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 1avm_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 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 V N -0.425 119.379 119.914 -0.182 0.000 2.453 2 V HA 0.149 4.266 4.120 -0.005 0.000 0.247 2 V C 0.367 176.195 176.094 -0.443 0.000 1.048 2 V CA 1.714 63.790 62.300 -0.373 0.000 1.049 2 V CB -0.454 31.020 31.823 -0.581 0.000 0.672 2 V HN 0.509 nan 8.190 nan 0.000 0.457 3 Y N 0.981 121.284 120.300 0.006 0.000 2.377 3 Y HA 0.649 5.196 4.550 -0.005 0.000 0.339 3 Y C 0.389 176.239 175.900 -0.083 0.000 1.011 3 Y CA -0.648 57.443 58.100 -0.014 0.000 1.093 3 Y CB 1.658 40.053 38.460 -0.109 0.000 1.201 3 Y HN 0.170 nan 8.280 nan 0.000 0.455 4 T N 0.442 115.063 114.554 0.112 0.000 2.906 4 T HA 0.516 4.863 4.350 -0.005 0.000 0.295 4 T C -1.024 173.673 174.700 -0.004 0.000 1.061 4 T CA -0.960 61.154 62.100 0.023 0.000 1.000 4 T CB 1.454 70.350 68.868 0.047 0.000 1.103 4 T HN 0.651 nan 8.240 nan 0.000 0.486 5 L N 3.871 125.042 121.223 -0.086 0.000 2.369 5 L HA 0.360 4.697 4.340 -0.005 0.000 0.279 5 L C -1.716 175.152 176.870 -0.004 0.000 1.108 5 L CA -1.770 52.971 54.840 -0.166 0.000 0.852 5 L CB 0.823 42.738 42.059 -0.241 0.000 1.169 5 L HN 0.627 nan 8.230 nan 0.000 0.452 6 P HA 0.123 nan 4.420 nan 0.000 0.275 6 P C -0.974 176.454 177.300 0.214 0.000 1.228 6 P CA -0.447 62.758 63.100 0.175 0.000 0.786 6 P CB 0.887 32.748 31.700 0.269 0.000 0.927 7 E N 2.513 122.763 120.200 0.083 0.000 2.349 7 E HA 0.266 4.613 4.350 -0.005 0.000 0.262 7 E C -0.444 176.003 176.600 -0.256 0.000 1.088 7 E CA -0.863 55.507 56.400 -0.051 0.000 0.899 7 E CB 0.507 30.149 29.700 -0.097 0.000 1.044 7 E HN 0.335 nan 8.360 nan 0.000 0.420 8 L N 2.597 123.432 121.223 -0.646 0.000 2.426 8 L HA 0.130 4.467 4.340 -0.005 0.000 0.271 8 L C -1.273 175.181 176.870 -0.693 0.000 1.169 8 L CA -1.551 52.779 54.840 -0.851 0.000 0.836 8 L CB 0.672 42.031 42.059 -1.166 0.000 1.112 8 L HN 0.634 nan 8.230 nan 0.000 0.465 9 P HA -0.001 nan 4.420 nan 0.000 0.249 9 P C -1.141 175.934 177.300 -0.374 0.000 1.241 9 P CA 0.619 63.445 63.100 -0.455 0.000 0.781 9 P CB 0.006 31.549 31.700 -0.263 0.000 1.088 10 Y N -3.254 116.943 120.300 -0.172 0.000 2.725 10 Y HA 0.568 5.115 4.550 -0.006 0.000 0.333 10 Y C -0.554 175.200 175.900 -0.245 0.000 1.242 10 Y CA -2.354 55.653 58.100 -0.154 0.000 1.059 10 Y CB -0.331 38.070 38.460 -0.098 0.000 1.306 10 Y HN -0.340 nan 8.280 nan 0.000 0.454 11 D N -0.233 120.209 120.400 0.069 0.000 2.382 11 D HA 0.085 4.722 4.640 -0.005 0.000 0.240 11 D C 0.368 176.678 176.300 0.017 0.000 1.146 11 D CA 0.210 54.190 54.000 -0.034 0.000 0.897 11 D CB 0.522 41.344 40.800 0.038 0.000 1.197 11 D HN 0.528 nan 8.370 nan 0.000 0.432 12 Y N 0.368 120.699 120.300 0.053 0.000 2.207 12 Y HA -0.159 4.388 4.550 -0.004 0.000 0.287 12 Y C 2.376 178.329 175.900 0.089 0.000 1.156 12 Y CA 1.426 59.562 58.100 0.059 0.000 1.182 12 Y CB -0.306 38.166 38.460 0.020 0.000 0.979 12 Y HN 0.376 nan 8.280 nan 0.000 0.521 13 S N -1.123 114.703 115.700 0.210 0.000 2.597 13 S HA 0.380 4.847 4.470 -0.005 0.000 0.224 13 S C 1.722 176.371 174.600 0.082 0.000 0.955 13 S CA 0.041 58.323 58.200 0.136 0.000 0.933 13 S CB -0.033 63.231 63.200 0.105 0.000 0.788 13 S HN 0.275 nan 8.310 nan 0.000 0.488 14 A N 1.646 124.505 122.820 0.064 0.000 2.121 14 A HA 0.297 4.614 4.320 -0.005 0.000 0.218 14 A C 1.794 179.348 177.584 -0.049 0.000 1.154 14 A CA 0.700 52.736 52.037 -0.001 0.000 0.679 14 A CB -0.540 18.453 19.000 -0.012 0.000 0.795 14 A HN 0.612 nan 8.150 nan 0.000 0.458 15 L N -0.180 121.024 121.223 -0.032 0.000 2.628 15 L HA 0.139 4.476 4.340 -0.005 0.000 0.229 15 L C 0.140 177.101 176.870 0.151 0.000 1.137 15 L CA -0.252 54.606 54.840 0.030 0.000 0.909 15 L CB -0.190 41.872 42.059 0.004 0.000 1.137 15 L HN 0.364 nan 8.230 nan 0.000 0.470 16 E N 1.925 122.169 120.200 0.073 0.000 2.390 16 E HA 0.053 4.401 4.350 -0.005 0.000 0.261 16 E C -1.375 175.134 176.600 -0.152 0.000 1.076 16 E CA -1.382 55.018 56.400 -0.001 0.000 0.905 16 E CB 0.722 30.423 29.700 0.002 0.000 0.984 16 E HN -0.015 nan 8.360 nan 0.000 0.427 17 P HA -0.063 nan 4.420 nan 0.000 0.249 17 P C 0.279 177.455 177.300 -0.206 0.000 1.229 17 P CA 0.697 63.626 63.100 -0.284 0.000 0.788 17 P CB 0.165 31.683 31.700 -0.303 0.000 1.072 18 Y N 1.059 121.451 120.300 0.154 0.000 2.145 18 Y HA 0.004 4.552 4.550 -0.004 0.000 0.286 18 Y C 1.708 177.825 175.900 0.363 0.000 1.145 18 Y CA 0.806 59.054 58.100 0.246 0.000 1.148 18 Y CB -0.566 37.992 38.460 0.163 0.000 0.981 18 Y HN -0.126 nan 8.280 nan 0.000 0.507 19 I N 0.302 121.120 120.570 0.413 0.000 2.478 19 I HA 0.198 4.365 4.170 -0.005 0.000 0.287 19 I C -0.320 175.958 176.117 0.268 0.000 1.042 19 I CA -1.064 60.488 61.300 0.420 0.000 1.067 19 I CB 1.700 39.995 38.000 0.491 0.000 1.233 19 I HN -0.075 nan 8.210 nan 0.000 0.431 20 S N 3.551 119.376 115.700 0.210 0.000 2.572 20 S HA 0.151 4.619 4.470 -0.005 0.000 0.279 20 S C 1.341 176.047 174.600 0.177 0.000 1.341 20 S CA 0.032 58.316 58.200 0.140 0.000 1.043 20 S CB 1.494 64.742 63.200 0.080 0.000 0.887 20 S HN 0.864 nan 8.310 nan 0.000 0.516 21 G N 0.767 109.653 108.800 0.143 0.000 2.448 21 G HA2 -0.189 3.769 3.960 -0.005 0.000 0.219 21 G HA3 -0.189 3.769 3.960 -0.005 0.000 0.219 21 G C 1.162 176.145 174.900 0.138 0.000 1.127 21 G CA 0.764 45.965 45.100 0.169 0.000 0.766 21 G HN 0.912 nan 8.290 nan 0.000 0.552 22 E N 0.116 120.376 120.200 0.099 0.000 2.051 22 E HA -0.104 4.243 4.350 -0.005 0.000 0.192 22 E C 2.420 179.094 176.600 0.124 0.000 0.991 22 E CA 0.736 57.179 56.400 0.072 0.000 0.799 22 E CB -0.182 29.550 29.700 0.054 0.000 0.748 22 E HN 0.509 nan 8.360 nan 0.000 0.449 23 I N 0.552 121.230 120.570 0.180 0.000 2.202 23 I HA -0.271 3.897 4.170 -0.005 0.000 0.242 23 I C 2.502 178.846 176.117 0.377 0.000 1.091 23 I CA 0.680 62.133 61.300 0.256 0.000 1.368 23 I CB -0.249 37.916 38.000 0.276 0.000 1.058 23 I HN 0.262 nan 8.210 nan 0.000 0.410 24 M N 0.238 120.069 119.600 0.385 0.000 2.108 24 M HA -0.215 4.262 4.480 -0.005 0.000 0.261 24 M C 2.117 178.655 176.300 0.397 0.000 1.066 24 M CA 1.790 57.357 55.300 0.445 0.000 1.107 24 M CB -1.207 31.641 32.600 0.413 0.000 1.356 24 M HN 0.281 nan 8.290 nan 0.000 0.406 25 E N 0.125 120.443 120.200 0.197 0.000 2.028 25 E HA -0.130 4.217 4.350 -0.005 0.000 0.191 25 E C 2.238 178.889 176.600 0.085 0.000 0.988 25 E CA 0.978 57.321 56.400 -0.095 0.000 0.799 25 E CB -0.167 29.324 29.700 -0.349 0.000 0.755 25 E HN 0.424 nan 8.360 nan 0.000 0.447 26 L N 0.158 121.464 121.223 0.138 0.000 2.017 26 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 26 L C 2.631 179.702 176.870 0.335 0.000 1.073 26 L CA 1.401 56.335 54.840 0.158 0.000 0.745 26 L CB -0.557 41.597 42.059 0.158 0.000 0.894 26 L HN 0.295 nan 8.230 nan 0.000 0.432 27 H N -1.524 117.770 119.070 0.374 0.000 2.319 27 H HA -0.236 4.317 4.556 -0.005 0.000 0.299 27 H C 2.437 178.098 175.328 0.555 0.000 1.092 27 H CA 1.723 58.086 56.048 0.524 0.000 1.302 27 H CB 0.243 30.425 29.762 0.700 0.000 1.373 27 H HN 0.346 nan 8.280 nan 0.000 0.497 28 H N 0.092 119.402 119.070 0.400 0.000 2.329 28 H HA -0.081 4.472 4.556 -0.005 0.000 0.306 28 H C 1.360 176.797 175.328 0.180 0.000 1.062 28 H CA 1.428 57.608 56.048 0.219 0.000 1.364 28 H CB 0.190 29.832 29.762 -0.201 0.000 1.409 28 H HN 0.432 nan 8.280 nan 0.000 0.519 29 D N 0.279 120.810 120.400 0.219 0.000 2.178 29 D HA -0.085 4.552 4.640 -0.005 0.000 0.202 29 D C 2.038 178.317 176.300 -0.036 0.000 0.974 29 D CA 0.881 54.926 54.000 0.075 0.000 0.841 29 D CB 0.285 41.131 40.800 0.077 0.000 0.953 29 D HN 0.291 nan 8.370 nan 0.000 0.478 30 K N -0.417 119.957 120.400 -0.043 0.000 2.216 30 K HA 0.099 4.417 4.320 -0.005 0.000 0.207 30 K C 2.138 178.587 176.600 -0.250 0.000 1.041 30 K CA 0.514 56.694 56.287 -0.179 0.000 0.966 30 K CB -0.826 31.508 32.500 -0.277 0.000 0.955 30 K HN 0.240 nan 8.250 nan 0.000 0.468 31 H N 0.130 119.141 119.070 -0.099 0.000 2.299 31 H HA -0.043 4.510 4.556 -0.005 0.000 0.302 31 H C 2.226 177.359 175.328 -0.325 0.000 1.078 31 H CA 2.008 57.904 56.048 -0.255 0.000 1.323 31 H CB -0.163 29.458 29.762 -0.234 0.000 1.381 31 H HN 0.387 nan 8.280 nan 0.000 0.498 32 H N 0.602 119.620 119.070 -0.086 0.000 2.353 32 H HA -0.125 4.428 4.556 -0.005 0.000 0.300 32 H C 2.303 177.562 175.328 -0.115 0.000 1.090 32 H CA 1.064 57.076 56.048 -0.060 0.000 1.327 32 H CB 0.235 30.075 29.762 0.129 0.000 1.383 32 H HN 0.175 nan 8.280 nan 0.000 0.508 33 K N 0.355 120.684 120.400 -0.118 0.000 2.103 33 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 33 K C 2.255 178.752 176.600 -0.171 0.000 1.048 33 K CA 1.045 57.218 56.287 -0.190 0.000 0.930 33 K CB -0.141 32.258 32.500 -0.169 0.000 0.716 33 K HN 0.317 nan 8.250 nan 0.000 0.444 34 A N 0.151 122.828 122.820 -0.238 0.000 1.933 34 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 34 A C 1.735 179.193 177.584 -0.210 0.000 1.175 34 A CA 1.237 53.118 52.037 -0.260 0.000 0.628 34 A CB -0.682 18.099 19.000 -0.364 0.000 0.814 34 A HN 0.402 nan 8.150 nan 0.000 0.444 35 Y N -0.435 119.842 120.300 -0.038 0.000 2.314 35 Y HA -0.072 4.475 4.550 -0.005 0.000 0.293 35 Y C 2.540 178.368 175.900 -0.120 0.000 1.129 35 Y CA 0.700 58.758 58.100 -0.071 0.000 1.201 35 Y CB -0.854 37.536 38.460 -0.116 0.000 0.999 35 Y HN 0.087 nan 8.280 nan 0.000 0.541 36 V N 0.159 120.040 119.914 -0.055 0.000 2.295 36 V HA -0.264 3.854 4.120 -0.005 0.000 0.246 36 V C 1.923 177.974 176.094 -0.071 0.000 1.049 36 V CA 2.135 64.301 62.300 -0.223 0.000 1.024 36 V CB -0.530 31.107 31.823 -0.310 0.000 0.648 36 V HN 0.308 nan 8.190 nan 0.000 0.447 37 D N 0.693 121.064 120.400 -0.049 0.000 2.117 37 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 37 D C 2.196 178.519 176.300 0.037 0.000 0.987 37 D CA 1.714 55.709 54.000 -0.009 0.000 0.829 37 D CB -0.582 40.202 40.800 -0.027 0.000 0.961 37 D HN 0.483 nan 8.370 nan 0.000 0.460 38 G N 0.697 109.531 108.800 0.057 0.000 2.408 38 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.217 38 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.217 38 G C 1.707 176.680 174.900 0.122 0.000 1.150 38 G CA 1.097 46.265 45.100 0.113 0.000 0.776 38 G HN 0.392 nan 8.290 nan 0.000 0.542 39 A N 1.201 124.076 122.820 0.091 0.000 1.898 39 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 39 A C 2.287 180.012 177.584 0.235 0.000 1.181 39 A CA 1.681 53.774 52.037 0.093 0.000 0.620 39 A CB -0.394 18.511 19.000 -0.158 0.000 0.819 39 A HN 0.322 nan 8.150 nan 0.000 0.442 40 N N -0.150 118.689 118.700 0.232 0.000 2.120 40 N HA -0.106 4.631 4.740 -0.005 0.000 0.188 40 N C 1.721 177.301 175.510 0.116 0.000 1.024 40 N CA 1.924 55.087 53.050 0.188 0.000 0.852 40 N CB -0.734 37.819 38.487 0.110 0.000 1.003 40 N HN 0.466 nan 8.380 nan 0.000 0.424 41 T N 1.160 115.771 114.554 0.096 0.000 2.788 41 T HA -0.039 4.309 4.350 -0.005 0.000 0.268 41 T C 1.976 176.728 174.700 0.086 0.000 1.044 41 T CA 1.248 63.393 62.100 0.075 0.000 1.139 41 T CB -0.259 68.649 68.868 0.066 0.000 0.867 41 T HN 0.330 nan 8.240 nan 0.000 0.454 42 A N 1.230 124.117 122.820 0.111 0.000 1.902 42 A HA 0.010 4.327 4.320 -0.005 0.000 0.217 42 A C 2.300 179.950 177.584 0.110 0.000 1.181 42 A CA 1.171 53.276 52.037 0.114 0.000 0.623 42 A CB -0.816 18.263 19.000 0.133 0.000 0.818 42 A HN 0.468 nan 8.150 nan 0.000 0.443 43 L N -0.614 120.684 121.223 0.125 0.000 2.056 43 L HA -0.186 4.151 4.340 -0.005 0.000 0.207 43 L C 2.105 179.017 176.870 0.070 0.000 1.078 43 L CA 1.458 56.361 54.840 0.105 0.000 0.749 43 L CB -0.687 41.437 42.059 0.109 0.000 0.901 43 L HN 0.311 nan 8.230 nan 0.000 0.433 44 D N 0.082 120.518 120.400 0.060 0.000 2.117 44 D HA -0.179 4.458 4.640 -0.005 0.000 0.197 44 D C 2.174 178.496 176.300 0.035 0.000 0.987 44 D CA 1.155 55.178 54.000 0.038 0.000 0.829 44 D CB -0.010 40.809 40.800 0.031 0.000 0.961 44 D HN 0.041 nan 8.370 nan 0.000 0.460 45 K N 0.167 120.594 120.400 0.045 0.000 2.057 45 K HA 0.009 4.327 4.320 -0.005 0.000 0.207 45 K C 2.156 178.780 176.600 0.040 0.000 1.049 45 K CA 0.437 56.746 56.287 0.037 0.000 0.931 45 K CB -0.320 32.210 32.500 0.049 0.000 0.714 45 K HN 0.114 nan 8.250 nan 0.000 0.440 46 L N -0.366 120.898 121.223 0.068 0.000 2.093 46 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 46 L C 2.307 179.224 176.870 0.079 0.000 1.085 46 L CA 1.228 56.126 54.840 0.097 0.000 0.755 46 L CB -0.478 41.652 42.059 0.118 0.000 0.904 46 L HN 0.203 nan 8.230 nan 0.000 0.435 47 A N -0.393 122.459 122.820 0.054 0.000 1.902 47 A HA -0.254 4.064 4.320 -0.005 0.000 0.217 47 A C 2.271 179.856 177.584 0.003 0.000 1.181 47 A CA 1.784 53.843 52.037 0.036 0.000 0.623 47 A CB -0.476 18.540 19.000 0.027 0.000 0.818 47 A HN 0.454 nan 8.150 nan 0.000 0.443 48 E N -0.193 120.001 120.200 -0.011 0.000 2.106 48 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 48 E C 2.117 178.658 176.600 -0.099 0.000 0.984 48 E CA 0.876 57.252 56.400 -0.041 0.000 0.806 48 E CB -0.217 29.465 29.700 -0.030 0.000 0.750 48 E HN 0.547 nan 8.360 nan 0.000 0.458 49 A N 1.134 123.879 122.820 -0.124 0.000 1.933 49 A HA -0.169 4.149 4.320 -0.005 0.000 0.218 49 A C 2.137 179.411 177.584 -0.516 0.000 1.175 49 A CA 1.293 53.141 52.037 -0.316 0.000 0.628 49 A CB -0.381 18.469 19.000 -0.250 0.000 0.814 49 A HN 0.150 nan 8.150 nan 0.000 0.444 50 R N -0.541 119.831 120.500 -0.214 0.000 2.075 50 R HA -0.113 4.224 4.340 -0.005 0.000 0.232 50 R C 1.635 177.890 176.300 -0.075 0.000 1.126 50 R CA 1.621 57.683 56.100 -0.063 0.000 0.963 50 R CB -0.337 30.031 30.300 0.113 0.000 0.858 50 R HN 0.507 nan 8.270 nan 0.000 0.435 51 D N 0.271 120.629 120.400 -0.069 0.000 2.097 51 D HA -0.121 4.517 4.640 -0.005 0.000 0.197 51 D C 1.572 177.827 176.300 -0.075 0.000 0.984 51 D CA 1.153 55.123 54.000 -0.049 0.000 0.826 51 D CB 0.062 40.841 40.800 -0.036 0.000 0.973 51 D HN -0.023 nan 8.370 nan 0.000 0.460 52 K N 0.031 120.359 120.400 -0.119 0.000 2.432 52 K HA 0.229 4.546 4.320 -0.005 0.000 0.196 52 K C 0.837 177.343 176.600 -0.156 0.000 1.038 52 K CA 0.699 56.913 56.287 -0.120 0.000 0.986 52 K CB 0.119 32.544 32.500 -0.124 0.000 0.782 52 K HN 0.102 nan 8.250 nan 0.000 0.485 53 A N 2.134 124.812 122.820 -0.235 0.000 2.832 53 A HA -0.195 4.122 4.320 -0.005 0.000 0.280 53 A C -0.160 177.237 177.584 -0.313 0.000 1.464 53 A CA 1.196 53.090 52.037 -0.238 0.000 0.804 53 A CB -1.923 17.050 19.000 -0.045 0.000 1.020 53 A HN 0.431 nan 8.150 nan 0.000 0.563 54 D N -1.170 118.935 120.400 -0.491 0.000 2.471 54 D HA 0.576 5.213 4.640 -0.005 0.000 0.245 54 D C -0.485 175.535 176.300 -0.466 0.000 1.116 54 D CA -0.376 53.433 54.000 -0.319 0.000 0.853 54 D CB 0.420 41.120 40.800 -0.167 0.000 1.123 54 D HN 0.155 nan 8.370 nan 0.000 0.540 55 F N 1.815 121.772 119.950 0.012 0.000 2.925 55 F HA 0.280 4.804 4.527 -0.005 0.000 0.302 55 F C 1.985 177.793 175.800 0.013 0.000 1.189 55 F CA -0.626 57.382 58.000 0.014 0.000 1.346 55 F CB 1.012 40.020 39.000 0.014 0.000 0.954 55 F HN 0.489 nan 8.300 nan 0.000 0.506 56 G N 0.406 109.265 108.800 0.098 0.000 2.432 56 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.219 56 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.219 56 G C 1.498 176.441 174.900 0.072 0.000 1.135 56 G CA 0.794 45.938 45.100 0.074 0.000 0.767 56 G HN 0.430 nan 8.290 nan 0.000 0.550 57 A N -0.238 122.625 122.820 0.071 0.000 2.507 57 A HA 0.505 4.822 4.320 -0.005 0.000 0.270 57 A C 1.698 179.337 177.584 0.091 0.000 1.318 57 A CA -0.370 51.706 52.037 0.065 0.000 0.924 57 A CB -0.090 18.936 19.000 0.045 0.000 1.061 57 A HN 0.243 nan 8.150 nan 0.000 0.516 58 I N 0.305 120.952 120.570 0.129 0.000 2.264 58 I HA -0.254 3.913 4.170 -0.005 0.000 0.248 58 I C 1.736 177.905 176.117 0.087 0.000 1.111 58 I CA 1.799 63.182 61.300 0.138 0.000 1.382 58 I CB -0.165 37.925 38.000 0.149 0.000 1.060 58 I HN 0.352 nan 8.210 nan 0.000 0.418 59 N N 0.705 119.444 118.700 0.066 0.000 2.120 59 N HA -0.228 4.510 4.740 -0.005 0.000 0.188 59 N C 1.876 177.417 175.510 0.052 0.000 1.024 59 N CA 1.393 54.473 53.050 0.050 0.000 0.852 59 N CB -0.434 38.076 38.487 0.038 0.000 1.003 59 N HN 0.468 nan 8.380 nan 0.000 0.424 60 K N 0.983 121.415 120.400 0.053 0.000 2.025 60 K HA 0.004 4.321 4.320 -0.005 0.000 0.207 60 K C 1.958 178.599 176.600 0.068 0.000 1.049 60 K CA 0.723 57.041 56.287 0.051 0.000 0.933 60 K CB -0.096 32.430 32.500 0.044 0.000 0.714 60 K HN 0.079 nan 8.250 nan 0.000 0.438 61 L N 0.973 122.242 121.223 0.078 0.000 2.083 61 L HA -0.152 4.185 4.340 -0.005 0.000 0.209 61 L C 2.403 179.331 176.870 0.096 0.000 1.083 61 L CA 1.026 55.921 54.840 0.091 0.000 0.752 61 L CB -0.409 41.710 42.059 0.100 0.000 0.899 61 L HN 0.235 nan 8.230 nan 0.000 0.433 62 E N 0.287 120.538 120.200 0.086 0.000 2.150 62 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 62 E C 2.049 178.702 176.600 0.087 0.000 0.985 62 E CA 0.908 57.355 56.400 0.078 0.000 0.814 62 E CB 0.039 29.774 29.700 0.058 0.000 0.752 62 E HN 0.427 nan 8.360 nan 0.000 0.466 63 K N 0.783 121.236 120.400 0.088 0.000 2.116 63 K HA -0.112 4.205 4.320 -0.005 0.000 0.203 63 K C 1.474 178.172 176.600 0.164 0.000 1.052 63 K CA 1.106 57.457 56.287 0.107 0.000 0.952 63 K CB 0.207 32.749 32.500 0.071 0.000 0.729 63 K HN -0.126 nan 8.250 nan 0.000 0.446 64 D N 1.079 121.568 120.400 0.148 0.000 2.117 64 D HA -0.177 4.460 4.640 -0.005 0.000 0.197 64 D C 1.829 178.258 176.300 0.215 0.000 0.987 64 D CA 0.801 54.919 54.000 0.197 0.000 0.829 64 D CB -0.134 40.755 40.800 0.147 0.000 0.961 64 D HN 0.146 nan 8.370 nan 0.000 0.460 65 L N 0.896 122.212 121.223 0.155 0.000 2.005 65 L HA -0.035 4.302 4.340 -0.005 0.000 0.207 65 L C 2.132 179.062 176.870 0.100 0.000 1.072 65 L CA 1.865 56.779 54.840 0.125 0.000 0.744 65 L CB -0.946 41.180 42.059 0.111 0.000 0.895 65 L HN -0.021 nan 8.230 nan 0.000 0.433 66 A N -0.857 122.029 122.820 0.110 0.000 1.865 66 A HA -0.276 4.041 4.320 -0.005 0.000 0.217 66 A C 2.299 179.950 177.584 0.111 0.000 1.191 66 A CA 1.993 54.078 52.037 0.081 0.000 0.623 66 A CB -1.282 17.768 19.000 0.084 0.000 0.826 66 A HN 0.552 nan 8.150 nan 0.000 0.444 67 F N 1.467 121.458 119.950 0.067 0.000 2.069 67 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 67 F C 2.178 178.025 175.800 0.079 0.000 1.113 67 F CA 2.210 60.288 58.000 0.130 0.000 1.214 67 F CB -0.319 38.796 39.000 0.192 0.000 0.978 67 F HN 0.218 nan 8.300 nan 0.000 0.474 68 N N 0.552 119.296 118.700 0.073 0.000 2.142 68 N HA -0.149 4.588 4.740 -0.005 0.000 0.186 68 N C 1.919 177.321 175.510 -0.179 0.000 1.023 68 N CA 1.401 54.430 53.050 -0.036 0.000 0.852 68 N CB -0.610 37.988 38.487 0.184 0.000 0.998 68 N HN 0.319 nan 8.380 nan 0.000 0.424 69 L N 1.496 122.626 121.223 -0.156 0.000 2.093 69 L HA 0.038 4.375 4.340 -0.005 0.000 0.208 69 L C 2.166 178.874 176.870 -0.270 0.000 1.085 69 L CA 1.325 56.019 54.840 -0.243 0.000 0.755 69 L CB -0.896 41.043 42.059 -0.199 0.000 0.904 69 L HN 0.064 nan 8.230 nan 0.000 0.435 70 A N -0.605 122.044 122.820 -0.285 0.000 1.933 70 A HA -0.034 4.283 4.320 -0.005 0.000 0.218 70 A C 2.328 179.549 177.584 -0.605 0.000 1.175 70 A CA 1.404 53.226 52.037 -0.358 0.000 0.628 70 A CB -1.475 17.377 19.000 -0.246 0.000 0.814 70 A HN 0.512 nan 8.150 nan 0.000 0.444 71 G N -1.485 106.764 108.800 -0.919 0.000 2.418 71 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 71 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 71 G C 1.564 176.081 174.900 -0.638 0.000 1.158 71 G CA 1.183 45.343 45.100 -1.566 0.000 0.771 71 G HN 0.789 nan 8.290 nan 0.000 0.545 72 H N -0.161 118.657 119.070 -0.420 0.000 2.326 72 H HA -0.054 4.500 4.556 -0.004 0.000 0.301 72 H C 2.634 177.891 175.328 -0.119 0.000 1.081 72 H CA 1.270 57.276 56.048 -0.070 0.000 1.334 72 H CB 0.194 29.886 29.762 -0.117 0.000 1.385 72 H HN 0.177 nan 8.280 nan 0.000 0.504 73 V N 1.790 121.484 119.914 -0.368 0.000 2.261 73 V HA -0.291 3.826 4.120 -0.005 0.000 0.246 73 V C 2.183 178.023 176.094 -0.423 0.000 1.047 73 V CA 1.981 64.046 62.300 -0.391 0.000 1.015 73 V CB -0.565 31.071 31.823 -0.312 0.000 0.642 73 V HN 0.529 nan 8.190 nan 0.000 0.446 74 N N -0.041 118.288 118.700 -0.617 0.000 2.069 74 N HA -0.189 4.548 4.740 -0.005 0.000 0.191 74 N C 1.741 176.730 175.510 -0.869 0.000 1.031 74 N CA 1.909 54.361 53.050 -0.997 0.000 0.852 74 N CB -0.564 36.827 38.487 -1.826 0.000 1.018 74 N HN 0.649 nan 8.380 nan 0.000 0.423 75 H N -0.346 118.321 119.070 -0.672 0.000 2.428 75 H HA 0.182 4.735 4.556 -0.005 0.000 0.296 75 H C 2.074 176.931 175.328 -0.786 0.000 1.062 75 H CA 1.168 56.728 56.048 -0.814 0.000 1.350 75 H CB 0.039 29.090 29.762 -1.185 0.000 1.403 75 H HN 0.110 nan 8.280 nan 0.000 0.533 76 S N -0.271 115.281 115.700 -0.247 0.000 2.368 76 S HA -0.123 4.344 4.470 -0.005 0.000 0.225 76 S C 2.339 176.950 174.600 0.019 0.000 1.030 76 S CA 1.142 59.385 58.200 0.072 0.000 0.999 76 S CB -0.183 63.027 63.200 0.017 0.000 0.844 76 S HN 0.162 nan 8.310 nan 0.000 0.459 77 V N 1.153 121.018 119.914 -0.081 0.000 2.379 77 V HA -0.095 4.022 4.120 -0.005 0.000 0.245 77 V C 1.887 178.020 176.094 0.066 0.000 1.044 77 V CA 1.445 63.741 62.300 -0.007 0.000 1.036 77 V CB -0.748 31.049 31.823 -0.043 0.000 0.664 77 V HN 0.435 nan 8.190 nan 0.000 0.453 78 F N 0.371 120.204 119.950 -0.196 0.000 2.091 78 F HA -0.230 4.295 4.527 -0.004 0.000 0.299 78 F C 2.088 177.929 175.800 0.069 0.000 1.103 78 F CA 1.554 59.482 58.000 -0.119 0.000 1.228 78 F CB -0.611 38.188 39.000 -0.336 0.000 0.984 78 F HN 0.202 nan 8.300 nan 0.000 0.477 79 W N 0.498 121.892 121.300 0.157 0.000 2.355 79 W HA -0.177 4.480 4.660 -0.006 0.000 0.309 79 W C 2.447 179.009 176.519 0.072 0.000 1.206 79 W CA 0.945 58.339 57.345 0.081 0.000 1.284 79 W CB -0.542 28.986 29.460 0.114 0.000 1.145 79 W HN -0.137 nan 8.180 nan 0.000 0.502 80 K N 0.144 120.707 120.400 0.272 0.000 2.288 80 K HA -0.080 4.237 4.320 -0.005 0.000 0.201 80 K C 1.349 178.007 176.600 0.097 0.000 1.048 80 K CA 0.787 57.174 56.287 0.166 0.000 0.956 80 K CB -0.295 32.278 32.500 0.122 0.000 0.746 80 K HN 0.064 nan 8.250 nan 0.000 0.461 81 N N 0.314 119.051 118.700 0.061 0.000 2.550 81 N HA -0.000 4.737 4.740 -0.005 0.000 0.186 81 N C 0.243 175.660 175.510 -0.156 0.000 1.110 81 N CA 0.827 53.856 53.050 -0.036 0.000 0.912 81 N CB 0.183 38.697 38.487 0.045 0.000 0.968 81 N HN 0.198 nan 8.380 nan 0.000 0.448 82 M N -0.710 118.849 119.600 -0.068 0.000 2.716 82 M HA 0.668 5.145 4.480 -0.005 0.000 0.307 82 M C -0.784 175.467 176.300 -0.083 0.000 1.223 82 M CA -0.864 54.335 55.300 -0.169 0.000 0.871 82 M CB 2.677 35.170 32.600 -0.178 0.000 1.739 82 M HN -0.143 nan 8.290 nan 0.000 0.475 83 A N 1.075 123.744 122.820 -0.251 0.000 2.597 83 A HA 0.755 5.072 4.320 -0.005 0.000 0.292 83 A C -3.037 174.390 177.584 -0.262 0.000 1.057 83 A CA -1.298 50.605 52.037 -0.224 0.000 0.674 83 A CB 0.914 19.872 19.000 -0.070 0.000 1.278 83 A HN 0.449 nan 8.150 nan 0.000 0.416 84 P HA -0.006 nan 4.420 nan 0.000 0.262 84 P C 0.872 178.128 177.300 -0.073 0.000 1.182 84 P CA 0.094 63.121 63.100 -0.121 0.000 0.761 84 P CB 0.598 32.259 31.700 -0.064 0.000 0.795 85 K N 3.582 123.964 120.400 -0.029 0.000 2.017 85 K HA -0.238 4.080 4.320 -0.005 0.000 0.229 85 K C 1.699 178.280 176.600 -0.032 0.000 1.004 85 K CA 2.643 58.912 56.287 -0.030 0.000 0.991 85 K CB -1.405 31.153 32.500 0.097 0.000 0.773 85 K HN 0.718 nan 8.250 nan 0.000 0.453 86 G N -0.043 108.757 108.800 -0.000 0.000 3.327 86 G HA2 0.002 3.959 3.960 -0.005 0.000 0.240 86 G HA3 0.002 3.959 3.960 -0.005 0.000 0.240 86 G C 1.068 175.965 174.900 -0.005 0.000 1.222 86 G CA 0.668 45.767 45.100 -0.001 0.000 0.871 86 G HN 0.453 nan 8.290 nan 0.000 0.525 87 S N -1.384 114.307 115.700 -0.015 0.000 2.575 87 S HA 0.658 5.125 4.470 -0.005 0.000 0.215 87 S C 0.769 175.367 174.600 -0.004 0.000 0.966 87 S CA 0.374 58.569 58.200 -0.008 0.000 0.911 87 S CB 0.445 63.639 63.200 -0.009 0.000 0.780 87 S HN 0.777 nan 8.310 nan 0.000 0.514 88 A N 1.051 123.867 122.820 -0.007 0.000 2.612 88 A HA 0.745 5.062 4.320 -0.005 0.000 0.293 88 A C -3.278 174.326 177.584 0.033 0.000 1.075 88 A CA -1.624 50.422 52.037 0.015 0.000 0.680 88 A CB 0.091 19.096 19.000 0.009 0.000 1.279 88 A HN 0.202 nan 8.150 nan 0.000 0.411 89 P HA 0.202 nan 4.420 nan 0.000 0.268 89 P C 0.245 177.607 177.300 0.103 0.000 1.204 89 P CA 0.046 63.165 63.100 0.031 0.000 0.768 89 P CB 0.624 32.315 31.700 -0.015 0.000 0.842 90 E N 1.774 121.987 120.200 0.021 0.000 2.472 90 E HA -0.076 4.272 4.350 -0.005 0.000 0.200 90 E C 0.536 177.078 176.600 -0.098 0.000 1.046 90 E CA 0.823 57.254 56.400 0.051 0.000 0.871 90 E CB 0.166 29.861 29.700 -0.009 0.000 0.806 90 E HN 0.385 nan 8.360 nan 0.000 0.533 91 R N 0.316 120.580 120.500 -0.393 0.000 2.626 91 R HA 0.291 4.628 4.340 -0.005 0.000 0.274 91 R C -2.794 172.894 176.300 -1.020 0.000 1.031 91 R CA -2.001 53.506 56.100 -0.988 0.000 0.898 91 R CB 1.875 31.703 30.300 -0.785 0.000 1.222 91 R HN -0.206 nan 8.270 nan 0.000 0.455 92 P HA 0.054 nan 4.420 nan 0.000 0.267 92 P C -0.937 176.060 177.300 -0.505 0.000 1.200 92 P CA 0.037 62.595 63.100 -0.903 0.000 0.772 92 P CB 1.118 32.234 31.700 -0.973 0.000 0.855 93 T N 0.587 114.974 114.554 -0.277 0.000 2.838 93 T HA 0.359 4.706 4.350 -0.005 0.000 0.292 93 T C -0.610 174.034 174.700 -0.093 0.000 1.113 93 T CA -0.370 61.623 62.100 -0.178 0.000 1.008 93 T CB 0.560 69.346 68.868 -0.137 0.000 1.259 93 T HN 0.531 nan 8.240 nan 0.000 0.520 94 D N 0.404 120.766 120.400 -0.063 0.000 3.393 94 D HA -0.187 4.451 4.640 -0.005 0.000 0.178 94 D C 1.173 177.480 176.300 0.012 0.000 1.201 94 D CA 1.605 55.595 54.000 -0.017 0.000 1.086 94 D CB -0.743 40.060 40.800 0.005 0.000 0.568 94 D HN 0.740 nan 8.370 nan 0.000 0.637 95 E N 0.126 120.368 120.200 0.070 0.000 2.085 95 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 95 E C 1.999 178.701 176.600 0.170 0.000 0.994 95 E CA 1.311 57.806 56.400 0.158 0.000 0.801 95 E CB -0.208 29.628 29.700 0.227 0.000 0.743 95 E HN 0.354 nan 8.360 nan 0.000 0.453 96 L N 0.490 121.773 121.223 0.100 0.000 2.046 96 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 96 L C 2.149 178.929 176.870 -0.149 0.000 1.077 96 L CA 2.297 57.063 54.840 -0.123 0.000 0.747 96 L CB -1.011 41.026 42.059 -0.038 0.000 0.896 96 L HN 0.180 nan 8.230 nan 0.000 0.432 97 G N -1.101 107.622 108.800 -0.127 0.000 2.418 97 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.217 97 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.217 97 G C 1.585 176.429 174.900 -0.093 0.000 1.158 97 G CA 0.823 45.826 45.100 -0.162 0.000 0.771 97 G HN 0.635 nan 8.290 nan 0.000 0.545 98 A N 1.005 123.792 122.820 -0.055 0.000 1.930 98 A HA 0.352 4.669 4.320 -0.005 0.000 0.217 98 A C 2.780 180.333 177.584 -0.052 0.000 1.175 98 A CA 2.043 54.056 52.037 -0.041 0.000 0.627 98 A CB -0.643 18.349 19.000 -0.013 0.000 0.815 98 A HN 0.738 nan 8.150 nan 0.000 0.443 99 A N -0.031 122.775 122.820 -0.023 0.000 1.930 99 A HA -0.037 4.280 4.320 -0.005 0.000 0.217 99 A C 2.090 179.719 177.584 0.076 0.000 1.175 99 A CA 1.414 53.454 52.037 0.005 0.000 0.627 99 A CB -0.541 18.455 19.000 -0.008 0.000 0.815 99 A HN 0.492 nan 8.150 nan 0.000 0.443 100 I N -0.122 120.505 120.570 0.095 0.000 2.252 100 I HA -0.215 3.952 4.170 -0.005 0.000 0.245 100 I C 1.708 177.973 176.117 0.246 0.000 1.102 100 I CA 1.413 62.877 61.300 0.274 0.000 1.385 100 I CB -0.448 37.632 38.000 0.134 0.000 1.064 100 I HN 0.228 nan 8.210 nan 0.000 0.414 101 D N 0.504 120.946 120.400 0.071 0.000 2.144 101 D HA -0.212 4.425 4.640 -0.005 0.000 0.200 101 D C 1.995 178.273 176.300 -0.036 0.000 0.978 101 D CA 1.052 55.071 54.000 0.031 0.000 0.833 101 D CB -0.186 40.602 40.800 -0.019 0.000 0.961 101 D HN 0.416 nan 8.370 nan 0.000 0.470 102 E N -0.592 119.506 120.200 -0.170 0.000 2.072 102 E HA -0.141 4.206 4.350 -0.005 0.000 0.191 102 E C 1.262 177.604 176.600 -0.431 0.000 0.985 102 E CA 0.797 56.966 56.400 -0.384 0.000 0.801 102 E CB 0.002 29.296 29.700 -0.677 0.000 0.750 102 E HN 0.191 nan 8.360 nan 0.000 0.452 103 F N -1.416 118.506 119.950 -0.046 0.000 2.754 103 F HA 0.170 4.695 4.527 -0.005 0.000 0.297 103 F C 0.983 176.409 175.800 -0.624 0.000 1.122 103 F CA 0.267 58.078 58.000 -0.314 0.000 1.400 103 F CB 0.341 39.110 39.000 -0.386 0.000 1.117 103 F HN 0.021 nan 8.300 nan 0.000 0.587 104 F N -1.634 118.402 119.950 0.144 0.000 2.817 104 F HA 0.453 4.976 4.527 -0.006 0.000 0.333 104 F C 1.840 177.662 175.800 0.036 0.000 1.085 104 F CA 0.321 58.377 58.000 0.093 0.000 1.170 104 F CB 0.518 39.571 39.000 0.089 0.000 1.066 104 F HN -0.025 nan 8.300 nan 0.000 0.564 105 G N 0.696 109.580 108.800 0.140 0.000 2.358 105 G HA2 -0.210 3.748 3.960 -0.005 0.000 0.224 105 G HA3 -0.210 3.748 3.960 -0.005 0.000 0.224 105 G C 0.311 175.250 174.900 0.065 0.000 1.073 105 G CA 0.255 45.398 45.100 0.072 0.000 0.635 105 G HN 0.880 nan 8.290 nan 0.000 0.509 106 S N -1.682 114.078 115.700 0.100 0.000 2.636 106 S HA 0.593 5.060 4.470 -0.005 0.000 0.266 106 S C 0.247 174.889 174.600 0.070 0.000 1.147 106 S CA 0.385 58.625 58.200 0.067 0.000 0.815 106 S CB 0.703 63.920 63.200 0.029 0.000 1.119 106 S HN 1.323 nan 8.310 nan 0.000 0.470 107 F N 1.688 121.565 119.950 -0.122 0.000 2.146 107 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 107 F C 1.804 177.468 175.800 -0.226 0.000 1.096 107 F CA 2.093 59.964 58.000 -0.215 0.000 1.275 107 F CB -0.509 38.319 39.000 -0.287 0.000 1.008 107 F HN 0.690 nan 8.300 nan 0.000 0.480 108 D N 0.163 120.414 120.400 -0.249 0.000 2.144 108 D HA -0.189 4.448 4.640 -0.005 0.000 0.199 108 D C 1.804 177.935 176.300 -0.281 0.000 0.984 108 D CA 1.229 55.029 54.000 -0.332 0.000 0.834 108 D CB -0.456 40.254 40.800 -0.149 0.000 0.955 108 D HN 0.310 nan 8.370 nan 0.000 0.465 109 N N 0.472 119.085 118.700 -0.145 0.000 2.166 109 N HA -0.111 4.626 4.740 -0.005 0.000 0.186 109 N C 1.736 177.192 175.510 -0.090 0.000 1.019 109 N CA 0.443 53.462 53.050 -0.052 0.000 0.856 109 N CB -0.370 38.154 38.487 0.062 0.000 0.993 109 N HN 0.177 nan 8.380 nan 0.000 0.426 110 M N 1.231 120.690 119.600 -0.235 0.000 2.086 110 M HA -0.102 4.375 4.480 -0.005 0.000 0.261 110 M C 1.458 177.536 176.300 -0.371 0.000 1.067 110 M CA 1.541 56.533 55.300 -0.514 0.000 1.116 110 M CB -0.343 31.822 32.600 -0.724 0.000 1.348 110 M HN 0.007 nan 8.290 nan 0.000 0.407 111 K N -0.049 120.003 120.400 -0.580 0.000 2.063 111 K HA -0.124 4.193 4.320 -0.005 0.000 0.208 111 K C 2.021 178.532 176.600 -0.148 0.000 1.048 111 K CA 1.608 57.536 56.287 -0.598 0.000 0.928 111 K CB -0.288 31.530 32.500 -1.136 0.000 0.713 111 K HN 0.455 nan 8.250 nan 0.000 0.442 112 A N 1.221 123.946 122.820 -0.158 0.000 1.902 112 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 112 A C 2.112 179.725 177.584 0.049 0.000 1.181 112 A CA 1.602 53.617 52.037 -0.037 0.000 0.623 112 A CB -0.517 18.453 19.000 -0.050 0.000 0.818 112 A HN 0.377 nan 8.150 nan 0.000 0.443 113 Q N -1.940 117.897 119.800 0.062 0.000 2.079 113 Q HA -0.144 4.193 4.340 -0.005 0.000 0.200 113 Q C 1.866 177.951 176.000 0.142 0.000 0.974 113 Q CA 1.580 57.448 55.803 0.108 0.000 0.840 113 Q CB -0.239 28.595 28.738 0.161 0.000 0.898 113 Q HN 0.638 nan 8.270 nan 0.000 0.430 114 F N 0.686 120.662 119.950 0.043 0.000 2.134 114 F HA -0.192 4.334 4.527 -0.003 0.000 0.299 114 F C 2.144 178.010 175.800 0.109 0.000 1.097 114 F CA 1.901 59.963 58.000 0.104 0.000 1.264 114 F CB -0.391 38.760 39.000 0.251 0.000 1.001 114 F HN 0.029 nan 8.300 nan 0.000 0.479 115 T N 0.320 115.131 114.554 0.428 0.000 2.746 115 T HA -0.155 4.193 4.350 -0.005 0.000 0.267 115 T C 2.197 176.939 174.700 0.070 0.000 1.039 115 T CA 1.316 63.584 62.100 0.280 0.000 1.142 115 T CB -0.765 68.284 68.868 0.302 0.000 0.866 115 T HN 0.354 nan 8.240 nan 0.000 0.444 116 A N 1.383 124.235 122.820 0.054 0.000 1.933 116 A HA 0.157 4.474 4.320 -0.005 0.000 0.218 116 A C 2.617 180.180 177.584 -0.034 0.000 1.175 116 A CA 1.804 53.846 52.037 0.009 0.000 0.628 116 A CB -1.022 17.991 19.000 0.022 0.000 0.814 116 A HN 0.505 nan 8.150 nan 0.000 0.444 117 A N -0.282 122.497 122.820 -0.069 0.000 1.930 117 A HA 0.219 4.536 4.320 -0.005 0.000 0.217 117 A C 2.465 179.939 177.584 -0.184 0.000 1.175 117 A CA 1.903 53.866 52.037 -0.124 0.000 0.627 117 A CB -0.866 18.022 19.000 -0.186 0.000 0.815 117 A HN 0.973 nan 8.150 nan 0.000 0.443 118 A N -0.264 122.403 122.820 -0.255 0.000 1.873 118 A HA -0.066 4.252 4.320 -0.005 0.000 0.215 118 A C 2.401 179.877 177.584 -0.180 0.000 1.186 118 A CA 2.356 54.225 52.037 -0.279 0.000 0.616 118 A CB -1.234 17.565 19.000 -0.335 0.000 0.823 118 A HN 0.740 nan 8.150 nan 0.000 0.442 119 T N -3.510 110.967 114.554 -0.128 0.000 3.067 119 T HA 0.173 4.521 4.350 -0.005 0.000 0.261 119 T C 1.542 176.196 174.700 -0.076 0.000 1.110 119 T CA 1.185 63.221 62.100 -0.106 0.000 1.113 119 T CB -0.145 68.676 68.868 -0.078 0.000 0.917 119 T HN 0.367 nan 8.240 nan 0.000 0.499 120 G N 1.049 109.811 108.800 -0.064 0.000 3.042 120 G HA2 0.321 4.278 3.960 -0.005 0.000 0.212 120 G HA3 0.321 4.278 3.960 -0.005 0.000 0.212 120 G C 0.478 175.350 174.900 -0.047 0.000 1.166 120 G CA -0.585 44.488 45.100 -0.045 0.000 0.767 120 G HN 0.570 nan 8.290 nan 0.000 0.546 121 I N 1.101 121.637 120.570 -0.058 0.000 2.752 121 I HA -0.038 4.129 4.170 -0.005 0.000 0.289 121 I C 0.232 176.287 176.117 -0.103 0.000 1.197 121 I CA 0.507 61.770 61.300 -0.061 0.000 1.432 121 I CB 0.666 38.631 38.000 -0.058 0.000 1.359 121 I HN 0.111 nan 8.210 nan 0.000 0.571 122 Q N 5.826 125.535 119.800 -0.152 0.000 2.571 122 Q HA 0.498 4.836 4.340 -0.005 0.000 0.222 122 Q C 0.406 176.265 176.000 -0.236 0.000 1.167 122 Q CA -0.258 55.439 55.803 -0.176 0.000 0.966 122 Q CB 1.105 29.735 28.738 -0.180 0.000 1.274 122 Q HN 0.964 nan 8.270 nan 0.000 0.552 123 G N 0.599 109.274 108.800 -0.208 0.000 2.352 123 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.324 123 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.324 123 G C -0.747 173.961 174.900 -0.319 0.000 1.249 123 G CA -1.041 43.903 45.100 -0.261 0.000 1.053 123 G HN 0.358 nan 8.290 nan 0.000 0.492 124 S N -0.148 115.255 115.700 -0.496 0.000 2.592 124 S HA 0.771 5.239 4.470 -0.005 0.000 0.271 124 S C 0.767 175.081 174.600 -0.477 0.000 1.326 124 S CA 0.853 58.558 58.200 -0.826 0.000 1.024 124 S CB 1.107 63.218 63.200 -1.814 0.000 0.921 124 S HN 2.125 nan 8.310 nan 0.000 0.527 125 G N 0.346 108.951 108.800 -0.326 0.000 2.341 125 G HA2 0.501 4.458 3.960 -0.005 0.000 0.299 125 G HA3 0.501 4.458 3.960 -0.005 0.000 0.299 125 G C -2.596 172.328 174.900 0.040 0.000 1.274 125 G CA -0.873 44.305 45.100 0.130 0.000 0.853 125 G HN 0.561 nan 8.290 nan 0.000 0.493 126 W N -0.464 120.855 121.300 0.033 0.000 3.033 126 W HA 0.743 5.400 4.660 -0.005 0.000 0.336 126 W C 0.012 176.273 176.519 -0.430 0.000 1.173 126 W CA -0.459 56.760 57.345 -0.211 0.000 1.185 126 W CB 2.408 31.704 29.460 -0.273 0.000 1.425 126 W HN 0.897 nan 8.180 nan 0.000 0.536 127 A N 1.823 124.431 122.820 -0.353 0.000 2.288 127 A HA 0.754 5.071 4.320 -0.005 0.000 0.320 127 A C -0.673 176.523 177.584 -0.646 0.000 1.217 127 A CA -0.476 51.134 52.037 -0.711 0.000 0.840 127 A CB 1.365 19.646 19.000 -1.198 0.000 1.179 127 A HN 0.409 nan 8.150 nan 0.000 0.504 128 S N 1.549 116.911 115.700 -0.564 0.000 2.547 128 S HA 0.609 5.076 4.470 -0.005 0.000 0.281 128 S C -1.512 173.140 174.600 0.086 0.000 1.118 128 S CA -0.460 57.590 58.200 -0.249 0.000 0.947 128 S CB 1.031 63.791 63.200 -0.732 0.000 1.053 128 S HN 0.902 nan 8.310 nan 0.000 0.482 129 L N 6.361 127.780 121.223 0.327 0.000 2.280 129 L HA 0.759 5.096 4.340 -0.005 0.000 0.287 129 L C -0.607 176.430 176.870 0.279 0.000 1.023 129 L CA -0.302 54.751 54.840 0.356 0.000 0.819 129 L CB 1.139 43.430 42.059 0.387 0.000 1.212 129 L HN 0.555 nan 8.230 nan 0.000 0.420 130 V N 1.979 122.052 119.914 0.265 0.000 3.074 130 V HA 0.587 4.704 4.120 -0.005 0.000 0.314 130 V C -1.036 175.240 176.094 0.304 0.000 1.117 130 V CA -0.929 61.529 62.300 0.263 0.000 1.014 130 V CB 1.895 33.841 31.823 0.206 0.000 1.057 130 V HN 0.896 nan 8.190 nan 0.000 0.438 131 W N 3.184 124.568 121.300 0.140 0.000 2.335 131 W HA 0.491 5.150 4.660 -0.000 0.000 0.307 131 W C -1.089 175.464 176.519 0.057 0.000 1.117 131 W CA -0.155 57.264 57.345 0.122 0.000 1.228 131 W CB 1.672 31.235 29.460 0.171 0.000 1.240 131 W HN 0.906 nan 8.180 nan 0.000 0.468 132 D N 8.001 127.972 120.400 -0.714 0.000 2.396 132 D HA 0.243 4.881 4.640 -0.005 0.000 0.225 132 D C -1.803 173.951 176.300 -0.910 0.000 1.121 132 D CA -2.435 51.202 54.000 -0.606 0.000 0.853 132 D CB 1.932 42.450 40.800 -0.470 0.000 1.043 132 D HN 0.074 nan 8.370 nan 0.000 0.500 133 P HA -0.090 nan 4.420 nan 0.000 0.217 133 P C 1.406 178.608 177.300 -0.164 0.000 1.151 133 P CA 0.205 63.179 63.100 -0.210 0.000 0.828 133 P CB 0.292 32.001 31.700 0.015 0.000 0.788 134 L N -0.210 120.909 121.223 -0.172 0.000 2.023 134 L HA 0.093 4.430 4.340 -0.005 0.000 0.205 134 L C 2.126 178.909 176.870 -0.145 0.000 1.073 134 L CA 2.312 57.081 54.840 -0.119 0.000 0.745 134 L CB -1.578 40.422 42.059 -0.098 0.000 0.900 134 L HN -0.049 nan 8.230 nan 0.000 0.435 135 G N -1.811 106.854 108.800 -0.225 0.000 2.880 135 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.209 135 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.209 135 G C 0.489 175.217 174.900 -0.287 0.000 1.157 135 G CA -0.046 44.923 45.100 -0.218 0.000 0.779 135 G HN 0.415 nan 8.290 nan 0.000 0.539 136 K N -0.158 119.972 120.400 -0.449 0.000 3.419 136 K HA -0.211 4.106 4.320 -0.005 0.000 0.272 136 K C 0.196 176.365 176.600 -0.720 0.000 0.973 136 K CA 0.909 56.870 56.287 -0.543 0.000 0.749 136 K CB -1.148 31.360 32.500 0.014 0.000 1.403 136 K HN 0.805 nan 8.250 nan 0.000 0.456 137 R N -1.013 118.732 120.500 -1.258 0.000 2.752 137 R HA 0.615 4.953 4.340 -0.005 0.000 0.271 137 R C -0.890 174.779 176.300 -1.052 0.000 1.026 137 R CA -1.181 54.073 56.100 -1.409 0.000 0.901 137 R CB 1.120 30.729 30.300 -1.153 0.000 1.243 137 R HN 0.045 nan 8.270 nan 0.000 0.463 138 I N 1.401 121.395 120.570 -0.960 0.000 2.336 138 I HA 0.338 4.505 4.170 -0.005 0.000 0.292 138 I C -0.537 175.524 176.117 -0.094 0.000 0.991 138 I CA -0.620 60.613 61.300 -0.111 0.000 1.227 138 I CB 1.578 39.784 38.000 0.343 0.000 1.366 138 I HN 0.615 nan 8.210 nan 0.000 0.466 139 N N 2.747 121.491 118.700 0.073 0.000 2.380 139 N HA 0.561 5.298 4.740 -0.005 0.000 0.290 139 N C -0.952 174.738 175.510 0.300 0.000 1.236 139 N CA -0.794 52.337 53.050 0.134 0.000 0.780 139 N CB 2.202 40.688 38.487 -0.001 0.000 1.438 139 N HN 0.556 nan 8.380 nan 0.000 0.491 140 T N -0.727 114.008 114.554 0.302 0.000 2.824 140 T HA 0.650 4.998 4.350 -0.005 0.000 0.280 140 T C -0.519 174.239 174.700 0.097 0.000 0.995 140 T CA -0.672 61.560 62.100 0.221 0.000 1.009 140 T CB 0.582 69.584 68.868 0.223 0.000 0.955 140 T HN 0.196 nan 8.240 nan 0.000 0.452 141 L N 1.654 122.888 121.223 0.018 0.000 2.333 141 L HA 0.569 4.906 4.340 -0.005 0.000 0.263 141 L C -0.223 176.589 176.870 -0.097 0.000 1.014 141 L CA -1.008 53.848 54.840 0.026 0.000 0.820 141 L CB 2.575 44.751 42.059 0.196 0.000 1.352 141 L HN 0.694 nan 8.230 nan 0.000 0.421 142 Q N 1.902 121.701 119.800 -0.002 0.000 2.454 142 Q HA 0.388 4.725 4.340 -0.005 0.000 0.255 142 Q C -1.494 174.599 176.000 0.155 0.000 1.034 142 Q CA -0.694 55.107 55.803 -0.003 0.000 0.736 142 Q CB 0.845 29.608 28.738 0.041 0.000 1.210 142 Q HN 0.319 nan 8.270 nan 0.000 0.500 143 F N 2.397 122.357 119.950 0.015 0.000 2.429 143 F HA 0.231 4.755 4.527 -0.005 0.000 0.348 143 F C -0.007 175.929 175.800 0.227 0.000 1.109 143 F CA -0.544 57.476 58.000 0.033 0.000 1.232 143 F CB 0.174 39.251 39.000 0.128 0.000 1.157 143 F HN 0.386 nan 8.300 nan 0.000 0.564 144 Y N 1.940 122.401 120.300 0.269 0.000 2.330 144 Y HA 0.294 4.842 4.550 -0.004 0.000 0.336 144 Y C 0.854 176.875 175.900 0.201 0.000 1.036 144 Y CA -1.402 56.784 58.100 0.144 0.000 1.125 144 Y CB 0.372 38.870 38.460 0.063 0.000 1.194 144 Y HN 0.635 nan 8.280 nan 0.000 0.469 145 D N 0.472 121.048 120.400 0.293 0.000 3.996 145 D HA -0.334 4.303 4.640 -0.005 0.000 0.140 145 D C 0.795 177.476 176.300 0.636 0.000 0.829 145 D CA 2.304 56.510 54.000 0.343 0.000 1.111 145 D CB -0.600 40.416 40.800 0.362 0.000 0.516 145 D HN 0.917 nan 8.370 nan 0.000 0.517 146 H N -0.585 118.836 119.070 0.585 0.000 3.266 146 H HA 0.168 4.721 4.556 -0.005 0.000 0.246 146 H C 1.181 176.473 175.328 -0.059 0.000 0.998 146 H CA 0.522 56.706 56.048 0.227 0.000 1.152 146 H CB 0.621 30.304 29.762 -0.131 0.000 1.466 146 H HN 0.219 nan 8.280 nan 0.000 0.481 147 Q N 0.953 120.834 119.800 0.135 0.000 2.155 147 Q HA 0.198 4.535 4.340 -0.005 0.000 0.220 147 Q C -0.769 175.180 176.000 -0.085 0.000 0.819 147 Q CA -0.159 55.618 55.803 -0.044 0.000 1.032 147 Q CB 0.360 29.128 28.738 0.050 0.000 1.151 147 Q HN 0.238 nan 8.270 nan 0.000 0.487 148 N N 1.573 120.241 118.700 -0.053 0.000 2.328 148 N HA 0.262 4.999 4.740 -0.005 0.000 0.299 148 N C -0.411 174.936 175.510 -0.272 0.000 1.179 148 N CA -0.451 52.547 53.050 -0.086 0.000 0.793 148 N CB 0.983 39.525 38.487 0.091 0.000 1.366 148 N HN 0.227 nan 8.380 nan 0.000 0.493 149 N N -0.072 118.433 118.700 -0.326 0.000 2.814 149 N HA -0.172 4.566 4.740 -0.005 0.000 0.247 149 N C -1.420 173.943 175.510 -0.245 0.000 1.089 149 N CA 0.235 53.034 53.050 -0.418 0.000 0.682 149 N CB -0.981 36.914 38.487 -0.988 0.000 0.970 149 N HN 0.582 nan 8.380 nan 0.000 0.554 150 L N -2.477 118.606 121.223 -0.234 0.000 2.505 150 L HA 0.834 5.171 4.340 -0.005 0.000 0.259 150 L C -2.812 173.970 176.870 -0.147 0.000 0.952 150 L CA -1.445 53.280 54.840 -0.191 0.000 0.840 150 L CB 1.597 43.398 42.059 -0.431 0.000 1.358 150 L HN -0.247 nan 8.230 nan 0.000 0.409 151 P HA 0.509 nan 4.420 nan 0.000 0.282 151 P C -0.566 176.689 177.300 -0.076 0.000 1.249 151 P CA -0.288 62.768 63.100 -0.074 0.000 0.806 151 P CB 1.369 33.035 31.700 -0.056 0.000 0.984 152 A N 1.564 124.344 122.820 -0.066 0.000 2.462 152 A HA 0.471 4.788 4.320 -0.005 0.000 0.243 152 A C 1.390 178.951 177.584 -0.038 0.000 1.076 152 A CA 0.621 52.625 52.037 -0.056 0.000 0.773 152 A CB -0.956 18.018 19.000 -0.043 0.000 1.010 152 A HN 0.922 nan 8.150 nan 0.000 0.493 153 G N 1.030 109.816 108.800 -0.024 0.000 2.195 153 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.246 153 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.246 153 G C 0.477 175.388 174.900 0.018 0.000 0.984 153 G CA 0.280 45.380 45.100 -0.000 0.000 0.633 153 G HN 1.249 nan 8.290 nan 0.000 0.525 154 S N 1.511 117.215 115.700 0.007 0.000 2.516 154 S HA 0.471 4.938 4.470 -0.005 0.000 0.282 154 S C 0.560 175.218 174.600 0.097 0.000 1.286 154 S CA 0.050 58.278 58.200 0.047 0.000 1.066 154 S CB 0.749 63.980 63.200 0.052 0.000 0.884 154 S HN 0.319 nan 8.310 nan 0.000 0.491 155 I N 6.497 127.167 120.570 0.168 0.000 2.312 155 I HA 0.286 4.454 4.170 -0.005 0.000 0.290 155 I C -2.073 174.173 176.117 0.215 0.000 1.008 155 I CA -3.174 58.244 61.300 0.196 0.000 1.226 155 I CB 0.660 38.827 38.000 0.278 0.000 1.371 155 I HN 0.299 nan 8.210 nan 0.000 0.468 156 P HA 0.200 nan 4.420 nan 0.000 0.271 156 P C 0.233 177.633 177.300 0.167 0.000 1.226 156 P CA -0.055 63.138 63.100 0.155 0.000 0.765 156 P CB 1.661 33.413 31.700 0.086 0.000 0.835 157 L N 2.377 123.723 121.223 0.204 0.000 2.526 157 L HA 0.304 4.641 4.340 -0.005 0.000 0.210 157 L C 0.716 177.692 176.870 0.176 0.000 1.048 157 L CA 0.361 55.329 54.840 0.214 0.000 0.852 157 L CB 0.059 42.289 42.059 0.285 0.000 1.128 157 L HN 0.269 nan 8.230 nan 0.000 0.482 158 L N 0.274 121.615 121.223 0.197 0.000 2.505 158 L HA 0.462 4.799 4.340 -0.005 0.000 0.266 158 L C -1.462 175.581 176.870 0.289 0.000 0.954 158 L CA -0.028 54.927 54.840 0.192 0.000 0.852 158 L CB 1.961 44.093 42.059 0.121 0.000 1.282 158 L HN 0.034 nan 8.230 nan 0.000 0.403 159 Q N 3.841 123.837 119.800 0.326 0.000 2.397 159 Q HA 0.674 5.011 4.340 -0.005 0.000 0.275 159 Q C -1.824 174.414 176.000 0.396 0.000 1.090 159 Q CA -1.005 54.992 55.803 0.324 0.000 0.809 159 Q CB 3.291 32.119 28.738 0.151 0.000 1.362 159 Q HN 0.592 nan 8.270 nan 0.000 0.431 160 L N 1.833 123.111 121.223 0.091 0.000 2.372 160 L HA 0.391 4.728 4.340 -0.005 0.000 0.274 160 L C -1.257 175.227 176.870 -0.644 0.000 0.988 160 L CA -0.422 54.136 54.840 -0.469 0.000 0.833 160 L CB 1.611 43.068 42.059 -1.005 0.000 1.236 160 L HN 0.482 nan 8.230 nan 0.000 0.410 161 D N 5.184 124.840 120.400 -1.241 0.000 2.358 161 D HA 0.146 4.784 4.640 -0.005 0.000 0.258 161 D C 0.414 176.279 176.300 -0.726 0.000 1.223 161 D CA 0.042 52.995 54.000 -1.744 0.000 0.886 161 D CB 0.850 40.533 40.800 -1.861 0.000 1.120 161 D HN 0.478 nan 8.370 nan 0.000 0.482 162 M N 2.919 122.161 119.600 -0.598 0.000 2.404 162 M HA 0.126 4.604 4.480 -0.005 0.000 0.271 162 M C -0.537 175.744 176.300 -0.031 0.000 1.128 162 M CA -0.470 54.730 55.300 -0.166 0.000 0.982 162 M CB -0.645 31.841 32.600 -0.189 0.000 1.445 162 M HN 0.332 nan 8.290 nan 0.000 0.495 163 W N 1.711 122.692 121.300 -0.532 0.000 2.181 163 W HA 0.097 4.754 4.660 -0.005 0.000 0.335 163 W C 1.503 177.614 176.519 -0.680 0.000 1.310 163 W CA 0.023 57.014 57.345 -0.591 0.000 1.226 163 W CB 0.331 29.254 29.460 -0.895 0.000 1.155 163 W HN 0.306 nan 8.180 nan 0.000 0.565 164 E N 0.558 120.489 120.200 -0.447 0.000 2.160 164 E HA -0.301 4.046 4.350 -0.005 0.000 0.195 164 E C 1.974 178.104 176.600 -0.783 0.000 0.991 164 E CA 1.754 57.671 56.400 -0.805 0.000 0.810 164 E CB -0.276 29.127 29.700 -0.495 0.000 0.742 164 E HN 0.631 nan 8.360 nan 0.000 0.466 165 H N -0.632 118.227 119.070 -0.352 0.000 2.489 165 H HA 0.094 4.647 4.556 -0.005 0.000 0.293 165 H C 1.813 176.890 175.328 -0.418 0.000 1.066 165 H CA 0.863 56.709 56.048 -0.336 0.000 1.305 165 H CB -0.046 29.467 29.762 -0.415 0.000 1.386 165 H HN 0.130 nan 8.280 nan 0.000 0.551 166 A N 0.910 123.430 122.820 -0.500 0.000 2.119 166 A HA 0.039 4.356 4.320 -0.005 0.000 0.216 166 A C 1.568 179.012 177.584 -0.234 0.000 1.152 166 A CA 0.979 52.830 52.037 -0.310 0.000 0.708 166 A CB -0.577 18.281 19.000 -0.237 0.000 0.805 166 A HN 0.639 nan 8.150 nan 0.000 0.460 167 F N -6.790 112.934 119.950 -0.377 0.000 2.938 167 F HA 0.337 4.861 4.527 -0.005 0.000 0.370 167 F C 1.373 177.141 175.800 -0.055 0.000 0.981 167 F CA -0.622 57.164 58.000 -0.356 0.000 1.108 167 F CB -0.156 38.265 39.000 -0.966 0.000 1.086 167 F HN -0.031 nan 8.300 nan 0.000 0.569 168 Y N 2.066 122.020 120.300 -0.576 0.000 2.151 168 Y HA -0.193 4.354 4.550 -0.005 0.000 0.284 168 Y C 2.173 178.035 175.900 -0.063 0.000 1.166 168 Y CA 2.494 60.428 58.100 -0.277 0.000 1.163 168 Y CB -0.276 37.961 38.460 -0.372 0.000 0.974 168 Y HN 0.163 nan 8.280 nan 0.000 0.511 169 L N -0.463 120.804 121.223 0.074 0.000 2.191 169 L HA -0.253 4.084 4.340 -0.005 0.000 0.212 169 L C 2.419 179.272 176.870 -0.028 0.000 1.103 169 L CA 1.775 56.644 54.840 0.049 0.000 0.769 169 L CB -0.362 41.734 42.059 0.061 0.000 0.908 169 L HN 0.360 nan 8.230 nan 0.000 0.438 170 Q N -1.392 118.371 119.800 -0.062 0.000 2.387 170 Q HA -0.054 4.283 4.340 -0.005 0.000 0.212 170 Q C 1.433 177.215 176.000 -0.365 0.000 0.925 170 Q CA 0.515 56.177 55.803 -0.236 0.000 0.901 170 Q CB 0.343 28.886 28.738 -0.326 0.000 1.020 170 Q HN 0.439 nan 8.270 nan 0.000 0.545 171 Y N 0.188 120.513 120.300 0.042 0.000 2.467 171 Y HA 0.243 4.790 4.550 -0.005 0.000 0.250 171 Y C 0.453 176.306 175.900 -0.079 0.000 1.155 171 Y CA -0.218 57.904 58.100 0.038 0.000 1.249 171 Y CB 0.698 39.233 38.460 0.125 0.000 1.146 171 Y HN -0.011 nan 8.280 nan 0.000 0.524 172 K N 0.378 120.658 120.400 -0.201 0.000 1.844 172 K HA -0.318 3.999 4.320 -0.005 0.000 0.160 172 K C 0.983 177.223 176.600 -0.600 0.000 1.448 172 K CA 1.842 57.680 56.287 -0.749 0.000 0.446 172 K CB -1.438 30.835 32.500 -0.378 0.000 0.635 172 K HN 0.423 nan 8.250 nan 0.000 0.848 173 N N 0.979 119.513 118.700 -0.276 0.000 2.467 173 N HA -0.025 4.712 4.740 -0.005 0.000 0.184 173 N C 0.020 175.580 175.510 0.084 0.000 1.106 173 N CA 0.889 53.977 53.050 0.064 0.000 0.892 173 N CB 0.118 38.665 38.487 0.101 0.000 0.969 173 N HN 0.172 nan 8.380 nan 0.000 0.454 174 V N 2.247 122.188 119.914 0.045 0.000 2.149 174 V HA 0.087 4.204 4.120 -0.005 0.000 0.245 174 V C 1.343 177.384 176.094 -0.087 0.000 1.349 174 V CA -0.212 62.097 62.300 0.015 0.000 1.289 174 V CB -0.473 31.384 31.823 0.058 0.000 1.401 174 V HN 0.153 nan 8.190 nan 0.000 0.501 175 K N 2.892 123.169 120.400 -0.205 0.000 2.103 175 K HA -0.147 4.170 4.320 -0.005 0.000 0.207 175 K C 2.306 178.732 176.600 -0.291 0.000 1.048 175 K CA 1.512 57.520 56.287 -0.465 0.000 0.930 175 K CB -0.269 32.004 32.500 -0.378 0.000 0.716 175 K HN 0.725 nan 8.250 nan 0.000 0.444 176 G N 1.847 110.552 108.800 -0.159 0.000 2.469 176 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.219 176 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.219 176 G C 1.006 175.844 174.900 -0.103 0.000 1.150 176 G CA 1.264 46.305 45.100 -0.099 0.000 0.763 176 G HN 0.215 nan 8.290 nan 0.000 0.561 177 D N -0.902 119.426 120.400 -0.120 0.000 2.183 177 D HA -0.077 4.561 4.640 -0.005 0.000 0.203 177 D C 1.915 177.939 176.300 -0.461 0.000 0.969 177 D CA 0.578 54.496 54.000 -0.137 0.000 0.842 177 D CB -0.292 40.535 40.800 0.046 0.000 0.957 177 D HN 0.385 nan 8.370 nan 0.000 0.484 178 Y N 1.887 121.659 120.300 -0.879 0.000 2.145 178 Y HA -0.207 4.341 4.550 -0.004 0.000 0.286 178 Y C 2.104 177.768 175.900 -0.394 0.000 1.145 178 Y CA 1.036 58.528 58.100 -1.014 0.000 1.148 178 Y CB -0.574 37.423 38.460 -0.772 0.000 0.981 178 Y HN -0.197 nan 8.280 nan 0.000 0.507 179 V N 1.270 120.897 119.914 -0.478 0.000 2.343 179 V HA -0.301 3.817 4.120 -0.005 0.000 0.247 179 V C 2.482 178.538 176.094 -0.062 0.000 1.051 179 V CA 2.328 64.389 62.300 -0.397 0.000 1.036 179 V CB -0.825 30.875 31.823 -0.205 0.000 0.654 179 V HN 0.372 nan 8.190 nan 0.000 0.451 180 K N 0.242 120.668 120.400 0.045 0.000 2.057 180 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 180 K C 2.302 179.025 176.600 0.205 0.000 1.049 180 K CA 1.918 58.333 56.287 0.213 0.000 0.931 180 K CB -0.202 32.375 32.500 0.127 0.000 0.714 180 K HN 0.447 nan 8.250 nan 0.000 0.440 181 S N 0.070 115.844 115.700 0.122 0.000 2.406 181 S HA -0.136 4.331 4.470 -0.005 0.000 0.228 181 S C 1.204 175.883 174.600 0.132 0.000 1.020 181 S CA 1.025 59.368 58.200 0.239 0.000 0.965 181 S CB -0.354 63.090 63.200 0.406 0.000 0.798 181 S HN 0.557 nan 8.310 nan 0.000 0.488 182 W N 1.376 122.562 121.300 -0.189 0.000 2.363 182 W HA -0.119 4.539 4.660 -0.003 0.000 0.296 182 W C 1.326 177.663 176.519 -0.303 0.000 1.212 182 W CA 0.930 58.090 57.345 -0.308 0.000 1.260 182 W CB -0.591 28.516 29.460 -0.588 0.000 1.131 182 W HN 0.323 nan 8.180 nan 0.000 0.530 183 W N 0.701 121.879 121.300 -0.204 0.000 2.364 183 W HA -0.208 4.448 4.660 -0.006 0.000 0.281 183 W C 1.975 178.238 176.519 -0.426 0.000 1.219 183 W CA 1.520 58.638 57.345 -0.378 0.000 1.220 183 W CB -0.870 28.538 29.460 -0.087 0.000 1.127 183 W HN -0.070 nan 8.180 nan 0.000 0.556 184 N N -0.343 118.211 118.700 -0.244 0.000 2.381 184 N HA -0.122 4.615 4.740 -0.005 0.000 0.182 184 N C 1.394 176.593 175.510 -0.519 0.000 1.025 184 N CA 1.607 54.392 53.050 -0.442 0.000 0.888 184 N CB -0.211 37.734 38.487 -0.903 0.000 0.965 184 N HN 0.080 nan 8.380 nan 0.000 0.438 185 V N -2.755 116.812 119.914 -0.578 0.000 3.376 185 V HA 0.303 4.420 4.120 -0.005 0.000 0.313 185 V C 0.377 176.119 176.094 -0.586 0.000 1.393 185 V CA -0.420 61.587 62.300 -0.489 0.000 1.125 185 V CB -0.433 31.177 31.823 -0.356 0.000 1.037 185 V HN -0.176 nan 8.190 nan 0.000 0.440 186 V N 3.017 122.466 119.914 -0.775 0.000 2.529 186 V HA 0.166 4.284 4.120 -0.005 0.000 0.292 186 V C 0.663 176.310 176.094 -0.745 0.000 1.028 186 V CA 0.343 62.061 62.300 -0.970 0.000 1.074 186 V CB 0.593 31.617 31.823 -1.332 0.000 0.958 186 V HN 0.627 nan 8.190 nan 0.000 0.481 187 N N 4.293 122.651 118.700 -0.569 0.000 2.719 187 N HA 0.146 4.883 4.740 -0.005 0.000 0.243 187 N C 0.502 175.840 175.510 -0.287 0.000 1.104 187 N CA -0.305 52.558 53.050 -0.312 0.000 0.981 187 N CB 0.148 38.545 38.487 -0.151 0.000 1.290 187 N HN 0.680 nan 8.380 nan 0.000 0.513 188 W N 1.243 122.500 121.300 -0.072 0.000 2.468 188 W HA -0.065 4.592 4.660 -0.005 0.000 0.262 188 W C 1.373 177.879 176.519 -0.022 0.000 1.241 188 W CA -0.082 57.232 57.345 -0.051 0.000 1.232 188 W CB 0.357 29.765 29.460 -0.088 0.000 1.124 188 W HN 0.426 nan 8.180 nan 0.000 0.597 189 D N -0.176 120.315 120.400 0.150 0.000 2.149 189 D HA -0.180 4.457 4.640 -0.005 0.000 0.201 189 D C 1.480 177.835 176.300 0.091 0.000 0.972 189 D CA 1.699 55.764 54.000 0.107 0.000 0.835 189 D CB -0.531 40.309 40.800 0.066 0.000 0.966 189 D HN 0.250 nan 8.370 nan 0.000 0.476 190 D N 0.147 120.582 120.400 0.058 0.000 2.117 190 D HA -0.115 4.522 4.640 -0.005 0.000 0.198 190 D C 2.034 178.385 176.300 0.084 0.000 0.982 190 D CA 0.715 54.748 54.000 0.055 0.000 0.828 190 D CB 0.227 41.043 40.800 0.026 0.000 0.967 190 D HN -0.099 nan 8.370 nan 0.000 0.464 191 V N 0.773 120.744 119.914 0.094 0.000 2.407 191 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 191 V C 2.565 178.796 176.094 0.229 0.000 1.055 191 V CA 1.685 64.083 62.300 0.163 0.000 1.049 191 V CB -0.937 31.011 31.823 0.209 0.000 0.662 191 V HN 0.353 nan 8.190 nan 0.000 0.455 192 A N -0.108 122.848 122.820 0.226 0.000 1.933 192 A HA -0.173 4.144 4.320 -0.005 0.000 0.218 192 A C 2.158 179.861 177.584 0.197 0.000 1.175 192 A CA 1.957 54.133 52.037 0.232 0.000 0.628 192 A CB -0.525 18.580 19.000 0.176 0.000 0.814 192 A HN 0.448 nan 8.150 nan 0.000 0.444 193 L N -0.100 121.202 121.223 0.132 0.000 2.046 193 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 193 L C 2.418 179.332 176.870 0.074 0.000 1.077 193 L CA 1.888 56.777 54.840 0.082 0.000 0.747 193 L CB -0.546 41.551 42.059 0.062 0.000 0.896 193 L HN 0.342 nan 8.230 nan 0.000 0.432 194 R N -1.716 118.850 120.500 0.110 0.000 2.092 194 R HA -0.172 4.165 4.340 -0.005 0.000 0.231 194 R C 2.208 178.573 176.300 0.109 0.000 1.119 194 R CA 1.573 57.735 56.100 0.103 0.000 0.970 194 R CB -0.601 29.778 30.300 0.131 0.000 0.864 194 R HN 0.359 nan 8.270 nan 0.000 0.440 195 F N 1.509 121.456 119.950 -0.004 0.000 2.113 195 F HA -0.145 4.377 4.527 -0.008 0.000 0.297 195 F C 2.158 177.845 175.800 -0.189 0.000 1.103 195 F CA 1.376 59.328 58.000 -0.080 0.000 1.248 195 F CB -0.398 38.607 39.000 0.008 0.000 0.999 195 F HN -0.161 nan 8.300 nan 0.000 0.475 196 S N 0.229 115.799 115.700 -0.217 0.000 2.359 196 S HA -0.209 4.258 4.470 -0.005 0.000 0.224 196 S C 1.858 176.279 174.600 -0.298 0.000 1.035 196 S CA 1.683 59.696 58.200 -0.312 0.000 1.018 196 S CB -0.442 62.691 63.200 -0.113 0.000 0.876 196 S HN 0.523 nan 8.310 nan 0.000 0.448 197 E N 0.956 121.048 120.200 -0.181 0.000 2.152 197 E HA 0.013 4.360 4.350 -0.005 0.000 0.192 197 E C 2.269 178.762 176.600 -0.179 0.000 0.983 197 E CA 0.804 57.121 56.400 -0.138 0.000 0.818 197 E CB -0.170 29.495 29.700 -0.059 0.000 0.758 197 E HN 0.507 nan 8.360 nan 0.000 0.467 198 A N 1.480 124.150 122.820 -0.251 0.000 1.930 198 A HA -0.112 4.205 4.320 -0.005 0.000 0.215 198 A C 2.091 179.333 177.584 -0.570 0.000 1.176 198 A CA 0.929 52.796 52.037 -0.284 0.000 0.632 198 A CB -0.287 18.591 19.000 -0.205 0.000 0.819 198 A HN 0.024 nan 8.150 nan 0.000 0.445 199 R N 0.084 120.031 120.500 -0.922 0.000 2.152 199 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 199 R C 1.619 177.695 176.300 -0.374 0.000 1.117 199 R CA 1.672 57.188 56.100 -0.974 0.000 0.981 199 R CB -0.234 29.345 30.300 -1.202 0.000 0.870 199 R HN 0.499 nan 8.270 nan 0.000 0.451 200 V N -2.540 117.206 119.914 -0.279 0.000 3.649 200 V HA 0.421 4.539 4.120 -0.005 0.000 0.275 200 V C 0.646 176.703 176.094 -0.062 0.000 1.281 200 V CA 0.140 62.360 62.300 -0.134 0.000 1.143 200 V CB -0.832 30.919 31.823 -0.120 0.000 0.892 200 V HN 0.406 nan 8.190 nan 0.000 0.441 201 A N 0.000 122.789 122.820 -0.051 0.000 2.254 201 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 201 A CA 0.000 52.047 52.037 0.016 0.000 0.836 201 A CB 0.000 19.031 19.000 0.052 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486