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 2br7_1_B 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 0.000 175.981 176.000 -0.031 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 A N 1.370 124.176 122.820 -0.024 0.000 1.940 2 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 2 A C 1.672 179.238 177.584 -0.031 0.000 1.176 2 A CA 2.217 54.238 52.037 -0.026 0.000 0.631 2 A CB -0.501 18.488 19.000 -0.019 0.000 0.814 2 A HN 0.323 nan 8.150 nan 0.000 0.446 3 N N -0.781 117.905 118.700 -0.023 0.000 2.290 3 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 3 N C 1.573 177.051 175.510 -0.054 0.000 1.016 3 N CA 1.115 54.165 53.050 -0.000 0.000 0.871 3 N CB -0.333 38.174 38.487 0.033 0.000 0.987 3 N HN 0.392 nan 8.380 nan 0.000 0.431 4 L N 0.727 121.877 121.223 -0.121 0.000 2.056 4 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 4 L C 2.153 178.842 176.870 -0.302 0.000 1.078 4 L CA 1.423 56.100 54.840 -0.272 0.000 0.749 4 L CB -0.740 41.194 42.059 -0.208 0.000 0.901 4 L HN 0.128 nan 8.230 nan 0.000 0.433 5 M N -0.701 118.795 119.600 -0.173 0.000 2.089 5 M HA -0.301 4.179 4.480 -0.000 0.000 0.257 5 M C 2.552 178.762 176.300 -0.150 0.000 1.071 5 M CA 2.183 57.399 55.300 -0.140 0.000 1.096 5 M CB -0.235 32.317 32.600 -0.079 0.000 1.330 5 M HN 0.272 nan 8.290 nan 0.000 0.403 6 R N -0.198 120.239 120.500 -0.106 0.000 2.081 6 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 6 R C 2.091 178.315 176.300 -0.127 0.000 1.131 6 R CA 1.586 57.651 56.100 -0.059 0.000 0.960 6 R CB -0.456 29.860 30.300 0.027 0.000 0.856 6 R HN 0.362 nan 8.270 nan 0.000 0.436 7 L N 1.686 122.728 121.223 -0.301 0.000 1.989 7 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 7 L C 1.918 178.298 176.870 -0.817 0.000 1.071 7 L CA 1.936 56.300 54.840 -0.793 0.000 0.749 7 L CB -0.437 40.871 42.059 -1.251 0.000 0.890 7 L HN 0.070 nan 8.230 nan 0.000 0.431 8 K N -0.856 119.066 120.400 -0.797 0.000 2.103 8 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 8 K C 2.247 178.549 176.600 -0.497 0.000 1.048 8 K CA 1.695 57.522 56.287 -0.768 0.000 0.930 8 K CB -0.319 31.947 32.500 -0.390 0.000 0.716 8 K HN 0.585 nan 8.250 nan 0.000 0.444 9 S N 0.795 116.327 115.700 -0.279 0.000 2.436 9 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 9 S C 1.331 175.843 174.600 -0.147 0.000 1.014 9 S CA 1.093 59.212 58.200 -0.134 0.000 0.950 9 S CB 0.007 63.167 63.200 -0.068 0.000 0.784 9 S HN 0.140 nan 8.310 nan 0.000 0.504 10 D N 1.507 121.780 120.400 -0.212 0.000 2.149 10 D HA 0.098 4.738 4.640 -0.000 0.000 0.201 10 D C 1.908 178.093 176.300 -0.192 0.000 0.972 10 D CA 0.780 54.695 54.000 -0.141 0.000 0.835 10 D CB -0.281 40.485 40.800 -0.056 0.000 0.966 10 D HN 0.378 nan 8.370 nan 0.000 0.476 11 L N -0.559 120.405 121.223 -0.431 0.000 2.095 11 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 11 L C 1.452 178.209 176.870 -0.188 0.000 1.080 11 L CA 0.822 55.400 54.840 -0.437 0.000 0.759 11 L CB -0.065 41.478 42.059 -0.859 0.000 0.914 11 L HN -0.017 nan 8.230 nan 0.000 0.439 12 F N -1.419 118.530 119.950 -0.002 0.000 2.695 12 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 12 F C 1.529 177.343 175.800 0.023 0.000 1.091 12 F CA -0.184 57.832 58.000 0.027 0.000 1.300 12 F CB -0.696 38.315 39.000 0.018 0.000 1.071 12 F HN 0.087 nan 8.300 nan 0.000 0.578 13 N N -0.395 118.378 118.700 0.122 0.000 2.677 13 N HA 0.062 4.802 4.740 -0.000 0.000 0.242 13 N C 1.834 177.379 175.510 0.060 0.000 1.044 13 N CA -0.247 52.855 53.050 0.086 0.000 0.934 13 N CB 0.259 38.779 38.487 0.055 0.000 1.595 13 N HN -0.087 nan 8.380 nan 0.000 0.459 14 R N 1.493 122.014 120.500 0.035 0.000 2.113 14 R HA -0.009 4.330 4.340 -0.000 0.000 0.244 14 R C -0.114 176.217 176.300 0.051 0.000 1.142 14 R CA 1.239 57.359 56.100 0.034 0.000 0.953 14 R CB -0.118 30.196 30.300 0.023 0.000 0.860 14 R HN 0.155 nan 8.270 nan 0.000 0.438 15 S N 1.128 116.869 115.700 0.068 0.000 2.616 15 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 15 S C -2.337 172.325 174.600 0.104 0.000 1.234 15 S CA -1.369 56.883 58.200 0.088 0.000 1.028 15 S CB 1.722 64.986 63.200 0.106 0.000 0.988 15 S HN 0.180 nan 8.310 nan 0.000 0.522 16 P HA 0.259 nan 4.420 nan 0.000 0.277 16 P C -0.268 177.110 177.300 0.130 0.000 1.240 16 P CA -0.831 62.327 63.100 0.097 0.000 0.798 16 P CB 0.276 32.019 31.700 0.071 0.000 0.979 17 M N 2.714 122.392 119.600 0.131 0.000 2.188 17 M HA -0.122 4.358 4.480 -0.000 0.000 0.373 17 M C -0.632 175.778 176.300 0.183 0.000 1.192 17 M CA 0.285 55.683 55.300 0.163 0.000 0.854 17 M CB -0.672 32.003 32.600 0.125 0.000 1.821 17 M HN 0.313 nan 8.290 nan 0.000 0.488 18 Y N 8.835 129.206 120.300 0.120 0.000 2.544 18 Y HA 0.289 4.839 4.550 -0.000 0.000 0.330 18 Y C -1.616 174.307 175.900 0.039 0.000 1.136 18 Y CA -1.638 56.502 58.100 0.066 0.000 1.417 18 Y CB 0.380 38.886 38.460 0.076 0.000 1.229 18 Y HN 0.631 nan 8.280 nan 0.000 0.532 19 P HA 0.238 nan 4.420 nan 0.000 0.257 19 P C 0.140 177.045 177.300 -0.658 0.000 1.325 19 P CA 0.849 63.685 63.100 -0.441 0.000 0.850 19 P CB -0.083 31.449 31.700 -0.280 0.000 1.324 20 G N 1.781 109.677 108.800 -1.507 0.000 2.781 20 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.683 20 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.683 20 G C -2.982 171.331 174.900 -0.979 0.000 1.390 20 G CA -0.796 43.453 45.100 -1.419 0.000 0.850 20 G HN 0.131 nan 8.290 nan 0.000 0.557 21 P HA 0.371 nan 4.420 nan 0.000 0.270 21 P C 0.513 177.642 177.300 -0.286 0.000 1.223 21 P CA 0.778 63.598 63.100 -0.466 0.000 0.785 21 P CB 0.943 32.324 31.700 -0.531 0.000 0.923 22 T N -1.894 112.575 114.554 -0.143 0.000 2.676 22 T HA 0.391 4.741 4.350 -0.000 0.000 0.269 22 T C 1.077 175.772 174.700 -0.008 0.000 0.952 22 T CA -0.593 61.480 62.100 -0.044 0.000 1.040 22 T CB 0.911 69.758 68.868 -0.034 0.000 1.352 22 T HN 0.053 nan 8.240 nan 0.000 0.554 23 K N 0.506 120.917 120.400 0.018 0.000 2.062 23 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 23 K C 1.729 178.331 176.600 0.003 0.000 1.051 23 K CA 1.494 57.795 56.287 0.023 0.000 0.941 23 K CB -0.441 32.059 32.500 -0.000 0.000 0.719 23 K HN 0.538 nan 8.250 nan 0.000 0.440 24 D N -0.093 120.302 120.400 -0.008 0.000 2.224 24 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 24 D C -0.047 176.250 176.300 -0.004 0.000 0.965 24 D CA 0.958 54.953 54.000 -0.009 0.000 0.852 24 D CB 0.033 40.827 40.800 -0.010 0.000 0.947 24 D HN 0.191 nan 8.370 nan 0.000 0.494 25 D N 0.562 120.954 120.400 -0.012 0.000 2.517 25 D HA 0.219 4.859 4.640 -0.000 0.000 0.301 25 D C -2.679 173.600 176.300 -0.034 0.000 1.202 25 D CA -2.225 51.767 54.000 -0.014 0.000 0.910 25 D CB 1.187 41.982 40.800 -0.009 0.000 1.021 25 D HN -0.105 nan 8.370 nan 0.000 0.499 26 P HA 0.388 nan 4.420 nan 0.000 0.276 26 P C -1.133 176.146 177.300 -0.035 0.000 1.261 26 P CA -0.816 62.273 63.100 -0.019 0.000 0.800 26 P CB 1.107 32.826 31.700 0.032 0.000 1.066 27 L N 0.193 121.388 121.223 -0.046 0.000 2.409 27 L HA 0.549 4.888 4.340 -0.000 0.000 0.262 27 L C -0.683 176.201 176.870 0.024 0.000 0.992 27 L CA -0.060 54.768 54.840 -0.019 0.000 0.817 27 L CB 2.155 44.167 42.059 -0.078 0.000 1.350 27 L HN 0.235 nan 8.230 nan 0.000 0.411 28 T N 2.465 117.059 114.554 0.067 0.000 2.809 28 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 28 T C -0.727 174.058 174.700 0.141 0.000 1.015 28 T CA -0.322 61.826 62.100 0.079 0.000 0.954 28 T CB 1.113 70.017 68.868 0.059 0.000 0.950 28 T HN 0.254 nan 8.240 nan 0.000 0.450 29 V N 3.822 123.820 119.914 0.141 0.000 2.481 29 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 29 V C 0.575 176.749 176.094 0.132 0.000 1.042 29 V CA -0.552 61.866 62.300 0.197 0.000 0.928 29 V CB 1.721 33.639 31.823 0.159 0.000 0.986 29 V HN 0.869 nan 8.190 nan 0.000 0.462 30 T N 6.442 121.076 114.554 0.134 0.000 2.743 30 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 30 T C -0.547 174.161 174.700 0.014 0.000 0.972 30 T CA -0.282 61.854 62.100 0.060 0.000 0.967 30 T CB 0.694 69.587 68.868 0.042 0.000 0.926 30 T HN 0.182 nan 8.240 nan 0.000 0.459 31 L N 3.300 124.499 121.223 -0.040 0.000 2.325 31 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 31 L C 0.565 177.288 176.870 -0.245 0.000 1.023 31 L CA -0.063 54.670 54.840 -0.179 0.000 0.811 31 L CB 1.477 43.428 42.059 -0.180 0.000 1.249 31 L HN 0.805 nan 8.230 nan 0.000 0.431 32 G N 1.964 110.510 108.800 -0.423 0.000 2.660 32 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 32 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 32 G C -1.859 172.636 174.900 -0.674 0.000 1.369 32 G CA -0.316 44.571 45.100 -0.355 0.000 0.912 32 G HN 0.186 nan 8.290 nan 0.000 0.479 33 F N 0.099 119.978 119.950 -0.119 0.000 2.520 33 F HA 0.562 5.089 4.527 -0.000 0.000 0.322 33 F C 0.404 176.111 175.800 -0.156 0.000 1.103 33 F CA -0.673 57.230 58.000 -0.162 0.000 0.926 33 F CB 3.040 41.871 39.000 -0.281 0.000 1.154 33 F HN 0.234 nan 8.300 nan 0.000 0.453 34 T N 4.461 118.959 114.554 -0.093 0.000 2.772 34 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 34 T C -1.068 173.502 174.700 -0.217 0.000 0.994 34 T CA -0.384 61.536 62.100 -0.300 0.000 0.951 34 T CB 0.897 69.246 68.868 -0.864 0.000 0.933 34 T HN 0.391 nan 8.240 nan 0.000 0.447 35 L N 3.901 125.103 121.223 -0.035 0.000 2.280 35 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 35 L C 0.881 177.871 176.870 0.201 0.000 1.023 35 L CA 0.185 55.084 54.840 0.098 0.000 0.819 35 L CB 1.213 43.326 42.059 0.090 0.000 1.212 35 L HN 0.655 nan 8.230 nan 0.000 0.420 36 Q N 1.792 121.665 119.800 0.122 0.000 2.396 36 Q HA 0.188 4.528 4.340 -0.000 0.000 0.220 36 Q C -0.672 175.213 176.000 -0.192 0.000 0.900 36 Q CA 0.307 56.118 55.803 0.012 0.000 0.925 36 Q CB 0.737 29.454 28.738 -0.035 0.000 1.065 36 Q HN 0.798 nan 8.270 nan 0.000 0.535 37 D N -1.056 119.306 120.400 -0.064 0.000 2.734 37 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 37 D C -1.547 174.836 176.300 0.138 0.000 1.222 37 D CA -0.387 53.524 54.000 -0.149 0.000 0.761 37 D CB 1.296 41.989 40.800 -0.177 0.000 1.569 37 D HN 0.017 nan 8.370 nan 0.000 0.477 38 I N 4.062 124.776 120.570 0.240 0.000 2.287 38 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 38 I C 1.504 177.707 176.117 0.145 0.000 1.069 38 I CA -0.536 60.825 61.300 0.102 0.000 1.237 38 I CB 1.413 39.373 38.000 -0.066 0.000 1.418 38 I HN 0.294 nan 8.210 nan 0.000 0.481 39 V N 5.407 125.369 119.914 0.080 0.000 2.358 39 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 39 V C 0.919 177.109 176.094 0.161 0.000 1.047 39 V CA 1.603 63.959 62.300 0.093 0.000 1.035 39 V CB -0.394 31.448 31.823 0.032 0.000 0.658 39 V HN 0.673 nan 8.190 nan 0.000 0.452 40 K N -1.104 119.345 120.400 0.082 0.000 2.542 40 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 40 K C -2.015 174.544 176.600 -0.069 0.000 0.932 40 K CA -0.428 55.910 56.287 0.084 0.000 0.820 40 K CB 2.780 35.308 32.500 0.047 0.000 1.345 40 K HN -0.100 nan 8.250 nan 0.000 0.432 41 V N 2.687 122.584 119.914 -0.028 0.000 2.531 41 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 41 V C -1.292 174.803 176.094 0.001 0.000 1.034 41 V CA -0.660 61.581 62.300 -0.099 0.000 0.865 41 V CB 1.791 33.505 31.823 -0.181 0.000 0.995 41 V HN 0.755 nan 8.190 nan 0.000 0.424 42 D N 2.734 123.115 120.400 -0.031 0.000 2.471 42 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 42 D C 0.711 177.000 176.300 -0.020 0.000 1.116 42 D CA -0.190 53.804 54.000 -0.011 0.000 0.853 42 D CB 2.227 43.016 40.800 -0.019 0.000 1.123 42 D HN 0.511 nan 8.370 nan 0.000 0.540 43 S N 1.271 116.970 115.700 -0.002 0.000 2.556 43 S HA -0.006 4.464 4.470 -0.000 0.000 0.216 43 S C 1.488 176.084 174.600 -0.007 0.000 0.970 43 S CA 0.180 58.376 58.200 -0.007 0.000 0.912 43 S CB 0.048 63.251 63.200 0.005 0.000 0.790 43 S HN 0.329 nan 8.310 nan 0.000 0.504 44 S N 2.600 118.298 115.700 -0.005 0.000 2.336 44 S HA 0.000 4.470 4.470 -0.000 0.000 0.216 44 S C 1.364 175.958 174.600 -0.010 0.000 1.032 44 S CA 0.839 59.037 58.200 -0.005 0.000 0.973 44 S CB -1.334 61.865 63.200 -0.001 0.000 0.888 44 S HN 0.749 nan 8.310 nan 0.000 0.455 45 T N 0.680 115.225 114.554 -0.015 0.000 2.824 45 T HA 0.385 4.735 4.350 -0.000 0.000 0.277 45 T C -0.362 174.319 174.700 -0.033 0.000 0.975 45 T CA -0.834 61.254 62.100 -0.021 0.000 0.966 45 T CB 0.280 69.135 68.868 -0.023 0.000 1.054 45 T HN 0.279 nan 8.240 nan 0.000 0.533 46 N N 1.111 119.786 118.700 -0.042 0.000 3.194 46 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 46 N C -1.119 174.327 175.510 -0.106 0.000 1.308 46 N CA -0.398 52.615 53.050 -0.062 0.000 1.042 46 N CB 0.448 38.905 38.487 -0.050 0.000 1.310 46 N HN 0.598 nan 8.380 nan 0.000 0.502 47 E N 0.636 120.765 120.200 -0.118 0.000 2.199 47 E HA 0.390 4.740 4.350 -0.000 0.000 0.265 47 E C -0.847 175.612 176.600 -0.236 0.000 0.882 47 E CA -0.781 55.510 56.400 -0.182 0.000 0.759 47 E CB 2.650 32.285 29.700 -0.108 0.000 1.148 47 E HN -0.018 nan 8.360 nan 0.000 0.412 48 V N 2.563 122.214 119.914 -0.439 0.000 2.630 48 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 48 V C -0.767 175.161 176.094 -0.276 0.000 1.046 48 V CA -0.771 61.286 62.300 -0.405 0.000 0.934 48 V CB 1.952 33.474 31.823 -0.501 0.000 1.003 48 V HN 0.649 nan 8.190 nan 0.000 0.451 49 D N 4.048 124.380 120.400 -0.113 0.000 2.303 49 D HA 0.595 5.235 4.640 -0.000 0.000 0.236 49 D C -0.598 175.749 176.300 0.078 0.000 1.068 49 D CA -0.046 53.971 54.000 0.029 0.000 0.830 49 D CB 1.416 42.227 40.800 0.018 0.000 1.109 49 D HN 0.282 nan 8.370 nan 0.000 0.496 50 L N 1.179 122.527 121.223 0.209 0.000 2.334 50 L HA 0.642 4.982 4.340 -0.000 0.000 0.276 50 L C -0.411 176.567 176.870 0.180 0.000 1.014 50 L CA -1.302 53.672 54.840 0.222 0.000 0.815 50 L CB 1.790 44.050 42.059 0.336 0.000 1.268 50 L HN -0.017 nan 8.230 nan 0.000 0.428 51 V N 2.812 122.793 119.914 0.111 0.000 2.357 51 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 51 V C -0.784 175.351 176.094 0.069 0.000 1.018 51 V CA -0.513 61.786 62.300 -0.002 0.000 0.841 51 V CB 0.784 32.580 31.823 -0.045 0.000 0.991 51 V HN 0.654 nan 8.190 nan 0.000 0.437 52 Y N 4.024 124.333 120.300 0.014 0.000 2.609 52 Y HA 0.873 5.423 4.550 -0.000 0.000 0.342 52 Y C -1.046 174.873 175.900 0.032 0.000 1.058 52 Y CA -1.963 56.121 58.100 -0.026 0.000 1.055 52 Y CB 1.520 39.977 38.460 -0.004 0.000 1.292 52 Y HN 0.599 nan 8.280 nan 0.000 0.476 53 Y N -0.707 119.692 120.300 0.165 0.000 2.485 53 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 53 Y C -0.857 175.128 175.900 0.143 0.000 0.998 53 Y CA -1.886 56.246 58.100 0.053 0.000 1.059 53 Y CB 1.898 40.323 38.460 -0.058 0.000 1.234 53 Y HN 0.829 nan 8.280 nan 0.000 0.461 54 E N 3.181 123.521 120.200 0.233 0.000 2.199 54 E HA 0.255 4.605 4.350 -0.000 0.000 0.265 54 E C -1.571 174.918 176.600 -0.186 0.000 0.882 54 E CA -0.873 55.453 56.400 -0.124 0.000 0.759 54 E CB 1.697 31.320 29.700 -0.128 0.000 1.148 54 E HN 0.880 nan 8.360 nan 0.000 0.412 55 Q N 4.456 124.117 119.800 -0.232 0.000 2.303 55 Q HA 0.232 4.572 4.340 -0.000 0.000 0.257 55 Q C -1.108 174.823 176.000 -0.115 0.000 0.941 55 Q CA -0.464 55.259 55.803 -0.133 0.000 0.931 55 Q CB 1.250 29.951 28.738 -0.062 0.000 1.215 55 Q HN 0.533 nan 8.270 nan 0.000 0.437 56 Q N 3.478 123.277 119.800 -0.001 0.000 2.337 56 Q HA 0.594 4.934 4.340 -0.000 0.000 0.266 56 Q C -0.966 175.169 176.000 0.225 0.000 1.023 56 Q CA -0.770 55.140 55.803 0.179 0.000 0.829 56 Q CB 2.472 31.443 28.738 0.389 0.000 1.306 56 Q HN 0.520 nan 8.270 nan 0.000 0.449 57 R N 1.644 122.310 120.500 0.277 0.000 2.725 57 R HA 0.636 4.976 4.340 -0.000 0.000 0.277 57 R C -1.555 174.982 176.300 0.394 0.000 0.987 57 R CA -0.705 55.474 56.100 0.132 0.000 0.901 57 R CB 1.994 32.302 30.300 0.013 0.000 1.207 57 R HN 0.827 nan 8.270 nan 0.000 0.463 58 W N 0.604 121.930 121.300 0.043 0.000 3.057 58 W HA 0.474 5.134 4.660 -0.000 0.000 0.328 58 W C -1.991 174.535 176.519 0.012 0.000 1.232 58 W CA -1.016 56.359 57.345 0.049 0.000 1.187 58 W CB 0.872 30.409 29.460 0.129 0.000 1.417 58 W HN 0.328 nan 8.180 nan 0.000 0.569 59 K N 2.116 122.606 120.400 0.149 0.000 2.345 59 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 59 K C -1.632 175.004 176.600 0.061 0.000 0.934 59 K CA -0.672 55.612 56.287 -0.005 0.000 0.801 59 K CB 1.447 33.924 32.500 -0.039 0.000 1.137 59 K HN 0.730 nan 8.250 nan 0.000 0.424 60 L N 3.620 124.833 121.223 -0.015 0.000 2.346 60 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 60 L C 1.155 177.971 176.870 -0.089 0.000 1.007 60 L CA -0.941 53.842 54.840 -0.096 0.000 0.818 60 L CB 1.719 43.645 42.059 -0.223 0.000 1.284 60 L HN 0.727 nan 8.230 nan 0.000 0.424 61 N N 0.599 119.248 118.700 -0.086 0.000 2.216 61 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 61 N C 1.609 177.108 175.510 -0.020 0.000 1.017 61 N CA 1.480 54.503 53.050 -0.044 0.000 0.861 61 N CB 0.170 38.643 38.487 -0.024 0.000 0.986 61 N HN 0.738 nan 8.380 nan 0.000 0.428 62 S N 0.250 115.922 115.700 -0.046 0.000 2.595 62 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 62 S C 1.391 176.026 174.600 0.058 0.000 0.974 62 S CA 0.376 58.581 58.200 0.008 0.000 0.942 62 S CB -0.286 62.913 63.200 -0.003 0.000 0.766 62 S HN 0.246 nan 8.310 nan 0.000 0.536 63 L N 0.176 121.435 121.223 0.060 0.000 2.959 63 L HA 0.426 4.766 4.340 -0.000 0.000 0.259 63 L C 0.542 177.555 176.870 0.238 0.000 1.185 63 L CA -0.228 54.712 54.840 0.166 0.000 0.998 63 L CB 0.059 42.211 42.059 0.155 0.000 1.337 63 L HN 0.293 nan 8.230 nan 0.000 0.555 64 M N 0.180 119.863 119.600 0.139 0.000 2.163 64 M HA 0.263 4.743 4.480 -0.000 0.000 0.305 64 M C -0.637 175.850 176.300 0.313 0.000 1.166 64 M CA 0.250 55.603 55.300 0.088 0.000 1.132 64 M CB 0.901 33.505 32.600 0.005 0.000 1.413 64 M HN 0.157 nan 8.290 nan 0.000 0.478 65 W N -0.317 121.022 121.300 0.065 0.000 3.064 65 W HA 0.384 5.044 4.660 -0.000 0.000 0.328 65 W C -2.245 174.373 176.519 0.165 0.000 1.210 65 W CA -0.962 56.442 57.345 0.099 0.000 1.178 65 W CB 0.314 29.768 29.460 -0.008 0.000 1.416 65 W HN 0.428 nan 8.180 nan 0.000 0.568 66 D N 2.602 123.242 120.400 0.400 0.000 2.412 66 D HA 0.390 5.030 4.640 -0.000 0.000 0.224 66 D C -1.495 175.036 176.300 0.384 0.000 1.093 66 D CA -2.452 51.693 54.000 0.241 0.000 0.850 66 D CB 1.905 42.812 40.800 0.177 0.000 1.046 66 D HN 0.080 nan 8.370 nan 0.000 0.507 67 P HA -0.151 nan 4.420 nan 0.000 0.218 67 P C 1.166 178.596 177.300 0.217 0.000 1.146 67 P CA 0.791 64.058 63.100 0.279 0.000 0.820 67 P CB 0.320 31.986 31.700 -0.055 0.000 0.778 68 N N -0.373 118.396 118.700 0.116 0.000 2.166 68 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 68 N C 1.570 177.104 175.510 0.040 0.000 1.019 68 N CA 1.193 54.280 53.050 0.061 0.000 0.856 68 N CB -0.307 38.195 38.487 0.025 0.000 0.993 68 N HN 0.323 nan 8.380 nan 0.000 0.426 69 E N -0.722 119.505 120.200 0.044 0.000 2.338 69 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 69 E C -0.105 176.259 176.600 -0.393 0.000 1.007 69 E CA 0.695 56.988 56.400 -0.179 0.000 0.849 69 E CB 0.143 29.691 29.700 -0.253 0.000 0.774 69 E HN 0.445 nan 8.360 nan 0.000 0.506 70 Y N -0.672 119.656 120.300 0.048 0.000 2.516 70 Y HA 0.320 4.870 4.550 -0.000 0.000 0.341 70 Y C 0.769 176.678 175.900 0.015 0.000 0.912 70 Y CA -0.430 57.668 58.100 -0.002 0.000 1.167 70 Y CB 1.098 39.514 38.460 -0.073 0.000 1.195 70 Y HN -0.042 nan 8.280 nan 0.000 0.610 71 G N 1.520 110.376 108.800 0.093 0.000 2.356 71 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.296 71 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.296 71 G C 0.422 175.375 174.900 0.088 0.000 1.022 71 G CA 0.978 46.118 45.100 0.067 0.000 0.961 71 G HN 0.883 nan 8.290 nan 0.000 0.510 72 N N -2.400 116.366 118.700 0.111 0.000 2.782 72 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 72 N C 0.485 176.073 175.510 0.130 0.000 1.101 72 N CA 0.722 53.828 53.050 0.094 0.000 0.764 72 N CB -0.830 37.684 38.487 0.045 0.000 1.122 72 N HN 0.719 nan 8.380 nan 0.000 0.561 73 I N 0.885 121.585 120.570 0.216 0.000 2.587 73 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 73 I C 1.976 178.349 176.117 0.427 0.000 1.134 73 I CA 0.507 61.975 61.300 0.280 0.000 1.410 73 I CB 0.841 38.980 38.000 0.232 0.000 1.392 73 I HN 0.217 nan 8.210 nan 0.000 0.545 74 T N 1.131 115.856 114.554 0.285 0.000 3.044 74 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 74 T C 0.102 175.043 174.700 0.401 0.000 1.073 74 T CA 0.472 62.708 62.100 0.228 0.000 1.125 74 T CB -0.046 68.883 68.868 0.101 0.000 0.908 74 T HN 0.727 nan 8.240 nan 0.000 0.480 75 D N 0.279 120.937 120.400 0.430 0.000 2.663 75 D HA 0.485 5.125 4.640 -0.000 0.000 0.233 75 D C -0.972 175.524 176.300 0.327 0.000 1.240 75 D CA -1.058 53.175 54.000 0.388 0.000 0.774 75 D CB 0.417 41.293 40.800 0.126 0.000 1.443 75 D HN 0.368 nan 8.370 nan 0.000 0.441 76 F N -2.159 117.893 119.950 0.169 0.000 2.629 76 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 76 F C -0.680 175.158 175.800 0.064 0.000 1.081 76 F CA -1.228 56.810 58.000 0.063 0.000 0.954 76 F CB 1.666 40.651 39.000 -0.027 0.000 1.337 76 F HN 0.176 nan 8.300 nan 0.000 0.474 77 R N 0.980 121.621 120.500 0.234 0.000 2.460 77 R HA 0.675 5.015 4.340 -0.000 0.000 0.303 77 R C -1.009 175.445 176.300 0.256 0.000 0.968 77 R CA -0.776 55.403 56.100 0.130 0.000 0.889 77 R CB 1.862 32.211 30.300 0.081 0.000 1.123 77 R HN 0.898 nan 8.270 nan 0.000 0.455 78 T N 0.075 114.735 114.554 0.177 0.000 2.900 78 T HA 0.167 4.517 4.350 -0.000 0.000 0.303 78 T C -0.536 174.185 174.700 0.034 0.000 1.142 78 T CA -0.477 61.729 62.100 0.177 0.000 1.007 78 T CB 1.716 70.787 68.868 0.338 0.000 1.156 78 T HN 0.576 nan 8.240 nan 0.000 0.490 79 S N 2.200 117.900 115.700 0.000 0.000 2.558 79 S HA 0.342 4.812 4.470 -0.000 0.000 0.288 79 S C 1.675 176.201 174.600 -0.122 0.000 1.318 79 S CA 0.213 58.386 58.200 -0.045 0.000 1.056 79 S CB 0.272 63.447 63.200 -0.041 0.000 0.853 79 S HN 0.970 nan 8.310 nan 0.000 0.505 80 A N 4.300 127.016 122.820 -0.172 0.000 2.121 80 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 80 A C 2.165 179.619 177.584 -0.218 0.000 1.154 80 A CA 1.359 53.211 52.037 -0.309 0.000 0.679 80 A CB -1.029 17.625 19.000 -0.576 0.000 0.795 80 A HN 1.308 nan 8.150 nan 0.000 0.458 81 A N -0.501 122.229 122.820 -0.150 0.000 2.209 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 81 A C 1.324 178.826 177.584 -0.137 0.000 1.158 81 A CA 1.368 53.336 52.037 -0.115 0.000 0.742 81 A CB -0.255 18.700 19.000 -0.075 0.000 0.790 81 A HN 0.410 nan 8.150 nan 0.000 0.472 82 D N -0.407 119.865 120.400 -0.214 0.000 2.301 82 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 82 D C 0.903 176.979 176.300 -0.373 0.000 0.979 82 D CA 0.640 54.417 54.000 -0.373 0.000 0.874 82 D CB 0.097 40.522 40.800 -0.626 0.000 0.968 82 D HN 0.697 nan 8.370 nan 0.000 0.510 83 I N -3.749 116.694 120.570 -0.211 0.000 2.910 83 I HA 0.498 4.668 4.170 -0.000 0.000 0.310 83 I C -0.541 175.661 176.117 0.143 0.000 1.043 83 I CA -1.461 59.837 61.300 -0.002 0.000 1.053 83 I CB 1.617 39.654 38.000 0.063 0.000 1.242 83 I HN -0.192 nan 8.210 nan 0.000 0.452 84 W N 4.306 125.694 121.300 0.146 0.000 2.216 84 W HA 0.497 5.157 4.660 -0.000 0.000 0.326 84 W C -0.338 176.254 176.519 0.121 0.000 1.319 84 W CA 0.492 57.932 57.345 0.158 0.000 1.213 84 W CB 0.887 30.545 29.460 0.330 0.000 1.171 84 W HN 0.780 nan 8.180 nan 0.000 0.557 85 T N 4.558 118.560 114.554 -0.920 0.000 2.906 85 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 85 T C -2.666 170.903 174.700 -1.884 0.000 1.061 85 T CA -2.248 59.175 62.100 -1.127 0.000 1.000 85 T CB 1.689 70.255 68.868 -0.503 0.000 1.103 85 T HN 0.309 nan 8.240 nan 0.000 0.486 86 P HA 0.221 nan 4.420 nan 0.000 0.275 86 P C -0.203 176.871 177.300 -0.376 0.000 1.228 86 P CA -0.192 62.345 63.100 -0.938 0.000 0.786 86 P CB 0.533 31.909 31.700 -0.540 0.000 0.927 87 D N 2.608 122.957 120.400 -0.085 0.000 3.038 87 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 87 D C 0.156 176.541 176.300 0.141 0.000 1.245 87 D CA -0.231 53.798 54.000 0.049 0.000 0.871 87 D CB -0.517 40.376 40.800 0.155 0.000 1.089 87 D HN 0.121 nan 8.370 nan 0.000 0.464 88 I N 1.773 122.403 120.570 0.100 0.000 2.578 88 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 88 I C 0.461 176.700 176.117 0.203 0.000 1.126 88 I CA 0.359 61.755 61.300 0.160 0.000 1.380 88 I CB -0.315 37.758 38.000 0.122 0.000 1.408 88 I HN -0.019 nan 8.210 nan 0.000 0.532 89 T N 4.708 119.399 114.554 0.229 0.000 2.912 89 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 89 T C 0.216 174.978 174.700 0.104 0.000 1.030 89 T CA -0.702 61.520 62.100 0.203 0.000 1.020 89 T CB 2.080 71.070 68.868 0.203 0.000 1.056 89 T HN 0.649 nan 8.240 nan 0.000 0.480 90 A N 1.657 124.491 122.820 0.022 0.000 2.395 90 A HA 0.360 4.680 4.320 -0.000 0.000 0.286 90 A C 0.612 178.134 177.584 -0.103 0.000 1.193 90 A CA -0.295 51.495 52.037 -0.412 0.000 0.852 90 A CB -0.465 18.299 19.000 -0.394 0.000 1.118 90 A HN 0.869 nan 8.150 nan 0.000 0.524 91 Y N 2.106 122.324 120.300 -0.137 0.000 2.315 91 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 91 Y C 1.917 177.835 175.900 0.030 0.000 1.154 91 Y CA 1.476 59.612 58.100 0.060 0.000 1.229 91 Y CB -0.286 38.194 38.460 0.033 0.000 0.980 91 Y HN 0.718 nan 8.280 nan 0.000 0.540 92 S N -0.970 114.783 115.700 0.087 0.000 2.422 92 S HA 0.354 4.824 4.470 -0.000 0.000 0.226 92 S C 0.032 174.691 174.600 0.098 0.000 1.242 92 S CA -0.555 57.702 58.200 0.095 0.000 1.231 92 S CB -0.197 63.068 63.200 0.108 0.000 1.067 92 S HN 0.176 nan 8.310 nan 0.000 0.462 93 S N 1.095 116.833 115.700 0.063 0.000 2.614 93 S HA 0.501 4.971 4.470 -0.000 0.000 0.265 93 S C 0.785 175.421 174.600 0.061 0.000 1.303 93 S CA 0.088 58.339 58.200 0.085 0.000 1.000 93 S CB 0.897 64.128 63.200 0.050 0.000 0.935 93 S HN 0.706 nan 8.310 nan 0.000 0.551 94 T N -1.847 112.742 114.554 0.058 0.000 3.200 94 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 94 T C 0.015 174.723 174.700 0.013 0.000 1.009 94 T CA -0.626 61.489 62.100 0.026 0.000 0.907 94 T CB -0.417 68.461 68.868 0.016 0.000 1.120 94 T HN 0.731 nan 8.240 nan 0.000 0.534 95 R N 0.772 121.281 120.500 0.015 0.000 2.833 95 R HA 0.427 4.767 4.340 -0.000 0.000 0.259 95 R C -3.305 172.998 176.300 0.005 0.000 1.047 95 R CA -1.096 55.008 56.100 0.008 0.000 0.916 95 R CB 1.145 31.455 30.300 0.017 0.000 1.259 95 R HN 0.021 nan 8.270 nan 0.000 0.482 96 P HA 0.003 nan 4.420 nan 0.000 0.267 96 P C -0.465 176.840 177.300 0.008 0.000 1.209 96 P CA -0.370 62.721 63.100 -0.014 0.000 0.763 96 P CB 0.748 32.434 31.700 -0.024 0.000 0.816 97 V N 4.513 124.441 119.914 0.024 0.000 2.720 97 V HA -0.072 4.048 4.120 -0.000 0.000 0.307 97 V C -0.051 176.051 176.094 0.013 0.000 1.071 97 V CA 0.557 62.884 62.300 0.044 0.000 1.199 97 V CB -0.141 31.733 31.823 0.085 0.000 0.900 97 V HN 0.473 nan 8.190 nan 0.000 0.494 98 Q N 5.372 125.171 119.800 -0.002 0.000 2.271 98 Q HA 0.539 4.879 4.340 -0.000 0.000 0.258 98 Q C -0.835 175.143 176.000 -0.037 0.000 0.936 98 Q CA -0.862 54.931 55.803 -0.017 0.000 0.909 98 Q CB 2.076 30.802 28.738 -0.019 0.000 1.253 98 Q HN 0.672 nan 8.270 nan 0.000 0.440 99 V N 3.422 123.318 119.914 -0.029 0.000 2.461 99 V HA 0.040 4.160 4.120 -0.000 0.000 0.275 99 V C 0.403 176.471 176.094 -0.044 0.000 1.047 99 V CA -0.226 62.052 62.300 -0.036 0.000 0.955 99 V CB 0.814 32.633 31.823 -0.006 0.000 0.988 99 V HN 0.716 nan 8.190 nan 0.000 0.471 100 L N 3.804 124.988 121.223 -0.066 0.000 2.664 100 L HA 0.267 4.607 4.340 -0.000 0.000 0.233 100 L C 1.047 177.885 176.870 -0.053 0.000 1.113 100 L CA 0.733 55.537 54.840 -0.060 0.000 0.896 100 L CB 0.126 42.140 42.059 -0.075 0.000 1.163 100 L HN 0.875 nan 8.230 nan 0.000 0.497 101 S N -1.996 113.671 115.700 -0.056 0.000 2.599 101 S HA 0.780 5.250 4.470 -0.000 0.000 0.294 101 S C -2.771 171.820 174.600 -0.014 0.000 1.094 101 S CA -1.426 56.743 58.200 -0.051 0.000 0.931 101 S CB 1.380 64.524 63.200 -0.094 0.000 1.093 101 S HN -0.163 nan 8.310 nan 0.000 0.488 102 P HA 0.087 nan 4.420 nan 0.000 0.263 102 P C -0.600 176.767 177.300 0.110 0.000 1.175 102 P CA 0.157 63.281 63.100 0.039 0.000 0.761 102 P CB 0.182 31.899 31.700 0.030 0.000 0.794 103 Q N 3.079 122.963 119.800 0.139 0.000 3.184 103 Q HA 0.232 4.572 4.340 -0.000 0.000 0.288 103 Q C -0.062 176.036 176.000 0.163 0.000 1.412 103 Q CA 0.418 56.370 55.803 0.248 0.000 0.991 103 Q CB -0.450 28.372 28.738 0.140 0.000 1.688 103 Q HN 0.490 nan 8.270 nan 0.000 0.554 104 I N 0.219 120.937 120.570 0.247 0.000 2.498 104 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 104 I C -0.343 175.887 176.117 0.188 0.000 1.032 104 I CA -0.989 60.384 61.300 0.121 0.000 1.073 104 I CB 2.060 40.110 38.000 0.083 0.000 1.251 104 I HN 0.176 nan 8.210 nan 0.000 0.426 105 A N 4.901 127.739 122.820 0.030 0.000 2.322 105 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 105 A C -0.935 176.627 177.584 -0.037 0.000 1.134 105 A CA -0.679 51.377 52.037 0.031 0.000 0.831 105 A CB 1.974 20.876 19.000 -0.163 0.000 1.288 105 A HN 0.596 nan 8.150 nan 0.000 0.472 106 V N 1.698 121.561 119.914 -0.085 0.000 2.409 106 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 106 V C -0.847 175.087 176.094 -0.266 0.000 1.020 106 V CA -0.397 61.808 62.300 -0.158 0.000 0.848 106 V CB 1.001 32.766 31.823 -0.096 0.000 0.990 106 V HN 0.710 nan 8.190 nan 0.000 0.430 107 V N 5.443 125.098 119.914 -0.432 0.000 2.532 107 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 107 V C 0.574 176.504 176.094 -0.274 0.000 1.041 107 V CA -0.186 61.868 62.300 -0.410 0.000 0.926 107 V CB 1.840 33.328 31.823 -0.558 0.000 0.992 107 V HN 1.008 nan 8.190 nan 0.000 0.457 108 T N 2.373 116.812 114.554 -0.191 0.000 2.885 108 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 108 T C 1.135 175.466 174.700 -0.616 0.000 1.019 108 T CA -0.232 61.736 62.100 -0.221 0.000 1.010 108 T CB 0.965 69.688 68.868 -0.240 0.000 1.022 108 T HN 0.969 nan 8.240 nan 0.000 0.466 109 H N 2.050 120.469 119.070 -1.084 0.000 2.466 109 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 109 H C 0.856 175.520 175.328 -1.108 0.000 1.113 109 H CA 1.899 56.674 56.048 -2.123 0.000 1.273 109 H CB -0.047 28.789 29.762 -1.544 0.000 1.371 109 H HN 0.638 nan 8.280 nan 0.000 0.528 110 D N -0.438 119.291 120.400 -1.120 0.000 2.336 110 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 110 D C 1.360 177.433 176.300 -0.379 0.000 1.120 110 D CA 0.449 54.046 54.000 -0.670 0.000 0.839 110 D CB -0.505 39.915 40.800 -0.634 0.000 0.932 110 D HN 0.613 nan 8.370 nan 0.000 0.509 111 G N 0.717 109.318 108.800 -0.332 0.000 2.143 111 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 111 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 111 G C 0.267 175.055 174.900 -0.188 0.000 0.981 111 G CA 0.368 45.374 45.100 -0.157 0.000 0.665 111 G HN 0.723 nan 8.290 nan 0.000 0.528 112 S N -0.970 114.574 115.700 -0.260 0.000 2.554 112 S HA 0.807 5.277 4.470 -0.000 0.000 0.278 112 S C -0.050 174.326 174.600 -0.373 0.000 1.242 112 S CA -0.441 57.585 58.200 -0.289 0.000 1.051 112 S CB 2.995 66.044 63.200 -0.252 0.000 0.986 112 S HN 0.992 nan 8.310 nan 0.000 0.502 113 V N 3.412 122.968 119.914 -0.597 0.000 2.769 113 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 113 V C -0.356 175.327 176.094 -0.686 0.000 1.061 113 V CA -0.770 61.093 62.300 -0.727 0.000 0.931 113 V CB 1.865 32.985 31.823 -1.171 0.000 1.010 113 V HN 1.025 nan 8.190 nan 0.000 0.433 114 M N 5.196 124.546 119.600 -0.417 0.000 2.124 114 M HA 0.566 5.046 4.480 -0.000 0.000 0.280 114 M C -2.459 173.818 176.300 -0.038 0.000 0.954 114 M CA -0.450 54.713 55.300 -0.229 0.000 0.958 114 M CB 1.418 33.927 32.600 -0.153 0.000 1.611 114 M HN 0.677 nan 8.290 nan 0.000 0.449 115 F N 6.939 126.798 119.950 -0.150 0.000 2.518 115 F HA 0.613 5.140 4.527 0.000 0.000 0.323 115 F C -1.461 174.337 175.800 -0.005 0.000 1.129 115 F CA -1.041 56.937 58.000 -0.036 0.000 0.920 115 F CB 1.200 40.260 39.000 0.100 0.000 1.160 115 F HN 0.499 nan 8.300 nan 0.000 0.440 116 I N 7.853 128.135 120.570 -0.481 0.000 2.697 116 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 116 I C -2.466 173.311 176.117 -0.565 0.000 1.171 116 I CA -1.773 59.262 61.300 -0.442 0.000 1.135 116 I CB 0.651 38.476 38.000 -0.291 0.000 1.445 116 I HN 0.351 nan 8.210 nan 0.000 0.541 117 P HA 0.070 nan 4.420 nan 0.000 0.263 117 P C -0.103 177.071 177.300 -0.211 0.000 1.195 117 P CA 0.130 62.945 63.100 -0.476 0.000 0.762 117 P CB 0.738 32.205 31.700 -0.388 0.000 0.799 118 A N 4.359 127.081 122.820 -0.164 0.000 2.331 118 A HA 0.479 4.799 4.320 -0.000 0.000 0.283 118 A C -0.200 177.267 177.584 -0.196 0.000 1.142 118 A CA -0.179 51.791 52.037 -0.113 0.000 0.812 118 A CB 0.388 19.349 19.000 -0.065 0.000 1.074 118 A HN 0.568 nan 8.150 nan 0.000 0.497 119 Q N 0.696 120.276 119.800 -0.368 0.000 2.345 119 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 119 Q C -0.904 174.840 176.000 -0.426 0.000 1.063 119 Q CA -0.715 54.854 55.803 -0.391 0.000 0.819 119 Q CB 2.884 31.356 28.738 -0.442 0.000 1.356 119 Q HN 0.783 nan 8.270 nan 0.000 0.418 120 R N 2.147 122.531 120.500 -0.194 0.000 2.294 120 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 120 R C -1.647 174.658 176.300 0.009 0.000 0.984 120 R CA -0.557 55.488 56.100 -0.091 0.000 0.861 120 R CB 0.762 31.035 30.300 -0.045 0.000 1.104 120 R HN 0.593 nan 8.270 nan 0.000 0.451 121 L N 2.910 124.211 121.223 0.130 0.000 2.381 121 L HA 0.410 4.750 4.340 -0.000 0.000 0.274 121 L C -1.086 175.944 176.870 0.266 0.000 0.988 121 L CA -0.057 54.925 54.840 0.237 0.000 0.824 121 L CB 2.342 44.658 42.059 0.427 0.000 1.263 121 L HN 0.531 nan 8.230 nan 0.000 0.410 122 S N 4.694 120.507 115.700 0.189 0.000 2.513 122 S HA 0.737 5.207 4.470 -0.000 0.000 0.276 122 S C -0.721 174.028 174.600 0.248 0.000 1.254 122 S CA -0.256 58.036 58.200 0.154 0.000 1.053 122 S CB 0.306 63.542 63.200 0.060 0.000 0.958 122 S HN 0.489 nan 8.310 nan 0.000 0.491 123 F N 0.172 120.121 119.950 -0.002 0.000 2.715 123 F HA 0.658 5.184 4.527 -0.000 0.000 0.318 123 F C -0.953 174.840 175.800 -0.012 0.000 1.141 123 F CA -1.667 56.323 58.000 -0.017 0.000 0.950 123 F CB 0.847 39.822 39.000 -0.043 0.000 1.374 123 F HN 0.276 nan 8.300 nan 0.000 0.477 124 M N 2.722 122.365 119.600 0.072 0.000 2.194 124 M HA 0.398 4.878 4.480 -0.000 0.000 0.347 124 M C -0.921 175.314 176.300 -0.108 0.000 1.439 124 M CA -0.036 55.246 55.300 -0.031 0.000 1.131 124 M CB 0.510 33.142 32.600 0.054 0.000 1.733 124 M HN 0.722 nan 8.290 nan 0.000 0.467 125 c N 4.058 122.529 118.600 -0.215 0.000 2.817 125 c HA 0.294 4.863 4.570 -0.000 0.000 0.385 125 c C -1.121 172.904 174.090 -0.108 0.000 1.050 125 c CA -0.971 55.249 56.329 -0.182 0.000 1.245 125 c CB 1.047 43.296 42.510 -0.435 0.000 1.706 125 c HN 0.874 nan 8.230 nan 0.000 0.488 126 D N 6.998 127.367 120.400 -0.052 0.000 2.336 126 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 126 D C -1.185 175.083 176.300 -0.053 0.000 1.213 126 D CA -1.730 52.243 54.000 -0.045 0.000 0.870 126 D CB 1.553 42.334 40.800 -0.031 0.000 1.076 126 D HN 0.532 nan 8.370 nan 0.000 0.483 127 P HA 0.044 nan 4.420 nan 0.000 0.255 127 P C -0.123 177.130 177.300 -0.079 0.000 1.248 127 P CA -0.188 62.868 63.100 -0.072 0.000 0.807 127 P CB -0.058 31.628 31.700 -0.025 0.000 1.150 128 T N 1.070 115.590 114.554 -0.055 0.000 2.750 128 T HA 0.253 4.603 4.350 -0.000 0.000 0.277 128 T C 1.513 176.172 174.700 -0.068 0.000 0.996 128 T CA 1.606 63.678 62.100 -0.046 0.000 1.195 128 T CB -0.440 68.407 68.868 -0.034 0.000 0.963 128 T HN 0.410 nan 8.240 nan 0.000 0.516 129 G N 2.194 110.959 108.800 -0.058 0.000 2.218 129 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 129 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 129 G C 1.062 175.906 174.900 -0.094 0.000 0.994 129 G CA 0.114 45.171 45.100 -0.072 0.000 0.637 129 G HN 0.692 nan 8.290 nan 0.000 0.505 130 V N 2.296 122.145 119.914 -0.107 0.000 2.568 130 V HA -0.083 4.037 4.120 -0.000 0.000 0.253 130 V C 2.408 178.513 176.094 0.019 0.000 1.072 130 V CA 3.144 65.383 62.300 -0.101 0.000 1.084 130 V CB -0.180 31.623 31.823 -0.035 0.000 0.676 130 V HN 0.709 nan 8.190 nan 0.000 0.469 131 D N -0.409 120.006 120.400 0.025 0.000 2.340 131 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 131 D C 1.242 177.550 176.300 0.013 0.000 1.039 131 D CA 0.827 54.850 54.000 0.037 0.000 0.866 131 D CB -0.145 40.677 40.800 0.037 0.000 0.913 131 D HN 0.619 nan 8.370 nan 0.000 0.523 132 S N -0.846 114.851 115.700 -0.006 0.000 2.566 132 S HA 0.221 4.691 4.470 -0.000 0.000 0.277 132 S C 1.112 175.707 174.600 -0.009 0.000 1.150 132 S CA -0.584 57.609 58.200 -0.011 0.000 1.032 132 S CB 1.730 64.916 63.200 -0.024 0.000 1.157 132 S HN 0.037 nan 8.310 nan 0.000 0.507 133 E N -0.252 119.941 120.200 -0.012 0.000 2.099 133 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 133 E C 1.741 178.330 176.600 -0.017 0.000 0.962 133 E CA 0.196 56.590 56.400 -0.009 0.000 0.826 133 E CB -0.071 29.625 29.700 -0.007 0.000 0.788 133 E HN 0.647 nan 8.360 nan 0.000 0.461 134 E N 0.511 120.695 120.200 -0.026 0.000 2.333 134 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 134 E C 1.124 177.690 176.600 -0.056 0.000 1.007 134 E CA 0.745 57.125 56.400 -0.034 0.000 0.845 134 E CB -0.060 29.620 29.700 -0.033 0.000 0.766 134 E HN 0.355 nan 8.360 nan 0.000 0.507 135 G N 0.548 109.304 108.800 -0.073 0.000 2.645 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 135 G C -0.282 174.497 174.900 -0.201 0.000 1.322 135 G CA -0.080 44.937 45.100 -0.138 0.000 0.898 135 G HN 0.295 nan 8.290 nan 0.000 0.573 136 V N -0.867 118.828 119.914 -0.365 0.000 3.141 136 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 136 V C 0.147 176.046 176.094 -0.326 0.000 1.157 136 V CA 0.375 62.463 62.300 -0.353 0.000 1.041 136 V CB 2.376 33.952 31.823 -0.412 0.000 1.071 136 V HN 1.492 nan 8.190 nan 0.000 0.441 137 T N 1.624 116.085 114.554 -0.155 0.000 2.893 137 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 137 T C -1.258 173.480 174.700 0.063 0.000 1.028 137 T CA -0.324 61.766 62.100 -0.017 0.000 0.995 137 T CB 1.349 70.215 68.868 -0.003 0.000 1.051 137 T HN 0.821 nan 8.240 nan 0.000 0.470 138 c N 1.793 120.493 118.600 0.167 0.000 3.082 138 c HA 0.922 5.491 4.570 -0.000 0.000 0.324 138 c C -0.603 173.614 174.090 0.211 0.000 1.210 138 c CA -0.631 55.842 56.329 0.240 0.000 1.366 138 c CB 1.151 43.901 42.510 0.400 0.000 1.756 138 c HN 1.137 nan 8.230 nan 0.000 0.485 139 A N 1.370 124.306 122.820 0.193 0.000 2.475 139 A HA 0.924 5.244 4.320 -0.000 0.000 0.301 139 A C -1.439 176.137 177.584 -0.014 0.000 1.059 139 A CA -0.510 51.560 52.037 0.055 0.000 0.710 139 A CB 1.714 20.733 19.000 0.030 0.000 1.288 139 A HN 1.608 nan 8.150 nan 0.000 0.408 140 V N 1.650 121.405 119.914 -0.266 0.000 2.733 140 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 140 V C -1.001 174.808 176.094 -0.475 0.000 1.084 140 V CA -0.732 61.300 62.300 -0.447 0.000 0.905 140 V CB 1.900 33.154 31.823 -0.948 0.000 1.010 140 V HN 0.913 nan 8.190 nan 0.000 0.424 141 K N 5.413 125.587 120.400 -0.377 0.000 2.143 141 K HA 0.618 4.937 4.320 -0.000 0.000 0.272 141 K C -1.491 174.683 176.600 -0.709 0.000 1.001 141 K CA -0.111 55.995 56.287 -0.302 0.000 0.915 141 K CB 1.443 33.957 32.500 0.023 0.000 1.047 141 K HN 0.565 nan 8.250 nan 0.000 0.458 142 F N 0.252 120.002 119.950 -0.334 0.000 2.532 142 F HA 0.646 5.173 4.527 -0.000 0.000 0.321 142 F C 0.650 176.239 175.800 -0.351 0.000 1.089 142 F CA -0.279 57.530 58.000 -0.319 0.000 0.926 142 F CB 2.573 41.564 39.000 -0.014 0.000 1.168 142 F HN 0.676 nan 8.300 nan 0.000 0.459 143 G N 0.314 109.006 108.800 -0.181 0.000 2.322 143 G HA2 0.351 4.311 3.960 -0.000 0.000 0.295 143 G HA3 0.351 4.311 3.960 -0.000 0.000 0.295 143 G C -1.652 173.344 174.900 0.159 0.000 1.369 143 G CA -0.922 44.157 45.100 -0.036 0.000 0.821 143 G HN 0.650 nan 8.290 nan 0.000 0.536 144 S N -0.410 115.481 115.700 0.319 0.000 2.549 144 S HA 0.195 4.665 4.470 -0.000 0.000 0.279 144 S C 0.955 175.865 174.600 0.516 0.000 1.321 144 S CA 0.130 58.573 58.200 0.405 0.000 1.054 144 S CB 0.359 63.820 63.200 0.435 0.000 0.899 144 S HN 0.679 nan 8.310 nan 0.000 0.497 145 W N 4.429 125.879 121.300 0.249 0.000 2.476 145 W HA 0.023 4.683 4.660 -0.000 0.000 0.281 145 W C 1.023 177.588 176.519 0.077 0.000 1.230 145 W CA 1.292 58.729 57.345 0.153 0.000 1.287 145 W CB 0.174 29.677 29.460 0.073 0.000 1.108 145 W HN 0.734 nan 8.180 nan 0.000 0.567 146 V N -3.395 116.644 119.914 0.209 0.000 3.548 146 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 146 V C -0.416 175.737 176.094 0.098 0.000 1.446 146 V CA -0.169 62.168 62.300 0.062 0.000 1.023 146 V CB -0.900 30.865 31.823 -0.097 0.000 0.820 146 V HN -0.091 nan 8.190 nan 0.000 0.438 147 Y N 2.953 123.438 120.300 0.308 0.000 2.320 147 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 147 Y C 1.176 176.992 175.900 -0.141 0.000 1.055 147 Y CA -0.161 58.011 58.100 0.120 0.000 1.143 147 Y CB 1.417 39.953 38.460 0.127 0.000 1.193 147 Y HN 0.284 nan 8.280 nan 0.000 0.477 148 S N 0.875 116.383 115.700 -0.320 0.000 2.634 148 S HA 0.265 4.735 4.470 -0.000 0.000 0.261 148 S C 1.457 175.878 174.600 -0.298 0.000 1.271 148 S CA -0.295 57.450 58.200 -0.758 0.000 0.985 148 S CB 1.002 63.857 63.200 -0.576 0.000 0.968 148 S HN 0.934 nan 8.310 nan 0.000 0.568 149 G N -0.639 107.930 108.800 -0.384 0.000 2.708 149 G HA2 0.045 4.005 3.960 -0.000 0.000 0.210 149 G HA3 0.045 4.005 3.960 -0.000 0.000 0.210 149 G C 0.315 174.948 174.900 -0.444 0.000 1.141 149 G CA 0.098 44.975 45.100 -0.372 0.000 0.788 149 G HN 0.620 nan 8.290 nan 0.000 0.531 150 F N -0.337 119.567 119.950 -0.077 0.000 2.695 150 F HA 0.345 4.872 4.527 -0.000 0.000 0.303 150 F C 2.101 177.878 175.800 -0.038 0.000 1.091 150 F CA -0.001 57.971 58.000 -0.047 0.000 1.300 150 F CB 0.672 39.646 39.000 -0.043 0.000 1.071 150 F HN 0.162 nan 8.300 nan 0.000 0.578 151 E N -0.334 119.920 120.200 0.091 0.000 2.279 151 E HA 0.315 4.665 4.350 -0.000 0.000 0.199 151 E C 0.173 176.731 176.600 -0.070 0.000 0.893 151 E CA 0.403 56.814 56.400 0.018 0.000 0.978 151 E CB 0.902 30.664 29.700 0.103 0.000 0.964 151 E HN 0.060 nan 8.360 nan 0.000 0.486 152 I N 1.113 121.672 120.570 -0.018 0.000 2.509 152 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 152 I C -1.190 174.934 176.117 0.011 0.000 1.020 152 I CA -0.930 60.370 61.300 -0.001 0.000 1.088 152 I CB 1.962 40.007 38.000 0.074 0.000 1.267 152 I HN -0.047 nan 8.210 nan 0.000 0.430 153 D N 5.434 125.843 120.400 0.015 0.000 2.780 153 D HA 0.542 5.182 4.640 -0.000 0.000 0.242 153 D C -1.068 175.255 176.300 0.037 0.000 1.135 153 D CA -0.343 53.660 54.000 0.004 0.000 0.859 153 D CB 1.802 42.590 40.800 -0.019 0.000 1.530 153 D HN 0.037 nan 8.370 nan 0.000 0.493 154 L N 2.165 123.413 121.223 0.042 0.000 2.544 154 L HA 0.685 5.024 4.340 -0.000 0.000 0.256 154 L C 0.064 176.959 176.870 0.042 0.000 1.097 154 L CA -0.477 54.395 54.840 0.055 0.000 0.812 154 L CB 0.199 42.301 42.059 0.071 0.000 1.440 154 L HN 0.561 nan 8.230 nan 0.000 0.496 155 K N -0.816 119.609 120.400 0.042 0.000 2.707 155 K HA 0.300 4.620 4.320 -0.000 0.000 0.275 155 K C -1.449 175.166 176.600 0.026 0.000 1.060 155 K CA -0.270 56.036 56.287 0.033 0.000 0.969 155 K CB 1.103 33.622 32.500 0.033 0.000 1.379 155 K HN 0.843 nan 8.250 nan 0.000 0.409 156 T N -0.822 113.746 114.554 0.024 0.000 2.950 156 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 156 T C 0.332 175.038 174.700 0.010 0.000 1.035 156 T CA -0.619 61.490 62.100 0.014 0.000 1.028 156 T CB 1.284 70.170 68.868 0.029 0.000 1.109 156 T HN 0.411 nan 8.240 nan 0.000 0.514 157 D N 0.199 120.601 120.400 0.002 0.000 2.349 157 D HA 0.213 4.853 4.640 -0.000 0.000 0.215 157 D C 0.588 176.893 176.300 0.009 0.000 1.016 157 D CA 0.763 54.765 54.000 0.004 0.000 0.870 157 D CB 0.491 41.290 40.800 -0.002 0.000 0.917 157 D HN 0.750 nan 8.370 nan 0.000 0.524 158 T N -1.113 113.449 114.554 0.014 0.000 2.927 158 T HA 0.078 4.428 4.350 -0.000 0.000 0.350 158 T C -1.134 173.581 174.700 0.025 0.000 1.746 158 T CA -0.634 61.476 62.100 0.017 0.000 1.081 158 T CB 0.793 69.669 68.868 0.014 0.000 1.551 158 T HN -0.301 nan 8.240 nan 0.000 0.489 159 D N 1.278 121.693 120.400 0.025 0.000 2.349 159 D HA 0.126 4.766 4.640 -0.000 0.000 0.215 159 D C 0.828 177.145 176.300 0.028 0.000 1.016 159 D CA 0.112 54.130 54.000 0.030 0.000 0.870 159 D CB 0.245 41.060 40.800 0.025 0.000 0.917 159 D HN 0.526 nan 8.370 nan 0.000 0.524 160 Q N 1.773 121.587 119.800 0.023 0.000 2.324 160 Q HA 0.172 4.512 4.340 -0.000 0.000 0.257 160 Q C -0.568 175.447 176.000 0.025 0.000 1.080 160 Q CA -0.389 55.425 55.803 0.019 0.000 0.907 160 Q CB 0.568 29.315 28.738 0.014 0.000 1.274 160 Q HN -0.073 nan 8.270 nan 0.000 0.434 161 V N 3.810 123.740 119.914 0.025 0.000 2.872 161 V HA -0.078 4.042 4.120 -0.000 0.000 0.307 161 V C 0.459 176.564 176.094 0.019 0.000 1.072 161 V CA 0.195 62.515 62.300 0.033 0.000 1.148 161 V CB 0.977 32.809 31.823 0.014 0.000 0.954 161 V HN 0.812 nan 8.190 nan 0.000 0.490 162 D N 3.816 124.227 120.400 0.018 0.000 2.352 162 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 162 D C 0.369 176.676 176.300 0.012 0.000 1.224 162 D CA 0.177 54.183 54.000 0.010 0.000 0.879 162 D CB 0.755 41.555 40.800 -0.000 0.000 1.057 162 D HN 0.455 nan 8.370 nan 0.000 0.491 163 L N 2.827 124.065 121.223 0.025 0.000 2.808 163 L HA 0.038 4.378 4.340 -0.000 0.000 0.246 163 L C 2.168 179.089 176.870 0.086 0.000 1.153 163 L CA -0.082 54.789 54.840 0.052 0.000 0.956 163 L CB 0.135 42.192 42.059 -0.002 0.000 1.270 163 L HN 0.325 nan 8.230 nan 0.000 0.528 164 S N -0.597 115.141 115.700 0.062 0.000 2.423 164 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 164 S C 1.574 176.224 174.600 0.084 0.000 1.014 164 S CA 1.092 59.331 58.200 0.064 0.000 0.965 164 S CB -0.228 63.002 63.200 0.049 0.000 0.785 164 S HN 0.444 nan 8.310 nan 0.000 0.495 165 S N -0.482 115.274 115.700 0.094 0.000 2.588 165 S HA 0.315 4.785 4.470 -0.000 0.000 0.245 165 S C -0.299 174.376 174.600 0.125 0.000 1.021 165 S CA -0.890 57.370 58.200 0.100 0.000 1.006 165 S CB -0.801 62.456 63.200 0.094 0.000 0.830 165 S HN 0.515 nan 8.310 nan 0.000 0.468 166 Y N 2.889 123.214 120.300 0.042 0.000 2.465 166 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 166 Y C 0.253 176.217 175.900 0.107 0.000 1.102 166 Y CA -1.275 56.865 58.100 0.068 0.000 1.358 166 Y CB 0.070 38.558 38.460 0.048 0.000 1.213 166 Y HN 0.413 nan 8.280 nan 0.000 0.525 167 Y N 5.957 125.935 120.300 -0.536 0.000 2.916 167 Y HA -0.023 4.527 4.550 0.000 0.000 0.344 167 Y C 0.944 176.731 175.900 -0.187 0.000 1.282 167 Y CA 0.368 58.249 58.100 -0.366 0.000 1.604 167 Y CB 0.498 38.711 38.460 -0.412 0.000 1.207 167 Y HN 0.811 nan 8.280 nan 0.000 0.561 168 A N 3.399 125.872 122.820 -0.579 0.000 2.067 168 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 168 A C 1.464 178.755 177.584 -0.488 0.000 1.156 168 A CA 1.176 52.993 52.037 -0.367 0.000 0.683 168 A CB -0.279 18.588 19.000 -0.222 0.000 0.808 168 A HN 0.633 nan 8.150 nan 0.000 0.455 169 S N 0.008 115.081 115.700 -1.044 0.000 2.562 169 S HA 0.258 4.728 4.470 -0.000 0.000 0.246 169 S C 0.392 174.833 174.600 -0.265 0.000 1.056 169 S CA 0.026 57.893 58.200 -0.555 0.000 1.042 169 S CB -0.028 62.949 63.200 -0.372 0.000 0.822 169 S HN 0.452 nan 8.310 nan 0.000 0.465 170 S N 1.630 117.241 115.700 -0.149 0.000 2.579 170 S HA 0.178 4.648 4.470 -0.000 0.000 0.275 170 S C 1.260 175.911 174.600 0.085 0.000 1.345 170 S CA -0.363 57.961 58.200 0.206 0.000 1.031 170 S CB 0.535 63.899 63.200 0.273 0.000 0.892 170 S HN 0.371 nan 8.310 nan 0.000 0.529 171 K N 1.711 122.118 120.400 0.011 0.000 2.283 171 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 171 K C -0.396 175.930 176.600 -0.457 0.000 1.048 171 K CA 0.977 57.102 56.287 -0.272 0.000 0.948 171 K CB -0.095 32.135 32.500 -0.450 0.000 0.742 171 K HN 0.631 nan 8.250 nan 0.000 0.458 172 Y N 0.510 120.929 120.300 0.198 0.000 2.468 172 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 172 Y C -0.221 175.841 175.900 0.270 0.000 1.021 172 Y CA -1.088 57.156 58.100 0.241 0.000 1.079 172 Y CB 1.634 40.253 38.460 0.265 0.000 1.226 172 Y HN -0.172 nan 8.280 nan 0.000 0.460 173 E N 2.353 122.762 120.200 0.348 0.000 2.187 173 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 173 E C -1.222 175.423 176.600 0.076 0.000 0.896 173 E CA -0.697 55.807 56.400 0.173 0.000 0.766 173 E CB 1.165 30.941 29.700 0.126 0.000 1.142 173 E HN 0.408 nan 8.360 nan 0.000 0.408 174 I N 5.549 126.015 120.570 -0.172 0.000 2.342 174 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 174 I C 0.939 177.013 176.117 -0.072 0.000 1.010 174 I CA 0.162 61.358 61.300 -0.172 0.000 1.308 174 I CB 0.972 38.700 38.000 -0.453 0.000 1.400 174 I HN 0.715 nan 8.210 nan 0.000 0.488 175 L N 4.310 125.531 121.223 -0.004 0.000 2.470 175 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 175 L C 0.400 177.265 176.870 -0.009 0.000 1.071 175 L CA 0.388 55.226 54.840 -0.003 0.000 0.850 175 L CB 0.099 42.164 42.059 0.010 0.000 1.040 175 L HN 0.792 nan 8.230 nan 0.000 0.475 176 S N -0.908 114.790 115.700 -0.003 0.000 2.586 176 S HA 0.746 5.216 4.470 -0.000 0.000 0.277 176 S C -1.078 173.519 174.600 -0.005 0.000 1.131 176 S CA -0.568 57.627 58.200 -0.009 0.000 0.848 176 S CB 2.107 65.307 63.200 -0.001 0.000 1.091 176 S HN 0.058 nan 8.310 nan 0.000 0.453 177 A N 1.068 123.879 122.820 -0.015 0.000 2.402 177 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 177 A C -0.491 177.085 177.584 -0.012 0.000 1.051 177 A CA -0.558 51.467 52.037 -0.021 0.000 0.716 177 A CB 1.777 20.752 19.000 -0.043 0.000 1.223 177 A HN 0.824 nan 8.150 nan 0.000 0.425 178 T N 1.953 116.499 114.554 -0.013 0.000 2.885 178 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 178 T C -0.847 173.853 174.700 -0.001 0.000 1.019 178 T CA -0.364 61.737 62.100 0.000 0.000 1.010 178 T CB 1.162 70.033 68.868 0.005 0.000 1.022 178 T HN 0.725 nan 8.240 nan 0.000 0.466 179 Q N 1.418 121.238 119.800 0.034 0.000 2.320 179 Q HA 0.618 4.958 4.340 -0.000 0.000 0.268 179 Q C -1.353 174.687 176.000 0.067 0.000 1.023 179 Q CA -1.051 54.795 55.803 0.071 0.000 0.744 179 Q CB 1.111 29.946 28.738 0.162 0.000 1.246 179 Q HN 0.545 nan 8.270 nan 0.000 0.462 180 T N 0.046 114.636 114.554 0.060 0.000 2.879 180 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 180 T C -0.492 174.243 174.700 0.058 0.000 0.993 180 T CA -0.886 61.243 62.100 0.049 0.000 0.975 180 T CB 1.937 70.826 68.868 0.035 0.000 0.981 180 T HN 0.593 nan 8.240 nan 0.000 0.439 181 R N 2.971 123.503 120.500 0.053 0.000 2.347 181 R HA 0.282 4.622 4.340 -0.000 0.000 0.304 181 R C -0.038 176.291 176.300 0.047 0.000 1.072 181 R CA -0.118 56.015 56.100 0.054 0.000 0.980 181 R CB 0.457 30.783 30.300 0.043 0.000 0.986 181 R HN 0.913 nan 8.270 nan 0.000 0.448 182 Q N 2.046 121.879 119.800 0.056 0.000 2.553 182 Q HA 0.524 4.864 4.340 -0.000 0.000 0.293 182 Q C -1.659 174.370 176.000 0.049 0.000 1.038 182 Q CA -1.083 54.750 55.803 0.049 0.000 0.777 182 Q CB 2.125 30.895 28.738 0.053 0.000 1.487 182 Q HN 0.372 nan 8.270 nan 0.000 0.426 183 V N 0.771 120.702 119.914 0.027 0.000 2.540 183 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 183 V C -1.463 174.604 176.094 -0.045 0.000 1.035 183 V CA -0.249 62.041 62.300 -0.016 0.000 0.873 183 V CB 1.893 33.681 31.823 -0.059 0.000 0.992 183 V HN 0.819 nan 8.190 nan 0.000 0.428 184 Q N 3.767 123.485 119.800 -0.137 0.000 2.351 184 Q HA 0.598 4.938 4.340 -0.000 0.000 0.273 184 Q C -1.493 174.160 176.000 -0.579 0.000 1.077 184 Q CA -0.486 55.129 55.803 -0.313 0.000 0.843 184 Q CB 2.306 30.786 28.738 -0.430 0.000 1.367 184 Q HN 0.978 nan 8.270 nan 0.000 0.449 185 H N 0.074 118.837 119.070 -0.513 0.000 2.609 185 H HA 0.485 5.041 4.556 -0.000 0.000 0.344 185 H C -1.170 173.838 175.328 -0.533 0.000 1.040 185 H CA -0.253 55.590 56.048 -0.343 0.000 1.216 185 H CB 0.979 30.649 29.762 -0.152 0.000 1.529 185 H HN 0.388 nan 8.280 nan 0.000 0.519 186 Y N 0.047 120.375 120.300 0.046 0.000 2.468 186 Y HA 0.172 4.722 4.550 -0.000 0.000 0.342 186 Y C 1.641 177.529 175.900 -0.020 0.000 1.021 186 Y CA -0.731 57.333 58.100 -0.060 0.000 1.079 186 Y CB 2.025 40.341 38.460 -0.240 0.000 1.226 186 Y HN 0.679 nan 8.280 nan 0.000 0.460 187 S N 0.539 116.314 115.700 0.125 0.000 2.370 187 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 187 S C 1.977 176.608 174.600 0.051 0.000 1.033 187 S CA 2.048 60.287 58.200 0.065 0.000 1.011 187 S CB -0.693 62.529 63.200 0.037 0.000 0.852 187 S HN 0.937 nan 8.310 nan 0.000 0.457 188 C N 0.714 120.031 119.300 0.028 0.000 2.419 188 C HA 0.343 4.803 4.460 -0.000 0.000 0.283 188 C C 1.077 176.090 174.990 0.039 0.000 1.373 188 C CA -1.094 57.925 59.018 0.001 0.000 1.781 188 C CB -2.281 25.417 27.740 -0.070 0.000 1.886 188 C HN 0.600 nan 8.230 nan 0.000 0.520 189 C N 0.929 120.285 119.300 0.094 0.000 2.609 189 C HA 0.495 4.955 4.460 -0.000 0.000 0.313 189 C C -0.951 174.140 174.990 0.169 0.000 1.175 189 C CA -0.683 58.427 59.018 0.153 0.000 1.434 189 C CB 1.583 29.487 27.740 0.273 0.000 2.005 189 C HN 0.293 nan 8.230 nan 0.000 0.471 190 P HA -0.050 nan 4.420 nan 0.000 0.223 190 P C 0.129 177.522 177.300 0.154 0.000 1.151 190 P CA 1.579 64.753 63.100 0.123 0.000 0.787 190 P CB 0.368 32.121 31.700 0.088 0.000 0.788 191 E N 0.561 120.853 120.200 0.154 0.000 2.277 191 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 191 E C -3.050 173.546 176.600 -0.007 0.000 0.901 191 E CA -3.103 53.372 56.400 0.125 0.000 0.782 191 E CB 1.483 31.270 29.700 0.144 0.000 1.228 191 E HN -0.042 nan 8.360 nan 0.000 0.424 192 P HA 0.201 nan 4.420 nan 0.000 0.280 192 P C -1.058 176.049 177.300 -0.322 0.000 1.244 192 P CA -0.143 62.717 63.100 -0.400 0.000 0.784 192 P CB 0.180 31.558 31.700 -0.537 0.000 0.913 193 Y N 2.339 122.530 120.300 -0.182 0.000 2.376 193 Y HA 0.450 5.000 4.550 -0.000 0.000 0.325 193 Y C 0.965 176.858 175.900 -0.011 0.000 1.199 193 Y CA -0.523 57.576 58.100 -0.000 0.000 1.206 193 Y CB 1.063 39.634 38.460 0.185 0.000 1.229 193 Y HN 0.295 nan 8.280 nan 0.000 0.480 194 I N 1.149 121.819 120.570 0.168 0.000 2.569 194 I HA 0.653 4.823 4.170 -0.000 0.000 0.296 194 I C -1.314 174.919 176.117 0.193 0.000 1.028 194 I CA -0.492 60.878 61.300 0.118 0.000 1.082 194 I CB 1.975 39.980 38.000 0.008 0.000 1.264 194 I HN 0.692 nan 8.210 nan 0.000 0.429 195 D N 4.752 125.252 120.400 0.166 0.000 2.547 195 D HA 0.621 5.261 4.640 -0.000 0.000 0.231 195 D C -1.532 174.832 176.300 0.106 0.000 1.099 195 D CA -0.757 53.321 54.000 0.131 0.000 0.901 195 D CB 2.136 43.032 40.800 0.160 0.000 1.478 195 D HN 0.393 nan 8.370 nan 0.000 0.471 196 V N 1.446 121.434 119.914 0.123 0.000 2.398 196 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 196 V C -0.426 175.761 176.094 0.156 0.000 1.026 196 V CA -0.850 61.543 62.300 0.154 0.000 0.868 196 V CB 1.050 33.003 31.823 0.217 0.000 0.982 196 V HN 0.649 nan 8.190 nan 0.000 0.443 197 N N 4.133 122.890 118.700 0.095 0.000 2.462 197 N HA 0.327 5.067 4.740 -0.000 0.000 0.242 197 N C -0.853 174.657 175.510 -0.001 0.000 1.010 197 N CA -0.449 52.625 53.050 0.039 0.000 0.939 197 N CB 1.111 39.617 38.487 0.031 0.000 1.127 197 N HN 0.595 nan 8.380 nan 0.000 0.509 198 L N 5.145 126.325 121.223 -0.072 0.000 2.325 198 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 198 L C -1.136 175.646 176.870 -0.146 0.000 1.089 198 L CA -0.203 54.519 54.840 -0.198 0.000 0.836 198 L CB 0.553 42.332 42.059 -0.467 0.000 1.184 198 L HN 0.275 nan 8.230 nan 0.000 0.444 199 V N 6.282 126.149 119.914 -0.078 0.000 2.417 199 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 199 V C -0.349 175.747 176.094 0.003 0.000 1.024 199 V CA -0.559 61.730 62.300 -0.019 0.000 0.861 199 V CB 1.815 33.642 31.823 0.006 0.000 0.985 199 V HN 0.629 nan 8.190 nan 0.000 0.436 200 V N 2.476 122.431 119.914 0.069 0.000 2.555 200 V HA 0.734 4.854 4.120 -0.000 0.000 0.302 200 V C -0.584 175.650 176.094 0.233 0.000 1.038 200 V CA -0.906 61.466 62.300 0.121 0.000 0.887 200 V CB 1.668 33.551 31.823 0.100 0.000 0.991 200 V HN 0.871 nan 8.190 nan 0.000 0.434 201 K N 4.907 125.414 120.400 0.179 0.000 2.358 201 K HA 0.731 5.051 4.320 -0.000 0.000 0.260 201 K C -1.451 175.261 176.600 0.186 0.000 0.956 201 K CA -0.558 55.808 56.287 0.132 0.000 0.834 201 K CB 1.535 34.057 32.500 0.037 0.000 1.102 201 K HN 0.892 nan 8.250 nan 0.000 0.431 202 F N 1.433 121.378 119.950 -0.007 0.000 2.662 202 F HA 0.644 5.171 4.527 0.000 0.000 0.312 202 F C -1.219 174.611 175.800 0.050 0.000 1.113 202 F CA -1.108 56.898 58.000 0.010 0.000 0.951 202 F CB 1.099 40.106 39.000 0.012 0.000 1.344 202 F HN 0.592 nan 8.300 nan 0.000 0.462 203 R N 0.008 120.643 120.500 0.225 0.000 2.810 203 R HA 0.626 4.966 4.340 -0.000 0.000 0.266 203 R C -1.605 174.917 176.300 0.370 0.000 1.061 203 R CA -1.092 55.106 56.100 0.164 0.000 0.943 203 R CB 1.774 32.107 30.300 0.055 0.000 1.237 203 R HN 0.784 nan 8.270 nan 0.000 0.459 204 E N 0.958 121.321 120.200 0.271 0.000 2.312 204 E HA 0.302 4.652 4.350 -0.000 0.000 0.259 204 E C -0.458 176.168 176.600 0.044 0.000 1.122 204 E CA -0.933 55.533 56.400 0.110 0.000 0.922 204 E CB 0.755 30.461 29.700 0.010 0.000 1.109 204 E HN 0.346 nan 8.360 nan 0.000 0.442 205 R N 0.000 120.488 120.500 -0.021 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 205 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535