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 1ppd_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD 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 0.121 0.000 1.063 1 I CA 0.000 61.384 61.300 0.140 0.000 1.566 1 I CB 0.000 38.130 38.000 0.217 0.000 1.214 2 P HA 0.434 nan 4.420 nan 0.000 0.276 2 P C -0.004 177.367 177.300 0.119 0.000 1.261 2 P CA -0.402 62.741 63.100 0.071 0.000 0.800 2 P CB 0.721 32.420 31.700 -0.001 0.000 1.066 3 E N -1.046 119.197 120.200 0.071 0.000 2.208 3 E HA -0.076 4.274 4.350 0.001 0.000 0.193 3 E C -0.331 176.137 176.600 -0.219 0.000 0.988 3 E CA 0.985 57.379 56.400 -0.011 0.000 0.828 3 E CB -0.136 29.562 29.700 -0.004 0.000 0.763 3 E HN 0.420 nan 8.360 nan 0.000 0.478 4 Y N -0.477 119.735 120.300 -0.148 0.000 2.406 4 Y HA 0.383 4.933 4.550 0.001 0.000 0.340 4 Y C -0.582 175.009 175.900 -0.515 0.000 0.975 4 Y CA -0.884 57.033 58.100 -0.306 0.000 1.056 4 Y CB 1.891 40.258 38.460 -0.155 0.000 1.210 4 Y HN -0.323 nan 8.280 nan 0.000 0.448 5 V N 3.046 122.555 119.914 -0.675 0.000 2.656 5 V HA 0.487 4.607 4.120 0.001 0.000 0.307 5 V C -1.325 174.504 176.094 -0.442 0.000 1.051 5 V CA -0.730 61.172 62.300 -0.664 0.000 0.893 5 V CB 2.160 33.453 31.823 -0.883 0.000 0.999 5 V HN 0.720 nan 8.190 nan 0.000 0.426 6 D N 2.340 122.484 120.400 -0.426 0.000 2.319 6 D HA 0.228 4.869 4.640 0.001 0.000 0.237 6 D C 0.111 176.262 176.300 -0.249 0.000 1.353 6 D CA -0.438 53.424 54.000 -0.230 0.000 0.992 6 D CB 0.888 41.613 40.800 -0.124 0.000 1.368 6 D HN 0.477 nan 8.370 nan 0.000 0.564 7 W N 2.432 123.727 121.300 -0.009 0.000 2.421 7 W HA -0.047 4.613 4.660 0.000 0.000 0.270 7 W C 2.163 178.690 176.519 0.013 0.000 1.233 7 W CA 0.227 57.577 57.345 0.008 0.000 1.226 7 W CB 0.162 29.641 29.460 0.032 0.000 1.121 7 W HN 0.299 nan 8.180 nan 0.000 0.579 8 R N 0.117 120.721 120.500 0.174 0.000 2.127 8 R HA -0.184 4.156 4.340 0.001 0.000 0.238 8 R C 1.937 178.274 176.300 0.060 0.000 1.134 8 R CA 1.410 57.573 56.100 0.105 0.000 0.975 8 R CB -0.572 29.731 30.300 0.005 0.000 0.865 8 R HN 0.377 nan 8.270 nan 0.000 0.447 9 Q N 0.478 120.281 119.800 0.005 0.000 2.311 9 Q HA -0.070 4.270 4.340 0.001 0.000 0.203 9 Q C 1.065 177.066 176.000 0.002 0.000 0.954 9 Q CA 0.981 56.769 55.803 -0.025 0.000 0.885 9 Q CB 0.241 28.932 28.738 -0.079 0.000 0.963 9 Q HN 0.317 nan 8.270 nan 0.000 0.471 10 K N -0.382 120.044 120.400 0.043 0.000 2.417 10 K HA 0.159 4.479 4.320 0.001 0.000 0.196 10 K C 0.600 177.296 176.600 0.161 0.000 1.023 10 K CA 0.404 56.753 56.287 0.102 0.000 1.122 10 K CB 0.683 33.263 32.500 0.134 0.000 0.850 10 K HN 0.211 nan 8.250 nan 0.000 0.521 11 G N 1.284 110.167 108.800 0.139 0.000 2.246 11 G HA2 -0.300 3.660 3.960 0.001 0.000 0.273 11 G HA3 -0.300 3.660 3.960 0.001 0.000 0.273 11 G C 0.486 175.471 174.900 0.142 0.000 1.055 11 G CA 0.217 45.389 45.100 0.119 0.000 0.851 11 G HN 0.421 nan 8.290 nan 0.000 0.500 12 A N -1.137 121.805 122.820 0.203 0.000 2.430 12 A HA 0.689 5.009 4.320 0.001 0.000 0.243 12 A C 0.600 178.259 177.584 0.124 0.000 1.254 12 A CA 0.825 52.952 52.037 0.150 0.000 0.914 12 A CB 0.797 19.884 19.000 0.144 0.000 0.998 12 A HN 1.101 nan 8.150 nan 0.000 0.515 13 V N 1.207 121.213 119.914 0.154 0.000 2.577 13 V HA 0.435 4.555 4.120 0.001 0.000 0.303 13 V C 0.406 176.581 176.094 0.135 0.000 1.042 13 V CA -0.240 62.157 62.300 0.161 0.000 0.872 13 V CB 1.451 33.413 31.823 0.233 0.000 0.998 13 V HN 0.471 nan 8.190 nan 0.000 0.423 14 T N 3.238 117.859 114.554 0.111 0.000 2.824 14 T HA 0.589 4.939 4.350 0.001 0.000 0.277 14 T C -2.488 172.277 174.700 0.110 0.000 0.975 14 T CA -1.847 60.304 62.100 0.086 0.000 0.966 14 T CB 1.315 70.211 68.868 0.046 0.000 1.054 14 T HN 0.435 nan 8.240 nan 0.000 0.533 15 P HA 0.186 nan 4.420 nan 0.000 0.269 15 P C -0.399 176.955 177.300 0.090 0.000 1.217 15 P CA -0.503 62.658 63.100 0.101 0.000 0.783 15 P CB 0.161 31.906 31.700 0.076 0.000 0.898 16 V N 3.130 123.095 119.914 0.085 0.000 2.740 16 V HA 0.053 4.173 4.120 0.001 0.000 0.303 16 V C 0.856 176.975 176.094 0.041 0.000 1.054 16 V CA 0.475 62.788 62.300 0.022 0.000 1.106 16 V CB -0.055 31.756 31.823 -0.020 0.000 0.957 16 V HN 0.482 nan 8.190 nan 0.000 0.486 17 K N 2.987 123.404 120.400 0.029 0.000 2.280 17 K HA 0.487 4.807 4.320 0.001 0.000 0.234 17 K C -0.576 175.982 176.600 -0.070 0.000 1.028 17 K CA -1.018 55.296 56.287 0.046 0.000 0.882 17 K CB 1.156 33.783 32.500 0.211 0.000 1.194 17 K HN 0.526 nan 8.250 nan 0.000 0.458 18 N N 1.761 120.403 118.700 -0.097 0.000 2.491 18 N HA 0.037 4.778 4.740 0.001 0.000 0.274 18 N C 0.410 175.738 175.510 -0.303 0.000 1.023 18 N CA -0.172 52.792 53.050 -0.143 0.000 0.902 18 N CB 1.267 39.750 38.487 -0.006 0.000 1.267 18 N HN 0.556 nan 8.380 nan 0.000 0.503 19 Q N 2.590 122.048 119.800 -0.570 0.000 2.369 19 Q HA 0.147 4.487 4.340 0.001 0.000 0.206 19 Q C 0.988 177.000 176.000 0.020 0.000 0.963 19 Q CA 0.680 56.089 55.803 -0.657 0.000 0.894 19 Q CB -0.032 28.245 28.738 -0.768 0.000 0.965 19 Q HN 0.664 nan 8.270 nan 0.000 0.475 20 G N 1.345 110.135 108.800 -0.017 0.000 2.566 20 G HA2 -0.353 3.607 3.960 0.001 0.000 0.280 20 G HA3 -0.353 3.607 3.960 0.001 0.000 0.280 20 G C -0.085 174.800 174.900 -0.026 0.000 1.225 20 G CA 0.138 45.245 45.100 0.013 0.000 0.966 20 G HN 0.345 nan 8.290 nan 0.000 0.560 21 S N -0.114 115.585 115.700 -0.002 0.000 3.266 21 S HA 0.474 4.944 4.470 0.001 0.000 0.209 21 S C -0.257 174.359 174.600 0.025 0.000 1.409 21 S CA 0.563 58.751 58.200 -0.019 0.000 1.179 21 S CB -1.076 62.108 63.200 -0.027 0.000 1.218 21 S HN 1.500 nan 8.310 nan 0.000 0.514 22 c N 1.216 119.855 118.600 0.064 0.000 2.752 22 c HA 0.676 5.246 4.570 0.001 0.000 0.360 22 c C 0.790 174.965 174.090 0.143 0.000 1.081 22 c CA -0.669 55.733 56.329 0.122 0.000 1.272 22 c CB 0.385 42.999 42.510 0.174 0.000 1.754 22 c HN 0.588 nan 8.230 nan 0.000 0.483 23 G N 4.171 113.070 108.800 0.164 0.000 3.197 23 G HA2 0.321 4.282 3.960 0.001 0.000 0.257 23 G HA3 0.321 4.282 3.960 0.001 0.000 0.257 23 G C 0.789 175.879 174.900 0.317 0.000 0.835 23 G CA 0.468 45.695 45.100 0.212 0.000 2.001 23 G HN 1.345 nan 8.290 nan 0.000 0.625 24 S N -0.922 114.891 115.700 0.188 0.000 2.575 24 S HA -0.035 4.436 4.470 0.001 0.000 0.237 24 S C 2.146 176.658 174.600 -0.145 0.000 0.975 24 S CA 0.171 58.324 58.200 -0.078 0.000 0.960 24 S CB -0.817 62.443 63.200 0.099 0.000 0.822 24 S HN 0.786 nan 8.310 nan 0.000 0.472 25 C N 1.360 120.708 119.300 0.081 0.000 2.396 25 C HA -0.117 4.343 4.460 0.001 0.000 0.277 25 C C 2.688 177.705 174.990 0.045 0.000 1.231 25 C CA 0.764 59.848 59.018 0.110 0.000 1.775 25 C CB -2.068 25.827 27.740 0.258 0.000 2.036 25 C HN 0.881 nan 8.230 nan 0.000 0.484 26 W N 2.308 123.627 121.300 0.032 0.000 2.363 26 W HA 0.039 4.699 4.660 0.001 0.000 0.296 26 W C 2.226 178.714 176.519 -0.052 0.000 1.212 26 W CA 1.414 58.727 57.345 -0.054 0.000 1.260 26 W CB -1.512 27.863 29.460 -0.142 0.000 1.131 26 W HN 0.504 nan 8.180 nan 0.000 0.530 27 A N 0.711 123.073 122.820 -0.763 0.000 1.898 27 A HA 0.004 4.325 4.320 0.001 0.000 0.214 27 A C 1.882 179.185 177.584 -0.467 0.000 1.183 27 A CA 1.077 52.649 52.037 -0.775 0.000 0.622 27 A CB -1.327 16.934 19.000 -1.231 0.000 0.824 27 A HN 0.139 nan 8.150 nan 0.000 0.444 28 F N 0.507 120.217 119.950 -0.400 0.000 2.069 28 F HA -0.205 4.322 4.527 0.000 0.000 0.298 28 F C 3.029 178.722 175.800 -0.179 0.000 1.113 28 F CA 1.830 59.664 58.000 -0.275 0.000 1.214 28 F CB -0.675 38.165 39.000 -0.266 0.000 0.978 28 F HN 0.271 nan 8.300 nan 0.000 0.474 29 S N -0.031 115.683 115.700 0.022 0.000 2.359 29 S HA -0.279 4.192 4.470 0.001 0.000 0.222 29 S C 2.337 176.939 174.600 0.002 0.000 1.038 29 S CA 1.573 59.776 58.200 0.004 0.000 1.051 29 S CB -0.806 62.398 63.200 0.006 0.000 0.944 29 S HN 0.330 nan 8.310 nan 0.000 0.433 30 A N 0.742 123.551 122.820 -0.018 0.000 1.892 30 A HA -0.061 4.259 4.320 0.001 0.000 0.218 30 A C 2.420 179.972 177.584 -0.054 0.000 1.188 30 A CA 2.046 54.068 52.037 -0.024 0.000 0.631 30 A CB -1.231 17.745 19.000 -0.039 0.000 0.822 30 A HN 0.505 nan 8.150 nan 0.000 0.447 31 V N -0.286 119.563 119.914 -0.107 0.000 2.407 31 V HA -0.236 3.885 4.120 0.001 0.000 0.248 31 V C 2.585 178.673 176.094 -0.010 0.000 1.055 31 V CA 1.874 64.123 62.300 -0.084 0.000 1.049 31 V CB -0.689 31.028 31.823 -0.177 0.000 0.662 31 V HN 0.400 nan 8.190 nan 0.000 0.455 32 V N 0.928 120.839 119.914 -0.005 0.000 2.282 32 V HA -0.316 3.804 4.120 0.001 0.000 0.249 32 V C 2.830 178.938 176.094 0.023 0.000 1.057 32 V CA 2.751 65.069 62.300 0.030 0.000 1.032 32 V CB -1.377 30.471 31.823 0.042 0.000 0.645 32 V HN 0.842 nan 8.190 nan 0.000 0.447 33 T N -1.479 113.084 114.554 0.015 0.000 2.867 33 T HA -0.125 4.225 4.350 0.001 0.000 0.268 33 T C 1.832 176.518 174.700 -0.023 0.000 1.057 33 T CA 1.416 63.518 62.100 0.003 0.000 1.136 33 T CB -0.323 68.575 68.868 0.051 0.000 0.874 33 T HN 0.263 nan 8.240 nan 0.000 0.466 34 I N 1.852 122.405 120.570 -0.028 0.000 2.202 34 I HA -0.068 4.103 4.170 0.001 0.000 0.242 34 I C 2.646 178.758 176.117 -0.008 0.000 1.091 34 I CA 1.439 62.689 61.300 -0.082 0.000 1.368 34 I CB -1.260 36.631 38.000 -0.182 0.000 1.058 34 I HN 0.429 nan 8.210 nan 0.000 0.410 35 E N 0.903 121.182 120.200 0.132 0.000 2.085 35 E HA -0.183 4.167 4.350 0.001 0.000 0.194 35 E C 2.293 178.944 176.600 0.085 0.000 0.994 35 E CA 1.344 57.880 56.400 0.228 0.000 0.801 35 E CB -0.388 29.417 29.700 0.176 0.000 0.743 35 E HN 0.589 nan 8.360 nan 0.000 0.453 36 G N 1.252 110.045 108.800 -0.012 0.000 2.433 36 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 36 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 36 G C 1.592 176.384 174.900 -0.179 0.000 1.186 36 G CA 0.615 45.633 45.100 -0.138 0.000 0.779 36 G HN 0.159 nan 8.290 nan 0.000 0.543 37 I N 0.996 121.481 120.570 -0.142 0.000 2.226 37 I HA -0.099 4.072 4.170 0.001 0.000 0.245 37 I C 2.400 178.472 176.117 -0.074 0.000 1.100 37 I CA 0.662 61.884 61.300 -0.130 0.000 1.374 37 I CB -0.081 37.865 38.000 -0.089 0.000 1.057 37 I HN 0.054 nan 8.210 nan 0.000 0.413 38 I N 0.319 120.873 120.570 -0.027 0.000 2.226 38 I HA -0.241 3.929 4.170 0.001 0.000 0.245 38 I C 2.404 178.548 176.117 0.045 0.000 1.100 38 I CA 1.228 62.545 61.300 0.028 0.000 1.374 38 I CB -1.593 36.470 38.000 0.105 0.000 1.057 38 I HN 0.249 nan 8.210 nan 0.000 0.413 39 K N 1.483 121.908 120.400 0.041 0.000 2.063 39 K HA -0.105 4.216 4.320 0.001 0.000 0.208 39 K C 2.097 178.705 176.600 0.013 0.000 1.048 39 K CA 1.432 57.742 56.287 0.037 0.000 0.928 39 K CB -0.526 31.997 32.500 0.038 0.000 0.713 39 K HN 0.289 nan 8.250 nan 0.000 0.442 40 I N 0.568 121.110 120.570 -0.046 0.000 2.252 40 I HA -0.257 3.913 4.170 0.001 0.000 0.245 40 I C 2.479 178.590 176.117 -0.010 0.000 1.102 40 I CA 1.007 62.276 61.300 -0.052 0.000 1.385 40 I CB -0.084 37.806 38.000 -0.185 0.000 1.064 40 I HN 0.075 nan 8.210 nan 0.000 0.414 41 R N 0.073 120.563 120.500 -0.017 0.000 2.093 41 R HA -0.046 4.294 4.340 0.001 0.000 0.224 41 R C 2.213 178.523 176.300 0.017 0.000 1.101 41 R CA 1.955 58.054 56.100 -0.002 0.000 0.979 41 R CB -0.644 29.650 30.300 -0.011 0.000 0.877 41 R HN 0.462 nan 8.270 nan 0.000 0.441 42 T N -4.768 109.803 114.554 0.027 0.000 2.971 42 T HA 0.230 4.580 4.350 0.001 0.000 0.252 42 T C 1.331 176.058 174.700 0.044 0.000 1.022 42 T CA 0.827 62.951 62.100 0.039 0.000 0.980 42 T CB 0.931 69.832 68.868 0.054 0.000 1.044 42 T HN 0.331 nan 8.240 nan 0.000 0.501 43 G N 1.425 110.252 108.800 0.046 0.000 2.217 43 G HA2 -0.214 3.746 3.960 0.001 0.000 0.246 43 G HA3 -0.214 3.746 3.960 0.001 0.000 0.246 43 G C -0.178 174.753 174.900 0.052 0.000 0.990 43 G CA -0.089 45.040 45.100 0.049 0.000 0.627 43 G HN 0.696 nan 8.290 nan 0.000 0.522 44 N N -0.058 118.678 118.700 0.061 0.000 2.399 44 N HA 0.625 5.365 4.740 0.001 0.000 0.295 44 N C -0.727 174.826 175.510 0.072 0.000 1.048 44 N CA -0.686 52.401 53.050 0.062 0.000 0.886 44 N CB 2.153 40.682 38.487 0.071 0.000 1.185 44 N HN 0.200 nan 8.380 nan 0.000 0.487 45 L N 2.820 124.072 121.223 0.048 0.000 2.257 45 L HA 0.438 4.778 4.340 0.001 0.000 0.290 45 L C -0.893 175.972 176.870 -0.008 0.000 1.044 45 L CA -0.197 54.668 54.840 0.041 0.000 0.810 45 L CB 0.015 42.097 42.059 0.038 0.000 1.193 45 L HN 0.556 nan 8.230 nan 0.000 0.425 46 N N 3.672 122.355 118.700 -0.028 0.000 2.381 46 N HA 0.425 5.166 4.740 0.001 0.000 0.294 46 N C -1.215 174.096 175.510 -0.331 0.000 1.216 46 N CA -0.713 52.206 53.050 -0.220 0.000 0.803 46 N CB 1.618 39.963 38.487 -0.236 0.000 1.372 46 N HN 0.585 nan 8.380 nan 0.000 0.500 47 Q N 0.668 120.242 119.800 -0.377 0.000 2.256 47 Q HA 0.424 4.764 4.340 0.001 0.000 0.257 47 Q C -1.003 174.705 176.000 -0.487 0.000 0.936 47 Q CA -0.393 55.234 55.803 -0.295 0.000 0.903 47 Q CB 1.435 30.095 28.738 -0.130 0.000 1.263 47 Q HN 0.514 nan 8.270 nan 0.000 0.440 48 Y N -0.469 119.863 120.300 0.055 0.000 2.621 48 Y HA 0.277 4.827 4.550 0.001 0.000 0.334 48 Y C 0.348 176.213 175.900 -0.058 0.000 1.074 48 Y CA -0.997 57.122 58.100 0.032 0.000 1.149 48 Y CB 1.872 40.319 38.460 -0.021 0.000 1.302 48 Y HN 0.441 nan 8.280 nan 0.000 0.501 49 S N 0.856 116.625 115.700 0.115 0.000 2.400 49 S HA 0.118 4.588 4.470 0.001 0.000 0.295 49 S C 0.395 174.849 174.600 -0.243 0.000 1.113 49 S CA -0.558 57.602 58.200 -0.066 0.000 1.064 49 S CB 0.121 63.275 63.200 -0.078 0.000 0.990 49 S HN 0.672 nan 8.310 nan 0.000 0.502 50 E N 3.225 123.196 120.200 -0.382 0.000 2.150 50 E HA -0.139 4.211 4.350 0.001 0.000 0.193 50 E C 1.875 178.231 176.600 -0.407 0.000 0.985 50 E CA 0.868 56.910 56.400 -0.596 0.000 0.814 50 E CB -0.121 28.821 29.700 -1.263 0.000 0.752 50 E HN 0.693 nan 8.360 nan 0.000 0.466 51 Q N 1.101 120.758 119.800 -0.238 0.000 2.096 51 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 51 Q C 2.001 177.711 176.000 -0.483 0.000 0.982 51 Q CA 1.984 57.679 55.803 -0.180 0.000 0.850 51 Q CB -0.109 28.613 28.738 -0.027 0.000 0.901 51 Q HN 0.441 nan 8.270 nan 0.000 0.422 52 E N -0.710 118.972 120.200 -0.864 0.000 2.106 52 E HA -0.167 4.184 4.350 0.001 0.000 0.192 52 E C 1.840 178.224 176.600 -0.360 0.000 0.984 52 E CA 1.004 56.826 56.400 -0.964 0.000 0.806 52 E CB -0.135 29.040 29.700 -0.875 0.000 0.750 52 E HN 0.461 nan 8.360 nan 0.000 0.458 53 L N 0.411 121.457 121.223 -0.296 0.000 2.017 53 L HA -0.179 4.161 4.340 0.001 0.000 0.208 53 L C 2.678 179.522 176.870 -0.044 0.000 1.073 53 L CA 0.612 55.354 54.840 -0.162 0.000 0.745 53 L CB -0.563 41.339 42.059 -0.262 0.000 0.894 53 L HN 0.289 nan 8.230 nan 0.000 0.432 54 L N 0.222 121.336 121.223 -0.182 0.000 2.013 54 L HA -0.275 4.065 4.340 0.001 0.000 0.212 54 L C 2.016 178.953 176.870 0.112 0.000 1.073 54 L CA 2.050 56.892 54.840 0.003 0.000 0.753 54 L CB -0.704 41.316 42.059 -0.064 0.000 0.890 54 L HN 0.237 nan 8.230 nan 0.000 0.432 55 D N -1.628 118.785 120.400 0.022 0.000 2.194 55 D HA -0.072 4.568 4.640 0.001 0.000 0.204 55 D C 2.074 178.411 176.300 0.062 0.000 0.964 55 D CA 1.483 55.517 54.000 0.057 0.000 0.846 55 D CB -0.147 40.692 40.800 0.065 0.000 0.962 55 D HN 0.456 nan 8.370 nan 0.000 0.490 56 c N 0.081 118.701 118.600 0.034 0.000 2.820 56 c HA 0.100 4.671 4.570 0.001 0.000 0.323 56 c C 0.905 175.003 174.090 0.013 0.000 1.279 56 c CA -0.760 55.580 56.329 0.018 0.000 1.790 56 c CB 0.054 42.563 42.510 -0.001 0.000 2.328 56 c HN 0.136 nan 8.230 nan 0.000 0.579 57 D N 1.466 121.902 120.400 0.061 0.000 2.416 57 D HA 0.069 4.709 4.640 0.001 0.000 0.240 57 D C 1.324 177.598 176.300 -0.042 0.000 1.250 57 D CA 0.189 54.204 54.000 0.024 0.000 0.967 57 D CB 0.309 41.168 40.800 0.098 0.000 1.059 57 D HN 0.192 nan 8.370 nan 0.000 0.512 58 R N 2.894 123.364 120.500 -0.050 0.000 2.299 58 R HA 0.081 4.421 4.340 0.001 0.000 0.197 58 R C 1.591 177.823 176.300 -0.113 0.000 0.971 58 R CA 0.088 56.155 56.100 -0.055 0.000 1.030 58 R CB 0.013 30.306 30.300 -0.011 0.000 0.932 58 R HN 0.428 nan 8.270 nan 0.000 0.477 59 R N 0.180 120.583 120.500 -0.162 0.000 2.189 59 R HA 0.037 4.377 4.340 0.001 0.000 0.223 59 R C 0.503 176.533 176.300 -0.450 0.000 1.092 59 R CA 0.612 56.574 56.100 -0.229 0.000 0.989 59 R CB 0.237 30.396 30.300 -0.234 0.000 0.876 59 R HN -0.012 nan 8.270 nan 0.000 0.457 60 S N -1.567 113.759 115.700 -0.624 0.000 2.745 60 S HA 0.269 4.739 4.470 0.001 0.000 0.292 60 S C -0.337 173.658 174.600 -1.008 0.000 1.127 60 S CA -0.607 56.883 58.200 -1.184 0.000 1.007 60 S CB 0.624 62.793 63.200 -1.720 0.000 1.165 60 S HN 0.170 nan 8.310 nan 0.000 0.544 61 Y N 0.754 120.814 120.300 -0.400 0.000 2.736 61 Y HA 0.431 4.981 4.550 0.000 0.000 0.293 61 Y C 1.375 177.287 175.900 0.021 0.000 1.062 61 Y CA -0.138 57.877 58.100 -0.143 0.000 1.247 61 Y CB -0.223 38.152 38.460 -0.142 0.000 1.200 61 Y HN 0.987 nan 8.280 nan 0.000 0.552 62 G N 0.340 109.278 108.800 0.230 0.000 2.583 62 G HA2 -0.367 3.594 3.960 0.001 0.000 0.292 62 G HA3 -0.367 3.594 3.960 0.001 0.000 0.292 62 G C 0.845 175.998 174.900 0.422 0.000 1.203 62 G CA 0.238 45.548 45.100 0.351 0.000 0.987 62 G HN 0.389 nan 8.290 nan 0.000 0.554 63 c N 1.636 120.399 118.600 0.272 0.000 2.546 63 c HA 0.244 4.815 4.570 0.001 0.000 0.275 63 c C 1.906 176.126 174.090 0.216 0.000 1.393 63 c CA 0.649 57.122 56.329 0.240 0.000 1.703 63 c CB -1.603 40.998 42.510 0.152 0.000 1.710 63 c HN 0.541 nan 8.230 nan 0.000 0.581 64 N N 0.621 119.455 118.700 0.222 0.000 2.214 64 N HA 0.264 5.004 4.740 0.001 0.000 0.214 64 N C 0.695 176.302 175.510 0.162 0.000 1.132 64 N CA 0.710 53.851 53.050 0.152 0.000 0.856 64 N CB 0.771 39.311 38.487 0.090 0.000 1.020 64 N HN 0.629 nan 8.380 nan 0.000 0.509 65 G N -0.852 108.081 108.800 0.222 0.000 2.479 65 G HA2 0.253 4.214 3.960 0.001 0.000 0.686 65 G HA3 0.253 4.214 3.960 0.001 0.000 0.686 65 G C -0.493 174.096 174.900 -0.519 0.000 1.295 65 G CA -0.613 44.528 45.100 0.069 0.000 0.922 65 G HN 0.458 nan 8.290 nan 0.000 0.582 66 G N -1.918 106.199 108.800 -1.138 0.000 2.341 66 G HA2 0.680 4.641 3.960 0.001 0.000 0.299 66 G HA3 0.680 4.641 3.960 0.001 0.000 0.299 66 G C -1.952 172.008 174.900 -1.566 0.000 1.274 66 G CA -0.298 43.530 45.100 -2.119 0.000 0.853 66 G HN 1.346 nan 8.290 nan 0.000 0.493 67 Y N 0.239 119.914 120.300 -1.041 0.000 2.326 67 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 67 Y C -1.676 173.816 175.900 -0.680 0.000 0.962 67 Y CA -1.954 55.609 58.100 -0.895 0.000 1.167 67 Y CB 2.616 40.055 38.460 -1.702 0.000 1.148 67 Y HN 0.286 nan 8.280 nan 0.000 0.463 68 P HA -0.195 nan 4.420 nan 0.000 0.216 68 P C 1.400 178.554 177.300 -0.244 0.000 1.150 68 P CA 1.825 64.888 63.100 -0.063 0.000 0.837 68 P CB 0.043 31.798 31.700 0.091 0.000 0.786 69 W N -1.056 120.033 121.300 -0.352 0.000 2.436 69 W HA 0.101 4.762 4.660 0.001 0.000 0.284 69 W C 1.860 178.178 176.519 -0.334 0.000 1.225 69 W CA 0.762 57.706 57.345 -0.667 0.000 1.271 69 W CB -1.911 26.602 29.460 -1.580 0.000 1.114 69 W HN -0.044 nan 8.180 nan 0.000 0.559 70 S N 1.786 116.934 115.700 -0.921 0.000 2.356 70 S HA -0.122 4.349 4.470 0.001 0.000 0.223 70 S C 2.264 176.723 174.600 -0.235 0.000 1.032 70 S CA 2.428 60.279 58.200 -0.581 0.000 1.005 70 S CB -0.672 62.031 63.200 -0.828 0.000 0.867 70 S HN 0.276 nan 8.310 nan 0.000 0.449 71 A N 1.490 124.211 122.820 -0.165 0.000 1.883 71 A HA 0.004 4.324 4.320 0.001 0.000 0.217 71 A C 2.240 179.795 177.584 -0.048 0.000 1.186 71 A CA 1.574 53.611 52.037 0.001 0.000 0.624 71 A CB -0.903 18.184 19.000 0.144 0.000 0.822 71 A HN 0.582 nan 8.150 nan 0.000 0.444 72 L N -0.635 120.549 121.223 -0.066 0.000 2.083 72 L HA -0.237 4.103 4.340 0.001 0.000 0.209 72 L C 2.918 179.754 176.870 -0.057 0.000 1.083 72 L CA 1.206 56.011 54.840 -0.058 0.000 0.752 72 L CB -0.586 41.453 42.059 -0.034 0.000 0.899 72 L HN 0.452 nan 8.230 nan 0.000 0.433 73 Q N -0.328 119.447 119.800 -0.042 0.000 2.096 73 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 73 Q C 2.295 178.277 176.000 -0.030 0.000 0.982 73 Q CA 1.486 57.273 55.803 -0.028 0.000 0.850 73 Q CB -0.496 28.248 28.738 0.010 0.000 0.901 73 Q HN 0.383 nan 8.270 nan 0.000 0.422 74 L N 0.295 121.512 121.223 -0.010 0.000 2.046 74 L HA -0.125 4.215 4.340 0.001 0.000 0.208 74 L C 2.189 179.054 176.870 -0.008 0.000 1.077 74 L CA 1.296 56.170 54.840 0.057 0.000 0.747 74 L CB -0.410 41.672 42.059 0.038 0.000 0.896 74 L HN -0.060 nan 8.230 nan 0.000 0.432 75 V N -0.301 119.559 119.914 -0.091 0.000 2.667 75 V HA -0.163 3.957 4.120 0.001 0.000 0.252 75 V C 2.656 178.636 176.094 -0.191 0.000 1.065 75 V CA 1.260 63.454 62.300 -0.177 0.000 1.083 75 V CB -1.060 30.652 31.823 -0.184 0.000 0.692 75 V HN 0.574 nan 8.190 nan 0.000 0.468 76 A N -0.438 122.296 122.820 -0.144 0.000 1.897 76 A HA -0.210 4.111 4.320 0.001 0.000 0.215 76 A C 2.167 179.634 177.584 -0.196 0.000 1.181 76 A CA 1.806 53.754 52.037 -0.149 0.000 0.620 76 A CB -0.370 18.564 19.000 -0.110 0.000 0.821 76 A HN 0.493 nan 8.150 nan 0.000 0.443 77 Q N -1.814 117.849 119.800 -0.229 0.000 2.096 77 Q HA -0.037 4.303 4.340 0.001 0.000 0.197 77 Q C 1.345 176.984 176.000 -0.602 0.000 0.964 77 Q CA 1.893 57.440 55.803 -0.427 0.000 0.838 77 Q CB -0.244 28.192 28.738 -0.502 0.000 0.906 77 Q HN 0.737 nan 8.270 nan 0.000 0.444 78 Y N -2.073 118.079 120.300 -0.247 0.000 2.624 78 Y HA 0.558 5.108 4.550 0.000 0.000 0.260 78 Y C 1.144 176.542 175.900 -0.836 0.000 1.090 78 Y CA 0.506 58.365 58.100 -0.402 0.000 1.347 78 Y CB 0.258 38.528 38.460 -0.317 0.000 1.349 78 Y HN 0.136 nan 8.280 nan 0.000 0.502 79 G N 0.081 108.413 108.800 -0.779 0.000 2.325 79 G HA2 0.213 4.173 3.960 0.001 0.000 0.285 79 G HA3 0.213 4.173 3.960 0.001 0.000 0.285 79 G C -2.015 172.438 174.900 -0.746 0.000 1.303 79 G CA -0.444 44.171 45.100 -0.808 0.000 0.970 79 G HN 0.241 nan 8.290 nan 0.000 0.490 80 I N -0.628 119.698 120.570 -0.406 0.000 2.913 80 I HA 0.616 4.787 4.170 0.001 0.000 0.302 80 I C -0.693 175.409 176.117 -0.024 0.000 1.246 80 I CA -1.040 60.180 61.300 -0.134 0.000 1.010 80 I CB 2.193 40.070 38.000 -0.205 0.000 1.259 80 I HN 0.762 nan 8.210 nan 0.000 0.434 81 H N 3.949 123.132 119.070 0.188 0.000 2.496 81 H HA 0.411 4.967 4.556 0.000 0.000 0.342 81 H C -1.135 174.313 175.328 0.200 0.000 1.170 81 H CA 0.066 56.203 56.048 0.149 0.000 1.274 81 H CB 0.862 30.764 29.762 0.234 0.000 1.538 81 H HN 0.298 nan 8.280 nan 0.000 0.542 82 Y N 0.585 121.104 120.300 0.365 0.000 2.550 82 Y HA -0.078 4.472 4.550 0.001 0.000 0.343 82 Y C 2.073 178.040 175.900 0.113 0.000 1.245 82 Y CA 0.186 58.364 58.100 0.130 0.000 1.462 82 Y CB 0.342 38.828 38.460 0.043 0.000 1.340 82 Y HN 0.615 nan 8.280 nan 0.000 0.604 83 R N 1.603 122.216 120.500 0.189 0.000 2.081 83 R HA -0.189 4.151 4.340 0.001 0.000 0.235 83 R C 1.664 178.038 176.300 0.124 0.000 1.131 83 R CA 1.874 58.041 56.100 0.111 0.000 0.960 83 R CB -0.260 30.053 30.300 0.022 0.000 0.856 83 R HN 0.960 nan 8.270 nan 0.000 0.436 84 N N -1.421 117.339 118.700 0.099 0.000 2.331 84 N HA -0.099 4.641 4.740 0.001 0.000 0.180 84 N C 0.934 176.498 175.510 0.089 0.000 1.019 84 N CA 1.351 54.440 53.050 0.065 0.000 0.881 84 N CB -0.145 38.347 38.487 0.008 0.000 0.972 84 N HN 0.072 nan 8.380 nan 0.000 0.435 85 T N -0.567 114.080 114.554 0.155 0.000 2.857 85 T HA -0.119 4.232 4.350 0.001 0.000 0.266 85 T C 0.207 174.951 174.700 0.072 0.000 1.048 85 T CA 0.855 63.025 62.100 0.117 0.000 1.139 85 T CB -0.208 68.777 68.868 0.195 0.000 0.874 85 T HN 0.382 nan 8.240 nan 0.000 0.455 86 Y N 2.882 123.186 120.300 0.007 0.000 2.584 86 Y HA 0.269 4.819 4.550 0.001 0.000 0.358 86 Y C -2.691 173.212 175.900 0.006 0.000 1.028 86 Y CA -2.959 55.120 58.100 -0.034 0.000 1.148 86 Y CB 1.354 39.784 38.460 -0.051 0.000 1.126 86 Y HN 0.066 nan 8.280 nan 0.000 0.658 87 P HA -0.042 nan 4.420 nan 0.000 0.274 87 P C -1.026 176.388 177.300 0.190 0.000 1.246 87 P CA -0.022 63.178 63.100 0.166 0.000 0.795 87 P CB 1.306 33.069 31.700 0.106 0.000 1.006 88 Y N 1.082 121.407 120.300 0.042 0.000 2.377 88 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 88 Y C 1.299 177.237 175.900 0.063 0.000 1.108 88 Y CA 0.580 58.705 58.100 0.041 0.000 1.308 88 Y CB 0.537 39.042 38.460 0.074 0.000 1.216 88 Y HN 0.432 nan 8.280 nan 0.000 0.518 89 E N 2.930 122.852 120.200 -0.463 0.000 2.514 89 E HA 0.195 4.546 4.350 0.001 0.000 0.215 89 E C 1.091 177.352 176.600 -0.565 0.000 0.946 89 E CA 0.381 56.558 56.400 -0.371 0.000 1.038 89 E CB 0.657 30.254 29.700 -0.172 0.000 1.069 89 E HN 1.013 nan 8.360 nan 0.000 0.503 90 G N 1.911 110.018 108.800 -1.156 0.000 2.176 90 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 90 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 90 G C -0.175 174.582 174.900 -0.239 0.000 1.024 90 G CA 0.567 45.210 45.100 -0.763 0.000 0.755 90 G HN 0.248 nan 8.290 nan 0.000 0.507 91 V N -0.768 119.030 119.914 -0.195 0.000 3.000 91 V HA 0.574 4.694 4.120 0.001 0.000 0.300 91 V C -0.142 175.945 176.094 -0.011 0.000 1.251 91 V CA -0.502 61.767 62.300 -0.053 0.000 0.972 91 V CB 2.028 33.824 31.823 -0.045 0.000 1.065 91 V HN 0.513 nan 8.190 nan 0.000 0.431 92 Q N 5.238 125.065 119.800 0.045 0.000 2.288 92 Q HA 0.522 4.862 4.340 0.001 0.000 0.258 92 Q C -0.278 175.768 176.000 0.078 0.000 0.957 92 Q CA -0.146 55.701 55.803 0.074 0.000 0.919 92 Q CB 0.814 29.616 28.738 0.108 0.000 1.185 92 Q HN 0.696 nan 8.270 nan 0.000 0.408 93 R N 1.850 122.401 120.500 0.085 0.000 3.084 93 R HA 0.335 4.675 4.340 0.001 0.000 0.234 93 R C -0.914 175.485 176.300 0.165 0.000 1.433 93 R CA -0.891 55.289 56.100 0.133 0.000 1.053 93 R CB 0.462 30.826 30.300 0.108 0.000 1.449 93 R HN 0.579 nan 8.270 nan 0.000 0.505 94 Y N -1.144 119.185 120.300 0.049 0.000 2.357 94 Y HA 0.241 4.791 4.550 0.000 0.000 0.340 94 Y C 0.319 176.271 175.900 0.087 0.000 1.260 94 Y CA -1.964 56.166 58.100 0.050 0.000 1.425 94 Y CB 0.125 38.599 38.460 0.023 0.000 1.326 94 Y HN 0.411 nan 8.280 nan 0.000 0.580 95 c N 4.112 122.756 118.600 0.073 0.000 2.624 95 c HA 0.353 4.923 4.570 0.001 0.000 0.397 95 c C 0.949 175.007 174.090 -0.054 0.000 1.331 95 c CA -0.560 55.795 56.329 0.044 0.000 1.716 95 c CB -1.422 41.132 42.510 0.074 0.000 2.452 95 c HN 0.977 nan 8.230 nan 0.000 0.586 96 R N 3.693 124.133 120.500 -0.101 0.000 2.552 96 R HA 0.102 4.442 4.340 0.001 0.000 0.314 96 R C 1.874 178.052 176.300 -0.204 0.000 1.041 96 R CA -0.106 55.797 56.100 -0.329 0.000 1.076 96 R CB 0.293 30.145 30.300 -0.748 0.000 1.290 96 R HN 0.754 nan 8.270 nan 0.000 0.563 97 S N 0.911 116.654 115.700 0.071 0.000 2.359 97 S HA -0.129 4.341 4.470 0.001 0.000 0.224 97 S C 1.818 176.418 174.600 -0.000 0.000 1.035 97 S CA 1.054 59.353 58.200 0.165 0.000 1.018 97 S CB -0.020 63.377 63.200 0.329 0.000 0.876 97 S HN 0.353 nan 8.310 nan 0.000 0.448 98 R N 0.978 121.460 120.500 -0.030 0.000 2.066 98 R HA -0.099 4.241 4.340 0.001 0.000 0.232 98 R C 2.513 178.771 176.300 -0.070 0.000 1.131 98 R CA 1.486 57.555 56.100 -0.052 0.000 0.955 98 R CB -0.478 29.812 30.300 -0.016 0.000 0.851 98 R HN 0.657 nan 8.270 nan 0.000 0.432 99 E N 1.195 121.346 120.200 -0.082 0.000 2.219 99 E HA -0.217 4.134 4.350 0.001 0.000 0.198 99 E C 0.854 177.359 176.600 -0.158 0.000 0.998 99 E CA 1.569 57.907 56.400 -0.103 0.000 0.818 99 E CB 0.061 29.699 29.700 -0.103 0.000 0.741 99 E HN 0.203 nan 8.360 nan 0.000 0.477 100 K N 0.223 120.480 120.400 -0.239 0.000 2.387 100 K HA 0.228 4.549 4.320 0.001 0.000 0.198 100 K C 0.310 176.842 176.600 -0.114 0.000 1.022 100 K CA 0.200 56.306 56.287 -0.301 0.000 1.128 100 K CB 1.067 33.168 32.500 -0.664 0.000 0.853 100 K HN 0.321 nan 8.250 nan 0.000 0.523 101 G N 2.644 111.428 108.800 -0.026 0.000 2.685 101 G HA2 -0.181 3.780 3.960 0.001 0.000 0.387 101 G HA3 -0.181 3.780 3.960 0.001 0.000 0.387 101 G C -2.812 172.117 174.900 0.048 0.000 1.324 101 G CA -1.143 43.972 45.100 0.024 0.000 0.878 101 G HN -0.004 nan 8.290 nan 0.000 0.527 102 P HA 0.233 nan 4.420 nan 0.000 0.267 102 P C -0.176 176.970 177.300 -0.256 0.000 1.200 102 P CA 0.194 63.209 63.100 -0.142 0.000 0.772 102 P CB 0.183 31.857 31.700 -0.044 0.000 0.855 103 Y N 0.361 120.496 120.300 -0.275 0.000 2.578 103 Y HA 0.080 4.630 4.550 0.001 0.000 0.339 103 Y C 1.987 177.683 175.900 -0.341 0.000 1.231 103 Y CA -0.162 57.634 58.100 -0.507 0.000 1.461 103 Y CB 0.189 38.455 38.460 -0.324 0.000 1.323 103 Y HN 0.447 nan 8.280 nan 0.000 0.590 104 A N 2.392 125.067 122.820 -0.243 0.000 2.030 104 A HA 0.502 4.822 4.320 0.001 0.000 0.215 104 A C 0.775 178.240 177.584 -0.198 0.000 1.164 104 A CA 1.036 52.858 52.037 -0.357 0.000 0.697 104 A CB -0.121 18.246 19.000 -1.056 0.000 0.827 104 A HN 0.738 nan 8.150 nan 0.000 0.457 105 A N -1.129 121.571 122.820 -0.201 0.000 2.612 105 A HA 0.681 5.001 4.320 0.001 0.000 0.293 105 A C -0.822 176.604 177.584 -0.263 0.000 1.075 105 A CA -0.543 51.356 52.037 -0.231 0.000 0.680 105 A CB 1.070 19.848 19.000 -0.371 0.000 1.279 105 A HN 0.157 nan 8.150 nan 0.000 0.411 106 K N 0.542 120.809 120.400 -0.220 0.000 2.525 106 K HA 0.645 4.965 4.320 0.001 0.000 0.254 106 K C -0.489 176.006 176.600 -0.176 0.000 0.934 106 K CA -0.092 56.065 56.287 -0.216 0.000 0.802 106 K CB 2.019 34.414 32.500 -0.173 0.000 1.295 106 K HN 1.031 nan 8.250 nan 0.000 0.433 107 T N -1.112 113.338 114.554 -0.173 0.000 2.910 107 T HA 0.342 4.693 4.350 0.001 0.000 0.279 107 T C 0.316 174.953 174.700 -0.106 0.000 0.989 107 T CA -0.588 61.436 62.100 -0.127 0.000 0.968 107 T CB 1.016 69.813 68.868 -0.119 0.000 1.135 107 T HN 0.473 nan 8.240 nan 0.000 0.562 108 D N -0.458 119.895 120.400 -0.078 0.000 2.389 108 D HA 0.326 4.966 4.640 0.001 0.000 0.206 108 D C 0.952 177.213 176.300 -0.064 0.000 1.055 108 D CA 0.395 54.354 54.000 -0.068 0.000 0.856 108 D CB 0.691 41.463 40.800 -0.048 0.000 0.957 108 D HN 0.863 nan 8.370 nan 0.000 0.509 109 G N -0.360 108.403 108.800 -0.061 0.000 2.430 109 G HA2 0.440 4.400 3.960 0.001 0.000 0.300 109 G HA3 0.440 4.400 3.960 0.001 0.000 0.300 109 G C -1.900 172.965 174.900 -0.059 0.000 1.330 109 G CA -0.538 44.528 45.100 -0.057 0.000 0.813 109 G HN -0.066 nan 8.290 nan 0.000 0.487 110 V N -0.046 119.831 119.914 -0.061 0.000 2.760 110 V HA 0.731 4.851 4.120 0.001 0.000 0.309 110 V C -0.341 175.685 176.094 -0.113 0.000 1.077 110 V CA -0.948 61.316 62.300 -0.061 0.000 0.910 110 V CB 1.833 33.663 31.823 0.011 0.000 1.008 110 V HN 0.817 nan 8.190 nan 0.000 0.424 111 R N 1.897 122.199 120.500 -0.330 0.000 2.740 111 R HA 0.581 4.921 4.340 0.001 0.000 0.282 111 R C -0.895 175.158 176.300 -0.411 0.000 0.969 111 R CA -0.819 55.031 56.100 -0.416 0.000 0.918 111 R CB 2.716 32.669 30.300 -0.579 0.000 1.175 111 R HN 0.797 nan 8.270 nan 0.000 0.464 112 Q N 1.799 121.403 119.800 -0.327 0.000 2.256 112 Q HA 0.254 4.594 4.340 0.001 0.000 0.254 112 Q C -0.709 175.104 176.000 -0.313 0.000 0.916 112 Q CA -0.530 54.915 55.803 -0.596 0.000 0.932 112 Q CB 1.416 29.811 28.738 -0.571 0.000 1.207 112 Q HN 0.351 nan 8.270 nan 0.000 0.426 113 V N 4.251 124.010 119.914 -0.259 0.000 2.637 113 V HA -0.022 4.098 4.120 0.001 0.000 0.296 113 V C 0.352 176.353 176.094 -0.155 0.000 1.046 113 V CA -0.170 62.090 62.300 -0.067 0.000 1.066 113 V CB 1.137 32.952 31.823 -0.014 0.000 0.968 113 V HN 0.839 nan 8.190 nan 0.000 0.483 114 Q N 6.518 126.263 119.800 -0.091 0.000 2.263 114 Q HA 0.061 4.402 4.340 0.001 0.000 0.289 114 Q C -2.171 173.745 176.000 -0.140 0.000 1.061 114 Q CA -1.053 54.687 55.803 -0.104 0.000 0.927 114 Q CB 0.740 29.442 28.738 -0.061 0.000 1.154 114 Q HN 0.520 nan 8.270 nan 0.000 0.378 115 P HA -0.035 nan 4.420 nan 0.000 0.274 115 P C -1.147 176.043 177.300 -0.183 0.000 1.231 115 P CA 0.040 62.929 63.100 -0.351 0.000 0.790 115 P CB 0.287 31.619 31.700 -0.612 0.000 0.951 116 Y N -1.735 118.610 120.300 0.075 0.000 3.389 116 Y HA -0.202 4.349 4.550 0.001 0.000 0.213 116 Y C 0.365 176.262 175.900 -0.004 0.000 1.272 116 Y CA 0.471 58.623 58.100 0.088 0.000 1.444 116 Y CB -2.795 35.648 38.460 -0.028 0.000 1.445 116 Y HN 0.450 nan 8.280 nan 0.000 0.583 117 N N 0.317 119.000 118.700 -0.028 0.000 2.629 117 N HA 0.168 4.908 4.740 0.001 0.000 0.277 117 N C 0.687 175.943 175.510 -0.424 0.000 1.188 117 N CA -0.053 52.906 53.050 -0.152 0.000 0.835 117 N CB 1.161 39.595 38.487 -0.088 0.000 1.420 117 N HN 0.477 nan 8.380 nan 0.000 0.542 118 Q N 2.612 122.089 119.800 -0.538 0.000 2.061 118 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 118 Q C 1.481 177.240 176.000 -0.402 0.000 0.984 118 Q CA 2.428 57.796 55.803 -0.725 0.000 0.846 118 Q CB -0.255 28.260 28.738 -0.372 0.000 0.902 118 Q HN 0.757 nan 8.270 nan 0.000 0.421 119 G N 0.214 108.861 108.800 -0.256 0.000 2.440 119 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 119 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 119 G C 1.458 176.275 174.900 -0.140 0.000 1.154 119 G CA 0.992 45.980 45.100 -0.187 0.000 0.767 119 G HN 0.525 nan 8.290 nan 0.000 0.552 120 A N 0.399 123.139 122.820 -0.134 0.000 1.877 120 A HA 0.040 4.361 4.320 0.001 0.000 0.216 120 A C 2.376 179.934 177.584 -0.044 0.000 1.186 120 A CA 1.738 53.742 52.037 -0.056 0.000 0.620 120 A CB -0.490 18.468 19.000 -0.070 0.000 0.822 120 A HN 0.462 nan 8.150 nan 0.000 0.443 121 L N -0.202 120.932 121.223 -0.148 0.000 2.046 121 L HA -0.091 4.249 4.340 0.001 0.000 0.208 121 L C 2.284 179.102 176.870 -0.086 0.000 1.077 121 L CA 1.596 56.368 54.840 -0.114 0.000 0.747 121 L CB -0.418 41.537 42.059 -0.174 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.432 122 L N -1.973 119.150 121.223 -0.167 0.000 2.046 122 L HA -0.248 4.092 4.340 0.001 0.000 0.208 122 L C 2.509 179.342 176.870 -0.062 0.000 1.077 122 L CA 1.409 56.089 54.840 -0.267 0.000 0.747 122 L CB -0.946 40.782 42.059 -0.551 0.000 0.896 122 L HN 0.319 nan 8.230 nan 0.000 0.432 123 Y N 0.811 121.025 120.300 -0.145 0.000 2.128 123 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 123 Y C 2.850 178.723 175.900 -0.046 0.000 1.154 123 Y CA 1.565 59.621 58.100 -0.073 0.000 1.149 123 Y CB -0.457 37.953 38.460 -0.084 0.000 0.976 123 Y HN 0.056 nan 8.280 nan 0.000 0.505 124 S N 0.350 115.951 115.700 -0.164 0.000 2.359 124 S HA -0.205 4.265 4.470 0.001 0.000 0.224 124 S C 2.123 176.617 174.600 -0.177 0.000 1.035 124 S CA 1.782 59.790 58.200 -0.319 0.000 1.018 124 S CB -0.575 62.479 63.200 -0.243 0.000 0.876 124 S HN 0.500 nan 8.310 nan 0.000 0.448 125 I N 1.630 122.213 120.570 0.021 0.000 2.286 125 I HA -0.209 3.961 4.170 0.001 0.000 0.248 125 I C 2.588 178.925 176.117 0.367 0.000 1.115 125 I CA 1.023 62.456 61.300 0.220 0.000 1.392 125 I CB -0.458 37.736 38.000 0.325 0.000 1.065 125 I HN 0.256 nan 8.210 nan 0.000 0.418 126 A N 0.790 123.774 122.820 0.273 0.000 2.019 126 A HA -0.219 4.102 4.320 0.001 0.000 0.219 126 A C 1.946 179.688 177.584 0.263 0.000 1.164 126 A CA 2.179 54.364 52.037 0.246 0.000 0.644 126 A CB -0.746 18.378 19.000 0.207 0.000 0.805 126 A HN 0.472 nan 8.150 nan 0.000 0.449 127 N N -0.961 117.791 118.700 0.085 0.000 2.368 127 N HA 0.086 4.826 4.740 0.001 0.000 0.176 127 N C 0.349 175.850 175.510 -0.014 0.000 1.021 127 N CA 1.018 54.072 53.050 0.008 0.000 0.888 127 N CB 0.172 38.481 38.487 -0.297 0.000 0.995 127 N HN 0.802 nan 8.380 nan 0.000 0.437 128 Q N -1.993 117.745 119.800 -0.105 0.000 2.848 128 Q HA 0.308 4.649 4.340 0.001 0.000 0.288 128 Q C -3.330 172.480 176.000 -0.315 0.000 0.907 128 Q CA -1.549 53.934 55.803 -0.534 0.000 0.792 128 Q CB 1.082 29.576 28.738 -0.407 0.000 1.534 128 Q HN -0.226 nan 8.270 nan 0.000 0.419 129 P HA 0.134 nan 4.420 nan 0.000 0.266 129 P C -0.932 176.366 177.300 -0.003 0.000 1.195 129 P CA -0.012 63.033 63.100 -0.091 0.000 0.768 129 P CB 0.675 32.318 31.700 -0.095 0.000 0.838 130 V N 2.201 122.165 119.914 0.084 0.000 2.680 130 V HA 0.348 4.468 4.120 0.001 0.000 0.309 130 V C 0.251 176.437 176.094 0.153 0.000 1.052 130 V CA -0.648 61.736 62.300 0.141 0.000 0.908 130 V CB 2.028 33.929 31.823 0.129 0.000 1.001 130 V HN 0.465 nan 8.190 nan 0.000 0.431 131 S N 3.160 118.975 115.700 0.192 0.000 2.505 131 S HA 0.566 5.036 4.470 0.001 0.000 0.276 131 S C -0.463 174.254 174.600 0.195 0.000 1.274 131 S CA -0.335 57.975 58.200 0.184 0.000 1.053 131 S CB 0.361 63.696 63.200 0.225 0.000 0.919 131 S HN 1.083 nan 8.310 nan 0.000 0.490 132 V N 3.365 123.362 119.914 0.139 0.000 3.040 132 V HA 0.951 5.071 4.120 0.001 0.000 0.312 132 V C -0.308 175.836 176.094 0.084 0.000 1.115 132 V CA -0.770 61.608 62.300 0.131 0.000 0.998 132 V CB 1.462 33.365 31.823 0.134 0.000 1.042 132 V HN 0.839 nan 8.190 nan 0.000 0.433 133 V N 1.319 121.287 119.914 0.089 0.000 2.960 133 V HA 0.999 5.119 4.120 0.001 0.000 0.315 133 V C -0.712 175.395 176.094 0.021 0.000 1.087 133 V CA -0.656 61.671 62.300 0.046 0.000 0.982 133 V CB 1.303 33.189 31.823 0.104 0.000 1.039 133 V HN 1.873 nan 8.190 nan 0.000 0.437 134 L N -0.535 120.670 121.223 -0.030 0.000 2.720 134 L HA 0.575 4.915 4.340 0.001 0.000 0.261 134 L C -0.617 176.191 176.870 -0.102 0.000 1.046 134 L CA -0.905 53.900 54.840 -0.059 0.000 0.886 134 L CB 1.781 43.789 42.059 -0.084 0.000 1.493 134 L HN 0.881 nan 8.230 nan 0.000 0.407 135 Q N 0.719 120.451 119.800 -0.113 0.000 2.361 135 Q HA 0.624 4.965 4.340 0.001 0.000 0.250 135 Q C 0.016 175.822 176.000 -0.323 0.000 1.023 135 Q CA 0.359 56.090 55.803 -0.120 0.000 0.915 135 Q CB 1.372 30.088 28.738 -0.036 0.000 1.238 135 Q HN 0.956 nan 8.270 nan 0.000 0.451 136 A N 3.513 126.112 122.820 -0.368 0.000 2.390 136 A HA 0.282 4.602 4.320 0.001 0.000 0.232 136 A C 1.543 179.092 177.584 -0.058 0.000 1.233 136 A CA 0.671 52.338 52.037 -0.617 0.000 0.907 136 A CB 0.273 18.926 19.000 -0.578 0.000 0.967 136 A HN 0.787 nan 8.150 nan 0.000 0.512 137 A N 0.282 123.101 122.820 -0.003 0.000 2.015 137 A HA 0.335 4.655 4.320 0.001 0.000 0.219 137 A C 1.566 179.221 177.584 0.118 0.000 1.163 137 A CA 0.949 53.023 52.037 0.061 0.000 0.646 137 A CB -0.872 18.150 19.000 0.037 0.000 0.806 137 A HN 0.726 nan 8.150 nan 0.000 0.448 138 G N -0.994 107.900 108.800 0.157 0.000 2.441 138 G HA2 0.277 4.237 3.960 0.001 0.000 0.243 138 G HA3 0.277 4.237 3.960 0.001 0.000 0.243 138 G C 0.688 175.751 174.900 0.272 0.000 1.281 138 G CA -0.195 45.027 45.100 0.203 0.000 0.854 138 G HN 0.325 nan 8.290 nan 0.000 0.560 139 K N 0.526 121.055 120.400 0.216 0.000 2.147 139 K HA -0.107 4.214 4.320 0.001 0.000 0.205 139 K C 1.537 178.304 176.600 0.277 0.000 1.049 139 K CA 1.402 57.814 56.287 0.209 0.000 0.936 139 K CB 0.025 32.611 32.500 0.145 0.000 0.722 139 K HN 0.598 nan 8.250 nan 0.000 0.446 140 D N -0.180 120.420 120.400 0.333 0.000 2.117 140 D HA -0.171 4.469 4.640 0.001 0.000 0.198 140 D C 1.719 178.342 176.300 0.539 0.000 0.982 140 D CA 0.958 55.215 54.000 0.428 0.000 0.828 140 D CB -0.175 40.886 40.800 0.435 0.000 0.967 140 D HN 0.181 nan 8.370 nan 0.000 0.464 141 F N 1.953 122.124 119.950 0.368 0.000 2.102 141 F HA -0.173 4.355 4.527 0.001 0.000 0.298 141 F C 2.520 178.537 175.800 0.362 0.000 1.105 141 F CA 1.404 59.430 58.000 0.043 0.000 1.239 141 F CB -0.057 38.978 39.000 0.057 0.000 0.991 141 F HN -0.148 nan 8.300 nan 0.000 0.474 142 Q N 0.090 120.251 119.800 0.602 0.000 2.170 142 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 142 Q C 1.833 178.146 176.000 0.521 0.000 0.976 142 Q CA 1.421 57.593 55.803 0.615 0.000 0.858 142 Q CB -0.176 28.768 28.738 0.342 0.000 0.907 142 Q HN 0.478 nan 8.270 nan 0.000 0.433 143 L N -0.017 121.398 121.223 0.320 0.000 2.628 143 L HA 0.126 4.467 4.340 0.001 0.000 0.229 143 L C 0.208 177.110 176.870 0.054 0.000 1.137 143 L CA -0.600 54.346 54.840 0.178 0.000 0.909 143 L CB -0.039 42.105 42.059 0.142 0.000 1.137 143 L HN 0.199 nan 8.230 nan 0.000 0.470 144 Y N 1.509 121.712 120.300 -0.161 0.000 2.620 144 Y HA -0.009 4.542 4.550 0.001 0.000 0.330 144 Y C 1.030 176.580 175.900 -0.583 0.000 1.186 144 Y CA 0.271 58.130 58.100 -0.402 0.000 1.467 144 Y CB 0.380 38.380 38.460 -0.767 0.000 1.262 144 Y HN -0.006 nan 8.280 nan 0.000 0.550 145 R N 3.969 123.876 120.500 -0.988 0.000 2.549 145 R HA 0.382 4.722 4.340 0.001 0.000 0.344 145 R C -0.216 175.543 176.300 -0.902 0.000 0.979 145 R CA 0.224 55.837 56.100 -0.812 0.000 1.140 145 R CB 0.496 30.560 30.300 -0.395 0.000 1.377 145 R HN 0.976 nan 8.270 nan 0.000 0.541 146 G N -1.031 106.918 108.800 -1.418 0.000 2.333 146 G HA2 0.359 4.319 3.960 0.001 0.000 0.330 146 G HA3 0.359 4.319 3.960 0.001 0.000 0.330 146 G C -0.363 174.336 174.900 -0.334 0.000 1.465 146 G CA 0.086 44.722 45.100 -0.774 0.000 0.996 146 G HN 0.448 nan 8.290 nan 0.000 0.655 147 G N -1.316 107.453 108.800 -0.052 0.000 2.655 147 G HA2 0.253 4.213 3.960 0.001 0.000 0.680 147 G HA3 0.253 4.213 3.960 0.001 0.000 0.680 147 G C -0.215 174.821 174.900 0.228 0.000 1.302 147 G CA -0.265 44.881 45.100 0.076 0.000 0.872 147 G HN 1.513 nan 8.290 nan 0.000 0.540 148 I N 0.727 121.392 120.570 0.158 0.000 2.363 148 I HA 0.305 4.475 4.170 0.001 0.000 0.292 148 I C 0.500 176.760 176.117 0.239 0.000 1.075 148 I CA -0.205 61.202 61.300 0.178 0.000 1.333 148 I CB 0.587 38.669 38.000 0.136 0.000 1.415 148 I HN 0.437 nan 8.210 nan 0.000 0.502 149 F N 7.691 127.693 119.950 0.086 0.000 2.438 149 F HA 0.226 4.754 4.527 0.000 0.000 0.356 149 F C 1.024 176.866 175.800 0.069 0.000 1.099 149 F CA -0.273 57.756 58.000 0.047 0.000 1.185 149 F CB 1.001 39.887 39.000 -0.191 0.000 1.115 149 F HN 0.329 nan 8.300 nan 0.000 0.526 150 V N 3.032 122.670 119.914 -0.460 0.000 3.605 150 V HA 0.697 4.817 4.120 0.001 0.000 0.284 150 V C 0.725 176.535 176.094 -0.473 0.000 1.386 150 V CA 0.485 62.599 62.300 -0.309 0.000 1.053 150 V CB -0.439 31.293 31.823 -0.151 0.000 0.857 150 V HN 1.290 nan 8.190 nan 0.000 0.436 151 G N 0.744 108.877 108.800 -1.110 0.000 2.342 151 G HA2 0.010 3.971 3.960 0.001 0.000 0.220 151 G HA3 0.010 3.971 3.960 0.001 0.000 0.220 151 G C -3.067 171.542 174.900 -0.485 0.000 1.243 151 G CA -0.375 44.308 45.100 -0.694 0.000 1.083 151 G HN 0.397 nan 8.290 nan 0.000 0.500 152 P HA 0.518 nan 4.420 nan 0.000 0.269 152 P C 0.212 177.558 177.300 0.077 0.000 1.209 152 P CA 0.571 63.654 63.100 -0.028 0.000 0.776 152 P CB 0.615 32.329 31.700 0.024 0.000 0.876 153 c N -0.330 118.312 118.600 0.069 0.000 3.289 153 c HA 0.792 5.362 4.570 0.001 0.000 0.354 153 c C 0.398 174.521 174.090 0.056 0.000 1.201 153 c CA -0.468 55.932 56.329 0.119 0.000 1.199 153 c CB 1.265 43.913 42.510 0.229 0.000 1.511 153 c HN 0.685 nan 8.230 nan 0.000 0.506 154 G N 0.679 109.503 108.800 0.039 0.000 2.641 154 G HA2 0.575 4.535 3.960 0.001 0.000 0.239 154 G HA3 0.575 4.535 3.960 0.001 0.000 0.239 154 G C 0.252 175.139 174.900 -0.023 0.000 1.402 154 G CA 0.270 45.365 45.100 -0.007 0.000 1.046 154 G HN 1.368 nan 8.290 nan 0.000 0.565 155 N N -1.037 117.618 118.700 -0.075 0.000 2.351 155 N HA 0.065 4.806 4.740 0.001 0.000 0.254 155 N C -0.377 175.100 175.510 -0.055 0.000 1.241 155 N CA -0.314 52.685 53.050 -0.085 0.000 0.883 155 N CB 0.498 38.847 38.487 -0.231 0.000 1.202 155 N HN 0.326 nan 8.380 nan 0.000 0.512 156 K N 1.450 121.831 120.400 -0.031 0.000 2.155 156 K HA 0.127 4.448 4.320 0.001 0.000 0.240 156 K C 0.361 176.968 176.600 0.012 0.000 1.193 156 K CA -0.435 55.849 56.287 -0.006 0.000 1.104 156 K CB 0.431 32.928 32.500 -0.004 0.000 1.558 156 K HN 0.209 nan 8.250 nan 0.000 0.313 157 V N -0.066 119.866 119.914 0.029 0.000 2.673 157 V HA 0.052 4.172 4.120 0.001 0.000 0.303 157 V C 0.390 176.515 176.094 0.051 0.000 1.046 157 V CA 0.218 62.541 62.300 0.038 0.000 1.126 157 V CB 0.845 32.708 31.823 0.067 0.000 0.934 157 V HN 0.801 nan 8.190 nan 0.000 0.487 158 D N 0.576 121.006 120.400 0.050 0.000 2.557 158 D HA 0.145 4.785 4.640 0.001 0.000 0.317 158 D C -0.164 176.221 176.300 0.142 0.000 1.403 158 D CA 0.198 54.244 54.000 0.075 0.000 0.886 158 D CB -0.686 40.145 40.800 0.051 0.000 1.363 158 D HN 0.841 nan 8.370 nan 0.000 0.458 159 H N 0.691 119.745 119.070 -0.026 0.000 2.856 159 H HA 0.774 5.331 4.556 0.000 0.000 0.355 159 H C -1.603 173.708 175.328 -0.028 0.000 1.079 159 H CA -0.466 55.559 56.048 -0.038 0.000 1.240 159 H CB 1.889 31.571 29.762 -0.134 0.000 1.701 159 H HN 0.167 nan 8.280 nan 0.000 0.527 160 A N 4.467 127.100 122.820 -0.312 0.000 2.304 160 A HA 0.715 5.036 4.320 0.001 0.000 0.323 160 A C -0.448 176.862 177.584 -0.457 0.000 1.195 160 A CA 0.139 52.031 52.037 -0.242 0.000 0.826 160 A CB 0.225 19.222 19.000 -0.004 0.000 1.184 160 A HN 0.762 nan 8.150 nan 0.000 0.496 161 V N -1.502 118.233 119.914 -0.300 0.000 3.087 161 V HA 1.021 5.141 4.120 0.001 0.000 0.311 161 V C -0.049 176.009 176.094 -0.060 0.000 1.333 161 V CA -0.565 61.587 62.300 -0.246 0.000 1.054 161 V CB 1.136 32.789 31.823 -0.282 0.000 1.123 161 V HN 1.866 nan 8.190 nan 0.000 0.473 162 A N -0.174 122.639 122.820 -0.012 0.000 2.398 162 A HA 0.950 5.271 4.320 0.001 0.000 0.301 162 A C -0.269 177.390 177.584 0.125 0.000 1.041 162 A CA -0.216 51.861 52.037 0.065 0.000 0.711 162 A CB 1.302 20.339 19.000 0.061 0.000 1.240 162 A HN 2.245 nan 8.150 nan 0.000 0.420 163 A N 1.530 124.444 122.820 0.157 0.000 2.309 163 A HA 0.534 4.854 4.320 0.001 0.000 0.290 163 A C 0.709 178.443 177.584 0.251 0.000 1.206 163 A CA 0.258 52.422 52.037 0.213 0.000 0.850 163 A CB 0.025 19.152 19.000 0.212 0.000 1.118 163 A HN 2.002 nan 8.150 nan 0.000 0.523 164 V N 0.512 120.611 119.914 0.308 0.000 3.253 164 V HA 0.683 4.803 4.120 0.001 0.000 0.320 164 V C 0.460 176.776 176.094 0.370 0.000 1.442 164 V CA 0.555 63.086 62.300 0.386 0.000 1.097 164 V CB -0.610 31.439 31.823 0.375 0.000 1.008 164 V HN 1.709 nan 8.190 nan 0.000 0.463 165 G N 0.085 109.053 108.800 0.280 0.000 2.317 165 G HA2 0.531 4.491 3.960 0.001 0.000 0.293 165 G HA3 0.531 4.491 3.960 0.001 0.000 0.293 165 G C -1.572 173.429 174.900 0.168 0.000 1.287 165 G CA 0.005 45.160 45.100 0.092 0.000 0.850 165 G HN 1.316 nan 8.290 nan 0.000 0.515 166 Y N -2.507 117.796 120.300 0.006 0.000 2.713 166 Y HA 0.851 5.402 4.550 0.001 0.000 0.335 166 Y C 0.107 175.698 175.900 -0.515 0.000 1.222 166 Y CA -0.669 57.306 58.100 -0.209 0.000 1.061 166 Y CB 0.886 39.249 38.460 -0.162 0.000 1.314 166 Y HN 1.612 nan 8.280 nan 0.000 0.453 167 G N -0.476 107.772 108.800 -0.920 0.000 2.975 167 G HA2 0.559 4.519 3.960 0.001 0.000 0.291 167 G HA3 0.559 4.519 3.960 0.001 0.000 0.291 167 G C -2.741 171.752 174.900 -0.678 0.000 1.334 167 G CA -1.772 42.695 45.100 -1.056 0.000 0.843 167 G HN 0.357 nan 8.290 nan 0.000 0.548 168 P HA -0.022 nan 4.420 nan 0.000 0.218 168 P C 0.747 177.958 177.300 -0.149 0.000 1.149 168 P CA 1.452 64.383 63.100 -0.281 0.000 0.817 168 P CB 0.189 31.777 31.700 -0.186 0.000 0.785 169 N N -2.750 115.893 118.700 -0.095 0.000 2.240 169 N HA 0.047 4.787 4.740 0.001 0.000 0.240 169 N C -0.370 175.250 175.510 0.183 0.000 1.277 169 N CA -0.709 52.379 53.050 0.062 0.000 0.873 169 N CB -0.444 38.119 38.487 0.126 0.000 1.222 169 N HN 0.230 nan 8.380 nan 0.000 0.507 170 Y N -1.855 118.503 120.300 0.096 0.000 2.638 170 Y HA 0.713 5.263 4.550 0.000 0.000 0.335 170 Y C -1.413 174.595 175.900 0.179 0.000 1.155 170 Y CA -1.546 56.635 58.100 0.135 0.000 1.046 170 Y CB 1.036 39.577 38.460 0.135 0.000 1.303 170 Y HN -0.195 nan 8.280 nan 0.000 0.460 171 I N 3.032 123.818 120.570 0.360 0.000 2.404 171 I HA 0.326 4.496 4.170 0.001 0.000 0.293 171 I C -1.109 175.272 176.117 0.440 0.000 0.992 171 I CA -1.000 60.507 61.300 0.345 0.000 1.149 171 I CB 1.848 40.020 38.000 0.288 0.000 1.315 171 I HN 0.594 nan 8.210 nan 0.000 0.446 172 L N 8.230 129.711 121.223 0.430 0.000 2.265 172 L HA 0.502 4.843 4.340 0.001 0.000 0.288 172 L C -0.759 176.318 176.870 0.345 0.000 1.058 172 L CA 0.206 55.279 54.840 0.388 0.000 0.809 172 L CB 0.307 42.579 42.059 0.355 0.000 1.179 172 L HN 0.327 nan 8.230 nan 0.000 0.429 173 I N 4.869 125.647 120.570 0.346 0.000 2.509 173 I HA 0.353 4.523 4.170 0.001 0.000 0.293 173 I C -0.183 176.110 176.117 0.293 0.000 1.020 173 I CA -0.718 60.752 61.300 0.284 0.000 1.088 173 I CB 1.779 39.902 38.000 0.205 0.000 1.267 173 I HN 0.629 nan 8.210 nan 0.000 0.430 174 K N 4.611 125.099 120.400 0.145 0.000 2.234 174 K HA 0.251 4.571 4.320 0.001 0.000 0.277 174 K C -0.359 176.121 176.600 -0.200 0.000 1.038 174 K CA -0.372 55.794 56.287 -0.203 0.000 0.888 174 K CB 0.855 33.301 32.500 -0.090 0.000 1.091 174 K HN 0.505 nan 8.250 nan 0.000 0.467 175 N N 0.742 119.277 118.700 -0.275 0.000 2.478 175 N HA 0.168 4.908 4.740 0.001 0.000 0.275 175 N C -0.511 174.800 175.510 -0.331 0.000 1.221 175 N CA -0.449 52.378 53.050 -0.371 0.000 0.979 175 N CB 1.375 39.505 38.487 -0.594 0.000 1.202 175 N HN 0.505 nan 8.380 nan 0.000 0.564 176 S N -0.299 115.157 115.700 -0.407 0.000 2.661 176 S HA 0.268 4.738 4.470 0.001 0.000 0.245 176 S C -0.502 174.019 174.600 -0.133 0.000 1.117 176 S CA -0.655 57.355 58.200 -0.318 0.000 1.091 176 S CB -0.512 62.400 63.200 -0.481 0.000 0.887 176 S HN 0.534 nan 8.310 nan 0.000 0.491 177 W N 2.189 123.316 121.300 -0.288 0.000 2.862 177 W HA 0.617 5.277 4.660 0.000 0.000 0.426 177 W C 1.079 177.532 176.519 -0.111 0.000 0.950 177 W CA -0.554 56.630 57.345 -0.268 0.000 2.150 177 W CB -0.392 28.799 29.460 -0.449 0.000 1.161 177 W HN 0.720 nan 8.180 nan 0.000 0.696 178 G N 0.469 109.330 108.800 0.102 0.000 2.746 178 G HA2 -0.257 3.704 3.960 0.001 0.000 0.685 178 G HA3 -0.257 3.704 3.960 0.001 0.000 0.685 178 G C 0.802 175.793 174.900 0.151 0.000 1.350 178 G CA -0.086 45.075 45.100 0.103 0.000 0.837 178 G HN 0.177 nan 8.290 nan 0.000 0.564 179 T N -2.275 112.352 114.554 0.122 0.000 3.085 179 T HA 0.271 4.621 4.350 0.001 0.000 0.263 179 T C 2.288 177.071 174.700 0.137 0.000 1.127 179 T CA 1.600 63.776 62.100 0.127 0.000 1.103 179 T CB 0.177 69.104 68.868 0.099 0.000 0.921 179 T HN 1.839 nan 8.240 nan 0.000 0.510 180 G N -0.202 108.686 108.800 0.147 0.000 2.712 180 G HA2 0.160 4.121 3.960 0.001 0.000 0.212 180 G HA3 0.160 4.121 3.960 0.001 0.000 0.212 180 G C 0.006 175.010 174.900 0.173 0.000 1.142 180 G CA -0.640 44.535 45.100 0.125 0.000 0.789 180 G HN 0.635 nan 8.290 nan 0.000 0.535 181 W N 1.021 122.356 121.300 0.059 0.000 2.496 181 W HA 0.502 5.162 4.660 0.000 0.000 0.327 181 W C 0.953 177.506 176.519 0.057 0.000 1.086 181 W CA 0.463 57.856 57.345 0.081 0.000 1.222 181 W CB 1.126 30.703 29.460 0.195 0.000 1.304 181 W HN 0.504 nan 8.180 nan 0.000 0.547 182 G N 3.611 111.872 108.800 -0.898 0.000 2.566 182 G HA2 -0.327 3.633 3.960 0.001 0.000 0.280 182 G HA3 -0.327 3.633 3.960 0.001 0.000 0.280 182 G C -0.342 174.308 174.900 -0.416 0.000 1.225 182 G CA 0.201 44.728 45.100 -0.955 0.000 0.966 182 G HN 0.682 nan 8.290 nan 0.000 0.560 183 E N 2.195 122.301 120.200 -0.156 0.000 1.932 183 E HA 0.341 4.691 4.350 0.001 0.000 0.259 183 E C 0.214 176.895 176.600 0.135 0.000 1.099 183 E CA -0.016 56.367 56.400 -0.027 0.000 0.970 183 E CB -0.187 29.528 29.700 0.026 0.000 1.143 183 E HN 0.467 nan 8.360 nan 0.000 0.441 184 N N 1.918 120.672 118.700 0.090 0.000 2.735 184 N HA -0.224 4.517 4.740 0.001 0.000 0.248 184 N C 0.680 176.337 175.510 0.245 0.000 1.083 184 N CA 1.325 54.471 53.050 0.160 0.000 0.703 184 N CB -1.406 37.185 38.487 0.172 0.000 1.005 184 N HN 0.851 nan 8.380 nan 0.000 0.550 185 G N -3.179 105.764 108.800 0.239 0.000 2.194 185 G HA2 -0.325 3.636 3.960 0.001 0.000 0.236 185 G HA3 -0.325 3.636 3.960 0.001 0.000 0.236 185 G C -0.106 174.852 174.900 0.097 0.000 0.987 185 G CA 0.247 45.475 45.100 0.214 0.000 0.635 185 G HN 0.445 nan 8.290 nan 0.000 0.520 186 Y N -0.399 120.049 120.300 0.246 0.000 2.534 186 Y HA 0.800 5.350 4.550 0.001 0.000 0.329 186 Y C 0.512 176.553 175.900 0.235 0.000 1.154 186 Y CA -0.819 57.419 58.100 0.231 0.000 1.192 186 Y CB 1.693 40.239 38.460 0.143 0.000 1.275 186 Y HN 0.254 nan 8.280 nan 0.000 0.491 187 I N 1.194 121.975 120.570 0.352 0.000 2.686 187 I HA 0.498 4.668 4.170 0.001 0.000 0.295 187 I C -1.337 174.860 176.117 0.134 0.000 1.114 187 I CA -0.898 60.455 61.300 0.088 0.000 1.038 187 I CB 1.513 39.347 38.000 -0.276 0.000 1.238 187 I HN 0.607 nan 8.210 nan 0.000 0.420 188 R N 7.816 128.372 120.500 0.094 0.000 2.265 188 R HA 0.599 4.939 4.340 0.001 0.000 0.328 188 R C -1.052 175.355 176.300 0.178 0.000 0.969 188 R CA -0.585 55.600 56.100 0.142 0.000 0.832 188 R CB 1.369 31.622 30.300 -0.078 0.000 1.139 188 R HN 0.529 nan 8.270 nan 0.000 0.457 189 I N 3.116 123.841 120.570 0.257 0.000 2.377 189 I HA 0.188 4.358 4.170 0.001 0.000 0.293 189 I C 0.307 176.589 176.117 0.275 0.000 0.987 189 I CA -1.094 60.370 61.300 0.274 0.000 1.185 189 I CB 1.639 39.801 38.000 0.270 0.000 1.341 189 I HN 0.338 nan 8.210 nan 0.000 0.455 190 K N 7.357 127.891 120.400 0.222 0.000 2.485 190 K HA 0.079 4.399 4.320 0.001 0.000 0.277 190 K C -0.110 176.591 176.600 0.168 0.000 0.990 190 K CA 0.301 56.700 56.287 0.186 0.000 0.994 190 K CB 0.595 33.163 32.500 0.113 0.000 0.906 190 K HN 0.729 nan 8.250 nan 0.000 0.488 191 R N 1.789 122.385 120.500 0.159 0.000 2.939 191 R HA 0.647 4.988 4.340 0.001 0.000 0.254 191 R C 0.036 176.399 176.300 0.105 0.000 1.123 191 R CA -0.561 55.632 56.100 0.155 0.000 1.020 191 R CB 0.774 31.160 30.300 0.144 0.000 1.206 191 R HN 0.694 nan 8.270 nan 0.000 0.491 192 G N -0.015 108.849 108.800 0.106 0.000 2.176 192 G HA2 -0.322 3.638 3.960 0.001 0.000 0.252 192 G HA3 -0.322 3.638 3.960 0.001 0.000 0.252 192 G C 0.588 175.524 174.900 0.060 0.000 1.024 192 G CA 0.746 45.882 45.100 0.061 0.000 0.755 192 G HN 0.938 nan 8.290 nan 0.000 0.507 193 T N -3.260 111.341 114.554 0.078 0.000 3.081 193 T HA 0.412 4.762 4.350 0.001 0.000 0.255 193 T C 2.444 177.175 174.700 0.053 0.000 1.113 193 T CA 1.623 63.758 62.100 0.057 0.000 1.082 193 T CB 0.211 69.109 68.868 0.050 0.000 0.939 193 T HN 2.179 nan 8.240 nan 0.000 0.506 194 G N 1.728 110.568 108.800 0.068 0.000 2.179 194 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 194 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 194 G C 0.011 174.943 174.900 0.054 0.000 0.977 194 G CA 0.082 45.214 45.100 0.053 0.000 0.641 194 G HN 0.868 nan 8.290 nan 0.000 0.533 195 N N 0.702 119.444 118.700 0.070 0.000 2.420 195 N HA 0.441 5.181 4.740 0.001 0.000 0.262 195 N C 1.246 176.811 175.510 0.090 0.000 1.144 195 N CA 0.812 53.904 53.050 0.070 0.000 0.952 195 N CB 1.078 39.611 38.487 0.076 0.000 1.081 195 N HN 0.023 nan 8.380 nan 0.000 0.480 196 S N 3.004 118.704 115.700 -0.001 0.000 2.481 196 S HA -0.021 4.449 4.470 0.001 0.000 0.231 196 S C 0.817 175.445 174.600 0.047 0.000 0.996 196 S CA 0.470 58.664 58.200 -0.009 0.000 0.942 196 S CB -0.258 62.811 63.200 -0.219 0.000 0.768 196 S HN 0.658 nan 8.310 nan 0.000 0.520 197 Y N 1.516 121.890 120.300 0.124 0.000 2.509 197 Y HA 0.257 4.807 4.550 0.000 0.000 0.293 197 Y C 1.631 177.499 175.900 -0.053 0.000 1.133 197 Y CA 0.210 58.416 58.100 0.177 0.000 1.283 197 Y CB -0.628 37.867 38.460 0.058 0.000 1.001 197 Y HN 0.311 nan 8.280 nan 0.000 0.555 198 G N -0.124 108.544 108.800 -0.221 0.000 2.787 198 G HA2 -0.192 3.768 3.960 0.001 0.000 0.685 198 G HA3 -0.192 3.768 3.960 0.001 0.000 0.685 198 G C -0.727 174.000 174.900 -0.289 0.000 1.437 198 G CA -0.744 43.829 45.100 -0.878 0.000 0.872 198 G HN 0.044 nan 8.290 nan 0.000 0.566 199 V N 1.230 121.015 119.914 -0.215 0.000 2.540 199 V HA 0.249 4.370 4.120 0.001 0.000 0.297 199 V C 1.898 178.000 176.094 0.013 0.000 1.024 199 V CA 0.961 63.242 62.300 -0.032 0.000 1.105 199 V CB 0.175 32.016 31.823 0.029 0.000 0.938 199 V HN 2.099 nan 8.190 nan 0.000 0.482 200 c N 3.286 121.918 118.600 0.053 0.000 4.358 200 c HA -0.160 4.411 4.570 0.001 0.000 0.287 200 c C 1.579 175.683 174.090 0.022 0.000 1.414 200 c CA 0.518 56.889 56.329 0.070 0.000 1.949 200 c CB -2.421 40.178 42.510 0.148 0.000 1.274 200 c HN 2.094 nan 8.230 nan 0.000 0.793 201 G N -0.766 108.042 108.800 0.014 0.000 2.160 201 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 201 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 201 G C 0.393 175.323 174.900 0.049 0.000 1.022 201 G CA 0.463 45.602 45.100 0.065 0.000 0.741 201 G HN 1.254 nan 8.290 nan 0.000 0.508 202 L N -0.580 120.606 121.223 -0.061 0.000 2.265 202 L HA 0.156 4.496 4.340 0.001 0.000 0.215 202 L C 2.036 178.984 176.870 0.130 0.000 1.117 202 L CA 1.831 56.657 54.840 -0.023 0.000 0.782 202 L CB -0.329 41.682 42.059 -0.080 0.000 0.914 202 L HN 0.539 nan 8.230 nan 0.000 0.441 203 Y N -2.117 118.260 120.300 0.128 0.000 2.532 203 Y HA 0.096 4.646 4.550 0.000 0.000 0.283 203 Y C 1.957 177.796 175.900 -0.101 0.000 1.181 203 Y CA -0.186 57.944 58.100 0.050 0.000 1.256 203 Y CB -0.373 38.140 38.460 0.089 0.000 1.112 203 Y HN 0.062 nan 8.280 nan 0.000 0.521 204 T N -0.689 113.911 114.554 0.077 0.000 2.732 204 T HA -0.131 4.219 4.350 0.001 0.000 0.261 204 T C 0.794 175.400 174.700 -0.158 0.000 1.040 204 T CA 1.309 63.367 62.100 -0.070 0.000 1.145 204 T CB -0.085 68.869 68.868 0.143 0.000 0.866 204 T HN 0.122 nan 8.240 nan 0.000 0.427 205 S N 1.012 116.700 115.700 -0.021 0.000 2.387 205 S HA 0.452 4.922 4.470 0.001 0.000 0.211 205 S C -1.316 173.326 174.600 0.069 0.000 1.055 205 S CA -0.663 57.547 58.200 0.017 0.000 1.133 205 S CB 0.522 63.846 63.200 0.207 0.000 1.235 205 S HN 0.175 nan 8.310 nan 0.000 0.425 206 S N 3.887 119.505 115.700 -0.135 0.000 2.473 206 S HA 0.806 5.277 4.470 0.001 0.000 0.307 206 S C -1.162 173.265 174.600 -0.287 0.000 1.094 206 S CA -0.427 57.745 58.200 -0.046 0.000 1.070 206 S CB 0.724 63.925 63.200 0.001 0.000 1.019 206 S HN 0.578 nan 8.310 nan 0.000 0.480 207 F N 1.942 121.971 119.950 0.133 0.000 2.588 207 F HA 0.660 5.187 4.527 0.000 0.000 0.314 207 F C -0.611 175.276 175.800 0.146 0.000 1.069 207 F CA -0.945 57.099 58.000 0.072 0.000 0.931 207 F CB 1.696 40.751 39.000 0.092 0.000 1.260 207 F HN 0.670 nan 8.300 nan 0.000 0.465 208 Y N 0.208 120.638 120.300 0.217 0.000 2.571 208 Y HA 0.768 5.318 4.550 0.001 0.000 0.341 208 Y C -3.358 172.594 175.900 0.087 0.000 1.076 208 Y CA -3.382 54.781 58.100 0.104 0.000 1.029 208 Y CB 1.187 39.664 38.460 0.027 0.000 1.308 208 Y HN 0.222 nan 8.280 nan 0.000 0.461 209 P HA 0.241 nan 4.420 nan 0.000 0.278 209 P C -0.881 176.483 177.300 0.106 0.000 1.238 209 P CA -0.273 62.857 63.100 0.050 0.000 0.794 209 P CB 2.282 33.988 31.700 0.011 0.000 0.955 210 V N 3.336 123.267 119.914 0.028 0.000 2.435 210 V HA 0.461 4.581 4.120 0.001 0.000 0.290 210 V C 0.316 176.409 176.094 -0.001 0.000 1.030 210 V CA -0.257 62.069 62.300 0.044 0.000 0.881 210 V CB 1.083 32.918 31.823 0.020 0.000 0.983 210 V HN 0.569 nan 8.190 nan 0.000 0.445 211 K N 4.289 124.689 120.400 0.000 0.000 2.541 211 K HA 0.489 4.810 4.320 0.001 0.000 0.250 211 K C -0.597 175.995 176.600 -0.014 0.000 0.950 211 K CA -0.436 55.837 56.287 -0.024 0.000 0.805 211 K CB 1.265 33.740 32.500 -0.041 0.000 1.166 211 K HN 0.668 nan 8.250 nan 0.000 0.430 212 N N 0.000 118.690 118.700 -0.016 0.000 1.763 212 N HA 0.000 4.740 4.740 0.001 0.000 0.220 212 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 212 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667