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_A 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 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 V N -0.272 119.547 119.914 -0.158 0.000 2.323 2 V HA -0.027 4.093 4.120 -0.001 0.000 0.244 2 V C 0.518 176.364 176.094 -0.412 0.000 1.041 2 V CA 1.714 63.801 62.300 -0.354 0.000 1.025 2 V CB -0.718 30.758 31.823 -0.577 0.000 0.656 2 V HN 0.649 nan 8.190 nan 0.000 0.451 3 Y N 0.470 120.789 120.300 0.031 0.000 2.387 3 Y HA 0.580 5.130 4.550 -0.001 0.000 0.336 3 Y C 0.450 176.324 175.900 -0.044 0.000 1.067 3 Y CA -1.060 57.062 58.100 0.036 0.000 1.114 3 Y CB 1.411 39.865 38.460 -0.010 0.000 1.208 3 Y HN 0.104 nan 8.280 nan 0.000 0.458 4 T N 0.078 114.718 114.554 0.143 0.000 2.906 4 T HA 0.534 4.884 4.350 -0.001 0.000 0.295 4 T C -1.237 173.457 174.700 -0.010 0.000 1.061 4 T CA -0.962 61.158 62.100 0.033 0.000 1.000 4 T CB 1.579 70.478 68.868 0.051 0.000 1.103 4 T HN 0.465 nan 8.240 nan 0.000 0.486 5 L N 4.332 125.496 121.223 -0.099 0.000 2.315 5 L HA 0.455 4.795 4.340 -0.001 0.000 0.283 5 L C -2.049 174.801 176.870 -0.034 0.000 1.089 5 L CA -1.552 53.172 54.840 -0.194 0.000 0.833 5 L CB -0.009 41.884 42.059 -0.277 0.000 1.170 5 L HN 0.541 nan 8.230 nan 0.000 0.442 6 P HA 0.159 nan 4.420 nan 0.000 0.275 6 P C -0.810 176.601 177.300 0.185 0.000 1.228 6 P CA -0.399 62.791 63.100 0.150 0.000 0.786 6 P CB 0.854 32.704 31.700 0.251 0.000 0.927 7 E N 1.230 121.468 120.200 0.063 0.000 2.349 7 E HA 0.239 4.588 4.350 -0.001 0.000 0.265 7 E C 0.199 176.630 176.600 -0.282 0.000 1.064 7 E CA -0.735 55.618 56.400 -0.078 0.000 0.886 7 E CB 0.857 30.494 29.700 -0.104 0.000 1.036 7 E HN 0.432 nan 8.360 nan 0.000 0.413 8 L N 3.718 124.535 121.223 -0.677 0.000 2.453 8 L HA 0.060 4.400 4.340 -0.001 0.000 0.272 8 L C -1.147 175.298 176.870 -0.709 0.000 1.182 8 L CA -1.152 53.153 54.840 -0.891 0.000 0.858 8 L CB 0.245 41.555 42.059 -1.248 0.000 1.120 8 L HN 0.308 nan 8.230 nan 0.000 0.474 9 P HA 0.002 nan 4.420 nan 0.000 0.253 9 P C -1.155 175.941 177.300 -0.340 0.000 1.281 9 P CA 0.572 63.415 63.100 -0.428 0.000 0.792 9 P CB -0.051 31.511 31.700 -0.230 0.000 1.193 10 Y N -3.486 116.707 120.300 -0.178 0.000 2.750 10 Y HA 0.566 5.116 4.550 -0.001 0.000 0.335 10 Y C -0.691 175.062 175.900 -0.244 0.000 1.252 10 Y CA -2.353 55.653 58.100 -0.157 0.000 1.064 10 Y CB -0.383 38.014 38.460 -0.105 0.000 1.321 10 Y HN -0.339 nan 8.280 nan 0.000 0.451 11 D N -0.184 120.273 120.400 0.095 0.000 2.382 11 D HA 0.103 4.743 4.640 -0.001 0.000 0.240 11 D C 0.417 176.745 176.300 0.047 0.000 1.146 11 D CA 0.165 54.170 54.000 0.008 0.000 0.897 11 D CB 0.528 41.370 40.800 0.069 0.000 1.197 11 D HN 0.530 nan 8.370 nan 0.000 0.432 12 Y N 0.457 120.791 120.300 0.056 0.000 2.256 12 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 12 Y C 2.377 178.330 175.900 0.089 0.000 1.155 12 Y CA 1.495 59.631 58.100 0.061 0.000 1.203 12 Y CB -0.232 38.238 38.460 0.016 0.000 0.980 12 Y HN 0.391 nan 8.280 nan 0.000 0.530 13 S N -1.046 114.778 115.700 0.207 0.000 2.577 13 S HA 0.345 4.814 4.470 -0.001 0.000 0.219 13 S C 1.787 176.432 174.600 0.076 0.000 0.962 13 S CA 0.052 58.331 58.200 0.132 0.000 0.921 13 S CB -0.038 63.224 63.200 0.103 0.000 0.789 13 S HN 0.292 nan 8.310 nan 0.000 0.497 14 A N 1.901 124.754 122.820 0.054 0.000 2.070 14 A HA 0.225 4.545 4.320 -0.001 0.000 0.220 14 A C 1.916 179.452 177.584 -0.079 0.000 1.159 14 A CA 0.879 52.902 52.037 -0.023 0.000 0.656 14 A CB -0.597 18.375 19.000 -0.048 0.000 0.800 14 A HN 0.606 nan 8.150 nan 0.000 0.453 15 L N -0.279 120.904 121.223 -0.067 0.000 2.592 15 L HA 0.095 4.435 4.340 -0.001 0.000 0.227 15 L C 0.307 177.253 176.870 0.126 0.000 1.127 15 L CA -0.228 54.607 54.840 -0.008 0.000 0.884 15 L CB -0.274 41.774 42.059 -0.019 0.000 1.065 15 L HN 0.396 nan 8.230 nan 0.000 0.457 16 E N 1.754 121.999 120.200 0.075 0.000 2.408 16 E HA 0.015 4.364 4.350 -0.001 0.000 0.259 16 E C -1.360 175.195 176.600 -0.075 0.000 1.110 16 E CA -1.262 55.154 56.400 0.026 0.000 0.929 16 E CB 0.515 30.225 29.700 0.017 0.000 0.971 16 E HN -0.008 nan 8.360 nan 0.000 0.438 17 P HA -0.075 nan 4.420 nan 0.000 0.249 17 P C 0.270 177.444 177.300 -0.209 0.000 1.229 17 P CA 0.811 63.757 63.100 -0.256 0.000 0.788 17 P CB 0.158 31.673 31.700 -0.308 0.000 1.072 18 Y N 0.875 121.263 120.300 0.147 0.000 2.163 18 Y HA 0.041 4.590 4.550 -0.001 0.000 0.288 18 Y C 1.719 177.834 175.900 0.358 0.000 1.136 18 Y CA 0.786 59.029 58.100 0.240 0.000 1.147 18 Y CB -0.432 38.125 38.460 0.161 0.000 0.987 18 Y HN -0.138 nan 8.280 nan 0.000 0.509 19 I N 0.442 121.259 120.570 0.413 0.000 2.468 19 I HA 0.187 4.356 4.170 -0.001 0.000 0.285 19 I C -0.226 176.057 176.117 0.277 0.000 1.039 19 I CA -1.037 60.519 61.300 0.426 0.000 1.074 19 I CB 1.582 39.868 38.000 0.477 0.000 1.228 19 I HN -0.064 nan 8.210 nan 0.000 0.436 20 S N 3.775 119.611 115.700 0.226 0.000 2.568 20 S HA 0.137 4.606 4.470 -0.001 0.000 0.282 20 S C 1.343 176.056 174.600 0.189 0.000 1.338 20 S CA 0.107 58.398 58.200 0.152 0.000 1.045 20 S CB 1.499 64.754 63.200 0.093 0.000 0.873 20 S HN 0.849 nan 8.310 nan 0.000 0.516 21 G N 0.992 109.884 108.800 0.153 0.000 2.443 21 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.219 21 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.219 21 G C 1.171 176.170 174.900 0.165 0.000 1.131 21 G CA 0.706 45.916 45.100 0.183 0.000 0.775 21 G HN 0.913 nan 8.290 nan 0.000 0.547 22 E N 0.095 120.367 120.200 0.120 0.000 2.077 22 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 22 E C 2.384 179.073 176.600 0.149 0.000 0.989 22 E CA 0.713 57.170 56.400 0.095 0.000 0.800 22 E CB -0.166 29.576 29.700 0.069 0.000 0.746 22 E HN 0.516 nan 8.360 nan 0.000 0.452 23 I N 0.486 121.175 120.570 0.199 0.000 2.233 23 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 23 I C 2.483 178.835 176.117 0.390 0.000 1.093 23 I CA 0.621 62.082 61.300 0.269 0.000 1.380 23 I CB -0.218 37.952 38.000 0.284 0.000 1.067 23 I HN 0.241 nan 8.210 nan 0.000 0.413 24 M N 0.116 119.957 119.600 0.401 0.000 2.149 24 M HA -0.251 4.228 4.480 -0.001 0.000 0.261 24 M C 2.169 178.734 176.300 0.442 0.000 1.064 24 M CA 1.706 57.275 55.300 0.448 0.000 1.102 24 M CB -1.258 31.573 32.600 0.385 0.000 1.369 24 M HN 0.303 nan 8.290 nan 0.000 0.408 25 E N 0.465 120.861 120.200 0.326 0.000 2.028 25 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 25 E C 2.178 178.877 176.600 0.166 0.000 0.988 25 E CA 0.880 57.339 56.400 0.099 0.000 0.799 25 E CB 0.056 29.639 29.700 -0.195 0.000 0.755 25 E HN 0.435 nan 8.360 nan 0.000 0.447 26 L N -0.174 121.166 121.223 0.195 0.000 2.056 26 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 26 L C 2.662 179.757 176.870 0.374 0.000 1.078 26 L CA 1.492 56.455 54.840 0.204 0.000 0.749 26 L CB -0.601 41.575 42.059 0.195 0.000 0.901 26 L HN 0.351 nan 8.230 nan 0.000 0.433 27 H N -1.451 117.843 119.070 0.374 0.000 2.319 27 H HA -0.238 4.318 4.556 -0.001 0.000 0.299 27 H C 2.428 178.069 175.328 0.522 0.000 1.092 27 H CA 1.732 58.073 56.048 0.487 0.000 1.302 27 H CB 0.255 30.418 29.762 0.668 0.000 1.373 27 H HN 0.343 nan 8.280 nan 0.000 0.497 28 H N 0.109 119.401 119.070 0.369 0.000 2.329 28 H HA -0.079 4.477 4.556 -0.001 0.000 0.306 28 H C 1.383 176.804 175.328 0.154 0.000 1.062 28 H CA 1.380 57.536 56.048 0.180 0.000 1.364 28 H CB 0.169 29.768 29.762 -0.271 0.000 1.409 28 H HN 0.427 nan 8.280 nan 0.000 0.519 29 D N 0.379 120.914 120.400 0.225 0.000 2.178 29 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 29 D C 2.024 178.301 176.300 -0.038 0.000 0.974 29 D CA 0.916 54.965 54.000 0.081 0.000 0.841 29 D CB 0.287 41.143 40.800 0.093 0.000 0.953 29 D HN 0.308 nan 8.370 nan 0.000 0.478 30 K N -0.363 120.016 120.400 -0.036 0.000 2.214 30 K HA 0.093 4.413 4.320 -0.001 0.000 0.210 30 K C 2.161 178.602 176.600 -0.265 0.000 1.036 30 K CA 0.468 56.652 56.287 -0.172 0.000 0.958 30 K CB -0.929 31.422 32.500 -0.248 0.000 0.973 30 K HN 0.214 nan 8.250 nan 0.000 0.466 31 H N 0.319 119.301 119.070 -0.146 0.000 2.293 31 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 31 H C 2.237 177.275 175.328 -0.484 0.000 1.082 31 H CA 2.181 58.022 56.048 -0.345 0.000 1.308 31 H CB -0.266 29.310 29.762 -0.310 0.000 1.375 31 H HN 0.412 nan 8.280 nan 0.000 0.495 32 H N 0.512 119.469 119.070 -0.189 0.000 2.387 32 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 32 H C 2.364 177.578 175.328 -0.191 0.000 1.090 32 H CA 1.149 57.111 56.048 -0.144 0.000 1.332 32 H CB 0.217 30.022 29.762 0.072 0.000 1.386 32 H HN 0.200 nan 8.280 nan 0.000 0.516 33 K N 0.415 120.729 120.400 -0.143 0.000 2.063 33 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 33 K C 2.289 178.785 176.600 -0.172 0.000 1.048 33 K CA 1.114 57.285 56.287 -0.194 0.000 0.928 33 K CB -0.198 32.195 32.500 -0.177 0.000 0.713 33 K HN 0.316 nan 8.250 nan 0.000 0.442 34 A N 0.334 123.003 122.820 -0.252 0.000 1.940 34 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 34 A C 1.818 179.309 177.584 -0.156 0.000 1.176 34 A CA 1.356 53.246 52.037 -0.246 0.000 0.631 34 A CB -0.762 18.025 19.000 -0.356 0.000 0.814 34 A HN 0.430 nan 8.150 nan 0.000 0.446 35 Y N -0.395 119.888 120.300 -0.028 0.000 2.263 35 Y HA -0.081 4.468 4.550 -0.001 0.000 0.292 35 Y C 2.584 178.424 175.900 -0.099 0.000 1.130 35 Y CA 0.633 58.696 58.100 -0.062 0.000 1.179 35 Y CB -0.997 37.392 38.460 -0.119 0.000 0.998 35 Y HN 0.088 nan 8.280 nan 0.000 0.532 36 V N 0.170 120.072 119.914 -0.020 0.000 2.307 36 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 36 V C 1.894 177.961 176.094 -0.046 0.000 1.045 36 V CA 2.112 64.298 62.300 -0.190 0.000 1.024 36 V CB -0.536 31.105 31.823 -0.304 0.000 0.651 36 V HN 0.288 nan 8.190 nan 0.000 0.449 37 D N 0.716 121.098 120.400 -0.030 0.000 2.117 37 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 37 D C 2.199 178.530 176.300 0.051 0.000 0.987 37 D CA 1.648 55.652 54.000 0.005 0.000 0.829 37 D CB -0.598 40.192 40.800 -0.017 0.000 0.961 37 D HN 0.472 nan 8.370 nan 0.000 0.460 38 G N 0.669 109.513 108.800 0.074 0.000 2.408 38 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 38 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 38 G C 1.704 176.680 174.900 0.126 0.000 1.150 38 G CA 1.078 46.252 45.100 0.124 0.000 0.776 38 G HN 0.390 nan 8.290 nan 0.000 0.542 39 A N 1.127 124.005 122.820 0.096 0.000 1.930 39 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 39 A C 2.285 180.012 177.584 0.240 0.000 1.175 39 A CA 1.721 53.813 52.037 0.092 0.000 0.627 39 A CB -0.381 18.523 19.000 -0.160 0.000 0.815 39 A HN 0.326 nan 8.150 nan 0.000 0.443 40 N N -0.186 118.659 118.700 0.241 0.000 2.142 40 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 40 N C 1.750 177.335 175.510 0.125 0.000 1.023 40 N CA 1.913 55.085 53.050 0.202 0.000 0.852 40 N CB -0.732 37.832 38.487 0.127 0.000 0.998 40 N HN 0.473 nan 8.380 nan 0.000 0.424 41 T N 1.251 115.867 114.554 0.103 0.000 2.746 41 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 41 T C 1.990 176.743 174.700 0.088 0.000 1.039 41 T CA 1.383 63.530 62.100 0.079 0.000 1.142 41 T CB -0.356 68.554 68.868 0.071 0.000 0.866 41 T HN 0.328 nan 8.240 nan 0.000 0.444 42 A N 1.308 124.195 122.820 0.111 0.000 1.908 42 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 42 A C 2.322 179.971 177.584 0.109 0.000 1.181 42 A CA 1.306 53.410 52.037 0.112 0.000 0.627 42 A CB -0.901 18.176 19.000 0.129 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.445 43 L N -0.665 120.634 121.223 0.127 0.000 2.083 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 43 L C 2.090 179.002 176.870 0.071 0.000 1.083 43 L CA 1.406 56.311 54.840 0.108 0.000 0.752 43 L CB -0.669 41.460 42.059 0.117 0.000 0.899 43 L HN 0.334 nan 8.230 nan 0.000 0.433 44 D N 0.009 120.446 120.400 0.061 0.000 2.117 44 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 44 D C 2.183 178.502 176.300 0.032 0.000 0.987 44 D CA 1.006 55.029 54.000 0.038 0.000 0.829 44 D CB -0.025 40.794 40.800 0.032 0.000 0.961 44 D HN 0.129 nan 8.370 nan 0.000 0.460 45 K N 0.519 120.943 120.400 0.040 0.000 2.148 45 K HA 0.010 4.330 4.320 -0.001 0.000 0.204 45 K C 2.355 178.971 176.600 0.028 0.000 1.050 45 K CA 0.173 56.477 56.287 0.029 0.000 0.942 45 K CB -0.480 32.043 32.500 0.038 0.000 0.724 45 K HN 0.257 nan 8.250 nan 0.000 0.446 46 L N 0.458 121.715 121.223 0.057 0.000 2.093 46 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 46 L C 2.437 179.345 176.870 0.062 0.000 1.085 46 L CA 1.007 55.896 54.840 0.083 0.000 0.755 46 L CB -0.485 41.641 42.059 0.111 0.000 0.904 46 L HN 0.076 nan 8.230 nan 0.000 0.435 47 A N -0.247 122.598 122.820 0.042 0.000 1.898 47 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 47 A C 2.257 179.837 177.584 -0.008 0.000 1.181 47 A CA 1.736 53.789 52.037 0.027 0.000 0.620 47 A CB -0.453 18.560 19.000 0.022 0.000 0.819 47 A HN 0.465 nan 8.150 nan 0.000 0.442 48 E N -0.003 120.184 120.200 -0.022 0.000 2.077 48 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 48 E C 2.107 178.638 176.600 -0.116 0.000 0.989 48 E CA 1.019 57.388 56.400 -0.051 0.000 0.800 48 E CB -0.265 29.412 29.700 -0.039 0.000 0.746 48 E HN 0.518 nan 8.360 nan 0.000 0.452 49 A N 1.446 124.175 122.820 -0.153 0.000 1.883 49 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 49 A C 2.199 179.433 177.584 -0.582 0.000 1.186 49 A CA 1.608 53.422 52.037 -0.372 0.000 0.624 49 A CB -0.505 18.302 19.000 -0.322 0.000 0.822 49 A HN 0.201 nan 8.150 nan 0.000 0.444 50 R N -0.491 119.850 120.500 -0.264 0.000 2.081 50 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 50 R C 1.681 177.936 176.300 -0.075 0.000 1.131 50 R CA 1.423 57.484 56.100 -0.065 0.000 0.960 50 R CB -0.436 29.944 30.300 0.134 0.000 0.856 50 R HN 0.492 nan 8.270 nan 0.000 0.436 51 D N 0.576 120.931 120.400 -0.075 0.000 2.097 51 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 51 D C 1.547 177.804 176.300 -0.072 0.000 0.989 51 D CA 1.233 55.203 54.000 -0.050 0.000 0.827 51 D CB 0.000 40.776 40.800 -0.040 0.000 0.966 51 D HN 0.000 nan 8.370 nan 0.000 0.456 52 K N -0.034 120.293 120.400 -0.122 0.000 2.444 52 K HA 0.271 4.590 4.320 -0.001 0.000 0.193 52 K C 0.630 177.143 176.600 -0.145 0.000 1.024 52 K CA 0.424 56.641 56.287 -0.116 0.000 1.077 52 K CB 0.375 32.805 32.500 -0.116 0.000 0.833 52 K HN 0.078 nan 8.250 nan 0.000 0.517 53 A N 2.305 124.993 122.820 -0.219 0.000 2.822 53 A HA -0.202 4.117 4.320 -0.001 0.000 0.287 53 A C -0.234 177.191 177.584 -0.265 0.000 1.479 53 A CA 1.125 53.049 52.037 -0.189 0.000 0.779 53 A CB -2.028 16.971 19.000 -0.002 0.000 1.022 53 A HN 0.350 nan 8.150 nan 0.000 0.532 54 D N -1.151 118.952 120.400 -0.494 0.000 2.446 54 D HA 0.624 5.263 4.640 -0.001 0.000 0.251 54 D C -0.076 175.949 176.300 -0.458 0.000 1.137 54 D CA -0.497 53.313 54.000 -0.318 0.000 0.890 54 D CB -0.027 40.662 40.800 -0.185 0.000 1.071 54 D HN 0.162 nan 8.370 nan 0.000 0.528 55 F N 1.529 121.486 119.950 0.012 0.000 2.750 55 F HA 0.331 4.857 4.527 -0.001 0.000 0.297 55 F C 2.084 177.892 175.800 0.013 0.000 1.138 55 F CA -0.568 57.440 58.000 0.014 0.000 1.346 55 F CB 0.803 39.812 39.000 0.013 0.000 0.965 55 F HN 0.493 nan 8.300 nan 0.000 0.514 56 G N 0.441 109.303 108.800 0.103 0.000 2.442 56 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 56 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 56 G C 1.601 176.544 174.900 0.071 0.000 1.141 56 G CA 0.826 45.972 45.100 0.076 0.000 0.763 56 G HN 0.419 nan 8.290 nan 0.000 0.554 57 A N -0.225 122.635 122.820 0.066 0.000 2.415 57 A HA 0.473 4.793 4.320 -0.001 0.000 0.248 57 A C 1.815 179.450 177.584 0.085 0.000 1.299 57 A CA -0.200 51.873 52.037 0.061 0.000 0.899 57 A CB -0.123 18.901 19.000 0.041 0.000 0.997 57 A HN 0.261 nan 8.150 nan 0.000 0.506 58 I N 0.568 121.212 120.570 0.124 0.000 2.194 58 I HA -0.290 3.879 4.170 -0.001 0.000 0.246 58 I C 1.743 177.912 176.117 0.087 0.000 1.093 58 I CA 1.897 63.279 61.300 0.136 0.000 1.355 58 I CB -0.217 37.878 38.000 0.159 0.000 1.046 58 I HN 0.347 nan 8.210 nan 0.000 0.413 59 N N 0.638 119.378 118.700 0.066 0.000 2.120 59 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 59 N C 1.869 177.409 175.510 0.051 0.000 1.024 59 N CA 1.407 54.486 53.050 0.049 0.000 0.852 59 N CB -0.438 38.072 38.487 0.037 0.000 1.003 59 N HN 0.488 nan 8.380 nan 0.000 0.424 60 K N 0.996 121.427 120.400 0.052 0.000 2.025 60 K HA -0.011 4.308 4.320 -0.001 0.000 0.207 60 K C 1.915 178.554 176.600 0.066 0.000 1.049 60 K CA 0.769 57.086 56.287 0.050 0.000 0.933 60 K CB -0.122 32.404 32.500 0.043 0.000 0.714 60 K HN 0.090 nan 8.250 nan 0.000 0.438 61 L N 0.983 122.251 121.223 0.075 0.000 2.083 61 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 61 L C 2.434 179.359 176.870 0.093 0.000 1.083 61 L CA 1.032 55.925 54.840 0.087 0.000 0.752 61 L CB -0.425 41.691 42.059 0.095 0.000 0.899 61 L HN 0.237 nan 8.230 nan 0.000 0.433 62 E N 0.301 120.551 120.200 0.084 0.000 2.152 62 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 62 E C 2.054 178.703 176.600 0.082 0.000 0.983 62 E CA 0.893 57.339 56.400 0.076 0.000 0.818 62 E CB 0.049 29.785 29.700 0.059 0.000 0.758 62 E HN 0.428 nan 8.360 nan 0.000 0.467 63 K N 0.788 121.238 120.400 0.083 0.000 2.076 63 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 63 K C 1.486 178.177 176.600 0.153 0.000 1.051 63 K CA 1.105 57.452 56.287 0.100 0.000 0.949 63 K CB 0.194 32.734 32.500 0.066 0.000 0.726 63 K HN -0.130 nan 8.250 nan 0.000 0.443 64 D N 1.130 121.614 120.400 0.140 0.000 2.123 64 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 64 D C 1.831 178.250 176.300 0.198 0.000 0.992 64 D CA 0.821 54.933 54.000 0.186 0.000 0.833 64 D CB -0.156 40.729 40.800 0.141 0.000 0.954 64 D HN 0.143 nan 8.370 nan 0.000 0.455 65 L N 0.866 122.174 121.223 0.143 0.000 1.994 65 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 65 L C 2.127 179.048 176.870 0.085 0.000 1.071 65 L CA 1.918 56.825 54.840 0.113 0.000 0.745 65 L CB -0.951 41.170 42.059 0.103 0.000 0.892 65 L HN -0.015 nan 8.230 nan 0.000 0.431 66 A N -0.945 121.933 122.820 0.097 0.000 1.877 66 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 66 A C 2.291 179.931 177.584 0.093 0.000 1.186 66 A CA 1.951 54.028 52.037 0.067 0.000 0.620 66 A CB -1.247 17.796 19.000 0.072 0.000 0.822 66 A HN 0.546 nan 8.150 nan 0.000 0.443 67 F N 1.477 121.454 119.950 0.046 0.000 2.075 67 F HA -0.196 4.330 4.527 -0.000 0.000 0.297 67 F C 2.185 178.007 175.800 0.036 0.000 1.113 67 F CA 2.171 60.230 58.000 0.098 0.000 1.218 67 F CB -0.324 38.772 39.000 0.160 0.000 0.984 67 F HN 0.216 nan 8.300 nan 0.000 0.472 68 N N 0.561 119.277 118.700 0.027 0.000 2.142 68 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 68 N C 1.926 177.311 175.510 -0.208 0.000 1.023 68 N CA 1.432 54.430 53.050 -0.087 0.000 0.852 68 N CB -0.662 37.914 38.487 0.149 0.000 0.998 68 N HN 0.316 nan 8.380 nan 0.000 0.424 69 L N 1.503 122.621 121.223 -0.174 0.000 2.056 69 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 69 L C 2.173 178.873 176.870 -0.284 0.000 1.078 69 L CA 1.367 56.055 54.840 -0.253 0.000 0.749 69 L CB -0.927 41.003 42.059 -0.215 0.000 0.901 69 L HN 0.073 nan 8.230 nan 0.000 0.433 70 A N -0.592 122.048 122.820 -0.300 0.000 1.933 70 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 70 A C 2.333 179.553 177.584 -0.606 0.000 1.175 70 A CA 1.442 53.257 52.037 -0.370 0.000 0.628 70 A CB -1.500 17.341 19.000 -0.265 0.000 0.814 70 A HN 0.515 nan 8.150 nan 0.000 0.444 71 G N -1.514 106.746 108.800 -0.900 0.000 2.422 71 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 71 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 71 G C 1.553 176.076 174.900 -0.628 0.000 1.146 71 G CA 1.197 45.396 45.100 -1.501 0.000 0.769 71 G HN 0.802 nan 8.290 nan 0.000 0.547 72 H N -0.233 118.578 119.070 -0.431 0.000 2.326 72 H HA -0.040 4.515 4.556 -0.001 0.000 0.301 72 H C 2.623 177.855 175.328 -0.160 0.000 1.081 72 H CA 1.173 57.152 56.048 -0.114 0.000 1.334 72 H CB 0.210 29.912 29.762 -0.100 0.000 1.385 72 H HN 0.171 nan 8.280 nan 0.000 0.504 73 V N 1.775 121.466 119.914 -0.371 0.000 2.295 73 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 73 V C 2.137 177.981 176.094 -0.416 0.000 1.049 73 V CA 1.963 64.027 62.300 -0.393 0.000 1.024 73 V CB -0.535 31.096 31.823 -0.321 0.000 0.648 73 V HN 0.531 nan 8.190 nan 0.000 0.447 74 N N -0.114 118.216 118.700 -0.616 0.000 2.069 74 N HA -0.171 4.569 4.740 -0.001 0.000 0.191 74 N C 1.756 176.753 175.510 -0.855 0.000 1.031 74 N CA 1.803 54.266 53.050 -0.979 0.000 0.852 74 N CB -0.531 36.877 38.487 -1.798 0.000 1.018 74 N HN 0.646 nan 8.380 nan 0.000 0.423 75 H N -0.315 118.364 119.070 -0.652 0.000 2.428 75 H HA 0.177 4.732 4.556 -0.001 0.000 0.296 75 H C 2.092 177.007 175.328 -0.689 0.000 1.062 75 H CA 1.226 56.826 56.048 -0.747 0.000 1.350 75 H CB 0.035 29.160 29.762 -1.062 0.000 1.403 75 H HN 0.098 nan 8.280 nan 0.000 0.533 76 S N -0.209 115.390 115.700 -0.169 0.000 2.368 76 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 76 S C 2.348 176.973 174.600 0.042 0.000 1.030 76 S CA 1.211 59.487 58.200 0.128 0.000 0.999 76 S CB -0.222 63.017 63.200 0.064 0.000 0.844 76 S HN 0.162 nan 8.310 nan 0.000 0.459 77 V N 1.109 120.984 119.914 -0.064 0.000 2.379 77 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 77 V C 1.889 178.030 176.094 0.078 0.000 1.044 77 V CA 1.481 63.783 62.300 0.003 0.000 1.036 77 V CB -0.754 31.045 31.823 -0.040 0.000 0.664 77 V HN 0.442 nan 8.190 nan 0.000 0.453 78 F N 0.345 120.182 119.950 -0.188 0.000 2.091 78 F HA -0.222 4.304 4.527 -0.001 0.000 0.299 78 F C 2.075 177.924 175.800 0.082 0.000 1.103 78 F CA 1.492 59.428 58.000 -0.107 0.000 1.228 78 F CB -0.597 38.221 39.000 -0.304 0.000 0.984 78 F HN 0.204 nan 8.300 nan 0.000 0.477 79 W N 0.611 122.012 121.300 0.169 0.000 2.355 79 W HA -0.167 4.492 4.660 -0.001 0.000 0.309 79 W C 2.403 178.963 176.519 0.069 0.000 1.206 79 W CA 0.904 58.292 57.345 0.071 0.000 1.284 79 W CB -0.518 29.000 29.460 0.097 0.000 1.145 79 W HN -0.149 nan 8.180 nan 0.000 0.502 80 K N 0.177 120.745 120.400 0.280 0.000 2.288 80 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 80 K C 1.299 177.964 176.600 0.109 0.000 1.048 80 K CA 0.819 57.210 56.287 0.174 0.000 0.956 80 K CB -0.357 32.220 32.500 0.129 0.000 0.746 80 K HN 0.088 nan 8.250 nan 0.000 0.461 81 N N 0.397 119.143 118.700 0.078 0.000 2.550 81 N HA 0.007 4.746 4.740 -0.001 0.000 0.186 81 N C 0.295 175.729 175.510 -0.127 0.000 1.110 81 N CA 0.809 53.852 53.050 -0.013 0.000 0.912 81 N CB 0.157 38.687 38.487 0.071 0.000 0.968 81 N HN 0.206 nan 8.380 nan 0.000 0.448 82 M N -0.582 118.992 119.600 -0.044 0.000 2.664 82 M HA 0.654 5.133 4.480 -0.001 0.000 0.314 82 M C -0.789 175.465 176.300 -0.076 0.000 1.200 82 M CA -0.832 54.383 55.300 -0.141 0.000 0.916 82 M CB 2.656 35.174 32.600 -0.137 0.000 1.717 82 M HN -0.144 nan 8.290 nan 0.000 0.470 83 A N 1.597 124.272 122.820 -0.242 0.000 2.605 83 A HA 0.811 5.130 4.320 -0.001 0.000 0.294 83 A C -2.957 174.466 177.584 -0.268 0.000 1.062 83 A CA -1.254 50.644 52.037 -0.232 0.000 0.682 83 A CB 1.210 20.158 19.000 -0.087 0.000 1.278 83 A HN 0.498 nan 8.150 nan 0.000 0.410 84 P HA 0.048 nan 4.420 nan 0.000 0.266 84 P C -0.491 176.762 177.300 -0.078 0.000 1.195 84 P CA 0.105 63.120 63.100 -0.140 0.000 0.768 84 P CB 0.465 32.109 31.700 -0.093 0.000 0.838 85 K N 1.741 122.125 120.400 -0.027 0.000 2.484 85 K HA 0.160 4.480 4.320 -0.001 0.000 0.280 85 K C 1.294 177.896 176.600 0.002 0.000 1.013 85 K CA 1.101 57.376 56.287 -0.021 0.000 1.029 85 K CB -0.602 31.928 32.500 0.049 0.000 0.902 85 K HN 0.791 nan 8.250 nan 0.000 0.481 86 G N 2.089 110.883 108.800 -0.010 0.000 2.234 86 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.235 86 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.235 86 G C 0.812 175.709 174.900 -0.004 0.000 0.997 86 G CA 0.368 45.468 45.100 0.001 0.000 0.623 86 G HN 0.591 nan 8.290 nan 0.000 0.514 87 S N 0.452 116.143 115.700 -0.014 0.000 2.558 87 S HA 0.659 5.128 4.470 -0.001 0.000 0.217 87 S C 0.834 175.429 174.600 -0.007 0.000 0.975 87 S CA 1.332 59.526 58.200 -0.010 0.000 0.912 87 S CB 0.304 63.495 63.200 -0.015 0.000 0.776 87 S HN 1.759 nan 8.310 nan 0.000 0.526 88 A N 1.377 124.190 122.820 -0.011 0.000 2.594 88 A HA 0.728 5.047 4.320 -0.001 0.000 0.291 88 A C -3.128 174.474 177.584 0.031 0.000 1.105 88 A CA -1.761 50.280 52.037 0.007 0.000 0.694 88 A CB 0.248 19.240 19.000 -0.014 0.000 1.291 88 A HN 0.005 nan 8.150 nan 0.000 0.410 89 P HA 0.173 nan 4.420 nan 0.000 0.267 89 P C 0.149 177.533 177.300 0.139 0.000 1.200 89 P CA 0.053 63.189 63.100 0.061 0.000 0.772 89 P CB 0.578 32.301 31.700 0.039 0.000 0.855 90 E N 1.462 121.679 120.200 0.028 0.000 2.435 90 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 90 E C 0.460 176.999 176.600 -0.101 0.000 1.029 90 E CA 0.774 57.198 56.400 0.039 0.000 0.865 90 E CB 0.320 30.005 29.700 -0.025 0.000 0.833 90 E HN 0.430 nan 8.360 nan 0.000 0.510 91 R N 0.063 120.324 120.500 -0.399 0.000 2.739 91 R HA 0.366 4.705 4.340 -0.001 0.000 0.271 91 R C -2.787 172.848 176.300 -1.108 0.000 1.010 91 R CA -1.997 53.471 56.100 -1.055 0.000 0.897 91 R CB 2.136 31.920 30.300 -0.860 0.000 1.236 91 R HN -0.161 nan 8.270 nan 0.000 0.466 92 P HA 0.142 nan 4.420 nan 0.000 0.279 92 P C -0.790 176.200 177.300 -0.517 0.000 1.239 92 P CA -0.148 62.420 63.100 -0.887 0.000 0.789 92 P CB 1.164 32.285 31.700 -0.965 0.000 0.933 93 T N -1.445 112.940 114.554 -0.281 0.000 2.831 93 T HA 0.549 4.899 4.350 -0.001 0.000 0.287 93 T C -0.272 174.364 174.700 -0.106 0.000 1.070 93 T CA -0.611 61.375 62.100 -0.190 0.000 1.010 93 T CB 0.900 69.681 68.868 -0.146 0.000 1.264 93 T HN 0.393 nan 8.240 nan 0.000 0.532 94 D N 0.441 120.797 120.400 -0.075 0.000 3.452 94 D HA -0.223 4.417 4.640 -0.001 0.000 0.164 94 D C 1.130 177.427 176.300 -0.006 0.000 1.074 94 D CA 1.680 55.663 54.000 -0.028 0.000 1.069 94 D CB -0.888 39.911 40.800 -0.002 0.000 0.527 94 D HN 0.735 nan 8.370 nan 0.000 0.558 95 E N -0.425 119.809 120.200 0.056 0.000 2.038 95 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 95 E C 1.887 178.534 176.600 0.079 0.000 1.000 95 E CA 1.117 57.602 56.400 0.140 0.000 0.803 95 E CB -0.248 29.612 29.700 0.266 0.000 0.750 95 E HN 0.393 nan 8.360 nan 0.000 0.448 96 L N 0.443 121.661 121.223 -0.008 0.000 2.017 96 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 96 L C 2.120 178.859 176.870 -0.219 0.000 1.073 96 L CA 2.378 57.056 54.840 -0.270 0.000 0.745 96 L CB -1.051 40.928 42.059 -0.132 0.000 0.894 96 L HN 0.203 nan 8.230 nan 0.000 0.432 97 G N -1.176 107.520 108.800 -0.173 0.000 2.440 97 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 97 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 97 G C 1.587 176.415 174.900 -0.120 0.000 1.154 97 G CA 0.855 45.838 45.100 -0.194 0.000 0.767 97 G HN 0.648 nan 8.290 nan 0.000 0.552 98 A N 1.058 123.828 122.820 -0.083 0.000 1.898 98 A HA 0.336 4.656 4.320 -0.001 0.000 0.216 98 A C 2.806 180.348 177.584 -0.070 0.000 1.181 98 A CA 2.113 54.114 52.037 -0.059 0.000 0.620 98 A CB -0.722 18.262 19.000 -0.026 0.000 0.819 98 A HN 0.751 nan 8.150 nan 0.000 0.442 99 A N 0.029 122.816 122.820 -0.055 0.000 1.902 99 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 99 A C 2.106 179.727 177.584 0.061 0.000 1.181 99 A CA 1.493 53.519 52.037 -0.019 0.000 0.623 99 A CB -0.596 18.395 19.000 -0.015 0.000 0.818 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N -0.204 120.420 120.570 0.090 0.000 2.226 100 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 100 I C 1.791 178.062 176.117 0.258 0.000 1.100 100 I CA 1.435 62.901 61.300 0.277 0.000 1.374 100 I CB -0.431 37.629 38.000 0.100 0.000 1.057 100 I HN 0.240 nan 8.210 nan 0.000 0.413 101 D N 0.475 120.916 120.400 0.067 0.000 2.144 101 D HA -0.213 4.426 4.640 -0.001 0.000 0.199 101 D C 2.022 178.302 176.300 -0.033 0.000 0.984 101 D CA 1.099 55.116 54.000 0.028 0.000 0.834 101 D CB -0.110 40.673 40.800 -0.028 0.000 0.955 101 D HN 0.414 nan 8.370 nan 0.000 0.465 102 E N -0.681 119.414 120.200 -0.175 0.000 2.047 102 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 102 E C 1.231 177.573 176.600 -0.430 0.000 0.987 102 E CA 0.819 56.978 56.400 -0.402 0.000 0.799 102 E CB 0.004 29.266 29.700 -0.730 0.000 0.752 102 E HN 0.194 nan 8.360 nan 0.000 0.449 103 F N -1.484 118.466 119.950 -0.000 0.000 2.749 103 F HA 0.201 4.727 4.527 -0.001 0.000 0.300 103 F C 0.863 176.344 175.800 -0.531 0.000 1.103 103 F CA 0.164 58.014 58.000 -0.250 0.000 1.342 103 F CB 0.377 39.182 39.000 -0.325 0.000 1.098 103 F HN 0.017 nan 8.300 nan 0.000 0.586 104 F N -1.625 118.408 119.950 0.139 0.000 2.880 104 F HA 0.451 4.978 4.527 -0.001 0.000 0.346 104 F C 1.855 177.675 175.800 0.034 0.000 1.054 104 F CA 0.332 58.387 58.000 0.091 0.000 1.151 104 F CB 0.538 39.592 39.000 0.089 0.000 1.066 104 F HN -0.023 nan 8.300 nan 0.000 0.566 105 G N 0.735 109.626 108.800 0.151 0.000 2.527 105 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 105 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 105 G C 0.302 175.241 174.900 0.064 0.000 1.177 105 G CA 0.235 45.380 45.100 0.074 0.000 0.695 105 G HN 0.829 nan 8.290 nan 0.000 0.517 106 S N -1.432 114.324 115.700 0.093 0.000 2.611 106 S HA 0.625 5.094 4.470 -0.001 0.000 0.268 106 S C 0.253 174.883 174.600 0.051 0.000 1.156 106 S CA 0.361 58.594 58.200 0.055 0.000 0.817 106 S CB 1.069 64.280 63.200 0.019 0.000 1.122 106 S HN 1.299 nan 8.310 nan 0.000 0.466 107 F N 1.664 121.531 119.950 -0.138 0.000 2.171 107 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 107 F C 1.477 177.133 175.800 -0.239 0.000 1.090 107 F CA 1.981 59.840 58.000 -0.235 0.000 1.293 107 F CB -0.740 38.077 39.000 -0.306 0.000 1.013 107 F HN 0.726 nan 8.300 nan 0.000 0.486 108 D N -0.073 120.159 120.400 -0.280 0.000 2.144 108 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 108 D C 1.903 178.028 176.300 -0.292 0.000 0.984 108 D CA 1.237 55.023 54.000 -0.356 0.000 0.834 108 D CB -0.272 40.426 40.800 -0.170 0.000 0.955 108 D HN 0.208 nan 8.370 nan 0.000 0.465 109 N N -0.140 118.467 118.700 -0.155 0.000 2.142 109 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 109 N C 1.631 177.097 175.510 -0.074 0.000 1.023 109 N CA 0.492 53.511 53.050 -0.052 0.000 0.852 109 N CB -0.249 38.274 38.487 0.060 0.000 0.998 109 N HN 0.171 nan 8.380 nan 0.000 0.424 110 M N 1.234 120.700 119.600 -0.222 0.000 2.117 110 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 110 M C 1.487 177.587 176.300 -0.333 0.000 1.065 110 M CA 1.537 56.548 55.300 -0.482 0.000 1.114 110 M CB -0.339 31.781 32.600 -0.800 0.000 1.361 110 M HN 0.005 nan 8.290 nan 0.000 0.408 111 K N -0.165 119.904 120.400 -0.553 0.000 2.057 111 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 111 K C 2.017 178.534 176.600 -0.139 0.000 1.049 111 K CA 1.535 57.478 56.287 -0.573 0.000 0.931 111 K CB -0.235 31.578 32.500 -1.144 0.000 0.714 111 K HN 0.444 nan 8.250 nan 0.000 0.440 112 A N 1.194 123.924 122.820 -0.149 0.000 1.902 112 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 112 A C 2.100 179.723 177.584 0.065 0.000 1.181 112 A CA 1.603 53.624 52.037 -0.028 0.000 0.623 112 A CB -0.535 18.439 19.000 -0.045 0.000 0.818 112 A HN 0.385 nan 8.150 nan 0.000 0.443 113 Q N -1.864 117.988 119.800 0.087 0.000 2.079 113 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 113 Q C 1.871 177.976 176.000 0.175 0.000 0.974 113 Q CA 1.694 57.580 55.803 0.138 0.000 0.840 113 Q CB -0.257 28.605 28.738 0.206 0.000 0.898 113 Q HN 0.634 nan 8.270 nan 0.000 0.430 114 F N 0.696 120.698 119.950 0.086 0.000 2.134 114 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 114 F C 2.099 177.984 175.800 0.143 0.000 1.097 114 F CA 1.878 59.963 58.000 0.142 0.000 1.264 114 F CB -0.321 38.850 39.000 0.284 0.000 1.001 114 F HN 0.039 nan 8.300 nan 0.000 0.479 115 T N 0.246 115.063 114.554 0.438 0.000 2.777 115 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 115 T C 2.217 176.967 174.700 0.083 0.000 1.040 115 T CA 1.218 63.496 62.100 0.298 0.000 1.141 115 T CB -0.734 68.331 68.868 0.327 0.000 0.868 115 T HN 0.341 nan 8.240 nan 0.000 0.444 116 A N 1.481 124.341 122.820 0.067 0.000 1.902 116 A HA 0.154 4.474 4.320 -0.001 0.000 0.217 116 A C 2.620 180.190 177.584 -0.024 0.000 1.181 116 A CA 1.793 53.842 52.037 0.020 0.000 0.623 116 A CB -1.041 17.978 19.000 0.032 0.000 0.818 116 A HN 0.502 nan 8.150 nan 0.000 0.443 117 A N -0.342 122.445 122.820 -0.056 0.000 1.969 117 A HA 0.223 4.542 4.320 -0.001 0.000 0.218 117 A C 2.442 179.921 177.584 -0.174 0.000 1.169 117 A CA 1.885 53.854 52.037 -0.113 0.000 0.635 117 A CB -0.811 18.087 19.000 -0.171 0.000 0.810 117 A HN 0.967 nan 8.150 nan 0.000 0.445 118 A N -0.309 122.369 122.820 -0.237 0.000 1.897 118 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 118 A C 2.387 179.872 177.584 -0.166 0.000 1.181 118 A CA 2.267 54.145 52.037 -0.263 0.000 0.620 118 A CB -1.160 17.649 19.000 -0.319 0.000 0.821 118 A HN 0.724 nan 8.150 nan 0.000 0.443 119 T N -3.555 110.930 114.554 -0.114 0.000 3.067 119 T HA 0.176 4.525 4.350 -0.001 0.000 0.261 119 T C 1.559 176.220 174.700 -0.065 0.000 1.110 119 T CA 1.160 63.205 62.100 -0.092 0.000 1.113 119 T CB -0.126 68.701 68.868 -0.067 0.000 0.917 119 T HN 0.352 nan 8.240 nan 0.000 0.499 120 G N 1.066 109.834 108.800 -0.054 0.000 2.985 120 G HA2 0.310 4.269 3.960 -0.001 0.000 0.209 120 G HA3 0.310 4.269 3.960 -0.001 0.000 0.209 120 G C 0.484 175.363 174.900 -0.036 0.000 1.165 120 G CA -0.564 44.515 45.100 -0.036 0.000 0.776 120 G HN 0.568 nan 8.290 nan 0.000 0.541 121 I N 1.124 121.667 120.570 -0.045 0.000 2.741 121 I HA -0.032 4.137 4.170 -0.001 0.000 0.288 121 I C 0.215 176.280 176.117 -0.086 0.000 1.192 121 I CA 0.469 61.743 61.300 -0.043 0.000 1.426 121 I CB 0.690 38.666 38.000 -0.041 0.000 1.367 121 I HN 0.110 nan 8.210 nan 0.000 0.563 122 Q N 5.800 125.519 119.800 -0.133 0.000 2.503 122 Q HA 0.501 4.840 4.340 -0.001 0.000 0.227 122 Q C 0.428 176.292 176.000 -0.227 0.000 1.109 122 Q CA -0.222 55.481 55.803 -0.166 0.000 0.922 122 Q CB 1.159 29.793 28.738 -0.173 0.000 1.249 122 Q HN 0.960 nan 8.270 nan 0.000 0.530 123 G N 0.815 109.496 108.800 -0.199 0.000 2.396 123 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.254 123 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.254 123 G C -0.703 174.009 174.900 -0.313 0.000 1.248 123 G CA -1.008 43.939 45.100 -0.254 0.000 1.033 123 G HN 0.390 nan 8.290 nan 0.000 0.502 124 S N -0.069 115.334 115.700 -0.495 0.000 2.592 124 S HA 0.756 5.225 4.470 -0.001 0.000 0.271 124 S C 0.759 175.069 174.600 -0.483 0.000 1.326 124 S CA 0.840 58.542 58.200 -0.831 0.000 1.024 124 S CB 1.112 63.210 63.200 -1.837 0.000 0.921 124 S HN 2.140 nan 8.310 nan 0.000 0.527 125 G N 0.361 108.965 108.800 -0.327 0.000 2.340 125 G HA2 0.499 4.458 3.960 -0.001 0.000 0.299 125 G HA3 0.499 4.458 3.960 -0.001 0.000 0.299 125 G C -2.594 172.337 174.900 0.051 0.000 1.291 125 G CA -0.896 44.278 45.100 0.124 0.000 0.841 125 G HN 0.557 nan 8.290 nan 0.000 0.500 126 W N -0.369 120.958 121.300 0.046 0.000 3.032 126 W HA 0.739 5.398 4.660 -0.001 0.000 0.335 126 W C 0.069 176.341 176.519 -0.411 0.000 1.154 126 W CA -0.475 56.756 57.345 -0.190 0.000 1.204 126 W CB 2.447 31.766 29.460 -0.235 0.000 1.416 126 W HN 0.876 nan 8.180 nan 0.000 0.521 127 A N 1.875 124.499 122.820 -0.327 0.000 2.292 127 A HA 0.740 5.059 4.320 -0.001 0.000 0.319 127 A C -0.607 176.615 177.584 -0.604 0.000 1.206 127 A CA -0.447 51.179 52.037 -0.686 0.000 0.835 127 A CB 1.293 19.590 19.000 -1.170 0.000 1.164 127 A HN 0.417 nan 8.150 nan 0.000 0.505 128 S N 1.649 117.029 115.700 -0.534 0.000 2.547 128 S HA 0.569 5.038 4.470 -0.001 0.000 0.281 128 S C -1.506 173.160 174.600 0.110 0.000 1.118 128 S CA -0.472 57.592 58.200 -0.227 0.000 0.947 128 S CB 0.980 63.724 63.200 -0.760 0.000 1.053 128 S HN 0.932 nan 8.310 nan 0.000 0.482 129 L N 6.706 128.145 121.223 0.361 0.000 2.262 129 L HA 0.749 5.089 4.340 -0.001 0.000 0.288 129 L C -0.537 176.508 176.870 0.291 0.000 1.035 129 L CA -0.271 54.796 54.840 0.379 0.000 0.820 129 L CB 1.051 43.349 42.059 0.397 0.000 1.204 129 L HN 0.558 nan 8.230 nan 0.000 0.424 130 V N 2.216 122.294 119.914 0.273 0.000 3.046 130 V HA 0.591 4.710 4.120 -0.001 0.000 0.316 130 V C -0.998 175.281 176.094 0.309 0.000 1.104 130 V CA -0.924 61.537 62.300 0.270 0.000 1.006 130 V CB 1.884 33.834 31.823 0.211 0.000 1.058 130 V HN 0.890 nan 8.190 nan 0.000 0.440 131 W N 3.262 124.650 121.300 0.145 0.000 2.361 131 W HA 0.494 5.153 4.660 -0.001 0.000 0.309 131 W C -1.106 175.447 176.519 0.058 0.000 1.122 131 W CA -0.160 57.259 57.345 0.123 0.000 1.208 131 W CB 1.680 31.234 29.460 0.158 0.000 1.246 131 W HN 0.911 nan 8.180 nan 0.000 0.490 132 D N 8.739 128.716 120.400 -0.706 0.000 2.396 132 D HA 0.183 4.823 4.640 -0.001 0.000 0.225 132 D C -1.253 174.545 176.300 -0.836 0.000 1.121 132 D CA -2.464 51.189 54.000 -0.579 0.000 0.853 132 D CB 1.727 42.255 40.800 -0.453 0.000 1.043 132 D HN 0.140 nan 8.370 nan 0.000 0.500 133 P HA -0.074 nan 4.420 nan 0.000 0.221 133 P C 0.670 177.888 177.300 -0.136 0.000 1.150 133 P CA 0.233 63.241 63.100 -0.153 0.000 0.800 133 P CB 0.385 32.127 31.700 0.071 0.000 0.787 134 L N -0.195 120.931 121.223 -0.163 0.000 2.556 134 L HA 0.585 4.925 4.340 -0.001 0.000 0.245 134 L C 0.823 177.592 176.870 -0.168 0.000 1.174 134 L CA 0.180 54.949 54.840 -0.118 0.000 1.117 134 L CB -0.364 41.646 42.059 -0.082 0.000 1.409 134 L HN 0.153 nan 8.230 nan 0.000 0.411 135 G N 0.865 109.544 108.800 -0.201 0.000 3.468 135 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.219 135 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.219 135 G C -0.020 174.703 174.900 -0.294 0.000 0.968 135 G CA -0.302 44.664 45.100 -0.224 0.000 0.851 135 G HN 0.155 nan 8.290 nan 0.000 0.524 136 K N 0.484 120.624 120.400 -0.432 0.000 3.653 136 K HA -0.194 4.125 4.320 -0.001 0.000 0.275 136 K C 0.384 176.546 176.600 -0.731 0.000 0.962 136 K CA 1.863 57.852 56.287 -0.495 0.000 0.773 136 K CB -1.742 30.781 32.500 0.039 0.000 1.463 136 K HN 1.200 nan 8.250 nan 0.000 0.450 137 R N -1.407 118.285 120.500 -1.347 0.000 2.733 137 R HA 0.662 5.002 4.340 -0.001 0.000 0.272 137 R C -0.615 175.065 176.300 -1.033 0.000 1.029 137 R CA -1.171 54.043 56.100 -1.476 0.000 0.888 137 R CB 1.108 30.607 30.300 -1.335 0.000 1.251 137 R HN 0.036 nan 8.270 nan 0.000 0.464 138 I N 1.403 121.494 120.570 -0.798 0.000 2.336 138 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 138 I C -0.575 175.511 176.117 -0.053 0.000 0.991 138 I CA -0.649 60.638 61.300 -0.023 0.000 1.227 138 I CB 1.639 39.916 38.000 0.462 0.000 1.366 138 I HN 0.624 nan 8.210 nan 0.000 0.466 139 N N 2.652 121.398 118.700 0.077 0.000 2.469 139 N HA 0.584 5.324 4.740 -0.001 0.000 0.286 139 N C -0.970 174.721 175.510 0.303 0.000 1.275 139 N CA -0.795 52.322 53.050 0.112 0.000 0.790 139 N CB 2.134 40.609 38.487 -0.019 0.000 1.446 139 N HN 0.557 nan 8.380 nan 0.000 0.501 140 T N -0.772 113.957 114.554 0.292 0.000 2.823 140 T HA 0.652 5.002 4.350 -0.001 0.000 0.279 140 T C -0.594 174.164 174.700 0.097 0.000 0.998 140 T CA -0.694 61.549 62.100 0.239 0.000 0.994 140 T CB 0.512 69.543 68.868 0.270 0.000 0.960 140 T HN 0.193 nan 8.240 nan 0.000 0.448 141 L N 1.801 123.032 121.223 0.014 0.000 2.354 141 L HA 0.562 4.902 4.340 -0.001 0.000 0.264 141 L C -0.208 176.589 176.870 -0.121 0.000 1.008 141 L CA -0.989 53.854 54.840 0.006 0.000 0.819 141 L CB 2.596 44.748 42.059 0.156 0.000 1.339 141 L HN 0.690 nan 8.230 nan 0.000 0.420 142 Q N 2.052 121.835 119.800 -0.027 0.000 2.413 142 Q HA 0.394 4.733 4.340 -0.001 0.000 0.258 142 Q C -1.454 174.615 176.000 0.115 0.000 1.037 142 Q CA -0.704 55.084 55.803 -0.024 0.000 0.764 142 Q CB 0.829 29.583 28.738 0.027 0.000 1.217 142 Q HN 0.321 nan 8.270 nan 0.000 0.490 143 F N 2.441 122.390 119.950 -0.002 0.000 2.429 143 F HA 0.232 4.759 4.527 -0.001 0.000 0.348 143 F C -0.040 175.878 175.800 0.197 0.000 1.109 143 F CA -0.572 57.436 58.000 0.013 0.000 1.232 143 F CB 0.197 39.269 39.000 0.120 0.000 1.157 143 F HN 0.390 nan 8.300 nan 0.000 0.564 144 Y N 2.052 122.513 120.300 0.269 0.000 2.330 144 Y HA 0.290 4.839 4.550 -0.001 0.000 0.336 144 Y C 0.871 176.888 175.900 0.194 0.000 1.036 144 Y CA -1.382 56.803 58.100 0.141 0.000 1.125 144 Y CB 0.407 38.903 38.460 0.061 0.000 1.194 144 Y HN 0.644 nan 8.280 nan 0.000 0.469 145 D N 0.548 121.121 120.400 0.288 0.000 4.134 145 D HA -0.338 4.302 4.640 -0.001 0.000 0.141 145 D C 0.783 177.455 176.300 0.620 0.000 0.779 145 D CA 2.333 56.533 54.000 0.333 0.000 1.126 145 D CB -0.593 40.419 40.800 0.354 0.000 0.523 145 D HN 0.915 nan 8.370 nan 0.000 0.513 146 H N -0.588 118.818 119.070 0.560 0.000 3.067 146 H HA 0.153 4.709 4.556 -0.001 0.000 0.241 146 H C 1.281 176.553 175.328 -0.093 0.000 0.961 146 H CA 0.499 56.666 56.048 0.197 0.000 1.123 146 H CB 0.576 30.241 29.762 -0.162 0.000 1.448 146 H HN 0.222 nan 8.280 nan 0.000 0.457 147 Q N 1.037 120.902 119.800 0.109 0.000 2.179 147 Q HA 0.185 4.524 4.340 -0.001 0.000 0.213 147 Q C -0.701 175.239 176.000 -0.100 0.000 0.833 147 Q CA -0.093 55.670 55.803 -0.065 0.000 0.990 147 Q CB 0.386 29.144 28.738 0.033 0.000 1.132 147 Q HN 0.252 nan 8.270 nan 0.000 0.493 148 N N 1.684 120.348 118.700 -0.059 0.000 2.362 148 N HA 0.240 4.979 4.740 -0.001 0.000 0.299 148 N C -0.388 174.968 175.510 -0.258 0.000 1.170 148 N CA -0.442 52.559 53.050 -0.081 0.000 0.825 148 N CB 0.941 39.488 38.487 0.100 0.000 1.299 148 N HN 0.222 nan 8.380 nan 0.000 0.502 149 N N -0.079 118.441 118.700 -0.300 0.000 2.780 149 N HA -0.177 4.563 4.740 -0.001 0.000 0.247 149 N C -1.445 173.935 175.510 -0.216 0.000 1.076 149 N CA 0.238 53.056 53.050 -0.386 0.000 0.688 149 N CB -0.995 36.927 38.487 -0.941 0.000 0.957 149 N HN 0.580 nan 8.380 nan 0.000 0.551 150 L N -2.575 118.525 121.223 -0.206 0.000 2.506 150 L HA 0.823 5.162 4.340 -0.001 0.000 0.257 150 L C -2.822 173.970 176.870 -0.129 0.000 0.964 150 L CA -1.435 53.310 54.840 -0.157 0.000 0.836 150 L CB 1.495 43.340 42.059 -0.357 0.000 1.384 150 L HN -0.248 nan 8.230 nan 0.000 0.410 151 P HA 0.527 nan 4.420 nan 0.000 0.277 151 P C -0.598 176.661 177.300 -0.068 0.000 1.240 151 P CA -0.300 62.760 63.100 -0.065 0.000 0.798 151 P CB 1.309 32.979 31.700 -0.050 0.000 0.979 152 A N 1.407 124.192 122.820 -0.059 0.000 2.445 152 A HA 0.474 4.794 4.320 -0.001 0.000 0.242 152 A C 1.388 178.953 177.584 -0.031 0.000 1.075 152 A CA 0.585 52.592 52.037 -0.050 0.000 0.777 152 A CB -0.945 18.032 19.000 -0.039 0.000 1.013 152 A HN 0.914 nan 8.150 nan 0.000 0.493 153 G N 0.991 109.781 108.800 -0.018 0.000 2.195 153 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 153 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 153 G C 0.504 175.423 174.900 0.031 0.000 0.984 153 G CA 0.324 45.429 45.100 0.008 0.000 0.633 153 G HN 1.252 nan 8.290 nan 0.000 0.525 154 S N 0.658 116.369 115.700 0.019 0.000 2.525 154 S HA 0.466 4.936 4.470 -0.001 0.000 0.285 154 S C 0.550 175.214 174.600 0.106 0.000 1.283 154 S CA 0.204 58.441 58.200 0.060 0.000 1.072 154 S CB 0.698 63.937 63.200 0.065 0.000 0.867 154 S HN 0.394 nan 8.310 nan 0.000 0.492 155 I N 6.200 126.878 120.570 0.179 0.000 2.328 155 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 155 I C -2.063 174.184 176.117 0.217 0.000 1.012 155 I CA -2.533 58.884 61.300 0.196 0.000 1.195 155 I CB 1.367 39.522 38.000 0.259 0.000 1.350 155 I HN 0.326 nan 8.210 nan 0.000 0.464 156 P HA 0.104 nan 4.420 nan 0.000 0.271 156 P C 0.066 177.468 177.300 0.170 0.000 1.220 156 P CA 0.069 63.265 63.100 0.159 0.000 0.768 156 P CB 1.601 33.356 31.700 0.090 0.000 0.848 157 L N 2.297 123.645 121.223 0.210 0.000 2.433 157 L HA 0.289 4.629 4.340 -0.001 0.000 0.200 157 L C 0.775 177.753 176.870 0.181 0.000 1.059 157 L CA 0.398 55.370 54.840 0.221 0.000 0.835 157 L CB 0.006 42.242 42.059 0.295 0.000 1.076 157 L HN 0.275 nan 8.230 nan 0.000 0.481 158 L N 0.222 121.567 121.223 0.203 0.000 2.464 158 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 158 L C -1.504 175.541 176.870 0.292 0.000 0.965 158 L CA -0.047 54.909 54.840 0.195 0.000 0.833 158 L CB 1.999 44.128 42.059 0.117 0.000 1.296 158 L HN 0.048 nan 8.230 nan 0.000 0.405 159 Q N 4.133 124.136 119.800 0.337 0.000 2.359 159 Q HA 0.621 4.960 4.340 -0.001 0.000 0.274 159 Q C -1.823 174.415 176.000 0.397 0.000 1.074 159 Q CA -0.975 55.029 55.803 0.334 0.000 0.810 159 Q CB 3.254 32.085 28.738 0.155 0.000 1.342 159 Q HN 0.586 nan 8.270 nan 0.000 0.427 160 L N 1.888 123.167 121.223 0.095 0.000 2.376 160 L HA 0.401 4.741 4.340 -0.001 0.000 0.275 160 L C -1.148 175.341 176.870 -0.634 0.000 0.987 160 L CA -0.379 54.186 54.840 -0.459 0.000 0.828 160 L CB 1.561 43.020 42.059 -0.999 0.000 1.249 160 L HN 0.486 nan 8.230 nan 0.000 0.409 161 D N 5.227 124.884 120.400 -1.237 0.000 2.338 161 D HA 0.144 4.784 4.640 -0.001 0.000 0.255 161 D C 0.402 176.272 176.300 -0.717 0.000 1.237 161 D CA 0.034 52.987 54.000 -1.745 0.000 0.883 161 D CB 0.824 40.507 40.800 -1.862 0.000 1.087 161 D HN 0.475 nan 8.370 nan 0.000 0.485 162 M N 2.891 122.138 119.600 -0.589 0.000 2.419 162 M HA 0.126 4.606 4.480 -0.001 0.000 0.252 162 M C -0.516 175.766 176.300 -0.029 0.000 1.143 162 M CA -0.461 54.752 55.300 -0.144 0.000 0.985 162 M CB -0.655 31.846 32.600 -0.165 0.000 1.489 162 M HN 0.327 nan 8.290 nan 0.000 0.484 163 W N 1.699 122.672 121.300 -0.544 0.000 2.170 163 W HA 0.101 4.761 4.660 -0.001 0.000 0.336 163 W C 1.492 177.581 176.519 -0.717 0.000 1.283 163 W CA 0.006 56.998 57.345 -0.589 0.000 1.224 163 W CB 0.350 29.300 29.460 -0.850 0.000 1.132 163 W HN 0.305 nan 8.180 nan 0.000 0.571 164 E N 0.511 120.427 120.200 -0.473 0.000 2.160 164 E HA -0.293 4.057 4.350 -0.001 0.000 0.195 164 E C 1.936 178.065 176.600 -0.784 0.000 0.991 164 E CA 1.664 57.559 56.400 -0.841 0.000 0.810 164 E CB -0.263 29.140 29.700 -0.496 0.000 0.742 164 E HN 0.627 nan 8.360 nan 0.000 0.466 165 H N -0.638 118.209 119.070 -0.371 0.000 2.521 165 H HA 0.135 4.690 4.556 -0.001 0.000 0.286 165 H C 1.783 176.848 175.328 -0.438 0.000 1.034 165 H CA 0.857 56.691 56.048 -0.357 0.000 1.278 165 H CB -0.000 29.501 29.762 -0.435 0.000 1.386 165 H HN 0.124 nan 8.280 nan 0.000 0.567 166 A N 0.884 123.360 122.820 -0.575 0.000 2.119 166 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 166 A C 1.504 178.946 177.584 -0.237 0.000 1.152 166 A CA 0.864 52.701 52.037 -0.334 0.000 0.708 166 A CB -0.563 18.281 19.000 -0.259 0.000 0.805 166 A HN 0.625 nan 8.150 nan 0.000 0.460 167 F N -6.724 113.004 119.950 -0.370 0.000 2.938 167 F HA 0.341 4.868 4.527 -0.001 0.000 0.370 167 F C 1.355 177.128 175.800 -0.045 0.000 0.981 167 F CA -0.669 57.117 58.000 -0.355 0.000 1.108 167 F CB -0.170 38.235 39.000 -0.991 0.000 1.086 167 F HN -0.029 nan 8.300 nan 0.000 0.569 168 Y N 1.988 122.017 120.300 -0.452 0.000 2.151 168 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 168 Y C 2.199 178.085 175.900 -0.024 0.000 1.166 168 Y CA 2.459 60.444 58.100 -0.191 0.000 1.163 168 Y CB -0.284 37.990 38.460 -0.310 0.000 0.974 168 Y HN 0.157 nan 8.280 nan 0.000 0.511 169 L N -0.467 120.817 121.223 0.102 0.000 2.127 169 L HA -0.269 4.071 4.340 -0.001 0.000 0.211 169 L C 2.441 179.303 176.870 -0.013 0.000 1.089 169 L CA 1.839 56.719 54.840 0.067 0.000 0.757 169 L CB -0.363 41.741 42.059 0.075 0.000 0.899 169 L HN 0.362 nan 8.230 nan 0.000 0.434 170 Q N -1.429 118.344 119.800 -0.044 0.000 2.387 170 Q HA -0.061 4.279 4.340 -0.001 0.000 0.208 170 Q C 1.545 177.330 176.000 -0.358 0.000 0.935 170 Q CA 0.525 56.195 55.803 -0.222 0.000 0.891 170 Q CB 0.284 28.841 28.738 -0.302 0.000 1.007 170 Q HN 0.431 nan 8.270 nan 0.000 0.548 171 Y N 0.365 120.692 120.300 0.045 0.000 2.458 171 Y HA 0.209 4.758 4.550 -0.001 0.000 0.256 171 Y C 0.508 176.356 175.900 -0.087 0.000 1.159 171 Y CA -0.126 57.993 58.100 0.032 0.000 1.261 171 Y CB 0.606 39.133 38.460 0.111 0.000 1.119 171 Y HN 0.009 nan 8.280 nan 0.000 0.524 172 K N 0.285 120.562 120.400 -0.204 0.000 1.791 172 K HA -0.326 3.994 4.320 -0.001 0.000 0.140 172 K C 1.032 177.262 176.600 -0.615 0.000 1.312 172 K CA 1.873 57.714 56.287 -0.743 0.000 0.382 172 K CB -1.465 30.814 32.500 -0.368 0.000 0.635 172 K HN 0.419 nan 8.250 nan 0.000 0.838 173 N N 0.970 119.505 118.700 -0.274 0.000 2.463 173 N HA -0.027 4.713 4.740 -0.001 0.000 0.181 173 N C 0.094 175.647 175.510 0.073 0.000 1.078 173 N CA 0.986 54.069 53.050 0.054 0.000 0.902 173 N CB 0.086 38.630 38.487 0.096 0.000 0.970 173 N HN 0.181 nan 8.380 nan 0.000 0.451 174 V N 3.125 123.059 119.914 0.034 0.000 2.157 174 V HA 0.024 4.144 4.120 -0.001 0.000 0.241 174 V C 1.673 177.711 176.094 -0.093 0.000 1.349 174 V CA -0.289 62.017 62.300 0.010 0.000 1.319 174 V CB -0.579 31.278 31.823 0.058 0.000 1.421 174 V HN 0.375 nan 8.190 nan 0.000 0.501 175 K N 2.001 122.262 120.400 -0.232 0.000 2.209 175 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 175 K C 1.998 178.417 176.600 -0.302 0.000 1.048 175 K CA 1.502 57.468 56.287 -0.534 0.000 0.940 175 K CB -0.270 31.895 32.500 -0.559 0.000 0.729 175 K HN 0.521 nan 8.250 nan 0.000 0.451 176 G N 1.830 110.533 108.800 -0.162 0.000 2.418 176 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 176 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 176 G C 0.909 175.751 174.900 -0.095 0.000 1.158 176 G CA 1.007 46.049 45.100 -0.095 0.000 0.771 176 G HN 0.253 nan 8.290 nan 0.000 0.545 177 D N -0.664 119.677 120.400 -0.098 0.000 2.144 177 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 177 D C 1.926 177.983 176.300 -0.405 0.000 0.984 177 D CA 0.708 54.650 54.000 -0.098 0.000 0.834 177 D CB -0.349 40.507 40.800 0.094 0.000 0.955 177 D HN 0.367 nan 8.370 nan 0.000 0.465 178 Y N 1.649 121.434 120.300 -0.859 0.000 2.145 178 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 178 Y C 2.092 177.754 175.900 -0.397 0.000 1.145 178 Y CA 1.068 58.550 58.100 -1.030 0.000 1.148 178 Y CB -0.551 37.431 38.460 -0.796 0.000 0.981 178 Y HN -0.177 nan 8.280 nan 0.000 0.507 179 V N 1.100 120.739 119.914 -0.458 0.000 2.343 179 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 179 V C 2.329 178.393 176.094 -0.051 0.000 1.051 179 V CA 2.305 64.381 62.300 -0.373 0.000 1.036 179 V CB -0.641 31.071 31.823 -0.185 0.000 0.654 179 V HN 0.339 nan 8.190 nan 0.000 0.451 180 K N 0.151 120.584 120.400 0.055 0.000 2.057 180 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 180 K C 2.434 179.147 176.600 0.188 0.000 1.049 180 K CA 1.773 58.189 56.287 0.216 0.000 0.931 180 K CB -0.342 32.240 32.500 0.136 0.000 0.714 180 K HN 0.383 nan 8.250 nan 0.000 0.440 181 S N 0.524 116.288 115.700 0.107 0.000 2.368 181 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 181 S C 1.434 176.078 174.600 0.073 0.000 1.029 181 S CA 1.025 59.354 58.200 0.215 0.000 0.988 181 S CB -0.321 63.115 63.200 0.393 0.000 0.838 181 S HN 0.461 nan 8.310 nan 0.000 0.462 182 W N 1.370 122.533 121.300 -0.229 0.000 2.342 182 W HA -0.165 4.494 4.660 -0.001 0.000 0.297 182 W C 1.410 177.733 176.519 -0.326 0.000 1.213 182 W CA 1.105 58.243 57.345 -0.345 0.000 1.251 182 W CB -0.648 28.429 29.460 -0.638 0.000 1.136 182 W HN 0.341 nan 8.180 nan 0.000 0.526 183 W N 0.572 121.733 121.300 -0.230 0.000 2.364 183 W HA -0.213 4.446 4.660 -0.001 0.000 0.281 183 W C 2.001 178.256 176.519 -0.440 0.000 1.219 183 W CA 1.485 58.596 57.345 -0.390 0.000 1.220 183 W CB -0.881 28.520 29.460 -0.098 0.000 1.127 183 W HN -0.081 nan 8.180 nan 0.000 0.556 184 N N -0.363 118.169 118.700 -0.280 0.000 2.381 184 N HA -0.121 4.619 4.740 -0.001 0.000 0.182 184 N C 1.376 176.589 175.510 -0.495 0.000 1.025 184 N CA 1.602 54.366 53.050 -0.477 0.000 0.888 184 N CB -0.202 37.632 38.487 -1.088 0.000 0.965 184 N HN 0.080 nan 8.380 nan 0.000 0.438 185 V N -2.756 116.831 119.914 -0.546 0.000 3.376 185 V HA 0.320 4.440 4.120 -0.001 0.000 0.313 185 V C 0.286 176.035 176.094 -0.575 0.000 1.393 185 V CA -0.438 61.588 62.300 -0.458 0.000 1.125 185 V CB -0.385 31.249 31.823 -0.315 0.000 1.037 185 V HN -0.189 nan 8.190 nan 0.000 0.440 186 V N 2.604 122.061 119.914 -0.762 0.000 2.521 186 V HA 0.105 4.224 4.120 -0.001 0.000 0.286 186 V C 0.742 176.386 176.094 -0.751 0.000 1.034 186 V CA 0.278 62.002 62.300 -0.959 0.000 1.045 186 V CB 0.533 31.553 31.823 -1.338 0.000 0.974 186 V HN 0.737 nan 8.190 nan 0.000 0.480 187 N N 3.846 122.209 118.700 -0.561 0.000 2.555 187 N HA 0.109 4.848 4.740 -0.001 0.000 0.244 187 N C 0.547 175.880 175.510 -0.294 0.000 1.114 187 N CA -0.462 52.403 53.050 -0.307 0.000 0.963 187 N CB 0.256 38.656 38.487 -0.146 0.000 1.276 187 N HN 0.752 nan 8.380 nan 0.000 0.510 188 W N 1.742 122.997 121.300 -0.076 0.000 2.468 188 W HA -0.081 4.579 4.660 -0.001 0.000 0.262 188 W C 1.481 177.982 176.519 -0.031 0.000 1.241 188 W CA -0.224 57.084 57.345 -0.062 0.000 1.232 188 W CB 0.258 29.654 29.460 -0.106 0.000 1.124 188 W HN 0.534 nan 8.180 nan 0.000 0.597 189 D N -0.176 120.311 120.400 0.145 0.000 2.149 189 D HA -0.183 4.457 4.640 -0.001 0.000 0.201 189 D C 1.527 177.881 176.300 0.089 0.000 0.972 189 D CA 1.677 55.739 54.000 0.103 0.000 0.835 189 D CB -0.559 40.280 40.800 0.064 0.000 0.966 189 D HN 0.208 nan 8.370 nan 0.000 0.476 190 D N -0.040 120.395 120.400 0.058 0.000 2.117 190 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 190 D C 2.006 178.357 176.300 0.085 0.000 0.982 190 D CA 0.752 54.786 54.000 0.056 0.000 0.828 190 D CB 0.212 41.030 40.800 0.029 0.000 0.967 190 D HN -0.081 nan 8.370 nan 0.000 0.464 191 V N 0.798 120.768 119.914 0.094 0.000 2.343 191 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 191 V C 2.586 178.814 176.094 0.223 0.000 1.051 191 V CA 1.715 64.111 62.300 0.161 0.000 1.036 191 V CB -0.996 30.952 31.823 0.208 0.000 0.654 191 V HN 0.347 nan 8.190 nan 0.000 0.451 192 A N -0.088 122.863 122.820 0.219 0.000 1.933 192 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 192 A C 2.168 179.877 177.584 0.209 0.000 1.175 192 A CA 2.064 54.236 52.037 0.227 0.000 0.628 192 A CB -0.542 18.559 19.000 0.168 0.000 0.814 192 A HN 0.452 nan 8.150 nan 0.000 0.444 193 L N -0.047 121.259 121.223 0.138 0.000 2.017 193 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 193 L C 2.433 179.350 176.870 0.078 0.000 1.073 193 L CA 1.964 56.857 54.840 0.087 0.000 0.745 193 L CB -0.603 41.495 42.059 0.064 0.000 0.894 193 L HN 0.353 nan 8.230 nan 0.000 0.432 194 R N -1.546 119.019 120.500 0.108 0.000 2.096 194 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 194 R C 2.227 178.586 176.300 0.100 0.000 1.127 194 R CA 1.690 57.849 56.100 0.097 0.000 0.968 194 R CB -0.695 29.680 30.300 0.126 0.000 0.861 194 R HN 0.390 nan 8.270 nan 0.000 0.440 195 F N 1.627 121.576 119.950 -0.002 0.000 2.113 195 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 195 F C 2.121 177.818 175.800 -0.172 0.000 1.103 195 F CA 1.451 59.411 58.000 -0.067 0.000 1.248 195 F CB -0.349 38.662 39.000 0.018 0.000 0.999 195 F HN -0.157 nan 8.300 nan 0.000 0.475 196 S N 0.203 115.774 115.700 -0.215 0.000 2.370 196 S HA -0.222 4.248 4.470 -0.001 0.000 0.226 196 S C 1.790 176.201 174.600 -0.314 0.000 1.033 196 S CA 1.769 59.780 58.200 -0.314 0.000 1.011 196 S CB -0.477 62.663 63.200 -0.099 0.000 0.852 196 S HN 0.558 nan 8.310 nan 0.000 0.457 197 E N 0.922 121.000 120.200 -0.203 0.000 2.230 197 E HA 0.132 4.482 4.350 -0.001 0.000 0.192 197 E C 2.258 178.733 176.600 -0.208 0.000 0.987 197 E CA 0.605 56.909 56.400 -0.160 0.000 0.841 197 E CB -0.148 29.508 29.700 -0.073 0.000 0.783 197 E HN 0.503 nan 8.360 nan 0.000 0.481 198 A N 2.357 125.004 122.820 -0.289 0.000 1.854 198 A HA -0.171 4.149 4.320 -0.001 0.000 0.214 198 A C 2.108 179.306 177.584 -0.644 0.000 1.192 198 A CA 1.133 52.970 52.037 -0.333 0.000 0.611 198 A CB -0.505 18.356 19.000 -0.232 0.000 0.832 198 A HN 0.189 nan 8.150 nan 0.000 0.442 199 R N -0.472 119.343 120.500 -1.141 0.000 2.377 199 R HA 0.044 4.384 4.340 -0.001 0.000 0.207 199 R C -0.639 175.424 176.300 -0.395 0.000 1.075 199 R CA 1.039 56.424 56.100 -1.192 0.000 1.035 199 R CB -0.468 28.951 30.300 -1.468 0.000 0.857 199 R HN 0.200 nan 8.270 nan 0.000 0.475 200 V N 1.301 121.043 119.914 -0.286 0.000 2.462 200 V HA 0.460 4.580 4.120 -0.001 0.000 0.257 200 V C 0.136 176.186 176.094 -0.073 0.000 0.944 200 V CA -0.174 62.050 62.300 -0.127 0.000 0.903 200 V CB 0.270 32.014 31.823 -0.131 0.000 1.128 200 V HN 0.613 nan 8.190 nan 0.000 0.486 201 A N 0.000 122.812 122.820 -0.013 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.047 52.037 0.017 0.000 0.836 201 A CB 0.000 19.006 19.000 0.009 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486