 nan 0.000 0.492 183 I N -0.453 120.041 120.570 -0.126 0.000 2.202 183 I HA -0.237 3.934 4.170 0.001 0.000 0.242 183 I C 2.626 178.702 176.117 -0.069 0.000 1.091 183 I CA 1.611 62.838 61.300 -0.121 0.000 1.368 183 I CB -0.710 37.176 38.000 -0.190 0.000 1.058 183 I HN 0.517 nan 8.210 nan 0.000 0.410 184 H N 0.476 119.446 119.070 -0.165 0.000 2.495 184 H HA -0.107 4.450 4.556 0.002 0.000 0.287 184 H C 2.294 177.528 175.328 -0.156 0.000 1.033 184 H CA 0.862 56.821 56.048 -0.148 0.000 1.307 184 H CB 0.263 29.945 29.762 -0.132 0.000 1.401 184 H HN 0.301 nan 8.280 nan 0.000 0.555 185 M N 0.094 119.587 119.600 -0.180 0.000 2.175 185 M HA -0.122 4.359 4.480 0.001 0.000 0.264 185 M C 2.385 178.502 176.300 -0.305 0.000 1.063 185 M CA 1.563 56.716 55.300 -0.246 0.000 1.119 185 M CB -0.113 32.385 32.600 -0.170 0.000 1.377 185 M HN 0.306 nan 8.290 nan 0.000 0.415 186 A N 0.441 123.109 122.820 -0.252 0.000 2.015 186 A HA -0.120 4.201 4.320 0.001 0.000 0.219 186 A C 2.076 179.491 177.584 -0.281 0.000 1.163 186 A CA 1.174 53.050 52.037 -0.268 0.000 0.646 186 A CB -0.509 18.363 19.000 -0.213 0.000 0.806 186 A HN 0.546 nan 8.150 nan 0.000 0.448 187 R N -0.954 119.384 120.500 -0.270 0.000 2.057 187 R HA -0.070 4.271 4.340 0.001 0.000 0.229 187 R C 2.612 178.717 176.300 -0.325 0.000 1.136 187 R CA 1.425 57.374 56.100 -0.251 0.000 0.952 187 R CB -0.586 29.604 30.300 -0.184 0.000 0.848 187 R HN 0.503 nan 8.270 nan 0.000 0.430 188 S N 0.947 116.369 115.700 -0.462 0.000 2.370 188 S HA -0.079 4.392 4.470 0.001 0.000 0.226 188 S C 1.946 176.320 174.600 -0.377 0.000 1.033 188 S CA 1.090 59.041 58.200 -0.415 0.000 1.011 188 S CB -0.122 62.799 63.200 -0.466 0.000 0.852 188 S HN 0.198 nan 8.310 nan 0.000 0.457 189 L N 0.753 121.690 121.223 -0.477 0.000 2.217 189 L HA 0.021 4.362 4.340 0.001 0.000 0.211 189 L C 2.760 179.276 176.870 -0.591 0.000 1.107 189 L CA 0.853 55.257 54.840 -0.727 0.000 0.783 189 L CB -0.556 40.877 42.059 -1.042 0.000 0.919 189 L HN 0.367 nan 8.230 nan 0.000 0.442 190 A N 0.490 123.085 122.820 -0.374 0.000 1.933 190 A HA -0.272 4.049 4.320 0.001 0.000 0.218 190 A C 2.037 179.510 177.584 -0.186 0.000 1.175 190 A CA 2.300 54.198 52.037 -0.232 0.000 0.628 190 A CB -0.664 18.223 19.000 -0.188 0.000 0.814 190 A HN 0.499 nan 8.150 nan 0.000 0.444 191 N N -0.630 117.954 118.700 -0.193 0.000 2.250 191 N HA -0.125 4.616 4.740 0.001 0.000 0.181 191 N C 1.743 177.189 175.510 -0.106 0.000 1.017 191 N CA 1.436 54.404 53.050 -0.135 0.000 0.866 191 N CB -0.208 38.203 38.487 -0.127 0.000 0.985 191 N HN 0.611 nan 8.380 nan 0.000 0.429 192 E N -1.078 119.036 120.200 -0.144 0.000 2.072 192 E HA -0.130 4.221 4.350 0.001 0.000 0.191 192 E C 0.195 176.890 176.600 0.159 0.000 0.985 192 E CA 0.850 57.241 56.400 -0.016 0.000 0.801 192 E CB -0.033 29.622 29.700 -0.075 0.000 0.750 192 E HN 0.465 nan 8.360 nan 0.000 0.452 193 W N 1.989 123.087 121.300 -0.337 0.000 3.305 193 W HA 0.181 4.842 4.660 0.002 0.000 0.392 193 W C 1.401 177.436 176.519 -0.806 0.000 1.121 193 W CA -0.438 56.394 57.345 -0.854 0.000 1.909 193 W CB -0.501 28.481 29.460 -0.796 0.000 1.065 193 W HN 0.209 nan 8.180 nan 0.000 0.714 194 R N -0.383 119.998 120.500 -0.199 0.000 2.200 194 R HA -0.132 4.209 4.340 0.001 0.000 0.234 194 R C 0.449 176.676 176.300 -0.122 0.000 1.127 194 R CA 1.685 57.698 56.100 -0.145 0.000 0.989 194 R CB -0.343 29.912 30.300 -0.075 0.000 0.869 194 R HN -0.074 nan 8.270 nan 0.000 0.459 195 D N -0.214 120.123 120.400 -0.106 0.000 2.339 195 D HA 0.053 4.694 4.640 0.001 0.000 0.217 195 D C 0.634 177.014 176.300 0.133 0.000 1.050 195 D CA 0.487 54.516 54.000 0.048 0.000 0.856 195 D CB 0.345 41.237 40.800 0.154 0.000 0.922 195 D HN 0.550 nan 8.370 nan 0.000 0.518 196 F N -2.029 117.913 119.950 -0.014 0.000 2.897 196 F HA 0.598 5.126 4.527 0.001 0.000 0.377 196 F C 0.035 175.768 175.800 -0.113 0.000 0.917 196 F CA -0.705 57.253 58.000 -0.070 0.000 1.079 196 F CB 0.447 39.382 39.000 -0.109 0.000 1.068 196 F HN -0.110 nan 8.300 nan 0.000 0.581 197 A N 1.177 123.800 122.820 -0.329 0.000 2.587 197 A HA 0.849 5.169 4.320 0.001 0.000 0.293 197 A C -0.989 176.540 177.584 -0.092 0.000 1.087 197 A CA -1.021 50.898 52.037 -0.198 0.000 0.692 197 A CB 1.449 20.356 19.000 -0.156 0.000 1.291 197 A HN 0.248 nan 8.150 nan 0.000 0.407 198 R N -0.250 120.214 120.500 -0.061 0.000 2.598 198 R HA 0.717 5.058 4.340 0.001 0.000 0.279 198 R C -1.340 174.985 176.300 0.042 0.000 0.984 198 R CA -0.700 55.389 56.100 -0.020 0.000 0.999 198 R CB 1.943 32.230 30.300 -0.022 0.000 1.114 198 R HN 0.392 nan 8.270 nan 0.000 0.493 199 V N 2.529 122.428 119.914 -0.026 0.000 2.569 199 V HA 0.386 4.507 4.120 0.001 0.000 0.301 199 V C -0.734 175.267 176.094 -0.156 0.000 1.044 199 V CA -0.940 61.318 62.300 -0.070 0.000 0.874 199 V CB 1.679 33.391 31.823 -0.184 0.000 1.002 199 V HN 0.786 nan 8.190 nan 0.000 0.424 200 N N 1.938 120.502 118.700 -0.227 0.000 2.509 200 N HA 0.745 5.486 4.740 0.001 0.000 0.280 200 N C -0.935 174.284 175.510 -0.485 0.000 1.306 200 N CA -0.499 52.277 53.050 -0.456 0.000 0.782 200 N CB 2.568 40.526 38.487 -0.881 0.000 1.493 200 N HN 0.778 nan 8.380 nan 0.000 0.498 201 S N -0.416 114.973 115.700 -0.518 0.000 2.569 201 S HA 0.666 5.137 4.470 0.001 0.000 0.280 201 S C -0.917 173.514 174.600 -0.281 0.000 1.111 201 S CA -0.801 57.204 58.200 -0.325 0.000 0.887 201 S CB 1.291 64.383 63.200 -0.180 0.000 1.095 201 S HN 0.410 nan 8.310 nan 0.000 0.476 202 I N 1.972 122.450 120.570 -0.153 0.000 2.404 202 I HA 0.376 4.547 4.170 0.001 0.000 0.293 202 I C -0.334 175.763 176.117 -0.033 0.000 0.992 202 I CA -0.643 60.611 61.300 -0.077 0.000 1.149 202 I CB 2.164 40.084 38.000 -0.134 0.000 1.315 202 I HN 0.669 nan 8.210 nan 0.000 0.446 203 S N 7.494 123.191 115.700 -0.004 0.000 2.328 203 S HA 0.321 4.792 4.470 0.001 0.000 0.204 203 S C -2.374 172.208 174.600 -0.031 0.000 1.475 203 S CA -1.201 57.010 58.200 0.018 0.000 1.148 203 S CB 0.470 63.748 63.200 0.130 0.000 1.077 203 S HN 0.417 nan 8.310 nan 0.000 0.479 204 P HA 0.275 nan 4.420 nan 0.000 0.274 204 P C 0.594 177.829 177.300 -0.109 0.000 1.231 204 P CA -0.093 62.975 63.100 -0.053 0.000 0.790 204 P CB 0.915 32.605 31.700 -0.017 0.000 0.951 205 G N 1.189 109.909 108.800 -0.133 0.000 3.086 205 G HA2 0.147 4.108 3.960 0.001 0.000 0.159 205 G HA3 0.147 4.108 3.960 0.001 0.000 0.159 205 G C -0.785 173.924 174.900 -0.318 0.000 1.654 205 G CA -0.254 44.675 45.100 -0.284 0.000 1.078 205 G HN 0.374 nan 8.290 nan 0.000 0.558 206 Y N 0.925 121.116 120.300 -0.183 0.000 2.584 206 Y HA 0.302 4.853 4.550 0.001 0.000 0.351 206 Y C 0.168 176.046 175.900 -0.036 0.000 1.030 206 Y CA -0.395 57.607 58.100 -0.164 0.000 1.332 206 Y CB 0.296 38.654 38.460 -0.171 0.000 1.148 206 Y HN -0.081 nan 8.280 nan 0.000 0.528 207 I N 3.583 124.220 120.570 0.112 0.000 2.355 207 I HA 0.077 4.247 4.170 0.001 0.000 0.288 207 I C 0.234 176.423 176.117 0.120 0.000 0.999 207 I CA -1.237 60.126 61.300 0.106 0.000 1.163 207 I CB 1.333 39.377 38.000 0.073 0.000 1.316 207 I HN 0.479 nan 8.210 nan 0.000 0.454 208 D N 5.467 125.943 120.400 0.127 0.000 2.482 208 D HA -0.027 4.614 4.640 0.001 0.000 0.244 208 D C 1.342 177.700 176.300 0.096 0.000 1.242 208 D CA 0.189 54.263 54.000 0.123 0.000 1.097 208 D CB 0.547 41.419 40.800 0.121 0.000 1.109 208 D HN 0.657 nan 8.370 nan 0.000 0.510 209 T N -0.347 114.259 114.554 0.087 0.000 3.088 209 T HA 0.212 4.563 4.350 0.001 0.000 0.259 209 T C 1.347 176.085 174.700 0.063 0.000 1.122 209 T CA 0.276 62.417 62.100 0.069 0.000 1.095 209 T CB 0.351 69.253 68.868 0.056 0.000 0.930 209 T HN 0.404 nan 8.240 nan 0.000 0.508 210 G N 0.818 109.662 108.800 0.074 0.000 2.188 210 G HA2 -0.044 3.917 3.960 0.001 0.000 0.112 210 G HA3 -0.044 3.917 3.960 0.001 0.000 0.112 210 G C 0.043 174.995 174.900 0.088 0.000 1.048 210 G CA -0.225 44.922 45.100 0.078 0.000 0.720 210 G HN 0.508 nan 8.290 nan 0.000 0.487 211 L N 1.285 122.565 121.223 0.095 0.000 3.425 211 L HA 0.215 4.556 4.340 0.001 0.000 0.330 211 L C 1.935 178.924 176.870 0.198 0.000 1.317 211 L CA 0.473 55.376 54.840 0.106 0.000 0.940 211 L CB 0.611 42.619 42.059 -0.085 0.000 1.378 211 L HN 0.288 nan 8.230 nan 0.000 0.611 212 S N -2.443 113.369 115.700 0.188 0.000 2.489 212 S HA -0.075 4.396 4.470 0.001 0.000 0.228 212 S C 1.127 175.820 174.600 0.156 0.000 0.995 212 S CA 0.623 58.926 58.200 0.171 0.000 0.934 212 S CB -0.061 63.226 63.200 0.144 0.000 0.771 212 S HN 0.366 nan 8.310 nan 0.000 0.522 213 D N 1.428 121.948 120.400 0.199 0.000 2.178 213 D HA -0.008 4.633 4.640 0.001 0.000 0.202 213 D C 1.228 177.563 176.300 0.058 0.000 0.974 213 D CA 0.806 54.867 54.000 0.103 0.000 0.841 213 D CB -0.501 40.344 40.800 0.075 0.000 0.953 213 D HN 0.457 nan 8.370 nan 0.000 0.478 214 F N 1.092 121.044 119.950 0.004 0.000 2.206 214 F HA -0.016 4.512 4.527 0.001 0.000 0.298 214 F C 1.307 177.091 175.800 -0.026 0.000 1.090 214 F CA 0.187 58.185 58.000 -0.003 0.000 1.323 214 F CB -0.570 38.439 39.000 0.015 0.000 1.028 214 F HN -0.277 nan 8.300 nan 0.000 0.492 215 V N 2.678 122.692 119.914 0.167 0.000 2.521 215 V HA 0.077 4.198 4.120 0.001 0.000 0.286 215 V C -1.952 174.076 176.094 -0.110 0.000 1.034 215 V CA -1.709 60.591 62.300 0.001 0.000 1.045 215 V CB 0.221 32.025 31.823 -0.033 0.000 0.974 215 V HN -0.109 nan 8.190 nan 0.000 0.480 216 P HA 0.063 nan 4.420 nan 0.000 0.265 216 P C 0.632 177.792 177.300 -0.232 0.000 1.187 216 P CA 0.066 63.062 63.100 -0.172 0.000 0.766 216 P CB 0.504 32.102 31.700 -0.171 0.000 0.820 217 K N 2.067 122.364 120.400 -0.172 0.000 2.103 217 K HA -0.204 4.117 4.320 0.001 0.000 0.207 217 K C 1.623 178.088 176.600 -0.225 0.000 1.048 217 K CA 1.617 57.799 56.287 -0.174 0.000 0.930 217 K CB -0.135 32.302 32.500 -0.105 0.000 0.716 217 K HN 0.543 nan 8.250 nan 0.000 0.444 218 E N 0.243 120.322 120.200 -0.203 0.000 2.058 218 E HA -0.170 4.181 4.350 0.001 0.000 0.194 218 E C 2.022 178.432 176.600 -0.317 0.000 0.997 218 E CA 1.781 58.059 56.400 -0.204 0.000 0.801 218 E CB -0.222 29.383 29.700 -0.159 0.000 0.746 218 E HN 0.315 nan 8.360 nan 0.000 0.450 219 T N 1.342 115.634 114.554 -0.436 0.000 2.821 219 T HA -0.154 4.197 4.350 0.001 0.000 0.267 219 T C 1.799 175.848 174.700 -1.086 0.000 1.046 219 T CA 1.044 62.708 62.100 -0.727 0.000 1.139 219 T CB -0.136 68.260 68.868 -0.788 0.000 0.871 219 T HN 0.202 nan 8.240 nan 0.000 0.454 220 Q N 0.737 120.024 119.800 -0.855 0.000 2.230 220 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 220 Q C 2.382 177.902 176.000 -0.800 0.000 0.963 220 Q CA 0.889 56.181 55.803 -0.851 0.000 0.866 220 Q CB -0.153 28.258 28.738 -0.545 0.000 0.931 220 Q HN 0.634 nan 8.270 nan 0.000 0.452 221 Q N 0.374 119.901 119.800 -0.454 0.000 2.245 221 Q HA -0.013 4.328 4.340 0.001 0.000 0.201 221 Q C 2.070 178.004 176.000 -0.109 0.000 0.955 221 Q CA 0.496 56.177 55.803 -0.204 0.000 0.870 221 Q CB 0.109 28.786 28.738 -0.102 0.000 0.945 221 Q HN 0.360 nan 8.270 nan 0.000 0.461 222 L N -0.373 120.734 121.223 -0.195 0.000 2.072 222 L HA -0.115 4.226 4.340 0.001 0.000 0.205 222 L C 1.664 178.629 176.870 0.158 0.000 1.079 222 L CA 0.820 55.637 54.840 -0.038 0.000 0.752 222 L CB -0.050 41.940 42.059 -0.116 0.000 0.906 222 L HN 0.317 nan 8.230 nan 0.000 0.436 223 W N 0.435 121.693 121.300 -0.069 0.000 2.378 223 W HA -0.142 4.518 4.660 0.000 0.000 0.313 223 W C 2.667 179.293 176.519 0.179 0.000 1.197 223 W CA 1.310 58.651 57.345 -0.006 0.000 1.304 223 W CB -1.467 27.707 29.460 -0.477 0.000 1.148 223 W HN 0.364 nan 8.180 nan 0.000 0.494 224 H N -0.199 119.029 119.070 0.262 0.000 2.426 224 H HA -0.162 4.395 4.556 0.001 0.000 0.298 224 H C 2.305 177.732 175.328 0.164 0.000 1.107 224 H CA 1.646 57.805 56.048 0.186 0.000 1.298 224 H CB -0.199 29.628 29.762 0.107 0.000 1.377 224 H HN 0.037 nan 8.280 nan 0.000 0.519 225 S N 0.010 115.873 115.700 0.272 0.000 2.522 225 S HA -0.032 4.439 4.470 0.001 0.000 0.227 225 S C 1.706 176.402 174.600 0.161 0.000 0.986 225 S CA 0.455 58.762 58.200 0.177 0.000 0.929 225 S CB 0.045 63.324 63.200 0.132 0.000 0.769 225 S HN 0.317 nan 8.310 nan 0.000 0.529 226 M N 0.746 120.486 119.600 0.233 0.000 2.371 226 M HA 0.456 4.937 4.480 0.001 0.000 0.246 226 M C -0.579 175.782 176.300 0.101 0.000 1.103 226 M CA 0.221 55.606 55.300 0.141 0.000 1.010 226 M CB 0.382 33.125 32.600 0.240 0.000 1.457 226 M HN 0.223 nan 8.290 nan 0.000 0.486 227 I N 1.698 122.421 120.570 0.255 0.000 2.355 227 I HA 0.206 4.377 4.170 0.001 0.000 0.288 227 I C -1.503 174.695 176.117 0.136 0.000 0.999 227 I CA -1.928 59.532 61.300 0.266 0.000 1.163 227 I CB 1.554 39.768 38.000 0.357 0.000 1.316 227 I HN -0.103 nan 8.210 nan 0.000 0.454 228 P HA -0.151 nan 4.420 nan 0.000 0.219 228 P C 1.405 178.734 177.300 0.050 0.000 1.146 228 P CA 1.479 64.608 63.100 0.048 0.000 0.808 228 P CB 0.254 31.967 31.700 0.023 0.000 0.779 229 M N -1.638 117.999 119.600 0.062 0.000 2.562 229 M HA 0.096 4.577 4.480 0.001 0.000 0.257 229 M C 1.239 177.558 176.300 0.031 0.000 1.099 229 M CA 1.116 56.441 55.300 0.042 0.000 1.099 229 M CB -0.782 31.844 32.600 0.043 0.000 1.427 229 M HN 0.034 nan 8.290 nan 0.000 0.489 230 G N 2.921 111.756 108.800 0.058 0.000 2.225 230 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 230 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 230 G C -0.049 174.787 174.900 -0.107 0.000 1.024 230 G CA 0.926 46.048 45.100 0.036 0.000 0.784 230 G HN 0.609 nan 8.290 nan 0.000 0.507 231 R N -1.777 118.648 120.500 -0.124 0.000 2.733 231 R HA 0.624 4.965 4.340 0.001 0.000 0.272 231 R C -1.249 175.008 176.300 -0.072 0.000 1.029 231 R CA -1.169 54.742 56.100 -0.314 0.000 0.888 231 R CB 0.631 30.830 30.300 -0.168 0.000 1.251 231 R HN -0.015 nan 8.270 nan 0.000 0.464 232 D N -0.110 120.276 120.400 -0.023 0.000 2.358 232 D HA 0.293 4.933 4.640 0.001 0.000 0.244 232 D C 0.241 176.599 176.300 0.097 0.000 1.163 232 D CA 0.110 54.203 54.000 0.154 0.000 0.945 232 D CB 1.198 42.126 40.800 0.214 0.000 1.152 232 D HN 0.617 nan 8.370 nan 0.000 0.451 233 G N -0.456 108.411 108.800 0.112 0.000 2.511 233 G HA2 0.606 4.567 3.960 0.001 0.000 0.316 233 G HA3 0.606 4.567 3.960 0.001 0.000 0.316 233 G C -0.687 174.260 174.900 0.078 0.000 1.210 233 G CA -0.535 44.611 45.100 0.076 0.000 0.969 233 G HN 0.330 nan 8.290 nan 0.000 0.492 234 L N 0.157 121.419 121.223 0.065 0.000 2.362 234 L HA 0.404 4.745 4.340 0.001 0.000 0.271 234 L C 1.486 178.400 176.870 0.072 0.000 1.002 234 L CA -1.054 53.827 54.840 0.068 0.000 0.818 234 L CB 2.222 44.317 42.059 0.059 0.000 1.298 234 L HN 0.676 nan 8.230 nan 0.000 0.420 235 A N 2.365 125.233 122.820 0.081 0.000 2.084 235 A HA -0.215 4.106 4.320 0.001 0.000 0.221 235 A C 1.974 179.617 177.584 0.099 0.000 1.161 235 A CA 2.037 54.132 52.037 0.097 0.000 0.653 235 A CB -0.537 18.519 19.000 0.092 0.000 0.802 235 A HN 0.890 nan 8.150 nan 0.000 0.457 236 K N -0.214 120.233 120.400 0.079 0.000 2.365 236 K HA -0.039 4.282 4.320 0.001 0.000 0.199 236 K C 1.087 177.729 176.600 0.070 0.000 1.045 236 K CA 1.412 57.744 56.287 0.075 0.000 0.962 236 K CB -0.139 32.399 32.500 0.063 0.000 0.759 236 K HN 0.535 nan 8.250 nan 0.000 0.469 237 E N 0.748 120.986 120.200 0.063 0.000 2.481 237 E HA 0.048 4.399 4.350 0.001 0.000 0.195 237 E C 1.444 178.069 176.600 0.043 0.000 1.047 237 E CA 0.192 56.619 56.400 0.045 0.000 0.867 237 E CB 0.102 29.824 29.700 0.035 0.000 0.858 237 E HN 0.360 nan 8.360 nan 0.000 0.513 238 L N 0.942 122.214 121.223 0.082 0.000 2.357 238 L HA 0.007 4.347 4.340 0.001 0.000 0.211 238 L C 2.428 179.396 176.870 0.163 0.000 1.075 238 L CA 0.377 55.267 54.840 0.082 0.000 0.830 238 L CB -0.263 41.908 42.059 0.187 0.000 0.996 238 L HN 0.056 nan 8.230 nan 0.000 0.467 239 K N 0.979 121.513 120.400 0.225 0.000 2.211 239 K HA -0.124 4.197 4.320 0.001 0.000 0.204 239 K C 1.867 178.561 176.600 0.158 0.000 1.047 239 K CA 1.592 58.025 56.287 0.243 0.000 0.935 239 K CB -0.631 31.950 32.500 0.134 0.000 0.728 239 K HN 0.226 nan 8.250 nan 0.000 0.452 240 G N 1.428 110.277 108.800 0.082 0.000 2.421 240 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 240 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 240 G C 1.756 176.677 174.900 0.036 0.000 1.171 240 G CA 1.070 46.195 45.100 0.042 0.000 0.775 240 G HN 0.475 nan 8.290 nan 0.000 0.543 241 A N -0.155 122.658 122.820 -0.011 0.000 1.930 241 A HA 0.057 4.377 4.320 0.001 0.000 0.217 241 A C 2.188 179.814 177.584 0.070 0.000 1.175 241 A CA 1.368 53.382 52.037 -0.039 0.000 0.627 241 A CB -0.616 18.330 19.000 -0.090 0.000 0.815 241 A HN 0.461 nan 8.150 nan 0.000 0.443 242 Y N -0.675 119.724 120.300 0.165 0.000 2.114 242 Y HA -0.197 4.354 4.550 0.001 0.000 0.284 242 Y C 2.610 178.589 175.900 0.131 0.000 1.143 242 Y CA 1.496 59.700 58.100 0.172 0.000 1.135 242 Y CB -0.223 38.296 38.460 0.098 0.000 0.980 242 Y HN 0.120 nan 8.280 nan 0.000 0.499 243 V N -0.796 119.259 119.914 0.235 0.000 2.626 243 V HA -0.285 3.836 4.120 0.001 0.000 0.252 243 V C 1.841 177.976 176.094 0.068 0.000 1.067 243 V CA 1.514 63.888 62.300 0.123 0.000 1.081 243 V CB -0.803 31.066 31.823 0.076 0.000 0.686 243 V HN 0.469 nan 8.190 nan 0.000 0.468 244 Y N 0.790 121.052 120.300 -0.064 0.000 2.049 244 Y HA -0.271 4.280 4.550 0.001 0.000 0.277 244 Y C 2.121 177.894 175.900 -0.211 0.000 1.143 244 Y CA 1.920 59.890 58.100 -0.216 0.000 1.115 244 Y CB -0.638 37.559 38.460 -0.439 0.000 0.975 244 Y HN 0.278 nan 8.280 nan 0.000 0.487 245 F N -0.059 119.808 119.950 -0.138 0.000 2.234 245 F HA -0.042 4.486 4.527 0.001 0.000 0.299 245 F C 2.544 178.285 175.800 -0.098 0.000 1.087 245 F CA 1.156 59.053 58.000 -0.172 0.000 1.340 245 F CB -1.105 37.908 39.000 0.023 0.000 1.031 245 F HN 0.182 nan 8.300 nan 0.000 0.500 246 A N -0.741 122.163 122.820 0.139 0.000 2.072 246 A HA 0.066 4.387 4.320 0.001 0.000 0.216 246 A C 1.472 179.071 177.584 0.026 0.000 1.156 246 A CA 0.739 52.840 52.037 0.106 0.000 0.701 246 A CB -0.720 18.357 19.000 0.130 0.000 0.816 246 A HN 0.302 nan 8.150 nan 0.000 0.458 247 S N -1.051 114.631 115.700 -0.031 0.000 2.730 247 S HA 0.365 4.836 4.470 0.001 0.000 0.284 247 S C 0.052 174.608 174.600 -0.073 0.000 1.153 247 S CA -0.226 57.948 58.200 -0.042 0.000 0.995 247 S CB 0.912 64.089 63.200 -0.039 0.000 1.058 247 S HN 0.096 nan 8.310 nan 0.000 0.552 248 D N 0.543 120.928 120.400 -0.025 0.000 2.390 248 D HA 0.203 4.844 4.640 0.001 0.000 0.235 248 D C 1.609 177.894 176.300 -0.025 0.000 1.040 248 D CA 0.738 54.740 54.000 0.004 0.000 0.923 248 D CB -0.438 40.430 40.800 0.113 0.000 0.886 248 D HN 0.660 nan 8.370 nan 0.000 0.532 249 A N -0.102 122.664 122.820 -0.090 0.000 2.209 249 A HA 0.009 4.330 4.320 0.001 0.000 0.212 249 A C 1.329 178.813 177.584 -0.167 0.000 1.158 249 A CA 0.758 52.749 52.037 -0.076 0.000 0.742 249 A CB 0.043 19.026 19.000 -0.029 0.000 0.790 249 A HN 0.167 nan 8.150 nan 0.000 0.472 250 S N -1.700 113.824 115.700 -0.294 0.000 2.794 250 S HA 0.105 4.576 4.470 0.001 0.000 0.244 250 S C 0.793 175.352 174.600 -0.069 0.000 1.045 250 S CA 0.405 58.432 58.200 -0.289 0.000 1.114 250 S CB -0.788 61.946 63.200 -0.777 0.000 1.085 250 S HN 0.531 nan 8.310 nan 0.000 0.488 251 T N -2.232 112.323 114.554 0.002 0.000 3.077 251 T HA -0.061 4.290 4.350 0.001 0.000 0.269 251 T C 0.756 175.546 174.700 0.150 0.000 1.146 251 T CA 0.811 62.940 62.100 0.049 0.000 1.091 251 T CB -0.578 68.314 68.868 0.040 0.000 0.892 251 T HN 0.521 nan 8.240 nan 0.000 0.533 252 Y N 2.213 122.512 120.300 -0.001 0.000 2.557 252 Y HA 0.332 4.883 4.550 0.001 0.000 0.247 252 Y C 0.659 176.583 175.900 0.041 0.000 1.164 252 Y CA -1.003 57.106 58.100 0.016 0.000 1.218 252 Y CB 0.407 38.880 38.460 0.022 0.000 1.210 252 Y HN 0.333 nan 8.280 nan 0.000 0.529 253 T N -1.101 113.501 114.554 0.081 0.000 2.770 253 T HA 0.562 4.913 4.350 0.001 0.000 0.297 253 T C -0.337 174.397 174.700 0.057 0.000 0.997 253 T CA -0.354 61.798 62.100 0.087 0.000 0.949 253 T CB 1.284 70.299 68.868 0.246 0.000 0.941 253 T HN 0.111 nan 8.240 nan 0.000 0.457 254 T N 2.104 116.641 114.554 -0.028 0.000 3.097 254 T HA 0.575 4.926 4.350 0.001 0.000 0.332 254 T C 0.714 175.359 174.700 -0.092 0.000 1.269 254 T CA 0.517 62.581 62.100 -0.059 0.000 1.076 254 T CB 0.658 69.474 68.868 -0.087 0.000 1.209 254 T HN 1.833 nan 8.240 nan 0.000 0.474 255 G N 1.965 110.697 108.800 -0.113 0.000 2.149 255 G HA2 0.191 4.152 3.960 0.001 0.000 0.235 255 G HA3 0.191 4.152 3.960 0.001 0.000 0.235 255 G C 0.134 174.982 174.900 -0.087 0.000 1.018 255 G CA 0.150 45.176 45.100 -0.123 0.000 0.728 255 G HN 1.265 nan 8.290 nan 0.000 0.508 256 A N -0.846 121.928 122.820 -0.076 0.000 2.386 256 A HA 0.843 5.164 4.320 0.001 0.000 0.308 256 A C -0.551 176.990 177.584 -0.072 0.000 1.128 256 A CA 0.144 52.168 52.037 -0.022 0.000 0.789 256 A CB 1.688 20.733 19.000 0.076 0.000 1.325 256 A HN 0.659 nan 8.150 nan 0.000 0.437 257 D N -0.304 120.097 120.400 0.001 0.000 2.498 257 D HA 0.506 5.147 4.640 0.001 0.000 0.247 257 D C -1.537 174.811 176.300 0.079 0.000 1.070 257 D CA -0.224 53.779 54.000 0.004 0.000 0.842 257 D CB 1.444 42.284 40.800 0.067 0.000 1.361 257 D HN 0.307 nan 8.370 nan 0.000 0.484 258 L N 4.805 126.084 121.223 0.093 0.000 2.295 258 L HA 0.461 4.802 4.340 0.001 0.000 0.281 258 L C -1.335 175.555 176.870 0.034 0.000 1.018 258 L CA -0.525 54.390 54.840 0.124 0.000 0.841 258 L CB 1.018 43.255 42.059 0.296 0.000 1.218 258 L HN 0.549 nan 8.230 nan 0.000 0.424 259 L N 6.045 127.252 121.223 -0.027 0.000 2.410 259 L HA 0.302 4.642 4.340 0.001 0.000 0.273 259 L C -0.287 176.549 176.870 -0.057 0.000 1.144 259 L CA 0.028 54.815 54.840 -0.089 0.000 0.863 259 L CB 0.516 42.474 42.059 -0.168 0.000 1.140 259 L HN 0.491 nan 8.230 nan 0.000 0.463 260 I N 3.846 124.384 120.570 -0.053 0.000 2.782 260 I HA 0.150 4.321 4.170 0.001 0.000 0.279 260 I C -0.162 175.936 176.117 -0.032 0.000 1.247 260 I CA -0.157 61.121 61.300 -0.036 0.000 1.062 260 I CB 0.693 38.671 38.000 -0.036 0.000 1.421 260 I HN 0.602 nan 8.210 nan 0.000 0.558 261 D N 1.558 121.947 120.400 -0.019 0.000 2.527 261 D HA 0.132 4.773 4.640 0.001 0.000 0.224 261 D C 1.135 177.480 176.300 0.076 0.000 1.217 261 D CA 0.146 54.147 54.000 0.002 0.000 0.819 261 D CB 0.829 41.623 40.800 -0.011 0.000 1.061 261 D HN 0.544 nan 8.370 nan 0.000 0.515 262 G N 0.502 109.337 108.800 0.058 0.000 2.198 262 G HA2 -0.059 3.901 3.960 0.001 0.000 0.260 262 G HA3 -0.059 3.901 3.960 0.001 0.000 0.260 262 G C 1.198 176.149 174.900 0.085 0.000 1.025 262 G CA 0.528 45.673 45.100 0.076 0.000 0.769 262 G HN 1.387 nan 8.290 nan 0.000 0.507 263 G N -1.887 106.952 108.800 0.063 0.000 2.143 263 G HA2 -0.308 3.653 3.960 0.001 0.000 0.248 263 G HA3 -0.308 3.653 3.960 0.001 0.000 0.248 263 G C 0.888 175.828 174.900 0.067 0.000 0.991 263 G CA 1.359 46.486 45.100 0.044 0.000 0.689 263 G HN 1.573 nan 8.290 nan 0.000 0.522 264 Y N 1.762 122.064 120.300 0.003 0.000 2.097 264 Y HA -0.198 4.353 4.550 0.001 0.000 0.282 264 Y C 3.113 179.011 175.900 -0.003 0.000 1.152 264 Y CA 3.487 61.600 58.100 0.021 0.000 1.136 264 Y CB -0.373 38.096 38.460 0.014 0.000 0.975 264 Y HN 0.535 nan 8.280 nan 0.000 0.498 265 T N -3.881 110.755 114.554 0.137 0.000 3.051 265 T HA -0.134 4.216 4.350 0.001 0.000 0.269 265 T C 1.748 176.428 174.700 -0.034 0.000 1.127 265 T CA 1.420 63.544 62.100 0.041 0.000 1.107 265 T CB -0.825 68.042 68.868 -0.001 0.000 0.898 265 T HN 0.326 nan 8.240 nan 0.000 0.517 266 T N 1.265 115.794 114.554 -0.042 0.000 2.881 266 T HA 0.055 4.406 4.350 0.001 0.000 0.270 266 T C 1.213 175.876 174.700 -0.061 0.000 1.068 266 T CA 0.782 62.855 62.100 -0.044 0.000 1.131 266 T CB -0.095 68.754 68.868 -0.032 0.000 0.871 266 T HN 0.516 nan 8.240 nan 0.000 0.479 267 R N 0.000 120.438 120.500 -0.104 0.000 2.786 267 R HA 0.000 4.341 4.340 0.001 0.000 0.208 267 R CA 0.000 56.032 56.100 -0.112 0.000 0.921 267 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535