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 1ar5_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVYTLPELPY DYSALEPYIS GEIMELHHDK HHKAYVDGAN TALDKLAEAR DATA SEQUENCE DKADFGAINK LEKDLAFNLA GHVNHSVFWK NMAPKGSAPE RPTDELGAAI DATA SEQUENCE DEFFGSFDNM KAQFTAAATG IQGSGWASLV WDPLGKRINT LQFYDHQNNL DATA SEQUENCE PAGSIPLLQL DMWEHAFYLQ YKNVKGDYVK SWWNVVNWDD VALRFSEARV DATA SEQUENCE A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 V N 0.263 120.071 119.914 -0.177 0.000 2.379 2 V HA -0.043 4.075 4.120 -0.004 0.000 0.245 2 V C 0.544 176.372 176.094 -0.443 0.000 1.044 2 V CA 1.687 63.758 62.300 -0.382 0.000 1.036 2 V CB -0.756 30.689 31.823 -0.629 0.000 0.664 2 V HN 0.678 nan 8.190 nan 0.000 0.453 3 Y N -0.407 119.908 120.300 0.025 0.000 2.409 3 Y HA 0.637 5.184 4.550 -0.004 0.000 0.339 3 Y C 0.266 176.136 175.900 -0.050 0.000 1.033 3 Y CA -0.858 57.256 58.100 0.024 0.000 1.094 3 Y CB 1.528 39.965 38.460 -0.039 0.000 1.210 3 Y HN -0.127 nan 8.280 nan 0.000 0.456 4 T N 3.548 118.189 114.554 0.145 0.000 2.900 4 T HA 0.359 4.707 4.350 -0.004 0.000 0.295 4 T C -0.999 173.705 174.700 0.006 0.000 1.044 4 T CA -0.801 61.324 62.100 0.041 0.000 0.995 4 T CB 1.333 70.238 68.868 0.062 0.000 1.072 4 T HN 0.496 nan 8.240 nan 0.000 0.473 5 L N 5.229 126.400 121.223 -0.087 0.000 2.369 5 L HA 0.326 4.664 4.340 -0.004 0.000 0.279 5 L C -1.761 175.094 176.870 -0.025 0.000 1.108 5 L CA -1.549 53.182 54.840 -0.182 0.000 0.852 5 L CB 0.815 42.728 42.059 -0.243 0.000 1.169 5 L HN 0.425 nan 8.230 nan 0.000 0.452 6 P HA 0.175 nan 4.420 nan 0.000 0.278 6 P C -0.865 176.547 177.300 0.186 0.000 1.238 6 P CA -0.436 62.756 63.100 0.153 0.000 0.794 6 P CB 1.070 32.922 31.700 0.253 0.000 0.955 7 E N 1.120 121.358 120.200 0.063 0.000 2.373 7 E HA 0.241 4.589 4.350 -0.004 0.000 0.263 7 E C 0.029 176.469 176.600 -0.265 0.000 1.073 7 E CA -0.723 55.628 56.400 -0.081 0.000 0.894 7 E CB 0.525 30.157 29.700 -0.113 0.000 1.008 7 E HN 0.392 nan 8.360 nan 0.000 0.420 8 L N 3.762 124.599 121.223 -0.642 0.000 2.453 8 L HA 0.076 4.413 4.340 -0.004 0.000 0.272 8 L C -1.184 175.274 176.870 -0.687 0.000 1.182 8 L CA -1.222 53.117 54.840 -0.835 0.000 0.858 8 L CB 0.301 41.674 42.059 -1.143 0.000 1.120 8 L HN 0.468 nan 8.230 nan 0.000 0.474 9 P HA -0.021 nan 4.420 nan 0.000 0.249 9 P C -1.046 176.030 177.300 -0.373 0.000 1.241 9 P CA 0.727 63.554 63.100 -0.455 0.000 0.781 9 P CB 0.017 31.552 31.700 -0.274 0.000 1.088 10 Y N -3.534 116.664 120.300 -0.170 0.000 2.705 10 Y HA 0.526 5.073 4.550 -0.005 0.000 0.332 10 Y C -0.431 175.325 175.900 -0.240 0.000 1.221 10 Y CA -2.196 55.812 58.100 -0.152 0.000 1.059 10 Y CB -0.268 38.135 38.460 -0.096 0.000 1.298 10 Y HN -0.329 nan 8.280 nan 0.000 0.459 11 D N -0.021 120.434 120.400 0.091 0.000 2.382 11 D HA 0.003 4.641 4.640 -0.004 0.000 0.240 11 D C 0.201 176.521 176.300 0.034 0.000 1.146 11 D CA 0.251 54.245 54.000 -0.010 0.000 0.897 11 D CB 0.687 41.518 40.800 0.051 0.000 1.197 11 D HN 0.687 nan 8.370 nan 0.000 0.432 12 Y N 0.581 120.910 120.300 0.050 0.000 2.256 12 Y HA -0.208 4.341 4.550 -0.003 0.000 0.288 12 Y C 2.488 178.436 175.900 0.081 0.000 1.155 12 Y CA 1.418 59.549 58.100 0.052 0.000 1.203 12 Y CB -0.122 38.345 38.460 0.011 0.000 0.980 12 Y HN 0.311 nan 8.280 nan 0.000 0.530 13 S N -1.241 114.581 115.700 0.203 0.000 2.557 13 S HA 0.370 4.838 4.470 -0.004 0.000 0.223 13 S C 1.735 176.378 174.600 0.073 0.000 0.969 13 S CA 0.043 58.320 58.200 0.129 0.000 0.927 13 S CB 0.002 63.262 63.200 0.100 0.000 0.806 13 S HN 0.270 nan 8.310 nan 0.000 0.489 14 A N 1.677 124.528 122.820 0.052 0.000 2.121 14 A HA 0.286 4.604 4.320 -0.004 0.000 0.218 14 A C 1.820 179.364 177.584 -0.066 0.000 1.154 14 A CA 0.723 52.751 52.037 -0.015 0.000 0.679 14 A CB -0.566 18.416 19.000 -0.030 0.000 0.795 14 A HN 0.609 nan 8.150 nan 0.000 0.458 15 L N -0.318 120.874 121.223 -0.051 0.000 2.607 15 L HA 0.126 4.464 4.340 -0.004 0.000 0.228 15 L C 0.233 177.186 176.870 0.138 0.000 1.123 15 L CA -0.243 54.605 54.840 0.013 0.000 0.890 15 L CB -0.204 41.850 42.059 -0.009 0.000 1.103 15 L HN 0.368 nan 8.230 nan 0.000 0.468 16 E N 1.922 122.161 120.200 0.065 0.000 2.404 16 E HA 0.023 4.370 4.350 -0.004 0.000 0.261 16 E C -1.356 175.151 176.600 -0.155 0.000 1.074 16 E CA -1.251 55.146 56.400 -0.005 0.000 0.917 16 E CB 0.656 30.354 29.700 -0.002 0.000 0.965 16 E HN -0.005 nan 8.360 nan 0.000 0.433 17 P HA -0.063 nan 4.420 nan 0.000 0.249 17 P C 0.266 177.449 177.300 -0.196 0.000 1.229 17 P CA 0.705 63.639 63.100 -0.276 0.000 0.788 17 P CB 0.180 31.702 31.700 -0.295 0.000 1.072 18 Y N 1.090 121.481 120.300 0.152 0.000 2.145 18 Y HA -0.002 4.546 4.550 -0.003 0.000 0.286 18 Y C 1.695 177.812 175.900 0.362 0.000 1.145 18 Y CA 0.803 59.051 58.100 0.245 0.000 1.148 18 Y CB -0.589 37.970 38.460 0.165 0.000 0.981 18 Y HN -0.123 nan 8.280 nan 0.000 0.507 19 I N 0.382 121.199 120.570 0.412 0.000 2.468 19 I HA 0.193 4.361 4.170 -0.004 0.000 0.285 19 I C -0.266 176.011 176.117 0.267 0.000 1.039 19 I CA -1.033 60.519 61.300 0.420 0.000 1.074 19 I CB 1.616 39.907 38.000 0.485 0.000 1.228 19 I HN -0.069 nan 8.210 nan 0.000 0.436 20 S N 3.563 119.389 115.700 0.210 0.000 2.573 20 S HA 0.132 4.599 4.470 -0.004 0.000 0.277 20 S C 1.349 176.053 174.600 0.174 0.000 1.346 20 S CA 0.074 58.357 58.200 0.138 0.000 1.034 20 S CB 1.440 64.688 63.200 0.081 0.000 0.879 20 S HN 0.853 nan 8.310 nan 0.000 0.528 21 G N 0.454 109.336 108.800 0.137 0.000 2.443 21 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.219 21 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.219 21 G C 1.168 176.149 174.900 0.135 0.000 1.131 21 G CA 0.691 45.888 45.100 0.161 0.000 0.775 21 G HN 0.909 nan 8.290 nan 0.000 0.547 22 E N 0.122 120.382 120.200 0.099 0.000 2.077 22 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 22 E C 2.393 179.069 176.600 0.126 0.000 0.989 22 E CA 0.726 57.170 56.400 0.074 0.000 0.800 22 E CB -0.175 29.558 29.700 0.055 0.000 0.746 22 E HN 0.505 nan 8.360 nan 0.000 0.452 23 I N 0.520 121.198 120.570 0.181 0.000 2.252 23 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 23 I C 2.472 178.815 176.117 0.376 0.000 1.102 23 I CA 0.627 62.081 61.300 0.256 0.000 1.385 23 I CB -0.215 37.951 38.000 0.276 0.000 1.064 23 I HN 0.256 nan 8.210 nan 0.000 0.414 24 M N 0.190 120.019 119.600 0.382 0.000 2.149 24 M HA -0.205 4.272 4.480 -0.004 0.000 0.261 24 M C 2.114 178.660 176.300 0.410 0.000 1.064 24 M CA 1.752 57.316 55.300 0.441 0.000 1.102 24 M CB -1.160 31.678 32.600 0.397 0.000 1.369 24 M HN 0.281 nan 8.290 nan 0.000 0.408 25 E N 0.137 120.478 120.200 0.236 0.000 2.028 25 E HA -0.128 4.219 4.350 -0.004 0.000 0.191 25 E C 2.232 178.902 176.600 0.115 0.000 0.988 25 E CA 0.987 57.369 56.400 -0.029 0.000 0.799 25 E CB -0.169 29.367 29.700 -0.274 0.000 0.755 25 E HN 0.430 nan 8.360 nan 0.000 0.447 26 L N 0.155 121.466 121.223 0.146 0.000 2.046 26 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 26 L C 2.623 179.678 176.870 0.308 0.000 1.077 26 L CA 1.363 56.291 54.840 0.147 0.000 0.747 26 L CB -0.581 41.562 42.059 0.140 0.000 0.896 26 L HN 0.295 nan 8.230 nan 0.000 0.432 27 H N -1.478 117.810 119.070 0.362 0.000 2.321 27 H HA -0.254 4.300 4.556 -0.004 0.000 0.300 27 H C 2.387 178.051 175.328 0.560 0.000 1.087 27 H CA 1.900 58.263 56.048 0.524 0.000 1.319 27 H CB 0.293 30.488 29.762 0.722 0.000 1.379 27 H HN 0.369 nan 8.280 nan 0.000 0.501 28 H N -0.222 119.100 119.070 0.420 0.000 2.306 28 H HA -0.068 4.485 4.556 -0.004 0.000 0.307 28 H C 1.783 177.216 175.328 0.176 0.000 1.061 28 H CA 1.627 57.817 56.048 0.238 0.000 1.359 28 H CB 0.096 29.751 29.762 -0.178 0.000 1.407 28 H HN 0.287 nan 8.280 nan 0.000 0.517 29 D N 0.070 120.611 120.400 0.234 0.000 2.178 29 D HA -0.101 4.536 4.640 -0.004 0.000 0.202 29 D C 1.637 177.913 176.300 -0.040 0.000 0.974 29 D CA 0.957 55.010 54.000 0.088 0.000 0.841 29 D CB 0.182 41.034 40.800 0.086 0.000 0.953 29 D HN 0.338 nan 8.370 nan 0.000 0.478 30 K N -0.451 119.913 120.400 -0.060 0.000 2.214 30 K HA 0.104 4.422 4.320 -0.004 0.000 0.210 30 K C 2.150 178.577 176.600 -0.289 0.000 1.036 30 K CA 0.488 56.652 56.287 -0.204 0.000 0.958 30 K CB -0.905 31.410 32.500 -0.309 0.000 0.973 30 K HN 0.238 nan 8.250 nan 0.000 0.466 31 H N 0.288 119.276 119.070 -0.136 0.000 2.270 31 H HA -0.064 4.490 4.556 -0.004 0.000 0.299 31 H C 2.260 177.325 175.328 -0.440 0.000 1.077 31 H CA 2.124 57.975 56.048 -0.328 0.000 1.294 31 H CB -0.238 29.343 29.762 -0.301 0.000 1.371 31 H HN 0.402 nan 8.280 nan 0.000 0.491 32 H N 0.604 119.580 119.070 -0.158 0.000 2.353 32 H HA -0.142 4.411 4.556 -0.004 0.000 0.300 32 H C 2.339 177.572 175.328 -0.159 0.000 1.090 32 H CA 1.198 57.173 56.048 -0.122 0.000 1.327 32 H CB 0.203 30.014 29.762 0.082 0.000 1.383 32 H HN 0.177 nan 8.280 nan 0.000 0.508 33 K N 0.286 120.612 120.400 -0.124 0.000 2.103 33 K HA -0.146 4.171 4.320 -0.004 0.000 0.207 33 K C 2.262 178.761 176.600 -0.168 0.000 1.048 33 K CA 1.042 57.215 56.287 -0.189 0.000 0.930 33 K CB -0.153 32.244 32.500 -0.172 0.000 0.716 33 K HN 0.330 nan 8.250 nan 0.000 0.444 34 A N 0.193 122.868 122.820 -0.243 0.000 1.933 34 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 34 A C 1.754 179.228 177.584 -0.182 0.000 1.175 34 A CA 1.236 53.123 52.037 -0.250 0.000 0.628 34 A CB -0.695 18.090 19.000 -0.358 0.000 0.814 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 Y N -0.363 119.915 120.300 -0.037 0.000 2.314 35 Y HA -0.078 4.470 4.550 -0.004 0.000 0.293 35 Y C 2.538 178.371 175.900 -0.112 0.000 1.129 35 Y CA 0.699 58.754 58.100 -0.076 0.000 1.201 35 Y CB -0.905 37.465 38.460 -0.150 0.000 0.999 35 Y HN 0.088 nan 8.280 nan 0.000 0.541 36 V N 0.128 120.021 119.914 -0.035 0.000 2.307 36 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 36 V C 1.904 177.961 176.094 -0.061 0.000 1.045 36 V CA 2.101 64.275 62.300 -0.211 0.000 1.024 36 V CB -0.518 31.117 31.823 -0.313 0.000 0.651 36 V HN 0.303 nan 8.190 nan 0.000 0.449 37 D N 0.716 121.092 120.400 -0.039 0.000 2.117 37 D HA -0.114 4.523 4.640 -0.004 0.000 0.197 37 D C 2.203 178.530 176.300 0.046 0.000 0.987 37 D CA 1.681 55.681 54.000 -0.000 0.000 0.829 37 D CB -0.568 40.221 40.800 -0.019 0.000 0.961 37 D HN 0.478 nan 8.370 nan 0.000 0.460 38 G N 0.715 109.554 108.800 0.066 0.000 2.408 38 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.217 38 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.217 38 G C 1.709 176.684 174.900 0.124 0.000 1.150 38 G CA 1.104 46.275 45.100 0.119 0.000 0.776 38 G HN 0.390 nan 8.290 nan 0.000 0.542 39 A N 1.170 124.046 122.820 0.093 0.000 1.898 39 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 39 A C 2.287 180.013 177.584 0.237 0.000 1.181 39 A CA 1.699 53.793 52.037 0.094 0.000 0.620 39 A CB -0.395 18.514 19.000 -0.153 0.000 0.819 39 A HN 0.326 nan 8.150 nan 0.000 0.442 40 N N -0.186 118.657 118.700 0.237 0.000 2.120 40 N HA -0.105 4.632 4.740 -0.004 0.000 0.188 40 N C 1.731 177.314 175.510 0.121 0.000 1.024 40 N CA 1.922 55.089 53.050 0.196 0.000 0.852 40 N CB -0.719 37.840 38.487 0.121 0.000 1.003 40 N HN 0.465 nan 8.380 nan 0.000 0.424 41 T N 1.190 115.804 114.554 0.100 0.000 2.746 41 T HA -0.045 4.303 4.350 -0.004 0.000 0.267 41 T C 1.977 176.729 174.700 0.088 0.000 1.039 41 T CA 1.278 63.425 62.100 0.078 0.000 1.142 41 T CB -0.270 68.640 68.868 0.070 0.000 0.866 41 T HN 0.330 nan 8.240 nan 0.000 0.444 42 A N 1.231 124.118 122.820 0.112 0.000 1.902 42 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 42 A C 2.303 179.953 177.584 0.110 0.000 1.181 42 A CA 1.184 53.288 52.037 0.113 0.000 0.623 42 A CB -0.833 18.245 19.000 0.131 0.000 0.818 42 A HN 0.470 nan 8.150 nan 0.000 0.443 43 L N -0.575 120.724 121.223 0.127 0.000 2.046 43 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 43 L C 2.077 178.990 176.870 0.072 0.000 1.077 43 L CA 1.433 56.338 54.840 0.108 0.000 0.747 43 L CB -0.668 41.460 42.059 0.114 0.000 0.896 43 L HN 0.326 nan 8.230 nan 0.000 0.432 44 D N 0.046 120.483 120.400 0.061 0.000 2.117 44 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 44 D C 2.177 178.498 176.300 0.034 0.000 0.987 44 D CA 1.126 55.149 54.000 0.039 0.000 0.829 44 D CB 0.004 40.824 40.800 0.033 0.000 0.961 44 D HN 0.049 nan 8.370 nan 0.000 0.460 45 K N 0.318 120.745 120.400 0.044 0.000 2.097 45 K HA 0.036 4.354 4.320 -0.004 0.000 0.205 45 K C 2.175 178.796 176.600 0.034 0.000 1.050 45 K CA 0.319 56.627 56.287 0.034 0.000 0.938 45 K CB -0.418 32.109 32.500 0.046 0.000 0.718 45 K HN 0.145 nan 8.250 nan 0.000 0.442 46 L N -0.365 120.896 121.223 0.063 0.000 2.093 46 L HA -0.118 4.219 4.340 -0.004 0.000 0.208 46 L C 2.240 179.152 176.870 0.070 0.000 1.085 46 L CA 1.154 56.048 54.840 0.090 0.000 0.755 46 L CB -0.443 41.686 42.059 0.117 0.000 0.904 46 L HN 0.159 nan 8.230 nan 0.000 0.435 47 A N -0.415 122.434 122.820 0.049 0.000 1.930 47 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 47 A C 2.264 179.847 177.584 -0.001 0.000 1.175 47 A CA 1.720 53.777 52.037 0.033 0.000 0.627 47 A CB -0.420 18.595 19.000 0.026 0.000 0.815 47 A HN 0.455 nan 8.150 nan 0.000 0.443 48 E N -0.172 120.018 120.200 -0.016 0.000 2.107 48 E HA -0.065 4.283 4.350 -0.004 0.000 0.191 48 E C 2.112 178.648 176.600 -0.107 0.000 0.982 48 E CA 0.794 57.166 56.400 -0.045 0.000 0.809 48 E CB -0.205 29.475 29.700 -0.033 0.000 0.756 48 E HN 0.538 nan 8.360 nan 0.000 0.459 49 A N 1.409 124.146 122.820 -0.139 0.000 1.902 49 A HA -0.183 4.135 4.320 -0.004 0.000 0.217 49 A C 2.149 179.401 177.584 -0.554 0.000 1.181 49 A CA 1.383 53.214 52.037 -0.342 0.000 0.623 49 A CB -0.408 18.416 19.000 -0.293 0.000 0.818 49 A HN 0.168 nan 8.150 nan 0.000 0.443 50 R N -0.409 119.936 120.500 -0.258 0.000 2.075 50 R HA -0.102 4.236 4.340 -0.004 0.000 0.232 50 R C 1.557 177.809 176.300 -0.081 0.000 1.126 50 R CA 1.427 57.476 56.100 -0.085 0.000 0.963 50 R CB -0.409 29.965 30.300 0.124 0.000 0.858 50 R HN 0.471 nan 8.270 nan 0.000 0.435 51 D N 0.567 120.924 120.400 -0.072 0.000 2.144 51 D HA -0.117 4.521 4.640 -0.004 0.000 0.199 51 D C 1.521 177.778 176.300 -0.072 0.000 0.984 51 D CA 1.152 55.123 54.000 -0.048 0.000 0.834 51 D CB 0.009 40.788 40.800 -0.035 0.000 0.955 51 D HN 0.061 nan 8.370 nan 0.000 0.465 52 K N -0.037 120.290 120.400 -0.122 0.000 2.400 52 K HA 0.281 4.599 4.320 -0.004 0.000 0.194 52 K C 0.897 177.407 176.600 -0.150 0.000 1.033 52 K CA 0.556 56.771 56.287 -0.120 0.000 1.021 52 K CB 0.486 32.910 32.500 -0.126 0.000 0.808 52 K HN 0.041 nan 8.250 nan 0.000 0.505 53 A N 2.296 124.981 122.820 -0.225 0.000 2.860 53 A HA -0.191 4.126 4.320 -0.004 0.000 0.267 53 A C -0.223 177.205 177.584 -0.260 0.000 1.421 53 A CA 1.223 53.140 52.037 -0.199 0.000 0.831 53 A CB -1.946 17.041 19.000 -0.023 0.000 1.041 53 A HN 0.361 nan 8.150 nan 0.000 0.623 54 D N -1.178 118.951 120.400 -0.452 0.000 2.462 54 D HA 0.627 5.265 4.640 -0.004 0.000 0.245 54 D C -0.171 175.873 176.300 -0.427 0.000 1.122 54 D CA -0.494 53.334 54.000 -0.286 0.000 0.864 54 D CB 0.128 40.833 40.800 -0.157 0.000 1.098 54 D HN 0.145 nan 8.370 nan 0.000 0.541 55 F N 1.673 121.631 119.950 0.012 0.000 2.819 55 F HA 0.320 4.844 4.527 -0.004 0.000 0.294 55 F C 2.035 177.844 175.800 0.014 0.000 1.166 55 F CA -0.600 57.408 58.000 0.014 0.000 1.374 55 F CB 0.865 39.873 39.000 0.014 0.000 0.956 55 F HN 0.499 nan 8.300 nan 0.000 0.509 56 G N 0.393 109.253 108.800 0.101 0.000 2.432 56 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.219 56 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.219 56 G C 1.538 176.481 174.900 0.071 0.000 1.135 56 G CA 0.796 45.941 45.100 0.075 0.000 0.767 56 G HN 0.433 nan 8.290 nan 0.000 0.550 57 A N -0.211 122.650 122.820 0.068 0.000 2.507 57 A HA 0.489 4.806 4.320 -0.004 0.000 0.270 57 A C 1.753 179.389 177.584 0.087 0.000 1.318 57 A CA -0.302 51.772 52.037 0.062 0.000 0.924 57 A CB -0.100 18.925 19.000 0.043 0.000 1.061 57 A HN 0.249 nan 8.150 nan 0.000 0.516 58 I N 0.446 121.091 120.570 0.125 0.000 2.194 58 I HA -0.276 3.891 4.170 -0.004 0.000 0.246 58 I C 1.731 177.900 176.117 0.087 0.000 1.093 58 I CA 1.856 63.238 61.300 0.136 0.000 1.355 58 I CB -0.174 37.918 38.000 0.153 0.000 1.046 58 I HN 0.349 nan 8.210 nan 0.000 0.413 59 N N 0.647 119.387 118.700 0.066 0.000 2.120 59 N HA -0.223 4.514 4.740 -0.004 0.000 0.188 59 N C 1.870 177.411 175.510 0.052 0.000 1.024 59 N CA 1.341 54.421 53.050 0.050 0.000 0.852 59 N CB -0.429 38.080 38.487 0.038 0.000 1.003 59 N HN 0.482 nan 8.380 nan 0.000 0.424 60 K N 1.022 121.454 120.400 0.053 0.000 2.025 60 K HA 0.001 4.318 4.320 -0.004 0.000 0.207 60 K C 1.954 178.595 176.600 0.068 0.000 1.049 60 K CA 0.744 57.062 56.287 0.052 0.000 0.933 60 K CB -0.108 32.419 32.500 0.045 0.000 0.714 60 K HN 0.079 nan 8.250 nan 0.000 0.438 61 L N 0.994 122.264 121.223 0.077 0.000 2.083 61 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 61 L C 2.409 179.336 176.870 0.095 0.000 1.083 61 L CA 0.998 55.892 54.840 0.090 0.000 0.752 61 L CB -0.406 41.711 42.059 0.097 0.000 0.899 61 L HN 0.237 nan 8.230 nan 0.000 0.433 62 E N 0.316 120.567 120.200 0.085 0.000 2.150 62 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 62 E C 2.054 178.705 176.600 0.086 0.000 0.985 62 E CA 0.943 57.390 56.400 0.078 0.000 0.814 62 E CB 0.035 29.770 29.700 0.059 0.000 0.752 62 E HN 0.427 nan 8.360 nan 0.000 0.466 63 K N 0.753 121.206 120.400 0.087 0.000 2.116 63 K HA -0.107 4.210 4.320 -0.004 0.000 0.203 63 K C 1.464 178.161 176.600 0.162 0.000 1.052 63 K CA 1.072 57.422 56.287 0.106 0.000 0.952 63 K CB 0.219 32.761 32.500 0.071 0.000 0.729 63 K HN -0.123 nan 8.250 nan 0.000 0.446 64 D N 1.219 121.707 120.400 0.147 0.000 2.144 64 D HA -0.186 4.452 4.640 -0.004 0.000 0.199 64 D C 1.867 178.291 176.300 0.207 0.000 0.984 64 D CA 0.752 54.869 54.000 0.195 0.000 0.834 64 D CB -0.037 40.852 40.800 0.147 0.000 0.955 64 D HN 0.213 nan 8.370 nan 0.000 0.465 65 L N 0.485 121.797 121.223 0.150 0.000 2.005 65 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 65 L C 2.308 179.234 176.870 0.093 0.000 1.072 65 L CA 1.347 56.258 54.840 0.118 0.000 0.744 65 L CB -0.314 41.808 42.059 0.106 0.000 0.895 65 L HN -0.024 nan 8.230 nan 0.000 0.433 66 A N -0.356 122.526 122.820 0.102 0.000 1.883 66 A HA -0.314 4.004 4.320 -0.004 0.000 0.217 66 A C 2.101 179.747 177.584 0.103 0.000 1.186 66 A CA 1.889 53.969 52.037 0.073 0.000 0.624 66 A CB -1.008 18.036 19.000 0.074 0.000 0.822 66 A HN 0.516 nan 8.150 nan 0.000 0.444 67 F N 1.462 121.447 119.950 0.060 0.000 2.075 67 F HA -0.191 4.334 4.527 -0.003 0.000 0.297 67 F C 2.167 178.011 175.800 0.074 0.000 1.113 67 F CA 2.163 60.234 58.000 0.119 0.000 1.218 67 F CB -0.314 38.793 39.000 0.178 0.000 0.984 67 F HN 0.216 nan 8.300 nan 0.000 0.472 68 N N 0.554 119.270 118.700 0.026 0.000 2.142 68 N HA -0.145 4.592 4.740 -0.004 0.000 0.186 68 N C 1.930 177.320 175.510 -0.199 0.000 1.023 68 N CA 1.384 54.385 53.050 -0.082 0.000 0.852 68 N CB -0.644 37.934 38.487 0.152 0.000 0.998 68 N HN 0.316 nan 8.380 nan 0.000 0.424 69 L N 1.554 122.676 121.223 -0.169 0.000 2.056 69 L HA 0.016 4.353 4.340 -0.004 0.000 0.207 69 L C 2.165 178.868 176.870 -0.279 0.000 1.078 69 L CA 1.375 56.063 54.840 -0.252 0.000 0.749 69 L CB -0.900 41.027 42.059 -0.219 0.000 0.901 69 L HN 0.073 nan 8.230 nan 0.000 0.433 70 A N -0.653 121.993 122.820 -0.291 0.000 1.933 70 A HA -0.030 4.287 4.320 -0.004 0.000 0.218 70 A C 2.324 179.546 177.584 -0.602 0.000 1.175 70 A CA 1.390 53.211 52.037 -0.361 0.000 0.628 70 A CB -1.458 17.392 19.000 -0.250 0.000 0.814 70 A HN 0.517 nan 8.150 nan 0.000 0.444 71 G N -1.521 106.742 108.800 -0.895 0.000 2.402 71 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.216 71 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.216 71 G C 1.552 176.055 174.900 -0.660 0.000 1.162 71 G CA 1.163 45.343 45.100 -1.533 0.000 0.777 71 G HN 0.791 nan 8.290 nan 0.000 0.539 72 H N -0.207 118.593 119.070 -0.450 0.000 2.326 72 H HA -0.049 4.505 4.556 -0.004 0.000 0.301 72 H C 2.642 177.863 175.328 -0.178 0.000 1.081 72 H CA 1.227 57.194 56.048 -0.135 0.000 1.334 72 H CB 0.185 29.877 29.762 -0.117 0.000 1.385 72 H HN 0.165 nan 8.280 nan 0.000 0.504 73 V N 1.798 121.483 119.914 -0.381 0.000 2.255 73 V HA -0.295 3.822 4.120 -0.004 0.000 0.247 73 V C 2.154 177.990 176.094 -0.429 0.000 1.051 73 V CA 2.008 64.069 62.300 -0.399 0.000 1.018 73 V CB -0.527 31.104 31.823 -0.321 0.000 0.641 73 V HN 0.542 nan 8.190 nan 0.000 0.445 74 N N -0.217 118.109 118.700 -0.624 0.000 2.120 74 N HA -0.170 4.567 4.740 -0.004 0.000 0.188 74 N C 1.750 176.751 175.510 -0.849 0.000 1.024 74 N CA 1.773 54.226 53.050 -0.995 0.000 0.852 74 N CB -0.534 36.853 38.487 -1.833 0.000 1.003 74 N HN 0.638 nan 8.380 nan 0.000 0.424 75 H N -0.212 118.444 119.070 -0.690 0.000 2.428 75 H HA 0.171 4.724 4.556 -0.004 0.000 0.296 75 H C 2.085 176.940 175.328 -0.789 0.000 1.062 75 H CA 1.231 56.793 56.048 -0.810 0.000 1.350 75 H CB 0.034 29.111 29.762 -1.142 0.000 1.403 75 H HN 0.105 nan 8.280 nan 0.000 0.533 76 S N -0.299 115.250 115.700 -0.251 0.000 2.382 76 S HA -0.127 4.341 4.470 -0.004 0.000 0.228 76 S C 2.337 176.949 174.600 0.020 0.000 1.027 76 S CA 1.159 59.404 58.200 0.075 0.000 0.991 76 S CB -0.191 63.027 63.200 0.031 0.000 0.823 76 S HN 0.161 nan 8.310 nan 0.000 0.469 77 V N 1.085 120.952 119.914 -0.079 0.000 2.379 77 V HA -0.087 4.030 4.120 -0.004 0.000 0.245 77 V C 1.879 178.020 176.094 0.078 0.000 1.044 77 V CA 1.390 63.689 62.300 -0.001 0.000 1.036 77 V CB -0.730 31.070 31.823 -0.040 0.000 0.664 77 V HN 0.436 nan 8.190 nan 0.000 0.453 78 F N 0.363 120.202 119.950 -0.186 0.000 2.091 78 F HA -0.221 4.304 4.527 -0.004 0.000 0.299 78 F C 2.075 177.931 175.800 0.093 0.000 1.103 78 F CA 1.500 59.439 58.000 -0.102 0.000 1.228 78 F CB -0.593 38.218 39.000 -0.315 0.000 0.984 78 F HN 0.203 nan 8.300 nan 0.000 0.477 79 W N 0.465 121.872 121.300 0.179 0.000 2.355 79 W HA -0.172 4.485 4.660 -0.005 0.000 0.309 79 W C 2.485 179.051 176.519 0.078 0.000 1.206 79 W CA 0.900 58.301 57.345 0.094 0.000 1.284 79 W CB -0.561 28.971 29.460 0.119 0.000 1.145 79 W HN -0.153 nan 8.180 nan 0.000 0.502 80 K N 0.176 120.747 120.400 0.285 0.000 2.283 80 K HA -0.099 4.219 4.320 -0.004 0.000 0.202 80 K C 1.378 178.044 176.600 0.111 0.000 1.048 80 K CA 0.880 57.271 56.287 0.173 0.000 0.948 80 K CB -0.299 32.277 32.500 0.127 0.000 0.742 80 K HN 0.062 nan 8.250 nan 0.000 0.458 81 N N 0.228 118.977 118.700 0.081 0.000 2.550 81 N HA -0.007 4.731 4.740 -0.004 0.000 0.186 81 N C 0.223 175.658 175.510 -0.126 0.000 1.110 81 N CA 0.833 53.876 53.050 -0.012 0.000 0.912 81 N CB 0.182 38.711 38.487 0.069 0.000 0.968 81 N HN 0.191 nan 8.380 nan 0.000 0.448 82 M N -0.656 118.922 119.600 -0.037 0.000 2.664 82 M HA 0.657 5.135 4.480 -0.004 0.000 0.314 82 M C -0.789 175.487 176.300 -0.039 0.000 1.200 82 M CA -0.830 54.391 55.300 -0.132 0.000 0.916 82 M CB 2.680 35.197 32.600 -0.137 0.000 1.717 82 M HN -0.137 nan 8.290 nan 0.000 0.470 83 A N 1.331 124.022 122.820 -0.215 0.000 2.608 83 A HA 0.786 5.103 4.320 -0.004 0.000 0.292 83 A C -3.036 174.398 177.584 -0.250 0.000 1.066 83 A CA -1.323 50.596 52.037 -0.197 0.000 0.676 83 A CB 1.001 19.969 19.000 -0.053 0.000 1.277 83 A HN 0.448 nan 8.150 nan 0.000 0.413 84 P HA 0.163 nan 4.420 nan 0.000 0.265 84 P C -0.509 176.750 177.300 -0.067 0.000 1.187 84 P CA 0.172 63.198 63.100 -0.123 0.000 0.766 84 P CB 0.382 32.039 31.700 -0.071 0.000 0.820 85 K N 2.773 123.163 120.400 -0.017 0.000 2.491 85 K HA 0.223 4.541 4.320 -0.004 0.000 0.279 85 K C 1.268 177.871 176.600 0.004 0.000 1.026 85 K CA 1.503 57.784 56.287 -0.010 0.000 1.070 85 K CB -0.930 31.630 32.500 0.101 0.000 0.887 85 K HN 0.695 nan 8.250 nan 0.000 0.481 86 G N 2.169 110.962 108.800 -0.010 0.000 2.213 86 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.226 86 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.226 86 G C 1.094 175.993 174.900 -0.003 0.000 0.992 86 G CA 0.366 45.466 45.100 0.000 0.000 0.632 86 G HN 0.560 nan 8.290 nan 0.000 0.511 87 S N 0.100 115.793 115.700 -0.012 0.000 2.414 87 S HA 0.551 5.018 4.470 -0.004 0.000 0.227 87 S C 1.176 175.776 174.600 0.001 0.000 1.022 87 S CA 1.654 59.850 58.200 -0.005 0.000 0.958 87 S CB 0.117 63.312 63.200 -0.010 0.000 0.797 87 S HN 1.751 nan 8.310 nan 0.000 0.493 88 A N 1.007 123.826 122.820 -0.002 0.000 2.532 88 A HA 0.750 5.067 4.320 -0.004 0.000 0.290 88 A C -3.028 174.579 177.584 0.038 0.000 1.143 88 A CA -1.892 50.159 52.037 0.023 0.000 0.728 88 A CB 0.291 19.309 19.000 0.030 0.000 1.317 88 A HN 0.029 nan 8.150 nan 0.000 0.414 89 P HA 0.193 nan 4.420 nan 0.000 0.269 89 P C 0.011 177.366 177.300 0.091 0.000 1.215 89 P CA -0.034 63.081 63.100 0.025 0.000 0.780 89 P CB 0.548 32.233 31.700 -0.025 0.000 0.898 90 E N 1.105 121.311 120.200 0.010 0.000 2.502 90 E HA -0.001 4.347 4.350 -0.004 0.000 0.194 90 E C 0.540 177.076 176.600 -0.108 0.000 1.062 90 E CA 0.552 56.977 56.400 0.042 0.000 0.867 90 E CB 0.155 29.846 29.700 -0.014 0.000 0.888 90 E HN 0.362 nan 8.360 nan 0.000 0.510 91 R N 0.766 121.034 120.500 -0.386 0.000 2.584 91 R HA 0.310 4.647 4.340 -0.004 0.000 0.276 91 R C -2.897 172.806 176.300 -0.995 0.000 1.046 91 R CA -1.923 53.598 56.100 -0.965 0.000 0.906 91 R CB 1.733 31.560 30.300 -0.789 0.000 1.215 91 R HN -0.213 nan 8.270 nan 0.000 0.449 92 P HA 0.043 nan 4.420 nan 0.000 0.267 92 P C -0.951 176.053 177.300 -0.493 0.000 1.200 92 P CA 0.103 62.671 63.100 -0.886 0.000 0.772 92 P CB 1.042 32.176 31.700 -0.943 0.000 0.855 93 T N 0.628 115.019 114.554 -0.271 0.000 2.838 93 T HA 0.363 4.711 4.350 -0.004 0.000 0.292 93 T C -0.676 173.968 174.700 -0.094 0.000 1.113 93 T CA -0.401 61.594 62.100 -0.176 0.000 1.008 93 T CB 0.597 69.383 68.868 -0.136 0.000 1.259 93 T HN 0.534 nan 8.240 nan 0.000 0.520 94 D N 0.528 120.888 120.400 -0.066 0.000 3.307 94 D HA -0.223 4.414 4.640 -0.004 0.000 0.197 94 D C 1.331 177.632 176.300 0.001 0.000 1.363 94 D CA 1.773 55.759 54.000 -0.023 0.000 1.100 94 D CB -0.790 40.010 40.800 -0.000 0.000 0.616 94 D HN 0.835 nan 8.370 nan 0.000 0.719 95 E N 0.599 120.833 120.200 0.056 0.000 2.097 95 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 95 E C 2.217 178.895 176.600 0.130 0.000 1.000 95 E CA 1.897 58.378 56.400 0.135 0.000 0.804 95 E CB -0.340 29.483 29.700 0.205 0.000 0.740 95 E HN 0.401 nan 8.360 nan 0.000 0.454 96 L N 1.133 122.392 121.223 0.059 0.000 2.056 96 L HA 0.099 4.436 4.340 -0.004 0.000 0.207 96 L C 2.338 179.109 176.870 -0.165 0.000 1.078 96 L CA 2.345 57.096 54.840 -0.147 0.000 0.749 96 L CB -1.013 41.017 42.059 -0.047 0.000 0.901 96 L HN 0.254 nan 8.230 nan 0.000 0.433 97 G N -1.022 107.695 108.800 -0.138 0.000 2.442 97 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.219 97 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.219 97 G C 1.578 176.417 174.900 -0.102 0.000 1.141 97 G CA 0.813 45.813 45.100 -0.167 0.000 0.763 97 G HN 0.628 nan 8.290 nan 0.000 0.554 98 A N 1.008 123.787 122.820 -0.068 0.000 1.930 98 A HA 0.368 4.685 4.320 -0.004 0.000 0.217 98 A C 2.781 180.323 177.584 -0.069 0.000 1.175 98 A CA 2.009 54.014 52.037 -0.053 0.000 0.627 98 A CB -0.645 18.342 19.000 -0.022 0.000 0.815 98 A HN 0.730 nan 8.150 nan 0.000 0.443 99 A N -0.083 122.703 122.820 -0.057 0.000 1.930 99 A HA -0.029 4.288 4.320 -0.004 0.000 0.217 99 A C 2.082 179.689 177.584 0.038 0.000 1.175 99 A CA 1.394 53.403 52.037 -0.047 0.000 0.627 99 A CB -0.534 18.417 19.000 -0.081 0.000 0.815 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N -0.189 120.424 120.570 0.071 0.000 2.252 100 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 100 I C 1.655 177.911 176.117 0.231 0.000 1.102 100 I CA 1.353 62.803 61.300 0.250 0.000 1.385 100 I CB -0.393 37.675 38.000 0.114 0.000 1.064 100 I HN 0.228 nan 8.210 nan 0.000 0.414 101 D N 0.458 120.895 120.400 0.061 0.000 2.144 101 D HA -0.203 4.434 4.640 -0.004 0.000 0.200 101 D C 1.992 178.270 176.300 -0.035 0.000 0.978 101 D CA 1.008 55.025 54.000 0.027 0.000 0.833 101 D CB -0.137 40.650 40.800 -0.021 0.000 0.961 101 D HN 0.407 nan 8.370 nan 0.000 0.470 102 E N -0.573 119.526 120.200 -0.169 0.000 2.047 102 E HA -0.140 4.207 4.350 -0.004 0.000 0.191 102 E C 1.270 177.634 176.600 -0.393 0.000 0.987 102 E CA 0.799 56.978 56.400 -0.368 0.000 0.799 102 E CB -0.003 29.302 29.700 -0.659 0.000 0.752 102 E HN 0.174 nan 8.360 nan 0.000 0.449 103 F N -1.343 118.588 119.950 -0.032 0.000 2.754 103 F HA 0.167 4.691 4.527 -0.004 0.000 0.297 103 F C 0.999 176.442 175.800 -0.595 0.000 1.122 103 F CA 0.318 58.144 58.000 -0.289 0.000 1.400 103 F CB 0.304 39.096 39.000 -0.346 0.000 1.117 103 F HN 0.031 nan 8.300 nan 0.000 0.587 104 F N -1.730 118.307 119.950 0.145 0.000 2.831 104 F HA 0.455 4.978 4.527 -0.006 0.000 0.334 104 F C 1.841 177.662 175.800 0.035 0.000 1.071 104 F CA 0.356 58.411 58.000 0.091 0.000 1.172 104 F CB 0.524 39.575 39.000 0.084 0.000 1.054 104 F HN -0.026 nan 8.300 nan 0.000 0.572 105 G N 0.672 109.558 108.800 0.143 0.000 2.420 105 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.221 105 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.221 105 G C 0.310 175.249 174.900 0.064 0.000 1.117 105 G CA 0.215 45.359 45.100 0.074 0.000 0.657 105 G HN 0.840 nan 8.290 nan 0.000 0.512 106 S N -1.465 114.291 115.700 0.093 0.000 2.636 106 S HA 0.623 5.091 4.470 -0.004 0.000 0.268 106 S C 0.281 174.917 174.600 0.060 0.000 1.159 106 S CA 0.381 58.617 58.200 0.061 0.000 0.815 106 S CB 0.944 64.160 63.200 0.026 0.000 1.130 106 S HN 1.329 nan 8.310 nan 0.000 0.471 107 F N 1.602 121.479 119.950 -0.121 0.000 2.146 107 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 107 F C 1.771 177.439 175.800 -0.219 0.000 1.096 107 F CA 2.019 59.893 58.000 -0.210 0.000 1.275 107 F CB -0.458 38.373 39.000 -0.282 0.000 1.008 107 F HN 0.681 nan 8.300 nan 0.000 0.480 108 D N 0.234 120.488 120.400 -0.244 0.000 2.144 108 D HA -0.187 4.451 4.640 -0.004 0.000 0.199 108 D C 1.790 177.923 176.300 -0.279 0.000 0.984 108 D CA 1.193 55.000 54.000 -0.322 0.000 0.834 108 D CB -0.424 40.294 40.800 -0.137 0.000 0.955 108 D HN 0.316 nan 8.370 nan 0.000 0.465 109 N N 0.486 119.098 118.700 -0.147 0.000 2.142 109 N HA -0.112 4.626 4.740 -0.004 0.000 0.186 109 N C 1.746 177.201 175.510 -0.091 0.000 1.023 109 N CA 0.443 53.461 53.050 -0.054 0.000 0.852 109 N CB -0.388 38.134 38.487 0.059 0.000 0.998 109 N HN 0.180 nan 8.380 nan 0.000 0.424 110 M N 1.275 120.734 119.600 -0.236 0.000 2.086 110 M HA -0.110 4.368 4.480 -0.004 0.000 0.261 110 M C 1.497 177.577 176.300 -0.366 0.000 1.067 110 M CA 1.566 56.561 55.300 -0.508 0.000 1.116 110 M CB -0.375 31.782 32.600 -0.739 0.000 1.348 110 M HN 0.006 nan 8.290 nan 0.000 0.407 111 K N -0.113 119.944 120.400 -0.571 0.000 2.063 111 K HA -0.127 4.190 4.320 -0.004 0.000 0.208 111 K C 2.009 178.529 176.600 -0.133 0.000 1.048 111 K CA 1.581 57.529 56.287 -0.565 0.000 0.928 111 K CB -0.249 31.587 32.500 -1.108 0.000 0.713 111 K HN 0.467 nan 8.250 nan 0.000 0.442 112 A N 1.143 123.875 122.820 -0.146 0.000 1.877 112 A HA -0.249 4.069 4.320 -0.004 0.000 0.216 112 A C 2.097 179.714 177.584 0.055 0.000 1.186 112 A CA 1.566 53.585 52.037 -0.029 0.000 0.620 112 A CB -0.521 18.453 19.000 -0.044 0.000 0.822 112 A HN 0.375 nan 8.150 nan 0.000 0.443 113 Q N -1.896 117.945 119.800 0.068 0.000 2.079 113 Q HA -0.156 4.181 4.340 -0.004 0.000 0.200 113 Q C 1.864 177.952 176.000 0.147 0.000 0.974 113 Q CA 1.653 57.525 55.803 0.114 0.000 0.840 113 Q CB -0.243 28.599 28.738 0.173 0.000 0.898 113 Q HN 0.642 nan 8.270 nan 0.000 0.430 114 F N 0.631 120.610 119.950 0.047 0.000 2.134 114 F HA -0.177 4.348 4.527 -0.002 0.000 0.299 114 F C 2.118 177.985 175.800 0.111 0.000 1.097 114 F CA 1.846 59.908 58.000 0.104 0.000 1.264 114 F CB -0.330 38.813 39.000 0.239 0.000 1.001 114 F HN 0.029 nan 8.300 nan 0.000 0.479 115 T N 0.304 115.101 114.554 0.405 0.000 2.746 115 T HA -0.147 4.201 4.350 -0.004 0.000 0.267 115 T C 2.211 176.948 174.700 0.062 0.000 1.039 115 T CA 1.298 63.559 62.100 0.268 0.000 1.142 115 T CB -0.758 68.284 68.868 0.290 0.000 0.866 115 T HN 0.349 nan 8.240 nan 0.000 0.444 116 A N 1.439 124.289 122.820 0.049 0.000 1.902 116 A HA 0.149 4.467 4.320 -0.004 0.000 0.217 116 A C 2.621 180.183 177.584 -0.038 0.000 1.181 116 A CA 1.812 53.853 52.037 0.007 0.000 0.623 116 A CB -1.046 17.967 19.000 0.022 0.000 0.818 116 A HN 0.505 nan 8.150 nan 0.000 0.443 117 A N -0.352 122.423 122.820 -0.074 0.000 1.969 117 A HA 0.220 4.538 4.320 -0.004 0.000 0.218 117 A C 2.439 179.908 177.584 -0.191 0.000 1.169 117 A CA 1.899 53.859 52.037 -0.129 0.000 0.635 117 A CB -0.804 18.084 19.000 -0.187 0.000 0.810 117 A HN 0.964 nan 8.150 nan 0.000 0.445 118 A N -0.315 122.348 122.820 -0.262 0.000 1.897 118 A HA -0.040 4.278 4.320 -0.004 0.000 0.215 118 A C 2.384 179.858 177.584 -0.183 0.000 1.181 118 A CA 2.245 54.111 52.037 -0.286 0.000 0.620 118 A CB -1.174 17.613 19.000 -0.355 0.000 0.821 118 A HN 0.724 nan 8.150 nan 0.000 0.443 119 T N -3.468 111.008 114.554 -0.130 0.000 3.067 119 T HA 0.171 4.519 4.350 -0.004 0.000 0.261 119 T C 1.554 176.209 174.700 -0.076 0.000 1.110 119 T CA 1.162 63.199 62.100 -0.106 0.000 1.113 119 T CB -0.129 68.692 68.868 -0.078 0.000 0.917 119 T HN 0.353 nan 8.240 nan 0.000 0.499 120 G N 1.106 109.868 108.800 -0.064 0.000 2.985 120 G HA2 0.302 4.260 3.960 -0.004 0.000 0.209 120 G HA3 0.302 4.260 3.960 -0.004 0.000 0.209 120 G C 0.501 175.373 174.900 -0.046 0.000 1.165 120 G CA -0.562 44.512 45.100 -0.044 0.000 0.776 120 G HN 0.574 nan 8.290 nan 0.000 0.541 121 I N 1.113 121.649 120.570 -0.056 0.000 2.741 121 I HA -0.037 4.131 4.170 -0.004 0.000 0.288 121 I C 0.222 176.279 176.117 -0.100 0.000 1.192 121 I CA 0.498 61.763 61.300 -0.058 0.000 1.426 121 I CB 0.662 38.628 38.000 -0.057 0.000 1.367 121 I HN 0.115 nan 8.210 nan 0.000 0.563 122 Q N 5.854 125.565 119.800 -0.149 0.000 2.571 122 Q HA 0.502 4.839 4.340 -0.004 0.000 0.222 122 Q C 0.408 176.265 176.000 -0.237 0.000 1.167 122 Q CA -0.265 55.433 55.803 -0.174 0.000 0.966 122 Q CB 1.105 29.738 28.738 -0.176 0.000 1.274 122 Q HN 0.966 nan 8.270 nan 0.000 0.552 123 G N 0.531 109.204 108.800 -0.212 0.000 2.318 123 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.367 123 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.367 123 G C -0.771 173.933 174.900 -0.326 0.000 1.260 123 G CA -1.039 43.901 45.100 -0.267 0.000 1.055 123 G HN 0.349 nan 8.290 nan 0.000 0.484 124 S N -0.140 115.258 115.700 -0.504 0.000 2.601 124 S HA 0.783 5.250 4.470 -0.004 0.000 0.271 124 S C 0.753 175.061 174.600 -0.488 0.000 1.305 124 S CA 0.833 58.533 58.200 -0.834 0.000 1.022 124 S CB 1.111 63.221 63.200 -1.816 0.000 0.940 124 S HN 2.128 nan 8.310 nan 0.000 0.525 125 G N 0.351 108.952 108.800 -0.333 0.000 2.341 125 G HA2 0.497 4.455 3.960 -0.004 0.000 0.299 125 G HA3 0.497 4.455 3.960 -0.004 0.000 0.299 125 G C -2.614 172.312 174.900 0.043 0.000 1.274 125 G CA -0.870 44.307 45.100 0.129 0.000 0.853 125 G HN 0.561 nan 8.290 nan 0.000 0.493 126 W N -0.419 120.898 121.300 0.028 0.000 3.127 126 W HA 0.739 5.396 4.660 -0.004 0.000 0.330 126 W C 0.026 176.289 176.519 -0.428 0.000 1.187 126 W CA -0.444 56.773 57.345 -0.213 0.000 1.198 126 W CB 2.369 31.666 29.460 -0.272 0.000 1.408 126 W HN 0.898 nan 8.180 nan 0.000 0.529 127 A N 1.850 124.463 122.820 -0.345 0.000 2.292 127 A HA 0.755 5.073 4.320 -0.004 0.000 0.319 127 A C -0.607 176.612 177.584 -0.609 0.000 1.206 127 A CA -0.463 51.160 52.037 -0.689 0.000 0.835 127 A CB 1.344 19.632 19.000 -1.187 0.000 1.164 127 A HN 0.433 nan 8.150 nan 0.000 0.505 128 S N 1.661 117.047 115.700 -0.524 0.000 2.547 128 S HA 0.583 5.051 4.470 -0.004 0.000 0.281 128 S C -1.515 173.149 174.600 0.106 0.000 1.118 128 S CA -0.473 57.593 58.200 -0.223 0.000 0.947 128 S CB 0.996 63.752 63.200 -0.740 0.000 1.053 128 S HN 0.927 nan 8.310 nan 0.000 0.482 129 L N 6.453 127.878 121.223 0.337 0.000 2.265 129 L HA 0.764 5.102 4.340 -0.004 0.000 0.289 129 L C -0.555 176.482 176.870 0.277 0.000 1.033 129 L CA -0.269 54.783 54.840 0.352 0.000 0.814 129 L CB 1.153 43.432 42.059 0.366 0.000 1.203 129 L HN 0.577 nan 8.230 nan 0.000 0.423 130 V N 2.063 122.137 119.914 0.267 0.000 3.074 130 V HA 0.588 4.706 4.120 -0.004 0.000 0.314 130 V C -1.062 175.219 176.094 0.311 0.000 1.117 130 V CA -0.927 61.532 62.300 0.266 0.000 1.014 130 V CB 1.895 33.842 31.823 0.207 0.000 1.057 130 V HN 0.900 nan 8.190 nan 0.000 0.438 131 W N 3.192 124.578 121.300 0.144 0.000 2.349 131 W HA 0.498 5.158 4.660 0.000 0.000 0.309 131 W C -1.130 175.424 176.519 0.059 0.000 1.083 131 W CA -0.185 57.236 57.345 0.127 0.000 1.224 131 W CB 1.685 31.247 29.460 0.171 0.000 1.256 131 W HN 0.906 nan 8.180 nan 0.000 0.461 132 D N 7.969 127.961 120.400 -0.680 0.000 2.396 132 D HA 0.247 4.885 4.640 -0.004 0.000 0.225 132 D C -1.810 173.960 176.300 -0.883 0.000 1.121 132 D CA -2.445 51.205 54.000 -0.583 0.000 0.853 132 D CB 1.940 42.470 40.800 -0.450 0.000 1.043 132 D HN 0.079 nan 8.370 nan 0.000 0.500 133 P HA -0.080 nan 4.420 nan 0.000 0.219 133 P C 1.325 178.528 177.300 -0.160 0.000 1.150 133 P CA 0.184 63.162 63.100 -0.204 0.000 0.814 133 P CB 0.311 32.022 31.700 0.019 0.000 0.787 134 L N -0.275 120.842 121.223 -0.176 0.000 2.049 134 L HA 0.146 4.484 4.340 -0.004 0.000 0.203 134 L C 2.117 178.898 176.870 -0.149 0.000 1.074 134 L CA 2.230 56.997 54.840 -0.122 0.000 0.749 134 L CB -1.577 40.422 42.059 -0.100 0.000 0.907 134 L HN -0.058 nan 8.230 nan 0.000 0.439 135 G N -1.689 106.974 108.800 -0.229 0.000 2.880 135 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.209 135 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.209 135 G C 0.526 175.249 174.900 -0.295 0.000 1.157 135 G CA -0.021 44.944 45.100 -0.224 0.000 0.779 135 G HN 0.416 nan 8.290 nan 0.000 0.539 136 K N -0.250 119.877 120.400 -0.454 0.000 3.419 136 K HA -0.214 4.104 4.320 -0.004 0.000 0.272 136 K C 0.269 176.432 176.600 -0.730 0.000 0.973 136 K CA 0.891 56.848 56.287 -0.550 0.000 0.749 136 K CB -1.097 31.405 32.500 0.003 0.000 1.403 136 K HN 0.804 nan 8.250 nan 0.000 0.456 137 R N -0.997 118.755 120.500 -1.247 0.000 2.752 137 R HA 0.618 4.955 4.340 -0.004 0.000 0.271 137 R C -0.908 174.773 176.300 -1.032 0.000 1.026 137 R CA -1.186 54.059 56.100 -1.425 0.000 0.901 137 R CB 1.138 30.712 30.300 -1.210 0.000 1.243 137 R HN 0.043 nan 8.270 nan 0.000 0.463 138 I N 1.471 121.492 120.570 -0.916 0.000 2.321 138 I HA 0.330 4.498 4.170 -0.004 0.000 0.291 138 I C -0.558 175.520 176.117 -0.066 0.000 0.998 138 I CA -0.622 60.633 61.300 -0.075 0.000 1.227 138 I CB 1.545 39.779 38.000 0.390 0.000 1.368 138 I HN 0.609 nan 8.210 nan 0.000 0.466 139 N N 2.881 121.626 118.700 0.075 0.000 2.381 139 N HA 0.566 5.304 4.740 -0.004 0.000 0.294 139 N C -0.881 174.809 175.510 0.301 0.000 1.216 139 N CA -0.781 52.347 53.050 0.131 0.000 0.803 139 N CB 2.143 40.630 38.487 -0.001 0.000 1.372 139 N HN 0.551 nan 8.380 nan 0.000 0.500 140 T N -0.710 114.026 114.554 0.304 0.000 2.824 140 T HA 0.640 4.988 4.350 -0.004 0.000 0.280 140 T C -0.525 174.237 174.700 0.104 0.000 0.995 140 T CA -0.682 61.558 62.100 0.233 0.000 1.009 140 T CB 0.526 69.541 68.868 0.245 0.000 0.955 140 T HN 0.195 nan 8.240 nan 0.000 0.452 141 L N 1.778 123.018 121.223 0.028 0.000 2.333 141 L HA 0.573 4.911 4.340 -0.004 0.000 0.263 141 L C -0.197 176.618 176.870 -0.091 0.000 1.014 141 L CA -1.014 53.843 54.840 0.029 0.000 0.820 141 L CB 2.568 44.739 42.059 0.188 0.000 1.352 141 L HN 0.690 nan 8.230 nan 0.000 0.421 142 Q N 1.880 121.679 119.800 -0.003 0.000 2.401 142 Q HA 0.392 4.730 4.340 -0.004 0.000 0.260 142 Q C -1.482 174.606 176.000 0.148 0.000 1.034 142 Q CA -0.690 55.110 55.803 -0.005 0.000 0.737 142 Q CB 0.847 29.607 28.738 0.035 0.000 1.227 142 Q HN 0.318 nan 8.270 nan 0.000 0.488 143 F N 2.324 122.280 119.950 0.010 0.000 2.418 143 F HA 0.247 4.771 4.527 -0.004 0.000 0.341 143 F C -0.015 175.916 175.800 0.217 0.000 1.120 143 F CA -0.555 57.461 58.000 0.026 0.000 1.232 143 F CB 0.205 39.277 39.000 0.120 0.000 1.175 143 F HN 0.389 nan 8.300 nan 0.000 0.569 144 Y N 1.750 122.209 120.300 0.265 0.000 2.341 144 Y HA 0.296 4.843 4.550 -0.004 0.000 0.337 144 Y C 0.828 176.843 175.900 0.192 0.000 1.014 144 Y CA -1.432 56.751 58.100 0.138 0.000 1.111 144 Y CB 0.430 38.924 38.460 0.057 0.000 1.194 144 Y HN 0.635 nan 8.280 nan 0.000 0.462 145 D N 0.473 121.042 120.400 0.282 0.000 3.996 145 D HA -0.335 4.303 4.640 -0.004 0.000 0.140 145 D C 0.782 177.464 176.300 0.637 0.000 0.829 145 D CA 2.257 56.454 54.000 0.329 0.000 1.111 145 D CB -0.579 40.432 40.800 0.351 0.000 0.516 145 D HN 0.918 nan 8.370 nan 0.000 0.517 146 H N -0.467 118.953 119.070 0.584 0.000 3.091 146 H HA 0.161 4.714 4.556 -0.004 0.000 0.249 146 H C 1.263 176.556 175.328 -0.060 0.000 0.985 146 H CA 0.538 56.718 56.048 0.220 0.000 1.177 146 H CB 0.605 30.278 29.762 -0.147 0.000 1.456 146 H HN 0.221 nan 8.280 nan 0.000 0.467 147 Q N 0.932 120.812 119.800 0.133 0.000 2.159 147 Q HA 0.185 4.523 4.340 -0.004 0.000 0.217 147 Q C -0.742 175.204 176.000 -0.090 0.000 0.818 147 Q CA -0.134 55.642 55.803 -0.046 0.000 1.008 147 Q CB 0.382 29.150 28.738 0.049 0.000 1.148 147 Q HN 0.236 nan 8.270 nan 0.000 0.491 148 N N 1.608 120.275 118.700 -0.054 0.000 2.362 148 N HA 0.260 4.998 4.740 -0.004 0.000 0.299 148 N C -0.409 174.939 175.510 -0.270 0.000 1.170 148 N CA -0.443 52.554 53.050 -0.087 0.000 0.825 148 N CB 0.952 39.494 38.487 0.091 0.000 1.299 148 N HN 0.224 nan 8.380 nan 0.000 0.502 149 N N -0.131 118.374 118.700 -0.324 0.000 2.814 149 N HA -0.171 4.567 4.740 -0.004 0.000 0.247 149 N C -1.429 173.937 175.510 -0.240 0.000 1.089 149 N CA 0.233 53.036 53.050 -0.412 0.000 0.682 149 N CB -0.981 36.937 38.487 -0.948 0.000 0.970 149 N HN 0.580 nan 8.380 nan 0.000 0.554 150 L N -2.565 118.520 121.223 -0.231 0.000 2.506 150 L HA 0.830 5.168 4.340 -0.004 0.000 0.257 150 L C -2.829 173.954 176.870 -0.145 0.000 0.964 150 L CA -1.450 53.279 54.840 -0.186 0.000 0.836 150 L CB 1.559 43.373 42.059 -0.410 0.000 1.384 150 L HN -0.250 nan 8.230 nan 0.000 0.410 151 P HA 0.510 nan 4.420 nan 0.000 0.282 151 P C -0.525 176.730 177.300 -0.075 0.000 1.249 151 P CA -0.263 62.793 63.100 -0.073 0.000 0.806 151 P CB 1.425 33.092 31.700 -0.055 0.000 0.984 152 A N 1.764 124.545 122.820 -0.066 0.000 2.498 152 A HA 0.454 4.771 4.320 -0.004 0.000 0.239 152 A C 1.421 178.982 177.584 -0.037 0.000 1.068 152 A CA 0.667 52.670 52.037 -0.055 0.000 0.766 152 A CB -1.001 17.973 19.000 -0.044 0.000 1.003 152 A HN 0.938 nan 8.150 nan 0.000 0.497 153 G N 1.096 109.881 108.800 -0.024 0.000 2.195 153 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.246 153 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.246 153 G C 0.473 175.385 174.900 0.020 0.000 0.984 153 G CA 0.300 45.401 45.100 0.000 0.000 0.633 153 G HN 1.245 nan 8.290 nan 0.000 0.525 154 S N 1.409 117.115 115.700 0.010 0.000 2.516 154 S HA 0.482 4.950 4.470 -0.004 0.000 0.282 154 S C 0.560 175.219 174.600 0.098 0.000 1.286 154 S CA 0.023 58.254 58.200 0.050 0.000 1.066 154 S CB 0.747 63.980 63.200 0.055 0.000 0.884 154 S HN 0.313 nan 8.310 nan 0.000 0.491 155 I N 6.539 127.210 120.570 0.168 0.000 2.312 155 I HA 0.289 4.456 4.170 -0.004 0.000 0.290 155 I C -2.067 174.176 176.117 0.210 0.000 1.008 155 I CA -3.144 58.271 61.300 0.191 0.000 1.226 155 I CB 0.708 38.865 38.000 0.262 0.000 1.371 155 I HN 0.302 nan 8.210 nan 0.000 0.468 156 P HA 0.197 nan 4.420 nan 0.000 0.271 156 P C 0.210 177.608 177.300 0.163 0.000 1.220 156 P CA -0.047 63.144 63.100 0.152 0.000 0.768 156 P CB 1.688 33.437 31.700 0.083 0.000 0.848 157 L N 2.264 123.607 121.223 0.200 0.000 2.515 157 L HA 0.309 4.647 4.340 -0.004 0.000 0.202 157 L C 0.692 177.666 176.870 0.173 0.000 1.056 157 L CA 0.324 55.290 54.840 0.211 0.000 0.847 157 L CB 0.061 42.292 42.059 0.286 0.000 1.131 157 L HN 0.265 nan 8.230 nan 0.000 0.484 158 L N 0.371 121.709 121.223 0.190 0.000 2.470 158 L HA 0.462 4.800 4.340 -0.004 0.000 0.268 158 L C -1.470 175.565 176.870 0.275 0.000 0.964 158 L CA -0.023 54.926 54.840 0.181 0.000 0.839 158 L CB 1.949 44.070 42.059 0.104 0.000 1.276 158 L HN 0.037 nan 8.230 nan 0.000 0.403 159 Q N 4.065 124.055 119.800 0.317 0.000 2.372 159 Q HA 0.636 4.973 4.340 -0.004 0.000 0.273 159 Q C -1.788 174.441 176.000 0.382 0.000 1.078 159 Q CA -0.994 54.997 55.803 0.313 0.000 0.806 159 Q CB 3.280 32.101 28.738 0.139 0.000 1.332 159 Q HN 0.589 nan 8.270 nan 0.000 0.435 160 L N 2.016 123.288 121.223 0.083 0.000 2.343 160 L HA 0.391 4.728 4.340 -0.004 0.000 0.278 160 L C -1.135 175.367 176.870 -0.613 0.000 0.996 160 L CA -0.400 54.160 54.840 -0.466 0.000 0.831 160 L CB 1.533 43.009 42.059 -0.972 0.000 1.232 160 L HN 0.476 nan 8.230 nan 0.000 0.413 161 D N 5.169 124.854 120.400 -1.191 0.000 2.358 161 D HA 0.144 4.782 4.640 -0.004 0.000 0.258 161 D C 0.394 176.265 176.300 -0.715 0.000 1.223 161 D CA 0.050 53.024 54.000 -1.710 0.000 0.886 161 D CB 0.850 40.517 40.800 -1.888 0.000 1.120 161 D HN 0.477 nan 8.370 nan 0.000 0.482 162 M N 2.899 122.138 119.600 -0.602 0.000 2.404 162 M HA 0.126 4.604 4.480 -0.004 0.000 0.271 162 M C -0.522 175.754 176.300 -0.039 0.000 1.128 162 M CA -0.485 54.717 55.300 -0.164 0.000 0.982 162 M CB -0.630 31.860 32.600 -0.183 0.000 1.445 162 M HN 0.327 nan 8.290 nan 0.000 0.495 163 W N 1.753 122.729 121.300 -0.541 0.000 2.158 163 W HA 0.089 4.746 4.660 -0.004 0.000 0.339 163 W C 1.517 177.654 176.519 -0.637 0.000 1.294 163 W CA 0.063 57.053 57.345 -0.592 0.000 1.231 163 W CB 0.342 29.239 29.460 -0.938 0.000 1.143 163 W HN 0.302 nan 8.180 nan 0.000 0.571 164 E N 0.418 120.362 120.200 -0.427 0.000 2.160 164 E HA -0.290 4.058 4.350 -0.004 0.000 0.195 164 E C 1.943 178.112 176.600 -0.720 0.000 0.991 164 E CA 1.691 57.633 56.400 -0.763 0.000 0.810 164 E CB -0.265 29.142 29.700 -0.488 0.000 0.742 164 E HN 0.641 nan 8.360 nan 0.000 0.466 165 H N -0.773 118.094 119.070 -0.338 0.000 2.518 165 H HA 0.123 4.677 4.556 -0.004 0.000 0.289 165 H C 1.793 176.878 175.328 -0.405 0.000 1.051 165 H CA 0.750 56.604 56.048 -0.323 0.000 1.280 165 H CB 0.010 29.531 29.762 -0.403 0.000 1.380 165 H HN 0.120 nan 8.280 nan 0.000 0.566 166 A N 0.965 123.559 122.820 -0.376 0.000 2.119 166 A HA 0.042 4.360 4.320 -0.004 0.000 0.216 166 A C 1.537 179.011 177.584 -0.184 0.000 1.152 166 A CA 0.896 52.792 52.037 -0.234 0.000 0.708 166 A CB -0.545 18.361 19.000 -0.157 0.000 0.805 166 A HN 0.642 nan 8.150 nan 0.000 0.460 167 F N -6.727 113.024 119.950 -0.331 0.000 2.964 167 F HA 0.352 4.876 4.527 -0.004 0.000 0.371 167 F C 1.326 177.108 175.800 -0.031 0.000 1.026 167 F CA -0.687 57.118 58.000 -0.325 0.000 1.106 167 F CB -0.157 38.275 39.000 -0.947 0.000 1.135 167 F HN -0.031 nan 8.300 nan 0.000 0.557 168 Y N 1.964 121.945 120.300 -0.533 0.000 2.151 168 Y HA -0.172 4.376 4.550 -0.004 0.000 0.284 168 Y C 2.183 178.055 175.900 -0.047 0.000 1.166 168 Y CA 2.450 60.398 58.100 -0.252 0.000 1.163 168 Y CB -0.273 37.978 38.460 -0.347 0.000 0.974 168 Y HN 0.160 nan 8.280 nan 0.000 0.511 169 L N -0.455 120.820 121.223 0.086 0.000 2.131 169 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 169 L C 2.443 179.301 176.870 -0.020 0.000 1.092 169 L CA 1.867 56.740 54.840 0.056 0.000 0.759 169 L CB -0.369 41.729 42.059 0.066 0.000 0.903 169 L HN 0.354 nan 8.230 nan 0.000 0.435 170 Q N -1.404 118.366 119.800 -0.051 0.000 2.387 170 Q HA -0.062 4.275 4.340 -0.004 0.000 0.212 170 Q C 1.500 177.289 176.000 -0.353 0.000 0.925 170 Q CA 0.537 56.205 55.803 -0.225 0.000 0.901 170 Q CB 0.297 28.848 28.738 -0.312 0.000 1.020 170 Q HN 0.440 nan 8.270 nan 0.000 0.545 171 Y N 0.276 120.605 120.300 0.050 0.000 2.458 171 Y HA 0.233 4.780 4.550 -0.004 0.000 0.256 171 Y C 0.487 176.344 175.900 -0.073 0.000 1.159 171 Y CA -0.182 57.945 58.100 0.045 0.000 1.261 171 Y CB 0.656 39.197 38.460 0.135 0.000 1.119 171 Y HN -0.002 nan 8.280 nan 0.000 0.524 172 K N 0.362 120.647 120.400 -0.192 0.000 1.844 172 K HA -0.323 3.995 4.320 -0.004 0.000 0.160 172 K C 0.994 177.225 176.600 -0.615 0.000 1.448 172 K CA 1.867 57.712 56.287 -0.736 0.000 0.446 172 K CB -1.452 30.828 32.500 -0.367 0.000 0.635 172 K HN 0.428 nan 8.250 nan 0.000 0.848 173 N N 0.965 119.496 118.700 -0.282 0.000 2.467 173 N HA -0.025 4.713 4.740 -0.004 0.000 0.184 173 N C 0.009 175.571 175.510 0.087 0.000 1.106 173 N CA 0.846 53.934 53.050 0.064 0.000 0.892 173 N CB 0.130 38.679 38.487 0.102 0.000 0.969 173 N HN 0.166 nan 8.380 nan 0.000 0.454 174 V N 2.290 122.233 119.914 0.048 0.000 2.157 174 V HA 0.083 4.201 4.120 -0.004 0.000 0.241 174 V C 1.421 177.465 176.094 -0.083 0.000 1.349 174 V CA -0.162 62.150 62.300 0.020 0.000 1.319 174 V CB -0.360 31.501 31.823 0.065 0.000 1.421 174 V HN 0.164 nan 8.190 nan 0.000 0.501 175 K N 2.934 123.213 120.400 -0.202 0.000 2.103 175 K HA -0.139 4.178 4.320 -0.004 0.000 0.207 175 K C 2.274 178.708 176.600 -0.276 0.000 1.048 175 K CA 1.472 57.491 56.287 -0.446 0.000 0.930 175 K CB -0.202 32.069 32.500 -0.380 0.000 0.716 175 K HN 0.747 nan 8.250 nan 0.000 0.444 176 G N 1.694 110.405 108.800 -0.149 0.000 2.442 176 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.219 176 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.219 176 G C 0.992 175.837 174.900 -0.092 0.000 1.141 176 G CA 1.091 46.136 45.100 -0.091 0.000 0.763 176 G HN 0.207 nan 8.290 nan 0.000 0.554 177 D N -0.833 119.506 120.400 -0.100 0.000 2.144 177 D HA -0.091 4.547 4.640 -0.004 0.000 0.200 177 D C 1.911 177.965 176.300 -0.409 0.000 0.978 177 D CA 0.620 54.559 54.000 -0.102 0.000 0.833 177 D CB -0.302 40.546 40.800 0.081 0.000 0.961 177 D HN 0.376 nan 8.370 nan 0.000 0.470 178 Y N 1.738 121.532 120.300 -0.844 0.000 2.114 178 Y HA -0.204 4.345 4.550 -0.003 0.000 0.284 178 Y C 2.106 177.771 175.900 -0.391 0.000 1.143 178 Y CA 1.056 58.542 58.100 -1.023 0.000 1.135 178 Y CB -0.595 37.383 38.460 -0.803 0.000 0.980 178 Y HN -0.187 nan 8.280 nan 0.000 0.499 179 V N 1.432 121.049 119.914 -0.495 0.000 2.407 179 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 179 V C 2.495 178.555 176.094 -0.057 0.000 1.055 179 V CA 2.307 64.363 62.300 -0.408 0.000 1.049 179 V CB -0.825 30.868 31.823 -0.216 0.000 0.662 179 V HN 0.392 nan 8.190 nan 0.000 0.455 180 K N 0.256 120.683 120.400 0.045 0.000 2.026 180 K HA -0.180 4.138 4.320 -0.004 0.000 0.208 180 K C 2.297 179.021 176.600 0.207 0.000 1.048 180 K CA 1.948 58.363 56.287 0.212 0.000 0.929 180 K CB -0.205 32.372 32.500 0.129 0.000 0.713 180 K HN 0.446 nan 8.250 nan 0.000 0.439 181 S N 0.120 115.897 115.700 0.128 0.000 2.402 181 S HA -0.134 4.333 4.470 -0.004 0.000 0.229 181 S C 1.194 175.873 174.600 0.131 0.000 1.021 181 S CA 1.022 59.366 58.200 0.240 0.000 0.974 181 S CB -0.347 63.101 63.200 0.414 0.000 0.800 181 S HN 0.557 nan 8.310 nan 0.000 0.484 182 W N 1.350 122.540 121.300 -0.183 0.000 2.363 182 W HA -0.112 4.546 4.660 -0.002 0.000 0.296 182 W C 1.313 177.661 176.519 -0.285 0.000 1.212 182 W CA 0.903 58.071 57.345 -0.296 0.000 1.260 182 W CB -0.588 28.529 29.460 -0.572 0.000 1.131 182 W HN 0.324 nan 8.180 nan 0.000 0.530 183 W N 0.687 121.869 121.300 -0.197 0.000 2.364 183 W HA -0.197 4.460 4.660 -0.005 0.000 0.281 183 W C 1.945 178.215 176.519 -0.416 0.000 1.219 183 W CA 1.474 58.600 57.345 -0.365 0.000 1.220 183 W CB -0.833 28.584 29.460 -0.070 0.000 1.127 183 W HN -0.066 nan 8.180 nan 0.000 0.556 184 N N -0.389 118.166 118.700 -0.242 0.000 2.396 184 N HA -0.115 4.622 4.740 -0.004 0.000 0.180 184 N C 1.346 176.543 175.510 -0.521 0.000 1.028 184 N CA 1.522 54.304 53.050 -0.446 0.000 0.893 184 N CB -0.149 37.782 38.487 -0.927 0.000 0.967 184 N HN 0.067 nan 8.380 nan 0.000 0.440 185 V N -2.751 116.821 119.914 -0.571 0.000 3.319 185 V HA 0.309 4.426 4.120 -0.004 0.000 0.317 185 V C 0.334 176.084 176.094 -0.573 0.000 1.411 185 V CA -0.438 61.574 62.300 -0.481 0.000 1.112 185 V CB -0.371 31.242 31.823 -0.350 0.000 1.031 185 V HN -0.183 nan 8.190 nan 0.000 0.448 186 V N 2.650 122.112 119.914 -0.753 0.000 2.529 186 V HA 0.076 4.193 4.120 -0.004 0.000 0.292 186 V C 0.749 176.404 176.094 -0.732 0.000 1.028 186 V CA 0.372 62.104 62.300 -0.946 0.000 1.074 186 V CB 0.409 31.460 31.823 -1.286 0.000 0.958 186 V HN 0.734 nan 8.190 nan 0.000 0.481 187 N N 3.862 122.230 118.700 -0.554 0.000 2.602 187 N HA 0.116 4.854 4.740 -0.004 0.000 0.238 187 N C 0.544 175.885 175.510 -0.281 0.000 1.084 187 N CA -0.481 52.389 53.050 -0.300 0.000 0.952 187 N CB 0.264 38.666 38.487 -0.141 0.000 1.244 187 N HN 0.752 nan 8.380 nan 0.000 0.512 188 W N 1.720 122.982 121.300 -0.064 0.000 2.468 188 W HA -0.084 4.574 4.660 -0.004 0.000 0.262 188 W C 1.479 177.989 176.519 -0.016 0.000 1.241 188 W CA -0.183 57.136 57.345 -0.044 0.000 1.232 188 W CB 0.257 29.670 29.460 -0.077 0.000 1.124 188 W HN 0.533 nan 8.180 nan 0.000 0.597 189 D N -0.191 120.302 120.400 0.155 0.000 2.149 189 D HA -0.182 4.456 4.640 -0.004 0.000 0.201 189 D C 1.491 177.847 176.300 0.093 0.000 0.972 189 D CA 1.698 55.764 54.000 0.110 0.000 0.835 189 D CB -0.545 40.297 40.800 0.069 0.000 0.966 189 D HN 0.243 nan 8.370 nan 0.000 0.476 190 D N 0.091 120.529 120.400 0.062 0.000 2.117 190 D HA -0.112 4.525 4.640 -0.004 0.000 0.198 190 D C 2.030 178.383 176.300 0.087 0.000 0.982 190 D CA 0.713 54.748 54.000 0.059 0.000 0.828 190 D CB 0.225 41.044 40.800 0.033 0.000 0.967 190 D HN -0.097 nan 8.370 nan 0.000 0.464 191 V N 0.816 120.788 119.914 0.096 0.000 2.343 191 V HA -0.196 3.922 4.120 -0.004 0.000 0.247 191 V C 2.570 178.801 176.094 0.228 0.000 1.051 191 V CA 1.719 64.117 62.300 0.163 0.000 1.036 191 V CB -0.966 30.978 31.823 0.202 0.000 0.654 191 V HN 0.351 nan 8.190 nan 0.000 0.451 192 A N -0.129 122.827 122.820 0.227 0.000 1.930 192 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 192 A C 2.153 179.854 177.584 0.194 0.000 1.175 192 A CA 1.933 54.108 52.037 0.229 0.000 0.627 192 A CB -0.505 18.601 19.000 0.177 0.000 0.815 192 A HN 0.457 nan 8.150 nan 0.000 0.443 193 L N -0.138 121.164 121.223 0.132 0.000 2.056 193 L HA -0.088 4.250 4.340 -0.004 0.000 0.207 193 L C 2.384 179.297 176.870 0.073 0.000 1.078 193 L CA 1.863 56.752 54.840 0.082 0.000 0.749 193 L CB -0.542 41.555 42.059 0.063 0.000 0.901 193 L HN 0.339 nan 8.230 nan 0.000 0.433 194 R N -1.660 118.905 120.500 0.108 0.000 2.092 194 R HA -0.165 4.172 4.340 -0.004 0.000 0.231 194 R C 2.206 178.566 176.300 0.099 0.000 1.119 194 R CA 1.599 57.759 56.100 0.099 0.000 0.970 194 R CB -0.606 29.771 30.300 0.128 0.000 0.864 194 R HN 0.370 nan 8.270 nan 0.000 0.440 195 F N 1.480 121.428 119.950 -0.005 0.000 2.146 195 F HA -0.139 4.383 4.527 -0.008 0.000 0.298 195 F C 2.124 177.811 175.800 -0.188 0.000 1.096 195 F CA 1.346 59.297 58.000 -0.081 0.000 1.275 195 F CB -0.310 38.695 39.000 0.009 0.000 1.008 195 F HN -0.159 nan 8.300 nan 0.000 0.480 196 S N 0.238 115.817 115.700 -0.202 0.000 2.356 196 S HA -0.202 4.266 4.470 -0.004 0.000 0.223 196 S C 1.836 176.259 174.600 -0.294 0.000 1.032 196 S CA 1.658 59.681 58.200 -0.295 0.000 1.005 196 S CB -0.436 62.704 63.200 -0.099 0.000 0.867 196 S HN 0.522 nan 8.310 nan 0.000 0.449 197 E N 0.966 121.059 120.200 -0.179 0.000 2.208 197 E HA 0.024 4.371 4.350 -0.004 0.000 0.193 197 E C 2.215 178.706 176.600 -0.181 0.000 0.988 197 E CA 0.761 57.077 56.400 -0.139 0.000 0.828 197 E CB -0.151 29.513 29.700 -0.060 0.000 0.763 197 E HN 0.506 nan 8.360 nan 0.000 0.478 198 A N 1.561 124.222 122.820 -0.266 0.000 1.898 198 A HA -0.109 4.209 4.320 -0.004 0.000 0.214 198 A C 2.097 179.327 177.584 -0.590 0.000 1.183 198 A CA 0.918 52.772 52.037 -0.305 0.000 0.622 198 A CB -0.310 18.544 19.000 -0.243 0.000 0.824 198 A HN 0.040 nan 8.150 nan 0.000 0.444 199 R N 0.440 120.365 120.500 -0.959 0.000 2.127 199 R HA -0.106 4.232 4.340 -0.004 0.000 0.238 199 R C 0.743 176.803 176.300 -0.402 0.000 1.134 199 R CA 1.574 57.062 56.100 -1.021 0.000 0.975 199 R CB -0.490 29.107 30.300 -1.171 0.000 0.865 199 R HN 0.428 nan 8.270 nan 0.000 0.447 200 V N 0.062 119.803 119.914 -0.288 0.000 1.935 200 V HA 0.391 4.509 4.120 -0.004 0.000 0.262 200 V C 0.628 176.688 176.094 -0.056 0.000 1.726 200 V CA -0.446 61.773 62.300 -0.135 0.000 1.656 200 V CB -1.253 30.502 31.823 -0.114 0.000 1.532 200 V HN 0.434 nan 8.190 nan 0.000 0.509 201 A N 0.000 122.822 122.820 0.003 0.000 2.254 201 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 201 A CA 0.000 52.091 52.037 0.090 0.000 0.836 201 A CB 0.000 19.055 19.000 0.092 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486