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 1f5m_1_A DATA FIRST_RESID 4 DATA SEQUENCE STGFHHADHV NYSSNLNKEE ILEQLLLSYE GLSDGQVNWV CNLSNASSLI DATA SEQUENCE WHAYKSLAVD INWAGFYVTQ ASEENTLILG PFQGKVAcQM IQFGKGVCGT DATA SEQUENCE AASTKETQIV PDVNKYPGHI AcDGETKSEI VVPIISNDGK TLGVIDIDCL DATA SEQUENCE DYEGFDHVDK EFLEKLAKLI NKSCVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.086 0.000 1.055 4 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 4 S CB 0.000 63.157 63.200 -0.073 0.000 0.593 5 T N 1.646 116.155 114.554 -0.075 0.000 2.881 5 T HA 0.223 4.572 4.350 -0.001 0.000 0.270 5 T C 1.733 176.258 174.700 -0.292 0.000 1.068 5 T CA 1.619 63.671 62.100 -0.080 0.000 1.131 5 T CB -0.588 68.343 68.868 0.105 0.000 0.871 5 T HN 2.146 nan 8.240 nan 0.000 0.479 6 G N 0.458 109.083 108.800 -0.291 0.000 2.195 6 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 6 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 6 G C 0.034 174.660 174.900 -0.457 0.000 0.984 6 G CA 0.031 44.903 45.100 -0.380 0.000 0.633 6 G HN 0.599 nan 8.290 nan 0.000 0.525 7 F N 0.183 120.010 119.950 -0.205 0.000 2.380 7 F HA 0.769 5.296 4.527 -0.001 0.000 0.321 7 F C 1.005 176.601 175.800 -0.339 0.000 1.103 7 F CA -0.520 57.364 58.000 -0.192 0.000 1.067 7 F CB 1.078 39.974 39.000 -0.172 0.000 1.265 7 F HN 0.096 nan 8.300 nan 0.000 0.517 8 H N -1.769 117.413 119.070 0.186 0.000 2.895 8 H HA 0.280 4.835 4.556 -0.001 0.000 0.373 8 H C 0.071 175.472 175.328 0.121 0.000 1.174 8 H CA -0.667 55.464 56.048 0.140 0.000 1.144 8 H CB 1.235 31.062 29.762 0.109 0.000 1.793 8 H HN 0.566 nan 8.280 nan 0.000 0.551 9 H N 1.249 120.434 119.070 0.192 0.000 2.357 9 H HA -0.215 4.340 4.556 -0.001 0.000 0.296 9 H C 2.004 177.435 175.328 0.171 0.000 1.108 9 H CA 2.151 58.307 56.048 0.181 0.000 1.273 9 H CB -0.200 29.625 29.762 0.104 0.000 1.367 9 H HN 0.744 nan 8.280 nan 0.000 0.498 10 A N 0.840 123.802 122.820 0.236 0.000 1.986 10 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 10 A C 1.780 179.382 177.584 0.031 0.000 1.171 10 A CA 1.961 54.053 52.037 0.093 0.000 0.640 10 A CB -0.397 18.624 19.000 0.036 0.000 0.811 10 A HN 0.391 nan 8.150 nan 0.000 0.451 11 D N -0.734 119.693 120.400 0.045 0.000 2.265 11 D HA -0.145 4.495 4.640 -0.001 0.000 0.208 11 D C 1.459 177.651 176.300 -0.179 0.000 0.977 11 D CA 0.909 54.883 54.000 -0.043 0.000 0.871 11 D CB -0.545 40.276 40.800 0.035 0.000 0.925 11 D HN 0.612 nan 8.370 nan 0.000 0.485 12 H N -0.083 118.907 119.070 -0.133 0.000 2.489 12 H HA -0.051 4.504 4.556 -0.002 0.000 0.295 12 H C 1.360 176.518 175.328 -0.283 0.000 1.082 12 H CA 0.840 56.788 56.048 -0.166 0.000 1.295 12 H CB 0.343 30.058 29.762 -0.078 0.000 1.380 12 H HN 0.100 nan 8.280 nan 0.000 0.548 13 V N -0.538 119.253 119.914 -0.207 0.000 3.063 13 V HA 0.271 4.390 4.120 -0.001 0.000 0.379 13 V C -0.323 175.460 176.094 -0.519 0.000 1.310 13 V CA -0.608 61.458 62.300 -0.389 0.000 1.333 13 V CB -0.543 31.062 31.823 -0.363 0.000 1.331 13 V HN 0.035 nan 8.190 nan 0.000 0.527 14 N N 1.591 119.916 118.700 -0.626 0.000 2.424 14 N HA 0.664 5.404 4.740 -0.001 0.000 0.271 14 N C -1.460 173.732 175.510 -0.531 0.000 0.985 14 N CA -0.199 52.608 53.050 -0.404 0.000 0.921 14 N CB 1.363 39.733 38.487 -0.196 0.000 1.149 14 N HN 0.547 nan 8.380 nan 0.000 0.492 15 Y N 0.031 120.349 120.300 0.031 0.000 2.315 15 Y HA 0.269 4.818 4.550 -0.001 0.000 0.324 15 Y C -0.004 175.901 175.900 0.009 0.000 1.062 15 Y CA -1.203 56.905 58.100 0.013 0.000 1.159 15 Y CB 1.147 39.610 38.460 0.005 0.000 1.145 15 Y HN 0.401 nan 8.280 nan 0.000 0.442 16 S N -0.008 115.778 115.700 0.143 0.000 2.579 16 S HA -0.001 4.468 4.470 -0.001 0.000 0.275 16 S C 1.274 175.914 174.600 0.067 0.000 1.345 16 S CA -0.148 58.102 58.200 0.083 0.000 1.031 16 S CB 1.450 64.683 63.200 0.054 0.000 0.892 16 S HN 0.843 nan 8.310 nan 0.000 0.529 17 S N 1.027 116.752 115.700 0.043 0.000 2.507 17 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 17 S C 0.996 175.599 174.600 0.006 0.000 0.988 17 S CA 0.511 58.723 58.200 0.020 0.000 0.944 17 S CB -0.560 62.649 63.200 0.015 0.000 0.762 17 S HN 0.687 nan 8.310 nan 0.000 0.526 18 N N 0.949 119.658 118.700 0.014 0.000 2.412 18 N HA 0.249 4.988 4.740 -0.001 0.000 0.184 18 N C 0.190 175.701 175.510 0.000 0.000 1.101 18 N CA 0.154 53.208 53.050 0.006 0.000 0.881 18 N CB -0.088 38.405 38.487 0.011 0.000 0.969 18 N HN 0.472 nan 8.380 nan 0.000 0.459 19 L N 2.018 123.243 121.223 0.004 0.000 2.436 19 L HA 0.147 4.486 4.340 -0.001 0.000 0.265 19 L C 0.914 177.755 176.870 -0.047 0.000 1.168 19 L CA -0.411 54.423 54.840 -0.010 0.000 0.815 19 L CB 0.603 42.668 42.059 0.010 0.000 1.109 19 L HN 0.207 nan 8.230 nan 0.000 0.462 20 N N 1.402 120.067 118.700 -0.059 0.000 2.476 20 N HA 0.154 4.894 4.740 -0.001 0.000 0.276 20 N C 0.315 175.745 175.510 -0.133 0.000 1.204 20 N CA -0.865 52.136 53.050 -0.083 0.000 0.974 20 N CB 1.744 40.195 38.487 -0.060 0.000 1.204 20 N HN 0.492 nan 8.380 nan 0.000 0.543 21 K N 0.385 120.692 120.400 -0.156 0.000 2.032 21 K HA -0.263 4.056 4.320 -0.001 0.000 0.209 21 K C 1.854 178.321 176.600 -0.221 0.000 1.048 21 K CA 1.753 57.905 56.287 -0.225 0.000 0.927 21 K CB -0.113 32.263 32.500 -0.207 0.000 0.712 21 K HN 0.711 nan 8.250 nan 0.000 0.441 22 E N 0.369 120.485 120.200 -0.141 0.000 2.085 22 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 22 E C 1.698 178.236 176.600 -0.102 0.000 0.994 22 E CA 1.546 57.882 56.400 -0.107 0.000 0.801 22 E CB 0.067 29.735 29.700 -0.054 0.000 0.743 22 E HN 0.406 nan 8.360 nan 0.000 0.453 23 E N 0.315 120.460 120.200 -0.092 0.000 2.031 23 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 23 E C 2.277 178.819 176.600 -0.096 0.000 0.994 23 E CA 1.353 57.716 56.400 -0.062 0.000 0.800 23 E CB -0.130 29.547 29.700 -0.039 0.000 0.752 23 E HN 0.363 nan 8.360 nan 0.000 0.447 24 I N 1.229 121.679 120.570 -0.199 0.000 2.151 24 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 24 I C 2.397 178.294 176.117 -0.366 0.000 1.080 24 I CA 1.231 62.305 61.300 -0.376 0.000 1.339 24 I CB -0.341 37.293 38.000 -0.611 0.000 1.039 24 I HN 0.141 nan 8.210 nan 0.000 0.409 25 L N -0.002 120.975 121.223 -0.409 0.000 2.141 25 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 25 L C 2.571 179.391 176.870 -0.085 0.000 1.094 25 L CA 0.936 55.486 54.840 -0.483 0.000 0.763 25 L CB -0.590 41.028 42.059 -0.735 0.000 0.908 25 L HN 0.238 nan 8.230 nan 0.000 0.437 26 E N 0.736 120.916 120.200 -0.033 0.000 2.072 26 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 26 E C 2.170 178.832 176.600 0.103 0.000 0.985 26 E CA 1.458 57.896 56.400 0.064 0.000 0.801 26 E CB -0.053 29.671 29.700 0.039 0.000 0.750 26 E HN 0.397 nan 8.360 nan 0.000 0.452 27 Q N -0.169 119.685 119.800 0.090 0.000 2.124 27 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 27 Q C 2.386 178.524 176.000 0.231 0.000 0.977 27 Q CA 1.252 57.151 55.803 0.160 0.000 0.850 27 Q CB -0.171 28.697 28.738 0.216 0.000 0.901 27 Q HN 0.350 nan 8.270 nan 0.000 0.429 28 L N 0.423 121.787 121.223 0.234 0.000 2.017 28 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 28 L C 2.032 179.112 176.870 0.351 0.000 1.073 28 L CA 1.161 56.197 54.840 0.327 0.000 0.745 28 L CB -0.134 42.113 42.059 0.313 0.000 0.894 28 L HN 0.255 nan 8.230 nan 0.000 0.432 29 L N -0.649 120.781 121.223 0.345 0.000 2.042 29 L HA -0.279 4.061 4.340 -0.001 0.000 0.210 29 L C 2.566 179.585 176.870 0.249 0.000 1.076 29 L CA 1.330 56.350 54.840 0.300 0.000 0.749 29 L CB -0.571 41.637 42.059 0.247 0.000 0.893 29 L HN 0.336 nan 8.230 nan 0.000 0.432 30 L N -0.917 120.423 121.223 0.195 0.000 2.046 30 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 30 L C 2.755 179.707 176.870 0.136 0.000 1.077 30 L CA 1.193 56.119 54.840 0.144 0.000 0.747 30 L CB -0.293 41.834 42.059 0.114 0.000 0.896 30 L HN 0.192 nan 8.230 nan 0.000 0.432 31 S N -1.294 114.512 115.700 0.176 0.000 2.368 31 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 31 S C 1.820 176.379 174.600 -0.068 0.000 1.030 31 S CA 1.267 59.528 58.200 0.102 0.000 0.999 31 S CB -0.427 62.897 63.200 0.206 0.000 0.844 31 S HN 0.439 nan 8.310 nan 0.000 0.459 32 Y N 2.024 122.337 120.300 0.022 0.000 2.274 32 Y HA -0.121 4.428 4.550 -0.001 0.000 0.290 32 Y C 2.328 178.227 175.900 -0.001 0.000 1.145 32 Y CA 1.822 59.931 58.100 0.015 0.000 1.203 32 Y CB -0.219 38.289 38.460 0.080 0.000 0.984 32 Y HN 0.299 nan 8.280 nan 0.000 0.533 33 E N -0.635 119.574 120.200 0.015 0.000 2.046 33 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 33 E C 2.438 178.969 176.600 -0.115 0.000 0.982 33 E CA 1.039 57.431 56.400 -0.013 0.000 0.800 33 E CB -0.579 29.174 29.700 0.089 0.000 0.756 33 E HN 0.582 nan 8.360 nan 0.000 0.449 34 G N 0.980 109.726 108.800 -0.089 0.000 2.418 34 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 34 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 34 G C 1.526 176.324 174.900 -0.171 0.000 1.158 34 G CA 0.730 45.776 45.100 -0.090 0.000 0.771 34 G HN 0.194 nan 8.290 nan 0.000 0.545 35 L N 1.392 122.440 121.223 -0.292 0.000 2.217 35 L HA 0.014 4.353 4.340 -0.001 0.000 0.211 35 L C 2.884 179.580 176.870 -0.290 0.000 1.107 35 L CA 1.358 56.021 54.840 -0.295 0.000 0.783 35 L CB -0.048 41.797 42.059 -0.357 0.000 0.919 35 L HN 0.366 nan 8.230 nan 0.000 0.442 36 S N -2.467 112.975 115.700 -0.430 0.000 2.535 36 S HA -0.062 4.407 4.470 -0.001 0.000 0.214 36 S C 1.392 175.881 174.600 -0.186 0.000 0.980 36 S CA 0.301 58.277 58.200 -0.373 0.000 0.907 36 S CB -0.066 62.731 63.200 -0.672 0.000 0.790 36 S HN 0.351 nan 8.310 nan 0.000 0.510 37 D N 2.655 122.966 120.400 -0.148 0.000 2.133 37 D HA -0.084 4.555 4.640 -0.001 0.000 0.195 37 D C 2.035 178.301 176.300 -0.056 0.000 0.997 37 D CA 1.686 55.642 54.000 -0.075 0.000 0.840 37 D CB -0.815 39.951 40.800 -0.056 0.000 0.947 37 D HN 0.466 nan 8.370 nan 0.000 0.452 38 G N -1.747 107.016 108.800 -0.061 0.000 2.509 38 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.218 38 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.218 38 G C -0.031 174.844 174.900 -0.042 0.000 1.124 38 G CA 0.597 45.671 45.100 -0.043 0.000 0.776 38 G HN 0.338 nan 8.290 nan 0.000 0.547 39 Q N -1.510 118.257 119.800 -0.055 0.000 2.418 39 Q HA 0.465 4.804 4.340 -0.001 0.000 0.282 39 Q C 0.152 176.122 176.000 -0.050 0.000 1.044 39 Q CA -0.669 55.103 55.803 -0.053 0.000 0.813 39 Q CB 1.587 30.284 28.738 -0.068 0.000 1.428 39 Q HN 0.170 nan 8.270 nan 0.000 0.402 40 V N -2.269 117.621 119.914 -0.040 0.000 3.621 40 V HA 0.252 4.371 4.120 -0.001 0.000 0.285 40 V C 0.260 176.324 176.094 -0.050 0.000 1.346 40 V CA 0.002 62.285 62.300 -0.028 0.000 1.104 40 V CB -0.399 31.420 31.823 -0.006 0.000 0.913 40 V HN 0.778 nan 8.190 nan 0.000 0.432 41 N N 2.628 121.279 118.700 -0.082 0.000 2.417 41 N HA -0.074 4.665 4.740 -0.001 0.000 0.272 41 N C 1.033 176.438 175.510 -0.175 0.000 1.304 41 N CA 0.472 53.433 53.050 -0.148 0.000 0.906 41 N CB 0.088 38.468 38.487 -0.180 0.000 1.135 41 N HN 0.743 nan 8.380 nan 0.000 0.483 42 W N 3.766 124.885 121.300 -0.302 0.000 2.402 42 W HA -0.080 4.579 4.660 -0.002 0.000 0.286 42 W C 0.611 176.968 176.519 -0.270 0.000 1.221 42 W CA 0.229 57.323 57.345 -0.420 0.000 1.257 42 W CB -0.944 27.980 29.460 -0.893 0.000 1.120 42 W HN 0.267 nan 8.180 nan 0.000 0.551 43 V N 2.289 121.604 119.914 -0.998 0.000 2.287 43 V HA -0.370 3.749 4.120 -0.001 0.000 0.248 43 V C 2.918 178.797 176.094 -0.358 0.000 1.053 43 V CA 2.406 64.206 62.300 -0.834 0.000 1.027 43 V CB -1.600 29.680 31.823 -0.904 0.000 0.646 43 V HN 0.511 nan 8.190 nan 0.000 0.447 44 C N 1.236 120.353 119.300 -0.305 0.000 2.413 44 C HA -0.198 4.262 4.460 -0.001 0.000 0.277 44 C C 2.750 177.668 174.990 -0.120 0.000 1.228 44 C CA 1.844 60.750 59.018 -0.187 0.000 1.731 44 C CB -1.476 26.163 27.740 -0.168 0.000 2.042 44 C HN 0.670 nan 8.230 nan 0.000 0.468 45 N N 0.757 119.400 118.700 -0.095 0.000 2.188 45 N HA -0.013 4.726 4.740 -0.001 0.000 0.184 45 N C 1.760 177.301 175.510 0.051 0.000 1.018 45 N CA 1.288 54.326 53.050 -0.021 0.000 0.858 45 N CB -0.583 37.926 38.487 0.037 0.000 0.989 45 N HN 0.555 nan 8.380 nan 0.000 0.426 46 L N 0.335 121.530 121.223 -0.046 0.000 2.156 46 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 46 L C 2.068 178.926 176.870 -0.021 0.000 1.095 46 L CA 0.667 55.366 54.840 -0.236 0.000 0.770 46 L CB -0.293 41.545 42.059 -0.370 0.000 0.914 46 L HN 0.105 nan 8.230 nan 0.000 0.439 47 S N 0.096 115.789 115.700 -0.012 0.000 2.356 47 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 47 S C 1.725 176.360 174.600 0.058 0.000 1.032 47 S CA 1.237 59.440 58.200 0.005 0.000 1.005 47 S CB -0.217 62.937 63.200 -0.075 0.000 0.867 47 S HN 0.437 nan 8.310 nan 0.000 0.449 48 N N 1.636 120.364 118.700 0.047 0.000 2.188 48 N HA 0.057 4.797 4.740 -0.001 0.000 0.184 48 N C 1.767 177.393 175.510 0.194 0.000 1.018 48 N CA 1.119 54.215 53.050 0.077 0.000 0.858 48 N CB -0.574 37.917 38.487 0.007 0.000 0.989 48 N HN 0.389 nan 8.380 nan 0.000 0.426 49 A N 0.705 123.691 122.820 0.277 0.000 1.908 49 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 49 A C 2.395 180.270 177.584 0.485 0.000 1.181 49 A CA 2.202 54.508 52.037 0.448 0.000 0.627 49 A CB -0.865 18.410 19.000 0.459 0.000 0.818 49 A HN 0.473 nan 8.150 nan 0.000 0.445 50 S N -0.874 115.122 115.700 0.494 0.000 2.399 50 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 50 S C 2.114 176.896 174.600 0.302 0.000 1.022 50 S CA 1.714 60.137 58.200 0.372 0.000 0.983 50 S CB -0.680 62.673 63.200 0.256 0.000 0.803 50 S HN 0.522 nan 8.310 nan 0.000 0.480 51 S N 1.320 117.191 115.700 0.285 0.000 2.357 51 S HA 0.109 4.578 4.470 -0.001 0.000 0.221 51 S C 1.837 176.750 174.600 0.522 0.000 1.031 51 S CA 0.981 59.402 58.200 0.369 0.000 0.982 51 S CB -0.679 62.668 63.200 0.244 0.000 0.853 51 S HN 0.578 nan 8.310 nan 0.000 0.458 52 L N 0.953 122.420 121.223 0.407 0.000 1.990 52 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 52 L C 2.390 179.555 176.870 0.490 0.000 1.072 52 L CA 1.643 56.745 54.840 0.437 0.000 0.755 52 L CB -0.640 41.654 42.059 0.391 0.000 0.889 52 L HN 0.366 nan 8.230 nan 0.000 0.432 53 I N -1.374 119.472 120.570 0.461 0.000 2.163 53 I HA -0.357 3.812 4.170 -0.001 0.000 0.243 53 I C 2.430 178.824 176.117 0.462 0.000 1.085 53 I CA 1.553 63.133 61.300 0.467 0.000 1.347 53 I CB -0.518 37.681 38.000 0.331 0.000 1.044 53 I HN 0.512 nan 8.210 nan 0.000 0.408 54 W N 1.896 123.329 121.300 0.221 0.000 2.333 54 W HA -0.257 4.404 4.660 0.000 0.000 0.316 54 W C 2.537 179.115 176.519 0.099 0.000 1.215 54 W CA 2.097 59.503 57.345 0.101 0.000 1.278 54 W CB -0.641 28.787 29.460 -0.055 0.000 1.154 54 W HN 0.259 nan 8.180 nan 0.000 0.486 55 H N 0.049 119.401 119.070 0.470 0.000 2.395 55 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 55 H C 2.480 177.986 175.328 0.296 0.000 1.070 55 H CA 2.262 58.542 56.048 0.386 0.000 1.356 55 H CB -0.658 29.359 29.762 0.425 0.000 1.401 55 H HN 0.133 nan 8.280 nan 0.000 0.524 56 A N 0.295 123.339 122.820 0.374 0.000 1.883 56 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 56 A C 1.737 179.163 177.584 -0.264 0.000 1.186 56 A CA 1.569 53.529 52.037 -0.127 0.000 0.624 56 A CB -0.932 17.933 19.000 -0.226 0.000 0.822 56 A HN 0.452 nan 8.150 nan 0.000 0.444 57 Y N -0.418 119.814 120.300 -0.113 0.000 2.373 57 Y HA -0.075 4.474 4.550 -0.002 0.000 0.293 57 Y C 2.408 178.185 175.900 -0.204 0.000 1.129 57 Y CA 1.685 59.691 58.100 -0.156 0.000 1.226 57 Y CB -0.094 38.299 38.460 -0.112 0.000 1.000 57 Y HN 0.245 nan 8.280 nan 0.000 0.549 58 K N -0.777 119.537 120.400 -0.144 0.000 2.097 58 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 58 K C 2.511 179.076 176.600 -0.059 0.000 1.050 58 K CA 1.197 57.387 56.287 -0.162 0.000 0.938 58 K CB -0.194 32.187 32.500 -0.198 0.000 0.718 58 K HN 0.080 nan 8.250 nan 0.000 0.442 59 S N 0.573 116.260 115.700 -0.022 0.000 2.406 59 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 59 S C 1.596 176.136 174.600 -0.099 0.000 1.020 59 S CA 0.687 58.882 58.200 -0.008 0.000 0.965 59 S CB -0.060 63.176 63.200 0.060 0.000 0.798 59 S HN 0.235 nan 8.310 nan 0.000 0.488 60 L N 1.247 122.357 121.223 -0.190 0.000 2.622 60 L HA 0.159 4.499 4.340 -0.001 0.000 0.233 60 L C 1.513 178.305 176.870 -0.130 0.000 1.156 60 L CA 0.548 55.262 54.840 -0.210 0.000 0.866 60 L CB -0.587 41.262 42.059 -0.350 0.000 0.980 60 L HN 0.458 nan 8.230 nan 0.000 0.448 61 A N -1.035 121.727 122.820 -0.095 0.000 2.887 61 A HA -0.166 4.153 4.320 -0.001 0.000 0.257 61 A C 0.412 177.951 177.584 -0.076 0.000 1.372 61 A CA 0.557 52.550 52.037 -0.073 0.000 0.879 61 A CB -2.336 16.627 19.000 -0.061 0.000 1.082 61 A HN 0.108 nan 8.150 nan 0.000 0.703 62 V N 1.165 121.040 119.914 -0.065 0.000 2.461 62 V HA 0.292 4.411 4.120 -0.001 0.000 0.275 62 V C 0.729 176.771 176.094 -0.085 0.000 1.047 62 V CA 0.337 62.599 62.300 -0.064 0.000 0.955 62 V CB 1.503 33.361 31.823 0.059 0.000 0.988 62 V HN 0.461 nan 8.190 nan 0.000 0.471 63 D N 4.993 125.324 120.400 -0.116 0.000 2.600 63 D HA 0.151 4.790 4.640 -0.001 0.000 0.226 63 D C 0.297 176.526 176.300 -0.118 0.000 1.119 63 D CA -0.144 53.789 54.000 -0.112 0.000 1.051 63 D CB -0.204 40.540 40.800 -0.094 0.000 1.106 63 D HN 0.564 nan 8.370 nan 0.000 0.491 64 I N -0.584 119.895 120.570 -0.153 0.000 2.581 64 I HA 0.294 4.464 4.170 -0.001 0.000 0.288 64 I C 0.906 176.929 176.117 -0.155 0.000 1.047 64 I CA -0.421 60.800 61.300 -0.133 0.000 1.374 64 I CB 1.205 39.112 38.000 -0.154 0.000 1.423 64 I HN 0.013 nan 8.210 nan 0.000 0.549 65 N N 3.612 122.357 118.700 0.076 0.000 2.166 65 N HA 0.117 4.856 4.740 -0.001 0.000 0.213 65 N C -0.831 175.046 175.510 0.612 0.000 1.222 65 N CA -0.231 52.991 53.050 0.288 0.000 0.900 65 N CB 0.421 39.041 38.487 0.222 0.000 1.055 65 N HN 0.860 nan 8.380 nan 0.000 0.515 66 W N 0.588 122.069 121.300 0.303 0.000 3.573 66 W HA 0.643 5.301 4.660 -0.002 0.000 0.306 66 W C -1.953 174.730 176.519 0.275 0.000 1.227 66 W CA -0.398 57.161 57.345 0.357 0.000 1.212 66 W CB 1.770 31.315 29.460 0.142 0.000 1.331 66 W HN 0.097 nan 8.180 nan 0.000 0.524 67 A N 3.810 126.707 122.820 0.129 0.000 2.499 67 A HA 0.858 5.177 4.320 -0.001 0.000 0.280 67 A C -0.544 176.791 177.584 -0.416 0.000 1.135 67 A CA 0.154 52.189 52.037 -0.002 0.000 0.744 67 A CB 0.657 19.775 19.000 0.196 0.000 1.213 67 A HN 1.276 nan 8.150 nan 0.000 0.434 68 G N 0.394 108.892 108.800 -0.503 0.000 2.570 68 G HA2 0.694 4.654 3.960 -0.001 0.000 0.310 68 G HA3 0.694 4.654 3.960 -0.001 0.000 0.310 68 G C -1.653 172.965 174.900 -0.469 0.000 1.266 68 G CA -0.513 44.248 45.100 -0.566 0.000 0.825 68 G HN 0.559 nan 8.290 nan 0.000 0.483 69 F N -0.904 119.165 119.950 0.200 0.000 2.576 69 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 69 F C -0.991 174.914 175.800 0.175 0.000 1.078 69 F CA -0.763 57.383 58.000 0.243 0.000 0.921 69 F CB 2.359 41.483 39.000 0.207 0.000 1.232 69 F HN 0.359 nan 8.300 nan 0.000 0.459 70 Y N 0.559 121.082 120.300 0.372 0.000 2.524 70 Y HA 0.765 5.314 4.550 -0.002 0.000 0.344 70 Y C -0.565 175.442 175.900 0.177 0.000 1.012 70 Y CA -1.135 57.120 58.100 0.259 0.000 1.068 70 Y CB 2.175 40.720 38.460 0.142 0.000 1.249 70 Y HN 0.284 nan 8.280 nan 0.000 0.468 71 V N 1.425 121.481 119.914 0.238 0.000 2.680 71 V HA 0.322 4.441 4.120 -0.001 0.000 0.309 71 V C -0.459 175.678 176.094 0.071 0.000 1.052 71 V CA -1.098 61.219 62.300 0.029 0.000 0.908 71 V CB 2.213 33.913 31.823 -0.205 0.000 1.001 71 V HN 0.815 nan 8.190 nan 0.000 0.431 72 T N 4.127 118.686 114.554 0.007 0.000 2.867 72 T HA 0.050 4.399 4.350 -0.001 0.000 0.297 72 T C 0.129 174.859 174.700 0.050 0.000 0.989 72 T CA 0.437 62.600 62.100 0.105 0.000 1.159 72 T CB 0.154 69.078 68.868 0.093 0.000 0.928 72 T HN 0.713 nan 8.240 nan 0.000 0.538 73 Q N 2.065 121.912 119.800 0.079 0.000 2.330 73 Q HA 0.240 4.579 4.340 -0.001 0.000 0.279 73 Q C 1.268 177.287 176.000 0.031 0.000 1.024 73 Q CA -0.314 55.529 55.803 0.067 0.000 0.900 73 Q CB 0.479 29.258 28.738 0.067 0.000 1.221 73 Q HN 0.851 nan 8.270 nan 0.000 0.396 74 A N 3.513 126.366 122.820 0.055 0.000 2.019 74 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 74 A C 1.588 179.186 177.584 0.023 0.000 1.164 74 A CA 1.392 53.456 52.037 0.045 0.000 0.644 74 A CB -0.319 18.728 19.000 0.079 0.000 0.805 74 A HN 0.781 nan 8.150 nan 0.000 0.449 75 S N -0.724 114.990 115.700 0.022 0.000 2.373 75 S HA 0.015 4.484 4.470 -0.001 0.000 0.219 75 S C 0.904 175.491 174.600 -0.021 0.000 1.377 75 S CA 0.336 58.540 58.200 0.007 0.000 1.021 75 S CB -0.144 63.065 63.200 0.014 0.000 0.777 75 S HN 0.623 nan 8.310 nan 0.000 0.463 76 E N 0.551 120.733 120.200 -0.029 0.000 4.127 76 E HA 0.127 4.476 4.350 -0.001 0.000 0.334 76 E C -0.182 176.360 176.600 -0.097 0.000 1.483 76 E CA -0.362 56.007 56.400 -0.052 0.000 1.817 76 E CB -0.061 29.615 29.700 -0.040 0.000 1.406 76 E HN 0.665 nan 8.360 nan 0.000 0.813 77 E N 1.873 122.008 120.200 -0.107 0.000 3.379 77 E HA -0.239 4.110 4.350 -0.001 0.000 0.257 77 E C -0.823 175.621 176.600 -0.260 0.000 0.882 77 E CA -0.280 56.023 56.400 -0.163 0.000 0.962 77 E CB -0.074 29.557 29.700 -0.116 0.000 0.900 77 E HN 0.241 nan 8.360 nan 0.000 0.560 78 N N 3.666 122.084 118.700 -0.470 0.000 1.923 78 N HA -0.106 4.634 4.740 -0.001 0.000 0.305 78 N C -1.057 174.024 175.510 -0.714 0.000 1.339 78 N CA 0.980 53.474 53.050 -0.926 0.000 0.825 78 N CB 0.283 37.610 38.487 -1.933 0.000 1.095 78 N HN 0.323 nan 8.380 nan 0.000 0.498 79 T N 2.842 117.232 114.554 -0.273 0.000 2.893 79 T HA 0.367 4.716 4.350 -0.001 0.000 0.293 79 T C -0.258 174.591 174.700 0.248 0.000 1.027 79 T CA -0.738 61.404 62.100 0.069 0.000 0.988 79 T CB 1.756 70.641 68.868 0.028 0.000 1.043 79 T HN 0.050 nan 8.240 nan 0.000 0.461 80 L N 2.932 124.343 121.223 0.312 0.000 2.307 80 L HA 0.639 4.978 4.340 -0.001 0.000 0.282 80 L C -0.233 176.821 176.870 0.306 0.000 1.051 80 L CA -0.821 54.196 54.840 0.294 0.000 0.804 80 L CB 1.044 43.202 42.059 0.164 0.000 1.197 80 L HN 0.662 nan 8.230 nan 0.000 0.431 81 I N 3.391 124.161 120.570 0.333 0.000 2.509 81 I HA 0.326 4.495 4.170 -0.001 0.000 0.293 81 I C -0.322 175.977 176.117 0.304 0.000 1.020 81 I CA -0.563 60.925 61.300 0.314 0.000 1.088 81 I CB 1.525 39.657 38.000 0.219 0.000 1.267 81 I HN 0.431 nan 8.210 nan 0.000 0.430 82 L N 7.151 128.486 121.223 0.187 0.000 2.615 82 L HA 0.154 4.493 4.340 -0.001 0.000 0.284 82 L C 0.474 177.379 176.870 0.058 0.000 1.237 82 L CA 0.882 55.609 54.840 -0.188 0.000 0.905 82 L CB -0.140 41.924 42.059 0.007 0.000 1.149 82 L HN 0.920 nan 8.230 nan 0.000 0.499 83 G N 4.768 113.613 108.800 0.075 0.000 3.211 83 G HA2 0.577 4.537 3.960 -0.001 0.000 0.262 83 G HA3 0.577 4.537 3.960 -0.001 0.000 0.262 83 G C -2.879 172.215 174.900 0.322 0.000 1.352 83 G CA -0.996 44.295 45.100 0.317 0.000 1.004 83 G HN 0.432 nan 8.290 nan 0.000 0.559 84 P HA 0.389 nan 4.420 nan 0.000 0.267 84 P C -0.956 176.473 177.300 0.215 0.000 1.200 84 P CA 0.270 63.459 63.100 0.148 0.000 0.772 84 P CB 0.348 32.102 31.700 0.091 0.000 0.855 85 F N -1.155 118.713 119.950 -0.135 0.000 2.693 85 F HA 0.532 5.058 4.527 -0.001 0.000 0.309 85 F C -1.630 173.896 175.800 -0.458 0.000 1.129 85 F CA -1.158 56.563 58.000 -0.464 0.000 0.948 85 F CB 1.060 39.443 39.000 -1.028 0.000 1.315 85 F HN 0.020 nan 8.300 nan 0.000 0.447 86 Q N 1.770 121.351 119.800 -0.364 0.000 2.322 86 Q HA 0.735 5.075 4.340 -0.001 0.000 0.265 86 Q C 0.141 175.885 176.000 -0.427 0.000 0.985 86 Q CA -0.024 55.479 55.803 -0.500 0.000 0.849 86 Q CB 1.419 29.832 28.738 -0.542 0.000 1.274 86 Q HN 1.302 nan 8.270 nan 0.000 0.449 87 G N 1.917 110.502 108.800 -0.359 0.000 2.278 87 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.265 87 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.265 87 G C -1.250 173.853 174.900 0.337 0.000 1.329 87 G CA -0.949 44.170 45.100 0.032 0.000 1.017 87 G HN 0.356 nan 8.290 nan 0.000 0.472 88 K N -0.432 120.258 120.400 0.483 0.000 2.090 88 K HA 0.628 4.948 4.320 -0.001 0.000 0.249 88 K C 0.430 177.274 176.600 0.407 0.000 0.995 88 K CA -0.693 55.819 56.287 0.375 0.000 0.914 88 K CB 1.861 34.508 32.500 0.245 0.000 1.057 88 K HN 0.368 nan 8.250 nan 0.000 0.462 89 V N 1.657 121.750 119.914 0.299 0.000 2.752 89 V HA -0.011 4.108 4.120 -0.001 0.000 0.306 89 V C 0.281 176.398 176.094 0.038 0.000 1.099 89 V CA 0.544 62.983 62.300 0.231 0.000 1.240 89 V CB 0.425 32.352 31.823 0.173 0.000 0.887 89 V HN 0.900 nan 8.190 nan 0.000 0.499 90 A N 4.661 127.438 122.820 -0.072 0.000 2.435 90 A HA 0.633 4.953 4.320 -0.001 0.000 0.296 90 A C -0.212 177.338 177.584 -0.057 0.000 1.147 90 A CA -0.612 51.309 52.037 -0.194 0.000 0.775 90 A CB 1.047 19.803 19.000 -0.407 0.000 1.340 90 A HN 0.861 nan 8.150 nan 0.000 0.427 91 c N 0.483 119.047 118.600 -0.059 0.000 2.611 91 c HA 0.178 4.747 4.570 -0.001 0.000 0.416 91 c C 1.742 175.926 174.090 0.158 0.000 1.366 91 c CA 0.134 56.477 56.329 0.022 0.000 1.761 91 c CB -0.641 41.842 42.510 -0.045 0.000 2.619 91 c HN 0.998 nan 8.230 nan 0.000 0.606 92 Q N 1.092 120.972 119.800 0.133 0.000 2.187 92 Q HA 0.106 4.445 4.340 -0.001 0.000 0.199 92 Q C 0.583 176.723 176.000 0.233 0.000 0.957 92 Q CA 0.920 56.826 55.803 0.172 0.000 0.857 92 Q CB 0.085 28.893 28.738 0.118 0.000 0.929 92 Q HN 0.871 nan 8.270 nan 0.000 0.453 93 M N -0.258 119.453 119.600 0.184 0.000 2.413 93 M HA 0.473 4.952 4.480 -0.001 0.000 0.287 93 M C -2.019 174.317 176.300 0.061 0.000 1.186 93 M CA -0.492 54.906 55.300 0.164 0.000 0.927 93 M CB 1.842 34.512 32.600 0.116 0.000 1.715 93 M HN -0.037 nan 8.290 nan 0.000 0.478 94 I N 3.691 124.276 120.570 0.024 0.000 2.533 94 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 94 I C -0.714 175.426 176.117 0.039 0.000 1.056 94 I CA -0.946 60.317 61.300 -0.062 0.000 1.057 94 I CB 2.293 40.134 38.000 -0.266 0.000 1.240 94 I HN 0.631 nan 8.210 nan 0.000 0.423 95 Q N 4.027 123.855 119.800 0.047 0.000 2.340 95 Q HA 0.364 4.703 4.340 -0.001 0.000 0.249 95 Q C -0.582 175.539 176.000 0.202 0.000 0.957 95 Q CA -0.406 55.465 55.803 0.114 0.000 0.882 95 Q CB 0.867 29.640 28.738 0.059 0.000 1.235 95 Q HN 0.300 nan 8.270 nan 0.000 0.439 96 F N 0.532 120.459 119.950 -0.038 0.000 2.602 96 F HA 0.172 4.698 4.527 -0.001 0.000 0.367 96 F C 1.710 177.491 175.800 -0.032 0.000 1.126 96 F CA 1.693 59.670 58.000 -0.038 0.000 1.321 96 F CB 0.103 39.084 39.000 -0.031 0.000 1.094 96 F HN 0.798 nan 8.300 nan 0.000 0.594 97 G N 1.565 110.420 108.800 0.092 0.000 2.225 97 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 97 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 97 G C 0.160 175.077 174.900 0.029 0.000 0.988 97 G CA -0.283 44.848 45.100 0.053 0.000 0.625 97 G HN 0.425 nan 8.290 nan 0.000 0.527 98 K N 1.212 121.623 120.400 0.017 0.000 2.235 98 K HA 0.621 4.940 4.320 -0.001 0.000 0.266 98 K C 0.866 177.458 176.600 -0.012 0.000 0.980 98 K CA 0.338 56.629 56.287 0.005 0.000 0.849 98 K CB 1.077 33.573 32.500 -0.007 0.000 1.098 98 K HN 1.580 nan 8.250 nan 0.000 0.445 99 G N 0.778 109.612 108.800 0.057 0.000 2.804 99 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.230 99 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.230 99 G C 0.803 175.745 174.900 0.069 0.000 1.386 99 G CA -0.365 44.785 45.100 0.084 0.000 0.875 99 G HN 0.207 nan 8.290 nan 0.000 0.557 100 V N -0.302 119.559 119.914 -0.088 0.000 2.343 100 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 100 V C 3.131 179.126 176.094 -0.165 0.000 1.051 100 V CA 2.788 64.965 62.300 -0.206 0.000 1.036 100 V CB -1.169 30.426 31.823 -0.379 0.000 0.654 100 V HN 0.903 nan 8.190 nan 0.000 0.451 101 C N 1.047 120.217 119.300 -0.217 0.000 2.453 101 C HA -0.016 4.443 4.460 -0.001 0.000 0.277 101 C C 2.986 177.822 174.990 -0.257 0.000 1.262 101 C CA 0.874 59.738 59.018 -0.256 0.000 1.718 101 C CB -1.653 25.849 27.740 -0.397 0.000 2.031 101 C HN 0.676 nan 8.230 nan 0.000 0.480 102 G N -0.266 108.403 108.800 -0.218 0.000 2.443 102 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.219 102 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.219 102 G C 1.661 176.458 174.900 -0.171 0.000 1.131 102 G CA 1.594 46.576 45.100 -0.196 0.000 0.775 102 G HN 0.520 nan 8.290 nan 0.000 0.547 103 T N 1.333 115.831 114.554 -0.092 0.000 2.857 103 T HA 0.131 4.480 4.350 -0.001 0.000 0.266 103 T C 2.821 177.463 174.700 -0.096 0.000 1.048 103 T CA 1.164 63.241 62.100 -0.039 0.000 1.139 103 T CB -0.211 68.707 68.868 0.082 0.000 0.874 103 T HN 0.341 nan 8.240 nan 0.000 0.455 104 A N 1.396 124.133 122.820 -0.137 0.000 1.930 104 A HA 0.207 4.526 4.320 -0.001 0.000 0.217 104 A C 2.581 180.022 177.584 -0.238 0.000 1.175 104 A CA 1.695 53.640 52.037 -0.154 0.000 0.627 104 A CB -0.932 17.974 19.000 -0.156 0.000 0.815 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 A N 0.250 122.828 122.820 -0.403 0.000 1.898 105 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 105 A C 2.481 179.748 177.584 -0.528 0.000 1.181 105 A CA 2.151 53.748 52.037 -0.734 0.000 0.620 105 A CB -0.803 17.262 19.000 -1.558 0.000 0.819 105 A HN 0.874 nan 8.150 nan 0.000 0.442 106 S N -0.448 115.078 115.700 -0.290 0.000 2.414 106 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 106 S C 1.870 176.459 174.600 -0.018 0.000 1.022 106 S CA 1.633 59.822 58.200 -0.019 0.000 0.958 106 S CB -1.040 62.194 63.200 0.057 0.000 0.797 106 S HN 0.754 nan 8.310 nan 0.000 0.493 107 T N -0.686 113.836 114.554 -0.053 0.000 3.054 107 T HA 0.222 4.572 4.350 -0.001 0.000 0.259 107 T C 0.584 175.262 174.700 -0.038 0.000 1.092 107 T CA 0.330 62.411 62.100 -0.031 0.000 1.121 107 T CB -0.711 68.142 68.868 -0.026 0.000 0.912 107 T HN 0.476 nan 8.240 nan 0.000 0.489 108 K N 0.471 120.831 120.400 -0.067 0.000 3.129 108 K HA -0.169 4.150 4.320 -0.001 0.000 0.273 108 K C -0.285 176.284 176.600 -0.053 0.000 1.123 108 K CA 0.874 57.123 56.287 -0.065 0.000 0.800 108 K CB -1.519 30.958 32.500 -0.038 0.000 1.238 108 K HN 0.637 nan 8.250 nan 0.000 0.492 109 E N 0.035 120.202 120.200 -0.055 0.000 2.369 109 E HA 0.343 4.692 4.350 -0.001 0.000 0.270 109 E C -0.863 175.709 176.600 -0.046 0.000 0.909 109 E CA -0.628 55.748 56.400 -0.039 0.000 0.775 109 E CB 1.563 31.250 29.700 -0.021 0.000 1.270 109 E HN 0.084 nan 8.360 nan 0.000 0.445 110 T N 3.349 117.881 114.554 -0.036 0.000 2.919 110 T HA 0.241 4.590 4.350 -0.001 0.000 0.302 110 T C -0.735 173.948 174.700 -0.028 0.000 1.031 110 T CA -0.322 61.753 62.100 -0.042 0.000 1.127 110 T CB 0.399 69.250 68.868 -0.028 0.000 0.952 110 T HN 0.235 nan 8.240 nan 0.000 0.540 111 Q N 2.687 122.459 119.800 -0.046 0.000 2.331 111 Q HA 0.503 4.842 4.340 -0.001 0.000 0.267 111 Q C -0.703 175.274 176.000 -0.038 0.000 1.006 111 Q CA -0.402 55.384 55.803 -0.028 0.000 0.818 111 Q CB 2.324 31.038 28.738 -0.041 0.000 1.276 111 Q HN 0.612 nan 8.270 nan 0.000 0.450 112 I N 2.127 122.702 120.570 0.009 0.000 2.411 112 I HA 0.337 4.506 4.170 -0.001 0.000 0.284 112 I C -0.517 175.628 176.117 0.046 0.000 1.012 112 I CA -0.959 60.364 61.300 0.039 0.000 1.119 112 I CB 1.795 39.845 38.000 0.083 0.000 1.261 112 I HN 0.145 nan 8.210 nan 0.000 0.448 113 V N 8.912 128.836 119.914 0.017 0.000 2.334 113 V HA 0.255 4.374 4.120 -0.001 0.000 0.281 113 V C -1.299 174.821 176.094 0.043 0.000 1.016 113 V CA -1.068 61.228 62.300 -0.006 0.000 0.832 113 V CB 1.502 33.203 31.823 -0.204 0.000 0.999 113 V HN 0.600 nan 8.190 nan 0.000 0.439 114 P HA 0.009 nan 4.420 nan 0.000 0.225 114 P C 0.084 177.449 177.300 0.108 0.000 1.156 114 P CA 0.960 64.103 63.100 0.071 0.000 0.787 114 P CB 0.706 32.435 31.700 0.047 0.000 0.802 115 D N -0.178 120.267 120.400 0.075 0.000 2.470 115 D HA 0.061 4.700 4.640 -0.001 0.000 0.233 115 D C 0.847 177.155 176.300 0.013 0.000 1.372 115 D CA -0.453 53.617 54.000 0.117 0.000 0.994 115 D CB 1.349 42.130 40.800 -0.031 0.000 1.377 115 D HN -0.224 nan 8.370 nan 0.000 0.586 116 V N 1.651 121.505 119.914 -0.099 0.000 3.141 116 V HA 0.051 4.170 4.120 -0.001 0.000 0.265 116 V C 1.109 177.057 176.094 -0.244 0.000 1.126 116 V CA 0.797 62.863 62.300 -0.390 0.000 1.141 116 V CB -0.397 30.828 31.823 -0.996 0.000 0.743 116 V HN 0.376 nan 8.190 nan 0.000 0.492 117 N N 1.186 119.860 118.700 -0.045 0.000 2.467 117 N HA 0.063 4.802 4.740 -0.001 0.000 0.184 117 N C 1.151 176.684 175.510 0.039 0.000 1.106 117 N CA 0.627 53.693 53.050 0.028 0.000 0.892 117 N CB 0.126 38.655 38.487 0.071 0.000 0.969 117 N HN 0.608 nan 8.380 nan 0.000 0.454 118 K N -0.266 120.154 120.400 0.034 0.000 2.455 118 K HA 0.097 4.416 4.320 -0.001 0.000 0.206 118 K C -0.708 175.935 176.600 0.072 0.000 1.027 118 K CA -0.243 56.061 56.287 0.028 0.000 1.113 118 K CB 0.469 32.965 32.500 -0.008 0.000 0.850 118 K HN 0.061 nan 8.250 nan 0.000 0.503 119 Y N 2.274 122.547 120.300 -0.045 0.000 2.417 119 Y HA 0.265 4.814 4.550 -0.002 0.000 0.336 119 Y C -2.570 173.340 175.900 0.016 0.000 0.961 119 Y CA -2.860 55.225 58.100 -0.025 0.000 1.215 119 Y CB 0.905 39.332 38.460 -0.055 0.000 1.120 119 Y HN -0.046 nan 8.280 nan 0.000 0.499 120 P HA 0.156 nan 4.420 nan 0.000 0.263 120 P C 0.496 177.766 177.300 -0.050 0.000 1.195 120 P CA 1.619 64.660 63.100 -0.099 0.000 0.762 120 P CB 0.668 32.273 31.700 -0.158 0.000 0.799 121 G N 1.440 110.278 108.800 0.064 0.000 2.176 121 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 121 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 121 G C 0.305 175.319 174.900 0.191 0.000 0.979 121 G CA -0.189 44.964 45.100 0.088 0.000 0.641 121 G HN 0.823 nan 8.290 nan 0.000 0.530 122 H N 0.148 119.335 119.070 0.196 0.000 3.064 122 H HA 0.291 4.847 4.556 -0.000 0.000 0.329 122 H C -0.038 175.301 175.328 0.019 0.000 1.020 122 H CA 0.484 56.615 56.048 0.138 0.000 1.402 122 H CB 0.282 30.114 29.762 0.117 0.000 1.379 122 H HN 0.243 nan 8.280 nan 0.000 0.594 123 I N 5.119 125.356 120.570 -0.556 0.000 2.405 123 I HA 0.215 4.384 4.170 -0.001 0.000 0.280 123 I C -0.021 175.635 176.117 -0.769 0.000 1.027 123 I CA -0.471 60.539 61.300 -0.482 0.000 1.161 123 I CB 1.031 38.855 38.000 -0.294 0.000 1.300 123 I HN 0.556 nan 8.210 nan 0.000 0.463 124 A N 4.898 127.307 122.820 -0.685 0.000 2.320 124 A HA 0.298 4.617 4.320 -0.001 0.000 0.287 124 A C 0.690 178.113 177.584 -0.268 0.000 1.181 124 A CA -0.404 51.353 52.037 -0.467 0.000 0.831 124 A CB 0.406 19.319 19.000 -0.146 0.000 1.102 124 A HN 0.925 nan 8.150 nan 0.000 0.513 125 c N 0.917 119.355 118.600 -0.270 0.000 2.700 125 c HA 0.216 4.785 4.570 -0.001 0.000 0.297 125 c C 0.648 174.636 174.090 -0.170 0.000 1.293 125 c CA 0.200 56.381 56.329 -0.246 0.000 1.756 125 c CB -0.476 41.803 42.510 -0.385 0.000 2.210 125 c HN 0.841 nan 8.230 nan 0.000 0.553 126 D N 0.140 120.455 120.400 -0.142 0.000 2.481 126 D HA 0.330 4.969 4.640 -0.001 0.000 0.246 126 D C 0.987 177.278 176.300 -0.015 0.000 1.109 126 D CA 0.017 53.985 54.000 -0.054 0.000 0.845 126 D CB 1.627 42.413 40.800 -0.024 0.000 1.160 126 D HN 0.195 nan 8.370 nan 0.000 0.534 127 G N 2.853 111.653 108.800 -0.000 0.000 2.470 127 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 127 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 127 G C 0.976 175.887 174.900 0.019 0.000 1.121 127 G CA 0.502 45.612 45.100 0.015 0.000 0.766 127 G HN 0.588 nan 8.290 nan 0.000 0.553 128 E N 0.021 120.229 120.200 0.013 0.000 2.481 128 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 128 E C 0.360 176.947 176.600 -0.022 0.000 1.047 128 E CA -0.081 56.318 56.400 -0.002 0.000 0.867 128 E CB 0.124 29.829 29.700 0.008 0.000 0.858 128 E HN 0.167 nan 8.360 nan 0.000 0.513 129 T N 1.397 115.951 114.554 -0.001 0.000 2.853 129 T HA 0.047 4.396 4.350 -0.001 0.000 0.298 129 T C 0.892 175.561 174.700 -0.052 0.000 0.978 129 T CA 0.472 62.567 62.100 -0.009 0.000 1.152 129 T CB 1.073 69.954 68.868 0.023 0.000 0.914 129 T HN 0.045 nan 8.240 nan 0.000 0.539 130 K N 1.215 121.547 120.400 -0.113 0.000 2.329 130 K HA 0.142 4.461 4.320 -0.001 0.000 0.198 130 K C 0.889 177.455 176.600 -0.056 0.000 1.085 130 K CA 0.128 56.309 56.287 -0.177 0.000 0.961 130 K CB 0.533 32.712 32.500 -0.536 0.000 0.971 130 K HN 0.676 nan 8.250 nan 0.000 0.502 131 S N 0.048 115.724 115.700 -0.039 0.000 2.632 131 S HA 0.524 4.993 4.470 -0.001 0.000 0.289 131 S C -1.146 173.538 174.600 0.139 0.000 1.115 131 S CA -0.845 57.375 58.200 0.034 0.000 0.889 131 S CB 2.793 66.002 63.200 0.014 0.000 1.116 131 S HN 0.150 nan 8.310 nan 0.000 0.486 132 E N 0.111 120.421 120.200 0.183 0.000 2.375 132 E HA 0.620 4.969 4.350 -0.001 0.000 0.280 132 E C -2.040 174.563 176.600 0.005 0.000 0.972 132 E CA -0.810 55.673 56.400 0.138 0.000 0.782 132 E CB 2.051 31.730 29.700 -0.036 0.000 1.229 132 E HN 0.779 nan 8.360 nan 0.000 0.439 133 I N 3.607 123.983 120.570 -0.324 0.000 2.533 133 I HA 0.532 4.702 4.170 -0.001 0.000 0.290 133 I C -1.793 174.129 176.117 -0.326 0.000 1.056 133 I CA -0.819 60.257 61.300 -0.374 0.000 1.057 133 I CB 1.692 39.304 38.000 -0.646 0.000 1.240 133 I HN 0.361 nan 8.210 nan 0.000 0.423 134 V N 7.546 127.332 119.914 -0.213 0.000 2.525 134 V HA 0.461 4.581 4.120 -0.001 0.000 0.299 134 V C -0.604 175.406 176.094 -0.140 0.000 1.034 134 V CA -0.601 61.596 62.300 -0.173 0.000 0.863 134 V CB 1.880 33.609 31.823 -0.156 0.000 0.999 134 V HN 0.464 nan 8.190 nan 0.000 0.423 135 V N 7.362 127.196 119.914 -0.133 0.000 2.409 135 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 135 V C -2.204 173.837 176.094 -0.088 0.000 1.020 135 V CA -1.792 60.443 62.300 -0.107 0.000 0.848 135 V CB 2.367 34.121 31.823 -0.116 0.000 0.990 135 V HN 0.717 nan 8.190 nan 0.000 0.430 136 P HA 0.374 nan 4.420 nan 0.000 0.277 136 P C -0.811 176.439 177.300 -0.084 0.000 1.240 136 P CA -0.251 62.789 63.100 -0.099 0.000 0.798 136 P CB 1.498 33.127 31.700 -0.119 0.000 0.979 137 I N 3.397 123.909 120.570 -0.098 0.000 2.328 137 I HA 0.270 4.439 4.170 -0.001 0.000 0.287 137 I C 0.388 176.416 176.117 -0.148 0.000 1.012 137 I CA -0.810 60.424 61.300 -0.111 0.000 1.195 137 I CB 0.758 38.679 38.000 -0.132 0.000 1.350 137 I HN 0.070 nan 8.210 nan 0.000 0.464 138 I N 5.254 125.763 120.570 -0.102 0.000 2.353 138 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 138 I C 0.905 176.979 176.117 -0.072 0.000 0.992 138 I CA -0.146 61.103 61.300 -0.084 0.000 1.268 138 I CB 1.411 39.379 38.000 -0.053 0.000 1.387 138 I HN 0.577 nan 8.210 nan 0.000 0.478 139 S N 5.032 120.689 115.700 -0.072 0.000 2.661 139 S HA 0.232 4.701 4.470 -0.001 0.000 0.265 139 S C 0.994 175.585 174.600 -0.014 0.000 1.225 139 S CA -0.456 57.719 58.200 -0.042 0.000 0.986 139 S CB 0.804 63.977 63.200 -0.044 0.000 1.008 139 S HN 0.565 nan 8.310 nan 0.000 0.565 140 N N 1.389 120.091 118.700 0.004 0.000 2.166 140 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 140 N C 0.658 176.170 175.510 0.004 0.000 1.019 140 N CA 1.375 54.430 53.050 0.009 0.000 0.856 140 N CB -0.594 37.904 38.487 0.018 0.000 0.993 140 N HN 0.641 nan 8.380 nan 0.000 0.426 141 D N -0.392 120.009 120.400 0.002 0.000 2.336 141 D HA 0.123 4.762 4.640 -0.001 0.000 0.229 141 D C 0.911 177.209 176.300 -0.003 0.000 1.061 141 D CA 0.364 54.364 54.000 0.001 0.000 0.875 141 D CB -0.127 40.674 40.800 0.002 0.000 0.904 141 D HN 0.318 nan 8.370 nan 0.000 0.525 142 G N 1.297 110.093 108.800 -0.008 0.000 2.147 142 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 142 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 142 G C 0.254 175.148 174.900 -0.010 0.000 1.005 142 G CA -0.077 45.017 45.100 -0.010 0.000 0.713 142 G HN 0.204 nan 8.290 nan 0.000 0.515 143 K N 0.286 120.677 120.400 -0.015 0.000 2.118 143 K HA 0.520 4.839 4.320 -0.001 0.000 0.254 143 K C 0.135 176.720 176.600 -0.025 0.000 0.961 143 K CA -0.532 55.753 56.287 -0.004 0.000 0.876 143 K CB 1.207 33.703 32.500 -0.006 0.000 1.077 143 K HN 0.066 nan 8.250 nan 0.000 0.440 144 T N 2.581 117.145 114.554 0.016 0.000 2.779 144 T HA 0.151 4.500 4.350 -0.001 0.000 0.296 144 T C 1.468 176.127 174.700 -0.068 0.000 0.938 144 T CA -0.051 62.030 62.100 -0.032 0.000 1.119 144 T CB 0.155 69.005 68.868 -0.030 0.000 0.891 144 T HN 0.348 nan 8.240 nan 0.000 0.526 145 L N 2.588 123.673 121.223 -0.231 0.000 2.513 145 L HA 0.411 4.750 4.340 -0.001 0.000 0.222 145 L C 1.369 177.956 176.870 -0.472 0.000 1.096 145 L CA -0.070 54.489 54.840 -0.469 0.000 0.857 145 L CB 0.021 41.557 42.059 -0.872 0.000 1.026 145 L HN 0.840 nan 8.230 nan 0.000 0.469 146 G N -0.333 108.303 108.800 -0.274 0.000 2.324 146 G HA2 0.375 4.334 3.960 -0.001 0.000 0.293 146 G HA3 0.375 4.334 3.960 -0.001 0.000 0.293 146 G C -1.777 173.090 174.900 -0.054 0.000 1.297 146 G CA -0.034 44.991 45.100 -0.125 0.000 0.853 146 G HN -0.113 nan 8.290 nan 0.000 0.535 147 V N -2.329 117.632 119.914 0.079 0.000 3.078 147 V HA 0.874 4.993 4.120 -0.001 0.000 0.311 147 V C -0.345 175.849 176.094 0.166 0.000 1.138 147 V CA -1.290 61.046 62.300 0.060 0.000 1.007 147 V CB 1.877 33.689 31.823 -0.017 0.000 1.045 147 V HN 0.896 nan 8.190 nan 0.000 0.432 148 I N 2.202 122.791 120.570 0.030 0.000 2.354 148 I HA 0.606 4.775 4.170 -0.001 0.000 0.292 148 I C -1.145 174.882 176.117 -0.150 0.000 0.989 148 I CA 0.035 61.238 61.300 -0.163 0.000 1.188 148 I CB 1.657 39.550 38.000 -0.177 0.000 1.342 148 I HN 0.835 nan 8.210 nan 0.000 0.457 149 D N 7.678 128.008 120.400 -0.116 0.000 2.757 149 D HA 0.560 5.199 4.640 -0.001 0.000 0.249 149 D C -1.126 175.205 176.300 0.052 0.000 1.168 149 D CA -0.252 53.749 54.000 0.002 0.000 0.870 149 D CB 1.468 42.371 40.800 0.170 0.000 1.411 149 D HN 0.323 nan 8.370 nan 0.000 0.525 150 I N 2.615 123.095 120.570 -0.150 0.000 2.498 150 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 150 I C -0.627 175.459 176.117 -0.052 0.000 1.032 150 I CA -0.928 60.278 61.300 -0.156 0.000 1.073 150 I CB 1.979 39.617 38.000 -0.602 0.000 1.251 150 I HN 0.201 nan 8.210 nan 0.000 0.426 151 D N 4.179 124.697 120.400 0.195 0.000 2.228 151 D HA 0.471 5.111 4.640 -0.001 0.000 0.247 151 D C -1.060 175.405 176.300 0.274 0.000 0.995 151 D CA -0.212 53.918 54.000 0.217 0.000 0.903 151 D CB 2.311 43.201 40.800 0.150 0.000 1.205 151 D HN 0.422 nan 8.370 nan 0.000 0.459 152 C N 1.810 121.227 119.300 0.195 0.000 2.563 152 C HA 0.420 4.879 4.460 -0.001 0.000 0.314 152 C C 1.177 176.131 174.990 -0.060 0.000 1.199 152 C CA -0.605 58.419 59.018 0.009 0.000 1.564 152 C CB -0.030 27.551 27.740 -0.265 0.000 2.173 152 C HN 0.693 nan 8.230 nan 0.000 0.485 153 L N 2.616 123.788 121.223 -0.086 0.000 2.599 153 L HA 0.206 4.545 4.340 -0.001 0.000 0.230 153 L C 0.327 177.077 176.870 -0.200 0.000 1.141 153 L CA 0.916 55.690 54.840 -0.110 0.000 0.877 153 L CB -0.444 41.575 42.059 -0.068 0.000 1.009 153 L HN 0.687 nan 8.230 nan 0.000 0.447 154 D N -1.828 118.438 120.400 -0.224 0.000 2.350 154 D HA 0.275 4.914 4.640 -0.001 0.000 0.238 154 D C -0.561 175.571 176.300 -0.279 0.000 0.989 154 D CA -0.492 53.344 54.000 -0.275 0.000 0.921 154 D CB 1.361 42.054 40.800 -0.179 0.000 1.297 154 D HN -0.176 nan 8.370 nan 0.000 0.490 155 Y N 0.581 120.832 120.300 -0.081 0.000 2.426 155 Y HA -0.018 4.530 4.550 -0.003 0.000 0.344 155 Y C 1.407 177.246 175.900 -0.101 0.000 1.256 155 Y CA 0.131 58.185 58.100 -0.077 0.000 1.451 155 Y CB 0.380 38.809 38.460 -0.053 0.000 1.342 155 Y HN 0.504 nan 8.280 nan 0.000 0.600 156 E N 0.590 120.849 120.200 0.097 0.000 2.199 156 E HA -0.259 4.090 4.350 -0.001 0.000 0.208 156 E C 0.949 177.478 176.600 -0.119 0.000 1.310 156 E CA 0.290 56.697 56.400 0.010 0.000 0.709 156 E CB -1.047 28.673 29.700 0.033 0.000 1.127 156 E HN 1.006 nan 8.360 nan 0.000 0.354 157 G N 0.180 108.793 108.800 -0.312 0.000 2.511 157 G HA2 0.084 4.043 3.960 -0.001 0.000 0.217 157 G HA3 0.084 4.043 3.960 -0.001 0.000 0.217 157 G C 0.210 174.638 174.900 -0.787 0.000 1.133 157 G CA 0.255 44.965 45.100 -0.651 0.000 0.792 157 G HN 0.255 nan 8.290 nan 0.000 0.539 158 F N 0.542 120.500 119.950 0.014 0.000 2.538 158 F HA 0.559 5.086 4.527 0.001 0.000 0.325 158 F C -0.063 175.755 175.800 0.030 0.000 1.066 158 F CA -1.217 56.798 58.000 0.025 0.000 0.946 158 F CB 2.203 41.203 39.000 -0.001 0.000 1.199 158 F HN 0.122 nan 8.300 nan 0.000 0.473 159 D N -1.968 118.558 120.400 0.210 0.000 2.867 159 D HA 0.117 4.756 4.640 -0.001 0.000 0.308 159 D C 0.797 177.153 176.300 0.094 0.000 1.202 159 D CA -0.530 53.554 54.000 0.139 0.000 1.035 159 D CB -0.084 40.771 40.800 0.092 0.000 1.427 159 D HN 0.569 nan 8.370 nan 0.000 0.570 160 H N -0.699 118.426 119.070 0.091 0.000 2.489 160 H HA -0.045 4.510 4.556 -0.002 0.000 0.295 160 H C 1.494 176.879 175.328 0.097 0.000 1.082 160 H CA 1.379 57.474 56.048 0.080 0.000 1.295 160 H CB -0.743 29.053 29.762 0.056 0.000 1.380 160 H HN 0.152 nan 8.280 nan 0.000 0.548 161 V N 2.291 121.920 119.914 -0.475 0.000 2.358 161 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 161 V C 2.164 178.286 176.094 0.047 0.000 1.047 161 V CA 2.035 64.207 62.300 -0.213 0.000 1.035 161 V CB -0.300 31.369 31.823 -0.257 0.000 0.658 161 V HN 0.402 nan 8.190 nan 0.000 0.452 162 D N 0.020 120.490 120.400 0.116 0.000 2.144 162 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 162 D C 2.117 178.557 176.300 0.233 0.000 0.978 162 D CA 1.353 55.532 54.000 0.298 0.000 0.833 162 D CB -0.121 40.898 40.800 0.366 0.000 0.961 162 D HN 0.459 nan 8.370 nan 0.000 0.470 163 K N 1.332 121.809 120.400 0.128 0.000 2.057 163 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 163 K C 1.840 178.483 176.600 0.071 0.000 1.049 163 K CA 1.145 57.475 56.287 0.073 0.000 0.931 163 K CB 0.105 32.653 32.500 0.079 0.000 0.714 163 K HN 0.030 nan 8.250 nan 0.000 0.440 164 E N -0.257 120.008 120.200 0.110 0.000 2.072 164 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 164 E C 1.819 178.490 176.600 0.118 0.000 0.985 164 E CA 1.365 57.827 56.400 0.103 0.000 0.801 164 E CB -0.210 29.561 29.700 0.118 0.000 0.750 164 E HN 0.381 nan 8.360 nan 0.000 0.452 165 F N 1.283 121.249 119.950 0.027 0.000 2.113 165 F HA -0.116 4.410 4.527 -0.001 0.000 0.297 165 F C 1.773 177.592 175.800 0.033 0.000 1.103 165 F CA 1.204 59.224 58.000 0.032 0.000 1.248 165 F CB -0.255 38.770 39.000 0.040 0.000 0.999 165 F HN -0.099 nan 8.300 nan 0.000 0.475 166 L N 0.286 121.285 121.223 -0.373 0.000 2.083 166 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 166 L C 2.414 179.097 176.870 -0.312 0.000 1.083 166 L CA 1.638 56.176 54.840 -0.503 0.000 0.752 166 L CB -0.834 41.096 42.059 -0.215 0.000 0.899 166 L HN 0.230 nan 8.230 nan 0.000 0.433 167 E N 0.146 120.247 120.200 -0.164 0.000 2.153 167 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 167 E C 2.161 178.693 176.600 -0.114 0.000 0.988 167 E CA 0.954 57.289 56.400 -0.108 0.000 0.811 167 E CB 0.071 29.742 29.700 -0.048 0.000 0.746 167 E HN 0.433 nan 8.360 nan 0.000 0.466 168 K N 0.468 120.792 120.400 -0.127 0.000 2.025 168 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 168 K C 2.208 178.715 176.600 -0.154 0.000 1.049 168 K CA 0.677 56.908 56.287 -0.093 0.000 0.933 168 K CB -0.162 32.316 32.500 -0.037 0.000 0.714 168 K HN 0.032 nan 8.250 nan 0.000 0.438 169 L N 1.209 122.250 121.223 -0.303 0.000 2.083 169 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 169 L C 2.132 178.847 176.870 -0.260 0.000 1.083 169 L CA 1.701 56.337 54.840 -0.341 0.000 0.752 169 L CB -0.577 41.172 42.059 -0.516 0.000 0.899 169 L HN 0.110 nan 8.230 nan 0.000 0.433 170 A N -0.775 121.935 122.820 -0.184 0.000 1.933 170 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 170 A C 2.331 179.869 177.584 -0.076 0.000 1.175 170 A CA 1.822 53.798 52.037 -0.102 0.000 0.628 170 A CB -0.446 18.507 19.000 -0.079 0.000 0.814 170 A HN 0.503 nan 8.150 nan 0.000 0.444 171 K N -0.286 120.072 120.400 -0.070 0.000 2.026 171 K HA -0.031 4.288 4.320 -0.001 0.000 0.208 171 K C 1.854 178.449 176.600 -0.009 0.000 1.048 171 K CA 1.433 57.702 56.287 -0.029 0.000 0.929 171 K CB -0.405 32.083 32.500 -0.020 0.000 0.713 171 K HN 0.455 nan 8.250 nan 0.000 0.439 172 L N 0.880 122.083 121.223 -0.034 0.000 2.012 172 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 172 L C 2.388 179.287 176.870 0.049 0.000 1.073 172 L CA 1.309 56.163 54.840 0.024 0.000 0.748 172 L CB -0.553 41.511 42.059 0.009 0.000 0.891 172 L HN 0.222 nan 8.230 nan 0.000 0.431 173 I N -0.062 120.442 120.570 -0.110 0.000 2.163 173 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 173 I C 2.519 178.735 176.117 0.164 0.000 1.085 173 I CA 1.721 63.020 61.300 -0.002 0.000 1.347 173 I CB -0.549 37.414 38.000 -0.062 0.000 1.044 173 I HN 0.467 nan 8.210 nan 0.000 0.408 174 N N 1.136 119.909 118.700 0.122 0.000 2.166 174 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 174 N C 1.727 177.321 175.510 0.140 0.000 1.019 174 N CA 1.113 54.256 53.050 0.155 0.000 0.856 174 N CB 0.148 38.670 38.487 0.058 0.000 0.993 174 N HN 0.266 nan 8.380 nan 0.000 0.426 175 K N 0.435 120.900 120.400 0.107 0.000 2.296 175 K HA 0.005 4.325 4.320 -0.001 0.000 0.200 175 K C 1.818 178.481 176.600 0.105 0.000 1.048 175 K CA 0.861 57.204 56.287 0.094 0.000 0.966 175 K CB 0.096 32.644 32.500 0.078 0.000 0.754 175 K HN 0.321 nan 8.250 nan 0.000 0.466 176 S N -1.154 114.631 115.700 0.142 0.000 2.523 176 S HA 0.116 4.585 4.470 -0.001 0.000 0.217 176 S C 0.822 175.480 174.600 0.096 0.000 0.996 176 S CA -0.704 57.574 58.200 0.130 0.000 0.921 176 S CB -0.094 63.230 63.200 0.207 0.000 0.829 176 S HN 0.066 nan 8.310 nan 0.000 0.495 177 C N 1.141 120.500 119.300 0.098 0.000 2.614 177 C HA 0.794 5.253 4.460 -0.001 0.000 0.320 177 C C -0.135 174.840 174.990 -0.025 0.000 1.200 177 C CA -0.827 58.180 59.018 -0.019 0.000 1.700 177 C CB 1.629 29.246 27.740 -0.205 0.000 2.275 177 C HN 0.307 nan 8.230 nan 0.000 0.492 178 V N 2.747 122.617 119.914 -0.073 0.000 2.334 178 V HA 0.427 4.547 4.120 -0.001 0.000 0.281 178 V C -0.427 175.640 176.094 -0.045 0.000 1.016 178 V CA -0.018 62.288 62.300 0.010 0.000 0.832 178 V CB 0.317 32.168 31.823 0.047 0.000 0.999 178 V HN 0.682 nan 8.190 nan 0.000 0.439 179 F N 0.000 119.958 119.950 0.013 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 179 F CA 0.000 57.918 58.000 -0.136 0.000 1.383 179 F CB 0.000 38.814 39.000 -0.310 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574