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 3fy7_1_A DATA FIRST_RESID -17 DATA SEQUENCE HHHHHHSXXX XXXXXXXXXX XXKLQLFVKA SEDGESVGHC PSCQRLFMVL DATA SEQUENCE LLKGVPFTLT TVDXXXXXXX XXXXXXXSQL PILLYDSDAK TDTLQIEDFL DATA SEQUENCE EETLGPPDFP SLAPRYRESN TAGNDVFHKF SAFIKNPVPA QDEALYQQLL DATA SEQUENCE RALARLDSYL RAPLEHELAG EPQLRESRRR FLDGDRLTLA DCSLLPKLHI DATA SEQUENCE VDTVCAHFRQ APIPAELRGV RRYLDSAMQE KEFKYTCPHS AEILAAYR 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 -17 H HA 0.000 nan 4.556 nan 0.000 0.296 -17 H C 0.000 175.340 175.328 0.020 0.000 0.993 -17 H CA 0.000 56.074 56.048 0.044 0.000 1.023 -17 H CB 0.000 29.826 29.762 0.106 0.000 1.292 -16 H N 1.357 120.375 119.070 -0.086 0.000 2.764 -16 H HA 0.500 5.030 4.556 -0.043 0.000 0.341 -16 H C -0.645 174.555 175.328 -0.214 0.000 1.072 -16 H CA 0.756 56.613 56.048 -0.319 0.000 1.444 -16 H CB 0.209 29.733 29.762 -0.398 0.000 1.458 -16 H HN 0.856 nan 8.280 nan 0.000 0.572 -15 H N 4.577 123.244 119.070 -0.673 0.000 2.800 -15 H HA 0.223 4.752 4.556 -0.045 0.000 0.322 -15 H C -1.216 173.884 175.328 -0.381 0.000 0.979 -15 H CA -0.722 55.038 56.048 -0.480 0.000 1.277 -15 H CB -0.011 29.592 29.762 -0.266 0.000 1.484 -15 H HN 0.850 nan 8.280 nan 0.000 0.512 -14 H N 5.004 123.662 119.070 -0.687 0.000 2.479 -14 H HA 0.344 4.876 4.556 -0.040 0.000 0.335 -14 H C -1.152 173.920 175.328 -0.427 0.000 1.142 -14 H CA -0.659 55.124 56.048 -0.441 0.000 1.234 -14 H CB 1.136 30.759 29.762 -0.231 0.000 1.503 -14 H HN 0.791 nan 8.280 nan 0.000 0.510 -13 H N 5.303 124.094 119.070 -0.464 0.000 3.188 -13 H HA 0.135 4.662 4.556 -0.047 0.000 0.325 -13 H C -1.698 173.515 175.328 -0.192 0.000 1.033 -13 H CA -0.590 55.163 56.048 -0.492 0.000 1.443 -13 H CB 1.001 30.464 29.762 -0.498 0.000 1.968 -13 H HN 0.975 nan 8.280 nan 0.000 0.449 -12 H N 2.693 121.400 119.070 -0.606 0.000 2.949 -12 H HA 0.759 5.287 4.556 -0.046 0.000 0.310 -12 H C -1.282 173.834 175.328 -0.354 0.000 1.405 -12 H CA -0.334 55.439 56.048 -0.458 0.000 1.253 -12 H CB 2.424 32.086 29.762 -0.167 0.000 1.932 -12 H HN 0.651 nan 8.280 nan 0.000 0.602 6 L N 2.867 124.103 121.223 0.021 0.000 2.292 6 L HA 0.393 4.705 4.340 -0.047 0.000 0.284 6 L C -0.160 176.787 176.870 0.128 0.000 1.065 6 L CA -0.168 54.736 54.840 0.108 0.000 0.806 6 L CB 1.380 43.552 42.059 0.188 0.000 1.175 6 L HN 0.506 nan 8.230 nan 0.000 0.431 7 Q N 3.631 123.493 119.800 0.103 0.000 2.292 7 Q HA 0.419 4.731 4.340 -0.047 0.000 0.270 7 Q C -1.734 174.256 176.000 -0.017 0.000 1.024 7 Q CA -0.876 54.933 55.803 0.010 0.000 0.768 7 Q CB 2.233 30.928 28.738 -0.072 0.000 1.250 7 Q HN 0.469 nan 8.270 nan 0.000 0.447 8 L N 4.664 125.849 121.223 -0.063 0.000 2.272 8 L HA 0.536 4.848 4.340 -0.047 0.000 0.289 8 L C -1.691 175.071 176.870 -0.180 0.000 1.032 8 L CA 0.026 54.842 54.840 -0.041 0.000 0.810 8 L CB 0.683 42.722 42.059 -0.033 0.000 1.205 8 L HN 0.534 nan 8.230 nan 0.000 0.422 9 F N 5.528 125.490 119.950 0.021 0.000 2.410 9 F HA 0.603 5.100 4.527 -0.051 0.000 0.349 9 F C 0.398 176.195 175.800 -0.006 0.000 1.117 9 F CA -0.315 57.694 58.000 0.015 0.000 1.104 9 F CB 1.472 40.485 39.000 0.021 0.000 1.122 9 F HN 0.416 nan 8.300 nan 0.000 0.483 10 V N -0.061 119.926 119.914 0.121 0.000 3.141 10 V HA 0.596 4.688 4.120 -0.047 0.000 0.312 10 V C -0.793 175.337 176.094 0.059 0.000 1.157 10 V CA -1.631 60.704 62.300 0.059 0.000 1.041 10 V CB 1.889 33.706 31.823 -0.011 0.000 1.071 10 V HN 0.603 nan 8.190 nan 0.000 0.441 11 K N 1.726 122.149 120.400 0.039 0.000 2.350 11 K HA 0.668 4.959 4.320 -0.047 0.000 0.279 11 K C 0.236 176.851 176.600 0.025 0.000 1.027 11 K CA 0.332 56.641 56.287 0.037 0.000 0.969 11 K CB 1.270 33.790 32.500 0.033 0.000 0.954 11 K HN 1.054 nan 8.250 nan 0.000 0.474 12 A N 1.976 124.810 122.820 0.022 0.000 2.272 12 A HA 0.316 4.608 4.320 -0.047 0.000 0.275 12 A C 0.202 177.791 177.584 0.008 0.000 1.096 12 A CA -0.596 51.441 52.037 -0.000 0.000 0.822 12 A CB 0.385 19.375 19.000 -0.016 0.000 1.088 12 A HN 0.795 nan 8.150 nan 0.000 0.495 13 S N -0.568 115.128 115.700 -0.008 0.000 2.624 13 S HA 0.167 4.609 4.470 -0.047 0.000 0.263 13 S C 0.712 175.323 174.600 0.018 0.000 1.287 13 S CA 0.228 58.439 58.200 0.017 0.000 0.990 13 S CB 0.451 63.661 63.200 0.017 0.000 0.950 13 S HN 0.698 nan 8.310 nan 0.000 0.561 14 E N 1.181 121.402 120.200 0.034 0.000 2.049 14 E HA -0.237 4.084 4.350 -0.047 0.000 0.198 14 E C 1.347 177.956 176.600 0.015 0.000 1.007 14 E CA 1.819 58.236 56.400 0.027 0.000 0.809 14 E CB -0.343 29.377 29.700 0.033 0.000 0.749 14 E HN 0.927 nan 8.360 nan 0.000 0.450 15 D N -1.036 119.372 120.400 0.013 0.000 2.363 15 D HA -0.007 4.605 4.640 -0.047 0.000 0.226 15 D C 1.274 177.560 176.300 -0.023 0.000 1.020 15 D CA 0.874 54.876 54.000 0.003 0.000 0.892 15 D CB 0.036 40.843 40.800 0.012 0.000 0.900 15 D HN 0.290 nan 8.370 nan 0.000 0.531 16 G N 0.480 109.254 108.800 -0.044 0.000 2.184 16 G HA2 -0.432 3.500 3.960 -0.047 0.000 0.264 16 G HA3 -0.432 3.500 3.960 -0.047 0.000 0.264 16 G C 0.869 175.617 174.900 -0.253 0.000 0.975 16 G CA 0.556 45.596 45.100 -0.100 0.000 0.642 16 G HN 0.489 nan 8.290 nan 0.000 0.536 17 E N 0.266 120.354 120.200 -0.188 0.000 2.112 17 E HA 0.197 4.519 4.350 -0.047 0.000 0.190 17 E C 1.776 178.206 176.600 -0.283 0.000 0.979 17 E CA 1.503 57.755 56.400 -0.245 0.000 0.814 17 E CB 0.092 29.767 29.700 -0.043 0.000 0.762 17 E HN 0.809 nan 8.360 nan 0.000 0.460 18 S N -1.772 113.844 115.700 -0.140 0.000 3.144 18 S HA 0.388 4.830 4.470 -0.047 0.000 0.325 18 S C -0.401 174.155 174.600 -0.073 0.000 1.161 18 S CA -0.960 57.196 58.200 -0.073 0.000 0.920 18 S CB 1.087 64.252 63.200 -0.058 0.000 1.340 18 S HN -0.096 nan 8.310 nan 0.000 0.681 19 V N 1.731 121.594 119.914 -0.086 0.000 2.572 19 V HA 0.529 4.621 4.120 -0.047 0.000 0.291 19 V C 1.162 177.240 176.094 -0.026 0.000 1.039 19 V CA 0.542 62.808 62.300 -0.057 0.000 1.055 19 V CB 0.399 32.198 31.823 -0.039 0.000 0.969 19 V HN 1.015 nan 8.190 nan 0.000 0.482 20 G N 2.676 111.483 108.800 0.011 0.000 2.477 20 G HA2 0.257 4.188 3.960 -0.047 0.000 0.304 20 G HA3 0.257 4.188 3.960 -0.047 0.000 0.304 20 G C -0.187 174.767 174.900 0.091 0.000 1.175 20 G CA -0.493 44.642 45.100 0.057 0.000 0.907 20 G HN 0.856 nan 8.290 nan 0.000 0.509 21 H N -1.296 117.806 119.070 0.054 0.000 2.964 21 H HA 0.190 4.724 4.556 -0.038 0.000 0.328 21 H C -0.731 174.645 175.328 0.080 0.000 1.030 21 H CA 0.756 56.854 56.048 0.084 0.000 1.445 21 H CB 0.556 30.386 29.762 0.114 0.000 1.449 21 H HN 0.510 nan 8.280 nan 0.000 0.581 22 C N 9.370 128.368 119.300 -0.503 0.000 2.884 22 C HA 0.061 4.493 4.460 -0.047 0.000 0.368 22 C C -2.156 172.715 174.990 -0.198 0.000 0.980 22 C CA -0.832 57.978 59.018 -0.347 0.000 1.307 22 C CB 0.032 27.697 27.740 -0.126 0.000 1.601 22 C HN 0.739 nan 8.230 nan 0.000 0.472 23 P HA -0.035 nan 4.420 nan 0.000 0.222 23 P C 1.366 178.619 177.300 -0.078 0.000 1.147 23 P CA 1.349 64.380 63.100 -0.116 0.000 0.790 23 P CB 0.296 31.877 31.700 -0.199 0.000 0.780 24 S N -0.676 114.984 115.700 -0.067 0.000 2.395 24 S HA -0.068 4.373 4.470 -0.047 0.000 0.225 24 S C 2.106 176.703 174.600 -0.005 0.000 1.027 24 S CA 0.966 59.148 58.200 -0.030 0.000 0.965 24 S CB -1.051 62.139 63.200 -0.016 0.000 0.812 24 S HN 0.240 nan 8.310 nan 0.000 0.482 25 C N 1.603 120.900 119.300 -0.005 0.000 2.429 25 C HA -0.103 4.329 4.460 -0.047 0.000 0.277 25 C C 2.830 177.864 174.990 0.074 0.000 1.262 25 C CA 0.855 59.888 59.018 0.025 0.000 1.733 25 C CB -1.246 26.504 27.740 0.016 0.000 2.010 25 C HN 0.649 nan 8.230 nan 0.000 0.483 26 Q N 0.934 120.768 119.800 0.058 0.000 2.119 26 Q HA -0.205 4.107 4.340 -0.047 0.000 0.201 26 Q C 2.506 178.545 176.000 0.065 0.000 0.972 26 Q CA 1.366 57.217 55.803 0.080 0.000 0.847 26 Q CB -0.266 28.473 28.738 0.003 0.000 0.903 26 Q HN 0.686 nan 8.270 nan 0.000 0.433 27 R N 0.186 120.705 120.500 0.032 0.000 2.094 27 R HA -0.187 4.125 4.340 -0.047 0.000 0.239 27 R C 2.138 178.449 176.300 0.019 0.000 1.137 27 R CA 1.884 57.994 56.100 0.017 0.000 0.943 27 R CB -0.406 29.895 30.300 0.000 0.000 0.850 27 R HN 0.351 nan 8.270 nan 0.000 0.433 28 L N -0.184 121.056 121.223 0.028 0.000 2.109 28 L HA -0.100 4.212 4.340 -0.047 0.000 0.207 28 L C 2.510 179.391 176.870 0.018 0.000 1.086 28 L CA 0.506 55.349 54.840 0.004 0.000 0.760 28 L CB -0.585 41.474 42.059 -0.001 0.000 0.910 28 L HN 0.196 nan 8.230 nan 0.000 0.437 29 F N 1.259 121.137 119.950 -0.119 0.000 2.091 29 F HA -0.291 4.202 4.527 -0.056 0.000 0.299 29 F C 2.445 178.141 175.800 -0.173 0.000 1.103 29 F CA 1.627 59.543 58.000 -0.139 0.000 1.228 29 F CB -0.469 38.490 39.000 -0.069 0.000 0.984 29 F HN -0.000 nan 8.300 nan 0.000 0.477 30 M N -0.939 118.693 119.600 0.054 0.000 2.067 30 M HA -0.223 4.229 4.480 -0.047 0.000 0.260 30 M C 2.132 178.391 176.300 -0.068 0.000 1.069 30 M CA 1.758 57.018 55.300 -0.067 0.000 1.117 30 M CB -0.799 31.766 32.600 -0.058 0.000 1.334 30 M HN -0.047 nan 8.290 nan 0.000 0.407 31 V N 1.033 120.907 119.914 -0.067 0.000 2.278 31 V HA -0.309 3.783 4.120 -0.047 0.000 0.251 31 V C 2.313 178.318 176.094 -0.149 0.000 1.062 31 V CA 1.956 64.200 62.300 -0.093 0.000 1.038 31 V CB -0.765 31.006 31.823 -0.086 0.000 0.646 31 V HN 0.458 nan 8.190 nan 0.000 0.447 32 L N -1.167 119.905 121.223 -0.251 0.000 2.056 32 L HA -0.167 4.145 4.340 -0.047 0.000 0.207 32 L C 2.394 179.074 176.870 -0.316 0.000 1.078 32 L CA 1.404 55.953 54.840 -0.485 0.000 0.749 32 L CB -0.441 40.936 42.059 -1.136 0.000 0.901 32 L HN 0.292 nan 8.230 nan 0.000 0.433 33 L N -0.644 120.493 121.223 -0.142 0.000 2.046 33 L HA -0.245 4.067 4.340 -0.047 0.000 0.208 33 L C 2.431 179.326 176.870 0.041 0.000 1.077 33 L CA 1.278 56.156 54.840 0.063 0.000 0.747 33 L CB -0.385 41.697 42.059 0.038 0.000 0.896 33 L HN 0.281 nan 8.230 nan 0.000 0.432 34 L N -0.724 120.490 121.223 -0.015 0.000 2.275 34 L HA -0.148 4.164 4.340 -0.047 0.000 0.215 34 L C 2.524 179.409 176.870 0.024 0.000 1.119 34 L CA 0.654 55.492 54.840 -0.003 0.000 0.790 34 L CB -0.410 41.627 42.059 -0.037 0.000 0.919 34 L HN 0.163 nan 8.230 nan 0.000 0.443 35 K N 0.399 120.803 120.400 0.006 0.000 2.217 35 K HA 0.027 4.318 4.320 -0.047 0.000 0.202 35 K C 1.362 178.072 176.600 0.184 0.000 1.051 35 K CA 0.925 57.244 56.287 0.054 0.000 0.952 35 K CB -0.380 32.068 32.500 -0.086 0.000 0.736 35 K HN 0.360 nan 8.250 nan 0.000 0.453 36 G N 1.685 110.580 108.800 0.159 0.000 2.221 36 G HA2 -0.229 3.703 3.960 -0.047 0.000 0.265 36 G HA3 -0.229 3.703 3.960 -0.047 0.000 0.265 36 G C -0.065 175.012 174.900 0.295 0.000 1.041 36 G CA 0.494 45.723 45.100 0.214 0.000 0.807 36 G HN 0.234 nan 8.290 nan 0.000 0.502 37 V N 0.432 120.512 119.914 0.276 0.000 2.532 37 V HA 0.734 4.826 4.120 -0.047 0.000 0.295 37 V C -1.776 174.535 176.094 0.363 0.000 1.041 37 V CA -2.144 60.332 62.300 0.294 0.000 0.926 37 V CB 1.563 33.392 31.823 0.010 0.000 0.992 37 V HN 0.127 nan 8.190 nan 0.000 0.457 38 P HA 0.327 nan 4.420 nan 0.000 0.268 38 P C -1.244 176.266 177.300 0.349 0.000 1.204 38 P CA 0.403 63.656 63.100 0.255 0.000 0.768 38 P CB 0.060 31.850 31.700 0.150 0.000 0.842 39 F N -1.315 118.720 119.950 0.142 0.000 2.693 39 F HA 0.621 5.121 4.527 -0.045 0.000 0.309 39 F C -1.279 174.621 175.800 0.167 0.000 1.129 39 F CA -0.854 57.215 58.000 0.115 0.000 0.948 39 F CB 0.957 40.000 39.000 0.073 0.000 1.315 39 F HN -0.011 nan 8.300 nan 0.000 0.447 40 T N 3.491 118.123 114.554 0.130 0.000 2.794 40 T HA 0.582 4.904 4.350 -0.047 0.000 0.280 40 T C -1.120 173.599 174.700 0.031 0.000 0.987 40 T CA -0.469 61.629 62.100 -0.004 0.000 0.993 40 T CB 1.423 70.299 68.868 0.013 0.000 0.939 40 T HN 0.788 nan 8.240 nan 0.000 0.449 41 L N 3.388 124.581 121.223 -0.051 0.000 2.322 41 L HA 0.693 5.005 4.340 -0.047 0.000 0.281 41 L C -0.653 176.162 176.870 -0.092 0.000 1.014 41 L CA -0.178 54.607 54.840 -0.092 0.000 0.815 41 L CB 1.442 43.371 42.059 -0.217 0.000 1.247 41 L HN 0.576 nan 8.230 nan 0.000 0.421 42 T N 2.095 116.542 114.554 -0.178 0.000 2.841 42 T HA 0.413 4.734 4.350 -0.047 0.000 0.285 42 T C -0.256 174.413 174.700 -0.052 0.000 0.991 42 T CA -0.505 61.522 62.100 -0.123 0.000 0.966 42 T CB 1.451 70.165 68.868 -0.258 0.000 0.962 42 T HN 0.723 nan 8.240 nan 0.000 0.438 43 T N 0.171 114.728 114.554 0.005 0.000 2.913 43 T HA 0.730 5.051 4.350 -0.047 0.000 0.287 43 T C -0.240 174.498 174.700 0.063 0.000 1.008 43 T CA -0.648 61.473 62.100 0.035 0.000 1.067 43 T CB 0.867 69.758 68.868 0.038 0.000 0.996 43 T HN 0.331 nan 8.240 nan 0.000 0.513 44 V N 2.202 122.160 119.914 0.074 0.000 2.638 44 V HA 0.392 4.484 4.120 -0.047 0.000 0.306 44 V C -0.394 175.729 176.094 0.048 0.000 1.052 44 V CA -1.046 61.303 62.300 0.082 0.000 0.885 44 V CB 1.951 33.846 31.823 0.119 0.000 0.999 44 V HN 0.955 nan 8.190 nan 0.000 0.424 61 Q N 0.243 120.036 119.800 -0.012 0.000 2.776 61 Q HA 0.341 4.653 4.340 -0.047 0.000 0.248 61 Q C -2.053 173.950 176.000 0.005 0.000 0.990 61 Q CA -0.494 55.308 55.803 -0.002 0.000 0.953 61 Q CB 0.929 29.669 28.738 0.005 0.000 1.801 61 Q HN 0.708 nan 8.270 nan 0.000 0.448 62 L N 4.061 125.292 121.223 0.014 0.000 2.461 62 L HA 0.386 4.697 4.340 -0.047 0.000 0.272 62 L C -1.829 175.056 176.870 0.025 0.000 1.197 62 L CA -1.410 53.449 54.840 0.032 0.000 0.836 62 L CB -0.086 42.000 42.059 0.045 0.000 1.105 62 L HN 0.480 nan 8.230 nan 0.000 0.477 63 P HA 0.342 nan 4.420 nan 0.000 0.274 63 P C -0.828 176.510 177.300 0.063 0.000 1.237 63 P CA -0.132 63.001 63.100 0.055 0.000 0.793 63 P CB 1.351 33.076 31.700 0.042 0.000 0.977 64 I N 0.913 121.552 120.570 0.115 0.000 2.730 64 I HA 0.413 4.555 4.170 -0.047 0.000 0.298 64 I C -0.547 175.692 176.117 0.203 0.000 1.089 64 I CA -1.130 60.238 61.300 0.112 0.000 1.041 64 I CB 2.364 40.394 38.000 0.049 0.000 1.235 64 I HN 0.182 nan 8.210 nan 0.000 0.423 65 L N 6.058 127.368 121.223 0.146 0.000 2.386 65 L HA 0.595 4.907 4.340 -0.047 0.000 0.271 65 L C -1.558 175.413 176.870 0.167 0.000 0.993 65 L CA -0.236 54.706 54.840 0.171 0.000 0.819 65 L CB 1.780 43.909 42.059 0.116 0.000 1.294 65 L HN 0.438 nan 8.230 nan 0.000 0.414 66 L N 5.281 126.642 121.223 0.229 0.000 2.287 66 L HA 0.403 4.715 4.340 -0.047 0.000 0.287 66 L C -1.444 175.545 176.870 0.197 0.000 1.022 66 L CA -0.599 54.356 54.840 0.191 0.000 0.814 66 L CB 1.333 43.536 42.059 0.239 0.000 1.217 66 L HN 0.630 nan 8.230 nan 0.000 0.420 67 Y N 3.302 123.624 120.300 0.037 0.000 2.331 67 Y HA 0.292 4.813 4.550 -0.048 0.000 0.334 67 Y C 0.268 176.196 175.900 0.046 0.000 0.960 67 Y CA -0.018 58.123 58.100 0.069 0.000 1.130 67 Y CB 1.103 39.621 38.460 0.097 0.000 1.164 67 Y HN 0.795 nan 8.280 nan 0.000 0.458 68 D N 0.824 121.146 120.400 -0.129 0.000 3.497 68 D HA -0.301 4.311 4.640 -0.047 0.000 0.178 68 D C 0.889 177.198 176.300 0.015 0.000 1.185 68 D CA 2.463 56.441 54.000 -0.038 0.000 1.091 68 D CB -0.852 39.981 40.800 0.055 0.000 0.574 68 D HN 0.529 nan 8.370 nan 0.000 0.650 69 S N -0.608 115.110 115.700 0.031 0.000 2.528 69 S HA 0.072 4.514 4.470 -0.047 0.000 0.219 69 S C 0.442 175.064 174.600 0.035 0.000 0.985 69 S CA 0.384 58.603 58.200 0.031 0.000 0.914 69 S CB 0.150 63.362 63.200 0.020 0.000 0.776 69 S HN 0.482 nan 8.310 nan 0.000 0.526 70 D N 1.927 122.356 120.400 0.047 0.000 2.341 70 D HA 0.547 5.159 4.640 -0.047 0.000 0.245 70 D C -0.192 176.115 176.300 0.013 0.000 1.106 70 D CA 0.050 54.063 54.000 0.022 0.000 0.905 70 D CB 1.434 42.243 40.800 0.016 0.000 1.202 70 D HN 0.287 nan 8.370 nan 0.000 0.426 71 A N 3.151 125.957 122.820 -0.024 0.000 2.313 71 A HA 0.731 5.023 4.320 -0.047 0.000 0.323 71 A C -0.570 176.967 177.584 -0.079 0.000 1.133 71 A CA -0.563 51.456 52.037 -0.030 0.000 0.847 71 A CB 1.362 20.342 19.000 -0.034 0.000 1.308 71 A HN 0.528 nan 8.150 nan 0.000 0.475 72 K N 0.338 120.698 120.400 -0.067 0.000 2.550 72 K HA 0.373 4.664 4.320 -0.047 0.000 0.252 72 K C -0.493 176.084 176.600 -0.038 0.000 0.943 72 K CA 0.082 56.316 56.287 -0.088 0.000 0.806 72 K CB 1.897 34.305 32.500 -0.153 0.000 1.289 72 K HN 0.840 nan 8.250 nan 0.000 0.435 73 T N -3.140 111.394 114.554 -0.034 0.000 3.003 73 T HA 0.160 4.482 4.350 -0.047 0.000 0.261 73 T C -0.061 174.634 174.700 -0.008 0.000 1.003 73 T CA -0.111 61.979 62.100 -0.018 0.000 0.917 73 T CB 0.254 69.106 68.868 -0.026 0.000 1.084 73 T HN 0.292 nan 8.240 nan 0.000 0.522 74 D N 2.103 122.497 120.400 -0.010 0.000 2.303 74 D HA 0.337 4.949 4.640 -0.047 0.000 0.236 74 D C 0.778 177.082 176.300 0.006 0.000 1.068 74 D CA -0.320 53.680 54.000 -0.001 0.000 0.830 74 D CB 2.006 42.804 40.800 -0.004 0.000 1.109 74 D HN -0.020 nan 8.370 nan 0.000 0.496 75 T N 1.510 116.072 114.554 0.012 0.000 2.624 75 T HA -0.226 4.096 4.350 -0.047 0.000 0.268 75 T C 1.841 176.551 174.700 0.016 0.000 1.041 75 T CA 1.006 63.114 62.100 0.015 0.000 1.159 75 T CB -0.113 68.763 68.868 0.013 0.000 0.863 75 T HN 0.253 nan 8.240 nan 0.000 0.434 76 L N 1.214 122.446 121.223 0.016 0.000 2.046 76 L HA -0.093 4.219 4.340 -0.047 0.000 0.208 76 L C 2.688 179.571 176.870 0.022 0.000 1.077 76 L CA 1.930 56.781 54.840 0.018 0.000 0.747 76 L CB -0.873 41.197 42.059 0.018 0.000 0.896 76 L HN 0.346 nan 8.230 nan 0.000 0.432 77 Q N -0.441 119.370 119.800 0.018 0.000 2.084 77 Q HA -0.234 4.078 4.340 -0.047 0.000 0.202 77 Q C 2.235 178.262 176.000 0.045 0.000 0.978 77 Q CA 2.391 58.206 55.803 0.020 0.000 0.844 77 Q CB -0.333 28.401 28.738 -0.005 0.000 0.898 77 Q HN 0.656 nan 8.270 nan 0.000 0.426 78 I N 0.802 121.395 120.570 0.037 0.000 2.226 78 I HA -0.250 3.891 4.170 -0.047 0.000 0.245 78 I C 2.578 178.760 176.117 0.109 0.000 1.100 78 I CA 1.510 62.854 61.300 0.073 0.000 1.374 78 I CB -0.366 37.662 38.000 0.047 0.000 1.057 78 I HN 0.405 nan 8.210 nan 0.000 0.413 79 E N 1.148 121.379 120.200 0.053 0.000 2.031 79 E HA -0.262 4.060 4.350 -0.047 0.000 0.193 79 E C 1.714 178.325 176.600 0.020 0.000 0.994 79 E CA 1.705 58.119 56.400 0.023 0.000 0.800 79 E CB 0.083 29.788 29.700 0.008 0.000 0.752 79 E HN 0.377 nan 8.360 nan 0.000 0.447 80 D N 0.082 120.504 120.400 0.036 0.000 2.123 80 D HA -0.188 4.424 4.640 -0.047 0.000 0.196 80 D C 1.660 177.977 176.300 0.029 0.000 0.992 80 D CA 0.863 54.877 54.000 0.024 0.000 0.833 80 D CB -0.519 40.300 40.800 0.032 0.000 0.954 80 D HN 0.210 nan 8.370 nan 0.000 0.455 81 F N 1.406 121.309 119.950 -0.078 0.000 2.065 81 F HA -0.189 4.308 4.527 -0.051 0.000 0.298 81 F C 2.122 177.838 175.800 -0.139 0.000 1.112 81 F CA 1.342 59.273 58.000 -0.115 0.000 1.212 81 F CB -0.466 38.458 39.000 -0.127 0.000 0.975 81 F HN -0.093 nan 8.300 nan 0.000 0.476 82 L N -0.072 121.021 121.223 -0.216 0.000 2.131 82 L HA -0.176 4.136 4.340 -0.047 0.000 0.210 82 L C 2.381 179.069 176.870 -0.303 0.000 1.092 82 L CA 1.633 56.269 54.840 -0.340 0.000 0.759 82 L CB -0.726 41.242 42.059 -0.152 0.000 0.903 82 L HN 0.207 nan 8.230 nan 0.000 0.435 83 E N 0.407 120.493 120.200 -0.190 0.000 2.107 83 E HA -0.222 4.100 4.350 -0.047 0.000 0.191 83 E C 2.028 178.536 176.600 -0.153 0.000 0.982 83 E CA 1.210 57.527 56.400 -0.138 0.000 0.809 83 E CB 0.086 29.739 29.700 -0.079 0.000 0.756 83 E HN 0.390 nan 8.360 nan 0.000 0.459 84 E N -0.835 119.250 120.200 -0.191 0.000 2.033 84 E HA -0.097 4.225 4.350 -0.047 0.000 0.189 84 E C 1.691 178.148 176.600 -0.239 0.000 0.979 84 E CA 1.450 57.748 56.400 -0.170 0.000 0.802 84 E CB -0.042 29.581 29.700 -0.128 0.000 0.763 84 E HN 0.245 nan 8.360 nan 0.000 0.449 85 T N 1.235 115.514 114.554 -0.458 0.000 2.833 85 T HA -0.028 4.294 4.350 -0.047 0.000 0.269 85 T C 0.819 175.333 174.700 -0.310 0.000 1.054 85 T CA 0.693 62.494 62.100 -0.498 0.000 1.135 85 T CB 0.006 68.250 68.868 -1.039 0.000 0.869 85 T HN 0.063 nan 8.240 nan 0.000 0.466 86 L N 1.814 122.832 121.223 -0.341 0.000 2.297 86 L HA 0.619 4.931 4.340 -0.047 0.000 0.277 86 L C 0.515 177.395 176.870 0.016 0.000 1.040 86 L CA -0.790 53.877 54.840 -0.289 0.000 0.867 86 L CB 1.055 42.673 42.059 -0.736 0.000 1.244 86 L HN 0.125 nan 8.230 nan 0.000 0.433 87 G N 2.627 111.547 108.800 0.200 0.000 2.949 87 G HA2 0.661 4.593 3.960 -0.047 0.000 0.285 87 G HA3 0.661 4.593 3.960 -0.047 0.000 0.285 87 G C -3.071 171.910 174.900 0.136 0.000 1.395 87 G CA -1.498 43.681 45.100 0.133 0.000 0.901 87 G HN 0.141 nan 8.290 nan 0.000 0.519 88 P HA 0.144 nan 4.420 nan 0.000 0.266 88 P C -1.500 175.799 177.300 -0.002 0.000 1.193 88 P CA -0.633 62.474 63.100 0.011 0.000 0.770 88 P CB 0.714 32.414 31.700 0.000 0.000 0.836 89 P HA 0.007 nan 4.420 nan 0.000 0.239 89 P C 0.617 177.827 177.300 -0.149 0.000 1.188 89 P CA 0.712 63.772 63.100 -0.068 0.000 0.794 89 P CB 0.284 31.946 31.700 -0.062 0.000 0.937 90 D N -0.227 120.029 120.400 -0.239 0.000 2.133 90 D HA -0.068 4.544 4.640 -0.047 0.000 0.195 90 D C 0.140 175.898 176.300 -0.903 0.000 0.997 90 D CA 1.248 54.864 54.000 -0.640 0.000 0.840 90 D CB -0.184 40.112 40.800 -0.840 0.000 0.947 90 D HN 0.223 nan 8.370 nan 0.000 0.452 91 F N -1.063 118.880 119.950 -0.012 0.000 2.588 91 F HA 0.384 4.885 4.527 -0.045 0.000 0.310 91 F C -2.186 173.600 175.800 -0.023 0.000 1.082 91 F CA -2.608 55.383 58.000 -0.015 0.000 0.929 91 F CB 1.718 40.705 39.000 -0.022 0.000 1.254 91 F HN -0.317 nan 8.300 nan 0.000 0.455 92 P HA 0.054 nan 4.420 nan 0.000 0.275 92 P C -0.450 176.884 177.300 0.056 0.000 1.227 92 P CA -0.132 63.012 63.100 0.072 0.000 0.781 92 P CB 1.617 33.349 31.700 0.053 0.000 0.906 93 S N 2.621 118.335 115.700 0.022 0.000 2.548 93 S HA 0.187 4.629 4.470 -0.047 0.000 0.277 93 S C 0.915 175.507 174.600 -0.015 0.000 1.315 93 S CA -0.547 57.651 58.200 -0.003 0.000 1.050 93 S CB -0.446 62.745 63.200 -0.014 0.000 0.918 93 S HN 0.370 nan 8.310 nan 0.000 0.497 94 L N 3.492 124.700 121.223 -0.025 0.000 2.808 94 L HA 0.376 4.688 4.340 -0.047 0.000 0.246 94 L C 1.099 177.952 176.870 -0.028 0.000 1.153 94 L CA -0.404 54.419 54.840 -0.028 0.000 0.956 94 L CB -0.400 41.638 42.059 -0.035 0.000 1.270 94 L HN 0.738 nan 8.230 nan 0.000 0.528 95 A N 1.461 124.262 122.820 -0.032 0.000 2.520 95 A HA 0.369 4.661 4.320 -0.047 0.000 0.245 95 A C -2.099 175.464 177.584 -0.035 0.000 1.072 95 A CA -0.808 51.211 52.037 -0.030 0.000 0.761 95 A CB -0.512 18.467 19.000 -0.034 0.000 1.004 95 A HN -0.019 nan 8.150 nan 0.000 0.499 96 P HA 0.126 nan 4.420 nan 0.000 0.268 96 P C 0.640 177.888 177.300 -0.086 0.000 1.208 96 P CA -0.110 62.980 63.100 -0.015 0.000 0.777 96 P CB 0.501 32.226 31.700 0.041 0.000 0.875 97 R N 0.576 120.954 120.500 -0.203 0.000 2.100 97 R HA 0.025 4.336 4.340 -0.047 0.000 0.220 97 R C 0.137 176.174 176.300 -0.437 0.000 1.091 97 R CA 1.073 56.908 56.100 -0.442 0.000 0.986 97 R CB -0.102 29.700 30.300 -0.831 0.000 0.888 97 R HN 0.547 nan 8.270 nan 0.000 0.444 98 Y N -0.156 120.192 120.300 0.079 0.000 2.335 98 Y HA 0.271 4.791 4.550 -0.050 0.000 0.338 98 Y C 1.150 177.080 175.900 0.051 0.000 0.977 98 Y CA -0.997 57.152 58.100 0.082 0.000 1.114 98 Y CB 1.247 39.788 38.460 0.135 0.000 1.182 98 Y HN -0.175 nan 8.280 nan 0.000 0.463 99 R N 1.788 122.383 120.500 0.159 0.000 2.159 99 R HA -0.311 4.001 4.340 -0.047 0.000 0.252 99 R C 1.541 177.855 176.300 0.023 0.000 1.144 99 R CA 2.601 58.742 56.100 0.069 0.000 0.961 99 R CB -0.076 30.252 30.300 0.046 0.000 0.877 99 R HN 0.966 nan 8.270 nan 0.000 0.444 100 E N -0.294 119.904 120.200 -0.003 0.000 2.268 100 E HA -0.103 4.219 4.350 -0.047 0.000 0.195 100 E C 1.656 178.049 176.600 -0.344 0.000 0.995 100 E CA 1.067 57.331 56.400 -0.228 0.000 0.836 100 E CB 0.103 29.584 29.700 -0.366 0.000 0.763 100 E HN 0.399 nan 8.360 nan 0.000 0.491 101 S N 0.737 116.429 115.700 -0.014 0.000 2.399 101 S HA -0.141 4.301 4.470 -0.047 0.000 0.231 101 S C 1.429 176.047 174.600 0.031 0.000 1.022 101 S CA 1.297 59.575 58.200 0.129 0.000 0.983 101 S CB -0.270 63.087 63.200 0.260 0.000 0.803 101 S HN 0.375 nan 8.310 nan 0.000 0.480 102 N N 0.373 119.074 118.700 0.003 0.000 2.409 102 N HA -0.040 4.672 4.740 -0.047 0.000 0.179 102 N C 1.815 177.311 175.510 -0.022 0.000 1.032 102 N CA 1.399 54.451 53.050 0.003 0.000 0.898 102 N CB 0.043 38.535 38.487 0.008 0.000 0.971 102 N HN 0.573 nan 8.380 nan 0.000 0.441 103 T N -2.912 111.597 114.554 -0.075 0.000 3.000 103 T HA 0.343 4.665 4.350 -0.047 0.000 0.248 103 T C 0.837 175.482 174.700 -0.093 0.000 1.034 103 T CA -0.332 61.726 62.100 -0.071 0.000 1.060 103 T CB -0.104 68.719 68.868 -0.074 0.000 0.983 103 T HN 0.057 nan 8.240 nan 0.000 0.482 104 A N 1.018 123.728 122.820 -0.183 0.000 2.548 104 A HA 0.497 4.789 4.320 -0.047 0.000 0.247 104 A C 1.715 179.277 177.584 -0.037 0.000 1.067 104 A CA 0.429 52.372 52.037 -0.157 0.000 0.757 104 A CB -1.328 17.512 19.000 -0.268 0.000 0.996 104 A HN 1.672 nan 8.150 nan 0.000 0.504 105 G N 2.671 111.461 108.800 -0.017 0.000 2.159 105 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.256 105 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.256 105 G C 0.767 175.680 174.900 0.022 0.000 0.977 105 G CA 0.637 45.746 45.100 0.015 0.000 0.652 105 G HN 0.743 nan 8.290 nan 0.000 0.531 106 N N 1.352 120.061 118.700 0.015 0.000 2.272 106 N HA -0.042 4.670 4.740 -0.047 0.000 0.185 106 N C 1.687 177.216 175.510 0.031 0.000 1.014 106 N CA 1.782 54.859 53.050 0.044 0.000 0.870 106 N CB -0.199 38.319 38.487 0.050 0.000 0.975 106 N HN 0.782 nan 8.380 nan 0.000 0.433 107 D N -1.057 119.309 120.400 -0.058 0.000 2.349 107 D HA 0.045 4.657 4.640 -0.047 0.000 0.214 107 D C 1.565 177.600 176.300 -0.441 0.000 1.063 107 D CA -0.049 53.733 54.000 -0.363 0.000 0.847 107 D CB -0.362 40.328 40.800 -0.183 0.000 0.933 107 D HN -0.042 nan 8.370 nan 0.000 0.513 108 V N 0.263 120.108 119.914 -0.115 0.000 2.295 108 V HA -0.202 3.890 4.120 -0.047 0.000 0.246 108 V C 2.102 178.259 176.094 0.104 0.000 1.049 108 V CA 1.417 63.716 62.300 -0.002 0.000 1.024 108 V CB -0.704 31.162 31.823 0.072 0.000 0.648 108 V HN 0.118 nan 8.190 nan 0.000 0.447 109 F N 1.527 121.490 119.950 0.022 0.000 2.134 109 F HA -0.196 4.423 4.527 0.152 0.000 0.299 109 F C 2.610 178.559 175.800 0.249 0.000 1.097 109 F CA 2.257 60.371 58.000 0.189 0.000 1.264 109 F CB -0.562 38.550 39.000 0.186 0.000 1.001 109 F HN 0.578 nan 8.300 nan 0.000 0.479 110 H N -1.223 117.971 119.070 0.208 0.000 2.462 110 H HA 0.044 4.573 4.556 -0.046 0.000 0.292 110 H C 1.708 177.059 175.328 0.039 0.000 1.049 110 H CA 1.285 57.378 56.048 0.075 0.000 1.334 110 H CB -0.624 29.201 29.762 0.106 0.000 1.404 110 H HN 0.063 nan 8.280 nan 0.000 0.544 111 K N 0.262 120.684 120.400 0.036 0.000 2.116 111 K HA -0.058 4.234 4.320 -0.047 0.000 0.203 111 K C 1.938 178.629 176.600 0.151 0.000 1.052 111 K CA 0.904 57.261 56.287 0.116 0.000 0.952 111 K CB -0.560 31.955 32.500 0.024 0.000 0.729 111 K HN 0.392 nan 8.250 nan 0.000 0.446 112 F N 2.539 122.494 119.950 0.008 0.000 2.102 112 F HA -0.182 4.323 4.527 -0.037 0.000 0.298 112 F C 2.053 177.867 175.800 0.024 0.000 1.105 112 F CA 1.464 59.502 58.000 0.064 0.000 1.239 112 F CB -0.454 38.537 39.000 -0.015 0.000 0.991 112 F HN -0.118 nan 8.300 nan 0.000 0.474 113 S N 0.825 116.198 115.700 -0.545 0.000 2.370 113 S HA -0.160 4.282 4.470 -0.047 0.000 0.226 113 S C 2.326 176.728 174.600 -0.329 0.000 1.033 113 S CA 1.183 59.014 58.200 -0.614 0.000 1.011 113 S CB -0.967 62.008 63.200 -0.375 0.000 0.852 113 S HN 0.589 nan 8.310 nan 0.000 0.457 114 A N 0.874 123.619 122.820 -0.125 0.000 1.969 114 A HA 0.010 4.302 4.320 -0.047 0.000 0.218 114 A C 1.870 179.438 177.584 -0.026 0.000 1.169 114 A CA 1.142 53.150 52.037 -0.047 0.000 0.635 114 A CB -0.708 18.315 19.000 0.039 0.000 0.810 114 A HN 0.509 nan 8.150 nan 0.000 0.445 115 F N 0.254 120.133 119.950 -0.117 0.000 2.113 115 F HA -0.103 4.392 4.527 -0.054 0.000 0.297 115 F C 1.695 177.419 175.800 -0.127 0.000 1.103 115 F CA 1.626 59.591 58.000 -0.059 0.000 1.248 115 F CB -0.370 38.661 39.000 0.052 0.000 0.999 115 F HN 0.172 nan 8.300 nan 0.000 0.475 116 I N 0.588 120.748 120.570 -0.682 0.000 2.676 116 I HA -0.126 4.016 4.170 -0.047 0.000 0.259 116 I C 1.765 177.574 176.117 -0.514 0.000 1.194 116 I CA 1.219 62.037 61.300 -0.803 0.000 1.473 116 I CB -0.566 36.935 38.000 -0.831 0.000 1.096 116 I HN 0.039 nan 8.210 nan 0.000 0.443 117 K N 0.069 120.245 120.400 -0.374 0.000 2.367 117 K HA 0.107 4.399 4.320 -0.047 0.000 0.194 117 K C 0.534 177.022 176.600 -0.188 0.000 1.027 117 K CA -0.123 56.019 56.287 -0.241 0.000 1.075 117 K CB -0.476 31.913 32.500 -0.185 0.000 0.845 117 K HN 0.246 nan 8.250 nan 0.000 0.529 118 N N 3.376 121.958 118.700 -0.196 0.000 2.411 118 N HA -0.042 4.670 4.740 -0.047 0.000 0.265 118 N C -1.674 173.772 175.510 -0.107 0.000 1.266 118 N CA -0.606 52.373 53.050 -0.119 0.000 0.889 118 N CB 0.813 39.255 38.487 -0.076 0.000 1.069 118 N HN -0.049 nan 8.380 nan 0.000 0.476 119 P HA 0.126 nan 4.420 nan 0.000 0.274 119 P C -0.903 176.377 177.300 -0.034 0.000 1.352 119 P CA 0.055 63.122 63.100 -0.056 0.000 0.947 119 P CB 0.442 32.112 31.700 -0.050 0.000 1.437 120 V N 2.579 122.479 119.914 -0.024 0.000 2.318 120 V HA 0.178 4.270 4.120 -0.047 0.000 0.271 120 V C -1.299 174.796 176.094 0.003 0.000 1.030 120 V CA -1.392 60.903 62.300 -0.007 0.000 0.844 120 V CB 0.970 32.793 31.823 0.000 0.000 1.015 120 V HN -0.102 nan 8.190 nan 0.000 0.460 121 P HA -0.240 nan 4.420 nan 0.000 0.217 121 P C 1.544 178.859 177.300 0.025 0.000 1.162 121 P CA 2.053 65.159 63.100 0.011 0.000 0.901 121 P CB 0.241 31.945 31.700 0.006 0.000 0.793 122 A N -1.044 121.789 122.820 0.021 0.000 2.216 122 A HA -0.150 4.142 4.320 -0.047 0.000 0.214 122 A C 1.867 179.473 177.584 0.038 0.000 1.160 122 A CA 1.211 53.264 52.037 0.027 0.000 0.725 122 A CB -0.702 18.310 19.000 0.019 0.000 0.784 122 A HN 0.160 nan 8.150 nan 0.000 0.472 123 Q N -0.889 118.937 119.800 0.044 0.000 2.247 123 Q HA 0.018 4.330 4.340 -0.047 0.000 0.211 123 Q C 0.831 176.892 176.000 0.102 0.000 0.861 123 Q CA 0.568 56.408 55.803 0.061 0.000 0.949 123 Q CB 0.122 28.889 28.738 0.049 0.000 1.115 123 Q HN 0.741 nan 8.270 nan 0.000 0.507 124 D N 1.613 122.078 120.400 0.108 0.000 2.095 124 D HA -0.190 4.422 4.640 -0.047 0.000 0.192 124 D C 1.684 178.127 176.300 0.238 0.000 0.990 124 D CA 1.370 55.480 54.000 0.183 0.000 0.836 124 D CB 0.408 41.288 40.800 0.134 0.000 0.979 124 D HN 0.020 nan 8.370 nan 0.000 0.447 125 E N 0.031 120.327 120.200 0.160 0.000 2.058 125 E HA -0.220 4.102 4.350 -0.047 0.000 0.194 125 E C 2.101 178.788 176.600 0.146 0.000 0.997 125 E CA 1.051 57.547 56.400 0.161 0.000 0.801 125 E CB -0.528 29.236 29.700 0.106 0.000 0.746 125 E HN 0.366 nan 8.360 nan 0.000 0.450 126 A N 1.377 124.261 122.820 0.106 0.000 1.869 126 A HA -0.223 4.069 4.320 -0.047 0.000 0.218 126 A C 2.408 180.040 177.584 0.080 0.000 1.203 126 A CA 1.732 53.815 52.037 0.075 0.000 0.638 126 A CB -0.983 18.055 19.000 0.062 0.000 0.831 126 A HN 0.223 nan 8.150 nan 0.000 0.450 127 L N -2.398 118.906 121.223 0.135 0.000 2.141 127 L HA -0.175 4.137 4.340 -0.047 0.000 0.209 127 L C 2.579 179.516 176.870 0.111 0.000 1.094 127 L CA 1.533 56.469 54.840 0.159 0.000 0.763 127 L CB -0.530 41.676 42.059 0.245 0.000 0.908 127 L HN 0.608 nan 8.230 nan 0.000 0.437 128 Y N 0.706 120.949 120.300 -0.095 0.000 2.181 128 Y HA -0.275 4.245 4.550 -0.050 0.000 0.288 128 Y C 2.718 178.461 175.900 -0.261 0.000 1.146 128 Y CA 1.467 59.266 58.100 -0.502 0.000 1.164 128 Y CB -0.153 37.965 38.460 -0.569 0.000 0.982 128 Y HN 0.170 nan 8.280 nan 0.000 0.515 129 Q N 0.384 120.059 119.800 -0.207 0.000 2.084 129 Q HA -0.238 4.074 4.340 -0.047 0.000 0.202 129 Q C 2.176 178.058 176.000 -0.197 0.000 0.978 129 Q CA 1.979 57.647 55.803 -0.224 0.000 0.844 129 Q CB -0.494 28.199 28.738 -0.075 0.000 0.898 129 Q HN 0.683 nan 8.270 nan 0.000 0.426 130 Q N 0.044 119.776 119.800 -0.113 0.000 2.124 130 Q HA -0.149 4.163 4.340 -0.047 0.000 0.202 130 Q C 2.133 178.070 176.000 -0.105 0.000 0.977 130 Q CA 0.929 56.692 55.803 -0.068 0.000 0.850 130 Q CB -0.196 28.543 28.738 0.001 0.000 0.901 130 Q HN 0.203 nan 8.270 nan 0.000 0.429 131 L N 0.730 121.854 121.223 -0.165 0.000 1.994 131 L HA -0.174 4.138 4.340 -0.047 0.000 0.208 131 L C 1.930 178.662 176.870 -0.230 0.000 1.071 131 L CA 1.690 56.430 54.840 -0.167 0.000 0.745 131 L CB -0.608 41.331 42.059 -0.199 0.000 0.892 131 L HN 0.201 nan 8.230 nan 0.000 0.431 132 L N -0.757 120.223 121.223 -0.404 0.000 2.083 132 L HA -0.214 4.098 4.340 -0.047 0.000 0.209 132 L C 2.764 179.523 176.870 -0.185 0.000 1.083 132 L CA 1.409 56.043 54.840 -0.344 0.000 0.752 132 L CB -0.480 41.298 42.059 -0.467 0.000 0.899 132 L HN 0.311 nan 8.230 nan 0.000 0.433 133 R N 0.468 120.876 120.500 -0.153 0.000 2.092 133 R HA -0.086 4.226 4.340 -0.047 0.000 0.231 133 R C 2.223 178.484 176.300 -0.065 0.000 1.119 133 R CA 1.517 57.563 56.100 -0.091 0.000 0.970 133 R CB -0.491 29.768 30.300 -0.069 0.000 0.864 133 R HN 0.289 nan 8.270 nan 0.000 0.440 134 A N 0.436 123.217 122.820 -0.066 0.000 1.902 134 A HA -0.089 4.203 4.320 -0.047 0.000 0.217 134 A C 2.207 179.768 177.584 -0.038 0.000 1.181 134 A CA 1.399 53.407 52.037 -0.047 0.000 0.623 134 A CB -0.613 18.354 19.000 -0.055 0.000 0.818 134 A HN 0.358 nan 8.150 nan 0.000 0.443 135 L N -0.821 120.373 121.223 -0.049 0.000 2.083 135 L HA -0.193 4.119 4.340 -0.047 0.000 0.209 135 L C 3.086 179.940 176.870 -0.026 0.000 1.083 135 L CA 0.919 55.741 54.840 -0.029 0.000 0.752 135 L CB -0.488 41.546 42.059 -0.042 0.000 0.899 135 L HN 0.454 nan 8.230 nan 0.000 0.433 136 A N 0.214 123.008 122.820 -0.043 0.000 1.902 136 A HA -0.219 4.073 4.320 -0.047 0.000 0.217 136 A C 2.378 179.951 177.584 -0.018 0.000 1.181 136 A CA 1.565 53.582 52.037 -0.033 0.000 0.623 136 A CB -0.447 18.526 19.000 -0.044 0.000 0.818 136 A HN 0.333 nan 8.150 nan 0.000 0.443 137 R N -1.213 119.277 120.500 -0.017 0.000 2.075 137 R HA -0.081 4.231 4.340 -0.047 0.000 0.232 137 R C 2.117 178.426 176.300 0.015 0.000 1.126 137 R CA 1.270 57.367 56.100 -0.005 0.000 0.963 137 R CB -0.586 29.705 30.300 -0.015 0.000 0.858 137 R HN 0.486 nan 8.270 nan 0.000 0.435 138 L N 1.758 122.988 121.223 0.011 0.000 2.012 138 L HA -0.213 4.099 4.340 -0.047 0.000 0.210 138 L C 1.654 178.540 176.870 0.027 0.000 1.073 138 L CA 2.085 56.943 54.840 0.029 0.000 0.748 138 L CB -0.819 41.252 42.059 0.020 0.000 0.891 138 L HN 0.066 nan 8.230 nan 0.000 0.431 139 D N -1.249 119.153 120.400 0.004 0.000 2.133 139 D HA -0.202 4.410 4.640 -0.047 0.000 0.195 139 D C 2.101 178.393 176.300 -0.015 0.000 0.997 139 D CA 1.644 55.636 54.000 -0.013 0.000 0.840 139 D CB 0.015 40.807 40.800 -0.013 0.000 0.947 139 D HN 0.437 nan 8.370 nan 0.000 0.452 140 S N -1.373 114.333 115.700 0.010 0.000 2.387 140 S HA -0.129 4.313 4.470 -0.047 0.000 0.226 140 S C 1.600 176.220 174.600 0.034 0.000 1.026 140 S CA 0.573 58.779 58.200 0.010 0.000 0.972 140 S CB -0.459 62.751 63.200 0.016 0.000 0.814 140 S HN 0.414 nan 8.310 nan 0.000 0.477 141 Y N 2.365 122.619 120.300 -0.077 0.000 2.181 141 Y HA -0.008 4.510 4.550 -0.053 0.000 0.288 141 Y C 1.780 177.614 175.900 -0.110 0.000 1.146 141 Y CA 1.066 59.112 58.100 -0.089 0.000 1.164 141 Y CB -0.578 37.831 38.460 -0.086 0.000 0.982 141 Y HN 0.144 nan 8.280 nan 0.000 0.515 142 L N -0.125 120.956 121.223 -0.236 0.000 2.265 142 L HA -0.177 4.135 4.340 -0.047 0.000 0.215 142 L C 2.190 178.903 176.870 -0.261 0.000 1.117 142 L CA 1.164 55.803 54.840 -0.335 0.000 0.782 142 L CB -0.338 41.577 42.059 -0.240 0.000 0.914 142 L HN 0.146 nan 8.230 nan 0.000 0.441 143 R N -0.190 120.202 120.500 -0.180 0.000 2.312 143 R HA 0.252 4.564 4.340 -0.047 0.000 0.205 143 R C 0.547 176.758 176.300 -0.148 0.000 0.904 143 R CA 0.164 56.180 56.100 -0.139 0.000 1.052 143 R CB 0.271 30.519 30.300 -0.087 0.000 1.014 143 R HN 0.129 nan 8.270 nan 0.000 0.503 144 A N 3.054 125.764 122.820 -0.185 0.000 2.289 144 A HA 0.419 4.711 4.320 -0.047 0.000 0.298 144 A C -2.341 175.105 177.584 -0.230 0.000 1.208 144 A CA -1.662 50.278 52.037 -0.163 0.000 0.845 144 A CB 0.381 19.323 19.000 -0.097 0.000 1.125 144 A HN -0.114 nan 8.150 nan 0.000 0.517 145 P HA 0.130 nan 4.420 nan 0.000 0.263 145 P C -0.294 176.839 177.300 -0.279 0.000 1.195 145 P CA 0.353 63.319 63.100 -0.223 0.000 0.762 145 P CB 0.360 31.960 31.700 -0.167 0.000 0.799 146 L N 2.146 123.140 121.223 -0.383 0.000 2.479 146 L HA 0.179 4.491 4.340 -0.047 0.000 0.249 146 L C 2.135 178.729 176.870 -0.461 0.000 1.178 146 L CA -0.232 54.304 54.840 -0.507 0.000 0.811 146 L CB 0.067 41.781 42.059 -0.575 0.000 1.187 146 L HN 0.441 nan 8.230 nan 0.000 0.480 147 E N 0.181 120.103 120.200 -0.463 0.000 2.021 147 E HA -0.289 4.033 4.350 -0.047 0.000 0.200 147 E C 1.988 178.556 176.600 -0.052 0.000 1.015 147 E CA 1.930 58.237 56.400 -0.156 0.000 0.824 147 E CB -0.115 29.606 29.700 0.035 0.000 0.762 147 E HN 0.784 nan 8.360 nan 0.000 0.454 148 H N -0.161 118.970 119.070 0.102 0.000 2.457 148 H HA -0.092 4.435 4.556 -0.048 0.000 0.297 148 H C 1.581 176.930 175.328 0.035 0.000 1.092 148 H CA 1.476 57.581 56.048 0.095 0.000 1.309 148 H CB -0.294 29.556 29.762 0.147 0.000 1.382 148 H HN 0.367 nan 8.280 nan 0.000 0.535 149 E N 0.720 120.619 120.200 -0.502 0.000 2.106 149 E HA -0.034 4.287 4.350 -0.047 0.000 0.192 149 E C 2.521 179.036 176.600 -0.141 0.000 0.984 149 E CA 0.796 57.017 56.400 -0.298 0.000 0.806 149 E CB 0.177 29.661 29.700 -0.359 0.000 0.750 149 E HN 0.459 nan 8.360 nan 0.000 0.458 150 L N 0.302 121.445 121.223 -0.133 0.000 2.131 150 L HA -0.018 4.294 4.340 -0.047 0.000 0.206 150 L C 2.579 179.429 176.870 -0.034 0.000 1.087 150 L CA 0.522 55.316 54.840 -0.077 0.000 0.767 150 L CB -0.390 41.621 42.059 -0.079 0.000 0.917 150 L HN 0.099 nan 8.230 nan 0.000 0.441 151 A N 0.497 123.311 122.820 -0.010 0.000 1.997 151 A HA -0.219 4.073 4.320 -0.047 0.000 0.221 151 A C 2.278 179.872 177.584 0.018 0.000 1.172 151 A CA 2.186 54.236 52.037 0.022 0.000 0.645 151 A CB -1.022 18.015 19.000 0.062 0.000 0.813 151 A HN 0.483 nan 8.150 nan 0.000 0.454 152 G N -1.833 106.974 108.800 0.013 0.000 2.576 152 G HA2 0.217 4.149 3.960 -0.047 0.000 0.210 152 G HA3 0.217 4.149 3.960 -0.047 0.000 0.210 152 G C 0.590 175.487 174.900 -0.004 0.000 1.143 152 G CA 0.558 45.665 45.100 0.011 0.000 0.819 152 G HN 0.519 nan 8.290 nan 0.000 0.534 153 E N 0.583 120.772 120.200 -0.018 0.000 2.437 153 E HA 0.315 4.637 4.350 -0.047 0.000 0.238 153 E C -1.968 174.613 176.600 -0.033 0.000 0.969 153 E CA -1.879 54.506 56.400 -0.025 0.000 0.759 153 E CB 2.145 31.826 29.700 -0.031 0.000 1.283 153 E HN 0.005 nan 8.360 nan 0.000 0.416 154 P HA -0.114 nan 4.420 nan 0.000 0.223 154 P C 0.154 177.436 177.300 -0.030 0.000 1.151 154 P CA 0.996 64.081 63.100 -0.025 0.000 0.787 154 P CB 0.250 31.940 31.700 -0.017 0.000 0.788 155 Q N -1.109 118.674 119.800 -0.029 0.000 2.186 155 Q HA 0.217 4.528 4.340 -0.047 0.000 0.241 155 Q C -0.246 175.732 176.000 -0.036 0.000 0.849 155 Q CA -0.562 55.223 55.803 -0.030 0.000 1.053 155 Q CB 0.066 28.790 28.738 -0.024 0.000 1.146 155 Q HN 0.108 nan 8.270 nan 0.000 0.475 156 L N 1.113 122.308 121.223 -0.045 0.000 2.455 156 L HA 0.055 4.367 4.340 -0.047 0.000 0.272 156 L C 0.802 177.637 176.870 -0.058 0.000 1.174 156 L CA 0.845 55.653 54.840 -0.054 0.000 0.869 156 L CB 0.528 42.546 42.059 -0.069 0.000 1.130 156 L HN 0.123 nan 8.230 nan 0.000 0.474 157 R N 2.106 122.573 120.500 -0.055 0.000 2.167 157 R HA 0.162 4.474 4.340 -0.047 0.000 0.201 157 R C -0.240 176.022 176.300 -0.064 0.000 1.024 157 R CA 0.171 56.239 56.100 -0.053 0.000 1.053 157 R CB 0.347 30.621 30.300 -0.042 0.000 0.987 157 R HN 0.598 nan 8.270 nan 0.000 0.493 158 E N 1.116 121.275 120.200 -0.068 0.000 2.191 158 E HA 0.158 4.480 4.350 -0.047 0.000 0.263 158 E C -1.122 175.421 176.600 -0.095 0.000 0.881 158 E CA -0.378 55.976 56.400 -0.077 0.000 0.757 158 E CB 1.719 31.381 29.700 -0.063 0.000 1.147 158 E HN -0.067 nan 8.360 nan 0.000 0.414 159 S N 3.439 119.066 115.700 -0.122 0.000 2.558 159 S HA 0.023 4.465 4.470 -0.047 0.000 0.291 159 S C 0.667 175.195 174.600 -0.120 0.000 1.306 159 S CA 0.181 58.293 58.200 -0.146 0.000 1.056 159 S CB 0.404 63.485 63.200 -0.199 0.000 0.836 159 S HN 0.648 nan 8.310 nan 0.000 0.504 160 R N 1.829 122.263 120.500 -0.110 0.000 2.334 160 R HA 0.112 4.424 4.340 -0.047 0.000 0.216 160 R C 0.902 177.146 176.300 -0.094 0.000 0.905 160 R CA -0.117 55.931 56.100 -0.087 0.000 1.064 160 R CB 0.033 30.294 30.300 -0.065 0.000 1.046 160 R HN 0.676 nan 8.270 nan 0.000 0.508 161 R N 0.887 121.322 120.500 -0.108 0.000 2.707 161 R HA 0.167 4.479 4.340 -0.047 0.000 0.270 161 R C 0.358 176.557 176.300 -0.169 0.000 1.083 161 R CA -0.280 55.761 56.100 -0.098 0.000 1.182 161 R CB 0.735 31.001 30.300 -0.057 0.000 1.084 161 R HN -0.055 nan 8.270 nan 0.000 0.528 162 R N 0.008 120.350 120.500 -0.263 0.000 2.128 162 R HA 0.154 4.466 4.340 -0.047 0.000 0.211 162 R C 0.082 176.026 176.300 -0.592 0.000 1.067 162 R CA 0.762 56.519 56.100 -0.571 0.000 1.010 162 R CB 0.063 29.777 30.300 -0.977 0.000 0.922 162 R HN 0.391 nan 8.270 nan 0.000 0.457 163 F N -0.789 119.224 119.950 0.106 0.000 2.697 163 F HA 0.265 4.767 4.527 -0.042 0.000 0.386 163 F C 1.580 177.365 175.800 -0.025 0.000 1.154 163 F CA -1.037 57.070 58.000 0.179 0.000 1.108 163 F CB 0.006 39.128 39.000 0.204 0.000 1.429 163 F HN -0.321 nan 8.300 nan 0.000 0.509 164 L N -0.021 121.322 121.223 0.200 0.000 1.989 164 L HA -0.201 4.111 4.340 -0.047 0.000 0.211 164 L C 1.239 178.193 176.870 0.139 0.000 1.071 164 L CA 2.101 56.978 54.840 0.062 0.000 0.749 164 L CB -0.265 41.884 42.059 0.150 0.000 0.890 164 L HN 0.637 nan 8.230 nan 0.000 0.431 165 D N -1.656 118.881 120.400 0.229 0.000 2.398 165 D HA 0.261 4.873 4.640 -0.047 0.000 0.210 165 D C 0.430 176.928 176.300 0.330 0.000 1.094 165 D CA 0.648 54.832 54.000 0.308 0.000 0.839 165 D CB 0.688 41.630 40.800 0.236 0.000 0.963 165 D HN 0.360 nan 8.370 nan 0.000 0.506 166 G N -0.464 108.495 108.800 0.264 0.000 2.373 166 G HA2 -0.101 3.831 3.960 -0.047 0.000 0.250 166 G HA3 -0.101 3.831 3.960 -0.047 0.000 0.250 166 G C -0.804 174.238 174.900 0.238 0.000 1.304 166 G CA -0.372 44.888 45.100 0.266 0.000 0.948 166 G HN -0.032 nan 8.290 nan 0.000 0.474 167 D N 0.609 121.130 120.400 0.202 0.000 2.328 167 D HA 0.200 4.812 4.640 -0.047 0.000 0.221 167 D C 0.927 177.442 176.300 0.358 0.000 1.072 167 D CA 0.425 54.545 54.000 0.200 0.000 0.850 167 D CB 0.446 41.306 40.800 0.100 0.000 0.922 167 D HN 0.213 nan 8.370 nan 0.000 0.516 168 R N 0.413 121.101 120.500 0.313 0.000 2.637 168 R HA 0.435 4.747 4.340 -0.047 0.000 0.291 168 R C -0.250 176.094 176.300 0.073 0.000 0.963 168 R CA -0.785 55.431 56.100 0.194 0.000 0.901 168 R CB 2.002 32.350 30.300 0.081 0.000 1.160 168 R HN -0.058 nan 8.270 nan 0.000 0.457 169 L N 2.688 123.786 121.223 -0.208 0.000 2.525 169 L HA 0.067 4.379 4.340 -0.047 0.000 0.278 169 L C 0.884 177.682 176.870 -0.120 0.000 1.218 169 L CA 0.607 55.244 54.840 -0.339 0.000 0.878 169 L CB 0.354 42.159 42.059 -0.423 0.000 1.127 169 L HN 0.780 nan 8.230 nan 0.000 0.492 170 T N -0.961 113.548 114.554 -0.074 0.000 2.883 170 T HA 0.430 4.752 4.350 -0.047 0.000 0.284 170 T C 1.145 175.827 174.700 -0.029 0.000 1.041 170 T CA -0.995 61.089 62.100 -0.028 0.000 1.007 170 T CB 0.989 69.866 68.868 0.015 0.000 1.220 170 T HN 0.394 nan 8.240 nan 0.000 0.552 171 L N 0.393 121.605 121.223 -0.018 0.000 2.079 171 L HA -0.088 4.224 4.340 -0.047 0.000 0.210 171 L C 3.193 180.066 176.870 0.004 0.000 1.081 171 L CA 1.793 56.625 54.840 -0.014 0.000 0.752 171 L CB -1.047 41.005 42.059 -0.013 0.000 0.896 171 L HN 0.942 nan 8.230 nan 0.000 0.433 172 A N 0.016 122.851 122.820 0.024 0.000 1.883 172 A HA -0.243 4.049 4.320 -0.047 0.000 0.217 172 A C 1.960 179.581 177.584 0.061 0.000 1.186 172 A CA 2.021 54.087 52.037 0.048 0.000 0.624 172 A CB -0.532 18.512 19.000 0.073 0.000 0.822 172 A HN 0.418 nan 8.150 nan 0.000 0.444 173 D N -0.428 120.008 120.400 0.059 0.000 2.144 173 D HA -0.127 4.485 4.640 -0.047 0.000 0.199 173 D C 2.007 178.301 176.300 -0.009 0.000 0.984 173 D CA 1.459 55.495 54.000 0.059 0.000 0.834 173 D CB -0.439 40.341 40.800 -0.033 0.000 0.955 173 D HN 0.460 nan 8.370 nan 0.000 0.465 174 C N 0.426 119.712 119.300 -0.023 0.000 2.422 174 C HA -0.079 4.352 4.460 -0.047 0.000 0.279 174 C C 3.063 178.055 174.990 0.002 0.000 1.305 174 C CA 0.809 59.816 59.018 -0.018 0.000 1.757 174 C CB -0.760 26.964 27.740 -0.026 0.000 1.962 174 C HN 0.336 nan 8.230 nan 0.000 0.499 175 S N -0.158 115.546 115.700 0.007 0.000 2.377 175 S HA -0.037 4.405 4.470 -0.047 0.000 0.223 175 S C 1.684 176.283 174.600 -0.002 0.000 1.030 175 S CA 0.989 59.190 58.200 0.002 0.000 0.970 175 S CB -0.196 63.010 63.200 0.011 0.000 0.830 175 S HN 0.486 nan 8.310 nan 0.000 0.473 176 L N 1.323 122.565 121.223 0.032 0.000 2.127 176 L HA 0.351 4.663 4.340 -0.047 0.000 0.203 176 L C 2.067 178.961 176.870 0.040 0.000 1.080 176 L CA 1.285 56.157 54.840 0.054 0.000 0.768 176 L CB -0.601 41.534 42.059 0.127 0.000 0.924 176 L HN 0.321 nan 8.230 nan 0.000 0.444 177 L N 0.047 121.266 121.223 -0.007 0.000 2.013 177 L HA -0.186 4.126 4.340 -0.047 0.000 0.212 177 L C -0.259 176.659 176.870 0.081 0.000 1.073 177 L CA 1.619 56.369 54.840 -0.150 0.000 0.753 177 L CB -1.847 39.897 42.059 -0.526 0.000 0.890 177 L HN 0.261 nan 8.230 nan 0.000 0.432 178 P HA -0.176 nan 4.420 nan 0.000 0.216 178 P C 1.297 178.655 177.300 0.096 0.000 1.150 178 P CA 1.429 64.652 63.100 0.205 0.000 0.837 178 P CB 0.039 31.787 31.700 0.080 0.000 0.786 179 K N -0.961 119.401 120.400 -0.064 0.000 2.025 179 K HA -0.098 4.194 4.320 -0.047 0.000 0.207 179 K C 1.964 178.593 176.600 0.049 0.000 1.049 179 K CA 0.959 57.114 56.287 -0.220 0.000 0.933 179 K CB -0.895 31.357 32.500 -0.414 0.000 0.714 179 K HN 0.026 nan 8.250 nan 0.000 0.438 180 L N 0.778 122.045 121.223 0.074 0.000 2.141 180 L HA -0.163 4.149 4.340 -0.047 0.000 0.209 180 L C 2.238 179.157 176.870 0.081 0.000 1.094 180 L CA 1.819 56.706 54.840 0.079 0.000 0.763 180 L CB -0.568 41.544 42.059 0.089 0.000 0.908 180 L HN 0.244 nan 8.230 nan 0.000 0.437 181 H N -0.591 118.507 119.070 0.046 0.000 2.353 181 H HA -0.127 4.377 4.556 -0.086 0.000 0.300 181 H C 2.093 177.458 175.328 0.061 0.000 1.090 181 H CA 2.312 58.419 56.048 0.099 0.000 1.327 181 H CB -0.158 29.765 29.762 0.269 0.000 1.383 181 H HN 0.407 nan 8.280 nan 0.000 0.508 182 I N -0.640 119.914 120.570 -0.025 0.000 2.179 182 I HA -0.272 3.870 4.170 -0.047 0.000 0.242 182 I C 2.369 178.284 176.117 -0.336 0.000 1.088 182 I CA 1.153 62.404 61.300 -0.082 0.000 1.357 182 I CB -0.385 37.759 38.000 0.241 0.000 1.051 182 I HN 0.149 nan 8.210 nan 0.000 0.409 183 V N 1.022 120.643 119.914 -0.488 0.000 2.231 183 V HA -0.380 3.712 4.120 -0.047 0.000 0.248 183 V C 2.279 178.155 176.094 -0.364 0.000 1.054 183 V CA 2.544 64.317 62.300 -0.877 0.000 1.015 183 V CB -0.699 30.824 31.823 -0.500 0.000 0.638 183 V HN 0.476 nan 8.190 nan 0.000 0.444 184 D N -0.430 119.867 120.400 -0.172 0.000 2.104 184 D HA -0.164 4.447 4.640 -0.047 0.000 0.194 184 D C 2.209 178.473 176.300 -0.059 0.000 0.994 184 D CA 2.024 55.987 54.000 -0.062 0.000 0.830 184 D CB -0.214 40.583 40.800 -0.004 0.000 0.959 184 D HN 0.441 nan 8.370 nan 0.000 0.452 185 T N -0.661 113.807 114.554 -0.145 0.000 2.674 185 T HA -0.119 4.203 4.350 -0.047 0.000 0.265 185 T C 2.097 176.803 174.700 0.011 0.000 1.039 185 T CA 1.443 63.475 62.100 -0.113 0.000 1.150 185 T CB -0.449 68.265 68.868 -0.257 0.000 0.864 185 T HN -0.014 nan 8.240 nan 0.000 0.427 186 V N 0.783 120.697 119.914 -0.000 0.000 2.358 186 V HA -0.172 3.920 4.120 -0.047 0.000 0.246 186 V C 2.850 179.131 176.094 0.311 0.000 1.047 186 V CA 1.314 63.726 62.300 0.187 0.000 1.035 186 V CB -0.788 31.005 31.823 -0.050 0.000 0.658 186 V HN 0.601 nan 8.190 nan 0.000 0.452 187 C N 0.254 119.687 119.300 0.221 0.000 2.446 187 C HA -0.045 4.387 4.460 -0.047 0.000 0.277 187 C C 3.121 178.234 174.990 0.206 0.000 1.275 187 C CA 0.666 59.859 59.018 0.292 0.000 1.727 187 C CB -1.314 26.609 27.740 0.304 0.000 2.010 187 C HN 0.628 nan 8.230 nan 0.000 0.486 188 A N -0.043 122.859 122.820 0.136 0.000 1.873 188 A HA -0.291 4.001 4.320 -0.047 0.000 0.218 188 A C 1.907 179.533 177.584 0.069 0.000 1.193 188 A CA 2.457 54.547 52.037 0.088 0.000 0.629 188 A CB -1.097 17.943 19.000 0.067 0.000 0.826 188 A HN 0.780 nan 8.150 nan 0.000 0.447 189 H N -2.579 116.485 119.070 -0.009 0.000 2.363 189 H HA 0.030 4.558 4.556 -0.046 0.000 0.301 189 H C 1.575 176.784 175.328 -0.199 0.000 1.074 189 H CA 1.901 57.862 56.048 -0.145 0.000 1.354 189 H CB -0.093 29.511 29.762 -0.265 0.000 1.397 189 H HN 0.450 nan 8.280 nan 0.000 0.516 190 F N -0.483 119.533 119.950 0.110 0.000 2.317 190 F HA 0.146 4.641 4.527 -0.052 0.000 0.293 190 F C 1.700 177.503 175.800 0.006 0.000 1.085 190 F CA 0.563 58.601 58.000 0.062 0.000 1.390 190 F CB 0.405 39.451 39.000 0.077 0.000 1.077 190 F HN 0.023 nan 8.300 nan 0.000 0.517 191 R N 0.013 120.639 120.500 0.209 0.000 2.508 191 R HA 0.171 4.483 4.340 -0.047 0.000 0.300 191 R C -0.149 176.183 176.300 0.053 0.000 0.970 191 R CA -0.045 56.129 56.100 0.124 0.000 1.102 191 R CB -0.200 30.212 30.300 0.187 0.000 1.246 191 R HN 0.129 nan 8.270 nan 0.000 0.539 192 Q N 0.035 119.851 119.800 0.027 0.000 2.434 192 Q HA -0.194 4.118 4.340 -0.047 0.000 0.299 192 Q C -0.453 175.558 176.000 0.018 0.000 1.286 192 Q CA 1.123 56.925 55.803 -0.002 0.000 0.872 192 Q CB -1.784 26.938 28.738 -0.027 0.000 1.193 192 Q HN 0.435 nan 8.270 nan 0.000 0.466 193 A N 0.222 123.077 122.820 0.059 0.000 3.165 193 A HA 0.525 4.817 4.320 -0.047 0.000 0.331 193 A C -2.250 175.401 177.584 0.112 0.000 1.034 193 A CA -1.178 50.901 52.037 0.071 0.000 0.906 193 A CB 0.453 19.482 19.000 0.048 0.000 1.054 193 A HN 0.142 nan 8.150 nan 0.000 0.484 194 P HA 0.134 nan 4.420 nan 0.000 0.272 194 P C 0.191 177.540 177.300 0.081 0.000 1.230 194 P CA -0.133 63.011 63.100 0.073 0.000 0.788 194 P CB 0.652 32.382 31.700 0.050 0.000 0.949 195 I N 1.738 122.347 120.570 0.065 0.000 2.919 195 I HA -0.059 4.083 4.170 -0.047 0.000 0.299 195 I C -1.782 174.363 176.117 0.047 0.000 1.221 195 I CA -0.901 60.430 61.300 0.053 0.000 1.424 195 I CB -1.187 36.838 38.000 0.042 0.000 1.358 195 I HN 0.191 nan 8.210 nan 0.000 0.551 196 P HA 0.024 nan 4.420 nan 0.000 0.265 196 P C 0.572 177.886 177.300 0.022 0.000 1.193 196 P CA 0.005 63.126 63.100 0.035 0.000 0.765 196 P CB 0.726 32.440 31.700 0.024 0.000 0.823 197 A N 3.500 126.333 122.820 0.020 0.000 2.070 197 A HA -0.211 4.081 4.320 -0.047 0.000 0.220 197 A C 1.766 179.354 177.584 0.007 0.000 1.159 197 A CA 1.535 53.580 52.037 0.014 0.000 0.656 197 A CB -0.836 18.171 19.000 0.012 0.000 0.800 197 A HN 0.540 nan 8.150 nan 0.000 0.453 198 E N 0.155 120.358 120.200 0.005 0.000 2.153 198 E HA -0.065 4.257 4.350 -0.047 0.000 0.194 198 E C 0.450 177.047 176.600 -0.006 0.000 0.988 198 E CA 0.535 56.934 56.400 -0.002 0.000 0.811 198 E CB -0.352 29.346 29.700 -0.004 0.000 0.746 198 E HN 0.622 nan 8.360 nan 0.000 0.466 199 L N 1.884 123.105 121.223 -0.003 0.000 2.376 199 L HA 0.175 4.486 4.340 -0.047 0.000 0.250 199 L C 1.105 177.975 176.870 0.001 0.000 1.335 199 L CA -0.166 54.672 54.840 -0.004 0.000 1.214 199 L CB -0.040 42.019 42.059 -0.001 0.000 1.395 199 L HN -0.015 nan 8.230 nan 0.000 0.424 200 R N 1.492 121.988 120.500 -0.007 0.000 2.096 200 R HA -0.121 4.191 4.340 -0.047 0.000 0.235 200 R C 2.317 178.612 176.300 -0.008 0.000 1.127 200 R CA 1.570 57.665 56.100 -0.008 0.000 0.968 200 R CB -0.368 29.921 30.300 -0.018 0.000 0.861 200 R HN 0.701 nan 8.270 nan 0.000 0.440 201 G N -0.276 108.513 108.800 -0.017 0.000 2.402 201 G HA2 -0.184 3.748 3.960 -0.047 0.000 0.216 201 G HA3 -0.184 3.748 3.960 -0.047 0.000 0.216 201 G C 1.437 176.350 174.900 0.022 0.000 1.162 201 G CA 0.719 45.803 45.100 -0.026 0.000 0.777 201 G HN 0.148 nan 8.290 nan 0.000 0.539 202 V N 0.948 120.884 119.914 0.037 0.000 2.287 202 V HA -0.173 3.919 4.120 -0.047 0.000 0.248 202 V C 3.002 179.165 176.094 0.116 0.000 1.053 202 V CA 1.795 64.157 62.300 0.104 0.000 1.027 202 V CB -0.430 31.437 31.823 0.073 0.000 0.646 202 V HN 0.252 nan 8.190 nan 0.000 0.447 203 R N -0.131 120.405 120.500 0.059 0.000 2.081 203 R HA -0.160 4.152 4.340 -0.047 0.000 0.235 203 R C 2.430 178.752 176.300 0.035 0.000 1.131 203 R CA 1.746 57.871 56.100 0.042 0.000 0.960 203 R CB -0.655 29.659 30.300 0.023 0.000 0.856 203 R HN 0.492 nan 8.270 nan 0.000 0.436 204 R N -0.109 120.410 120.500 0.031 0.000 2.096 204 R HA -0.189 4.123 4.340 -0.047 0.000 0.235 204 R C 2.189 178.504 176.300 0.025 0.000 1.127 204 R CA 1.344 57.448 56.100 0.006 0.000 0.968 204 R CB -0.400 29.889 30.300 -0.019 0.000 0.861 204 R HN 0.165 nan 8.270 nan 0.000 0.440 205 Y N 1.424 121.677 120.300 -0.079 0.000 2.097 205 Y HA -0.207 4.312 4.550 -0.051 0.000 0.282 205 Y C 1.898 177.770 175.900 -0.045 0.000 1.152 205 Y CA 1.735 59.795 58.100 -0.067 0.000 1.136 205 Y CB -0.504 37.938 38.460 -0.029 0.000 0.975 205 Y HN 0.028 nan 8.280 nan 0.000 0.498 206 L N -0.205 120.933 121.223 -0.142 0.000 2.042 206 L HA -0.260 4.052 4.340 -0.047 0.000 0.210 206 L C 2.128 178.914 176.870 -0.139 0.000 1.076 206 L CA 1.732 56.441 54.840 -0.219 0.000 0.749 206 L CB -0.673 41.346 42.059 -0.066 0.000 0.893 206 L HN 0.199 nan 8.230 nan 0.000 0.432 207 D N -0.480 119.883 120.400 -0.061 0.000 2.097 207 D HA -0.140 4.472 4.640 -0.047 0.000 0.195 207 D C 2.388 178.663 176.300 -0.042 0.000 0.989 207 D CA 1.345 55.325 54.000 -0.034 0.000 0.827 207 D CB -0.220 40.569 40.800 -0.018 0.000 0.966 207 D HN 0.110 nan 8.370 nan 0.000 0.456 208 S N 0.479 116.137 115.700 -0.070 0.000 2.383 208 S HA -0.175 4.267 4.470 -0.047 0.000 0.229 208 S C 2.074 176.717 174.600 0.071 0.000 1.030 208 S CA 1.170 59.324 58.200 -0.077 0.000 1.002 208 S CB -0.278 62.743 63.200 -0.297 0.000 0.829 208 S HN 0.391 nan 8.310 nan 0.000 0.467 209 A N 0.960 123.788 122.820 0.012 0.000 1.930 209 A HA -0.034 4.258 4.320 -0.047 0.000 0.217 209 A C 2.056 179.658 177.584 0.029 0.000 1.175 209 A CA 1.583 53.569 52.037 -0.086 0.000 0.627 209 A CB -0.530 18.031 19.000 -0.732 0.000 0.815 209 A HN 0.428 nan 8.150 nan 0.000 0.443 210 M N -0.389 119.236 119.600 0.041 0.000 2.296 210 M HA -0.075 4.377 4.480 -0.047 0.000 0.265 210 M C 1.526 177.847 176.300 0.035 0.000 1.064 210 M CA 1.264 56.624 55.300 0.100 0.000 1.109 210 M CB -0.391 32.240 32.600 0.051 0.000 1.396 210 M HN 0.342 nan 8.290 nan 0.000 0.430 211 Q N 0.319 120.145 119.800 0.043 0.000 2.444 211 Q HA 0.079 4.391 4.340 -0.047 0.000 0.206 211 Q C -0.281 175.759 176.000 0.066 0.000 0.948 211 Q CA 0.421 56.248 55.803 0.039 0.000 0.946 211 Q CB 0.022 28.782 28.738 0.037 0.000 1.027 211 Q HN 0.408 nan 8.270 nan 0.000 0.513 212 E N 0.905 121.162 120.200 0.095 0.000 2.115 212 E HA 0.130 4.452 4.350 -0.047 0.000 0.282 212 E C 0.570 177.199 176.600 0.048 0.000 0.987 212 E CA -0.234 56.222 56.400 0.094 0.000 0.797 212 E CB 1.198 30.954 29.700 0.094 0.000 1.086 212 E HN 0.039 nan 8.360 nan 0.000 0.397 213 K N 1.956 122.398 120.400 0.070 0.000 2.089 213 K HA -0.243 4.049 4.320 -0.047 0.000 0.210 213 K C 1.225 177.873 176.600 0.081 0.000 1.048 213 K CA 1.679 58.046 56.287 0.135 0.000 0.926 213 K CB 0.138 32.775 32.500 0.229 0.000 0.714 213 K HN 0.302 nan 8.250 nan 0.000 0.448 214 E N -0.114 120.100 120.200 0.023 0.000 2.204 214 E HA -0.146 4.176 4.350 -0.047 0.000 0.194 214 E C 1.574 178.100 176.600 -0.124 0.000 0.989 214 E CA 0.891 57.255 56.400 -0.060 0.000 0.824 214 E CB -0.126 29.539 29.700 -0.059 0.000 0.756 214 E HN 0.286 nan 8.360 nan 0.000 0.477 215 F N 1.167 120.987 119.950 -0.216 0.000 2.262 215 F HA 0.082 4.525 4.527 -0.141 0.000 0.292 215 F C 2.049 177.675 175.800 -0.290 0.000 1.081 215 F CA 1.049 58.894 58.000 -0.258 0.000 1.355 215 F CB 0.056 38.906 39.000 -0.249 0.000 1.069 215 F HN -0.201 nan 8.300 nan 0.000 0.506 216 K N -0.667 119.544 120.400 -0.315 0.000 2.063 216 K HA -0.237 4.055 4.320 -0.047 0.000 0.208 216 K C 1.448 177.678 176.600 -0.616 0.000 1.048 216 K CA 2.025 57.997 56.287 -0.526 0.000 0.928 216 K CB -0.542 31.622 32.500 -0.560 0.000 0.713 216 K HN 0.351 nan 8.250 nan 0.000 0.442 217 Y N 0.356 120.488 120.300 -0.280 0.000 2.466 217 Y HA 0.046 4.569 4.550 -0.046 0.000 0.272 217 Y C 1.769 177.430 175.900 -0.398 0.000 1.169 217 Y CA 0.872 58.822 58.100 -0.250 0.000 1.285 217 Y CB 0.429 38.804 38.460 -0.143 0.000 1.078 217 Y HN 0.287 nan 8.280 nan 0.000 0.523 218 T N -5.153 109.110 114.554 -0.485 0.000 3.054 218 T HA 0.120 4.442 4.350 -0.047 0.000 0.255 218 T C 0.548 174.999 174.700 -0.415 0.000 1.035 218 T CA -0.133 61.589 62.100 -0.630 0.000 0.941 218 T CB -0.935 67.397 68.868 -0.893 0.000 1.026 218 T HN 0.047 nan 8.240 nan 0.000 0.533 219 C N 4.936 123.928 119.300 -0.514 0.000 2.632 219 C HA 0.422 4.854 4.460 -0.047 0.000 0.415 219 C C -1.483 173.385 174.990 -0.203 0.000 1.332 219 C CA -1.431 57.325 59.018 -0.437 0.000 1.874 219 C CB 0.187 27.568 27.740 -0.597 0.000 2.596 219 C HN 0.494 nan 8.230 nan 0.000 0.590 220 P HA 0.148 nan 4.420 nan 0.000 0.274 220 P C -0.561 176.743 177.300 0.007 0.000 1.231 220 P CA -0.071 62.994 63.100 -0.058 0.000 0.790 220 P CB 0.323 32.059 31.700 0.059 0.000 0.951 221 H N -0.212 118.889 119.070 0.052 0.000 3.016 221 H HA -0.035 4.495 4.556 -0.044 0.000 0.345 221 H C 1.743 177.110 175.328 0.065 0.000 1.066 221 H CA 0.124 56.202 56.048 0.049 0.000 1.390 221 H CB 0.389 30.173 29.762 0.036 0.000 1.344 221 H HN 0.391 nan 8.280 nan 0.000 0.605 222 S N 2.369 118.185 115.700 0.194 0.000 2.383 222 S HA -0.244 4.198 4.470 -0.047 0.000 0.229 222 S C 2.317 176.949 174.600 0.053 0.000 1.030 222 S CA 1.187 59.449 58.200 0.103 0.000 1.002 222 S CB -0.300 62.933 63.200 0.055 0.000 0.829 222 S HN 0.761 nan 8.310 nan 0.000 0.467 223 A N 1.446 124.299 122.820 0.054 0.000 1.948 223 A HA -0.151 4.141 4.320 -0.047 0.000 0.220 223 A C 2.066 179.680 177.584 0.050 0.000 1.177 223 A CA 1.664 53.712 52.037 0.018 0.000 0.636 223 A CB -0.557 18.455 19.000 0.021 0.000 0.815 223 A HN 0.508 nan 8.150 nan 0.000 0.449 224 E N -0.065 120.195 120.200 0.100 0.000 2.051 224 E HA -0.151 4.171 4.350 -0.047 0.000 0.192 224 E C 2.017 178.664 176.600 0.078 0.000 0.991 224 E CA 1.233 57.696 56.400 0.105 0.000 0.799 224 E CB -0.453 29.331 29.700 0.139 0.000 0.748 224 E HN 0.750 nan 8.360 nan 0.000 0.449 225 I N 1.092 121.718 120.570 0.094 0.000 2.179 225 I HA -0.276 3.865 4.170 -0.047 0.000 0.242 225 I C 2.519 178.693 176.117 0.095 0.000 1.088 225 I CA 0.890 62.218 61.300 0.047 0.000 1.357 225 I CB -0.337 37.735 38.000 0.121 0.000 1.051 225 I HN 0.035 nan 8.210 nan 0.000 0.409 226 L N 0.569 121.848 121.223 0.092 0.000 2.042 226 L HA -0.230 4.082 4.340 -0.047 0.000 0.210 226 L C 2.874 179.880 176.870 0.227 0.000 1.076 226 L CA 1.461 56.399 54.840 0.164 0.000 0.749 226 L CB -0.877 41.111 42.059 -0.118 0.000 0.893 226 L HN 0.266 nan 8.230 nan 0.000 0.432 227 A N 0.108 122.989 122.820 0.102 0.000 1.972 227 A HA -0.146 4.146 4.320 -0.047 0.000 0.219 227 A C 2.526 180.136 177.584 0.042 0.000 1.169 227 A CA 1.610 53.696 52.037 0.081 0.000 0.635 227 A CB -0.623 18.405 19.000 0.047 0.000 0.810 227 A HN 0.414 nan 8.150 nan 0.000 0.446 228 A N -1.933 120.868 122.820 -0.033 0.000 2.019 228 A HA -0.049 4.243 4.320 -0.047 0.000 0.219 228 A C 1.738 179.149 177.584 -0.289 0.000 1.164 228 A CA 1.451 53.363 52.037 -0.209 0.000 0.644 228 A CB -0.574 18.082 19.000 -0.572 0.000 0.805 228 A HN 0.621 nan 8.150 nan 0.000 0.449 229 Y N -1.773 118.479 120.300 -0.080 0.000 2.467 229 Y HA 0.457 4.968 4.550 -0.065 0.000 0.250 229 Y C 0.705 176.470 175.900 -0.224 0.000 1.155 229 Y CA 0.159 58.146 58.100 -0.189 0.000 1.249 229 Y CB 0.464 38.754 38.460 -0.284 0.000 1.146 229 Y HN 0.280 nan 8.280 nan 0.000 0.524 230 R N 0.000 120.573 120.500 0.122 0.000 2.786 230 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 230 R CA 0.000 56.177 56.100 0.129 0.000 0.921 230 R CB 0.000 30.326 30.300 0.043 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535