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 1z1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSAGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.552 174.600 -0.080 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 2 G N 2.116 110.871 108.800 -0.075 0.000 2.714 2 G HA2 0.753 4.715 3.960 0.004 0.000 0.292 2 G HA3 0.753 4.715 3.960 0.004 0.000 0.292 2 G C -1.270 173.589 174.900 -0.068 0.000 1.308 2 G CA -0.746 44.342 45.100 -0.020 0.000 0.964 2 G HN 0.424 nan 8.290 nan 0.000 0.484 3 F N -0.186 119.825 119.950 0.103 0.000 2.384 3 F HA 0.751 5.280 4.527 0.004 0.000 0.338 3 F C 0.774 176.651 175.800 0.128 0.000 1.103 3 F CA -0.235 57.878 58.000 0.188 0.000 1.157 3 F CB 1.823 41.008 39.000 0.308 0.000 1.167 3 F HN 0.164 nan 8.300 nan 0.000 0.529 4 R N 1.177 121.874 120.500 0.329 0.000 2.740 4 R HA 0.326 4.668 4.340 0.004 0.000 0.273 4 R C -1.352 175.063 176.300 0.192 0.000 0.998 4 R CA -1.179 55.019 56.100 0.163 0.000 0.900 4 R CB 1.677 32.037 30.300 0.100 0.000 1.223 4 R HN 0.519 nan 8.270 nan 0.000 0.466 5 K N 3.550 123.965 120.400 0.025 0.000 2.231 5 K HA 0.330 4.652 4.320 0.004 0.000 0.275 5 K C -0.429 176.223 176.600 0.087 0.000 1.105 5 K CA 0.020 56.332 56.287 0.042 0.000 0.931 5 K CB 0.359 32.783 32.500 -0.126 0.000 1.296 5 K HN 0.489 nan 8.250 nan 0.000 0.446 6 M N 1.842 121.522 119.600 0.132 0.000 2.369 6 M HA 0.537 5.020 4.480 0.004 0.000 0.291 6 M C -0.228 176.085 176.300 0.022 0.000 1.178 6 M CA -0.774 54.556 55.300 0.051 0.000 0.996 6 M CB 1.778 34.384 32.600 0.010 0.000 1.472 6 M HN 0.571 nan 8.290 nan 0.000 0.496 7 A N 0.289 123.102 122.820 -0.011 0.000 2.498 7 A HA 0.777 5.100 4.320 0.004 0.000 0.298 7 A C -1.275 176.303 177.584 -0.011 0.000 1.075 7 A CA -0.739 51.301 52.037 0.007 0.000 0.714 7 A CB 0.764 19.770 19.000 0.010 0.000 1.299 7 A HN 0.663 nan 8.150 nan 0.000 0.407 8 F N 0.866 120.749 119.950 -0.111 0.000 2.490 8 F HA 0.325 4.856 4.527 0.007 0.000 0.336 8 F C -1.698 174.163 175.800 0.101 0.000 1.178 8 F CA -0.780 57.214 58.000 -0.009 0.000 1.301 8 F CB 0.367 39.364 39.000 -0.005 0.000 1.175 8 F HN 0.270 nan 8.300 nan 0.000 0.593 9 P HA 0.002 nan 4.420 nan 0.000 0.265 9 P C 0.208 177.696 177.300 0.312 0.000 1.222 9 P CA 0.193 63.424 63.100 0.217 0.000 0.767 9 P CB 0.743 32.524 31.700 0.136 0.000 0.801 10 S N 2.079 117.960 115.700 0.302 0.000 2.595 10 S HA -0.064 4.408 4.470 0.004 0.000 0.235 10 S C 2.070 176.733 174.600 0.104 0.000 0.974 10 S CA 0.685 59.066 58.200 0.302 0.000 0.942 10 S CB -1.110 62.248 63.200 0.264 0.000 0.766 10 S HN 0.481 nan 8.310 nan 0.000 0.536 11 G N 2.491 111.349 108.800 0.097 0.000 2.631 11 G HA2 -0.301 3.662 3.960 0.004 0.000 0.219 11 G HA3 -0.301 3.662 3.960 0.004 0.000 0.219 11 G C 1.472 176.373 174.900 0.002 0.000 1.214 11 G CA 1.178 46.307 45.100 0.048 0.000 0.785 11 G HN 0.590 nan 8.290 nan 0.000 0.596 12 K N -0.298 120.088 120.400 -0.024 0.000 2.063 12 K HA -0.029 4.294 4.320 0.004 0.000 0.208 12 K C 2.639 179.171 176.600 -0.114 0.000 1.048 12 K CA 1.198 57.444 56.287 -0.068 0.000 0.928 12 K CB -0.348 32.102 32.500 -0.082 0.000 0.713 12 K HN 0.230 nan 8.250 nan 0.000 0.442 13 V N 1.885 121.659 119.914 -0.234 0.000 2.392 13 V HA -0.254 3.868 4.120 0.004 0.000 0.249 13 V C 1.875 177.927 176.094 -0.070 0.000 1.059 13 V CA 1.806 63.973 62.300 -0.223 0.000 1.051 13 V CB -0.523 30.974 31.823 -0.544 0.000 0.658 13 V HN 0.348 nan 8.190 nan 0.000 0.455 14 E N 0.663 120.841 120.200 -0.037 0.000 2.160 14 E HA -0.159 4.194 4.350 0.004 0.000 0.195 14 E C 2.174 178.787 176.600 0.022 0.000 0.991 14 E CA 1.166 57.574 56.400 0.012 0.000 0.810 14 E CB -0.429 29.290 29.700 0.032 0.000 0.742 14 E HN 0.655 nan 8.360 nan 0.000 0.466 15 G N -0.206 108.594 108.800 0.000 0.000 2.882 15 G HA2 -0.143 3.819 3.960 0.004 0.000 0.206 15 G HA3 -0.143 3.819 3.960 0.004 0.000 0.206 15 G C 0.959 175.847 174.900 -0.020 0.000 1.155 15 G CA 0.270 45.367 45.100 -0.006 0.000 0.800 15 G HN 0.272 nan 8.290 nan 0.000 0.524 16 C N -0.089 119.216 119.300 0.008 0.000 3.491 16 C HA 0.439 4.902 4.460 0.004 0.000 0.298 16 C C 0.462 175.508 174.990 0.092 0.000 1.424 16 C CA -0.861 58.169 59.018 0.021 0.000 1.772 16 C CB -0.504 27.220 27.740 -0.026 0.000 2.447 16 C HN 0.250 nan 8.230 nan 0.000 0.670 17 M N 2.500 122.149 119.600 0.081 0.000 2.211 17 M HA 0.541 5.023 4.480 0.004 0.000 0.356 17 M C -0.054 176.311 176.300 0.108 0.000 1.216 17 M CA 0.254 55.596 55.300 0.069 0.000 1.134 17 M CB 0.584 33.210 32.600 0.043 0.000 1.564 17 M HN 0.236 nan 8.290 nan 0.000 0.463 18 V N 0.972 120.925 119.914 0.066 0.000 3.202 18 V HA 0.623 4.746 4.120 0.004 0.000 0.306 18 V C -1.187 174.902 176.094 -0.008 0.000 1.283 18 V CA -1.042 61.276 62.300 0.031 0.000 1.065 18 V CB 2.206 34.020 31.823 -0.016 0.000 1.079 18 V HN 0.857 nan 8.190 nan 0.000 0.448 19 Q N 0.701 120.487 119.800 -0.024 0.000 2.325 19 Q HA 0.710 5.052 4.340 0.004 0.000 0.262 19 Q C -1.697 174.280 176.000 -0.038 0.000 0.968 19 Q CA -0.630 55.161 55.803 -0.019 0.000 0.877 19 Q CB 1.979 30.718 28.738 0.002 0.000 1.253 19 Q HN 0.819 nan 8.270 nan 0.000 0.448 20 V N 3.804 123.694 119.914 -0.040 0.000 2.313 20 V HA 0.356 4.478 4.120 0.004 0.000 0.278 20 V C 0.016 176.110 176.094 -0.000 0.000 1.017 20 V CA -0.686 61.591 62.300 -0.039 0.000 0.823 20 V CB 1.032 32.802 31.823 -0.088 0.000 1.010 20 V HN 0.870 nan 8.190 nan 0.000 0.443 21 T N 1.487 116.059 114.554 0.030 0.000 2.779 21 T HA 0.594 4.947 4.350 0.004 0.000 0.280 21 T C -0.616 174.132 174.700 0.080 0.000 0.987 21 T CA -0.584 61.543 62.100 0.044 0.000 0.966 21 T CB 1.257 70.143 68.868 0.029 0.000 0.933 21 T HN 0.664 nan 8.240 nan 0.000 0.442 22 C N 3.958 123.310 119.300 0.087 0.000 2.441 22 C HA 0.851 5.314 4.460 0.004 0.000 0.318 22 C C 1.560 176.578 174.990 0.046 0.000 1.222 22 C CA 1.136 60.212 59.018 0.097 0.000 1.474 22 C CB 0.111 27.973 27.740 0.203 0.000 2.125 22 C HN 1.558 nan 8.230 nan 0.000 0.479 23 G N 4.770 113.573 108.800 0.004 0.000 2.672 23 G HA2 -0.303 3.660 3.960 0.004 0.000 0.324 23 G HA3 -0.303 3.660 3.960 0.004 0.000 0.324 23 G C 0.749 175.657 174.900 0.012 0.000 1.286 23 G CA 1.300 46.400 45.100 -0.001 0.000 1.004 23 G HN 1.818 nan 8.290 nan 0.000 0.548 24 T N -2.022 112.544 114.554 0.021 0.000 3.223 24 T HA 0.546 4.898 4.350 0.004 0.000 0.259 24 T C 0.347 175.071 174.700 0.041 0.000 1.015 24 T CA 0.968 63.083 62.100 0.025 0.000 0.908 24 T CB 0.107 68.987 68.868 0.020 0.000 1.054 24 T HN 0.806 nan 8.240 nan 0.000 0.567 25 T N 1.753 116.337 114.554 0.051 0.000 2.792 25 T HA 0.589 4.942 4.350 0.004 0.000 0.280 25 T C -0.642 174.094 174.700 0.059 0.000 0.990 25 T CA -0.518 61.622 62.100 0.067 0.000 0.960 25 T CB 1.849 70.771 68.868 0.091 0.000 0.939 25 T HN 0.122 nan 8.240 nan 0.000 0.439 26 T N 4.067 118.657 114.554 0.060 0.000 2.879 26 T HA 0.656 5.008 4.350 0.004 0.000 0.290 26 T C -0.769 173.962 174.700 0.051 0.000 0.993 26 T CA -0.620 61.509 62.100 0.048 0.000 0.975 26 T CB 0.766 69.664 68.868 0.050 0.000 0.981 26 T HN 0.516 nan 8.240 nan 0.000 0.439 27 L N 2.223 123.453 121.223 0.011 0.000 2.363 27 L HA 0.764 5.107 4.340 0.004 0.000 0.239 27 L C -0.495 176.349 176.870 -0.044 0.000 1.172 27 L CA -1.175 53.658 54.840 -0.013 0.000 1.126 27 L CB 0.322 42.334 42.059 -0.079 0.000 1.616 27 L HN 0.387 nan 8.230 nan 0.000 0.457 28 N N -1.573 117.075 118.700 -0.087 0.000 2.483 28 N HA 0.813 5.556 4.740 0.004 0.000 0.285 28 N C -0.882 174.555 175.510 -0.122 0.000 1.210 28 N CA -0.430 52.567 53.050 -0.088 0.000 0.931 28 N CB 1.808 40.245 38.487 -0.083 0.000 1.220 28 N HN 1.018 nan 8.380 nan 0.000 0.542 29 G N 0.029 108.774 108.800 -0.093 0.000 2.753 29 G HA2 0.454 4.417 3.960 0.004 0.000 0.297 29 G HA3 0.454 4.417 3.960 0.004 0.000 0.297 29 G C -1.891 172.982 174.900 -0.046 0.000 1.430 29 G CA -0.478 44.566 45.100 -0.092 0.000 1.040 29 G HN 0.365 nan 8.290 nan 0.000 0.530 30 L N 2.224 123.412 121.223 -0.058 0.000 2.281 30 L HA 0.629 4.971 4.340 0.004 0.000 0.285 30 L C -0.748 176.203 176.870 0.134 0.000 1.074 30 L CA -1.034 53.761 54.840 -0.074 0.000 0.817 30 L CB 0.611 42.459 42.059 -0.351 0.000 1.168 30 L HN 0.580 nan 8.230 nan 0.000 0.434 31 W N 8.167 129.423 121.300 -0.074 0.000 2.317 31 W HA 0.518 5.178 4.660 -0.000 0.000 0.327 31 W C -1.746 174.754 176.519 -0.031 0.000 1.036 31 W CA -1.281 56.047 57.345 -0.029 0.000 1.419 31 W CB 0.327 29.769 29.460 -0.030 0.000 1.253 31 W HN 0.328 nan 8.180 nan 0.000 0.392 32 L N 8.132 129.438 121.223 0.139 0.000 2.349 32 L HA 0.274 4.616 4.340 0.004 0.000 0.278 32 L C 0.306 177.193 176.870 0.028 0.000 0.996 32 L CA -0.758 54.031 54.840 -0.086 0.000 0.825 32 L CB 1.515 43.431 42.059 -0.237 0.000 1.243 32 L HN 0.405 nan 8.230 nan 0.000 0.412 33 D N 1.554 121.901 120.400 -0.089 0.000 3.307 33 D HA -0.273 4.370 4.640 0.004 0.000 0.197 33 D C 0.399 176.788 176.300 0.148 0.000 1.363 33 D CA 1.677 55.686 54.000 0.015 0.000 1.100 33 D CB -0.123 40.739 40.800 0.104 0.000 0.616 33 D HN 0.912 nan 8.370 nan 0.000 0.719 34 D N 0.585 121.086 120.400 0.168 0.000 2.352 34 D HA 0.021 4.663 4.640 0.004 0.000 0.236 34 D C -0.194 176.205 176.300 0.166 0.000 1.148 34 D CA 0.365 54.494 54.000 0.214 0.000 0.844 34 D CB -0.227 40.648 40.800 0.125 0.000 0.933 34 D HN 0.138 nan 8.370 nan 0.000 0.507 35 T N -0.279 114.385 114.554 0.183 0.000 2.887 35 T HA 0.469 4.822 4.350 0.004 0.000 0.288 35 T C -0.515 174.237 174.700 0.086 0.000 1.021 35 T CA -0.627 61.487 62.100 0.023 0.000 1.000 35 T CB 2.700 71.509 68.868 -0.097 0.000 1.034 35 T HN -0.128 nan 8.240 nan 0.000 0.467 36 V N 3.104 122.933 119.914 -0.141 0.000 2.482 36 V HA 0.381 4.504 4.120 0.004 0.000 0.295 36 V C -1.422 174.539 176.094 -0.223 0.000 1.026 36 V CA -0.971 61.288 62.300 -0.068 0.000 0.856 36 V CB 0.848 32.594 31.823 -0.129 0.000 1.001 36 V HN 0.852 nan 8.190 nan 0.000 0.424 37 Y N 3.893 124.124 120.300 -0.115 0.000 2.320 37 Y HA 0.656 5.204 4.550 -0.003 0.000 0.334 37 Y C 0.576 176.339 175.900 -0.228 0.000 1.055 37 Y CA -0.625 57.367 58.100 -0.180 0.000 1.143 37 Y CB 1.573 39.907 38.460 -0.210 0.000 1.193 37 Y HN 0.807 nan 8.280 nan 0.000 0.477 38 C N 2.108 121.332 119.300 -0.127 0.000 3.086 38 C HA 0.642 5.104 4.460 0.004 0.000 0.311 38 C C -3.111 171.703 174.990 -0.294 0.000 1.260 38 C CA -2.950 55.935 59.018 -0.221 0.000 1.426 38 C CB 1.890 29.489 27.740 -0.235 0.000 1.826 38 C HN 0.517 nan 8.230 nan 0.000 0.474 39 P HA 0.211 nan 4.420 nan 0.000 0.267 39 P C 0.855 177.875 177.300 -0.466 0.000 1.209 39 P CA 0.162 62.898 63.100 -0.607 0.000 0.763 39 P CB 0.472 31.465 31.700 -1.179 0.000 0.816 40 R N 4.683 125.014 120.500 -0.281 0.000 2.200 40 R HA -0.210 4.132 4.340 0.004 0.000 0.234 40 R C 1.581 177.866 176.300 -0.026 0.000 1.127 40 R CA 1.554 57.543 56.100 -0.185 0.000 0.989 40 R CB -1.032 29.126 30.300 -0.237 0.000 0.869 40 R HN 0.625 nan 8.270 nan 0.000 0.459 41 H N 0.220 119.304 119.070 0.024 0.000 2.562 41 H HA 0.042 4.600 4.556 0.003 0.000 0.272 41 H C 1.583 176.982 175.328 0.119 0.000 1.019 41 H CA 0.622 56.805 56.048 0.224 0.000 1.160 41 H CB 0.129 30.019 29.762 0.213 0.000 1.334 41 H HN 0.181 nan 8.280 nan 0.000 0.611 42 V N 2.446 122.315 119.914 -0.075 0.000 2.427 42 V HA -0.180 3.942 4.120 0.004 0.000 0.248 42 V C 2.116 178.287 176.094 0.129 0.000 1.051 42 V CA 1.513 63.805 62.300 -0.013 0.000 1.048 42 V CB -0.553 31.210 31.823 -0.100 0.000 0.666 42 V HN 0.619 nan 8.190 nan 0.000 0.456 43 I N -1.515 119.162 120.570 0.179 0.000 3.688 43 I HA 0.247 4.419 4.170 0.004 0.000 0.307 43 I C 0.276 176.491 176.117 0.163 0.000 1.287 43 I CA -0.285 61.140 61.300 0.209 0.000 1.192 43 I CB -1.051 37.118 38.000 0.282 0.000 1.043 43 I HN 0.156 nan 8.210 nan 0.000 0.442 44 C N 0.438 119.838 119.300 0.167 0.000 2.913 44 C HA 0.804 5.267 4.460 0.004 0.000 0.322 44 C C 0.613 175.654 174.990 0.084 0.000 1.292 44 C CA -0.125 58.959 59.018 0.110 0.000 1.649 44 C CB 2.151 29.971 27.740 0.133 0.000 2.139 44 C HN 0.663 nan 8.230 nan 0.000 0.475 45 T N -1.545 113.033 114.554 0.040 0.000 2.916 45 T HA 0.600 4.953 4.350 0.004 0.000 0.292 45 T C 0.820 175.527 174.700 0.013 0.000 1.055 45 T CA 0.159 62.277 62.100 0.029 0.000 1.009 45 T CB 1.508 70.384 68.868 0.014 0.000 1.118 45 T HN 0.996 nan 8.240 nan 0.000 0.497 46 A N 0.916 123.743 122.820 0.011 0.000 1.985 46 A HA -0.203 4.119 4.320 0.004 0.000 0.223 46 A C 2.192 179.770 177.584 -0.010 0.000 1.189 46 A CA 2.044 54.081 52.037 -0.001 0.000 0.658 46 A CB -0.945 18.057 19.000 0.003 0.000 0.820 46 A HN 0.909 nan 8.150 nan 0.000 0.464 47 E N -0.291 119.902 120.200 -0.011 0.000 2.016 47 E HA -0.156 4.196 4.350 0.004 0.000 0.190 47 E C 1.669 178.250 176.600 -0.032 0.000 0.985 47 E CA 1.149 57.538 56.400 -0.019 0.000 0.802 47 E CB -0.463 29.227 29.700 -0.017 0.000 0.762 47 E HN 0.594 nan 8.360 nan 0.000 0.448 48 D N 0.752 121.129 120.400 -0.038 0.000 2.157 48 D HA -0.213 4.429 4.640 0.004 0.000 0.191 48 D C 1.813 178.059 176.300 -0.089 0.000 1.004 48 D CA 1.165 55.122 54.000 -0.071 0.000 0.854 48 D CB -0.204 40.550 40.800 -0.078 0.000 0.936 48 D HN 0.141 nan 8.370 nan 0.000 0.446 49 M N -0.095 119.470 119.600 -0.058 0.000 2.331 49 M HA -0.147 4.336 4.480 0.004 0.000 0.260 49 M C 2.214 178.489 176.300 -0.042 0.000 1.072 49 M CA 0.675 55.948 55.300 -0.046 0.000 1.065 49 M CB -1.006 31.576 32.600 -0.030 0.000 1.392 49 M HN 0.045 nan 8.290 nan 0.000 0.427 50 L N -0.456 120.743 121.223 -0.040 0.000 2.201 50 L HA -0.082 4.260 4.340 0.004 0.000 0.212 50 L C 1.169 178.017 176.870 -0.036 0.000 1.105 50 L CA 1.306 56.127 54.840 -0.031 0.000 0.775 50 L CB -0.426 41.617 42.059 -0.026 0.000 0.913 50 L HN 0.501 nan 8.230 nan 0.000 0.440 51 N N -0.612 118.055 118.700 -0.055 0.000 2.725 51 N HA 0.108 4.850 4.740 0.004 0.000 0.225 51 N C -2.671 172.776 175.510 -0.104 0.000 1.465 51 N CA -0.776 52.239 53.050 -0.058 0.000 0.830 51 N CB 0.782 39.243 38.487 -0.042 0.000 1.460 51 N HN -0.135 nan 8.380 nan 0.000 0.538 52 P HA 0.067 nan 4.420 nan 0.000 0.268 52 P C -0.977 176.133 177.300 -0.316 0.000 1.205 52 P CA 0.057 62.933 63.100 -0.374 0.000 0.771 52 P CB 0.818 32.095 31.700 -0.705 0.000 0.858 53 N N 1.882 120.404 118.700 -0.297 0.000 2.696 53 N HA 0.067 4.809 4.740 0.004 0.000 0.308 53 N C 0.891 176.364 175.510 -0.063 0.000 1.915 53 N CA -0.457 52.527 53.050 -0.111 0.000 0.906 53 N CB -0.060 38.393 38.487 -0.057 0.000 1.284 53 N HN 0.233 nan 8.380 nan 0.000 0.488 54 Y N 0.621 120.949 120.300 0.046 0.000 2.144 54 Y HA -0.351 4.203 4.550 0.007 0.000 0.277 54 Y C 2.369 178.303 175.900 0.057 0.000 1.229 54 Y CA 2.072 60.206 58.100 0.058 0.000 1.144 54 Y CB -0.054 38.444 38.460 0.064 0.000 0.953 54 Y HN 0.452 nan 8.280 nan 0.000 0.515 55 E N 0.300 120.617 120.200 0.195 0.000 2.023 55 E HA -0.260 4.093 4.350 0.004 0.000 0.196 55 E C 1.588 178.246 176.600 0.096 0.000 1.003 55 E CA 1.778 58.254 56.400 0.127 0.000 0.809 55 E CB -0.095 29.659 29.700 0.090 0.000 0.755 55 E HN 0.461 nan 8.360 nan 0.000 0.449 56 D N 0.346 120.785 120.400 0.064 0.000 2.144 56 D HA -0.113 4.530 4.640 0.004 0.000 0.200 56 D C 2.180 178.506 176.300 0.043 0.000 0.978 56 D CA 0.661 54.686 54.000 0.042 0.000 0.833 56 D CB -0.230 40.581 40.800 0.018 0.000 0.961 56 D HN 0.239 nan 8.370 nan 0.000 0.470 57 L N 0.178 121.425 121.223 0.039 0.000 1.961 57 L HA -0.171 4.171 4.340 0.004 0.000 0.210 57 L C 2.432 179.352 176.870 0.083 0.000 1.072 57 L CA 0.662 55.525 54.840 0.037 0.000 0.749 57 L CB -0.613 41.452 42.059 0.010 0.000 0.889 57 L HN 0.071 nan 8.230 nan 0.000 0.432 58 L N 0.152 121.461 121.223 0.144 0.000 2.137 58 L HA -0.253 4.089 4.340 0.004 0.000 0.213 58 L C 2.300 179.274 176.870 0.174 0.000 1.085 58 L CA 1.690 56.648 54.840 0.196 0.000 0.760 58 L CB -0.455 41.746 42.059 0.237 0.000 0.893 58 L HN 0.144 nan 8.230 nan 0.000 0.434 59 I N -0.851 119.798 120.570 0.132 0.000 2.226 59 I HA -0.269 3.903 4.170 0.004 0.000 0.245 59 I C 1.631 177.792 176.117 0.073 0.000 1.100 59 I CA 0.877 62.247 61.300 0.117 0.000 1.374 59 I CB -0.212 37.833 38.000 0.075 0.000 1.057 59 I HN 0.149 nan 8.210 nan 0.000 0.413 60 R N 1.535 122.056 120.500 0.035 0.000 2.526 60 R HA 0.115 4.458 4.340 0.004 0.000 0.223 60 R C -0.622 175.642 176.300 -0.061 0.000 1.250 60 R CA 0.440 56.536 56.100 -0.007 0.000 1.227 60 R CB -0.322 29.972 30.300 -0.010 0.000 1.109 60 R HN 0.193 nan 8.270 nan 0.000 0.499 61 K N -0.759 119.585 120.400 -0.094 0.000 2.581 61 K HA 0.311 4.633 4.320 0.004 0.000 0.249 61 K C -0.790 175.508 176.600 -0.503 0.000 0.966 61 K CA -0.366 55.742 56.287 -0.297 0.000 0.811 61 K CB 2.455 34.752 32.500 -0.340 0.000 1.223 61 K HN -0.062 nan 8.250 nan 0.000 0.438 62 S N 0.550 115.961 115.700 -0.481 0.000 2.719 62 S HA 0.225 4.697 4.470 0.004 0.000 0.285 62 S C 1.291 175.589 174.600 -0.503 0.000 1.137 62 S CA -0.711 57.230 58.200 -0.431 0.000 1.012 62 S CB 0.646 63.687 63.200 -0.264 0.000 1.134 62 S HN 0.597 nan 8.310 nan 0.000 0.544 63 N N 0.855 119.434 118.700 -0.201 0.000 2.061 63 N HA -0.191 4.551 4.740 0.004 0.000 0.193 63 N C 0.399 175.878 175.510 -0.052 0.000 1.030 63 N CA 1.422 54.461 53.050 -0.018 0.000 0.856 63 N CB -0.291 38.187 38.487 -0.015 0.000 1.023 63 N HN 0.633 nan 8.380 nan 0.000 0.424 64 H N -1.194 117.822 119.070 -0.090 0.000 2.655 64 H HA 0.429 4.989 4.556 0.006 0.000 0.309 64 H C 0.181 175.377 175.328 -0.220 0.000 1.180 64 H CA -0.686 55.298 56.048 -0.106 0.000 1.087 64 H CB -0.010 29.712 29.762 -0.067 0.000 1.494 64 H HN -0.087 nan 8.280 nan 0.000 0.515 65 S N -0.262 115.260 115.700 -0.297 0.000 2.511 65 S HA 0.202 4.675 4.470 0.004 0.000 0.214 65 S C -0.447 173.774 174.600 -0.630 0.000 0.997 65 S CA -0.350 57.529 58.200 -0.535 0.000 0.908 65 S CB 0.073 62.743 63.200 -0.883 0.000 0.803 65 S HN 0.284 nan 8.310 nan 0.000 0.504 66 F N 1.888 121.813 119.950 -0.042 0.000 2.403 66 F HA 0.521 5.052 4.527 0.006 0.000 0.355 66 F C -0.499 175.273 175.800 -0.046 0.000 1.119 66 F CA -1.494 56.474 58.000 -0.054 0.000 1.007 66 F CB 0.903 39.858 39.000 -0.076 0.000 1.194 66 F HN -0.081 nan 8.300 nan 0.000 0.443 67 L N 5.394 126.677 121.223 0.101 0.000 2.268 67 L HA 0.590 4.932 4.340 0.004 0.000 0.289 67 L C -0.849 176.031 176.870 0.015 0.000 1.064 67 L CA -0.265 54.598 54.840 0.037 0.000 0.824 67 L CB 0.383 42.447 42.059 0.007 0.000 1.202 67 L HN 0.376 nan 8.230 nan 0.000 0.433 68 V N 5.833 125.735 119.914 -0.019 0.000 2.483 68 V HA 0.539 4.661 4.120 0.004 0.000 0.295 68 V C -0.359 175.670 176.094 -0.109 0.000 1.035 68 V CA -0.528 61.724 62.300 -0.079 0.000 0.896 68 V CB 1.721 33.460 31.823 -0.141 0.000 0.986 68 V HN 0.829 nan 8.190 nan 0.000 0.447 69 Q N 3.618 123.356 119.800 -0.104 0.000 2.274 69 Q HA 0.769 5.111 4.340 0.004 0.000 0.268 69 Q C -0.900 175.045 176.000 -0.091 0.000 1.015 69 Q CA -0.802 54.944 55.803 -0.096 0.000 0.775 69 Q CB 2.147 30.858 28.738 -0.045 0.000 1.256 69 Q HN 0.719 nan 8.270 nan 0.000 0.442 70 A N 2.655 125.404 122.820 -0.119 0.000 2.666 70 A HA 0.651 4.974 4.320 0.004 0.000 0.312 70 A C 1.077 178.678 177.584 0.028 0.000 1.471 70 A CA 0.623 52.639 52.037 -0.036 0.000 1.134 70 A CB -0.746 18.227 19.000 -0.046 0.000 1.129 70 A HN 1.391 nan 8.150 nan 0.000 0.539 71 G N 2.698 111.520 108.800 0.037 0.000 2.588 71 G HA2 -0.349 3.614 3.960 0.004 0.000 0.273 71 G HA3 -0.349 3.614 3.960 0.004 0.000 0.273 71 G C 0.775 175.689 174.900 0.023 0.000 1.211 71 G CA 0.620 45.745 45.100 0.042 0.000 0.958 71 G HN 0.683 nan 8.290 nan 0.000 0.543 72 N N -0.412 118.301 118.700 0.022 0.000 2.368 72 N HA 0.309 5.052 4.740 0.004 0.000 0.178 72 N C 0.400 175.912 175.510 0.003 0.000 1.076 72 N CA 0.512 53.570 53.050 0.013 0.000 0.889 72 N CB 1.631 40.129 38.487 0.018 0.000 1.040 72 N HN 0.444 nan 8.380 nan 0.000 0.463 73 V N 2.943 122.858 119.914 0.001 0.000 2.432 73 V HA 0.115 4.237 4.120 0.004 0.000 0.275 73 V C -0.304 175.765 176.094 -0.041 0.000 1.043 73 V CA -0.570 61.723 62.300 -0.011 0.000 0.925 73 V CB 1.026 32.851 31.823 0.003 0.000 0.985 73 V HN 0.195 nan 8.190 nan 0.000 0.466 74 Q N 6.404 126.176 119.800 -0.047 0.000 2.299 74 Q HA 0.582 4.924 4.340 0.004 0.000 0.246 74 Q C -1.105 174.835 176.000 -0.100 0.000 0.935 74 Q CA -0.575 55.184 55.803 -0.074 0.000 0.887 74 Q CB 1.499 30.207 28.738 -0.050 0.000 1.223 74 Q HN 0.714 nan 8.270 nan 0.000 0.439 75 L N 1.729 122.856 121.223 -0.160 0.000 2.379 75 L HA 0.493 4.836 4.340 0.004 0.000 0.269 75 L C 0.090 176.893 176.870 -0.112 0.000 1.084 75 L CA -1.089 53.635 54.840 -0.192 0.000 0.802 75 L CB 1.169 42.999 42.059 -0.382 0.000 1.175 75 L HN 0.689 nan 8.230 nan 0.000 0.448 76 R N 1.342 121.794 120.500 -0.080 0.000 2.221 76 R HA 0.348 4.690 4.340 0.004 0.000 0.327 76 R C -1.302 174.983 176.300 -0.025 0.000 1.033 76 R CA -0.422 55.661 56.100 -0.028 0.000 0.887 76 R CB 0.863 31.160 30.300 -0.006 0.000 1.057 76 R HN 0.346 nan 8.270 nan 0.000 0.455 77 V N 8.092 128.011 119.914 0.008 0.000 2.405 77 V HA 0.147 4.270 4.120 0.004 0.000 0.264 77 V C 1.060 177.174 176.094 0.032 0.000 1.048 77 V CA -0.213 62.104 62.300 0.028 0.000 0.966 77 V CB 0.340 32.226 31.823 0.105 0.000 1.015 77 V HN 0.830 nan 8.190 nan 0.000 0.477 78 I N 2.169 122.750 120.570 0.019 0.000 3.626 78 I HA 0.789 4.962 4.170 0.004 0.000 0.345 78 I C 0.526 176.654 176.117 0.020 0.000 1.502 78 I CA -0.188 61.122 61.300 0.016 0.000 1.135 78 I CB 0.070 38.076 38.000 0.009 0.000 1.456 78 I HN 0.699 nan 8.210 nan 0.000 0.460 79 G N 2.188 111.024 108.800 0.060 0.000 2.653 79 G HA2 0.050 4.013 3.960 0.004 0.000 0.656 79 G HA3 0.050 4.013 3.960 0.004 0.000 0.656 79 G C -1.038 173.919 174.900 0.096 0.000 1.419 79 G CA -0.622 44.513 45.100 0.058 0.000 0.862 79 G HN 0.736 nan 8.290 nan 0.000 0.639 80 H N -0.743 118.338 119.070 0.019 0.000 2.710 80 H HA 0.919 5.480 4.556 0.008 0.000 0.361 80 H C 0.066 175.382 175.328 -0.021 0.000 1.175 80 H CA -0.623 55.425 56.048 0.000 0.000 1.206 80 H CB 2.045 31.907 29.762 0.167 0.000 1.750 80 H HN 1.590 nan 8.280 nan 0.000 0.553 81 S N 0.930 116.607 115.700 -0.039 0.000 2.614 81 S HA 0.364 4.836 4.470 0.004 0.000 0.280 81 S C -0.910 173.661 174.600 -0.047 0.000 1.111 81 S CA -1.061 57.090 58.200 -0.081 0.000 0.847 81 S CB 1.543 64.680 63.200 -0.106 0.000 1.079 81 S HN 0.799 nan 8.310 nan 0.000 0.452 82 M N 1.842 121.428 119.600 -0.024 0.000 2.472 82 M HA 0.591 5.073 4.480 0.004 0.000 0.331 82 M C -1.015 175.269 176.300 -0.027 0.000 1.170 82 M CA -0.200 55.087 55.300 -0.023 0.000 1.009 82 M CB 1.803 34.411 32.600 0.014 0.000 1.672 82 M HN 0.886 nan 8.290 nan 0.000 0.453 83 Q N 4.736 124.514 119.800 -0.036 0.000 3.021 83 Q HA 0.294 4.636 4.340 0.004 0.000 0.234 83 Q C -0.840 175.139 176.000 -0.034 0.000 0.930 83 Q CA -0.432 55.357 55.803 -0.022 0.000 0.714 83 Q CB 0.466 29.201 28.738 -0.005 0.000 1.325 83 Q HN 1.087 nan 8.270 nan 0.000 0.473 84 N N 0.677 119.359 118.700 -0.031 0.000 1.404 84 N HA -0.250 4.492 4.740 0.004 0.000 0.158 84 N C 0.049 175.519 175.510 -0.067 0.000 0.802 84 N CA 1.708 54.736 53.050 -0.036 0.000 1.056 84 N CB -1.371 37.093 38.487 -0.037 0.000 1.314 84 N HN 0.635 nan 8.380 nan 0.000 0.482 85 C N 1.959 121.225 119.300 -0.057 0.000 2.791 85 C HA 0.436 4.898 4.460 0.004 0.000 0.270 85 C C 1.479 176.446 174.990 -0.039 0.000 1.257 85 C CA -0.394 58.597 59.018 -0.045 0.000 1.699 85 C CB -1.407 26.380 27.740 0.079 0.000 1.904 85 C HN 0.185 nan 8.230 nan 0.000 0.603 86 L N -0.205 120.969 121.223 -0.081 0.000 2.687 86 L HA 0.631 4.974 4.340 0.004 0.000 0.252 86 L C -0.361 176.435 176.870 -0.124 0.000 1.115 86 L CA -0.670 54.111 54.840 -0.098 0.000 0.893 86 L CB 0.688 42.707 42.059 -0.066 0.000 1.670 86 L HN -0.005 nan 8.230 nan 0.000 0.531 87 L N 0.883 122.017 121.223 -0.147 0.000 2.611 87 L HA 0.338 4.681 4.340 0.004 0.000 0.263 87 L C -0.937 175.786 176.870 -0.246 0.000 0.969 87 L CA -0.371 54.353 54.840 -0.193 0.000 0.894 87 L CB 1.576 43.475 42.059 -0.266 0.000 1.229 87 L HN 0.527 nan 8.230 nan 0.000 0.416 88 R N 5.352 125.711 120.500 -0.234 0.000 2.205 88 R HA 0.483 4.825 4.340 0.004 0.000 0.342 88 R C -1.045 175.093 176.300 -0.270 0.000 1.058 88 R CA -0.445 55.452 56.100 -0.339 0.000 0.904 88 R CB 0.669 30.792 30.300 -0.296 0.000 1.089 88 R HN 0.471 nan 8.270 nan 0.000 0.471 89 L N 3.525 124.567 121.223 -0.301 0.000 2.295 89 L HA 0.404 4.746 4.340 0.004 0.000 0.285 89 L C 0.459 177.236 176.870 -0.156 0.000 1.035 89 L CA -0.583 54.133 54.840 -0.208 0.000 0.806 89 L CB 1.316 43.224 42.059 -0.252 0.000 1.214 89 L HN 0.311 nan 8.230 nan 0.000 0.426 90 K N 2.027 122.378 120.400 -0.082 0.000 2.090 90 K HA 0.745 5.068 4.320 0.004 0.000 0.249 90 K C -0.751 175.829 176.600 -0.033 0.000 0.995 90 K CA -0.645 55.613 56.287 -0.048 0.000 0.914 90 K CB 2.148 34.632 32.500 -0.027 0.000 1.057 90 K HN 0.445 nan 8.250 nan 0.000 0.462 91 V N -1.796 118.117 119.914 -0.002 0.000 3.147 91 V HA 0.174 4.296 4.120 0.004 0.000 0.306 91 V C 0.087 176.202 176.094 0.034 0.000 1.209 91 V CA -0.906 61.388 62.300 -0.010 0.000 1.023 91 V CB 1.768 33.550 31.823 -0.069 0.000 1.059 91 V HN 0.865 nan 8.190 nan 0.000 0.435 92 D N 0.949 121.361 120.400 0.021 0.000 2.264 92 D HA -0.023 4.620 4.640 0.004 0.000 0.208 92 D C 0.777 177.123 176.300 0.077 0.000 0.966 92 D CA 1.569 55.593 54.000 0.039 0.000 0.864 92 D CB -0.326 40.487 40.800 0.023 0.000 0.933 92 D HN 1.016 nan 8.370 nan 0.000 0.499 93 T N -1.238 113.391 114.554 0.125 0.000 3.008 93 T HA 0.456 4.808 4.350 0.004 0.000 0.328 93 T C -0.138 174.795 174.700 0.389 0.000 1.020 93 T CA -0.812 61.413 62.100 0.209 0.000 1.043 93 T CB 0.941 69.935 68.868 0.211 0.000 1.010 93 T HN 0.150 nan 8.240 nan 0.000 0.466 94 S N 3.306 119.166 115.700 0.265 0.000 2.558 94 S HA 0.036 4.508 4.470 0.004 0.000 0.287 94 S C 0.486 175.143 174.600 0.096 0.000 1.321 94 S CA -0.673 57.669 58.200 0.238 0.000 1.048 94 S CB 0.125 63.382 63.200 0.093 0.000 0.844 94 S HN 0.747 nan 8.310 nan 0.000 0.512 95 N N 3.491 121.941 118.700 -0.416 0.000 2.429 95 N HA 0.078 4.821 4.740 0.004 0.000 0.271 95 N C -1.111 174.061 175.510 -0.564 0.000 1.272 95 N CA -1.764 50.518 53.050 -1.280 0.000 0.921 95 N CB 0.749 38.100 38.487 -1.894 0.000 1.128 95 N HN 0.503 nan 8.380 nan 0.000 0.481 96 P HA -0.035 nan 4.420 nan 0.000 0.230 96 P C 0.122 177.316 177.300 -0.177 0.000 1.158 96 P CA 0.946 63.941 63.100 -0.176 0.000 0.769 96 P CB 0.433 32.088 31.700 -0.075 0.000 0.807 97 K N -0.745 119.491 120.400 -0.273 0.000 2.399 97 K HA 0.156 4.479 4.320 0.004 0.000 0.204 97 K C 0.134 176.625 176.600 -0.181 0.000 1.023 97 K CA 0.046 56.222 56.287 -0.185 0.000 1.127 97 K CB 0.071 32.478 32.500 -0.154 0.000 0.856 97 K HN -0.034 nan 8.250 nan 0.000 0.514 98 T N 4.142 118.562 114.554 -0.222 0.000 2.817 98 T HA 0.096 4.448 4.350 0.004 0.000 0.295 98 T C -2.000 172.687 174.700 -0.023 0.000 0.958 98 T CA -0.788 61.232 62.100 -0.132 0.000 1.157 98 T CB 0.560 69.361 68.868 -0.111 0.000 0.898 98 T HN 0.147 nan 8.240 nan 0.000 0.536 99 P HA 0.401 nan 4.420 nan 0.000 0.288 99 P C -0.640 176.725 177.300 0.108 0.000 1.297 99 P CA -1.005 62.120 63.100 0.042 0.000 0.864 99 P CB 1.041 32.744 31.700 0.006 0.000 1.237 100 K N 1.198 121.617 120.400 0.032 0.000 2.430 100 K HA 0.041 4.363 4.320 0.004 0.000 0.280 100 K C -0.014 176.598 176.600 0.019 0.000 1.063 100 K CA 0.767 57.042 56.287 -0.021 0.000 1.071 100 K CB -0.784 31.696 32.500 -0.034 0.000 0.899 100 K HN 0.534 nan 8.250 nan 0.000 0.473 101 Y N 0.591 120.835 120.300 -0.094 0.000 3.048 101 Y HA 0.673 5.223 4.550 -0.000 0.000 0.305 101 Y C -0.847 174.980 175.900 -0.122 0.000 1.538 101 Y CA -1.283 56.744 58.100 -0.121 0.000 1.082 101 Y CB 1.119 39.568 38.460 -0.019 0.000 1.388 101 Y HN 0.438 nan 8.280 nan 0.000 0.557 102 K N -0.128 120.403 120.400 0.219 0.000 2.880 102 K HA 0.301 4.623 4.320 0.004 0.000 0.302 102 K C -2.513 174.267 176.600 0.299 0.000 1.135 102 K CA -0.670 55.638 56.287 0.034 0.000 0.917 102 K CB 0.170 32.643 32.500 -0.045 0.000 1.387 102 K HN 0.446 nan 8.250 nan 0.000 0.380 103 F N 2.014 122.075 119.950 0.184 0.000 2.405 103 F HA 0.516 5.040 4.527 -0.005 0.000 0.355 103 F C 0.604 176.450 175.800 0.077 0.000 1.121 103 F CA -0.918 57.160 58.000 0.130 0.000 1.112 103 F CB 1.698 40.745 39.000 0.078 0.000 1.126 103 F HN 0.485 nan 8.300 nan 0.000 0.481 104 V N 2.016 122.086 119.914 0.261 0.000 3.155 104 V HA 0.711 4.833 4.120 0.004 0.000 0.313 104 V C -0.849 175.339 176.094 0.157 0.000 1.162 104 V CA -1.229 61.169 62.300 0.163 0.000 1.048 104 V CB 2.353 34.244 31.823 0.113 0.000 1.092 104 V HN 0.745 nan 8.190 nan 0.000 0.447 105 R N 2.187 122.783 120.500 0.159 0.000 2.363 105 R HA 0.546 4.889 4.340 0.004 0.000 0.297 105 R C -0.508 175.938 176.300 0.244 0.000 1.208 105 R CA -0.707 55.542 56.100 0.247 0.000 1.121 105 R CB 0.577 30.985 30.300 0.179 0.000 1.124 105 R HN 0.891 nan 8.270 nan 0.000 0.561 106 I N 0.194 120.885 120.570 0.201 0.000 2.948 106 I HA 0.125 4.297 4.170 0.004 0.000 0.290 106 I C 0.088 176.257 176.117 0.087 0.000 1.226 106 I CA 0.007 61.361 61.300 0.090 0.000 1.413 106 I CB 0.379 38.402 38.000 0.039 0.000 1.352 106 I HN 0.441 nan 8.210 nan 0.000 0.597 107 Q N 4.159 123.990 119.800 0.052 0.000 2.240 107 Q HA 0.614 4.956 4.340 0.004 0.000 0.260 107 Q C -2.453 173.526 176.000 -0.036 0.000 1.018 107 Q CA -1.664 54.160 55.803 0.034 0.000 0.898 107 Q CB 1.138 29.910 28.738 0.057 0.000 1.301 107 Q HN 0.498 nan 8.270 nan 0.000 0.469 108 P HA 0.124 nan 4.420 nan 0.000 0.268 108 P C 0.120 177.374 177.300 -0.077 0.000 1.205 108 P CA 1.215 64.241 63.100 -0.124 0.000 0.771 108 P CB 0.697 32.295 31.700 -0.170 0.000 0.858 109 G N 1.570 110.311 108.800 -0.098 0.000 2.490 109 G HA2 -0.235 3.727 3.960 0.004 0.000 0.214 109 G HA3 -0.235 3.727 3.960 0.004 0.000 0.214 109 G C 0.202 175.052 174.900 -0.083 0.000 1.151 109 G CA -0.387 44.660 45.100 -0.088 0.000 0.684 109 G HN 0.562 nan 8.290 nan 0.000 0.518 110 Q N 1.813 121.576 119.800 -0.061 0.000 2.428 110 Q HA 0.470 4.813 4.340 0.004 0.000 0.276 110 Q C 0.965 176.900 176.000 -0.107 0.000 1.059 110 Q CA 1.009 56.780 55.803 -0.053 0.000 0.923 110 Q CB 0.677 29.412 28.738 -0.006 0.000 1.283 110 Q HN 0.691 nan 8.270 nan 0.000 0.447 111 T N -1.361 113.122 114.554 -0.119 0.000 2.919 111 T HA 0.825 5.177 4.350 0.004 0.000 0.282 111 T C -0.722 173.905 174.700 -0.121 0.000 1.020 111 T CA -0.764 61.190 62.100 -0.244 0.000 0.994 111 T CB 1.011 69.776 68.868 -0.172 0.000 1.180 111 T HN 0.550 nan 8.240 nan 0.000 0.566 112 F N -2.855 117.005 119.950 -0.149 0.000 2.793 112 F HA 0.649 5.181 4.527 0.008 0.000 0.316 112 F C -1.247 174.396 175.800 -0.263 0.000 1.147 112 F CA -1.353 56.512 58.000 -0.225 0.000 0.930 112 F CB 0.572 39.439 39.000 -0.221 0.000 1.277 112 F HN 0.583 nan 8.300 nan 0.000 0.443 113 S N 1.200 116.808 115.700 -0.154 0.000 2.499 113 S HA 0.713 5.186 4.470 0.004 0.000 0.279 113 S C -0.704 173.739 174.600 -0.263 0.000 1.219 113 S CA -0.647 57.329 58.200 -0.373 0.000 1.062 113 S CB 1.434 64.154 63.200 -0.799 0.000 0.978 113 S HN 0.566 nan 8.310 nan 0.000 0.489 114 V N 4.382 124.165 119.914 -0.219 0.000 2.417 114 V HA 0.383 4.505 4.120 0.004 0.000 0.291 114 V C -0.539 175.449 176.094 -0.177 0.000 1.024 114 V CA -0.728 61.490 62.300 -0.137 0.000 0.861 114 V CB 1.434 33.024 31.823 -0.388 0.000 0.985 114 V HN 0.691 nan 8.190 nan 0.000 0.436 115 L N 5.809 127.121 121.223 0.148 0.000 2.321 115 L HA 0.741 5.083 4.340 0.004 0.000 0.272 115 L C 0.658 177.587 176.870 0.098 0.000 1.050 115 L CA -0.126 54.795 54.840 0.135 0.000 0.893 115 L CB 0.489 42.686 42.059 0.231 0.000 1.272 115 L HN 0.740 nan 8.230 nan 0.000 0.435 116 A N 3.935 126.787 122.820 0.054 0.000 2.511 116 A HA 0.467 4.790 4.320 0.004 0.000 0.242 116 A C -0.117 177.471 177.584 0.006 0.000 1.069 116 A CA -0.005 52.078 52.037 0.078 0.000 0.763 116 A CB -0.131 18.926 19.000 0.096 0.000 1.001 116 A HN 0.798 nan 8.150 nan 0.000 0.498 117 C N 0.503 119.709 119.300 -0.158 0.000 3.090 117 C HA 0.759 5.221 4.460 0.004 0.000 0.305 117 C C -1.253 173.452 174.990 -0.474 0.000 1.292 117 C CA -0.568 58.355 59.018 -0.158 0.000 1.482 117 C CB 1.200 28.912 27.740 -0.046 0.000 1.897 117 C HN 0.800 nan 8.230 nan 0.000 0.469 118 Y N 1.261 121.622 120.300 0.100 0.000 2.457 118 Y HA 0.371 4.925 4.550 0.006 0.000 0.343 118 Y C 0.634 176.573 175.900 0.065 0.000 0.994 118 Y CA -0.629 57.525 58.100 0.090 0.000 1.031 118 Y CB 1.030 39.543 38.460 0.088 0.000 1.246 118 Y HN 0.797 nan 8.280 nan 0.000 0.449 119 N N 1.952 120.765 118.700 0.188 0.000 2.710 119 N HA -0.226 4.516 4.740 0.004 0.000 0.249 119 N C 1.005 176.561 175.510 0.077 0.000 1.059 119 N CA 1.537 54.656 53.050 0.115 0.000 0.720 119 N CB -1.032 37.526 38.487 0.117 0.000 0.983 119 N HN 1.261 nan 8.380 nan 0.000 0.544 120 G N -2.211 106.622 108.800 0.055 0.000 2.159 120 G HA2 -0.302 3.660 3.960 0.004 0.000 0.256 120 G HA3 -0.302 3.660 3.960 0.004 0.000 0.256 120 G C -0.019 174.915 174.900 0.057 0.000 0.977 120 G CA 0.607 45.731 45.100 0.040 0.000 0.652 120 G HN 0.575 nan 8.290 nan 0.000 0.531 121 S N 0.670 116.417 115.700 0.079 0.000 2.568 121 S HA 0.732 5.204 4.470 0.004 0.000 0.293 121 S C -2.832 171.829 174.600 0.102 0.000 1.089 121 S CA -1.167 57.087 58.200 0.089 0.000 0.945 121 S CB 2.894 66.152 63.200 0.097 0.000 1.077 121 S HN 0.116 nan 8.310 nan 0.000 0.485 122 P HA 0.343 nan 4.420 nan 0.000 0.280 122 P C 0.009 177.392 177.300 0.139 0.000 1.244 122 P CA -0.140 63.022 63.100 0.105 0.000 0.784 122 P CB 1.184 32.938 31.700 0.090 0.000 0.913 123 S N 1.523 117.325 115.700 0.171 0.000 2.599 123 S HA 0.492 4.964 4.470 0.004 0.000 0.236 123 S C 0.572 175.262 174.600 0.150 0.000 1.077 123 S CA 0.673 58.990 58.200 0.195 0.000 0.906 123 S CB -0.214 63.182 63.200 0.326 0.000 0.804 123 S HN 0.654 nan 8.310 nan 0.000 0.497 124 G N -0.151 108.740 108.800 0.152 0.000 2.451 124 G HA2 0.470 4.432 3.960 0.004 0.000 0.292 124 G HA3 0.470 4.432 3.960 0.004 0.000 0.292 124 G C -2.127 172.862 174.900 0.149 0.000 1.427 124 G CA 0.020 45.206 45.100 0.143 0.000 0.792 124 G HN 0.589 nan 8.290 nan 0.000 0.498 125 V N 0.555 120.555 119.914 0.143 0.000 2.709 125 V HA 0.915 5.038 4.120 0.004 0.000 0.308 125 V C -1.420 174.746 176.094 0.120 0.000 1.062 125 V CA -0.806 61.538 62.300 0.073 0.000 0.901 125 V CB 1.444 33.322 31.823 0.091 0.000 1.003 125 V HN 1.436 nan 8.190 nan 0.000 0.425 126 Y N 2.726 123.022 120.300 -0.005 0.000 2.625 126 Y HA 0.818 5.370 4.550 0.004 0.000 0.338 126 Y C -0.673 175.192 175.900 -0.058 0.000 1.123 126 Y CA -1.174 56.899 58.100 -0.046 0.000 1.046 126 Y CB 1.528 39.933 38.460 -0.092 0.000 1.299 126 Y HN 0.639 nan 8.280 nan 0.000 0.464 127 Q N 1.299 121.145 119.800 0.077 0.000 2.204 127 Q HA 0.835 5.177 4.340 0.004 0.000 0.254 127 Q C -0.807 175.167 176.000 -0.043 0.000 0.981 127 Q CA -0.056 55.724 55.803 -0.039 0.000 0.897 127 Q CB 1.856 30.587 28.738 -0.012 0.000 1.273 127 Q HN 1.146 nan 8.270 nan 0.000 0.464 128 C N -0.691 118.461 119.300 -0.246 0.000 3.216 128 C HA 0.974 5.436 4.460 0.004 0.000 0.346 128 C C -1.406 173.232 174.990 -0.588 0.000 1.384 128 C CA -0.490 58.338 59.018 -0.317 0.000 1.208 128 C CB 0.539 28.145 27.740 -0.224 0.000 1.483 128 C HN 1.020 nan 8.230 nan 0.000 0.453 129 A N 0.752 123.288 122.820 -0.473 0.000 2.413 129 A HA 0.841 5.163 4.320 0.004 0.000 0.307 129 A C -0.537 176.809 177.584 -0.397 0.000 1.087 129 A CA -0.416 51.342 52.037 -0.466 0.000 0.750 129 A CB 1.382 20.227 19.000 -0.258 0.000 1.296 129 A HN 1.752 nan 8.150 nan 0.000 0.423 130 M N 3.224 122.635 119.600 -0.314 0.000 2.557 130 M HA 0.257 4.740 4.480 0.004 0.000 0.328 130 M C 0.398 176.606 176.300 -0.153 0.000 1.423 130 M CA -0.532 54.654 55.300 -0.189 0.000 1.418 130 M CB -0.742 31.770 32.600 -0.147 0.000 1.381 130 M HN 0.606 nan 8.290 nan 0.000 0.467 131 R N 4.409 124.840 120.500 -0.116 0.000 2.862 131 R HA -0.008 4.335 4.340 0.004 0.000 0.267 131 R C -1.715 174.529 176.300 -0.094 0.000 0.995 131 R CA -1.121 54.927 56.100 -0.087 0.000 1.140 131 R CB -0.965 29.313 30.300 -0.036 0.000 1.031 131 R HN 0.403 nan 8.270 nan 0.000 0.459 132 P HA -0.084 nan 4.420 nan 0.000 0.223 132 P C 0.507 177.809 177.300 0.004 0.000 1.151 132 P CA 1.106 64.159 63.100 -0.077 0.000 0.787 132 P CB 0.090 31.763 31.700 -0.044 0.000 0.788 133 N N -1.119 117.643 118.700 0.104 0.000 2.362 133 N HA -0.075 4.667 4.740 0.004 0.000 0.204 133 N C -0.237 175.558 175.510 0.475 0.000 1.166 133 N CA -0.074 53.148 53.050 0.286 0.000 0.831 133 N CB -1.321 37.284 38.487 0.197 0.000 1.008 133 N HN 0.155 nan 8.380 nan 0.000 0.472 134 H N -2.261 116.903 119.070 0.157 0.000 3.395 134 H HA -0.180 4.378 4.556 0.003 0.000 0.222 134 H C 0.219 175.748 175.328 0.336 0.000 1.099 134 H CA 1.292 57.485 56.048 0.242 0.000 1.182 134 H CB -2.450 27.475 29.762 0.271 0.000 1.188 134 H HN 0.665 nan 8.280 nan 0.000 0.317 135 T N -2.145 112.604 114.554 0.325 0.000 2.880 135 T HA 0.742 5.095 4.350 0.004 0.000 0.279 135 T C 0.499 175.273 174.700 0.123 0.000 0.990 135 T CA -0.804 61.443 62.100 0.244 0.000 0.938 135 T CB 2.292 71.266 68.868 0.176 0.000 1.206 135 T HN 0.229 nan 8.240 nan 0.000 0.573 136 I N 0.004 120.654 120.570 0.133 0.000 2.769 136 I HA 0.362 4.535 4.170 0.004 0.000 0.298 136 I C -0.069 176.154 176.117 0.177 0.000 1.128 136 I CA -1.077 60.269 61.300 0.077 0.000 1.031 136 I CB 2.776 40.796 38.000 0.033 0.000 1.235 136 I HN 0.699 nan 8.210 nan 0.000 0.423 137 K N 3.589 124.044 120.400 0.091 0.000 3.095 137 K HA 0.292 4.614 4.320 0.004 0.000 0.220 137 K C 0.453 177.090 176.600 0.060 0.000 1.216 137 K CA -0.279 56.078 56.287 0.116 0.000 1.167 137 K CB 0.874 33.381 32.500 0.012 0.000 1.199 137 K HN 0.773 nan 8.250 nan 0.000 0.458 138 G N 0.176 109.032 108.800 0.094 0.000 2.570 138 G HA2 0.053 4.015 3.960 0.004 0.000 0.276 138 G HA3 0.053 4.015 3.960 0.004 0.000 0.276 138 G C -0.472 174.113 174.900 -0.526 0.000 1.346 138 G CA -0.407 44.620 45.100 -0.121 0.000 1.034 138 G HN 0.159 nan 8.290 nan 0.000 0.512 139 S N -0.077 115.039 115.700 -0.973 0.000 2.532 139 S HA 0.541 5.014 4.470 0.004 0.000 0.256 139 S C -1.234 172.882 174.600 -0.807 0.000 1.298 139 S CA -0.277 57.478 58.200 -0.742 0.000 1.166 139 S CB -0.034 62.722 63.200 -0.739 0.000 1.022 139 S HN 0.336 nan 8.310 nan 0.000 0.480 140 F N 2.165 122.016 119.950 -0.166 0.000 2.561 140 F HA 0.685 5.216 4.527 0.008 0.000 0.321 140 F C 0.063 176.033 175.800 0.283 0.000 1.065 140 F CA -0.948 57.078 58.000 0.044 0.000 0.934 140 F CB 1.295 40.163 39.000 -0.220 0.000 1.215 140 F HN 0.182 nan 8.300 nan 0.000 0.471 141 L N 0.490 122.077 121.223 0.606 0.000 2.277 141 L HA 0.446 4.788 4.340 0.004 0.000 0.254 141 L C -0.476 176.698 176.870 0.507 0.000 1.044 141 L CA -1.208 53.903 54.840 0.451 0.000 0.842 141 L CB 1.825 44.040 42.059 0.260 0.000 1.422 141 L HN 0.542 nan 8.230 nan 0.000 0.422 142 N N 0.361 119.260 118.700 0.331 0.000 2.407 142 N HA 0.153 4.895 4.740 0.004 0.000 0.250 142 N C 0.740 176.490 175.510 0.399 0.000 1.236 142 N CA 0.953 54.178 53.050 0.292 0.000 0.879 142 N CB 0.403 38.997 38.487 0.178 0.000 1.088 142 N HN 0.924 nan 8.380 nan 0.000 0.450 143 G N 0.132 109.126 108.800 0.324 0.000 2.176 143 G HA2 -0.333 3.629 3.960 0.004 0.000 0.253 143 G HA3 -0.333 3.629 3.960 0.004 0.000 0.253 143 G C 0.836 175.868 174.900 0.221 0.000 0.979 143 G CA 0.528 45.821 45.100 0.321 0.000 0.641 143 G HN 0.676 nan 8.290 nan 0.000 0.530 144 S N -0.557 115.293 115.700 0.250 0.000 2.486 144 S HA 0.653 5.126 4.470 0.004 0.000 0.220 144 S C 1.468 176.154 174.600 0.142 0.000 1.011 144 S CA 1.313 59.559 58.200 0.076 0.000 0.921 144 S CB 0.287 63.757 63.200 0.449 0.000 0.785 144 S HN 1.900 nan 8.310 nan 0.000 0.517 145 A N 0.861 123.741 122.820 0.100 0.000 2.511 145 A HA 0.544 4.867 4.320 0.004 0.000 0.242 145 A C 1.428 178.897 177.584 -0.192 0.000 1.069 145 A CA 0.295 52.246 52.037 -0.143 0.000 0.763 145 A CB -0.805 18.078 19.000 -0.195 0.000 1.001 145 A HN 1.541 nan 8.150 nan 0.000 0.498 146 G N 1.204 109.844 108.800 -0.268 0.000 2.218 146 G HA2 -0.158 3.804 3.960 0.004 0.000 0.216 146 G HA3 -0.158 3.804 3.960 0.004 0.000 0.216 146 G C 0.483 175.282 174.900 -0.167 0.000 0.994 146 G CA 0.201 45.154 45.100 -0.245 0.000 0.637 146 G HN 1.123 nan 8.290 nan 0.000 0.505 147 S N 0.058 115.700 115.700 -0.096 0.000 2.592 147 S HA 0.625 5.098 4.470 0.004 0.000 0.271 147 S C 0.643 175.232 174.600 -0.018 0.000 1.326 147 S CA 0.130 58.328 58.200 -0.004 0.000 1.024 147 S CB 1.960 65.255 63.200 0.159 0.000 0.921 147 S HN 1.538 nan 8.310 nan 0.000 0.527 148 V N -0.509 119.436 119.914 0.051 0.000 2.994 148 V HA 1.032 5.154 4.120 0.004 0.000 0.318 148 V C 0.258 176.531 176.094 0.299 0.000 1.085 148 V CA -0.875 61.475 62.300 0.083 0.000 0.998 148 V CB 1.401 33.228 31.823 0.006 0.000 1.063 148 V HN 0.873 nan 8.190 nan 0.000 0.447 149 G N 1.189 110.152 108.800 0.273 0.000 2.495 149 G HA2 0.825 4.788 3.960 0.004 0.000 0.318 149 G HA3 0.825 4.788 3.960 0.004 0.000 0.318 149 G C -1.255 173.753 174.900 0.180 0.000 1.257 149 G CA -0.602 44.597 45.100 0.164 0.000 0.962 149 G HN 1.360 nan 8.290 nan 0.000 0.483 150 F N -0.432 119.468 119.950 -0.084 0.000 3.049 150 F HA 0.746 5.275 4.527 0.003 0.000 0.329 150 F C -0.934 174.704 175.800 -0.269 0.000 1.208 150 F CA -1.537 56.351 58.000 -0.187 0.000 0.956 150 F CB 1.701 40.549 39.000 -0.254 0.000 1.469 150 F HN 0.355 nan 8.300 nan 0.000 0.516 151 N N 0.478 118.963 118.700 -0.360 0.000 2.521 151 N HA 0.420 5.163 4.740 0.004 0.000 0.269 151 N C -2.041 173.008 175.510 -0.768 0.000 1.079 151 N CA -0.334 52.147 53.050 -0.948 0.000 0.980 151 N CB 2.886 41.040 38.487 -0.555 0.000 1.667 151 N HN 0.621 nan 8.380 nan 0.000 0.498 152 I N 1.924 121.740 120.570 -1.258 0.000 2.354 152 I HA 0.186 4.358 4.170 0.004 0.000 0.286 152 I C -0.529 175.628 176.117 0.066 0.000 1.007 152 I CA -0.746 60.406 61.300 -0.248 0.000 1.167 152 I CB 1.258 39.356 38.000 0.164 0.000 1.320 152 I HN 0.330 nan 8.210 nan 0.000 0.458 153 D N 6.941 127.371 120.400 0.050 0.000 2.412 153 D HA 0.105 4.747 4.640 0.004 0.000 0.224 153 D C -0.317 176.107 176.300 0.207 0.000 1.093 153 D CA -0.762 53.329 54.000 0.152 0.000 0.850 153 D CB 0.839 41.708 40.800 0.115 0.000 1.046 153 D HN 0.386 nan 8.370 nan 0.000 0.507 154 Y N 2.487 122.856 120.300 0.115 0.000 2.951 154 Y HA -0.309 4.243 4.550 0.003 0.000 0.173 154 Y C 0.143 176.071 175.900 0.047 0.000 1.593 154 Y CA 1.056 59.201 58.100 0.075 0.000 0.902 154 Y CB -1.379 37.112 38.460 0.052 0.000 1.452 154 Y HN 0.583 nan 8.280 nan 0.000 0.358 155 D N -1.544 118.976 120.400 0.199 0.000 3.012 155 D HA -0.241 4.401 4.640 0.004 0.000 0.222 155 D C 0.133 176.475 176.300 0.070 0.000 1.167 155 D CA 1.229 55.305 54.000 0.126 0.000 0.854 155 D CB -1.345 39.535 40.800 0.133 0.000 1.107 155 D HN 0.452 nan 8.370 nan 0.000 0.421 156 C N 1.029 120.364 119.300 0.059 0.000 2.346 156 C HA 0.515 4.977 4.460 0.004 0.000 0.326 156 C C 0.089 175.038 174.990 -0.068 0.000 1.224 156 C CA -0.570 58.447 59.018 -0.001 0.000 1.408 156 C CB 0.897 28.642 27.740 0.009 0.000 2.089 156 C HN 0.098 nan 8.230 nan 0.000 0.456 157 V N 6.719 126.543 119.914 -0.150 0.000 2.372 157 V HA 0.256 4.379 4.120 0.004 0.000 0.261 157 V C 0.588 176.452 176.094 -0.383 0.000 1.055 157 V CA 0.327 62.407 62.300 -0.368 0.000 0.930 157 V CB 0.982 32.370 31.823 -0.724 0.000 1.031 157 V HN 0.942 nan 8.190 nan 0.000 0.479 158 S N 6.109 121.653 115.700 -0.259 0.000 2.409 158 S HA 0.522 4.994 4.470 0.004 0.000 0.308 158 S C -0.305 174.236 174.600 -0.100 0.000 1.080 158 S CA -0.338 57.796 58.200 -0.111 0.000 1.081 158 S CB -0.163 62.999 63.200 -0.064 0.000 1.009 158 S HN 0.446 nan 8.310 nan 0.000 0.502 159 F N 1.832 121.875 119.950 0.155 0.000 2.456 159 F HA 0.228 4.759 4.527 0.006 0.000 0.358 159 F C 1.565 177.382 175.800 0.029 0.000 1.095 159 F CA -0.902 57.152 58.000 0.090 0.000 1.216 159 F CB 0.508 39.557 39.000 0.082 0.000 1.125 159 F HN 0.718 nan 8.300 nan 0.000 0.549 160 C N 1.439 120.807 119.300 0.112 0.000 3.480 160 C HA 0.391 4.853 4.460 0.004 0.000 0.480 160 C C -0.253 174.776 174.990 0.066 0.000 1.410 160 C CA -0.559 58.479 59.018 0.033 0.000 2.172 160 C CB -0.788 26.901 27.740 -0.084 0.000 3.162 160 C HN 0.689 nan 8.230 nan 0.000 0.635 161 Y N 1.438 121.601 120.300 -0.229 0.000 2.512 161 Y HA 0.733 5.287 4.550 0.007 0.000 0.348 161 Y C -0.875 174.951 175.900 -0.124 0.000 0.990 161 Y CA -1.283 56.724 58.100 -0.155 0.000 1.033 161 Y CB 1.650 39.860 38.460 -0.416 0.000 1.259 161 Y HN 0.294 nan 8.280 nan 0.000 0.461 162 M N 6.058 125.189 119.600 -0.781 0.000 2.165 162 M HA 0.289 4.771 4.480 0.004 0.000 0.283 162 M C -1.782 174.029 176.300 -0.814 0.000 0.978 162 M CA -0.676 54.248 55.300 -0.626 0.000 0.948 162 M CB 0.745 33.087 32.600 -0.430 0.000 1.599 162 M HN 0.989 nan 8.290 nan 0.000 0.450 163 H N 2.345 120.962 119.070 -0.756 0.000 2.948 163 H HA 0.131 4.690 4.556 0.005 0.000 0.351 163 H C -0.684 174.474 175.328 -0.284 0.000 1.079 163 H CA 1.818 57.505 56.048 -0.603 0.000 1.407 163 H CB 0.616 29.910 29.762 -0.779 0.000 1.373 163 H HN 0.802 nan 8.280 nan 0.000 0.605 164 H N 1.519 119.969 119.070 -1.035 0.000 2.010 164 H HA 0.264 4.820 4.556 0.000 0.000 0.175 164 H C 0.050 175.097 175.328 -0.470 0.000 0.966 164 H CA 0.923 56.650 56.048 -0.534 0.000 1.080 164 H CB 0.346 29.979 29.762 -0.214 0.000 1.072 164 H HN 0.634 nan 8.280 nan 0.000 0.373 165 M N -0.914 118.575 119.600 -0.185 0.000 2.744 165 M HA 0.531 5.013 4.480 0.004 0.000 0.283 165 M C -1.395 174.987 176.300 0.136 0.000 1.275 165 M CA -0.857 54.440 55.300 -0.004 0.000 0.796 165 M CB 3.227 35.868 32.600 0.068 0.000 1.739 165 M HN 0.050 nan 8.290 nan 0.000 0.454 166 E N 1.178 121.427 120.200 0.081 0.000 2.224 166 E HA 0.577 4.929 4.350 0.004 0.000 0.265 166 E C -1.758 174.781 176.600 -0.102 0.000 0.878 166 E CA -0.650 55.723 56.400 -0.046 0.000 0.759 166 E CB 2.149 31.844 29.700 -0.007 0.000 1.164 166 E HN 0.728 nan 8.360 nan 0.000 0.414 167 L N 5.310 126.431 121.223 -0.170 0.000 2.453 167 L HA 0.219 4.562 4.340 0.004 0.000 0.261 167 L C -1.502 175.317 176.870 -0.086 0.000 1.179 167 L CA -1.680 53.080 54.840 -0.133 0.000 0.813 167 L CB 0.312 42.272 42.059 -0.166 0.000 1.110 167 L HN 0.565 nan 8.230 nan 0.000 0.466 168 P HA -0.204 nan 4.420 nan 0.000 0.218 168 P C 1.114 178.402 177.300 -0.021 0.000 1.150 168 P CA 1.514 64.600 63.100 -0.023 0.000 0.841 168 P CB 0.014 31.710 31.700 -0.007 0.000 0.784 169 T N -5.699 108.840 114.554 -0.026 0.000 3.188 169 T HA 0.391 4.743 4.350 0.004 0.000 0.250 169 T C 1.360 176.045 174.700 -0.026 0.000 1.077 169 T CA 0.297 62.388 62.100 -0.016 0.000 0.967 169 T CB -0.779 68.087 68.868 -0.004 0.000 1.006 169 T HN 0.260 nan 8.240 nan 0.000 0.552 170 G N 0.756 109.524 108.800 -0.055 0.000 2.176 170 G HA2 -0.249 3.713 3.960 0.004 0.000 0.253 170 G HA3 -0.249 3.713 3.960 0.004 0.000 0.253 170 G C 0.197 175.023 174.900 -0.123 0.000 0.979 170 G CA 0.222 45.286 45.100 -0.061 0.000 0.641 170 G HN 1.411 nan 8.290 nan 0.000 0.530 171 V N -2.706 117.121 119.914 -0.145 0.000 3.369 171 V HA 0.943 5.066 4.120 0.004 0.000 0.309 171 V C 0.259 176.135 176.094 -0.363 0.000 1.069 171 V CA -1.040 61.210 62.300 -0.084 0.000 1.042 171 V CB 1.300 33.131 31.823 0.014 0.000 1.192 171 V HN 0.355 nan 8.190 nan 0.000 0.447 172 H N -0.078 119.085 119.070 0.154 0.000 2.637 172 H HA 0.883 5.441 4.556 0.003 0.000 0.363 172 H C -0.159 175.300 175.328 0.219 0.000 1.131 172 H CA 0.268 56.466 56.048 0.250 0.000 1.183 172 H CB 1.731 31.742 29.762 0.415 0.000 1.637 172 H HN 1.149 nan 8.280 nan 0.000 0.531 173 A N 1.717 124.712 122.820 0.291 0.000 2.355 173 A HA 0.851 5.173 4.320 0.004 0.000 0.317 173 A C -0.018 177.800 177.584 0.390 0.000 1.094 173 A CA -0.004 52.202 52.037 0.281 0.000 0.764 173 A CB 1.241 20.148 19.000 -0.156 0.000 1.230 173 A HN 0.877 nan 8.150 nan 0.000 0.448 174 G N -0.388 108.671 108.800 0.432 0.000 2.749 174 G HA2 0.755 4.717 3.960 0.004 0.000 0.300 174 G HA3 0.755 4.717 3.960 0.004 0.000 0.300 174 G C -0.420 174.236 174.900 -0.406 0.000 1.352 174 G CA 0.251 45.214 45.100 -0.227 0.000 0.789 174 G HN 1.419 nan 8.290 nan 0.000 0.509 175 T N -1.936 112.174 114.554 -0.740 0.000 2.910 175 T HA 0.656 5.009 4.350 0.004 0.000 0.287 175 T C -0.515 173.949 174.700 -0.393 0.000 1.050 175 T CA -0.245 61.468 62.100 -0.646 0.000 1.011 175 T CB 1.818 70.178 68.868 -0.847 0.000 1.195 175 T HN 0.724 nan 8.240 nan 0.000 0.540 176 D N 0.255 120.326 120.400 -0.549 0.000 2.411 176 D HA 0.178 4.820 4.640 0.004 0.000 0.251 176 D C 1.226 177.289 176.300 -0.394 0.000 1.201 176 D CA -1.020 52.780 54.000 -0.333 0.000 0.996 176 D CB 0.251 40.837 40.800 -0.356 0.000 1.101 176 D HN 0.246 nan 8.370 nan 0.000 0.504 177 L N -0.204 120.718 121.223 -0.502 0.000 2.465 177 L HA -0.024 4.318 4.340 0.004 0.000 0.224 177 L C 1.841 178.304 176.870 -0.678 0.000 1.145 177 L CA 1.241 55.557 54.840 -0.873 0.000 0.834 177 L CB -1.077 39.860 42.059 -1.871 0.000 0.944 177 L HN 0.561 nan 8.230 nan 0.000 0.451 178 E N -0.336 119.638 120.200 -0.376 0.000 2.274 178 E HA -0.049 4.304 4.350 0.004 0.000 0.194 178 E C 1.388 177.906 176.600 -0.136 0.000 0.996 178 E CA 0.709 57.020 56.400 -0.148 0.000 0.840 178 E CB 0.175 29.843 29.700 -0.052 0.000 0.772 178 E HN 0.576 nan 8.360 nan 0.000 0.491 179 G N 1.115 109.786 108.800 -0.216 0.000 2.192 179 G HA2 -0.145 3.817 3.960 0.004 0.000 0.193 179 G HA3 -0.145 3.817 3.960 0.004 0.000 0.193 179 G C -0.034 174.758 174.900 -0.180 0.000 0.999 179 G CA -0.459 44.531 45.100 -0.184 0.000 0.659 179 G HN -0.071 nan 8.290 nan 0.000 0.503 180 K N 0.599 120.874 120.400 -0.208 0.000 2.213 180 K HA 0.570 4.892 4.320 0.004 0.000 0.270 180 K C 0.058 176.517 176.600 -0.236 0.000 1.002 180 K CA -0.878 55.322 56.287 -0.145 0.000 0.868 180 K CB 1.157 33.586 32.500 -0.118 0.000 1.093 180 K HN 0.063 nan 8.250 nan 0.000 0.454 181 F N 1.020 120.833 119.950 -0.228 0.000 2.586 181 F HA -0.111 4.413 4.527 -0.004 0.000 0.344 181 F C 1.086 176.816 175.800 -0.116 0.000 1.188 181 F CA 0.579 58.487 58.000 -0.152 0.000 1.359 181 F CB 0.242 39.231 39.000 -0.018 0.000 1.129 181 F HN 0.416 nan 8.300 nan 0.000 0.609 182 Y N 1.752 122.257 120.300 0.343 0.000 2.880 182 Y HA 0.471 5.029 4.550 0.014 0.000 0.386 182 Y C 0.705 176.860 175.900 0.425 0.000 1.172 182 Y CA 0.136 58.449 58.100 0.355 0.000 1.770 182 Y CB -0.066 38.611 38.460 0.361 0.000 1.809 182 Y HN 0.613 nan 8.280 nan 0.000 0.472 183 G N 0.325 109.290 108.800 0.275 0.000 2.333 183 G HA2 0.075 4.037 3.960 0.004 0.000 0.288 183 G HA3 0.075 4.037 3.960 0.004 0.000 0.288 183 G C -2.572 172.052 174.900 -0.459 0.000 1.286 183 G CA -0.849 44.104 45.100 -0.245 0.000 0.865 183 G HN -0.080 nan 8.290 nan 0.000 0.506 184 P HA 0.309 nan 4.420 nan 0.000 0.256 184 P C -0.537 176.471 177.300 -0.486 0.000 1.384 184 P CA -0.169 62.605 63.100 -0.544 0.000 0.879 184 P CB -0.202 31.204 31.700 -0.490 0.000 1.403 185 F N 1.746 121.610 119.950 -0.143 0.000 2.467 185 F HA 0.179 4.707 4.527 0.002 0.000 0.362 185 F C 1.197 176.567 175.800 -0.716 0.000 1.090 185 F CA -1.286 56.522 58.000 -0.321 0.000 1.202 185 F CB 0.360 39.245 39.000 -0.192 0.000 1.113 185 F HN -0.225 nan 8.300 nan 0.000 0.541 186 V N 0.068 119.769 119.914 -0.356 0.000 2.483 186 V HA 0.401 4.524 4.120 0.004 0.000 0.295 186 V C 0.114 175.977 176.094 -0.386 0.000 1.035 186 V CA -1.045 61.011 62.300 -0.406 0.000 0.896 186 V CB 1.754 33.484 31.823 -0.156 0.000 0.986 186 V HN 0.739 nan 8.190 nan 0.000 0.447 187 D N 3.406 123.616 120.400 -0.316 0.000 3.008 187 D HA 0.095 4.738 4.640 0.004 0.000 0.242 187 D C 0.343 176.732 176.300 0.149 0.000 1.222 187 D CA -0.227 53.786 54.000 0.022 0.000 0.883 187 D CB -0.175 40.822 40.800 0.328 0.000 1.110 187 D HN 0.879 nan 8.370 nan 0.000 0.455 188 R N -1.330 119.204 120.500 0.056 0.000 2.867 188 R HA 0.432 4.774 4.340 0.004 0.000 0.268 188 R C -0.615 175.690 176.300 0.009 0.000 1.014 188 R CA -1.071 55.066 56.100 0.062 0.000 0.946 188 R CB 0.778 31.111 30.300 0.055 0.000 1.208 188 R HN -0.177 nan 8.270 nan 0.000 0.477 189 Q N 1.756 121.554 119.800 -0.004 0.000 2.664 189 Q HA 0.212 4.554 4.340 0.004 0.000 0.223 189 Q C -1.315 174.679 176.000 -0.010 0.000 1.298 189 Q CA 0.169 55.965 55.803 -0.013 0.000 0.965 189 Q CB 0.036 28.763 28.738 -0.018 0.000 1.510 189 Q HN 0.709 nan 8.270 nan 0.000 0.567 190 T N -1.173 113.377 114.554 -0.007 0.000 2.896 190 T HA 0.788 5.140 4.350 0.004 0.000 0.297 190 T C -0.358 174.343 174.700 0.002 0.000 1.108 190 T CA -0.664 61.433 62.100 -0.004 0.000 1.004 190 T CB 1.317 70.181 68.868 -0.006 0.000 1.159 190 T HN 0.436 nan 8.240 nan 0.000 0.499 191 A N 1.859 124.681 122.820 0.004 0.000 2.553 191 A HA 0.406 4.728 4.320 0.004 0.000 0.258 191 A C 0.246 177.843 177.584 0.023 0.000 1.069 191 A CA 0.304 52.347 52.037 0.010 0.000 0.767 191 A CB -0.616 18.389 19.000 0.008 0.000 0.997 191 A HN 0.748 nan 8.150 nan 0.000 0.512 192 Q N 0.048 119.869 119.800 0.035 0.000 2.544 192 Q HA 0.800 5.142 4.340 0.004 0.000 0.291 192 Q C -0.898 175.148 176.000 0.077 0.000 1.068 192 Q CA -0.505 55.343 55.803 0.075 0.000 0.785 192 Q CB 2.597 31.397 28.738 0.102 0.000 1.481 192 Q HN 1.333 nan 8.270 nan 0.000 0.430 193 A N 0.192 123.093 122.820 0.135 0.000 2.583 193 A HA 0.701 5.024 4.320 0.004 0.000 0.298 193 A C -1.649 176.058 177.584 0.205 0.000 1.055 193 A CA -0.292 51.812 52.037 0.111 0.000 0.714 193 A CB 0.864 19.907 19.000 0.071 0.000 1.277 193 A HN 0.709 nan 8.150 nan 0.000 0.406 194 A N 0.931 123.849 122.820 0.164 0.000 2.477 194 A HA 0.578 4.901 4.320 0.004 0.000 0.246 194 A C 0.944 178.634 177.584 0.177 0.000 1.078 194 A CA 0.537 52.717 52.037 0.240 0.000 0.770 194 A CB -0.105 18.982 19.000 0.145 0.000 1.011 194 A HN 2.243 nan 8.150 nan 0.000 0.494 195 G N 1.152 110.063 108.800 0.186 0.000 2.606 195 G HA2 0.426 4.388 3.960 0.004 0.000 0.252 195 G HA3 0.426 4.388 3.960 0.004 0.000 0.252 195 G C 0.411 175.367 174.900 0.094 0.000 1.206 195 G CA 0.213 45.377 45.100 0.106 0.000 0.861 195 G HN 1.135 nan 8.290 nan 0.000 0.561 196 T N -0.087 114.505 114.554 0.063 0.000 2.736 196 T HA 0.124 4.476 4.350 0.004 0.000 0.275 196 T C 0.043 174.776 174.700 0.054 0.000 0.962 196 T CA -0.156 61.975 62.100 0.051 0.000 1.214 196 T CB 0.508 69.397 68.868 0.036 0.000 0.904 196 T HN 0.515 nan 8.240 nan 0.000 0.529 197 D N 3.135 123.566 120.400 0.052 0.000 2.351 197 D HA 0.247 4.889 4.640 0.004 0.000 0.251 197 D C 1.262 177.566 176.300 0.006 0.000 1.137 197 D CA -0.068 53.955 54.000 0.039 0.000 0.879 197 D CB 1.069 41.890 40.800 0.034 0.000 1.181 197 D HN 0.622 nan 8.370 nan 0.000 0.448 198 T N 0.772 115.320 114.554 -0.009 0.000 4.252 198 T HA 0.393 4.746 4.350 0.004 0.000 0.227 198 T C 0.219 174.845 174.700 -0.124 0.000 0.805 198 T CA -0.100 61.976 62.100 -0.039 0.000 1.994 198 T CB 0.064 68.919 68.868 -0.022 0.000 2.236 198 T HN 0.367 nan 8.240 nan 0.000 0.337 199 T N 0.451 114.880 114.554 -0.209 0.000 3.012 199 T HA 0.528 4.881 4.350 0.004 0.000 0.330 199 T C -1.318 173.174 174.700 -0.346 0.000 1.321 199 T CA -0.641 61.229 62.100 -0.383 0.000 1.067 199 T CB 1.175 69.565 68.868 -0.797 0.000 1.235 199 T HN 0.481 nan 8.240 nan 0.000 0.479 200 I N 3.449 123.850 120.570 -0.281 0.000 2.308 200 I HA 0.173 4.345 4.170 0.004 0.000 0.293 200 I C 2.080 178.108 176.117 -0.149 0.000 1.078 200 I CA -0.168 61.020 61.300 -0.187 0.000 1.292 200 I CB 0.874 38.788 38.000 -0.144 0.000 1.423 200 I HN 0.874 nan 8.210 nan 0.000 0.493 201 T N 3.707 118.222 114.554 -0.065 0.000 2.622 201 T HA -0.256 4.096 4.350 0.004 0.000 0.266 201 T C 1.815 176.549 174.700 0.057 0.000 1.047 201 T CA 1.097 63.267 62.100 0.116 0.000 1.159 201 T CB -0.408 68.600 68.868 0.233 0.000 0.863 201 T HN 0.448 nan 8.240 nan 0.000 0.422 202 L N 2.670 123.846 121.223 -0.080 0.000 2.103 202 L HA -0.155 4.188 4.340 0.004 0.000 0.215 202 L C 1.859 178.733 176.870 0.005 0.000 1.080 202 L CA 1.961 56.755 54.840 -0.078 0.000 0.764 202 L CB -1.117 40.810 42.059 -0.220 0.000 0.890 202 L HN 0.327 nan 8.230 nan 0.000 0.435 203 N N -1.473 117.225 118.700 -0.003 0.000 2.415 203 N HA -0.011 4.731 4.740 0.004 0.000 0.176 203 N C 1.790 177.362 175.510 0.104 0.000 1.042 203 N CA 1.135 54.211 53.050 0.043 0.000 0.902 203 N CB -0.136 38.354 38.487 0.005 0.000 0.986 203 N HN 0.289 nan 8.380 nan 0.000 0.447 204 V N 1.543 121.508 119.914 0.085 0.000 2.667 204 V HA -0.047 4.076 4.120 0.004 0.000 0.252 204 V C 2.255 178.491 176.094 0.236 0.000 1.065 204 V CA 0.936 63.328 62.300 0.154 0.000 1.083 204 V CB -0.294 31.657 31.823 0.212 0.000 0.692 204 V HN 0.219 nan 8.190 nan 0.000 0.468 205 L N -0.165 121.173 121.223 0.193 0.000 2.068 205 L HA -0.018 4.325 4.340 0.004 0.000 0.204 205 L C 2.820 179.868 176.870 0.298 0.000 1.076 205 L CA 1.361 56.325 54.840 0.207 0.000 0.753 205 L CB -0.958 41.212 42.059 0.185 0.000 0.910 205 L HN 0.338 nan 8.230 nan 0.000 0.439 206 A N -0.161 122.794 122.820 0.225 0.000 1.927 206 A HA -0.306 4.016 4.320 0.004 0.000 0.220 206 A C 1.999 179.734 177.584 0.250 0.000 1.185 206 A CA 2.118 54.265 52.037 0.183 0.000 0.639 206 A CB -1.198 17.857 19.000 0.090 0.000 0.820 206 A HN 0.615 nan 8.150 nan 0.000 0.451 207 W N 0.497 121.837 121.300 0.066 0.000 2.335 207 W HA -0.165 4.497 4.660 0.005 0.000 0.311 207 W C 1.994 178.494 176.519 -0.032 0.000 1.213 207 W CA 1.860 59.222 57.345 0.028 0.000 1.274 207 W CB -0.580 28.893 29.460 0.022 0.000 1.148 207 W HN 0.291 nan 8.180 nan 0.000 0.498 208 L N -0.948 120.332 121.223 0.095 0.000 2.013 208 L HA -0.321 4.021 4.340 0.004 0.000 0.212 208 L C 2.364 179.182 176.870 -0.087 0.000 1.073 208 L CA 1.745 56.492 54.840 -0.156 0.000 0.753 208 L CB -1.273 40.674 42.059 -0.186 0.000 0.890 208 L HN 0.017 nan 8.230 nan 0.000 0.432 209 Y N -0.241 120.036 120.300 -0.038 0.000 2.089 209 Y HA -0.257 4.296 4.550 0.004 0.000 0.282 209 Y C 2.693 178.549 175.900 -0.073 0.000 1.139 209 Y CA 1.371 59.460 58.100 -0.018 0.000 1.123 209 Y CB -0.854 37.608 38.460 0.004 0.000 0.980 209 Y HN 0.125 nan 8.280 nan 0.000 0.493 210 A N 0.228 123.049 122.820 0.002 0.000 1.971 210 A HA -0.310 4.012 4.320 0.004 0.000 0.222 210 A C 2.397 179.766 177.584 -0.357 0.000 1.182 210 A CA 2.333 54.190 52.037 -0.299 0.000 0.649 210 A CB -1.367 17.089 19.000 -0.907 0.000 0.818 210 A HN 0.482 nan 8.150 nan 0.000 0.458 211 A N -0.741 121.852 122.820 -0.379 0.000 1.832 211 A HA 0.038 4.361 4.320 0.004 0.000 0.214 211 A C 2.227 179.743 177.584 -0.114 0.000 1.200 211 A CA 1.778 53.626 52.037 -0.314 0.000 0.610 211 A CB -1.183 17.598 19.000 -0.364 0.000 0.842 211 A HN 0.484 nan 8.150 nan 0.000 0.444 212 V N 0.594 120.469 119.914 -0.064 0.000 2.231 212 V HA -0.364 3.759 4.120 0.004 0.000 0.250 212 V C 2.436 178.507 176.094 -0.039 0.000 1.058 212 V CA 2.324 64.558 62.300 -0.110 0.000 1.022 212 V CB -0.961 30.769 31.823 -0.155 0.000 0.640 212 V HN 0.584 nan 8.190 nan 0.000 0.445 213 I N 0.462 121.052 120.570 0.032 0.000 2.093 213 I HA -0.382 3.790 4.170 0.004 0.000 0.239 213 I C 2.371 178.545 176.117 0.096 0.000 1.026 213 I CA 2.414 63.775 61.300 0.100 0.000 1.295 213 I CB -0.574 37.551 38.000 0.208 0.000 1.007 213 I HN 0.420 nan 8.210 nan 0.000 0.401 214 N N 0.839 119.614 118.700 0.123 0.000 2.521 214 N HA 0.021 4.763 4.740 0.004 0.000 0.188 214 N C 0.309 175.847 175.510 0.046 0.000 1.146 214 N CA 1.065 54.190 53.050 0.124 0.000 0.893 214 N CB 0.358 38.971 38.487 0.210 0.000 0.975 214 N HN 0.543 nan 8.380 nan 0.000 0.451 215 G N 0.268 109.069 108.800 0.003 0.000 2.465 215 G HA2 0.009 3.971 3.960 0.004 0.000 0.681 215 G HA3 0.009 3.971 3.960 0.004 0.000 0.681 215 G C -1.826 173.043 174.900 -0.052 0.000 1.340 215 G CA -0.605 44.483 45.100 -0.019 0.000 0.884 215 G HN 0.241 nan 8.290 nan 0.000 0.650 216 D N -0.668 119.690 120.400 -0.070 0.000 7.320 216 D HA -0.100 4.543 4.640 0.004 0.000 0.246 216 D C 0.699 176.711 176.300 -0.481 0.000 2.057 216 D CA 1.048 54.984 54.000 -0.107 0.000 1.893 216 D CB -0.177 40.665 40.800 0.069 0.000 0.755 216 D HN 0.810 nan 8.370 nan 0.000 0.463 217 R N 1.789 121.938 120.500 -0.585 0.000 2.569 217 R HA 0.099 4.442 4.340 0.004 0.000 0.422 217 R C 1.805 177.617 176.300 -0.813 0.000 0.980 217 R CA -0.485 55.021 56.100 -0.990 0.000 1.164 217 R CB 0.213 30.178 30.300 -0.558 0.000 1.520 217 R HN 0.583 nan 8.270 nan 0.000 0.567 218 W N 0.976 122.011 121.300 -0.441 0.000 2.424 218 W HA -0.150 4.513 4.660 0.004 0.000 0.264 218 W C 0.283 176.710 176.519 -0.154 0.000 1.229 218 W CA 0.458 57.669 57.345 -0.222 0.000 1.208 218 W CB -0.589 28.815 29.460 -0.093 0.000 1.127 218 W HN 0.069 nan 8.180 nan 0.000 0.588 219 F N 0.105 119.663 119.950 -0.654 0.000 2.664 219 F HA 0.572 5.102 4.527 0.004 0.000 0.301 219 F C 0.093 175.700 175.800 -0.323 0.000 1.126 219 F CA -1.220 56.433 58.000 -0.578 0.000 1.373 219 F CB -1.306 37.044 39.000 -1.084 0.000 1.042 219 F HN -0.286 nan 8.300 nan 0.000 0.535 220 L N 1.087 122.076 121.223 -0.389 0.000 2.334 220 L HA 0.518 4.860 4.340 0.004 0.000 0.270 220 L C -0.351 176.385 176.870 -0.223 0.000 1.018 220 L CA -0.461 54.209 54.840 -0.284 0.000 0.811 220 L CB 1.901 43.718 42.059 -0.403 0.000 1.271 220 L HN 0.269 nan 8.230 nan 0.000 0.443 221 N N -0.788 117.785 118.700 -0.213 0.000 3.185 221 N HA 0.167 4.910 4.740 0.004 0.000 0.238 221 N C -0.387 175.005 175.510 -0.196 0.000 1.451 221 N CA -0.797 52.059 53.050 -0.323 0.000 0.888 221 N CB 1.608 39.654 38.487 -0.735 0.000 1.413 221 N HN 0.540 nan 8.380 nan 0.000 0.511 222 R N 0.692 121.081 120.500 -0.185 0.000 2.357 222 R HA 0.082 4.424 4.340 0.004 0.000 0.202 222 R C -0.333 176.055 176.300 0.146 0.000 1.047 222 R CA 0.435 56.524 56.100 -0.019 0.000 1.034 222 R CB -0.621 29.678 30.300 -0.001 0.000 0.875 222 R HN 0.366 nan 8.270 nan 0.000 0.473 223 F N 2.293 122.241 119.950 -0.002 0.000 2.571 223 F HA -0.042 4.488 4.527 0.004 0.000 0.390 223 F C 0.875 176.676 175.800 0.002 0.000 1.043 223 F CA 0.065 58.069 58.000 0.006 0.000 1.164 223 F CB 0.635 39.644 39.000 0.014 0.000 1.049 223 F HN 0.013 nan 8.300 nan 0.000 0.552 224 T N 3.245 117.908 114.554 0.182 0.000 2.807 224 T HA 0.341 4.693 4.350 0.004 0.000 0.279 224 T C -0.481 174.254 174.700 0.059 0.000 0.993 224 T CA -0.407 61.749 62.100 0.094 0.000 0.970 224 T CB 1.546 70.456 68.868 0.069 0.000 0.950 224 T HN 0.637 nan 8.240 nan 0.000 0.441 225 T N 2.612 117.197 114.554 0.051 0.000 2.887 225 T HA 0.659 5.012 4.350 0.004 0.000 0.288 225 T C 0.422 175.158 174.700 0.059 0.000 1.021 225 T CA -0.390 61.742 62.100 0.054 0.000 1.000 225 T CB 1.309 70.228 68.868 0.085 0.000 1.034 225 T HN 0.943 nan 8.240 nan 0.000 0.467 226 T N 1.888 116.481 114.554 0.066 0.000 2.754 226 T HA 0.324 4.677 4.350 0.004 0.000 0.286 226 T C 1.197 175.956 174.700 0.098 0.000 0.997 226 T CA -0.560 61.580 62.100 0.067 0.000 0.982 226 T CB 0.227 69.129 68.868 0.056 0.000 1.027 226 T HN 0.354 nan 8.240 nan 0.000 0.529 227 L N 1.217 122.493 121.223 0.089 0.000 2.650 227 L HA 0.289 4.632 4.340 0.004 0.000 0.235 227 L C 1.540 178.489 176.870 0.131 0.000 1.149 227 L CA 0.932 55.840 54.840 0.114 0.000 0.887 227 L CB -1.342 40.767 42.059 0.085 0.000 1.021 227 L HN 0.714 nan 8.230 nan 0.000 0.441 228 N N -2.129 116.638 118.700 0.113 0.000 2.113 228 N HA -0.032 4.711 4.740 0.004 0.000 0.223 228 N C 0.859 176.421 175.510 0.087 0.000 1.310 228 N CA 0.039 53.144 53.050 0.092 0.000 0.896 228 N CB 0.523 39.047 38.487 0.061 0.000 1.097 228 N HN 0.077 nan 8.380 nan 0.000 0.507 229 D N 0.124 120.589 120.400 0.109 0.000 2.333 229 D HA 0.010 4.652 4.640 0.004 0.000 0.208 229 D C 1.058 177.441 176.300 0.138 0.000 0.984 229 D CA 0.409 54.465 54.000 0.094 0.000 0.873 229 D CB 0.260 41.106 40.800 0.077 0.000 0.935 229 D HN 0.146 nan 8.370 nan 0.000 0.521 230 F N 0.601 120.572 119.950 0.035 0.000 2.374 230 F HA 0.274 4.803 4.527 0.004 0.000 0.291 230 F C 1.583 177.419 175.800 0.061 0.000 1.084 230 F CA 0.796 58.820 58.000 0.040 0.000 1.413 230 F CB -0.308 38.719 39.000 0.044 0.000 1.099 230 F HN -0.144 nan 8.300 nan 0.000 0.534 231 N N 0.360 119.067 118.700 0.011 0.000 2.550 231 N HA -0.044 4.699 4.740 0.004 0.000 0.186 231 N C 1.721 177.191 175.510 -0.067 0.000 1.110 231 N CA 0.453 53.470 53.050 -0.055 0.000 0.912 231 N CB 0.077 38.615 38.487 0.084 0.000 0.968 231 N HN 0.338 nan 8.380 nan 0.000 0.448 232 L N -0.121 121.072 121.223 -0.050 0.000 2.102 232 L HA -0.016 4.326 4.340 0.004 0.000 0.202 232 L C 1.930 178.767 176.870 -0.054 0.000 1.076 232 L CA 0.627 55.448 54.840 -0.032 0.000 0.761 232 L CB -0.268 41.787 42.059 -0.007 0.000 0.921 232 L HN 0.029 nan 8.230 nan 0.000 0.444 233 V N 0.301 120.170 119.914 -0.075 0.000 2.867 233 V HA -0.228 3.894 4.120 0.004 0.000 0.260 233 V C 2.566 178.646 176.094 -0.024 0.000 1.099 233 V CA 1.378 63.669 62.300 -0.014 0.000 1.122 233 V CB -1.139 30.649 31.823 -0.058 0.000 0.708 233 V HN 0.421 nan 8.190 nan 0.000 0.490 234 A N 1.870 124.565 122.820 -0.208 0.000 1.821 234 A HA -0.224 4.098 4.320 0.004 0.000 0.215 234 A C 2.302 179.888 177.584 0.004 0.000 1.214 234 A CA 2.139 54.075 52.037 -0.167 0.000 0.608 234 A CB -0.601 18.278 19.000 -0.202 0.000 0.862 234 A HN 0.586 nan 8.150 nan 0.000 0.448 235 M N -0.940 118.651 119.600 -0.015 0.000 2.346 235 M HA -0.152 4.330 4.480 0.004 0.000 0.263 235 M C 1.855 178.131 176.300 -0.040 0.000 1.064 235 M CA 2.462 57.760 55.300 -0.005 0.000 1.083 235 M CB -0.534 32.060 32.600 -0.010 0.000 1.399 235 M HN 0.392 nan 8.290 nan 0.000 0.435 236 K N 0.356 120.701 120.400 -0.092 0.000 1.985 236 K HA -0.086 4.236 4.320 0.004 0.000 0.210 236 K C 0.064 176.465 176.600 -0.332 0.000 1.047 236 K CA 1.224 57.359 56.287 -0.253 0.000 0.932 236 K CB -0.116 32.154 32.500 -0.384 0.000 0.716 236 K HN 0.355 nan 8.250 nan 0.000 0.439 237 Y N 0.852 121.142 120.300 -0.018 0.000 2.282 237 Y HA 0.046 4.598 4.550 0.004 0.000 0.335 237 Y C 1.700 177.666 175.900 0.111 0.000 1.335 237 Y CA -0.476 57.648 58.100 0.041 0.000 1.529 237 Y CB 0.259 38.713 38.460 -0.010 0.000 1.429 237 Y HN 0.084 nan 8.280 nan 0.000 0.563 238 N N -0.565 118.362 118.700 0.380 0.000 2.270 238 N HA -0.149 4.594 4.740 0.004 0.000 0.181 238 N C -0.345 175.273 175.510 0.180 0.000 1.016 238 N CA 0.745 53.922 53.050 0.211 0.000 0.870 238 N CB -0.410 38.152 38.487 0.126 0.000 0.979 238 N HN 0.430 nan 8.380 nan 0.000 0.431 239 Y N 2.885 123.218 120.300 0.055 0.000 2.895 239 Y HA -0.122 4.430 4.550 0.005 0.000 0.334 239 Y C 1.421 177.329 175.900 0.013 0.000 1.261 239 Y CA -0.323 57.794 58.100 0.029 0.000 1.560 239 Y CB -0.213 38.262 38.460 0.025 0.000 1.253 239 Y HN 0.161 nan 8.280 nan 0.000 0.582 240 E N 4.437 124.695 120.200 0.097 0.000 2.385 240 E HA 0.399 4.752 4.350 0.004 0.000 0.254 240 E C -2.680 173.994 176.600 0.122 0.000 1.228 240 E CA -2.304 54.146 56.400 0.082 0.000 0.956 240 E CB -0.005 29.721 29.700 0.043 0.000 1.116 240 E HN 0.248 nan 8.360 nan 0.000 0.507 241 P HA 0.006 nan 4.420 nan 0.000 0.267 241 P C -0.841 176.640 177.300 0.302 0.000 1.205 241 P CA -0.128 63.080 63.100 0.181 0.000 0.765 241 P CB 0.289 32.079 31.700 0.149 0.000 0.828 242 L N 5.187 126.626 121.223 0.359 0.000 2.389 242 L HA 0.203 4.545 4.340 0.004 0.000 0.265 242 L C 0.751 177.846 176.870 0.375 0.000 1.167 242 L CA 0.041 55.167 54.840 0.476 0.000 1.045 242 L CB -1.093 41.220 42.059 0.424 0.000 1.351 242 L HN 0.402 nan 8.230 nan 0.000 0.419 243 T N 0.221 114.975 114.554 0.334 0.000 2.589 243 T HA -0.060 4.292 4.350 0.004 0.000 0.342 243 T C 0.820 175.481 174.700 -0.065 0.000 1.044 243 T CA 0.509 62.579 62.100 -0.050 0.000 1.020 243 T CB 0.391 69.035 68.868 -0.374 0.000 1.070 243 T HN 0.566 nan 8.240 nan 0.000 0.524 244 Q N -0.562 119.186 119.800 -0.086 0.000 2.398 244 Q HA 0.032 4.374 4.340 0.004 0.000 0.204 244 Q C 1.728 177.685 176.000 -0.072 0.000 0.932 244 Q CA 1.172 56.951 55.803 -0.040 0.000 0.916 244 Q CB -0.395 28.331 28.738 -0.020 0.000 1.024 244 Q HN 0.788 nan 8.270 nan 0.000 0.504 245 D N -1.252 119.040 120.400 -0.180 0.000 2.289 245 D HA -0.126 4.516 4.640 0.004 0.000 0.207 245 D C 0.982 177.230 176.300 -0.087 0.000 0.966 245 D CA 0.635 54.546 54.000 -0.148 0.000 0.868 245 D CB 0.310 41.002 40.800 -0.179 0.000 0.943 245 D HN 0.409 nan 8.370 nan 0.000 0.514 246 H N 0.056 119.151 119.070 0.042 0.000 2.372 246 H HA -0.015 4.543 4.556 0.003 0.000 0.301 246 H C 2.478 177.823 175.328 0.027 0.000 1.065 246 H CA 0.495 56.568 56.048 0.041 0.000 1.364 246 H CB -0.475 29.324 29.762 0.062 0.000 1.406 246 H HN 0.014 nan 8.280 nan 0.000 0.521 247 V N 1.760 121.751 119.914 0.127 0.000 2.220 247 V HA -0.320 3.803 4.120 0.004 0.000 0.250 247 V C 2.457 178.576 176.094 0.041 0.000 1.056 247 V CA 2.410 64.754 62.300 0.073 0.000 1.016 247 V CB -0.594 31.259 31.823 0.050 0.000 0.639 247 V HN 0.368 nan 8.190 nan 0.000 0.446 248 D N -0.082 120.333 120.400 0.026 0.000 2.126 248 D HA -0.212 4.431 4.640 0.004 0.000 0.190 248 D C 1.933 178.238 176.300 0.009 0.000 1.001 248 D CA 2.052 56.059 54.000 0.012 0.000 0.841 248 D CB -0.297 40.507 40.800 0.007 0.000 0.949 248 D HN 0.473 nan 8.370 nan 0.000 0.446 249 I N -0.075 120.513 120.570 0.029 0.000 2.163 249 I HA -0.253 3.920 4.170 0.004 0.000 0.243 249 I C 2.369 178.474 176.117 -0.020 0.000 1.085 249 I CA 0.725 62.041 61.300 0.027 0.000 1.347 249 I CB -0.273 37.773 38.000 0.077 0.000 1.044 249 I HN 0.097 nan 8.210 nan 0.000 0.408 250 L N 0.765 121.976 121.223 -0.021 0.000 2.633 250 L HA -0.089 4.253 4.340 0.004 0.000 0.235 250 L C 2.438 179.221 176.870 -0.145 0.000 1.163 250 L CA 0.551 55.322 54.840 -0.114 0.000 0.859 250 L CB -0.887 41.140 42.059 -0.054 0.000 0.973 250 L HN 0.316 nan 8.230 nan 0.000 0.451 251 G N 1.229 109.987 108.800 -0.071 0.000 2.545 251 G HA2 -0.246 3.717 3.960 0.004 0.000 0.217 251 G HA3 -0.246 3.717 3.960 0.004 0.000 0.217 251 G C -0.650 174.198 174.900 -0.088 0.000 1.218 251 G CA 0.786 45.852 45.100 -0.057 0.000 0.787 251 G HN 0.302 nan 8.290 nan 0.000 0.571 252 P HA -0.094 nan 4.420 nan 0.000 0.215 252 P C 2.141 179.354 177.300 -0.145 0.000 1.157 252 P CA 0.903 63.937 63.100 -0.109 0.000 0.874 252 P CB -0.157 31.476 31.700 -0.111 0.000 0.790 253 L N -1.246 119.825 121.223 -0.252 0.000 2.046 253 L HA -0.181 4.162 4.340 0.004 0.000 0.208 253 L C 2.608 179.328 176.870 -0.250 0.000 1.077 253 L CA 1.635 56.258 54.840 -0.361 0.000 0.747 253 L CB -1.139 40.420 42.059 -0.832 0.000 0.896 253 L HN 0.094 nan 8.230 nan 0.000 0.432 254 S N 0.149 115.704 115.700 -0.242 0.000 2.392 254 S HA -0.316 4.157 4.470 0.004 0.000 0.225 254 S C 2.153 176.800 174.600 0.078 0.000 1.041 254 S CA 1.802 60.029 58.200 0.045 0.000 1.100 254 S CB -0.298 62.918 63.200 0.025 0.000 1.029 254 S HN 0.453 nan 8.310 nan 0.000 0.424 255 A N 0.846 123.675 122.820 0.015 0.000 1.986 255 A HA -0.212 4.110 4.320 0.004 0.000 0.220 255 A C 2.202 179.802 177.584 0.026 0.000 1.171 255 A CA 2.082 54.130 52.037 0.019 0.000 0.640 255 A CB -0.925 18.069 19.000 -0.009 0.000 0.811 255 A HN 0.798 nan 8.150 nan 0.000 0.451 256 Q N -0.534 119.275 119.800 0.015 0.000 1.941 256 Q HA -0.149 4.193 4.340 0.004 0.000 0.201 256 Q C 2.062 178.109 176.000 0.079 0.000 0.982 256 Q CA 2.300 58.113 55.803 0.017 0.000 0.839 256 Q CB -0.347 28.387 28.738 -0.006 0.000 0.904 256 Q HN 0.719 nan 8.270 nan 0.000 0.427 257 T N -2.632 112.002 114.554 0.133 0.000 3.155 257 T HA 0.093 4.445 4.350 0.004 0.000 0.264 257 T C 1.272 176.031 174.700 0.099 0.000 1.160 257 T CA 0.771 62.953 62.100 0.137 0.000 1.075 257 T CB -0.407 68.579 68.868 0.197 0.000 0.921 257 T HN 0.669 nan 8.240 nan 0.000 0.533 258 G N 1.171 110.031 108.800 0.100 0.000 2.196 258 G HA2 -0.278 3.684 3.960 0.004 0.000 0.268 258 G HA3 -0.278 3.684 3.960 0.004 0.000 0.268 258 G C 0.135 175.070 174.900 0.058 0.000 0.975 258 G CA 0.474 45.617 45.100 0.072 0.000 0.648 258 G HN 0.682 nan 8.290 nan 0.000 0.538 259 I N 1.231 121.848 120.570 0.078 0.000 2.499 259 I HA 0.568 4.740 4.170 0.004 0.000 0.296 259 I C 0.876 177.054 176.117 0.102 0.000 0.992 259 I CA -0.395 60.932 61.300 0.045 0.000 1.297 259 I CB 1.647 39.617 38.000 -0.050 0.000 1.410 259 I HN 0.235 nan 8.210 nan 0.000 0.507 260 A N 4.700 127.557 122.820 0.062 0.000 2.310 260 A HA 0.396 4.719 4.320 0.004 0.000 0.299 260 A C 0.999 178.634 177.584 0.085 0.000 1.147 260 A CA -0.570 51.511 52.037 0.073 0.000 0.818 260 A CB 1.059 20.085 19.000 0.042 0.000 1.096 260 A HN 0.621 nan 8.150 nan 0.000 0.495 261 V N 2.831 122.807 119.914 0.103 0.000 2.278 261 V HA -0.302 3.820 4.120 0.004 0.000 0.251 261 V C 2.440 178.535 176.094 0.000 0.000 1.062 261 V CA 2.453 64.807 62.300 0.090 0.000 1.038 261 V CB -1.110 30.751 31.823 0.063 0.000 0.646 261 V HN 0.856 nan 8.190 nan 0.000 0.447 262 L N -0.263 120.960 121.223 -0.000 0.000 2.042 262 L HA -0.226 4.117 4.340 0.004 0.000 0.210 262 L C 2.321 179.174 176.870 -0.029 0.000 1.076 262 L CA 1.909 56.736 54.840 -0.022 0.000 0.749 262 L CB -0.741 41.325 42.059 0.012 0.000 0.893 262 L HN 0.432 nan 8.230 nan 0.000 0.432 263 D N -0.703 119.695 120.400 -0.004 0.000 2.312 263 D HA -0.151 4.491 4.640 0.004 0.000 0.211 263 D C 2.021 178.305 176.300 -0.028 0.000 0.964 263 D CA 0.909 54.912 54.000 0.005 0.000 0.877 263 D CB 0.279 41.083 40.800 0.006 0.000 0.924 263 D HN 0.265 nan 8.370 nan 0.000 0.515 264 M N 0.387 119.951 119.600 -0.061 0.000 2.216 264 M HA -0.048 4.434 4.480 0.004 0.000 0.264 264 M C 2.155 178.365 176.300 -0.151 0.000 1.080 264 M CA 1.240 56.479 55.300 -0.102 0.000 1.153 264 M CB -0.539 32.005 32.600 -0.094 0.000 1.356 264 M HN -0.043 nan 8.290 nan 0.000 0.432 265 C N 0.448 119.584 119.300 -0.273 0.000 2.413 265 C HA -0.095 4.368 4.460 0.004 0.000 0.276 265 C C 2.856 177.665 174.990 -0.302 0.000 1.248 265 C CA 1.087 59.719 59.018 -0.643 0.000 1.742 265 C CB -1.861 25.249 27.740 -1.049 0.000 2.017 265 C HN 0.708 nan 8.230 nan 0.000 0.481 266 A N 0.356 123.117 122.820 -0.099 0.000 2.024 266 A HA 0.062 4.384 4.320 0.004 0.000 0.220 266 A C 2.296 179.956 177.584 0.127 0.000 1.164 266 A CA 1.979 54.059 52.037 0.071 0.000 0.643 266 A CB -0.662 18.407 19.000 0.116 0.000 0.806 266 A HN 0.620 nan 8.150 nan 0.000 0.451 267 A N -0.749 122.109 122.820 0.063 0.000 2.066 267 A HA 0.129 4.451 4.320 0.004 0.000 0.218 267 A C 2.097 179.706 177.584 0.041 0.000 1.157 267 A CA 1.207 53.298 52.037 0.091 0.000 0.670 267 A CB -0.400 18.665 19.000 0.109 0.000 0.804 267 A HN 0.586 nan 8.150 nan 0.000 0.453 268 L N -1.038 120.180 121.223 -0.009 0.000 2.095 268 L HA -0.029 4.313 4.340 0.004 0.000 0.204 268 L C 2.369 179.236 176.870 -0.005 0.000 1.080 268 L CA 1.371 56.192 54.840 -0.033 0.000 0.759 268 L CB -0.240 41.825 42.059 0.010 0.000 0.914 268 L HN 0.218 nan 8.230 nan 0.000 0.439 269 K N 0.323 120.784 120.400 0.102 0.000 2.281 269 K HA -0.202 4.120 4.320 0.004 0.000 0.203 269 K C 1.537 178.136 176.600 -0.002 0.000 1.046 269 K CA 1.288 57.596 56.287 0.035 0.000 0.938 269 K CB -0.014 32.558 32.500 0.120 0.000 0.737 269 K HN 0.413 nan 8.250 nan 0.000 0.458 270 E N 0.244 120.487 120.200 0.070 0.000 2.481 270 E HA -0.003 4.349 4.350 0.004 0.000 0.195 270 E C 1.706 178.351 176.600 0.074 0.000 1.047 270 E CA 0.196 56.664 56.400 0.113 0.000 0.867 270 E CB 0.199 30.030 29.700 0.218 0.000 0.858 270 E HN 0.347 nan 8.360 nan 0.000 0.513 271 L N -0.312 120.905 121.223 -0.009 0.000 2.416 271 L HA 0.110 4.452 4.340 0.004 0.000 0.216 271 L C 1.389 178.196 176.870 -0.105 0.000 1.098 271 L CA 0.249 55.076 54.840 -0.022 0.000 0.840 271 L CB 0.130 42.136 42.059 -0.088 0.000 0.981 271 L HN -0.015 nan 8.230 nan 0.000 0.462 272 L N 0.610 121.689 121.223 -0.240 0.000 3.001 272 L HA 0.132 4.475 4.340 0.004 0.000 0.234 272 L C 0.958 177.731 176.870 -0.162 0.000 1.321 272 L CA 0.063 54.647 54.840 -0.427 0.000 1.138 272 L CB -0.097 41.291 42.059 -1.119 0.000 1.503 272 L HN 0.237 nan 8.230 nan 0.000 0.487 273 Q N -0.301 119.478 119.800 -0.035 0.000 2.046 273 Q HA 0.128 4.470 4.340 0.004 0.000 0.226 273 Q C 0.376 176.411 176.000 0.058 0.000 0.755 273 Q CA 0.528 56.355 55.803 0.040 0.000 0.924 273 Q CB 0.623 29.399 28.738 0.063 0.000 1.188 273 Q HN 0.391 nan 8.270 nan 0.000 0.450 274 N N -1.470 117.263 118.700 0.055 0.000 2.621 274 N HA 0.050 4.792 4.740 0.004 0.000 0.369 274 N C -0.260 175.308 175.510 0.097 0.000 0.709 274 N CA 1.620 54.713 53.050 0.070 0.000 1.974 274 N CB -0.803 37.728 38.487 0.072 0.000 1.260 274 N HN 0.538 nan 8.380 nan 0.000 1.899 275 G N 1.216 110.111 108.800 0.159 0.000 2.221 275 G HA2 -0.277 3.686 3.960 0.004 0.000 0.265 275 G HA3 -0.277 3.686 3.960 0.004 0.000 0.265 275 G C 0.503 175.523 174.900 0.199 0.000 1.041 275 G CA 0.986 46.251 45.100 0.275 0.000 0.807 275 G HN 0.366 nan 8.290 nan 0.000 0.502 276 M N -0.216 119.436 119.600 0.086 0.000 1.712 276 M HA 0.121 4.603 4.480 0.004 0.000 0.092 276 M C 1.823 178.129 176.300 0.009 0.000 0.945 276 M CA 0.323 55.646 55.300 0.039 0.000 0.612 276 M CB -0.880 31.721 32.600 0.001 0.000 0.611 276 M HN 0.350 nan 8.290 nan 0.000 0.323 277 N N -0.678 118.003 118.700 -0.032 0.000 2.226 277 N HA 0.055 4.797 4.740 0.004 0.000 0.250 277 N C 1.153 176.564 175.510 -0.166 0.000 1.276 277 N CA 1.294 54.313 53.050 -0.052 0.000 0.924 277 N CB -0.304 38.163 38.487 -0.032 0.000 1.162 277 N HN 0.671 nan 8.380 nan 0.000 0.416 278 G N 0.331 109.038 108.800 -0.154 0.000 2.530 278 G HA2 -0.318 3.644 3.960 0.004 0.000 0.247 278 G HA3 -0.318 3.644 3.960 0.004 0.000 0.247 278 G C 1.151 175.887 174.900 -0.272 0.000 1.067 278 G CA 1.483 46.451 45.100 -0.220 0.000 0.650 278 G HN 0.686 nan 8.290 nan 0.000 0.531 279 R N -0.621 119.694 120.500 -0.307 0.000 2.258 279 R HA 0.230 4.572 4.340 0.004 0.000 0.188 279 R C 1.308 177.627 176.300 0.032 0.000 0.793 279 R CA 2.040 58.005 56.100 -0.225 0.000 1.301 279 R CB -0.660 29.318 30.300 -0.536 0.000 1.582 279 R HN 1.709 nan 8.270 nan 0.000 0.448 280 T N -1.093 113.494 114.554 0.054 0.000 0.555 280 T HA -0.272 4.081 4.350 0.004 0.000 0.772 280 T C -0.030 174.954 174.700 0.473 0.000 0.991 280 T CA 1.099 63.351 62.100 0.254 0.000 4.066 280 T CB -0.943 68.021 68.868 0.159 0.000 2.298 280 T HN 0.091 nan 8.240 nan 0.000 0.398 281 I N 0.998 121.743 120.570 0.291 0.000 2.563 281 I HA 0.430 4.602 4.170 0.004 0.000 0.281 281 I C 0.250 176.343 176.117 -0.039 0.000 1.110 281 I CA -0.633 60.727 61.300 0.100 0.000 1.073 281 I CB 1.648 39.598 38.000 -0.083 0.000 1.215 281 I HN 0.866 nan 8.210 nan 0.000 0.460 282 L N 5.325 126.519 121.223 -0.048 0.000 3.660 282 L HA -0.316 4.026 4.340 0.004 0.000 0.440 282 L C 1.449 178.377 176.870 0.097 0.000 1.262 282 L CA 1.393 56.212 54.840 -0.035 0.000 0.837 282 L CB -2.181 39.756 42.059 -0.204 0.000 1.689 282 L HN 1.141 nan 8.230 nan 0.000 0.890 283 G N -0.722 108.145 108.800 0.111 0.000 5.229 283 G HA2 -0.402 3.561 3.960 0.004 0.000 0.250 283 G HA3 -0.402 3.561 3.960 0.004 0.000 0.250 283 G C 0.484 175.483 174.900 0.164 0.000 1.380 283 G CA 0.907 46.080 45.100 0.121 0.000 0.933 283 G HN 1.060 nan 8.290 nan 0.000 0.731 284 S N 1.649 117.488 115.700 0.231 0.000 3.545 284 S HA 0.166 4.638 4.470 0.004 0.000 0.421 284 S C 1.655 176.389 174.600 0.223 0.000 1.160 284 S CA 1.523 59.866 58.200 0.238 0.000 1.002 284 S CB 0.154 63.583 63.200 0.382 0.000 0.703 284 S HN 0.860 nan 8.310 nan 0.000 0.505 285 T N 6.168 120.799 114.554 0.128 0.000 2.995 285 T HA 0.037 4.389 4.350 0.004 0.000 0.269 285 T C 1.264 176.034 174.700 0.118 0.000 1.091 285 T CA 1.383 63.552 62.100 0.114 0.000 1.128 285 T CB -0.318 68.590 68.868 0.067 0.000 0.891 285 T HN 0.753 nan 8.240 nan 0.000 0.492 286 I N -1.920 118.698 120.570 0.080 0.000 5.339 286 I HA 0.540 4.712 4.170 0.004 0.000 0.166 286 I C -0.538 175.592 176.117 0.021 0.000 1.188 286 I CA -1.080 60.242 61.300 0.037 0.000 1.788 286 I CB 0.389 38.367 38.000 -0.036 0.000 1.416 286 I HN -0.160 nan 8.210 nan 0.000 0.520 287 L N 0.786 121.907 121.223 -0.169 0.000 2.505 287 L HA 0.376 4.718 4.340 0.004 0.000 0.266 287 L C -1.096 175.317 176.870 -0.763 0.000 0.954 287 L CA -0.555 54.056 54.840 -0.382 0.000 0.852 287 L CB 2.024 44.097 42.059 0.024 0.000 1.282 287 L HN 0.476 nan 8.230 nan 0.000 0.403 288 E N 1.738 120.922 120.200 -1.694 0.000 2.299 288 E HA 0.046 4.399 4.350 0.004 0.000 0.272 288 E C 0.150 176.384 176.600 -0.611 0.000 1.043 288 E CA 0.042 55.693 56.400 -1.250 0.000 0.895 288 E CB 0.842 29.413 29.700 -1.882 0.000 1.011 288 E HN 0.545 nan 8.360 nan 0.000 0.432 289 D N 2.977 123.147 120.400 -0.384 0.000 2.366 289 D HA -0.057 4.586 4.640 0.004 0.000 0.205 289 D C 0.104 176.312 176.300 -0.153 0.000 1.022 289 D CA 0.324 54.181 54.000 -0.238 0.000 0.868 289 D CB 0.054 40.699 40.800 -0.259 0.000 0.953 289 D HN 0.531 nan 8.370 nan 0.000 0.514 290 E N -0.331 119.777 120.200 -0.154 0.000 2.349 290 E HA 0.179 4.531 4.350 0.004 0.000 0.201 290 E C -0.789 175.871 176.600 0.099 0.000 1.087 290 E CA -0.319 56.036 56.400 -0.075 0.000 1.128 290 E CB 0.031 29.655 29.700 -0.127 0.000 1.188 290 E HN 0.273 nan 8.360 nan 0.000 0.445 291 F N 2.054 121.953 119.950 -0.085 0.000 2.434 291 F HA 0.142 4.671 4.527 0.003 0.000 0.355 291 F C 0.631 176.459 175.800 0.047 0.000 1.115 291 F CA -1.013 56.996 58.000 0.015 0.000 1.010 291 F CB 1.065 40.127 39.000 0.102 0.000 1.234 291 F HN -0.081 nan 8.300 nan 0.000 0.439 292 T N 2.545 117.117 114.554 0.029 0.000 2.868 292 T HA 0.217 4.569 4.350 0.004 0.000 0.292 292 T C -2.020 172.658 174.700 -0.038 0.000 1.028 292 T CA -1.507 60.589 62.100 -0.007 0.000 1.059 292 T CB 1.453 70.316 68.868 -0.008 0.000 0.991 292 T HN 0.278 nan 8.240 nan 0.000 0.531 293 P HA -0.111 nan 4.420 nan 0.000 0.213 293 P C 1.338 178.655 177.300 0.028 0.000 1.170 293 P CA 0.754 63.850 63.100 -0.006 0.000 0.902 293 P CB -0.191 31.507 31.700 -0.003 0.000 0.789 294 F N 1.213 121.109 119.950 -0.090 0.000 2.063 294 F HA -0.292 4.238 4.527 0.005 0.000 0.298 294 F C 1.802 177.529 175.800 -0.123 0.000 1.105 294 F CA 1.856 59.809 58.000 -0.078 0.000 1.215 294 F CB -1.181 37.798 39.000 -0.035 0.000 0.972 294 F HN -0.104 nan 8.300 nan 0.000 0.483 295 D N 0.098 120.665 120.400 0.278 0.000 2.116 295 D HA -0.185 4.457 4.640 0.004 0.000 0.193 295 D C 2.539 178.719 176.300 -0.200 0.000 0.998 295 D CA 2.031 56.021 54.000 -0.016 0.000 0.836 295 D CB -0.593 39.971 40.800 -0.393 0.000 0.951 295 D HN 0.301 nan 8.370 nan 0.000 0.449 296 V N 0.879 120.645 119.914 -0.247 0.000 2.295 296 V HA -0.214 3.909 4.120 0.004 0.000 0.246 296 V C 2.727 178.829 176.094 0.014 0.000 1.049 296 V CA 1.010 63.306 62.300 -0.007 0.000 1.024 296 V CB -0.471 31.381 31.823 0.049 0.000 0.648 296 V HN 0.031 nan 8.190 nan 0.000 0.447 297 V N 0.232 120.105 119.914 -0.068 0.000 2.231 297 V HA -0.354 3.768 4.120 0.004 0.000 0.248 297 V C 2.455 178.450 176.094 -0.166 0.000 1.054 297 V CA 2.611 64.834 62.300 -0.129 0.000 1.015 297 V CB -0.867 30.831 31.823 -0.209 0.000 0.638 297 V HN 0.551 nan 8.190 nan 0.000 0.444 298 R N 0.216 120.589 120.500 -0.212 0.000 2.326 298 R HA -0.222 4.120 4.340 0.004 0.000 0.216 298 R C 1.261 177.473 176.300 -0.146 0.000 1.064 298 R CA 1.770 57.755 56.100 -0.192 0.000 0.827 298 R CB -0.552 29.716 30.300 -0.054 0.000 0.809 298 R HN 0.607 nan 8.270 nan 0.000 0.430 299 Q N -0.401 119.325 119.800 -0.123 0.000 2.414 299 Q HA -0.009 4.333 4.340 0.004 0.000 0.288 299 Q C 0.331 176.163 176.000 -0.280 0.000 1.086 299 Q CA 0.724 56.411 55.803 -0.194 0.000 0.943 299 Q CB 0.173 28.797 28.738 -0.189 0.000 1.282 299 Q HN 0.751 nan 8.270 nan 0.000 0.438 300 C N 0.674 119.777 119.300 -0.328 0.000 3.165 300 C HA -0.126 4.336 4.460 0.004 0.000 0.279 300 C C 0.338 175.235 174.990 -0.156 0.000 1.188 300 C CA -0.074 58.773 59.018 -0.284 0.000 2.448 300 C CB -2.800 24.678 27.740 -0.437 0.000 1.516 300 C HN 0.799 nan 8.230 nan 0.000 0.491 301 S N 2.509 118.130 115.700 -0.132 0.000 2.414 301 S HA 0.569 5.042 4.470 0.004 0.000 0.290 301 S C 0.692 175.238 174.600 -0.091 0.000 1.160 301 S CA 0.437 58.571 58.200 -0.111 0.000 1.069 301 S CB 0.853 63.988 63.200 -0.108 0.000 1.012 301 S HN 2.205 nan 8.310 nan 0.000 0.510 302 G N 1.914 110.664 108.800 -0.083 0.000 2.491 302 G HA2 0.661 4.624 3.960 0.004 0.000 0.327 302 G HA3 0.661 4.624 3.960 0.004 0.000 0.327 302 G C -0.040 174.784 174.900 -0.126 0.000 1.189 302 G CA -0.517 44.536 45.100 -0.077 0.000 0.956 302 G HN 1.272 nan 8.290 nan 0.000 0.491 303 V N -2.541 117.260 119.914 -0.188 0.000 3.302 303 V HA 0.920 5.042 4.120 0.004 0.000 0.316 303 V C -0.103 175.756 176.094 -0.391 0.000 1.111 303 V CA -0.746 61.363 62.300 -0.318 0.000 1.029 303 V CB 1.606 33.152 31.823 -0.460 0.000 1.170 303 V HN 0.698 nan 8.190 nan 0.000 0.452 304 T N 1.533 115.814 114.554 -0.456 0.000 2.890 304 T HA 0.614 4.967 4.350 0.004 0.000 0.295 304 T C -0.931 173.526 174.700 -0.406 0.000 0.993 304 T CA 0.125 62.029 62.100 -0.327 0.000 0.979 304 T CB 0.691 69.463 68.868 -0.160 0.000 0.967 304 T HN 0.476 nan 8.240 nan 0.000 0.441 305 F N 2.435 122.382 119.950 -0.006 0.000 2.404 305 F HA 0.443 4.973 4.527 0.004 0.000 0.345 305 F C 1.159 176.956 175.800 -0.005 0.000 1.110 305 F CA -0.663 57.333 58.000 -0.006 0.000 1.130 305 F CB 1.008 40.005 39.000 -0.006 0.000 1.129 305 F HN 0.391 nan 8.300 nan 0.000 0.500 306 Q N 0.000 119.888 119.800 0.147 0.000 2.315 306 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 306 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 306 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481