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 2w8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 A N 2.523 125.326 122.820 -0.029 0.000 1.896 2 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 2 A C 1.931 179.495 177.584 -0.035 0.000 1.206 2 A CA 2.282 54.302 52.037 -0.029 0.000 0.647 2 A CB -0.876 18.111 19.000 -0.020 0.000 0.828 2 A HN 0.492 nan 8.150 nan 0.000 0.455 3 N N -0.624 118.061 118.700 -0.026 0.000 2.142 3 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 3 N C 1.660 177.129 175.510 -0.068 0.000 1.023 3 N CA 1.492 54.538 53.050 -0.005 0.000 0.852 3 N CB -0.492 38.010 38.487 0.025 0.000 0.998 3 N HN 0.422 nan 8.380 nan 0.000 0.424 4 L N 1.381 122.526 121.223 -0.131 0.000 2.046 4 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 4 L C 2.207 178.887 176.870 -0.317 0.000 1.077 4 L CA 1.318 55.993 54.840 -0.274 0.000 0.747 4 L CB -0.592 41.338 42.059 -0.215 0.000 0.896 4 L HN 0.084 nan 8.230 nan 0.000 0.432 5 M N -1.027 118.459 119.600 -0.189 0.000 2.082 5 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 5 M C 2.513 178.712 176.300 -0.168 0.000 1.069 5 M CA 2.005 57.210 55.300 -0.158 0.000 1.102 5 M CB -0.413 32.134 32.600 -0.089 0.000 1.336 5 M HN 0.235 nan 8.290 nan 0.000 0.404 6 R N 0.291 120.718 120.500 -0.121 0.000 2.075 6 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 6 R C 2.137 178.347 176.300 -0.150 0.000 1.126 6 R CA 1.269 57.330 56.100 -0.066 0.000 0.963 6 R CB -0.297 30.023 30.300 0.034 0.000 0.858 6 R HN 0.254 nan 8.270 nan 0.000 0.435 7 L N 1.429 122.441 121.223 -0.351 0.000 2.017 7 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 7 L C 1.723 178.096 176.870 -0.828 0.000 1.073 7 L CA 1.900 56.220 54.840 -0.867 0.000 0.745 7 L CB -0.305 40.971 42.059 -1.306 0.000 0.894 7 L HN 0.018 nan 8.230 nan 0.000 0.432 8 K N -1.105 118.840 120.400 -0.759 0.000 2.057 8 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 8 K C 2.346 178.694 176.600 -0.420 0.000 1.049 8 K CA 1.367 57.222 56.287 -0.719 0.000 0.931 8 K CB -0.323 31.907 32.500 -0.449 0.000 0.714 8 K HN 0.369 nan 8.250 nan 0.000 0.440 9 S N 1.282 116.831 115.700 -0.251 0.000 2.353 9 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 9 S C 1.393 175.919 174.600 -0.122 0.000 1.035 9 S CA 1.760 59.889 58.200 -0.117 0.000 1.025 9 S CB -0.288 62.867 63.200 -0.074 0.000 0.902 9 S HN 0.206 nan 8.310 nan 0.000 0.440 10 D N 1.069 121.371 120.400 -0.164 0.000 2.149 10 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 10 D C 1.876 178.090 176.300 -0.143 0.000 0.990 10 D CA 0.922 54.859 54.000 -0.104 0.000 0.839 10 D CB -0.328 40.451 40.800 -0.036 0.000 0.948 10 D HN 0.388 nan 8.370 nan 0.000 0.460 11 L N -1.011 120.006 121.223 -0.344 0.000 2.131 11 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 11 L C 1.574 178.376 176.870 -0.114 0.000 1.087 11 L CA 0.637 55.256 54.840 -0.368 0.000 0.767 11 L CB -0.011 41.562 42.059 -0.811 0.000 0.917 11 L HN -0.021 nan 8.230 nan 0.000 0.441 12 F N -1.312 118.636 119.950 -0.003 0.000 2.712 12 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 12 F C 1.896 177.709 175.800 0.022 0.000 1.114 12 F CA -0.067 57.947 58.000 0.023 0.000 1.305 12 F CB -0.322 38.686 39.000 0.012 0.000 1.086 12 F HN 0.008 nan 8.300 nan 0.000 0.599 13 N N -0.255 118.547 118.700 0.170 0.000 2.463 13 N HA 0.081 4.821 4.740 -0.000 0.000 0.183 13 N C 1.701 177.254 175.510 0.073 0.000 1.064 13 N CA 0.354 53.467 53.050 0.105 0.000 0.879 13 N CB 0.025 38.553 38.487 0.067 0.000 1.148 13 N HN 0.133 nan 8.380 nan 0.000 0.451 14 R N 0.234 120.768 120.500 0.058 0.000 2.200 14 R HA 0.240 4.580 4.340 -0.000 0.000 0.208 14 R C 0.016 176.354 176.300 0.064 0.000 1.033 14 R CA 0.439 56.568 56.100 0.048 0.000 1.000 14 R CB 0.171 30.491 30.300 0.033 0.000 0.906 14 R HN -0.024 nan 8.270 nan 0.000 0.462 15 S N 1.328 117.081 115.700 0.089 0.000 2.509 15 S HA 0.407 4.877 4.470 -0.000 0.000 0.297 15 S C -2.314 172.359 174.600 0.121 0.000 1.118 15 S CA -1.338 56.925 58.200 0.105 0.000 1.074 15 S CB 2.058 65.332 63.200 0.124 0.000 1.038 15 S HN -0.068 nan 8.310 nan 0.000 0.498 16 P HA 0.127 nan 4.420 nan 0.000 0.270 16 P C -0.113 177.272 177.300 0.142 0.000 1.223 16 P CA -0.398 62.764 63.100 0.104 0.000 0.785 16 P CB 0.394 32.142 31.700 0.080 0.000 0.923 17 M N 1.485 121.168 119.600 0.138 0.000 2.232 17 M HA 0.070 4.550 4.480 -0.000 0.000 0.321 17 M C -0.141 176.281 176.300 0.204 0.000 1.101 17 M CA -0.283 55.129 55.300 0.186 0.000 1.181 17 M CB 0.139 32.837 32.600 0.164 0.000 1.432 17 M HN 0.313 nan 8.290 nan 0.000 0.457 18 Y N 5.645 126.015 120.300 0.117 0.000 2.526 18 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 18 Y C -1.806 174.089 175.900 -0.008 0.000 1.156 18 Y CA -1.646 56.468 58.100 0.024 0.000 1.419 18 Y CB 0.366 38.821 38.460 -0.009 0.000 1.250 18 Y HN 0.420 nan 8.280 nan 0.000 0.540 19 P HA 0.244 nan 4.420 nan 0.000 0.257 19 P C -0.047 176.907 177.300 -0.577 0.000 1.325 19 P CA 0.867 63.742 63.100 -0.374 0.000 0.850 19 P CB -0.057 31.507 31.700 -0.225 0.000 1.324 20 G N 1.542 109.462 108.800 -1.468 0.000 2.690 20 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 20 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 20 G C -3.166 171.204 174.900 -0.883 0.000 1.277 20 G CA -0.866 43.536 45.100 -1.164 0.000 0.799 20 G HN 0.077 nan 8.290 nan 0.000 0.613 21 P HA 0.489 nan 4.420 nan 0.000 0.274 21 P C 0.367 177.602 177.300 -0.107 0.000 1.246 21 P CA 0.421 63.353 63.100 -0.280 0.000 0.795 21 P CB 1.240 32.767 31.700 -0.288 0.000 1.006 22 T N -3.155 111.375 114.554 -0.041 0.000 2.888 22 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 22 T C 1.207 175.924 174.700 0.029 0.000 1.063 22 T CA -0.812 61.302 62.100 0.024 0.000 1.010 22 T CB 1.487 70.356 68.868 0.003 0.000 1.214 22 T HN 0.437 nan 8.240 nan 0.000 0.533 23 K N -0.013 120.409 120.400 0.037 0.000 2.148 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 23 K C 0.730 177.300 176.600 -0.050 0.000 1.050 23 K CA 1.379 57.668 56.287 0.004 0.000 0.942 23 K CB -0.337 32.141 32.500 -0.037 0.000 0.724 23 K HN 0.400 nan 8.250 nan 0.000 0.446 24 D N 0.913 121.289 120.400 -0.040 0.000 2.363 24 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 24 D C -0.279 176.007 176.300 -0.025 0.000 1.020 24 D CA 0.794 54.769 54.000 -0.042 0.000 0.892 24 D CB 0.207 40.987 40.800 -0.033 0.000 0.900 24 D HN 0.211 nan 8.370 nan 0.000 0.531 25 D N -0.176 120.215 120.400 -0.015 0.000 3.285 25 D HA 0.119 4.759 4.640 -0.000 0.000 0.273 25 D C -2.634 173.664 176.300 -0.004 0.000 1.295 25 D CA -1.177 52.820 54.000 -0.005 0.000 0.762 25 D CB 1.454 42.254 40.800 0.000 0.000 1.379 25 D HN -0.016 nan 8.370 nan 0.000 0.612 26 P HA 0.435 nan 4.420 nan 0.000 0.282 26 P C -0.559 176.735 177.300 -0.009 0.000 1.287 26 P CA -0.715 62.386 63.100 0.001 0.000 0.792 26 P CB 1.716 33.437 31.700 0.034 0.000 1.163 27 L N -1.052 120.159 121.223 -0.019 0.000 2.409 27 L HA 0.491 4.831 4.340 -0.000 0.000 0.262 27 L C -0.701 176.186 176.870 0.029 0.000 0.992 27 L CA -0.211 54.623 54.840 -0.009 0.000 0.817 27 L CB 2.292 44.308 42.059 -0.071 0.000 1.350 27 L HN 0.250 nan 8.230 nan 0.000 0.411 28 T N 2.711 117.303 114.554 0.063 0.000 2.771 28 T HA 0.554 4.904 4.350 -0.000 0.000 0.281 28 T C -0.757 174.025 174.700 0.137 0.000 0.982 28 T CA -0.305 61.844 62.100 0.081 0.000 0.978 28 T CB 1.520 70.428 68.868 0.067 0.000 0.930 28 T HN 0.232 nan 8.240 nan 0.000 0.447 29 V N 3.865 123.857 119.914 0.130 0.000 2.459 29 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 29 V C 0.272 176.441 176.094 0.124 0.000 1.029 29 V CA -0.717 61.689 62.300 0.176 0.000 0.874 29 V CB 1.985 33.884 31.823 0.128 0.000 0.985 29 V HN 0.942 nan 8.190 nan 0.000 0.438 30 T N 6.240 120.872 114.554 0.131 0.000 2.795 30 T HA 0.655 5.004 4.350 -0.000 0.000 0.282 30 T C -0.653 174.061 174.700 0.023 0.000 0.980 30 T CA -0.279 61.859 62.100 0.063 0.000 1.012 30 T CB 1.263 70.159 68.868 0.046 0.000 0.936 30 T HN 0.276 nan 8.240 nan 0.000 0.457 31 L N 2.651 123.852 121.223 -0.036 0.000 2.346 31 L HA 0.861 5.201 4.340 -0.000 0.000 0.274 31 L C 0.173 176.920 176.870 -0.206 0.000 1.007 31 L CA 0.046 54.789 54.840 -0.161 0.000 0.818 31 L CB 1.860 43.830 42.059 -0.150 0.000 1.284 31 L HN 0.856 nan 8.230 nan 0.000 0.424 32 G N 2.125 110.694 108.800 -0.384 0.000 2.733 32 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 32 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 32 G C -1.975 172.611 174.900 -0.524 0.000 1.422 32 G CA -0.363 44.562 45.100 -0.291 0.000 0.942 32 G HN 0.215 nan 8.290 nan 0.000 0.510 33 F N 0.303 120.177 119.950 -0.126 0.000 2.520 33 F HA 0.596 5.123 4.527 -0.000 0.000 0.322 33 F C 0.465 176.229 175.800 -0.060 0.000 1.103 33 F CA -0.630 57.287 58.000 -0.137 0.000 0.926 33 F CB 3.084 41.910 39.000 -0.290 0.000 1.154 33 F HN 0.246 nan 8.300 nan 0.000 0.453 34 T N 4.495 119.138 114.554 0.149 0.000 2.788 34 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 34 T C -0.884 173.817 174.700 0.001 0.000 1.009 34 T CA -0.384 61.745 62.100 0.048 0.000 0.949 34 T CB 0.675 69.554 68.868 0.019 0.000 0.946 34 T HN 0.323 nan 8.240 nan 0.000 0.453 35 L N 4.056 125.308 121.223 0.050 0.000 2.281 35 L HA 0.387 4.727 4.340 -0.000 0.000 0.285 35 L C 1.160 178.115 176.870 0.142 0.000 1.074 35 L CA 0.292 55.200 54.840 0.114 0.000 0.817 35 L CB 1.104 43.226 42.059 0.104 0.000 1.168 35 L HN 0.681 nan 8.230 nan 0.000 0.434 36 Q N 2.109 121.922 119.800 0.022 0.000 2.304 36 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 36 Q C -0.614 175.242 176.000 -0.240 0.000 0.936 36 Q CA 0.483 56.209 55.803 -0.128 0.000 0.878 36 Q CB 0.627 29.194 28.738 -0.286 0.000 0.983 36 Q HN 0.785 nan 8.270 nan 0.000 0.516 37 D N -0.967 119.369 120.400 -0.106 0.000 2.787 37 D HA 0.235 4.875 4.640 -0.000 0.000 0.215 37 D C -1.559 174.794 176.300 0.087 0.000 1.246 37 D CA -0.401 53.481 54.000 -0.196 0.000 0.798 37 D CB 1.282 41.993 40.800 -0.149 0.000 1.649 37 D HN 0.126 nan 8.370 nan 0.000 0.507 38 I N 3.936 124.626 120.570 0.199 0.000 2.312 38 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 38 I C 1.271 177.489 176.117 0.168 0.000 1.031 38 I CA -0.528 60.825 61.300 0.089 0.000 1.293 38 I CB 1.541 39.448 38.000 -0.155 0.000 1.403 38 I HN 0.291 nan 8.210 nan 0.000 0.484 39 V N 5.464 125.442 119.914 0.107 0.000 2.500 39 V HA 0.024 4.144 4.120 -0.000 0.000 0.243 39 V C 0.623 176.830 176.094 0.188 0.000 1.039 39 V CA 1.143 63.520 62.300 0.128 0.000 1.053 39 V CB -0.237 31.623 31.823 0.063 0.000 0.695 39 V HN 0.796 nan 8.190 nan 0.000 0.463 40 K N -0.951 119.526 120.400 0.127 0.000 2.556 40 K HA 0.622 4.942 4.320 -0.000 0.000 0.274 40 K C -2.096 174.519 176.600 0.026 0.000 0.966 40 K CA -0.478 55.891 56.287 0.136 0.000 0.865 40 K CB 2.828 35.378 32.500 0.084 0.000 1.444 40 K HN -0.138 nan 8.250 nan 0.000 0.433 41 V N 1.494 121.443 119.914 0.057 0.000 2.914 41 V HA 0.409 4.529 4.120 -0.000 0.000 0.314 41 V C -1.551 174.553 176.094 0.017 0.000 1.084 41 V CA -0.589 61.701 62.300 -0.016 0.000 0.963 41 V CB 2.042 33.858 31.823 -0.010 0.000 1.025 41 V HN 0.885 nan 8.190 nan 0.000 0.432 42 D N 1.522 121.912 120.400 -0.018 0.000 2.389 42 D HA 0.220 4.859 4.640 -0.000 0.000 0.256 42 D C 0.877 177.168 176.300 -0.015 0.000 1.239 42 D CA -0.022 53.974 54.000 -0.006 0.000 0.925 42 D CB 1.774 42.565 40.800 -0.014 0.000 1.145 42 D HN 0.528 nan 8.370 nan 0.000 0.542 43 S N 1.306 117.007 115.700 0.001 0.000 2.603 43 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 43 S C 1.532 176.127 174.600 -0.009 0.000 0.972 43 S CA 0.808 59.004 58.200 -0.007 0.000 0.935 43 S CB -0.121 63.082 63.200 0.005 0.000 0.769 43 S HN 0.311 nan 8.310 nan 0.000 0.536 44 S N 0.975 116.671 115.700 -0.007 0.000 2.503 44 S HA 0.036 4.506 4.470 -0.000 0.000 0.215 44 S C 1.557 176.149 174.600 -0.012 0.000 1.003 44 S CA 0.531 58.727 58.200 -0.007 0.000 0.910 44 S CB -0.421 62.778 63.200 -0.001 0.000 0.790 44 S HN 0.693 nan 8.310 nan 0.000 0.514 45 T N -2.029 112.514 114.554 -0.019 0.000 3.004 45 T HA 0.294 4.644 4.350 -0.000 0.000 0.266 45 T C 0.095 174.773 174.700 -0.038 0.000 0.986 45 T CA -0.203 61.883 62.100 -0.024 0.000 0.902 45 T CB -0.462 68.393 68.868 -0.021 0.000 1.118 45 T HN 0.205 nan 8.240 nan 0.000 0.522 46 N N 2.398 121.070 118.700 -0.046 0.000 2.696 46 N HA -0.127 4.613 4.740 -0.000 0.000 0.256 46 N C -0.975 174.465 175.510 -0.115 0.000 1.031 46 N CA 0.863 53.869 53.050 -0.073 0.000 0.730 46 N CB -1.198 37.253 38.487 -0.060 0.000 0.894 46 N HN 0.773 nan 8.380 nan 0.000 0.544 47 E N -0.864 119.260 120.200 -0.127 0.000 2.256 47 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 47 E C -0.488 175.973 176.600 -0.233 0.000 0.892 47 E CA -0.935 55.352 56.400 -0.189 0.000 0.775 47 E CB 2.386 32.025 29.700 -0.103 0.000 1.207 47 E HN -0.040 nan 8.360 nan 0.000 0.420 48 V N 1.813 121.480 119.914 -0.412 0.000 2.914 48 V HA 0.317 4.437 4.120 -0.000 0.000 0.314 48 V C -1.165 174.856 176.094 -0.120 0.000 1.084 48 V CA -0.881 61.232 62.300 -0.313 0.000 0.963 48 V CB 2.289 33.861 31.823 -0.419 0.000 1.025 48 V HN 0.642 nan 8.190 nan 0.000 0.432 49 D N 3.449 123.847 120.400 -0.004 0.000 2.344 49 D HA 0.628 5.268 4.640 -0.000 0.000 0.239 49 D C -0.704 175.677 176.300 0.134 0.000 1.064 49 D CA -0.041 54.019 54.000 0.100 0.000 0.829 49 D CB 1.700 42.534 40.800 0.057 0.000 1.129 49 D HN 0.265 nan 8.370 nan 0.000 0.506 50 L N 1.279 122.640 121.223 0.230 0.000 2.334 50 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 50 L C -0.454 176.511 176.870 0.159 0.000 1.013 50 L CA -1.246 53.729 54.840 0.225 0.000 0.816 50 L CB 2.049 44.311 42.059 0.339 0.000 1.278 50 L HN -0.018 nan 8.230 nan 0.000 0.431 51 V N 2.773 122.743 119.914 0.094 0.000 2.384 51 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 51 V C -0.939 175.162 176.094 0.011 0.000 1.020 51 V CA -0.509 61.766 62.300 -0.042 0.000 0.850 51 V CB 1.192 32.978 31.823 -0.063 0.000 0.987 51 V HN 0.665 nan 8.190 nan 0.000 0.436 52 Y N 3.350 123.654 120.300 0.006 0.000 2.625 52 Y HA 0.801 5.351 4.550 -0.000 0.000 0.338 52 Y C -1.724 174.221 175.900 0.076 0.000 1.123 52 Y CA -1.909 56.167 58.100 -0.040 0.000 1.046 52 Y CB 1.166 39.663 38.460 0.061 0.000 1.299 52 Y HN 0.415 nan 8.280 nan 0.000 0.464 53 Y N 0.772 121.204 120.300 0.220 0.000 2.330 53 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 53 Y C 0.003 175.978 175.900 0.125 0.000 1.036 53 Y CA -1.898 56.248 58.100 0.077 0.000 1.125 53 Y CB 1.556 40.015 38.460 -0.001 0.000 1.194 53 Y HN 0.727 nan 8.280 nan 0.000 0.469 54 E N 3.233 123.525 120.200 0.152 0.000 2.101 54 E HA 0.152 4.502 4.350 -0.000 0.000 0.260 54 E C -0.934 175.508 176.600 -0.262 0.000 0.897 54 E CA -0.613 55.664 56.400 -0.204 0.000 0.744 54 E CB 0.705 30.338 29.700 -0.111 0.000 1.140 54 E HN 0.731 nan 8.360 nan 0.000 0.419 55 Q N 3.692 123.324 119.800 -0.280 0.000 2.286 55 Q HA 0.064 4.404 4.340 -0.000 0.000 0.267 55 Q C -0.906 175.012 176.000 -0.136 0.000 1.028 55 Q CA 0.260 55.960 55.803 -0.171 0.000 0.901 55 Q CB 0.717 29.384 28.738 -0.117 0.000 1.183 55 Q HN 0.526 nan 8.270 nan 0.000 0.392 56 Q N 3.842 123.646 119.800 0.007 0.000 2.330 56 Q HA 0.524 4.864 4.340 -0.000 0.000 0.269 56 Q C -1.090 175.086 176.000 0.293 0.000 1.022 56 Q CA -0.578 55.342 55.803 0.196 0.000 0.796 56 Q CB 2.355 31.318 28.738 0.376 0.000 1.271 56 Q HN 0.465 nan 8.270 nan 0.000 0.450 57 R N 2.085 122.761 120.500 0.293 0.000 2.628 57 R HA 0.623 4.963 4.340 -0.000 0.000 0.288 57 R C -1.489 175.039 176.300 0.380 0.000 0.980 57 R CA -0.602 55.602 56.100 0.174 0.000 0.891 57 R CB 1.736 32.057 30.300 0.034 0.000 1.188 57 R HN 0.752 nan 8.270 nan 0.000 0.450 58 W N 1.009 122.328 121.300 0.031 0.000 2.959 58 W HA 0.577 5.237 4.660 -0.000 0.000 0.358 58 W C -1.847 174.660 176.519 -0.020 0.000 1.228 58 W CA -1.051 56.309 57.345 0.026 0.000 1.183 58 W CB 1.055 30.574 29.460 0.098 0.000 1.467 58 W HN 0.310 nan 8.180 nan 0.000 0.578 59 K N 1.651 122.114 120.400 0.105 0.000 2.482 59 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 59 K C -1.920 174.656 176.600 -0.041 0.000 0.936 59 K CA -0.627 55.616 56.287 -0.073 0.000 0.791 59 K CB 1.635 34.089 32.500 -0.077 0.000 1.213 59 K HN 0.712 nan 8.250 nan 0.000 0.428 60 L N 4.143 125.298 121.223 -0.113 0.000 2.356 60 L HA 0.337 4.677 4.340 -0.000 0.000 0.277 60 L C 0.691 177.491 176.870 -0.118 0.000 0.996 60 L CA -1.072 53.665 54.840 -0.172 0.000 0.822 60 L CB 1.713 43.611 42.059 -0.268 0.000 1.256 60 L HN 0.716 nan 8.230 nan 0.000 0.413 61 N N 0.821 119.463 118.700 -0.098 0.000 2.094 61 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 61 N C 1.750 177.253 175.510 -0.011 0.000 1.023 61 N CA 1.840 54.861 53.050 -0.048 0.000 0.857 61 N CB -0.128 38.343 38.487 -0.026 0.000 1.013 61 N HN 0.725 nan 8.380 nan 0.000 0.426 62 S N -0.291 115.404 115.700 -0.009 0.000 2.547 62 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 62 S C 1.436 176.088 174.600 0.087 0.000 0.980 62 S CA 0.454 58.685 58.200 0.051 0.000 0.941 62 S CB -0.275 62.974 63.200 0.081 0.000 0.763 62 S HN 0.269 nan 8.310 nan 0.000 0.532 63 L N 0.229 121.495 121.223 0.072 0.000 2.818 63 L HA 0.430 4.770 4.340 -0.000 0.000 0.243 63 L C 0.459 177.454 176.870 0.209 0.000 1.185 63 L CA -0.133 54.801 54.840 0.156 0.000 0.988 63 L CB -0.085 42.052 42.059 0.130 0.000 1.292 63 L HN 0.293 nan 8.230 nan 0.000 0.519 64 M N 0.251 119.925 119.600 0.124 0.000 2.342 64 M HA 0.336 4.816 4.480 -0.000 0.000 0.332 64 M C -1.035 175.425 176.300 0.267 0.000 1.166 64 M CA -0.292 55.043 55.300 0.057 0.000 1.086 64 M CB 1.542 34.132 32.600 -0.017 0.000 1.541 64 M HN 0.129 nan 8.290 nan 0.000 0.462 65 W N 0.771 122.112 121.300 0.069 0.000 3.248 65 W HA 0.452 5.112 4.660 -0.000 0.000 0.311 65 W C -1.879 174.744 176.519 0.173 0.000 1.258 65 W CA -0.974 56.440 57.345 0.114 0.000 1.191 65 W CB 0.370 29.834 29.460 0.006 0.000 1.389 65 W HN 0.399 nan 8.180 nan 0.000 0.561 66 D N 3.124 123.753 120.400 0.382 0.000 2.339 66 D HA 0.312 4.952 4.640 -0.000 0.000 0.241 66 D C -1.413 175.114 176.300 0.377 0.000 1.183 66 D CA -2.385 51.749 54.000 0.223 0.000 0.859 66 D CB 1.844 42.735 40.800 0.152 0.000 1.067 66 D HN 0.075 nan 8.370 nan 0.000 0.484 67 P HA -0.151 nan 4.420 nan 0.000 0.217 67 P C 1.021 178.443 177.300 0.203 0.000 1.148 67 P CA 0.813 64.078 63.100 0.274 0.000 0.834 67 P CB 0.292 31.971 31.700 -0.035 0.000 0.783 68 N N -0.508 118.251 118.700 0.098 0.000 2.272 68 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 68 N C 1.419 176.936 175.510 0.012 0.000 1.014 68 N CA 1.058 54.134 53.050 0.043 0.000 0.870 68 N CB -0.348 38.147 38.487 0.013 0.000 0.975 68 N HN 0.367 nan 8.380 nan 0.000 0.433 69 E N -1.088 119.122 120.200 0.016 0.000 2.478 69 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 69 E C -0.352 175.920 176.600 -0.546 0.000 1.045 69 E CA 0.245 56.489 56.400 -0.260 0.000 0.868 69 E CB 0.278 29.776 29.700 -0.336 0.000 0.885 69 E HN 0.386 nan 8.360 nan 0.000 0.505 70 Y N -0.578 119.747 120.300 0.041 0.000 2.501 70 Y HA 0.287 4.837 4.550 -0.000 0.000 0.331 70 Y C 0.654 176.555 175.900 0.002 0.000 0.950 70 Y CA -0.511 57.579 58.100 -0.017 0.000 1.120 70 Y CB 1.196 39.596 38.460 -0.101 0.000 1.154 70 Y HN -0.018 nan 8.280 nan 0.000 0.630 71 G N 1.682 110.531 108.800 0.082 0.000 2.390 71 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.299 71 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.299 71 G C 0.421 175.368 174.900 0.079 0.000 1.002 71 G CA 0.758 45.892 45.100 0.058 0.000 0.979 71 G HN 0.716 nan 8.290 nan 0.000 0.513 72 N N -2.107 116.652 118.700 0.097 0.000 2.725 72 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 72 N C 0.543 176.127 175.510 0.122 0.000 1.103 72 N CA 1.527 54.627 53.050 0.084 0.000 0.707 72 N CB -1.085 37.425 38.487 0.039 0.000 1.043 72 N HN 0.747 nan 8.380 nan 0.000 0.553 73 I N 1.168 121.862 120.570 0.207 0.000 2.452 73 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 73 I C 1.944 178.316 176.117 0.426 0.000 1.079 73 I CA 0.278 61.734 61.300 0.259 0.000 1.387 73 I CB 0.953 39.069 38.000 0.194 0.000 1.404 73 I HN 0.169 nan 8.210 nan 0.000 0.522 74 T N 0.764 115.501 114.554 0.305 0.000 3.040 74 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 74 T C -0.009 174.952 174.700 0.435 0.000 1.064 74 T CA 0.145 62.398 62.100 0.256 0.000 1.110 74 T CB -0.091 68.850 68.868 0.122 0.000 0.921 74 T HN 0.713 nan 8.240 nan 0.000 0.480 75 D N 0.236 120.913 120.400 0.462 0.000 2.648 75 D HA 0.533 5.173 4.640 -0.000 0.000 0.244 75 D C -0.966 175.556 176.300 0.370 0.000 1.244 75 D CA -1.104 53.143 54.000 0.411 0.000 0.772 75 D CB 0.703 41.593 40.800 0.150 0.000 1.379 75 D HN 0.341 nan 8.370 nan 0.000 0.428 76 F N -2.120 117.930 119.950 0.167 0.000 2.685 76 F HA 0.852 5.379 4.527 -0.000 0.000 0.315 76 F C -1.275 174.562 175.800 0.061 0.000 1.126 76 F CA -1.303 56.734 58.000 0.061 0.000 0.950 76 F CB 1.389 40.368 39.000 -0.036 0.000 1.360 76 F HN 0.221 nan 8.300 nan 0.000 0.469 77 R N 0.599 121.262 120.500 0.272 0.000 2.589 77 R HA 0.770 5.110 4.340 -0.000 0.000 0.293 77 R C -0.941 175.536 176.300 0.294 0.000 0.963 77 R CA -0.632 55.558 56.100 0.150 0.000 0.905 77 R CB 1.837 32.199 30.300 0.103 0.000 1.144 77 R HN 0.929 nan 8.270 nan 0.000 0.459 78 T N -0.054 114.614 114.554 0.190 0.000 2.889 78 T HA 0.282 4.632 4.350 -0.000 0.000 0.315 78 T C -0.989 173.754 174.700 0.072 0.000 1.291 78 T CA -0.593 61.634 62.100 0.212 0.000 1.028 78 T CB 1.212 70.332 68.868 0.421 0.000 1.235 78 T HN 0.515 nan 8.240 nan 0.000 0.491 79 S N 2.020 117.741 115.700 0.034 0.000 2.546 79 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 79 S C 1.686 176.236 174.600 -0.083 0.000 1.290 79 S CA 0.267 58.458 58.200 -0.015 0.000 1.069 79 S CB 0.245 63.431 63.200 -0.023 0.000 0.846 79 S HN 0.956 nan 8.310 nan 0.000 0.495 80 A N 4.522 127.271 122.820 -0.118 0.000 2.125 80 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 80 A C 2.192 179.653 177.584 -0.204 0.000 1.156 80 A CA 1.527 53.402 52.037 -0.269 0.000 0.671 80 A CB -0.978 17.715 19.000 -0.511 0.000 0.794 80 A HN 1.285 nan 8.150 nan 0.000 0.459 81 A N -0.574 122.165 122.820 -0.136 0.000 2.169 81 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 81 A C 1.402 178.904 177.584 -0.138 0.000 1.153 81 A CA 1.207 53.176 52.037 -0.113 0.000 0.756 81 A CB -0.238 18.718 19.000 -0.073 0.000 0.813 81 A HN 0.374 nan 8.150 nan 0.000 0.471 82 D N -0.054 120.222 120.400 -0.206 0.000 2.317 82 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 82 D C 0.847 176.896 176.300 -0.417 0.000 0.966 82 D CA 0.858 54.630 54.000 -0.381 0.000 0.876 82 D CB 0.027 40.492 40.800 -0.558 0.000 0.927 82 D HN 0.724 nan 8.370 nan 0.000 0.519 83 I N -4.656 115.794 120.570 -0.199 0.000 3.002 83 I HA 0.477 4.647 4.170 -0.000 0.000 0.310 83 I C -0.624 175.581 176.117 0.148 0.000 1.087 83 I CA -1.535 59.769 61.300 0.007 0.000 1.017 83 I CB 1.705 39.763 38.000 0.097 0.000 1.226 83 I HN -0.220 nan 8.210 nan 0.000 0.443 84 W N 3.866 125.249 121.300 0.139 0.000 2.158 84 W HA 0.506 5.166 4.660 -0.000 0.000 0.339 84 W C -0.355 176.233 176.519 0.116 0.000 1.294 84 W CA 0.757 58.192 57.345 0.151 0.000 1.231 84 W CB 0.893 30.549 29.460 0.326 0.000 1.143 84 W HN 0.784 nan 8.180 nan 0.000 0.571 85 T N 4.269 118.315 114.554 -0.846 0.000 2.906 85 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 85 T C -2.681 170.866 174.700 -1.921 0.000 1.061 85 T CA -2.160 59.315 62.100 -1.042 0.000 1.000 85 T CB 1.689 70.234 68.868 -0.538 0.000 1.103 85 T HN 0.322 nan 8.240 nan 0.000 0.486 86 P HA 0.251 nan 4.420 nan 0.000 0.274 86 P C -0.442 176.615 177.300 -0.405 0.000 1.231 86 P CA -0.237 62.259 63.100 -1.006 0.000 0.790 86 P CB 0.562 31.931 31.700 -0.552 0.000 0.951 87 D N 2.272 122.609 120.400 -0.105 0.000 3.134 87 D HA 0.070 4.710 4.640 -0.000 0.000 0.248 87 D C 0.200 176.602 176.300 0.170 0.000 1.273 87 D CA -0.316 53.714 54.000 0.051 0.000 0.904 87 D CB -0.556 40.342 40.800 0.162 0.000 1.089 87 D HN 0.063 nan 8.370 nan 0.000 0.478 88 I N 1.232 121.881 120.570 0.132 0.000 2.533 88 I HA 0.132 4.301 4.170 -0.000 0.000 0.284 88 I C 0.647 176.932 176.117 0.280 0.000 1.109 88 I CA 0.198 61.631 61.300 0.222 0.000 1.412 88 I CB 0.316 38.419 38.000 0.172 0.000 1.396 88 I HN 0.030 nan 8.210 nan 0.000 0.543 89 T N 4.645 119.413 114.554 0.358 0.000 2.909 89 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 89 T C -0.135 174.678 174.700 0.187 0.000 1.073 89 T CA -0.651 61.630 62.100 0.302 0.000 0.999 89 T CB 2.034 71.090 68.868 0.314 0.000 1.098 89 T HN 0.673 nan 8.240 nan 0.000 0.477 90 A N 1.368 124.155 122.820 -0.056 0.000 2.454 90 A HA 0.432 4.752 4.320 -0.000 0.000 0.260 90 A C 0.285 177.877 177.584 0.014 0.000 1.106 90 A CA -0.150 51.584 52.037 -0.504 0.000 0.780 90 A CB -0.168 18.501 19.000 -0.551 0.000 1.044 90 A HN 0.881 nan 8.150 nan 0.000 0.498 91 Y N 1.599 121.816 120.300 -0.138 0.000 2.561 91 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 91 Y C 1.664 177.602 175.900 0.062 0.000 1.141 91 Y CA 0.842 58.993 58.100 0.086 0.000 1.303 91 Y CB -0.121 38.390 38.460 0.084 0.000 1.015 91 Y HN 0.733 nan 8.280 nan 0.000 0.547 92 S N -1.575 114.206 115.700 0.135 0.000 2.901 92 S HA 0.221 4.691 4.470 -0.000 0.000 0.248 92 S C 0.098 174.771 174.600 0.121 0.000 1.021 92 S CA -0.575 57.700 58.200 0.125 0.000 1.090 92 S CB -0.507 62.774 63.200 0.135 0.000 1.039 92 S HN 0.137 nan 8.310 nan 0.000 0.514 93 S N 1.295 117.042 115.700 0.078 0.000 2.585 93 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 93 S C 1.048 175.690 174.600 0.070 0.000 1.339 93 S CA 0.288 58.544 58.200 0.093 0.000 1.028 93 S CB 0.901 64.128 63.200 0.045 0.000 0.906 93 S HN 0.625 nan 8.310 nan 0.000 0.528 94 T N -1.506 113.088 114.554 0.067 0.000 3.010 94 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 94 T C 0.415 175.127 174.700 0.020 0.000 1.020 94 T CA -0.488 61.631 62.100 0.032 0.000 0.938 94 T CB -0.050 68.828 68.868 0.017 0.000 1.049 94 T HN 0.529 nan 8.240 nan 0.000 0.522 95 R N 1.308 121.825 120.500 0.027 0.000 2.740 95 R HA 0.530 4.870 4.340 -0.000 0.000 0.273 95 R C -3.259 173.048 176.300 0.012 0.000 0.998 95 R CA -2.209 53.900 56.100 0.015 0.000 0.900 95 R CB 0.642 30.954 30.300 0.021 0.000 1.223 95 R HN 0.056 nan 8.270 nan 0.000 0.466 96 P HA 0.029 nan 4.420 nan 0.000 0.265 96 P C -0.067 177.239 177.300 0.011 0.000 1.193 96 P CA -0.229 62.866 63.100 -0.009 0.000 0.765 96 P CB 0.391 32.081 31.700 -0.017 0.000 0.823 97 V N 4.150 124.077 119.914 0.022 0.000 2.788 97 V HA -0.101 4.019 4.120 -0.000 0.000 0.307 97 V C 0.834 176.936 176.094 0.014 0.000 1.069 97 V CA 0.655 62.978 62.300 0.039 0.000 1.173 97 V CB -0.214 31.651 31.823 0.069 0.000 0.925 97 V HN 0.516 nan 8.190 nan 0.000 0.492 98 Q N 2.992 122.792 119.800 0.001 0.000 2.290 98 Q HA 0.450 4.790 4.340 -0.000 0.000 0.259 98 Q C -0.909 175.073 176.000 -0.030 0.000 0.941 98 Q CA -0.632 55.164 55.803 -0.012 0.000 0.912 98 Q CB 2.070 30.799 28.738 -0.014 0.000 1.244 98 Q HN 0.610 nan 8.270 nan 0.000 0.441 99 V N 4.982 124.884 119.914 -0.019 0.000 2.432 99 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 99 V C 0.869 176.944 176.094 -0.032 0.000 1.046 99 V CA 0.114 62.398 62.300 -0.026 0.000 0.945 99 V CB 0.731 32.554 31.823 0.001 0.000 0.992 99 V HN 0.795 nan 8.190 nan 0.000 0.471 100 L N 3.796 124.989 121.223 -0.049 0.000 2.616 100 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 100 L C 0.858 177.703 176.870 -0.041 0.000 1.110 100 L CA 0.255 55.071 54.840 -0.040 0.000 0.884 100 L CB 0.255 42.291 42.059 -0.038 0.000 1.115 100 L HN 0.792 nan 8.230 nan 0.000 0.481 101 S N -1.691 113.979 115.700 -0.050 0.000 2.599 101 S HA 0.665 5.135 4.470 -0.000 0.000 0.287 101 S C -2.777 171.810 174.600 -0.023 0.000 1.105 101 S CA -1.518 56.647 58.200 -0.058 0.000 0.899 101 S CB 1.589 64.718 63.200 -0.118 0.000 1.100 101 S HN -0.234 nan 8.310 nan 0.000 0.482 102 P HA 0.113 nan 4.420 nan 0.000 0.265 102 P C -0.695 176.651 177.300 0.077 0.000 1.187 102 P CA 0.076 63.191 63.100 0.025 0.000 0.766 102 P CB 0.208 31.919 31.700 0.017 0.000 0.820 103 Q N 2.928 122.798 119.800 0.117 0.000 2.844 103 Q HA 0.287 4.627 4.340 -0.000 0.000 0.235 103 Q C -0.106 176.011 176.000 0.194 0.000 1.336 103 Q CA 0.323 56.272 55.803 0.242 0.000 1.026 103 Q CB -0.286 28.556 28.738 0.172 0.000 1.513 103 Q HN 0.480 nan 8.270 nan 0.000 0.577 104 I N 0.405 121.120 120.570 0.242 0.000 2.545 104 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 104 I C -0.334 175.912 176.117 0.215 0.000 1.040 104 I CA -1.027 60.361 61.300 0.146 0.000 1.068 104 I CB 2.105 40.159 38.000 0.089 0.000 1.251 104 I HN 0.245 nan 8.210 nan 0.000 0.424 105 A N 5.273 128.146 122.820 0.089 0.000 2.330 105 A HA 0.865 5.185 4.320 -0.000 0.000 0.329 105 A C -0.909 176.651 177.584 -0.039 0.000 1.135 105 A CA -0.585 51.490 52.037 0.064 0.000 0.817 105 A CB 1.602 20.561 19.000 -0.070 0.000 1.269 105 A HN 0.411 nan 8.150 nan 0.000 0.469 106 V N 1.485 121.344 119.914 -0.091 0.000 2.370 106 V HA 0.435 4.555 4.120 -0.000 0.000 0.283 106 V C -0.422 175.504 176.094 -0.280 0.000 1.023 106 V CA -0.405 61.796 62.300 -0.164 0.000 0.857 106 V CB 1.254 33.015 31.823 -0.102 0.000 0.985 106 V HN 0.604 nan 8.190 nan 0.000 0.443 107 V N 4.222 123.863 119.914 -0.455 0.000 2.459 107 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 107 V C 0.302 176.252 176.094 -0.239 0.000 1.029 107 V CA -0.267 61.761 62.300 -0.452 0.000 0.874 107 V CB 1.963 33.367 31.823 -0.698 0.000 0.985 107 V HN 0.933 nan 8.190 nan 0.000 0.438 108 T N 2.242 116.679 114.554 -0.194 0.000 2.940 108 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 108 T C 1.104 175.404 174.700 -0.668 0.000 1.033 108 T CA -0.104 61.855 62.100 -0.235 0.000 1.033 108 T CB 1.258 69.974 68.868 -0.254 0.000 1.079 108 T HN 0.985 nan 8.240 nan 0.000 0.496 109 H N 0.717 119.149 119.070 -1.062 0.000 2.456 109 H HA -0.084 4.472 4.556 -0.000 0.000 0.296 109 H C 1.470 176.255 175.328 -0.904 0.000 1.079 109 H CA 1.822 56.761 56.048 -1.849 0.000 1.322 109 H CB -0.150 28.749 29.762 -1.438 0.000 1.388 109 H HN 0.554 nan 8.280 nan 0.000 0.538 110 D N 0.094 119.802 120.400 -1.153 0.000 2.378 110 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 110 D C 1.704 177.763 176.300 -0.402 0.000 1.012 110 D CA 0.713 54.301 54.000 -0.686 0.000 0.905 110 D CB -0.539 39.874 40.800 -0.645 0.000 0.895 110 D HN 0.721 nan 8.370 nan 0.000 0.532 111 G N -0.664 107.911 108.800 -0.375 0.000 2.175 111 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 111 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 111 G C 0.312 175.063 174.900 -0.248 0.000 0.982 111 G CA 0.176 45.141 45.100 -0.224 0.000 0.641 111 G HN 0.428 nan 8.290 nan 0.000 0.527 112 S N -0.238 115.282 115.700 -0.301 0.000 2.549 112 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 112 S C 0.404 174.763 174.600 -0.402 0.000 1.321 112 S CA 0.008 58.015 58.200 -0.322 0.000 1.054 112 S CB 1.948 64.980 63.200 -0.279 0.000 0.899 112 S HN 0.736 nan 8.310 nan 0.000 0.497 113 V N 4.665 124.209 119.914 -0.617 0.000 2.604 113 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 113 V C -0.270 175.407 176.094 -0.695 0.000 1.043 113 V CA -0.598 61.239 62.300 -0.771 0.000 0.888 113 V CB 1.792 32.828 31.823 -1.312 0.000 0.995 113 V HN 0.869 nan 8.190 nan 0.000 0.429 114 M N 5.432 124.790 119.600 -0.404 0.000 2.197 114 M HA 0.618 5.097 4.480 -0.000 0.000 0.301 114 M C -2.277 174.025 176.300 0.004 0.000 0.987 114 M CA -0.547 54.638 55.300 -0.193 0.000 0.921 114 M CB 1.629 34.152 32.600 -0.129 0.000 1.569 114 M HN 0.665 nan 8.290 nan 0.000 0.431 115 F N 6.954 126.854 119.950 -0.084 0.000 2.536 115 F HA 0.599 5.126 4.527 -0.000 0.000 0.322 115 F C -1.577 174.233 175.800 0.016 0.000 1.144 115 F CA -1.086 56.921 58.000 0.012 0.000 0.924 115 F CB 1.208 40.318 39.000 0.184 0.000 1.181 115 F HN 0.495 nan 8.300 nan 0.000 0.438 116 I N 8.085 128.424 120.570 -0.385 0.000 2.862 116 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 116 I C -2.502 173.322 176.117 -0.488 0.000 1.339 116 I CA -1.576 59.496 61.300 -0.380 0.000 1.002 116 I CB 0.757 38.626 38.000 -0.218 0.000 1.618 116 I HN 0.301 nan 8.210 nan 0.000 0.593 117 P HA 0.238 nan 4.420 nan 0.000 0.276 117 P C -0.192 176.984 177.300 -0.206 0.000 1.235 117 P CA -0.035 62.788 63.100 -0.461 0.000 0.772 117 P CB 1.440 32.841 31.700 -0.498 0.000 0.871 118 A N 4.149 126.881 122.820 -0.147 0.000 2.363 118 A HA 0.428 4.748 4.320 -0.000 0.000 0.270 118 A C 0.022 177.530 177.584 -0.127 0.000 1.121 118 A CA -0.188 51.839 52.037 -0.017 0.000 0.800 118 A CB 0.251 19.279 19.000 0.046 0.000 1.052 118 A HN 0.607 nan 8.150 nan 0.000 0.493 119 Q N 0.486 120.112 119.800 -0.290 0.000 2.416 119 Q HA 0.494 4.834 4.340 -0.000 0.000 0.281 119 Q C -0.911 174.845 176.000 -0.407 0.000 1.067 119 Q CA -0.802 54.795 55.803 -0.343 0.000 0.809 119 Q CB 2.847 31.361 28.738 -0.372 0.000 1.418 119 Q HN 0.769 nan 8.270 nan 0.000 0.411 120 R N 1.715 122.099 120.500 -0.193 0.000 2.387 120 R HA 0.605 4.945 4.340 -0.000 0.000 0.314 120 R C -1.775 174.520 176.300 -0.007 0.000 0.958 120 R CA -0.642 55.395 56.100 -0.104 0.000 0.846 120 R CB 0.996 31.269 30.300 -0.045 0.000 1.147 120 R HN 0.577 nan 8.270 nan 0.000 0.447 121 L N 2.521 123.805 121.223 0.101 0.000 2.381 121 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 121 L C -1.351 175.675 176.870 0.259 0.000 0.988 121 L CA -0.016 54.948 54.840 0.208 0.000 0.824 121 L CB 2.445 44.726 42.059 0.370 0.000 1.263 121 L HN 0.487 nan 8.230 nan 0.000 0.410 122 S N 5.338 121.157 115.700 0.198 0.000 2.442 122 S HA 0.762 5.232 4.470 -0.000 0.000 0.297 122 S C -0.746 173.997 174.600 0.239 0.000 1.131 122 S CA -0.350 57.955 58.200 0.174 0.000 1.092 122 S CB 0.346 63.589 63.200 0.072 0.000 0.998 122 S HN 0.535 nan 8.310 nan 0.000 0.478 123 F N 0.083 120.038 119.950 0.008 0.000 2.650 123 F HA 0.680 5.207 4.527 -0.000 0.000 0.320 123 F C -0.756 175.043 175.800 -0.002 0.000 1.091 123 F CA -1.681 56.314 58.000 -0.008 0.000 0.962 123 F CB 1.010 39.990 39.000 -0.033 0.000 1.363 123 F HN 0.242 nan 8.300 nan 0.000 0.482 124 M N 3.236 122.816 119.600 -0.033 0.000 2.251 124 M HA 0.386 4.866 4.480 -0.000 0.000 0.346 124 M C -0.690 175.469 176.300 -0.236 0.000 1.499 124 M CA -0.121 55.110 55.300 -0.114 0.000 1.128 124 M CB 0.470 33.078 32.600 0.012 0.000 1.809 124 M HN 0.754 nan 8.290 nan 0.000 0.464 125 c N 3.279 121.675 118.600 -0.339 0.000 3.090 125 c HA 0.435 5.005 4.570 -0.000 0.000 0.347 125 c C -1.392 172.613 174.090 -0.142 0.000 1.147 125 c CA -0.881 55.318 56.329 -0.215 0.000 1.305 125 c CB 2.033 44.286 42.510 -0.428 0.000 1.692 125 c HN 0.895 nan 8.230 nan 0.000 0.506 126 D N 5.250 125.604 120.400 -0.077 0.000 2.380 126 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 126 D C -1.104 175.153 176.300 -0.072 0.000 1.154 126 D CA -1.871 52.090 54.000 -0.064 0.000 0.859 126 D CB 1.485 42.258 40.800 -0.045 0.000 1.045 126 D HN 0.544 nan 8.370 nan 0.000 0.495 127 P HA 0.010 nan 4.420 nan 0.000 0.245 127 P C 0.049 177.295 177.300 -0.091 0.000 1.206 127 P CA -0.114 62.932 63.100 -0.089 0.000 0.781 127 P CB -0.019 31.656 31.700 -0.041 0.000 0.994 128 T N 1.188 115.705 114.554 -0.061 0.000 2.656 128 T HA 0.209 4.559 4.350 -0.000 0.000 0.258 128 T C 1.466 176.124 174.700 -0.069 0.000 1.020 128 T CA 1.864 63.934 62.100 -0.049 0.000 1.191 128 T CB -0.589 68.257 68.868 -0.038 0.000 1.004 128 T HN 0.445 nan 8.240 nan 0.000 0.498 129 G N 2.371 111.136 108.800 -0.058 0.000 2.211 129 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.201 129 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.201 129 G C 1.046 175.897 174.900 -0.082 0.000 0.997 129 G CA 0.110 45.170 45.100 -0.067 0.000 0.652 129 G HN 0.735 nan 8.290 nan 0.000 0.500 130 V N 2.168 122.025 119.914 -0.094 0.000 2.867 130 V HA -0.012 4.108 4.120 -0.000 0.000 0.260 130 V C 2.131 178.233 176.094 0.014 0.000 1.099 130 V CA 2.754 64.993 62.300 -0.101 0.000 1.122 130 V CB -0.279 31.488 31.823 -0.095 0.000 0.708 130 V HN 0.645 nan 8.190 nan 0.000 0.490 131 D N 0.024 120.437 120.400 0.021 0.000 2.340 131 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 131 D C 1.176 177.482 176.300 0.010 0.000 1.039 131 D CA 0.725 54.745 54.000 0.032 0.000 0.866 131 D CB -0.013 40.805 40.800 0.030 0.000 0.913 131 D HN 0.620 nan 8.370 nan 0.000 0.523 132 S N -0.139 115.556 115.700 -0.009 0.000 2.655 132 S HA 0.092 4.562 4.470 -0.000 0.000 0.265 132 S C 1.088 175.682 174.600 -0.010 0.000 1.240 132 S CA -0.601 57.591 58.200 -0.014 0.000 0.986 132 S CB 2.383 65.566 63.200 -0.028 0.000 0.985 132 S HN 0.064 nan 8.310 nan 0.000 0.562 133 E N 0.234 120.428 120.200 -0.010 0.000 2.152 133 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 133 E C 1.776 178.369 176.600 -0.013 0.000 0.983 133 E CA 1.169 57.565 56.400 -0.007 0.000 0.818 133 E CB -0.055 29.642 29.700 -0.006 0.000 0.758 133 E HN 0.893 nan 8.360 nan 0.000 0.467 134 E N -0.564 119.622 120.200 -0.023 0.000 2.472 134 E HA 0.142 4.492 4.350 -0.000 0.000 0.196 134 E C 0.959 177.528 176.600 -0.052 0.000 1.033 134 E CA 0.439 56.821 56.400 -0.030 0.000 0.886 134 E CB 0.502 30.186 29.700 -0.027 0.000 0.944 134 E HN 0.206 nan 8.360 nan 0.000 0.492 135 G N 0.514 109.272 108.800 -0.070 0.000 2.553 135 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 135 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 135 G C -0.592 174.187 174.900 -0.201 0.000 1.277 135 G CA -0.143 44.876 45.100 -0.134 0.000 0.910 135 G HN 0.593 nan 8.290 nan 0.000 0.576 136 V N -0.872 118.836 119.914 -0.343 0.000 3.087 136 V HA 0.762 4.881 4.120 -0.000 0.000 0.306 136 V C -0.150 175.775 176.094 -0.282 0.000 1.187 136 V CA 0.327 62.432 62.300 -0.325 0.000 0.999 136 V CB 2.287 33.883 31.823 -0.377 0.000 1.049 136 V HN 1.454 nan 8.190 nan 0.000 0.431 137 T N 4.224 118.703 114.554 -0.125 0.000 2.771 137 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 137 T C -0.603 174.128 174.700 0.051 0.000 0.982 137 T CA -0.118 61.974 62.100 -0.013 0.000 0.978 137 T CB 0.641 69.507 68.868 -0.002 0.000 0.930 137 T HN 0.803 nan 8.240 nan 0.000 0.447 138 c N 2.774 121.482 118.600 0.181 0.000 2.614 138 c HA 0.973 5.543 4.570 -0.000 0.000 0.320 138 c C 0.154 174.373 174.090 0.216 0.000 1.200 138 c CA -0.628 55.851 56.329 0.250 0.000 1.700 138 c CB 1.059 43.820 42.510 0.418 0.000 2.275 138 c HN 1.011 nan 8.230 nan 0.000 0.492 139 A N 1.198 124.147 122.820 0.215 0.000 2.455 139 A HA 0.802 5.121 4.320 -0.000 0.000 0.300 139 A C -1.267 176.340 177.584 0.039 0.000 1.040 139 A CA -0.415 51.670 52.037 0.079 0.000 0.697 139 A CB 1.464 20.491 19.000 0.045 0.000 1.265 139 A HN 1.293 nan 8.150 nan 0.000 0.407 140 V N 2.333 122.138 119.914 -0.181 0.000 2.709 140 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 140 V C -0.729 175.201 176.094 -0.274 0.000 1.062 140 V CA -0.775 61.351 62.300 -0.291 0.000 0.901 140 V CB 1.877 33.307 31.823 -0.654 0.000 1.003 140 V HN 0.911 nan 8.190 nan 0.000 0.425 141 K N 5.332 125.576 120.400 -0.260 0.000 2.144 141 K HA 0.617 4.937 4.320 -0.000 0.000 0.270 141 K C -1.417 174.848 176.600 -0.559 0.000 1.005 141 K CA 0.002 56.136 56.287 -0.255 0.000 0.932 141 K CB 1.283 33.674 32.500 -0.181 0.000 1.021 141 K HN 0.608 nan 8.250 nan 0.000 0.462 142 F N 0.155 119.850 119.950 -0.426 0.000 2.547 142 F HA 0.556 5.083 4.527 -0.000 0.000 0.316 142 F C 0.639 176.207 175.800 -0.387 0.000 1.121 142 F CA -0.707 57.050 58.000 -0.405 0.000 0.911 142 F CB 2.473 41.450 39.000 -0.039 0.000 1.179 142 F HN 0.639 nan 8.300 nan 0.000 0.443 143 G N 0.332 109.006 108.800 -0.210 0.000 2.749 143 G HA2 0.438 4.398 3.960 -0.000 0.000 0.300 143 G HA3 0.438 4.398 3.960 -0.000 0.000 0.300 143 G C -1.509 173.624 174.900 0.389 0.000 1.352 143 G CA -0.836 44.356 45.100 0.154 0.000 0.789 143 G HN 0.586 nan 8.290 nan 0.000 0.509 144 S N -0.856 115.086 115.700 0.404 0.000 2.576 144 S HA 0.145 4.615 4.470 -0.000 0.000 0.276 144 S C 0.795 175.707 174.600 0.521 0.000 1.339 144 S CA -0.250 58.212 58.200 0.436 0.000 1.039 144 S CB 0.451 63.902 63.200 0.418 0.000 0.902 144 S HN 0.569 nan 8.310 nan 0.000 0.516 145 W N 3.912 125.356 121.300 0.240 0.000 2.576 145 W HA 0.059 4.718 4.660 -0.000 0.000 0.275 145 W C 1.110 177.656 176.519 0.045 0.000 1.241 145 W CA 1.158 58.578 57.345 0.125 0.000 1.328 145 W CB 0.147 29.652 29.460 0.074 0.000 1.092 145 W HN 0.692 nan 8.180 nan 0.000 0.586 146 V N -3.122 116.863 119.914 0.118 0.000 3.432 146 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 146 V C -0.678 175.296 176.094 -0.200 0.000 1.464 146 V CA -0.221 62.008 62.300 -0.118 0.000 1.046 146 V CB -0.947 30.776 31.823 -0.167 0.000 0.887 146 V HN -0.045 nan 8.190 nan 0.000 0.441 147 Y N 2.476 122.847 120.300 0.119 0.000 2.341 147 Y HA 0.716 5.266 4.550 -0.000 0.000 0.337 147 Y C 1.115 177.021 175.900 0.010 0.000 1.014 147 Y CA -0.110 58.038 58.100 0.080 0.000 1.111 147 Y CB 1.708 40.237 38.460 0.116 0.000 1.194 147 Y HN 0.289 nan 8.280 nan 0.000 0.462 148 S N 0.729 116.441 115.700 0.021 0.000 2.641 148 S HA 0.306 4.776 4.470 -0.000 0.000 0.261 148 S C 1.426 175.894 174.600 -0.220 0.000 1.257 148 S CA -0.242 57.713 58.200 -0.409 0.000 0.983 148 S CB 0.907 63.681 63.200 -0.711 0.000 0.990 148 S HN 0.917 nan 8.310 nan 0.000 0.572 149 G N -0.715 107.847 108.800 -0.395 0.000 2.776 149 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 149 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 149 G C 0.553 175.428 174.900 -0.042 0.000 1.145 149 G CA -0.029 44.956 45.100 -0.192 0.000 0.791 149 G HN 0.569 nan 8.290 nan 0.000 0.530 150 F N 0.622 120.515 119.950 -0.096 0.000 2.456 150 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 150 F C 2.326 178.116 175.800 -0.016 0.000 1.104 150 F CA 0.454 58.427 58.000 -0.044 0.000 1.435 150 F CB 0.141 39.116 39.000 -0.043 0.000 1.078 150 F HN 0.192 nan 8.300 nan 0.000 0.546 151 E N -0.706 119.605 120.200 0.185 0.000 2.256 151 E HA 0.254 4.604 4.350 -0.000 0.000 0.198 151 E C 0.195 176.801 176.600 0.009 0.000 0.908 151 E CA 0.486 56.953 56.400 0.111 0.000 0.915 151 E CB 0.749 30.588 29.700 0.232 0.000 0.890 151 E HN 0.057 nan 8.360 nan 0.000 0.484 152 I N 1.539 122.130 120.570 0.035 0.000 2.447 152 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 152 I C -1.147 175.001 176.117 0.051 0.000 1.023 152 I CA -0.902 60.407 61.300 0.015 0.000 1.083 152 I CB 1.749 39.764 38.000 0.025 0.000 1.245 152 I HN -0.065 nan 8.210 nan 0.000 0.434 153 D N 7.526 127.956 120.400 0.050 0.000 2.280 153 D HA 0.422 5.062 4.640 -0.000 0.000 0.236 153 D C -0.670 175.668 176.300 0.063 0.000 1.082 153 D CA -0.126 53.906 54.000 0.053 0.000 0.834 153 D CB 1.171 42.003 40.800 0.053 0.000 1.100 153 D HN 0.316 nan 8.370 nan 0.000 0.486 154 L N 3.388 124.651 121.223 0.066 0.000 2.375 154 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 154 L C 0.492 177.396 176.870 0.057 0.000 1.107 154 L CA -0.457 54.425 54.840 0.069 0.000 0.806 154 L CB 1.106 43.213 42.059 0.080 0.000 1.146 154 L HN 0.335 nan 8.230 nan 0.000 0.447 155 K N 0.706 121.136 120.400 0.051 0.000 2.551 155 K HA 0.513 4.833 4.320 -0.000 0.000 0.269 155 K C -1.255 175.363 176.600 0.029 0.000 0.949 155 K CA -0.519 55.793 56.287 0.040 0.000 0.849 155 K CB 2.432 34.957 32.500 0.041 0.000 1.411 155 K HN 0.716 nan 8.250 nan 0.000 0.432 156 T N -1.508 113.060 114.554 0.024 0.000 2.924 156 T HA 0.337 4.687 4.350 -0.000 0.000 0.291 156 T C 0.130 174.837 174.700 0.012 0.000 1.045 156 T CA -0.747 61.362 62.100 0.014 0.000 1.015 156 T CB 1.456 70.338 68.868 0.024 0.000 1.103 156 T HN 0.455 nan 8.240 nan 0.000 0.496 157 D N 0.438 120.841 120.400 0.004 0.000 2.323 157 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 157 D C 0.678 176.982 176.300 0.008 0.000 0.973 157 D CA 0.957 54.960 54.000 0.004 0.000 0.874 157 D CB 0.613 41.412 40.800 -0.001 0.000 0.930 157 D HN 0.721 nan 8.370 nan 0.000 0.521 158 T N -0.098 114.462 114.554 0.011 0.000 2.893 158 T HA 0.087 4.437 4.350 -0.000 0.000 0.337 158 T C -0.811 173.899 174.700 0.017 0.000 1.587 158 T CA -0.686 61.422 62.100 0.012 0.000 1.066 158 T CB 1.691 70.565 68.868 0.011 0.000 1.414 158 T HN -0.172 nan 8.240 nan 0.000 0.488 159 D N 1.550 121.959 120.400 0.015 0.000 2.349 159 D HA 0.046 4.686 4.640 -0.000 0.000 0.215 159 D C 0.304 176.611 176.300 0.012 0.000 1.016 159 D CA 0.172 54.182 54.000 0.016 0.000 0.870 159 D CB 0.193 41.001 40.800 0.012 0.000 0.917 159 D HN 0.328 nan 8.370 nan 0.000 0.524 160 Q N 1.260 121.067 119.800 0.012 0.000 2.296 160 Q HA 0.208 4.548 4.340 -0.000 0.000 0.263 160 Q C -0.109 175.901 176.000 0.017 0.000 1.026 160 Q CA -0.338 55.470 55.803 0.009 0.000 0.912 160 Q CB 1.677 30.420 28.738 0.008 0.000 1.198 160 Q HN 0.051 nan 8.270 nan 0.000 0.407 161 V N 3.001 122.922 119.914 0.011 0.000 2.673 161 V HA -0.093 4.027 4.120 -0.000 0.000 0.303 161 V C 0.664 176.771 176.094 0.023 0.000 1.046 161 V CA -0.162 62.153 62.300 0.025 0.000 1.126 161 V CB 0.627 32.446 31.823 -0.007 0.000 0.934 161 V HN 0.628 nan 8.190 nan 0.000 0.487 162 D N 4.225 124.648 120.400 0.039 0.000 2.382 162 D HA 0.083 4.723 4.640 -0.000 0.000 0.259 162 D C 0.480 176.803 176.300 0.038 0.000 1.224 162 D CA 0.386 54.408 54.000 0.038 0.000 0.894 162 D CB 0.711 41.540 40.800 0.048 0.000 1.127 162 D HN 0.477 nan 8.370 nan 0.000 0.487 163 L N 2.768 124.011 121.223 0.034 0.000 2.808 163 L HA 0.025 4.365 4.340 -0.000 0.000 0.246 163 L C 2.022 178.942 176.870 0.084 0.000 1.153 163 L CA -0.048 54.821 54.840 0.049 0.000 0.956 163 L CB 0.109 42.164 42.059 -0.007 0.000 1.270 163 L HN 0.342 nan 8.230 nan 0.000 0.528 164 S N -2.076 113.664 115.700 0.066 0.000 2.507 164 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 164 S C 1.453 176.102 174.600 0.081 0.000 0.988 164 S CA 0.703 58.943 58.200 0.068 0.000 0.944 164 S CB -0.043 63.190 63.200 0.054 0.000 0.762 164 S HN 0.261 nan 8.310 nan 0.000 0.526 165 S N 0.058 115.808 115.700 0.084 0.000 2.650 165 S HA 0.327 4.797 4.470 -0.000 0.000 0.240 165 S C -0.310 174.339 174.600 0.081 0.000 1.007 165 S CA -0.727 57.513 58.200 0.067 0.000 0.984 165 S CB -0.182 63.029 63.200 0.017 0.000 0.910 165 S HN 0.622 nan 8.310 nan 0.000 0.509 166 Y N 2.676 122.984 120.300 0.013 0.000 2.526 166 Y HA 0.116 4.666 4.550 -0.000 0.000 0.330 166 Y C 0.113 176.071 175.900 0.097 0.000 1.156 166 Y CA -0.774 57.347 58.100 0.036 0.000 1.419 166 Y CB 0.118 38.592 38.460 0.023 0.000 1.250 166 Y HN 0.298 nan 8.280 nan 0.000 0.540 167 Y N 6.611 126.546 120.300 -0.608 0.000 2.802 167 Y HA 0.146 4.696 4.550 -0.000 0.000 0.351 167 Y C 1.080 176.871 175.900 -0.180 0.000 1.237 167 Y CA -0.409 57.478 58.100 -0.356 0.000 1.599 167 Y CB 0.127 38.361 38.460 -0.378 0.000 1.214 167 Y HN 0.799 nan 8.280 nan 0.000 0.520 168 A N 3.637 126.313 122.820 -0.239 0.000 2.032 168 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 168 A C 1.881 179.205 177.584 -0.433 0.000 1.165 168 A CA 2.001 53.908 52.037 -0.216 0.000 0.645 168 A CB -0.421 18.517 19.000 -0.103 0.000 0.807 168 A HN 0.644 nan 8.150 nan 0.000 0.453 169 S N -0.369 114.702 115.700 -1.047 0.000 2.574 169 S HA 0.237 4.707 4.470 -0.000 0.000 0.242 169 S C 0.562 174.696 174.600 -0.778 0.000 0.982 169 S CA 0.155 57.860 58.200 -0.826 0.000 0.977 169 S CB -0.118 62.714 63.200 -0.612 0.000 0.814 169 S HN 0.569 nan 8.310 nan 0.000 0.464 170 S N 1.723 117.033 115.700 -0.649 0.000 2.569 170 S HA 0.085 4.555 4.470 -0.000 0.000 0.274 170 S C 1.378 175.941 174.600 -0.062 0.000 1.353 170 S CA -0.161 57.984 58.200 -0.092 0.000 1.023 170 S CB 0.434 63.649 63.200 0.025 0.000 0.876 170 S HN 0.204 nan 8.310 nan 0.000 0.540 171 K N 1.745 122.104 120.400 -0.069 0.000 2.362 171 K HA -0.015 4.304 4.320 -0.000 0.000 0.200 171 K C -0.504 175.757 176.600 -0.565 0.000 1.046 171 K CA 0.989 57.064 56.287 -0.353 0.000 0.952 171 K CB -0.232 31.965 32.500 -0.505 0.000 0.753 171 K HN 0.654 nan 8.250 nan 0.000 0.466 172 Y N 1.520 121.917 120.300 0.162 0.000 2.331 172 Y HA 0.170 4.720 4.550 -0.000 0.000 0.334 172 Y C 0.019 176.070 175.900 0.252 0.000 0.960 172 Y CA -1.506 56.729 58.100 0.226 0.000 1.130 172 Y CB 1.159 39.776 38.460 0.262 0.000 1.164 172 Y HN -0.005 nan 8.280 nan 0.000 0.458 173 E N 2.789 123.165 120.200 0.293 0.000 2.266 173 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 173 E C -0.861 175.801 176.600 0.102 0.000 1.018 173 E CA -0.771 55.732 56.400 0.171 0.000 0.840 173 E CB 1.394 31.152 29.700 0.096 0.000 1.082 173 E HN 0.344 nan 8.360 nan 0.000 0.395 174 I N 4.061 124.553 120.570 -0.129 0.000 2.352 174 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 174 I C 0.968 177.049 176.117 -0.059 0.000 1.036 174 I CA -0.226 60.981 61.300 -0.154 0.000 1.336 174 I CB 0.703 38.435 38.000 -0.447 0.000 1.407 174 I HN 0.799 nan 8.210 nan 0.000 0.497 175 L N 4.566 125.797 121.223 0.012 0.000 2.168 175 L HA 0.048 4.388 4.340 -0.000 0.000 0.203 175 L C 0.718 177.582 176.870 -0.011 0.000 1.078 175 L CA 0.637 55.479 54.840 0.004 0.000 0.780 175 L CB -0.182 41.887 42.059 0.016 0.000 0.939 175 L HN 0.788 nan 8.230 nan 0.000 0.451 176 S N -1.173 114.524 115.700 -0.005 0.000 2.552 176 S HA 0.778 5.248 4.470 -0.000 0.000 0.272 176 S C -1.063 173.527 174.600 -0.017 0.000 1.150 176 S CA -0.453 57.738 58.200 -0.015 0.000 0.849 176 S CB 2.310 65.506 63.200 -0.006 0.000 1.113 176 S HN 0.098 nan 8.310 nan 0.000 0.458 177 A N 1.692 124.494 122.820 -0.031 0.000 2.414 177 A HA 0.853 5.173 4.320 -0.000 0.000 0.286 177 A C -0.172 177.391 177.584 -0.036 0.000 1.073 177 A CA -0.291 51.720 52.037 -0.042 0.000 0.727 177 A CB 1.119 20.078 19.000 -0.069 0.000 1.215 177 A HN 1.759 nan 8.150 nan 0.000 0.430 178 T N -0.100 114.432 114.554 -0.037 0.000 2.924 178 T HA 0.766 5.115 4.350 -0.000 0.000 0.291 178 T C -0.764 173.911 174.700 -0.040 0.000 1.045 178 T CA -0.674 61.411 62.100 -0.026 0.000 1.015 178 T CB 1.651 70.511 68.868 -0.013 0.000 1.103 178 T HN 0.903 nan 8.240 nan 0.000 0.496 179 Q N 0.752 120.545 119.800 -0.011 0.000 2.290 179 Q HA 0.597 4.937 4.340 -0.000 0.000 0.269 179 Q C -1.520 174.493 176.000 0.022 0.000 1.016 179 Q CA -0.925 54.881 55.803 0.005 0.000 0.754 179 Q CB 1.685 30.473 28.738 0.084 0.000 1.247 179 Q HN 0.670 nan 8.270 nan 0.000 0.451 180 T N 1.614 116.179 114.554 0.018 0.000 2.841 180 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 180 T C -0.566 174.153 174.700 0.032 0.000 0.991 180 T CA -0.778 61.336 62.100 0.022 0.000 0.966 180 T CB 1.704 70.580 68.868 0.014 0.000 0.962 180 T HN 0.570 nan 8.240 nan 0.000 0.438 181 R N 2.523 123.044 120.500 0.035 0.000 2.442 181 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 181 R C -0.584 175.739 176.300 0.038 0.000 1.069 181 R CA 0.107 56.231 56.100 0.041 0.000 1.022 181 R CB 0.412 30.735 30.300 0.039 0.000 0.976 181 R HN 0.650 nan 8.270 nan 0.000 0.443 182 Q N 2.779 122.606 119.800 0.044 0.000 2.347 182 Q HA 0.371 4.711 4.340 -0.000 0.000 0.271 182 Q C -1.381 174.646 176.000 0.044 0.000 1.064 182 Q CA -1.021 54.807 55.803 0.041 0.000 0.800 182 Q CB 3.077 31.840 28.738 0.041 0.000 1.304 182 Q HN 0.356 nan 8.270 nan 0.000 0.438 183 V N 3.249 123.182 119.914 0.031 0.000 2.357 183 V HA 0.286 4.406 4.120 -0.000 0.000 0.284 183 V C -0.046 176.045 176.094 -0.006 0.000 1.018 183 V CA -0.601 61.705 62.300 0.009 0.000 0.841 183 V CB 1.139 32.971 31.823 0.015 0.000 0.991 183 V HN 0.703 nan 8.190 nan 0.000 0.437 184 Q N 4.295 124.066 119.800 -0.048 0.000 2.306 184 Q HA 0.607 4.947 4.340 -0.000 0.000 0.269 184 Q C -1.325 174.519 176.000 -0.261 0.000 1.053 184 Q CA -0.880 54.850 55.803 -0.122 0.000 0.879 184 Q CB 2.603 31.224 28.738 -0.195 0.000 1.344 184 Q HN 0.717 nan 8.270 nan 0.000 0.464 185 H N -0.362 118.582 119.070 -0.211 0.000 2.731 185 H HA 0.450 5.006 4.556 -0.000 0.000 0.368 185 H C -1.189 173.902 175.328 -0.395 0.000 1.168 185 H CA -0.531 55.440 56.048 -0.129 0.000 1.181 185 H CB 1.621 31.357 29.762 -0.044 0.000 1.743 185 H HN 0.590 nan 8.280 nan 0.000 0.547 186 Y N 0.108 120.474 120.300 0.111 0.000 2.409 186 Y HA 0.131 4.680 4.550 -0.000 0.000 0.343 186 Y C 0.554 176.483 175.900 0.048 0.000 0.973 186 Y CA -0.888 57.221 58.100 0.014 0.000 1.064 186 Y CB 1.697 40.093 38.460 -0.107 0.000 1.207 186 Y HN 0.496 nan 8.280 nan 0.000 0.452 187 S N 0.995 116.786 115.700 0.153 0.000 2.549 187 S HA 0.329 4.799 4.470 -0.000 0.000 0.279 187 S C 0.812 175.474 174.600 0.103 0.000 1.321 187 S CA -0.093 58.167 58.200 0.100 0.000 1.054 187 S CB 0.545 63.780 63.200 0.058 0.000 0.899 187 S HN 1.607 nan 8.310 nan 0.000 0.497 188 C N 0.229 119.579 119.300 0.083 0.000 6.068 188 C HA -0.120 4.340 4.460 -0.000 0.000 0.224 188 C C 0.067 175.113 174.990 0.093 0.000 1.356 188 C CA -0.509 58.551 59.018 0.069 0.000 1.183 188 C CB -2.510 25.256 27.740 0.043 0.000 2.389 188 C HN 1.098 nan 8.230 nan 0.000 0.647 189 C N 1.636 121.020 119.300 0.141 0.000 2.642 189 C HA 0.643 5.103 4.460 -0.000 0.000 0.344 189 C C -0.552 174.567 174.990 0.214 0.000 1.110 189 C CA 0.035 59.157 59.018 0.173 0.000 1.298 189 C CB 1.818 29.677 27.740 0.199 0.000 1.827 189 C HN 0.529 nan 8.230 nan 0.000 0.467 190 P HA -0.088 nan 4.420 nan 0.000 0.221 190 P C 0.350 177.774 177.300 0.206 0.000 1.150 190 P CA 1.329 64.562 63.100 0.223 0.000 0.800 190 P CB 0.127 31.971 31.700 0.241 0.000 0.787 191 E N 2.405 122.636 120.200 0.052 0.000 2.360 191 E HA 0.174 4.524 4.350 -0.000 0.000 0.269 191 E C -2.408 173.880 176.600 -0.521 0.000 1.022 191 E CA -2.405 53.691 56.400 -0.506 0.000 0.887 191 E CB -0.057 29.322 29.700 -0.536 0.000 0.990 191 E HN 0.215 nan 8.360 nan 0.000 0.426 192 P HA 0.200 nan 4.420 nan 0.000 0.276 192 P C -1.255 175.671 177.300 -0.624 0.000 1.244 192 P CA -0.379 62.244 63.100 -0.795 0.000 0.801 192 P CB 0.345 31.714 31.700 -0.552 0.000 1.006 193 Y N 0.910 121.033 120.300 -0.295 0.000 2.350 193 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 193 Y C 0.467 176.351 175.900 -0.026 0.000 0.961 193 Y CA -0.924 57.133 58.100 -0.072 0.000 1.100 193 Y CB 1.587 40.114 38.460 0.112 0.000 1.179 193 Y HN 0.101 nan 8.280 nan 0.000 0.454 194 I N 3.911 124.562 120.570 0.134 0.000 2.525 194 I HA 0.422 4.592 4.170 -0.000 0.000 0.301 194 I C -0.502 175.719 176.117 0.173 0.000 0.992 194 I CA -0.701 60.666 61.300 0.111 0.000 1.162 194 I CB 1.498 39.538 38.000 0.066 0.000 1.332 194 I HN 0.679 nan 8.210 nan 0.000 0.458 195 D N 3.611 124.085 120.400 0.124 0.000 2.643 195 D HA 0.458 5.098 4.640 -0.000 0.000 0.283 195 D C -1.340 174.999 176.300 0.066 0.000 1.242 195 D CA -0.519 53.532 54.000 0.086 0.000 0.863 195 D CB 1.991 42.816 40.800 0.042 0.000 1.382 195 D HN 0.112 nan 8.370 nan 0.000 0.444 196 V N 1.035 120.990 119.914 0.069 0.000 2.409 196 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 196 V C -0.438 175.703 176.094 0.078 0.000 1.020 196 V CA -0.804 61.550 62.300 0.089 0.000 0.848 196 V CB 1.035 32.942 31.823 0.139 0.000 0.990 196 V HN 0.603 nan 8.190 nan 0.000 0.430 197 N N 4.198 122.918 118.700 0.033 0.000 2.500 197 N HA 0.276 5.015 4.740 -0.000 0.000 0.236 197 N C -0.743 174.739 175.510 -0.046 0.000 1.022 197 N CA -0.431 52.618 53.050 -0.003 0.000 0.935 197 N CB 0.994 39.482 38.487 0.001 0.000 1.147 197 N HN 0.595 nan 8.380 nan 0.000 0.512 198 L N 5.106 126.262 121.223 -0.112 0.000 2.385 198 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 198 L C -1.024 175.755 176.870 -0.152 0.000 1.106 198 L CA -0.024 54.673 54.840 -0.238 0.000 0.856 198 L CB 0.315 42.083 42.059 -0.485 0.000 1.186 198 L HN 0.245 nan 8.230 nan 0.000 0.453 199 V N 6.152 126.010 119.914 -0.094 0.000 2.417 199 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 199 V C -0.322 175.764 176.094 -0.014 0.000 1.024 199 V CA -0.642 61.640 62.300 -0.030 0.000 0.861 199 V CB 1.784 33.602 31.823 -0.009 0.000 0.985 199 V HN 0.470 nan 8.190 nan 0.000 0.436 200 V N 4.813 124.758 119.914 0.052 0.000 2.531 200 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 200 V C -0.266 175.960 176.094 0.219 0.000 1.034 200 V CA -0.901 61.458 62.300 0.098 0.000 0.865 200 V CB 2.039 33.906 31.823 0.074 0.000 0.995 200 V HN 0.843 nan 8.190 nan 0.000 0.424 201 K N 5.187 125.688 120.400 0.168 0.000 2.274 201 K HA 0.762 5.082 4.320 -0.000 0.000 0.262 201 K C -1.370 175.358 176.600 0.213 0.000 0.961 201 K CA -0.422 55.942 56.287 0.129 0.000 0.833 201 K CB 1.332 33.852 32.500 0.034 0.000 1.102 201 K HN 0.627 nan 8.250 nan 0.000 0.436 202 F N 1.100 121.044 119.950 -0.009 0.000 2.686 202 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 202 F C -1.344 174.487 175.800 0.051 0.000 1.128 202 F CA -1.229 56.779 58.000 0.013 0.000 0.946 202 F CB 1.117 40.128 39.000 0.018 0.000 1.336 202 F HN 0.516 nan 8.300 nan 0.000 0.457 203 R N 0.237 120.875 120.500 0.230 0.000 2.734 203 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 203 R C -1.527 174.984 176.300 0.352 0.000 1.021 203 R CA -1.026 55.169 56.100 0.158 0.000 0.893 203 R CB 1.811 32.144 30.300 0.055 0.000 1.244 203 R HN 0.810 nan 8.270 nan 0.000 0.464 204 E N 1.403 121.771 120.200 0.280 0.000 2.422 204 E HA 0.140 4.490 4.350 -0.000 0.000 0.260 204 E C -0.434 176.188 176.600 0.038 0.000 1.108 204 E CA 0.217 56.700 56.400 0.140 0.000 0.943 204 E CB 0.545 30.290 29.700 0.075 0.000 0.961 204 E HN 0.468 nan 8.360 nan 0.000 0.443 205 R N 0.000 120.462 120.500 -0.064 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 205 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535