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 1ff5_1_A DATA FIRST_RESID -1 DATA SEQUENCE MXDWVIPPIS CPENEKGEFP KNLVQIKSNR DKETKVFYSI TGQGADKPPV DATA SEQUENCE GVFIIERETG WLKVTQPLDR EAIAKYILYS HAVSSNGEAV EDPMEIVITV DATA SEQUENCE TDQNDNRPEF TQEVFEGSVA EGAVPGTSVM KVSATDADDD VNTYNAAIAY DATA SEQUENCE TIVSQDPELP HKNMFTVNRD TGVISVLTSG LDRESYPTYT LVVQAADLQG DATA SEQUENCE EGLSTTAKAV ITVKDINDNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 -1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 -1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 W N 1.518 122.789 121.300 -0.048 0.000 2.714 2 W HA 0.399 5.060 4.660 0.001 0.000 0.353 2 W C -0.354 176.147 176.519 -0.030 0.000 0.999 2 W CA 0.146 57.474 57.345 -0.029 0.000 1.629 2 W CB 1.095 30.558 29.460 0.005 0.000 1.106 2 W HN 0.102 nan 8.180 nan 0.000 0.545 3 V N 0.795 120.735 119.914 0.045 0.000 2.417 3 V HA 0.688 4.808 4.120 0.001 0.000 0.291 3 V C -0.769 175.282 176.094 -0.073 0.000 1.024 3 V CA -0.749 61.544 62.300 -0.012 0.000 0.861 3 V CB 1.954 33.791 31.823 0.024 0.000 0.985 3 V HN 0.054 nan 8.190 nan 0.000 0.436 4 I N 5.510 126.017 120.570 -0.106 0.000 2.731 4 I HA 0.563 4.734 4.170 0.001 0.000 0.289 4 I C -2.408 173.646 176.117 -0.106 0.000 1.399 4 I CA -1.381 59.849 61.300 -0.117 0.000 1.048 4 I CB 3.000 40.897 38.000 -0.172 0.000 1.345 4 I HN 0.754 nan 8.210 nan 0.000 0.425 5 P HA 0.435 nan 4.420 nan 0.000 0.276 5 P C -2.740 174.511 177.300 -0.082 0.000 1.252 5 P CA -1.358 61.700 63.100 -0.070 0.000 0.802 5 P CB -0.298 31.372 31.700 -0.050 0.000 1.035 6 P HA 0.112 nan 4.420 nan 0.000 0.263 6 P C -0.324 176.939 177.300 -0.062 0.000 1.195 6 P CA 0.348 63.404 63.100 -0.073 0.000 0.762 6 P CB 0.035 31.703 31.700 -0.053 0.000 0.799 7 I N 1.644 122.169 120.570 -0.076 0.000 2.612 7 I HA 0.266 4.436 4.170 0.001 0.000 0.295 7 I C 0.682 176.782 176.117 -0.028 0.000 1.011 7 I CA 0.472 61.737 61.300 -0.058 0.000 1.326 7 I CB 0.847 38.794 38.000 -0.087 0.000 1.427 7 I HN 0.179 nan 8.210 nan 0.000 0.537 8 S N 2.508 118.205 115.700 -0.006 0.000 2.521 8 S HA 0.631 5.102 4.470 0.001 0.000 0.295 8 S C -1.310 173.312 174.600 0.036 0.000 1.098 8 S CA -0.538 57.673 58.200 0.018 0.000 0.999 8 S CB 1.690 64.897 63.200 0.012 0.000 1.034 8 S HN 0.714 nan 8.310 nan 0.000 0.483 9 C N 4.225 123.562 119.300 0.062 0.000 2.608 9 C HA 0.677 5.137 4.460 0.001 0.000 0.325 9 C C -2.947 172.089 174.990 0.077 0.000 1.147 9 C CA -1.743 57.321 59.018 0.078 0.000 1.359 9 C CB 1.283 29.094 27.740 0.118 0.000 1.912 9 C HN 0.584 nan 8.230 nan 0.000 0.466 10 P HA 0.254 nan 4.420 nan 0.000 0.279 10 P C -0.869 176.471 177.300 0.067 0.000 1.239 10 P CA 0.018 63.150 63.100 0.054 0.000 0.789 10 P CB 0.550 32.275 31.700 0.040 0.000 0.933 11 E N 1.911 122.146 120.200 0.059 0.000 2.392 11 E HA 0.087 4.437 4.350 0.001 0.000 0.259 11 E C -0.491 176.142 176.600 0.055 0.000 1.108 11 E CA -0.530 55.905 56.400 0.058 0.000 0.916 11 E CB -0.316 29.412 29.700 0.046 0.000 0.989 11 E HN 0.334 nan 8.360 nan 0.000 0.432 12 N N -0.116 118.618 118.700 0.056 0.000 2.721 12 N HA -0.240 4.501 4.740 0.001 0.000 0.249 12 N C -0.928 174.630 175.510 0.080 0.000 1.072 12 N CA 0.997 54.082 53.050 0.059 0.000 0.710 12 N CB -0.923 37.587 38.487 0.038 0.000 0.993 12 N HN 0.680 nan 8.380 nan 0.000 0.547 13 E N 1.184 121.456 120.200 0.120 0.000 2.374 13 E HA 0.258 4.608 4.350 0.001 0.000 0.260 13 E C 0.295 176.989 176.600 0.156 0.000 1.101 13 E CA -0.349 56.120 56.400 0.115 0.000 0.907 13 E CB 0.655 30.431 29.700 0.127 0.000 1.014 13 E HN 0.344 nan 8.360 nan 0.000 0.427 14 K N 0.808 121.227 120.400 0.032 0.000 2.409 14 K HA 0.848 5.168 4.320 0.001 0.000 0.252 14 K C -0.306 176.172 176.600 -0.205 0.000 1.036 14 K CA -0.441 55.851 56.287 0.009 0.000 0.871 14 K CB 2.018 34.529 32.500 0.018 0.000 1.374 14 K HN 0.676 nan 8.250 nan 0.000 0.459 15 G N 0.129 108.798 108.800 -0.218 0.000 2.331 15 G HA2 -0.012 3.949 3.960 0.001 0.000 0.402 15 G HA3 -0.012 3.949 3.960 0.001 0.000 0.402 15 G C -1.651 173.026 174.900 -0.372 0.000 1.275 15 G CA -0.909 44.013 45.100 -0.296 0.000 1.003 15 G HN 0.505 nan 8.290 nan 0.000 0.500 16 E N 0.036 120.046 120.200 -0.316 0.000 2.257 16 E HA 0.503 4.853 4.350 0.001 0.000 0.278 16 E C -0.703 175.714 176.600 -0.305 0.000 1.049 16 E CA 0.159 56.432 56.400 -0.211 0.000 0.876 16 E CB 0.771 30.392 29.700 -0.132 0.000 1.035 16 E HN 0.253 nan 8.360 nan 0.000 0.419 17 F N 3.625 123.550 119.950 -0.041 0.000 2.470 17 F HA 0.349 4.875 4.527 -0.001 0.000 0.329 17 F C -1.292 174.482 175.800 -0.043 0.000 1.072 17 F CA -1.977 55.997 58.000 -0.044 0.000 0.989 17 F CB 0.694 39.668 39.000 -0.043 0.000 1.193 17 F HN 0.267 nan 8.300 nan 0.000 0.481 18 P HA 0.303 nan 4.420 nan 0.000 0.279 18 P C -1.599 175.760 177.300 0.098 0.000 1.252 18 P CA -0.652 62.591 63.100 0.238 0.000 0.811 18 P CB 1.256 33.027 31.700 0.119 0.000 1.035 19 K N 1.607 122.076 120.400 0.116 0.000 2.182 19 K HA 0.313 4.633 4.320 0.001 0.000 0.262 19 K C -0.362 176.214 176.600 -0.040 0.000 0.957 19 K CA -0.779 55.482 56.287 -0.043 0.000 0.842 19 K CB 0.948 33.394 32.500 -0.091 0.000 1.099 19 K HN 0.297 nan 8.250 nan 0.000 0.438 20 N N 2.642 121.242 118.700 -0.166 0.000 2.427 20 N HA 0.010 4.751 4.740 0.001 0.000 0.269 20 N C -0.091 175.385 175.510 -0.057 0.000 1.235 20 N CA 0.042 52.954 53.050 -0.230 0.000 0.934 20 N CB 0.153 38.223 38.487 -0.695 0.000 1.121 20 N HN 0.390 nan 8.380 nan 0.000 0.480 21 L N 2.330 123.597 121.223 0.074 0.000 2.867 21 L HA 0.380 4.721 4.340 0.001 0.000 0.158 21 L C 0.435 177.434 176.870 0.215 0.000 1.387 21 L CA -0.234 54.666 54.840 0.101 0.000 1.696 21 L CB 0.114 42.226 42.059 0.089 0.000 2.480 21 L HN 0.258 nan 8.230 nan 0.000 0.522 22 V N 0.438 120.448 119.914 0.160 0.000 3.003 22 V HA 0.190 4.310 4.120 0.001 0.000 0.305 22 V C -0.135 176.040 176.094 0.136 0.000 1.078 22 V CA -0.342 62.063 62.300 0.176 0.000 1.083 22 V CB 1.324 33.148 31.823 0.001 0.000 1.039 22 V HN 0.793 nan 8.190 nan 0.000 0.481 23 Q N 3.776 123.470 119.800 -0.177 0.000 2.222 23 Q HA 0.628 4.969 4.340 0.001 0.000 0.252 23 Q C -1.043 174.682 176.000 -0.459 0.000 0.926 23 Q CA -0.745 54.676 55.803 -0.637 0.000 0.899 23 Q CB 1.655 29.420 28.738 -1.621 0.000 1.250 23 Q HN 0.772 nan 8.270 nan 0.000 0.441 24 I N -0.085 120.196 120.570 -0.481 0.000 2.608 24 I HA 0.645 4.816 4.170 0.001 0.000 0.295 24 I C -1.144 174.697 176.117 -0.460 0.000 1.049 24 I CA -0.672 60.376 61.300 -0.420 0.000 1.063 24 I CB 2.067 39.763 38.000 -0.507 0.000 1.248 24 I HN 0.403 nan 8.210 nan 0.000 0.424 25 K N 2.430 122.751 120.400 -0.131 0.000 2.480 25 K HA 0.644 4.964 4.320 0.001 0.000 0.258 25 K C -1.316 175.511 176.600 0.378 0.000 0.990 25 K CA -0.949 55.347 56.287 0.014 0.000 0.857 25 K CB 2.375 34.842 32.500 -0.054 0.000 1.384 25 K HN 0.717 nan 8.250 nan 0.000 0.446 26 S N 0.875 116.758 115.700 0.305 0.000 2.519 26 S HA 0.224 4.695 4.470 0.001 0.000 0.309 26 S C 0.632 175.237 174.600 0.010 0.000 1.100 26 S CA -0.579 57.636 58.200 0.025 0.000 1.059 26 S CB 0.612 63.675 63.200 -0.228 0.000 1.008 26 S HN 0.453 nan 8.310 nan 0.000 0.478 27 N N 3.348 122.034 118.700 -0.024 0.000 2.149 27 N HA -0.106 4.635 4.740 0.001 0.000 0.188 27 N C 1.430 176.916 175.510 -0.040 0.000 1.019 27 N CA 1.014 54.052 53.050 -0.021 0.000 0.857 27 N CB -0.280 38.194 38.487 -0.022 0.000 0.997 27 N HN 0.502 nan 8.380 nan 0.000 0.426 28 R N 1.601 122.054 120.500 -0.079 0.000 2.226 28 R HA -0.127 4.214 4.340 0.001 0.000 0.246 28 R C 1.415 177.677 176.300 -0.064 0.000 1.161 28 R CA 1.080 57.130 56.100 -0.083 0.000 0.997 28 R CB -0.551 29.673 30.300 -0.126 0.000 0.870 28 R HN 0.507 nan 8.270 nan 0.000 0.465 29 D N 0.700 121.070 120.400 -0.050 0.000 2.351 29 D HA -0.207 4.434 4.640 0.001 0.000 0.216 29 D C 1.041 177.323 176.300 -0.030 0.000 0.968 29 D CA 0.976 54.952 54.000 -0.040 0.000 0.899 29 D CB 0.082 40.876 40.800 -0.010 0.000 0.907 29 D HN 0.345 nan 8.370 nan 0.000 0.514 30 K N 1.357 121.742 120.400 -0.025 0.000 2.228 30 K HA -0.126 4.195 4.320 0.001 0.000 0.202 30 K C 1.505 178.093 176.600 -0.021 0.000 1.051 30 K CA 0.833 57.109 56.287 -0.019 0.000 0.960 30 K CB -0.245 32.245 32.500 -0.016 0.000 0.743 30 K HN 0.326 nan 8.250 nan 0.000 0.458 31 E N 1.222 121.406 120.200 -0.027 0.000 2.474 31 E HA 0.052 4.403 4.350 0.001 0.000 0.195 31 E C -0.116 176.470 176.600 -0.024 0.000 1.039 31 E CA 0.240 56.626 56.400 -0.024 0.000 0.881 31 E CB 0.150 29.834 29.700 -0.027 0.000 0.970 31 E HN 0.374 nan 8.360 nan 0.000 0.486 32 T N -1.149 113.389 114.554 -0.027 0.000 2.647 32 T HA 0.400 4.751 4.350 0.001 0.000 0.302 32 T C -1.411 173.274 174.700 -0.026 0.000 1.389 32 T CA -1.058 61.029 62.100 -0.021 0.000 1.037 32 T CB 1.218 70.072 68.868 -0.024 0.000 1.755 32 T HN -0.040 nan 8.240 nan 0.000 0.467 33 K N 0.834 121.226 120.400 -0.012 0.000 2.292 33 K HA 0.745 5.066 4.320 0.001 0.000 0.257 33 K C -1.519 175.051 176.600 -0.049 0.000 0.940 33 K CA -0.806 55.459 56.287 -0.037 0.000 0.811 33 K CB 1.420 33.934 32.500 0.024 0.000 1.120 33 K HN 0.619 nan 8.250 nan 0.000 0.428 34 V N 4.888 124.687 119.914 -0.191 0.000 2.628 34 V HA 0.561 4.681 4.120 0.001 0.000 0.306 34 V C -0.906 174.891 176.094 -0.495 0.000 1.045 34 V CA -0.744 61.391 62.300 -0.275 0.000 0.905 34 V CB 1.311 32.888 31.823 -0.410 0.000 0.997 34 V HN 0.617 nan 8.190 nan 0.000 0.436 35 F N 3.016 122.761 119.950 -0.341 0.000 2.449 35 F HA 0.618 5.145 4.527 0.000 0.000 0.342 35 F C -0.339 175.301 175.800 -0.267 0.000 1.127 35 F CA -0.586 57.285 58.000 -0.215 0.000 0.975 35 F CB 1.321 40.275 39.000 -0.077 0.000 1.146 35 F HN 0.346 nan 8.300 nan 0.000 0.444 36 Y N 1.157 121.586 120.300 0.215 0.000 2.352 36 Y HA 0.644 5.195 4.550 0.001 0.000 0.326 36 Y C 0.263 176.303 175.900 0.234 0.000 1.166 36 Y CA -0.506 57.734 58.100 0.235 0.000 1.182 36 Y CB 1.748 40.319 38.460 0.186 0.000 1.216 36 Y HN 0.440 nan 8.280 nan 0.000 0.474 37 S N 2.873 118.821 115.700 0.412 0.000 2.556 37 S HA 0.721 5.191 4.470 0.001 0.000 0.271 37 S C -1.120 173.660 174.600 0.301 0.000 1.135 37 S CA -0.896 57.498 58.200 0.323 0.000 0.858 37 S CB 1.531 64.914 63.200 0.304 0.000 1.114 37 S HN 0.566 nan 8.310 nan 0.000 0.468 38 I N -0.245 120.463 120.570 0.231 0.000 2.846 38 I HA 0.927 5.097 4.170 0.001 0.000 0.307 38 I C -0.432 175.815 176.117 0.218 0.000 1.053 38 I CA -0.746 60.651 61.300 0.162 0.000 1.050 38 I CB 2.367 40.412 38.000 0.075 0.000 1.239 38 I HN 0.689 nan 8.210 nan 0.000 0.439 39 T N 0.232 114.916 114.554 0.216 0.000 2.868 39 T HA 0.912 5.263 4.350 0.001 0.000 0.306 39 T C -0.230 174.612 174.700 0.238 0.000 1.224 39 T CA -0.333 61.916 62.100 0.250 0.000 1.012 39 T CB 1.543 70.620 68.868 0.349 0.000 1.221 39 T HN 1.901 nan 8.240 nan 0.000 0.499 40 G N 0.765 109.694 108.800 0.215 0.000 2.355 40 G HA2 0.211 4.172 3.960 0.001 0.000 0.619 40 G HA3 0.211 4.172 3.960 0.001 0.000 0.619 40 G C -1.539 173.473 174.900 0.187 0.000 1.337 40 G CA -1.143 44.083 45.100 0.210 0.000 0.993 40 G HN 0.878 nan 8.290 nan 0.000 0.599 41 Q N 0.296 120.205 119.800 0.181 0.000 2.289 41 Q HA 0.408 4.749 4.340 0.001 0.000 0.273 41 Q C 1.327 177.513 176.000 0.308 0.000 1.029 41 Q CA 1.176 57.089 55.803 0.183 0.000 0.896 41 Q CB 1.023 29.837 28.738 0.126 0.000 1.182 41 Q HN 2.394 nan 8.270 nan 0.000 0.385 42 G N 1.506 110.475 108.800 0.283 0.000 2.238 42 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 42 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 42 G C 0.520 175.571 174.900 0.251 0.000 0.996 42 G CA 0.351 45.656 45.100 0.341 0.000 0.632 42 G HN 0.741 nan 8.290 nan 0.000 0.503 43 A N 0.734 123.694 122.820 0.233 0.000 2.417 43 A HA 0.545 4.866 4.320 0.001 0.000 0.224 43 A C 1.771 179.437 177.584 0.138 0.000 2.273 43 A CA 1.682 53.834 52.037 0.191 0.000 1.018 43 A CB -0.191 18.919 19.000 0.184 0.000 1.400 43 A HN 0.615 nan 8.150 nan 0.000 0.580 44 D N -0.884 119.597 120.400 0.134 0.000 2.423 44 D HA 0.095 4.735 4.640 0.001 0.000 0.212 44 D C 0.141 176.496 176.300 0.092 0.000 1.060 44 D CA 0.306 54.369 54.000 0.106 0.000 0.872 44 D CB 0.039 40.903 40.800 0.107 0.000 1.012 44 D HN 0.053 nan 8.370 nan 0.000 0.503 45 K N 1.425 121.888 120.400 0.105 0.000 2.098 45 K HA 0.424 4.744 4.320 0.001 0.000 0.258 45 K C -2.585 174.067 176.600 0.087 0.000 0.973 45 K CA -2.418 53.922 56.287 0.089 0.000 0.898 45 K CB 0.939 33.497 32.500 0.096 0.000 1.057 45 K HN -0.020 nan 8.250 nan 0.000 0.447 46 P HA 0.066 nan 4.420 nan 0.000 0.265 46 P C -2.419 174.923 177.300 0.070 0.000 1.193 46 P CA -1.062 62.072 63.100 0.055 0.000 0.765 46 P CB -0.363 31.359 31.700 0.036 0.000 0.823 47 P HA 0.033 nan 4.420 nan 0.000 0.274 47 P C -0.386 176.952 177.300 0.064 0.000 1.291 47 P CA 0.107 63.244 63.100 0.062 0.000 0.815 47 P CB 0.123 31.862 31.700 0.064 0.000 0.897 48 V N 3.434 123.375 119.914 0.045 0.000 2.572 48 V HA 0.349 4.469 4.120 0.001 0.000 0.291 48 V C 1.767 177.870 176.094 0.015 0.000 1.039 48 V CA 1.464 63.791 62.300 0.045 0.000 1.055 48 V CB 0.006 31.853 31.823 0.040 0.000 0.969 48 V HN 0.957 nan 8.190 nan 0.000 0.482 49 G N 3.338 112.149 108.800 0.019 0.000 2.213 49 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 49 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 49 G C 0.620 175.462 174.900 -0.097 0.000 0.991 49 G CA 0.232 45.321 45.100 -0.018 0.000 0.629 49 G HN 0.600 nan 8.290 nan 0.000 0.517 50 V N -0.018 119.787 119.914 -0.181 0.000 2.287 50 V HA 0.127 4.247 4.120 0.001 0.000 0.248 50 V C 1.339 177.096 176.094 -0.562 0.000 1.053 50 V CA 2.026 64.048 62.300 -0.463 0.000 1.027 50 V CB -0.459 30.920 31.823 -0.740 0.000 0.646 50 V HN 0.316 nan 8.190 nan 0.000 0.447 51 F N -0.384 119.508 119.950 -0.097 0.000 2.492 51 F HA 0.729 5.257 4.527 0.002 0.000 0.327 51 F C -0.043 175.746 175.800 -0.017 0.000 1.079 51 F CA -1.440 56.513 58.000 -0.079 0.000 0.967 51 F CB 1.381 40.311 39.000 -0.117 0.000 1.169 51 F HN -0.029 nan 8.300 nan 0.000 0.472 52 I N 0.533 121.237 120.570 0.223 0.000 2.894 52 I HA 0.764 4.935 4.170 0.001 0.000 0.302 52 I C -1.915 174.295 176.117 0.156 0.000 1.188 52 I CA -1.107 60.288 61.300 0.157 0.000 1.014 52 I CB 2.616 40.686 38.000 0.117 0.000 1.242 52 I HN 0.491 nan 8.210 nan 0.000 0.430 53 I N 2.697 123.358 120.570 0.153 0.000 2.478 53 I HA 0.330 4.501 4.170 0.001 0.000 0.287 53 I C -0.254 175.976 176.117 0.188 0.000 1.042 53 I CA -0.081 61.315 61.300 0.160 0.000 1.067 53 I CB 1.878 39.959 38.000 0.135 0.000 1.233 53 I HN 0.797 nan 8.210 nan 0.000 0.431 54 E N 6.785 127.110 120.200 0.209 0.000 2.292 54 E HA 0.079 4.429 4.350 0.001 0.000 0.265 54 E C 0.744 177.477 176.600 0.223 0.000 1.093 54 E CA 0.012 56.537 56.400 0.208 0.000 0.922 54 E CB 0.612 30.457 29.700 0.242 0.000 1.001 54 E HN 0.579 nan 8.360 nan 0.000 0.444 55 R N 3.539 124.174 120.500 0.224 0.000 2.133 55 R HA -0.244 4.096 4.340 0.001 0.000 0.245 55 R C 1.535 177.917 176.300 0.135 0.000 1.137 55 R CA 2.207 58.455 56.100 0.247 0.000 0.947 55 R CB -0.201 30.283 30.300 0.306 0.000 0.865 55 R HN 0.632 nan 8.270 nan 0.000 0.437 56 E N -0.518 119.693 120.200 0.018 0.000 2.358 56 E HA -0.076 4.274 4.350 0.001 0.000 0.195 56 E C 1.566 178.206 176.600 0.066 0.000 1.010 56 E CA 1.434 57.775 56.400 -0.099 0.000 0.856 56 E CB 0.261 29.883 29.700 -0.129 0.000 0.795 56 E HN 0.561 nan 8.360 nan 0.000 0.504 57 T N -4.468 110.166 114.554 0.132 0.000 2.955 57 T HA 0.282 4.632 4.350 0.001 0.000 0.251 57 T C 1.540 176.134 174.700 -0.176 0.000 1.002 57 T CA 0.423 62.542 62.100 0.031 0.000 0.970 57 T CB 0.903 69.833 68.868 0.102 0.000 1.091 57 T HN 0.169 nan 8.240 nan 0.000 0.495 58 G N 0.796 109.530 108.800 -0.110 0.000 2.143 58 G HA2 -0.226 3.735 3.960 0.001 0.000 0.249 58 G HA3 -0.226 3.735 3.960 0.001 0.000 0.249 58 G C -0.143 174.585 174.900 -0.287 0.000 0.981 58 G CA -0.276 44.551 45.100 -0.455 0.000 0.665 58 G HN 0.620 nan 8.290 nan 0.000 0.528 59 W N 0.193 121.450 121.300 -0.072 0.000 2.605 59 W HA 0.571 5.232 4.660 0.003 0.000 0.327 59 W C 0.729 177.230 176.519 -0.030 0.000 1.332 59 W CA -1.057 56.258 57.345 -0.049 0.000 1.403 59 W CB 0.467 29.918 29.460 -0.015 0.000 1.452 59 W HN 0.254 nan 8.180 nan 0.000 0.503 60 L N 6.049 127.440 121.223 0.279 0.000 2.349 60 L HA 0.388 4.729 4.340 0.001 0.000 0.275 60 L C -0.464 176.525 176.870 0.198 0.000 1.115 60 L CA -0.033 54.899 54.840 0.153 0.000 0.820 60 L CB 0.301 42.367 42.059 0.012 0.000 1.135 60 L HN 0.328 nan 8.230 nan 0.000 0.445 61 K N 3.567 124.076 120.400 0.181 0.000 2.512 61 K HA 0.680 5.000 4.320 0.001 0.000 0.263 61 K C -1.626 175.116 176.600 0.237 0.000 0.966 61 K CA -1.016 55.372 56.287 0.168 0.000 0.851 61 K CB 2.255 34.822 32.500 0.111 0.000 1.395 61 K HN 0.330 nan 8.250 nan 0.000 0.440 62 V N 1.054 121.089 119.914 0.203 0.000 2.435 62 V HA 0.212 4.333 4.120 0.001 0.000 0.290 62 V C 0.935 177.061 176.094 0.053 0.000 1.030 62 V CA -0.573 61.790 62.300 0.106 0.000 0.881 62 V CB 1.173 33.081 31.823 0.141 0.000 0.983 62 V HN 1.074 nan 8.190 nan 0.000 0.445 63 T N 0.177 114.640 114.554 -0.152 0.000 3.069 63 T HA 0.263 4.614 4.350 0.001 0.000 0.252 63 T C 0.277 174.660 174.700 -0.527 0.000 1.053 63 T CA 0.053 62.047 62.100 -0.176 0.000 0.964 63 T CB -0.101 68.688 68.868 -0.131 0.000 1.005 63 T HN 0.847 nan 8.240 nan 0.000 0.532 64 Q N -0.666 118.647 119.800 -0.811 0.000 2.630 64 Q HA 0.556 4.897 4.340 0.001 0.000 0.295 64 Q C -3.519 171.932 176.000 -0.915 0.000 0.944 64 Q CA -2.417 52.738 55.803 -1.080 0.000 0.766 64 Q CB 0.544 28.964 28.738 -0.531 0.000 1.471 64 Q HN -0.103 nan 8.270 nan 0.000 0.416 65 P HA 0.163 nan 4.420 nan 0.000 0.271 65 P C -0.864 176.363 177.300 -0.121 0.000 1.216 65 P CA 0.077 63.082 63.100 -0.160 0.000 0.771 65 P CB 0.501 32.175 31.700 -0.043 0.000 0.864 66 L N 2.299 123.502 121.223 -0.032 0.000 2.448 66 L HA 0.560 4.901 4.340 0.001 0.000 0.258 66 L C 0.469 177.356 176.870 0.029 0.000 1.104 66 L CA -0.254 54.586 54.840 -0.000 0.000 0.800 66 L CB 0.593 42.684 42.059 0.053 0.000 1.241 66 L HN 0.293 nan 8.230 nan 0.000 0.472 67 D N -0.415 120.014 120.400 0.048 0.000 2.386 67 D HA 0.143 4.784 4.640 0.001 0.000 0.247 67 D C 0.518 176.839 176.300 0.035 0.000 1.336 67 D CA -0.504 53.514 54.000 0.031 0.000 0.976 67 D CB 1.108 41.914 40.800 0.011 0.000 1.257 67 D HN 0.393 nan 8.370 nan 0.000 0.570 68 R N 2.115 122.636 120.500 0.036 0.000 2.170 68 R HA -0.186 4.154 4.340 0.001 0.000 0.242 68 R C 0.497 176.799 176.300 0.003 0.000 1.145 68 R CA 1.590 57.706 56.100 0.027 0.000 0.984 68 R CB 0.387 30.700 30.300 0.023 0.000 0.869 68 R HN 0.340 nan 8.270 nan 0.000 0.455 69 E N -0.482 119.717 120.200 -0.001 0.000 2.285 69 E HA -0.005 4.345 4.350 0.001 0.000 0.194 69 E C 1.510 178.099 176.600 -0.020 0.000 0.997 69 E CA 1.012 57.405 56.400 -0.011 0.000 0.845 69 E CB 0.084 29.779 29.700 -0.007 0.000 0.782 69 E HN 0.427 nan 8.360 nan 0.000 0.491 70 A N 0.397 123.204 122.820 -0.021 0.000 1.844 70 A HA 0.123 4.443 4.320 0.001 0.000 0.212 70 A C 0.598 178.143 177.584 -0.066 0.000 1.221 70 A CA 0.602 52.619 52.037 -0.033 0.000 0.607 70 A CB 0.391 19.376 19.000 -0.024 0.000 0.878 70 A HN 0.104 nan 8.150 nan 0.000 0.451 71 I N -1.091 119.426 120.570 -0.087 0.000 2.468 71 I HA 0.435 4.606 4.170 0.001 0.000 0.285 71 I C 0.783 176.820 176.117 -0.134 0.000 1.039 71 I CA -0.196 60.987 61.300 -0.195 0.000 1.074 71 I CB 1.003 38.747 38.000 -0.427 0.000 1.228 71 I HN 0.259 nan 8.210 nan 0.000 0.436 72 A N 5.838 128.594 122.820 -0.108 0.000 2.095 72 A HA 0.134 4.454 4.320 0.001 0.000 0.212 72 A C 0.868 178.454 177.584 0.003 0.000 1.162 72 A CA 0.682 52.702 52.037 -0.029 0.000 0.753 72 A CB 0.361 19.346 19.000 -0.026 0.000 0.840 72 A HN 0.647 nan 8.150 nan 0.000 0.468 73 K N -0.991 119.364 120.400 -0.075 0.000 2.525 73 K HA 0.540 4.860 4.320 0.001 0.000 0.254 73 K C -2.076 174.481 176.600 -0.071 0.000 0.934 73 K CA -0.602 55.692 56.287 0.010 0.000 0.802 73 K CB 1.157 33.654 32.500 -0.005 0.000 1.295 73 K HN 0.117 nan 8.250 nan 0.000 0.433 74 Y N 2.774 123.093 120.300 0.032 0.000 2.509 74 Y HA 0.562 5.113 4.550 0.001 0.000 0.341 74 Y C -0.134 175.725 175.900 -0.068 0.000 1.038 74 Y CA -0.885 57.236 58.100 0.036 0.000 1.089 74 Y CB 1.797 40.353 38.460 0.159 0.000 1.241 74 Y HN 0.335 nan 8.280 nan 0.000 0.468 75 I N 4.065 124.680 120.570 0.076 0.000 2.521 75 I HA 0.295 4.465 4.170 0.001 0.000 0.277 75 I C -1.105 174.905 176.117 -0.178 0.000 1.054 75 I CA -0.087 61.145 61.300 -0.113 0.000 1.117 75 I CB 0.599 38.526 38.000 -0.121 0.000 1.217 75 I HN 0.328 nan 8.210 nan 0.000 0.469 76 L N 4.903 125.965 121.223 -0.269 0.000 2.358 76 L HA 0.570 4.910 4.340 0.001 0.000 0.268 76 L C -1.135 175.466 176.870 -0.449 0.000 1.032 76 L CA -0.950 53.753 54.840 -0.228 0.000 0.805 76 L CB 1.270 43.199 42.059 -0.218 0.000 1.253 76 L HN 0.321 nan 8.230 nan 0.000 0.452 77 Y N -0.647 119.574 120.300 -0.132 0.000 2.442 77 Y HA 0.343 4.893 4.550 0.001 0.000 0.344 77 Y C 0.077 175.743 175.900 -0.389 0.000 0.976 77 Y CA -0.766 57.189 58.100 -0.241 0.000 1.040 77 Y CB 2.312 40.648 38.460 -0.206 0.000 1.228 77 Y HN 0.517 nan 8.280 nan 0.000 0.451 78 S N 2.491 118.029 115.700 -0.269 0.000 2.565 78 S HA 0.619 5.089 4.470 0.001 0.000 0.290 78 S C -1.160 173.371 174.600 -0.116 0.000 1.150 78 S CA -0.810 57.250 58.200 -0.234 0.000 1.058 78 S CB 1.188 64.174 63.200 -0.356 0.000 1.032 78 S HN 0.618 nan 8.310 nan 0.000 0.510 79 H N 0.213 119.531 119.070 0.413 0.000 2.667 79 H HA 0.633 5.189 4.556 0.001 0.000 0.353 79 H C -0.891 174.703 175.328 0.443 0.000 1.072 79 H CA -0.641 55.662 56.048 0.425 0.000 1.214 79 H CB 1.858 31.762 29.762 0.237 0.000 1.600 79 H HN 0.899 nan 8.280 nan 0.000 0.527 80 A N 3.494 126.557 122.820 0.404 0.000 2.267 80 A HA 0.548 4.869 4.320 0.001 0.000 0.315 80 A C -0.483 177.077 177.584 -0.041 0.000 1.297 80 A CA -0.572 51.479 52.037 0.022 0.000 0.865 80 A CB 0.502 19.315 19.000 -0.312 0.000 1.165 80 A HN 0.357 nan 8.150 nan 0.000 0.513 81 V N 2.896 122.793 119.914 -0.028 0.000 2.555 81 V HA 0.499 4.619 4.120 0.001 0.000 0.302 81 V C 0.725 176.824 176.094 0.009 0.000 1.038 81 V CA -0.325 61.970 62.300 -0.008 0.000 0.887 81 V CB 1.909 33.739 31.823 0.012 0.000 0.991 81 V HN 1.077 nan 8.190 nan 0.000 0.434 82 S N 3.111 118.805 115.700 -0.010 0.000 2.624 82 S HA 0.181 4.652 4.470 0.001 0.000 0.263 82 S C 1.302 175.936 174.600 0.056 0.000 1.287 82 S CA -0.008 58.202 58.200 0.017 0.000 0.990 82 S CB 1.116 64.305 63.200 -0.017 0.000 0.950 82 S HN 0.658 nan 8.310 nan 0.000 0.561 83 S N 1.105 116.860 115.700 0.092 0.000 2.402 83 S HA -0.145 4.325 4.470 0.001 0.000 0.233 83 S C 1.203 175.798 174.600 -0.008 0.000 1.030 83 S CA 1.612 59.857 58.200 0.075 0.000 1.003 83 S CB -0.830 62.427 63.200 0.095 0.000 0.813 83 S HN 0.813 nan 8.310 nan 0.000 0.477 84 N N 0.732 119.427 118.700 -0.009 0.000 2.421 84 N HA 0.235 4.976 4.740 0.001 0.000 0.201 84 N C 0.783 176.270 175.510 -0.038 0.000 1.198 84 N CA 0.146 53.181 53.050 -0.025 0.000 0.838 84 N CB 0.076 38.552 38.487 -0.019 0.000 1.011 84 N HN 0.452 nan 8.380 nan 0.000 0.463 85 G N 1.459 110.229 108.800 -0.050 0.000 2.273 85 G HA2 -0.307 3.654 3.960 0.001 0.000 0.280 85 G HA3 -0.307 3.654 3.960 0.001 0.000 0.280 85 G C -0.271 174.603 174.900 -0.043 0.000 1.047 85 G CA 0.085 45.150 45.100 -0.058 0.000 0.869 85 G HN 0.485 nan 8.290 nan 0.000 0.502 86 E N -0.136 120.042 120.200 -0.036 0.000 2.176 86 E HA 0.635 4.986 4.350 0.001 0.000 0.267 86 E C 0.474 177.053 176.600 -0.035 0.000 0.893 86 E CA -0.471 55.909 56.400 -0.034 0.000 0.761 86 E CB 1.144 30.825 29.700 -0.032 0.000 1.133 86 E HN 0.653 nan 8.360 nan 0.000 0.409 87 A N 4.099 126.901 122.820 -0.030 0.000 2.489 87 A HA 0.096 4.416 4.320 0.001 0.000 0.289 87 A C 1.070 178.628 177.584 -0.043 0.000 1.216 87 A CA -0.047 51.978 52.037 -0.021 0.000 0.883 87 A CB -0.346 18.652 19.000 -0.002 0.000 1.110 87 A HN 0.578 nan 8.150 nan 0.000 0.523 88 V N -0.470 119.396 119.914 -0.079 0.000 3.406 88 V HA 0.210 4.330 4.120 0.001 0.000 0.263 88 V C 0.360 176.343 176.094 -0.185 0.000 1.172 88 V CA 0.854 63.080 62.300 -0.124 0.000 1.140 88 V CB -0.504 31.230 31.823 -0.148 0.000 0.784 88 V HN 0.661 nan 8.190 nan 0.000 0.467 89 E N 0.293 120.381 120.200 -0.188 0.000 2.383 89 E HA 0.428 4.778 4.350 0.001 0.000 0.275 89 E C -1.595 175.015 176.600 0.017 0.000 0.918 89 E CA -0.630 55.613 56.400 -0.262 0.000 0.764 89 E CB 2.228 31.428 29.700 -0.833 0.000 1.252 89 E HN 0.243 nan 8.360 nan 0.000 0.449 90 D N 2.257 122.720 120.400 0.106 0.000 2.304 90 D HA 0.221 4.862 4.640 0.001 0.000 0.247 90 D C -2.172 174.375 176.300 0.412 0.000 1.089 90 D CA -1.507 52.623 54.000 0.217 0.000 0.910 90 D CB 0.781 41.677 40.800 0.161 0.000 1.199 90 D HN -0.002 nan 8.370 nan 0.000 0.426 91 P HA -0.046 nan 4.420 nan 0.000 0.261 91 P C -0.357 177.097 177.300 0.257 0.000 1.203 91 P CA 0.105 63.373 63.100 0.280 0.000 0.767 91 P CB 0.170 31.970 31.700 0.166 0.000 0.785 92 M N 3.457 123.122 119.600 0.109 0.000 2.077 92 M HA 0.167 4.648 4.480 0.001 0.000 0.348 92 M C 0.339 176.543 176.300 -0.161 0.000 1.252 92 M CA -0.469 54.749 55.300 -0.136 0.000 1.096 92 M CB 0.407 32.567 32.600 -0.733 0.000 1.568 92 M HN 0.303 nan 8.290 nan 0.000 0.456 93 E N 4.798 124.939 120.200 -0.098 0.000 2.384 93 E HA 0.189 4.540 4.350 0.001 0.000 0.266 93 E C -1.304 175.077 176.600 -0.366 0.000 1.012 93 E CA -0.223 55.933 56.400 -0.407 0.000 0.901 93 E CB 0.741 30.230 29.700 -0.350 0.000 0.967 93 E HN 0.603 nan 8.360 nan 0.000 0.435 94 I N 4.816 125.129 120.570 -0.427 0.000 2.466 94 I HA 0.252 4.423 4.170 0.001 0.000 0.289 94 I C -0.620 175.314 176.117 -0.306 0.000 1.026 94 I CA -0.845 60.252 61.300 -0.338 0.000 1.078 94 I CB 1.481 39.269 38.000 -0.353 0.000 1.249 94 I HN 0.283 nan 8.210 nan 0.000 0.429 95 V N 7.082 126.860 119.914 -0.226 0.000 2.409 95 V HA 0.458 4.578 4.120 0.001 0.000 0.291 95 V C -0.238 175.778 176.094 -0.130 0.000 1.020 95 V CA -0.514 61.691 62.300 -0.159 0.000 0.848 95 V CB 2.049 33.803 31.823 -0.114 0.000 0.990 95 V HN 0.409 nan 8.190 nan 0.000 0.430 96 I N 4.105 124.615 120.570 -0.101 0.000 2.330 96 I HA 0.423 4.593 4.170 0.001 0.000 0.289 96 I C 0.540 176.715 176.117 0.097 0.000 1.001 96 I CA 0.311 61.577 61.300 -0.057 0.000 1.193 96 I CB 1.866 39.766 38.000 -0.167 0.000 1.345 96 I HN 0.524 nan 8.210 nan 0.000 0.461 97 T N 5.572 120.166 114.554 0.066 0.000 2.799 97 T HA 0.497 4.848 4.350 0.001 0.000 0.286 97 T C -0.097 174.667 174.700 0.107 0.000 0.973 97 T CA -0.506 61.643 62.100 0.082 0.000 1.035 97 T CB 1.326 70.213 68.868 0.032 0.000 0.932 97 T HN 0.174 nan 8.240 nan 0.000 0.469 98 V N 4.698 124.688 119.914 0.127 0.000 2.364 98 V HA 0.335 4.456 4.120 0.001 0.000 0.272 98 V C 0.926 177.059 176.094 0.066 0.000 1.036 98 V CA -0.890 61.482 62.300 0.120 0.000 0.880 98 V CB 0.818 32.737 31.823 0.161 0.000 0.991 98 V HN 1.102 nan 8.190 nan 0.000 0.460 99 T N 0.864 115.449 114.554 0.052 0.000 2.910 99 T HA 0.363 4.713 4.350 0.001 0.000 0.293 99 T C -0.200 174.515 174.700 0.026 0.000 1.015 99 T CA -0.683 61.435 62.100 0.029 0.000 1.094 99 T CB 1.338 70.219 68.868 0.022 0.000 0.968 99 T HN 0.608 nan 8.240 nan 0.000 0.521 100 D N 0.663 121.070 120.400 0.012 0.000 2.360 100 D HA 0.264 4.904 4.640 0.001 0.000 0.242 100 D C -0.130 176.177 176.300 0.011 0.000 1.184 100 D CA 0.195 54.200 54.000 0.008 0.000 0.930 100 D CB 0.542 41.338 40.800 -0.006 0.000 1.161 100 D HN 0.416 nan 8.370 nan 0.000 0.447 101 Q N 0.881 120.687 119.800 0.011 0.000 2.418 101 Q HA 0.215 4.555 4.340 0.001 0.000 0.282 101 Q C -1.295 174.711 176.000 0.010 0.000 1.044 101 Q CA -0.772 55.039 55.803 0.013 0.000 0.813 101 Q CB 1.624 30.373 28.738 0.018 0.000 1.428 101 Q HN 0.408 nan 8.270 nan 0.000 0.402 102 N N 2.085 120.792 118.700 0.011 0.000 2.968 102 N HA 0.026 4.767 4.740 0.001 0.000 0.271 102 N C -0.727 174.787 175.510 0.006 0.000 1.174 102 N CA 0.048 53.103 53.050 0.008 0.000 1.096 102 N CB 0.156 38.650 38.487 0.012 0.000 1.403 102 N HN 0.396 nan 8.380 nan 0.000 0.522 103 D N -0.142 120.261 120.400 0.005 0.000 2.593 103 D HA 0.152 4.793 4.640 0.001 0.000 0.241 103 D C -0.725 175.576 176.300 0.002 0.000 1.257 103 D CA -0.314 53.689 54.000 0.005 0.000 0.828 103 D CB -0.396 40.410 40.800 0.009 0.000 1.049 103 D HN 0.090 nan 8.370 nan 0.000 0.490 104 N N 0.912 119.611 118.700 -0.002 0.000 2.500 104 N HA 0.208 4.948 4.740 0.001 0.000 0.291 104 N C -0.589 174.914 175.510 -0.012 0.000 1.092 104 N CA -0.461 52.586 53.050 -0.005 0.000 0.890 104 N CB 2.344 40.827 38.487 -0.008 0.000 1.466 104 N HN 0.005 nan 8.380 nan 0.000 0.507 105 R N 1.497 121.991 120.500 -0.009 0.000 2.641 105 R HA 0.298 4.638 4.340 0.001 0.000 0.269 105 R C -2.125 174.155 176.300 -0.034 0.000 1.074 105 R CA -1.088 55.003 56.100 -0.016 0.000 1.133 105 R CB 0.148 30.449 30.300 0.001 0.000 1.029 105 R HN 0.249 nan 8.270 nan 0.000 0.488 106 P HA 0.047 nan 4.420 nan 0.000 0.272 106 P C -1.028 176.206 177.300 -0.110 0.000 1.240 106 P CA 0.024 63.055 63.100 -0.116 0.000 0.791 106 P CB 0.638 32.222 31.700 -0.193 0.000 0.978 107 E N 0.252 120.376 120.200 -0.126 0.000 2.275 107 E HA 0.336 4.687 4.350 0.001 0.000 0.270 107 E C -1.030 175.533 176.600 -0.062 0.000 0.882 107 E CA -0.594 55.776 56.400 -0.050 0.000 0.758 107 E CB 1.027 30.736 29.700 0.015 0.000 1.195 107 E HN 0.241 nan 8.360 nan 0.000 0.419 108 F N 1.236 121.281 119.950 0.159 0.000 2.443 108 F HA 0.020 4.547 4.527 0.000 0.000 0.353 108 F C 2.079 177.997 175.800 0.198 0.000 1.101 108 F CA 0.130 58.289 58.000 0.265 0.000 1.226 108 F CB 1.011 40.229 39.000 0.362 0.000 1.140 108 F HN 0.490 nan 8.300 nan 0.000 0.557 109 T N -0.752 114.064 114.554 0.437 0.000 2.977 109 T HA -0.087 4.263 4.350 0.001 0.000 0.271 109 T C 0.394 175.100 174.700 0.011 0.000 1.105 109 T CA 0.952 63.181 62.100 0.214 0.000 1.116 109 T CB -0.281 68.727 68.868 0.234 0.000 0.878 109 T HN 0.616 nan 8.240 nan 0.000 0.509 110 Q N -0.791 118.888 119.800 -0.201 0.000 2.501 110 Q HA 0.424 4.764 4.340 0.001 0.000 0.288 110 Q C 0.394 176.168 176.000 -0.376 0.000 1.051 110 Q CA -0.677 54.831 55.803 -0.491 0.000 0.788 110 Q CB 2.107 30.235 28.738 -1.016 0.000 1.469 110 Q HN 0.159 nan 8.270 nan 0.000 0.416 111 E N -0.089 119.952 120.200 -0.265 0.000 2.230 111 E HA 0.016 4.367 4.350 0.001 0.000 0.192 111 E C -0.203 176.294 176.600 -0.171 0.000 0.987 111 E CA 0.446 56.761 56.400 -0.141 0.000 0.841 111 E CB 0.738 30.387 29.700 -0.085 0.000 0.783 111 E HN 0.359 nan 8.360 nan 0.000 0.481 112 V N -1.069 118.683 119.914 -0.270 0.000 2.653 112 V HA 0.430 4.551 4.120 0.001 0.000 0.298 112 V C -0.937 175.020 176.094 -0.227 0.000 1.097 112 V CA -1.049 61.156 62.300 -0.159 0.000 0.908 112 V CB 0.524 32.292 31.823 -0.091 0.000 1.024 112 V HN -0.089 nan 8.190 nan 0.000 0.435 113 F N 1.675 121.561 119.950 -0.106 0.000 2.399 113 F HA 0.780 5.307 4.527 0.000 0.000 0.328 113 F C 0.743 176.491 175.800 -0.086 0.000 1.084 113 F CA -0.357 57.592 58.000 -0.085 0.000 1.053 113 F CB 1.560 40.501 39.000 -0.098 0.000 1.209 113 F HN 0.594 nan 8.300 nan 0.000 0.502 114 E N 0.087 120.354 120.200 0.111 0.000 2.317 114 E HA 0.721 5.071 4.350 0.001 0.000 0.270 114 E C -0.362 176.253 176.600 0.025 0.000 0.885 114 E CA -0.857 55.566 56.400 0.037 0.000 0.760 114 E CB 2.579 32.284 29.700 0.008 0.000 1.227 114 E HN 0.813 nan 8.360 nan 0.000 0.434 115 G N 0.353 109.150 108.800 -0.006 0.000 2.749 115 G HA2 0.632 4.593 3.960 0.001 0.000 0.300 115 G HA3 0.632 4.593 3.960 0.001 0.000 0.300 115 G C -1.266 173.631 174.900 -0.005 0.000 1.352 115 G CA -0.506 44.587 45.100 -0.012 0.000 0.789 115 G HN 0.361 nan 8.290 nan 0.000 0.509 116 S N -1.637 114.067 115.700 0.008 0.000 2.533 116 S HA 0.691 5.161 4.470 0.001 0.000 0.271 116 S C -1.410 173.226 174.600 0.059 0.000 1.143 116 S CA -0.530 57.692 58.200 0.036 0.000 0.891 116 S CB 1.840 65.060 63.200 0.032 0.000 1.105 116 S HN 1.227 nan 8.310 nan 0.000 0.468 117 V N 1.691 121.668 119.914 0.105 0.000 2.789 117 V HA 0.877 4.998 4.120 0.001 0.000 0.311 117 V C -0.462 175.699 176.094 0.112 0.000 1.073 117 V CA -0.749 61.630 62.300 0.131 0.000 0.921 117 V CB 1.696 33.663 31.823 0.240 0.000 1.009 117 V HN 1.169 nan 8.190 nan 0.000 0.426 118 A N 4.408 127.278 122.820 0.084 0.000 2.366 118 A HA 0.467 4.788 4.320 0.001 0.000 0.272 118 A C 0.209 177.833 177.584 0.066 0.000 1.135 118 A CA -0.232 51.843 52.037 0.064 0.000 0.804 118 A CB 0.244 19.271 19.000 0.045 0.000 1.064 118 A HN 0.971 nan 8.150 nan 0.000 0.499 119 E N 1.727 121.964 120.200 0.062 0.000 2.351 119 E HA 0.348 4.698 4.350 0.001 0.000 0.266 119 E C 1.075 177.698 176.600 0.038 0.000 1.031 119 E CA 0.858 57.292 56.400 0.057 0.000 0.911 119 E CB -0.010 29.722 29.700 0.053 0.000 0.986 119 E HN 1.352 nan 8.360 nan 0.000 0.446 120 G N 2.807 111.625 108.800 0.030 0.000 2.201 120 G HA2 -0.258 3.703 3.960 0.001 0.000 0.212 120 G HA3 -0.258 3.703 3.960 0.001 0.000 0.212 120 G C 0.277 175.186 174.900 0.015 0.000 0.994 120 G CA -0.147 44.965 45.100 0.020 0.000 0.644 120 G HN 0.896 nan 8.290 nan 0.000 0.508 121 A N 0.844 123.676 122.820 0.020 0.000 2.548 121 A HA 0.535 4.856 4.320 0.001 0.000 0.247 121 A C 1.097 178.684 177.584 0.005 0.000 1.067 121 A CA 0.659 52.707 52.037 0.019 0.000 0.757 121 A CB 0.324 19.345 19.000 0.034 0.000 0.996 121 A HN 1.309 nan 8.150 nan 0.000 0.504 122 V N 5.587 125.505 119.914 0.006 0.000 2.788 122 V HA 0.038 4.158 4.120 0.001 0.000 0.307 122 V C -1.856 174.234 176.094 -0.007 0.000 1.069 122 V CA -0.494 61.806 62.300 -0.000 0.000 1.173 122 V CB 0.368 32.193 31.823 0.003 0.000 0.925 122 V HN 0.772 nan 8.190 nan 0.000 0.492 123 P HA 0.273 nan 4.420 nan 0.000 0.264 123 P C 0.829 178.123 177.300 -0.009 0.000 1.193 123 P CA 1.397 64.483 63.100 -0.023 0.000 0.763 123 P CB 0.617 32.303 31.700 -0.024 0.000 0.810 124 G N 1.552 110.350 108.800 -0.004 0.000 2.231 124 G HA2 -0.187 3.773 3.960 0.001 0.000 0.206 124 G HA3 -0.187 3.773 3.960 0.001 0.000 0.206 124 G C 0.273 175.182 174.900 0.016 0.000 0.996 124 G CA 0.072 45.176 45.100 0.007 0.000 0.645 124 G HN 0.741 nan 8.290 nan 0.000 0.498 125 T N 0.431 114.997 114.554 0.019 0.000 2.930 125 T HA 0.554 4.905 4.350 0.001 0.000 0.306 125 T C 0.552 175.277 174.700 0.041 0.000 1.045 125 T CA 0.583 62.700 62.100 0.028 0.000 1.134 125 T CB 1.604 70.490 68.868 0.030 0.000 0.961 125 T HN 0.528 nan 8.240 nan 0.000 0.545 126 S N 2.176 117.895 115.700 0.031 0.000 2.528 126 S HA 0.264 4.734 4.470 0.001 0.000 0.277 126 S C 1.221 175.841 174.600 0.034 0.000 1.297 126 S CA -0.991 57.225 58.200 0.027 0.000 1.052 126 S CB 1.243 64.450 63.200 0.011 0.000 0.917 126 S HN 0.628 nan 8.310 nan 0.000 0.492 127 V N 3.202 123.135 119.914 0.032 0.000 2.484 127 V HA 0.288 4.409 4.120 0.001 0.000 0.236 127 V C 0.500 176.581 176.094 -0.023 0.000 1.062 127 V CA 0.977 63.290 62.300 0.021 0.000 1.081 127 V CB -0.307 31.528 31.823 0.020 0.000 0.751 127 V HN 0.924 nan 8.190 nan 0.000 0.484 128 M N -1.014 118.549 119.600 -0.061 0.000 3.084 128 M HA 0.555 5.035 4.480 0.001 0.000 0.273 128 M C -1.338 174.891 176.300 -0.119 0.000 1.242 128 M CA -0.841 54.415 55.300 -0.075 0.000 0.819 128 M CB 2.352 34.902 32.600 -0.084 0.000 1.625 128 M HN -0.060 nan 8.290 nan 0.000 0.493 129 K N 1.438 121.756 120.400 -0.136 0.000 2.371 129 K HA 0.774 5.094 4.320 0.001 0.000 0.251 129 K C -1.289 175.090 176.600 -0.368 0.000 0.934 129 K CA -0.778 55.382 56.287 -0.212 0.000 0.798 129 K CB 2.486 34.905 32.500 -0.136 0.000 1.204 129 K HN 0.740 nan 8.250 nan 0.000 0.427 130 V N -0.561 119.007 119.914 -0.578 0.000 2.975 130 V HA 0.776 4.896 4.120 0.001 0.000 0.318 130 V C -0.694 175.023 176.094 -0.628 0.000 1.077 130 V CA -0.570 61.129 62.300 -1.001 0.000 1.000 130 V CB 1.653 32.875 31.823 -1.001 0.000 1.066 130 V HN 0.769 nan 8.190 nan 0.000 0.452 131 S N 0.349 115.853 115.700 -0.326 0.000 2.541 131 S HA 0.932 5.403 4.470 0.001 0.000 0.271 131 S C -0.481 174.310 174.600 0.318 0.000 1.133 131 S CA -0.113 58.141 58.200 0.091 0.000 0.876 131 S CB 1.626 64.930 63.200 0.174 0.000 1.105 131 S HN 1.694 nan 8.310 nan 0.000 0.470 132 A N 1.543 124.492 122.820 0.214 0.000 2.572 132 A HA 0.946 5.267 4.320 0.001 0.000 0.295 132 A C -0.530 177.058 177.584 0.006 0.000 1.072 132 A CA -0.851 51.177 52.037 -0.015 0.000 0.691 132 A CB 1.525 20.298 19.000 -0.379 0.000 1.291 132 A HN 0.919 nan 8.150 nan 0.000 0.404 133 T N -1.171 113.365 114.554 -0.031 0.000 2.906 133 T HA 0.755 5.106 4.350 0.001 0.000 0.295 133 T C -1.502 173.168 174.700 -0.050 0.000 1.075 133 T CA -0.625 61.463 62.100 -0.020 0.000 1.005 133 T CB 2.129 71.002 68.868 0.009 0.000 1.136 133 T HN 0.574 nan 8.240 nan 0.000 0.498 134 D N 0.070 120.445 120.400 -0.043 0.000 2.757 134 D HA 0.479 5.120 4.640 0.001 0.000 0.249 134 D C 0.869 177.153 176.300 -0.027 0.000 1.168 134 D CA -0.677 53.297 54.000 -0.044 0.000 0.870 134 D CB 2.167 42.933 40.800 -0.056 0.000 1.411 134 D HN 0.673 nan 8.370 nan 0.000 0.525 135 A N 3.798 126.605 122.820 -0.020 0.000 2.125 135 A HA -0.069 4.252 4.320 0.001 0.000 0.219 135 A C 0.839 178.414 177.584 -0.016 0.000 1.156 135 A CA 0.809 52.837 52.037 -0.014 0.000 0.671 135 A CB -0.085 18.909 19.000 -0.010 0.000 0.794 135 A HN 0.562 nan 8.150 nan 0.000 0.459 136 D N 0.187 120.576 120.400 -0.018 0.000 2.380 136 D HA 0.139 4.779 4.640 0.001 0.000 0.254 136 D C -0.279 176.007 176.300 -0.024 0.000 1.288 136 D CA -0.174 53.815 54.000 -0.017 0.000 1.008 136 D CB 0.124 40.915 40.800 -0.014 0.000 1.099 136 D HN 0.112 nan 8.370 nan 0.000 0.537 137 D N 0.146 120.530 120.400 -0.028 0.000 2.344 137 D HA 0.017 4.658 4.640 0.001 0.000 0.253 137 D C 0.163 176.428 176.300 -0.058 0.000 1.255 137 D CA -0.060 53.916 54.000 -0.039 0.000 0.894 137 D CB 0.508 41.284 40.800 -0.040 0.000 1.067 137 D HN 0.109 nan 8.370 nan 0.000 0.492 138 D N 2.354 122.722 120.400 -0.054 0.000 2.354 138 D HA -0.039 4.602 4.640 0.001 0.000 0.209 138 D C 1.759 178.009 176.300 -0.083 0.000 1.015 138 D CA 0.268 54.228 54.000 -0.066 0.000 0.867 138 D CB 0.609 41.383 40.800 -0.043 0.000 0.933 138 D HN 0.231 nan 8.370 nan 0.000 0.520 139 V N 1.372 121.243 119.914 -0.071 0.000 2.283 139 V HA -0.105 4.016 4.120 0.001 0.000 0.243 139 V C 1.358 177.392 176.094 -0.101 0.000 1.039 139 V CA 1.673 63.931 62.300 -0.070 0.000 1.016 139 V CB -0.417 31.376 31.823 -0.049 0.000 0.650 139 V HN 0.408 nan 8.190 nan 0.000 0.449 140 N N 0.174 118.808 118.700 -0.110 0.000 2.365 140 N HA 0.117 4.857 4.740 0.001 0.000 0.257 140 N C 0.051 175.449 175.510 -0.187 0.000 1.287 140 N CA 0.542 53.510 53.050 -0.137 0.000 0.882 140 N CB 1.250 39.685 38.487 -0.087 0.000 1.250 140 N HN 0.600 nan 8.380 nan 0.000 0.507 141 T N -3.699 110.706 114.554 -0.249 0.000 2.762 141 T HA 0.373 4.723 4.350 0.001 0.000 0.301 141 T C -0.839 173.623 174.700 -0.396 0.000 1.299 141 T CA -0.542 61.392 62.100 -0.278 0.000 1.005 141 T CB 0.892 69.697 68.868 -0.105 0.000 1.377 141 T HN -0.048 nan 8.240 nan 0.000 0.504 142 Y N 0.249 120.537 120.300 -0.020 0.000 2.485 142 Y HA 0.391 4.941 4.550 0.000 0.000 0.260 142 Y C 1.907 177.788 175.900 -0.033 0.000 1.173 142 Y CA -0.660 57.423 58.100 -0.027 0.000 1.252 142 Y CB -0.529 37.916 38.460 -0.026 0.000 1.123 142 Y HN 0.661 nan 8.280 nan 0.000 0.524 143 N N 0.430 119.162 118.700 0.053 0.000 2.635 143 N HA 0.007 4.747 4.740 0.001 0.000 0.191 143 N C 0.999 176.511 175.510 0.004 0.000 1.155 143 N CA 0.655 53.721 53.050 0.027 0.000 0.927 143 N CB 0.136 38.627 38.487 0.007 0.000 0.976 143 N HN 0.254 nan 8.380 nan 0.000 0.448 144 A N -0.025 122.796 122.820 0.001 0.000 2.524 144 A HA 0.481 4.802 4.320 0.001 0.000 0.267 144 A C -0.022 177.548 177.584 -0.022 0.000 0.881 144 A CA -0.426 51.597 52.037 -0.023 0.000 1.077 144 A CB 0.328 19.310 19.000 -0.030 0.000 1.220 144 A HN 0.152 nan 8.150 nan 0.000 0.488 145 A N 0.843 123.671 122.820 0.014 0.000 2.343 145 A HA 0.642 4.962 4.320 0.001 0.000 0.305 145 A C -0.297 177.248 177.584 -0.064 0.000 1.308 145 A CA -0.041 52.009 52.037 0.021 0.000 0.949 145 A CB -0.597 18.487 19.000 0.141 0.000 1.148 145 A HN 0.373 nan 8.150 nan 0.000 0.545 146 I N 2.109 122.595 120.570 -0.140 0.000 2.396 146 I HA 0.507 4.677 4.170 0.001 0.000 0.292 146 I C 0.620 176.506 176.117 -0.385 0.000 0.999 146 I CA 0.400 61.522 61.300 -0.296 0.000 1.310 146 I CB 1.877 39.632 38.000 -0.409 0.000 1.404 146 I HN 0.637 nan 8.210 nan 0.000 0.496 147 A N 6.013 128.588 122.820 -0.409 0.000 2.353 147 A HA 0.731 5.051 4.320 0.001 0.000 0.299 147 A C -1.366 176.018 177.584 -0.334 0.000 1.089 147 A CA -0.457 51.395 52.037 -0.309 0.000 0.736 147 A CB 0.389 19.307 19.000 -0.137 0.000 1.195 147 A HN 0.507 nan 8.150 nan 0.000 0.447 148 Y N 1.112 121.417 120.300 0.008 0.000 2.320 148 Y HA 0.644 5.195 4.550 0.001 0.000 0.324 148 Y C 1.190 177.112 175.900 0.037 0.000 1.190 148 Y CA 0.192 58.316 58.100 0.039 0.000 1.215 148 Y CB 1.875 40.361 38.460 0.044 0.000 1.221 148 Y HN 0.756 nan 8.280 nan 0.000 0.486 149 T N -0.856 113.832 114.554 0.224 0.000 2.868 149 T HA 0.648 4.999 4.350 0.001 0.000 0.306 149 T C -1.081 173.686 174.700 0.111 0.000 1.224 149 T CA -0.844 61.334 62.100 0.129 0.000 1.012 149 T CB 1.193 70.112 68.868 0.084 0.000 1.221 149 T HN 0.458 nan 8.240 nan 0.000 0.499 150 I N 2.735 123.346 120.570 0.068 0.000 2.307 150 I HA 0.234 4.404 4.170 0.001 0.000 0.289 150 I C 1.206 177.348 176.117 0.041 0.000 1.021 150 I CA -0.716 60.609 61.300 0.043 0.000 1.224 150 I CB 1.600 39.616 38.000 0.028 0.000 1.376 150 I HN 0.556 nan 8.210 nan 0.000 0.470 151 V N 4.223 124.162 119.914 0.041 0.000 2.548 151 V HA -0.071 4.050 4.120 0.001 0.000 0.249 151 V C 0.841 176.952 176.094 0.028 0.000 1.055 151 V CA 1.226 63.548 62.300 0.037 0.000 1.065 151 V CB -0.597 31.251 31.823 0.042 0.000 0.681 151 V HN 0.900 nan 8.190 nan 0.000 0.462 152 S N -1.645 114.069 115.700 0.024 0.000 2.615 152 S HA 0.515 4.986 4.470 0.001 0.000 0.268 152 S C -1.225 173.392 174.600 0.029 0.000 1.146 152 S CA -0.790 57.424 58.200 0.025 0.000 0.818 152 S CB 2.450 65.665 63.200 0.025 0.000 1.111 152 S HN 0.238 nan 8.310 nan 0.000 0.465 153 Q N 0.093 119.916 119.800 0.039 0.000 2.394 153 Q HA 0.658 4.999 4.340 0.001 0.000 0.273 153 Q C -2.288 173.768 176.000 0.094 0.000 1.089 153 Q CA -0.419 55.425 55.803 0.069 0.000 0.812 153 Q CB 2.070 30.830 28.738 0.037 0.000 1.353 153 Q HN 0.785 nan 8.270 nan 0.000 0.438 154 D N 3.782 124.275 120.400 0.155 0.000 2.891 154 D HA 0.375 5.016 4.640 0.001 0.000 0.224 154 D C -2.687 173.708 176.300 0.158 0.000 1.321 154 D CA -1.309 52.764 54.000 0.121 0.000 0.929 154 D CB 2.144 42.984 40.800 0.067 0.000 1.551 154 D HN 0.215 nan 8.370 nan 0.000 0.574 155 P HA 0.171 nan 4.420 nan 0.000 0.274 155 P C -0.332 177.019 177.300 0.085 0.000 1.237 155 P CA -0.206 62.931 63.100 0.061 0.000 0.793 155 P CB 0.875 32.575 31.700 -0.000 0.000 0.977 156 E N 0.605 120.813 120.200 0.013 0.000 2.330 156 E HA 0.146 4.497 4.350 0.001 0.000 0.210 156 E C -0.500 176.049 176.600 -0.084 0.000 1.256 156 E CA -0.039 56.353 56.400 -0.013 0.000 1.346 156 E CB -0.283 29.417 29.700 -0.001 0.000 1.308 156 E HN 0.232 nan 8.360 nan 0.000 0.441 157 L N -0.488 120.620 121.223 -0.192 0.000 2.401 157 L HA 0.285 4.625 4.340 0.001 0.000 0.266 157 L C -1.835 174.748 176.870 -0.478 0.000 0.991 157 L CA -2.262 52.330 54.840 -0.414 0.000 0.818 157 L CB 1.731 43.330 42.059 -0.768 0.000 1.321 157 L HN -0.174 nan 8.230 nan 0.000 0.413 158 P HA -0.090 nan 4.420 nan 0.000 0.216 158 P C -0.859 176.464 177.300 0.037 0.000 1.150 158 P CA 1.316 64.370 63.100 -0.077 0.000 0.837 158 P CB 0.141 31.894 31.700 0.088 0.000 0.786 159 H N -4.735 114.265 119.070 -0.116 0.000 2.990 159 H HA 0.418 4.975 4.556 0.001 0.000 0.343 159 H C 0.308 175.579 175.328 -0.094 0.000 1.270 159 H CA -1.263 54.731 56.048 -0.089 0.000 1.118 159 H CB 0.784 30.502 29.762 -0.074 0.000 1.861 159 H HN -0.265 nan 8.280 nan 0.000 0.544 160 K N 0.206 120.620 120.400 0.023 0.000 2.522 160 K HA 0.168 4.489 4.320 0.001 0.000 0.194 160 K C -0.624 175.947 176.600 -0.050 0.000 1.026 160 K CA 0.151 56.419 56.287 -0.032 0.000 1.119 160 K CB -0.303 32.205 32.500 0.013 0.000 0.856 160 K HN 0.425 nan 8.250 nan 0.000 0.513 161 N N 0.700 119.350 118.700 -0.084 0.000 2.703 161 N HA 0.176 4.917 4.740 0.001 0.000 0.283 161 N C -0.131 175.224 175.510 -0.259 0.000 1.851 161 N CA -0.275 52.740 53.050 -0.059 0.000 0.826 161 N CB 1.049 39.595 38.487 0.098 0.000 1.239 161 N HN 0.018 nan 8.380 nan 0.000 0.495 162 M N -0.499 118.813 119.600 -0.480 0.000 2.287 162 M HA 0.240 4.721 4.480 0.001 0.000 0.266 162 M C -0.140 175.717 176.300 -0.738 0.000 1.079 162 M CA 1.108 55.950 55.300 -0.763 0.000 1.146 162 M CB -0.371 31.552 32.600 -1.129 0.000 1.374 162 M HN 0.132 nan 8.290 nan 0.000 0.435 163 F N -1.329 118.484 119.950 -0.228 0.000 2.639 163 F HA 0.574 5.102 4.527 0.001 0.000 0.339 163 F C 0.404 176.148 175.800 -0.094 0.000 1.071 163 F CA -0.860 57.054 58.000 -0.144 0.000 0.994 163 F CB 1.488 40.400 39.000 -0.147 0.000 1.341 163 F HN -0.292 nan 8.300 nan 0.000 0.498 164 T N 0.272 114.921 114.554 0.160 0.000 2.868 164 T HA 0.602 4.952 4.350 0.001 0.000 0.306 164 T C -2.076 172.656 174.700 0.052 0.000 1.224 164 T CA -0.583 61.562 62.100 0.076 0.000 1.012 164 T CB 1.720 70.615 68.868 0.045 0.000 1.221 164 T HN 0.549 nan 8.240 nan 0.000 0.499 165 V N 4.257 124.191 119.914 0.032 0.000 2.604 165 V HA 0.574 4.695 4.120 0.001 0.000 0.305 165 V C -0.205 175.910 176.094 0.035 0.000 1.043 165 V CA -0.989 61.317 62.300 0.009 0.000 0.888 165 V CB 1.781 33.596 31.823 -0.013 0.000 0.995 165 V HN 0.937 nan 8.190 nan 0.000 0.429 166 N N 5.139 123.853 118.700 0.024 0.000 2.427 166 N HA 0.050 4.791 4.740 0.001 0.000 0.269 166 N C 1.219 176.793 175.510 0.107 0.000 1.235 166 N CA 0.549 53.627 53.050 0.048 0.000 0.934 166 N CB 0.442 38.947 38.487 0.032 0.000 1.121 166 N HN 0.809 nan 8.380 nan 0.000 0.480 167 R N 3.170 123.732 120.500 0.103 0.000 2.153 167 R HA -0.208 4.132 4.340 0.001 0.000 0.252 167 R C 0.308 176.702 176.300 0.157 0.000 1.158 167 R CA 2.039 58.213 56.100 0.122 0.000 0.975 167 R CB 0.223 30.557 30.300 0.057 0.000 0.871 167 R HN 0.632 nan 8.270 nan 0.000 0.450 168 D N -1.404 119.077 120.400 0.134 0.000 2.394 168 D HA -0.073 4.567 4.640 0.001 0.000 0.237 168 D C 1.908 178.351 176.300 0.238 0.000 1.028 168 D CA 1.886 55.965 54.000 0.132 0.000 0.937 168 D CB -0.688 40.155 40.800 0.071 0.000 1.072 168 D HN 0.353 nan 8.370 nan 0.000 0.457 169 T N -1.498 113.144 114.554 0.147 0.000 2.803 169 T HA 0.027 4.377 4.350 0.001 0.000 0.269 169 T C 1.755 176.457 174.700 0.004 0.000 1.052 169 T CA 1.747 63.905 62.100 0.096 0.000 1.136 169 T CB -0.347 68.540 68.868 0.032 0.000 0.864 169 T HN 0.349 nan 8.240 nan 0.000 0.467 170 G N 0.288 109.052 108.800 -0.060 0.000 2.143 170 G HA2 -0.197 3.763 3.960 0.001 0.000 0.249 170 G HA3 -0.197 3.763 3.960 0.001 0.000 0.249 170 G C 0.042 174.735 174.900 -0.345 0.000 0.981 170 G CA -0.053 44.721 45.100 -0.542 0.000 0.665 170 G HN 0.763 nan 8.290 nan 0.000 0.528 171 V N 1.429 121.245 119.914 -0.164 0.000 2.455 171 V HA 0.470 4.590 4.120 0.001 0.000 0.273 171 V C 0.730 176.767 176.094 -0.095 0.000 1.045 171 V CA -0.365 61.861 62.300 -0.123 0.000 0.976 171 V CB 1.134 32.920 31.823 -0.061 0.000 0.993 171 V HN 0.291 nan 8.190 nan 0.000 0.475 172 I N 4.970 125.471 120.570 -0.115 0.000 2.312 172 I HA 0.308 4.479 4.170 0.001 0.000 0.291 172 I C 0.618 176.737 176.117 0.003 0.000 1.031 172 I CA 1.029 62.282 61.300 -0.078 0.000 1.293 172 I CB 1.095 38.993 38.000 -0.171 0.000 1.403 172 I HN 0.521 nan 8.210 nan 0.000 0.484 173 S N 4.110 119.853 115.700 0.071 0.000 2.664 173 S HA 0.537 5.007 4.470 0.001 0.000 0.304 173 S C -0.672 174.053 174.600 0.208 0.000 1.099 173 S CA -0.693 57.573 58.200 0.110 0.000 1.003 173 S CB 2.298 65.530 63.200 0.054 0.000 1.092 173 S HN 0.417 nan 8.310 nan 0.000 0.525 174 V N 3.837 123.839 119.914 0.148 0.000 2.408 174 V HA 0.232 4.353 4.120 0.001 0.000 0.267 174 V C 0.669 176.716 176.094 -0.079 0.000 1.047 174 V CA -0.124 62.164 62.300 -0.020 0.000 0.937 174 V CB 0.664 32.446 31.823 -0.070 0.000 0.999 174 V HN 0.849 nan 8.190 nan 0.000 0.472 175 L N 6.230 127.373 121.223 -0.133 0.000 2.068 175 L HA 0.218 4.559 4.340 0.001 0.000 0.204 175 L C 1.300 178.126 176.870 -0.074 0.000 1.076 175 L CA 2.190 56.984 54.840 -0.076 0.000 0.753 175 L CB -0.127 41.900 42.059 -0.054 0.000 0.910 175 L HN 0.881 nan 8.230 nan 0.000 0.439 176 T N -2.756 111.725 114.554 -0.120 0.000 2.926 176 T HA 0.618 4.968 4.350 0.001 0.000 0.289 176 T C -0.017 174.629 174.700 -0.091 0.000 1.054 176 T CA -0.231 61.840 62.100 -0.048 0.000 1.015 176 T CB 1.324 70.258 68.868 0.110 0.000 1.167 176 T HN 0.322 nan 8.240 nan 0.000 0.526 177 S N -0.783 114.901 115.700 -0.026 0.000 2.632 177 S HA 0.689 5.160 4.470 0.001 0.000 0.271 177 S C 1.028 175.626 174.600 -0.003 0.000 1.260 177 S CA -0.144 58.040 58.200 -0.027 0.000 1.010 177 S CB 0.655 63.851 63.200 -0.006 0.000 0.965 177 S HN 2.256 nan 8.310 nan 0.000 0.534 178 G N 0.165 108.965 108.800 0.001 0.000 2.147 178 G HA2 -0.118 3.842 3.960 0.001 0.000 0.128 178 G HA3 -0.118 3.842 3.960 0.001 0.000 0.128 178 G C -0.327 174.606 174.900 0.055 0.000 1.026 178 G CA -0.608 44.514 45.100 0.037 0.000 0.693 178 G HN 0.702 nan 8.290 nan 0.000 0.499 179 L N 1.285 122.531 121.223 0.038 0.000 2.418 179 L HA 0.438 4.779 4.340 0.001 0.000 0.274 179 L C 0.013 176.962 176.870 0.131 0.000 1.135 179 L CA -0.031 54.874 54.840 0.108 0.000 0.870 179 L CB 0.919 43.028 42.059 0.084 0.000 1.154 179 L HN 0.203 nan 8.230 nan 0.000 0.462 180 D N 2.486 123.000 120.400 0.191 0.000 2.454 180 D HA 0.152 4.792 4.640 0.001 0.000 0.247 180 D C 0.949 177.281 176.300 0.053 0.000 1.129 180 D CA -0.493 53.571 54.000 0.106 0.000 0.877 180 D CB 0.916 41.777 40.800 0.101 0.000 1.082 180 D HN 0.341 nan 8.370 nan 0.000 0.537 181 R N 2.682 123.200 120.500 0.031 0.000 2.120 181 R HA -0.089 4.251 4.340 0.001 0.000 0.234 181 R C 0.832 177.096 176.300 -0.059 0.000 1.123 181 R CA 1.303 57.404 56.100 0.002 0.000 0.975 181 R CB 0.244 30.551 30.300 0.012 0.000 0.866 181 R HN 0.476 nan 8.270 nan 0.000 0.446 182 E N -0.753 119.399 120.200 -0.080 0.000 2.502 182 E HA -0.032 4.318 4.350 0.001 0.000 0.194 182 E C 0.911 177.387 176.600 -0.206 0.000 1.062 182 E CA 0.252 56.585 56.400 -0.113 0.000 0.867 182 E CB 0.444 30.097 29.700 -0.079 0.000 0.888 182 E HN 0.197 nan 8.360 nan 0.000 0.510 183 S N -0.855 114.632 115.700 -0.354 0.000 2.741 183 S HA 0.093 4.563 4.470 0.001 0.000 0.245 183 S C -0.605 173.424 174.600 -0.952 0.000 1.083 183 S CA -0.283 57.492 58.200 -0.709 0.000 0.873 183 S CB 0.448 63.067 63.200 -0.969 0.000 0.814 183 S HN 0.157 nan 8.310 nan 0.000 0.476 184 Y N 1.744 122.003 120.300 -0.069 0.000 2.609 184 Y HA 0.454 5.005 4.550 0.001 0.000 0.350 184 Y C -2.369 173.397 175.900 -0.223 0.000 1.050 184 Y CA -2.105 55.890 58.100 -0.176 0.000 1.290 184 Y CB 1.187 39.531 38.460 -0.194 0.000 1.094 184 Y HN 0.090 nan 8.280 nan 0.000 0.583 185 P HA 0.079 nan 4.420 nan 0.000 0.240 185 P C -0.034 177.207 177.300 -0.099 0.000 1.190 185 P CA 0.589 63.642 63.100 -0.079 0.000 0.781 185 P CB 0.940 32.603 31.700 -0.061 0.000 0.931 186 T N 0.083 114.515 114.554 -0.203 0.000 3.109 186 T HA 0.377 4.727 4.350 0.001 0.000 0.311 186 T C -1.459 173.073 174.700 -0.281 0.000 1.011 186 T CA -0.208 61.795 62.100 -0.161 0.000 1.026 186 T CB 0.786 69.607 68.868 -0.077 0.000 1.047 186 T HN -0.234 nan 8.240 nan 0.000 0.448 187 Y N 1.528 121.868 120.300 0.067 0.000 2.342 187 Y HA 0.497 5.047 4.550 0.001 0.000 0.334 187 Y C 1.039 176.933 175.900 -0.009 0.000 1.067 187 Y CA -0.685 57.450 58.100 0.058 0.000 1.128 187 Y CB 1.634 40.182 38.460 0.146 0.000 1.200 187 Y HN 0.433 nan 8.280 nan 0.000 0.464 188 T N 5.462 120.108 114.554 0.153 0.000 3.053 188 T HA 0.439 4.789 4.350 0.001 0.000 0.363 188 T C -0.292 174.439 174.700 0.051 0.000 1.239 188 T CA -0.573 61.563 62.100 0.061 0.000 1.071 188 T CB -0.358 68.529 68.868 0.032 0.000 1.089 188 T HN 0.330 nan 8.240 nan 0.000 0.527 189 L N 2.335 123.560 121.223 0.004 0.000 2.375 189 L HA 0.555 4.896 4.340 0.001 0.000 0.271 189 L C 0.051 176.896 176.870 -0.042 0.000 1.107 189 L CA -0.936 53.890 54.840 -0.023 0.000 0.806 189 L CB 1.096 43.101 42.059 -0.091 0.000 1.146 189 L HN 0.245 nan 8.230 nan 0.000 0.447 190 V N 3.800 123.697 119.914 -0.029 0.000 2.257 190 V HA 0.175 4.295 4.120 0.001 0.000 0.269 190 V C 0.158 176.231 176.094 -0.035 0.000 1.040 190 V CA -0.629 61.648 62.300 -0.037 0.000 0.813 190 V CB 1.334 33.154 31.823 -0.006 0.000 1.065 190 V HN 0.520 nan 8.190 nan 0.000 0.457 191 V N 2.586 122.442 119.914 -0.096 0.000 2.834 191 V HA 0.614 4.735 4.120 0.001 0.000 0.301 191 V C -0.188 175.975 176.094 0.115 0.000 1.066 191 V CA -0.412 61.872 62.300 -0.027 0.000 1.052 191 V CB 1.435 33.202 31.823 -0.093 0.000 1.021 191 V HN 0.843 nan 8.190 nan 0.000 0.480 192 Q N 1.876 121.856 119.800 0.301 0.000 2.413 192 Q HA 0.777 5.118 4.340 0.001 0.000 0.276 192 Q C -1.097 175.175 176.000 0.453 0.000 1.099 192 Q CA -0.847 55.193 55.803 0.395 0.000 0.814 192 Q CB 2.288 31.143 28.738 0.196 0.000 1.379 192 Q HN 1.232 nan 8.270 nan 0.000 0.436 193 A N 1.535 124.508 122.820 0.255 0.000 2.353 193 A HA 0.840 5.161 4.320 0.001 0.000 0.299 193 A C -1.520 175.987 177.584 -0.128 0.000 1.089 193 A CA -0.207 51.766 52.037 -0.106 0.000 0.736 193 A CB 1.531 20.237 19.000 -0.490 0.000 1.195 193 A HN 0.697 nan 8.150 nan 0.000 0.447 194 A N 2.906 125.632 122.820 -0.156 0.000 2.371 194 A HA 0.728 5.048 4.320 0.001 0.000 0.311 194 A C -0.320 177.183 177.584 -0.134 0.000 1.068 194 A CA -0.523 51.451 52.037 -0.105 0.000 0.744 194 A CB 0.741 19.708 19.000 -0.055 0.000 1.239 194 A HN 0.957 nan 8.150 nan 0.000 0.435 195 D N 0.648 120.990 120.400 -0.098 0.000 2.398 195 D HA 0.333 4.974 4.640 0.001 0.000 0.264 195 D C 0.459 176.730 176.300 -0.047 0.000 1.263 195 D CA -0.507 53.447 54.000 -0.078 0.000 1.037 195 D CB 0.101 40.871 40.800 -0.051 0.000 1.101 195 D HN 0.751 nan 8.370 nan 0.000 0.551 196 L N -1.535 119.683 121.223 -0.007 0.000 3.717 196 L HA -0.250 4.091 4.340 0.001 0.000 0.414 196 L C -0.086 176.754 176.870 -0.049 0.000 1.228 196 L CA 1.410 56.253 54.840 0.005 0.000 0.918 196 L CB -2.163 39.894 42.059 -0.004 0.000 1.865 196 L HN 0.711 nan 8.230 nan 0.000 0.922 197 Q N -1.495 118.274 119.800 -0.053 0.000 2.468 197 Q HA -0.216 4.125 4.340 0.001 0.000 0.289 197 Q C 1.360 177.312 176.000 -0.081 0.000 1.299 197 Q CA 1.189 56.944 55.803 -0.081 0.000 0.838 197 Q CB -1.671 26.996 28.738 -0.118 0.000 1.195 197 Q HN 1.244 nan 8.270 nan 0.000 0.456 198 G N -1.179 107.572 108.800 -0.082 0.000 2.217 198 G HA2 -0.309 3.651 3.960 0.001 0.000 0.246 198 G HA3 -0.309 3.651 3.960 0.001 0.000 0.246 198 G C 0.619 175.491 174.900 -0.046 0.000 0.990 198 G CA 0.375 45.436 45.100 -0.065 0.000 0.627 198 G HN 0.375 nan 8.290 nan 0.000 0.522 199 E N 0.641 120.813 120.200 -0.048 0.000 2.216 199 E HA 0.185 4.535 4.350 0.001 0.000 0.192 199 E C 2.038 178.624 176.600 -0.025 0.000 0.973 199 E CA 0.875 57.253 56.400 -0.036 0.000 0.851 199 E CB -0.219 29.456 29.700 -0.042 0.000 0.804 199 E HN 0.579 nan 8.360 nan 0.000 0.477 200 G N 1.332 110.116 108.800 -0.025 0.000 2.783 200 G HA2 0.341 4.302 3.960 0.001 0.000 0.182 200 G HA3 0.341 4.302 3.960 0.001 0.000 0.182 200 G C 0.153 175.044 174.900 -0.015 0.000 1.516 200 G CA -0.665 44.426 45.100 -0.016 0.000 1.079 200 G HN 0.022 nan 8.290 nan 0.000 0.573 201 L N 0.925 122.141 121.223 -0.013 0.000 2.514 201 L HA 0.295 4.635 4.340 0.001 0.000 0.280 201 L C 0.816 177.676 176.870 -0.017 0.000 1.223 201 L CA -0.116 54.719 54.840 -0.009 0.000 0.864 201 L CB 0.461 42.515 42.059 -0.008 0.000 1.118 201 L HN 0.578 nan 8.230 nan 0.000 0.494 202 S N 1.125 116.825 115.700 -0.000 0.000 2.709 202 S HA 0.860 5.331 4.470 0.001 0.000 0.302 202 S C -0.455 174.168 174.600 0.040 0.000 1.127 202 S CA -0.726 57.480 58.200 0.010 0.000 0.905 202 S CB 2.503 65.721 63.200 0.029 0.000 1.151 202 S HN 0.579 nan 8.310 nan 0.000 0.510 203 T N 0.939 115.544 114.554 0.085 0.000 2.840 203 T HA 0.752 5.103 4.350 0.001 0.000 0.317 203 T C -1.324 173.593 174.700 0.360 0.000 1.401 203 T CA -0.659 61.540 62.100 0.165 0.000 1.028 203 T CB 1.814 70.752 68.868 0.117 0.000 1.317 203 T HN 1.088 nan 8.240 nan 0.000 0.495 204 T N -0.828 113.948 114.554 0.369 0.000 2.906 204 T HA 0.938 5.288 4.350 0.001 0.000 0.295 204 T C -0.951 173.821 174.700 0.120 0.000 1.061 204 T CA -0.950 61.341 62.100 0.318 0.000 1.000 204 T CB 2.038 70.986 68.868 0.133 0.000 1.103 204 T HN 1.020 nan 8.240 nan 0.000 0.486 205 A N 1.755 124.387 122.820 -0.314 0.000 2.606 205 A HA 0.782 5.102 4.320 0.001 0.000 0.293 205 A C -1.171 176.233 177.584 -0.301 0.000 1.082 205 A CA -1.179 50.645 52.037 -0.355 0.000 0.685 205 A CB 1.481 20.122 19.000 -0.598 0.000 1.284 205 A HN 0.868 nan 8.150 nan 0.000 0.408 206 K N 0.609 120.927 120.400 -0.136 0.000 2.098 206 K HA 0.814 5.134 4.320 0.001 0.000 0.258 206 K C -0.409 176.179 176.600 -0.021 0.000 0.973 206 K CA -0.255 55.982 56.287 -0.084 0.000 0.898 206 K CB 1.800 34.271 32.500 -0.047 0.000 1.057 206 K HN 1.114 nan 8.250 nan 0.000 0.447 207 A N 1.475 124.265 122.820 -0.049 0.000 2.330 207 A HA 0.523 4.844 4.320 0.001 0.000 0.313 207 A C -0.956 176.596 177.584 -0.054 0.000 1.124 207 A CA -0.833 51.182 52.037 -0.036 0.000 0.774 207 A CB 1.205 20.122 19.000 -0.138 0.000 1.198 207 A HN 0.376 nan 8.150 nan 0.000 0.465 208 V N 4.847 124.743 119.914 -0.030 0.000 2.334 208 V HA 0.330 4.451 4.120 0.001 0.000 0.281 208 V C -0.445 175.627 176.094 -0.036 0.000 1.016 208 V CA -0.418 61.867 62.300 -0.026 0.000 0.832 208 V CB 1.041 32.856 31.823 -0.013 0.000 0.999 208 V HN 0.718 nan 8.190 nan 0.000 0.439 209 I N 4.023 124.570 120.570 -0.039 0.000 2.392 209 I HA 0.428 4.599 4.170 0.001 0.000 0.295 209 I C 0.404 176.562 176.117 0.068 0.000 0.985 209 I CA -0.085 61.199 61.300 -0.026 0.000 1.221 209 I CB 1.949 39.842 38.000 -0.178 0.000 1.366 209 I HN 0.501 nan 8.210 nan 0.000 0.467 210 T N 5.228 119.819 114.554 0.062 0.000 2.756 210 T HA 0.437 4.787 4.350 0.001 0.000 0.290 210 T C 0.155 174.918 174.700 0.104 0.000 0.985 210 T CA -0.505 61.632 62.100 0.062 0.000 0.955 210 T CB 1.422 70.309 68.868 0.031 0.000 0.930 210 T HN 0.233 nan 8.240 nan 0.000 0.451 211 V N 4.919 124.910 119.914 0.128 0.000 2.614 211 V HA 0.457 4.578 4.120 0.001 0.000 0.291 211 V C 0.328 176.471 176.094 0.082 0.000 1.049 211 V CA -0.344 62.047 62.300 0.151 0.000 1.038 211 V CB 0.302 32.231 31.823 0.177 0.000 0.980 211 V HN 0.943 nan 8.190 nan 0.000 0.481 212 K N 2.060 122.505 120.400 0.074 0.000 2.551 212 K HA 0.426 4.747 4.320 0.001 0.000 0.269 212 K C -1.294 175.329 176.600 0.039 0.000 0.949 212 K CA -0.885 55.429 56.287 0.046 0.000 0.849 212 K CB 2.137 34.659 32.500 0.038 0.000 1.411 212 K HN 0.441 nan 8.250 nan 0.000 0.432 213 D N 3.276 123.691 120.400 0.026 0.000 2.342 213 D HA 0.031 4.672 4.640 0.001 0.000 0.260 213 D C 1.038 177.350 176.300 0.021 0.000 1.278 213 D CA -0.069 53.944 54.000 0.021 0.000 0.910 213 D CB 0.695 41.503 40.800 0.013 0.000 1.079 213 D HN 0.693 nan 8.370 nan 0.000 0.496 214 I N 4.380 124.964 120.570 0.024 0.000 2.074 214 I HA -0.324 3.846 4.170 0.001 0.000 0.238 214 I C 0.640 176.766 176.117 0.016 0.000 1.037 214 I CA 1.172 62.485 61.300 0.022 0.000 1.301 214 I CB -0.022 37.991 38.000 0.022 0.000 1.016 214 I HN 0.350 nan 8.210 nan 0.000 0.400 215 N N 2.986 121.694 118.700 0.013 0.000 2.365 215 N HA -0.079 4.661 4.740 0.001 0.000 0.265 215 N C -0.878 174.637 175.510 0.009 0.000 1.288 215 N CA 0.687 53.743 53.050 0.010 0.000 0.869 215 N CB -0.165 38.328 38.487 0.009 0.000 1.071 215 N HN 0.347 nan 8.380 nan 0.000 0.480 216 D N 0.939 121.344 120.400 0.008 0.000 3.941 216 D HA -0.179 4.462 4.640 0.001 0.000 0.225 216 D C -0.057 176.246 176.300 0.005 0.000 1.298 216 D CA 0.608 54.612 54.000 0.006 0.000 0.835 216 D CB -0.730 40.073 40.800 0.005 0.000 1.205 216 D HN 0.287 nan 8.370 nan 0.000 0.644 217 N N 2.013 120.716 118.700 0.005 0.000 2.448 217 N HA 0.309 5.049 4.740 0.001 0.000 0.250 217 N C 0.230 175.740 175.510 0.001 0.000 1.136 217 N CA 0.188 53.239 53.050 0.003 0.000 0.953 217 N CB 0.361 38.850 38.487 0.003 0.000 1.251 217 N HN 0.704 nan 8.380 nan 0.000 0.502 218 A N 0.000 122.820 122.820 0.000 0.000 2.254 218 A HA 0.000 4.320 4.320 0.001 0.000 0.244 218 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 218 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486