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 2enw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RHKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 E N 4.640 124.889 120.200 0.082 0.000 2.366 2 E HA 0.414 4.764 4.350 0.000 0.000 0.266 2 E C -1.717 174.933 176.600 0.083 0.000 1.015 2 E CA 0.147 56.589 56.400 0.069 0.000 0.906 2 E CB 0.679 30.448 29.700 0.116 0.000 0.979 2 E HN 0.578 nan 8.360 nan 0.000 0.443 3 L N 5.149 126.372 121.223 -0.000 0.000 2.409 3 L HA 0.395 4.735 4.340 0.000 0.000 0.272 3 L C -1.241 175.568 176.870 -0.102 0.000 0.980 3 L CA -0.935 53.906 54.840 0.001 0.000 0.826 3 L CB 1.364 43.378 42.059 -0.076 0.000 1.268 3 L HN 0.614 nan 8.230 nan 0.000 0.407 4 W N 4.341 125.582 121.300 -0.097 0.000 2.314 4 W HA 0.487 5.146 4.660 -0.000 0.000 0.310 4 W C -0.808 175.589 176.519 -0.203 0.000 1.075 4 W CA -0.392 56.870 57.345 -0.138 0.000 1.253 4 W CB 1.211 30.570 29.460 -0.169 0.000 1.238 4 W HN 0.116 nan 8.180 nan 0.000 0.440 5 L N 5.127 126.326 121.223 -0.040 0.000 2.261 5 L HA 0.357 4.697 4.340 0.000 0.000 0.289 5 L C -0.096 176.726 176.870 -0.081 0.000 1.059 5 L CA -0.744 54.044 54.840 -0.087 0.000 0.816 5 L CB 0.407 42.410 42.059 -0.093 0.000 1.191 5 L HN 0.078 nan 8.230 nan 0.000 0.431 6 V N 4.248 124.063 119.914 -0.166 0.000 2.384 6 V HA 0.464 4.584 4.120 0.000 0.000 0.287 6 V C 0.356 176.394 176.094 -0.095 0.000 1.020 6 V CA -0.889 61.315 62.300 -0.159 0.000 0.850 6 V CB 1.602 33.182 31.823 -0.404 0.000 0.987 6 V HN 0.659 nan 8.190 nan 0.000 0.436 7 R N 3.612 124.069 120.500 -0.071 0.000 2.234 7 R HA 0.335 4.676 4.340 0.000 0.000 0.324 7 R C 0.254 176.484 176.300 -0.116 0.000 1.054 7 R CA -0.628 55.388 56.100 -0.140 0.000 0.912 7 R CB 0.481 30.693 30.300 -0.147 0.000 1.030 7 R HN 0.999 nan 8.270 nan 0.000 0.455 8 H N 1.922 120.981 119.070 -0.018 0.000 2.983 8 H HA 0.171 4.727 4.556 0.000 0.000 0.361 8 H C 0.582 175.928 175.328 0.030 0.000 1.145 8 H CA 0.060 56.113 56.048 0.008 0.000 1.404 8 H CB 0.227 29.948 29.762 -0.068 0.000 1.356 8 H HN 0.728 nan 8.280 nan 0.000 0.612 9 G N 0.625 109.580 108.800 0.259 0.000 2.699 9 G HA2 0.175 4.135 3.960 0.000 0.000 0.246 9 G HA3 0.175 4.135 3.960 0.000 0.000 0.246 9 G C -0.487 174.574 174.900 0.268 0.000 1.219 9 G CA -0.314 44.896 45.100 0.184 0.000 0.866 9 G HN 0.994 nan 8.290 nan 0.000 0.572 10 E N -1.363 118.931 120.200 0.157 0.000 2.390 10 E HA 0.443 4.793 4.350 0.000 0.000 0.261 10 E C 0.319 176.995 176.600 0.126 0.000 1.076 10 E CA -0.278 56.216 56.400 0.156 0.000 0.905 10 E CB 0.727 30.488 29.700 0.101 0.000 0.984 10 E HN 0.506 nan 8.360 nan 0.000 0.427 11 T N -0.670 113.963 114.554 0.131 0.000 2.883 11 T HA 0.286 4.636 4.350 0.000 0.000 0.284 11 T C 1.082 175.836 174.700 0.091 0.000 1.041 11 T CA -0.977 61.160 62.100 0.063 0.000 1.007 11 T CB 0.624 69.502 68.868 0.017 0.000 1.220 11 T HN 0.500 nan 8.240 nan 0.000 0.552 12 L N -0.874 120.382 121.223 0.054 0.000 2.127 12 L HA -0.016 4.324 4.340 0.000 0.000 0.211 12 L C 2.056 179.105 176.870 0.299 0.000 1.089 12 L CA 1.265 56.182 54.840 0.129 0.000 0.757 12 L CB -0.382 41.734 42.059 0.094 0.000 0.899 12 L HN 0.673 nan 8.230 nan 0.000 0.434 13 W N 0.126 121.458 121.300 0.054 0.000 2.825 13 W HA -0.076 4.584 4.660 -0.000 0.000 0.243 13 W C 2.293 178.843 176.519 0.051 0.000 1.293 13 W CA 0.500 57.877 57.345 0.052 0.000 1.403 13 W CB -1.073 28.424 29.460 0.061 0.000 1.134 13 W HN 0.300 nan 8.180 nan 0.000 0.666 14 N N 1.381 120.237 118.700 0.261 0.000 2.173 14 N HA -0.160 4.580 4.740 0.000 0.000 0.184 14 N C 2.000 177.574 175.510 0.107 0.000 1.025 14 N CA 2.011 55.157 53.050 0.159 0.000 0.852 14 N CB -0.231 38.337 38.487 0.134 0.000 0.998 14 N HN 0.232 nan 8.380 nan 0.000 0.427 15 R N 0.038 120.605 120.500 0.113 0.000 2.119 15 R HA 0.103 4.443 4.340 0.000 0.000 0.222 15 R C 1.378 177.723 176.300 0.075 0.000 1.088 15 R CA 1.152 57.300 56.100 0.080 0.000 0.984 15 R CB -0.436 29.909 30.300 0.076 0.000 0.884 15 R HN 0.282 nan 8.270 nan 0.000 0.447 16 E N 0.699 120.961 120.200 0.103 0.000 2.427 16 E HA 0.027 4.377 4.350 0.000 0.000 0.196 16 E C 0.397 177.001 176.600 0.005 0.000 1.028 16 E CA 0.412 56.848 56.400 0.060 0.000 0.864 16 E CB 0.174 29.927 29.700 0.088 0.000 0.813 16 E HN 0.663 nan 8.360 nan 0.000 0.514 17 G N 2.243 111.057 108.800 0.024 0.000 2.272 17 G HA2 -0.319 3.641 3.960 0.000 0.000 0.280 17 G HA3 -0.319 3.641 3.960 0.000 0.000 0.280 17 G C -0.224 174.651 174.900 -0.042 0.000 1.067 17 G CA 0.273 45.378 45.100 0.009 0.000 0.902 17 G HN 0.123 nan 8.290 nan 0.000 0.500 18 R N -0.948 119.472 120.500 -0.134 0.000 2.664 18 R HA 0.600 4.940 4.340 0.000 0.000 0.286 18 R C 0.776 176.947 176.300 -0.214 0.000 0.967 18 R CA -1.069 54.829 56.100 -0.336 0.000 0.933 18 R CB 1.316 31.058 30.300 -0.931 0.000 1.146 18 R HN 0.208 nan 8.270 nan 0.000 0.468 19 L N 3.386 124.420 121.223 -0.315 0.000 2.534 19 L HA 0.048 4.388 4.340 0.000 0.000 0.271 19 L C -0.351 176.487 176.870 -0.053 0.000 1.178 19 L CA -0.015 54.554 54.840 -0.451 0.000 0.907 19 L CB 0.095 41.529 42.059 -1.043 0.000 1.164 19 L HN 0.301 nan 8.230 nan 0.000 0.482 20 L N 4.149 125.544 121.223 0.287 0.000 2.353 20 L HA 0.569 4.909 4.340 0.000 0.000 0.270 20 L C 0.258 177.525 176.870 0.662 0.000 1.003 20 L CA 0.298 55.498 54.840 0.600 0.000 0.862 20 L CB 1.107 43.499 42.059 0.555 0.000 1.221 20 L HN 0.547 nan 8.230 nan 0.000 0.430 21 G N 2.922 112.142 108.800 0.700 0.000 2.583 21 G HA2 0.028 3.988 3.960 0.000 0.000 0.214 21 G HA3 0.028 3.988 3.960 0.000 0.000 0.214 21 G C -0.048 175.114 174.900 0.437 0.000 2.072 21 G CA 0.087 45.456 45.100 0.448 0.000 0.745 21 G HN 0.576 nan 8.290 nan 0.000 0.762 22 W N 2.131 123.481 121.300 0.082 0.000 3.290 22 W HA 0.386 5.046 4.660 -0.000 0.000 0.287 22 W C 0.571 177.085 176.519 -0.008 0.000 1.288 22 W CA -0.744 56.569 57.345 -0.054 0.000 1.725 22 W CB -0.834 28.471 29.460 -0.258 0.000 1.103 22 W HN -0.051 nan 8.180 nan 0.000 0.670 23 T N 1.405 116.129 114.554 0.284 0.000 2.817 23 T HA -0.079 4.271 4.350 0.000 0.000 0.295 23 T C 0.016 174.715 174.700 -0.001 0.000 0.958 23 T CA 0.236 62.414 62.100 0.129 0.000 1.157 23 T CB 0.552 69.487 68.868 0.113 0.000 0.898 23 T HN -0.170 nan 8.240 nan 0.000 0.536 24 D N 4.277 124.651 120.400 -0.044 0.000 2.801 24 D HA 0.153 4.793 4.640 0.000 0.000 0.232 24 D C 0.131 176.344 176.300 -0.144 0.000 1.128 24 D CA -0.106 53.843 54.000 -0.084 0.000 1.003 24 D CB -0.440 40.316 40.800 -0.073 0.000 1.110 24 D HN 0.443 nan 8.370 nan 0.000 0.477 25 L N 2.337 123.435 121.223 -0.207 0.000 2.417 25 L HA 0.344 4.684 4.340 0.000 0.000 0.268 25 L C -1.645 175.114 176.870 -0.183 0.000 1.158 25 L CA -1.503 53.180 54.840 -0.261 0.000 0.819 25 L CB 0.745 42.565 42.059 -0.398 0.000 1.112 25 L HN 0.168 nan 8.230 nan 0.000 0.458 26 P HA 0.259 nan 4.420 nan 0.000 0.281 26 P C -0.788 176.452 177.300 -0.099 0.000 1.264 26 P CA -0.657 62.373 63.100 -0.115 0.000 0.824 26 P CB 1.183 32.828 31.700 -0.091 0.000 1.092 27 L N 0.597 121.776 121.223 -0.074 0.000 2.436 27 L HA 0.228 4.568 4.340 0.000 0.000 0.265 27 L C 1.659 178.517 176.870 -0.021 0.000 1.168 27 L CA -0.195 54.623 54.840 -0.036 0.000 0.815 27 L CB 0.243 42.291 42.059 -0.019 0.000 1.109 27 L HN 0.510 nan 8.230 nan 0.000 0.462 28 T N -1.380 113.176 114.554 0.003 0.000 2.771 28 T HA 0.340 4.690 4.350 0.000 0.000 0.290 28 T C 1.094 175.799 174.700 0.009 0.000 1.005 28 T CA -0.158 61.947 62.100 0.008 0.000 0.944 28 T CB 1.125 70.008 68.868 0.025 0.000 1.147 28 T HN 0.617 nan 8.240 nan 0.000 0.534 29 A N -0.149 122.676 122.820 0.010 0.000 1.930 29 A HA -0.015 4.306 4.320 0.000 0.000 0.217 29 A C 2.253 179.846 177.584 0.016 0.000 1.175 29 A CA 1.788 53.830 52.037 0.009 0.000 0.627 29 A CB -1.121 17.884 19.000 0.008 0.000 0.815 29 A HN 0.924 nan 8.150 nan 0.000 0.443 30 E N 0.256 120.469 120.200 0.022 0.000 2.106 30 E HA -0.026 4.324 4.350 0.000 0.000 0.192 30 E C 1.965 178.586 176.600 0.035 0.000 0.984 30 E CA 1.431 57.848 56.400 0.028 0.000 0.806 30 E CB -0.842 28.877 29.700 0.031 0.000 0.750 30 E HN 0.378 nan 8.360 nan 0.000 0.458 31 G N 0.481 109.305 108.800 0.040 0.000 2.422 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 31 G C 1.390 176.317 174.900 0.044 0.000 1.146 31 G CA 0.839 45.972 45.100 0.054 0.000 0.769 31 G HN 0.355 nan 8.290 nan 0.000 0.547 32 E N 0.472 120.688 120.200 0.025 0.000 2.152 32 E HA 0.039 4.389 4.350 0.000 0.000 0.192 32 E C 2.904 179.516 176.600 0.021 0.000 0.983 32 E CA 0.591 57.000 56.400 0.015 0.000 0.818 32 E CB -0.110 29.591 29.700 0.002 0.000 0.758 32 E HN 0.419 nan 8.360 nan 0.000 0.467 33 A N 1.444 124.278 122.820 0.023 0.000 1.930 33 A HA -0.224 4.096 4.320 0.000 0.000 0.217 33 A C 2.060 179.664 177.584 0.033 0.000 1.175 33 A CA 1.185 53.236 52.037 0.024 0.000 0.627 33 A CB -0.351 18.662 19.000 0.021 0.000 0.815 33 A HN 0.155 nan 8.150 nan 0.000 0.443 34 Q N -0.503 119.322 119.800 0.042 0.000 2.084 34 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 34 Q C 2.425 178.464 176.000 0.065 0.000 0.978 34 Q CA 1.393 57.227 55.803 0.052 0.000 0.844 34 Q CB -0.405 28.368 28.738 0.058 0.000 0.898 34 Q HN 0.682 nan 8.270 nan 0.000 0.426 35 A N 1.466 124.326 122.820 0.066 0.000 1.877 35 A HA -0.199 4.121 4.320 0.000 0.000 0.216 35 A C 2.020 179.648 177.584 0.073 0.000 1.186 35 A CA 1.286 53.372 52.037 0.081 0.000 0.620 35 A CB -0.412 18.619 19.000 0.051 0.000 0.822 35 A HN 0.212 nan 8.150 nan 0.000 0.443 36 R N -0.734 119.793 120.500 0.045 0.000 2.096 36 R HA -0.093 4.247 4.340 0.000 0.000 0.235 36 R C 2.346 178.672 176.300 0.043 0.000 1.127 36 R CA 1.381 57.502 56.100 0.035 0.000 0.968 36 R CB -0.338 29.972 30.300 0.018 0.000 0.861 36 R HN 0.474 nan 8.270 nan 0.000 0.440 37 R N 0.665 121.192 120.500 0.046 0.000 2.152 37 R HA -0.069 4.271 4.340 0.000 0.000 0.232 37 R C 2.229 178.563 176.300 0.056 0.000 1.117 37 R CA 0.964 57.090 56.100 0.044 0.000 0.981 37 R CB -0.273 30.052 30.300 0.042 0.000 0.870 37 R HN 0.239 nan 8.270 nan 0.000 0.451 38 L N 0.536 121.810 121.223 0.084 0.000 2.275 38 L HA -0.134 4.206 4.340 0.000 0.000 0.215 38 L C 2.465 179.404 176.870 0.116 0.000 1.119 38 L CA 0.995 55.899 54.840 0.106 0.000 0.790 38 L CB -0.301 41.856 42.059 0.164 0.000 0.919 38 L HN 0.125 nan 8.230 nan 0.000 0.443 39 K N 0.620 121.082 120.400 0.104 0.000 2.211 39 K HA -0.143 4.177 4.320 0.000 0.000 0.204 39 K C 1.670 178.284 176.600 0.022 0.000 1.047 39 K CA 1.312 57.642 56.287 0.072 0.000 0.935 39 K CB -0.154 32.360 32.500 0.024 0.000 0.728 39 K HN 0.347 nan 8.250 nan 0.000 0.452 40 G N -1.338 107.473 108.800 0.018 0.000 3.233 40 G HA2 0.223 4.183 3.960 0.000 0.000 0.227 40 G HA3 0.223 4.183 3.960 0.000 0.000 0.227 40 G C 0.646 175.542 174.900 -0.007 0.000 1.175 40 G CA 0.383 45.483 45.100 -0.000 0.000 0.781 40 G HN 0.353 nan 8.290 nan 0.000 0.542 41 A N -0.342 122.469 122.820 -0.014 0.000 1.817 41 A HA 0.454 4.774 4.320 0.000 0.000 0.204 41 A C 0.763 178.238 177.584 -0.182 0.000 1.741 41 A CA -0.207 51.797 52.037 -0.054 0.000 1.196 41 A CB 0.108 19.101 19.000 -0.013 0.000 1.211 41 A HN 0.172 nan 8.150 nan 0.000 0.450 42 L N 3.206 124.328 121.223 -0.167 0.000 2.455 42 L HA 0.225 4.565 4.340 0.000 0.000 0.272 42 L C -1.928 174.804 176.870 -0.230 0.000 1.174 42 L CA -1.416 53.216 54.840 -0.347 0.000 0.869 42 L CB 0.122 42.135 42.059 -0.078 0.000 1.130 42 L HN 0.287 nan 8.230 nan 0.000 0.474 43 P HA 0.040 nan 4.420 nan 0.000 0.272 43 P C -0.363 176.951 177.300 0.022 0.000 1.223 43 P CA -0.526 62.450 63.100 -0.207 0.000 0.784 43 P CB 0.851 32.401 31.700 -0.250 0.000 0.923 44 S N 1.915 117.636 115.700 0.035 0.000 4.183 44 S HA 0.272 4.742 4.470 0.000 0.000 0.195 44 S C 0.512 175.195 174.600 0.138 0.000 1.421 44 S CA -0.616 57.635 58.200 0.084 0.000 0.920 44 S CB -1.261 61.907 63.200 -0.053 0.000 1.525 44 S HN 0.267 nan 8.310 nan 0.000 0.447 45 L N 0.380 121.728 121.223 0.207 0.000 2.400 45 L HA 0.568 4.908 4.340 0.000 0.000 0.264 45 L C -2.312 174.677 176.870 0.198 0.000 1.061 45 L CA -3.052 51.887 54.840 0.165 0.000 0.799 45 L CB -0.011 42.138 42.059 0.149 0.000 1.240 45 L HN 0.106 nan 8.230 nan 0.000 0.461 46 P HA 0.054 nan 4.420 nan 0.000 0.264 46 P C -1.094 176.254 177.300 0.080 0.000 1.183 46 P CA 0.169 63.324 63.100 0.091 0.000 0.763 46 P CB 0.603 32.376 31.700 0.122 0.000 0.807 47 A N 3.212 126.010 122.820 -0.037 0.000 2.340 47 A HA 0.800 5.120 4.320 0.000 0.000 0.331 47 A C -1.035 176.380 177.584 -0.281 0.000 1.140 47 A CA -0.342 51.695 52.037 0.000 0.000 0.801 47 A CB 0.540 19.662 19.000 0.203 0.000 1.234 47 A HN 0.390 nan 8.150 nan 0.000 0.469 48 F N 0.130 120.198 119.950 0.196 0.000 2.588 48 F HA 0.758 5.285 4.527 -0.000 0.000 0.314 48 F C 0.465 176.402 175.800 0.229 0.000 1.069 48 F CA -0.273 57.870 58.000 0.238 0.000 0.931 48 F CB 2.609 41.771 39.000 0.270 0.000 1.260 48 F HN 0.592 nan 8.300 nan 0.000 0.465 49 S N 0.418 116.335 115.700 0.363 0.000 2.550 49 S HA 0.496 4.966 4.470 0.000 0.000 0.270 49 S C -0.942 173.741 174.600 0.139 0.000 1.145 49 S CA -0.642 57.703 58.200 0.241 0.000 0.852 49 S CB 1.540 64.846 63.200 0.176 0.000 1.119 49 S HN 0.829 nan 8.310 nan 0.000 0.465 50 S N 1.306 117.067 115.700 0.103 0.000 2.573 50 S HA 0.119 4.589 4.470 0.000 0.000 0.277 50 S C 0.915 175.539 174.600 0.039 0.000 1.346 50 S CA 0.471 58.722 58.200 0.086 0.000 1.034 50 S CB 0.245 63.614 63.200 0.281 0.000 0.879 50 S HN 0.780 nan 8.310 nan 0.000 0.528 51 D N 3.221 123.602 120.400 -0.031 0.000 2.349 51 D HA 0.017 4.657 4.640 0.000 0.000 0.224 51 D C 0.523 176.775 176.300 -0.080 0.000 1.029 51 D CA 0.053 54.011 54.000 -0.070 0.000 0.879 51 D CB -0.394 40.335 40.800 -0.120 0.000 0.906 51 D HN 0.442 nan 8.370 nan 0.000 0.528 52 L N 0.791 121.988 121.223 -0.044 0.000 2.426 52 L HA 0.036 4.376 4.340 0.000 0.000 0.271 52 L C 1.751 178.590 176.870 -0.052 0.000 1.169 52 L CA -0.788 54.023 54.840 -0.048 0.000 0.836 52 L CB 1.024 43.096 42.059 0.023 0.000 1.112 52 L HN -0.086 nan 8.230 nan 0.000 0.465 53 L N 3.812 124.987 121.223 -0.079 0.000 1.997 53 L HA -0.265 4.075 4.340 0.000 0.000 0.216 53 L C 2.843 179.646 176.870 -0.111 0.000 1.074 53 L CA 2.104 56.890 54.840 -0.091 0.000 0.763 53 L CB -0.590 41.413 42.059 -0.093 0.000 0.890 53 L HN 0.769 nan 8.230 nan 0.000 0.434 54 R N -0.513 119.893 120.500 -0.156 0.000 2.127 54 R HA -0.113 4.227 4.340 0.000 0.000 0.238 54 R C 1.973 178.157 176.300 -0.195 0.000 1.134 54 R CA 1.440 57.399 56.100 -0.235 0.000 0.975 54 R CB -1.015 29.002 30.300 -0.471 0.000 0.865 54 R HN 0.451 nan 8.270 nan 0.000 0.447 55 A N 1.733 124.462 122.820 -0.152 0.000 1.874 55 A HA 0.009 4.329 4.320 0.000 0.000 0.214 55 A C 2.239 179.774 177.584 -0.081 0.000 1.189 55 A CA 0.700 52.697 52.037 -0.067 0.000 0.615 55 A CB -0.289 18.676 19.000 -0.058 0.000 0.830 55 A HN 0.275 nan 8.150 nan 0.000 0.443 56 R N -0.878 119.569 120.500 -0.089 0.000 2.091 56 R HA -0.160 4.180 4.340 0.000 0.000 0.238 56 R C 2.421 178.625 176.300 -0.160 0.000 1.136 56 R CA 1.699 57.726 56.100 -0.121 0.000 0.959 56 R CB -0.281 29.966 30.300 -0.088 0.000 0.856 56 R HN 0.408 nan 8.270 nan 0.000 0.437 57 R N 0.587 121.011 120.500 -0.126 0.000 2.092 57 R HA -0.061 4.279 4.340 0.000 0.000 0.231 57 R C 1.929 178.151 176.300 -0.129 0.000 1.119 57 R CA 1.956 57.989 56.100 -0.112 0.000 0.970 57 R CB -0.725 29.525 30.300 -0.085 0.000 0.864 57 R HN 0.092 nan 8.270 nan 0.000 0.440 58 T N 0.236 114.715 114.554 -0.126 0.000 2.746 58 T HA -0.068 4.282 4.350 0.000 0.000 0.267 58 T C 1.759 176.255 174.700 -0.340 0.000 1.039 58 T CA 1.432 63.473 62.100 -0.099 0.000 1.142 58 T CB -0.471 68.433 68.868 0.060 0.000 0.866 58 T HN 0.420 nan 8.240 nan 0.000 0.444 59 A N 1.408 123.776 122.820 -0.754 0.000 1.902 59 A HA -0.168 4.152 4.320 0.000 0.000 0.217 59 A C 2.220 179.501 177.584 -0.506 0.000 1.181 59 A CA 2.020 53.187 52.037 -1.450 0.000 0.623 59 A CB -0.648 17.588 19.000 -1.274 0.000 0.818 59 A HN 0.638 nan 8.150 nan 0.000 0.443 60 E N -0.070 119.957 120.200 -0.287 0.000 2.031 60 E HA -0.169 4.181 4.350 0.000 0.000 0.193 60 E C 1.914 178.461 176.600 -0.088 0.000 0.994 60 E CA 1.241 57.557 56.400 -0.139 0.000 0.800 60 E CB -0.252 29.380 29.700 -0.113 0.000 0.752 60 E HN 0.606 nan 8.360 nan 0.000 0.447 61 L N 0.357 121.531 121.223 -0.081 0.000 2.191 61 L HA -0.101 4.239 4.340 0.000 0.000 0.212 61 L C 2.418 179.292 176.870 0.006 0.000 1.103 61 L CA 0.803 55.622 54.840 -0.035 0.000 0.769 61 L CB -0.301 41.745 42.059 -0.022 0.000 0.908 61 L HN 0.216 nan 8.230 nan 0.000 0.438 62 A N -0.371 122.474 122.820 0.042 0.000 2.238 62 A HA 0.282 4.603 4.320 0.000 0.000 0.208 62 A C 1.635 179.331 177.584 0.187 0.000 1.177 62 A CA 0.730 52.887 52.037 0.201 0.000 0.804 62 A CB -0.374 18.865 19.000 0.399 0.000 0.823 62 A HN 0.509 nan 8.150 nan 0.000 0.482 63 G N -2.049 106.765 108.800 0.023 0.000 2.142 63 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 63 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 63 G C -0.219 174.451 174.900 -0.384 0.000 1.015 63 G CA 0.128 45.118 45.100 -0.183 0.000 0.716 63 G HN 0.327 nan 8.290 nan 0.000 0.508 64 F N 0.056 119.946 119.950 -0.100 0.000 2.579 64 F HA 0.749 5.276 4.527 -0.000 0.000 0.324 64 F C 0.607 176.337 175.800 -0.118 0.000 1.058 64 F CA -0.994 56.961 58.000 -0.075 0.000 0.944 64 F CB 2.434 41.437 39.000 0.005 0.000 1.245 64 F HN -0.041 nan 8.300 nan 0.000 0.477 65 S N 2.730 118.494 115.700 0.107 0.000 2.252 65 S HA 0.344 4.814 4.470 0.000 0.000 0.187 65 S C -2.581 172.035 174.600 0.025 0.000 1.587 65 S CA -0.976 57.234 58.200 0.018 0.000 1.215 65 S CB 0.234 63.426 63.200 -0.014 0.000 1.085 65 S HN 0.304 nan 8.310 nan 0.000 0.466 66 P HA 0.360 nan 4.420 nan 0.000 0.276 66 P C -0.739 176.549 177.300 -0.021 0.000 1.244 66 P CA -0.687 62.415 63.100 0.004 0.000 0.801 66 P CB 0.900 32.644 31.700 0.072 0.000 1.006 67 R N 0.927 121.392 120.500 -0.057 0.000 2.308 67 R HA 0.422 4.762 4.340 0.000 0.000 0.305 67 R C -0.088 176.341 176.300 0.216 0.000 1.053 67 R CA -0.628 55.505 56.100 0.055 0.000 0.957 67 R CB 0.370 30.737 30.300 0.112 0.000 1.022 67 R HN 0.448 nan 8.270 nan 0.000 0.461 68 L N 4.046 125.307 121.223 0.062 0.000 2.305 68 L HA 0.340 4.680 4.340 0.000 0.000 0.281 68 L C -0.778 176.035 176.870 -0.096 0.000 1.085 68 L CA -0.345 54.516 54.840 0.036 0.000 0.813 68 L CB 0.385 42.413 42.059 -0.052 0.000 1.157 68 L HN 0.518 nan 8.230 nan 0.000 0.436 69 Y N 3.213 123.515 120.300 0.003 0.000 2.322 69 Y HA 0.277 4.828 4.550 0.000 0.000 0.324 69 Y C -1.833 173.960 175.900 -0.179 0.000 1.027 69 Y CA -1.562 56.495 58.100 -0.073 0.000 1.179 69 Y CB 1.840 40.214 38.460 -0.144 0.000 1.136 69 Y HN 0.413 nan 8.280 nan 0.000 0.449 70 P HA -0.134 nan 4.420 nan 0.000 0.221 70 P C 0.701 177.930 177.300 -0.118 0.000 1.145 70 P CA 1.334 64.345 63.100 -0.148 0.000 0.795 70 P CB 0.436 32.027 31.700 -0.181 0.000 0.775 71 E N -0.781 119.367 120.200 -0.086 0.000 2.265 71 E HA -0.099 4.251 4.350 0.000 0.000 0.196 71 E C 1.437 177.886 176.600 -0.251 0.000 0.996 71 E CA 0.743 57.066 56.400 -0.129 0.000 0.832 71 E CB -0.753 28.888 29.700 -0.099 0.000 0.756 71 E HN 0.293 nan 8.360 nan 0.000 0.491 72 L N 0.498 121.528 121.223 -0.322 0.000 2.591 72 L HA 0.104 4.444 4.340 0.000 0.000 0.228 72 L C 0.643 177.553 176.870 0.065 0.000 1.133 72 L CA -0.130 54.574 54.840 -0.227 0.000 0.880 72 L CB 0.049 41.943 42.059 -0.276 0.000 1.033 72 L HN -0.036 nan 8.230 nan 0.000 0.450 73 R N 0.733 121.251 120.500 0.030 0.000 2.738 73 R HA 0.058 4.398 4.340 0.000 0.000 0.268 73 R C 0.426 176.789 176.300 0.105 0.000 1.062 73 R CA -0.331 55.763 56.100 -0.011 0.000 1.158 73 R CB 0.577 30.743 30.300 -0.224 0.000 1.046 73 R HN -0.048 nan 8.270 nan 0.000 0.493 74 E N 1.636 121.651 120.200 -0.309 0.000 2.416 74 E HA 0.006 4.356 4.350 0.000 0.000 0.254 74 E C -0.275 176.307 176.600 -0.030 0.000 1.241 74 E CA -0.178 56.153 56.400 -0.114 0.000 0.969 74 E CB 0.452 30.001 29.700 -0.252 0.000 0.999 74 E HN 0.441 nan 8.360 nan 0.000 0.481 75 I N 1.665 121.846 120.570 -0.649 0.000 2.754 75 I HA -0.007 4.163 4.170 0.000 0.000 0.285 75 I C 0.132 175.823 176.117 -0.709 0.000 1.166 75 I CA -0.070 60.699 61.300 -0.886 0.000 1.417 75 I CB 0.404 37.532 38.000 -1.453 0.000 1.382 75 I HN 0.594 nan 8.210 nan 0.000 0.588 76 H N 7.039 125.578 119.070 -0.885 0.000 2.864 76 H HA 0.121 4.677 4.556 -0.000 0.000 0.281 76 H C -0.133 174.778 175.328 -0.696 0.000 1.093 76 H CA -0.465 54.847 56.048 -1.227 0.000 1.453 76 H CB 0.544 29.177 29.762 -1.882 0.000 1.462 76 H HN 0.619 nan 8.280 nan 0.000 0.480 77 F N 3.780 123.637 119.950 -0.155 0.000 2.748 77 F HA 0.070 4.597 4.527 0.000 0.000 0.299 77 F C 2.021 177.645 175.800 -0.294 0.000 1.154 77 F CA 0.838 58.766 58.000 -0.121 0.000 1.446 77 F CB -0.253 38.764 39.000 0.029 0.000 1.112 77 F HN 0.976 nan 8.300 nan 0.000 0.584 78 G N 1.144 109.649 108.800 -0.491 0.000 2.622 78 G HA2 -0.396 3.564 3.960 0.000 0.000 0.307 78 G HA3 -0.396 3.564 3.960 0.000 0.000 0.307 78 G C 1.418 176.249 174.900 -0.115 0.000 1.226 78 G CA 0.625 45.424 45.100 -0.502 0.000 0.997 78 G HN 0.559 nan 8.290 nan 0.000 0.551 79 A N -0.497 122.260 122.820 -0.105 0.000 2.172 79 A HA 0.380 4.700 4.320 0.000 0.000 0.216 79 A C 2.397 179.962 177.584 -0.031 0.000 1.154 79 A CA 1.872 53.883 52.037 -0.043 0.000 0.701 79 A CB -0.290 18.678 19.000 -0.054 0.000 0.789 79 A HN 0.806 nan 8.150 nan 0.000 0.465 80 L N -0.154 121.051 121.223 -0.030 0.000 2.591 80 L HA 0.057 4.397 4.340 0.000 0.000 0.228 80 L C 0.188 177.037 176.870 -0.034 0.000 1.133 80 L CA -0.255 54.555 54.840 -0.050 0.000 0.880 80 L CB -0.213 41.812 42.059 -0.057 0.000 1.033 80 L HN 0.266 nan 8.230 nan 0.000 0.450 81 E N 0.951 121.211 120.200 0.100 0.000 2.452 81 E HA 0.011 4.361 4.350 0.000 0.000 0.261 81 E C 1.183 177.788 176.600 0.009 0.000 0.987 81 E CA 1.009 57.524 56.400 0.191 0.000 0.926 81 E CB 0.638 30.541 29.700 0.337 0.000 0.934 81 E HN 0.350 nan 8.360 nan 0.000 0.452 82 G N 2.037 110.696 108.800 -0.235 0.000 2.189 82 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 82 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 82 G C 0.517 175.049 174.900 -0.614 0.000 0.975 82 G CA 0.402 44.947 45.100 -0.924 0.000 0.644 82 G HN 0.810 nan 8.290 nan 0.000 0.537 83 A N 0.163 122.761 122.820 -0.370 0.000 2.425 83 A HA 0.655 4.975 4.320 0.000 0.000 0.249 83 A C 0.780 178.198 177.584 -0.277 0.000 1.084 83 A CA -0.138 51.735 52.037 -0.275 0.000 0.781 83 A CB 0.314 19.189 19.000 -0.209 0.000 1.019 83 A HN 0.866 nan 8.150 nan 0.000 0.490 84 L N 2.943 124.040 121.223 -0.211 0.000 2.455 84 L HA -0.038 4.302 4.340 0.000 0.000 0.272 84 L C 1.481 178.302 176.870 -0.081 0.000 1.174 84 L CA -0.227 54.529 54.840 -0.141 0.000 0.869 84 L CB 0.607 42.601 42.059 -0.108 0.000 1.130 84 L HN 1.041 nan 8.230 nan 0.000 0.474 85 W N 3.978 125.175 121.300 -0.171 0.000 2.338 85 W HA -0.212 4.448 4.660 0.000 0.000 0.304 85 W C 1.834 178.301 176.519 -0.088 0.000 1.212 85 W CA 1.999 59.263 57.345 -0.136 0.000 1.264 85 W CB 0.143 29.534 29.460 -0.116 0.000 1.142 85 W HN 0.892 nan 8.180 nan 0.000 0.512 86 E N 0.075 120.270 120.200 -0.008 0.000 2.097 86 E HA -0.287 4.063 4.350 0.000 0.000 0.196 86 E C 1.812 178.307 176.600 -0.175 0.000 1.000 86 E CA 2.672 59.028 56.400 -0.073 0.000 0.804 86 E CB -0.437 29.269 29.700 0.009 0.000 0.740 86 E HN 0.226 nan 8.360 nan 0.000 0.454 87 T N -1.338 113.118 114.554 -0.164 0.000 3.144 87 T HA 0.218 4.568 4.350 0.000 0.000 0.249 87 T C 0.922 175.513 174.700 -0.182 0.000 1.089 87 T CA -0.394 61.616 62.100 -0.149 0.000 0.989 87 T CB -0.107 68.698 68.868 -0.105 0.000 0.992 87 T HN 0.023 nan 8.240 nan 0.000 0.540 88 L N 2.561 123.608 121.223 -0.293 0.000 2.499 88 L HA 0.173 4.513 4.340 0.000 0.000 0.273 88 L C 0.530 177.285 176.870 -0.191 0.000 1.195 88 L CA -0.211 54.469 54.840 -0.268 0.000 0.882 88 L CB 0.296 42.055 42.059 -0.501 0.000 1.133 88 L HN 0.323 nan 8.230 nan 0.000 0.483 89 D N 5.182 125.557 120.400 -0.041 0.000 2.488 89 D HA -0.010 4.630 4.640 0.000 0.000 0.238 89 D C -1.551 174.676 176.300 -0.121 0.000 1.138 89 D CA -0.818 53.137 54.000 -0.075 0.000 0.873 89 D CB 1.129 41.882 40.800 -0.079 0.000 1.183 89 D HN 0.251 nan 8.370 nan 0.000 0.458 90 P HA -0.216 nan 4.420 nan 0.000 0.218 90 P C 0.934 178.181 177.300 -0.087 0.000 1.146 90 P CA 1.471 64.506 63.100 -0.108 0.000 0.820 90 P CB -0.018 31.634 31.700 -0.080 0.000 0.778 91 R N -1.618 118.806 120.500 -0.126 0.000 2.092 91 R HA -0.133 4.207 4.340 0.000 0.000 0.231 91 R C 1.958 178.228 176.300 -0.050 0.000 1.119 91 R CA 1.337 57.364 56.100 -0.123 0.000 0.970 91 R CB -1.346 28.826 30.300 -0.214 0.000 0.864 91 R HN 0.258 nan 8.270 nan 0.000 0.440 92 H N 1.220 120.313 119.070 0.038 0.000 2.333 92 H HA 0.060 4.616 4.556 -0.000 0.000 0.302 92 H C 1.807 177.141 175.328 0.011 0.000 1.075 92 H CA 1.406 57.537 56.048 0.138 0.000 1.348 92 H CB -0.058 29.789 29.762 0.142 0.000 1.393 92 H HN 0.269 nan 8.280 nan 0.000 0.509 93 K N 0.521 120.904 120.400 -0.029 0.000 2.009 93 K HA -0.152 4.168 4.320 0.000 0.000 0.210 93 K C 2.170 178.818 176.600 0.080 0.000 1.049 93 K CA 1.053 57.257 56.287 -0.139 0.000 0.929 93 K CB 0.092 32.401 32.500 -0.320 0.000 0.714 93 K HN 0.153 nan 8.250 nan 0.000 0.440 94 E N 0.625 120.860 120.200 0.058 0.000 2.085 94 E HA -0.193 4.157 4.350 0.000 0.000 0.194 94 E C 1.936 178.613 176.600 0.128 0.000 0.994 94 E CA 1.377 57.830 56.400 0.088 0.000 0.801 94 E CB -0.108 29.623 29.700 0.052 0.000 0.743 94 E HN 0.303 nan 8.360 nan 0.000 0.453 95 A N 0.987 123.897 122.820 0.149 0.000 1.877 95 A HA -0.160 4.160 4.320 0.000 0.000 0.216 95 A C 2.455 180.141 177.584 0.169 0.000 1.186 95 A CA 1.346 53.499 52.037 0.193 0.000 0.620 95 A CB -0.784 18.407 19.000 0.318 0.000 0.822 95 A HN 0.261 nan 8.150 nan 0.000 0.443 96 L N -0.677 120.614 121.223 0.113 0.000 2.093 96 L HA -0.156 4.184 4.340 0.000 0.000 0.208 96 L C 2.534 179.551 176.870 0.245 0.000 1.085 96 L CA 0.868 55.756 54.840 0.080 0.000 0.755 96 L CB -0.497 41.590 42.059 0.047 0.000 0.904 96 L HN 0.381 nan 8.230 nan 0.000 0.435 97 L N -0.104 121.267 121.223 0.247 0.000 2.056 97 L HA -0.168 4.172 4.340 0.000 0.000 0.207 97 L C 2.749 179.742 176.870 0.206 0.000 1.078 97 L CA 1.283 56.256 54.840 0.221 0.000 0.749 97 L CB -0.514 41.665 42.059 0.200 0.000 0.901 97 L HN 0.374 nan 8.230 nan 0.000 0.433 98 R N -0.695 119.926 120.500 0.203 0.000 2.275 98 R HA -0.099 4.241 4.340 0.000 0.000 0.199 98 R C 0.389 176.873 176.300 0.306 0.000 0.989 98 R CA -0.087 56.132 56.100 0.198 0.000 1.016 98 R CB -0.285 30.105 30.300 0.149 0.000 0.918 98 R HN 0.075 nan 8.270 nan 0.000 0.473 99 F N 1.611 121.626 119.950 0.109 0.000 3.040 99 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 99 F C -0.676 175.212 175.800 0.146 0.000 0.948 99 F CA 1.590 59.666 58.000 0.127 0.000 1.022 99 F CB -1.072 38.002 39.000 0.123 0.000 1.023 99 F HN 0.554 nan 8.300 nan 0.000 0.742 100 Q N -0.104 119.772 119.800 0.126 0.000 2.503 100 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 100 Q C 0.486 176.559 176.000 0.122 0.000 0.982 100 Q CA -0.120 55.745 55.803 0.103 0.000 0.907 100 Q CB 1.925 30.738 28.738 0.126 0.000 1.467 100 Q HN 1.058 nan 8.270 nan 0.000 0.394 101 G N 2.151 111.015 108.800 0.107 0.000 2.160 101 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 101 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 101 G C -0.786 174.225 174.900 0.186 0.000 1.008 101 G CA 0.437 45.609 45.100 0.120 0.000 0.724 101 G HN 0.478 nan 8.290 nan 0.000 0.514 102 F N 2.044 122.011 119.950 0.029 0.000 2.391 102 F HA 0.692 5.219 4.527 -0.000 0.000 0.359 102 F C -0.045 175.790 175.800 0.058 0.000 1.122 102 F CA -1.703 56.336 58.000 0.066 0.000 1.120 102 F CB 1.023 40.037 39.000 0.023 0.000 1.142 102 F HN 0.154 nan 8.300 nan 0.000 0.483 103 H N 7.722 126.438 119.070 -0.590 0.000 2.974 103 H HA 0.343 4.899 4.556 0.000 0.000 0.285 103 H C -2.781 172.185 175.328 -0.603 0.000 1.227 103 H CA -2.292 53.431 56.048 -0.542 0.000 1.569 103 H CB 1.162 30.783 29.762 -0.236 0.000 1.648 103 H HN 0.424 nan 8.280 nan 0.000 0.521 104 P HA 0.226 nan 4.420 nan 0.000 0.275 104 P C -2.847 174.315 177.300 -0.229 0.000 1.227 104 P CA -1.566 61.260 63.100 -0.457 0.000 0.781 104 P CB 0.852 32.278 31.700 -0.456 0.000 0.906 105 P HA 0.028 nan 4.420 nan 0.000 0.264 105 P C 1.141 178.337 177.300 -0.174 0.000 1.193 105 P CA 1.266 64.271 63.100 -0.158 0.000 0.763 105 P CB -0.158 31.479 31.700 -0.106 0.000 0.810 106 G N 2.042 110.743 108.800 -0.164 0.000 2.175 106 G HA2 -0.178 3.782 3.960 0.000 0.000 0.265 106 G HA3 -0.178 3.782 3.960 0.000 0.000 0.265 106 G C 0.595 175.280 174.900 -0.357 0.000 0.979 106 G CA 0.139 45.132 45.100 -0.179 0.000 0.663 106 G HN 0.885 nan 8.290 nan 0.000 0.533 107 G N -1.158 107.405 108.800 -0.396 0.000 3.107 107 G HA2 0.663 4.623 3.960 0.000 0.000 0.232 107 G HA3 0.663 4.623 3.960 0.000 0.000 0.232 107 G C -0.545 174.124 174.900 -0.385 0.000 1.339 107 G CA -0.447 44.249 45.100 -0.673 0.000 1.033 107 G HN 0.352 nan 8.290 nan 0.000 0.567 108 E N 0.048 119.995 120.200 -0.422 0.000 2.231 108 E HA 0.418 4.768 4.350 0.000 0.000 0.277 108 E C 0.039 176.381 176.600 -0.430 0.000 0.999 108 E CA -0.389 55.823 56.400 -0.313 0.000 0.827 108 E CB 1.626 31.196 29.700 -0.218 0.000 1.101 108 E HN 0.504 nan 8.360 nan 0.000 0.393 109 S N 2.006 117.338 115.700 -0.613 0.000 2.592 109 S HA 0.054 4.524 4.470 0.000 0.000 0.271 109 S C 0.873 175.326 174.600 -0.246 0.000 1.326 109 S CA -0.655 57.099 58.200 -0.745 0.000 1.024 109 S CB 0.944 63.611 63.200 -0.889 0.000 0.921 109 S HN 0.526 nan 8.310 nan 0.000 0.527 110 L N 2.579 123.736 121.223 -0.109 0.000 2.191 110 L HA -0.052 4.288 4.340 0.000 0.000 0.212 110 L C 2.622 179.522 176.870 0.050 0.000 1.103 110 L CA 2.299 57.145 54.840 0.010 0.000 0.769 110 L CB -1.158 40.873 42.059 -0.046 0.000 0.908 110 L HN 1.006 nan 8.230 nan 0.000 0.438 111 S N -1.244 114.456 115.700 -0.000 0.000 2.387 111 S HA -0.042 4.428 4.470 0.000 0.000 0.226 111 S C 2.097 176.728 174.600 0.051 0.000 1.026 111 S CA 0.633 58.856 58.200 0.039 0.000 0.972 111 S CB -0.725 62.489 63.200 0.023 0.000 0.814 111 S HN 0.415 nan 8.310 nan 0.000 0.477 112 A N 1.120 123.948 122.820 0.014 0.000 1.929 112 A HA 0.151 4.471 4.320 0.000 0.000 0.216 112 A C 1.909 179.550 177.584 0.095 0.000 1.176 112 A CA 1.160 53.219 52.037 0.036 0.000 0.628 112 A CB -0.990 18.003 19.000 -0.011 0.000 0.816 112 A HN 0.577 nan 8.150 nan 0.000 0.444 113 F N 0.957 120.877 119.950 -0.049 0.000 2.075 113 F HA -0.194 4.333 4.527 0.000 0.000 0.297 113 F C 2.392 178.182 175.800 -0.016 0.000 1.113 113 F CA 2.228 60.208 58.000 -0.034 0.000 1.218 113 F CB -0.599 38.356 39.000 -0.075 0.000 0.984 113 F HN 0.307 nan 8.300 nan 0.000 0.472 114 Q N -0.160 119.553 119.800 -0.145 0.000 2.124 114 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 114 Q C 2.247 178.236 176.000 -0.019 0.000 0.977 114 Q CA 1.473 57.162 55.803 -0.190 0.000 0.850 114 Q CB -0.467 28.400 28.738 0.215 0.000 0.901 114 Q HN 0.480 nan 8.270 nan 0.000 0.429 115 E N 1.658 121.897 120.200 0.066 0.000 2.058 115 E HA -0.229 4.121 4.350 0.000 0.000 0.194 115 E C 1.952 178.585 176.600 0.054 0.000 0.997 115 E CA 1.590 58.055 56.400 0.108 0.000 0.801 115 E CB 0.044 29.795 29.700 0.086 0.000 0.746 115 E HN 0.449 nan 8.360 nan 0.000 0.450 116 R N -0.255 120.235 120.500 -0.017 0.000 2.119 116 R HA 0.006 4.346 4.340 0.000 0.000 0.222 116 R C 2.404 178.649 176.300 -0.092 0.000 1.088 116 R CA 1.152 57.246 56.100 -0.011 0.000 0.984 116 R CB -0.683 29.632 30.300 0.026 0.000 0.884 116 R HN -0.045 nan 8.270 nan 0.000 0.447 117 V N 1.190 120.911 119.914 -0.322 0.000 2.261 117 V HA -0.212 3.908 4.120 0.000 0.000 0.246 117 V C 2.076 177.957 176.094 -0.355 0.000 1.047 117 V CA 1.817 63.830 62.300 -0.478 0.000 1.015 117 V CB -0.573 30.693 31.823 -0.927 0.000 0.642 117 V HN 0.182 nan 8.190 nan 0.000 0.446 118 F N 0.072 119.980 119.950 -0.070 0.000 2.259 118 F HA -0.019 4.508 4.527 0.000 0.000 0.298 118 F C 2.499 178.304 175.800 0.010 0.000 1.088 118 F CA 1.411 59.408 58.000 -0.006 0.000 1.358 118 F CB -0.626 38.419 39.000 0.075 0.000 1.040 118 F HN -0.008 nan 8.300 nan 0.000 0.505 119 R N -0.321 120.278 120.500 0.165 0.000 2.096 119 R HA -0.209 4.131 4.340 0.000 0.000 0.235 119 R C 2.298 178.623 176.300 0.042 0.000 1.127 119 R CA 1.459 57.622 56.100 0.105 0.000 0.968 119 R CB -0.641 29.716 30.300 0.095 0.000 0.861 119 R HN 0.286 nan 8.270 nan 0.000 0.440 120 F N 1.270 121.152 119.950 -0.113 0.000 2.075 120 F HA -0.142 4.385 4.527 0.000 0.000 0.297 120 F C 1.806 177.439 175.800 -0.277 0.000 1.113 120 F CA 1.493 59.364 58.000 -0.215 0.000 1.218 120 F CB -0.339 38.506 39.000 -0.258 0.000 0.984 120 F HN -0.043 nan 8.300 nan 0.000 0.472 121 L N 0.083 121.151 121.223 -0.259 0.000 2.042 121 L HA -0.215 4.125 4.340 0.000 0.000 0.210 121 L C 2.412 179.094 176.870 -0.314 0.000 1.076 121 L CA 1.335 55.901 54.840 -0.456 0.000 0.749 121 L CB -0.885 40.823 42.059 -0.585 0.000 0.893 121 L HN 0.124 nan 8.230 nan 0.000 0.432 122 E N 0.308 120.468 120.200 -0.067 0.000 2.204 122 E HA -0.121 4.229 4.350 0.000 0.000 0.194 122 E C 2.177 178.720 176.600 -0.096 0.000 0.989 122 E CA 1.157 57.582 56.400 0.041 0.000 0.824 122 E CB -0.486 29.276 29.700 0.104 0.000 0.756 122 E HN 0.495 nan 8.360 nan 0.000 0.477 123 G N 0.685 109.342 108.800 -0.237 0.000 2.650 123 G HA2 -0.020 3.940 3.960 0.000 0.000 0.214 123 G HA3 -0.020 3.940 3.960 0.000 0.000 0.214 123 G C 0.750 175.432 174.900 -0.363 0.000 1.136 123 G CA -0.252 44.685 45.100 -0.272 0.000 0.789 123 G HN 0.132 nan 8.290 nan 0.000 0.536 124 L N 0.343 121.269 121.223 -0.495 0.000 2.490 124 L HA 0.148 4.488 4.340 0.000 0.000 0.274 124 L C 1.024 177.765 176.870 -0.215 0.000 1.201 124 L CA 0.271 54.826 54.840 -0.475 0.000 0.869 124 L CB 0.903 42.642 42.059 -0.533 0.000 1.123 124 L HN 0.084 nan 8.230 nan 0.000 0.484 125 K N 2.487 122.803 120.400 -0.141 0.000 2.414 125 K HA 0.498 4.818 4.320 0.000 0.000 0.204 125 K C -0.322 176.277 176.600 -0.002 0.000 1.026 125 K CA -0.121 56.137 56.287 -0.048 0.000 1.108 125 K CB 0.976 33.461 32.500 -0.025 0.000 0.855 125 K HN 0.690 nan 8.250 nan 0.000 0.517 126 A N 1.165 123.987 122.820 0.003 0.000 2.583 126 A HA 0.450 4.770 4.320 0.000 0.000 0.292 126 A C -3.026 174.597 177.584 0.066 0.000 1.045 126 A CA -1.281 50.786 52.037 0.049 0.000 0.672 126 A CB 0.647 19.695 19.000 0.079 0.000 1.283 126 A HN -0.146 nan 8.150 nan 0.000 0.419 127 P HA 0.432 nan 4.420 nan 0.000 0.269 127 P C -0.164 177.231 177.300 0.158 0.000 1.211 127 P CA 0.887 64.057 63.100 0.116 0.000 0.781 127 P CB 0.718 32.497 31.700 0.132 0.000 0.877 128 A N 0.999 123.926 122.820 0.178 0.000 2.586 128 A HA 0.553 4.874 4.320 0.000 0.000 0.291 128 A C -1.589 176.108 177.584 0.188 0.000 1.062 128 A CA -0.490 51.686 52.037 0.232 0.000 0.666 128 A CB 0.871 20.081 19.000 0.351 0.000 1.281 128 A HN 0.241 nan 8.150 nan 0.000 0.421 129 V N 1.283 121.259 119.914 0.103 0.000 2.370 129 V HA 0.483 4.603 4.120 0.000 0.000 0.283 129 V C -0.606 175.397 176.094 -0.152 0.000 1.023 129 V CA -0.199 62.021 62.300 -0.134 0.000 0.857 129 V CB 1.021 32.533 31.823 -0.518 0.000 0.985 129 V HN 0.620 nan 8.190 nan 0.000 0.443 130 L N 5.480 126.588 121.223 -0.192 0.000 2.294 130 L HA 0.543 4.883 4.340 0.000 0.000 0.283 130 L C -0.849 175.847 176.870 -0.290 0.000 1.015 130 L CA -0.266 54.517 54.840 -0.095 0.000 0.831 130 L CB 0.995 43.047 42.059 -0.011 0.000 1.217 130 L HN 0.441 nan 8.230 nan 0.000 0.420 131 F N 2.164 122.098 119.950 -0.028 0.000 2.413 131 F HA 0.417 4.944 4.527 0.000 0.000 0.359 131 F C 0.861 176.618 175.800 -0.070 0.000 1.122 131 F CA 0.226 58.187 58.000 -0.064 0.000 1.160 131 F CB 1.308 40.264 39.000 -0.074 0.000 1.146 131 F HN 0.478 nan 8.300 nan 0.000 0.514 132 T N 2.093 116.642 114.554 -0.009 0.000 2.565 132 T HA 0.443 4.793 4.350 0.000 0.000 0.253 132 T C -0.956 173.593 174.700 -0.252 0.000 0.868 132 T CA -0.452 61.613 62.100 -0.058 0.000 1.213 132 T CB 0.705 69.590 68.868 0.029 0.000 1.518 132 T HN 0.509 nan 8.240 nan 0.000 0.474 133 H N -1.303 117.835 119.070 0.113 0.000 2.855 133 H HA 0.400 4.956 4.556 -0.000 0.000 0.363 133 H C 1.271 176.624 175.328 0.042 0.000 1.185 133 H CA -0.275 55.830 56.048 0.094 0.000 1.174 133 H CB 1.496 31.388 29.762 0.216 0.000 1.857 133 H HN 0.815 nan 8.280 nan 0.000 0.565 134 G N 0.326 109.199 108.800 0.122 0.000 2.476 134 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 134 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 134 G C 1.608 176.597 174.900 0.148 0.000 1.164 134 G CA 0.985 46.132 45.100 0.078 0.000 0.768 134 G HN 0.673 nan 8.290 nan 0.000 0.560 135 G N 0.020 108.954 108.800 0.224 0.000 2.432 135 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 135 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 135 G C 1.748 176.942 174.900 0.490 0.000 1.135 135 G CA 1.216 46.503 45.100 0.311 0.000 0.767 135 G HN 0.365 nan 8.290 nan 0.000 0.550 136 V N 0.413 120.581 119.914 0.423 0.000 2.323 136 V HA -0.126 3.994 4.120 0.000 0.000 0.244 136 V C 2.982 179.114 176.094 0.064 0.000 1.041 136 V CA 1.290 63.725 62.300 0.225 0.000 1.025 136 V CB -0.315 31.595 31.823 0.146 0.000 0.656 136 V HN 0.235 nan 8.190 nan 0.000 0.451 137 V N 0.255 120.205 119.914 0.061 0.000 2.407 137 V HA -0.276 3.844 4.120 0.000 0.000 0.248 137 V C 2.571 178.666 176.094 0.002 0.000 1.055 137 V CA 2.430 64.730 62.300 0.001 0.000 1.049 137 V CB -0.817 30.999 31.823 -0.012 0.000 0.662 137 V HN 0.506 nan 8.190 nan 0.000 0.455 138 R N 0.228 120.743 120.500 0.025 0.000 2.081 138 R HA -0.143 4.197 4.340 0.000 0.000 0.235 138 R C 2.320 178.550 176.300 -0.116 0.000 1.131 138 R CA 1.608 57.671 56.100 -0.061 0.000 0.960 138 R CB -0.435 29.825 30.300 -0.065 0.000 0.856 138 R HN 0.473 nan 8.270 nan 0.000 0.436 139 A N 0.304 123.156 122.820 0.053 0.000 1.902 139 A HA -0.111 4.209 4.320 0.000 0.000 0.217 139 A C 2.255 179.960 177.584 0.202 0.000 1.181 139 A CA 1.659 53.792 52.037 0.160 0.000 0.623 139 A CB -0.558 18.556 19.000 0.190 0.000 0.818 139 A HN 0.234 nan 8.150 nan 0.000 0.443 140 V N 0.116 120.087 119.914 0.096 0.000 2.307 140 V HA -0.250 3.870 4.120 0.000 0.000 0.245 140 V C 2.574 178.810 176.094 0.236 0.000 1.045 140 V CA 1.917 64.349 62.300 0.220 0.000 1.024 140 V CB -0.793 31.040 31.823 0.016 0.000 0.651 140 V HN 0.570 nan 8.190 nan 0.000 0.449 141 L N -0.545 120.731 121.223 0.089 0.000 2.042 141 L HA -0.211 4.129 4.340 0.000 0.000 0.210 141 L C 2.805 179.694 176.870 0.033 0.000 1.076 141 L CA 1.761 56.627 54.840 0.044 0.000 0.749 141 L CB -0.610 41.438 42.059 -0.019 0.000 0.893 141 L HN 0.253 nan 8.230 nan 0.000 0.432 142 R N -0.208 120.289 120.500 -0.006 0.000 2.096 142 R HA -0.116 4.224 4.340 0.000 0.000 0.235 142 R C 2.375 178.709 176.300 0.057 0.000 1.127 142 R CA 1.192 57.275 56.100 -0.028 0.000 0.968 142 R CB -0.435 29.771 30.300 -0.158 0.000 0.861 142 R HN 0.349 nan 8.270 nan 0.000 0.440 143 A N 0.903 123.822 122.820 0.164 0.000 2.019 143 A HA -0.078 4.242 4.320 0.000 0.000 0.219 143 A C 1.801 179.402 177.584 0.030 0.000 1.164 143 A CA 1.038 53.152 52.037 0.128 0.000 0.644 143 A CB -0.222 18.953 19.000 0.292 0.000 0.805 143 A HN 0.200 nan 8.150 nan 0.000 0.449 144 L N -1.218 120.040 121.223 0.059 0.000 2.653 144 L HA 0.264 4.604 4.340 0.000 0.000 0.231 144 L C 1.459 178.318 176.870 -0.018 0.000 1.153 144 L CA 0.374 55.212 54.840 -0.002 0.000 0.933 144 L CB -0.174 41.907 42.059 0.037 0.000 1.175 144 L HN 0.528 nan 8.230 nan 0.000 0.473 145 G N 0.231 109.024 108.800 -0.012 0.000 2.143 145 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 145 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 145 G C 0.064 174.952 174.900 -0.021 0.000 0.991 145 G CA 0.023 45.111 45.100 -0.020 0.000 0.689 145 G HN 0.464 nan 8.290 nan 0.000 0.522 146 E N -0.117 120.072 120.200 -0.019 0.000 2.244 146 E HA 0.423 4.773 4.350 0.000 0.000 0.266 146 E C -1.046 175.529 176.600 -0.041 0.000 0.914 146 E CA -0.953 55.431 56.400 -0.027 0.000 0.794 146 E CB 1.523 31.208 29.700 -0.024 0.000 1.210 146 E HN 0.152 nan 8.360 nan 0.000 0.414 147 D N 0.326 120.700 120.400 -0.044 0.000 2.312 147 D HA 0.191 4.831 4.640 0.000 0.000 0.252 147 D C 0.083 176.343 176.300 -0.068 0.000 1.150 147 D CA -0.061 53.903 54.000 -0.060 0.000 0.870 147 D CB 0.776 41.548 40.800 -0.045 0.000 1.153 147 D HN 0.542 nan 8.370 nan 0.000 0.457 148 G N 4.186 112.926 108.800 -0.101 0.000 4.084 148 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 148 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 148 G C -0.243 174.610 174.900 -0.078 0.000 1.303 148 G CA -0.389 44.656 45.100 -0.092 0.000 1.289 148 G HN 0.490 nan 8.290 nan 0.000 0.609 149 L N 1.580 122.764 121.223 -0.065 0.000 2.313 149 L HA 0.767 5.107 4.340 0.000 0.000 0.283 149 L C -0.578 176.264 176.870 -0.047 0.000 1.013 149 L CA -0.979 53.826 54.840 -0.058 0.000 0.816 149 L CB 1.911 43.931 42.059 -0.065 0.000 1.236 149 L HN 0.058 nan 8.230 nan 0.000 0.419 150 V N 2.469 122.357 119.914 -0.043 0.000 2.851 150 V HA 0.654 4.774 4.120 0.000 0.000 0.307 150 V C -2.714 173.358 176.094 -0.036 0.000 1.129 150 V CA -1.911 60.367 62.300 -0.035 0.000 0.932 150 V CB 1.447 33.251 31.823 -0.033 0.000 1.024 150 V HN 0.595 nan 8.190 nan 0.000 0.426 151 P HA 0.354 nan 4.420 nan 0.000 0.270 151 P C -2.816 174.467 177.300 -0.028 0.000 1.223 151 P CA -1.186 61.901 63.100 -0.022 0.000 0.785 151 P CB -0.399 31.297 31.700 -0.008 0.000 0.923 152 P HA 0.083 nan 4.420 nan 0.000 0.268 152 P C 0.936 178.236 177.300 0.000 0.000 1.204 152 P CA 1.051 64.129 63.100 -0.037 0.000 0.768 152 P CB 0.057 31.758 31.700 0.001 0.000 0.842 153 G N 1.562 110.363 108.800 0.002 0.000 2.179 153 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 153 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 153 G C 0.332 175.258 174.900 0.043 0.000 0.977 153 G CA 0.367 45.494 45.100 0.045 0.000 0.641 153 G HN 0.836 nan 8.290 nan 0.000 0.533 154 S N -0.614 115.098 115.700 0.020 0.000 2.745 154 S HA 0.973 5.443 4.470 0.000 0.000 0.292 154 S C 0.041 174.660 174.600 0.032 0.000 1.133 154 S CA 0.532 58.751 58.200 0.032 0.000 0.998 154 S CB 2.590 65.800 63.200 0.017 0.000 1.087 154 S HN 2.028 nan 8.310 nan 0.000 0.551 155 A N -0.209 122.649 122.820 0.064 0.000 2.587 155 A HA 0.812 5.132 4.320 0.000 0.000 0.293 155 A C -1.152 176.461 177.584 0.049 0.000 1.087 155 A CA -0.688 51.397 52.037 0.079 0.000 0.692 155 A CB 1.586 20.703 19.000 0.194 0.000 1.291 155 A HN 1.710 nan 8.150 nan 0.000 0.407 156 V N 0.636 120.532 119.914 -0.029 0.000 2.638 156 V HA 0.780 4.900 4.120 0.000 0.000 0.306 156 V C -0.068 175.806 176.094 -0.367 0.000 1.052 156 V CA 0.065 62.271 62.300 -0.157 0.000 0.885 156 V CB 1.418 33.174 31.823 -0.112 0.000 0.999 156 V HN 1.933 nan 8.190 nan 0.000 0.424 157 A N 6.287 128.681 122.820 -0.711 0.000 2.290 157 A HA 0.826 5.146 4.320 0.000 0.000 0.310 157 A C -0.340 176.939 177.584 -0.508 0.000 1.202 157 A CA -0.024 51.379 52.037 -1.055 0.000 0.837 157 A CB 1.205 19.077 19.000 -1.880 0.000 1.139 157 A HN 1.943 nan 8.150 nan 0.000 0.509 158 V N -0.001 119.707 119.914 -0.344 0.000 2.823 158 V HA 0.625 4.745 4.120 0.000 0.000 0.312 158 V C -0.645 175.421 176.094 -0.046 0.000 1.072 158 V CA -0.841 61.386 62.300 -0.122 0.000 0.937 158 V CB 1.991 33.830 31.823 0.025 0.000 1.013 158 V HN 0.741 nan 8.190 nan 0.000 0.430 159 D N 4.728 125.124 120.400 -0.008 0.000 2.522 159 D HA 0.119 4.759 4.640 0.000 0.000 0.218 159 D C -0.183 176.171 176.300 0.090 0.000 1.149 159 D CA -0.430 53.588 54.000 0.030 0.000 0.981 159 D CB 0.157 40.949 40.800 -0.012 0.000 1.041 159 D HN 0.754 nan 8.370 nan 0.000 0.518 160 W N 4.923 126.187 121.300 -0.060 0.000 2.216 160 W HA 0.220 4.880 4.660 0.000 0.000 0.326 160 W C -2.153 174.341 176.519 -0.041 0.000 1.319 160 W CA -1.650 55.668 57.345 -0.045 0.000 1.213 160 W CB 1.316 30.753 29.460 -0.039 0.000 1.171 160 W HN 0.317 nan 8.180 nan 0.000 0.557 161 P HA 0.289 nan 4.420 nan 0.000 0.228 161 P C 0.222 177.160 177.300 -0.603 0.000 1.873 161 P CA 0.007 62.320 63.100 -1.311 0.000 1.033 161 P CB 0.360 30.923 31.700 -1.896 0.000 1.707 162 R N 0.833 121.162 120.500 -0.285 0.000 2.102 162 R HA 0.240 4.580 4.340 0.000 0.000 0.208 162 R C 0.889 177.114 176.300 -0.125 0.000 1.131 162 R CA 0.718 56.703 56.100 -0.192 0.000 1.054 162 R CB 0.407 30.630 30.300 -0.128 0.000 0.954 162 R HN 0.263 nan 8.270 nan 0.000 0.465 163 R N -1.336 119.122 120.500 -0.072 0.000 2.728 163 R HA 0.307 4.647 4.340 0.000 0.000 0.274 163 R C -1.312 174.969 176.300 -0.031 0.000 1.030 163 R CA -0.889 55.182 56.100 -0.048 0.000 0.876 163 R CB 1.063 31.331 30.300 -0.053 0.000 1.259 163 R HN -0.199 nan 8.270 nan 0.000 0.468 164 V N 2.479 122.370 119.914 -0.039 0.000 2.614 164 V HA 0.094 4.214 4.120 0.000 0.000 0.291 164 V C 1.348 177.389 176.094 -0.089 0.000 1.049 164 V CA -0.138 62.122 62.300 -0.067 0.000 1.038 164 V CB 1.074 32.860 31.823 -0.062 0.000 0.980 164 V HN 0.632 nan 8.190 nan 0.000 0.481 165 L N 4.789 125.927 121.223 -0.142 0.000 2.145 165 L HA 0.290 4.630 4.340 0.000 0.000 0.201 165 L C 0.450 177.242 176.870 -0.130 0.000 1.075 165 L CA 1.002 55.760 54.840 -0.137 0.000 0.773 165 L CB 0.355 42.300 42.059 -0.191 0.000 0.936 165 L HN 0.504 nan 8.230 nan 0.000 0.451 166 V N -0.678 119.118 119.914 -0.196 0.000 3.177 166 V HA 0.351 4.471 4.120 0.000 0.000 0.287 166 V C -1.499 174.503 176.094 -0.154 0.000 1.465 166 V CA -0.787 61.433 62.300 -0.133 0.000 1.020 166 V CB 2.431 34.206 31.823 -0.080 0.000 1.152 166 V HN 0.122 nan 8.190 nan 0.000 0.448 167 R N 3.485 123.945 120.500 -0.067 0.000 2.460 167 R HA 0.665 5.005 4.340 0.000 0.000 0.303 167 R C -1.373 174.943 176.300 0.026 0.000 0.968 167 R CA -0.782 55.295 56.100 -0.038 0.000 0.889 167 R CB 1.984 32.267 30.300 -0.029 0.000 1.123 167 R HN 0.486 nan 8.270 nan 0.000 0.455 168 L N 2.433 123.698 121.223 0.070 0.000 2.324 168 L HA 0.480 4.820 4.340 0.000 0.000 0.274 168 L C -1.040 175.877 176.870 0.078 0.000 1.012 168 L CA -0.150 54.759 54.840 0.116 0.000 0.859 168 L CB 1.364 43.565 42.059 0.237 0.000 1.224 168 L HN 0.770 nan 8.230 nan 0.000 0.429 169 A N 6.204 129.056 122.820 0.052 0.000 2.287 169 A HA 0.775 5.095 4.320 0.000 0.000 0.317 169 A C -0.801 176.806 177.584 0.038 0.000 1.220 169 A CA -0.535 51.524 52.037 0.037 0.000 0.835 169 A CB 0.554 19.567 19.000 0.021 0.000 1.180 169 A HN 0.693 nan 8.150 nan 0.000 0.500 170 L N 0.000 121.246 121.223 0.038 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.862 54.840 0.036 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502