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 3bo6_1_B DATA FIRST_RESID 27 DATA SEQUENCE SATNEDLKTN FHSLHNQMRQ MPMSHFREAL DAPDYSGMRQ SGFFAMSQGF DATA SEQUENCE QLESHGGDVF MHAHRENPQC KGDFAGDKFH ISVQREQVPQ AFQALSGLLF DATA SEQUENCE SVDSPIDKWK VTDMERVDQQ SRVAVGAQFT LYVKPDQENS QYSASSLHNT DATA SEQUENCE RQFIECLESR LSESGLMPGQ YPESDVHPEN WKYVSYRNEL RSGRDGGEMQ DATA SEQUENCE SQALREEPFY RLMAE 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.609 174.600 0.015 0.000 1.055 27 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 27 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 28 A N 1.545 124.372 122.820 0.011 0.000 1.972 28 A HA 0.064 4.389 4.320 0.009 0.000 0.219 28 A C 1.995 179.601 177.584 0.038 0.000 1.169 28 A CA 2.381 54.431 52.037 0.022 0.000 0.635 28 A CB -1.588 17.420 19.000 0.013 0.000 0.810 28 A HN 0.978 nan 8.150 nan 0.000 0.446 29 T N 0.279 114.851 114.554 0.030 0.000 2.674 29 T HA -0.167 4.188 4.350 0.009 0.000 0.265 29 T C 1.985 176.768 174.700 0.138 0.000 1.039 29 T CA 1.711 63.847 62.100 0.061 0.000 1.150 29 T CB -0.418 68.456 68.868 0.009 0.000 0.864 29 T HN 0.634 nan 8.240 nan 0.000 0.427 30 N N 0.737 119.506 118.700 0.114 0.000 2.120 30 N HA -0.110 4.635 4.740 0.009 0.000 0.188 30 N C 1.866 177.439 175.510 0.105 0.000 1.024 30 N CA 1.030 54.157 53.050 0.128 0.000 0.852 30 N CB -0.116 38.423 38.487 0.087 0.000 1.003 30 N HN 0.214 nan 8.380 nan 0.000 0.424 31 E N 0.302 120.547 120.200 0.076 0.000 2.110 31 E HA -0.195 4.160 4.350 0.009 0.000 0.193 31 E C 1.380 178.031 176.600 0.085 0.000 0.988 31 E CA 1.041 57.480 56.400 0.065 0.000 0.804 31 E CB -0.581 29.147 29.700 0.046 0.000 0.745 31 E HN 0.582 nan 8.360 nan 0.000 0.458 32 D N 0.414 120.873 120.400 0.099 0.000 2.117 32 D HA -0.121 4.524 4.640 0.009 0.000 0.197 32 D C 2.107 178.499 176.300 0.154 0.000 0.987 32 D CA 0.812 54.881 54.000 0.115 0.000 0.829 32 D CB -0.083 40.785 40.800 0.113 0.000 0.961 32 D HN 0.079 nan 8.370 nan 0.000 0.460 33 L N -0.114 121.223 121.223 0.191 0.000 2.046 33 L HA -0.151 4.194 4.340 0.009 0.000 0.208 33 L C 2.547 179.553 176.870 0.226 0.000 1.077 33 L CA 1.196 56.175 54.840 0.232 0.000 0.747 33 L CB -0.401 41.813 42.059 0.260 0.000 0.896 33 L HN 0.051 nan 8.230 nan 0.000 0.432 34 K N -0.497 119.988 120.400 0.142 0.000 2.002 34 K HA -0.136 4.189 4.320 0.009 0.000 0.209 34 K C 2.094 178.780 176.600 0.143 0.000 1.048 34 K CA 1.885 58.227 56.287 0.093 0.000 0.930 34 K CB -0.405 32.114 32.500 0.031 0.000 0.714 34 K HN 0.214 nan 8.250 nan 0.000 0.438 35 T N 1.526 116.152 114.554 0.121 0.000 2.720 35 T HA -0.099 4.256 4.350 0.009 0.000 0.268 35 T C 1.279 176.066 174.700 0.144 0.000 1.037 35 T CA 1.315 63.482 62.100 0.112 0.000 1.144 35 T CB -0.129 68.791 68.868 0.087 0.000 0.864 35 T HN 0.209 nan 8.240 nan 0.000 0.444 36 N N 0.088 118.888 118.700 0.166 0.000 2.235 36 N HA 0.181 4.926 4.740 0.009 0.000 0.209 36 N C 0.982 176.605 175.510 0.188 0.000 1.122 36 N CA -0.147 52.993 53.050 0.150 0.000 0.845 36 N CB 0.063 38.618 38.487 0.114 0.000 1.004 36 N HN 0.262 nan 8.380 nan 0.000 0.499 37 F N 2.260 122.269 119.950 0.098 0.000 2.065 37 F HA -0.283 4.249 4.527 0.008 0.000 0.298 37 F C 2.565 178.449 175.800 0.141 0.000 1.112 37 F CA 1.978 60.056 58.000 0.130 0.000 1.212 37 F CB -0.429 38.657 39.000 0.144 0.000 0.975 37 F HN 0.173 nan 8.300 nan 0.000 0.476 38 H N -0.870 118.241 119.070 0.068 0.000 2.290 38 H HA -0.153 4.408 4.556 0.009 0.000 0.298 38 H C 2.601 177.687 175.328 -0.403 0.000 1.087 38 H CA 2.278 58.216 56.048 -0.184 0.000 1.291 38 H CB -0.755 28.997 29.762 -0.016 0.000 1.369 38 H HN 0.318 nan 8.280 nan 0.000 0.492 39 S N -0.842 114.725 115.700 -0.222 0.000 2.368 39 S HA -0.109 4.366 4.470 0.009 0.000 0.225 39 S C 2.275 176.691 174.600 -0.307 0.000 1.030 39 S CA 1.315 59.359 58.200 -0.260 0.000 0.999 39 S CB -0.413 62.748 63.200 -0.065 0.000 0.844 39 S HN 0.446 nan 8.310 nan 0.000 0.459 40 L N 0.829 121.920 121.223 -0.220 0.000 1.994 40 L HA -0.149 4.196 4.340 0.009 0.000 0.208 40 L C 2.531 179.265 176.870 -0.227 0.000 1.071 40 L CA 2.064 56.810 54.840 -0.157 0.000 0.745 40 L CB -0.919 41.112 42.059 -0.046 0.000 0.892 40 L HN 0.628 nan 8.230 nan 0.000 0.431 41 H N -1.867 116.995 119.070 -0.347 0.000 2.423 41 H HA -0.053 4.508 4.556 0.008 0.000 0.297 41 H C 1.900 177.064 175.328 -0.273 0.000 1.075 41 H CA 1.292 57.136 56.048 -0.339 0.000 1.342 41 H CB -0.443 29.030 29.762 -0.482 0.000 1.395 41 H HN 0.235 nan 8.280 nan 0.000 0.530 42 N N 0.521 118.816 118.700 -0.674 0.000 2.216 42 N HA -0.168 4.577 4.740 0.009 0.000 0.183 42 N C 1.932 177.286 175.510 -0.260 0.000 1.017 42 N CA 1.248 54.030 53.050 -0.447 0.000 0.861 42 N CB -0.161 37.960 38.487 -0.610 0.000 0.986 42 N HN 0.639 nan 8.380 nan 0.000 0.428 43 Q N 0.685 120.338 119.800 -0.245 0.000 2.050 43 Q HA -0.045 4.300 4.340 0.009 0.000 0.202 43 Q C 2.034 177.940 176.000 -0.156 0.000 0.980 43 Q CA 1.184 56.887 55.803 -0.167 0.000 0.840 43 Q CB 0.047 28.705 28.738 -0.133 0.000 0.898 43 Q HN 0.291 nan 8.270 nan 0.000 0.424 44 M N -0.287 119.233 119.600 -0.133 0.000 2.149 44 M HA -0.181 4.304 4.480 0.009 0.000 0.261 44 M C 2.293 178.521 176.300 -0.120 0.000 1.064 44 M CA 1.476 56.707 55.300 -0.115 0.000 1.102 44 M CB -0.213 32.389 32.600 0.005 0.000 1.369 44 M HN 0.121 nan 8.290 nan 0.000 0.408 45 R N 0.445 120.895 120.500 -0.083 0.000 2.193 45 R HA -0.151 4.194 4.340 0.009 0.000 0.229 45 R C 1.687 177.941 176.300 -0.076 0.000 1.110 45 R CA 1.332 57.401 56.100 -0.052 0.000 0.988 45 R CB 0.070 30.345 30.300 -0.042 0.000 0.871 45 R HN 0.526 nan 8.270 nan 0.000 0.458 46 Q N -0.829 118.900 119.800 -0.118 0.000 2.384 46 Q HA 0.123 4.468 4.340 0.009 0.000 0.207 46 Q C 0.119 176.031 176.000 -0.145 0.000 0.904 46 Q CA -0.054 55.683 55.803 -0.110 0.000 0.933 46 Q CB 0.472 29.149 28.738 -0.101 0.000 1.077 46 Q HN 0.279 nan 8.270 nan 0.000 0.522 47 M N 2.349 121.792 119.600 -0.261 0.000 2.238 47 M HA 0.161 4.646 4.480 0.009 0.000 0.347 47 M C -2.086 174.074 176.300 -0.234 0.000 1.173 47 M CA -1.753 53.328 55.300 -0.365 0.000 1.147 47 M CB 0.274 32.401 32.600 -0.789 0.000 1.547 47 M HN -0.117 nan 8.290 nan 0.000 0.455 48 P HA 0.139 nan 4.420 nan 0.000 0.272 48 P C -0.694 176.685 177.300 0.131 0.000 1.230 48 P CA -0.145 62.956 63.100 0.001 0.000 0.788 48 P CB 0.376 32.071 31.700 -0.008 0.000 0.949 49 M N 0.380 120.043 119.600 0.104 0.000 2.246 49 M HA 0.012 4.497 4.480 0.009 0.000 0.327 49 M C 0.792 177.112 176.300 0.034 0.000 1.090 49 M CA 0.769 56.126 55.300 0.094 0.000 1.087 49 M CB -0.199 32.418 32.600 0.028 0.000 1.587 49 M HN 0.328 nan 8.290 nan 0.000 0.444 50 S N 0.551 116.187 115.700 -0.107 0.000 2.600 50 S HA 0.104 4.579 4.470 0.009 0.000 0.265 50 S C -0.268 174.074 174.600 -0.429 0.000 1.325 50 S CA -0.471 57.511 58.200 -0.363 0.000 1.002 50 S CB 0.322 63.067 63.200 -0.758 0.000 0.921 50 S HN 0.614 nan 8.310 nan 0.000 0.554 51 H N 1.055 119.757 119.070 -0.613 0.000 2.866 51 H HA 0.343 4.904 4.556 0.009 0.000 0.287 51 H C -1.902 173.218 175.328 -0.347 0.000 1.106 51 H CA -0.581 55.250 56.048 -0.361 0.000 1.396 51 H CB -0.117 29.548 29.762 -0.160 0.000 1.469 51 H HN 0.369 nan 8.280 nan 0.000 0.500 52 F N 4.098 123.988 119.950 -0.099 0.000 2.361 52 F HA 0.408 4.941 4.527 0.010 0.000 0.364 52 F C 0.780 176.521 175.800 -0.098 0.000 1.117 52 F CA -0.799 57.191 58.000 -0.017 0.000 1.071 52 F CB 0.815 39.857 39.000 0.071 0.000 1.188 52 F HN 0.281 nan 8.300 nan 0.000 0.464 53 R N 2.721 123.300 120.500 0.132 0.000 2.288 53 R HA 0.160 4.505 4.340 0.009 0.000 0.330 53 R C 0.068 176.439 176.300 0.119 0.000 1.069 53 R CA -0.285 55.862 56.100 0.079 0.000 0.941 53 R CB 0.444 30.816 30.300 0.120 0.000 0.998 53 R HN 0.623 nan 8.270 nan 0.000 0.452 54 E N 1.638 121.884 120.200 0.075 0.000 2.392 54 E HA 0.082 4.437 4.350 0.009 0.000 0.264 54 E C -0.188 176.464 176.600 0.086 0.000 1.024 54 E CA -0.285 56.158 56.400 0.073 0.000 0.903 54 E CB 0.933 30.648 29.700 0.024 0.000 0.963 54 E HN 0.569 nan 8.360 nan 0.000 0.432 55 A N 3.935 126.821 122.820 0.111 0.000 2.451 55 A HA 0.076 4.401 4.320 0.009 0.000 0.266 55 A C 0.926 178.549 177.584 0.066 0.000 1.119 55 A CA -0.078 52.028 52.037 0.116 0.000 0.786 55 A CB 0.031 19.137 19.000 0.177 0.000 1.061 55 A HN 0.693 nan 8.150 nan 0.000 0.503 56 L N 1.112 122.367 121.223 0.053 0.000 2.341 56 L HA 0.070 4.415 4.340 0.009 0.000 0.214 56 L C 0.664 177.546 176.870 0.019 0.000 1.115 56 L CA 0.655 55.515 54.840 0.032 0.000 0.820 56 L CB 0.073 42.151 42.059 0.032 0.000 0.944 56 L HN 0.648 nan 8.230 nan 0.000 0.452 57 D N 0.797 121.205 120.400 0.014 0.000 3.010 57 D HA 0.313 4.958 4.640 0.009 0.000 0.347 57 D C -0.091 176.177 176.300 -0.053 0.000 1.340 57 D CA -0.070 53.926 54.000 -0.007 0.000 0.858 57 D CB 0.555 41.356 40.800 0.003 0.000 1.111 57 D HN 0.051 nan 8.370 nan 0.000 0.482 58 A N 1.201 123.973 122.820 -0.080 0.000 2.286 58 A HA 0.681 5.006 4.320 0.009 0.000 0.286 58 A C -2.184 175.281 177.584 -0.198 0.000 1.097 58 A CA -1.004 50.883 52.037 -0.249 0.000 0.821 58 A CB 0.200 19.069 19.000 -0.219 0.000 1.076 58 A HN 0.181 nan 8.150 nan 0.000 0.490 59 P HA 0.201 nan 4.420 nan 0.000 0.270 59 P C -0.808 176.602 177.300 0.184 0.000 1.223 59 P CA -0.130 62.928 63.100 -0.069 0.000 0.785 59 P CB 0.380 32.041 31.700 -0.065 0.000 0.923 60 D N -0.206 120.271 120.400 0.129 0.000 2.432 60 D HA 0.018 4.663 4.640 0.009 0.000 0.258 60 D C 0.976 177.203 176.300 -0.121 0.000 1.146 60 D CA -0.508 53.594 54.000 0.170 0.000 1.015 60 D CB -0.138 40.719 40.800 0.094 0.000 1.107 60 D HN 0.348 nan 8.370 nan 0.000 0.529 61 Y N 0.626 120.667 120.300 -0.433 0.000 2.097 61 Y HA -0.253 4.304 4.550 0.011 0.000 0.282 61 Y C 2.471 178.105 175.900 -0.442 0.000 1.152 61 Y CA 3.040 60.623 58.100 -0.860 0.000 1.136 61 Y CB -0.494 37.671 38.460 -0.492 0.000 0.975 61 Y HN 0.444 nan 8.280 nan 0.000 0.498 62 S N -0.882 114.685 115.700 -0.223 0.000 2.423 62 S HA -0.086 4.389 4.470 0.009 0.000 0.231 62 S C 2.225 176.679 174.600 -0.243 0.000 1.014 62 S CA 0.786 58.846 58.200 -0.233 0.000 0.965 62 S CB -1.259 61.900 63.200 -0.068 0.000 0.785 62 S HN 0.553 nan 8.310 nan 0.000 0.495 63 G N 1.279 109.961 108.800 -0.196 0.000 2.559 63 G HA2 -0.018 3.947 3.960 0.009 0.000 0.216 63 G HA3 -0.018 3.947 3.960 0.009 0.000 0.216 63 G C 1.312 176.114 174.900 -0.163 0.000 1.126 63 G CA 0.563 45.578 45.100 -0.141 0.000 0.778 63 G HN 0.419 nan 8.290 nan 0.000 0.543 64 M N -0.294 119.148 119.600 -0.264 0.000 2.506 64 M HA 0.169 4.654 4.480 0.009 0.000 0.260 64 M C 2.255 178.415 176.300 -0.234 0.000 1.104 64 M CA 0.424 55.593 55.300 -0.218 0.000 1.112 64 M CB -0.427 32.006 32.600 -0.278 0.000 1.401 64 M HN 0.302 nan 8.290 nan 0.000 0.473 65 R N 0.515 120.850 120.500 -0.274 0.000 2.093 65 R HA -0.002 4.343 4.340 0.009 0.000 0.224 65 R C 0.488 176.676 176.300 -0.187 0.000 1.101 65 R CA 0.951 56.907 56.100 -0.239 0.000 0.979 65 R CB 0.555 30.711 30.300 -0.241 0.000 0.877 65 R HN 0.315 nan 8.270 nan 0.000 0.441 66 Q N -0.354 119.343 119.800 -0.172 0.000 2.353 66 Q HA 0.353 4.698 4.340 0.009 0.000 0.275 66 Q C -1.865 174.045 176.000 -0.150 0.000 1.029 66 Q CA -0.634 55.070 55.803 -0.165 0.000 0.848 66 Q CB 2.627 31.288 28.738 -0.127 0.000 1.390 66 Q HN 0.162 nan 8.270 nan 0.000 0.401 67 S N -0.002 115.599 115.700 -0.165 0.000 2.595 67 S HA 0.697 5.172 4.470 0.009 0.000 0.270 67 S C -0.737 173.761 174.600 -0.169 0.000 1.145 67 S CA -0.501 57.623 58.200 -0.127 0.000 0.825 67 S CB 1.356 64.493 63.200 -0.105 0.000 1.107 67 S HN 0.757 nan 8.310 nan 0.000 0.461 68 G N -0.054 108.684 108.800 -0.104 0.000 2.557 68 G HA2 0.610 4.575 3.960 0.009 0.000 0.292 68 G HA3 0.610 4.575 3.960 0.009 0.000 0.292 68 G C -0.709 174.088 174.900 -0.172 0.000 1.237 68 G CA -0.640 44.392 45.100 -0.113 0.000 0.978 68 G HN 0.415 nan 8.290 nan 0.000 0.498 69 F N -0.569 119.293 119.950 -0.146 0.000 2.602 69 F HA 0.251 4.780 4.527 0.003 0.000 0.367 69 F C 0.889 176.522 175.800 -0.279 0.000 1.126 69 F CA 0.929 58.695 58.000 -0.390 0.000 1.321 69 F CB 0.028 38.617 39.000 -0.685 0.000 1.094 69 F HN 0.406 nan 8.300 nan 0.000 0.594 70 F N -0.740 119.319 119.950 0.183 0.000 2.656 70 F HA -0.259 4.278 4.527 0.017 0.000 0.381 70 F C 0.980 176.814 175.800 0.057 0.000 0.603 70 F CA -0.362 57.701 58.000 0.106 0.000 1.335 70 F CB -2.166 36.894 39.000 0.100 0.000 1.836 70 F HN 0.529 nan 8.300 nan 0.000 0.290 71 A N 1.309 124.214 122.820 0.141 0.000 2.520 71 A HA 0.542 4.867 4.320 0.009 0.000 0.245 71 A C 0.344 177.982 177.584 0.090 0.000 1.072 71 A CA 0.623 52.713 52.037 0.088 0.000 0.761 71 A CB 0.273 19.285 19.000 0.020 0.000 1.004 71 A HN 0.377 nan 8.150 nan 0.000 0.499 72 M N 1.496 121.153 119.600 0.094 0.000 2.575 72 M HA 0.492 4.978 4.480 0.009 0.000 0.284 72 M C -0.537 175.828 176.300 0.109 0.000 1.253 72 M CA -0.348 55.020 55.300 0.114 0.000 0.861 72 M CB 2.682 35.345 32.600 0.105 0.000 1.733 72 M HN 0.628 nan 8.290 nan 0.000 0.462 73 S N 1.046 116.854 115.700 0.181 0.000 2.668 73 S HA 0.321 4.796 4.470 0.009 0.000 0.277 73 S C -0.760 174.040 174.600 0.334 0.000 1.170 73 S CA -0.322 57.961 58.200 0.138 0.000 0.994 73 S CB 0.921 64.055 63.200 -0.109 0.000 1.051 73 S HN 0.763 nan 8.310 nan 0.000 0.484 74 Q N 2.293 122.243 119.800 0.249 0.000 2.457 74 Q HA -0.217 4.128 4.340 0.009 0.000 0.283 74 Q C 0.928 177.113 176.000 0.308 0.000 1.234 74 Q CA 1.418 57.406 55.803 0.309 0.000 0.877 74 Q CB -2.170 26.825 28.738 0.429 0.000 1.250 74 Q HN 1.894 nan 8.270 nan 0.000 0.481 75 G N -1.417 107.486 108.800 0.171 0.000 2.179 75 G HA2 -0.328 3.637 3.960 0.009 0.000 0.260 75 G HA3 -0.328 3.637 3.960 0.009 0.000 0.260 75 G C -0.173 174.649 174.900 -0.130 0.000 0.977 75 G CA 0.232 45.329 45.100 -0.004 0.000 0.641 75 G HN 0.303 nan 8.290 nan 0.000 0.533 76 F N 1.812 121.834 119.950 0.120 0.000 2.410 76 F HA 0.505 5.036 4.527 0.007 0.000 0.349 76 F C 1.015 176.819 175.800 0.007 0.000 1.117 76 F CA -0.611 57.425 58.000 0.061 0.000 1.104 76 F CB 1.215 40.329 39.000 0.191 0.000 1.122 76 F HN 0.073 nan 8.300 nan 0.000 0.483 77 Q N 4.113 123.883 119.800 -0.050 0.000 2.332 77 Q HA 0.361 4.706 4.340 0.009 0.000 0.263 77 Q C -0.843 175.164 176.000 0.012 0.000 0.979 77 Q CA -0.227 55.522 55.803 -0.091 0.000 0.885 77 Q CB 1.135 29.659 28.738 -0.358 0.000 1.218 77 Q HN 0.553 nan 8.270 nan 0.000 0.405 78 L N 2.392 123.647 121.223 0.054 0.000 2.264 78 L HA 0.446 4.791 4.340 0.009 0.000 0.289 78 L C -0.108 176.750 176.870 -0.020 0.000 1.044 78 L CA -0.268 54.599 54.840 0.046 0.000 0.807 78 L CB 0.860 42.950 42.059 0.051 0.000 1.192 78 L HN 0.661 nan 8.230 nan 0.000 0.425 79 E N 2.753 122.949 120.200 -0.006 0.000 2.260 79 E HA 0.487 4.842 4.350 0.009 0.000 0.266 79 E C -1.556 174.980 176.600 -0.107 0.000 0.887 79 E CA -0.322 56.023 56.400 -0.092 0.000 0.777 79 E CB 2.092 31.816 29.700 0.040 0.000 1.205 79 E HN 0.469 nan 8.360 nan 0.000 0.414 80 S N 4.227 119.706 115.700 -0.369 0.000 2.649 80 S HA 0.391 4.866 4.470 0.009 0.000 0.274 80 S C -1.618 172.710 174.600 -0.453 0.000 1.176 80 S CA -0.680 57.368 58.200 -0.253 0.000 0.988 80 S CB 0.608 63.707 63.200 -0.170 0.000 1.071 80 S HN 0.562 nan 8.310 nan 0.000 0.478 81 H N 1.782 120.856 119.070 0.006 0.000 2.731 81 H HA 0.484 5.037 4.556 -0.004 0.000 0.368 81 H C 0.865 176.186 175.328 -0.012 0.000 1.168 81 H CA -0.483 55.551 56.048 -0.024 0.000 1.181 81 H CB 1.369 31.120 29.762 -0.018 0.000 1.743 81 H HN 0.794 nan 8.280 nan 0.000 0.547 82 G N -0.712 108.152 108.800 0.106 0.000 2.554 82 G HA2 0.296 4.262 3.960 0.009 0.000 0.238 82 G HA3 0.296 4.262 3.960 0.009 0.000 0.238 82 G C 0.880 175.817 174.900 0.062 0.000 1.259 82 G CA 0.344 45.475 45.100 0.053 0.000 0.843 82 G HN 0.928 nan 8.290 nan 0.000 0.582 83 G N -0.077 108.744 108.800 0.035 0.000 2.143 83 G HA2 -0.169 3.797 3.960 0.009 0.000 0.248 83 G HA3 -0.169 3.797 3.960 0.009 0.000 0.248 83 G C -0.022 174.911 174.900 0.056 0.000 0.991 83 G CA 0.789 45.910 45.100 0.034 0.000 0.689 83 G HN 1.109 nan 8.290 nan 0.000 0.522 84 D N -1.651 118.790 120.400 0.068 0.000 2.947 84 D HA 0.489 5.134 4.640 0.009 0.000 0.224 84 D C 0.824 177.143 176.300 0.032 0.000 1.230 84 D CA 0.112 54.180 54.000 0.113 0.000 0.871 84 D CB 1.750 42.684 40.800 0.223 0.000 1.671 84 D HN 0.654 nan 8.370 nan 0.000 0.507 85 V N 0.494 120.355 119.914 -0.089 0.000 3.514 85 V HA 0.493 4.618 4.120 0.009 0.000 0.301 85 V C -0.373 175.389 176.094 -0.554 0.000 1.346 85 V CA 0.215 62.315 62.300 -0.334 0.000 1.156 85 V CB -1.295 30.269 31.823 -0.431 0.000 1.029 85 V HN 0.249 nan 8.190 nan 0.000 0.428 86 F N 0.232 120.159 119.950 -0.040 0.000 2.575 86 F HA 0.806 5.337 4.527 0.007 0.000 0.330 86 F C 0.104 175.748 175.800 -0.259 0.000 1.056 86 F CA -1.116 56.780 58.000 -0.174 0.000 0.964 86 F CB 2.064 40.892 39.000 -0.288 0.000 1.258 86 F HN -0.104 nan 8.300 nan 0.000 0.484 87 M N 2.344 121.886 119.600 -0.098 0.000 2.243 87 M HA 0.396 4.881 4.480 0.009 0.000 0.324 87 M C -1.121 175.050 176.300 -0.215 0.000 1.031 87 M CA -0.479 54.743 55.300 -0.130 0.000 0.949 87 M CB 1.663 34.178 32.600 -0.141 0.000 1.615 87 M HN 0.504 nan 8.290 nan 0.000 0.430 88 H N 1.310 120.356 119.070 -0.039 0.000 2.499 88 H HA 0.764 5.322 4.556 0.003 0.000 0.340 88 H C -0.869 174.311 175.328 -0.247 0.000 1.148 88 H CA -0.739 55.242 56.048 -0.111 0.000 1.215 88 H CB 1.926 31.674 29.762 -0.023 0.000 1.529 88 H HN 0.800 nan 8.280 nan 0.000 0.510 89 A N 2.410 124.972 122.820 -0.429 0.000 2.359 89 A HA 0.502 4.827 4.320 0.009 0.000 0.303 89 A C -1.199 176.303 177.584 -0.136 0.000 1.066 89 A CA -0.771 50.973 52.037 -0.489 0.000 0.730 89 A CB 0.688 18.850 19.000 -1.397 0.000 1.211 89 A HN 0.972 nan 8.150 nan 0.000 0.439 90 H N -0.158 118.946 119.070 0.057 0.000 2.954 90 H HA 0.677 5.238 4.556 0.007 0.000 0.361 90 H C -0.653 174.691 175.328 0.026 0.000 1.122 90 H CA -0.767 55.332 56.048 0.086 0.000 1.217 90 H CB 0.982 30.736 29.762 -0.013 0.000 1.776 90 H HN 0.602 nan 8.280 nan 0.000 0.533 91 R N 1.364 121.782 120.500 -0.137 0.000 2.489 91 R HA 0.161 4.506 4.340 0.009 0.000 0.287 91 R C 1.301 177.477 176.300 -0.207 0.000 1.053 91 R CA 0.921 56.775 56.100 -0.410 0.000 1.036 91 R CB 0.665 30.702 30.300 -0.438 0.000 0.966 91 R HN 0.998 nan 8.270 nan 0.000 0.432 92 E N 2.508 122.575 120.200 -0.222 0.000 2.038 92 E HA -0.205 4.150 4.350 0.009 0.000 0.195 92 E C 0.890 177.454 176.600 -0.059 0.000 1.000 92 E CA 1.974 58.311 56.400 -0.105 0.000 0.803 92 E CB -0.881 28.771 29.700 -0.079 0.000 0.750 92 E HN 0.843 nan 8.360 nan 0.000 0.448 93 N N 2.199 120.845 118.700 -0.089 0.000 2.801 93 N HA 0.481 5.226 4.740 0.009 0.000 0.235 93 N C -2.768 172.702 175.510 -0.066 0.000 1.069 93 N CA -1.314 51.701 53.050 -0.058 0.000 0.946 93 N CB 0.433 38.891 38.487 -0.048 0.000 1.212 93 N HN 0.157 nan 8.380 nan 0.000 0.509 94 P HA 0.090 nan 4.420 nan 0.000 0.267 94 P C 0.366 177.663 177.300 -0.006 0.000 1.209 94 P CA 0.105 63.193 63.100 -0.019 0.000 0.763 94 P CB 0.991 32.695 31.700 0.007 0.000 0.816 95 Q N 0.887 120.688 119.800 0.001 0.000 2.172 95 Q HA -0.027 4.319 4.340 0.009 0.000 0.200 95 Q C 0.136 176.159 176.000 0.039 0.000 0.964 95 Q CA 0.884 56.700 55.803 0.021 0.000 0.855 95 Q CB 0.010 28.767 28.738 0.032 0.000 0.918 95 Q HN 0.483 nan 8.270 nan 0.000 0.444 96 C N 2.055 121.386 119.300 0.051 0.000 2.415 96 C HA 0.191 4.656 4.460 0.009 0.000 0.369 96 C C 1.176 176.187 174.990 0.034 0.000 1.279 96 C CA -0.648 58.404 59.018 0.056 0.000 1.886 96 C CB 0.470 28.261 27.740 0.086 0.000 2.468 96 C HN 0.312 nan 8.230 nan 0.000 0.553 97 K N 1.890 122.303 120.400 0.022 0.000 2.353 97 K HA 0.160 4.485 4.320 0.009 0.000 0.195 97 K C 1.031 177.631 176.600 -0.000 0.000 1.031 97 K CA 0.077 56.370 56.287 0.011 0.000 1.079 97 K CB 0.060 32.566 32.500 0.010 0.000 0.857 97 K HN 0.847 nan 8.250 nan 0.000 0.535 98 G N 1.007 109.798 108.800 -0.015 0.000 2.562 98 G HA2 0.161 4.126 3.960 0.009 0.000 0.275 98 G HA3 0.161 4.126 3.960 0.009 0.000 0.275 98 G C -0.625 174.267 174.900 -0.014 0.000 1.196 98 G CA -0.447 44.630 45.100 -0.038 0.000 0.908 98 G HN -0.040 nan 8.290 nan 0.000 0.524 99 D N -0.435 119.955 120.400 -0.017 0.000 2.345 99 D HA 0.149 4.794 4.640 0.009 0.000 0.247 99 D C 0.214 176.545 176.300 0.052 0.000 1.108 99 D CA -0.128 53.885 54.000 0.022 0.000 0.894 99 D CB 1.041 41.845 40.800 0.007 0.000 1.203 99 D HN 0.094 nan 8.370 nan 0.000 0.430 100 F N 1.550 121.469 119.950 -0.053 0.000 2.623 100 F HA 0.152 4.686 4.527 0.011 0.000 0.383 100 F C 0.750 176.528 175.800 -0.037 0.000 1.077 100 F CA -0.477 57.499 58.000 -0.040 0.000 1.268 100 F CB 0.534 39.514 39.000 -0.033 0.000 1.053 100 F HN 0.325 nan 8.300 nan 0.000 0.571 101 A N 4.235 126.693 122.820 -0.604 0.000 2.564 101 A HA 0.515 4.840 4.320 0.009 0.000 0.279 101 A C 1.331 178.487 177.584 -0.713 0.000 1.232 101 A CA 0.314 52.051 52.037 -0.499 0.000 0.950 101 A CB -0.748 18.119 19.000 -0.222 0.000 1.138 101 A HN 1.813 nan 8.150 nan 0.000 0.526 102 G N -0.346 107.499 108.800 -1.590 0.000 2.213 102 G HA2 -0.199 3.766 3.960 0.009 0.000 0.236 102 G HA3 -0.199 3.766 3.960 0.009 0.000 0.236 102 G C -0.271 174.311 174.900 -0.531 0.000 0.991 102 G CA 0.090 44.567 45.100 -1.038 0.000 0.629 102 G HN 0.473 nan 8.290 nan 0.000 0.517 103 D N 1.829 121.948 120.400 -0.469 0.000 2.348 103 D HA 0.485 5.130 4.640 0.009 0.000 0.253 103 D C 0.631 176.842 176.300 -0.148 0.000 1.161 103 D CA 0.800 54.599 54.000 -0.335 0.000 0.876 103 D CB 1.092 41.411 40.800 -0.802 0.000 1.160 103 D HN 0.788 nan 8.370 nan 0.000 0.459 104 K N 0.838 121.053 120.400 -0.309 0.000 2.551 104 K HA 0.535 4.860 4.320 0.009 0.000 0.269 104 K C -1.529 174.779 176.600 -0.486 0.000 0.949 104 K CA -0.835 55.260 56.287 -0.320 0.000 0.849 104 K CB 1.276 33.622 32.500 -0.256 0.000 1.411 104 K HN 0.105 nan 8.250 nan 0.000 0.432 105 F N 0.521 120.410 119.950 -0.102 0.000 2.522 105 F HA 0.424 4.956 4.527 0.008 0.000 0.324 105 F C 0.004 175.630 175.800 -0.290 0.000 1.077 105 F CA -0.775 57.190 58.000 -0.059 0.000 0.944 105 F CB 1.906 40.936 39.000 0.051 0.000 1.175 105 F HN 0.541 nan 8.300 nan 0.000 0.468 106 H N 1.456 120.717 119.070 0.318 0.000 2.573 106 H HA 0.678 5.238 4.556 0.008 0.000 0.351 106 H C -0.833 174.633 175.328 0.229 0.000 1.163 106 H CA -0.812 55.376 56.048 0.234 0.000 1.205 106 H CB 1.943 31.829 29.762 0.206 0.000 1.605 106 H HN 0.371 nan 8.280 nan 0.000 0.525 107 I N 1.368 122.149 120.570 0.352 0.000 2.436 107 I HA 0.279 4.454 4.170 0.009 0.000 0.289 107 I C -0.569 175.736 176.117 0.313 0.000 1.010 107 I CA -0.491 60.947 61.300 0.231 0.000 1.098 107 I CB 1.817 39.800 38.000 -0.028 0.000 1.266 107 I HN 0.452 nan 8.210 nan 0.000 0.434 108 S N 5.686 121.547 115.700 0.268 0.000 2.530 108 S HA 0.623 5.098 4.470 0.009 0.000 0.322 108 S C -0.167 174.539 174.600 0.178 0.000 1.085 108 S CA -0.678 57.632 58.200 0.182 0.000 1.096 108 S CB 1.641 64.874 63.200 0.055 0.000 0.988 108 S HN 0.472 nan 8.310 nan 0.000 0.466 109 V N 1.469 121.479 119.914 0.160 0.000 3.158 109 V HA 0.598 4.723 4.120 0.009 0.000 0.315 109 V C -0.124 176.002 176.094 0.053 0.000 1.148 109 V CA -1.327 61.056 62.300 0.138 0.000 1.042 109 V CB 1.367 33.268 31.823 0.130 0.000 1.101 109 V HN 0.795 nan 8.190 nan 0.000 0.448 110 Q N 0.662 120.483 119.800 0.035 0.000 2.315 110 Q HA 0.090 4.436 4.340 0.009 0.000 0.289 110 Q C 1.327 177.325 176.000 -0.004 0.000 1.044 110 Q CA 0.465 56.268 55.803 -0.000 0.000 0.920 110 Q CB 0.597 29.335 28.738 -0.000 0.000 1.214 110 Q HN 0.800 nan 8.270 nan 0.000 0.392 111 R N 2.809 123.299 120.500 -0.017 0.000 2.119 111 R HA -0.240 4.106 4.340 0.009 0.000 0.246 111 R C 0.771 177.048 176.300 -0.039 0.000 1.146 111 R CA 2.341 58.426 56.100 -0.025 0.000 0.962 111 R CB 0.183 30.467 30.300 -0.027 0.000 0.863 111 R HN 0.691 nan 8.270 nan 0.000 0.442 112 E N -0.144 120.036 120.200 -0.034 0.000 2.502 112 E HA -0.057 4.298 4.350 0.009 0.000 0.194 112 E C 0.728 177.297 176.600 -0.051 0.000 1.062 112 E CA 0.566 56.941 56.400 -0.042 0.000 0.867 112 E CB 0.438 30.120 29.700 -0.030 0.000 0.888 112 E HN 0.460 nan 8.360 nan 0.000 0.510 113 Q N -0.500 119.275 119.800 -0.041 0.000 2.198 113 Q HA 0.137 4.482 4.340 0.009 0.000 0.209 113 Q C 1.228 177.201 176.000 -0.046 0.000 0.848 113 Q CA -0.114 55.668 55.803 -0.036 0.000 0.974 113 Q CB 0.879 29.612 28.738 -0.007 0.000 1.115 113 Q HN 0.115 nan 8.270 nan 0.000 0.494 114 V N 1.538 121.391 119.914 -0.102 0.000 2.343 114 V HA -0.190 3.935 4.120 0.009 0.000 0.247 114 V C -0.833 175.108 176.094 -0.255 0.000 1.051 114 V CA 1.912 64.126 62.300 -0.143 0.000 1.036 114 V CB -1.217 30.444 31.823 -0.271 0.000 0.654 114 V HN 0.280 nan 8.190 nan 0.000 0.451 115 P HA -0.143 nan 4.420 nan 0.000 0.217 115 P C 1.642 178.942 177.300 -0.001 0.000 1.150 115 P CA 1.206 64.094 63.100 -0.353 0.000 0.832 115 P CB -0.020 31.524 31.700 -0.260 0.000 0.787 116 Q N -0.470 119.323 119.800 -0.012 0.000 2.079 116 Q HA -0.073 4.272 4.340 0.009 0.000 0.200 116 Q C 2.276 178.299 176.000 0.037 0.000 0.974 116 Q CA 1.900 57.717 55.803 0.022 0.000 0.840 116 Q CB -1.265 27.469 28.738 -0.008 0.000 0.898 116 Q HN 0.159 nan 8.270 nan 0.000 0.430 117 A N -0.074 122.775 122.820 0.048 0.000 1.902 117 A HA -0.183 4.142 4.320 0.009 0.000 0.217 117 A C 1.946 179.572 177.584 0.071 0.000 1.181 117 A CA 1.187 53.229 52.037 0.008 0.000 0.623 117 A CB -0.888 18.147 19.000 0.058 0.000 0.818 117 A HN 0.454 nan 8.150 nan 0.000 0.443 118 F N 0.616 120.685 119.950 0.198 0.000 2.095 118 F HA -0.282 4.252 4.527 0.010 0.000 0.298 118 F C 2.551 178.429 175.800 0.131 0.000 1.104 118 F CA 2.428 60.609 58.000 0.301 0.000 1.232 118 F CB -0.241 39.019 39.000 0.434 0.000 0.987 118 F HN 0.353 nan 8.300 nan 0.000 0.475 119 Q N 1.033 121.046 119.800 0.356 0.000 2.077 119 Q HA -0.212 4.133 4.340 0.009 0.000 0.206 119 Q C 2.095 178.102 176.000 0.012 0.000 0.989 119 Q CA 2.386 58.306 55.803 0.195 0.000 0.853 119 Q CB -0.832 27.993 28.738 0.146 0.000 0.907 119 Q HN 0.450 nan 8.270 nan 0.000 0.418 120 A N -0.121 122.664 122.820 -0.058 0.000 1.933 120 A HA -0.066 4.259 4.320 0.009 0.000 0.218 120 A C 2.029 179.469 177.584 -0.239 0.000 1.175 120 A CA 1.468 53.418 52.037 -0.146 0.000 0.628 120 A CB -0.523 18.367 19.000 -0.184 0.000 0.814 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 L N 0.284 121.306 121.223 -0.335 0.000 2.529 121 L HA -0.038 4.307 4.340 0.009 0.000 0.223 121 L C 2.682 179.294 176.870 -0.431 0.000 1.113 121 L CA 0.836 55.387 54.840 -0.482 0.000 0.861 121 L CB -0.220 41.402 42.059 -0.727 0.000 1.012 121 L HN 0.548 nan 8.230 nan 0.000 0.461 122 S N 0.154 115.662 115.700 -0.320 0.000 2.382 122 S HA -0.143 4.332 4.470 0.009 0.000 0.228 122 S C 2.109 176.729 174.600 0.033 0.000 1.027 122 S CA 1.103 59.215 58.200 -0.147 0.000 0.991 122 S CB -0.987 62.200 63.200 -0.021 0.000 0.823 122 S HN 0.423 nan 8.310 nan 0.000 0.469 123 G N 1.609 110.386 108.800 -0.038 0.000 2.442 123 G HA2 -0.050 3.915 3.960 0.009 0.000 0.219 123 G HA3 -0.050 3.915 3.960 0.009 0.000 0.219 123 G C 1.431 176.328 174.900 -0.005 0.000 1.141 123 G CA 0.970 46.070 45.100 0.001 0.000 0.763 123 G HN 0.517 nan 8.290 nan 0.000 0.554 124 L N -0.487 120.660 121.223 -0.127 0.000 2.102 124 L HA 0.214 4.559 4.340 0.009 0.000 0.202 124 L C 2.767 179.611 176.870 -0.044 0.000 1.076 124 L CA 0.246 55.005 54.840 -0.135 0.000 0.761 124 L CB -0.230 41.558 42.059 -0.451 0.000 0.921 124 L HN 0.132 nan 8.230 nan 0.000 0.444 125 L N -1.345 119.696 121.223 -0.302 0.000 2.201 125 L HA -0.148 4.197 4.340 0.009 0.000 0.212 125 L C 1.520 178.029 176.870 -0.601 0.000 1.105 125 L CA 1.135 55.614 54.840 -0.602 0.000 0.775 125 L CB -0.182 41.068 42.059 -1.348 0.000 0.913 125 L HN 0.193 nan 8.230 nan 0.000 0.440 126 F N -1.158 118.681 119.950 -0.185 0.000 2.641 126 F HA 0.137 4.668 4.527 0.006 0.000 0.302 126 F C 1.495 177.400 175.800 0.175 0.000 1.098 126 F CA -0.307 57.626 58.000 -0.112 0.000 1.318 126 F CB 0.136 39.146 39.000 0.017 0.000 1.035 126 F HN -0.161 nan 8.300 nan 0.000 0.551 127 S N 0.704 116.560 115.700 0.261 0.000 2.549 127 S HA 0.072 4.548 4.470 0.009 0.000 0.283 127 S C 1.669 176.474 174.600 0.342 0.000 1.320 127 S CA -0.314 58.050 58.200 0.273 0.000 1.058 127 S CB 0.938 64.269 63.200 0.218 0.000 0.882 127 S HN 0.269 nan 8.310 nan 0.000 0.498 128 V N 1.778 121.863 119.914 0.285 0.000 2.828 128 V HA -0.029 4.096 4.120 0.009 0.000 0.260 128 V C 1.012 177.223 176.094 0.195 0.000 1.101 128 V CA 1.843 64.279 62.300 0.226 0.000 1.123 128 V CB -0.580 31.343 31.823 0.166 0.000 0.704 128 V HN 0.791 nan 8.190 nan 0.000 0.493 129 D N 0.233 120.774 120.400 0.235 0.000 2.369 129 D HA 0.161 4.806 4.640 0.009 0.000 0.211 129 D C 1.122 177.575 176.300 0.254 0.000 1.077 129 D CA 0.565 54.730 54.000 0.275 0.000 0.842 129 D CB 0.638 41.667 40.800 0.381 0.000 0.947 129 D HN 0.526 nan 8.370 nan 0.000 0.509 130 S N 2.139 117.885 115.700 0.076 0.000 2.549 130 S HA 0.066 4.542 4.470 0.009 0.000 0.286 130 S C -1.518 172.919 174.600 -0.272 0.000 1.314 130 S CA -0.922 57.055 58.200 -0.373 0.000 1.062 130 S CB 1.217 64.211 63.200 -0.344 0.000 0.865 130 S HN -0.064 nan 8.310 nan 0.000 0.498 131 P HA 0.184 nan 4.420 nan 0.000 0.249 131 P C -0.245 177.008 177.300 -0.079 0.000 1.229 131 P CA 0.179 63.191 63.100 -0.147 0.000 0.788 131 P CB -0.033 31.626 31.700 -0.069 0.000 1.072 132 I N 1.550 122.012 120.570 -0.180 0.000 2.291 132 I HA 0.127 4.302 4.170 0.009 0.000 0.290 132 I C 1.051 177.339 176.117 0.285 0.000 1.050 132 I CA -0.301 61.050 61.300 0.084 0.000 1.245 132 I CB 0.778 38.829 38.000 0.084 0.000 1.405 132 I HN -0.201 nan 8.210 nan 0.000 0.478 133 D N 4.521 125.076 120.400 0.259 0.000 2.224 133 D HA -0.048 4.597 4.640 0.009 0.000 0.205 133 D C 0.864 177.377 176.300 0.356 0.000 0.965 133 D CA 1.242 55.389 54.000 0.246 0.000 0.852 133 D CB 0.819 41.692 40.800 0.123 0.000 0.947 133 D HN 0.440 nan 8.370 nan 0.000 0.494 134 K N 0.298 120.922 120.400 0.374 0.000 2.513 134 K HA 0.294 4.619 4.320 0.009 0.000 0.251 134 K C -1.516 175.389 176.600 0.509 0.000 0.939 134 K CA -0.795 55.687 56.287 0.325 0.000 0.793 134 K CB 1.961 34.544 32.500 0.139 0.000 1.241 134 K HN -0.036 nan 8.250 nan 0.000 0.431 135 W N 2.506 123.984 121.300 0.298 0.000 3.025 135 W HA 0.545 5.213 4.660 0.012 0.000 0.343 135 W C -1.897 174.748 176.519 0.210 0.000 1.246 135 W CA -0.920 56.567 57.345 0.237 0.000 1.178 135 W CB 0.622 30.140 29.460 0.098 0.000 1.463 135 W HN 0.581 nan 8.180 nan 0.000 0.578 136 K N 0.337 121.028 120.400 0.485 0.000 2.556 136 K HA 0.751 5.076 4.320 0.009 0.000 0.274 136 K C -2.436 174.396 176.600 0.386 0.000 0.966 136 K CA -0.866 55.546 56.287 0.208 0.000 0.865 136 K CB 2.688 35.099 32.500 -0.150 0.000 1.444 136 K HN 0.403 nan 8.250 nan 0.000 0.433 137 V N 1.059 121.147 119.914 0.290 0.000 2.735 137 V HA 0.376 4.502 4.120 0.009 0.000 0.310 137 V C -0.829 175.395 176.094 0.217 0.000 1.061 137 V CA -0.355 62.043 62.300 0.163 0.000 0.913 137 V CB 2.223 34.135 31.823 0.148 0.000 1.005 137 V HN 0.949 nan 8.190 nan 0.000 0.428 138 T N 4.327 118.985 114.554 0.174 0.000 2.928 138 T HA 0.055 4.410 4.350 0.009 0.000 0.305 138 T C -0.208 174.487 174.700 -0.008 0.000 1.035 138 T CA 0.371 62.470 62.100 -0.001 0.000 1.145 138 T CB 0.175 69.012 68.868 -0.052 0.000 0.963 138 T HN 0.783 nan 8.240 nan 0.000 0.545 139 D N 3.450 123.775 120.400 -0.125 0.000 2.352 139 D HA 0.082 4.727 4.640 0.009 0.000 0.245 139 D C 0.991 177.269 176.300 -0.036 0.000 1.224 139 D CA -0.540 53.420 54.000 -0.067 0.000 0.879 139 D CB 0.549 41.264 40.800 -0.142 0.000 1.057 139 D HN 0.250 nan 8.370 nan 0.000 0.491 140 M N 2.313 121.961 119.600 0.080 0.000 2.557 140 M HA -0.044 4.441 4.480 0.009 0.000 0.259 140 M C 1.215 177.510 176.300 -0.008 0.000 1.086 140 M CA 0.710 56.018 55.300 0.013 0.000 1.096 140 M CB -0.342 32.260 32.600 0.002 0.000 1.424 140 M HN 0.397 nan 8.290 nan 0.000 0.488 141 E N 0.127 120.326 120.200 -0.002 0.000 2.371 141 E HA -0.010 4.345 4.350 0.009 0.000 0.194 141 E C 1.870 178.444 176.600 -0.043 0.000 1.012 141 E CA 0.614 57.002 56.400 -0.020 0.000 0.860 141 E CB 0.144 29.833 29.700 -0.020 0.000 0.811 141 E HN 0.538 nan 8.360 nan 0.000 0.502 142 R N -0.192 120.269 120.500 -0.065 0.000 2.257 142 R HA 0.163 4.508 4.340 0.009 0.000 0.195 142 R C 0.923 177.167 176.300 -0.094 0.000 0.921 142 R CA -0.082 55.971 56.100 -0.077 0.000 1.069 142 R CB 0.571 30.816 30.300 -0.091 0.000 1.115 142 R HN -0.082 nan 8.270 nan 0.000 0.571 143 V N 2.928 122.769 119.914 -0.121 0.000 2.999 143 V HA -0.072 4.053 4.120 0.009 0.000 0.307 143 V C -0.210 175.834 176.094 -0.084 0.000 1.084 143 V CA -0.081 62.137 62.300 -0.137 0.000 1.155 143 V CB 0.836 32.558 31.823 -0.168 0.000 0.975 143 V HN 0.210 nan 8.190 nan 0.000 0.490 144 D N 4.777 125.134 120.400 -0.072 0.000 2.451 144 D HA -0.021 4.624 4.640 0.009 0.000 0.254 144 D C 0.934 177.209 176.300 -0.042 0.000 1.204 144 D CA 0.352 54.325 54.000 -0.045 0.000 0.896 144 D CB 1.088 41.868 40.800 -0.033 0.000 1.136 144 D HN 0.579 nan 8.370 nan 0.000 0.499 145 Q N 2.852 122.632 119.800 -0.034 0.000 2.437 145 Q HA -0.132 4.213 4.340 0.009 0.000 0.210 145 Q C 0.942 176.928 176.000 -0.024 0.000 0.972 145 Q CA 1.060 56.844 55.803 -0.031 0.000 0.903 145 Q CB 0.078 28.800 28.738 -0.026 0.000 0.967 145 Q HN 0.726 nan 8.270 nan 0.000 0.486 146 Q N -0.340 119.448 119.800 -0.019 0.000 2.282 146 Q HA 0.129 4.474 4.340 0.009 0.000 0.206 146 Q C 0.324 176.318 176.000 -0.010 0.000 0.878 146 Q CA -0.236 55.559 55.803 -0.013 0.000 0.944 146 Q CB 0.789 29.521 28.738 -0.009 0.000 1.100 146 Q HN 0.034 nan 8.270 nan 0.000 0.509 147 S N 1.013 116.705 115.700 -0.013 0.000 2.573 147 S HA -0.019 4.456 4.470 0.009 0.000 0.277 147 S C 1.339 175.939 174.600 0.001 0.000 1.346 147 S CA -0.337 57.860 58.200 -0.005 0.000 1.034 147 S CB 0.728 63.920 63.200 -0.013 0.000 0.879 147 S HN 0.486 nan 8.310 nan 0.000 0.528 148 R N 1.923 122.429 120.500 0.009 0.000 2.249 148 R HA -0.058 4.287 4.340 0.009 0.000 0.230 148 R C 1.280 177.583 176.300 0.004 0.000 1.121 148 R CA 1.755 57.857 56.100 0.004 0.000 0.997 148 R CB -0.896 29.405 30.300 0.001 0.000 0.867 148 R HN 0.523 nan 8.270 nan 0.000 0.465 149 V N -3.737 116.196 119.914 0.032 0.000 3.444 149 V HA 0.523 4.648 4.120 0.009 0.000 0.308 149 V C 1.356 177.472 176.094 0.037 0.000 1.371 149 V CA 0.277 62.621 62.300 0.073 0.000 1.141 149 V CB 0.675 32.631 31.823 0.221 0.000 1.037 149 V HN 0.300 nan 8.190 nan 0.000 0.433 150 A N 1.199 124.020 122.820 0.001 0.000 1.970 150 A HA 0.275 4.600 4.320 0.009 0.000 0.204 150 A C 1.960 179.537 177.584 -0.013 0.000 1.325 150 A CA 1.299 53.325 52.037 -0.018 0.000 0.767 150 A CB -0.111 18.868 19.000 -0.034 0.000 0.949 150 A HN 1.030 nan 8.150 nan 0.000 0.481 151 V N -2.899 117.007 119.914 -0.012 0.000 3.041 151 V HA 0.508 4.633 4.120 0.009 0.000 0.260 151 V C 0.958 177.038 176.094 -0.024 0.000 1.105 151 V CA 0.969 63.257 62.300 -0.020 0.000 1.125 151 V CB -0.810 31.000 31.823 -0.022 0.000 0.730 151 V HN 0.782 nan 8.190 nan 0.000 0.479 152 G N -2.360 106.437 108.800 -0.004 0.000 2.561 152 G HA2 0.583 4.548 3.960 0.009 0.000 0.310 152 G HA3 0.583 4.548 3.960 0.009 0.000 0.310 152 G C 0.127 175.062 174.900 0.059 0.000 1.292 152 G CA -0.395 44.713 45.100 0.014 0.000 0.811 152 G HN 1.377 nan 8.290 nan 0.000 0.482 153 A N -1.218 121.669 122.820 0.111 0.000 2.704 153 A HA -0.199 4.126 4.320 0.009 0.000 0.299 153 A C 1.362 179.061 177.584 0.192 0.000 1.507 153 A CA 2.197 54.316 52.037 0.137 0.000 0.776 153 A CB -1.725 17.197 19.000 -0.130 0.000 1.027 153 A HN 0.848 nan 8.150 nan 0.000 0.475 154 Q N -1.540 118.387 119.800 0.213 0.000 2.432 154 Q HA 0.369 4.714 4.340 0.009 0.000 0.205 154 Q C 0.090 176.085 176.000 -0.008 0.000 0.945 154 Q CA 1.049 56.911 55.803 0.099 0.000 0.924 154 Q CB 0.220 28.951 28.738 -0.012 0.000 1.016 154 Q HN 0.834 nan 8.270 nan 0.000 0.503 155 F N -0.483 119.593 119.950 0.209 0.000 2.495 155 F HA 0.473 5.008 4.527 0.013 0.000 0.327 155 F C -0.086 175.830 175.800 0.193 0.000 1.103 155 F CA -0.986 57.134 58.000 0.200 0.000 0.949 155 F CB 2.160 41.200 39.000 0.066 0.000 1.142 155 F HN -0.392 nan 8.300 nan 0.000 0.457 156 T N 4.555 119.285 114.554 0.293 0.000 2.812 156 T HA 0.599 4.954 4.350 0.009 0.000 0.282 156 T C -0.984 173.688 174.700 -0.046 0.000 0.990 156 T CA -0.518 61.606 62.100 0.040 0.000 0.960 156 T CB 1.098 69.883 68.868 -0.139 0.000 0.948 156 T HN 0.131 nan 8.240 nan 0.000 0.438 157 L N 3.805 124.966 121.223 -0.102 0.000 2.325 157 L HA 0.499 4.844 4.340 0.009 0.000 0.281 157 L C -0.865 175.954 176.870 -0.085 0.000 1.004 157 L CA -0.760 54.119 54.840 0.065 0.000 0.823 157 L CB 0.672 42.865 42.059 0.223 0.000 1.236 157 L HN 0.615 nan 8.230 nan 0.000 0.415 158 Y N 2.393 122.804 120.300 0.186 0.000 2.308 158 Y HA 0.587 5.141 4.550 0.007 0.000 0.329 158 Y C 0.262 176.287 175.900 0.208 0.000 1.111 158 Y CA -0.744 57.424 58.100 0.113 0.000 1.179 158 Y CB 1.347 39.745 38.460 -0.103 0.000 1.201 158 Y HN 0.222 nan 8.280 nan 0.000 0.483 159 V N 4.078 124.227 119.914 0.392 0.000 2.513 159 V HA 0.465 4.590 4.120 0.009 0.000 0.299 159 V C -0.336 175.999 176.094 0.403 0.000 1.035 159 V CA -1.325 61.187 62.300 0.353 0.000 0.889 159 V CB 1.654 33.605 31.823 0.213 0.000 0.988 159 V HN 0.673 nan 8.190 nan 0.000 0.440 160 K N 4.150 124.747 120.400 0.328 0.000 2.371 160 K HA 0.535 4.860 4.320 0.009 0.000 0.251 160 K C -2.836 173.794 176.600 0.050 0.000 0.934 160 K CA -1.931 54.482 56.287 0.210 0.000 0.798 160 K CB 2.591 35.194 32.500 0.171 0.000 1.204 160 K HN 0.353 nan 8.250 nan 0.000 0.427 161 P HA -0.063 nan 4.420 nan 0.000 0.266 161 P C -0.121 177.085 177.300 -0.157 0.000 1.195 161 P CA 0.132 62.846 63.100 -0.643 0.000 0.768 161 P CB 0.526 31.777 31.700 -0.748 0.000 0.838 162 D N 1.952 122.336 120.400 -0.027 0.000 2.194 162 D HA -0.105 4.540 4.640 0.009 0.000 0.204 162 D C 0.117 176.427 176.300 0.018 0.000 0.964 162 D CA 0.953 54.979 54.000 0.044 0.000 0.846 162 D CB -0.163 40.701 40.800 0.107 0.000 0.962 162 D HN 0.467 nan 8.370 nan 0.000 0.490 163 Q N -0.015 119.785 119.800 0.000 0.000 2.340 163 Q HA 0.365 4.710 4.340 0.009 0.000 0.249 163 Q C 1.395 177.389 176.000 -0.010 0.000 0.957 163 Q CA 0.361 56.168 55.803 0.006 0.000 0.882 163 Q CB 0.847 29.594 28.738 0.015 0.000 1.235 163 Q HN 0.351 nan 8.270 nan 0.000 0.439 164 E N 2.014 122.215 120.200 0.000 0.000 2.209 164 E HA -0.223 4.132 4.350 0.009 0.000 0.196 164 E C 1.011 177.606 176.600 -0.008 0.000 0.993 164 E CA 1.646 58.044 56.400 -0.002 0.000 0.819 164 E CB -0.705 28.997 29.700 0.003 0.000 0.745 164 E HN 0.756 nan 8.360 nan 0.000 0.477 165 N N -0.653 118.043 118.700 -0.007 0.000 2.370 165 N HA 0.061 4.806 4.740 0.009 0.000 0.198 165 N C 0.156 175.652 175.510 -0.023 0.000 1.156 165 N CA 0.748 53.794 53.050 -0.008 0.000 0.839 165 N CB 0.250 38.739 38.487 0.003 0.000 0.989 165 N HN 0.113 nan 8.380 nan 0.000 0.468 166 S N -1.256 114.417 115.700 -0.046 0.000 3.490 166 S HA -0.201 4.274 4.470 0.009 0.000 0.301 166 S C -0.394 174.130 174.600 -0.126 0.000 1.233 166 S CA 0.603 58.747 58.200 -0.094 0.000 0.914 166 S CB -1.667 61.490 63.200 -0.072 0.000 1.047 166 S HN 0.711 nan 8.310 nan 0.000 0.602 167 Q N -0.451 119.304 119.800 -0.075 0.000 2.222 167 Q HA 0.508 4.853 4.340 0.009 0.000 0.252 167 Q C -0.626 175.353 176.000 -0.036 0.000 0.926 167 Q CA -0.529 55.259 55.803 -0.026 0.000 0.899 167 Q CB 0.743 29.508 28.738 0.045 0.000 1.250 167 Q HN 0.394 nan 8.270 nan 0.000 0.441 168 Y N 0.907 121.275 120.300 0.113 0.000 2.359 168 Y HA 0.071 4.625 4.550 0.008 0.000 0.334 168 Y C 0.820 176.790 175.900 0.117 0.000 1.058 168 Y CA -0.226 57.958 58.100 0.140 0.000 1.244 168 Y CB 0.885 39.467 38.460 0.203 0.000 1.187 168 Y HN 0.523 nan 8.280 nan 0.000 0.510 169 S N 1.513 117.369 115.700 0.260 0.000 2.601 169 S HA 0.474 4.949 4.470 0.009 0.000 0.271 169 S C 1.206 175.914 174.600 0.180 0.000 1.305 169 S CA -0.423 57.884 58.200 0.178 0.000 1.022 169 S CB 1.533 64.811 63.200 0.131 0.000 0.940 169 S HN 0.846 nan 8.310 nan 0.000 0.525 170 A N 2.342 125.232 122.820 0.117 0.000 1.908 170 A HA -0.098 4.227 4.320 0.009 0.000 0.218 170 A C 2.481 180.135 177.584 0.116 0.000 1.181 170 A CA 2.212 54.301 52.037 0.087 0.000 0.627 170 A CB -1.763 17.252 19.000 0.025 0.000 0.818 170 A HN 1.383 nan 8.150 nan 0.000 0.445 171 S N -0.886 114.882 115.700 0.113 0.000 2.368 171 S HA -0.162 4.313 4.470 0.009 0.000 0.225 171 S C 2.149 176.866 174.600 0.195 0.000 1.030 171 S CA 1.766 60.050 58.200 0.140 0.000 0.999 171 S CB -0.816 62.446 63.200 0.103 0.000 0.844 171 S HN 0.500 nan 8.310 nan 0.000 0.459 172 S N 1.245 117.064 115.700 0.198 0.000 2.368 172 S HA 0.129 4.604 4.470 0.009 0.000 0.224 172 S C 1.829 176.581 174.600 0.252 0.000 1.029 172 S CA 0.970 59.311 58.200 0.235 0.000 0.988 172 S CB -0.664 62.701 63.200 0.275 0.000 0.838 172 S HN 0.553 nan 8.310 nan 0.000 0.462 173 L N 0.519 121.879 121.223 0.229 0.000 2.012 173 L HA -0.138 4.207 4.340 0.009 0.000 0.210 173 L C 2.543 179.491 176.870 0.130 0.000 1.073 173 L CA 1.982 56.902 54.840 0.133 0.000 0.748 173 L CB -0.724 41.366 42.059 0.051 0.000 0.891 173 L HN 0.454 nan 8.230 nan 0.000 0.431 174 H N 0.273 119.381 119.070 0.064 0.000 2.321 174 H HA -0.144 4.417 4.556 0.009 0.000 0.300 174 H C 2.147 177.543 175.328 0.114 0.000 1.087 174 H CA 1.934 58.016 56.048 0.057 0.000 1.319 174 H CB 0.006 29.791 29.762 0.037 0.000 1.379 174 H HN 0.208 nan 8.280 nan 0.000 0.501 175 N N -0.507 118.249 118.700 0.094 0.000 2.149 175 N HA -0.121 4.625 4.740 0.009 0.000 0.188 175 N C 1.804 177.446 175.510 0.220 0.000 1.019 175 N CA 1.756 54.890 53.050 0.140 0.000 0.857 175 N CB -0.601 38.021 38.487 0.225 0.000 0.997 175 N HN 0.445 nan 8.380 nan 0.000 0.426 176 T N 0.731 115.392 114.554 0.178 0.000 2.777 176 T HA -0.093 4.262 4.350 0.009 0.000 0.266 176 T C 1.974 176.741 174.700 0.110 0.000 1.040 176 T CA 0.888 63.106 62.100 0.196 0.000 1.141 176 T CB 0.065 69.117 68.868 0.307 0.000 0.868 176 T HN 0.286 nan 8.240 nan 0.000 0.444 177 R N 0.792 121.315 120.500 0.038 0.000 2.073 177 R HA -0.090 4.255 4.340 0.009 0.000 0.234 177 R C 2.554 178.824 176.300 -0.050 0.000 1.134 177 R CA 1.244 57.328 56.100 -0.026 0.000 0.952 177 R CB -0.153 30.135 30.300 -0.021 0.000 0.850 177 R HN 0.325 nan 8.270 nan 0.000 0.433 178 Q N -0.373 119.396 119.800 -0.052 0.000 2.096 178 Q HA -0.225 4.120 4.340 0.009 0.000 0.204 178 Q C 1.948 178.033 176.000 0.141 0.000 0.982 178 Q CA 1.648 57.459 55.803 0.013 0.000 0.850 178 Q CB -0.289 28.415 28.738 -0.057 0.000 0.901 178 Q HN 0.352 nan 8.270 nan 0.000 0.422 179 F N 1.207 121.135 119.950 -0.037 0.000 2.113 179 F HA -0.199 4.332 4.527 0.008 0.000 0.297 179 F C 2.046 177.598 175.800 -0.413 0.000 1.103 179 F CA 0.781 58.549 58.000 -0.386 0.000 1.248 179 F CB -0.157 38.535 39.000 -0.512 0.000 0.999 179 F HN -0.037 nan 8.300 nan 0.000 0.475 180 I N 0.825 121.179 120.570 -0.360 0.000 2.208 180 I HA -0.292 3.883 4.170 0.009 0.000 0.245 180 I C 2.257 178.025 176.117 -0.582 0.000 1.097 180 I CA 1.562 62.471 61.300 -0.653 0.000 1.363 180 I CB -1.523 35.955 38.000 -0.869 0.000 1.051 180 I HN 0.306 nan 8.210 nan 0.000 0.413 181 E N -0.501 119.480 120.200 -0.365 0.000 2.153 181 E HA -0.227 4.128 4.350 0.009 0.000 0.194 181 E C 2.366 178.818 176.600 -0.246 0.000 0.988 181 E CA 1.270 57.526 56.400 -0.239 0.000 0.811 181 E CB -0.236 29.408 29.700 -0.095 0.000 0.746 181 E HN 0.469 nan 8.360 nan 0.000 0.466 182 C N 0.632 119.755 119.300 -0.295 0.000 2.453 182 C HA -0.084 4.381 4.460 0.009 0.000 0.277 182 C C 2.513 177.229 174.990 -0.456 0.000 1.262 182 C CA 0.531 59.356 59.018 -0.321 0.000 1.718 182 C CB -0.921 26.621 27.740 -0.330 0.000 2.031 182 C HN 0.380 nan 8.230 nan 0.000 0.480 183 L N 0.401 121.229 121.223 -0.659 0.000 2.042 183 L HA -0.149 4.196 4.340 0.009 0.000 0.210 183 L C 2.822 179.399 176.870 -0.488 0.000 1.076 183 L CA 1.562 56.002 54.840 -0.666 0.000 0.749 183 L CB -0.923 40.660 42.059 -0.793 0.000 0.893 183 L HN 0.367 nan 8.230 nan 0.000 0.432 184 E N 0.094 120.062 120.200 -0.387 0.000 2.058 184 E HA -0.183 4.172 4.350 0.009 0.000 0.194 184 E C 2.398 178.919 176.600 -0.132 0.000 0.997 184 E CA 1.593 57.883 56.400 -0.185 0.000 0.801 184 E CB -0.178 29.451 29.700 -0.120 0.000 0.746 184 E HN 0.386 nan 8.360 nan 0.000 0.450 185 S N 0.723 116.330 115.700 -0.156 0.000 2.368 185 S HA -0.188 4.287 4.470 0.009 0.000 0.225 185 S C 1.935 176.446 174.600 -0.150 0.000 1.030 185 S CA 1.497 59.630 58.200 -0.111 0.000 0.999 185 S CB -0.160 62.976 63.200 -0.106 0.000 0.844 185 S HN 0.107 nan 8.310 nan 0.000 0.459 186 R N 1.648 122.009 120.500 -0.232 0.000 2.081 186 R HA 0.060 4.406 4.340 0.009 0.000 0.235 186 R C 1.962 178.095 176.300 -0.278 0.000 1.131 186 R CA 1.451 57.402 56.100 -0.248 0.000 0.960 186 R CB -0.975 29.138 30.300 -0.312 0.000 0.856 186 R HN 0.408 nan 8.270 nan 0.000 0.436 187 L N -0.100 120.877 121.223 -0.409 0.000 2.093 187 L HA -0.113 4.232 4.340 0.009 0.000 0.208 187 L C 2.359 179.040 176.870 -0.314 0.000 1.085 187 L CA 1.595 56.095 54.840 -0.567 0.000 0.755 187 L CB -0.420 40.890 42.059 -1.249 0.000 0.904 187 L HN 0.200 nan 8.230 nan 0.000 0.435 188 S N -0.340 115.300 115.700 -0.101 0.000 2.356 188 S HA -0.189 4.286 4.470 0.009 0.000 0.223 188 S C 1.831 176.434 174.600 0.006 0.000 1.032 188 S CA 1.301 59.551 58.200 0.083 0.000 1.005 188 S CB -0.201 63.072 63.200 0.120 0.000 0.867 188 S HN 0.451 nan 8.310 nan 0.000 0.449 189 E N 1.042 121.216 120.200 -0.043 0.000 2.153 189 E HA -0.047 4.308 4.350 0.009 0.000 0.194 189 E C 1.751 178.322 176.600 -0.048 0.000 0.988 189 E CA 1.100 57.475 56.400 -0.043 0.000 0.811 189 E CB -0.110 29.554 29.700 -0.060 0.000 0.746 189 E HN 0.271 nan 8.360 nan 0.000 0.466 190 S N -0.686 114.968 115.700 -0.077 0.000 2.603 190 S HA 0.091 4.566 4.470 0.009 0.000 0.220 190 S C 1.218 175.792 174.600 -0.045 0.000 0.967 190 S CA 0.538 58.696 58.200 -0.071 0.000 0.920 190 S CB 0.460 63.595 63.200 -0.108 0.000 0.773 190 S HN 0.523 nan 8.310 nan 0.000 0.529 191 G N 1.434 110.221 108.800 -0.021 0.000 2.160 191 G HA2 -0.203 3.762 3.960 0.009 0.000 0.251 191 G HA3 -0.203 3.762 3.960 0.009 0.000 0.251 191 G C -0.040 174.875 174.900 0.026 0.000 1.008 191 G CA -0.338 44.769 45.100 0.012 0.000 0.724 191 G HN 0.370 nan 8.290 nan 0.000 0.514 192 L N 0.128 121.358 121.223 0.012 0.000 2.453 192 L HA 0.364 4.709 4.340 0.009 0.000 0.272 192 L C 1.385 178.370 176.870 0.191 0.000 1.182 192 L CA 0.568 55.431 54.840 0.039 0.000 0.858 192 L CB 0.588 42.590 42.059 -0.095 0.000 1.120 192 L HN 0.267 nan 8.230 nan 0.000 0.474 193 M N 5.004 124.688 119.600 0.139 0.000 2.216 193 M HA 0.277 4.762 4.480 0.009 0.000 0.356 193 M C -2.045 174.347 176.300 0.154 0.000 1.205 193 M CA -1.546 53.824 55.300 0.117 0.000 1.122 193 M CB 1.271 33.895 32.600 0.040 0.000 1.571 193 M HN 0.309 nan 8.290 nan 0.000 0.464 194 P HA 0.105 nan 4.420 nan 0.000 0.269 194 P C -0.193 177.029 177.300 -0.130 0.000 1.215 194 P CA -0.084 62.959 63.100 -0.096 0.000 0.780 194 P CB 0.556 32.059 31.700 -0.329 0.000 0.898 195 G N 1.142 109.837 108.800 -0.175 0.000 2.702 195 G HA2 0.269 4.234 3.960 0.009 0.000 0.254 195 G HA3 0.269 4.234 3.960 0.009 0.000 0.254 195 G C -0.806 173.855 174.900 -0.397 0.000 1.380 195 G CA -0.366 44.619 45.100 -0.192 0.000 1.042 195 G HN 0.350 nan 8.290 nan 0.000 0.557 196 Q N 0.450 120.095 119.800 -0.259 0.000 2.349 196 Q HA 0.217 4.563 4.340 0.009 0.000 0.254 196 Q C -1.093 174.787 176.000 -0.200 0.000 0.980 196 Q CA -0.217 55.437 55.803 -0.249 0.000 0.924 196 Q CB 0.993 29.674 28.738 -0.095 0.000 1.209 196 Q HN 0.452 nan 8.270 nan 0.000 0.445 197 Y N 3.097 123.414 120.300 0.029 0.000 2.597 197 Y HA 0.067 4.622 4.550 0.008 0.000 0.336 197 Y C -1.493 174.440 175.900 0.055 0.000 1.216 197 Y CA -1.702 56.427 58.100 0.049 0.000 1.463 197 Y CB -0.589 37.906 38.460 0.059 0.000 1.303 197 Y HN 0.407 nan 8.280 nan 0.000 0.576 198 P HA 0.027 nan 4.420 nan 0.000 0.271 198 P C 0.297 177.675 177.300 0.130 0.000 1.216 198 P CA -0.150 63.007 63.100 0.095 0.000 0.771 198 P CB 1.018 32.715 31.700 -0.006 0.000 0.864 199 E N 1.397 121.652 120.200 0.092 0.000 2.209 199 E HA -0.139 4.216 4.350 0.009 0.000 0.196 199 E C 1.735 178.377 176.600 0.071 0.000 0.993 199 E CA 1.581 58.031 56.400 0.084 0.000 0.819 199 E CB -0.471 29.263 29.700 0.057 0.000 0.745 199 E HN 0.590 nan 8.360 nan 0.000 0.477 200 S N 0.360 116.098 115.700 0.062 0.000 2.447 200 S HA -0.096 4.380 4.470 0.009 0.000 0.233 200 S C 0.680 175.318 174.600 0.063 0.000 1.006 200 S CA 0.575 58.807 58.200 0.053 0.000 0.957 200 S CB 0.070 63.300 63.200 0.050 0.000 0.773 200 S HN -0.013 nan 8.310 nan 0.000 0.507 201 D N 0.705 121.172 120.400 0.111 0.000 2.440 201 D HA 0.646 5.291 4.640 0.009 0.000 0.258 201 D C -0.121 176.249 176.300 0.116 0.000 1.092 201 D CA -0.450 53.636 54.000 0.143 0.000 1.016 201 D CB 1.795 42.763 40.800 0.279 0.000 1.141 201 D HN 0.249 nan 8.370 nan 0.000 0.552 202 V N -1.654 118.322 119.914 0.103 0.000 3.001 202 V HA 0.924 5.049 4.120 0.009 0.000 0.314 202 V C -1.074 175.131 176.094 0.185 0.000 1.099 202 V CA -0.854 61.447 62.300 0.001 0.000 0.989 202 V CB 1.773 33.435 31.823 -0.267 0.000 1.040 202 V HN 0.871 nan 8.190 nan 0.000 0.434 203 H N 0.544 119.633 119.070 0.031 0.000 3.064 203 H HA 0.876 5.437 4.556 0.009 0.000 0.352 203 H C -3.223 172.053 175.328 -0.087 0.000 1.260 203 H CA -1.578 54.522 56.048 0.086 0.000 1.160 203 H CB 1.597 31.419 29.762 0.100 0.000 1.879 203 H HN 0.670 nan 8.280 nan 0.000 0.544 204 P HA 0.224 nan 4.420 nan 0.000 0.278 204 P C 0.836 178.028 177.300 -0.180 0.000 1.266 204 P CA 0.066 62.950 63.100 -0.360 0.000 0.807 204 P CB 0.832 32.153 31.700 -0.631 0.000 1.094 205 E N 1.376 121.486 120.200 -0.149 0.000 2.160 205 E HA -0.225 4.130 4.350 0.009 0.000 0.195 205 E C 1.285 177.900 176.600 0.025 0.000 0.991 205 E CA 1.831 58.206 56.400 -0.041 0.000 0.810 205 E CB -1.208 28.460 29.700 -0.052 0.000 0.742 205 E HN 0.708 nan 8.360 nan 0.000 0.466 206 N N -1.147 117.546 118.700 -0.011 0.000 2.398 206 N HA -0.037 4.708 4.740 0.009 0.000 0.188 206 N C -0.438 175.230 175.510 0.264 0.000 1.122 206 N CA -0.030 53.066 53.050 0.076 0.000 0.866 206 N CB -0.011 38.503 38.487 0.045 0.000 0.970 206 N HN 0.430 nan 8.380 nan 0.000 0.462 207 W N 1.812 123.141 121.300 0.048 0.000 2.316 207 W HA 0.447 5.112 4.660 0.009 0.000 0.308 207 W C 0.847 177.340 176.519 -0.043 0.000 1.106 207 W CA -1.151 56.213 57.345 0.032 0.000 1.262 207 W CB 1.072 30.575 29.460 0.071 0.000 1.233 207 W HN -0.113 nan 8.180 nan 0.000 0.447 208 K N 2.015 122.479 120.400 0.106 0.000 2.352 208 K HA 0.048 4.373 4.320 0.009 0.000 0.194 208 K C 0.659 177.107 176.600 -0.253 0.000 1.038 208 K CA 0.740 56.930 56.287 -0.160 0.000 1.023 208 K CB 0.355 32.617 32.500 -0.397 0.000 0.840 208 K HN 0.476 nan 8.250 nan 0.000 0.519 209 Y N -0.375 120.021 120.300 0.161 0.000 2.652 209 Y HA 0.170 4.725 4.550 0.008 0.000 0.275 209 Y C 0.870 176.862 175.900 0.152 0.000 1.133 209 Y CA -0.529 57.656 58.100 0.141 0.000 1.246 209 Y CB 0.529 38.973 38.460 -0.027 0.000 1.334 209 Y HN -0.374 nan 8.280 nan 0.000 0.493 210 V N 2.086 122.130 119.914 0.218 0.000 2.607 210 V HA 0.468 4.593 4.120 0.009 0.000 0.289 210 V C 0.156 176.511 176.094 0.435 0.000 1.053 210 V CA -0.418 61.963 62.300 0.134 0.000 0.996 210 V CB 1.147 32.740 31.823 -0.383 0.000 0.995 210 V HN 0.336 nan 8.190 nan 0.000 0.476 211 S N 3.768 119.783 115.700 0.525 0.000 2.661 211 S HA 0.798 5.273 4.470 0.009 0.000 0.285 211 S C -1.316 173.738 174.600 0.757 0.000 1.138 211 S CA -0.770 57.839 58.200 0.682 0.000 0.855 211 S CB 2.047 65.543 63.200 0.493 0.000 1.136 211 S HN 0.728 nan 8.310 nan 0.000 0.484 212 Y N 0.909 121.529 120.300 0.533 0.000 2.477 212 Y HA 0.761 5.317 4.550 0.010 0.000 0.347 212 Y C -0.598 175.400 175.900 0.163 0.000 0.981 212 Y CA -0.659 57.662 58.100 0.368 0.000 1.033 212 Y CB 1.548 40.345 38.460 0.563 0.000 1.245 212 Y HN 1.177 nan 8.280 nan 0.000 0.455 213 R N 3.780 123.776 120.500 -0.840 0.000 2.781 213 R HA 0.479 4.824 4.340 0.009 0.000 0.269 213 R C -1.969 173.665 176.300 -1.110 0.000 1.025 213 R CA -1.084 54.468 56.100 -0.914 0.000 0.914 213 R CB 1.648 31.791 30.300 -0.262 0.000 1.236 213 R HN 0.671 nan 8.270 nan 0.000 0.465 214 N N 0.773 119.112 118.700 -0.602 0.000 2.417 214 N HA 0.085 4.830 4.740 0.009 0.000 0.274 214 N C -0.170 175.241 175.510 -0.165 0.000 0.987 214 N CA -0.205 52.654 53.050 -0.318 0.000 0.912 214 N CB 1.888 40.313 38.487 -0.104 0.000 1.177 214 N HN 0.756 nan 8.380 nan 0.000 0.490 215 E N 2.677 122.806 120.200 -0.118 0.000 2.204 215 E HA -0.083 4.272 4.350 0.009 0.000 0.194 215 E C 1.283 177.867 176.600 -0.026 0.000 0.989 215 E CA 0.880 57.270 56.400 -0.016 0.000 0.824 215 E CB 0.319 30.085 29.700 0.110 0.000 0.756 215 E HN 0.652 nan 8.360 nan 0.000 0.477 216 L N -0.227 120.952 121.223 -0.074 0.000 2.240 216 L HA -0.036 4.309 4.340 0.009 0.000 0.211 216 L C 1.811 178.663 176.870 -0.030 0.000 1.106 216 L CA 0.859 55.667 54.840 -0.053 0.000 0.793 216 L CB 0.009 42.019 42.059 -0.082 0.000 0.927 216 L HN -0.037 nan 8.230 nan 0.000 0.446 217 R N -0.890 119.590 120.500 -0.033 0.000 2.600 217 R HA 0.181 4.526 4.340 0.009 0.000 0.392 217 R C -0.221 176.069 176.300 -0.017 0.000 1.032 217 R CA 0.014 56.103 56.100 -0.017 0.000 1.139 217 R CB 1.021 31.317 30.300 -0.007 0.000 1.400 217 R HN 0.254 nan 8.270 nan 0.000 0.566 218 S N -1.588 114.099 115.700 -0.022 0.000 2.625 218 S HA 0.712 5.187 4.470 0.009 0.000 0.271 218 S C -0.390 174.208 174.600 -0.004 0.000 1.161 218 S CA -0.843 57.346 58.200 -0.017 0.000 0.820 218 S CB 2.072 65.251 63.200 -0.037 0.000 1.137 218 S HN 0.095 nan 8.310 nan 0.000 0.470 219 G N -0.099 108.705 108.800 0.006 0.000 2.420 219 G HA2 0.531 4.496 3.960 0.009 0.000 0.331 219 G HA3 0.531 4.496 3.960 0.009 0.000 0.331 219 G C 0.585 175.503 174.900 0.030 0.000 1.168 219 G CA -1.044 44.068 45.100 0.021 0.000 0.936 219 G HN 0.961 nan 8.290 nan 0.000 0.479 220 R N -0.166 120.361 120.500 0.045 0.000 2.237 220 R HA 0.013 4.358 4.340 0.009 0.000 0.219 220 R C -0.060 176.264 176.300 0.039 0.000 1.080 220 R CA 1.313 57.445 56.100 0.053 0.000 0.995 220 R CB 0.186 30.529 30.300 0.070 0.000 0.875 220 R HN 0.361 nan 8.270 nan 0.000 0.462 221 D N 0.909 121.329 120.400 0.034 0.000 2.363 221 D HA 0.115 4.760 4.640 0.009 0.000 0.214 221 D C 0.629 176.943 176.300 0.024 0.000 1.093 221 D CA 0.310 54.328 54.000 0.029 0.000 0.837 221 D CB 0.731 41.548 40.800 0.028 0.000 0.948 221 D HN 0.393 nan 8.370 nan 0.000 0.507 222 G N -0.169 108.645 108.800 0.023 0.000 2.621 222 G HA2 0.498 4.463 3.960 0.009 0.000 0.271 222 G HA3 0.498 4.463 3.960 0.009 0.000 0.271 222 G C 0.409 175.322 174.900 0.022 0.000 1.236 222 G CA 0.166 45.277 45.100 0.018 0.000 0.958 222 G HN 0.226 nan 8.290 nan 0.000 0.512 223 G N -1.568 107.242 108.800 0.018 0.000 3.008 223 G HA2 0.344 4.309 3.960 0.009 0.000 0.148 223 G HA3 0.344 4.309 3.960 0.009 0.000 0.148 223 G C 0.610 175.518 174.900 0.014 0.000 1.184 223 G CA 0.688 45.801 45.100 0.022 0.000 1.087 223 G HN 0.552 nan 8.290 nan 0.000 0.602 224 E N -0.176 120.032 120.200 0.013 0.000 2.209 224 E HA -0.069 4.286 4.350 0.009 0.000 0.196 224 E C 2.372 178.971 176.600 -0.002 0.000 0.993 224 E CA 1.354 57.757 56.400 0.005 0.000 0.819 224 E CB -0.132 29.572 29.700 0.006 0.000 0.745 224 E HN 0.271 nan 8.360 nan 0.000 0.477 225 M N 0.376 119.976 119.600 0.001 0.000 2.460 225 M HA -0.112 4.373 4.480 0.009 0.000 0.263 225 M C 1.631 177.929 176.300 -0.005 0.000 1.071 225 M CA 1.379 56.678 55.300 -0.001 0.000 1.096 225 M CB -0.597 32.004 32.600 0.002 0.000 1.408 225 M HN 0.371 nan 8.290 nan 0.000 0.463 226 Q N -2.026 117.771 119.800 -0.006 0.000 2.217 226 Q HA 0.200 4.546 4.340 0.009 0.000 0.217 226 Q C 1.320 177.308 176.000 -0.020 0.000 0.844 226 Q CA 0.105 55.902 55.803 -0.010 0.000 0.957 226 Q CB 0.073 28.807 28.738 -0.007 0.000 1.127 226 Q HN 0.117 nan 8.270 nan 0.000 0.503 227 S N 1.494 117.180 115.700 -0.024 0.000 2.356 227 S HA -0.213 4.262 4.470 0.009 0.000 0.223 227 S C 1.760 176.328 174.600 -0.054 0.000 1.032 227 S CA 1.757 59.931 58.200 -0.043 0.000 1.005 227 S CB -0.110 63.066 63.200 -0.040 0.000 0.867 227 S HN 0.387 nan 8.310 nan 0.000 0.449 228 Q N 1.636 121.414 119.800 -0.037 0.000 2.079 228 Q HA 0.095 4.440 4.340 0.009 0.000 0.200 228 Q C 2.056 178.040 176.000 -0.027 0.000 0.974 228 Q CA 1.682 57.465 55.803 -0.033 0.000 0.840 228 Q CB -0.720 28.004 28.738 -0.023 0.000 0.898 228 Q HN 0.454 nan 8.270 nan 0.000 0.430 229 A N 0.217 123.025 122.820 -0.020 0.000 1.908 229 A HA -0.151 4.174 4.320 0.009 0.000 0.218 229 A C 2.135 179.718 177.584 -0.000 0.000 1.181 229 A CA 1.497 53.528 52.037 -0.009 0.000 0.627 229 A CB -0.829 18.168 19.000 -0.005 0.000 0.818 229 A HN 0.456 nan 8.150 nan 0.000 0.445 230 L N -1.223 119.989 121.223 -0.018 0.000 2.046 230 L HA -0.166 4.179 4.340 0.009 0.000 0.208 230 L C 2.805 179.622 176.870 -0.089 0.000 1.077 230 L CA 1.315 56.149 54.840 -0.011 0.000 0.747 230 L CB -0.436 41.592 42.059 -0.051 0.000 0.896 230 L HN 0.358 nan 8.230 nan 0.000 0.432 231 R N 0.015 120.431 120.500 -0.140 0.000 2.193 231 R HA -0.138 4.207 4.340 0.009 0.000 0.229 231 R C 1.638 177.997 176.300 0.097 0.000 1.110 231 R CA 0.925 56.971 56.100 -0.090 0.000 0.988 231 R CB -0.082 30.194 30.300 -0.042 0.000 0.871 231 R HN 0.492 nan 8.270 nan 0.000 0.458 232 E N 0.350 120.574 120.200 0.040 0.000 2.479 232 E HA -0.002 4.354 4.350 0.009 0.000 0.193 232 E C -0.259 176.359 176.600 0.030 0.000 1.049 232 E CA -0.091 56.322 56.400 0.020 0.000 0.870 232 E CB 0.327 30.018 29.700 -0.015 0.000 0.944 232 E HN 0.180 nan 8.360 nan 0.000 0.492 233 E N 1.545 121.809 120.200 0.107 0.000 2.493 233 E HA -0.040 4.315 4.350 0.009 0.000 0.255 233 E C -1.798 174.878 176.600 0.126 0.000 0.999 233 E CA -1.302 55.188 56.400 0.150 0.000 0.934 233 E CB 0.718 30.598 29.700 0.299 0.000 0.940 233 E HN 0.023 nan 8.360 nan 0.000 0.473 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 1.298 178.703 177.300 0.176 0.000 1.153 234 P CA 1.025 64.166 63.100 0.068 0.000 0.858 234 P CB -0.028 31.712 31.700 0.068 0.000 0.789 235 F N -1.072 118.897 119.950 0.032 0.000 2.095 235 F HA -0.255 4.278 4.527 0.009 0.000 0.298 235 F C 2.398 178.116 175.800 -0.136 0.000 1.104 235 F CA 1.378 59.334 58.000 -0.074 0.000 1.232 235 F CB -0.948 37.993 39.000 -0.099 0.000 0.987 235 F HN -0.145 nan 8.300 nan 0.000 0.475 236 Y N 1.384 121.529 120.300 -0.258 0.000 2.145 236 Y HA -0.200 4.355 4.550 0.008 0.000 0.286 236 Y C 2.520 178.268 175.900 -0.254 0.000 1.145 236 Y CA 1.992 59.801 58.100 -0.484 0.000 1.148 236 Y CB -0.570 37.586 38.460 -0.507 0.000 0.981 236 Y HN -0.018 nan 8.280 nan 0.000 0.507 237 R N -0.123 120.296 120.500 -0.135 0.000 2.096 237 R HA -0.138 4.207 4.340 0.009 0.000 0.235 237 R C 2.255 178.463 176.300 -0.153 0.000 1.127 237 R CA 1.686 57.711 56.100 -0.125 0.000 0.968 237 R CB -0.529 29.868 30.300 0.161 0.000 0.861 237 R HN 0.391 nan 8.270 nan 0.000 0.440 238 L N -0.012 121.142 121.223 -0.115 0.000 2.201 238 L HA -0.133 4.212 4.340 0.009 0.000 0.212 238 L C 2.332 179.046 176.870 -0.259 0.000 1.105 238 L CA 0.773 55.502 54.840 -0.184 0.000 0.775 238 L CB -0.208 41.745 42.059 -0.177 0.000 0.913 238 L HN 0.200 nan 8.230 nan 0.000 0.440 239 M N -1.236 118.149 119.600 -0.358 0.000 2.334 239 M HA 0.016 4.501 4.480 0.009 0.000 0.266 239 M C 2.145 178.400 176.300 -0.075 0.000 1.082 239 M CA 1.393 56.590 55.300 -0.171 0.000 1.141 239 M CB -0.792 31.793 32.600 -0.025 0.000 1.380 239 M HN 0.251 nan 8.290 nan 0.000 0.440 240 A N -1.095 121.482 122.820 -0.404 0.000 2.127 240 A HA 0.148 4.473 4.320 0.009 0.000 0.204 240 A C 1.091 178.424 177.584 -0.418 0.000 1.243 240 A CA -0.084 51.592 52.037 -0.602 0.000 0.887 240 A CB 0.303 18.517 19.000 -1.310 0.000 0.933 240 A HN 0.376 nan 8.150 nan 0.000 0.479 241 E N 0.000 119.999 120.200 -0.336 0.000 2.725 241 E HA 0.000 4.355 4.350 0.009 0.000 0.291 241 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 241 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440