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 2doo_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSDST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.806 176.870 -0.107 0.000 1.165 4 L CA 0.000 54.803 54.840 -0.063 0.000 0.813 4 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 5 P HA 0.240 nan 4.420 nan 0.000 0.269 5 P C -1.176 176.051 177.300 -0.122 0.000 1.215 5 P CA -0.006 62.858 63.100 -0.394 0.000 0.780 5 P CB 0.230 31.277 31.700 -1.088 0.000 0.898 6 D N 0.680 121.063 120.400 -0.028 0.000 2.313 6 D HA 0.133 4.773 4.640 0.001 0.000 0.247 6 D C 0.281 176.735 176.300 0.257 0.000 1.094 6 D CA -0.419 53.645 54.000 0.106 0.000 0.925 6 D CB 0.705 41.538 40.800 0.056 0.000 1.188 6 D HN 0.203 nan 8.370 nan 0.000 0.430 7 L N 1.499 122.855 121.223 0.221 0.000 2.593 7 L HA -0.067 4.273 4.340 0.001 0.000 0.287 7 L C -0.010 176.943 176.870 0.139 0.000 1.243 7 L CA 0.834 55.789 54.840 0.193 0.000 0.890 7 L CB 0.066 42.172 42.059 0.079 0.000 1.134 7 L HN 0.199 nan 8.230 nan 0.000 0.502 8 K N 6.402 126.883 120.400 0.135 0.000 2.318 8 K HA 0.613 4.933 4.320 0.001 0.000 0.249 8 K C -1.181 175.396 176.600 -0.039 0.000 0.942 8 K CA -0.675 55.649 56.287 0.062 0.000 0.808 8 K CB 2.014 34.603 32.500 0.149 0.000 1.189 8 K HN 0.546 nan 8.250 nan 0.000 0.428 9 I N 2.611 123.080 120.570 -0.168 0.000 2.517 9 I HA 0.200 4.370 4.170 0.001 0.000 0.280 9 I C -0.827 175.205 176.117 -0.142 0.000 1.061 9 I CA -0.399 60.739 61.300 -0.270 0.000 1.091 9 I CB 1.610 39.077 38.000 -0.888 0.000 1.205 9 I HN 0.476 nan 8.210 nan 0.000 0.459 10 E N 5.007 125.215 120.200 0.013 0.000 2.212 10 E HA 0.368 4.718 4.350 0.001 0.000 0.268 10 E C -0.785 175.811 176.600 -0.006 0.000 0.902 10 E CA -1.109 55.313 56.400 0.036 0.000 0.779 10 E CB 2.911 32.605 29.700 -0.010 0.000 1.172 10 E HN 0.317 nan 8.360 nan 0.000 0.409 11 K N 2.372 122.681 120.400 -0.153 0.000 2.368 11 K HA 0.036 4.357 4.320 0.001 0.000 0.282 11 K C 0.249 176.648 176.600 -0.334 0.000 1.035 11 K CA -0.039 55.875 56.287 -0.623 0.000 0.973 11 K CB 0.543 32.717 32.500 -0.544 0.000 0.957 11 K HN 0.397 nan 8.250 nan 0.000 0.474 12 L N 3.095 124.115 121.223 -0.339 0.000 2.362 12 L HA 0.338 4.678 4.340 0.001 0.000 0.204 12 L C -0.183 176.586 176.870 -0.168 0.000 1.060 12 L CA 1.228 55.954 54.840 -0.191 0.000 0.827 12 L CB 0.299 42.271 42.059 -0.144 0.000 1.027 12 L HN 0.814 nan 8.230 nan 0.000 0.474 13 D N -1.727 118.553 120.400 -0.200 0.000 2.692 13 D HA 0.153 4.793 4.640 0.001 0.000 0.303 13 D C -1.152 175.063 176.300 -0.142 0.000 1.278 13 D CA -0.482 53.435 54.000 -0.140 0.000 0.852 13 D CB 1.144 41.879 40.800 -0.108 0.000 1.375 13 D HN -0.155 nan 8.370 nan 0.000 0.453 14 E N 0.050 120.202 120.200 -0.081 0.000 2.480 14 E HA 0.358 4.708 4.350 0.001 0.000 0.258 14 E C 0.985 177.575 176.600 -0.016 0.000 0.984 14 E CA 1.126 57.505 56.400 -0.035 0.000 0.930 14 E CB 0.235 29.928 29.700 -0.013 0.000 0.936 14 E HN 0.722 nan 8.360 nan 0.000 0.466 15 G N 2.031 110.865 108.800 0.057 0.000 2.175 15 G HA2 -0.286 3.675 3.960 0.001 0.000 0.265 15 G HA3 -0.286 3.675 3.960 0.001 0.000 0.265 15 G C 0.146 175.106 174.900 0.101 0.000 0.979 15 G CA 0.508 45.672 45.100 0.106 0.000 0.663 15 G HN 0.370 nan 8.290 nan 0.000 0.533 16 V N 0.223 120.146 119.914 0.015 0.000 2.525 16 V HA 0.672 4.793 4.120 0.001 0.000 0.299 16 V C -0.643 175.396 176.094 -0.092 0.000 1.034 16 V CA -1.184 61.118 62.300 0.002 0.000 0.863 16 V CB 1.407 33.184 31.823 -0.077 0.000 0.999 16 V HN 0.225 nan 8.190 nan 0.000 0.423 17 Y N 2.582 122.884 120.300 0.004 0.000 2.509 17 Y HA 0.707 5.258 4.550 0.001 0.000 0.341 17 Y C 0.061 175.946 175.900 -0.026 0.000 1.038 17 Y CA -1.077 57.045 58.100 0.036 0.000 1.089 17 Y CB 2.210 40.783 38.460 0.188 0.000 1.241 17 Y HN 0.363 nan 8.280 nan 0.000 0.468 18 V N 2.606 122.561 119.914 0.069 0.000 2.398 18 V HA 0.301 4.421 4.120 0.001 0.000 0.286 18 V C -0.860 175.239 176.094 0.008 0.000 1.026 18 V CA -0.848 61.420 62.300 -0.053 0.000 0.868 18 V CB 0.795 32.534 31.823 -0.139 0.000 0.982 18 V HN 0.852 nan 8.190 nan 0.000 0.443 19 H N 0.899 119.957 119.070 -0.021 0.000 2.481 19 H HA 0.777 5.333 4.556 0.001 0.000 0.333 19 H C -0.620 174.699 175.328 -0.015 0.000 1.066 19 H CA -0.666 55.364 56.048 -0.031 0.000 1.209 19 H CB 1.392 31.131 29.762 -0.038 0.000 1.445 19 H HN 0.458 nan 8.280 nan 0.000 0.488 20 T N 3.508 118.114 114.554 0.087 0.000 2.786 20 T HA 0.488 4.838 4.350 0.001 0.000 0.283 20 T C -0.372 174.216 174.700 -0.187 0.000 0.992 20 T CA -0.847 61.231 62.100 -0.036 0.000 0.954 20 T CB 0.906 69.783 68.868 0.014 0.000 0.934 20 T HN 0.856 nan 8.240 nan 0.000 0.440 21 S N 2.129 117.669 115.700 -0.266 0.000 2.689 21 S HA 0.915 5.385 4.470 0.001 0.000 0.306 21 S C -1.110 173.300 174.600 -0.318 0.000 1.104 21 S CA -0.854 57.295 58.200 -0.085 0.000 0.973 21 S CB 1.081 64.416 63.200 0.226 0.000 1.121 21 S HN 0.435 nan 8.310 nan 0.000 0.523 22 F N -0.386 119.727 119.950 0.272 0.000 2.620 22 F HA 0.763 5.291 4.527 0.001 0.000 0.320 22 F C 0.361 175.968 175.800 -0.321 0.000 1.069 22 F CA -0.678 57.377 58.000 0.091 0.000 0.953 22 F CB 1.799 40.825 39.000 0.043 0.000 1.322 22 F HN 0.526 nan 8.300 nan 0.000 0.479 23 E N 0.482 120.560 120.200 -0.203 0.000 2.375 23 E HA 0.183 4.533 4.350 0.001 0.000 0.280 23 E C -1.735 174.778 176.600 -0.145 0.000 0.972 23 E CA -0.818 55.322 56.400 -0.433 0.000 0.782 23 E CB 2.763 31.836 29.700 -1.046 0.000 1.229 23 E HN 0.590 nan 8.360 nan 0.000 0.439 24 E N 1.472 121.605 120.200 -0.111 0.000 2.194 24 E HA 0.359 4.710 4.350 0.001 0.000 0.284 24 E C -1.322 175.271 176.600 -0.011 0.000 1.035 24 E CA -0.325 56.058 56.400 -0.028 0.000 0.836 24 E CB 0.888 30.574 29.700 -0.024 0.000 1.070 24 E HN 0.140 nan 8.360 nan 0.000 0.401 25 V N 5.352 125.300 119.914 0.056 0.000 2.628 25 V HA 0.260 4.380 4.120 0.001 0.000 0.306 25 V C -0.319 175.864 176.094 0.149 0.000 1.045 25 V CA -1.260 61.097 62.300 0.096 0.000 0.905 25 V CB 1.810 33.701 31.823 0.113 0.000 0.997 25 V HN 0.871 nan 8.190 nan 0.000 0.436 26 N N 3.649 122.420 118.700 0.120 0.000 2.291 26 N HA -0.047 4.694 4.740 0.001 0.000 0.281 26 N C 1.162 176.730 175.510 0.096 0.000 1.388 26 N CA 1.031 54.137 53.050 0.094 0.000 0.920 26 N CB 0.184 38.718 38.487 0.079 0.000 1.276 26 N HN 1.260 nan 8.380 nan 0.000 0.493 27 G N 1.820 110.633 108.800 0.022 0.000 2.267 27 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 27 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 27 G C 0.539 175.335 174.900 -0.172 0.000 0.998 27 G CA 0.284 45.328 45.100 -0.093 0.000 0.620 27 G HN 0.631 nan 8.290 nan 0.000 0.529 28 W N 0.849 122.144 121.300 -0.008 0.000 2.640 28 W HA 0.421 5.081 4.660 0.000 0.000 0.268 28 W C 1.897 178.417 176.519 0.002 0.000 1.263 28 W CA 1.902 59.246 57.345 -0.003 0.000 1.344 28 W CB 0.201 29.656 29.460 -0.008 0.000 1.093 28 W HN 1.173 nan 8.180 nan 0.000 0.603 29 G N 0.231 109.149 108.800 0.197 0.000 2.508 29 G HA2 -0.222 3.738 3.960 0.001 0.000 0.220 29 G HA3 -0.222 3.738 3.960 0.001 0.000 0.220 29 G C -0.497 174.484 174.900 0.134 0.000 1.287 29 G CA -0.392 44.782 45.100 0.123 0.000 0.916 29 G HN 0.535 nan 8.290 nan 0.000 0.574 30 V N -1.293 118.686 119.914 0.108 0.000 2.405 30 V HA 0.640 4.761 4.120 0.001 0.000 0.264 30 V C 0.717 176.926 176.094 0.192 0.000 1.048 30 V CA -0.573 61.797 62.300 0.116 0.000 0.966 30 V CB 0.829 32.692 31.823 0.067 0.000 1.015 30 V HN 1.196 nan 8.190 nan 0.000 0.477 31 V N 8.430 128.447 119.914 0.173 0.000 2.439 31 V HA 0.468 4.589 4.120 0.001 0.000 0.282 31 V C -1.702 174.524 176.094 0.220 0.000 1.039 31 V CA -1.424 60.968 62.300 0.152 0.000 0.913 31 V CB 1.637 33.455 31.823 -0.009 0.000 0.983 31 V HN 0.871 nan 8.190 nan 0.000 0.460 32 P HA 0.404 nan 4.420 nan 0.000 0.281 32 P C -1.302 175.905 177.300 -0.156 0.000 1.249 32 P CA -0.782 62.262 63.100 -0.093 0.000 0.810 32 P CB 1.637 33.294 31.700 -0.072 0.000 1.008 33 K N 1.858 122.073 120.400 -0.309 0.000 2.507 33 K HA 0.373 4.693 4.320 0.001 0.000 0.252 33 K C -1.281 175.087 176.600 -0.386 0.000 0.943 33 K CA -0.582 55.497 56.287 -0.346 0.000 0.808 33 K CB 0.439 32.781 32.500 -0.262 0.000 1.142 33 K HN 0.510 nan 8.250 nan 0.000 0.426 34 H N 1.255 120.187 119.070 -0.230 0.000 2.463 34 H HA 0.711 5.268 4.556 0.001 0.000 0.332 34 H C 0.223 175.421 175.328 -0.217 0.000 1.127 34 H CA -0.974 54.950 56.048 -0.207 0.000 1.238 34 H CB 2.033 31.738 29.762 -0.096 0.000 1.478 34 H HN 0.792 nan 8.280 nan 0.000 0.499 35 G N 1.255 109.711 108.800 -0.574 0.000 2.766 35 G HA2 0.606 4.567 3.960 0.001 0.000 0.288 35 G HA3 0.606 4.567 3.960 0.001 0.000 0.288 35 G C -1.593 172.662 174.900 -1.076 0.000 1.408 35 G CA -0.841 43.625 45.100 -1.057 0.000 0.852 35 G HN 0.449 nan 8.290 nan 0.000 0.487 36 L N -0.941 119.844 121.223 -0.729 0.000 2.327 36 L HA 0.761 5.102 4.340 0.001 0.000 0.258 36 L C -0.888 175.973 176.870 -0.016 0.000 1.024 36 L CA -1.230 53.440 54.840 -0.283 0.000 0.825 36 L CB 2.484 44.365 42.059 -0.297 0.000 1.386 36 L HN 0.271 nan 8.230 nan 0.000 0.417 37 V N 1.827 121.740 119.914 -0.001 0.000 2.482 37 V HA 0.381 4.502 4.120 0.001 0.000 0.295 37 V C -0.463 175.559 176.094 -0.121 0.000 1.026 37 V CA -0.575 61.627 62.300 -0.164 0.000 0.856 37 V CB 2.139 33.666 31.823 -0.495 0.000 1.001 37 V HN 0.401 nan 8.190 nan 0.000 0.424 38 V N 6.420 126.272 119.914 -0.103 0.000 2.370 38 V HA 0.464 4.584 4.120 0.001 0.000 0.283 38 V C -0.005 176.073 176.094 -0.028 0.000 1.023 38 V CA -0.512 61.761 62.300 -0.046 0.000 0.857 38 V CB 1.627 33.415 31.823 -0.059 0.000 0.985 38 V HN 0.625 nan 8.190 nan 0.000 0.443 39 L N 5.308 126.509 121.223 -0.037 0.000 2.292 39 L HA 0.577 4.917 4.340 0.001 0.000 0.284 39 L C -0.479 176.428 176.870 0.062 0.000 1.065 39 L CA -0.526 54.285 54.840 -0.049 0.000 0.806 39 L CB 1.595 43.577 42.059 -0.128 0.000 1.175 39 L HN 0.379 nan 8.230 nan 0.000 0.431 40 V N 3.556 123.555 119.914 0.143 0.000 2.454 40 V HA 0.204 4.324 4.120 0.001 0.000 0.267 40 V C -0.456 175.740 176.094 0.170 0.000 0.993 40 V CA -0.790 61.596 62.300 0.144 0.000 0.836 40 V CB 0.653 32.584 31.823 0.180 0.000 1.055 40 V HN 0.905 nan 8.190 nan 0.000 0.452 41 N N 3.640 122.436 118.700 0.159 0.000 2.586 41 N HA -0.267 4.473 4.740 0.001 0.000 0.282 41 N C 0.998 176.616 175.510 0.180 0.000 1.171 41 N CA 0.977 54.118 53.050 0.152 0.000 0.733 41 N CB -0.478 38.066 38.487 0.096 0.000 0.910 41 N HN 1.568 nan 8.380 nan 0.000 0.548 42 A N -0.558 122.431 122.820 0.282 0.000 2.945 42 A HA -0.299 4.022 4.320 0.001 0.000 0.263 42 A C 0.153 177.904 177.584 0.278 0.000 1.293 42 A CA 1.928 54.093 52.037 0.212 0.000 0.944 42 A CB -1.282 17.733 19.000 0.026 0.000 1.093 42 A HN 0.680 nan 8.150 nan 0.000 0.786 43 E N -0.915 119.460 120.200 0.291 0.000 2.248 43 E HA 0.658 5.008 4.350 0.001 0.000 0.267 43 E C -0.283 176.359 176.600 0.069 0.000 0.877 43 E CA -0.031 56.448 56.400 0.132 0.000 0.759 43 E CB 2.031 31.791 29.700 0.099 0.000 1.182 43 E HN 1.005 nan 8.360 nan 0.000 0.418 44 A N 2.851 125.599 122.820 -0.119 0.000 2.342 44 A HA 0.663 4.983 4.320 0.001 0.000 0.323 44 A C -1.642 175.714 177.584 -0.381 0.000 1.125 44 A CA -0.510 51.388 52.037 -0.232 0.000 0.785 44 A CB 0.566 19.377 19.000 -0.315 0.000 1.221 44 A HN 0.554 nan 8.150 nan 0.000 0.463 45 Y N 1.274 121.466 120.300 -0.180 0.000 2.376 45 Y HA 0.526 5.076 4.550 0.001 0.000 0.340 45 Y C -0.445 175.362 175.900 -0.155 0.000 0.965 45 Y CA -0.753 57.274 58.100 -0.121 0.000 1.078 45 Y CB 1.846 40.247 38.460 -0.098 0.000 1.193 45 Y HN 0.497 nan 8.280 nan 0.000 0.452 46 L N 4.998 126.237 121.223 0.026 0.000 2.276 46 L HA 0.336 4.677 4.340 0.001 0.000 0.286 46 L C -0.546 176.338 176.870 0.023 0.000 1.061 46 L CA -0.237 54.596 54.840 -0.011 0.000 0.807 46 L CB 0.490 42.533 42.059 -0.027 0.000 1.177 46 L HN 0.431 nan 8.230 nan 0.000 0.429 47 I N 3.381 123.925 120.570 -0.043 0.000 2.337 47 I HA 0.331 4.502 4.170 0.001 0.000 0.285 47 I C -0.436 175.560 176.117 -0.200 0.000 1.041 47 I CA -0.432 60.759 61.300 -0.181 0.000 1.199 47 I CB 0.063 37.812 38.000 -0.418 0.000 1.370 47 I HN 0.573 nan 8.210 nan 0.000 0.470 48 D N 2.533 122.913 120.400 -0.033 0.000 10.770 48 D HA -0.128 4.512 4.640 0.001 0.000 0.340 48 D C 0.107 176.471 176.300 0.107 0.000 3.132 48 D CA 0.899 54.924 54.000 0.042 0.000 2.696 48 D CB 0.305 41.101 40.800 -0.008 0.000 1.209 48 D HN 0.772 nan 8.370 nan 0.000 0.941 49 T N -1.330 113.261 114.554 0.061 0.000 2.950 49 T HA 0.823 5.174 4.350 0.001 0.000 0.288 49 T C -2.667 172.021 174.700 -0.020 0.000 1.035 49 T CA -1.778 60.321 62.100 -0.001 0.000 1.028 49 T CB 2.256 71.133 68.868 0.015 0.000 1.109 49 T HN 0.030 nan 8.240 nan 0.000 0.514 50 P HA 0.251 nan 4.420 nan 0.000 0.275 50 P C 0.379 177.655 177.300 -0.041 0.000 1.270 50 P CA -0.525 62.547 63.100 -0.047 0.000 0.791 50 P CB 0.242 31.937 31.700 -0.007 0.000 1.089 51 F N -1.425 118.544 119.950 0.031 0.000 2.134 51 F HA -0.098 4.430 4.527 0.001 0.000 0.299 51 F C 1.742 177.555 175.800 0.021 0.000 1.097 51 F CA 1.490 59.509 58.000 0.031 0.000 1.264 51 F CB -0.979 38.041 39.000 0.034 0.000 1.001 51 F HN 0.241 nan 8.300 nan 0.000 0.479 52 T N -3.010 111.673 114.554 0.215 0.000 2.948 52 T HA 0.698 5.049 4.350 0.001 0.000 0.285 52 T C 1.055 175.763 174.700 0.014 0.000 1.019 52 T CA -0.408 61.754 62.100 0.102 0.000 1.013 52 T CB 1.769 70.681 68.868 0.073 0.000 1.117 52 T HN 0.038 nan 8.240 nan 0.000 0.533 53 A N 0.581 123.393 122.820 -0.012 0.000 1.930 53 A HA 0.026 4.346 4.320 0.001 0.000 0.217 53 A C 2.285 179.653 177.584 -0.360 0.000 1.175 53 A CA 1.746 53.706 52.037 -0.130 0.000 0.627 53 A CB -0.926 18.072 19.000 -0.003 0.000 0.815 53 A HN 0.990 nan 8.150 nan 0.000 0.443 54 K N -0.241 120.038 120.400 -0.202 0.000 2.001 54 K HA -0.256 4.064 4.320 0.001 0.000 0.214 54 K C 1.327 177.799 176.600 -0.212 0.000 1.050 54 K CA 2.082 58.250 56.287 -0.198 0.000 0.934 54 K CB -0.313 32.140 32.500 -0.078 0.000 0.718 54 K HN 0.343 nan 8.250 nan 0.000 0.443 55 D N -0.220 120.108 120.400 -0.119 0.000 2.178 55 D HA -0.090 4.550 4.640 0.001 0.000 0.202 55 D C 1.819 178.019 176.300 -0.167 0.000 0.974 55 D CA 1.257 55.203 54.000 -0.090 0.000 0.841 55 D CB -0.329 40.476 40.800 0.008 0.000 0.953 55 D HN 0.325 nan 8.370 nan 0.000 0.478 56 T N 0.723 115.140 114.554 -0.228 0.000 2.746 56 T HA -0.150 4.201 4.350 0.001 0.000 0.267 56 T C 1.711 176.158 174.700 -0.422 0.000 1.039 56 T CA 0.996 62.946 62.100 -0.250 0.000 1.142 56 T CB 0.023 68.796 68.868 -0.158 0.000 0.866 56 T HN 0.143 nan 8.240 nan 0.000 0.444 57 E N 1.593 121.304 120.200 -0.815 0.000 2.077 57 E HA -0.148 4.202 4.350 0.001 0.000 0.193 57 E C 2.203 178.605 176.600 -0.331 0.000 0.989 57 E CA 1.284 57.078 56.400 -1.009 0.000 0.800 57 E CB -0.173 28.845 29.700 -1.136 0.000 0.746 57 E HN 0.431 nan 8.360 nan 0.000 0.452 58 K N 0.118 120.384 120.400 -0.223 0.000 2.026 58 K HA -0.170 4.150 4.320 0.001 0.000 0.208 58 K C 2.446 179.057 176.600 0.020 0.000 1.048 58 K CA 1.264 57.514 56.287 -0.062 0.000 0.929 58 K CB -0.270 32.202 32.500 -0.048 0.000 0.713 58 K HN 0.093 nan 8.250 nan 0.000 0.439 59 L N 1.014 122.222 121.223 -0.026 0.000 1.989 59 L HA -0.174 4.167 4.340 0.001 0.000 0.211 59 L C 2.074 179.077 176.870 0.222 0.000 1.071 59 L CA 1.546 56.416 54.840 0.051 0.000 0.749 59 L CB -0.605 41.392 42.059 -0.104 0.000 0.890 59 L HN 0.017 nan 8.230 nan 0.000 0.431 60 V N -0.702 119.294 119.914 0.136 0.000 2.343 60 V HA -0.312 3.809 4.120 0.001 0.000 0.247 60 V C 2.473 178.723 176.094 0.260 0.000 1.051 60 V CA 2.245 64.680 62.300 0.224 0.000 1.036 60 V CB -0.896 31.083 31.823 0.259 0.000 0.654 60 V HN 0.576 nan 8.190 nan 0.000 0.451 61 T N -1.766 112.904 114.554 0.193 0.000 2.821 61 T HA -0.239 4.111 4.350 0.001 0.000 0.267 61 T C 1.415 176.206 174.700 0.152 0.000 1.046 61 T CA 1.611 63.806 62.100 0.158 0.000 1.139 61 T CB -0.365 68.567 68.868 0.107 0.000 0.871 61 T HN 0.689 nan 8.240 nan 0.000 0.454 62 W N 0.853 122.140 121.300 -0.022 0.000 2.321 62 W HA -0.133 4.527 4.660 0.001 0.000 0.306 62 W C 1.449 177.810 176.519 -0.264 0.000 1.217 62 W CA 1.148 58.392 57.345 -0.169 0.000 1.257 62 W CB -0.429 28.870 29.460 -0.269 0.000 1.145 62 W HN 0.213 nan 8.180 nan 0.000 0.509 63 F N -1.483 118.612 119.950 0.241 0.000 2.335 63 F HA -0.087 4.440 4.527 0.001 0.000 0.296 63 F C 2.174 178.052 175.800 0.130 0.000 1.091 63 F CA 1.149 59.252 58.000 0.172 0.000 1.399 63 F CB -1.046 38.054 39.000 0.168 0.000 1.067 63 F HN -0.363 nan 8.300 nan 0.000 0.520 64 V N 0.002 120.060 119.914 0.240 0.000 2.427 64 V HA -0.237 3.883 4.120 0.001 0.000 0.248 64 V C 1.846 177.953 176.094 0.021 0.000 1.051 64 V CA 1.758 64.138 62.300 0.133 0.000 1.048 64 V CB -0.516 31.379 31.823 0.119 0.000 0.666 64 V HN 0.310 nan 8.190 nan 0.000 0.456 65 E N -0.266 119.912 120.200 -0.037 0.000 2.515 65 E HA -0.095 4.255 4.350 0.001 0.000 0.201 65 E C 1.764 178.251 176.600 -0.188 0.000 1.071 65 E CA 0.332 56.664 56.400 -0.113 0.000 0.880 65 E CB -0.033 29.582 29.700 -0.142 0.000 0.828 65 E HN 0.518 nan 8.360 nan 0.000 0.540 66 R N -0.799 119.591 120.500 -0.185 0.000 2.472 66 R HA 0.121 4.462 4.340 0.001 0.000 0.279 66 R C 0.858 177.006 176.300 -0.253 0.000 0.953 66 R CA 0.420 56.389 56.100 -0.219 0.000 1.088 66 R CB 1.096 31.228 30.300 -0.281 0.000 1.197 66 R HN 0.206 nan 8.270 nan 0.000 0.536 67 G N 0.117 108.787 108.800 -0.216 0.000 2.176 67 G HA2 -0.286 3.675 3.960 0.001 0.000 0.232 67 G HA3 -0.286 3.675 3.960 0.001 0.000 0.232 67 G C -0.259 174.415 174.900 -0.375 0.000 0.986 67 G CA -0.334 44.573 45.100 -0.321 0.000 0.643 67 G HN 0.235 nan 8.290 nan 0.000 0.522 68 Y N 0.668 120.992 120.300 0.041 0.000 2.320 68 Y HA 0.584 5.134 4.550 0.001 0.000 0.324 68 Y C 0.753 176.672 175.900 0.032 0.000 1.190 68 Y CA -0.428 57.705 58.100 0.056 0.000 1.215 68 Y CB 1.120 39.653 38.460 0.120 0.000 1.221 68 Y HN 0.133 nan 8.280 nan 0.000 0.486 69 K N 3.685 124.166 120.400 0.135 0.000 2.253 69 K HA 0.329 4.650 4.320 0.001 0.000 0.277 69 K C -0.974 175.626 176.600 0.001 0.000 1.053 69 K CA -0.585 55.734 56.287 0.053 0.000 0.892 69 K CB 0.383 32.893 32.500 0.015 0.000 1.102 69 K HN 0.559 nan 8.250 nan 0.000 0.469 70 I N 5.563 126.135 120.570 0.004 0.000 2.574 70 I HA -0.044 4.126 4.170 0.001 0.000 0.291 70 I C 1.131 177.168 176.117 -0.134 0.000 1.131 70 I CA 0.419 61.680 61.300 -0.064 0.000 1.352 70 I CB 0.417 38.427 38.000 0.017 0.000 1.431 70 I HN 0.697 nan 8.210 nan 0.000 0.543 71 K N 4.074 124.275 120.400 -0.333 0.000 2.418 71 K HA 0.194 4.515 4.320 0.001 0.000 0.195 71 K C 0.803 177.297 176.600 -0.177 0.000 1.035 71 K CA 0.234 56.306 56.287 -0.358 0.000 1.003 71 K CB 0.458 32.498 32.500 -0.767 0.000 0.793 71 K HN 0.912 nan 8.250 nan 0.000 0.494 72 G N -0.180 108.544 108.800 -0.128 0.000 2.369 72 G HA2 0.017 3.977 3.960 0.001 0.000 0.307 72 G HA3 0.017 3.977 3.960 0.001 0.000 0.307 72 G C -1.435 173.568 174.900 0.171 0.000 1.327 72 G CA -0.351 44.829 45.100 0.134 0.000 0.963 72 G HN 0.100 nan 8.290 nan 0.000 0.590 73 S N -0.718 115.147 115.700 0.275 0.000 2.548 73 S HA 0.814 5.285 4.470 0.001 0.000 0.286 73 S C -0.772 174.025 174.600 0.327 0.000 1.098 73 S CA -0.873 57.462 58.200 0.226 0.000 0.930 73 S CB 2.280 65.566 63.200 0.142 0.000 1.070 73 S HN 1.671 nan 8.310 nan 0.000 0.480 74 I N 1.903 122.616 120.570 0.237 0.000 2.498 74 I HA 0.550 4.720 4.170 0.001 0.000 0.290 74 I C -1.003 175.235 176.117 0.203 0.000 1.032 74 I CA -0.395 61.065 61.300 0.267 0.000 1.073 74 I CB 2.005 40.119 38.000 0.189 0.000 1.251 74 I HN 0.843 nan 8.210 nan 0.000 0.426 75 S N 4.652 120.485 115.700 0.221 0.000 2.462 75 S HA 0.225 4.695 4.470 0.001 0.000 0.294 75 S C 1.140 175.883 174.600 0.239 0.000 1.144 75 S CA -0.400 57.914 58.200 0.190 0.000 1.088 75 S CB 1.589 64.872 63.200 0.137 0.000 1.009 75 S HN 0.743 nan 8.310 nan 0.000 0.484 76 S N 1.689 117.567 115.700 0.297 0.000 2.423 76 S HA -0.056 4.414 4.470 0.001 0.000 0.231 76 S C 0.616 175.429 174.600 0.355 0.000 1.014 76 S CA 0.724 59.128 58.200 0.339 0.000 0.965 76 S CB -0.447 62.998 63.200 0.409 0.000 0.785 76 S HN 0.943 nan 8.310 nan 0.000 0.495 77 H N -1.211 117.937 119.070 0.131 0.000 2.932 77 H HA 0.255 4.811 4.556 0.001 0.000 0.307 77 H C 0.236 175.636 175.328 0.120 0.000 1.391 77 H CA -0.671 55.444 56.048 0.110 0.000 1.130 77 H CB -0.245 29.568 29.762 0.085 0.000 1.836 77 H HN 0.103 nan 8.280 nan 0.000 0.522 78 F N 0.460 120.239 119.950 -0.284 0.000 2.325 78 F HA 0.207 4.734 4.527 0.000 0.000 0.299 78 F C 0.668 176.309 175.800 -0.265 0.000 1.090 78 F CA 0.196 58.042 58.000 -0.258 0.000 1.392 78 F CB -1.170 37.737 39.000 -0.154 0.000 1.053 78 F HN 0.498 nan 8.300 nan 0.000 0.521 79 H N 1.191 119.507 119.070 -1.256 0.000 3.016 79 H HA -0.011 4.545 4.556 0.001 0.000 0.345 79 H C 1.693 176.771 175.328 -0.418 0.000 1.066 79 H CA 0.100 55.624 56.048 -0.873 0.000 1.390 79 H CB 0.782 30.167 29.762 -0.627 0.000 1.344 79 H HN 0.334 nan 8.280 nan 0.000 0.605 80 S N 1.271 116.930 115.700 -0.069 0.000 2.493 80 S HA -0.194 4.276 4.470 0.001 0.000 0.243 80 S C 1.343 175.930 174.600 -0.023 0.000 0.991 80 S CA 1.221 59.426 58.200 0.009 0.000 0.957 80 S CB -0.060 63.194 63.200 0.091 0.000 0.756 80 S HN 0.823 nan 8.310 nan 0.000 0.521 81 D N 0.754 121.107 120.400 -0.079 0.000 2.363 81 D HA 0.078 4.718 4.640 0.001 0.000 0.220 81 D C 1.192 177.322 176.300 -0.283 0.000 0.994 81 D CA 0.533 54.270 54.000 -0.438 0.000 0.890 81 D CB -0.229 40.385 40.800 -0.311 0.000 0.906 81 D HN 0.474 nan 8.370 nan 0.000 0.530 82 S N -1.028 114.612 115.700 -0.099 0.000 2.575 82 S HA 0.009 4.480 4.470 0.001 0.000 0.230 82 S C 1.605 176.209 174.600 0.006 0.000 1.062 82 S CA 0.503 58.708 58.200 0.008 0.000 0.913 82 S CB 0.723 64.005 63.200 0.138 0.000 0.837 82 S HN 0.526 nan 8.310 nan 0.000 0.487 83 T N -1.016 113.525 114.554 -0.022 0.000 3.044 83 T HA 0.251 4.601 4.350 0.001 0.000 0.260 83 T C 1.818 176.541 174.700 0.038 0.000 1.019 83 T CA 0.575 62.687 62.100 0.020 0.000 0.921 83 T CB 0.218 69.100 68.868 0.024 0.000 1.053 83 T HN 0.220 nan 8.240 nan 0.000 0.533 84 G N 1.517 110.334 108.800 0.029 0.000 2.499 84 G HA2 0.051 4.011 3.960 0.001 0.000 0.221 84 G HA3 0.051 4.011 3.960 0.001 0.000 0.221 84 G C 1.325 176.277 174.900 0.086 0.000 1.109 84 G CA 0.566 45.708 45.100 0.070 0.000 0.749 84 G HN 0.663 nan 8.290 nan 0.000 0.568 85 G N -0.198 108.650 108.800 0.079 0.000 3.126 85 G HA2 0.239 4.199 3.960 0.001 0.000 0.224 85 G HA3 0.239 4.199 3.960 0.001 0.000 0.224 85 G C 1.456 176.457 174.900 0.168 0.000 1.142 85 G CA -0.158 45.016 45.100 0.123 0.000 0.759 85 G HN 0.399 nan 8.290 nan 0.000 0.550 86 I N 0.300 120.940 120.570 0.117 0.000 2.226 86 I HA -0.183 3.988 4.170 0.001 0.000 0.245 86 I C 2.600 178.776 176.117 0.098 0.000 1.100 86 I CA 1.237 62.596 61.300 0.097 0.000 1.374 86 I CB -0.021 38.017 38.000 0.063 0.000 1.057 86 I HN 0.236 nan 8.210 nan 0.000 0.413 87 E N 0.042 120.307 120.200 0.109 0.000 2.049 87 E HA -0.309 4.041 4.350 0.001 0.000 0.198 87 E C 1.971 178.645 176.600 0.124 0.000 1.007 87 E CA 2.009 58.469 56.400 0.099 0.000 0.809 87 E CB -0.218 29.547 29.700 0.109 0.000 0.749 87 E HN 0.499 nan 8.360 nan 0.000 0.450 88 W N 0.949 122.258 121.300 0.015 0.000 2.354 88 W HA -0.157 4.504 4.660 0.000 0.000 0.315 88 W C 1.878 178.402 176.519 0.009 0.000 1.206 88 W CA 1.430 58.784 57.345 0.014 0.000 1.290 88 W CB -0.390 29.082 29.460 0.020 0.000 1.152 88 W HN 0.032 nan 8.180 nan 0.000 0.489 89 L N 0.761 122.091 121.223 0.178 0.000 2.042 89 L HA -0.315 4.026 4.340 0.001 0.000 0.210 89 L C 2.245 179.032 176.870 -0.140 0.000 1.076 89 L CA 1.661 56.501 54.840 -0.000 0.000 0.749 89 L CB -1.211 40.925 42.059 0.127 0.000 0.893 89 L HN 0.037 nan 8.230 nan 0.000 0.432 90 N N -0.151 118.500 118.700 -0.081 0.000 2.120 90 N HA -0.168 4.572 4.740 0.001 0.000 0.188 90 N C 2.067 177.489 175.510 -0.147 0.000 1.024 90 N CA 1.727 54.720 53.050 -0.096 0.000 0.852 90 N CB -0.431 38.022 38.487 -0.056 0.000 1.003 90 N HN 0.386 nan 8.380 nan 0.000 0.424 91 S N -0.293 115.292 115.700 -0.191 0.000 2.507 91 S HA 0.047 4.518 4.470 0.001 0.000 0.235 91 S C 1.334 175.749 174.600 -0.308 0.000 0.988 91 S CA 0.527 58.596 58.200 -0.218 0.000 0.944 91 S CB 0.121 63.194 63.200 -0.211 0.000 0.762 91 S HN 0.079 nan 8.310 nan 0.000 0.526 92 R N 0.761 121.009 120.500 -0.419 0.000 2.468 92 R HA 0.376 4.717 4.340 0.001 0.000 0.280 92 R C 0.381 176.533 176.300 -0.247 0.000 0.963 92 R CA 0.223 56.068 56.100 -0.426 0.000 1.083 92 R CB -0.770 29.079 30.300 -0.751 0.000 1.200 92 R HN 0.413 nan 8.270 nan 0.000 0.541 93 S N 0.728 116.317 115.700 -0.185 0.000 3.587 93 S HA -0.167 4.304 4.470 0.001 0.000 0.337 93 S C 0.297 174.840 174.600 -0.095 0.000 1.119 93 S CA 0.533 58.662 58.200 -0.118 0.000 0.976 93 S CB -1.441 61.703 63.200 -0.093 0.000 0.922 93 S HN 0.346 nan 8.310 nan 0.000 0.503 94 I N 1.676 122.185 120.570 -0.102 0.000 2.315 94 I HA 0.272 4.442 4.170 0.001 0.000 0.291 94 I C -2.119 173.976 176.117 -0.035 0.000 1.006 94 I CA -2.498 58.771 61.300 -0.051 0.000 1.265 94 I CB 1.098 39.081 38.000 -0.027 0.000 1.387 94 I HN -0.106 nan 8.210 nan 0.000 0.475 95 P HA -0.014 nan 4.420 nan 0.000 0.261 95 P C -0.550 176.717 177.300 -0.055 0.000 1.183 95 P CA 0.198 63.256 63.100 -0.070 0.000 0.761 95 P CB 0.276 31.993 31.700 0.029 0.000 0.785 96 T N 0.954 115.390 114.554 -0.197 0.000 2.856 96 T HA 0.661 5.011 4.350 0.001 0.000 0.283 96 T C -1.044 173.504 174.700 -0.254 0.000 1.008 96 T CA -0.691 61.367 62.100 -0.070 0.000 0.997 96 T CB 0.864 69.721 68.868 -0.019 0.000 0.992 96 T HN 0.125 nan 8.240 nan 0.000 0.454 97 Y N 0.235 120.604 120.300 0.114 0.000 2.477 97 Y HA 0.762 5.312 4.550 0.001 0.000 0.347 97 Y C 0.112 176.096 175.900 0.139 0.000 0.981 97 Y CA -0.959 57.232 58.100 0.152 0.000 1.033 97 Y CB 2.446 41.054 38.460 0.246 0.000 1.245 97 Y HN 1.214 nan 8.280 nan 0.000 0.455 98 A N 0.984 123.912 122.820 0.179 0.000 2.589 98 A HA 0.647 4.968 4.320 0.001 0.000 0.296 98 A C -0.578 176.663 177.584 -0.571 0.000 1.062 98 A CA -0.641 51.372 52.037 -0.040 0.000 0.686 98 A CB 0.929 19.897 19.000 -0.054 0.000 1.282 98 A HN 0.845 nan 8.150 nan 0.000 0.404 99 S N 0.181 115.323 115.700 -0.930 0.000 2.589 99 S HA 0.168 4.639 4.470 0.001 0.000 0.265 99 S C 0.916 175.076 174.600 -0.733 0.000 1.342 99 S CA 0.791 58.132 58.200 -1.431 0.000 1.005 99 S CB 0.849 63.459 63.200 -0.983 0.000 0.909 99 S HN 0.926 nan 8.310 nan 0.000 0.555 100 E N 0.735 120.555 120.200 -0.634 0.000 2.118 100 E HA -0.145 4.206 4.350 0.001 0.000 0.195 100 E C 1.689 178.093 176.600 -0.326 0.000 0.992 100 E CA 1.264 57.434 56.400 -0.383 0.000 0.804 100 E CB -0.287 29.233 29.700 -0.300 0.000 0.741 100 E HN 0.784 nan 8.360 nan 0.000 0.458 101 L N 0.130 121.131 121.223 -0.370 0.000 2.093 101 L HA -0.119 4.221 4.340 0.001 0.000 0.208 101 L C 2.552 179.253 176.870 -0.281 0.000 1.085 101 L CA 1.314 55.968 54.840 -0.310 0.000 0.755 101 L CB -0.476 41.377 42.059 -0.343 0.000 0.904 101 L HN 0.194 nan 8.230 nan 0.000 0.435 102 T N -0.540 113.851 114.554 -0.273 0.000 2.777 102 T HA -0.104 4.247 4.350 0.001 0.000 0.266 102 T C 1.744 176.347 174.700 -0.162 0.000 1.040 102 T CA 1.125 63.121 62.100 -0.172 0.000 1.141 102 T CB -0.163 68.637 68.868 -0.113 0.000 0.868 102 T HN 0.267 nan 8.240 nan 0.000 0.444 103 N N 0.989 119.576 118.700 -0.188 0.000 2.244 103 N HA -0.074 4.666 4.740 0.001 0.000 0.183 103 N C 1.907 177.328 175.510 -0.149 0.000 1.016 103 N CA 0.652 53.614 53.050 -0.146 0.000 0.866 103 N CB -0.249 38.146 38.487 -0.153 0.000 0.980 103 N HN 0.406 nan 8.380 nan 0.000 0.430 104 E N 1.238 121.328 120.200 -0.185 0.000 2.072 104 E HA -0.085 4.266 4.350 0.001 0.000 0.191 104 E C 2.044 178.515 176.600 -0.215 0.000 0.985 104 E CA 0.579 56.872 56.400 -0.178 0.000 0.801 104 E CB -0.106 29.484 29.700 -0.184 0.000 0.750 104 E HN 0.313 nan 8.360 nan 0.000 0.452 105 L N 0.384 121.420 121.223 -0.312 0.000 2.056 105 L HA -0.137 4.204 4.340 0.001 0.000 0.207 105 L C 2.763 179.424 176.870 -0.348 0.000 1.078 105 L CA 0.603 55.138 54.840 -0.509 0.000 0.749 105 L CB -0.314 41.143 42.059 -1.003 0.000 0.901 105 L HN 0.134 nan 8.230 nan 0.000 0.433 106 L N -0.148 120.974 121.223 -0.169 0.000 2.012 106 L HA -0.276 4.064 4.340 0.001 0.000 0.210 106 L C 2.716 179.573 176.870 -0.021 0.000 1.073 106 L CA 1.516 56.353 54.840 -0.004 0.000 0.748 106 L CB -0.499 41.571 42.059 0.017 0.000 0.891 106 L HN 0.262 nan 8.230 nan 0.000 0.431 107 K N 0.565 120.928 120.400 -0.061 0.000 2.032 107 K HA -0.223 4.097 4.320 0.001 0.000 0.209 107 K C 2.125 178.699 176.600 -0.044 0.000 1.048 107 K CA 1.545 57.803 56.287 -0.048 0.000 0.927 107 K CB 0.021 32.483 32.500 -0.064 0.000 0.712 107 K HN 0.165 nan 8.250 nan 0.000 0.441 108 K N 0.090 120.446 120.400 -0.074 0.000 2.209 108 K HA -0.143 4.177 4.320 0.001 0.000 0.204 108 K C 1.113 177.699 176.600 -0.025 0.000 1.048 108 K CA 1.395 57.644 56.287 -0.063 0.000 0.940 108 K CB -0.001 32.438 32.500 -0.103 0.000 0.729 108 K HN 0.176 nan 8.250 nan 0.000 0.451 109 D N -0.587 119.813 120.400 0.000 0.000 2.328 109 D HA 0.063 4.704 4.640 0.001 0.000 0.221 109 D C 0.104 176.442 176.300 0.062 0.000 1.072 109 D CA 0.302 54.343 54.000 0.069 0.000 0.850 109 D CB 0.338 41.248 40.800 0.184 0.000 0.922 109 D HN 0.279 nan 8.370 nan 0.000 0.516 110 G N 1.678 110.498 108.800 0.032 0.000 2.298 110 G HA2 -0.237 3.723 3.960 0.001 0.000 0.287 110 G HA3 -0.237 3.723 3.960 0.001 0.000 0.287 110 G C -0.149 174.776 174.900 0.041 0.000 1.075 110 G CA 0.106 45.223 45.100 0.029 0.000 0.960 110 G HN 0.137 nan 8.290 nan 0.000 0.502 111 K N -0.529 119.897 120.400 0.043 0.000 2.375 111 K HA 0.626 4.946 4.320 0.001 0.000 0.249 111 K C 0.439 177.058 176.600 0.031 0.000 0.942 111 K CA -0.968 55.350 56.287 0.052 0.000 0.806 111 K CB 2.344 34.896 32.500 0.085 0.000 1.227 111 K HN 0.113 nan 8.250 nan 0.000 0.430 112 V N 2.787 122.720 119.914 0.031 0.000 2.740 112 V HA -0.013 4.108 4.120 0.001 0.000 0.303 112 V C 0.633 176.732 176.094 0.009 0.000 1.054 112 V CA 0.002 62.311 62.300 0.016 0.000 1.106 112 V CB 0.428 32.263 31.823 0.021 0.000 0.957 112 V HN 0.587 nan 8.190 nan 0.000 0.486 113 Q N 2.120 121.913 119.800 -0.012 0.000 2.212 113 Q HA 0.681 5.022 4.340 0.001 0.000 0.238 113 Q C 0.085 176.065 176.000 -0.034 0.000 0.955 113 Q CA -0.602 55.184 55.803 -0.028 0.000 0.906 113 Q CB 1.256 29.964 28.738 -0.050 0.000 1.215 113 Q HN 0.912 nan 8.270 nan 0.000 0.478 114 A N 0.589 123.383 122.820 -0.043 0.000 2.445 114 A HA 0.118 4.438 4.320 0.001 0.000 0.242 114 A C 0.738 178.267 177.584 -0.093 0.000 1.075 114 A CA -0.195 51.810 52.037 -0.053 0.000 0.777 114 A CB 0.267 19.246 19.000 -0.035 0.000 1.013 114 A HN 0.831 nan 8.150 nan 0.000 0.493 115 T N 1.792 116.270 114.554 -0.127 0.000 2.904 115 T HA -0.021 4.330 4.350 0.001 0.000 0.267 115 T C 0.633 175.232 174.700 -0.168 0.000 1.059 115 T CA 1.183 63.199 62.100 -0.140 0.000 1.137 115 T CB -0.249 68.528 68.868 -0.152 0.000 0.879 115 T HN 0.681 nan 8.240 nan 0.000 0.467 116 N N 1.764 120.313 118.700 -0.252 0.000 2.314 116 N HA 0.434 5.174 4.740 0.001 0.000 0.294 116 N C -0.881 174.583 175.510 -0.077 0.000 1.029 116 N CA -0.249 52.679 53.050 -0.202 0.000 0.845 116 N CB 2.261 40.480 38.487 -0.448 0.000 1.321 116 N HN 0.308 nan 8.380 nan 0.000 0.481 117 S N 0.531 116.201 115.700 -0.050 0.000 2.677 117 S HA 0.883 5.354 4.470 0.001 0.000 0.304 117 S C -0.754 173.773 174.600 -0.120 0.000 1.108 117 S CA -0.696 57.412 58.200 -0.154 0.000 0.944 117 S CB 1.518 64.582 63.200 -0.228 0.000 1.127 117 S HN 0.476 nan 8.310 nan 0.000 0.511 118 F N -1.321 118.449 119.950 -0.300 0.000 2.685 118 F HA 0.910 5.438 4.527 0.001 0.000 0.315 118 F C -0.661 174.971 175.800 -0.280 0.000 1.126 118 F CA -0.649 57.123 58.000 -0.380 0.000 0.950 118 F CB 1.166 39.575 39.000 -0.985 0.000 1.360 118 F HN 0.943 nan 8.300 nan 0.000 0.469 119 S N -0.314 115.393 115.700 0.012 0.000 2.638 119 S HA 0.977 5.447 4.470 0.001 0.000 0.274 119 S C -0.459 174.176 174.600 0.057 0.000 1.157 119 S CA -0.440 57.721 58.200 -0.064 0.000 0.826 119 S CB 1.098 64.228 63.200 -0.117 0.000 1.139 119 S HN 2.724 nan 8.310 nan 0.000 0.474 120 G N -0.508 108.295 108.800 0.006 0.000 2.525 120 G HA2 0.049 4.009 3.960 0.001 0.000 0.685 120 G HA3 0.049 4.009 3.960 0.001 0.000 0.685 120 G C 0.131 175.058 174.900 0.045 0.000 1.290 120 G CA -0.304 44.817 45.100 0.036 0.000 0.915 120 G HN 1.465 nan 8.290 nan 0.000 0.548 121 V N 0.486 120.415 119.914 0.025 0.000 2.323 121 V HA 0.067 4.188 4.120 0.001 0.000 0.244 121 V C 1.290 177.355 176.094 -0.047 0.000 1.041 121 V CA 1.951 64.233 62.300 -0.030 0.000 1.025 121 V CB -0.494 31.341 31.823 0.020 0.000 0.656 121 V HN 0.636 nan 8.190 nan 0.000 0.451 122 N N -1.043 117.607 118.700 -0.083 0.000 2.335 122 N HA 0.454 5.194 4.740 0.001 0.000 0.304 122 N C -1.662 173.513 175.510 -0.559 0.000 1.135 122 N CA -0.320 52.522 53.050 -0.346 0.000 0.817 122 N CB 2.550 40.659 38.487 -0.631 0.000 1.294 122 N HN 0.262 nan 8.380 nan 0.000 0.497 123 Y N 0.552 120.289 120.300 -0.937 0.000 2.330 123 Y HA 0.345 4.896 4.550 0.001 0.000 0.324 123 Y C -1.771 173.635 175.900 -0.823 0.000 1.093 123 Y CA -1.123 56.428 58.100 -0.915 0.000 1.103 123 Y CB 0.673 38.555 38.460 -0.963 0.000 1.183 123 Y HN 0.510 nan 8.280 nan 0.000 0.433 124 W N 8.484 129.334 121.300 -0.750 0.000 2.316 124 W HA 0.382 5.042 4.660 0.001 0.000 0.339 124 W C 0.573 176.587 176.519 -0.841 0.000 1.002 124 W CA -0.794 56.196 57.345 -0.593 0.000 1.465 124 W CB 0.749 30.011 29.460 -0.330 0.000 1.300 124 W HN 0.577 nan 8.180 nan 0.000 0.378 125 L N 3.623 124.496 121.223 -0.582 0.000 2.072 125 L HA 0.104 4.445 4.340 0.001 0.000 0.205 125 L C 0.456 177.112 176.870 -0.357 0.000 1.079 125 L CA 1.666 56.195 54.840 -0.517 0.000 0.752 125 L CB 0.008 41.815 42.059 -0.421 0.000 0.906 125 L HN 0.156 nan 8.230 nan 0.000 0.436 126 V N 2.936 122.666 119.914 -0.306 0.000 2.445 126 V HA 0.204 4.324 4.120 0.001 0.000 0.283 126 V C -0.704 175.305 176.094 -0.142 0.000 1.014 126 V CA -1.349 60.801 62.300 -0.250 0.000 0.852 126 V CB 1.263 32.848 31.823 -0.396 0.000 1.021 126 V HN 0.293 nan 8.190 nan 0.000 0.435 127 K N 3.650 123.990 120.400 -0.100 0.000 2.441 127 K HA -0.117 4.203 4.320 0.001 0.000 0.273 127 K C 0.543 177.072 176.600 -0.119 0.000 1.090 127 K CA 1.118 57.335 56.287 -0.116 0.000 1.158 127 K CB -0.360 32.051 32.500 -0.147 0.000 0.847 127 K HN 0.843 nan 8.250 nan 0.000 0.483 128 N N 0.799 119.432 118.700 -0.111 0.000 2.955 128 N HA -0.222 4.519 4.740 0.001 0.000 0.230 128 N C 0.193 175.651 175.510 -0.085 0.000 0.891 128 N CA 1.761 54.757 53.050 -0.089 0.000 1.002 128 N CB -0.169 38.256 38.487 -0.103 0.000 1.063 128 N HN 0.723 nan 8.380 nan 0.000 0.601 129 K N -0.317 120.020 120.400 -0.106 0.000 2.325 129 K HA 0.342 4.662 4.320 0.001 0.000 0.203 129 K C 0.258 176.752 176.600 -0.177 0.000 1.128 129 K CA 0.655 56.856 56.287 -0.144 0.000 0.931 129 K CB 0.906 33.316 32.500 -0.149 0.000 1.125 129 K HN 0.197 nan 8.250 nan 0.000 0.487 130 I N 2.572 123.033 120.570 -0.181 0.000 2.439 130 I HA 0.205 4.375 4.170 0.001 0.000 0.283 130 I C -1.151 174.919 176.117 -0.078 0.000 1.023 130 I CA -0.391 60.799 61.300 -0.183 0.000 1.100 130 I CB 1.943 39.740 38.000 -0.338 0.000 1.238 130 I HN -0.029 nan 8.210 nan 0.000 0.445 131 E N 5.532 125.761 120.200 0.048 0.000 2.210 131 E HA 0.537 4.888 4.350 0.001 0.000 0.266 131 E C -1.190 175.482 176.600 0.119 0.000 0.883 131 E CA -0.845 55.645 56.400 0.151 0.000 0.761 131 E CB 3.289 33.252 29.700 0.438 0.000 1.156 131 E HN 0.205 nan 8.360 nan 0.000 0.412 132 V N 3.486 123.397 119.914 -0.005 0.000 2.394 132 V HA 0.385 4.506 4.120 0.001 0.000 0.282 132 V C -0.721 175.455 176.094 0.137 0.000 1.031 132 V CA -0.636 61.693 62.300 0.048 0.000 0.881 132 V CB 0.483 32.239 31.823 -0.111 0.000 0.982 132 V HN 0.543 nan 8.190 nan 0.000 0.451 133 F N 5.354 125.357 119.950 0.087 0.000 2.520 133 F HA 0.613 5.141 4.527 0.001 0.000 0.322 133 F C -1.102 174.796 175.800 0.163 0.000 1.103 133 F CA -1.150 56.920 58.000 0.116 0.000 0.926 133 F CB 1.667 40.802 39.000 0.225 0.000 1.154 133 F HN 0.513 nan 8.300 nan 0.000 0.453 134 Y N 8.866 128.683 120.300 -0.805 0.000 2.402 134 Y HA 0.465 5.015 4.550 0.001 0.000 0.332 134 Y C -2.069 173.232 175.900 -0.998 0.000 0.960 134 Y CA -3.128 54.597 58.100 -0.625 0.000 1.228 134 Y CB 1.191 39.452 38.460 -0.332 0.000 1.120 134 Y HN 0.446 nan 8.280 nan 0.000 0.491 135 P HA 0.237 nan 4.420 nan 0.000 0.240 135 P C 0.251 177.095 177.300 -0.759 0.000 1.190 135 P CA 1.297 63.964 63.100 -0.722 0.000 0.781 135 P CB 0.744 32.201 31.700 -0.405 0.000 0.931 136 G N 0.064 108.054 108.800 -1.349 0.000 2.384 136 G HA2 -0.041 3.919 3.960 0.001 0.000 0.668 136 G HA3 -0.041 3.919 3.960 0.001 0.000 0.668 136 G C -3.372 171.240 174.900 -0.479 0.000 1.280 136 G CA -1.000 43.468 45.100 -1.054 0.000 0.992 136 G HN -0.131 nan 8.290 nan 0.000 0.512 137 P HA 0.475 nan 4.420 nan 0.000 0.269 137 P C 0.808 178.039 177.300 -0.116 0.000 1.209 137 P CA 1.231 64.306 63.100 -0.042 0.000 0.776 137 P CB 1.269 32.963 31.700 -0.010 0.000 0.876 138 G N 0.456 109.056 108.800 -0.332 0.000 3.331 138 G HA2 -0.042 3.918 3.960 0.001 0.000 0.153 138 G HA3 -0.042 3.918 3.960 0.001 0.000 0.153 138 G C 0.772 174.799 174.900 -1.455 0.000 1.216 138 G CA 0.211 44.633 45.100 -1.130 0.000 1.426 138 G HN 0.495 nan 8.290 nan 0.000 0.705 139 H N 1.343 119.313 119.070 -1.833 0.000 2.321 139 H HA 0.038 4.594 4.556 0.001 0.000 0.295 139 H C 1.330 176.422 175.328 -0.394 0.000 1.102 139 H CA 2.813 58.226 56.048 -1.058 0.000 1.266 139 H CB -0.273 29.191 29.762 -0.498 0.000 1.363 139 H HN 0.618 nan 8.280 nan 0.000 0.492 140 T N -4.852 109.469 114.554 -0.387 0.000 2.901 140 T HA 0.323 4.673 4.350 0.001 0.000 0.293 140 T C -2.164 172.492 174.700 -0.074 0.000 1.084 140 T CA -1.732 60.253 62.100 -0.192 0.000 1.008 140 T CB 2.147 71.007 68.868 -0.013 0.000 1.170 140 T HN -0.155 nan 8.240 nan 0.000 0.509 141 P HA -0.009 nan 4.420 nan 0.000 0.222 141 P C 0.865 178.202 177.300 0.061 0.000 1.147 141 P CA 0.938 64.033 63.100 -0.008 0.000 0.790 141 P CB 0.052 31.718 31.700 -0.056 0.000 0.780 142 D N -1.786 118.642 120.400 0.047 0.000 2.407 142 D HA -0.040 4.601 4.640 0.001 0.000 0.208 142 D C 0.028 176.406 176.300 0.129 0.000 1.083 142 D CA -0.234 53.773 54.000 0.012 0.000 0.844 142 D CB -1.300 39.456 40.800 -0.074 0.000 0.967 142 D HN 0.274 nan 8.370 nan 0.000 0.506 143 N N 1.257 120.075 118.700 0.196 0.000 2.292 143 N HA 0.066 4.806 4.740 0.001 0.000 0.258 143 N C 0.355 175.992 175.510 0.212 0.000 1.261 143 N CA -0.181 52.986 53.050 0.195 0.000 0.845 143 N CB 1.075 39.646 38.487 0.140 0.000 1.064 143 N HN 0.072 nan 8.380 nan 0.000 0.471 144 V N -0.692 119.335 119.914 0.188 0.000 3.074 144 V HA 0.779 4.900 4.120 0.001 0.000 0.314 144 V C 0.217 176.398 176.094 0.146 0.000 1.117 144 V CA -1.020 61.395 62.300 0.193 0.000 1.014 144 V CB 1.371 33.349 31.823 0.259 0.000 1.057 144 V HN 0.633 nan 8.190 nan 0.000 0.438 145 V N 0.061 120.064 119.914 0.148 0.000 3.019 145 V HA 0.922 5.042 4.120 0.001 0.000 0.317 145 V C -0.533 175.681 176.094 0.199 0.000 1.094 145 V CA -0.767 61.614 62.300 0.134 0.000 1.000 145 V CB 1.858 33.709 31.823 0.047 0.000 1.060 145 V HN 0.916 nan 8.190 nan 0.000 0.443 146 V N 2.882 122.922 119.914 0.209 0.000 2.444 146 V HA 0.398 4.519 4.120 0.001 0.000 0.294 146 V C -0.735 175.450 176.094 0.153 0.000 1.022 146 V CA -0.338 62.072 62.300 0.185 0.000 0.850 146 V CB 1.575 33.506 31.823 0.179 0.000 0.992 146 V HN 1.031 nan 8.190 nan 0.000 0.426 147 W N 7.000 128.232 121.300 -0.113 0.000 2.429 147 W HA 0.600 5.260 4.660 0.001 0.000 0.314 147 W C -1.573 174.901 176.519 -0.075 0.000 1.062 147 W CA -0.949 56.278 57.345 -0.197 0.000 1.211 147 W CB 1.609 30.909 29.460 -0.267 0.000 1.305 147 W HN 0.443 nan 8.180 nan 0.000 0.476 148 L N 9.415 130.216 121.223 -0.704 0.000 2.360 148 L HA 0.216 4.556 4.340 0.001 0.000 0.265 148 L C -1.528 174.692 176.870 -1.083 0.000 1.066 148 L CA -1.818 52.629 54.840 -0.656 0.000 0.929 148 L CB 0.902 42.712 42.059 -0.415 0.000 1.306 148 L HN 0.227 nan 8.230 nan 0.000 0.434 149 P HA -0.258 nan 4.420 nan 0.000 0.216 149 P C 1.373 178.463 177.300 -0.350 0.000 1.157 149 P CA 1.299 64.048 63.100 -0.586 0.000 0.880 149 P CB 0.390 32.021 31.700 -0.114 0.000 0.791 150 E N -0.972 119.064 120.200 -0.272 0.000 2.204 150 E HA -0.189 4.161 4.350 0.001 0.000 0.195 150 E C 1.471 177.963 176.600 -0.180 0.000 0.990 150 E CA 0.833 57.129 56.400 -0.173 0.000 0.821 150 E CB 0.061 29.681 29.700 -0.133 0.000 0.750 150 E HN 0.011 nan 8.360 nan 0.000 0.477 151 R N -0.164 120.177 120.500 -0.266 0.000 2.365 151 R HA 0.124 4.465 4.340 0.001 0.000 0.223 151 R C 0.187 176.340 176.300 -0.246 0.000 0.899 151 R CA 0.004 55.976 56.100 -0.215 0.000 1.059 151 R CB 0.533 30.715 30.300 -0.197 0.000 1.086 151 R HN -0.023 nan 8.270 nan 0.000 0.522 152 K N 0.609 120.748 120.400 -0.434 0.000 3.192 152 K HA -0.151 4.170 4.320 0.001 0.000 0.278 152 K C -0.276 176.119 176.600 -0.342 0.000 1.164 152 K CA 0.637 56.690 56.287 -0.390 0.000 0.816 152 K CB -2.223 30.288 32.500 0.018 0.000 1.256 152 K HN 0.290 nan 8.250 nan 0.000 0.497 153 I N 1.020 121.270 120.570 -0.534 0.000 2.359 153 I HA 0.278 4.449 4.170 0.001 0.000 0.294 153 I C 0.199 176.230 176.117 -0.143 0.000 0.987 153 I CA -1.191 59.976 61.300 -0.221 0.000 1.225 153 I CB 1.243 39.138 38.000 -0.174 0.000 1.366 153 I HN -0.039 nan 8.210 nan 0.000 0.466 154 L N 7.623 128.921 121.223 0.125 0.000 2.319 154 L HA 0.468 4.808 4.340 0.001 0.000 0.281 154 L C -1.124 175.800 176.870 0.091 0.000 1.005 154 L CA -0.237 54.705 54.840 0.169 0.000 0.828 154 L CB 1.138 43.269 42.059 0.119 0.000 1.227 154 L HN 0.385 nan 8.230 nan 0.000 0.415 155 F N 4.580 124.515 119.950 -0.026 0.000 2.413 155 F HA 0.555 5.082 4.527 0.001 0.000 0.359 155 F C 1.080 176.875 175.800 -0.010 0.000 1.122 155 F CA -0.194 57.788 58.000 -0.030 0.000 1.160 155 F CB 1.371 40.348 39.000 -0.038 0.000 1.146 155 F HN 0.608 nan 8.300 nan 0.000 0.514 156 G N 3.679 112.144 108.800 -0.559 0.000 2.939 156 G HA2 0.360 4.321 3.960 0.001 0.000 0.210 156 G HA3 0.360 4.321 3.960 0.001 0.000 0.210 156 G C 0.950 175.539 174.900 -0.520 0.000 1.160 156 G CA 0.343 45.222 45.100 -0.368 0.000 0.770 156 G HN 1.286 nan 8.290 nan 0.000 0.543 157 G N -0.227 107.823 108.800 -1.250 0.000 2.582 157 G HA2 -0.379 3.582 3.960 0.001 0.000 0.288 157 G HA3 -0.379 3.582 3.960 0.001 0.000 0.288 157 G C 1.109 175.739 174.900 -0.451 0.000 1.247 157 G CA 0.508 45.098 45.100 -0.849 0.000 0.972 157 G HN 0.640 nan 8.290 nan 0.000 0.557 158 C N -0.019 119.045 119.300 -0.392 0.000 2.576 158 C HA 0.343 4.803 4.460 0.001 0.000 0.267 158 C C 2.214 177.023 174.990 -0.301 0.000 1.364 158 C CA 1.016 59.759 59.018 -0.457 0.000 1.723 158 C CB -1.797 25.471 27.740 -0.787 0.000 1.778 158 C HN 0.500 nan 8.230 nan 0.000 0.572 159 F N 1.579 121.391 119.950 -0.230 0.000 2.187 159 F HA 0.239 4.766 4.527 0.001 0.000 0.295 159 F C 1.109 177.003 175.800 0.158 0.000 1.091 159 F CA 0.907 58.917 58.000 0.016 0.000 1.308 159 F CB -0.040 38.950 39.000 -0.016 0.000 1.030 159 F HN -0.062 nan 8.300 nan 0.000 0.487 160 I N 3.731 124.410 120.570 0.180 0.000 2.494 160 I HA 0.040 4.210 4.170 0.001 0.000 0.289 160 I C -0.389 175.675 176.117 -0.089 0.000 1.106 160 I CA 0.369 61.697 61.300 0.047 0.000 1.369 160 I CB -0.192 37.794 38.000 -0.023 0.000 1.410 160 I HN 0.131 nan 8.210 nan 0.000 0.523 161 K N 9.253 129.560 120.400 -0.154 0.000 2.920 161 K HA 0.271 4.592 4.320 0.001 0.000 0.175 161 K C -1.878 174.546 176.600 -0.294 0.000 1.099 161 K CA -1.286 54.879 56.287 -0.202 0.000 0.939 161 K CB 1.769 34.167 32.500 -0.170 0.000 1.148 161 K HN 0.278 nan 8.250 nan 0.000 0.613 162 P HA -0.114 nan 4.420 nan 0.000 0.220 162 P C 0.382 177.436 177.300 -0.409 0.000 1.148 162 P CA 1.117 63.910 63.100 -0.511 0.000 0.803 162 P CB 0.197 31.441 31.700 -0.760 0.000 0.782 163 Y N -0.459 119.820 120.300 -0.035 0.000 2.467 163 Y HA 0.577 5.128 4.550 0.001 0.000 0.250 163 Y C 1.401 177.297 175.900 -0.006 0.000 1.155 163 Y CA -0.328 57.767 58.100 -0.007 0.000 1.249 163 Y CB 0.279 38.758 38.460 0.031 0.000 1.146 163 Y HN -0.023 nan 8.280 nan 0.000 0.524 164 G N -0.766 108.054 108.800 0.034 0.000 2.343 164 G HA2 0.099 4.060 3.960 0.001 0.000 0.298 164 G HA3 0.099 4.060 3.960 0.001 0.000 0.298 164 G C -0.157 174.704 174.900 -0.064 0.000 1.644 164 G CA -0.901 44.203 45.100 0.007 0.000 0.958 164 G HN 0.084 nan 8.290 nan 0.000 0.702 165 L N 1.325 122.479 121.223 -0.115 0.000 2.141 165 L HA 0.317 4.658 4.340 0.001 0.000 0.209 165 L C 2.023 178.968 176.870 0.124 0.000 1.094 165 L CA 1.641 56.405 54.840 -0.127 0.000 0.763 165 L CB -0.835 41.085 42.059 -0.231 0.000 0.908 165 L HN 1.733 nan 8.230 nan 0.000 0.437 166 G N 0.229 109.100 108.800 0.117 0.000 2.545 166 G HA2 -0.275 3.686 3.960 0.001 0.000 0.216 166 G HA3 -0.275 3.686 3.960 0.001 0.000 0.216 166 G C -0.306 174.712 174.900 0.197 0.000 1.314 166 G CA -0.215 44.968 45.100 0.140 0.000 0.906 166 G HN 0.288 nan 8.290 nan 0.000 0.563 167 N N 0.649 119.467 118.700 0.197 0.000 2.452 167 N HA 0.191 4.931 4.740 0.001 0.000 0.266 167 N C 1.280 176.916 175.510 0.209 0.000 1.209 167 N CA 0.037 53.196 53.050 0.181 0.000 0.929 167 N CB 0.379 38.946 38.487 0.134 0.000 1.063 167 N HN 0.511 nan 8.380 nan 0.000 0.472 168 L N 3.435 124.763 121.223 0.174 0.000 2.629 168 L HA 0.182 4.523 4.340 0.001 0.000 0.230 168 L C 2.179 179.120 176.870 0.117 0.000 1.151 168 L CA -0.215 54.728 54.840 0.172 0.000 0.924 168 L CB -0.069 42.089 42.059 0.166 0.000 1.137 168 L HN 0.663 nan 8.230 nan 0.000 0.457 169 G N 0.402 109.265 108.800 0.105 0.000 2.491 169 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 169 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 169 G C 0.963 175.919 174.900 0.094 0.000 1.180 169 G CA 0.842 45.996 45.100 0.091 0.000 0.774 169 G HN 0.334 nan 8.290 nan 0.000 0.562 170 D N 0.894 121.360 120.400 0.110 0.000 2.342 170 D HA 0.407 5.048 4.640 0.001 0.000 0.221 170 D C 1.138 177.443 176.300 0.009 0.000 1.101 170 D CA 0.236 54.308 54.000 0.119 0.000 0.837 170 D CB 0.552 41.531 40.800 0.299 0.000 0.938 170 D HN 0.334 nan 8.370 nan 0.000 0.508 171 A N 0.953 123.768 122.820 -0.009 0.000 2.257 171 A HA 0.382 4.702 4.320 0.001 0.000 0.289 171 A C 0.339 177.922 177.584 -0.002 0.000 1.095 171 A CA -0.488 51.512 52.037 -0.062 0.000 0.836 171 A CB 0.720 19.751 19.000 0.052 0.000 1.111 171 A HN 0.005 nan 8.150 nan 0.000 0.497 172 N N 0.854 119.539 118.700 -0.025 0.000 2.804 172 N HA 0.144 4.885 4.740 0.001 0.000 0.251 172 N C -0.034 175.558 175.510 0.136 0.000 1.250 172 N CA -0.420 52.650 53.050 0.033 0.000 0.820 172 N CB 0.760 39.242 38.487 -0.008 0.000 1.156 172 N HN 0.474 nan 8.380 nan 0.000 0.512 173 I N 2.435 123.122 120.570 0.195 0.000 2.614 173 I HA -0.068 4.102 4.170 0.001 0.000 0.258 173 I C 1.251 177.479 176.117 0.185 0.000 1.189 173 I CA 1.415 62.874 61.300 0.266 0.000 1.462 173 I CB 0.216 38.332 38.000 0.192 0.000 1.092 173 I HN 0.366 nan 8.210 nan 0.000 0.442 174 E N 0.553 120.828 120.200 0.126 0.000 2.152 174 E HA 0.011 4.361 4.350 0.001 0.000 0.192 174 E C 2.041 178.701 176.600 0.100 0.000 0.983 174 E CA 1.234 57.689 56.400 0.091 0.000 0.818 174 E CB -0.376 29.361 29.700 0.063 0.000 0.758 174 E HN 0.541 nan 8.360 nan 0.000 0.467 175 A N -0.453 122.439 122.820 0.119 0.000 2.229 175 A HA 0.032 4.352 4.320 0.001 0.000 0.211 175 A C 1.435 179.138 177.584 0.198 0.000 1.193 175 A CA -0.287 51.819 52.037 0.114 0.000 0.879 175 A CB -0.500 18.538 19.000 0.063 0.000 0.911 175 A HN 0.290 nan 8.150 nan 0.000 0.492 176 W N 2.563 123.881 121.300 0.030 0.000 2.302 176 W HA -0.151 4.509 4.660 0.001 0.000 0.320 176 W C -1.082 175.459 176.519 0.036 0.000 1.241 176 W CA 2.554 59.915 57.345 0.026 0.000 1.264 176 W CB -1.409 28.019 29.460 -0.053 0.000 1.154 176 W HN 0.314 nan 8.180 nan 0.000 0.483 177 P HA -0.237 nan 4.420 nan 0.000 0.216 177 P C 1.620 179.010 177.300 0.150 0.000 1.153 177 P CA 2.480 65.658 63.100 0.129 0.000 0.858 177 P CB -0.303 31.431 31.700 0.056 0.000 0.789 178 K N 0.032 120.515 120.400 0.139 0.000 2.057 178 K HA -0.080 4.241 4.320 0.001 0.000 0.207 178 K C 2.249 178.924 176.600 0.125 0.000 1.049 178 K CA 1.671 58.018 56.287 0.101 0.000 0.931 178 K CB -0.254 32.286 32.500 0.066 0.000 0.714 178 K HN -0.015 nan 8.250 nan 0.000 0.440 179 S N 0.580 116.391 115.700 0.185 0.000 2.368 179 S HA -0.118 4.353 4.470 0.001 0.000 0.225 179 S C 2.014 176.824 174.600 0.351 0.000 1.030 179 S CA 1.164 59.480 58.200 0.193 0.000 0.999 179 S CB -0.210 63.138 63.200 0.246 0.000 0.844 179 S HN 0.519 nan 8.310 nan 0.000 0.459 180 A N 1.628 124.784 122.820 0.561 0.000 1.969 180 A HA -0.075 4.246 4.320 0.001 0.000 0.218 180 A C 2.071 179.811 177.584 0.259 0.000 1.169 180 A CA 1.272 53.643 52.037 0.556 0.000 0.635 180 A CB -0.342 18.868 19.000 0.351 0.000 0.810 180 A HN 0.225 nan 8.150 nan 0.000 0.445 181 K N -0.234 120.267 120.400 0.168 0.000 2.062 181 K HA -0.081 4.240 4.320 0.001 0.000 0.205 181 K C 1.885 178.523 176.600 0.063 0.000 1.051 181 K CA 1.423 57.763 56.287 0.088 0.000 0.941 181 K CB -0.592 31.944 32.500 0.060 0.000 0.719 181 K HN 0.405 nan 8.250 nan 0.000 0.440 182 L N 1.469 122.735 121.223 0.072 0.000 2.046 182 L HA -0.132 4.209 4.340 0.001 0.000 0.208 182 L C 2.236 179.131 176.870 0.041 0.000 1.077 182 L CA 1.393 56.264 54.840 0.050 0.000 0.747 182 L CB -0.811 41.287 42.059 0.066 0.000 0.896 182 L HN 0.168 nan 8.230 nan 0.000 0.432 183 L N -0.176 121.104 121.223 0.095 0.000 2.046 183 L HA -0.203 4.138 4.340 0.001 0.000 0.208 183 L C 2.611 179.492 176.870 0.018 0.000 1.077 183 L CA 2.002 56.895 54.840 0.089 0.000 0.747 183 L CB -0.751 41.364 42.059 0.093 0.000 0.896 183 L HN 0.355 nan 8.230 nan 0.000 0.432 184 K N -0.909 119.520 120.400 0.048 0.000 2.063 184 K HA -0.178 4.142 4.320 0.001 0.000 0.208 184 K C 2.171 178.734 176.600 -0.061 0.000 1.048 184 K CA 1.645 57.941 56.287 0.015 0.000 0.928 184 K CB -0.159 32.361 32.500 0.033 0.000 0.713 184 K HN 0.587 nan 8.250 nan 0.000 0.442 185 S N 0.043 115.691 115.700 -0.087 0.000 2.428 185 S HA -0.099 4.372 4.470 0.001 0.000 0.230 185 S C 1.856 176.301 174.600 -0.260 0.000 1.014 185 S CA 1.025 59.145 58.200 -0.133 0.000 0.957 185 S CB 0.005 63.147 63.200 -0.096 0.000 0.784 185 S HN 0.235 nan 8.310 nan 0.000 0.499 186 K N 0.622 120.775 120.400 -0.411 0.000 2.116 186 K HA 0.096 4.416 4.320 0.001 0.000 0.203 186 K C 0.178 176.148 176.600 -1.050 0.000 1.052 186 K CA 0.972 56.769 56.287 -0.817 0.000 0.952 186 K CB -0.216 31.527 32.500 -1.262 0.000 0.729 186 K HN 0.492 nan 8.250 nan 0.000 0.446 187 Y N -0.444 119.578 120.300 -0.464 0.000 2.734 187 Y HA 0.368 4.918 4.550 0.001 0.000 0.278 187 Y C 1.310 177.039 175.900 -0.286 0.000 1.108 187 Y CA -0.515 57.260 58.100 -0.543 0.000 1.211 187 Y CB 0.574 38.671 38.460 -0.604 0.000 1.182 187 Y HN 0.126 nan 8.280 nan 0.000 0.547 188 G N 0.596 109.326 108.800 -0.117 0.000 2.509 188 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 188 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 188 G C 1.498 176.395 174.900 -0.005 0.000 1.124 188 G CA 0.506 45.580 45.100 -0.044 0.000 0.776 188 G HN 0.501 nan 8.290 nan 0.000 0.547 189 K N 0.213 120.609 120.400 -0.006 0.000 2.417 189 K HA 0.576 4.897 4.320 0.001 0.000 0.196 189 K C 0.935 177.638 176.600 0.172 0.000 1.023 189 K CA 0.109 56.435 56.287 0.066 0.000 1.122 189 K CB 0.356 32.895 32.500 0.064 0.000 0.850 189 K HN 0.112 nan 8.250 nan 0.000 0.521 190 A N 2.114 125.053 122.820 0.199 0.000 2.540 190 A HA 0.035 4.356 4.320 0.001 0.000 0.239 190 A C 0.609 178.310 177.584 0.195 0.000 1.061 190 A CA -0.114 52.129 52.037 0.345 0.000 0.758 190 A CB 0.374 19.560 19.000 0.310 0.000 0.991 190 A HN 0.367 nan 8.150 nan 0.000 0.502 191 K N 1.010 121.510 120.400 0.165 0.000 2.166 191 K HA 0.225 4.546 4.320 0.001 0.000 0.201 191 K C -0.213 176.421 176.600 0.058 0.000 1.052 191 K CA 0.801 57.137 56.287 0.081 0.000 0.969 191 K CB -0.008 32.519 32.500 0.044 0.000 0.761 191 K HN 0.681 nan 8.250 nan 0.000 0.459 192 L N 1.228 122.487 121.223 0.060 0.000 2.408 192 L HA 0.407 4.747 4.340 0.001 0.000 0.268 192 L C -1.077 175.827 176.870 0.056 0.000 0.986 192 L CA -1.032 53.830 54.840 0.036 0.000 0.820 192 L CB 2.475 44.534 42.059 0.000 0.000 1.303 192 L HN -0.275 nan 8.230 nan 0.000 0.411 193 V N 3.459 123.395 119.914 0.036 0.000 2.444 193 V HA 0.370 4.491 4.120 0.001 0.000 0.294 193 V C -0.194 175.895 176.094 -0.007 0.000 1.022 193 V CA -0.639 61.675 62.300 0.023 0.000 0.850 193 V CB 2.220 34.053 31.823 0.017 0.000 0.992 193 V HN 0.427 nan 8.190 nan 0.000 0.426 194 V N 8.086 127.989 119.914 -0.018 0.000 2.318 194 V HA 0.364 4.485 4.120 0.001 0.000 0.271 194 V C -2.278 173.713 176.094 -0.172 0.000 1.030 194 V CA -1.691 60.597 62.300 -0.019 0.000 0.844 194 V CB 1.368 33.276 31.823 0.141 0.000 1.015 194 V HN 0.709 nan 8.190 nan 0.000 0.460 195 P HA 0.348 nan 4.420 nan 0.000 0.278 195 P C 0.683 177.880 177.300 -0.171 0.000 1.266 195 P CA -0.280 62.710 63.100 -0.184 0.000 0.807 195 P CB 1.071 32.715 31.700 -0.092 0.000 1.094 196 S N -0.677 114.819 115.700 -0.340 0.000 2.406 196 S HA -0.047 4.423 4.470 0.001 0.000 0.224 196 S C 0.849 174.986 174.600 -0.772 0.000 1.030 196 S CA 0.995 58.889 58.200 -0.510 0.000 0.958 196 S CB -0.494 62.273 63.200 -0.721 0.000 0.811 196 S HN 0.525 nan 8.310 nan 0.000 0.489 197 H N 0.661 119.621 119.070 -0.183 0.000 2.512 197 H HA 0.442 4.999 4.556 0.001 0.000 0.276 197 H C -0.047 175.224 175.328 -0.096 0.000 1.126 197 H CA 0.031 55.948 56.048 -0.218 0.000 1.060 197 H CB 0.100 29.725 29.762 -0.229 0.000 1.646 197 H HN 0.355 nan 8.280 nan 0.000 0.571 198 S N -0.300 115.458 115.700 0.095 0.000 2.611 198 S HA 0.212 4.683 4.470 0.001 0.000 0.268 198 S C -0.612 174.154 174.600 0.277 0.000 1.156 198 S CA -1.154 57.183 58.200 0.229 0.000 0.817 198 S CB 2.541 65.933 63.200 0.321 0.000 1.122 198 S HN -0.026 nan 8.310 nan 0.000 0.466 199 E N 0.698 121.054 120.200 0.260 0.000 2.537 199 E HA 0.089 4.440 4.350 0.001 0.000 0.269 199 E C 0.026 176.683 176.600 0.095 0.000 1.038 199 E CA 0.129 56.627 56.400 0.164 0.000 0.977 199 E CB 0.151 29.939 29.700 0.147 0.000 0.973 199 E HN 0.508 nan 8.360 nan 0.000 0.456 200 V N 1.549 121.476 119.914 0.020 0.000 2.715 200 V HA 0.425 4.546 4.120 0.001 0.000 0.299 200 V C 1.024 177.130 176.094 0.020 0.000 1.054 200 V CA 0.886 63.184 62.300 -0.003 0.000 1.077 200 V CB 1.160 32.958 31.823 -0.042 0.000 0.972 200 V HN 0.795 nan 8.190 nan 0.000 0.484 201 G N 3.210 112.020 108.800 0.016 0.000 3.058 201 G HA2 0.663 4.624 3.960 0.001 0.000 0.282 201 G HA3 0.663 4.624 3.960 0.001 0.000 0.282 201 G C -1.367 173.546 174.900 0.020 0.000 1.248 201 G CA -0.269 44.846 45.100 0.025 0.000 0.822 201 G HN 0.726 nan 8.290 nan 0.000 0.579 202 D N -1.779 118.635 120.400 0.024 0.000 2.616 202 D HA 0.547 5.188 4.640 0.001 0.000 0.260 202 D C 1.488 177.807 176.300 0.032 0.000 1.158 202 D CA 0.154 54.172 54.000 0.031 0.000 1.085 202 D CB 0.894 41.712 40.800 0.031 0.000 1.222 202 D HN 0.627 nan 8.370 nan 0.000 0.626 203 A N -0.282 122.564 122.820 0.043 0.000 2.148 203 A HA -0.194 4.127 4.320 0.001 0.000 0.222 203 A C 1.958 179.556 177.584 0.024 0.000 1.161 203 A CA 2.468 54.530 52.037 0.041 0.000 0.662 203 A CB -1.393 17.634 19.000 0.044 0.000 0.799 203 A HN 0.630 nan 8.150 nan 0.000 0.466 204 S N -0.248 115.462 115.700 0.017 0.000 2.447 204 S HA -0.039 4.432 4.470 0.001 0.000 0.233 204 S C 1.639 176.232 174.600 -0.011 0.000 1.006 204 S CA 1.194 59.398 58.200 0.007 0.000 0.957 204 S CB -0.648 62.559 63.200 0.012 0.000 0.773 204 S HN 0.532 nan 8.310 nan 0.000 0.507 205 L N 0.377 121.588 121.223 -0.020 0.000 2.376 205 L HA 0.076 4.416 4.340 0.001 0.000 0.219 205 L C 2.338 179.188 176.870 -0.033 0.000 1.133 205 L CA 0.552 55.355 54.840 -0.062 0.000 0.816 205 L CB -0.621 41.392 42.059 -0.077 0.000 0.933 205 L HN 0.336 nan 8.230 nan 0.000 0.449 206 L N -0.035 121.194 121.223 0.011 0.000 2.027 206 L HA -0.202 4.138 4.340 0.001 0.000 0.206 206 L C 2.733 179.620 176.870 0.029 0.000 1.074 206 L CA 1.344 56.216 54.840 0.054 0.000 0.745 206 L CB -0.475 41.621 42.059 0.061 0.000 0.898 206 L HN 0.224 nan 8.230 nan 0.000 0.433 207 K N 0.711 121.114 120.400 0.005 0.000 2.026 207 K HA -0.182 4.138 4.320 0.001 0.000 0.208 207 K C 2.181 178.758 176.600 -0.038 0.000 1.048 207 K CA 1.397 57.679 56.287 -0.009 0.000 0.929 207 K CB -0.127 32.369 32.500 -0.007 0.000 0.713 207 K HN 0.193 nan 8.250 nan 0.000 0.439 208 L N 0.480 121.670 121.223 -0.056 0.000 2.083 208 L HA -0.185 4.156 4.340 0.001 0.000 0.209 208 L C 2.422 179.207 176.870 -0.142 0.000 1.083 208 L CA 1.490 56.276 54.840 -0.090 0.000 0.752 208 L CB -0.571 41.422 42.059 -0.110 0.000 0.899 208 L HN 0.309 nan 8.230 nan 0.000 0.433 209 T N 0.121 114.589 114.554 -0.143 0.000 2.777 209 T HA -0.174 4.177 4.350 0.001 0.000 0.266 209 T C 1.798 176.343 174.700 -0.258 0.000 1.040 209 T CA 1.275 63.243 62.100 -0.220 0.000 1.141 209 T CB -0.203 68.590 68.868 -0.125 0.000 0.868 209 T HN 0.143 nan 8.240 nan 0.000 0.444 210 L N 1.593 122.743 121.223 -0.123 0.000 2.017 210 L HA -0.053 4.288 4.340 0.001 0.000 0.208 210 L C 2.210 178.996 176.870 -0.139 0.000 1.073 210 L CA 1.865 56.646 54.840 -0.099 0.000 0.745 210 L CB -0.767 41.283 42.059 -0.014 0.000 0.894 210 L HN 0.246 nan 8.230 nan 0.000 0.432 211 E N -1.017 119.114 120.200 -0.115 0.000 2.110 211 E HA -0.230 4.120 4.350 0.001 0.000 0.193 211 E C 2.148 178.660 176.600 -0.147 0.000 0.988 211 E CA 1.173 57.511 56.400 -0.103 0.000 0.804 211 E CB -0.108 29.550 29.700 -0.070 0.000 0.745 211 E HN 0.589 nan 8.360 nan 0.000 0.458 212 Q N -0.133 119.541 119.800 -0.210 0.000 2.119 212 Q HA -0.095 4.246 4.340 0.001 0.000 0.201 212 Q C 2.191 177.975 176.000 -0.361 0.000 0.972 212 Q CA 1.217 56.864 55.803 -0.260 0.000 0.847 212 Q CB -0.145 28.408 28.738 -0.308 0.000 0.903 212 Q HN 0.249 nan 8.270 nan 0.000 0.433 213 A N 0.359 122.889 122.820 -0.483 0.000 1.898 213 A HA -0.100 4.220 4.320 0.001 0.000 0.216 213 A C 2.436 179.883 177.584 -0.230 0.000 1.181 213 A CA 1.278 52.995 52.037 -0.533 0.000 0.620 213 A CB -0.626 18.001 19.000 -0.623 0.000 0.819 213 A HN 0.187 nan 8.150 nan 0.000 0.442 214 V N 0.548 120.367 119.914 -0.158 0.000 2.295 214 V HA -0.289 3.832 4.120 0.001 0.000 0.246 214 V C 2.583 178.633 176.094 -0.073 0.000 1.049 214 V CA 2.428 64.680 62.300 -0.080 0.000 1.024 214 V CB -0.656 31.132 31.823 -0.059 0.000 0.648 214 V HN 0.719 nan 8.190 nan 0.000 0.447 215 K N 0.211 120.557 120.400 -0.091 0.000 2.032 215 K HA -0.184 4.137 4.320 0.001 0.000 0.209 215 K C 2.155 178.716 176.600 -0.065 0.000 1.048 215 K CA 1.889 58.134 56.287 -0.069 0.000 0.927 215 K CB -0.692 31.764 32.500 -0.073 0.000 0.712 215 K HN 0.483 nan 8.250 nan 0.000 0.441 216 G N 1.749 110.488 108.800 -0.102 0.000 2.446 216 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 216 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 216 G C 1.432 176.316 174.900 -0.025 0.000 1.168 216 G CA 0.939 45.993 45.100 -0.076 0.000 0.771 216 G HN 0.339 nan 8.290 nan 0.000 0.551 217 L N 1.281 122.491 121.223 -0.022 0.000 2.046 217 L HA 0.026 4.367 4.340 0.001 0.000 0.208 217 L C 2.186 179.061 176.870 0.007 0.000 1.077 217 L CA 1.715 56.562 54.840 0.013 0.000 0.747 217 L CB -0.682 41.390 42.059 0.022 0.000 0.896 217 L HN 0.087 nan 8.230 nan 0.000 0.432 218 N N 0.174 118.870 118.700 -0.006 0.000 2.334 218 N HA -0.132 4.608 4.740 0.001 0.000 0.187 218 N C 0.444 175.955 175.510 0.001 0.000 1.016 218 N CA 0.840 53.888 53.050 -0.003 0.000 0.879 218 N CB -0.143 38.338 38.487 -0.010 0.000 0.965 218 N HN 0.645 nan 8.380 nan 0.000 0.438 219 E N 0.000 120.201 120.200 0.002 0.000 2.725 219 E HA 0.000 4.350 4.350 0.001 0.000 0.291 219 E CA 0.000 56.404 56.400 0.007 0.000 0.976 219 E CB 0.000 29.702 29.700 0.004 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440