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 1nzc_1_D DATA FIRST_RESID 4 DATA SEQUENCE NFFGKTLAAR PVEAIPGMLE FDIPVHGDNR GWFKENFQKE KMLPLGFPES DATA SEQUENCE FFAEGKLQNN VSFSRKNVLR GLHAEPWDKY ISVADGGKVL GTWVDLREGE DATA SEQUENCE TFGNTYQTVI DASKSIFVPR GVANGFQVLS DFVAYSYLVN DYWALELKPK DATA SEQUENCE YAFVNYADPS LDIKWENLEE AEVSEADENH PFLKDVKPLR KEDL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.547 175.510 0.062 0.000 1.280 4 N CA 0.000 53.081 53.050 0.052 0.000 0.885 4 N CB 0.000 38.511 38.487 0.040 0.000 1.341 5 F N 1.170 121.008 119.950 -0.187 0.000 2.421 5 F HA 0.522 5.049 4.527 0.000 0.000 0.270 5 F C -0.262 175.292 175.800 -0.410 0.000 0.894 5 F CA 0.226 57.991 58.000 -0.392 0.000 1.128 5 F CB 0.147 38.750 39.000 -0.663 0.000 1.011 5 F HN 0.387 nan 8.300 nan 0.000 0.788 6 F N 1.052 120.937 119.950 -0.108 0.000 2.382 6 F HA 0.461 4.988 4.527 0.000 0.000 0.331 6 F C 1.491 177.188 175.800 -0.171 0.000 1.121 6 F CA 0.257 58.118 58.000 -0.231 0.000 1.183 6 F CB 0.736 39.721 39.000 -0.026 0.000 1.207 6 F HN 0.283 nan 8.300 nan 0.000 0.555 7 G N 1.412 110.217 108.800 0.008 0.000 2.198 7 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 7 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 7 G C -0.016 174.871 174.900 -0.021 0.000 1.025 7 G CA -0.301 44.803 45.100 0.007 0.000 0.769 7 G HN 0.568 nan 8.290 nan 0.000 0.507 8 K N 0.269 120.619 120.400 -0.085 0.000 2.219 8 K HA 0.412 4.732 4.320 0.000 0.000 0.258 8 K C 0.733 177.313 176.600 -0.033 0.000 1.008 8 K CA 0.148 56.401 56.287 -0.058 0.000 0.928 8 K CB 0.451 32.900 32.500 -0.085 0.000 0.983 8 K HN 0.118 nan 8.250 nan 0.000 0.484 9 T N 2.269 116.819 114.554 -0.007 0.000 2.869 9 T HA 0.102 4.452 4.350 0.000 0.000 0.295 9 T C -0.201 174.508 174.700 0.016 0.000 0.987 9 T CA -0.598 61.508 62.100 0.010 0.000 1.109 9 T CB 0.431 69.307 68.868 0.014 0.000 0.932 9 T HN 0.266 nan 8.240 nan 0.000 0.518 10 L N 3.930 125.169 121.223 0.028 0.000 2.534 10 L HA 0.476 4.816 4.340 0.000 0.000 0.271 10 L C -0.009 176.904 176.870 0.071 0.000 1.178 10 L CA 0.519 55.392 54.840 0.054 0.000 0.907 10 L CB -0.924 41.163 42.059 0.045 0.000 1.164 10 L HN 0.814 nan 8.230 nan 0.000 0.482 11 A N 4.277 127.159 122.820 0.103 0.000 2.606 11 A HA 0.950 5.270 4.320 0.000 0.000 0.293 11 A C -1.415 176.189 177.584 0.033 0.000 1.082 11 A CA -0.186 51.887 52.037 0.061 0.000 0.685 11 A CB 1.297 20.306 19.000 0.015 0.000 1.284 11 A HN 1.209 nan 8.150 nan 0.000 0.408 12 A N 0.751 123.507 122.820 -0.106 0.000 2.414 12 A HA 0.894 5.214 4.320 0.000 0.000 0.306 12 A C -0.463 176.954 177.584 -0.278 0.000 1.054 12 A CA -0.611 51.188 52.037 -0.397 0.000 0.724 12 A CB 1.308 19.927 19.000 -0.635 0.000 1.267 12 A HN 0.808 nan 8.150 nan 0.000 0.418 13 R N 1.683 121.997 120.500 -0.311 0.000 2.686 13 R HA 0.576 4.916 4.340 0.000 0.000 0.283 13 R C -2.875 173.276 176.300 -0.248 0.000 0.978 13 R CA -1.835 54.135 56.100 -0.217 0.000 0.897 13 R CB 2.570 32.777 30.300 -0.156 0.000 1.192 13 R HN 0.563 nan 8.270 nan 0.000 0.457 14 P HA 0.066 nan 4.420 nan 0.000 0.274 14 P C -0.556 176.589 177.300 -0.258 0.000 1.231 14 P CA -0.294 62.683 63.100 -0.204 0.000 0.790 14 P CB 0.901 32.510 31.700 -0.152 0.000 0.951 15 V N 2.975 122.703 119.914 -0.311 0.000 2.333 15 V HA 0.030 4.150 4.120 0.000 0.000 0.274 15 V C 1.941 177.861 176.094 -0.290 0.000 1.028 15 V CA 0.048 62.077 62.300 -0.453 0.000 0.851 15 V CB 0.332 31.741 31.823 -0.691 0.000 1.000 15 V HN 0.693 nan 8.190 nan 0.000 0.456 16 E N 6.220 126.280 120.200 -0.234 0.000 2.070 16 E HA -0.236 4.114 4.350 0.000 0.000 0.197 16 E C 1.918 178.453 176.600 -0.108 0.000 1.004 16 E CA 2.381 58.699 56.400 -0.138 0.000 0.805 16 E CB -0.070 29.570 29.700 -0.101 0.000 0.744 16 E HN 0.724 nan 8.360 nan 0.000 0.451 17 A N 0.261 123.015 122.820 -0.111 0.000 2.067 17 A HA 0.131 4.451 4.320 0.000 0.000 0.219 17 A C 1.102 178.653 177.584 -0.056 0.000 1.158 17 A CA 0.879 52.881 52.037 -0.058 0.000 0.661 17 A CB -0.227 18.763 19.000 -0.017 0.000 0.801 17 A HN 0.335 nan 8.150 nan 0.000 0.452 18 I N 0.436 120.949 120.570 -0.094 0.000 2.563 18 I HA 0.243 4.413 4.170 0.000 0.000 0.276 18 I C -2.823 173.245 176.117 -0.081 0.000 1.074 18 I CA -2.170 59.087 61.300 -0.071 0.000 1.124 18 I CB 1.963 39.926 38.000 -0.061 0.000 1.225 18 I HN -0.097 nan 8.210 nan 0.000 0.482 19 P HA 0.053 nan 4.420 nan 0.000 0.265 19 P C 1.073 178.359 177.300 -0.023 0.000 1.187 19 P CA 0.960 64.036 63.100 -0.041 0.000 0.766 19 P CB 0.707 32.395 31.700 -0.021 0.000 0.820 20 G N 1.955 110.746 108.800 -0.016 0.000 2.284 20 G HA2 -0.337 3.623 3.960 0.000 0.000 0.247 20 G HA3 -0.337 3.623 3.960 0.000 0.000 0.247 20 G C 0.320 175.276 174.900 0.093 0.000 1.012 20 G CA 0.232 45.355 45.100 0.040 0.000 0.618 20 G HN 0.608 nan 8.290 nan 0.000 0.521 21 M N 1.101 120.698 119.600 -0.005 0.000 2.245 21 M HA 0.615 5.095 4.480 0.000 0.000 0.344 21 M C -0.188 176.073 176.300 -0.065 0.000 1.170 21 M CA 0.426 55.698 55.300 -0.047 0.000 1.135 21 M CB 0.316 32.784 32.600 -0.220 0.000 1.574 21 M HN 0.229 nan 8.290 nan 0.000 0.452 22 L N 3.638 124.856 121.223 -0.007 0.000 2.422 22 L HA 0.511 4.851 4.340 0.000 0.000 0.264 22 L C -0.908 175.867 176.870 -0.158 0.000 0.984 22 L CA -0.639 54.107 54.840 -0.157 0.000 0.819 22 L CB 2.235 44.171 42.059 -0.205 0.000 1.330 22 L HN 0.662 nan 8.230 nan 0.000 0.410 23 E N 1.943 121.972 120.200 -0.285 0.000 2.171 23 E HA 0.553 4.903 4.350 0.000 0.000 0.271 23 E C -1.727 174.729 176.600 -0.240 0.000 0.916 23 E CA -0.554 55.767 56.400 -0.132 0.000 0.774 23 E CB 1.296 30.947 29.700 -0.081 0.000 1.128 23 E HN 0.306 nan 8.360 nan 0.000 0.403 24 F N 2.137 122.129 119.950 0.069 0.000 2.480 24 F HA 0.308 4.835 4.527 -0.000 0.000 0.329 24 F C 0.074 175.892 175.800 0.030 0.000 1.091 24 F CA -0.902 57.142 58.000 0.074 0.000 0.972 24 F CB 1.482 40.572 39.000 0.150 0.000 1.150 24 F HN 0.307 nan 8.300 nan 0.000 0.467 25 D N 3.607 124.115 120.400 0.179 0.000 2.280 25 D HA 0.311 4.951 4.640 0.000 0.000 0.243 25 D C -0.259 176.085 176.300 0.073 0.000 1.129 25 D CA 0.050 54.098 54.000 0.080 0.000 0.848 25 D CB 1.370 42.188 40.800 0.030 0.000 1.107 25 D HN 0.122 nan 8.370 nan 0.000 0.471 26 I N 3.841 124.404 120.570 -0.011 0.000 2.354 26 I HA 0.236 4.406 4.170 0.000 0.000 0.292 26 I C -2.257 173.760 176.117 -0.168 0.000 0.989 26 I CA -2.713 58.551 61.300 -0.061 0.000 1.188 26 I CB 1.278 39.233 38.000 -0.076 0.000 1.342 26 I HN -0.086 nan 8.210 nan 0.000 0.457 27 P HA 0.103 nan 4.420 nan 0.000 0.266 27 P C -0.570 176.463 177.300 -0.446 0.000 1.215 27 P CA 0.069 63.008 63.100 -0.268 0.000 0.763 27 P CB 0.497 32.114 31.700 -0.139 0.000 0.806 28 V N 5.183 124.770 119.914 -0.545 0.000 2.409 28 V HA 0.247 4.367 4.120 0.000 0.000 0.291 28 V C -0.149 175.785 176.094 -0.266 0.000 1.020 28 V CA -0.553 61.458 62.300 -0.482 0.000 0.848 28 V CB 0.877 32.162 31.823 -0.897 0.000 0.990 28 V HN 0.528 nan 8.190 nan 0.000 0.430 29 H N 2.548 121.767 119.070 0.249 0.000 2.597 29 H HA 0.618 5.174 4.556 0.000 0.000 0.303 29 H C 0.589 176.059 175.328 0.236 0.000 1.057 29 H CA -0.002 56.171 56.048 0.207 0.000 1.261 29 H CB 1.486 31.354 29.762 0.175 0.000 1.397 29 H HN 0.839 nan 8.280 nan 0.000 0.461 30 G N 2.479 111.293 108.800 0.024 0.000 2.367 30 G HA2 0.429 4.389 3.960 0.000 0.000 0.314 30 G HA3 0.429 4.389 3.960 0.000 0.000 0.314 30 G C -0.683 174.164 174.900 -0.087 0.000 1.130 30 G CA -0.419 44.578 45.100 -0.172 0.000 0.864 30 G HN 0.740 nan 8.290 nan 0.000 0.486 31 D N -0.916 119.495 120.400 0.018 0.000 3.009 31 D HA 0.102 4.742 4.640 0.000 0.000 0.318 31 D C 1.073 177.386 176.300 0.022 0.000 1.273 31 D CA -0.616 53.386 54.000 0.003 0.000 1.001 31 D CB 0.003 40.817 40.800 0.022 0.000 1.411 31 D HN 0.325 nan 8.370 nan 0.000 0.577 32 N N -0.030 118.681 118.700 0.018 0.000 2.520 32 N HA -0.117 4.623 4.740 0.000 0.000 0.185 32 N C 0.993 176.522 175.510 0.030 0.000 1.068 32 N CA 0.656 53.719 53.050 0.022 0.000 0.911 32 N CB -0.059 38.435 38.487 0.012 0.000 0.961 32 N HN 0.342 nan 8.380 nan 0.000 0.446 33 R N -0.552 119.969 120.500 0.036 0.000 2.223 33 R HA 0.262 4.602 4.340 0.000 0.000 0.198 33 R C 1.100 177.415 176.300 0.025 0.000 0.984 33 R CA 0.601 56.717 56.100 0.027 0.000 1.018 33 R CB 0.426 30.741 30.300 0.024 0.000 0.945 33 R HN 0.399 nan 8.270 nan 0.000 0.479 34 G N 0.266 109.107 108.800 0.069 0.000 2.061 34 G HA2 -0.072 3.888 3.960 0.000 0.000 0.059 34 G HA3 -0.072 3.888 3.960 0.000 0.000 0.059 34 G C -1.638 173.426 174.900 0.274 0.000 1.013 34 G CA -0.291 44.858 45.100 0.081 0.000 1.185 34 G HN 0.227 nan 8.290 nan 0.000 0.410 35 W N -1.299 120.150 121.300 0.248 0.000 3.025 35 W HA 0.791 5.451 4.660 -0.000 0.000 0.343 35 W C -2.262 174.450 176.519 0.322 0.000 1.246 35 W CA -1.519 56.014 57.345 0.314 0.000 1.178 35 W CB 1.113 30.870 29.460 0.494 0.000 1.463 35 W HN 0.793 nan 8.180 nan 0.000 0.578 36 F N 2.715 123.067 119.950 0.669 0.000 2.591 36 F HA 0.570 5.097 4.527 0.000 0.000 0.309 36 F C -1.132 174.937 175.800 0.449 0.000 1.098 36 F CA -0.777 57.518 58.000 0.492 0.000 0.937 36 F CB 1.956 41.128 39.000 0.287 0.000 1.250 36 F HN 0.384 nan 8.300 nan 0.000 0.447 37 K N 3.255 123.629 120.400 -0.044 0.000 2.502 37 K HA 0.435 4.755 4.320 0.000 0.000 0.257 37 K C -1.672 174.806 176.600 -0.204 0.000 0.938 37 K CA -0.953 55.331 56.287 -0.004 0.000 0.819 37 K CB 2.085 34.548 32.500 -0.061 0.000 1.333 37 K HN 0.593 nan 8.250 nan 0.000 0.434 38 E N 2.062 122.297 120.200 0.059 0.000 1.858 38 E HA -0.031 4.319 4.350 0.000 0.000 0.267 38 E C -0.008 176.584 176.600 -0.014 0.000 1.215 38 E CA -0.168 56.249 56.400 0.028 0.000 0.952 38 E CB 0.464 30.209 29.700 0.076 0.000 1.058 38 E HN 0.600 nan 8.360 nan 0.000 0.407 39 N N 2.709 121.409 118.700 -0.000 0.000 2.166 39 N HA -0.131 4.609 4.740 0.000 0.000 0.186 39 N C -0.425 175.197 175.510 0.188 0.000 1.019 39 N CA 1.054 54.152 53.050 0.080 0.000 0.856 39 N CB 0.210 38.760 38.487 0.105 0.000 0.993 39 N HN 0.373 nan 8.380 nan 0.000 0.426 40 F N -0.104 119.806 119.950 -0.066 0.000 2.581 40 F HA 0.514 5.041 4.527 0.000 0.000 0.311 40 F C -1.518 174.135 175.800 -0.244 0.000 1.113 40 F CA -0.799 57.044 58.000 -0.263 0.000 0.935 40 F CB 1.631 40.408 39.000 -0.371 0.000 1.232 40 F HN -0.160 nan 8.300 nan 0.000 0.445 41 Q N 6.335 125.351 119.800 -1.305 0.000 2.374 41 Q HA 0.151 4.491 4.340 0.000 0.000 0.250 41 Q C -0.069 175.261 176.000 -1.117 0.000 0.918 41 Q CA -0.274 55.013 55.803 -0.861 0.000 0.778 41 Q CB 2.214 30.708 28.738 -0.406 0.000 1.328 41 Q HN 1.050 nan 8.270 nan 0.000 0.445 42 K N 2.577 122.391 120.400 -0.976 0.000 2.026 42 K HA -0.186 4.134 4.320 0.000 0.000 0.208 42 K C 1.329 177.704 176.600 -0.375 0.000 1.048 42 K CA 1.940 57.827 56.287 -0.667 0.000 0.929 42 K CB 0.276 32.596 32.500 -0.300 0.000 0.713 42 K HN 0.593 nan 8.250 nan 0.000 0.439 43 E N 0.371 120.404 120.200 -0.279 0.000 2.110 43 E HA -0.191 4.159 4.350 0.000 0.000 0.193 43 E C 1.549 178.056 176.600 -0.154 0.000 0.988 43 E CA 1.409 57.707 56.400 -0.171 0.000 0.804 43 E CB 0.221 29.841 29.700 -0.133 0.000 0.745 43 E HN 0.256 nan 8.360 nan 0.000 0.458 44 K N -0.714 119.561 120.400 -0.208 0.000 2.243 44 K HA 0.043 4.363 4.320 0.000 0.000 0.201 44 K C 1.935 178.451 176.600 -0.140 0.000 1.051 44 K CA 0.809 57.005 56.287 -0.152 0.000 0.970 44 K CB 0.142 32.551 32.500 -0.151 0.000 0.755 44 K HN 0.179 nan 8.250 nan 0.000 0.465 45 M N 0.333 119.781 119.600 -0.254 0.000 2.486 45 M HA 0.044 4.524 4.480 0.000 0.000 0.264 45 M C 1.775 178.104 176.300 0.049 0.000 1.125 45 M CA 0.607 55.812 55.300 -0.159 0.000 1.144 45 M CB 0.177 32.460 32.600 -0.529 0.000 1.353 45 M HN 0.050 nan 8.290 nan 0.000 0.466 46 L N 0.546 121.778 121.223 0.014 0.000 1.989 46 L HA -0.186 4.154 4.340 0.000 0.000 0.211 46 L C -0.537 176.387 176.870 0.090 0.000 1.071 46 L CA 1.694 56.605 54.840 0.119 0.000 0.749 46 L CB -1.828 40.284 42.059 0.089 0.000 0.890 46 L HN 0.178 nan 8.230 nan 0.000 0.431 47 P HA -0.137 nan 4.420 nan 0.000 0.220 47 P C 1.652 178.979 177.300 0.045 0.000 1.148 47 P CA 1.236 64.356 63.100 0.034 0.000 0.803 47 P CB 0.042 31.750 31.700 0.012 0.000 0.782 48 L N -2.487 118.784 121.223 0.081 0.000 2.552 48 L HA 0.195 4.535 4.340 0.000 0.000 0.227 48 L C 1.642 178.559 176.870 0.078 0.000 1.146 48 L CA 0.957 55.853 54.840 0.092 0.000 0.858 48 L CB -0.716 41.450 42.059 0.179 0.000 0.969 48 L HN 0.157 nan 8.230 nan 0.000 0.451 49 G N -0.739 108.123 108.800 0.104 0.000 2.260 49 G HA2 -0.267 3.693 3.960 0.000 0.000 0.179 49 G HA3 -0.267 3.693 3.960 0.000 0.000 0.179 49 G C 0.146 175.074 174.900 0.046 0.000 1.002 49 G CA -0.626 44.498 45.100 0.040 0.000 0.677 49 G HN 0.118 nan 8.290 nan 0.000 0.486 50 F N 4.753 124.746 119.950 0.071 0.000 2.593 50 F HA 0.410 4.937 4.527 -0.000 0.000 0.393 50 F C -1.193 174.540 175.800 -0.112 0.000 1.037 50 F CA -1.014 56.961 58.000 -0.043 0.000 1.195 50 F CB 0.629 39.632 39.000 0.005 0.000 1.034 50 F HN 0.018 nan 8.300 nan 0.000 0.552 51 P HA -0.000 nan 4.420 nan 0.000 0.276 51 P C -0.101 177.251 177.300 0.088 0.000 1.243 51 P CA 0.050 62.998 63.100 -0.253 0.000 0.768 51 P CB 1.394 32.858 31.700 -0.393 0.000 0.856 52 E N 3.584 123.916 120.200 0.220 0.000 2.204 52 E HA -0.184 4.166 4.350 0.000 0.000 0.195 52 E C 1.741 178.550 176.600 0.348 0.000 0.990 52 E CA 1.821 58.449 56.400 0.381 0.000 0.821 52 E CB -0.530 29.314 29.700 0.241 0.000 0.750 52 E HN 0.429 nan 8.360 nan 0.000 0.477 53 S N -0.678 115.129 115.700 0.178 0.000 2.469 53 S HA -0.172 4.298 4.470 0.000 0.000 0.238 53 S C 1.855 176.513 174.600 0.097 0.000 0.998 53 S CA 0.645 58.918 58.200 0.123 0.000 0.957 53 S CB -0.782 62.459 63.200 0.067 0.000 0.764 53 S HN 0.427 nan 8.310 nan 0.000 0.514 54 F N 1.955 121.853 119.950 -0.087 0.000 2.154 54 F HA -0.062 4.465 4.527 0.000 0.000 0.301 54 F C 1.204 176.798 175.800 -0.344 0.000 1.087 54 F CA 1.475 59.322 58.000 -0.255 0.000 1.274 54 F CB -0.344 38.393 39.000 -0.439 0.000 1.009 54 F HN 0.268 nan 8.300 nan 0.000 0.485 55 F N -0.559 119.540 119.950 0.248 0.000 2.732 55 F HA 0.309 4.836 4.527 0.000 0.000 0.303 55 F C 2.052 177.880 175.800 0.047 0.000 1.110 55 F CA 0.272 58.353 58.000 0.135 0.000 1.355 55 F CB -0.986 38.144 39.000 0.217 0.000 1.081 55 F HN 0.020 nan 8.300 nan 0.000 0.565 56 A N 0.525 123.424 122.820 0.131 0.000 1.917 56 A HA -0.218 4.102 4.320 0.000 0.000 0.219 56 A C 2.044 179.663 177.584 0.057 0.000 1.182 56 A CA 1.877 53.968 52.037 0.091 0.000 0.633 56 A CB -0.451 18.580 19.000 0.052 0.000 0.819 56 A HN 0.452 nan 8.150 nan 0.000 0.448 57 E N -1.997 118.209 120.200 0.010 0.000 2.474 57 E HA 0.283 4.633 4.350 0.000 0.000 0.195 57 E C 1.007 177.620 176.600 0.022 0.000 1.039 57 E CA 0.226 56.627 56.400 0.001 0.000 0.881 57 E CB 0.046 29.718 29.700 -0.046 0.000 0.970 57 E HN 0.743 nan 8.360 nan 0.000 0.486 58 G N 2.500 111.333 108.800 0.055 0.000 2.160 58 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 58 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 58 G C -0.057 174.883 174.900 0.067 0.000 1.008 58 G CA 0.403 45.557 45.100 0.092 0.000 0.724 58 G HN 0.141 nan 8.290 nan 0.000 0.514 59 K N -0.737 119.637 120.400 -0.043 0.000 2.130 59 K HA 0.762 5.082 4.320 0.000 0.000 0.268 59 K C -0.530 175.984 176.600 -0.143 0.000 0.983 59 K CA -0.834 55.370 56.287 -0.138 0.000 0.893 59 K CB 2.028 34.221 32.500 -0.511 0.000 1.066 59 K HN 0.189 nan 8.250 nan 0.000 0.450 60 L N 1.998 123.227 121.223 0.009 0.000 2.493 60 L HA 0.292 4.632 4.340 0.000 0.000 0.265 60 L C -1.718 175.229 176.870 0.129 0.000 0.954 60 L CA -0.103 54.767 54.840 0.051 0.000 0.844 60 L CB 2.148 44.291 42.059 0.141 0.000 1.302 60 L HN 0.757 nan 8.230 nan 0.000 0.405 61 Q N 3.834 123.658 119.800 0.039 0.000 2.345 61 Q HA 0.428 4.768 4.340 0.000 0.000 0.275 61 Q C -1.870 174.098 176.000 -0.053 0.000 1.063 61 Q CA -0.610 55.207 55.803 0.024 0.000 0.819 61 Q CB 2.064 30.816 28.738 0.024 0.000 1.356 61 Q HN 0.771 nan 8.270 nan 0.000 0.418 62 N N 3.479 122.134 118.700 -0.074 0.000 2.479 62 N HA 0.317 5.057 4.740 0.000 0.000 0.261 62 N C -1.426 173.966 175.510 -0.198 0.000 0.979 62 N CA -0.219 52.754 53.050 -0.128 0.000 0.930 62 N CB 0.912 39.368 38.487 -0.051 0.000 1.172 62 N HN 0.630 nan 8.380 nan 0.000 0.499 63 N N 1.400 119.856 118.700 -0.407 0.000 2.466 63 N HA 0.478 5.218 4.740 0.000 0.000 0.294 63 N C -1.277 174.120 175.510 -0.188 0.000 1.129 63 N CA -0.703 52.127 53.050 -0.367 0.000 0.931 63 N CB 2.301 40.424 38.487 -0.607 0.000 1.193 63 N HN 0.103 nan 8.380 nan 0.000 0.500 64 V N 0.945 120.858 119.914 -0.002 0.000 2.686 64 V HA 0.467 4.587 4.120 0.000 0.000 0.306 64 V C -0.574 175.642 176.094 0.204 0.000 1.065 64 V CA -0.762 61.617 62.300 0.131 0.000 0.894 64 V CB 1.582 33.458 31.823 0.087 0.000 1.004 64 V HN 0.845 nan 8.190 nan 0.000 0.424 65 S N 3.866 119.760 115.700 0.323 0.000 2.536 65 S HA 0.846 5.316 4.470 0.000 0.000 0.298 65 S C -1.211 173.610 174.600 0.369 0.000 1.083 65 S CA -0.586 57.799 58.200 0.309 0.000 0.995 65 S CB 2.142 65.530 63.200 0.314 0.000 1.058 65 S HN 0.565 nan 8.310 nan 0.000 0.488 66 F N 1.667 121.707 119.950 0.151 0.000 2.467 66 F HA 0.731 5.258 4.527 0.000 0.000 0.336 66 F C -0.434 175.473 175.800 0.179 0.000 1.123 66 F CA -0.189 57.904 58.000 0.154 0.000 0.964 66 F CB 1.884 40.942 39.000 0.096 0.000 1.136 66 F HN 0.764 nan 8.300 nan 0.000 0.447 67 S N 4.848 120.371 115.700 -0.295 0.000 2.569 67 S HA 0.641 5.111 4.470 0.000 0.000 0.280 67 S C -0.868 173.598 174.600 -0.224 0.000 1.111 67 S CA -1.075 57.040 58.200 -0.141 0.000 0.887 67 S CB 2.272 65.482 63.200 0.018 0.000 1.095 67 S HN 0.761 nan 8.310 nan 0.000 0.476 68 R N 0.561 120.950 120.500 -0.185 0.000 2.607 68 R HA 0.557 4.897 4.340 0.000 0.000 0.261 68 R C -0.348 175.759 176.300 -0.321 0.000 1.051 68 R CA -0.953 54.908 56.100 -0.399 0.000 1.110 68 R CB 0.451 30.504 30.300 -0.411 0.000 1.158 68 R HN 0.477 nan 8.270 nan 0.000 0.543 69 K N 0.966 121.132 120.400 -0.389 0.000 2.543 69 K HA -0.217 4.103 4.320 0.000 0.000 0.279 69 K C -0.328 176.154 176.600 -0.195 0.000 1.001 69 K CA 1.101 57.239 56.287 -0.249 0.000 1.088 69 K CB 0.070 32.424 32.500 -0.243 0.000 0.863 69 K HN 0.857 nan 8.250 nan 0.000 0.488 70 N N 0.453 119.058 118.700 -0.157 0.000 2.972 70 N HA -0.205 4.535 4.740 0.000 0.000 0.225 70 N C -0.687 174.689 175.510 -0.224 0.000 0.883 70 N CA 1.057 54.009 53.050 -0.163 0.000 1.010 70 N CB -1.440 36.959 38.487 -0.146 0.000 1.052 70 N HN 0.293 nan 8.380 nan 0.000 0.598 71 V N 1.644 121.421 119.914 -0.228 0.000 2.720 71 V HA 0.049 4.169 4.120 0.000 0.000 0.307 71 V C 0.843 176.683 176.094 -0.423 0.000 1.071 71 V CA 0.580 62.704 62.300 -0.294 0.000 1.199 71 V CB 0.729 32.413 31.823 -0.233 0.000 0.900 71 V HN 0.267 nan 8.190 nan 0.000 0.494 72 L N 6.824 127.694 121.223 -0.589 0.000 2.406 72 L HA 0.601 4.941 4.340 0.000 0.000 0.272 72 L C -0.383 175.974 176.870 -0.856 0.000 0.980 72 L CA -0.527 53.815 54.840 -0.830 0.000 0.831 72 L CB 1.210 42.660 42.059 -1.014 0.000 1.253 72 L HN 0.593 nan 8.230 nan 0.000 0.406 73 R N 4.111 124.020 120.500 -0.985 0.000 2.439 73 R HA 0.845 5.185 4.340 0.000 0.000 0.310 73 R C -0.444 175.600 176.300 -0.425 0.000 0.955 73 R CA -0.617 55.082 56.100 -0.669 0.000 0.853 73 R CB 2.002 31.823 30.300 -0.798 0.000 1.171 73 R HN 0.834 nan 8.270 nan 0.000 0.449 74 G N 1.199 109.877 108.800 -0.202 0.000 2.324 74 G HA2 0.221 4.181 3.960 0.000 0.000 0.293 74 G HA3 0.221 4.181 3.960 0.000 0.000 0.293 74 G C -1.146 173.400 174.900 -0.589 0.000 1.297 74 G CA -1.179 43.646 45.100 -0.458 0.000 0.853 74 G HN 0.563 nan 8.290 nan 0.000 0.535 75 L N 0.053 121.009 121.223 -0.445 0.000 3.521 75 L HA -0.172 4.168 4.340 0.000 0.000 0.653 75 L C -0.663 176.019 176.870 -0.314 0.000 1.077 75 L CA 0.405 55.087 54.840 -0.263 0.000 1.144 75 L CB -1.854 40.177 42.059 -0.047 0.000 1.447 75 L HN 0.762 nan 8.230 nan 0.000 0.811 76 H N 0.932 120.083 119.070 0.136 0.000 2.589 76 H HA 0.682 5.238 4.556 0.000 0.000 0.335 76 H C 0.294 175.561 175.328 -0.100 0.000 1.019 76 H CA 0.001 56.124 56.048 0.125 0.000 1.213 76 H CB 1.736 31.663 29.762 0.275 0.000 1.472 76 H HN 0.464 nan 8.280 nan 0.000 0.508 77 A N 3.141 125.826 122.820 -0.225 0.000 3.214 77 A HA 0.274 4.594 4.320 0.000 0.000 0.304 77 A C -0.283 177.008 177.584 -0.489 0.000 0.969 77 A CA -0.738 51.134 52.037 -0.275 0.000 0.986 77 A CB -0.312 18.576 19.000 -0.187 0.000 1.073 77 A HN 0.708 nan 8.150 nan 0.000 0.487 78 E N 1.490 121.254 120.200 -0.727 0.000 2.392 78 E HA 0.238 4.588 4.350 0.000 0.000 0.259 78 E C -2.071 173.889 176.600 -1.067 0.000 1.108 78 E CA -1.503 54.170 56.400 -1.211 0.000 0.916 78 E CB 0.591 29.019 29.700 -2.121 0.000 0.989 78 E HN 0.266 nan 8.360 nan 0.000 0.432 79 P HA 0.053 nan 4.420 nan 0.000 0.225 79 P C -1.520 175.710 177.300 -0.116 0.000 1.768 79 P CA -0.008 62.878 63.100 -0.357 0.000 0.943 79 P CB -0.850 30.774 31.700 -0.127 0.000 1.936 80 W N -0.819 120.416 121.300 -0.109 0.000 3.137 80 W HA 0.471 5.131 4.660 -0.000 0.000 0.324 80 W C -0.976 175.503 176.519 -0.067 0.000 1.253 80 W CA -0.972 56.313 57.345 -0.101 0.000 1.183 80 W CB 0.195 29.588 29.460 -0.111 0.000 1.424 80 W HN -0.267 nan 8.180 nan 0.000 0.566 81 D N 1.722 122.250 120.400 0.213 0.000 2.313 81 D HA 0.341 4.981 4.640 0.000 0.000 0.247 81 D C -0.637 175.848 176.300 0.307 0.000 1.094 81 D CA -0.229 53.846 54.000 0.126 0.000 0.925 81 D CB 1.437 42.371 40.800 0.225 0.000 1.188 81 D HN 0.333 nan 8.370 nan 0.000 0.430 82 K N 0.800 121.254 120.400 0.091 0.000 2.427 82 K HA 0.266 4.586 4.320 0.000 0.000 0.252 82 K C -1.312 175.377 176.600 0.147 0.000 0.931 82 K CA -0.867 55.583 56.287 0.271 0.000 0.793 82 K CB 2.274 34.920 32.500 0.244 0.000 1.211 82 K HN 0.373 nan 8.250 nan 0.000 0.426 83 Y N 3.814 124.223 120.300 0.182 0.000 2.345 83 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 83 Y C -1.135 174.850 175.900 0.142 0.000 0.959 83 Y CA -0.846 57.353 58.100 0.164 0.000 1.204 83 Y CB 0.572 39.105 38.460 0.122 0.000 1.135 83 Y HN 0.492 nan 8.280 nan 0.000 0.477 84 I N 4.936 125.300 120.570 -0.344 0.000 2.460 84 I HA 0.589 4.759 4.170 0.000 0.000 0.298 84 I C -0.099 175.726 176.117 -0.486 0.000 0.989 84 I CA -0.385 60.706 61.300 -0.348 0.000 1.173 84 I CB 1.863 39.742 38.000 -0.202 0.000 1.338 84 I HN 0.622 nan 8.210 nan 0.000 0.456 85 S N 3.510 118.936 115.700 -0.457 0.000 2.672 85 S HA 0.662 5.132 4.470 0.000 0.000 0.271 85 S C -1.645 172.797 174.600 -0.263 0.000 1.171 85 S CA -0.511 57.505 58.200 -0.307 0.000 0.817 85 S CB 1.719 64.783 63.200 -0.227 0.000 1.150 85 S HN 0.222 nan 8.310 nan 0.000 0.478 86 V N 2.025 121.882 119.914 -0.095 0.000 2.513 86 V HA 0.762 4.882 4.120 0.000 0.000 0.299 86 V C 0.846 177.010 176.094 0.117 0.000 1.035 86 V CA 0.123 62.432 62.300 0.015 0.000 0.889 86 V CB 1.253 33.115 31.823 0.066 0.000 0.988 86 V HN 1.076 nan 8.190 nan 0.000 0.440 87 A N 2.842 125.768 122.820 0.176 0.000 2.343 87 A HA 0.319 4.639 4.320 0.000 0.000 0.223 87 A C 0.582 178.366 177.584 0.333 0.000 1.214 87 A CA 0.374 52.552 52.037 0.235 0.000 0.900 87 A CB -0.126 18.962 19.000 0.147 0.000 0.942 87 A HN 0.865 nan 8.150 nan 0.000 0.507 88 D N -2.477 118.134 120.400 0.352 0.000 2.808 88 D HA 0.407 5.047 4.640 0.000 0.000 0.249 88 D C 1.001 177.597 176.300 0.493 0.000 1.151 88 D CA 0.236 54.453 54.000 0.362 0.000 1.089 88 D CB 0.073 41.028 40.800 0.259 0.000 1.295 88 D HN -0.096 nan 8.370 nan 0.000 0.631 89 G N -1.292 107.728 108.800 0.368 0.000 3.233 89 G HA2 0.424 4.384 3.960 0.000 0.000 0.227 89 G HA3 0.424 4.384 3.960 0.000 0.000 0.227 89 G C 0.659 175.637 174.900 0.130 0.000 1.175 89 G CA 0.089 45.357 45.100 0.280 0.000 0.781 89 G HN 0.576 nan 8.290 nan 0.000 0.542 90 G N 0.217 109.112 108.800 0.159 0.000 2.543 90 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 90 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 90 G C -0.438 174.504 174.900 0.069 0.000 1.310 90 G CA -0.769 44.394 45.100 0.104 0.000 1.025 90 G HN 0.402 nan 8.290 nan 0.000 0.502 91 K N -1.674 118.757 120.400 0.052 0.000 2.551 91 K HA 0.598 4.918 4.320 0.000 0.000 0.269 91 K C -1.196 175.441 176.600 0.062 0.000 0.949 91 K CA -0.953 55.364 56.287 0.049 0.000 0.849 91 K CB 2.364 34.880 32.500 0.026 0.000 1.411 91 K HN 0.647 nan 8.250 nan 0.000 0.432 92 V N -1.331 118.632 119.914 0.082 0.000 2.962 92 V HA 0.588 4.708 4.120 0.000 0.000 0.313 92 V C -1.117 175.044 176.094 0.112 0.000 1.099 92 V CA -1.188 61.187 62.300 0.124 0.000 0.971 92 V CB 1.767 33.685 31.823 0.159 0.000 1.028 92 V HN 0.726 nan 8.190 nan 0.000 0.430 93 L N 3.936 125.234 121.223 0.125 0.000 2.295 93 L HA 0.777 5.117 4.340 0.000 0.000 0.288 93 L C 0.717 177.614 176.870 0.046 0.000 1.079 93 L CA 0.597 55.478 54.840 0.069 0.000 0.830 93 L CB 0.170 42.272 42.059 0.072 0.000 1.200 93 L HN 1.090 nan 8.230 nan 0.000 0.438 94 G N 3.323 112.085 108.800 -0.063 0.000 2.415 94 G HA2 0.520 4.480 3.960 0.000 0.000 0.269 94 G HA3 0.520 4.480 3.960 0.000 0.000 0.269 94 G C -0.688 173.639 174.900 -0.955 0.000 1.209 94 G CA -0.200 44.657 45.100 -0.405 0.000 0.835 94 G HN 0.593 nan 8.290 nan 0.000 0.534 95 T N 2.089 115.823 114.554 -1.366 0.000 2.952 95 T HA 0.512 4.862 4.350 0.000 0.000 0.305 95 T C -1.265 172.727 174.700 -1.179 0.000 1.064 95 T CA -0.374 61.085 62.100 -1.069 0.000 1.008 95 T CB 1.248 69.574 68.868 -0.903 0.000 1.078 95 T HN 0.536 nan 8.240 nan 0.000 0.459 96 W N 1.835 123.095 121.300 -0.065 0.000 2.998 96 W HA 0.649 5.309 4.660 0.000 0.000 0.335 96 W C -1.324 175.159 176.519 -0.061 0.000 1.110 96 W CA -0.845 56.489 57.345 -0.018 0.000 1.230 96 W CB 1.852 31.340 29.460 0.047 0.000 1.405 96 W HN 0.303 nan 8.180 nan 0.000 0.493 97 V N 2.111 122.087 119.914 0.103 0.000 2.525 97 V HA 0.078 4.198 4.120 0.000 0.000 0.299 97 V C -0.267 175.804 176.094 -0.039 0.000 1.034 97 V CA -0.609 61.679 62.300 -0.021 0.000 0.863 97 V CB 1.849 33.609 31.823 -0.104 0.000 0.999 97 V HN 0.369 nan 8.190 nan 0.000 0.423 98 D N 4.052 124.409 120.400 -0.071 0.000 2.371 98 D HA 0.225 4.865 4.640 0.000 0.000 0.256 98 D C 0.483 176.674 176.300 -0.181 0.000 1.193 98 D CA 0.228 54.184 54.000 -0.073 0.000 0.881 98 D CB 1.322 42.095 40.800 -0.045 0.000 1.143 98 D HN 0.498 nan 8.370 nan 0.000 0.473 99 L N 3.612 124.797 121.223 -0.064 0.000 2.769 99 L HA 0.237 4.577 4.340 0.000 0.000 0.240 99 L C 0.936 177.991 176.870 0.309 0.000 1.163 99 L CA -0.237 54.634 54.840 0.051 0.000 0.962 99 L CB 0.159 42.251 42.059 0.054 0.000 1.258 99 L HN 0.061 nan 8.230 nan 0.000 0.513 100 R N 1.419 122.049 120.500 0.217 0.000 2.390 100 R HA 0.137 4.477 4.340 0.000 0.000 0.291 100 R C 0.347 176.782 176.300 0.224 0.000 1.070 100 R CA -0.334 55.869 56.100 0.171 0.000 1.014 100 R CB 0.986 31.336 30.300 0.084 0.000 1.007 100 R HN 0.081 nan 8.270 nan 0.000 0.466 101 E N 1.509 121.766 120.200 0.095 0.000 2.415 101 E HA 0.189 4.539 4.350 0.000 0.000 0.263 101 E C 0.067 176.692 176.600 0.040 0.000 0.995 101 E CA 0.518 56.924 56.400 0.010 0.000 0.915 101 E CB 0.465 30.143 29.700 -0.038 0.000 0.951 101 E HN 0.763 nan 8.360 nan 0.000 0.449 102 G N 3.665 112.489 108.800 0.040 0.000 2.302 102 G HA2 -0.153 3.807 3.960 0.000 0.000 0.276 102 G HA3 -0.153 3.807 3.960 0.000 0.000 0.276 102 G C -0.019 174.922 174.900 0.069 0.000 1.316 102 G CA -0.318 44.808 45.100 0.043 0.000 0.988 102 G HN 0.513 nan 8.290 nan 0.000 0.479 103 E N 0.028 120.260 120.200 0.053 0.000 2.427 103 E HA -0.007 4.343 4.350 0.000 0.000 0.196 103 E C 2.059 178.697 176.600 0.064 0.000 1.028 103 E CA 1.569 57.999 56.400 0.051 0.000 0.864 103 E CB 0.110 29.827 29.700 0.028 0.000 0.813 103 E HN 0.686 nan 8.360 nan 0.000 0.514 104 T N -2.201 112.398 114.554 0.075 0.000 3.129 104 T HA 0.127 4.477 4.350 0.000 0.000 0.267 104 T C 0.290 175.039 174.700 0.081 0.000 1.018 104 T CA -0.634 61.501 62.100 0.059 0.000 0.903 104 T CB -0.693 68.191 68.868 0.027 0.000 1.067 104 T HN -0.071 nan 8.240 nan 0.000 0.549 105 F N 2.894 122.843 119.950 -0.000 0.000 2.602 105 F HA 0.408 4.935 4.527 0.000 0.000 0.385 105 F C 1.499 177.300 175.800 0.003 0.000 1.063 105 F CA 1.224 59.224 58.000 0.001 0.000 1.233 105 F CB -0.153 38.847 39.000 0.000 0.000 1.067 105 F HN 0.442 nan 8.300 nan 0.000 0.564 106 G N 3.211 111.587 108.800 -0.706 0.000 2.176 106 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 106 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 106 G C 0.198 174.974 174.900 -0.208 0.000 0.979 106 G CA 0.041 44.848 45.100 -0.489 0.000 0.641 106 G HN 0.721 nan 8.290 nan 0.000 0.530 107 N N 1.419 120.042 118.700 -0.127 0.000 2.441 107 N HA 0.503 5.243 4.740 0.000 0.000 0.251 107 N C 0.681 176.170 175.510 -0.035 0.000 1.242 107 N CA 1.163 54.180 53.050 -0.055 0.000 0.898 107 N CB 1.005 39.478 38.487 -0.022 0.000 1.100 107 N HN 0.727 nan 8.380 nan 0.000 0.443 108 T N -1.946 112.612 114.554 0.007 0.000 2.901 108 T HA 0.633 4.983 4.350 0.000 0.000 0.293 108 T C -1.335 173.476 174.700 0.186 0.000 1.084 108 T CA -0.709 61.423 62.100 0.054 0.000 1.008 108 T CB 1.612 70.461 68.868 -0.032 0.000 1.170 108 T HN 0.368 nan 8.240 nan 0.000 0.509 109 Y N -0.128 120.228 120.300 0.095 0.000 2.544 109 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 109 Y C -1.557 174.482 175.900 0.232 0.000 1.062 109 Y CA -0.904 57.286 58.100 0.151 0.000 1.023 109 Y CB 2.162 40.721 38.460 0.164 0.000 1.308 109 Y HN 0.953 nan 8.280 nan 0.000 0.457 110 Q N 2.486 121.991 119.800 -0.492 0.000 2.379 110 Q HA 0.686 5.026 4.340 0.000 0.000 0.278 110 Q C -1.553 174.073 176.000 -0.623 0.000 1.068 110 Q CA -1.165 54.374 55.803 -0.440 0.000 0.816 110 Q CB 3.112 31.632 28.738 -0.364 0.000 1.387 110 Q HN 0.743 nan 8.270 nan 0.000 0.413 111 T N -0.139 114.268 114.554 -0.246 0.000 2.886 111 T HA 0.348 4.698 4.350 0.000 0.000 0.330 111 T C -1.464 173.251 174.700 0.025 0.000 1.488 111 T CA -0.437 61.593 62.100 -0.116 0.000 1.054 111 T CB 1.541 70.373 68.868 -0.060 0.000 1.348 111 T HN 0.291 nan 8.240 nan 0.000 0.489 112 V N 4.500 124.430 119.914 0.027 0.000 2.530 112 V HA 0.462 4.582 4.120 0.000 0.000 0.282 112 V C 0.088 176.235 176.094 0.088 0.000 1.048 112 V CA -0.183 62.147 62.300 0.050 0.000 0.997 112 V CB 0.754 32.594 31.823 0.029 0.000 0.987 112 V HN 0.631 nan 8.190 nan 0.000 0.477 113 I N 5.349 125.980 120.570 0.102 0.000 2.389 113 I HA 0.452 4.622 4.170 0.000 0.000 0.288 113 I C -0.358 175.804 176.117 0.075 0.000 0.999 113 I CA -0.475 60.887 61.300 0.102 0.000 1.129 113 I CB 1.639 39.718 38.000 0.132 0.000 1.288 113 I HN 0.764 nan 8.210 nan 0.000 0.444 114 D N 5.029 125.472 120.400 0.072 0.000 2.712 114 D HA 0.442 5.082 4.640 0.000 0.000 0.252 114 D C 0.912 177.262 176.300 0.082 0.000 1.123 114 D CA -0.685 53.368 54.000 0.089 0.000 1.109 114 D CB 0.741 41.601 40.800 0.100 0.000 1.313 114 D HN 0.355 nan 8.370 nan 0.000 0.629 115 A N -0.548 122.351 122.820 0.132 0.000 2.125 115 A HA -0.028 4.292 4.320 0.000 0.000 0.219 115 A C 1.728 179.175 177.584 -0.228 0.000 1.156 115 A CA 1.730 53.746 52.037 -0.035 0.000 0.671 115 A CB -1.007 17.898 19.000 -0.157 0.000 0.794 115 A HN 0.562 nan 8.150 nan 0.000 0.459 116 S N -1.602 113.949 115.700 -0.249 0.000 2.631 116 S HA 0.247 4.717 4.470 0.000 0.000 0.217 116 S C 0.313 174.831 174.600 -0.138 0.000 0.958 116 S CA -0.021 57.963 58.200 -0.361 0.000 0.920 116 S CB -0.182 62.692 63.200 -0.543 0.000 0.776 116 S HN 0.482 nan 8.310 nan 0.000 0.517 117 K N 1.165 121.533 120.400 -0.053 0.000 2.464 117 K HA 0.526 4.846 4.320 0.000 0.000 0.253 117 K C -1.166 175.446 176.600 0.021 0.000 0.933 117 K CA -0.379 55.921 56.287 0.022 0.000 0.801 117 K CB 1.973 34.505 32.500 0.054 0.000 1.271 117 K HN 0.296 nan 8.250 nan 0.000 0.430 118 S N 3.301 119.051 115.700 0.083 0.000 2.661 118 S HA 0.691 5.161 4.470 0.000 0.000 0.285 118 S C -0.809 173.870 174.600 0.131 0.000 1.138 118 S CA -0.945 57.237 58.200 -0.029 0.000 0.855 118 S CB 1.346 64.410 63.200 -0.227 0.000 1.136 118 S HN 0.408 nan 8.310 nan 0.000 0.484 119 I N 1.540 122.112 120.570 0.003 0.000 2.569 119 I HA 0.413 4.583 4.170 0.000 0.000 0.290 119 I C -1.451 174.774 176.117 0.180 0.000 1.088 119 I CA -0.497 60.858 61.300 0.091 0.000 1.047 119 I CB 1.698 39.649 38.000 -0.081 0.000 1.237 119 I HN 0.850 nan 8.210 nan 0.000 0.421 120 F N 6.968 127.054 119.950 0.226 0.000 2.411 120 F HA 0.511 5.039 4.527 0.000 0.000 0.355 120 F C -0.345 175.453 175.800 -0.004 0.000 1.117 120 F CA -0.392 57.734 58.000 0.210 0.000 1.139 120 F CB 1.042 40.194 39.000 0.253 0.000 1.120 120 F HN 0.126 nan 8.300 nan 0.000 0.493 121 V N 8.599 128.102 119.914 -0.687 0.000 2.313 121 V HA 0.347 4.467 4.120 0.000 0.000 0.278 121 V C -2.128 173.598 176.094 -0.613 0.000 1.017 121 V CA -1.898 60.115 62.300 -0.478 0.000 0.823 121 V CB 0.885 32.609 31.823 -0.165 0.000 1.010 121 V HN 0.609 nan 8.190 nan 0.000 0.443 122 P HA 0.189 nan 4.420 nan 0.000 0.272 122 P C -0.203 177.029 177.300 -0.114 0.000 1.223 122 P CA -0.541 62.460 63.100 -0.166 0.000 0.784 122 P CB 0.518 32.239 31.700 0.035 0.000 0.923 123 R N 1.157 121.615 120.500 -0.070 0.000 2.585 123 R HA 0.326 4.666 4.340 0.000 0.000 0.275 123 R C 0.888 177.143 176.300 -0.075 0.000 1.018 123 R CA 0.341 56.386 56.100 -0.092 0.000 1.072 123 R CB -1.114 29.145 30.300 -0.069 0.000 0.953 123 R HN 0.775 nan 8.270 nan 0.000 0.419 124 G N 1.217 109.953 108.800 -0.106 0.000 2.194 124 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 124 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 124 G C -0.139 174.737 174.900 -0.041 0.000 0.987 124 G CA -0.036 45.023 45.100 -0.068 0.000 0.635 124 G HN 0.520 nan 8.290 nan 0.000 0.520 125 V N 1.888 121.780 119.914 -0.037 0.000 2.370 125 V HA 0.730 4.850 4.120 0.000 0.000 0.279 125 V C 0.914 177.035 176.094 0.044 0.000 1.029 125 V CA -0.322 61.984 62.300 0.011 0.000 0.870 125 V CB 1.197 33.033 31.823 0.022 0.000 0.984 125 V HN 1.089 nan 8.190 nan 0.000 0.451 126 A N 4.525 127.369 122.820 0.040 0.000 2.488 126 A HA 0.405 4.725 4.320 0.000 0.000 0.249 126 A C 0.154 177.813 177.584 0.126 0.000 1.083 126 A CA 0.019 52.076 52.037 0.033 0.000 0.768 126 A CB -0.192 18.793 19.000 -0.025 0.000 1.017 126 A HN 0.893 nan 8.150 nan 0.000 0.496 127 N N 0.847 119.620 118.700 0.123 0.000 2.361 127 N HA 0.695 5.435 4.740 0.000 0.000 0.302 127 N C -0.211 175.311 175.510 0.020 0.000 1.074 127 N CA 0.502 53.632 53.050 0.134 0.000 0.850 127 N CB 1.690 40.342 38.487 0.275 0.000 1.228 127 N HN 0.883 nan 8.380 nan 0.000 0.491 128 G N 0.723 109.451 108.800 -0.119 0.000 2.623 128 G HA2 0.636 4.596 3.960 0.000 0.000 0.290 128 G HA3 0.636 4.596 3.960 0.000 0.000 0.290 128 G C -1.844 173.100 174.900 0.074 0.000 1.437 128 G CA -0.781 44.317 45.100 -0.003 0.000 0.798 128 G HN 0.611 nan 8.290 nan 0.000 0.488 129 F N -1.755 118.160 119.950 -0.059 0.000 2.693 129 F HA 0.834 5.361 4.527 0.000 0.000 0.309 129 F C -1.128 174.625 175.800 -0.077 0.000 1.129 129 F CA -1.216 56.766 58.000 -0.031 0.000 0.948 129 F CB 2.043 40.959 39.000 -0.140 0.000 1.315 129 F HN 0.661 nan 8.300 nan 0.000 0.447 130 Q N 2.009 121.918 119.800 0.181 0.000 2.353 130 Q HA 0.682 5.022 4.340 0.000 0.000 0.268 130 Q C -1.816 174.256 176.000 0.120 0.000 1.045 130 Q CA -1.093 54.692 55.803 -0.030 0.000 0.811 130 Q CB 2.640 31.374 28.738 -0.005 0.000 1.305 130 Q HN 0.789 nan 8.270 nan 0.000 0.447 131 V N 6.184 126.122 119.914 0.040 0.000 2.455 131 V HA 0.064 4.184 4.120 0.000 0.000 0.273 131 V C 0.889 176.980 176.094 -0.005 0.000 1.045 131 V CA 0.242 62.576 62.300 0.056 0.000 0.976 131 V CB 0.751 32.573 31.823 -0.002 0.000 0.993 131 V HN 0.877 nan 8.190 nan 0.000 0.475 132 L N 3.398 124.629 121.223 0.014 0.000 2.408 132 L HA 0.110 4.450 4.340 0.000 0.000 0.215 132 L C 1.404 178.256 176.870 -0.030 0.000 1.081 132 L CA 0.331 55.167 54.840 -0.006 0.000 0.840 132 L CB 0.037 42.104 42.059 0.012 0.000 1.002 132 L HN 0.787 nan 8.230 nan 0.000 0.468 133 S N -1.551 114.131 115.700 -0.030 0.000 2.713 133 S HA 0.191 4.661 4.470 0.000 0.000 0.277 133 S C 0.549 175.086 174.600 -0.105 0.000 1.168 133 S CA -0.760 57.417 58.200 -0.038 0.000 0.994 133 S CB 1.174 64.378 63.200 0.006 0.000 1.054 133 S HN -0.017 nan 8.310 nan 0.000 0.555 134 D N 0.122 120.457 120.400 -0.109 0.000 2.104 134 D HA 0.112 4.752 4.640 0.000 0.000 0.194 134 D C -0.117 175.798 176.300 -0.642 0.000 0.994 134 D CA 1.567 55.393 54.000 -0.290 0.000 0.830 134 D CB -0.204 40.530 40.800 -0.109 0.000 0.959 134 D HN 0.496 nan 8.370 nan 0.000 0.452 135 F N -1.792 118.109 119.950 -0.082 0.000 2.643 135 F HA 0.514 5.041 4.527 0.000 0.000 0.314 135 F C -0.382 175.318 175.800 -0.166 0.000 1.096 135 F CA -1.104 56.757 58.000 -0.231 0.000 0.953 135 F CB 2.321 41.157 39.000 -0.273 0.000 1.345 135 F HN -0.403 nan 8.300 nan 0.000 0.468 136 V N 0.942 120.806 119.914 -0.083 0.000 2.969 136 V HA 0.834 4.954 4.120 0.000 0.000 0.304 136 V C -1.599 174.564 176.094 0.115 0.000 1.192 136 V CA -0.641 61.694 62.300 0.059 0.000 0.962 136 V CB 1.946 33.809 31.823 0.068 0.000 1.045 136 V HN 1.005 nan 8.190 nan 0.000 0.428 137 A N 5.415 128.426 122.820 0.319 0.000 2.249 137 A HA 0.728 5.048 4.320 0.000 0.000 0.314 137 A C -1.380 176.366 177.584 0.269 0.000 1.290 137 A CA -0.306 51.970 52.037 0.398 0.000 0.893 137 A CB 0.383 19.606 19.000 0.371 0.000 1.165 137 A HN 1.200 nan 8.150 nan 0.000 0.530 138 Y N 2.762 123.118 120.300 0.094 0.000 2.356 138 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 138 Y C 0.137 176.113 175.900 0.126 0.000 0.958 138 Y CA -0.128 57.966 58.100 -0.010 0.000 1.196 138 Y CB 1.428 39.739 38.460 -0.249 0.000 1.137 138 Y HN 0.577 nan 8.280 nan 0.000 0.485 139 S N 7.027 122.711 115.700 -0.026 0.000 2.519 139 S HA 0.654 5.124 4.470 0.000 0.000 0.309 139 S C -1.557 173.056 174.600 0.022 0.000 1.100 139 S CA -0.377 57.851 58.200 0.047 0.000 1.059 139 S CB 0.276 63.500 63.200 0.039 0.000 1.008 139 S HN 0.695 nan 8.310 nan 0.000 0.478 140 Y N 2.396 122.655 120.300 -0.068 0.000 2.588 140 Y HA 0.778 5.329 4.550 0.000 0.000 0.343 140 Y C -1.745 174.200 175.900 0.074 0.000 1.065 140 Y CA -1.471 56.608 58.100 -0.035 0.000 1.038 140 Y CB 0.947 39.377 38.460 -0.051 0.000 1.297 140 Y HN 0.438 nan 8.280 nan 0.000 0.467 141 L N 4.190 125.530 121.223 0.196 0.000 2.325 141 L HA 0.850 5.190 4.340 0.000 0.000 0.278 141 L C -0.398 176.686 176.870 0.358 0.000 1.023 141 L CA -1.313 53.623 54.840 0.159 0.000 0.811 141 L CB 1.816 43.931 42.059 0.095 0.000 1.249 141 L HN 0.755 nan 8.230 nan 0.000 0.431 142 V N -0.520 119.537 119.914 0.237 0.000 3.130 142 V HA 0.608 4.728 4.120 0.000 0.000 0.310 142 V C -0.546 175.451 176.094 -0.162 0.000 1.158 142 V CA -0.689 61.713 62.300 0.170 0.000 1.029 142 V CB 2.128 33.916 31.823 -0.060 0.000 1.057 142 V HN 0.872 nan 8.190 nan 0.000 0.436 143 N N -0.476 117.975 118.700 -0.415 0.000 2.291 143 N HA 0.363 5.103 4.740 0.000 0.000 0.244 143 N C -0.627 174.552 175.510 -0.550 0.000 1.216 143 N CA -0.124 52.522 53.050 -0.674 0.000 0.879 143 N CB 0.520 38.280 38.487 -1.212 0.000 1.167 143 N HN 0.818 nan 8.380 nan 0.000 0.515 144 D N -0.310 119.730 120.400 -0.599 0.000 2.643 144 D HA 0.335 4.975 4.640 0.000 0.000 0.283 144 D C -1.482 174.270 176.300 -0.913 0.000 1.242 144 D CA -0.448 53.138 54.000 -0.690 0.000 0.863 144 D CB 1.373 42.081 40.800 -0.154 0.000 1.382 144 D HN 0.023 nan 8.370 nan 0.000 0.444 145 Y N 0.397 120.496 120.300 -0.336 0.000 2.334 145 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 145 Y C -0.079 175.719 175.900 -0.170 0.000 0.960 145 Y CA -1.280 56.647 58.100 -0.288 0.000 1.164 145 Y CB 1.145 39.550 38.460 -0.093 0.000 1.155 145 Y HN 0.312 nan 8.280 nan 0.000 0.478 146 W N 4.280 125.390 121.300 -0.316 0.000 2.314 146 W HA 0.379 5.039 4.660 0.000 0.000 0.339 146 W C -0.697 175.970 176.519 0.247 0.000 1.293 146 W CA 0.159 57.573 57.345 0.116 0.000 1.288 146 W CB 0.439 29.983 29.460 0.140 0.000 1.186 146 W HN 0.527 nan 8.180 nan 0.000 0.566 147 A N 6.868 129.533 122.820 -0.258 0.000 2.486 147 A HA 0.341 4.661 4.320 0.000 0.000 0.300 147 A C -0.031 176.973 177.584 -0.968 0.000 1.048 147 A CA -0.761 50.986 52.037 -0.483 0.000 0.696 147 A CB 1.604 20.526 19.000 -0.129 0.000 1.278 147 A HN 0.857 nan 8.150 nan 0.000 0.405 148 L N 0.947 121.653 121.223 -0.862 0.000 2.046 148 L HA -0.123 4.217 4.340 0.000 0.000 0.208 148 L C 2.681 179.346 176.870 -0.341 0.000 1.077 148 L CA 2.257 56.747 54.840 -0.584 0.000 0.747 148 L CB -0.278 41.644 42.059 -0.228 0.000 0.896 148 L HN 1.028 nan 8.230 nan 0.000 0.432 149 E N -0.487 119.566 120.200 -0.244 0.000 2.209 149 E HA -0.253 4.097 4.350 0.000 0.000 0.196 149 E C 1.827 178.307 176.600 -0.199 0.000 0.993 149 E CA 1.061 57.364 56.400 -0.162 0.000 0.819 149 E CB -0.258 29.383 29.700 -0.099 0.000 0.745 149 E HN 0.364 nan 8.360 nan 0.000 0.477 150 L N 0.715 121.761 121.223 -0.295 0.000 2.554 150 L HA 0.170 4.510 4.340 0.000 0.000 0.225 150 L C 2.240 178.635 176.870 -0.791 0.000 1.104 150 L CA 0.561 55.181 54.840 -0.367 0.000 0.866 150 L CB -0.430 41.525 42.059 -0.173 0.000 1.047 150 L HN 0.006 nan 8.230 nan 0.000 0.468 151 K N 0.842 120.772 120.400 -0.784 0.000 2.113 151 K HA -0.158 4.162 4.320 0.000 0.000 0.208 151 K C -0.700 175.706 176.600 -0.322 0.000 1.047 151 K CA 1.534 57.370 56.287 -0.752 0.000 0.928 151 K CB -0.631 31.780 32.500 -0.149 0.000 0.716 151 K HN 0.180 nan 8.250 nan 0.000 0.446 152 P HA -0.174 nan 4.420 nan 0.000 0.221 152 P C 0.460 177.746 177.300 -0.024 0.000 1.145 152 P CA 1.189 64.271 63.100 -0.031 0.000 0.795 152 P CB 0.091 31.769 31.700 -0.038 0.000 0.775 153 K N -1.672 118.648 120.400 -0.135 0.000 2.305 153 K HA -0.019 4.301 4.320 0.000 0.000 0.199 153 K C 0.229 176.856 176.600 0.045 0.000 1.047 153 K CA 0.206 56.464 56.287 -0.049 0.000 0.976 153 K CB 0.045 32.511 32.500 -0.056 0.000 0.765 153 K HN 0.045 nan 8.250 nan 0.000 0.474 154 Y N 0.860 121.135 120.300 -0.042 0.000 2.397 154 Y HA 0.202 4.752 4.550 -0.000 0.000 0.335 154 Y C 0.511 176.121 175.900 -0.484 0.000 1.213 154 Y CA -1.677 56.249 58.100 -0.289 0.000 1.391 154 Y CB 0.325 38.576 38.460 -0.348 0.000 1.293 154 Y HN -0.028 nan 8.280 nan 0.000 0.557 155 A N 4.181 126.750 122.820 -0.418 0.000 2.363 155 A HA 0.698 5.018 4.320 0.000 0.000 0.270 155 A C -1.095 176.019 177.584 -0.782 0.000 1.121 155 A CA -0.164 51.634 52.037 -0.399 0.000 0.800 155 A CB -0.276 18.598 19.000 -0.209 0.000 1.052 155 A HN 0.588 nan 8.150 nan 0.000 0.493 156 F N 0.600 120.501 119.950 -0.081 0.000 2.613 156 F HA 0.620 5.147 4.527 0.000 0.000 0.310 156 F C -0.156 175.565 175.800 -0.132 0.000 1.085 156 F CA -0.821 57.030 58.000 -0.249 0.000 0.945 156 F CB 2.344 40.891 39.000 -0.756 0.000 1.298 156 F HN 0.479 nan 8.300 nan 0.000 0.455 157 V N 1.910 121.869 119.914 0.075 0.000 2.925 157 V HA 0.433 4.553 4.120 0.000 0.000 0.311 157 V C -1.132 175.033 176.094 0.120 0.000 1.104 157 V CA -0.733 61.625 62.300 0.096 0.000 0.954 157 V CB 2.147 33.986 31.823 0.026 0.000 1.022 157 V HN 0.805 nan 8.190 nan 0.000 0.427 158 N N 3.657 122.420 118.700 0.104 0.000 2.452 158 N HA 0.053 4.793 4.740 0.000 0.000 0.266 158 N C 0.928 176.379 175.510 -0.098 0.000 1.175 158 N CA 0.454 53.535 53.050 0.053 0.000 0.945 158 N CB 0.901 39.396 38.487 0.013 0.000 1.063 158 N HN 0.861 nan 8.380 nan 0.000 0.472 159 Y N 3.151 123.439 120.300 -0.020 0.000 2.241 159 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 159 Y C 1.556 177.506 175.900 0.083 0.000 1.166 159 Y CA 1.501 59.631 58.100 0.050 0.000 1.203 159 Y CB -0.265 38.077 38.460 -0.196 0.000 0.977 159 Y HN 0.479 nan 8.280 nan 0.000 0.529 160 A N -0.061 122.121 122.820 -1.064 0.000 2.308 160 A HA 0.063 4.383 4.320 0.000 0.000 0.217 160 A C 0.259 177.505 177.584 -0.563 0.000 1.216 160 A CA 0.147 51.700 52.037 -0.806 0.000 0.864 160 A CB -0.459 17.924 19.000 -1.027 0.000 0.902 160 A HN 0.421 nan 8.150 nan 0.000 0.499 161 D N 1.324 121.262 120.400 -0.770 0.000 2.363 161 D HA 0.096 4.736 4.640 0.000 0.000 0.263 161 D C -1.374 174.684 176.300 -0.402 0.000 1.258 161 D CA -1.703 51.709 54.000 -0.981 0.000 0.907 161 D CB 1.159 41.313 40.800 -1.077 0.000 1.107 161 D HN 0.150 nan 8.370 nan 0.000 0.495 162 P HA -0.092 nan 4.420 nan 0.000 0.233 162 P C 1.062 178.308 177.300 -0.090 0.000 1.167 162 P CA 0.457 63.490 63.100 -0.112 0.000 0.770 162 P CB 0.128 31.800 31.700 -0.046 0.000 0.837 163 S N -0.775 114.867 115.700 -0.095 0.000 2.522 163 S HA 0.001 4.471 4.470 0.000 0.000 0.227 163 S C 0.923 175.473 174.600 -0.084 0.000 0.986 163 S CA -0.153 58.013 58.200 -0.058 0.000 0.929 163 S CB -1.160 62.034 63.200 -0.010 0.000 0.769 163 S HN 0.038 nan 8.310 nan 0.000 0.529 164 L N 2.397 123.541 121.223 -0.130 0.000 2.453 164 L HA 0.227 4.567 4.340 0.000 0.000 0.272 164 L C 0.470 177.262 176.870 -0.131 0.000 1.182 164 L CA -0.313 54.444 54.840 -0.139 0.000 0.858 164 L CB 0.216 42.177 42.059 -0.164 0.000 1.120 164 L HN 0.131 nan 8.230 nan 0.000 0.474 165 D N 4.945 125.271 120.400 -0.122 0.000 2.767 165 D HA 0.254 4.894 4.640 0.000 0.000 0.231 165 D C -0.360 175.848 176.300 -0.153 0.000 1.105 165 D CA 0.031 53.965 54.000 -0.110 0.000 1.024 165 D CB -0.336 40.417 40.800 -0.079 0.000 1.123 165 D HN 0.362 nan 8.370 nan 0.000 0.470 166 I N -2.284 118.162 120.570 -0.207 0.000 3.095 166 I HA 0.668 4.838 4.170 0.000 0.000 0.310 166 I C -1.127 174.803 176.117 -0.312 0.000 1.196 166 I CA -1.379 59.727 61.300 -0.323 0.000 0.985 166 I CB 2.224 39.912 38.000 -0.520 0.000 1.250 166 I HN -0.300 nan 8.210 nan 0.000 0.446 167 K N 3.160 123.339 120.400 -0.369 0.000 2.578 167 K HA 0.440 4.760 4.320 0.000 0.000 0.250 167 K C -2.053 174.379 176.600 -0.281 0.000 0.955 167 K CA -0.264 55.879 56.287 -0.241 0.000 0.825 167 K CB 0.944 33.365 32.500 -0.132 0.000 1.151 167 K HN 0.698 nan 8.250 nan 0.000 0.432 168 W N 2.304 123.565 121.300 -0.065 0.000 2.129 168 W HA 0.163 4.823 4.660 -0.000 0.000 0.349 168 W C 1.661 178.146 176.519 -0.057 0.000 1.279 168 W CA -0.292 57.014 57.345 -0.065 0.000 1.306 168 W CB 0.737 30.170 29.460 -0.045 0.000 1.140 168 W HN 0.734 nan 8.180 nan 0.000 0.613 169 E N 0.947 121.287 120.200 0.233 0.000 2.072 169 E HA -0.201 4.149 4.350 0.000 0.000 0.191 169 E C 0.258 176.905 176.600 0.077 0.000 0.985 169 E CA 1.393 57.855 56.400 0.103 0.000 0.801 169 E CB -0.048 29.697 29.700 0.075 0.000 0.750 169 E HN 0.257 nan 8.360 nan 0.000 0.452 170 N N -0.203 118.546 118.700 0.082 0.000 2.732 170 N HA 0.036 4.776 4.740 0.000 0.000 0.247 170 N C -0.365 175.155 175.510 0.017 0.000 1.305 170 N CA -0.174 52.895 53.050 0.031 0.000 0.762 170 N CB 0.629 39.109 38.487 -0.011 0.000 1.361 170 N HN 0.149 nan 8.380 nan 0.000 0.545 171 L N 2.745 124.005 121.223 0.062 0.000 2.072 171 L HA 0.195 4.535 4.340 0.000 0.000 0.205 171 L C 1.439 178.318 176.870 0.014 0.000 1.079 171 L CA 1.971 56.842 54.840 0.052 0.000 0.752 171 L CB -0.138 41.996 42.059 0.126 0.000 0.906 171 L HN 0.395 nan 8.230 nan 0.000 0.436 172 E N 0.100 120.307 120.200 0.011 0.000 2.204 172 E HA -0.167 4.183 4.350 0.000 0.000 0.195 172 E C 1.416 178.003 176.600 -0.023 0.000 0.990 172 E CA 1.403 57.802 56.400 -0.001 0.000 0.821 172 E CB -0.081 29.619 29.700 -0.001 0.000 0.750 172 E HN 0.598 nan 8.360 nan 0.000 0.477 173 E N -0.161 120.015 120.200 -0.041 0.000 2.558 173 E HA 0.312 4.662 4.350 0.000 0.000 0.205 173 E C -0.456 176.081 176.600 -0.105 0.000 1.006 173 E CA -0.278 56.084 56.400 -0.064 0.000 0.961 173 E CB 0.896 30.562 29.700 -0.057 0.000 1.044 173 E HN 0.114 nan 8.360 nan 0.000 0.465 174 A N 1.976 124.718 122.820 -0.130 0.000 2.477 174 A HA 0.070 4.390 4.320 0.000 0.000 0.246 174 A C 0.028 177.466 177.584 -0.243 0.000 1.078 174 A CA 0.099 51.995 52.037 -0.236 0.000 0.770 174 A CB 0.266 19.063 19.000 -0.338 0.000 1.011 174 A HN 0.203 nan 8.150 nan 0.000 0.494 175 E N 1.746 121.777 120.200 -0.281 0.000 2.113 175 E HA 0.498 4.848 4.350 0.000 0.000 0.273 175 E C -0.683 175.715 176.600 -0.336 0.000 0.924 175 E CA -0.602 55.648 56.400 -0.249 0.000 0.764 175 E CB 1.080 30.665 29.700 -0.192 0.000 1.104 175 E HN 0.677 nan 8.360 nan 0.000 0.406 176 V N 1.267 120.982 119.914 -0.330 0.000 3.074 176 V HA 0.664 4.784 4.120 0.000 0.000 0.314 176 V C 0.011 175.960 176.094 -0.242 0.000 1.117 176 V CA -0.818 61.249 62.300 -0.388 0.000 1.014 176 V CB 1.474 32.943 31.823 -0.590 0.000 1.057 176 V HN 0.697 nan 8.190 nan 0.000 0.438 177 S N 0.088 115.656 115.700 -0.221 0.000 2.603 177 S HA 0.261 4.731 4.470 0.000 0.000 0.268 177 S C 0.868 175.386 174.600 -0.138 0.000 1.317 177 S CA 0.626 58.737 58.200 -0.148 0.000 1.012 177 S CB 1.200 64.326 63.200 -0.123 0.000 0.926 177 S HN 1.091 nan 8.310 nan 0.000 0.539 178 E N 1.963 122.100 120.200 -0.104 0.000 2.118 178 E HA -0.132 4.218 4.350 0.000 0.000 0.195 178 E C 2.001 178.515 176.600 -0.142 0.000 0.992 178 E CA 1.735 58.078 56.400 -0.095 0.000 0.804 178 E CB -0.819 28.843 29.700 -0.065 0.000 0.741 178 E HN 0.817 nan 8.360 nan 0.000 0.458 179 A N 0.655 123.372 122.820 -0.172 0.000 1.902 179 A HA -0.191 4.129 4.320 0.000 0.000 0.217 179 A C 1.918 179.130 177.584 -0.619 0.000 1.181 179 A CA 1.876 53.733 52.037 -0.301 0.000 0.623 179 A CB -0.660 18.221 19.000 -0.198 0.000 0.818 179 A HN 0.277 nan 8.150 nan 0.000 0.443 180 D N -0.540 119.625 120.400 -0.393 0.000 2.224 180 D HA -0.076 4.564 4.640 0.000 0.000 0.205 180 D C 1.834 178.063 176.300 -0.118 0.000 0.965 180 D CA 0.705 54.518 54.000 -0.311 0.000 0.852 180 D CB -0.190 40.528 40.800 -0.137 0.000 0.947 180 D HN 0.338 nan 8.370 nan 0.000 0.494 181 E N 0.485 120.635 120.200 -0.084 0.000 2.204 181 E HA -0.056 4.294 4.350 0.000 0.000 0.195 181 E C 0.798 177.412 176.600 0.025 0.000 0.990 181 E CA 0.623 57.063 56.400 0.066 0.000 0.821 181 E CB 0.041 29.749 29.700 0.013 0.000 0.750 181 E HN 0.310 nan 8.360 nan 0.000 0.477 182 N N 0.296 118.935 118.700 -0.102 0.000 2.200 182 N HA -0.005 4.735 4.740 0.000 0.000 0.224 182 N C -0.231 175.286 175.510 0.012 0.000 1.179 182 N CA -0.083 52.941 53.050 -0.044 0.000 0.877 182 N CB 0.389 38.839 38.487 -0.060 0.000 1.072 182 N HN 0.139 nan 8.380 nan 0.000 0.519 183 H N 1.781 120.906 119.070 0.090 0.000 2.852 183 H HA 0.135 4.691 4.556 0.000 0.000 0.362 183 H C -1.812 173.633 175.328 0.196 0.000 1.122 183 H CA -1.054 55.071 56.048 0.127 0.000 1.419 183 H CB -0.055 29.788 29.762 0.136 0.000 1.401 183 H HN 0.084 nan 8.280 nan 0.000 0.609 184 P HA -0.026 nan 4.420 nan 0.000 0.269 184 P C -0.011 177.527 177.300 0.396 0.000 1.209 184 P CA 0.014 63.291 63.100 0.296 0.000 0.776 184 P CB 0.349 32.182 31.700 0.222 0.000 0.876 185 F N 1.379 121.367 119.950 0.065 0.000 2.485 185 F HA 0.015 4.542 4.527 -0.000 0.000 0.327 185 F C 2.038 177.877 175.800 0.064 0.000 1.203 185 F CA -0.414 57.613 58.000 0.045 0.000 1.295 185 F CB -0.631 38.382 39.000 0.021 0.000 1.191 185 F HN 0.171 nan 8.300 nan 0.000 0.588 186 L N 1.837 123.165 121.223 0.174 0.000 2.081 186 L HA -0.212 4.128 4.340 0.000 0.000 0.212 186 L C 2.336 179.330 176.870 0.207 0.000 1.080 186 L CA 1.875 56.801 54.840 0.144 0.000 0.754 186 L CB -0.808 41.283 42.059 0.052 0.000 0.893 186 L HN 0.671 nan 8.230 nan 0.000 0.433 187 K N -0.879 119.640 120.400 0.199 0.000 2.152 187 K HA -0.188 4.132 4.320 0.000 0.000 0.206 187 K C 0.943 177.623 176.600 0.134 0.000 1.048 187 K CA 1.720 58.103 56.287 0.160 0.000 0.933 187 K CB -0.052 32.532 32.500 0.140 0.000 0.721 187 K HN 0.432 nan 8.250 nan 0.000 0.447 188 D N 0.115 120.604 120.400 0.148 0.000 2.349 188 D HA 0.026 4.666 4.640 0.000 0.000 0.214 188 D C -0.481 175.892 176.300 0.122 0.000 1.063 188 D CA 0.176 54.245 54.000 0.114 0.000 0.847 188 D CB 0.600 41.463 40.800 0.105 0.000 0.933 188 D HN -0.082 nan 8.370 nan 0.000 0.513 189 V N 2.229 122.239 119.914 0.160 0.000 2.364 189 V HA 0.102 4.222 4.120 0.000 0.000 0.272 189 V C 0.624 176.794 176.094 0.127 0.000 1.036 189 V CA -0.806 61.593 62.300 0.165 0.000 0.880 189 V CB 1.589 33.545 31.823 0.222 0.000 0.991 189 V HN -0.173 nan 8.190 nan 0.000 0.460 190 K N 5.617 126.047 120.400 0.051 0.000 2.322 190 K HA 0.300 4.620 4.320 0.000 0.000 0.283 190 K C -2.389 174.178 176.600 -0.056 0.000 1.042 190 K CA -1.618 54.645 56.287 -0.039 0.000 0.958 190 K CB 0.919 33.402 32.500 -0.027 0.000 0.984 190 K HN 0.375 nan 8.250 nan 0.000 0.473 191 P HA -0.024 nan 4.420 nan 0.000 0.264 191 P C -0.392 176.883 177.300 -0.041 0.000 1.183 191 P CA 0.217 63.183 63.100 -0.222 0.000 0.763 191 P CB 0.363 31.765 31.700 -0.497 0.000 0.807 192 L N 4.146 125.398 121.223 0.048 0.000 2.281 192 L HA 0.296 4.636 4.340 0.000 0.000 0.285 192 L C 1.257 178.133 176.870 0.009 0.000 1.074 192 L CA -0.273 54.581 54.840 0.022 0.000 0.817 192 L CB 0.264 42.337 42.059 0.023 0.000 1.168 192 L HN 0.295 nan 8.230 nan 0.000 0.434 193 R N 2.357 122.854 120.500 -0.005 0.000 2.543 193 R HA 0.218 4.558 4.340 0.000 0.000 0.268 193 R C 0.926 177.226 176.300 -0.001 0.000 1.067 193 R CA -0.761 55.336 56.100 -0.005 0.000 1.142 193 R CB 1.114 31.408 30.300 -0.010 0.000 1.110 193 R HN 0.497 nan 8.270 nan 0.000 0.549 194 K N 1.427 121.828 120.400 0.002 0.000 2.103 194 K HA -0.177 4.143 4.320 0.000 0.000 0.207 194 K C 1.250 177.852 176.600 0.004 0.000 1.048 194 K CA 1.453 57.743 56.287 0.004 0.000 0.930 194 K CB 0.145 32.649 32.500 0.007 0.000 0.716 194 K HN 0.539 nan 8.250 nan 0.000 0.444 195 E N 0.712 120.915 120.200 0.004 0.000 2.427 195 E HA -0.111 4.239 4.350 0.000 0.000 0.196 195 E C 0.809 177.414 176.600 0.008 0.000 1.028 195 E CA 0.641 57.045 56.400 0.007 0.000 0.864 195 E CB 0.064 29.768 29.700 0.006 0.000 0.813 195 E HN 0.324 nan 8.360 nan 0.000 0.514 196 D N 0.130 120.532 120.400 0.003 0.000 2.347 196 D HA 0.015 4.655 4.640 0.000 0.000 0.213 196 D C 0.636 176.934 176.300 -0.003 0.000 0.985 196 D CA 0.347 54.348 54.000 0.002 0.000 0.879 196 D CB 0.434 41.231 40.800 -0.005 0.000 0.919 196 D HN 0.038 nan 8.370 nan 0.000 0.526 197 L N 0.000 121.220 121.223 -0.005 0.000 2.949 197 L HA 0.000 4.340 4.340 0.000 0.000 0.249 197 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 197 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502