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 1ppn_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 0.000 176.190 176.117 0.122 0.000 1.063 1 I CA 0.000 61.387 61.300 0.145 0.000 1.566 1 I CB 0.000 38.133 38.000 0.221 0.000 1.214 2 P HA 0.476 nan 4.420 nan 0.000 0.278 2 P C 0.103 177.475 177.300 0.120 0.000 1.266 2 P CA -0.371 62.774 63.100 0.075 0.000 0.807 2 P CB 1.084 32.790 31.700 0.010 0.000 1.094 3 E N -0.883 119.354 120.200 0.061 0.000 2.204 3 E HA -0.092 4.354 4.350 0.161 0.000 0.194 3 E C -0.252 176.175 176.600 -0.288 0.000 0.989 3 E CA 1.119 57.491 56.400 -0.047 0.000 0.824 3 E CB -0.097 29.560 29.700 -0.073 0.000 0.756 3 E HN 0.458 nan 8.360 nan 0.000 0.477 4 Y N -0.611 119.625 120.300 -0.107 0.000 2.425 4 Y HA 0.389 5.047 4.550 0.180 0.000 0.344 4 Y C -0.391 175.210 175.900 -0.499 0.000 0.969 4 Y CA -0.914 57.013 58.100 -0.289 0.000 1.052 4 Y CB 1.999 40.368 38.460 -0.152 0.000 1.215 4 Y HN -0.360 nan 8.280 nan 0.000 0.451 5 V N 2.927 122.462 119.914 -0.632 0.000 2.623 5 V HA 0.423 4.640 4.120 0.161 0.000 0.304 5 V C -1.429 174.399 176.094 -0.443 0.000 1.054 5 V CA -0.704 61.195 62.300 -0.668 0.000 0.882 5 V CB 1.993 33.291 31.823 -0.874 0.000 1.002 5 V HN 0.755 nan 8.190 nan 0.000 0.424 6 D N 2.758 122.918 120.400 -0.401 0.000 2.478 6 D HA 0.250 4.987 4.640 0.161 0.000 0.240 6 D C 0.027 176.199 176.300 -0.213 0.000 1.364 6 D CA -0.462 53.421 54.000 -0.195 0.000 0.987 6 D CB 1.266 42.005 40.800 -0.101 0.000 1.328 6 D HN 0.470 nan 8.370 nan 0.000 0.584 7 W N 2.730 124.027 121.300 -0.004 0.000 2.525 7 W HA 0.029 4.781 4.660 0.154 0.000 0.259 7 W C 2.137 178.664 176.519 0.014 0.000 1.253 7 W CA 0.045 57.394 57.345 0.007 0.000 1.262 7 W CB 0.280 29.758 29.460 0.030 0.000 1.122 7 W HN 0.314 nan 8.180 nan 0.000 0.607 8 R N -0.031 120.572 120.500 0.171 0.000 2.120 8 R HA -0.158 4.278 4.340 0.161 0.000 0.234 8 R C 1.806 178.132 176.300 0.044 0.000 1.123 8 R CA 1.167 57.325 56.100 0.097 0.000 0.975 8 R CB -0.428 29.877 30.300 0.008 0.000 0.866 8 R HN 0.359 nan 8.270 nan 0.000 0.446 9 Q N 0.213 120.007 119.800 -0.011 0.000 2.432 9 Q HA 0.002 4.439 4.340 0.161 0.000 0.205 9 Q C 0.869 176.856 176.000 -0.021 0.000 0.945 9 Q CA 0.630 56.410 55.803 -0.038 0.000 0.924 9 Q CB 0.456 29.140 28.738 -0.089 0.000 1.016 9 Q HN 0.244 nan 8.270 nan 0.000 0.503 10 K N -0.275 120.135 120.400 0.016 0.000 2.410 10 K HA 0.137 4.554 4.320 0.161 0.000 0.200 10 K C 0.619 177.306 176.600 0.145 0.000 1.023 10 K CA 0.422 56.759 56.287 0.084 0.000 1.149 10 K CB 0.739 33.295 32.500 0.092 0.000 0.859 10 K HN 0.232 nan 8.250 nan 0.000 0.514 11 G N 1.662 110.532 108.800 0.116 0.000 2.225 11 G HA2 -0.335 3.721 3.960 0.161 0.000 0.267 11 G HA3 -0.335 3.721 3.960 0.161 0.000 0.267 11 G C 0.565 175.545 174.900 0.133 0.000 1.024 11 G CA 0.495 45.660 45.100 0.108 0.000 0.784 11 G HN 0.452 nan 8.290 nan 0.000 0.507 12 A N -1.073 121.865 122.820 0.195 0.000 2.535 12 A HA 0.694 5.110 4.320 0.161 0.000 0.273 12 A C 0.531 178.189 177.584 0.124 0.000 1.267 12 A CA 0.739 52.865 52.037 0.149 0.000 0.940 12 A CB 0.754 19.858 19.000 0.173 0.000 1.101 12 A HN 1.046 nan 8.150 nan 0.000 0.521 13 V N 0.667 120.670 119.914 0.147 0.000 2.656 13 V HA 0.530 4.747 4.120 0.161 0.000 0.307 13 V C 0.381 176.549 176.094 0.123 0.000 1.051 13 V CA -0.255 62.133 62.300 0.147 0.000 0.893 13 V CB 1.645 33.600 31.823 0.220 0.000 0.999 13 V HN 0.463 nan 8.190 nan 0.000 0.426 14 T N 2.205 116.820 114.554 0.101 0.000 2.862 14 T HA 0.646 5.093 4.350 0.161 0.000 0.276 14 T C -2.625 172.135 174.700 0.099 0.000 0.974 14 T CA -2.068 60.077 62.100 0.074 0.000 0.966 14 T CB 1.509 70.400 68.868 0.038 0.000 1.072 14 T HN 0.447 nan 8.240 nan 0.000 0.538 15 P HA 0.213 nan 4.420 nan 0.000 0.270 15 P C -0.402 176.954 177.300 0.094 0.000 1.223 15 P CA -0.543 62.618 63.100 0.101 0.000 0.785 15 P CB 0.230 31.976 31.700 0.075 0.000 0.923 16 V N 3.368 123.343 119.914 0.102 0.000 2.673 16 V HA 0.005 4.222 4.120 0.161 0.000 0.303 16 V C 0.857 176.987 176.094 0.060 0.000 1.046 16 V CA 0.682 63.011 62.300 0.048 0.000 1.126 16 V CB -0.144 31.704 31.823 0.042 0.000 0.934 16 V HN 0.472 nan 8.190 nan 0.000 0.487 17 K N 3.116 123.550 120.400 0.055 0.000 2.303 17 K HA 0.497 4.914 4.320 0.161 0.000 0.233 17 K C -0.389 176.200 176.600 -0.018 0.000 1.046 17 K CA -0.973 55.362 56.287 0.081 0.000 0.895 17 K CB 0.916 33.571 32.500 0.259 0.000 1.220 17 K HN 0.573 nan 8.250 nan 0.000 0.470 18 N N 1.585 120.247 118.700 -0.064 0.000 2.461 18 N HA 0.045 4.882 4.740 0.161 0.000 0.284 18 N C 0.222 175.536 175.510 -0.326 0.000 1.049 18 N CA -0.107 52.869 53.050 -0.122 0.000 0.889 18 N CB 1.383 39.871 38.487 0.001 0.000 1.365 18 N HN 0.544 nan 8.380 nan 0.000 0.499 19 Q N 2.530 121.979 119.800 -0.584 0.000 2.435 19 Q HA 0.184 4.621 4.340 0.161 0.000 0.207 19 Q C 0.911 176.903 176.000 -0.014 0.000 0.956 19 Q CA 0.640 56.024 55.803 -0.699 0.000 0.917 19 Q CB 0.039 28.255 28.738 -0.871 0.000 0.997 19 Q HN 0.719 nan 8.270 nan 0.000 0.497 20 G N 1.003 109.793 108.800 -0.016 0.000 2.539 20 G HA2 -0.343 3.713 3.960 0.161 0.000 0.256 20 G HA3 -0.343 3.713 3.960 0.161 0.000 0.256 20 G C 0.406 175.291 174.900 -0.024 0.000 1.233 20 G CA 0.118 45.232 45.100 0.022 0.000 0.936 20 G HN 0.286 nan 8.290 nan 0.000 0.571 21 S N -0.841 114.859 115.700 0.000 0.000 2.527 21 S HA 0.186 4.753 4.470 0.161 0.000 0.222 21 S C 1.141 175.754 174.600 0.022 0.000 0.985 21 S CA 0.860 59.051 58.200 -0.015 0.000 0.921 21 S CB -0.245 62.949 63.200 -0.010 0.000 0.772 21 S HN 1.081 nan 8.310 nan 0.000 0.529 22 c N 2.483 121.124 118.600 0.068 0.000 2.388 22 c HA 0.673 5.340 4.570 0.161 0.000 0.362 22 c C 1.540 175.705 174.090 0.124 0.000 1.266 22 c CA -0.972 55.422 56.329 0.108 0.000 2.028 22 c CB -0.128 42.480 42.510 0.162 0.000 2.440 22 c HN 0.471 nan 8.230 nan 0.000 0.547 23 G N 4.058 112.947 108.800 0.149 0.000 3.263 23 G HA2 0.165 4.221 3.960 0.161 0.000 0.246 23 G HA3 0.165 4.221 3.960 0.161 0.000 0.246 23 G C 0.890 175.947 174.900 0.262 0.000 0.982 23 G CA 0.510 45.728 45.100 0.197 0.000 1.897 23 G HN 1.143 nan 8.290 nan 0.000 0.624 24 S N -1.286 114.490 115.700 0.126 0.000 2.583 24 S HA -0.033 4.533 4.470 0.161 0.000 0.239 24 S C 2.105 176.580 174.600 -0.207 0.000 0.966 24 S CA 0.179 58.314 58.200 -0.108 0.000 0.973 24 S CB -0.867 62.414 63.200 0.136 0.000 0.794 24 S HN 0.663 nan 8.310 nan 0.000 0.463 25 C N 0.714 119.987 119.300 -0.045 0.000 2.425 25 C HA -0.001 4.556 4.460 0.161 0.000 0.277 25 C C 2.687 177.644 174.990 -0.055 0.000 1.280 25 C CA 0.349 59.352 59.018 -0.024 0.000 1.744 25 C CB -2.010 25.752 27.740 0.035 0.000 1.989 25 C HN 0.886 nan 8.230 nan 0.000 0.491 26 W N 2.498 123.802 121.300 0.007 0.000 2.358 26 W HA 0.042 4.797 4.660 0.158 0.000 0.303 26 W C 2.266 178.760 176.519 -0.042 0.000 1.208 26 W CA 1.282 58.593 57.345 -0.056 0.000 1.274 26 W CB -1.563 27.820 29.460 -0.128 0.000 1.138 26 W HN 0.453 nan 8.180 nan 0.000 0.515 27 A N 1.132 123.472 122.820 -0.800 0.000 1.873 27 A HA -0.089 4.327 4.320 0.161 0.000 0.215 27 A C 1.924 179.247 177.584 -0.435 0.000 1.186 27 A CA 1.564 53.168 52.037 -0.721 0.000 0.616 27 A CB -1.457 16.923 19.000 -1.034 0.000 0.823 27 A HN 0.174 nan 8.150 nan 0.000 0.442 28 F N 0.414 120.131 119.950 -0.389 0.000 2.065 28 F HA -0.232 4.391 4.527 0.160 0.000 0.298 28 F C 3.053 178.740 175.800 -0.189 0.000 1.112 28 F CA 1.939 59.772 58.000 -0.278 0.000 1.212 28 F CB -0.622 38.210 39.000 -0.280 0.000 0.975 28 F HN 0.274 nan 8.300 nan 0.000 0.476 29 S N -0.218 115.486 115.700 0.007 0.000 2.353 29 S HA -0.244 4.322 4.470 0.161 0.000 0.222 29 S C 2.308 176.907 174.600 -0.002 0.000 1.035 29 S CA 1.375 59.570 58.200 -0.008 0.000 1.025 29 S CB -0.740 62.456 63.200 -0.006 0.000 0.902 29 S HN 0.333 nan 8.310 nan 0.000 0.440 30 A N 0.883 123.693 122.820 -0.016 0.000 1.865 30 A HA -0.063 4.354 4.320 0.161 0.000 0.217 30 A C 2.418 179.970 177.584 -0.053 0.000 1.191 30 A CA 2.080 54.105 52.037 -0.020 0.000 0.623 30 A CB -1.324 17.655 19.000 -0.035 0.000 0.826 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 V N -0.179 119.671 119.914 -0.107 0.000 2.392 31 V HA -0.249 3.968 4.120 0.161 0.000 0.249 31 V C 2.606 178.686 176.094 -0.022 0.000 1.059 31 V CA 1.933 64.182 62.300 -0.084 0.000 1.051 31 V CB -0.740 30.971 31.823 -0.187 0.000 0.658 31 V HN 0.395 nan 8.190 nan 0.000 0.455 32 V N 0.896 120.799 119.914 -0.018 0.000 2.282 32 V HA -0.333 3.884 4.120 0.161 0.000 0.249 32 V C 2.821 178.921 176.094 0.009 0.000 1.057 32 V CA 2.785 65.093 62.300 0.014 0.000 1.032 32 V CB -1.439 30.397 31.823 0.023 0.000 0.645 32 V HN 0.850 nan 8.190 nan 0.000 0.447 33 T N -1.391 113.166 114.554 0.005 0.000 2.788 33 T HA -0.137 4.310 4.350 0.161 0.000 0.268 33 T C 1.788 176.472 174.700 -0.027 0.000 1.044 33 T CA 1.804 63.900 62.100 -0.007 0.000 1.139 33 T CB -0.508 68.385 68.868 0.042 0.000 0.867 33 T HN 0.416 nan 8.240 nan 0.000 0.454 34 I N 1.204 121.758 120.570 -0.027 0.000 2.252 34 I HA -0.085 4.182 4.170 0.161 0.000 0.245 34 I C 2.885 179.025 176.117 0.039 0.000 1.102 34 I CA 1.506 62.764 61.300 -0.069 0.000 1.385 34 I CB -0.379 37.514 38.000 -0.179 0.000 1.064 34 I HN 0.326 nan 8.210 nan 0.000 0.414 35 E N 0.881 121.176 120.200 0.158 0.000 2.118 35 E HA -0.176 4.271 4.350 0.161 0.000 0.195 35 E C 2.271 178.925 176.600 0.090 0.000 0.992 35 E CA 1.222 57.759 56.400 0.228 0.000 0.804 35 E CB -0.337 29.451 29.700 0.146 0.000 0.741 35 E HN 0.614 nan 8.360 nan 0.000 0.458 36 G N 1.537 110.332 108.800 -0.008 0.000 2.484 36 G HA2 -0.272 3.785 3.960 0.161 0.000 0.215 36 G HA3 -0.272 3.785 3.960 0.161 0.000 0.215 36 G C 1.580 176.383 174.900 -0.161 0.000 1.219 36 G CA 0.669 45.688 45.100 -0.134 0.000 0.791 36 G HN 0.172 nan 8.290 nan 0.000 0.550 37 I N 1.008 121.498 120.570 -0.133 0.000 2.286 37 I HA -0.106 4.161 4.170 0.161 0.000 0.248 37 I C 2.396 178.479 176.117 -0.057 0.000 1.115 37 I CA 0.674 61.902 61.300 -0.120 0.000 1.392 37 I CB -0.097 37.853 38.000 -0.084 0.000 1.065 37 I HN 0.074 nan 8.210 nan 0.000 0.418 38 I N 0.432 120.999 120.570 -0.005 0.000 2.286 38 I HA -0.252 4.015 4.170 0.161 0.000 0.248 38 I C 2.390 178.543 176.117 0.061 0.000 1.115 38 I CA 1.245 62.575 61.300 0.051 0.000 1.392 38 I CB -1.518 36.568 38.000 0.143 0.000 1.065 38 I HN 0.276 nan 8.210 nan 0.000 0.418 39 K N 1.925 122.356 120.400 0.052 0.000 2.009 39 K HA -0.123 4.294 4.320 0.161 0.000 0.210 39 K C 1.998 178.616 176.600 0.030 0.000 1.049 39 K CA 1.596 57.910 56.287 0.045 0.000 0.929 39 K CB -0.563 31.964 32.500 0.046 0.000 0.714 39 K HN 0.248 nan 8.250 nan 0.000 0.440 40 I N 0.460 121.020 120.570 -0.017 0.000 2.264 40 I HA -0.283 3.984 4.170 0.161 0.000 0.248 40 I C 2.388 178.512 176.117 0.011 0.000 1.111 40 I CA 1.207 62.499 61.300 -0.012 0.000 1.382 40 I CB -0.176 37.751 38.000 -0.122 0.000 1.060 40 I HN 0.164 nan 8.210 nan 0.000 0.418 41 R N -0.070 120.432 120.500 0.004 0.000 2.112 41 R HA 0.002 4.439 4.340 0.161 0.000 0.216 41 R C 2.170 178.487 176.300 0.027 0.000 1.080 41 R CA 1.825 57.933 56.100 0.013 0.000 0.996 41 R CB -0.370 29.931 30.300 0.002 0.000 0.902 41 R HN 0.465 nan 8.270 nan 0.000 0.449 42 T N -4.718 109.858 114.554 0.037 0.000 2.959 42 T HA 0.208 4.654 4.350 0.161 0.000 0.254 42 T C 1.275 176.004 174.700 0.048 0.000 1.003 42 T CA 0.718 62.846 62.100 0.045 0.000 0.950 42 T CB 0.933 69.837 68.868 0.060 0.000 1.090 42 T HN 0.309 nan 8.240 nan 0.000 0.503 43 G N 1.528 110.357 108.800 0.050 0.000 2.159 43 G HA2 -0.214 3.842 3.960 0.161 0.000 0.256 43 G HA3 -0.214 3.842 3.960 0.161 0.000 0.256 43 G C -0.312 174.618 174.900 0.050 0.000 0.977 43 G CA -0.010 45.120 45.100 0.050 0.000 0.652 43 G HN 0.743 nan 8.290 nan 0.000 0.531 44 N N -0.580 118.155 118.700 0.058 0.000 2.321 44 N HA 0.636 5.472 4.740 0.161 0.000 0.299 44 N C -0.848 174.699 175.510 0.063 0.000 1.048 44 N CA -0.819 52.265 53.050 0.055 0.000 0.836 44 N CB 2.238 40.762 38.487 0.062 0.000 1.269 44 N HN 0.143 nan 8.380 nan 0.000 0.486 45 L N 2.204 123.451 121.223 0.040 0.000 2.255 45 L HA 0.442 4.879 4.340 0.161 0.000 0.289 45 L C -1.107 175.751 176.870 -0.020 0.000 1.046 45 L CA -0.136 54.722 54.840 0.030 0.000 0.816 45 L CB -0.217 41.861 42.059 0.031 0.000 1.197 45 L HN 0.587 nan 8.230 nan 0.000 0.427 46 N N 2.982 121.651 118.700 -0.052 0.000 2.292 46 N HA 0.492 5.329 4.740 0.161 0.000 0.303 46 N C -1.375 173.929 175.510 -0.342 0.000 1.140 46 N CA -0.858 52.060 53.050 -0.221 0.000 0.788 46 N CB 1.555 39.880 38.487 -0.270 0.000 1.361 46 N HN 0.515 nan 8.380 nan 0.000 0.489 47 E N 0.972 120.962 120.200 -0.351 0.000 2.156 47 E HA 0.291 4.738 4.350 0.161 0.000 0.279 47 E C -1.098 175.297 176.600 -0.341 0.000 0.965 47 E CA -0.396 55.855 56.400 -0.247 0.000 0.789 47 E CB 1.051 30.685 29.700 -0.110 0.000 1.098 47 E HN 0.419 nan 8.360 nan 0.000 0.397 48 Y N 0.240 120.576 120.300 0.060 0.000 2.587 48 Y HA 0.230 4.876 4.550 0.160 0.000 0.337 48 Y C 0.499 176.359 175.900 -0.066 0.000 1.065 48 Y CA -1.043 57.073 58.100 0.026 0.000 1.126 48 Y CB 1.862 40.301 38.460 -0.035 0.000 1.279 48 Y HN 0.326 nan 8.280 nan 0.000 0.489 49 S N 0.831 116.596 115.700 0.109 0.000 2.416 49 S HA 0.161 4.727 4.470 0.161 0.000 0.287 49 S C 0.457 174.913 174.600 -0.241 0.000 1.139 49 S CA -0.498 57.662 58.200 -0.067 0.000 1.058 49 S CB 0.270 63.445 63.200 -0.042 0.000 0.967 49 S HN 0.685 nan 8.310 nan 0.000 0.495 50 E N 3.255 123.226 120.200 -0.382 0.000 2.107 50 E HA -0.100 4.346 4.350 0.161 0.000 0.191 50 E C 1.896 178.274 176.600 -0.370 0.000 0.982 50 E CA 0.854 56.910 56.400 -0.573 0.000 0.809 50 E CB -0.133 28.840 29.700 -1.212 0.000 0.756 50 E HN 0.754 nan 8.360 nan 0.000 0.459 51 Q N 1.065 120.748 119.800 -0.195 0.000 2.170 51 Q HA -0.198 4.239 4.340 0.161 0.000 0.203 51 Q C 1.902 177.609 176.000 -0.489 0.000 0.976 51 Q CA 1.752 57.470 55.803 -0.141 0.000 0.858 51 Q CB -0.055 28.689 28.738 0.009 0.000 0.907 51 Q HN 0.385 nan 8.270 nan 0.000 0.433 52 E N -0.686 118.951 120.200 -0.940 0.000 2.106 52 E HA -0.154 4.293 4.350 0.161 0.000 0.192 52 E C 1.828 178.221 176.600 -0.345 0.000 0.984 52 E CA 1.020 56.803 56.400 -1.028 0.000 0.806 52 E CB -0.089 29.156 29.700 -0.759 0.000 0.750 52 E HN 0.448 nan 8.360 nan 0.000 0.458 53 L N 0.453 121.520 121.223 -0.259 0.000 1.994 53 L HA -0.203 4.233 4.340 0.161 0.000 0.208 53 L C 2.647 179.514 176.870 -0.005 0.000 1.071 53 L CA 0.665 55.440 54.840 -0.109 0.000 0.745 53 L CB -0.630 41.322 42.059 -0.180 0.000 0.892 53 L HN 0.270 nan 8.230 nan 0.000 0.431 54 L N 0.378 121.514 121.223 -0.145 0.000 2.011 54 L HA -0.350 4.087 4.340 0.161 0.000 0.225 54 L C 2.044 178.995 176.870 0.134 0.000 1.084 54 L CA 2.284 57.135 54.840 0.018 0.000 0.791 54 L CB -0.722 41.307 42.059 -0.050 0.000 0.898 54 L HN 0.279 nan 8.230 nan 0.000 0.440 55 D N -1.638 118.791 120.400 0.049 0.000 2.183 55 D HA -0.081 4.656 4.640 0.161 0.000 0.203 55 D C 1.995 178.342 176.300 0.078 0.000 0.969 55 D CA 1.596 55.638 54.000 0.070 0.000 0.842 55 D CB -0.190 40.655 40.800 0.075 0.000 0.957 55 D HN 0.511 nan 8.370 nan 0.000 0.484 56 c N -0.165 118.474 118.600 0.065 0.000 3.097 56 c HA 0.128 4.795 4.570 0.161 0.000 0.335 56 c C 0.849 174.968 174.090 0.048 0.000 1.283 56 c CA -0.791 55.573 56.329 0.058 0.000 1.778 56 c CB 0.240 42.785 42.510 0.060 0.000 2.365 56 c HN 0.109 nan 8.230 nan 0.000 0.627 57 D N 1.953 122.397 120.400 0.073 0.000 2.470 57 D HA 0.093 4.829 4.640 0.161 0.000 0.226 57 D C 1.631 177.888 176.300 -0.071 0.000 1.196 57 D CA -0.002 54.003 54.000 0.008 0.000 0.979 57 D CB 0.339 41.174 40.800 0.058 0.000 1.059 57 D HN 0.334 nan 8.370 nan 0.000 0.515 58 R N 2.917 123.378 120.500 -0.065 0.000 2.270 58 R HA -0.344 4.093 4.340 0.161 0.000 0.260 58 R C 1.718 177.899 176.300 -0.198 0.000 1.127 58 R CA 1.501 57.543 56.100 -0.095 0.000 0.969 58 R CB -0.914 29.358 30.300 -0.045 0.000 0.918 58 R HN 0.287 nan 8.270 nan 0.000 0.455 59 R N 1.458 121.806 120.500 -0.253 0.000 2.091 59 R HA 0.024 4.460 4.340 0.161 0.000 0.238 59 R C 0.795 176.706 176.300 -0.648 0.000 1.136 59 R CA 1.683 57.577 56.100 -0.344 0.000 0.959 59 R CB -0.233 29.887 30.300 -0.299 0.000 0.856 59 R HN 0.279 nan 8.270 nan 0.000 0.437 60 S N -1.616 113.623 115.700 -0.768 0.000 2.713 60 S HA 0.266 4.833 4.470 0.161 0.000 0.277 60 S C -0.531 173.389 174.600 -1.134 0.000 1.168 60 S CA -0.486 56.978 58.200 -1.227 0.000 0.994 60 S CB 0.466 62.644 63.200 -1.704 0.000 1.054 60 S HN 0.295 nan 8.310 nan 0.000 0.555 61 Y N 0.933 120.979 120.300 -0.424 0.000 2.736 61 Y HA 0.376 5.022 4.550 0.160 0.000 0.293 61 Y C 1.385 177.289 175.900 0.005 0.000 1.062 61 Y CA 0.014 58.021 58.100 -0.156 0.000 1.247 61 Y CB -0.249 38.109 38.460 -0.170 0.000 1.200 61 Y HN 0.969 nan 8.280 nan 0.000 0.552 62 G N 0.365 109.290 108.800 0.208 0.000 2.629 62 G HA2 -0.399 3.658 3.960 0.161 0.000 0.313 62 G HA3 -0.399 3.658 3.960 0.161 0.000 0.313 62 G C 1.230 176.375 174.900 0.409 0.000 1.217 62 G CA 0.591 45.899 45.100 0.346 0.000 0.994 62 G HN 0.395 nan 8.290 nan 0.000 0.549 63 c N 0.987 119.745 118.600 0.264 0.000 2.539 63 c HA 0.200 4.866 4.570 0.161 0.000 0.271 63 c C 2.265 176.473 174.090 0.197 0.000 1.412 63 c CA 1.018 57.480 56.329 0.222 0.000 1.729 63 c CB -1.762 40.831 42.510 0.138 0.000 1.739 63 c HN 0.595 nan 8.230 nan 0.000 0.570 64 N N 0.146 118.962 118.700 0.193 0.000 2.322 64 N HA 0.355 5.192 4.740 0.161 0.000 0.194 64 N C 0.617 176.204 175.510 0.128 0.000 1.126 64 N CA 0.682 53.806 53.050 0.124 0.000 0.845 64 N CB 0.266 38.803 38.487 0.083 0.000 0.976 64 N HN 0.578 nan 8.380 nan 0.000 0.475 65 G N -1.812 107.134 108.800 0.244 0.000 2.525 65 G HA2 0.337 4.394 3.960 0.161 0.000 0.685 65 G HA3 0.337 4.394 3.960 0.161 0.000 0.685 65 G C -0.348 174.304 174.900 -0.413 0.000 1.290 65 G CA -0.766 44.403 45.100 0.114 0.000 0.915 65 G HN 0.484 nan 8.290 nan 0.000 0.548 66 G N -2.030 106.156 108.800 -1.023 0.000 2.336 66 G HA2 0.658 4.715 3.960 0.161 0.000 0.286 66 G HA3 0.658 4.715 3.960 0.161 0.000 0.286 66 G C -2.103 171.830 174.900 -1.613 0.000 1.269 66 G CA -0.125 43.762 45.100 -2.022 0.000 0.873 66 G HN 1.460 nan 8.290 nan 0.000 0.494 67 Y N -0.133 119.525 120.300 -1.071 0.000 2.346 67 Y HA 0.487 5.132 4.550 0.159 0.000 0.332 67 Y C -1.843 173.722 175.900 -0.558 0.000 0.985 67 Y CA -1.893 55.709 58.100 -0.829 0.000 1.112 67 Y CB 2.742 40.214 38.460 -1.646 0.000 1.170 67 Y HN 0.289 nan 8.280 nan 0.000 0.447 68 P HA -0.152 nan 4.420 nan 0.000 0.220 68 P C 1.357 178.555 177.300 -0.170 0.000 1.148 68 P CA 1.577 64.681 63.100 0.007 0.000 0.803 68 P CB 0.093 31.862 31.700 0.115 0.000 0.782 69 W N -0.090 121.003 121.300 -0.344 0.000 2.476 69 W HA -0.016 4.739 4.660 0.158 0.000 0.281 69 W C 1.490 177.807 176.519 -0.335 0.000 1.230 69 W CA 1.076 58.031 57.345 -0.651 0.000 1.287 69 W CB -1.953 26.615 29.460 -1.487 0.000 1.108 69 W HN 0.008 nan 8.180 nan 0.000 0.567 70 S N 2.124 117.413 115.700 -0.685 0.000 2.355 70 S HA -0.080 4.487 4.470 0.161 0.000 0.222 70 S C 2.305 176.794 174.600 -0.186 0.000 1.031 70 S CA 1.503 59.443 58.200 -0.433 0.000 0.993 70 S CB -1.221 61.612 63.200 -0.611 0.000 0.859 70 S HN 0.277 nan 8.310 nan 0.000 0.453 71 A N 2.311 125.049 122.820 -0.137 0.000 1.873 71 A HA -0.001 4.416 4.320 0.161 0.000 0.218 71 A C 2.342 179.903 177.584 -0.038 0.000 1.193 71 A CA 1.692 53.738 52.037 0.014 0.000 0.629 71 A CB -1.051 18.030 19.000 0.135 0.000 0.826 71 A HN 0.506 nan 8.150 nan 0.000 0.447 72 L N -0.618 120.575 121.223 -0.050 0.000 2.141 72 L HA -0.241 4.196 4.340 0.161 0.000 0.209 72 L C 2.902 179.736 176.870 -0.059 0.000 1.094 72 L CA 1.372 56.182 54.840 -0.050 0.000 0.763 72 L CB -0.597 41.452 42.059 -0.018 0.000 0.908 72 L HN 0.537 nan 8.230 nan 0.000 0.437 73 Q N -0.119 119.654 119.800 -0.045 0.000 2.084 73 Q HA -0.234 4.203 4.340 0.161 0.000 0.202 73 Q C 2.368 178.329 176.000 -0.065 0.000 0.978 73 Q CA 1.237 57.012 55.803 -0.047 0.000 0.844 73 Q CB -0.270 28.464 28.738 -0.007 0.000 0.898 73 Q HN 0.520 nan 8.270 nan 0.000 0.426 74 L N 0.767 121.966 121.223 -0.040 0.000 2.043 74 L HA -0.199 4.238 4.340 0.161 0.000 0.212 74 L C 2.137 178.960 176.870 -0.079 0.000 1.075 74 L CA 1.151 55.989 54.840 -0.002 0.000 0.752 74 L CB -0.088 41.981 42.059 0.017 0.000 0.891 74 L HN 0.125 nan 8.230 nan 0.000 0.432 75 V N -0.545 119.289 119.914 -0.133 0.000 2.719 75 V HA -0.128 4.089 4.120 0.161 0.000 0.252 75 V C 2.639 178.597 176.094 -0.226 0.000 1.065 75 V CA 1.241 63.413 62.300 -0.214 0.000 1.086 75 V CB -0.523 31.171 31.823 -0.214 0.000 0.700 75 V HN 0.514 nan 8.190 nan 0.000 0.467 76 A N -0.576 122.137 122.820 -0.178 0.000 1.898 76 A HA -0.169 4.248 4.320 0.161 0.000 0.216 76 A C 2.211 179.653 177.584 -0.236 0.000 1.181 76 A CA 1.277 53.210 52.037 -0.174 0.000 0.620 76 A CB -0.298 18.625 19.000 -0.128 0.000 0.819 76 A HN 0.483 nan 8.150 nan 0.000 0.442 77 Q N -1.875 117.746 119.800 -0.298 0.000 2.163 77 Q HA -0.012 4.425 4.340 0.161 0.000 0.198 77 Q C 1.367 176.930 176.000 -0.728 0.000 0.954 77 Q CA 1.410 56.884 55.803 -0.549 0.000 0.851 77 Q CB -0.230 28.079 28.738 -0.715 0.000 0.928 77 Q HN 0.830 nan 8.270 nan 0.000 0.459 78 Y N -1.204 118.933 120.300 -0.271 0.000 2.891 78 Y HA 0.462 5.108 4.550 0.161 0.000 0.228 78 Y C 1.377 176.729 175.900 -0.912 0.000 1.000 78 Y CA 0.529 58.362 58.100 -0.445 0.000 1.491 78 Y CB 0.050 38.311 38.460 -0.332 0.000 1.394 78 Y HN 0.150 nan 8.280 nan 0.000 0.477 79 G N 0.088 108.323 108.800 -0.942 0.000 2.302 79 G HA2 0.230 4.286 3.960 0.161 0.000 0.264 79 G HA3 0.230 4.286 3.960 0.161 0.000 0.264 79 G C -1.996 172.435 174.900 -0.782 0.000 1.335 79 G CA -0.357 44.250 45.100 -0.822 0.000 0.982 79 G HN 0.282 nan 8.290 nan 0.000 0.473 80 I N -0.485 119.844 120.570 -0.401 0.000 2.787 80 I HA 0.602 4.869 4.170 0.161 0.000 0.294 80 I C -0.420 175.636 176.117 -0.102 0.000 1.365 80 I CA -0.877 60.333 61.300 -0.149 0.000 1.029 80 I CB 1.969 39.818 38.000 -0.253 0.000 1.313 80 I HN 0.791 nan 8.210 nan 0.000 0.431 81 H N 4.283 123.470 119.070 0.194 0.000 2.505 81 H HA 0.415 5.068 4.556 0.161 0.000 0.358 81 H C -1.143 174.289 175.328 0.173 0.000 1.304 81 H CA 0.382 56.510 56.048 0.132 0.000 1.393 81 H CB 0.670 30.559 29.762 0.211 0.000 1.591 81 H HN 0.357 nan 8.280 nan 0.000 0.595 82 Y N -0.053 120.470 120.300 0.372 0.000 2.298 82 Y HA 0.075 4.722 4.550 0.160 0.000 0.329 82 Y C 1.953 177.933 175.900 0.133 0.000 1.293 82 Y CA -0.194 58.005 58.100 0.165 0.000 1.388 82 Y CB 0.513 39.006 38.460 0.056 0.000 1.309 82 Y HN 0.541 nan 8.280 nan 0.000 0.544 83 R N 1.145 121.781 120.500 0.227 0.000 2.075 83 R HA -0.153 4.284 4.340 0.161 0.000 0.232 83 R C 1.818 178.201 176.300 0.139 0.000 1.126 83 R CA 1.553 57.731 56.100 0.130 0.000 0.963 83 R CB -0.203 30.121 30.300 0.039 0.000 0.858 83 R HN 0.904 nan 8.270 nan 0.000 0.435 84 N N -0.338 118.429 118.700 0.112 0.000 2.309 84 N HA -0.162 4.675 4.740 0.161 0.000 0.182 84 N C 1.607 177.179 175.510 0.104 0.000 1.018 84 N CA 1.765 54.861 53.050 0.076 0.000 0.876 84 N CB -0.575 37.921 38.487 0.015 0.000 0.972 84 N HN 0.245 nan 8.380 nan 0.000 0.434 85 T N -2.787 111.868 114.554 0.168 0.000 2.995 85 T HA -0.136 4.311 4.350 0.161 0.000 0.269 85 T C 0.055 174.827 174.700 0.121 0.000 1.091 85 T CA 0.458 62.638 62.100 0.134 0.000 1.128 85 T CB -0.367 68.610 68.868 0.182 0.000 0.891 85 T HN 0.286 nan 8.240 nan 0.000 0.492 86 Y N 2.407 122.726 120.300 0.033 0.000 2.520 86 Y HA 0.451 5.099 4.550 0.163 0.000 0.339 86 Y C -2.963 172.953 175.900 0.026 0.000 1.113 86 Y CA -3.669 54.428 58.100 -0.005 0.000 1.255 86 Y CB 1.224 39.682 38.460 -0.003 0.000 1.099 86 Y HN 0.096 nan 8.280 nan 0.000 0.628 87 P HA 0.060 nan 4.420 nan 0.000 0.274 87 P C -0.763 176.662 177.300 0.208 0.000 1.246 87 P CA -0.124 63.084 63.100 0.180 0.000 0.795 87 P CB 1.320 33.090 31.700 0.115 0.000 1.006 88 Y N 1.028 121.362 120.300 0.058 0.000 2.377 88 Y HA 0.048 4.696 4.550 0.163 0.000 0.330 88 Y C 1.407 177.350 175.900 0.073 0.000 1.108 88 Y CA 0.545 58.679 58.100 0.056 0.000 1.308 88 Y CB 0.512 39.028 38.460 0.094 0.000 1.216 88 Y HN 0.419 nan 8.280 nan 0.000 0.518 89 E N 3.084 122.986 120.200 -0.497 0.000 2.372 89 E HA 0.174 4.620 4.350 0.161 0.000 0.201 89 E C 1.143 177.396 176.600 -0.578 0.000 0.938 89 E CA 0.420 56.590 56.400 -0.382 0.000 0.944 89 E CB 0.357 29.953 29.700 -0.174 0.000 0.937 89 E HN 1.016 nan 8.360 nan 0.000 0.495 90 G N 2.172 110.302 108.800 -1.116 0.000 2.221 90 G HA2 -0.255 3.802 3.960 0.161 0.000 0.265 90 G HA3 -0.255 3.802 3.960 0.161 0.000 0.265 90 G C 0.106 174.864 174.900 -0.236 0.000 1.041 90 G CA 0.578 45.231 45.100 -0.745 0.000 0.807 90 G HN 0.410 nan 8.290 nan 0.000 0.502 91 V N -3.853 115.946 119.914 -0.192 0.000 2.888 91 V HA 0.787 5.004 4.120 0.161 0.000 0.309 91 V C -0.155 175.928 176.094 -0.018 0.000 1.114 91 V CA -0.894 61.371 62.300 -0.058 0.000 0.940 91 V CB 1.988 33.787 31.823 -0.040 0.000 1.021 91 V HN 0.535 nan 8.190 nan 0.000 0.426 92 Q N 3.805 123.628 119.800 0.039 0.000 2.293 92 Q HA 0.460 4.897 4.340 0.161 0.000 0.263 92 Q C -0.228 175.815 176.000 0.071 0.000 1.002 92 Q CA -0.395 55.449 55.803 0.069 0.000 0.910 92 Q CB 0.790 29.593 28.738 0.108 0.000 1.185 92 Q HN 0.856 nan 8.270 nan 0.000 0.401 93 R N 2.328 122.866 120.500 0.064 0.000 3.067 93 R HA 0.358 4.794 4.340 0.161 0.000 0.222 93 R C -0.551 175.817 176.300 0.113 0.000 1.551 93 R CA -0.714 55.437 56.100 0.085 0.000 1.034 93 R CB 0.207 30.512 30.300 0.009 0.000 1.889 93 R HN 0.585 nan 8.270 nan 0.000 0.526 94 Y N -1.727 118.606 120.300 0.056 0.000 2.458 94 Y HA 0.399 5.046 4.550 0.162 0.000 0.322 94 Y C 0.223 176.178 175.900 0.092 0.000 1.259 94 Y CA -2.094 56.039 58.100 0.057 0.000 1.302 94 Y CB 0.092 38.569 38.460 0.028 0.000 1.314 94 Y HN 0.453 nan 8.280 nan 0.000 0.509 95 c N 4.712 123.333 118.600 0.035 0.000 2.677 95 c HA 0.184 4.851 4.570 0.161 0.000 0.398 95 c C 1.473 175.540 174.090 -0.038 0.000 1.378 95 c CA -0.319 56.035 56.329 0.042 0.000 1.543 95 c CB -1.586 40.981 42.510 0.095 0.000 2.356 95 c HN 0.981 nan 8.230 nan 0.000 0.609 96 R N 3.969 124.425 120.500 -0.072 0.000 2.466 96 R HA 0.111 4.548 4.340 0.161 0.000 0.279 96 R C 1.223 177.435 176.300 -0.147 0.000 0.976 96 R CA 0.185 56.134 56.100 -0.253 0.000 1.081 96 R CB -0.374 29.617 30.300 -0.514 0.000 1.215 96 R HN 0.646 nan 8.270 nan 0.000 0.546 97 S N 1.410 117.163 115.700 0.088 0.000 2.368 97 S HA -0.080 4.487 4.470 0.161 0.000 0.225 97 S C 1.782 176.357 174.600 -0.043 0.000 1.030 97 S CA 0.975 59.263 58.200 0.147 0.000 0.999 97 S CB -0.243 63.141 63.200 0.305 0.000 0.844 97 S HN 0.399 nan 8.310 nan 0.000 0.459 98 R N 1.451 121.927 120.500 -0.041 0.000 2.115 98 R HA -0.094 4.343 4.340 0.161 0.000 0.226 98 R C 1.950 178.199 176.300 -0.085 0.000 1.100 98 R CA 1.471 57.536 56.100 -0.059 0.000 0.980 98 R CB -0.199 30.089 30.300 -0.019 0.000 0.875 98 R HN 0.655 nan 8.270 nan 0.000 0.445 99 E N -0.140 119.996 120.200 -0.106 0.000 2.338 99 E HA -0.118 4.329 4.350 0.161 0.000 0.197 99 E C 0.972 177.457 176.600 -0.192 0.000 1.007 99 E CA 0.689 57.010 56.400 -0.132 0.000 0.849 99 E CB 0.082 29.715 29.700 -0.113 0.000 0.774 99 E HN 0.060 nan 8.360 nan 0.000 0.506 100 K N 0.768 120.992 120.400 -0.293 0.000 2.373 100 K HA 0.206 4.623 4.320 0.161 0.000 0.202 100 K C 0.691 177.126 176.600 -0.274 0.000 1.025 100 K CA 0.595 56.635 56.287 -0.412 0.000 1.115 100 K CB 1.229 33.254 32.500 -0.791 0.000 0.858 100 K HN 0.252 nan 8.250 nan 0.000 0.525 101 G N 2.580 111.300 108.800 -0.133 0.000 2.615 101 G HA2 -0.208 3.849 3.960 0.161 0.000 0.218 101 G HA3 -0.208 3.849 3.960 0.161 0.000 0.218 101 G C -2.844 172.085 174.900 0.048 0.000 1.339 101 G CA -1.041 44.048 45.100 -0.018 0.000 0.884 101 G HN 0.014 nan 8.290 nan 0.000 0.559 102 P HA 0.471 nan 4.420 nan 0.000 0.275 102 P C -0.256 176.950 177.300 -0.157 0.000 1.227 102 P CA -0.307 62.746 63.100 -0.077 0.000 0.781 102 P CB 0.118 31.817 31.700 -0.002 0.000 0.906 103 Y N 0.751 120.931 120.300 -0.201 0.000 2.993 103 Y HA -0.008 4.639 4.550 0.162 0.000 0.340 103 Y C 2.025 177.710 175.900 -0.359 0.000 1.273 103 Y CA 0.725 58.494 58.100 -0.551 0.000 1.545 103 Y CB -0.410 37.845 38.460 -0.342 0.000 1.275 103 Y HN 0.495 nan 8.280 nan 0.000 0.617 104 A N 2.542 125.191 122.820 -0.286 0.000 1.970 104 A HA 0.419 4.836 4.320 0.161 0.000 0.216 104 A C 1.003 178.467 177.584 -0.201 0.000 1.170 104 A CA 1.202 53.043 52.037 -0.327 0.000 0.645 104 A CB -0.270 18.212 19.000 -0.863 0.000 0.816 104 A HN 0.791 nan 8.150 nan 0.000 0.447 105 A N -1.092 121.590 122.820 -0.230 0.000 2.572 105 A HA 0.672 5.088 4.320 0.161 0.000 0.295 105 A C -0.631 176.799 177.584 -0.256 0.000 1.072 105 A CA -0.565 51.331 52.037 -0.233 0.000 0.691 105 A CB 1.175 19.948 19.000 -0.378 0.000 1.291 105 A HN 0.228 nan 8.150 nan 0.000 0.404 106 K N 0.565 120.843 120.400 -0.202 0.000 2.469 106 K HA 0.695 5.112 4.320 0.161 0.000 0.254 106 K C -0.548 175.944 176.600 -0.181 0.000 0.939 106 K CA -0.180 55.975 56.287 -0.221 0.000 0.812 106 K CB 2.021 34.414 32.500 -0.177 0.000 1.301 106 K HN 0.936 nan 8.250 nan 0.000 0.433 107 T N -1.111 113.334 114.554 -0.182 0.000 2.937 107 T HA 0.356 4.803 4.350 0.161 0.000 0.283 107 T C 0.137 174.769 174.700 -0.113 0.000 1.012 107 T CA -0.715 61.306 62.100 -0.132 0.000 0.997 107 T CB 1.108 69.900 68.868 -0.128 0.000 1.136 107 T HN 0.492 nan 8.240 nan 0.000 0.551 108 D N -0.329 120.022 120.400 -0.082 0.000 2.395 108 D HA 0.397 5.134 4.640 0.161 0.000 0.213 108 D C 0.937 177.199 176.300 -0.064 0.000 1.110 108 D CA 0.278 54.236 54.000 -0.070 0.000 0.835 108 D CB 0.674 41.446 40.800 -0.046 0.000 0.965 108 D HN 0.935 nan 8.370 nan 0.000 0.505 109 G N -0.401 108.359 108.800 -0.067 0.000 2.350 109 G HA2 0.257 4.313 3.960 0.161 0.000 0.276 109 G HA3 0.257 4.313 3.960 0.161 0.000 0.276 109 G C -1.828 173.035 174.900 -0.061 0.000 1.313 109 G CA -0.600 44.461 45.100 -0.065 0.000 0.903 109 G HN -0.003 nan 8.290 nan 0.000 0.490 110 V N -0.025 119.852 119.914 -0.062 0.000 2.888 110 V HA 0.804 5.021 4.120 0.161 0.000 0.309 110 V C -0.273 175.748 176.094 -0.121 0.000 1.114 110 V CA -0.965 61.295 62.300 -0.067 0.000 0.940 110 V CB 1.939 33.768 31.823 0.010 0.000 1.021 110 V HN 0.877 nan 8.190 nan 0.000 0.426 111 R N 1.529 121.819 120.500 -0.350 0.000 2.803 111 R HA 0.540 4.976 4.340 0.161 0.000 0.276 111 R C -0.922 175.088 176.300 -0.484 0.000 0.978 111 R CA -0.813 55.020 56.100 -0.445 0.000 0.939 111 R CB 2.733 32.641 30.300 -0.653 0.000 1.179 111 R HN 0.819 nan 8.270 nan 0.000 0.472 112 Q N 1.812 121.384 119.800 -0.381 0.000 2.267 112 Q HA 0.234 4.671 4.340 0.161 0.000 0.255 112 Q C -0.611 175.172 176.000 -0.362 0.000 0.923 112 Q CA -0.513 54.905 55.803 -0.641 0.000 0.925 112 Q CB 1.410 29.771 28.738 -0.628 0.000 1.195 112 Q HN 0.334 nan 8.270 nan 0.000 0.417 113 V N 4.109 123.869 119.914 -0.256 0.000 2.655 113 V HA -0.068 4.148 4.120 0.161 0.000 0.300 113 V C 0.340 176.318 176.094 -0.193 0.000 1.044 113 V CA -0.017 62.230 62.300 -0.089 0.000 1.095 113 V CB 0.957 32.764 31.823 -0.027 0.000 0.952 113 V HN 0.832 nan 8.190 nan 0.000 0.485 114 Q N 6.996 126.725 119.800 -0.119 0.000 2.239 114 Q HA 0.080 4.517 4.340 0.161 0.000 0.286 114 Q C -2.159 173.736 176.000 -0.174 0.000 1.102 114 Q CA -1.018 54.706 55.803 -0.131 0.000 0.936 114 Q CB 0.628 29.322 28.738 -0.073 0.000 1.127 114 Q HN 0.531 nan 8.270 nan 0.000 0.380 115 P HA -0.057 nan 4.420 nan 0.000 0.272 115 P C -1.135 175.941 177.300 -0.374 0.000 1.230 115 P CA 0.117 62.915 63.100 -0.504 0.000 0.788 115 P CB 0.247 31.413 31.700 -0.889 0.000 0.949 116 Y N -2.136 118.217 120.300 0.088 0.000 3.477 116 Y HA -0.190 4.451 4.550 0.153 0.000 0.216 116 Y C 0.323 176.232 175.900 0.015 0.000 1.296 116 Y CA 0.273 58.425 58.100 0.087 0.000 1.535 116 Y CB -2.910 35.535 38.460 -0.026 0.000 1.482 116 Y HN 0.406 nan 8.280 nan 0.000 0.597 117 N N 0.283 118.979 118.700 -0.006 0.000 2.701 117 N HA 0.136 4.973 4.740 0.161 0.000 0.258 117 N C 0.810 176.083 175.510 -0.394 0.000 1.262 117 N CA 0.154 53.125 53.050 -0.133 0.000 0.780 117 N CB 0.876 39.306 38.487 -0.096 0.000 1.380 117 N HN 0.547 nan 8.380 nan 0.000 0.548 118 E N 2.021 121.905 120.200 -0.526 0.000 2.058 118 E HA -0.134 4.313 4.350 0.161 0.000 0.194 118 E C 1.544 177.909 176.600 -0.392 0.000 0.997 118 E CA 1.915 57.875 56.400 -0.732 0.000 0.801 118 E CB -0.066 29.408 29.700 -0.377 0.000 0.746 118 E HN 0.682 nan 8.360 nan 0.000 0.450 119 G N 0.442 109.096 108.800 -0.243 0.000 2.418 119 G HA2 -0.268 3.789 3.960 0.161 0.000 0.217 119 G HA3 -0.268 3.789 3.960 0.161 0.000 0.217 119 G C 1.637 176.463 174.900 -0.124 0.000 1.158 119 G CA 0.966 45.958 45.100 -0.179 0.000 0.771 119 G HN 0.430 nan 8.290 nan 0.000 0.545 120 A N 0.278 123.032 122.820 -0.110 0.000 1.930 120 A HA 0.121 4.538 4.320 0.161 0.000 0.217 120 A C 2.337 179.907 177.584 -0.023 0.000 1.175 120 A CA 1.579 53.599 52.037 -0.028 0.000 0.627 120 A CB -0.388 18.577 19.000 -0.058 0.000 0.815 120 A HN 0.423 nan 8.150 nan 0.000 0.443 121 L N -0.077 121.070 121.223 -0.127 0.000 2.017 121 L HA -0.114 4.323 4.340 0.161 0.000 0.208 121 L C 2.305 179.134 176.870 -0.068 0.000 1.073 121 L CA 1.690 56.467 54.840 -0.105 0.000 0.745 121 L CB -0.452 41.499 42.059 -0.180 0.000 0.894 121 L HN 0.407 nan 8.230 nan 0.000 0.432 122 L N -1.803 119.329 121.223 -0.151 0.000 2.017 122 L HA -0.262 4.175 4.340 0.161 0.000 0.208 122 L C 2.560 179.412 176.870 -0.031 0.000 1.073 122 L CA 1.685 56.377 54.840 -0.246 0.000 0.745 122 L CB -0.914 40.818 42.059 -0.545 0.000 0.894 122 L HN 0.358 nan 8.230 nan 0.000 0.432 123 Y N 0.415 120.650 120.300 -0.109 0.000 2.242 123 Y HA -0.211 4.431 4.550 0.154 0.000 0.291 123 Y C 2.783 178.670 175.900 -0.021 0.000 1.137 123 Y CA 1.420 59.495 58.100 -0.043 0.000 1.181 123 Y CB -0.222 38.198 38.460 -0.066 0.000 0.989 123 Y HN 0.044 nan 8.280 nan 0.000 0.527 124 S N 0.377 115.985 115.700 -0.153 0.000 2.345 124 S HA -0.164 4.403 4.470 0.161 0.000 0.220 124 S C 2.092 176.586 174.600 -0.177 0.000 1.031 124 S CA 1.669 59.693 58.200 -0.293 0.000 0.996 124 S CB -0.496 62.600 63.200 -0.173 0.000 0.882 124 S HN 0.485 nan 8.310 nan 0.000 0.445 125 I N 1.738 122.323 120.570 0.026 0.000 2.264 125 I HA -0.226 4.040 4.170 0.161 0.000 0.248 125 I C 2.565 178.892 176.117 0.350 0.000 1.111 125 I CA 1.107 62.542 61.300 0.226 0.000 1.382 125 I CB -0.423 37.777 38.000 0.334 0.000 1.060 125 I HN 0.258 nan 8.210 nan 0.000 0.418 126 A N 0.656 123.620 122.820 0.240 0.000 2.070 126 A HA -0.200 4.216 4.320 0.161 0.000 0.220 126 A C 1.938 179.635 177.584 0.189 0.000 1.159 126 A CA 1.988 54.136 52.037 0.184 0.000 0.656 126 A CB -0.821 18.264 19.000 0.142 0.000 0.800 126 A HN 0.505 nan 8.150 nan 0.000 0.453 127 N N -0.743 117.974 118.700 0.028 0.000 2.251 127 N HA 0.044 4.881 4.740 0.161 0.000 0.181 127 N C 0.437 175.953 175.510 0.009 0.000 1.019 127 N CA 1.151 54.188 53.050 -0.021 0.000 0.862 127 N CB 0.077 38.382 38.487 -0.304 0.000 0.992 127 N HN 0.797 nan 8.380 nan 0.000 0.429 128 Q N -1.744 117.974 119.800 -0.137 0.000 2.900 128 Q HA 0.360 4.796 4.340 0.161 0.000 0.297 128 Q C -3.336 172.370 176.000 -0.491 0.000 0.889 128 Q CA -1.625 53.777 55.803 -0.669 0.000 0.777 128 Q CB 1.361 29.811 28.738 -0.480 0.000 1.518 128 Q HN -0.222 nan 8.270 nan 0.000 0.430 129 P HA 0.214 nan 4.420 nan 0.000 0.270 129 P C -0.955 176.308 177.300 -0.061 0.000 1.223 129 P CA -0.178 62.804 63.100 -0.197 0.000 0.785 129 P CB 0.654 32.248 31.700 -0.176 0.000 0.923 130 V N 0.683 120.628 119.914 0.050 0.000 2.789 130 V HA 0.393 4.609 4.120 0.161 0.000 0.311 130 V C -0.051 176.126 176.094 0.139 0.000 1.073 130 V CA -0.645 61.728 62.300 0.123 0.000 0.921 130 V CB 2.073 33.971 31.823 0.124 0.000 1.009 130 V HN 0.510 nan 8.190 nan 0.000 0.426 131 S N 3.048 118.857 115.700 0.181 0.000 2.513 131 S HA 0.694 5.260 4.470 0.161 0.000 0.276 131 S C -0.555 174.156 174.600 0.185 0.000 1.254 131 S CA -0.330 57.970 58.200 0.167 0.000 1.053 131 S CB 0.910 64.234 63.200 0.206 0.000 0.958 131 S HN 1.253 nan 8.310 nan 0.000 0.491 132 V N 3.378 123.376 119.914 0.140 0.000 2.962 132 V HA 0.952 5.169 4.120 0.161 0.000 0.313 132 V C -0.283 175.867 176.094 0.094 0.000 1.099 132 V CA -0.675 61.706 62.300 0.136 0.000 0.971 132 V CB 1.377 33.285 31.823 0.142 0.000 1.028 132 V HN 0.940 nan 8.190 nan 0.000 0.430 133 V N 2.111 122.088 119.914 0.105 0.000 3.019 133 V HA 0.999 5.216 4.120 0.161 0.000 0.317 133 V C -0.618 175.498 176.094 0.036 0.000 1.094 133 V CA -0.583 61.752 62.300 0.059 0.000 1.000 133 V CB 1.337 33.230 31.823 0.115 0.000 1.060 133 V HN 1.969 nan 8.190 nan 0.000 0.443 134 L N -1.164 120.051 121.223 -0.014 0.000 2.838 134 L HA 0.653 5.090 4.340 0.161 0.000 0.266 134 L C -0.600 176.203 176.870 -0.110 0.000 1.040 134 L CA -0.851 53.955 54.840 -0.057 0.000 0.906 134 L CB 1.764 43.767 42.059 -0.094 0.000 1.501 134 L HN 0.881 nan 8.230 nan 0.000 0.407 135 E N 0.415 120.533 120.200 -0.136 0.000 2.129 135 E HA 0.556 5.002 4.350 0.161 0.000 0.283 135 E C 0.116 176.490 176.600 -0.376 0.000 1.080 135 E CA 0.340 56.650 56.400 -0.150 0.000 0.867 135 E CB 1.359 31.020 29.700 -0.065 0.000 1.056 135 E HN 0.859 nan 8.360 nan 0.000 0.404 136 A N 3.979 126.573 122.820 -0.377 0.000 2.252 136 A HA 0.231 4.648 4.320 0.161 0.000 0.213 136 A C 1.802 179.359 177.584 -0.044 0.000 1.188 136 A CA 0.698 52.410 52.037 -0.541 0.000 0.863 136 A CB 0.270 18.888 19.000 -0.636 0.000 0.893 136 A HN 0.655 nan 8.150 nan 0.000 0.495 137 A N 0.359 123.171 122.820 -0.013 0.000 2.067 137 A HA 0.326 4.743 4.320 0.161 0.000 0.219 137 A C 1.583 179.225 177.584 0.097 0.000 1.158 137 A CA 0.914 52.977 52.037 0.043 0.000 0.661 137 A CB -1.020 17.993 19.000 0.022 0.000 0.801 137 A HN 0.731 nan 8.150 nan 0.000 0.452 138 G N -0.545 108.338 108.800 0.138 0.000 2.491 138 G HA2 0.281 4.338 3.960 0.161 0.000 0.238 138 G HA3 0.281 4.338 3.960 0.161 0.000 0.238 138 G C 0.613 175.653 174.900 0.233 0.000 1.277 138 G CA 0.071 45.281 45.100 0.183 0.000 0.851 138 G HN 0.475 nan 8.290 nan 0.000 0.573 139 K N 0.968 121.479 120.400 0.185 0.000 2.103 139 K HA -0.086 4.330 4.320 0.161 0.000 0.207 139 K C 1.669 178.426 176.600 0.263 0.000 1.048 139 K CA 1.682 58.083 56.287 0.190 0.000 0.930 139 K CB 0.083 32.663 32.500 0.134 0.000 0.716 139 K HN 0.492 nan 8.250 nan 0.000 0.444 140 D N 0.406 120.997 120.400 0.318 0.000 2.117 140 D HA -0.149 4.588 4.640 0.161 0.000 0.198 140 D C 1.815 178.422 176.300 0.512 0.000 0.982 140 D CA 1.002 55.247 54.000 0.408 0.000 0.828 140 D CB -0.177 40.881 40.800 0.431 0.000 0.967 140 D HN 0.124 nan 8.370 nan 0.000 0.464 141 F N 2.295 122.466 119.950 0.368 0.000 2.075 141 F HA -0.190 4.425 4.527 0.148 0.000 0.297 141 F C 2.581 178.589 175.800 0.347 0.000 1.113 141 F CA 1.398 59.454 58.000 0.094 0.000 1.218 141 F CB -0.085 38.976 39.000 0.101 0.000 0.984 141 F HN -0.165 nan 8.300 nan 0.000 0.472 142 Q N 0.201 120.323 119.800 0.537 0.000 2.135 142 Q HA -0.181 4.256 4.340 0.161 0.000 0.204 142 Q C 2.181 178.466 176.000 0.475 0.000 0.981 142 Q CA 1.505 57.612 55.803 0.507 0.000 0.856 142 Q CB -0.543 28.343 28.738 0.247 0.000 0.902 142 Q HN 0.486 nan 8.270 nan 0.000 0.425 143 L N 0.131 121.535 121.223 0.302 0.000 2.591 143 L HA 0.071 4.507 4.340 0.161 0.000 0.228 143 L C 0.583 177.503 176.870 0.083 0.000 1.133 143 L CA -0.411 54.538 54.840 0.181 0.000 0.880 143 L CB -0.284 41.860 42.059 0.140 0.000 1.033 143 L HN 0.142 nan 8.230 nan 0.000 0.450 144 Y N 1.161 121.394 120.300 -0.112 0.000 2.526 144 Y HA -0.024 4.628 4.550 0.171 0.000 0.330 144 Y C 1.226 176.784 175.900 -0.570 0.000 1.156 144 Y CA 0.406 58.295 58.100 -0.352 0.000 1.419 144 Y CB 0.408 38.442 38.460 -0.710 0.000 1.250 144 Y HN -0.045 nan 8.280 nan 0.000 0.540 145 R N 3.034 122.915 120.500 -1.031 0.000 2.453 145 R HA 0.386 4.822 4.340 0.161 0.000 0.233 145 R C -0.100 175.596 176.300 -1.006 0.000 0.895 145 R CA 0.309 55.909 56.100 -0.833 0.000 1.028 145 R CB 0.906 30.967 30.300 -0.398 0.000 1.255 145 R HN 0.965 nan 8.270 nan 0.000 0.571 146 G N -0.931 107.012 108.800 -1.429 0.000 2.352 146 G HA2 0.365 4.422 3.960 0.161 0.000 0.302 146 G HA3 0.365 4.422 3.960 0.161 0.000 0.302 146 G C -0.651 174.047 174.900 -0.337 0.000 1.370 146 G CA -0.381 44.220 45.100 -0.832 0.000 0.918 146 G HN 0.410 nan 8.290 nan 0.000 0.610 147 G N -1.492 107.277 108.800 -0.052 0.000 2.710 147 G HA2 0.225 4.282 3.960 0.161 0.000 0.668 147 G HA3 0.225 4.282 3.960 0.161 0.000 0.668 147 G C -0.333 174.709 174.900 0.237 0.000 1.320 147 G CA -0.185 44.963 45.100 0.079 0.000 0.860 147 G HN 1.439 nan 8.290 nan 0.000 0.538 148 I N 0.786 121.454 120.570 0.164 0.000 2.322 148 I HA 0.333 4.599 4.170 0.161 0.000 0.292 148 I C 0.473 176.739 176.117 0.247 0.000 1.060 148 I CA -0.286 61.124 61.300 0.183 0.000 1.309 148 I CB 0.490 38.574 38.000 0.140 0.000 1.415 148 I HN 0.456 nan 8.210 nan 0.000 0.492 149 F N 7.888 127.896 119.950 0.098 0.000 2.427 149 F HA 0.251 4.865 4.527 0.146 0.000 0.352 149 F C 0.966 176.812 175.800 0.077 0.000 1.100 149 F CA -0.352 57.687 58.000 0.064 0.000 1.191 149 F CB 1.064 39.953 39.000 -0.185 0.000 1.128 149 F HN 0.285 nan 8.300 nan 0.000 0.533 150 V N 3.324 122.939 119.914 -0.498 0.000 3.528 150 V HA 0.690 4.907 4.120 0.161 0.000 0.294 150 V C 0.711 176.484 176.094 -0.534 0.000 1.404 150 V CA 0.430 62.520 62.300 -0.350 0.000 1.065 150 V CB -0.593 31.127 31.823 -0.172 0.000 0.904 150 V HN 1.373 nan 8.190 nan 0.000 0.435 151 G N 0.715 108.794 108.800 -1.202 0.000 2.428 151 G HA2 -0.039 4.017 3.960 0.161 0.000 0.202 151 G HA3 -0.039 4.017 3.960 0.161 0.000 0.202 151 G C -3.002 171.655 174.900 -0.406 0.000 1.247 151 G CA -0.401 44.355 45.100 -0.574 0.000 1.020 151 G HN 0.420 nan 8.290 nan 0.000 0.529 152 P HA 0.527 nan 4.420 nan 0.000 0.269 152 P C 0.284 177.657 177.300 0.122 0.000 1.215 152 P CA 0.574 63.675 63.100 0.002 0.000 0.780 152 P CB 0.616 32.341 31.700 0.042 0.000 0.898 153 c N -0.880 117.783 118.600 0.105 0.000 3.292 153 c HA 0.820 5.487 4.570 0.161 0.000 0.338 153 c C 0.403 174.536 174.090 0.071 0.000 1.323 153 c CA -0.483 55.934 56.329 0.146 0.000 1.232 153 c CB 1.279 43.946 42.510 0.260 0.000 1.517 153 c HN 0.670 nan 8.230 nan 0.000 0.470 154 G N 0.145 108.971 108.800 0.043 0.000 2.641 154 G HA2 0.593 4.650 3.960 0.161 0.000 0.239 154 G HA3 0.593 4.650 3.960 0.161 0.000 0.239 154 G C 0.141 175.021 174.900 -0.034 0.000 1.402 154 G CA -0.027 45.070 45.100 -0.005 0.000 1.046 154 G HN 1.194 nan 8.290 nan 0.000 0.565 155 N N -0.341 118.301 118.700 -0.097 0.000 2.416 155 N HA 0.092 4.928 4.740 0.161 0.000 0.267 155 N C -0.562 174.884 175.510 -0.107 0.000 1.294 155 N CA -0.312 52.656 53.050 -0.136 0.000 0.891 155 N CB 0.870 39.214 38.487 -0.239 0.000 1.238 155 N HN 0.247 nan 8.380 nan 0.000 0.508 156 K N 2.066 122.430 120.400 -0.060 0.000 2.187 156 K HA 0.137 4.554 4.320 0.161 0.000 0.242 156 K C 0.628 177.223 176.600 -0.009 0.000 1.179 156 K CA -0.351 55.918 56.287 -0.030 0.000 1.097 156 K CB 0.945 33.432 32.500 -0.021 0.000 1.634 156 K HN 0.137 nan 8.250 nan 0.000 0.335 157 V N -0.085 119.832 119.914 0.005 0.000 2.673 157 V HA 0.008 4.225 4.120 0.161 0.000 0.303 157 V C 0.477 176.595 176.094 0.040 0.000 1.046 157 V CA 0.212 62.526 62.300 0.022 0.000 1.126 157 V CB 0.662 32.517 31.823 0.053 0.000 0.934 157 V HN 0.757 nan 8.190 nan 0.000 0.487 158 D N 0.475 120.900 120.400 0.043 0.000 2.480 158 D HA 0.167 4.903 4.640 0.161 0.000 0.276 158 D C -0.028 176.355 176.300 0.138 0.000 1.294 158 D CA 0.273 54.312 54.000 0.066 0.000 0.829 158 D CB -0.338 40.486 40.800 0.040 0.000 1.242 158 D HN 0.818 nan 8.370 nan 0.000 0.513 159 H N 0.429 119.484 119.070 -0.024 0.000 3.026 159 H HA 0.748 5.399 4.556 0.158 0.000 0.352 159 H C -1.635 173.673 175.328 -0.032 0.000 1.090 159 H CA -0.508 55.518 56.048 -0.037 0.000 1.268 159 H CB 1.831 31.515 29.762 -0.130 0.000 1.816 159 H HN 0.168 nan 8.280 nan 0.000 0.518 160 A N 3.904 126.498 122.820 -0.377 0.000 2.324 160 A HA 0.796 5.212 4.320 0.161 0.000 0.330 160 A C -0.585 176.717 177.584 -0.471 0.000 1.165 160 A CA 0.131 52.023 52.037 -0.242 0.000 0.813 160 A CB 0.528 19.512 19.000 -0.026 0.000 1.197 160 A HN 0.915 nan 8.150 nan 0.000 0.484 161 V N -2.426 117.321 119.914 -0.279 0.000 3.112 161 V HA 0.991 5.208 4.120 0.161 0.000 0.310 161 V C -0.303 175.753 176.094 -0.064 0.000 1.364 161 V CA -0.508 61.650 62.300 -0.238 0.000 1.058 161 V CB 1.182 32.858 31.823 -0.246 0.000 1.079 161 V HN 2.009 nan 8.190 nan 0.000 0.463 162 A N 0.197 123.008 122.820 -0.016 0.000 2.374 162 A HA 0.982 5.399 4.320 0.161 0.000 0.305 162 A C -0.170 177.481 177.584 0.111 0.000 1.053 162 A CA -0.227 51.841 52.037 0.052 0.000 0.726 162 A CB 1.336 20.363 19.000 0.044 0.000 1.229 162 A HN 2.360 nan 8.150 nan 0.000 0.431 163 A N 1.641 124.549 122.820 0.147 0.000 2.276 163 A HA 0.543 4.960 4.320 0.161 0.000 0.300 163 A C 0.705 178.434 177.584 0.241 0.000 1.235 163 A CA 0.191 52.352 52.037 0.208 0.000 0.867 163 A CB 0.129 19.257 19.000 0.213 0.000 1.137 163 A HN 1.966 nan 8.150 nan 0.000 0.527 164 V N 0.455 120.555 119.914 0.309 0.000 3.380 164 V HA 0.667 4.884 4.120 0.161 0.000 0.307 164 V C 0.517 176.864 176.094 0.421 0.000 1.434 164 V CA 0.556 63.096 62.300 0.398 0.000 1.075 164 V CB -0.506 31.547 31.823 0.384 0.000 0.954 164 V HN 1.430 nan 8.190 nan 0.000 0.444 165 G N -0.007 108.978 108.800 0.308 0.000 2.488 165 G HA2 0.620 4.677 3.960 0.161 0.000 0.301 165 G HA3 0.620 4.677 3.960 0.161 0.000 0.301 165 G C -1.684 173.311 174.900 0.158 0.000 1.339 165 G CA -0.088 45.083 45.100 0.117 0.000 0.803 165 G HN 1.045 nan 8.290 nan 0.000 0.482 166 Y N -2.455 117.849 120.300 0.006 0.000 2.713 166 Y HA 0.837 5.487 4.550 0.166 0.000 0.335 166 Y C -0.011 175.595 175.900 -0.491 0.000 1.222 166 Y CA -0.940 57.022 58.100 -0.230 0.000 1.061 166 Y CB 0.915 39.271 38.460 -0.173 0.000 1.314 166 Y HN 1.365 nan 8.280 nan 0.000 0.453 167 G N -0.245 108.051 108.800 -0.841 0.000 3.015 167 G HA2 0.573 4.629 3.960 0.161 0.000 0.281 167 G HA3 0.573 4.629 3.960 0.161 0.000 0.281 167 G C -2.646 171.933 174.900 -0.535 0.000 1.386 167 G CA -2.203 42.379 45.100 -0.863 0.000 0.959 167 G HN 0.380 nan 8.290 nan 0.000 0.522 168 P HA -0.118 nan 4.420 nan 0.000 0.217 168 P C 0.923 178.155 177.300 -0.112 0.000 1.151 168 P CA 1.374 64.338 63.100 -0.225 0.000 0.849 168 P CB 0.283 31.895 31.700 -0.147 0.000 0.787 169 N N -3.206 115.472 118.700 -0.036 0.000 2.170 169 N HA 0.114 4.951 4.740 0.161 0.000 0.222 169 N C -0.142 175.499 175.510 0.218 0.000 1.218 169 N CA 0.022 53.142 53.050 0.117 0.000 0.889 169 N CB 0.863 39.456 38.487 0.178 0.000 1.083 169 N HN 0.325 nan 8.380 nan 0.000 0.520 170 Y N -1.772 118.598 120.300 0.118 0.000 2.638 170 Y HA 0.644 5.289 4.550 0.159 0.000 0.335 170 Y C -1.455 174.564 175.900 0.198 0.000 1.155 170 Y CA -1.242 56.950 58.100 0.154 0.000 1.046 170 Y CB 0.800 39.354 38.460 0.157 0.000 1.303 170 Y HN -0.289 nan 8.280 nan 0.000 0.460 171 I N 2.579 123.365 120.570 0.360 0.000 2.530 171 I HA 0.374 4.641 4.170 0.161 0.000 0.297 171 I C -1.305 175.106 176.117 0.491 0.000 1.011 171 I CA -1.134 60.376 61.300 0.350 0.000 1.107 171 I CB 1.990 40.167 38.000 0.297 0.000 1.285 171 I HN 0.596 nan 8.210 nan 0.000 0.436 172 L N 7.801 129.304 121.223 0.466 0.000 2.272 172 L HA 0.539 4.975 4.340 0.161 0.000 0.289 172 L C -0.836 176.260 176.870 0.376 0.000 1.032 172 L CA -0.073 55.033 54.840 0.443 0.000 0.810 172 L CB 0.668 42.970 42.059 0.405 0.000 1.205 172 L HN 0.285 nan 8.230 nan 0.000 0.422 173 I N 4.923 125.712 120.570 0.365 0.000 2.433 173 I HA 0.332 4.599 4.170 0.161 0.000 0.292 173 I C -0.062 176.184 176.117 0.215 0.000 1.001 173 I CA -0.692 60.766 61.300 0.263 0.000 1.119 173 I CB 1.654 39.773 38.000 0.198 0.000 1.289 173 I HN 0.622 nan 8.210 nan 0.000 0.438 174 K N 5.207 125.636 120.400 0.049 0.000 2.284 174 K HA 0.199 4.616 4.320 0.161 0.000 0.287 174 K C -0.275 176.181 176.600 -0.239 0.000 1.081 174 K CA -0.298 55.789 56.287 -0.333 0.000 0.910 174 K CB 0.675 33.080 32.500 -0.158 0.000 1.088 174 K HN 0.503 nan 8.250 nan 0.000 0.478 175 N N 0.801 119.332 118.700 -0.280 0.000 2.478 175 N HA 0.166 5.003 4.740 0.161 0.000 0.275 175 N C -0.457 174.864 175.510 -0.314 0.000 1.221 175 N CA -0.422 52.424 53.050 -0.340 0.000 0.979 175 N CB 1.386 39.563 38.487 -0.516 0.000 1.202 175 N HN 0.520 nan 8.380 nan 0.000 0.564 176 S N -0.289 115.175 115.700 -0.394 0.000 2.581 176 S HA 0.271 4.837 4.470 0.161 0.000 0.245 176 S C -0.306 174.247 174.600 -0.078 0.000 1.115 176 S CA -0.654 57.377 58.200 -0.282 0.000 1.093 176 S CB -0.503 62.428 63.200 -0.449 0.000 0.853 176 S HN 0.540 nan 8.310 nan 0.000 0.479 177 W N 2.054 123.212 121.300 -0.238 0.000 2.966 177 W HA 0.588 5.350 4.660 0.170 0.000 0.406 177 W C 1.135 177.608 176.519 -0.076 0.000 1.027 177 W CA -0.471 56.736 57.345 -0.229 0.000 1.930 177 W CB -0.332 28.876 29.460 -0.420 0.000 1.144 177 W HN 0.709 nan 8.180 nan 0.000 0.626 178 G N 0.572 109.458 108.800 0.144 0.000 2.796 178 G HA2 -0.275 3.782 3.960 0.161 0.000 0.571 178 G HA3 -0.275 3.782 3.960 0.161 0.000 0.571 178 G C 0.810 175.821 174.900 0.186 0.000 1.370 178 G CA 0.017 45.194 45.100 0.130 0.000 0.856 178 G HN 0.171 nan 8.290 nan 0.000 0.538 179 T N -2.377 112.267 114.554 0.151 0.000 3.113 179 T HA 0.307 4.754 4.350 0.161 0.000 0.256 179 T C 2.190 176.983 174.700 0.155 0.000 1.131 179 T CA 1.525 63.720 62.100 0.158 0.000 1.074 179 T CB 0.247 69.188 68.868 0.121 0.000 0.944 179 T HN 1.827 nan 8.240 nan 0.000 0.516 180 G N -0.096 108.800 108.800 0.161 0.000 2.985 180 G HA2 0.178 4.235 3.960 0.161 0.000 0.209 180 G HA3 0.178 4.235 3.960 0.161 0.000 0.209 180 G C -0.038 174.961 174.900 0.165 0.000 1.165 180 G CA -0.752 44.422 45.100 0.123 0.000 0.776 180 G HN 0.628 nan 8.290 nan 0.000 0.541 181 W N 1.201 122.547 121.300 0.077 0.000 2.365 181 W HA 0.502 5.253 4.660 0.152 0.000 0.316 181 W C 0.834 177.404 176.519 0.085 0.000 1.164 181 W CA 0.683 58.091 57.345 0.106 0.000 1.204 181 W CB 0.934 30.536 29.460 0.237 0.000 1.213 181 W HN 0.523 nan 8.180 nan 0.000 0.539 182 G N 3.745 111.927 108.800 -1.030 0.000 2.593 182 G HA2 -0.283 3.774 3.960 0.161 0.000 0.237 182 G HA3 -0.283 3.774 3.960 0.161 0.000 0.237 182 G C -0.593 174.067 174.900 -0.400 0.000 1.312 182 G CA -0.290 44.246 45.100 -0.941 0.000 0.896 182 G HN 0.674 nan 8.290 nan 0.000 0.574 183 E N 1.805 121.921 120.200 -0.140 0.000 1.856 183 E HA 0.369 4.816 4.350 0.161 0.000 0.263 183 E C 0.383 177.063 176.600 0.134 0.000 1.137 183 E CA 0.293 56.684 56.400 -0.016 0.000 1.007 183 E CB -0.588 29.132 29.700 0.033 0.000 1.117 183 E HN 0.552 nan 8.360 nan 0.000 0.438 184 N N 1.817 120.573 118.700 0.093 0.000 2.727 184 N HA -0.270 4.567 4.740 0.161 0.000 0.249 184 N C 0.705 176.391 175.510 0.293 0.000 1.048 184 N CA 0.437 53.588 53.050 0.170 0.000 0.714 184 N CB -0.875 37.699 38.487 0.144 0.000 0.959 184 N HN 0.790 nan 8.380 nan 0.000 0.544 185 G N -2.898 106.071 108.800 0.282 0.000 2.213 185 G HA2 -0.334 3.723 3.960 0.161 0.000 0.236 185 G HA3 -0.334 3.723 3.960 0.161 0.000 0.236 185 G C -0.177 174.823 174.900 0.166 0.000 0.991 185 G CA 0.180 45.436 45.100 0.261 0.000 0.629 185 G HN 0.414 nan 8.290 nan 0.000 0.517 186 Y N -0.148 120.304 120.300 0.252 0.000 2.496 186 Y HA 0.786 5.428 4.550 0.154 0.000 0.331 186 Y C 0.487 176.518 175.900 0.218 0.000 1.140 186 Y CA -0.793 57.438 58.100 0.219 0.000 1.166 186 Y CB 1.671 40.214 38.460 0.138 0.000 1.249 186 Y HN 0.264 nan 8.280 nan 0.000 0.479 187 I N 1.990 122.762 120.570 0.337 0.000 2.582 187 I HA 0.505 4.772 4.170 0.161 0.000 0.292 187 I C -1.146 175.056 176.117 0.141 0.000 1.066 187 I CA -0.932 60.410 61.300 0.070 0.000 1.053 187 I CB 1.293 39.114 38.000 -0.299 0.000 1.241 187 I HN 0.585 nan 8.210 nan 0.000 0.421 188 R N 7.884 128.448 120.500 0.106 0.000 2.215 188 R HA 0.558 4.995 4.340 0.161 0.000 0.336 188 R C -0.885 175.533 176.300 0.196 0.000 0.996 188 R CA -0.531 55.652 56.100 0.139 0.000 0.847 188 R CB 1.030 31.262 30.300 -0.113 0.000 1.127 188 R HN 0.552 nan 8.270 nan 0.000 0.465 189 I N 2.784 123.520 120.570 0.277 0.000 2.428 189 I HA 0.161 4.428 4.170 0.161 0.000 0.296 189 I C 0.480 176.778 176.117 0.300 0.000 0.985 189 I CA -0.948 60.527 61.300 0.292 0.000 1.260 189 I CB 1.425 39.599 38.000 0.291 0.000 1.389 189 I HN 0.295 nan 8.210 nan 0.000 0.484 190 K N 6.560 127.105 120.400 0.242 0.000 2.448 190 K HA 0.083 4.499 4.320 0.161 0.000 0.278 190 K C -0.153 176.555 176.600 0.180 0.000 1.009 190 K CA 0.137 56.544 56.287 0.201 0.000 0.995 190 K CB 0.550 33.123 32.500 0.122 0.000 0.917 190 K HN 0.684 nan 8.250 nan 0.000 0.481 191 R N 1.956 122.558 120.500 0.170 0.000 2.902 191 R HA 0.646 5.082 4.340 0.161 0.000 0.258 191 R C 0.018 176.383 176.300 0.108 0.000 1.071 191 R CA -0.442 55.754 56.100 0.161 0.000 1.024 191 R CB 1.078 31.461 30.300 0.139 0.000 1.184 191 R HN 0.681 nan 8.270 nan 0.000 0.492 192 G N 0.182 109.047 108.800 0.108 0.000 2.149 192 G HA2 -0.312 3.744 3.960 0.161 0.000 0.235 192 G HA3 -0.312 3.744 3.960 0.161 0.000 0.235 192 G C 0.543 175.481 174.900 0.062 0.000 1.018 192 G CA 0.577 45.715 45.100 0.063 0.000 0.728 192 G HN 0.891 nan 8.290 nan 0.000 0.508 193 T N -2.783 111.818 114.554 0.079 0.000 3.067 193 T HA 0.397 4.844 4.350 0.161 0.000 0.257 193 T C 2.424 177.156 174.700 0.053 0.000 1.105 193 T CA 1.451 63.585 62.100 0.057 0.000 1.104 193 T CB 0.220 69.120 68.868 0.054 0.000 0.925 193 T HN 2.151 nan 8.240 nan 0.000 0.498 194 G N 1.995 110.835 108.800 0.067 0.000 2.153 194 G HA2 -0.283 3.773 3.960 0.161 0.000 0.252 194 G HA3 -0.283 3.773 3.960 0.161 0.000 0.252 194 G C -0.018 174.918 174.900 0.060 0.000 0.994 194 G CA 0.067 45.203 45.100 0.060 0.000 0.698 194 G HN 0.771 nan 8.290 nan 0.000 0.521 195 N N 0.917 119.661 118.700 0.073 0.000 2.402 195 N HA 0.323 5.160 4.740 0.161 0.000 0.252 195 N C 1.726 177.293 175.510 0.094 0.000 1.118 195 N CA 0.579 53.670 53.050 0.069 0.000 0.945 195 N CB 0.859 39.389 38.487 0.072 0.000 1.147 195 N HN 0.437 nan 8.380 nan 0.000 0.495 196 S N 3.593 119.305 115.700 0.020 0.000 2.469 196 S HA -0.148 4.419 4.470 0.161 0.000 0.238 196 S C 1.284 175.954 174.600 0.117 0.000 0.998 196 S CA 0.664 58.892 58.200 0.048 0.000 0.957 196 S CB -0.469 62.669 63.200 -0.104 0.000 0.764 196 S HN 0.595 nan 8.310 nan 0.000 0.514 197 Y N 2.677 123.064 120.300 0.145 0.000 2.352 197 Y HA 0.292 4.934 4.550 0.153 0.000 0.292 197 Y C 1.885 177.682 175.900 -0.172 0.000 1.136 197 Y CA -0.033 58.143 58.100 0.127 0.000 1.227 197 Y CB -1.014 37.478 38.460 0.054 0.000 0.991 197 Y HN 0.565 nan 8.280 nan 0.000 0.545 198 G N -0.232 108.383 108.800 -0.309 0.000 2.787 198 G HA2 -0.206 3.851 3.960 0.161 0.000 0.685 198 G HA3 -0.206 3.851 3.960 0.161 0.000 0.685 198 G C -0.644 174.077 174.900 -0.298 0.000 1.437 198 G CA -0.693 43.866 45.100 -0.903 0.000 0.872 198 G HN 0.075 nan 8.290 nan 0.000 0.566 199 V N 1.329 121.121 119.914 -0.204 0.000 2.584 199 V HA 0.186 4.402 4.120 0.161 0.000 0.303 199 V C 1.979 178.085 176.094 0.020 0.000 1.035 199 V CA 1.087 63.373 62.300 -0.023 0.000 1.172 199 V CB -0.016 31.835 31.823 0.047 0.000 0.896 199 V HN 2.145 nan 8.190 nan 0.000 0.486 200 c N 3.080 121.713 118.600 0.055 0.000 4.326 200 c HA -0.171 4.495 4.570 0.161 0.000 0.284 200 c C 1.633 175.723 174.090 0.001 0.000 1.419 200 c CA 0.583 56.945 56.329 0.054 0.000 1.920 200 c CB -2.500 40.076 42.510 0.110 0.000 1.306 200 c HN 2.106 nan 8.230 nan 0.000 0.786 201 G N -1.140 107.656 108.800 -0.007 0.000 2.141 201 G HA2 -0.218 3.839 3.960 0.161 0.000 0.231 201 G HA3 -0.218 3.839 3.960 0.161 0.000 0.231 201 G C 0.429 175.346 174.900 0.029 0.000 0.984 201 G CA 0.413 45.532 45.100 0.032 0.000 0.660 201 G HN 1.102 nan 8.290 nan 0.000 0.525 202 L N -0.178 121.002 121.223 -0.073 0.000 2.189 202 L HA 0.038 4.475 4.340 0.161 0.000 0.214 202 L C 2.157 179.120 176.870 0.155 0.000 1.097 202 L CA 2.066 56.901 54.840 -0.007 0.000 0.764 202 L CB -0.442 41.580 42.059 -0.062 0.000 0.900 202 L HN 0.421 nan 8.230 nan 0.000 0.436 203 Y N -1.878 118.504 120.300 0.135 0.000 2.461 203 Y HA 0.208 4.786 4.550 0.046 0.000 0.277 203 Y C 2.272 178.151 175.900 -0.035 0.000 1.182 203 Y CA 0.059 58.203 58.100 0.073 0.000 1.276 203 Y CB -1.692 36.822 38.460 0.090 0.000 1.087 203 Y HN 0.049 nan 8.280 nan 0.000 0.519 204 T N -0.980 113.665 114.554 0.153 0.000 2.770 204 T HA -0.061 4.386 4.350 0.161 0.000 0.263 204 T C 0.628 175.295 174.700 -0.055 0.000 1.039 204 T CA 1.613 63.757 62.100 0.073 0.000 1.142 204 T CB -0.123 68.862 68.868 0.196 0.000 0.868 204 T HN 0.198 nan 8.240 nan 0.000 0.435 205 S N 0.582 116.309 115.700 0.044 0.000 2.599 205 S HA 0.492 5.059 4.470 0.161 0.000 0.269 205 S C -1.479 173.182 174.600 0.103 0.000 1.135 205 S CA -0.712 57.518 58.200 0.050 0.000 1.027 205 S CB 1.016 64.365 63.200 0.249 0.000 1.129 205 S HN 0.135 nan 8.310 nan 0.000 0.458 206 S N 3.875 119.505 115.700 -0.117 0.000 2.521 206 S HA 0.842 5.409 4.470 0.161 0.000 0.295 206 S C -1.395 173.023 174.600 -0.302 0.000 1.098 206 S CA -0.462 57.730 58.200 -0.013 0.000 0.999 206 S CB 0.880 64.084 63.200 0.007 0.000 1.034 206 S HN 0.597 nan 8.310 nan 0.000 0.483 207 F N 1.797 121.815 119.950 0.114 0.000 2.599 207 F HA 0.653 5.279 4.527 0.164 0.000 0.311 207 F C -0.795 175.063 175.800 0.097 0.000 1.076 207 F CA -0.886 57.133 58.000 0.033 0.000 0.937 207 F CB 1.727 40.773 39.000 0.076 0.000 1.282 207 F HN 0.665 nan 8.300 nan 0.000 0.460 208 Y N 0.305 120.718 120.300 0.189 0.000 2.504 208 Y HA 0.732 5.379 4.550 0.160 0.000 0.344 208 Y C -3.288 172.653 175.900 0.068 0.000 1.023 208 Y CA -3.490 54.660 58.100 0.083 0.000 1.020 208 Y CB 1.025 39.493 38.460 0.013 0.000 1.282 208 Y HN 0.224 nan 8.280 nan 0.000 0.454 209 P HA 0.138 nan 4.420 nan 0.000 0.271 209 P C -0.749 176.631 177.300 0.133 0.000 1.218 209 P CA -0.177 62.958 63.100 0.058 0.000 0.780 209 P CB 2.050 33.757 31.700 0.011 0.000 0.901 210 V N 3.583 123.528 119.914 0.051 0.000 2.370 210 V HA 0.371 4.588 4.120 0.161 0.000 0.283 210 V C 0.316 176.414 176.094 0.007 0.000 1.023 210 V CA -0.192 62.142 62.300 0.057 0.000 0.857 210 V CB 0.913 32.751 31.823 0.024 0.000 0.985 210 V HN 0.546 nan 8.190 nan 0.000 0.443 211 K N 4.715 125.119 120.400 0.006 0.000 2.545 211 K HA 0.474 4.891 4.320 0.161 0.000 0.252 211 K C -0.310 176.285 176.600 -0.008 0.000 0.948 211 K CA -0.288 55.988 56.287 -0.019 0.000 0.827 211 K CB 1.186 33.666 32.500 -0.033 0.000 1.128 211 K HN 0.681 nan 8.250 nan 0.000 0.429 212 N N 0.000 118.694 118.700 -0.011 0.000 1.763 212 N HA 0.000 4.837 4.740 0.161 0.000 0.220 212 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 212 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667