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 2hyj_1_A DATA FIRST_RESID 8 DATA SEQUENCE AEAQATRGRI LGRAAEIASE EGLDGITIGR LAEELEMSKS GVHKHFGTKE DATA SEQUENCE TLQISTLDKA FVDFWHRVVE PALAEPPGLR RLRAVCANSV GYLEEPLLPG DATA SEQUENCE GCLLTAALSE YDGRPGRVRD AVAEVWSRWR EQLRADLTAA VDKGELPAGF DATA SEQUENCE DVEQALFEIV AAGLALNAAM QLQHDRTAAD RARRAIERAL AQS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.597 177.584 0.021 0.000 1.274 8 A CA 0.000 52.043 52.037 0.009 0.000 0.836 8 A CB 0.000 19.002 19.000 0.004 0.000 0.831 9 E N 0.056 120.271 120.200 0.024 0.000 2.526 9 E HA 0.162 4.510 4.350 -0.003 0.000 0.198 9 E C 1.385 178.016 176.600 0.052 0.000 1.091 9 E CA 0.690 57.108 56.400 0.030 0.000 0.880 9 E CB -0.089 29.625 29.700 0.024 0.000 0.873 9 E HN 0.635 nan 8.360 nan 0.000 0.527 10 A N 1.609 124.473 122.820 0.072 0.000 1.902 10 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 10 A C 2.277 179.951 177.584 0.150 0.000 1.181 10 A CA 1.727 53.860 52.037 0.160 0.000 0.623 10 A CB -0.572 18.495 19.000 0.112 0.000 0.818 10 A HN 0.356 nan 8.150 nan 0.000 0.443 11 Q N 0.000 119.848 119.800 0.079 0.000 2.112 11 Q HA -0.125 4.213 4.340 -0.003 0.000 0.206 11 Q C 1.961 177.981 176.000 0.034 0.000 0.987 11 Q CA 2.409 58.244 55.803 0.054 0.000 0.858 11 Q CB -0.550 28.208 28.738 0.034 0.000 0.905 11 Q HN 0.569 nan 8.270 nan 0.000 0.420 12 A N -0.746 122.090 122.820 0.026 0.000 1.898 12 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 12 A C 2.295 179.874 177.584 -0.008 0.000 1.181 12 A CA 1.841 53.885 52.037 0.012 0.000 0.620 12 A CB -0.980 18.028 19.000 0.013 0.000 0.819 12 A HN 0.511 nan 8.150 nan 0.000 0.442 13 T N -0.788 113.753 114.554 -0.023 0.000 2.777 13 T HA -0.132 4.216 4.350 -0.003 0.000 0.266 13 T C 2.063 176.637 174.700 -0.210 0.000 1.040 13 T CA 1.405 63.447 62.100 -0.098 0.000 1.141 13 T CB -0.229 68.590 68.868 -0.082 0.000 0.868 13 T HN 0.536 nan 8.240 nan 0.000 0.444 14 R N 0.560 120.911 120.500 -0.249 0.000 2.083 14 R HA -0.105 4.233 4.340 -0.003 0.000 0.237 14 R C 2.709 179.032 176.300 0.037 0.000 1.137 14 R CA 1.728 57.740 56.100 -0.146 0.000 0.951 14 R CB -0.727 29.575 30.300 0.003 0.000 0.851 14 R HN 0.455 nan 8.270 nan 0.000 0.434 15 G N 0.142 108.956 108.800 0.023 0.000 2.422 15 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 15 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 15 G C 1.466 176.378 174.900 0.020 0.000 1.146 15 G CA 0.513 45.634 45.100 0.035 0.000 0.769 15 G HN 0.298 nan 8.290 nan 0.000 0.547 16 R N -0.260 120.240 120.500 0.001 0.000 2.083 16 R HA -0.004 4.334 4.340 -0.003 0.000 0.237 16 R C 2.621 178.921 176.300 -0.001 0.000 1.137 16 R CA 1.325 57.423 56.100 -0.002 0.000 0.951 16 R CB -0.354 29.939 30.300 -0.012 0.000 0.851 16 R HN 0.408 nan 8.270 nan 0.000 0.434 17 I N 0.634 121.204 120.570 0.001 0.000 2.142 17 I HA -0.324 3.844 4.170 -0.003 0.000 0.240 17 I C 2.223 178.324 176.117 -0.026 0.000 1.078 17 I CA 1.394 62.701 61.300 0.011 0.000 1.343 17 I CB -0.281 37.777 38.000 0.097 0.000 1.046 17 I HN 0.180 nan 8.210 nan 0.000 0.405 18 L N 0.323 121.542 121.223 -0.007 0.000 2.093 18 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 18 L C 2.701 179.559 176.870 -0.020 0.000 1.085 18 L CA 1.433 56.245 54.840 -0.046 0.000 0.755 18 L CB -1.188 40.882 42.059 0.019 0.000 0.904 18 L HN 0.342 nan 8.230 nan 0.000 0.435 19 G N 0.052 108.854 108.800 0.005 0.000 2.459 19 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 19 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 19 G C 1.707 176.609 174.900 0.003 0.000 1.183 19 G CA 0.908 46.014 45.100 0.011 0.000 0.776 19 G HN 0.189 nan 8.290 nan 0.000 0.552 20 R N 1.048 121.546 120.500 -0.004 0.000 2.092 20 R HA 0.161 4.499 4.340 -0.003 0.000 0.231 20 R C 2.767 179.058 176.300 -0.014 0.000 1.119 20 R CA 1.697 57.794 56.100 -0.005 0.000 0.970 20 R CB -0.849 29.448 30.300 -0.004 0.000 0.864 20 R HN 0.255 nan 8.270 nan 0.000 0.440 21 A N 0.198 122.998 122.820 -0.033 0.000 1.902 21 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 21 A C 2.353 179.919 177.584 -0.029 0.000 1.181 21 A CA 1.764 53.772 52.037 -0.048 0.000 0.623 21 A CB -1.024 17.913 19.000 -0.106 0.000 0.818 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 A N -0.157 122.652 122.820 -0.018 0.000 1.902 22 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 22 A C 1.893 179.485 177.584 0.012 0.000 1.181 22 A CA 1.650 53.689 52.037 0.004 0.000 0.623 22 A CB -0.531 18.482 19.000 0.021 0.000 0.818 22 A HN 0.642 nan 8.150 nan 0.000 0.443 23 E N -0.168 120.038 120.200 0.010 0.000 2.038 23 E HA -0.192 4.157 4.350 -0.003 0.000 0.195 23 E C 1.904 178.508 176.600 0.007 0.000 1.000 23 E CA 1.475 57.881 56.400 0.010 0.000 0.803 23 E CB -0.361 29.344 29.700 0.009 0.000 0.750 23 E HN 0.683 nan 8.360 nan 0.000 0.448 24 I N 1.161 121.732 120.570 0.003 0.000 2.127 24 I HA -0.304 3.864 4.170 -0.003 0.000 0.241 24 I C 2.543 178.665 176.117 0.007 0.000 1.075 24 I CA 1.179 62.481 61.300 0.003 0.000 1.334 24 I CB -0.338 37.662 38.000 -0.001 0.000 1.040 24 I HN 0.107 nan 8.210 nan 0.000 0.405 25 A N 0.529 123.353 122.820 0.008 0.000 2.019 25 A HA -0.205 4.114 4.320 -0.003 0.000 0.219 25 A C 2.445 180.044 177.584 0.024 0.000 1.164 25 A CA 1.907 53.956 52.037 0.019 0.000 0.644 25 A CB -0.794 18.218 19.000 0.019 0.000 0.805 25 A HN 0.555 nan 8.150 nan 0.000 0.449 26 S N -0.331 115.380 115.700 0.019 0.000 2.442 26 S HA -0.151 4.317 4.470 -0.003 0.000 0.236 26 S C 1.420 176.026 174.600 0.009 0.000 1.007 26 S CA 1.486 59.697 58.200 0.017 0.000 0.965 26 S CB -0.260 62.948 63.200 0.013 0.000 0.773 26 S HN 0.717 nan 8.310 nan 0.000 0.504 27 E N 0.312 120.517 120.200 0.007 0.000 2.399 27 E HA 0.143 4.491 4.350 -0.003 0.000 0.205 27 E C 1.591 178.193 176.600 0.003 0.000 0.906 27 E CA 0.302 56.704 56.400 0.003 0.000 0.998 27 E CB 0.185 29.886 29.700 0.003 0.000 1.002 27 E HN 0.633 nan 8.360 nan 0.000 0.501 28 E N 0.528 120.733 120.200 0.008 0.000 2.460 28 E HA 0.181 4.529 4.350 -0.003 0.000 0.200 28 E C 0.412 177.018 176.600 0.011 0.000 1.011 28 E CA 0.213 56.617 56.400 0.007 0.000 0.912 28 E CB 1.189 30.894 29.700 0.007 0.000 0.953 28 E HN 0.177 nan 8.360 nan 0.000 0.494 29 G N 0.813 109.627 108.800 0.023 0.000 2.663 29 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.686 29 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.686 29 G C 0.208 175.152 174.900 0.073 0.000 1.246 29 G CA -0.611 44.516 45.100 0.045 0.000 0.795 29 G HN 0.108 nan 8.290 nan 0.000 0.627 30 L N 0.425 121.735 121.223 0.145 0.000 2.275 30 L HA -0.003 4.335 4.340 -0.003 0.000 0.215 30 L C 2.671 179.632 176.870 0.152 0.000 1.119 30 L CA 1.882 56.813 54.840 0.151 0.000 0.790 30 L CB -0.268 41.907 42.059 0.193 0.000 0.919 30 L HN 0.830 nan 8.230 nan 0.000 0.443 31 D N -0.616 119.882 120.400 0.163 0.000 2.347 31 D HA -0.094 4.544 4.640 -0.003 0.000 0.215 31 D C 1.833 178.165 176.300 0.052 0.000 0.976 31 D CA 0.914 54.981 54.000 0.112 0.000 0.884 31 D CB -0.302 40.529 40.800 0.052 0.000 0.915 31 D HN 0.160 nan 8.370 nan 0.000 0.526 32 G N 0.277 109.101 108.800 0.040 0.000 2.848 32 G HA2 0.109 4.067 3.960 -0.003 0.000 0.208 32 G HA3 0.109 4.067 3.960 -0.003 0.000 0.208 32 G C 0.666 175.576 174.900 0.017 0.000 1.152 32 G CA -0.282 44.831 45.100 0.022 0.000 0.789 32 G HN 0.311 nan 8.290 nan 0.000 0.531 33 I N 2.524 123.106 120.570 0.020 0.000 2.306 33 I HA 0.274 4.442 4.170 -0.003 0.000 0.288 33 I C 0.236 176.355 176.117 0.003 0.000 1.036 33 I CA -0.361 60.938 61.300 -0.001 0.000 1.221 33 I CB 1.241 39.226 38.000 -0.024 0.000 1.385 33 I HN 0.015 nan 8.210 nan 0.000 0.472 34 T N 2.859 117.417 114.554 0.007 0.000 2.924 34 T HA 0.439 4.787 4.350 -0.003 0.000 0.291 34 T C 1.267 175.983 174.700 0.026 0.000 1.045 34 T CA -0.848 61.264 62.100 0.020 0.000 1.015 34 T CB 2.050 70.934 68.868 0.027 0.000 1.103 34 T HN 0.170 nan 8.240 nan 0.000 0.496 35 I N 1.361 121.963 120.570 0.054 0.000 2.208 35 I HA -0.067 4.101 4.170 -0.003 0.000 0.245 35 I C 2.707 178.864 176.117 0.067 0.000 1.097 35 I CA 2.146 63.498 61.300 0.086 0.000 1.363 35 I CB -1.954 36.128 38.000 0.136 0.000 1.051 35 I HN 0.978 nan 8.210 nan 0.000 0.413 36 G N 0.434 109.265 108.800 0.050 0.000 2.402 36 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.216 36 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.216 36 G C 1.839 176.757 174.900 0.030 0.000 1.162 36 G CA 0.865 45.988 45.100 0.038 0.000 0.777 36 G HN 0.239 nan 8.290 nan 0.000 0.539 37 R N 0.391 120.906 120.500 0.024 0.000 2.094 37 R HA 0.013 4.351 4.340 -0.003 0.000 0.239 37 R C 2.447 178.757 176.300 0.017 0.000 1.137 37 R CA 1.432 57.542 56.100 0.017 0.000 0.943 37 R CB -1.012 29.295 30.300 0.012 0.000 0.850 37 R HN 0.357 nan 8.270 nan 0.000 0.433 38 L N 0.037 121.271 121.223 0.018 0.000 2.141 38 L HA -0.001 4.338 4.340 -0.003 0.000 0.209 38 L C 2.471 179.360 176.870 0.032 0.000 1.094 38 L CA 1.473 56.323 54.840 0.018 0.000 0.763 38 L CB -0.548 41.516 42.059 0.008 0.000 0.908 38 L HN 0.367 nan 8.230 nan 0.000 0.437 39 A N -0.598 122.249 122.820 0.044 0.000 1.883 39 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 39 A C 2.290 179.893 177.584 0.033 0.000 1.186 39 A CA 1.945 54.010 52.037 0.047 0.000 0.624 39 A CB -0.508 18.525 19.000 0.054 0.000 0.822 39 A HN 0.445 nan 8.150 nan 0.000 0.444 40 E N -0.629 119.587 120.200 0.027 0.000 2.072 40 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 40 E C 1.976 178.587 176.600 0.017 0.000 0.985 40 E CA 1.050 57.462 56.400 0.020 0.000 0.801 40 E CB -0.037 29.673 29.700 0.017 0.000 0.750 40 E HN 0.562 nan 8.360 nan 0.000 0.452 41 E N 0.095 120.304 120.200 0.015 0.000 2.110 41 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 41 E C 1.863 178.471 176.600 0.013 0.000 0.988 41 E CA 0.850 57.257 56.400 0.012 0.000 0.804 41 E CB 0.059 29.764 29.700 0.009 0.000 0.745 41 E HN 0.353 nan 8.360 nan 0.000 0.458 42 L N 0.302 121.535 121.223 0.016 0.000 2.667 42 L HA 0.119 4.457 4.340 -0.003 0.000 0.232 42 L C -0.144 176.738 176.870 0.019 0.000 1.138 42 L CA -0.056 54.794 54.840 0.016 0.000 0.921 42 L CB -0.040 42.029 42.059 0.017 0.000 1.180 42 L HN -0.034 nan 8.230 nan 0.000 0.487 43 E N 0.412 120.624 120.200 0.020 0.000 2.297 43 E HA -0.225 4.124 4.350 -0.003 0.000 0.228 43 E C -0.166 176.450 176.600 0.025 0.000 1.213 43 E CA 0.437 56.849 56.400 0.020 0.000 0.712 43 E CB -1.263 28.447 29.700 0.016 0.000 1.202 43 E HN 0.486 nan 8.360 nan 0.000 0.376 44 M N 0.185 119.805 119.600 0.032 0.000 2.724 44 M HA 0.310 4.788 4.480 -0.003 0.000 0.310 44 M C 0.649 176.976 176.300 0.045 0.000 1.217 44 M CA -0.757 54.568 55.300 0.042 0.000 0.894 44 M CB 1.845 34.477 32.600 0.054 0.000 1.719 44 M HN 0.137 nan 8.290 nan 0.000 0.479 45 S N 0.253 115.984 115.700 0.051 0.000 2.592 45 S HA 0.244 4.712 4.470 -0.003 0.000 0.271 45 S C 0.562 175.203 174.600 0.067 0.000 1.326 45 S CA -0.553 57.677 58.200 0.049 0.000 1.024 45 S CB 1.049 64.276 63.200 0.045 0.000 0.921 45 S HN 0.733 nan 8.310 nan 0.000 0.527 46 K N 1.228 121.663 120.400 0.059 0.000 2.097 46 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 46 K C 2.424 179.090 176.600 0.110 0.000 1.049 46 K CA 1.300 57.633 56.287 0.077 0.000 0.933 46 K CB -0.510 32.017 32.500 0.045 0.000 0.717 46 K HN 0.598 nan 8.250 nan 0.000 0.442 47 S N 0.260 116.006 115.700 0.078 0.000 2.365 47 S HA -0.168 4.300 4.470 -0.003 0.000 0.225 47 S C 2.041 176.724 174.600 0.137 0.000 1.039 47 S CA 1.716 59.973 58.200 0.094 0.000 1.033 47 S CB -0.503 62.727 63.200 0.051 0.000 0.887 47 S HN 0.576 nan 8.310 nan 0.000 0.447 48 G N 0.163 109.035 108.800 0.121 0.000 2.422 48 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.218 48 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.218 48 G C 1.411 176.450 174.900 0.232 0.000 1.140 48 G CA 1.033 46.220 45.100 0.146 0.000 0.775 48 G HN 0.480 nan 8.290 nan 0.000 0.545 49 V N 0.164 120.209 119.914 0.218 0.000 2.323 49 V HA -0.116 4.002 4.120 -0.003 0.000 0.244 49 V C 2.337 178.615 176.094 0.307 0.000 1.041 49 V CA 2.003 64.469 62.300 0.277 0.000 1.025 49 V CB -0.726 31.230 31.823 0.221 0.000 0.656 49 V HN 0.546 nan 8.190 nan 0.000 0.451 50 H N 1.744 120.904 119.070 0.150 0.000 2.457 50 H HA -0.189 4.364 4.556 -0.004 0.000 0.297 50 H C 2.198 177.550 175.328 0.041 0.000 1.092 50 H CA 1.971 58.084 56.048 0.108 0.000 1.309 50 H CB -0.022 29.781 29.762 0.068 0.000 1.382 50 H HN 0.567 nan 8.280 nan 0.000 0.535 51 K N -0.962 119.445 120.400 0.011 0.000 2.365 51 K HA -0.126 4.192 4.320 -0.003 0.000 0.199 51 K C 1.172 177.537 176.600 -0.392 0.000 1.045 51 K CA 1.416 57.597 56.287 -0.177 0.000 0.962 51 K CB -0.083 32.325 32.500 -0.153 0.000 0.759 51 K HN 0.506 nan 8.250 nan 0.000 0.469 52 H N -0.414 118.478 119.070 -0.297 0.000 2.451 52 H HA 0.139 4.694 4.556 -0.002 0.000 0.294 52 H C -0.218 174.497 175.328 -1.023 0.000 1.028 52 H CA 0.597 56.227 56.048 -0.697 0.000 1.349 52 H CB 0.346 29.612 29.762 -0.827 0.000 1.444 52 H HN 0.101 nan 8.280 nan 0.000 0.538 53 F N -0.139 119.821 119.950 0.017 0.000 2.659 53 F HA 0.323 4.850 4.527 0.000 0.000 0.342 53 F C 1.216 176.926 175.800 -0.150 0.000 1.168 53 F CA -0.665 57.312 58.000 -0.039 0.000 1.003 53 F CB 1.554 40.565 39.000 0.017 0.000 1.267 53 F HN -0.049 nan 8.300 nan 0.000 0.463 54 G N 1.243 109.975 108.800 -0.113 0.000 2.418 54 G HA2 0.054 4.012 3.960 -0.003 0.000 0.217 54 G HA3 0.054 4.012 3.960 -0.003 0.000 0.217 54 G C 0.597 175.520 174.900 0.038 0.000 1.158 54 G CA 1.357 46.276 45.100 -0.302 0.000 0.771 54 G HN 0.606 nan 8.290 nan 0.000 0.545 55 T N -3.359 111.253 114.554 0.098 0.000 2.907 55 T HA 0.482 4.830 4.350 -0.003 0.000 0.290 55 T C 1.041 175.802 174.700 0.101 0.000 1.066 55 T CA -0.053 62.120 62.100 0.120 0.000 1.012 55 T CB 2.213 71.133 68.868 0.086 0.000 1.184 55 T HN 0.241 nan 8.240 nan 0.000 0.522 56 K N 0.369 120.816 120.400 0.078 0.000 2.211 56 K HA -0.055 4.263 4.320 -0.003 0.000 0.203 56 K C 1.445 178.053 176.600 0.013 0.000 1.050 56 K CA 1.374 57.687 56.287 0.043 0.000 0.945 56 K CB -0.202 32.323 32.500 0.042 0.000 0.732 56 K HN 0.569 nan 8.250 nan 0.000 0.451 57 E N 0.995 121.209 120.200 0.023 0.000 2.072 57 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 57 E C 2.008 178.602 176.600 -0.010 0.000 0.985 57 E CA 1.842 58.242 56.400 -0.002 0.000 0.801 57 E CB -0.475 29.230 29.700 0.008 0.000 0.750 57 E HN 0.318 nan 8.360 nan 0.000 0.452 58 T N 1.206 115.777 114.554 0.028 0.000 2.684 58 T HA -0.170 4.179 4.350 -0.003 0.000 0.267 58 T C 1.732 176.450 174.700 0.031 0.000 1.036 58 T CA 1.224 63.362 62.100 0.064 0.000 1.148 58 T CB -0.336 68.605 68.868 0.122 0.000 0.863 58 T HN 0.049 nan 8.240 nan 0.000 0.436 59 L N 1.062 122.257 121.223 -0.046 0.000 2.046 59 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 59 L C 2.403 179.108 176.870 -0.276 0.000 1.077 59 L CA 1.745 56.373 54.840 -0.354 0.000 0.747 59 L CB -0.747 41.115 42.059 -0.328 0.000 0.896 59 L HN 0.268 nan 8.230 nan 0.000 0.432 60 Q N -0.618 119.095 119.800 -0.145 0.000 2.050 60 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 60 Q C 2.293 178.217 176.000 -0.127 0.000 0.980 60 Q CA 2.127 57.857 55.803 -0.123 0.000 0.840 60 Q CB -0.202 28.478 28.738 -0.097 0.000 0.898 60 Q HN 0.576 nan 8.270 nan 0.000 0.424 61 I N 0.192 120.698 120.570 -0.107 0.000 2.252 61 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 61 I C 2.188 178.274 176.117 -0.051 0.000 1.102 61 I CA 0.862 62.112 61.300 -0.084 0.000 1.385 61 I CB -0.145 37.821 38.000 -0.057 0.000 1.064 61 I HN 0.084 nan 8.210 nan 0.000 0.414 62 S N 0.068 115.741 115.700 -0.044 0.000 2.402 62 S HA -0.143 4.326 4.470 -0.003 0.000 0.229 62 S C 2.032 176.607 174.600 -0.041 0.000 1.021 62 S CA 1.748 59.949 58.200 0.002 0.000 0.974 62 S CB -0.320 62.943 63.200 0.105 0.000 0.800 62 S HN 0.465 nan 8.310 nan 0.000 0.484 63 T N 2.810 117.293 114.554 -0.119 0.000 2.737 63 T HA -0.019 4.329 4.350 -0.003 0.000 0.265 63 T C 1.796 176.477 174.700 -0.031 0.000 1.038 63 T CA 1.045 63.092 62.100 -0.089 0.000 1.144 63 T CB -0.515 68.281 68.868 -0.120 0.000 0.866 63 T HN 0.192 nan 8.240 nan 0.000 0.434 64 L N 1.833 123.031 121.223 -0.042 0.000 1.990 64 L HA -0.172 4.166 4.340 -0.003 0.000 0.213 64 L C 2.129 179.011 176.870 0.020 0.000 1.072 64 L CA 2.195 57.020 54.840 -0.027 0.000 0.755 64 L CB -0.822 41.195 42.059 -0.071 0.000 0.889 64 L HN 0.217 nan 8.230 nan 0.000 0.432 65 D N -1.060 119.355 120.400 0.025 0.000 2.149 65 D HA -0.243 4.395 4.640 -0.003 0.000 0.198 65 D C 2.188 178.552 176.300 0.106 0.000 0.990 65 D CA 1.195 55.245 54.000 0.083 0.000 0.839 65 D CB -0.104 40.731 40.800 0.058 0.000 0.948 65 D HN 0.192 nan 8.370 nan 0.000 0.460 66 K N 0.064 120.507 120.400 0.072 0.000 2.057 66 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 66 K C 1.999 178.655 176.600 0.094 0.000 1.050 66 K CA 1.113 57.445 56.287 0.075 0.000 0.935 66 K CB -0.335 32.199 32.500 0.057 0.000 0.715 66 K HN 0.194 nan 8.250 nan 0.000 0.439 67 A N 0.666 123.545 122.820 0.098 0.000 1.902 67 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 67 A C 2.034 179.724 177.584 0.177 0.000 1.181 67 A CA 1.184 53.294 52.037 0.122 0.000 0.623 67 A CB -0.743 18.312 19.000 0.092 0.000 0.818 67 A HN 0.395 nan 8.150 nan 0.000 0.443 68 F N 0.939 120.878 119.950 -0.018 0.000 2.134 68 F HA -0.143 4.381 4.527 -0.004 0.000 0.299 68 F C 2.286 178.138 175.800 0.087 0.000 1.097 68 F CA 1.611 59.600 58.000 -0.018 0.000 1.264 68 F CB -0.557 38.380 39.000 -0.104 0.000 1.001 68 F HN 0.028 nan 8.300 nan 0.000 0.479 69 V N 0.550 120.434 119.914 -0.051 0.000 2.287 69 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 69 V C 2.192 178.283 176.094 -0.005 0.000 1.053 69 V CA 2.271 64.487 62.300 -0.140 0.000 1.027 69 V CB -0.766 31.039 31.823 -0.030 0.000 0.646 69 V HN 0.259 nan 8.190 nan 0.000 0.447 70 D N -0.530 119.931 120.400 0.101 0.000 2.117 70 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 70 D C 1.888 178.237 176.300 0.082 0.000 0.987 70 D CA 1.413 55.497 54.000 0.140 0.000 0.829 70 D CB -0.399 40.485 40.800 0.139 0.000 0.961 70 D HN 0.491 nan 8.370 nan 0.000 0.460 71 F N 0.507 120.383 119.950 -0.124 0.000 2.095 71 F HA -0.196 4.328 4.527 -0.004 0.000 0.298 71 F C 2.341 177.940 175.800 -0.336 0.000 1.104 71 F CA 1.487 59.268 58.000 -0.366 0.000 1.232 71 F CB -0.278 38.430 39.000 -0.487 0.000 0.987 71 F HN 0.027 nan 8.300 nan 0.000 0.475 72 W N 0.976 121.956 121.300 -0.533 0.000 2.338 72 W HA -0.243 4.415 4.660 -0.003 0.000 0.304 72 W C 2.534 178.754 176.519 -0.498 0.000 1.212 72 W CA 2.162 59.118 57.345 -0.650 0.000 1.264 72 W CB -0.748 28.291 29.460 -0.701 0.000 1.142 72 W HN 0.191 nan 8.180 nan 0.000 0.512 73 H N -0.409 118.610 119.070 -0.086 0.000 2.421 73 H HA -0.103 4.451 4.556 -0.003 0.000 0.298 73 H C 2.237 177.454 175.328 -0.186 0.000 1.087 73 H CA 1.612 57.602 56.048 -0.097 0.000 1.330 73 H CB -0.263 29.476 29.762 -0.039 0.000 1.388 73 H HN 0.196 nan 8.280 nan 0.000 0.526 74 R N 0.303 120.714 120.500 -0.149 0.000 2.173 74 R HA 0.007 4.345 4.340 -0.003 0.000 0.208 74 R C 1.667 177.772 176.300 -0.326 0.000 1.035 74 R CA 0.457 56.445 56.100 -0.186 0.000 1.004 74 R CB 0.505 30.734 30.300 -0.120 0.000 0.917 74 R HN 0.048 nan 8.270 nan 0.000 0.462 75 V N -1.050 118.503 119.914 -0.601 0.000 2.908 75 V HA -0.000 4.118 4.120 -0.003 0.000 0.240 75 V C 1.708 177.455 176.094 -0.578 0.000 1.117 75 V CA 0.552 62.441 62.300 -0.684 0.000 1.133 75 V CB 1.045 32.088 31.823 -1.301 0.000 0.857 75 V HN 0.027 nan 8.190 nan 0.000 0.478 76 V N -0.691 118.761 119.914 -0.770 0.000 2.521 76 V HA -0.011 4.107 4.120 -0.003 0.000 0.239 76 V C 2.317 178.128 176.094 -0.472 0.000 1.053 76 V CA 1.141 62.984 62.300 -0.762 0.000 1.073 76 V CB -0.238 30.655 31.823 -1.550 0.000 0.746 76 V HN 0.441 nan 8.190 nan 0.000 0.476 77 E N 0.373 120.338 120.200 -0.390 0.000 2.065 77 E HA -0.240 4.108 4.350 -0.003 0.000 0.201 77 E C -0.124 176.409 176.600 -0.112 0.000 1.016 77 E CA 2.171 58.484 56.400 -0.145 0.000 0.818 77 E CB -1.263 28.442 29.700 0.009 0.000 0.749 77 E HN 0.492 nan 8.360 nan 0.000 0.453 78 P HA -0.139 nan 4.420 nan 0.000 0.219 78 P C 0.780 178.023 177.300 -0.095 0.000 1.146 78 P CA 1.597 64.641 63.100 -0.094 0.000 0.808 78 P CB -0.004 31.636 31.700 -0.100 0.000 0.779 79 A N -0.939 121.803 122.820 -0.130 0.000 2.123 79 A HA -0.000 4.318 4.320 -0.003 0.000 0.214 79 A C 1.877 179.409 177.584 -0.088 0.000 1.152 79 A CA 0.524 52.494 52.037 -0.111 0.000 0.728 79 A CB -1.271 17.645 19.000 -0.140 0.000 0.814 79 A HN 0.136 nan 8.150 nan 0.000 0.464 80 L N -0.832 120.340 121.223 -0.084 0.000 2.549 80 L HA -0.096 4.242 4.340 -0.003 0.000 0.229 80 L C 2.441 179.289 176.870 -0.035 0.000 1.158 80 L CA 0.644 55.453 54.840 -0.051 0.000 0.842 80 L CB -0.416 41.624 42.059 -0.033 0.000 0.952 80 L HN 0.409 nan 8.230 nan 0.000 0.452 81 A N -1.049 121.749 122.820 -0.038 0.000 2.238 81 A HA 0.048 4.366 4.320 -0.003 0.000 0.208 81 A C 0.759 178.326 177.584 -0.029 0.000 1.177 81 A CA 0.416 52.436 52.037 -0.029 0.000 0.804 81 A CB -0.125 18.859 19.000 -0.028 0.000 0.823 81 A HN 0.192 nan 8.150 nan 0.000 0.482 82 E N 0.443 120.622 120.200 -0.035 0.000 2.207 82 E HA 0.415 4.764 4.350 -0.003 0.000 0.270 82 E C -2.895 173.686 176.600 -0.031 0.000 0.927 82 E CA -2.469 53.911 56.400 -0.033 0.000 0.799 82 E CB 0.998 30.674 29.700 -0.039 0.000 1.172 82 E HN 0.030 nan 8.360 nan 0.000 0.404 83 P HA 0.196 nan 4.420 nan 0.000 0.271 83 P C -2.485 174.797 177.300 -0.029 0.000 1.218 83 P CA -1.304 61.782 63.100 -0.024 0.000 0.780 83 P CB -0.314 31.373 31.700 -0.022 0.000 0.901 84 P HA 0.199 nan 4.420 nan 0.000 0.267 84 P C 0.686 177.964 177.300 -0.036 0.000 1.201 84 P CA 1.223 64.306 63.100 -0.029 0.000 0.775 84 P CB 0.093 31.782 31.700 -0.019 0.000 0.854 85 G N 0.338 109.112 108.800 -0.045 0.000 2.378 85 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.198 85 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.198 85 G C 0.532 175.393 174.900 -0.065 0.000 1.223 85 G CA -0.279 44.787 45.100 -0.056 0.000 1.088 85 G HN 0.432 nan 8.290 nan 0.000 0.530 86 L N 0.705 121.884 121.223 -0.073 0.000 2.131 86 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 86 L C 3.311 180.148 176.870 -0.054 0.000 1.092 86 L CA 1.943 56.739 54.840 -0.072 0.000 0.759 86 L CB -0.438 41.573 42.059 -0.080 0.000 0.903 86 L HN 0.539 nan 8.230 nan 0.000 0.435 87 R N -0.284 120.187 120.500 -0.048 0.000 2.070 87 R HA -0.193 4.145 4.340 -0.003 0.000 0.233 87 R C 2.370 178.644 176.300 -0.044 0.000 1.137 87 R CA 1.446 57.522 56.100 -0.040 0.000 0.945 87 R CB -0.453 29.826 30.300 -0.035 0.000 0.845 87 R HN 0.292 nan 8.270 nan 0.000 0.430 88 R N 0.897 121.368 120.500 -0.049 0.000 2.081 88 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 88 R C 2.346 178.607 176.300 -0.064 0.000 1.131 88 R CA 1.116 57.181 56.100 -0.058 0.000 0.960 88 R CB -0.302 29.963 30.300 -0.059 0.000 0.856 88 R HN 0.098 nan 8.270 nan 0.000 0.436 89 L N 1.291 122.477 121.223 -0.062 0.000 2.012 89 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 89 L C 2.224 179.070 176.870 -0.040 0.000 1.073 89 L CA 1.812 56.615 54.840 -0.061 0.000 0.748 89 L CB -0.412 41.610 42.059 -0.062 0.000 0.891 89 L HN 0.114 nan 8.230 nan 0.000 0.431 90 R N -0.721 119.759 120.500 -0.033 0.000 2.091 90 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 90 R C 2.220 178.511 176.300 -0.016 0.000 1.136 90 R CA 1.343 57.432 56.100 -0.018 0.000 0.959 90 R CB -0.692 29.596 30.300 -0.019 0.000 0.856 90 R HN 0.555 nan 8.270 nan 0.000 0.437 91 A N 0.718 123.519 122.820 -0.031 0.000 1.858 91 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 91 A C 2.384 179.942 177.584 -0.044 0.000 1.190 91 A CA 1.563 53.576 52.037 -0.039 0.000 0.617 91 A CB -0.743 18.226 19.000 -0.053 0.000 0.827 91 A HN 0.121 nan 8.150 nan 0.000 0.443 92 V N -0.659 119.222 119.914 -0.055 0.000 2.282 92 V HA -0.372 3.746 4.120 -0.003 0.000 0.249 92 V C 2.695 178.816 176.094 0.045 0.000 1.057 92 V CA 2.262 64.535 62.300 -0.045 0.000 1.032 92 V CB -1.095 30.692 31.823 -0.061 0.000 0.645 92 V HN 0.728 nan 8.190 nan 0.000 0.447 93 C N -0.133 119.199 119.300 0.054 0.000 2.440 93 C HA -0.014 4.444 4.460 -0.003 0.000 0.278 93 C C 3.058 178.100 174.990 0.086 0.000 1.295 93 C CA 0.555 59.635 59.018 0.103 0.000 1.738 93 C CB -1.336 26.449 27.740 0.074 0.000 1.987 93 C HN 0.646 nan 8.230 nan 0.000 0.492 94 A N 1.538 124.384 122.820 0.043 0.000 1.902 94 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 94 A C 1.893 179.499 177.584 0.037 0.000 1.181 94 A CA 1.907 53.966 52.037 0.036 0.000 0.623 94 A CB -0.559 18.449 19.000 0.014 0.000 0.818 94 A HN 0.639 nan 8.150 nan 0.000 0.443 95 N N 0.515 119.220 118.700 0.008 0.000 2.120 95 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 95 N C 2.121 177.645 175.510 0.024 0.000 1.024 95 N CA 1.864 54.901 53.050 -0.020 0.000 0.852 95 N CB -0.544 37.876 38.487 -0.111 0.000 1.003 95 N HN 0.656 nan 8.380 nan 0.000 0.424 96 S N 0.354 116.094 115.700 0.066 0.000 2.368 96 S HA -0.046 4.422 4.470 -0.003 0.000 0.224 96 S C 2.170 176.928 174.600 0.263 0.000 1.029 96 S CA 0.963 59.272 58.200 0.181 0.000 0.988 96 S CB -0.729 62.652 63.200 0.301 0.000 0.838 96 S HN 0.020 nan 8.310 nan 0.000 0.462 97 V N 2.584 122.607 119.914 0.182 0.000 2.287 97 V HA -0.106 4.012 4.120 -0.003 0.000 0.248 97 V C 2.997 179.160 176.094 0.116 0.000 1.053 97 V CA 2.010 64.394 62.300 0.141 0.000 1.027 97 V CB -1.818 30.066 31.823 0.101 0.000 0.646 97 V HN 0.672 nan 8.190 nan 0.000 0.447 98 G N -1.158 107.703 108.800 0.102 0.000 2.476 98 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.218 98 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.218 98 G C 1.557 176.521 174.900 0.107 0.000 1.164 98 G CA 1.377 46.526 45.100 0.082 0.000 0.768 98 G HN 0.658 nan 8.290 nan 0.000 0.560 99 Y N 1.078 121.388 120.300 0.015 0.000 2.224 99 Y HA 0.018 4.566 4.550 -0.003 0.000 0.289 99 Y C 2.402 178.331 175.900 0.049 0.000 1.146 99 Y CA 1.337 59.455 58.100 0.029 0.000 1.182 99 Y CB -0.187 38.293 38.460 0.034 0.000 0.983 99 Y HN 0.121 nan 8.280 nan 0.000 0.524 100 L N 0.718 121.910 121.223 -0.052 0.000 2.217 100 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 100 L C 2.392 179.200 176.870 -0.103 0.000 1.107 100 L CA 1.689 56.441 54.840 -0.147 0.000 0.783 100 L CB -0.535 41.546 42.059 0.036 0.000 0.919 100 L HN 0.444 nan 8.230 nan 0.000 0.442 101 E N -0.517 119.659 120.200 -0.039 0.000 2.385 101 E HA -0.034 4.314 4.350 -0.003 0.000 0.194 101 E C 0.063 176.641 176.600 -0.036 0.000 1.013 101 E CA 0.391 56.776 56.400 -0.024 0.000 0.866 101 E CB 0.269 29.974 29.700 0.008 0.000 0.832 101 E HN 0.288 nan 8.360 nan 0.000 0.500 102 E N 2.096 122.262 120.200 -0.057 0.000 3.386 102 E HA 0.237 4.585 4.350 -0.003 0.000 0.236 102 E C -2.515 174.026 176.600 -0.099 0.000 1.227 102 E CA -1.905 54.465 56.400 -0.050 0.000 0.970 102 E CB 1.339 31.032 29.700 -0.011 0.000 1.343 102 E HN 0.238 nan 8.360 nan 0.000 0.397 103 P HA 0.138 nan 4.420 nan 0.000 0.272 103 P C 1.149 178.385 177.300 -0.107 0.000 1.223 103 P CA -0.313 62.620 63.100 -0.279 0.000 0.784 103 P CB 1.443 32.969 31.700 -0.289 0.000 0.923 104 L N 0.295 121.497 121.223 -0.036 0.000 2.141 104 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 104 L C 1.134 178.021 176.870 0.027 0.000 1.094 104 L CA 1.170 56.042 54.840 0.053 0.000 0.763 104 L CB -0.526 41.624 42.059 0.151 0.000 0.908 104 L HN 0.289 nan 8.230 nan 0.000 0.437 105 L N -0.451 120.776 121.223 0.005 0.000 2.331 105 L HA 0.269 4.607 4.340 -0.003 0.000 0.275 105 L C -1.280 175.581 176.870 -0.016 0.000 1.022 105 L CA -1.786 53.057 54.840 0.006 0.000 0.812 105 L CB 0.832 42.903 42.059 0.021 0.000 1.257 105 L HN -0.259 nan 8.230 nan 0.000 0.435 106 P HA -0.117 nan 4.420 nan 0.000 0.219 106 P C 0.983 178.275 177.300 -0.014 0.000 1.146 106 P CA 1.089 64.185 63.100 -0.006 0.000 0.808 106 P CB 0.257 31.959 31.700 0.004 0.000 0.779 107 G N -1.589 107.201 108.800 -0.016 0.000 3.337 107 G HA2 0.452 4.410 3.960 -0.003 0.000 0.246 107 G HA3 0.452 4.410 3.960 -0.003 0.000 0.246 107 G C 0.733 175.610 174.900 -0.039 0.000 1.131 107 G CA 0.330 45.417 45.100 -0.022 0.000 0.773 107 G HN 0.594 nan 8.290 nan 0.000 0.544 108 G N -0.893 107.871 108.800 -0.060 0.000 2.508 108 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 108 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 108 G C 0.352 175.198 174.900 -0.091 0.000 1.287 108 G CA -0.195 44.843 45.100 -0.103 0.000 0.916 108 G HN 1.002 nan 8.290 nan 0.000 0.574 109 C N 0.835 120.086 119.300 -0.083 0.000 2.624 109 C HA 0.489 4.947 4.460 -0.003 0.000 0.397 109 C C 2.276 177.302 174.990 0.061 0.000 1.331 109 C CA 0.432 59.464 59.018 0.022 0.000 1.716 109 C CB -0.589 27.203 27.740 0.086 0.000 2.452 109 C HN 1.156 nan 8.230 nan 0.000 0.586 110 L N 6.338 127.605 121.223 0.074 0.000 2.109 110 L HA 0.031 4.369 4.340 -0.003 0.000 0.207 110 L C 2.035 178.955 176.870 0.083 0.000 1.086 110 L CA 1.725 56.604 54.840 0.065 0.000 0.760 110 L CB -0.503 41.589 42.059 0.056 0.000 0.910 110 L HN 0.842 nan 8.230 nan 0.000 0.437 111 L N -1.307 119.944 121.223 0.045 0.000 2.017 111 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 111 L C 2.324 179.478 176.870 0.473 0.000 1.073 111 L CA 1.773 56.663 54.840 0.083 0.000 0.745 111 L CB -1.499 40.331 42.059 -0.382 0.000 0.894 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 T N 0.048 114.845 114.554 0.405 0.000 2.746 112 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 112 T C 2.046 176.831 174.700 0.141 0.000 1.039 112 T CA 1.381 63.698 62.100 0.362 0.000 1.142 112 T CB -0.208 68.807 68.868 0.245 0.000 0.866 112 T HN 0.452 nan 8.240 nan 0.000 0.444 113 A N 1.329 124.218 122.820 0.116 0.000 1.898 113 A HA 0.254 4.572 4.320 -0.003 0.000 0.216 113 A C 2.631 180.267 177.584 0.087 0.000 1.181 113 A CA 1.633 53.711 52.037 0.068 0.000 0.620 113 A CB -1.028 18.004 19.000 0.053 0.000 0.819 113 A HN 0.489 nan 8.150 nan 0.000 0.442 114 A N -0.511 122.394 122.820 0.142 0.000 1.972 114 A HA -0.031 4.287 4.320 -0.003 0.000 0.219 114 A C 2.055 179.744 177.584 0.175 0.000 1.169 114 A CA 1.666 53.824 52.037 0.200 0.000 0.635 114 A CB -0.585 18.517 19.000 0.170 0.000 0.810 114 A HN 0.537 nan 8.150 nan 0.000 0.446 115 L N 0.396 121.671 121.223 0.087 0.000 1.990 115 L HA -0.189 4.149 4.340 -0.003 0.000 0.213 115 L C 2.576 179.403 176.870 -0.072 0.000 1.072 115 L CA 2.796 57.577 54.840 -0.099 0.000 0.755 115 L CB -0.877 40.948 42.059 -0.391 0.000 0.889 115 L HN 0.351 nan 8.230 nan 0.000 0.432 116 S N -1.284 114.381 115.700 -0.059 0.000 2.406 116 S HA -0.147 4.321 4.470 -0.003 0.000 0.228 116 S C 1.832 176.399 174.600 -0.056 0.000 1.020 116 S CA 0.969 59.132 58.200 -0.061 0.000 0.965 116 S CB -0.225 62.940 63.200 -0.059 0.000 0.798 116 S HN 0.529 nan 8.310 nan 0.000 0.488 117 E N -0.010 120.171 120.200 -0.031 0.000 2.072 117 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 117 E C 1.005 177.436 176.600 -0.282 0.000 0.985 117 E CA 1.052 57.367 56.400 -0.142 0.000 0.801 117 E CB -0.024 29.627 29.700 -0.081 0.000 0.750 117 E HN 0.637 nan 8.360 nan 0.000 0.452 118 Y N 0.355 120.639 120.300 -0.027 0.000 2.458 118 Y HA -0.003 4.545 4.550 -0.003 0.000 0.254 118 Y C 1.583 177.465 175.900 -0.029 0.000 1.120 118 Y CA 0.473 58.560 58.100 -0.022 0.000 1.282 118 Y CB 0.421 38.874 38.460 -0.011 0.000 1.109 118 Y HN 0.170 nan 8.280 nan 0.000 0.526 119 D N -0.902 119.528 120.400 0.051 0.000 2.228 119 D HA -0.155 4.483 4.640 -0.003 0.000 0.203 119 D C 1.925 178.224 176.300 -0.001 0.000 0.988 119 D CA 1.497 55.503 54.000 0.009 0.000 0.864 119 D CB -0.713 40.066 40.800 -0.035 0.000 0.928 119 D HN 0.267 nan 8.370 nan 0.000 0.469 120 G N -1.007 107.778 108.800 -0.024 0.000 3.337 120 G HA2 0.099 4.057 3.960 -0.003 0.000 0.246 120 G HA3 0.099 4.057 3.960 -0.003 0.000 0.246 120 G C 0.447 175.331 174.900 -0.027 0.000 1.131 120 G CA -0.653 44.429 45.100 -0.030 0.000 0.773 120 G HN 0.106 nan 8.290 nan 0.000 0.544 121 R N 1.217 121.717 120.500 -0.000 0.000 2.724 121 R HA 0.379 4.717 4.340 -0.003 0.000 0.284 121 R C -2.670 173.699 176.300 0.114 0.000 1.481 121 R CA -1.716 54.403 56.100 0.031 0.000 1.652 121 R CB 0.775 31.042 30.300 -0.054 0.000 1.175 121 R HN 0.017 nan 8.270 nan 0.000 0.613 122 P HA 0.284 nan 4.420 nan 0.000 0.266 122 P C -0.117 177.225 177.300 0.070 0.000 1.195 122 P CA 0.223 63.360 63.100 0.061 0.000 0.768 122 P CB 1.333 33.053 31.700 0.035 0.000 0.838 123 G N 1.540 110.376 108.800 0.059 0.000 2.352 123 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.283 123 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.283 123 G C 0.290 175.202 174.900 0.020 0.000 1.308 123 G CA -0.711 44.416 45.100 0.046 0.000 0.892 123 G HN 0.346 nan 8.290 nan 0.000 0.504 124 R N -0.945 119.557 120.500 0.002 0.000 2.092 124 R HA 0.065 4.403 4.340 -0.003 0.000 0.231 124 R C 2.614 178.869 176.300 -0.075 0.000 1.119 124 R CA 1.923 58.008 56.100 -0.025 0.000 0.970 124 R CB -0.396 29.893 30.300 -0.018 0.000 0.864 124 R HN 0.325 nan 8.270 nan 0.000 0.440 125 V N 0.549 120.382 119.914 -0.135 0.000 2.307 125 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 125 V C 2.447 178.361 176.094 -0.300 0.000 1.045 125 V CA 1.825 63.930 62.300 -0.324 0.000 1.024 125 V CB -0.581 30.837 31.823 -0.674 0.000 0.651 125 V HN 0.354 nan 8.190 nan 0.000 0.449 126 R N 0.368 120.775 120.500 -0.155 0.000 2.091 126 R HA -0.272 4.066 4.340 -0.003 0.000 0.238 126 R C 2.100 178.392 176.300 -0.012 0.000 1.136 126 R CA 2.494 58.593 56.100 -0.002 0.000 0.959 126 R CB -0.560 29.809 30.300 0.116 0.000 0.856 126 R HN 0.675 nan 8.270 nan 0.000 0.437 127 D N -0.351 120.037 120.400 -0.019 0.000 2.144 127 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 127 D C 1.756 178.039 176.300 -0.029 0.000 0.984 127 D CA 1.595 55.587 54.000 -0.013 0.000 0.834 127 D CB -0.009 40.784 40.800 -0.011 0.000 0.955 127 D HN 0.382 nan 8.370 nan 0.000 0.465 128 A N -0.206 122.578 122.820 -0.060 0.000 1.930 128 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 128 A C 2.452 179.992 177.584 -0.074 0.000 1.175 128 A CA 1.361 53.354 52.037 -0.074 0.000 0.627 128 A CB -0.729 18.213 19.000 -0.096 0.000 0.815 128 A HN 0.230 nan 8.150 nan 0.000 0.443 129 V N -0.042 119.840 119.914 -0.054 0.000 2.343 129 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 129 V C 3.055 179.223 176.094 0.124 0.000 1.051 129 V CA 1.940 64.263 62.300 0.038 0.000 1.036 129 V CB -1.279 30.582 31.823 0.064 0.000 0.654 129 V HN 0.609 nan 8.190 nan 0.000 0.451 130 A N -0.696 122.166 122.820 0.071 0.000 1.902 130 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 130 A C 2.264 179.890 177.584 0.071 0.000 1.181 130 A CA 1.765 53.854 52.037 0.087 0.000 0.623 130 A CB -0.468 18.559 19.000 0.045 0.000 0.818 130 A HN 0.481 nan 8.150 nan 0.000 0.443 131 E N -0.112 120.091 120.200 0.004 0.000 2.038 131 E HA -0.128 4.220 4.350 -0.003 0.000 0.195 131 E C 2.245 178.779 176.600 -0.111 0.000 1.000 131 E CA 1.350 57.730 56.400 -0.033 0.000 0.803 131 E CB -0.628 29.042 29.700 -0.050 0.000 0.750 131 E HN 0.316 nan 8.360 nan 0.000 0.448 132 V N -0.263 119.495 119.914 -0.259 0.000 2.287 132 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 132 V C 2.071 177.853 176.094 -0.520 0.000 1.053 132 V CA 2.025 63.905 62.300 -0.700 0.000 1.027 132 V CB -0.585 30.722 31.823 -0.861 0.000 0.646 132 V HN 0.365 nan 8.190 nan 0.000 0.447 133 W N -0.257 120.925 121.300 -0.196 0.000 2.388 133 W HA -0.145 4.513 4.660 -0.003 0.000 0.294 133 W C 3.016 179.584 176.519 0.082 0.000 1.212 133 W CA 1.643 58.981 57.345 -0.012 0.000 1.271 133 W CB -0.513 28.946 29.460 -0.003 0.000 1.126 133 W HN 0.171 nan 8.180 nan 0.000 0.535 134 S N 0.198 116.029 115.700 0.217 0.000 2.370 134 S HA -0.186 4.282 4.470 -0.003 0.000 0.226 134 S C 2.122 176.816 174.600 0.157 0.000 1.033 134 S CA 1.209 59.505 58.200 0.159 0.000 1.011 134 S CB -0.154 63.104 63.200 0.097 0.000 0.852 134 S HN 0.078 nan 8.310 nan 0.000 0.457 135 R N 0.111 120.695 120.500 0.140 0.000 2.075 135 R HA -0.040 4.298 4.340 -0.003 0.000 0.232 135 R C 2.139 178.728 176.300 0.482 0.000 1.126 135 R CA 1.201 57.448 56.100 0.245 0.000 0.963 135 R CB -1.170 29.261 30.300 0.219 0.000 0.858 135 R HN 0.727 nan 8.270 nan 0.000 0.435 136 W N 2.116 123.583 121.300 0.278 0.000 2.355 136 W HA -0.212 4.446 4.660 -0.003 0.000 0.309 136 W C 1.716 178.370 176.519 0.226 0.000 1.206 136 W CA 1.111 58.648 57.345 0.320 0.000 1.284 136 W CB -0.125 29.330 29.460 -0.008 0.000 1.145 136 W HN 0.044 nan 8.180 nan 0.000 0.502 137 R N 0.073 120.599 120.500 0.044 0.000 2.096 137 R HA -0.224 4.114 4.340 -0.003 0.000 0.235 137 R C 2.092 178.354 176.300 -0.065 0.000 1.127 137 R CA 1.978 58.029 56.100 -0.083 0.000 0.968 137 R CB -0.572 29.788 30.300 0.100 0.000 0.861 137 R HN 0.059 nan 8.270 nan 0.000 0.440 138 E N 0.719 120.948 120.200 0.049 0.000 2.150 138 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 138 E C 1.880 178.504 176.600 0.040 0.000 0.985 138 E CA 1.325 57.761 56.400 0.060 0.000 0.814 138 E CB -0.003 29.759 29.700 0.104 0.000 0.752 138 E HN 0.123 nan 8.360 nan 0.000 0.466 139 Q N 0.111 119.950 119.800 0.065 0.000 2.079 139 Q HA -0.049 4.289 4.340 -0.003 0.000 0.200 139 Q C 2.042 177.949 176.000 -0.155 0.000 0.974 139 Q CA 1.631 57.450 55.803 0.025 0.000 0.840 139 Q CB -0.308 28.496 28.738 0.110 0.000 0.898 139 Q HN 0.458 nan 8.270 nan 0.000 0.430 140 L N -0.327 120.703 121.223 -0.322 0.000 2.056 140 L HA -0.078 4.261 4.340 -0.003 0.000 0.207 140 L C 2.736 179.525 176.870 -0.135 0.000 1.078 140 L CA 1.531 56.190 54.840 -0.302 0.000 0.749 140 L CB -0.499 41.298 42.059 -0.437 0.000 0.901 140 L HN 0.211 nan 8.230 nan 0.000 0.433 141 R N 0.439 120.886 120.500 -0.089 0.000 2.096 141 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 141 R C 2.297 178.594 176.300 -0.005 0.000 1.127 141 R CA 1.300 57.388 56.100 -0.019 0.000 0.968 141 R CB -0.170 30.133 30.300 0.004 0.000 0.861 141 R HN 0.343 nan 8.270 nan 0.000 0.440 142 A N 0.792 123.605 122.820 -0.010 0.000 1.930 142 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 142 A C 1.597 179.174 177.584 -0.013 0.000 1.175 142 A CA 1.667 53.705 52.037 0.002 0.000 0.627 142 A CB -0.269 18.741 19.000 0.017 0.000 0.815 142 A HN 0.337 nan 8.150 nan 0.000 0.443 143 D N -0.276 120.103 120.400 -0.034 0.000 2.183 143 D HA 0.001 4.640 4.640 -0.003 0.000 0.205 143 D C 1.964 178.235 176.300 -0.049 0.000 0.962 143 D CA 0.649 54.621 54.000 -0.046 0.000 0.849 143 D CB -0.139 40.622 40.800 -0.064 0.000 0.978 143 D HN 0.415 nan 8.370 nan 0.000 0.488 144 L N 0.697 121.898 121.223 -0.037 0.000 2.083 144 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 144 L C 2.475 179.336 176.870 -0.015 0.000 1.083 144 L CA 1.103 55.927 54.840 -0.026 0.000 0.752 144 L CB -0.456 41.636 42.059 0.055 0.000 0.899 144 L HN -0.002 nan 8.230 nan 0.000 0.433 145 T N -0.461 114.098 114.554 0.009 0.000 2.812 145 T HA -0.094 4.254 4.350 -0.003 0.000 0.264 145 T C 2.019 176.717 174.700 -0.003 0.000 1.042 145 T CA 1.114 63.225 62.100 0.019 0.000 1.140 145 T CB -0.209 68.675 68.868 0.027 0.000 0.870 145 T HN 0.423 nan 8.240 nan 0.000 0.445 146 A N 1.526 124.337 122.820 -0.015 0.000 1.940 146 A HA 0.083 4.401 4.320 -0.003 0.000 0.219 146 A C 2.600 180.160 177.584 -0.040 0.000 1.176 146 A CA 1.894 53.918 52.037 -0.022 0.000 0.631 146 A CB -1.024 17.962 19.000 -0.023 0.000 0.814 146 A HN 0.510 nan 8.150 nan 0.000 0.446 147 A N -0.704 122.077 122.820 -0.065 0.000 1.930 147 A HA 0.074 4.392 4.320 -0.003 0.000 0.217 147 A C 2.223 179.743 177.584 -0.105 0.000 1.175 147 A CA 1.634 53.611 52.037 -0.101 0.000 0.627 147 A CB -0.784 18.122 19.000 -0.156 0.000 0.815 147 A HN 0.361 nan 8.150 nan 0.000 0.443 148 V N 0.678 120.537 119.914 -0.091 0.000 2.270 148 V HA -0.239 3.879 4.120 -0.003 0.000 0.245 148 V C 2.184 178.265 176.094 -0.023 0.000 1.043 148 V CA 2.227 64.497 62.300 -0.050 0.000 1.014 148 V CB -0.891 30.942 31.823 0.015 0.000 0.645 148 V HN 0.475 nan 8.190 nan 0.000 0.447 149 D N 0.299 120.691 120.400 -0.013 0.000 2.149 149 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 149 D C 2.119 178.411 176.300 -0.014 0.000 1.001 149 D CA 1.461 55.457 54.000 -0.007 0.000 0.849 149 D CB -0.230 40.568 40.800 -0.004 0.000 0.939 149 D HN 0.445 nan 8.370 nan 0.000 0.449 150 K N -0.781 119.604 120.400 -0.025 0.000 2.459 150 K HA 0.165 4.483 4.320 -0.003 0.000 0.193 150 K C 1.155 177.738 176.600 -0.028 0.000 1.030 150 K CA 0.520 56.791 56.287 -0.026 0.000 1.026 150 K CB 0.550 33.031 32.500 -0.031 0.000 0.809 150 K HN 0.168 nan 8.250 nan 0.000 0.504 151 G N 1.867 110.647 108.800 -0.032 0.000 2.143 151 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.248 151 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.248 151 G C 0.445 175.317 174.900 -0.046 0.000 0.991 151 G CA 0.477 45.559 45.100 -0.030 0.000 0.689 151 G HN 0.459 nan 8.290 nan 0.000 0.522 152 E N -0.807 119.353 120.200 -0.067 0.000 2.285 152 E HA 0.232 4.580 4.350 -0.003 0.000 0.194 152 E C 1.122 177.646 176.600 -0.126 0.000 0.997 152 E CA 0.416 56.766 56.400 -0.084 0.000 0.845 152 E CB 0.289 29.936 29.700 -0.089 0.000 0.782 152 E HN 0.589 nan 8.360 nan 0.000 0.491 153 L N 1.470 122.594 121.223 -0.166 0.000 2.341 153 L HA 0.407 4.745 4.340 -0.003 0.000 0.267 153 L C -2.271 174.547 176.870 -0.086 0.000 1.009 153 L CA -2.660 52.039 54.840 -0.234 0.000 0.819 153 L CB 1.443 43.146 42.059 -0.593 0.000 1.323 153 L HN -0.173 nan 8.230 nan 0.000 0.425 154 P HA 0.012 nan 4.420 nan 0.000 0.270 154 P C 0.127 177.482 177.300 0.092 0.000 1.223 154 P CA -0.182 62.955 63.100 0.062 0.000 0.785 154 P CB 0.872 32.634 31.700 0.104 0.000 0.923 155 A N 2.629 125.489 122.820 0.066 0.000 1.940 155 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 155 A C 2.050 179.686 177.584 0.086 0.000 1.176 155 A CA 1.994 54.068 52.037 0.062 0.000 0.631 155 A CB -1.605 17.418 19.000 0.039 0.000 0.814 155 A HN 0.672 nan 8.150 nan 0.000 0.446 156 G N -1.851 107.003 108.800 0.089 0.000 3.314 156 G HA2 0.325 4.283 3.960 -0.003 0.000 0.238 156 G HA3 0.325 4.283 3.960 -0.003 0.000 0.238 156 G C 0.129 175.087 174.900 0.096 0.000 1.184 156 G CA -0.473 44.672 45.100 0.073 0.000 0.806 156 G HN 0.340 nan 8.290 nan 0.000 0.536 157 F N 1.618 121.570 119.950 0.003 0.000 2.572 157 F HA 0.217 4.742 4.527 -0.003 0.000 0.370 157 F C 0.201 176.004 175.800 0.005 0.000 1.103 157 F CA -0.936 57.066 58.000 0.004 0.000 1.286 157 F CB 0.955 39.958 39.000 0.005 0.000 1.105 157 F HN -0.001 nan 8.300 nan 0.000 0.583 158 D N 6.021 126.060 120.400 -0.603 0.000 2.411 158 D HA 0.112 4.750 4.640 -0.003 0.000 0.225 158 D C 0.867 176.954 176.300 -0.356 0.000 1.156 158 D CA -0.088 53.693 54.000 -0.365 0.000 0.874 158 D CB 1.046 41.663 40.800 -0.305 0.000 1.034 158 D HN 0.410 nan 8.370 nan 0.000 0.502 159 V N 4.160 124.075 119.914 0.002 0.000 2.343 159 V HA -0.176 3.942 4.120 -0.003 0.000 0.247 159 V C 2.162 178.306 176.094 0.083 0.000 1.051 159 V CA 1.416 63.816 62.300 0.167 0.000 1.036 159 V CB -0.205 31.721 31.823 0.173 0.000 0.654 159 V HN 0.529 nan 8.190 nan 0.000 0.451 160 E N -0.463 119.755 120.200 0.031 0.000 2.152 160 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 160 E C 2.145 178.779 176.600 0.058 0.000 0.983 160 E CA 0.872 57.300 56.400 0.047 0.000 0.818 160 E CB -0.238 29.479 29.700 0.029 0.000 0.758 160 E HN 0.548 nan 8.360 nan 0.000 0.467 161 Q N 1.100 120.888 119.800 -0.020 0.000 2.020 161 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 161 Q C 2.038 178.080 176.000 0.071 0.000 0.982 161 Q CA 2.170 57.962 55.803 -0.018 0.000 0.838 161 Q CB -0.626 28.031 28.738 -0.135 0.000 0.899 161 Q HN 0.204 nan 8.270 nan 0.000 0.423 162 A N 0.135 122.967 122.820 0.020 0.000 1.908 162 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 162 A C 2.064 179.736 177.584 0.145 0.000 1.181 162 A CA 1.626 53.740 52.037 0.129 0.000 0.627 162 A CB -0.959 18.228 19.000 0.312 0.000 0.818 162 A HN 0.464 nan 8.150 nan 0.000 0.445 163 L N -1.444 119.859 121.223 0.133 0.000 2.017 163 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 163 L C 2.211 179.151 176.870 0.116 0.000 1.073 163 L CA 2.380 57.278 54.840 0.097 0.000 0.745 163 L CB -0.871 41.235 42.059 0.079 0.000 0.894 163 L HN 0.442 nan 8.230 nan 0.000 0.432 164 F N 0.681 120.647 119.950 0.026 0.000 2.091 164 F HA -0.281 4.245 4.527 -0.003 0.000 0.299 164 F C 2.342 178.168 175.800 0.043 0.000 1.103 164 F CA 2.332 60.349 58.000 0.029 0.000 1.228 164 F CB -0.225 38.780 39.000 0.008 0.000 0.984 164 F HN 0.256 nan 8.300 nan 0.000 0.477 165 E N 0.224 120.524 120.200 0.166 0.000 2.107 165 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 165 E C 2.343 178.957 176.600 0.023 0.000 0.982 165 E CA 1.401 57.856 56.400 0.092 0.000 0.809 165 E CB -0.179 29.619 29.700 0.163 0.000 0.756 165 E HN 0.493 nan 8.360 nan 0.000 0.459 166 I N 0.562 121.163 120.570 0.052 0.000 2.142 166 I HA -0.267 3.901 4.170 -0.003 0.000 0.240 166 I C 2.313 178.475 176.117 0.076 0.000 1.078 166 I CA 0.850 62.188 61.300 0.063 0.000 1.343 166 I CB -0.230 37.806 38.000 0.060 0.000 1.046 166 I HN -0.003 nan 8.210 nan 0.000 0.405 167 V N 1.117 121.061 119.914 0.051 0.000 2.332 167 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 167 V C 2.725 178.825 176.094 0.011 0.000 1.055 167 V CA 2.016 64.384 62.300 0.113 0.000 1.038 167 V CB -1.081 30.798 31.823 0.092 0.000 0.651 167 V HN 0.515 nan 8.190 nan 0.000 0.450 168 A N 0.056 122.769 122.820 -0.178 0.000 1.883 168 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 168 A C 2.455 180.008 177.584 -0.051 0.000 1.186 168 A CA 2.301 54.211 52.037 -0.212 0.000 0.624 168 A CB -0.870 17.921 19.000 -0.348 0.000 0.822 168 A HN 0.596 nan 8.150 nan 0.000 0.444 169 A N -0.550 122.272 122.820 0.003 0.000 1.908 169 A HA 0.089 4.407 4.320 -0.003 0.000 0.218 169 A C 2.442 180.075 177.584 0.083 0.000 1.181 169 A CA 2.062 54.127 52.037 0.047 0.000 0.627 169 A CB -1.455 17.584 19.000 0.065 0.000 0.818 169 A HN 0.772 nan 8.150 nan 0.000 0.445 170 G N -0.117 108.764 108.800 0.136 0.000 2.421 170 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.216 170 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.216 170 G C 1.559 176.548 174.900 0.149 0.000 1.171 170 G CA 1.069 46.284 45.100 0.191 0.000 0.775 170 G HN 0.438 nan 8.290 nan 0.000 0.543 171 L N 0.625 121.917 121.223 0.115 0.000 2.046 171 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 171 L C 3.405 180.290 176.870 0.026 0.000 1.077 171 L CA 1.144 56.017 54.840 0.055 0.000 0.747 171 L CB -0.454 41.593 42.059 -0.020 0.000 0.896 171 L HN 0.326 nan 8.230 nan 0.000 0.432 172 A N -0.169 122.662 122.820 0.018 0.000 1.930 172 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 172 A C 2.184 179.780 177.584 0.020 0.000 1.175 172 A CA 1.280 53.324 52.037 0.012 0.000 0.627 172 A CB -0.560 18.446 19.000 0.010 0.000 0.815 172 A HN 0.310 nan 8.150 nan 0.000 0.443 173 L N 0.948 122.194 121.223 0.038 0.000 2.017 173 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 173 L C 2.035 178.916 176.870 0.019 0.000 1.073 173 L CA 2.448 57.310 54.840 0.036 0.000 0.745 173 L CB -0.960 41.135 42.059 0.060 0.000 0.894 173 L HN 0.554 nan 8.230 nan 0.000 0.432 174 N N -0.449 118.268 118.700 0.029 0.000 2.120 174 N HA -0.207 4.531 4.740 -0.003 0.000 0.188 174 N C 1.769 177.267 175.510 -0.019 0.000 1.024 174 N CA 1.484 54.537 53.050 0.005 0.000 0.852 174 N CB 0.044 38.551 38.487 0.033 0.000 1.003 174 N HN 0.511 nan 8.380 nan 0.000 0.424 175 A N 1.001 123.814 122.820 -0.013 0.000 1.883 175 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 175 A C 2.409 179.968 177.584 -0.041 0.000 1.186 175 A CA 2.003 54.024 52.037 -0.028 0.000 0.624 175 A CB -0.970 18.018 19.000 -0.020 0.000 0.822 175 A HN 0.476 nan 8.150 nan 0.000 0.444 176 A N -1.207 121.596 122.820 -0.027 0.000 1.898 176 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 176 A C 2.198 179.751 177.584 -0.052 0.000 1.181 176 A CA 1.962 53.982 52.037 -0.028 0.000 0.620 176 A CB -0.466 18.531 19.000 -0.006 0.000 0.819 176 A HN 0.417 nan 8.150 nan 0.000 0.442 177 M N -0.611 118.958 119.600 -0.052 0.000 2.086 177 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 177 M C 2.301 178.501 176.300 -0.167 0.000 1.067 177 M CA 1.423 56.679 55.300 -0.073 0.000 1.116 177 M CB -1.269 31.299 32.600 -0.053 0.000 1.348 177 M HN 0.406 nan 8.290 nan 0.000 0.407 178 Q N -0.394 119.314 119.800 -0.153 0.000 2.049 178 Q HA -0.041 4.297 4.340 -0.003 0.000 0.198 178 Q C 2.210 178.045 176.000 -0.276 0.000 0.971 178 Q CA 1.182 56.866 55.803 -0.198 0.000 0.833 178 Q CB -0.867 27.804 28.738 -0.112 0.000 0.896 178 Q HN 0.432 nan 8.270 nan 0.000 0.434 179 L N 0.726 121.839 121.223 -0.183 0.000 2.023 179 L HA -0.147 4.191 4.340 -0.003 0.000 0.205 179 L C 1.780 178.546 176.870 -0.173 0.000 1.073 179 L CA 1.724 56.473 54.840 -0.151 0.000 0.745 179 L CB -0.101 41.914 42.059 -0.075 0.000 0.900 179 L HN 0.144 nan 8.230 nan 0.000 0.435 180 Q N -1.722 118.000 119.800 -0.129 0.000 2.319 180 Q HA 0.088 4.426 4.340 -0.003 0.000 0.202 180 Q C -0.386 175.651 176.000 0.062 0.000 0.896 180 Q CA 0.124 55.916 55.803 -0.017 0.000 0.942 180 Q CB 0.205 28.946 28.738 0.006 0.000 1.083 180 Q HN 0.477 nan 8.270 nan 0.000 0.510 181 H N 0.614 119.682 119.070 -0.005 0.000 2.655 181 H HA -0.178 4.376 4.556 -0.003 0.000 0.313 181 H C -0.670 174.656 175.328 -0.003 0.000 1.141 181 H CA 0.869 56.914 56.048 -0.006 0.000 1.138 181 H CB -1.434 28.324 29.762 -0.006 0.000 1.446 181 H HN 0.352 nan 8.280 nan 0.000 0.415 182 D N 0.296 120.731 120.400 0.058 0.000 2.441 182 D HA 0.155 4.793 4.640 -0.003 0.000 0.221 182 D C 1.229 177.551 176.300 0.036 0.000 1.156 182 D CA -0.419 53.609 54.000 0.047 0.000 0.896 182 D CB 0.355 41.172 40.800 0.028 0.000 1.028 182 D HN 0.281 nan 8.370 nan 0.000 0.509 183 R N 1.561 122.085 120.500 0.040 0.000 2.276 183 R HA -0.002 4.336 4.340 -0.003 0.000 0.203 183 R C 1.470 177.786 176.300 0.026 0.000 1.017 183 R CA 0.719 56.837 56.100 0.031 0.000 1.010 183 R CB 0.226 30.544 30.300 0.031 0.000 0.900 183 R HN 0.390 nan 8.270 nan 0.000 0.469 184 T N 0.642 115.211 114.554 0.025 0.000 2.915 184 T HA -0.103 4.245 4.350 -0.003 0.000 0.269 184 T C 1.909 176.623 174.700 0.024 0.000 1.071 184 T CA 1.148 63.261 62.100 0.023 0.000 1.132 184 T CB -0.055 68.826 68.868 0.021 0.000 0.878 184 T HN 0.329 nan 8.240 nan 0.000 0.479 185 A N 1.530 124.364 122.820 0.024 0.000 1.978 185 A HA 0.117 4.435 4.320 -0.003 0.000 0.220 185 A C 2.651 180.253 177.584 0.031 0.000 1.170 185 A CA 1.713 53.765 52.037 0.025 0.000 0.636 185 A CB -1.016 17.997 19.000 0.020 0.000 0.810 185 A HN 0.516 nan 8.150 nan 0.000 0.448 186 A N 0.006 122.844 122.820 0.031 0.000 1.902 186 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 186 A C 1.770 179.376 177.584 0.037 0.000 1.181 186 A CA 1.878 53.937 52.037 0.037 0.000 0.623 186 A CB -0.522 18.498 19.000 0.033 0.000 0.818 186 A HN 0.457 nan 8.150 nan 0.000 0.443 187 D N -0.701 119.718 120.400 0.031 0.000 2.183 187 D HA -0.073 4.565 4.640 -0.003 0.000 0.203 187 D C 2.209 178.528 176.300 0.032 0.000 0.969 187 D CA 0.801 54.818 54.000 0.030 0.000 0.842 187 D CB -0.277 40.537 40.800 0.025 0.000 0.957 187 D HN 0.458 nan 8.370 nan 0.000 0.484 188 R N 0.671 121.190 120.500 0.032 0.000 2.073 188 R HA 0.046 4.384 4.340 -0.003 0.000 0.229 188 R C 2.278 178.602 176.300 0.040 0.000 1.120 188 R CA 1.014 57.134 56.100 0.033 0.000 0.967 188 R CB -0.219 30.099 30.300 0.030 0.000 0.862 188 R HN 0.062 nan 8.270 nan 0.000 0.436 189 A N 1.596 124.443 122.820 0.045 0.000 1.883 189 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 189 A C 2.139 179.759 177.584 0.058 0.000 1.186 189 A CA 1.270 53.341 52.037 0.056 0.000 0.624 189 A CB -0.408 18.632 19.000 0.067 0.000 0.822 189 A HN 0.217 nan 8.150 nan 0.000 0.444 190 R N -0.751 119.781 120.500 0.052 0.000 2.083 190 R HA -0.146 4.192 4.340 -0.003 0.000 0.237 190 R C 2.470 178.797 176.300 0.045 0.000 1.137 190 R CA 1.861 57.990 56.100 0.048 0.000 0.951 190 R CB -0.326 29.998 30.300 0.040 0.000 0.851 190 R HN 0.506 nan 8.270 nan 0.000 0.434 191 R N -0.002 120.523 120.500 0.041 0.000 2.115 191 R HA -0.045 4.293 4.340 -0.003 0.000 0.230 191 R C 2.275 178.602 176.300 0.045 0.000 1.111 191 R CA 1.220 57.343 56.100 0.039 0.000 0.976 191 R CB -0.248 30.073 30.300 0.034 0.000 0.870 191 R HN 0.223 nan 8.270 nan 0.000 0.445 192 A N 0.920 123.769 122.820 0.049 0.000 1.968 192 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 192 A C 2.073 179.695 177.584 0.064 0.000 1.169 192 A CA 1.012 53.082 52.037 0.055 0.000 0.638 192 A CB -0.291 18.741 19.000 0.053 0.000 0.812 192 A HN 0.155 nan 8.150 nan 0.000 0.446 193 I N -0.520 120.088 120.570 0.064 0.000 2.202 193 I HA -0.174 3.994 4.170 -0.003 0.000 0.242 193 I C 2.453 178.609 176.117 0.065 0.000 1.091 193 I CA 1.061 62.402 61.300 0.069 0.000 1.368 193 I CB -0.234 37.807 38.000 0.069 0.000 1.058 193 I HN 0.223 nan 8.210 nan 0.000 0.410 194 E N 0.993 121.226 120.200 0.054 0.000 2.058 194 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 194 E C 2.321 178.958 176.600 0.062 0.000 0.997 194 E CA 1.282 57.711 56.400 0.049 0.000 0.801 194 E CB -0.267 29.455 29.700 0.037 0.000 0.746 194 E HN 0.467 nan 8.360 nan 0.000 0.450 195 R N 0.461 120.999 120.500 0.063 0.000 2.120 195 R HA -0.058 4.280 4.340 -0.003 0.000 0.234 195 R C 2.335 178.691 176.300 0.093 0.000 1.123 195 R CA 1.102 57.244 56.100 0.070 0.000 0.975 195 R CB -0.346 29.989 30.300 0.058 0.000 0.866 195 R HN 0.101 nan 8.270 nan 0.000 0.446 196 A N 1.322 124.204 122.820 0.104 0.000 1.940 196 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 196 A C 2.071 179.792 177.584 0.229 0.000 1.176 196 A CA 1.185 53.305 52.037 0.139 0.000 0.631 196 A CB -0.455 18.623 19.000 0.130 0.000 0.814 196 A HN 0.202 nan 8.150 nan 0.000 0.446 197 L N -1.257 120.079 121.223 0.189 0.000 2.478 197 L HA -0.016 4.322 4.340 -0.003 0.000 0.223 197 L C 2.653 179.658 176.870 0.226 0.000 1.140 197 L CA 0.614 55.567 54.840 0.189 0.000 0.842 197 L CB -0.353 41.731 42.059 0.042 0.000 0.953 197 L HN 0.427 nan 8.230 nan 0.000 0.452 198 A N -0.516 122.421 122.820 0.194 0.000 2.081 198 A HA -0.072 4.246 4.320 -0.003 0.000 0.214 198 A C 1.945 179.638 177.584 0.182 0.000 1.158 198 A CA 0.964 53.092 52.037 0.153 0.000 0.724 198 A CB 0.120 19.173 19.000 0.089 0.000 0.826 198 A HN 0.414 nan 8.150 nan 0.000 0.463 199 Q N -1.384 118.529 119.800 0.188 0.000 1.921 199 Q HA 0.216 4.554 4.340 -0.003 0.000 0.192 199 Q C -0.025 175.917 176.000 -0.096 0.000 0.755 199 Q CA 0.336 56.203 55.803 0.106 0.000 0.904 199 Q CB 0.384 29.150 28.738 0.045 0.000 1.222 199 Q HN 0.369 nan 8.270 nan 0.000 0.417 200 S N 0.000 115.580 115.700 -0.200 0.000 2.498 200 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 200 S CA 0.000 57.887 58.200 -0.521 0.000 1.107 200 S CB 0.000 63.028 63.200 -0.286 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517