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 1qmv_1_I DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.025 0.000 1.055 3 S CA 0.000 58.241 58.200 0.069 0.000 1.107 3 S CB 0.000 63.346 63.200 0.243 0.000 0.593 4 G N 5.263 114.043 108.800 -0.033 0.000 2.629 4 G HA2 -0.346 3.503 3.960 -0.186 0.000 0.313 4 G HA3 -0.346 3.503 3.960 -0.186 0.000 0.313 4 G C 0.531 175.367 174.900 -0.105 0.000 1.217 4 G CA 0.688 45.746 45.100 -0.071 0.000 0.994 4 G HN 0.718 nan 8.290 nan 0.000 0.549 5 N N 2.259 120.857 118.700 -0.169 0.000 2.398 5 N HA 0.362 4.990 4.740 -0.186 0.000 0.188 5 N C 0.895 176.267 175.510 -0.229 0.000 1.122 5 N CA 0.922 53.868 53.050 -0.172 0.000 0.866 5 N CB 0.172 38.560 38.487 -0.165 0.000 0.970 5 N HN 0.932 nan 8.380 nan 0.000 0.462 6 A N 1.457 124.099 122.820 -0.297 0.000 2.362 6 A HA 0.448 4.657 4.320 -0.186 0.000 0.276 6 A C 0.176 177.702 177.584 -0.097 0.000 1.153 6 A CA -0.185 51.674 52.037 -0.298 0.000 0.813 6 A CB 0.543 19.285 19.000 -0.430 0.000 1.081 6 A HN -0.006 nan 8.150 nan 0.000 0.507 7 R N 2.988 123.448 120.500 -0.066 0.000 2.532 7 R HA 0.317 4.545 4.340 -0.186 0.000 0.297 7 R C -0.661 175.643 176.300 0.007 0.000 0.984 7 R CA -0.757 55.334 56.100 -0.016 0.000 0.884 7 R CB 1.345 31.628 30.300 -0.028 0.000 1.182 7 R HN 0.695 nan 8.270 nan 0.000 0.442 8 I N 1.623 122.213 120.570 0.033 0.000 2.775 8 I HA -0.079 3.979 4.170 -0.186 0.000 0.290 8 I C 1.527 177.654 176.117 0.015 0.000 1.203 8 I CA 1.507 62.826 61.300 0.033 0.000 1.433 8 I CB 0.216 38.246 38.000 0.050 0.000 1.354 8 I HN 0.993 nan 8.210 nan 0.000 0.579 9 G N 5.177 113.979 108.800 0.004 0.000 2.179 9 G HA2 -0.214 3.635 3.960 -0.186 0.000 0.260 9 G HA3 -0.214 3.635 3.960 -0.186 0.000 0.260 9 G C 0.297 175.192 174.900 -0.008 0.000 0.977 9 G CA -0.079 45.023 45.100 0.004 0.000 0.641 9 G HN 0.525 nan 8.290 nan 0.000 0.533 10 K N 0.186 120.576 120.400 -0.016 0.000 2.350 10 K HA 0.569 4.778 4.320 -0.186 0.000 0.241 10 K C -2.824 173.755 176.600 -0.035 0.000 0.994 10 K CA -2.322 53.950 56.287 -0.026 0.000 0.839 10 K CB 1.417 33.898 32.500 -0.031 0.000 1.244 10 K HN -0.091 nan 8.250 nan 0.000 0.443 11 P HA -0.058 nan 4.420 nan 0.000 0.260 11 P C -0.721 176.551 177.300 -0.047 0.000 1.172 11 P CA 0.267 63.343 63.100 -0.040 0.000 0.760 11 P CB 0.208 31.884 31.700 -0.041 0.000 0.773 12 A N 6.380 129.187 122.820 -0.022 0.000 2.498 12 A HA 0.296 4.505 4.320 -0.186 0.000 0.239 12 A C -1.927 175.634 177.584 -0.038 0.000 1.068 12 A CA -1.009 51.024 52.037 -0.006 0.000 0.766 12 A CB -1.202 17.878 19.000 0.132 0.000 1.003 12 A HN 0.411 nan 8.150 nan 0.000 0.497 13 P HA 0.049 nan 4.420 nan 0.000 0.262 13 P C -0.334 177.029 177.300 0.105 0.000 1.182 13 P CA 0.117 63.118 63.100 -0.165 0.000 0.761 13 P CB 0.337 31.750 31.700 -0.477 0.000 0.795 14 D N 2.497 122.925 120.400 0.048 0.000 2.400 14 D HA 0.270 4.799 4.640 -0.186 0.000 0.238 14 D C -0.659 175.742 176.300 0.168 0.000 1.157 14 D CA 0.399 54.409 54.000 0.016 0.000 0.889 14 D CB 0.089 40.864 40.800 -0.041 0.000 1.199 14 D HN 0.252 nan 8.370 nan 0.000 0.436 15 F N -0.635 119.361 119.950 0.077 0.000 2.619 15 F HA 0.580 4.998 4.527 -0.182 0.000 0.308 15 F C -1.044 174.774 175.800 0.030 0.000 1.097 15 F CA -1.164 56.874 58.000 0.064 0.000 0.953 15 F CB 1.392 40.427 39.000 0.058 0.000 1.287 15 F HN 0.156 nan 8.300 nan 0.000 0.446 16 K N 2.172 122.709 120.400 0.229 0.000 2.553 16 K HA 0.844 5.053 4.320 -0.186 0.000 0.250 16 K C -1.881 174.798 176.600 0.132 0.000 0.953 16 K CA -0.649 55.715 56.287 0.128 0.000 0.800 16 K CB 2.054 34.579 32.500 0.043 0.000 1.243 16 K HN 1.231 nan 8.250 nan 0.000 0.435 17 A N 2.027 124.920 122.820 0.121 0.000 2.609 17 A HA 0.574 4.783 4.320 -0.186 0.000 0.291 17 A C -1.063 176.537 177.584 0.027 0.000 1.096 17 A CA -0.684 51.386 52.037 0.055 0.000 0.684 17 A CB 1.675 20.692 19.000 0.029 0.000 1.282 17 A HN 0.505 nan 8.150 nan 0.000 0.412 18 T N 1.347 115.887 114.554 -0.022 0.000 2.869 18 T HA 0.600 4.839 4.350 -0.186 0.000 0.295 18 T C 0.240 174.918 174.700 -0.037 0.000 0.987 18 T CA 0.735 62.805 62.100 -0.051 0.000 1.109 18 T CB 0.972 69.751 68.868 -0.150 0.000 0.932 18 T HN 1.446 nan 8.240 nan 0.000 0.518 19 A N 2.591 125.421 122.820 0.016 0.000 2.469 19 A HA 0.752 4.961 4.320 -0.186 0.000 0.299 19 A C -0.735 176.933 177.584 0.140 0.000 1.098 19 A CA -0.738 51.337 52.037 0.063 0.000 0.737 19 A CB 1.411 20.440 19.000 0.049 0.000 1.312 19 A HN 0.623 nan 8.150 nan 0.000 0.414 20 V N 1.372 121.390 119.914 0.173 0.000 2.385 20 V HA 0.444 4.452 4.120 -0.186 0.000 0.269 20 V C -0.498 175.649 176.094 0.089 0.000 1.043 20 V CA -0.202 62.221 62.300 0.205 0.000 0.906 20 V CB 0.866 32.824 31.823 0.224 0.000 0.995 20 V HN 0.573 nan 8.190 nan 0.000 0.467 21 V N 4.251 124.205 119.914 0.068 0.000 2.483 21 V HA 0.439 4.447 4.120 -0.186 0.000 0.297 21 V C -0.004 176.096 176.094 0.010 0.000 1.027 21 V CA -0.638 61.682 62.300 0.035 0.000 0.855 21 V CB 1.536 33.386 31.823 0.044 0.000 0.995 21 V HN 0.943 nan 8.190 nan 0.000 0.424 22 D N 4.235 124.635 120.400 0.000 0.000 2.751 22 D HA -0.201 4.328 4.640 -0.186 0.000 0.233 22 D C 1.335 177.617 176.300 -0.031 0.000 1.149 22 D CA 1.766 55.759 54.000 -0.012 0.000 0.682 22 D CB -1.031 39.764 40.800 -0.008 0.000 1.068 22 D HN 1.460 nan 8.370 nan 0.000 0.429 23 G N -1.754 107.024 108.800 -0.036 0.000 2.179 23 G HA2 -0.061 3.787 3.960 -0.186 0.000 0.260 23 G HA3 -0.061 3.787 3.960 -0.186 0.000 0.260 23 G C 0.370 175.180 174.900 -0.150 0.000 0.977 23 G CA 0.803 45.864 45.100 -0.065 0.000 0.641 23 G HN 1.274 nan 8.290 nan 0.000 0.533 24 A N -0.762 121.972 122.820 -0.144 0.000 2.435 24 A HA 0.890 5.099 4.320 -0.186 0.000 0.296 24 A C -0.560 176.941 177.584 -0.137 0.000 1.147 24 A CA -0.839 51.038 52.037 -0.266 0.000 0.775 24 A CB 0.999 19.904 19.000 -0.160 0.000 1.340 24 A HN 0.632 nan 8.150 nan 0.000 0.427 25 F N 0.907 120.833 119.950 -0.040 0.000 2.396 25 F HA 0.608 5.022 4.527 -0.189 0.000 0.343 25 F C 0.767 176.546 175.800 -0.035 0.000 1.104 25 F CA -0.416 57.548 58.000 -0.060 0.000 1.161 25 F CB 1.146 40.079 39.000 -0.113 0.000 1.146 25 F HN 0.658 nan 8.300 nan 0.000 0.522 26 K N 0.518 121.020 120.400 0.171 0.000 2.568 26 K HA 0.419 4.628 4.320 -0.186 0.000 0.273 26 K C -1.527 175.112 176.600 0.064 0.000 0.951 26 K CA -1.000 55.342 56.287 0.091 0.000 0.854 26 K CB 2.131 34.668 32.500 0.061 0.000 1.424 26 K HN 0.599 nan 8.250 nan 0.000 0.427 27 E N 1.921 122.147 120.200 0.043 0.000 2.313 27 E HA 0.283 4.521 4.350 -0.186 0.000 0.276 27 E C -1.220 175.407 176.600 0.046 0.000 1.031 27 E CA -0.765 55.657 56.400 0.035 0.000 0.857 27 E CB 1.333 31.045 29.700 0.020 0.000 1.040 27 E HN 0.387 nan 8.360 nan 0.000 0.408 28 V N 5.027 124.987 119.914 0.077 0.000 2.604 28 V HA 0.444 4.453 4.120 -0.186 0.000 0.305 28 V C -0.611 175.571 176.094 0.146 0.000 1.043 28 V CA -0.639 61.739 62.300 0.130 0.000 0.888 28 V CB 1.854 33.794 31.823 0.196 0.000 0.995 28 V HN 0.753 nan 8.190 nan 0.000 0.429 29 K N 3.301 123.755 120.400 0.090 0.000 2.532 29 K HA 0.518 4.727 4.320 -0.186 0.000 0.265 29 K C 0.160 176.626 176.600 -0.225 0.000 0.948 29 K CA -0.864 55.374 56.287 -0.082 0.000 0.842 29 K CB 2.188 34.628 32.500 -0.100 0.000 1.392 29 K HN 0.317 nan 8.250 nan 0.000 0.436 30 L N 2.068 122.839 121.223 -0.753 0.000 2.079 30 L HA -0.199 4.029 4.340 -0.186 0.000 0.210 30 L C 2.216 178.985 176.870 -0.169 0.000 1.081 30 L CA 2.750 57.209 54.840 -0.636 0.000 0.752 30 L CB -0.774 40.757 42.059 -0.881 0.000 0.896 30 L HN 0.937 nan 8.230 nan 0.000 0.433 31 S N -1.763 113.828 115.700 -0.182 0.000 2.442 31 S HA -0.170 4.188 4.470 -0.186 0.000 0.236 31 S C 1.561 176.080 174.600 -0.135 0.000 1.007 31 S CA 1.042 59.171 58.200 -0.119 0.000 0.965 31 S CB -0.788 62.346 63.200 -0.110 0.000 0.773 31 S HN 0.531 nan 8.310 nan 0.000 0.504 32 D N 0.606 120.878 120.400 -0.214 0.000 2.310 32 D HA -0.035 4.494 4.640 -0.186 0.000 0.212 32 D C 0.419 176.373 176.300 -0.577 0.000 0.965 32 D CA 0.952 54.700 54.000 -0.420 0.000 0.879 32 D CB -0.271 40.151 40.800 -0.631 0.000 0.921 32 D HN 0.646 nan 8.370 nan 0.000 0.510 33 Y N -0.031 120.242 120.300 -0.044 0.000 2.555 33 Y HA 0.184 4.625 4.550 -0.182 0.000 0.259 33 Y C 0.691 176.581 175.900 -0.017 0.000 1.179 33 Y CA -0.806 57.287 58.100 -0.012 0.000 1.230 33 Y CB 0.130 38.595 38.460 0.008 0.000 1.146 33 Y HN -0.323 nan 8.280 nan 0.000 0.526 34 K N 0.920 121.341 120.400 0.035 0.000 2.484 34 K HA 0.292 4.501 4.320 -0.186 0.000 0.280 34 K C 1.252 177.872 176.600 0.033 0.000 1.013 34 K CA 1.322 57.619 56.287 0.017 0.000 1.029 34 K CB -0.026 32.462 32.500 -0.019 0.000 0.902 34 K HN 0.482 nan 8.250 nan 0.000 0.481 35 G N 2.939 111.763 108.800 0.040 0.000 2.217 35 G HA2 -0.258 3.591 3.960 -0.186 0.000 0.246 35 G HA3 -0.258 3.591 3.960 -0.186 0.000 0.246 35 G C -0.378 174.586 174.900 0.107 0.000 0.990 35 G CA 0.445 45.580 45.100 0.058 0.000 0.627 35 G HN 0.569 nan 8.290 nan 0.000 0.522 36 K N -0.619 119.863 120.400 0.136 0.000 2.385 36 K HA 0.619 4.828 4.320 -0.186 0.000 0.248 36 K C -0.837 175.885 176.600 0.204 0.000 0.955 36 K CA -1.051 55.361 56.287 0.209 0.000 0.816 36 K CB 1.709 34.353 32.500 0.240 0.000 1.250 36 K HN 0.030 nan 8.250 nan 0.000 0.434 37 Y N 0.656 121.030 120.300 0.124 0.000 2.379 37 Y HA 0.187 4.624 4.550 -0.188 0.000 0.337 37 Y C 0.108 176.057 175.900 0.082 0.000 1.238 37 Y CA 0.059 58.225 58.100 0.111 0.000 1.405 37 Y CB 0.981 39.526 38.460 0.143 0.000 1.310 37 Y HN 0.131 nan 8.280 nan 0.000 0.569 38 V N 3.654 123.633 119.914 0.108 0.000 2.709 38 V HA 0.362 4.371 4.120 -0.186 0.000 0.308 38 V C -1.071 175.037 176.094 0.023 0.000 1.062 38 V CA -1.043 61.254 62.300 -0.006 0.000 0.901 38 V CB 1.973 33.735 31.823 -0.101 0.000 1.003 38 V HN 0.403 nan 8.190 nan 0.000 0.425 39 V N 5.809 125.684 119.914 -0.064 0.000 2.313 39 V HA 0.398 4.406 4.120 -0.186 0.000 0.278 39 V C -0.425 175.558 176.094 -0.185 0.000 1.017 39 V CA -0.412 61.830 62.300 -0.096 0.000 0.823 39 V CB 1.343 33.025 31.823 -0.235 0.000 1.010 39 V HN 0.631 nan 8.190 nan 0.000 0.443 40 L N 8.073 129.222 121.223 -0.122 0.000 2.262 40 L HA 0.661 4.890 4.340 -0.186 0.000 0.288 40 L C -0.641 176.136 176.870 -0.154 0.000 1.035 40 L CA -0.149 54.513 54.840 -0.297 0.000 0.820 40 L CB 0.718 42.527 42.059 -0.416 0.000 1.204 40 L HN 0.548 nan 8.230 nan 0.000 0.424 41 F N 3.554 123.274 119.950 -0.384 0.000 2.449 41 F HA 0.687 5.135 4.527 -0.132 0.000 0.342 41 F C -1.139 174.577 175.800 -0.140 0.000 1.127 41 F CA -1.267 56.619 58.000 -0.190 0.000 0.975 41 F CB 0.422 39.254 39.000 -0.281 0.000 1.146 41 F HN 0.209 nan 8.300 nan 0.000 0.444 42 F N 3.899 123.884 119.950 0.058 0.000 2.371 42 F HA 0.579 4.994 4.527 -0.187 0.000 0.329 42 F C -0.203 175.716 175.800 0.198 0.000 1.107 42 F CA -0.510 57.482 58.000 -0.013 0.000 1.137 42 F CB 1.158 40.176 39.000 0.030 0.000 1.214 42 F HN 0.631 nan 8.300 nan 0.000 0.536 43 Y N 0.284 120.720 120.300 0.228 0.000 2.597 43 Y HA 0.487 4.944 4.550 -0.156 0.000 0.340 43 Y C -2.644 173.353 175.900 0.161 0.000 1.097 43 Y CA -2.642 55.595 58.100 0.229 0.000 1.037 43 Y CB 0.761 39.378 38.460 0.261 0.000 1.305 43 Y HN 0.215 nan 8.280 nan 0.000 0.463 44 P HA 0.042 nan 4.420 nan 0.000 0.214 44 P C -0.418 176.879 177.300 -0.004 0.000 1.162 44 P CA 1.198 64.322 63.100 0.040 0.000 0.871 44 P CB 1.380 33.116 31.700 0.060 0.000 0.783 45 L N -0.795 120.502 121.223 0.123 0.000 2.482 45 L HA 0.359 4.587 4.340 -0.186 0.000 0.263 45 L C -0.721 176.154 176.870 0.008 0.000 0.957 45 L CA -1.028 53.830 54.840 0.030 0.000 0.836 45 L CB 2.365 44.399 42.059 -0.042 0.000 1.324 45 L HN -0.265 nan 8.230 nan 0.000 0.406 46 D N 1.499 121.834 120.400 -0.109 0.000 2.368 46 D HA 0.313 4.842 4.640 -0.186 0.000 0.240 46 D C 0.095 175.802 176.300 -0.989 0.000 1.169 46 D CA 0.525 54.045 54.000 -0.800 0.000 0.906 46 D CB 0.369 40.934 40.800 -0.391 0.000 1.187 46 D HN 0.359 nan 8.370 nan 0.000 0.435 47 F N -1.811 116.931 119.950 -2.014 0.000 3.043 47 F HA -0.271 4.151 4.527 -0.174 0.000 0.290 47 F C 1.103 176.486 175.800 -0.694 0.000 0.844 47 F CA 0.817 58.162 58.000 -1.092 0.000 1.184 47 F CB -2.257 36.346 39.000 -0.661 0.000 1.246 47 F HN 0.369 nan 8.300 nan 0.000 0.536 48 T N -4.229 109.979 114.554 -0.578 0.000 2.619 48 T HA 0.757 4.996 4.350 -0.186 0.000 0.244 48 T C 0.727 174.981 174.700 -0.743 0.000 0.893 48 T CA 0.085 61.629 62.100 -0.927 0.000 1.093 48 T CB 0.874 69.382 68.868 -0.601 0.000 1.567 48 T HN -0.145 nan 8.240 nan 0.000 0.549 49 F N -0.116 119.923 119.950 0.147 0.000 2.539 49 F HA 0.476 4.887 4.527 -0.193 0.000 0.277 49 F C 1.393 177.269 175.800 0.126 0.000 0.925 49 F CA -0.511 57.569 58.000 0.134 0.000 1.193 49 F CB -0.732 38.326 39.000 0.097 0.000 1.128 49 F HN 0.206 nan 8.300 nan 0.000 0.740 53 T N -0.639 113.900 114.554 -0.025 0.000 2.821 53 T HA -0.062 4.177 4.350 -0.186 0.000 0.267 53 T C 1.616 176.263 174.700 -0.088 0.000 1.046 53 T CA 1.811 63.884 62.100 -0.046 0.000 1.139 53 T CB -0.187 68.678 68.868 -0.005 0.000 0.871 53 T HN 0.295 nan 8.240 nan 0.000 0.454 54 E N 0.699 120.857 120.200 -0.069 0.000 2.072 54 E HA 0.059 4.298 4.350 -0.186 0.000 0.190 54 E C 2.234 178.775 176.600 -0.098 0.000 0.982 54 E CA 1.035 57.369 56.400 -0.110 0.000 0.803 54 E CB -0.248 29.442 29.700 -0.018 0.000 0.755 54 E HN 0.541 nan 8.360 nan 0.000 0.453 55 I N 1.059 121.587 120.570 -0.071 0.000 2.179 55 I HA -0.276 3.783 4.170 -0.186 0.000 0.242 55 I C 2.347 178.432 176.117 -0.054 0.000 1.088 55 I CA 1.128 62.422 61.300 -0.009 0.000 1.357 55 I CB -0.153 37.699 38.000 -0.247 0.000 1.051 55 I HN 0.084 nan 8.210 nan 0.000 0.409 56 I N 0.518 121.002 120.570 -0.142 0.000 2.315 56 I HA -0.269 3.790 4.170 -0.186 0.000 0.248 56 I C 2.741 178.799 176.117 -0.097 0.000 1.117 56 I CA 1.203 62.426 61.300 -0.127 0.000 1.404 56 I CB -0.415 37.495 38.000 -0.150 0.000 1.071 56 I HN 0.187 nan 8.210 nan 0.000 0.419 57 A N 0.710 123.445 122.820 -0.141 0.000 1.877 57 A HA -0.203 4.006 4.320 -0.186 0.000 0.216 57 A C 2.077 179.541 177.584 -0.199 0.000 1.186 57 A CA 1.523 53.441 52.037 -0.200 0.000 0.620 57 A CB -0.931 17.891 19.000 -0.298 0.000 0.822 57 A HN 0.305 nan 8.150 nan 0.000 0.443 58 F N 0.117 119.964 119.950 -0.171 0.000 2.134 58 F HA -0.118 4.357 4.527 -0.087 0.000 0.299 58 F C 2.985 178.749 175.800 -0.059 0.000 1.097 58 F CA 1.447 59.348 58.000 -0.165 0.000 1.264 58 F CB -0.595 38.193 39.000 -0.352 0.000 1.001 58 F HN 0.254 nan 8.300 nan 0.000 0.479 59 S N 0.080 115.854 115.700 0.123 0.000 2.368 59 S HA -0.190 4.169 4.470 -0.186 0.000 0.225 59 S C 2.047 176.677 174.600 0.050 0.000 1.030 59 S CA 1.617 59.856 58.200 0.066 0.000 0.999 59 S CB -0.362 62.839 63.200 0.001 0.000 0.844 59 S HN 0.326 nan 8.310 nan 0.000 0.459 60 N N 1.202 119.913 118.700 0.018 0.000 2.223 60 N HA 0.006 4.635 4.740 -0.186 0.000 0.185 60 N C 1.335 176.871 175.510 0.043 0.000 1.016 60 N CA 0.821 53.876 53.050 0.009 0.000 0.863 60 N CB -0.237 38.236 38.487 -0.024 0.000 0.983 60 N HN 0.370 nan 8.380 nan 0.000 0.429 61 R N 0.190 120.742 120.500 0.088 0.000 2.393 61 R HA 0.327 4.556 4.340 -0.186 0.000 0.244 61 R C 1.479 177.953 176.300 0.291 0.000 0.920 61 R CA 0.014 56.208 56.100 0.157 0.000 1.076 61 R CB -0.228 30.192 30.300 0.199 0.000 1.119 61 R HN 0.110 nan 8.270 nan 0.000 0.524 62 A N 1.531 124.490 122.820 0.232 0.000 1.948 62 A HA -0.176 4.032 4.320 -0.186 0.000 0.220 62 A C 1.777 179.507 177.584 0.243 0.000 1.177 62 A CA 1.326 53.511 52.037 0.246 0.000 0.636 62 A CB -0.081 19.002 19.000 0.137 0.000 0.815 62 A HN 0.098 nan 8.150 nan 0.000 0.449 63 E N 0.207 120.504 120.200 0.162 0.000 2.274 63 E HA -0.112 4.127 4.350 -0.186 0.000 0.194 63 E C 1.214 177.882 176.600 0.114 0.000 0.996 63 E CA 0.882 57.355 56.400 0.123 0.000 0.840 63 E CB -0.333 29.412 29.700 0.075 0.000 0.772 63 E HN 0.584 nan 8.360 nan 0.000 0.491 64 D N -0.060 120.404 120.400 0.107 0.000 2.117 64 D HA -0.110 4.419 4.640 -0.186 0.000 0.198 64 D C 1.750 178.031 176.300 -0.032 0.000 0.982 64 D CA 0.750 54.749 54.000 -0.001 0.000 0.828 64 D CB -0.326 40.422 40.800 -0.087 0.000 0.967 64 D HN 0.183 nan 8.370 nan 0.000 0.464 65 F N 0.919 120.914 119.950 0.076 0.000 2.163 65 F HA 0.027 4.431 4.527 -0.205 0.000 0.297 65 F C 2.563 178.415 175.800 0.087 0.000 1.094 65 F CA 0.738 58.793 58.000 0.091 0.000 1.290 65 F CB -0.190 38.882 39.000 0.118 0.000 1.017 65 F HN -0.210 nan 8.300 nan 0.000 0.483 66 R N 0.465 121.124 120.500 0.266 0.000 2.120 66 R HA -0.149 4.080 4.340 -0.186 0.000 0.234 66 R C 1.926 178.303 176.300 0.129 0.000 1.123 66 R CA 1.220 57.430 56.100 0.182 0.000 0.975 66 R CB -0.254 30.134 30.300 0.147 0.000 0.866 66 R HN 0.245 nan 8.270 nan 0.000 0.446 67 K N 0.241 120.699 120.400 0.097 0.000 2.280 67 K HA -0.077 4.132 4.320 -0.186 0.000 0.202 67 K C 1.412 178.049 176.600 0.062 0.000 1.047 67 K CA 0.835 57.160 56.287 0.064 0.000 0.942 67 K CB 0.119 32.641 32.500 0.037 0.000 0.739 67 K HN 0.216 nan 8.250 nan 0.000 0.457 68 L N -0.590 120.676 121.223 0.072 0.000 2.607 68 L HA 0.189 4.418 4.340 -0.186 0.000 0.228 68 L C 0.838 177.770 176.870 0.102 0.000 1.123 68 L CA 0.059 54.939 54.840 0.067 0.000 0.890 68 L CB 0.143 42.224 42.059 0.038 0.000 1.103 68 L HN 0.308 nan 8.230 nan 0.000 0.468 69 G N 0.481 109.361 108.800 0.133 0.000 2.212 69 G HA2 -0.285 3.563 3.960 -0.186 0.000 0.255 69 G HA3 -0.285 3.563 3.960 -0.186 0.000 0.255 69 G C -0.156 174.881 174.900 0.228 0.000 1.062 69 G CA 0.103 45.301 45.100 0.163 0.000 0.815 69 G HN 0.367 nan 8.290 nan 0.000 0.497 70 C N 0.697 120.147 119.300 0.250 0.000 2.408 70 C HA 0.779 5.127 4.460 -0.186 0.000 0.321 70 C C -0.106 175.032 174.990 0.246 0.000 1.245 70 C CA -0.920 58.284 59.018 0.309 0.000 1.523 70 C CB 1.256 29.242 27.740 0.410 0.000 2.178 70 C HN 0.441 nan 8.230 nan 0.000 0.488 71 E N 3.680 123.970 120.200 0.149 0.000 2.179 71 E HA 0.462 4.701 4.350 -0.186 0.000 0.275 71 E C -0.875 175.653 176.600 -0.120 0.000 0.945 71 E CA -0.333 56.095 56.400 0.047 0.000 0.792 71 E CB 2.138 31.866 29.700 0.046 0.000 1.125 71 E HN 0.565 nan 8.360 nan 0.000 0.397 72 V N 4.189 124.013 119.914 -0.151 0.000 2.394 72 V HA 0.409 4.418 4.120 -0.186 0.000 0.282 72 V C 0.014 175.972 176.094 -0.228 0.000 1.031 72 V CA -0.573 61.570 62.300 -0.261 0.000 0.881 72 V CB 0.848 32.481 31.823 -0.317 0.000 0.982 72 V HN 0.419 nan 8.190 nan 0.000 0.451 73 L N 4.371 125.401 121.223 -0.322 0.000 2.410 73 L HA 0.808 5.036 4.340 -0.186 0.000 0.270 73 L C 0.440 176.882 176.870 -0.713 0.000 0.983 73 L CA -0.473 54.124 54.840 -0.405 0.000 0.822 73 L CB 2.037 43.840 42.059 -0.428 0.000 1.285 73 L HN 0.722 nan 8.230 nan 0.000 0.409 74 G N 1.169 109.475 108.800 -0.823 0.000 2.417 74 G HA2 0.661 4.510 3.960 -0.186 0.000 0.334 74 G HA3 0.661 4.510 3.960 -0.186 0.000 0.334 74 G C -1.448 172.997 174.900 -0.758 0.000 1.150 74 G CA -0.628 43.653 45.100 -1.365 0.000 0.923 74 G HN 0.420 nan 8.290 nan 0.000 0.485 75 V N 0.403 119.898 119.914 -0.698 0.000 2.924 75 V HA 0.817 4.826 4.120 -0.186 0.000 0.300 75 V C -0.510 175.204 176.094 -0.634 0.000 1.227 75 V CA 0.102 62.056 62.300 -0.578 0.000 0.954 75 V CB 1.904 33.232 31.823 -0.825 0.000 1.055 75 V HN 1.564 nan 8.190 nan 0.000 0.429 76 S N 3.898 119.293 115.700 -0.507 0.000 2.697 76 S HA 0.576 4.934 4.470 -0.186 0.000 0.289 76 S C 0.704 175.193 174.600 -0.185 0.000 1.149 76 S CA -0.004 57.880 58.200 -0.527 0.000 0.850 76 S CB 1.309 63.932 63.200 -0.960 0.000 1.151 76 S HN 2.042 nan 8.310 nan 0.000 0.491 77 V N -1.554 118.275 119.914 -0.142 0.000 3.305 77 V HA 0.170 4.179 4.120 -0.186 0.000 0.269 77 V C 0.304 176.332 176.094 -0.110 0.000 1.157 77 V CA 0.521 62.767 62.300 -0.090 0.000 1.157 77 V CB -1.340 30.444 31.823 -0.066 0.000 0.772 77 V HN 0.738 nan 8.190 nan 0.000 0.498 78 D N 2.411 122.734 120.400 -0.128 0.000 2.382 78 D HA 0.208 4.737 4.640 -0.186 0.000 0.240 78 D C 0.750 176.822 176.300 -0.380 0.000 1.146 78 D CA 0.908 54.798 54.000 -0.182 0.000 0.897 78 D CB 1.582 42.322 40.800 -0.100 0.000 1.197 78 D HN 0.620 nan 8.370 nan 0.000 0.432 79 S N 0.634 116.173 115.700 -0.268 0.000 2.634 79 S HA -0.041 4.318 4.470 -0.186 0.000 0.261 79 S C 1.232 175.549 174.600 -0.471 0.000 1.271 79 S CA -0.512 57.529 58.200 -0.266 0.000 0.985 79 S CB 1.261 64.452 63.200 -0.015 0.000 0.968 79 S HN 0.524 nan 8.310 nan 0.000 0.568 80 Q N 0.191 119.710 119.800 -0.468 0.000 2.297 80 Q HA -0.081 4.148 4.340 -0.186 0.000 0.204 80 Q C 1.413 177.206 176.000 -0.346 0.000 0.962 80 Q CA 1.346 56.846 55.803 -0.505 0.000 0.879 80 Q CB -0.698 27.511 28.738 -0.882 0.000 0.947 80 Q HN 0.771 nan 8.270 nan 0.000 0.462 81 F N 1.926 121.805 119.950 -0.118 0.000 2.293 81 F HA 0.007 4.424 4.527 -0.185 0.000 0.297 81 F C 2.413 178.309 175.800 0.159 0.000 1.089 81 F CA 1.427 59.488 58.000 0.103 0.000 1.377 81 F CB -0.487 38.544 39.000 0.050 0.000 1.051 81 F HN 0.015 nan 8.300 nan 0.000 0.511 82 T N -1.497 113.214 114.554 0.261 0.000 2.737 82 T HA -0.151 4.087 4.350 -0.186 0.000 0.265 82 T C 1.738 176.671 174.700 0.390 0.000 1.038 82 T CA 1.475 63.752 62.100 0.295 0.000 1.144 82 T CB -0.335 68.635 68.868 0.170 0.000 0.866 82 T HN 0.188 nan 8.240 nan 0.000 0.434 83 H N 0.845 120.062 119.070 0.245 0.000 2.319 83 H HA -0.023 4.426 4.556 -0.178 0.000 0.297 83 H C 2.205 177.684 175.328 0.252 0.000 1.097 83 H CA 1.056 57.258 56.048 0.256 0.000 1.285 83 H CB -0.919 28.948 29.762 0.175 0.000 1.368 83 H HN 0.157 nan 8.280 nan 0.000 0.495 84 L N 0.751 122.209 121.223 0.392 0.000 2.046 84 L HA -0.071 4.157 4.340 -0.186 0.000 0.208 84 L C 2.455 179.495 176.870 0.285 0.000 1.077 84 L CA 1.839 56.859 54.840 0.301 0.000 0.747 84 L CB -1.000 41.258 42.059 0.331 0.000 0.896 84 L HN 0.223 nan 8.230 nan 0.000 0.432 85 A N -1.427 121.609 122.820 0.360 0.000 1.940 85 A HA -0.274 3.934 4.320 -0.186 0.000 0.219 85 A C 2.134 179.997 177.584 0.465 0.000 1.176 85 A CA 1.755 54.028 52.037 0.394 0.000 0.631 85 A CB -1.355 17.913 19.000 0.447 0.000 0.814 85 A HN 0.715 nan 8.150 nan 0.000 0.446 86 W N 0.510 121.881 121.300 0.119 0.000 2.381 86 W HA -0.074 4.484 4.660 -0.169 0.000 0.301 86 W C 1.875 178.319 176.519 -0.124 0.000 1.205 86 W CA 1.079 58.247 57.345 -0.294 0.000 1.285 86 W CB -0.642 28.419 29.460 -0.664 0.000 1.133 86 W HN 0.320 nan 8.180 nan 0.000 0.521 87 I N 1.042 121.640 120.570 0.047 0.000 2.264 87 I HA -0.350 3.708 4.170 -0.186 0.000 0.248 87 I C 1.440 177.556 176.117 -0.002 0.000 1.111 87 I CA 1.394 62.659 61.300 -0.060 0.000 1.382 87 I CB -0.605 37.390 38.000 -0.009 0.000 1.060 87 I HN -0.108 nan 8.210 nan 0.000 0.418 88 N N 0.419 119.171 118.700 0.086 0.000 2.434 88 N HA 0.022 4.651 4.740 -0.186 0.000 0.196 88 N C -0.181 175.401 175.510 0.120 0.000 1.183 88 N CA 0.418 53.524 53.050 0.093 0.000 0.849 88 N CB 0.009 38.567 38.487 0.119 0.000 0.992 88 N HN 0.215 nan 8.380 nan 0.000 0.460 89 T N 2.050 116.685 114.554 0.135 0.000 2.771 89 T HA 0.348 4.587 4.350 -0.186 0.000 0.281 89 T C -2.579 172.169 174.700 0.080 0.000 0.982 89 T CA -1.520 60.685 62.100 0.175 0.000 0.978 89 T CB 2.242 71.321 68.868 0.353 0.000 0.930 89 T HN -0.091 nan 8.240 nan 0.000 0.447 90 P HA 0.185 nan 4.420 nan 0.000 0.266 90 P C 0.786 178.100 177.300 0.024 0.000 1.195 90 P CA -0.279 62.842 63.100 0.035 0.000 0.768 90 P CB 0.680 32.408 31.700 0.046 0.000 0.838 91 R N 2.864 123.353 120.500 -0.019 0.000 2.117 91 R HA -0.181 4.048 4.340 -0.186 0.000 0.243 91 R C 1.850 178.160 176.300 0.017 0.000 1.143 91 R CA 1.408 57.490 56.100 -0.030 0.000 0.968 91 R CB -0.356 29.910 30.300 -0.056 0.000 0.863 91 R HN 0.545 nan 8.270 nan 0.000 0.444 92 K N 0.805 121.223 120.400 0.029 0.000 2.362 92 K HA -0.120 4.089 4.320 -0.186 0.000 0.200 92 K C 0.764 177.407 176.600 0.072 0.000 1.046 92 K CA 1.220 57.534 56.287 0.044 0.000 0.952 92 K CB 0.063 32.584 32.500 0.035 0.000 0.753 92 K HN 0.374 nan 8.250 nan 0.000 0.466 93 E N 0.251 120.506 120.200 0.091 0.000 2.463 93 E HA 0.123 4.362 4.350 -0.186 0.000 0.193 93 E C 0.266 176.977 176.600 0.184 0.000 1.041 93 E CA 0.189 56.667 56.400 0.129 0.000 0.879 93 E CB 0.371 30.152 29.700 0.135 0.000 0.997 93 E HN 0.549 nan 8.360 nan 0.000 0.478 94 G N 1.073 109.977 108.800 0.173 0.000 2.159 94 G HA2 -0.212 3.636 3.960 -0.186 0.000 0.227 94 G HA3 -0.212 3.636 3.960 -0.186 0.000 0.227 94 G C 0.491 175.573 174.900 0.303 0.000 0.986 94 G CA -0.324 44.921 45.100 0.243 0.000 0.651 94 G HN 0.459 nan 8.290 nan 0.000 0.523 95 G N -1.045 107.845 108.800 0.150 0.000 2.543 95 G HA2 0.607 4.456 3.960 -0.186 0.000 0.290 95 G HA3 0.607 4.456 3.960 -0.186 0.000 0.290 95 G C 1.086 175.714 174.900 -0.454 0.000 1.310 95 G CA -0.320 44.754 45.100 -0.044 0.000 1.025 95 G HN 0.437 nan 8.290 nan 0.000 0.502 96 L N 0.122 120.885 121.223 -0.766 0.000 2.408 96 L HA 0.281 4.510 4.340 -0.186 0.000 0.215 96 L C 1.682 178.346 176.870 -0.343 0.000 1.081 96 L CA 0.749 55.171 54.840 -0.696 0.000 0.840 96 L CB -0.701 40.827 42.059 -0.886 0.000 1.002 96 L HN 0.961 nan 8.230 nan 0.000 0.468 97 G N 0.579 109.241 108.800 -0.230 0.000 2.804 97 G HA2 -0.209 3.640 3.960 -0.186 0.000 0.230 97 G HA3 -0.209 3.640 3.960 -0.186 0.000 0.230 97 G C -2.659 172.168 174.900 -0.123 0.000 1.386 97 G CA -1.005 44.019 45.100 -0.127 0.000 0.875 97 G HN 0.027 nan 8.290 nan 0.000 0.557 98 P HA 0.444 nan 4.420 nan 0.000 0.267 98 P C 0.096 177.350 177.300 -0.075 0.000 1.200 98 P CA 0.056 63.119 63.100 -0.062 0.000 0.772 98 P CB 0.444 32.120 31.700 -0.039 0.000 0.855 99 L N 2.097 123.281 121.223 -0.065 0.000 2.354 99 L HA 0.398 4.627 4.340 -0.186 0.000 0.264 99 L C 1.166 178.018 176.870 -0.029 0.000 1.008 99 L CA -0.454 54.348 54.840 -0.063 0.000 0.819 99 L CB 2.004 44.010 42.059 -0.089 0.000 1.339 99 L HN 0.355 nan 8.230 nan 0.000 0.420 100 N N 1.506 120.199 118.700 -0.011 0.000 2.235 100 N HA 0.233 4.862 4.740 -0.186 0.000 0.209 100 N C -0.643 174.881 175.510 0.023 0.000 1.122 100 N CA -0.050 53.008 53.050 0.013 0.000 0.845 100 N CB 0.513 39.017 38.487 0.028 0.000 1.004 100 N HN 0.453 nan 8.380 nan 0.000 0.499 101 I N -2.698 117.876 120.570 0.007 0.000 2.828 101 I HA 0.644 4.703 4.170 -0.186 0.000 0.302 101 I C -2.888 173.211 176.117 -0.029 0.000 1.101 101 I CA -2.701 58.599 61.300 -0.000 0.000 1.031 101 I CB 1.805 39.810 38.000 0.010 0.000 1.231 101 I HN -0.245 nan 8.210 nan 0.000 0.427 102 P HA 0.261 nan 4.420 nan 0.000 0.271 102 P C -1.080 176.146 177.300 -0.122 0.000 1.216 102 P CA -0.148 62.928 63.100 -0.041 0.000 0.776 102 P CB 0.662 32.362 31.700 -0.001 0.000 0.881 103 L N 4.101 125.257 121.223 -0.112 0.000 2.345 103 L HA 0.326 4.555 4.340 -0.186 0.000 0.274 103 L C -1.053 175.765 176.870 -0.087 0.000 0.999 103 L CA -0.528 54.184 54.840 -0.213 0.000 0.849 103 L CB 0.728 42.593 42.059 -0.322 0.000 1.220 103 L HN 0.159 nan 8.230 nan 0.000 0.422 104 L N 3.849 125.001 121.223 -0.118 0.000 2.371 104 L HA 0.668 4.896 4.340 -0.186 0.000 0.272 104 L C 0.465 177.399 176.870 0.108 0.000 1.124 104 L CA 0.066 54.880 54.840 -0.044 0.000 0.816 104 L CB 1.274 43.215 42.059 -0.196 0.000 1.129 104 L HN 0.681 nan 8.230 nan 0.000 0.448 105 A N 1.374 124.216 122.820 0.038 0.000 2.260 105 A HA 0.465 4.673 4.320 -0.186 0.000 0.308 105 A C -0.285 177.253 177.584 -0.077 0.000 1.254 105 A CA -0.344 51.656 52.037 -0.062 0.000 0.874 105 A CB 0.128 19.005 19.000 -0.205 0.000 1.153 105 A HN 0.675 nan 8.150 nan 0.000 0.527 106 D N 3.014 123.368 120.400 -0.077 0.000 2.930 106 D HA 0.286 4.814 4.640 -0.186 0.000 0.304 106 D C 0.859 177.133 176.300 -0.043 0.000 1.298 106 D CA -0.175 53.798 54.000 -0.045 0.000 0.949 106 D CB 0.222 41.013 40.800 -0.015 0.000 1.013 106 D HN 0.109 nan 8.370 nan 0.000 0.510 107 V N 0.626 120.505 119.914 -0.058 0.000 2.490 107 V HA -0.190 3.818 4.120 -0.186 0.000 0.250 107 V C 2.579 178.656 176.094 -0.029 0.000 1.061 107 V CA 2.227 64.496 62.300 -0.051 0.000 1.064 107 V CB -0.808 30.982 31.823 -0.055 0.000 0.670 107 V HN 0.648 nan 8.190 nan 0.000 0.461 108 T N -3.006 111.537 114.554 -0.017 0.000 3.085 108 T HA -0.068 4.171 4.350 -0.186 0.000 0.263 108 T C 1.316 176.016 174.700 -0.001 0.000 1.127 108 T CA 0.610 62.706 62.100 -0.007 0.000 1.103 108 T CB -0.127 68.742 68.868 0.001 0.000 0.921 108 T HN 0.352 nan 8.240 nan 0.000 0.510 109 R N -0.847 119.655 120.500 0.003 0.000 3.954 109 R HA -0.152 4.077 4.340 -0.186 0.000 0.422 109 R C 1.273 177.591 176.300 0.031 0.000 1.091 109 R CA 0.979 57.087 56.100 0.012 0.000 1.168 109 R CB -2.152 28.147 30.300 -0.003 0.000 1.752 109 R HN 0.429 nan 8.270 nan 0.000 0.547 110 R N 0.776 121.300 120.500 0.040 0.000 2.081 110 R HA 0.032 4.261 4.340 -0.186 0.000 0.235 110 R C 1.438 177.801 176.300 0.104 0.000 1.131 110 R CA 1.827 57.960 56.100 0.056 0.000 0.960 110 R CB -0.365 29.968 30.300 0.054 0.000 0.856 110 R HN 0.298 nan 8.270 nan 0.000 0.436 111 L N -0.092 121.217 121.223 0.144 0.000 2.027 111 L HA -0.043 4.185 4.340 -0.186 0.000 0.206 111 L C 2.339 179.377 176.870 0.279 0.000 1.074 111 L CA 1.920 56.918 54.840 0.263 0.000 0.745 111 L CB -0.890 41.287 42.059 0.196 0.000 0.898 111 L HN 0.105 nan 8.230 nan 0.000 0.433 112 S N -0.737 115.071 115.700 0.181 0.000 2.370 112 S HA -0.221 4.138 4.470 -0.186 0.000 0.226 112 S C 1.904 176.454 174.600 -0.084 0.000 1.033 112 S CA 1.412 59.565 58.200 -0.078 0.000 1.011 112 S CB -0.288 62.899 63.200 -0.021 0.000 0.852 112 S HN 0.484 nan 8.310 nan 0.000 0.457 113 E N 0.746 120.940 120.200 -0.009 0.000 2.072 113 E HA -0.131 4.108 4.350 -0.186 0.000 0.191 113 E C 1.574 178.154 176.600 -0.033 0.000 0.985 113 E CA 1.072 57.461 56.400 -0.019 0.000 0.801 113 E CB -0.104 29.594 29.700 -0.004 0.000 0.750 113 E HN 0.335 nan 8.360 nan 0.000 0.452 114 D N -0.230 120.169 120.400 -0.001 0.000 2.178 114 D HA -0.135 4.394 4.640 -0.186 0.000 0.201 114 D C 1.036 177.185 176.300 -0.252 0.000 0.980 114 D CA 1.072 55.025 54.000 -0.079 0.000 0.842 114 D CB -0.014 40.782 40.800 -0.007 0.000 0.948 114 D HN 0.251 nan 8.370 nan 0.000 0.472 115 Y N -0.210 119.943 120.300 -0.245 0.000 2.466 115 Y HA 0.270 4.711 4.550 -0.181 0.000 0.272 115 Y C 1.626 177.366 175.900 -0.267 0.000 1.169 115 Y CA 0.171 58.013 58.100 -0.431 0.000 1.285 115 Y CB 0.403 38.387 38.460 -0.794 0.000 1.078 115 Y HN -0.036 nan 8.280 nan 0.000 0.523 116 G N 0.762 109.507 108.800 -0.091 0.000 2.249 116 G HA2 -0.290 3.559 3.960 -0.186 0.000 0.273 116 G HA3 -0.290 3.559 3.960 -0.186 0.000 0.273 116 G C 0.641 175.550 174.900 0.016 0.000 1.036 116 G CA 0.752 45.837 45.100 -0.026 0.000 0.824 116 G HN 0.588 nan 8.290 nan 0.000 0.504 117 V N -3.197 116.684 119.914 -0.055 0.000 3.427 117 V HA 0.651 4.659 4.120 -0.186 0.000 0.305 117 V C 0.946 177.073 176.094 0.054 0.000 1.412 117 V CA -0.169 62.140 62.300 0.015 0.000 1.086 117 V CB 0.439 32.187 31.823 -0.125 0.000 0.964 117 V HN 0.393 nan 8.190 nan 0.000 0.439 118 L N 2.321 123.547 121.223 0.004 0.000 2.410 118 L HA 0.348 4.576 4.340 -0.186 0.000 0.273 118 L C 0.562 177.449 176.870 0.028 0.000 1.152 118 L CA 0.232 55.066 54.840 -0.009 0.000 0.855 118 L CB 0.781 42.827 42.059 -0.022 0.000 1.129 118 L HN 0.354 nan 8.230 nan 0.000 0.463 119 K N 3.434 123.774 120.400 -0.100 0.000 2.183 119 K HA 0.103 4.312 4.320 -0.186 0.000 0.272 119 K C 0.819 177.376 176.600 -0.071 0.000 1.113 119 K CA -0.052 56.137 56.287 -0.163 0.000 0.949 119 K CB 0.501 32.642 32.500 -0.598 0.000 1.365 119 K HN 0.840 nan 8.250 nan 0.000 0.420 120 T N 2.339 116.894 114.554 0.001 0.000 2.653 120 T HA -0.200 4.038 4.350 -0.186 0.000 0.268 120 T C 1.067 175.760 174.700 -0.012 0.000 1.035 120 T CA 2.173 64.272 62.100 -0.002 0.000 1.154 120 T CB -0.214 68.664 68.868 0.017 0.000 0.862 120 T HN 0.797 nan 8.240 nan 0.000 0.441 121 D N 0.789 121.185 120.400 -0.007 0.000 2.348 121 D HA -0.073 4.455 4.640 -0.186 0.000 0.216 121 D C 1.462 177.748 176.300 -0.024 0.000 0.970 121 D CA 0.822 54.816 54.000 -0.009 0.000 0.889 121 D CB -0.283 40.519 40.800 0.003 0.000 0.912 121 D HN 0.492 nan 8.370 nan 0.000 0.524 122 E N -1.085 119.087 120.200 -0.046 0.000 2.485 122 E HA 0.259 4.497 4.350 -0.186 0.000 0.213 122 E C 1.048 177.614 176.600 -0.057 0.000 0.923 122 E CA 0.247 56.615 56.400 -0.053 0.000 1.054 122 E CB 0.809 30.468 29.700 -0.070 0.000 1.077 122 E HN 0.282 nan 8.360 nan 0.000 0.509 123 G N 2.750 111.515 108.800 -0.060 0.000 2.160 123 G HA2 -0.269 3.580 3.960 -0.186 0.000 0.251 123 G HA3 -0.269 3.580 3.960 -0.186 0.000 0.251 123 G C 0.240 175.101 174.900 -0.066 0.000 1.008 123 G CA 0.813 45.881 45.100 -0.052 0.000 0.724 123 G HN 0.375 nan 8.290 nan 0.000 0.514 124 I N -2.881 117.632 120.570 -0.096 0.000 2.740 124 I HA 0.897 4.955 4.170 -0.186 0.000 0.303 124 I C 0.321 176.361 176.117 -0.127 0.000 1.044 124 I CA -1.188 60.051 61.300 -0.103 0.000 1.064 124 I CB 2.167 40.104 38.000 -0.104 0.000 1.249 124 I HN 0.354 nan 8.210 nan 0.000 0.433 125 A N 3.853 126.627 122.820 -0.075 0.000 2.354 125 A HA 0.503 4.712 4.320 -0.186 0.000 0.269 125 A C -0.736 176.839 177.584 -0.015 0.000 1.109 125 A CA -0.134 51.882 52.037 -0.035 0.000 0.800 125 A CB 0.117 19.157 19.000 0.066 0.000 1.045 125 A HN 0.643 nan 8.150 nan 0.000 0.489 126 Y N 0.409 120.734 120.300 0.041 0.000 2.258 126 Y HA 0.179 4.615 4.550 -0.190 0.000 0.345 126 Y C 1.441 177.420 175.900 0.131 0.000 1.303 126 Y CA 0.424 58.569 58.100 0.075 0.000 1.537 126 Y CB 0.538 39.027 38.460 0.048 0.000 1.383 126 Y HN 0.581 nan 8.280 nan 0.000 0.606 127 R N 1.290 122.008 120.500 0.364 0.000 4.154 127 R HA 0.174 4.403 4.340 -0.186 0.000 0.186 127 R C -0.145 176.292 176.300 0.228 0.000 1.750 127 R CA -0.088 56.193 56.100 0.301 0.000 1.431 127 R CB -0.858 29.594 30.300 0.253 0.000 1.383 127 R HN 0.674 nan 8.270 nan 0.000 0.788 128 G N 1.715 110.669 108.800 0.256 0.000 2.322 128 G HA2 0.421 4.269 3.960 -0.186 0.000 0.309 128 G HA3 0.421 4.269 3.960 -0.186 0.000 0.309 128 G C -0.901 174.061 174.900 0.103 0.000 1.121 128 G CA -0.534 44.623 45.100 0.095 0.000 0.886 128 G HN 0.360 nan 8.290 nan 0.000 0.447 129 L N 2.193 123.273 121.223 -0.239 0.000 2.365 129 L HA 0.843 5.072 4.340 -0.186 0.000 0.273 129 L C -1.474 175.116 176.870 -0.468 0.000 1.000 129 L CA -0.984 53.791 54.840 -0.109 0.000 0.819 129 L CB 1.489 43.564 42.059 0.026 0.000 1.284 129 L HN 0.401 nan 8.230 nan 0.000 0.418 130 F N 4.931 124.951 119.950 0.117 0.000 2.540 130 F HA 0.548 4.964 4.527 -0.184 0.000 0.317 130 F C -0.228 175.612 175.800 0.068 0.000 1.104 130 F CA -0.493 57.578 58.000 0.118 0.000 0.913 130 F CB 1.980 41.092 39.000 0.186 0.000 1.170 130 F HN 0.191 nan 8.300 nan 0.000 0.450 131 I N 4.762 125.451 120.570 0.198 0.000 2.362 131 I HA 0.435 4.494 4.170 -0.186 0.000 0.289 131 I C -0.729 175.412 176.117 0.041 0.000 0.994 131 I CA -0.416 60.962 61.300 0.130 0.000 1.158 131 I CB 1.327 39.408 38.000 0.134 0.000 1.315 131 I HN 0.427 nan 8.210 nan 0.000 0.451 132 I N 5.532 126.106 120.570 0.006 0.000 2.433 132 I HA 0.248 4.306 4.170 -0.186 0.000 0.292 132 I C -0.196 175.654 176.117 -0.445 0.000 1.001 132 I CA -0.762 60.470 61.300 -0.115 0.000 1.119 132 I CB 1.676 39.681 38.000 0.007 0.000 1.289 132 I HN 0.570 nan 8.210 nan 0.000 0.438 133 D N 4.117 124.148 120.400 -0.615 0.000 2.440 133 D HA 0.133 4.661 4.640 -0.186 0.000 0.269 133 D C 1.324 177.287 176.300 -0.561 0.000 1.249 133 D CA -0.481 52.820 54.000 -1.165 0.000 1.055 133 D CB 0.460 40.799 40.800 -0.769 0.000 1.104 133 D HN 0.579 nan 8.370 nan 0.000 0.561 134 G N -1.385 107.188 108.800 -0.378 0.000 2.598 134 G HA2 -0.174 3.674 3.960 -0.186 0.000 0.215 134 G HA3 -0.174 3.674 3.960 -0.186 0.000 0.215 134 G C 1.041 175.909 174.900 -0.054 0.000 1.131 134 G CA 0.093 45.146 45.100 -0.079 0.000 0.785 134 G HN 0.444 nan 8.290 nan 0.000 0.539 135 K N -0.277 120.074 120.400 -0.082 0.000 2.404 135 K HA 0.274 4.483 4.320 -0.186 0.000 0.194 135 K C 1.496 178.061 176.600 -0.060 0.000 1.023 135 K CA 0.342 56.597 56.287 -0.052 0.000 1.094 135 K CB 0.505 32.981 32.500 -0.040 0.000 0.841 135 K HN 0.231 nan 8.250 nan 0.000 0.523 136 G N 1.335 110.085 108.800 -0.083 0.000 2.136 136 G HA2 -0.224 3.625 3.960 -0.186 0.000 0.242 136 G HA3 -0.224 3.625 3.960 -0.186 0.000 0.242 136 G C 0.034 174.897 174.900 -0.062 0.000 0.989 136 G CA -0.059 45.003 45.100 -0.062 0.000 0.682 136 G HN 0.114 nan 8.290 nan 0.000 0.522 137 V N 1.113 120.973 119.914 -0.091 0.000 2.509 137 V HA 0.610 4.619 4.120 -0.186 0.000 0.284 137 V C 0.804 176.846 176.094 -0.087 0.000 1.047 137 V CA -0.857 61.399 62.300 -0.074 0.000 0.952 137 V CB 1.668 33.451 31.823 -0.067 0.000 0.988 137 V HN 0.429 nan 8.190 nan 0.000 0.469 138 L N 6.432 127.631 121.223 -0.040 0.000 2.410 138 L HA 0.356 4.585 4.340 -0.186 0.000 0.273 138 L C 1.109 177.934 176.870 -0.076 0.000 1.144 138 L CA 0.716 55.550 54.840 -0.011 0.000 0.863 138 L CB 0.389 42.483 42.059 0.057 0.000 1.140 138 L HN 0.533 nan 8.230 nan 0.000 0.463 139 R N 2.472 122.864 120.500 -0.180 0.000 2.394 139 R HA 0.319 4.547 4.340 -0.186 0.000 0.220 139 R C -0.189 175.908 176.300 -0.338 0.000 0.887 139 R CA 0.084 55.943 56.100 -0.402 0.000 1.034 139 R CB 0.267 29.968 30.300 -0.999 0.000 1.179 139 R HN 0.637 nan 8.270 nan 0.000 0.561 140 Q N 0.390 120.114 119.800 -0.127 0.000 2.353 140 Q HA 0.474 4.703 4.340 -0.186 0.000 0.275 140 Q C -1.579 174.461 176.000 0.067 0.000 1.029 140 Q CA -0.501 55.314 55.803 0.020 0.000 0.848 140 Q CB 2.606 31.395 28.738 0.085 0.000 1.390 140 Q HN 0.050 nan 8.270 nan 0.000 0.401 141 I N 1.572 122.162 120.570 0.033 0.000 2.533 141 I HA 0.417 4.475 4.170 -0.186 0.000 0.290 141 I C -0.654 175.382 176.117 -0.136 0.000 1.056 141 I CA -0.424 60.807 61.300 -0.116 0.000 1.057 141 I CB 2.541 40.545 38.000 0.006 0.000 1.240 141 I HN 0.386 nan 8.210 nan 0.000 0.423 142 T N 5.432 119.830 114.554 -0.260 0.000 2.881 142 T HA 0.559 4.798 4.350 -0.186 0.000 0.291 142 T C -0.728 173.879 174.700 -0.155 0.000 0.990 142 T CA -0.470 61.555 62.100 -0.126 0.000 0.976 142 T CB 1.705 70.548 68.868 -0.041 0.000 0.970 142 T HN 0.175 nan 8.240 nan 0.000 0.438 143 V N 4.256 124.114 119.914 -0.092 0.000 2.525 143 V HA 0.547 4.555 4.120 -0.186 0.000 0.299 143 V C -0.689 175.388 176.094 -0.029 0.000 1.034 143 V CA -1.078 61.186 62.300 -0.061 0.000 0.863 143 V CB 1.961 33.737 31.823 -0.079 0.000 0.999 143 V HN 0.725 nan 8.190 nan 0.000 0.423 144 N N 2.178 120.895 118.700 0.028 0.000 2.361 144 N HA 0.413 5.042 4.740 -0.186 0.000 0.302 144 N C -0.522 175.040 175.510 0.085 0.000 1.074 144 N CA -0.617 52.459 53.050 0.044 0.000 0.850 144 N CB 1.471 40.008 38.487 0.082 0.000 1.228 144 N HN 0.743 nan 8.380 nan 0.000 0.491 145 D N 0.423 120.857 120.400 0.056 0.000 2.354 145 D HA 0.044 4.573 4.640 -0.186 0.000 0.238 145 D C 1.437 177.881 176.300 0.240 0.000 1.250 145 D CA -0.037 54.059 54.000 0.160 0.000 0.911 145 D CB 0.791 41.651 40.800 0.099 0.000 1.163 145 D HN 0.378 nan 8.370 nan 0.000 0.456 146 L N 1.435 122.835 121.223 0.294 0.000 2.043 146 L HA -0.114 4.114 4.340 -0.186 0.000 0.212 146 L C -0.559 176.413 176.870 0.169 0.000 1.075 146 L CA 0.876 55.845 54.840 0.215 0.000 0.752 146 L CB -1.603 40.554 42.059 0.164 0.000 0.891 146 L HN 0.479 nan 8.230 nan 0.000 0.432 147 P HA 0.034 nan 4.420 nan 0.000 0.245 147 P C -0.008 177.353 177.300 0.103 0.000 1.212 147 P CA 0.763 63.933 63.100 0.116 0.000 0.774 147 P CB 0.269 32.023 31.700 0.090 0.000 0.999 148 V N 0.071 120.047 119.914 0.103 0.000 2.531 148 V HA 0.576 4.585 4.120 -0.186 0.000 0.301 148 V C 0.773 176.918 176.094 0.086 0.000 1.034 148 V CA -0.873 61.475 62.300 0.080 0.000 0.865 148 V CB 1.639 33.499 31.823 0.062 0.000 0.995 148 V HN 0.031 nan 8.190 nan 0.000 0.424 149 G N 3.948 112.790 108.800 0.070 0.000 2.539 149 G HA2 0.461 4.310 3.960 -0.186 0.000 0.258 149 G HA3 0.461 4.310 3.960 -0.186 0.000 0.258 149 G C -0.004 174.920 174.900 0.040 0.000 1.202 149 G CA -0.407 44.730 45.100 0.062 0.000 0.851 149 G HN 0.675 nan 8.290 nan 0.000 0.556 150 R N -0.648 119.875 120.500 0.039 0.000 2.584 150 R HA 0.511 4.740 4.340 -0.186 0.000 0.253 150 R C 0.206 176.482 176.300 -0.039 0.000 1.251 150 R CA -0.309 55.807 56.100 0.027 0.000 1.129 150 R CB 0.552 30.899 30.300 0.080 0.000 1.239 150 R HN 0.479 nan 8.270 nan 0.000 0.595 151 S N -0.619 115.058 115.700 -0.038 0.000 2.552 151 S HA 0.195 4.553 4.470 -0.186 0.000 0.314 151 S C 0.707 175.230 174.600 -0.128 0.000 1.099 151 S CA -0.845 57.304 58.200 -0.086 0.000 1.070 151 S CB 1.553 64.736 63.200 -0.028 0.000 0.998 151 S HN 0.356 nan 8.310 nan 0.000 0.474 152 V N 4.403 124.135 119.914 -0.304 0.000 2.548 152 V HA -0.060 3.949 4.120 -0.186 0.000 0.249 152 V C 2.043 178.124 176.094 -0.021 0.000 1.055 152 V CA 1.645 63.734 62.300 -0.351 0.000 1.065 152 V CB -0.495 30.961 31.823 -0.611 0.000 0.681 152 V HN 0.806 nan 8.190 nan 0.000 0.462 153 D N 0.134 120.500 120.400 -0.057 0.000 2.123 153 D HA -0.214 4.314 4.640 -0.186 0.000 0.196 153 D C 2.181 178.497 176.300 0.026 0.000 0.992 153 D CA 1.709 55.694 54.000 -0.026 0.000 0.833 153 D CB 0.050 40.822 40.800 -0.048 0.000 0.954 153 D HN 0.493 nan 8.370 nan 0.000 0.455 154 E N 1.026 121.252 120.200 0.045 0.000 2.107 154 E HA -0.053 4.185 4.350 -0.186 0.000 0.191 154 E C 1.889 178.587 176.600 0.164 0.000 0.982 154 E CA 1.164 57.616 56.400 0.087 0.000 0.809 154 E CB -0.223 29.519 29.700 0.069 0.000 0.756 154 E HN 0.150 nan 8.360 nan 0.000 0.459 155 A N 0.517 123.478 122.820 0.234 0.000 1.902 155 A HA -0.145 4.064 4.320 -0.186 0.000 0.217 155 A C 2.169 180.022 177.584 0.448 0.000 1.181 155 A CA 1.543 53.807 52.037 0.378 0.000 0.623 155 A CB -0.778 18.533 19.000 0.519 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 L N -0.235 121.192 121.223 0.339 0.000 2.056 156 L HA -0.079 4.150 4.340 -0.186 0.000 0.207 156 L C 2.437 179.340 176.870 0.054 0.000 1.078 156 L CA 2.266 57.099 54.840 -0.012 0.000 0.749 156 L CB -0.615 41.244 42.059 -0.333 0.000 0.901 156 L HN 0.470 nan 8.230 nan 0.000 0.433 157 R N -0.711 119.844 120.500 0.091 0.000 2.083 157 R HA -0.169 4.060 4.340 -0.186 0.000 0.237 157 R C 2.273 178.700 176.300 0.211 0.000 1.137 157 R CA 1.994 58.172 56.100 0.129 0.000 0.951 157 R CB -0.372 29.988 30.300 0.100 0.000 0.851 157 R HN 0.436 nan 8.270 nan 0.000 0.434 158 L N -0.007 121.351 121.223 0.225 0.000 2.056 158 L HA -0.148 4.080 4.340 -0.186 0.000 0.207 158 L C 2.454 179.539 176.870 0.359 0.000 1.078 158 L CA 0.822 55.831 54.840 0.281 0.000 0.749 158 L CB -0.332 41.946 42.059 0.365 0.000 0.901 158 L HN 0.059 nan 8.230 nan 0.000 0.433 159 V N -0.359 119.748 119.914 0.321 0.000 2.343 159 V HA -0.327 3.682 4.120 -0.186 0.000 0.247 159 V C 2.479 178.607 176.094 0.058 0.000 1.051 159 V CA 1.787 64.217 62.300 0.216 0.000 1.036 159 V CB -0.612 31.363 31.823 0.252 0.000 0.654 159 V HN 0.500 nan 8.190 nan 0.000 0.451 160 Q N -0.093 119.778 119.800 0.118 0.000 2.061 160 Q HA -0.210 4.019 4.340 -0.186 0.000 0.204 160 Q C 2.427 178.517 176.000 0.150 0.000 0.984 160 Q CA 1.970 57.880 55.803 0.178 0.000 0.846 160 Q CB -0.477 28.435 28.738 0.290 0.000 0.902 160 Q HN 0.681 nan 8.270 nan 0.000 0.421 161 A N 0.390 123.241 122.820 0.053 0.000 1.877 161 A HA -0.168 4.041 4.320 -0.186 0.000 0.216 161 A C 1.815 179.173 177.584 -0.376 0.000 1.186 161 A CA 1.237 52.971 52.037 -0.506 0.000 0.620 161 A CB -0.818 17.904 19.000 -0.463 0.000 0.822 161 A HN 0.309 nan 8.150 nan 0.000 0.443 162 F N 0.257 120.170 119.950 -0.062 0.000 2.126 162 F HA -0.205 4.208 4.527 -0.189 0.000 0.299 162 F C 2.769 178.564 175.800 -0.009 0.000 1.096 162 F CA 1.913 59.924 58.000 0.018 0.000 1.255 162 F CB -0.508 38.613 39.000 0.201 0.000 0.997 162 F HN 0.300 nan 8.300 nan 0.000 0.479 163 Q N -1.423 118.380 119.800 0.004 0.000 2.079 163 Q HA -0.247 3.982 4.340 -0.186 0.000 0.200 163 Q C 2.074 178.104 176.000 0.050 0.000 0.974 163 Q CA 1.737 57.521 55.803 -0.033 0.000 0.840 163 Q CB -0.522 28.133 28.738 -0.139 0.000 0.898 163 Q HN 0.503 nan 8.270 nan 0.000 0.430 164 Y N 1.474 121.740 120.300 -0.057 0.000 2.145 164 Y HA -0.275 4.163 4.550 -0.186 0.000 0.286 164 Y C 2.695 178.604 175.900 0.015 0.000 1.145 164 Y CA 2.078 60.178 58.100 -0.001 0.000 1.148 164 Y CB -0.338 37.961 38.460 -0.268 0.000 0.981 164 Y HN 0.234 nan 8.280 nan 0.000 0.507 165 T N -2.799 111.763 114.554 0.013 0.000 2.867 165 T HA -0.156 4.082 4.350 -0.186 0.000 0.268 165 T C 1.552 176.251 174.700 -0.002 0.000 1.057 165 T CA 1.394 63.486 62.100 -0.014 0.000 1.136 165 T CB -0.483 68.345 68.868 -0.067 0.000 0.874 165 T HN 0.238 nan 8.240 nan 0.000 0.466 166 D N 1.854 122.279 120.400 0.041 0.000 2.104 166 D HA -0.080 4.449 4.640 -0.186 0.000 0.194 166 D C 2.214 178.478 176.300 -0.060 0.000 0.994 166 D CA 1.388 55.415 54.000 0.045 0.000 0.830 166 D CB -0.249 40.627 40.800 0.126 0.000 0.959 166 D HN 0.641 nan 8.370 nan 0.000 0.452 167 E N -1.235 118.869 120.200 -0.160 0.000 2.371 167 E HA -0.051 4.187 4.350 -0.186 0.000 0.194 167 E C 1.236 177.479 176.600 -0.596 0.000 1.012 167 E CA 0.506 56.687 56.400 -0.365 0.000 0.860 167 E CB 0.156 29.558 29.700 -0.496 0.000 0.811 167 E HN 0.463 nan 8.360 nan 0.000 0.502 168 H N -1.700 117.201 119.070 -0.282 0.000 2.885 168 H HA 0.231 4.676 4.556 -0.186 0.000 0.260 168 H C 1.178 176.427 175.328 -0.131 0.000 0.985 168 H CA 0.414 56.305 56.048 -0.262 0.000 1.210 168 H CB 1.434 30.897 29.762 -0.497 0.000 1.466 168 H HN 0.211 nan 8.280 nan 0.000 0.493 169 G N 0.783 109.575 108.800 -0.014 0.000 2.155 169 G HA2 -0.292 3.557 3.960 -0.186 0.000 0.257 169 G HA3 -0.292 3.557 3.960 -0.186 0.000 0.257 169 G C 0.006 174.912 174.900 0.009 0.000 0.983 169 G CA 0.436 45.534 45.100 -0.003 0.000 0.676 169 G HN 0.446 nan 8.290 nan 0.000 0.528 170 E N -0.797 119.419 120.200 0.027 0.000 2.232 170 E HA 0.631 4.869 4.350 -0.186 0.000 0.264 170 E C 0.356 176.932 176.600 -0.040 0.000 0.973 170 E CA -0.451 55.956 56.400 0.011 0.000 0.849 170 E CB 2.434 32.173 29.700 0.066 0.000 1.198 170 E HN 0.631 nan 8.360 nan 0.000 0.407 171 V N -2.011 117.840 119.914 -0.106 0.000 2.769 171 V HA 0.499 4.508 4.120 -0.186 0.000 0.312 171 V C -0.403 175.529 176.094 -0.270 0.000 1.058 171 V CA -0.934 61.263 62.300 -0.173 0.000 0.952 171 V CB 1.438 33.175 31.823 -0.144 0.000 1.019 171 V HN 0.717 nan 8.190 nan 0.000 0.445 172 C N 4.498 123.580 119.300 -0.363 0.000 2.273 172 C HA 0.655 5.003 4.460 -0.186 0.000 0.328 172 C C -1.643 173.200 174.990 -0.245 0.000 1.275 172 C CA -0.517 58.224 59.018 -0.461 0.000 1.704 172 C CB 0.052 27.321 27.740 -0.785 0.000 2.326 172 C HN 0.868 nan 8.230 nan 0.000 0.517 173 P HA 0.282 nan 4.420 nan 0.000 0.272 173 P C -0.222 177.076 177.300 -0.003 0.000 1.254 173 P CA -0.154 62.879 63.100 -0.112 0.000 0.795 173 P CB 0.428 32.058 31.700 -0.116 0.000 1.022 174 A N 0.587 123.414 122.820 0.010 0.000 2.555 174 A HA 0.382 4.591 4.320 -0.186 0.000 0.233 174 A C 1.526 179.152 177.584 0.070 0.000 1.060 174 A CA 0.679 52.739 52.037 0.038 0.000 0.759 174 A CB -1.486 17.540 19.000 0.042 0.000 0.995 174 A HN 0.915 nan 8.150 nan 0.000 0.506 175 G N 0.144 108.987 108.800 0.072 0.000 2.196 175 G HA2 -0.319 3.530 3.960 -0.186 0.000 0.268 175 G HA3 -0.319 3.530 3.960 -0.186 0.000 0.268 175 G C 0.296 175.250 174.900 0.090 0.000 0.975 175 G CA 0.680 45.819 45.100 0.065 0.000 0.648 175 G HN 1.684 nan 8.290 nan 0.000 0.538 176 W N 1.642 122.895 121.300 -0.079 0.000 2.293 176 W HA 0.479 5.026 4.660 -0.189 0.000 0.342 176 W C 0.525 176.980 176.519 -0.107 0.000 1.274 176 W CA 0.665 57.945 57.345 -0.109 0.000 1.290 176 W CB 0.426 29.792 29.460 -0.156 0.000 1.176 176 W HN 0.163 nan 8.180 nan 0.000 0.570 177 K N 6.090 125.901 120.400 -0.982 0.000 2.482 177 K HA 0.363 4.572 4.320 -0.186 0.000 0.257 177 K C -2.487 173.026 176.600 -1.813 0.000 0.969 177 K CA -2.102 53.553 56.287 -1.054 0.000 0.842 177 K CB 1.874 34.070 32.500 -0.507 0.000 1.359 177 K HN 0.099 nan 8.250 nan 0.000 0.441 178 P HA -0.090 nan 4.420 nan 0.000 0.261 178 P C 0.483 177.416 177.300 -0.611 0.000 1.173 178 P CA 1.292 63.855 63.100 -0.896 0.000 0.760 178 P CB 0.387 31.868 31.700 -0.366 0.000 0.783 179 G N 1.642 110.177 108.800 -0.442 0.000 2.258 179 G HA2 -0.227 3.622 3.960 -0.186 0.000 0.233 179 G HA3 -0.227 3.622 3.960 -0.186 0.000 0.233 179 G C 0.466 175.198 174.900 -0.281 0.000 1.006 179 G CA -0.006 44.926 45.100 -0.279 0.000 0.620 179 G HN 0.575 nan 8.290 nan 0.000 0.511 180 S N 1.330 116.736 115.700 -0.489 0.000 2.614 180 S HA 0.492 4.851 4.470 -0.186 0.000 0.265 180 S C -0.001 174.586 174.600 -0.021 0.000 1.303 180 S CA -0.456 57.575 58.200 -0.282 0.000 1.000 180 S CB 0.973 63.914 63.200 -0.432 0.000 0.935 180 S HN 0.351 nan 8.310 nan 0.000 0.551 181 D N 2.027 122.489 120.400 0.104 0.000 2.399 181 D HA 0.308 4.836 4.640 -0.186 0.000 0.241 181 D C 0.552 176.958 176.300 0.177 0.000 1.133 181 D CA 0.367 54.473 54.000 0.177 0.000 0.890 181 D CB 0.644 41.627 40.800 0.305 0.000 1.201 181 D HN 0.591 nan 8.370 nan 0.000 0.432 182 T N -1.527 113.083 114.554 0.093 0.000 2.940 182 T HA 0.767 5.006 4.350 -0.186 0.000 0.288 182 T C 0.218 174.845 174.700 -0.120 0.000 1.045 182 T CA -0.891 61.180 62.100 -0.048 0.000 1.018 182 T CB 0.902 69.744 68.868 -0.044 0.000 1.151 182 T HN 0.216 nan 8.240 nan 0.000 0.529 183 I N 0.509 120.927 120.570 -0.253 0.000 2.493 183 I HA 0.459 4.517 4.170 -0.186 0.000 0.298 183 I C 0.086 176.112 176.117 -0.152 0.000 0.998 183 I CA -1.094 60.029 61.300 -0.295 0.000 1.137 183 I CB 2.043 39.730 38.000 -0.521 0.000 1.310 183 I HN 0.583 nan 8.210 nan 0.000 0.445 184 K N 7.037 127.377 120.400 -0.101 0.000 2.276 184 K HA 0.326 4.534 4.320 -0.186 0.000 0.285 184 K C -2.146 174.422 176.600 -0.053 0.000 1.062 184 K CA -1.581 54.677 56.287 -0.048 0.000 0.918 184 K CB 0.928 33.420 32.500 -0.013 0.000 1.055 184 K HN 0.255 nan 8.250 nan 0.000 0.477 185 P HA 0.059 nan 4.420 nan 0.000 0.226 185 P C -1.808 175.495 177.300 0.005 0.000 1.783 185 P CA -0.276 62.810 63.100 -0.023 0.000 0.980 185 P CB -0.543 31.141 31.700 -0.026 0.000 1.967 186 N N -1.916 116.794 118.700 0.017 0.000 2.331 186 N HA 0.130 4.758 4.740 -0.186 0.000 0.280 186 N C 0.512 176.056 175.510 0.057 0.000 1.155 186 N CA -0.999 52.071 53.050 0.033 0.000 0.822 186 N CB 0.709 39.211 38.487 0.025 0.000 1.619 186 N HN -0.339 nan 8.380 nan 0.000 0.476 187 V N 0.378 120.330 119.914 0.064 0.000 2.324 187 V HA -0.280 3.729 4.120 -0.186 0.000 0.250 187 V C 1.194 177.345 176.094 0.096 0.000 1.060 187 V CA 2.227 64.580 62.300 0.087 0.000 1.042 187 V CB -0.619 31.242 31.823 0.064 0.000 0.650 187 V HN 0.741 nan 8.190 nan 0.000 0.450 188 D N -0.206 120.235 120.400 0.068 0.000 2.091 188 D HA -0.113 4.415 4.640 -0.186 0.000 0.199 188 D C 1.955 178.294 176.300 0.065 0.000 0.980 188 D CA 1.332 55.370 54.000 0.064 0.000 0.831 188 D CB -0.448 40.379 40.800 0.045 0.000 0.987 188 D HN 0.390 nan 8.370 nan 0.000 0.460 189 D N 0.118 120.546 120.400 0.047 0.000 2.219 189 D HA -0.096 4.433 4.640 -0.186 0.000 0.205 189 D C 2.007 178.320 176.300 0.022 0.000 0.970 189 D CA 0.790 54.810 54.000 0.033 0.000 0.851 189 D CB -0.275 40.538 40.800 0.021 0.000 0.943 189 D HN 0.185 nan 8.370 nan 0.000 0.488 190 S N 0.140 115.854 115.700 0.023 0.000 2.515 190 S HA -0.055 4.304 4.470 -0.186 0.000 0.231 190 S C 1.671 176.248 174.600 -0.038 0.000 0.987 190 S CA 0.338 58.497 58.200 -0.069 0.000 0.936 190 S CB 0.042 63.239 63.200 -0.005 0.000 0.766 190 S HN -0.011 nan 8.310 nan 0.000 0.528 191 K N 2.065 122.549 120.400 0.140 0.000 2.209 191 K HA -0.137 4.072 4.320 -0.186 0.000 0.204 191 K C 2.175 178.855 176.600 0.134 0.000 1.048 191 K CA 1.681 58.100 56.287 0.219 0.000 0.940 191 K CB -0.490 32.109 32.500 0.164 0.000 0.729 191 K HN 0.932 nan 8.250 nan 0.000 0.451 192 E N -0.308 119.934 120.200 0.070 0.000 2.077 192 E HA -0.246 3.992 4.350 -0.186 0.000 0.193 192 E C 2.117 178.754 176.600 0.062 0.000 0.989 192 E CA 1.151 57.585 56.400 0.057 0.000 0.800 192 E CB -0.671 29.057 29.700 0.047 0.000 0.746 192 E HN 0.366 nan 8.360 nan 0.000 0.452 193 Y N 0.772 120.987 120.300 -0.141 0.000 2.184 193 Y HA -0.118 4.320 4.550 -0.186 0.000 0.290 193 Y C 1.762 177.639 175.900 -0.038 0.000 1.129 193 Y CA 1.550 59.558 58.100 -0.153 0.000 1.144 193 Y CB -0.331 37.862 38.460 -0.445 0.000 0.995 193 Y HN -0.032 nan 8.280 nan 0.000 0.513 194 F N 0.666 120.765 119.950 0.249 0.000 2.161 194 F HA -0.216 4.200 4.527 -0.186 0.000 0.300 194 F C 2.894 178.711 175.800 0.028 0.000 1.089 194 F CA 1.527 59.609 58.000 0.136 0.000 1.282 194 F CB -1.446 37.650 39.000 0.159 0.000 1.010 194 F HN 0.218 nan 8.300 nan 0.000 0.485 195 S N -0.299 115.517 115.700 0.193 0.000 2.387 195 S HA -0.190 4.169 4.470 -0.186 0.000 0.226 195 S C 2.029 176.636 174.600 0.012 0.000 1.026 195 S CA 1.059 59.316 58.200 0.095 0.000 0.972 195 S CB -0.569 62.678 63.200 0.078 0.000 0.814 195 S HN 0.434 nan 8.310 nan 0.000 0.477 196 K N 0.671 121.050 120.400 -0.035 0.000 2.057 196 K HA -0.078 4.130 4.320 -0.186 0.000 0.206 196 K C 1.831 178.248 176.600 -0.305 0.000 1.050 196 K CA 1.303 57.495 56.287 -0.159 0.000 0.935 196 K CB -0.218 32.177 32.500 -0.174 0.000 0.715 196 K HN 0.544 nan 8.250 nan 0.000 0.439 197 H N -0.304 118.590 119.070 -0.293 0.000 2.539 197 H HA 0.160 4.605 4.556 -0.186 0.000 0.269 197 H C 0.136 175.394 175.328 -0.118 0.000 0.980 197 H CA 0.110 55.984 56.048 -0.290 0.000 1.152 197 H CB 0.464 29.844 29.762 -0.637 0.000 1.407 197 H HN 0.192 nan 8.280 nan 0.000 0.564 198 N N 0.000 118.714 118.700 0.023 0.000 1.763 198 N HA 0.000 4.629 4.740 -0.186 0.000 0.220 198 N CA 0.000 53.074 53.050 0.041 0.000 0.885 198 N CB 0.000 38.538 38.487 0.085 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667