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 2yy4_1_B 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 S 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 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 G N -0.038 108.797 108.800 0.058 0.000 2.650 2 G HA2 0.333 4.288 3.960 -0.009 0.000 0.686 2 G HA3 0.333 4.288 3.960 -0.009 0.000 0.686 2 G C -1.530 173.475 174.900 0.174 0.000 1.205 2 G CA -0.504 44.648 45.100 0.087 0.000 0.781 2 G HN 1.513 nan 8.290 nan 0.000 0.648 3 F N 2.611 122.546 119.950 -0.026 0.000 2.722 3 F HA 0.745 5.268 4.527 -0.007 0.000 0.336 3 F C -0.132 175.684 175.800 0.027 0.000 1.216 3 F CA -0.792 57.183 58.000 -0.042 0.000 1.065 3 F CB 1.272 40.199 39.000 -0.123 0.000 1.325 3 F HN 0.798 nan 8.300 nan 0.000 0.524 4 R N 3.624 123.898 120.500 -0.377 0.000 2.799 4 R HA 0.427 4.762 4.340 -0.009 0.000 0.270 4 R C -1.342 174.866 176.300 -0.152 0.000 1.010 4 R CA -1.403 54.598 56.100 -0.164 0.000 0.916 4 R CB 2.054 32.315 30.300 -0.065 0.000 1.228 4 R HN 0.519 nan 8.270 nan 0.000 0.469 5 K N 2.422 122.821 120.400 -0.002 0.000 2.349 5 K HA 0.218 4.533 4.320 -0.009 0.000 0.289 5 K C -0.105 176.409 176.600 -0.142 0.000 1.064 5 K CA 0.168 56.380 56.287 -0.124 0.000 0.947 5 K CB 0.552 32.904 32.500 -0.248 0.000 1.007 5 K HN 0.472 nan 8.250 nan 0.000 0.478 6 M N 1.152 120.649 119.600 -0.171 0.000 2.465 6 M HA 0.622 5.096 4.480 -0.009 0.000 0.316 6 M C -0.907 175.252 176.300 -0.234 0.000 1.121 6 M CA -0.834 54.364 55.300 -0.170 0.000 0.934 6 M CB 2.119 34.625 32.600 -0.158 0.000 1.692 6 M HN 0.405 nan 8.290 nan 0.000 0.444 7 A N 2.329 125.040 122.820 -0.183 0.000 2.269 7 A HA 0.831 5.146 4.320 -0.009 0.000 0.319 7 A C -0.919 176.568 177.584 -0.161 0.000 1.110 7 A CA -0.594 51.328 52.037 -0.191 0.000 0.847 7 A CB 0.477 19.412 19.000 -0.108 0.000 1.161 7 A HN 0.772 nan 8.150 nan 0.000 0.497 8 F N 0.271 120.185 119.950 -0.061 0.000 2.406 8 F HA 0.373 4.894 4.527 -0.010 0.000 0.327 8 F C -1.705 174.190 175.800 0.157 0.000 1.153 8 F CA -1.361 56.674 58.000 0.058 0.000 1.218 8 F CB 0.218 39.280 39.000 0.103 0.000 1.215 8 F HN 0.281 nan 8.300 nan 0.000 0.570 9 P HA 0.027 nan 4.420 nan 0.000 0.267 9 P C 0.062 177.519 177.300 0.262 0.000 1.209 9 P CA 0.248 63.484 63.100 0.225 0.000 0.763 9 P CB 0.635 32.431 31.700 0.160 0.000 0.816 10 S N 1.508 117.333 115.700 0.209 0.000 2.558 10 S HA 0.021 4.486 4.470 -0.009 0.000 0.217 10 S C 2.129 176.702 174.600 -0.045 0.000 0.975 10 S CA 0.437 58.697 58.200 0.100 0.000 0.912 10 S CB -0.875 62.436 63.200 0.186 0.000 0.776 10 S HN 0.477 nan 8.310 nan 0.000 0.526 11 G N 2.559 111.361 108.800 0.004 0.000 2.547 11 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.221 11 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.221 11 G C 1.463 176.331 174.900 -0.054 0.000 1.140 11 G CA 1.152 46.244 45.100 -0.013 0.000 0.760 11 G HN 0.572 nan 8.290 nan 0.000 0.583 12 K N -0.519 119.830 120.400 -0.085 0.000 2.209 12 K HA 0.028 4.343 4.320 -0.009 0.000 0.204 12 K C 2.483 179.003 176.600 -0.134 0.000 1.048 12 K CA 0.936 57.162 56.287 -0.102 0.000 0.940 12 K CB -0.022 32.410 32.500 -0.114 0.000 0.729 12 K HN 0.297 nan 8.250 nan 0.000 0.451 13 V N 0.619 120.383 119.914 -0.250 0.000 2.599 13 V HA -0.104 4.011 4.120 -0.009 0.000 0.245 13 V C 1.691 177.728 176.094 -0.095 0.000 1.046 13 V CA 1.187 63.352 62.300 -0.224 0.000 1.065 13 V CB -0.156 31.308 31.823 -0.599 0.000 0.703 13 V HN 0.247 nan 8.190 nan 0.000 0.464 14 E N 0.932 121.084 120.200 -0.080 0.000 2.130 14 E HA -0.204 4.141 4.350 -0.009 0.000 0.196 14 E C 2.174 178.776 176.600 0.004 0.000 0.998 14 E CA 1.405 57.797 56.400 -0.014 0.000 0.806 14 E CB -0.413 29.290 29.700 0.004 0.000 0.738 14 E HN 0.627 nan 8.360 nan 0.000 0.459 15 G N -0.580 108.212 108.800 -0.012 0.000 2.776 15 G HA2 -0.175 3.780 3.960 -0.009 0.000 0.209 15 G HA3 -0.175 3.780 3.960 -0.009 0.000 0.209 15 G C 1.108 176.002 174.900 -0.009 0.000 1.145 15 G CA 0.461 45.556 45.100 -0.008 0.000 0.791 15 G HN 0.293 nan 8.290 nan 0.000 0.530 16 C N 0.367 119.670 119.300 0.005 0.000 3.183 16 C HA 0.446 4.901 4.460 -0.009 0.000 0.285 16 C C 0.540 175.581 174.990 0.086 0.000 1.313 16 C CA -0.846 58.185 59.018 0.021 0.000 1.711 16 C CB -0.620 27.106 27.740 -0.023 0.000 2.135 16 C HN 0.239 nan 8.230 nan 0.000 0.651 17 M N 2.357 121.999 119.600 0.070 0.000 2.211 17 M HA 0.470 4.945 4.480 -0.009 0.000 0.356 17 M C -0.038 176.316 176.300 0.090 0.000 1.216 17 M CA 0.290 55.625 55.300 0.059 0.000 1.134 17 M CB 0.475 33.096 32.600 0.035 0.000 1.564 17 M HN 0.215 nan 8.290 nan 0.000 0.463 18 V N 0.975 120.922 119.914 0.055 0.000 3.167 18 V HA 0.659 4.774 4.120 -0.009 0.000 0.310 18 V C -1.022 175.063 176.094 -0.016 0.000 1.207 18 V CA -1.039 61.276 62.300 0.025 0.000 1.059 18 V CB 2.149 33.964 31.823 -0.013 0.000 1.079 18 V HN 0.857 nan 8.190 nan 0.000 0.446 19 Q N 0.510 120.292 119.800 -0.030 0.000 2.293 19 Q HA 0.754 5.089 4.340 -0.009 0.000 0.261 19 Q C -1.846 174.128 176.000 -0.044 0.000 0.960 19 Q CA -0.656 55.131 55.803 -0.026 0.000 0.882 19 Q CB 2.158 30.892 28.738 -0.006 0.000 1.275 19 Q HN 0.800 nan 8.270 nan 0.000 0.445 20 V N 3.388 123.280 119.914 -0.036 0.000 2.443 20 V HA 0.401 4.516 4.120 -0.009 0.000 0.293 20 V C -0.538 175.560 176.094 0.007 0.000 1.021 20 V CA -0.598 61.688 62.300 -0.023 0.000 0.848 20 V CB 1.872 33.668 31.823 -0.044 0.000 0.998 20 V HN 0.829 nan 8.190 nan 0.000 0.424 21 T N 3.114 117.680 114.554 0.019 0.000 2.823 21 T HA 0.313 4.658 4.350 -0.009 0.000 0.279 21 T C 0.282 174.986 174.700 0.006 0.000 0.998 21 T CA -0.190 61.917 62.100 0.011 0.000 0.994 21 T CB 1.775 70.641 68.868 -0.004 0.000 0.960 21 T HN 0.820 nan 8.240 nan 0.000 0.448 22 C N 2.023 121.308 119.300 -0.025 0.000 2.683 22 C HA 0.582 5.037 4.460 -0.009 0.000 0.491 22 C C 1.832 176.730 174.990 -0.153 0.000 1.342 22 C CA 0.799 59.738 59.018 -0.131 0.000 2.476 22 C CB -0.458 27.229 27.740 -0.088 0.000 3.150 22 C HN 1.012 nan 8.230 nan 0.000 0.551 23 G N -0.942 107.811 108.800 -0.078 0.000 2.477 23 G HA2 0.280 4.235 3.960 -0.009 0.000 0.197 23 G HA3 0.280 4.235 3.960 -0.009 0.000 0.197 23 G C 0.907 175.784 174.900 -0.039 0.000 1.860 23 G CA 1.262 46.320 45.100 -0.069 0.000 0.714 23 G HN 0.312 nan 8.290 nan 0.000 0.782 24 T N 0.710 115.253 114.554 -0.017 0.000 3.170 24 T HA 0.361 4.706 4.350 -0.009 0.000 0.288 24 T C -0.390 174.318 174.700 0.013 0.000 0.992 24 T CA 0.187 62.285 62.100 -0.003 0.000 0.909 24 T CB 0.043 68.910 68.868 -0.002 0.000 1.133 24 T HN 0.195 nan 8.240 nan 0.000 0.530 25 T N 1.990 116.552 114.554 0.014 0.000 2.779 25 T HA 0.608 4.953 4.350 -0.009 0.000 0.280 25 T C -0.644 174.076 174.700 0.032 0.000 0.987 25 T CA -0.362 61.760 62.100 0.037 0.000 0.966 25 T CB 1.676 70.578 68.868 0.056 0.000 0.933 25 T HN 0.111 nan 8.240 nan 0.000 0.442 26 T N 4.227 118.806 114.554 0.042 0.000 2.876 26 T HA 0.761 5.106 4.350 -0.009 0.000 0.289 26 T C -0.952 173.768 174.700 0.034 0.000 1.014 26 T CA -0.672 61.447 62.100 0.032 0.000 0.986 26 T CB 1.012 69.902 68.868 0.036 0.000 1.021 26 T HN 0.535 nan 8.240 nan 0.000 0.458 27 L N 0.547 121.770 121.223 0.001 0.000 2.828 27 L HA 0.701 5.036 4.340 -0.009 0.000 0.264 27 L C -0.867 175.969 176.870 -0.058 0.000 1.106 27 L CA -1.186 53.638 54.840 -0.027 0.000 0.955 27 L CB 0.613 42.628 42.059 -0.072 0.000 1.558 27 L HN 0.348 nan 8.230 nan 0.000 0.386 28 N N -0.475 118.170 118.700 -0.093 0.000 2.495 28 N HA 0.721 5.456 4.740 -0.009 0.000 0.280 28 N C -0.508 174.931 175.510 -0.117 0.000 1.168 28 N CA 0.066 53.061 53.050 -0.092 0.000 0.978 28 N CB 1.789 40.218 38.487 -0.097 0.000 1.191 28 N HN 0.993 nan 8.380 nan 0.000 0.497 29 G N -0.279 108.468 108.800 -0.089 0.000 2.642 29 G HA2 0.535 4.490 3.960 -0.009 0.000 0.293 29 G HA3 0.535 4.490 3.960 -0.009 0.000 0.293 29 G C -1.667 173.203 174.900 -0.050 0.000 1.341 29 G CA -0.437 44.608 45.100 -0.091 0.000 0.916 29 G HN 0.373 nan 8.290 nan 0.000 0.474 30 L N 0.742 121.945 121.223 -0.034 0.000 2.298 30 L HA 0.689 5.024 4.340 -0.009 0.000 0.284 30 L C -1.381 175.563 176.870 0.123 0.000 1.013 30 L CA -0.950 53.870 54.840 -0.033 0.000 0.824 30 L CB 1.239 43.161 42.059 -0.228 0.000 1.221 30 L HN 0.568 nan 8.230 nan 0.000 0.418 31 W N 8.026 129.273 121.300 -0.089 0.000 2.317 31 W HA 0.569 5.240 4.660 0.019 0.000 0.327 31 W C -1.793 174.689 176.519 -0.062 0.000 1.036 31 W CA -1.307 56.002 57.345 -0.060 0.000 1.419 31 W CB 0.526 29.954 29.460 -0.054 0.000 1.253 31 W HN 0.358 nan 8.180 nan 0.000 0.392 32 L N 8.247 129.527 121.223 0.095 0.000 2.349 32 L HA 0.292 4.627 4.340 -0.009 0.000 0.278 32 L C 0.315 177.197 176.870 0.020 0.000 0.996 32 L CA -0.782 54.005 54.840 -0.089 0.000 0.825 32 L CB 1.644 43.562 42.059 -0.235 0.000 1.243 32 L HN 0.400 nan 8.230 nan 0.000 0.412 33 D N 1.872 122.219 120.400 -0.089 0.000 3.798 33 D HA -0.278 4.357 4.640 -0.009 0.000 0.150 33 D C 0.410 176.776 176.300 0.110 0.000 0.953 33 D CA 2.010 56.008 54.000 -0.003 0.000 1.089 33 D CB -0.323 40.529 40.800 0.086 0.000 0.535 33 D HN 0.944 nan 8.370 nan 0.000 0.563 34 D N -0.052 120.451 120.400 0.171 0.000 2.368 34 D HA 0.198 4.833 4.640 -0.009 0.000 0.218 34 D C -0.248 176.149 176.300 0.160 0.000 1.112 34 D CA 0.092 54.234 54.000 0.236 0.000 0.834 34 D CB 0.067 40.938 40.800 0.119 0.000 0.953 34 D HN 0.164 nan 8.370 nan 0.000 0.505 35 T N 0.004 114.648 114.554 0.151 0.000 2.807 35 T HA 0.476 4.821 4.350 -0.009 0.000 0.279 35 T C -0.491 174.170 174.700 -0.065 0.000 0.993 35 T CA -0.672 61.380 62.100 -0.080 0.000 0.970 35 T CB 2.346 71.032 68.868 -0.303 0.000 0.950 35 T HN -0.159 nan 8.240 nan 0.000 0.441 36 V N 4.303 124.083 119.914 -0.223 0.000 2.328 36 V HA 0.357 4.472 4.120 -0.009 0.000 0.278 36 V C -0.991 174.928 176.094 -0.291 0.000 1.021 36 V CA -0.832 61.367 62.300 -0.169 0.000 0.838 36 V CB 0.085 31.774 31.823 -0.224 0.000 0.999 36 V HN 0.801 nan 8.190 nan 0.000 0.447 37 Y N 4.111 124.330 120.300 -0.136 0.000 2.323 37 Y HA 0.624 5.167 4.550 -0.011 0.000 0.331 37 Y C 0.561 176.328 175.900 -0.222 0.000 1.092 37 Y CA -0.413 57.577 58.100 -0.184 0.000 1.150 37 Y CB 1.547 39.878 38.460 -0.216 0.000 1.200 37 Y HN 0.840 nan 8.280 nan 0.000 0.472 38 C N 2.386 121.621 119.300 -0.109 0.000 3.285 38 C HA 0.639 5.094 4.460 -0.009 0.000 0.325 38 C C -3.102 171.731 174.990 -0.262 0.000 1.304 38 C CA -2.750 56.148 59.018 -0.199 0.000 1.319 38 C CB 1.679 29.304 27.740 -0.192 0.000 1.640 38 C HN 0.533 nan 8.230 nan 0.000 0.477 39 P HA 0.204 nan 4.420 nan 0.000 0.265 39 P C 0.626 177.727 177.300 -0.332 0.000 1.193 39 P CA 0.125 62.924 63.100 -0.501 0.000 0.765 39 P CB 0.422 31.565 31.700 -0.928 0.000 0.823 40 R N 3.696 124.088 120.500 -0.180 0.000 2.280 40 R HA -0.099 4.236 4.340 -0.009 0.000 0.207 40 R C 1.460 177.804 176.300 0.073 0.000 1.043 40 R CA 0.933 56.968 56.100 -0.109 0.000 1.006 40 R CB -0.838 29.332 30.300 -0.216 0.000 0.885 40 R HN 0.614 nan 8.270 nan 0.000 0.467 41 H N -0.188 118.965 119.070 0.138 0.000 2.563 41 H HA 0.049 4.601 4.556 -0.008 0.000 0.272 41 H C 1.430 176.860 175.328 0.170 0.000 1.005 41 H CA 0.561 56.780 56.048 0.285 0.000 1.171 41 H CB 0.118 30.039 29.762 0.265 0.000 1.351 41 H HN 0.154 nan 8.280 nan 0.000 0.602 42 V N 2.266 122.192 119.914 0.020 0.000 3.141 42 V HA -0.131 3.984 4.120 -0.009 0.000 0.265 42 V C 2.108 178.276 176.094 0.122 0.000 1.126 42 V CA 1.039 63.370 62.300 0.052 0.000 1.141 42 V CB -0.699 31.124 31.823 -0.000 0.000 0.743 42 V HN 0.622 nan 8.190 nan 0.000 0.492 43 I N -2.528 118.150 120.570 0.180 0.000 3.728 43 I HA 0.193 4.358 4.170 -0.009 0.000 0.307 43 I C 0.886 177.058 176.117 0.092 0.000 1.276 43 I CA -0.191 61.193 61.300 0.139 0.000 1.285 43 I CB -0.703 37.418 38.000 0.202 0.000 1.038 43 I HN 0.149 nan 8.210 nan 0.000 0.445 44 C N 0.620 119.998 119.300 0.129 0.000 2.362 44 C HA 0.619 5.074 4.460 -0.009 0.000 0.363 44 C C 0.718 175.737 174.990 0.048 0.000 1.220 44 C CA -0.132 58.922 59.018 0.060 0.000 2.379 44 C CB 1.197 28.979 27.740 0.069 0.000 2.351 44 C HN 0.400 nan 8.230 nan 0.000 0.582 45 T N -0.106 114.455 114.554 0.013 0.000 2.887 45 T HA 0.504 4.849 4.350 -0.009 0.000 0.288 45 T C 0.968 175.672 174.700 0.006 0.000 1.021 45 T CA 0.315 62.422 62.100 0.012 0.000 1.000 45 T CB 1.464 70.330 68.868 -0.005 0.000 1.034 45 T HN 0.877 nan 8.240 nan 0.000 0.467 46 A N 2.648 125.474 122.820 0.010 0.000 1.968 46 A HA -0.289 4.026 4.320 -0.009 0.000 0.227 46 A C 1.907 179.486 177.584 -0.009 0.000 1.381 46 A CA 3.125 55.164 52.037 0.003 0.000 0.697 46 A CB -1.041 17.962 19.000 0.005 0.000 0.836 46 A HN 1.002 nan 8.150 nan 0.000 0.497 47 E N -0.140 120.052 120.200 -0.014 0.000 2.106 47 E HA -0.171 4.174 4.350 -0.009 0.000 0.192 47 E C 1.270 177.849 176.600 -0.034 0.000 0.984 47 E CA 1.477 57.865 56.400 -0.021 0.000 0.806 47 E CB -0.408 29.279 29.700 -0.021 0.000 0.750 47 E HN 0.590 nan 8.360 nan 0.000 0.458 48 D N 0.894 121.270 120.400 -0.039 0.000 2.088 48 D HA -0.184 4.451 4.640 -0.009 0.000 0.191 48 D C 1.590 177.850 176.300 -0.066 0.000 0.992 48 D CA 1.515 55.474 54.000 -0.068 0.000 0.831 48 D CB -0.529 40.231 40.800 -0.067 0.000 0.973 48 D HN 0.223 nan 8.370 nan 0.000 0.447 49 M N 0.936 120.519 119.600 -0.028 0.000 2.856 49 M HA -0.094 4.381 4.480 -0.009 0.000 0.229 49 M C 1.210 177.498 176.300 -0.021 0.000 0.984 49 M CA 0.291 55.583 55.300 -0.014 0.000 1.096 49 M CB -0.034 32.561 32.600 -0.010 0.000 1.424 49 M HN 0.125 nan 8.290 nan 0.000 0.567 50 L N -0.982 120.222 121.223 -0.032 0.000 2.575 50 L HA 0.283 4.618 4.340 -0.009 0.000 0.188 50 L C 0.150 177.003 176.870 -0.028 0.000 1.290 50 L CA 0.810 55.635 54.840 -0.026 0.000 2.165 50 L CB -0.759 41.285 42.059 -0.024 0.000 1.984 50 L HN -0.012 nan 8.230 nan 0.000 1.006 51 N N 2.140 120.819 118.700 -0.036 0.000 2.801 51 N HA 0.408 5.143 4.740 -0.009 0.000 0.235 51 N C -2.531 172.934 175.510 -0.076 0.000 1.069 51 N CA -1.711 51.317 53.050 -0.037 0.000 0.946 51 N CB 0.368 38.840 38.487 -0.025 0.000 1.212 51 N HN 0.374 nan 8.380 nan 0.000 0.509 52 P HA 0.252 nan 4.420 nan 0.000 0.284 52 P C -1.017 176.130 177.300 -0.256 0.000 1.258 52 P CA -0.539 62.398 63.100 -0.272 0.000 0.824 52 P CB 1.412 32.791 31.700 -0.537 0.000 1.038 53 N N 1.188 119.751 118.700 -0.228 0.000 2.626 53 N HA 0.198 4.933 4.740 -0.009 0.000 0.242 53 N C 0.692 176.132 175.510 -0.115 0.000 1.005 53 N CA -0.410 52.579 53.050 -0.103 0.000 0.905 53 N CB 0.197 38.660 38.487 -0.040 0.000 1.128 53 N HN 0.231 nan 8.380 nan 0.000 0.512 54 Y N 1.436 121.760 120.300 0.040 0.000 2.070 54 Y HA -0.229 4.317 4.550 -0.008 0.000 0.280 54 Y C 1.810 177.740 175.900 0.048 0.000 1.148 54 Y CA 1.515 59.646 58.100 0.051 0.000 1.125 54 Y CB 0.054 38.550 38.460 0.060 0.000 0.975 54 Y HN 0.606 nan 8.280 nan 0.000 0.492 55 E N -0.287 120.035 120.200 0.204 0.000 2.114 55 E HA -0.290 4.055 4.350 -0.009 0.000 0.199 55 E C 1.879 178.532 176.600 0.087 0.000 1.008 55 E CA 1.469 57.943 56.400 0.124 0.000 0.810 55 E CB -0.243 29.510 29.700 0.087 0.000 0.739 55 E HN 0.490 nan 8.360 nan 0.000 0.456 56 D N 0.519 120.955 120.400 0.061 0.000 2.097 56 D HA -0.141 4.494 4.640 -0.009 0.000 0.197 56 D C 2.014 178.329 176.300 0.025 0.000 0.984 56 D CA 0.710 54.728 54.000 0.030 0.000 0.826 56 D CB 0.095 40.900 40.800 0.007 0.000 0.973 56 D HN 0.053 nan 8.370 nan 0.000 0.460 57 L N 1.229 122.460 121.223 0.013 0.000 2.141 57 L HA -0.043 4.292 4.340 -0.009 0.000 0.209 57 L C 2.305 179.207 176.870 0.053 0.000 1.094 57 L CA 0.928 55.769 54.840 0.002 0.000 0.763 57 L CB -0.754 41.269 42.059 -0.060 0.000 0.908 57 L HN 0.164 nan 8.230 nan 0.000 0.437 58 L N -1.298 119.990 121.223 0.109 0.000 2.313 58 L HA -0.132 4.203 4.340 -0.009 0.000 0.214 58 L C 2.319 179.271 176.870 0.135 0.000 1.119 58 L CA 0.915 55.848 54.840 0.155 0.000 0.809 58 L CB -0.095 42.084 42.059 0.200 0.000 0.933 58 L HN 0.273 nan 8.230 nan 0.000 0.449 59 I N -0.212 120.414 120.570 0.093 0.000 2.226 59 I HA -0.293 3.872 4.170 -0.009 0.000 0.245 59 I C 2.082 178.236 176.117 0.063 0.000 1.100 59 I CA 1.051 62.398 61.300 0.077 0.000 1.374 59 I CB -0.238 37.792 38.000 0.050 0.000 1.057 59 I HN 0.167 nan 8.210 nan 0.000 0.413 60 R N 0.910 121.432 120.500 0.037 0.000 2.339 60 R HA 0.071 4.406 4.340 -0.009 0.000 0.199 60 R C 0.077 176.367 176.300 -0.016 0.000 1.018 60 R CA 0.552 56.658 56.100 0.010 0.000 1.036 60 R CB -0.113 30.183 30.300 -0.007 0.000 0.899 60 R HN 0.168 nan 8.270 nan 0.000 0.473 61 K N -0.696 119.699 120.400 -0.010 0.000 2.166 61 K HA 0.454 4.769 4.320 -0.009 0.000 0.245 61 K C -0.352 176.203 176.600 -0.075 0.000 0.967 61 K CA -0.438 55.780 56.287 -0.114 0.000 0.863 61 K CB 2.180 34.576 32.500 -0.174 0.000 1.107 61 K HN -0.088 nan 8.250 nan 0.000 0.436 62 S N -0.032 115.511 115.700 -0.260 0.000 2.671 62 S HA 0.226 4.691 4.470 -0.009 0.000 0.277 62 S C 0.530 174.844 174.600 -0.477 0.000 1.165 62 S CA -0.594 57.450 58.200 -0.260 0.000 0.822 62 S CB 0.880 63.925 63.200 -0.258 0.000 1.150 62 S HN 0.567 nan 8.310 nan 0.000 0.479 63 N N 2.208 120.717 118.700 -0.319 0.000 2.064 63 N HA -0.202 4.533 4.740 -0.009 0.000 0.200 63 N C 1.441 176.854 175.510 -0.162 0.000 1.028 63 N CA 2.454 55.429 53.050 -0.126 0.000 0.880 63 N CB -1.212 37.281 38.487 0.009 0.000 1.062 63 N HN 0.810 nan 8.380 nan 0.000 0.454 64 H N -0.988 118.088 119.070 0.010 0.000 2.557 64 H HA 0.080 4.631 4.556 -0.009 0.000 0.287 64 H C 1.384 176.643 175.328 -0.114 0.000 1.043 64 H CA 0.835 56.863 56.048 -0.034 0.000 1.226 64 H CB -0.412 29.330 29.762 -0.033 0.000 1.361 64 H HN 0.120 nan 8.280 nan 0.000 0.592 65 S N -0.158 115.347 115.700 -0.325 0.000 2.558 65 S HA 0.085 4.550 4.470 -0.009 0.000 0.217 65 S C -0.116 174.082 174.600 -0.671 0.000 0.975 65 S CA -0.330 57.568 58.200 -0.503 0.000 0.912 65 S CB -0.203 62.575 63.200 -0.703 0.000 0.776 65 S HN 0.163 nan 8.310 nan 0.000 0.526 66 F N 1.789 121.646 119.950 -0.155 0.000 2.347 66 F HA 0.466 4.989 4.527 -0.008 0.000 0.366 66 F C -0.378 175.356 175.800 -0.109 0.000 1.107 66 F CA -1.142 56.773 58.000 -0.141 0.000 1.058 66 F CB 1.214 40.104 39.000 -0.183 0.000 1.236 66 F HN -0.047 nan 8.300 nan 0.000 0.456 67 L N 5.947 127.199 121.223 0.048 0.000 2.282 67 L HA 0.587 4.922 4.340 -0.009 0.000 0.287 67 L C -0.970 175.895 176.870 -0.009 0.000 1.075 67 L CA -0.220 54.623 54.840 0.005 0.000 0.839 67 L CB 0.254 42.303 42.059 -0.016 0.000 1.219 67 L HN 0.307 nan 8.230 nan 0.000 0.434 68 V N 5.349 125.233 119.914 -0.050 0.000 2.398 68 V HA 0.533 4.648 4.120 -0.009 0.000 0.286 68 V C -0.186 175.823 176.094 -0.142 0.000 1.026 68 V CA -0.514 61.718 62.300 -0.114 0.000 0.868 68 V CB 1.418 33.124 31.823 -0.195 0.000 0.982 68 V HN 0.761 nan 8.190 nan 0.000 0.443 69 Q N 2.609 122.335 119.800 -0.123 0.000 2.305 69 Q HA 0.713 5.048 4.340 -0.009 0.000 0.271 69 Q C -0.649 175.300 176.000 -0.086 0.000 1.046 69 Q CA -0.613 55.127 55.803 -0.105 0.000 0.798 69 Q CB 2.544 31.252 28.738 -0.050 0.000 1.286 69 Q HN 0.878 nan 8.270 nan 0.000 0.435 70 A N 2.253 125.023 122.820 -0.084 0.000 2.838 70 A HA 0.709 5.024 4.320 -0.009 0.000 0.337 70 A C 0.727 178.345 177.584 0.057 0.000 1.383 70 A CA 0.450 52.502 52.037 0.025 0.000 0.985 70 A CB -0.536 18.524 19.000 0.099 0.000 1.157 70 A HN 0.981 nan 8.150 nan 0.000 0.497 71 G N 2.165 110.992 108.800 0.046 0.000 2.650 71 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.264 71 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.264 71 G C 0.820 175.737 174.900 0.028 0.000 1.263 71 G CA 0.362 45.489 45.100 0.046 0.000 0.960 71 G HN 0.650 nan 8.290 nan 0.000 0.548 72 N N 0.489 119.206 118.700 0.028 0.000 2.415 72 N HA 0.099 4.834 4.740 -0.009 0.000 0.174 72 N C 0.941 176.457 175.510 0.009 0.000 1.048 72 N CA 0.993 54.053 53.050 0.018 0.000 0.895 72 N CB 0.879 39.378 38.487 0.021 0.000 1.036 72 N HN 0.492 nan 8.380 nan 0.000 0.449 73 V N 3.104 123.027 119.914 0.015 0.000 2.420 73 V HA -0.042 4.073 4.120 -0.009 0.000 0.274 73 V C 0.736 176.808 176.094 -0.037 0.000 1.003 73 V CA 0.152 62.454 62.300 0.003 0.000 1.092 73 V CB -0.220 31.622 31.823 0.032 0.000 1.002 73 V HN 0.249 nan 8.190 nan 0.000 0.473 74 Q N 4.842 124.618 119.800 -0.040 0.000 2.314 74 Q HA 0.426 4.761 4.340 -0.009 0.000 0.258 74 Q C -0.971 174.969 176.000 -0.100 0.000 0.954 74 Q CA -0.438 55.327 55.803 -0.065 0.000 0.890 74 Q CB 0.878 29.591 28.738 -0.042 0.000 1.210 74 Q HN 0.726 nan 8.270 nan 0.000 0.410 75 L N 4.188 125.313 121.223 -0.164 0.000 2.322 75 L HA 0.524 4.859 4.340 -0.009 0.000 0.279 75 L C -0.005 176.775 176.870 -0.150 0.000 1.036 75 L CA -0.723 53.984 54.840 -0.222 0.000 0.807 75 L CB 1.495 43.286 42.059 -0.447 0.000 1.226 75 L HN 0.582 nan 8.230 nan 0.000 0.433 76 R N 1.946 122.381 120.500 -0.109 0.000 2.229 76 R HA 0.405 4.740 4.340 -0.009 0.000 0.328 76 R C -0.868 175.395 176.300 -0.062 0.000 1.009 76 R CA -0.751 55.314 56.100 -0.058 0.000 0.864 76 R CB 1.683 31.969 30.300 -0.024 0.000 1.085 76 R HN 0.310 nan 8.270 nan 0.000 0.453 77 V N 5.125 125.016 119.914 -0.039 0.000 2.508 77 V HA 0.019 4.134 4.120 -0.009 0.000 0.281 77 V C 0.877 176.974 176.094 0.006 0.000 1.041 77 V CA 0.354 62.633 62.300 -0.035 0.000 1.016 77 V CB 0.983 32.801 31.823 -0.008 0.000 0.984 77 V HN 0.679 nan 8.190 nan 0.000 0.478 78 I N 3.837 124.403 120.570 -0.007 0.000 3.974 78 I HA 0.544 4.709 4.170 -0.009 0.000 0.334 78 I C 0.841 176.969 176.117 0.020 0.000 1.437 78 I CA 0.601 61.909 61.300 0.014 0.000 1.113 78 I CB 0.312 38.312 38.000 0.001 0.000 1.063 78 I HN 0.840 nan 8.210 nan 0.000 0.400 79 G N -0.194 108.630 108.800 0.039 0.000 2.320 79 G HA2 0.415 4.370 3.960 -0.009 0.000 0.297 79 G HA3 0.415 4.370 3.960 -0.009 0.000 0.297 79 G C -1.698 173.244 174.900 0.070 0.000 1.344 79 G CA -0.631 44.493 45.100 0.040 0.000 0.851 79 G HN 0.265 nan 8.290 nan 0.000 0.567 80 H N -2.159 116.829 119.070 -0.138 0.000 3.005 80 H HA 0.819 5.369 4.556 -0.009 0.000 0.311 80 H C -0.586 174.659 175.328 -0.140 0.000 1.366 80 H CA -0.291 55.631 56.048 -0.211 0.000 1.210 80 H CB 1.187 30.764 29.762 -0.309 0.000 1.894 80 H HN 1.847 nan 8.280 nan 0.000 0.520 81 S N 1.245 116.875 115.700 -0.118 0.000 2.636 81 S HA 0.527 4.991 4.470 -0.009 0.000 0.266 81 S C -1.080 173.481 174.600 -0.065 0.000 1.147 81 S CA -1.069 57.065 58.200 -0.110 0.000 0.815 81 S CB 2.416 65.543 63.200 -0.121 0.000 1.119 81 S HN 0.839 nan 8.310 nan 0.000 0.470 82 M N 1.580 121.156 119.600 -0.040 0.000 2.383 82 M HA 0.536 5.011 4.480 -0.009 0.000 0.325 82 M C -1.350 174.927 176.300 -0.038 0.000 1.092 82 M CA -0.257 55.021 55.300 -0.036 0.000 0.961 82 M CB 1.900 34.497 32.600 -0.004 0.000 1.672 82 M HN 0.876 nan 8.290 nan 0.000 0.438 83 Q N 4.855 124.629 119.800 -0.043 0.000 2.394 83 Q HA 0.330 4.665 4.340 -0.009 0.000 0.261 83 Q C -0.457 175.512 176.000 -0.051 0.000 1.023 83 Q CA -0.464 55.321 55.803 -0.030 0.000 0.720 83 Q CB 0.741 29.479 28.738 0.000 0.000 1.241 83 Q HN 1.045 nan 8.270 nan 0.000 0.483 84 N N 1.510 120.180 118.700 -0.050 0.000 1.241 84 N HA -0.292 4.442 4.740 -0.009 0.000 0.135 84 N C 0.081 175.532 175.510 -0.098 0.000 0.723 84 N CA 1.918 54.930 53.050 -0.063 0.000 0.950 84 N CB -1.278 37.165 38.487 -0.073 0.000 1.215 84 N HN 0.720 nan 8.380 nan 0.000 0.520 85 C N 1.790 121.018 119.300 -0.121 0.000 2.559 85 C HA 0.451 4.906 4.460 -0.009 0.000 0.300 85 C C 0.840 175.770 174.990 -0.101 0.000 1.288 85 C CA -0.403 58.526 59.018 -0.147 0.000 1.699 85 C CB -1.760 25.887 27.740 -0.157 0.000 1.819 85 C HN 0.160 nan 8.230 nan 0.000 0.600 86 L N 0.317 121.479 121.223 -0.102 0.000 2.333 86 L HA 0.596 4.931 4.340 -0.009 0.000 0.269 86 L C -0.362 176.449 176.870 -0.098 0.000 1.010 86 L CA -0.578 54.209 54.840 -0.090 0.000 0.818 86 L CB 1.428 43.451 42.059 -0.060 0.000 1.306 86 L HN -0.002 nan 8.230 nan 0.000 0.430 87 L N 1.773 122.920 121.223 -0.127 0.000 2.334 87 L HA 0.556 4.891 4.340 -0.009 0.000 0.275 87 L C -0.350 176.397 176.870 -0.205 0.000 1.036 87 L CA -0.700 54.044 54.840 -0.159 0.000 0.807 87 L CB 1.628 43.556 42.059 -0.218 0.000 1.231 87 L HN 0.547 nan 8.230 nan 0.000 0.438 88 R N 3.542 123.899 120.500 -0.239 0.000 2.388 88 R HA 0.543 4.878 4.340 -0.009 0.000 0.314 88 R C -1.380 174.728 176.300 -0.320 0.000 0.959 88 R CA -0.596 55.293 56.100 -0.351 0.000 0.851 88 R CB 1.526 31.637 30.300 -0.315 0.000 1.168 88 R HN 0.467 nan 8.270 nan 0.000 0.472 89 L N 3.075 124.081 121.223 -0.362 0.000 2.272 89 L HA 0.449 4.784 4.340 -0.009 0.000 0.289 89 L C 0.063 176.787 176.870 -0.243 0.000 1.032 89 L CA -0.915 53.732 54.840 -0.322 0.000 0.810 89 L CB 1.209 43.026 42.059 -0.403 0.000 1.205 89 L HN 0.256 nan 8.230 nan 0.000 0.422 90 K N 2.888 123.189 120.400 -0.165 0.000 2.174 90 K HA 0.589 4.904 4.320 -0.009 0.000 0.275 90 K C -0.623 175.922 176.600 -0.091 0.000 1.015 90 K CA -0.392 55.828 56.287 -0.112 0.000 0.933 90 K CB 1.303 33.757 32.500 -0.076 0.000 1.025 90 K HN 0.416 nan 8.250 nan 0.000 0.463 91 V N -0.329 119.548 119.914 -0.062 0.000 3.167 91 V HA 0.408 4.523 4.120 -0.009 0.000 0.310 91 V C 0.737 176.830 176.094 -0.002 0.000 1.207 91 V CA -0.781 61.479 62.300 -0.068 0.000 1.059 91 V CB 1.670 33.383 31.823 -0.183 0.000 1.079 91 V HN 0.753 nan 8.190 nan 0.000 0.446 92 D N 1.304 121.695 120.400 -0.015 0.000 2.170 92 D HA -0.096 4.539 4.640 -0.009 0.000 0.193 92 D C 0.827 177.175 176.300 0.080 0.000 1.004 92 D CA 2.547 56.560 54.000 0.022 0.000 0.860 92 D CB -0.011 40.787 40.800 -0.002 0.000 0.931 92 D HN 1.054 nan 8.370 nan 0.000 0.448 93 T N -3.348 111.302 114.554 0.160 0.000 2.883 93 T HA 0.510 4.855 4.350 -0.009 0.000 0.296 93 T C -0.470 174.441 174.700 0.352 0.000 1.117 93 T CA -0.918 61.331 62.100 0.248 0.000 1.006 93 T CB 1.742 70.795 68.868 0.308 0.000 1.191 93 T HN -0.224 nan 8.240 nan 0.000 0.508 94 S N 1.880 117.691 115.700 0.186 0.000 2.465 94 S HA 0.314 4.779 4.470 -0.009 0.000 0.279 94 S C 0.277 174.799 174.600 -0.131 0.000 1.201 94 S CA -0.585 57.654 58.200 0.064 0.000 1.053 94 S CB -0.147 63.059 63.200 0.011 0.000 0.953 94 S HN 0.669 nan 8.310 nan 0.000 0.488 95 N N 5.475 123.821 118.700 -0.590 0.000 2.365 95 N HA 0.012 4.747 4.740 -0.009 0.000 0.265 95 N C -1.166 173.995 175.510 -0.582 0.000 1.288 95 N CA -1.431 50.830 53.050 -1.314 0.000 0.869 95 N CB 0.906 38.327 38.487 -1.776 0.000 1.071 95 N HN 0.319 nan 8.380 nan 0.000 0.480 96 P HA -0.139 nan 4.420 nan 0.000 0.218 96 P C -0.046 177.143 177.300 -0.186 0.000 1.149 96 P CA 1.487 64.466 63.100 -0.202 0.000 0.817 96 P CB 0.239 31.871 31.700 -0.114 0.000 0.785 97 K N -0.291 119.964 120.400 -0.242 0.000 2.469 97 K HA 0.138 4.453 4.320 -0.009 0.000 0.201 97 K C 0.181 176.689 176.600 -0.153 0.000 1.028 97 K CA -0.011 56.180 56.287 -0.159 0.000 1.170 97 K CB -0.371 32.054 32.500 -0.125 0.000 0.874 97 K HN 0.018 nan 8.250 nan 0.000 0.507 98 T N 5.071 119.512 114.554 -0.189 0.000 2.765 98 T HA 0.042 4.387 4.350 -0.009 0.000 0.284 98 T C -1.781 172.924 174.700 0.009 0.000 0.946 98 T CA -0.813 61.224 62.100 -0.104 0.000 1.185 98 T CB 0.178 68.991 68.868 -0.092 0.000 0.887 98 T HN 0.228 nan 8.240 nan 0.000 0.532 99 P HA 0.212 nan 4.420 nan 0.000 0.274 99 P C -0.161 177.227 177.300 0.145 0.000 1.246 99 P CA -0.788 62.356 63.100 0.073 0.000 0.795 99 P CB 0.890 32.619 31.700 0.049 0.000 1.006 100 K N 1.410 121.845 120.400 0.058 0.000 2.448 100 K HA 0.094 4.409 4.320 -0.009 0.000 0.278 100 K C -0.628 176.013 176.600 0.067 0.000 1.009 100 K CA 0.108 56.398 56.287 0.006 0.000 0.995 100 K CB -0.092 32.387 32.500 -0.034 0.000 0.917 100 K HN 0.574 nan 8.250 nan 0.000 0.481 101 Y N 0.458 120.736 120.300 -0.037 0.000 2.705 101 Y HA 0.534 5.072 4.550 -0.020 0.000 0.332 101 Y C -1.778 174.087 175.900 -0.059 0.000 1.221 101 Y CA -1.324 56.763 58.100 -0.022 0.000 1.059 101 Y CB 1.118 39.675 38.460 0.162 0.000 1.298 101 Y HN 0.617 nan 8.280 nan 0.000 0.459 102 K N 1.369 121.890 120.400 0.202 0.000 2.568 102 K HA 0.509 4.824 4.320 -0.009 0.000 0.273 102 K C -2.390 174.454 176.600 0.406 0.000 0.951 102 K CA -0.652 55.678 56.287 0.073 0.000 0.854 102 K CB 1.893 34.375 32.500 -0.029 0.000 1.424 102 K HN 0.787 nan 8.250 nan 0.000 0.427 103 F N 2.693 122.761 119.950 0.197 0.000 2.420 103 F HA 0.454 4.973 4.527 -0.012 0.000 0.342 103 F C 0.205 176.048 175.800 0.072 0.000 1.113 103 F CA -1.162 56.925 58.000 0.145 0.000 1.059 103 F CB 2.169 41.214 39.000 0.074 0.000 1.128 103 F HN 0.341 nan 8.300 nan 0.000 0.475 104 V N 1.447 121.511 119.914 0.250 0.000 2.876 104 V HA 0.654 4.769 4.120 -0.009 0.000 0.312 104 V C -1.000 175.169 176.094 0.124 0.000 1.085 104 V CA -1.222 61.164 62.300 0.144 0.000 0.945 104 V CB 1.999 33.879 31.823 0.094 0.000 1.017 104 V HN 0.796 nan 8.190 nan 0.000 0.428 105 R N 3.885 124.455 120.500 0.116 0.000 2.215 105 R HA 0.667 5.002 4.340 -0.009 0.000 0.337 105 R C -0.119 176.307 176.300 0.211 0.000 1.010 105 R CA -0.481 55.712 56.100 0.154 0.000 0.871 105 R CB 0.437 30.778 30.300 0.069 0.000 1.134 105 R HN 0.964 nan 8.270 nan 0.000 0.477 106 I N -0.115 120.621 120.570 0.277 0.000 2.886 106 I HA 0.340 4.505 4.170 -0.009 0.000 0.299 106 I C -0.219 176.034 176.117 0.227 0.000 1.044 106 I CA -0.750 60.651 61.300 0.169 0.000 1.310 106 I CB 0.980 39.008 38.000 0.047 0.000 1.441 106 I HN 0.391 nan 8.210 nan 0.000 0.578 107 Q N 2.163 122.059 119.800 0.161 0.000 2.248 107 Q HA 0.517 4.852 4.340 -0.009 0.000 0.263 107 Q C -2.450 173.631 176.000 0.134 0.000 1.007 107 Q CA -1.852 54.055 55.803 0.173 0.000 0.877 107 Q CB 1.350 30.177 28.738 0.148 0.000 1.315 107 Q HN 0.447 nan 8.270 nan 0.000 0.454 108 P HA -0.029 nan 4.420 nan 0.000 0.265 108 P C 0.593 177.919 177.300 0.044 0.000 1.187 108 P CA 1.492 64.628 63.100 0.059 0.000 0.766 108 P CB 0.346 32.056 31.700 0.017 0.000 0.820 109 G N 1.381 110.186 108.800 0.007 0.000 2.317 109 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.227 109 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.227 109 G C 0.004 174.907 174.900 0.006 0.000 1.042 109 G CA -0.381 44.714 45.100 -0.009 0.000 0.623 109 G HN 0.593 nan 8.290 nan 0.000 0.509 110 Q N 1.554 121.380 119.800 0.044 0.000 2.354 110 Q HA 0.517 4.852 4.340 -0.009 0.000 0.244 110 Q C 0.524 176.556 176.000 0.054 0.000 0.969 110 Q CA 0.567 56.408 55.803 0.063 0.000 0.885 110 Q CB 1.105 29.898 28.738 0.092 0.000 1.241 110 Q HN 0.579 nan 8.270 nan 0.000 0.461 111 T N -1.349 113.218 114.554 0.021 0.000 2.948 111 T HA 0.803 5.148 4.350 -0.009 0.000 0.285 111 T C -0.477 174.236 174.700 0.023 0.000 1.019 111 T CA -0.728 61.289 62.100 -0.138 0.000 1.013 111 T CB 0.777 69.536 68.868 -0.182 0.000 1.117 111 T HN 0.548 nan 8.240 nan 0.000 0.533 112 F N -2.394 117.468 119.950 -0.147 0.000 2.741 112 F HA 0.703 5.223 4.527 -0.012 0.000 0.311 112 F C -0.899 174.728 175.800 -0.289 0.000 1.149 112 F CA -1.335 56.561 58.000 -0.173 0.000 0.930 112 F CB 0.822 39.719 39.000 -0.171 0.000 1.312 112 F HN 0.576 nan 8.300 nan 0.000 0.450 113 S N 0.987 116.523 115.700 -0.273 0.000 2.554 113 S HA 0.728 5.193 4.470 -0.009 0.000 0.278 113 S C -0.681 173.604 174.600 -0.524 0.000 1.242 113 S CA -0.702 57.168 58.200 -0.550 0.000 1.051 113 S CB 1.689 64.415 63.200 -0.790 0.000 0.986 113 S HN 0.540 nan 8.310 nan 0.000 0.502 114 V N 3.385 123.001 119.914 -0.496 0.000 2.495 114 V HA 0.424 4.539 4.120 -0.009 0.000 0.298 114 V C -0.677 175.294 176.094 -0.206 0.000 1.031 114 V CA -0.744 61.367 62.300 -0.314 0.000 0.871 114 V CB 1.557 32.980 31.823 -0.667 0.000 0.988 114 V HN 0.696 nan 8.190 nan 0.000 0.432 115 L N 5.332 126.664 121.223 0.182 0.000 2.297 115 L HA 0.764 5.099 4.340 -0.009 0.000 0.277 115 L C 0.493 177.449 176.870 0.143 0.000 1.040 115 L CA -0.157 54.803 54.840 0.201 0.000 0.867 115 L CB 0.676 42.910 42.059 0.293 0.000 1.244 115 L HN 0.740 nan 8.230 nan 0.000 0.433 116 A N 4.605 127.500 122.820 0.125 0.000 2.454 116 A HA 0.559 4.874 4.320 -0.009 0.000 0.260 116 A C -0.207 177.404 177.584 0.044 0.000 1.106 116 A CA -0.217 51.919 52.037 0.165 0.000 0.780 116 A CB -0.264 18.907 19.000 0.286 0.000 1.044 116 A HN 0.812 nan 8.150 nan 0.000 0.498 117 C N 0.952 120.137 119.300 -0.191 0.000 2.889 117 C HA 0.831 5.285 4.460 -0.009 0.000 0.307 117 C C -1.069 173.521 174.990 -0.666 0.000 1.251 117 C CA -0.806 58.084 59.018 -0.214 0.000 1.593 117 C CB 0.836 28.534 27.740 -0.070 0.000 2.104 117 C HN 0.790 nan 8.230 nan 0.000 0.476 118 Y N 0.687 121.039 120.300 0.086 0.000 2.433 118 Y HA 0.384 4.929 4.550 -0.008 0.000 0.337 118 Y C 0.520 176.452 175.900 0.053 0.000 1.026 118 Y CA -0.645 57.499 58.100 0.072 0.000 1.037 118 Y CB 0.959 39.465 38.460 0.076 0.000 1.245 118 Y HN 0.816 nan 8.280 nan 0.000 0.443 119 N N 1.899 120.684 118.700 0.142 0.000 2.735 119 N HA -0.219 4.516 4.740 -0.009 0.000 0.248 119 N C 1.062 176.608 175.510 0.058 0.000 1.083 119 N CA 1.429 54.533 53.050 0.090 0.000 0.703 119 N CB -1.040 37.508 38.487 0.101 0.000 1.005 119 N HN 1.303 nan 8.380 nan 0.000 0.550 120 G N -0.975 107.845 108.800 0.034 0.000 2.189 120 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.267 120 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.267 120 G C 0.006 174.934 174.900 0.046 0.000 0.975 120 G CA 0.793 45.908 45.100 0.025 0.000 0.644 120 G HN 0.890 nan 8.290 nan 0.000 0.537 121 S N 1.446 117.187 115.700 0.070 0.000 2.422 121 S HA 0.640 5.105 4.470 -0.009 0.000 0.308 121 S C -2.184 172.476 174.600 0.099 0.000 1.097 121 S CA -1.310 56.940 58.200 0.084 0.000 1.099 121 S CB 1.385 64.642 63.200 0.095 0.000 0.976 121 S HN 0.102 nan 8.310 nan 0.000 0.471 122 P HA 0.070 nan 4.420 nan 0.000 0.264 122 P C 0.137 177.515 177.300 0.130 0.000 1.183 122 P CA 0.124 63.280 63.100 0.094 0.000 0.763 122 P CB 0.911 32.657 31.700 0.076 0.000 0.807 123 S N 1.803 117.604 115.700 0.169 0.000 2.727 123 S HA 0.401 4.866 4.470 -0.009 0.000 0.249 123 S C 0.589 175.291 174.600 0.170 0.000 1.079 123 S CA 0.495 58.811 58.200 0.194 0.000 0.912 123 S CB 0.030 63.418 63.200 0.313 0.000 0.861 123 S HN 0.534 nan 8.310 nan 0.000 0.484 124 G N 0.247 109.157 108.800 0.184 0.000 2.692 124 G HA2 0.612 4.567 3.960 -0.009 0.000 0.291 124 G HA3 0.612 4.567 3.960 -0.009 0.000 0.291 124 G C -2.163 172.837 174.900 0.167 0.000 1.423 124 G CA -0.282 44.922 45.100 0.174 0.000 0.843 124 G HN 0.784 nan 8.290 nan 0.000 0.486 125 V N 1.240 121.246 119.914 0.153 0.000 2.686 125 V HA 0.883 4.998 4.120 -0.009 0.000 0.306 125 V C -1.457 174.694 176.094 0.095 0.000 1.065 125 V CA -0.750 61.596 62.300 0.076 0.000 0.894 125 V CB 1.265 33.155 31.823 0.112 0.000 1.004 125 V HN 1.239 nan 8.190 nan 0.000 0.424 126 Y N 2.892 123.144 120.300 -0.079 0.000 2.670 126 Y HA 0.816 5.363 4.550 -0.005 0.000 0.334 126 Y C -0.888 174.877 175.900 -0.225 0.000 1.185 126 Y CA -1.321 56.687 58.100 -0.153 0.000 1.053 126 Y CB 1.506 39.858 38.460 -0.180 0.000 1.298 126 Y HN 0.539 nan 8.280 nan 0.000 0.459 127 Q N 0.833 120.579 119.800 -0.091 0.000 2.241 127 Q HA 0.704 5.039 4.340 -0.009 0.000 0.254 127 Q C -1.435 174.385 176.000 -0.300 0.000 0.917 127 Q CA -0.095 55.541 55.803 -0.278 0.000 0.919 127 Q CB 1.490 30.043 28.738 -0.309 0.000 1.237 127 Q HN 0.889 nan 8.270 nan 0.000 0.434 128 C N 1.534 120.498 119.300 -0.560 0.000 3.108 128 C HA 1.020 5.475 4.460 -0.009 0.000 0.321 128 C C -0.960 173.563 174.990 -0.778 0.000 1.357 128 C CA -0.577 58.061 59.018 -0.633 0.000 1.562 128 C CB 1.896 29.170 27.740 -0.776 0.000 2.003 128 C HN 0.888 nan 8.230 nan 0.000 0.460 129 A N 1.095 123.570 122.820 -0.574 0.000 2.398 129 A HA 0.727 5.042 4.320 -0.009 0.000 0.301 129 A C -0.750 176.694 177.584 -0.234 0.000 1.041 129 A CA -0.373 51.430 52.037 -0.390 0.000 0.711 129 A CB 1.035 19.882 19.000 -0.256 0.000 1.240 129 A HN 0.900 nan 8.150 nan 0.000 0.420 130 M N 3.469 123.038 119.600 -0.052 0.000 2.251 130 M HA 0.268 4.743 4.480 -0.009 0.000 0.346 130 M C 0.300 176.587 176.300 -0.020 0.000 1.499 130 M CA 0.039 55.361 55.300 0.037 0.000 1.128 130 M CB -0.150 32.497 32.600 0.078 0.000 1.809 130 M HN 0.621 nan 8.290 nan 0.000 0.464 131 R N 5.679 126.166 120.500 -0.022 0.000 2.615 131 R HA 0.278 4.613 4.340 -0.009 0.000 0.270 131 R C -1.827 174.417 176.300 -0.093 0.000 1.081 131 R CA -1.888 54.180 56.100 -0.052 0.000 1.154 131 R CB -0.741 29.539 30.300 -0.034 0.000 1.063 131 R HN 0.450 nan 8.270 nan 0.000 0.519 132 P HA -0.131 nan 4.420 nan 0.000 0.218 132 P C 0.488 177.571 177.300 -0.363 0.000 1.148 132 P CA 1.297 64.279 63.100 -0.196 0.000 0.822 132 P CB 0.125 31.762 31.700 -0.105 0.000 0.784 133 N N -1.562 117.036 118.700 -0.170 0.000 2.362 133 N HA -0.111 4.624 4.740 -0.009 0.000 0.204 133 N C -0.069 175.524 175.510 0.138 0.000 1.166 133 N CA -0.037 52.988 53.050 -0.042 0.000 0.831 133 N CB -1.400 37.145 38.487 0.095 0.000 1.008 133 N HN 0.252 nan 8.380 nan 0.000 0.472 134 H N -1.791 117.410 119.070 0.217 0.000 2.936 134 H HA -0.149 4.402 4.556 -0.009 0.000 0.276 134 H C -0.207 175.356 175.328 0.392 0.000 1.216 134 H CA 1.270 57.502 56.048 0.307 0.000 1.132 134 H CB -2.572 27.401 29.762 0.353 0.000 1.303 134 H HN 0.651 nan 8.280 nan 0.000 0.370 135 T N -2.077 112.663 114.554 0.309 0.000 2.919 135 T HA 0.777 5.122 4.350 -0.009 0.000 0.282 135 T C 0.333 175.117 174.700 0.141 0.000 1.020 135 T CA -1.001 61.235 62.100 0.226 0.000 0.994 135 T CB 2.868 71.800 68.868 0.108 0.000 1.180 135 T HN 0.102 nan 8.240 nan 0.000 0.566 136 I N 0.686 121.341 120.570 0.142 0.000 2.619 136 I HA 0.348 4.513 4.170 -0.009 0.000 0.292 136 I C -0.378 175.818 176.117 0.133 0.000 1.100 136 I CA -0.859 60.496 61.300 0.092 0.000 1.043 136 I CB 2.440 40.487 38.000 0.078 0.000 1.239 136 I HN 0.797 nan 8.210 nan 0.000 0.420 137 K N 4.522 124.941 120.400 0.031 0.000 2.265 137 K HA 0.420 4.735 4.320 -0.009 0.000 0.242 137 K C 0.551 177.164 176.600 0.021 0.000 1.137 137 K CA -0.193 56.109 56.287 0.025 0.000 1.082 137 K CB 0.924 33.386 32.500 -0.062 0.000 1.731 137 K HN 0.807 nan 8.250 nan 0.000 0.392 138 G N 0.105 109.021 108.800 0.194 0.000 2.606 138 G HA2 0.209 4.164 3.960 -0.009 0.000 0.262 138 G HA3 0.209 4.164 3.960 -0.009 0.000 0.262 138 G C -0.843 173.833 174.900 -0.372 0.000 1.394 138 G CA -0.467 44.538 45.100 -0.158 0.000 1.044 138 G HN 0.273 nan 8.290 nan 0.000 0.553 139 S N -0.530 114.648 115.700 -0.871 0.000 2.652 139 S HA 0.653 5.118 4.470 -0.009 0.000 0.252 139 S C -1.439 172.794 174.600 -0.612 0.000 1.219 139 S CA -0.714 57.127 58.200 -0.598 0.000 1.151 139 S CB -0.400 62.376 63.200 -0.706 0.000 1.080 139 S HN 0.321 nan 8.310 nan 0.000 0.481 140 F N 3.504 123.388 119.950 -0.109 0.000 2.576 140 F HA 0.644 5.164 4.527 -0.011 0.000 0.313 140 F C -0.022 175.862 175.800 0.140 0.000 1.078 140 F CA -1.002 56.972 58.000 -0.043 0.000 0.921 140 F CB 1.726 40.483 39.000 -0.405 0.000 1.232 140 F HN 0.242 nan 8.300 nan 0.000 0.459 141 L N 0.762 122.295 121.223 0.518 0.000 2.235 141 L HA 0.454 4.789 4.340 -0.009 0.000 0.260 141 L C -0.196 176.919 176.870 0.409 0.000 1.025 141 L CA -1.353 53.696 54.840 0.348 0.000 0.836 141 L CB 1.130 43.259 42.059 0.116 0.000 1.395 141 L HN 0.514 nan 8.230 nan 0.000 0.443 142 N N 1.006 119.864 118.700 0.263 0.000 2.357 142 N HA 0.032 4.766 4.740 -0.009 0.000 0.257 142 N C 0.781 176.483 175.510 0.320 0.000 1.250 142 N CA 1.377 54.569 53.050 0.237 0.000 0.862 142 N CB 0.818 39.394 38.487 0.148 0.000 1.066 142 N HN 0.900 nan 8.380 nan 0.000 0.468 143 G N 0.844 109.802 108.800 0.263 0.000 2.141 143 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.242 143 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.242 143 G C 0.791 175.782 174.900 0.151 0.000 0.982 143 G CA 0.540 45.781 45.100 0.235 0.000 0.662 143 G HN 0.660 nan 8.290 nan 0.000 0.527 144 S N -0.760 115.015 115.700 0.124 0.000 2.524 144 S HA 0.635 5.100 4.470 -0.009 0.000 0.216 144 S C 1.481 176.023 174.600 -0.097 0.000 0.987 144 S CA 1.217 59.313 58.200 -0.173 0.000 0.909 144 S CB 0.386 63.575 63.200 -0.019 0.000 0.781 144 S HN 1.938 nan 8.310 nan 0.000 0.521 145 A N 1.085 123.911 122.820 0.010 0.000 2.565 145 A HA 0.475 4.790 4.320 -0.009 0.000 0.237 145 A C 1.554 179.018 177.584 -0.201 0.000 1.053 145 A CA 0.481 52.453 52.037 -0.109 0.000 0.755 145 A CB -0.990 17.972 19.000 -0.064 0.000 0.980 145 A HN 1.557 nan 8.150 nan 0.000 0.506 146 G N 1.379 110.007 108.800 -0.288 0.000 2.213 146 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.226 146 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.226 146 G C 0.603 175.411 174.900 -0.153 0.000 0.992 146 G CA 0.327 45.273 45.100 -0.257 0.000 0.632 146 G HN 1.209 nan 8.290 nan 0.000 0.511 147 S N -0.047 115.596 115.700 -0.096 0.000 2.579 147 S HA 0.548 5.013 4.470 -0.009 0.000 0.275 147 S C 0.584 175.242 174.600 0.097 0.000 1.345 147 S CA 0.323 58.532 58.200 0.015 0.000 1.031 147 S CB 1.718 64.965 63.200 0.079 0.000 0.892 147 S HN 1.609 nan 8.310 nan 0.000 0.529 148 V N -0.412 119.620 119.914 0.196 0.000 3.001 148 V HA 1.005 5.120 4.120 -0.009 0.000 0.314 148 V C 0.168 176.541 176.094 0.466 0.000 1.099 148 V CA -0.969 61.501 62.300 0.283 0.000 0.989 148 V CB 1.559 33.516 31.823 0.224 0.000 1.040 148 V HN 0.852 nan 8.190 nan 0.000 0.434 149 G N 1.846 110.923 108.800 0.462 0.000 2.388 149 G HA2 0.807 4.762 3.960 -0.009 0.000 0.330 149 G HA3 0.807 4.762 3.960 -0.009 0.000 0.330 149 G C -1.159 173.923 174.900 0.304 0.000 1.142 149 G CA -0.595 44.730 45.100 0.375 0.000 0.908 149 G HN 1.400 nan 8.290 nan 0.000 0.473 150 F N -0.263 119.756 119.950 0.116 0.000 2.685 150 F HA 0.699 5.233 4.527 0.012 0.000 0.315 150 F C -0.908 174.848 175.800 -0.073 0.000 1.126 150 F CA -1.577 56.377 58.000 -0.077 0.000 0.950 150 F CB 1.679 40.537 39.000 -0.237 0.000 1.360 150 F HN 0.313 nan 8.300 nan 0.000 0.469 151 N N 0.701 119.299 118.700 -0.170 0.000 2.284 151 N HA 0.637 5.372 4.740 -0.009 0.000 0.289 151 N C -1.827 173.245 175.510 -0.730 0.000 1.179 151 N CA -0.484 52.221 53.050 -0.576 0.000 0.774 151 N CB 3.040 41.323 38.487 -0.340 0.000 1.548 151 N HN 0.675 nan 8.380 nan 0.000 0.473 152 I N 0.769 120.483 120.570 -1.426 0.000 2.466 152 I HA 0.184 4.349 4.170 -0.009 0.000 0.289 152 I C -0.858 174.930 176.117 -0.548 0.000 1.026 152 I CA -0.610 60.247 61.300 -0.738 0.000 1.078 152 I CB 2.044 39.766 38.000 -0.464 0.000 1.249 152 I HN 0.278 nan 8.210 nan 0.000 0.429 153 D N 6.400 126.617 120.400 -0.306 0.000 2.460 153 D HA 0.331 4.966 4.640 -0.009 0.000 0.232 153 D C 0.075 176.298 176.300 -0.128 0.000 1.079 153 D CA 0.091 53.958 54.000 -0.222 0.000 0.864 153 D CB 0.418 41.174 40.800 -0.074 0.000 1.048 153 D HN 0.465 nan 8.370 nan 0.000 0.523 154 Y N 1.725 122.049 120.300 0.040 0.000 2.819 154 Y HA -0.400 4.142 4.550 -0.014 0.000 0.471 154 Y C 1.288 177.194 175.900 0.010 0.000 1.144 154 Y CA 1.497 59.620 58.100 0.038 0.000 2.720 154 Y CB -0.920 37.560 38.460 0.032 0.000 1.169 154 Y HN 0.421 nan 8.280 nan 0.000 0.619 155 D N -0.414 120.070 120.400 0.141 0.000 2.440 155 D HA 0.167 4.802 4.640 -0.009 0.000 0.216 155 D C -0.579 175.722 176.300 0.002 0.000 1.150 155 D CA 0.430 54.461 54.000 0.052 0.000 0.832 155 D CB 0.182 41.016 40.800 0.057 0.000 0.992 155 D HN 0.226 nan 8.370 nan 0.000 0.502 156 C N 1.801 121.091 119.300 -0.015 0.000 2.255 156 C HA 0.444 4.899 4.460 -0.009 0.000 0.326 156 C C 0.276 175.196 174.990 -0.117 0.000 1.258 156 C CA -0.462 58.527 59.018 -0.048 0.000 1.676 156 C CB -0.328 27.389 27.740 -0.038 0.000 2.314 156 C HN -0.099 nan 8.230 nan 0.000 0.509 157 V N 7.266 127.097 119.914 -0.139 0.000 2.455 157 V HA 0.255 4.370 4.120 -0.009 0.000 0.273 157 V C 0.547 176.440 176.094 -0.334 0.000 1.045 157 V CA 0.355 62.463 62.300 -0.320 0.000 0.976 157 V CB 1.404 32.926 31.823 -0.501 0.000 0.993 157 V HN 0.973 nan 8.190 nan 0.000 0.475 158 S N 6.177 121.693 115.700 -0.307 0.000 2.543 158 S HA 0.500 4.965 4.470 -0.009 0.000 0.299 158 S C -0.383 174.140 174.600 -0.128 0.000 1.125 158 S CA -0.393 57.722 58.200 -0.142 0.000 1.098 158 S CB -0.217 62.921 63.200 -0.103 0.000 1.063 158 S HN 0.451 nan 8.310 nan 0.000 0.493 159 F N 1.830 121.891 119.950 0.185 0.000 2.504 159 F HA 0.162 4.678 4.527 -0.019 0.000 0.369 159 F C 1.623 177.436 175.800 0.022 0.000 1.082 159 F CA -0.814 57.252 58.000 0.109 0.000 1.216 159 F CB 0.221 39.261 39.000 0.066 0.000 1.108 159 F HN 0.693 nan 8.300 nan 0.000 0.554 160 C N 1.661 121.023 119.300 0.104 0.000 3.724 160 C HA 0.425 4.880 4.460 -0.009 0.000 0.327 160 C C -0.490 174.511 174.990 0.018 0.000 1.490 160 C CA -0.743 58.280 59.018 0.008 0.000 1.825 160 C CB -1.209 26.459 27.740 -0.120 0.000 2.613 160 C HN 0.713 nan 8.230 nan 0.000 0.692 161 Y N 1.105 121.301 120.300 -0.173 0.000 2.479 161 Y HA 0.683 5.226 4.550 -0.011 0.000 0.338 161 Y C -1.124 174.756 175.900 -0.033 0.000 1.055 161 Y CA -1.082 56.941 58.100 -0.129 0.000 1.023 161 Y CB 1.594 39.792 38.460 -0.437 0.000 1.287 161 Y HN 0.267 nan 8.280 nan 0.000 0.447 162 M N 5.837 125.014 119.600 -0.705 0.000 2.263 162 M HA 0.343 4.818 4.480 -0.009 0.000 0.295 162 M C -1.825 174.020 176.300 -0.759 0.000 1.028 162 M CA -0.757 54.223 55.300 -0.534 0.000 0.921 162 M CB 1.047 33.408 32.600 -0.398 0.000 1.601 162 M HN 0.943 nan 8.290 nan 0.000 0.440 163 H N 3.153 121.886 119.070 -0.561 0.000 2.732 163 H HA 0.302 4.853 4.556 -0.009 0.000 0.351 163 H C -0.338 174.778 175.328 -0.354 0.000 1.090 163 H CA 1.100 56.913 56.048 -0.391 0.000 1.431 163 H CB 0.634 30.136 29.762 -0.434 0.000 1.447 163 H HN 0.719 nan 8.280 nan 0.000 0.582 164 H N 2.481 121.015 119.070 -0.893 0.000 1.920 164 H HA 0.138 4.689 4.556 -0.008 0.000 0.186 164 H C -0.169 174.959 175.328 -0.335 0.000 0.924 164 H CA -0.060 55.749 56.048 -0.400 0.000 1.039 164 H CB 0.611 30.318 29.762 -0.092 0.000 1.126 164 H HN 0.401 nan 8.280 nan 0.000 0.379 165 M N 0.964 120.514 119.600 -0.082 0.000 2.662 165 M HA 0.303 4.778 4.480 -0.009 0.000 0.310 165 M C -0.427 175.996 176.300 0.205 0.000 1.204 165 M CA -0.824 54.509 55.300 0.055 0.000 0.891 165 M CB 2.190 34.859 32.600 0.116 0.000 1.732 165 M HN 0.135 nan 8.290 nan 0.000 0.467 166 E N 1.662 121.979 120.200 0.195 0.000 2.165 166 E HA 0.595 4.940 4.350 -0.009 0.000 0.266 166 E C -1.385 175.227 176.600 0.021 0.000 0.889 166 E CA -0.376 56.145 56.400 0.202 0.000 0.756 166 E CB 1.286 31.153 29.700 0.280 0.000 1.131 166 E HN 0.619 nan 8.360 nan 0.000 0.411 167 L N 5.618 126.792 121.223 -0.082 0.000 2.468 167 L HA 0.304 4.638 4.340 -0.009 0.000 0.254 167 L C -1.107 175.726 176.870 -0.062 0.000 1.171 167 L CA -1.606 53.174 54.840 -0.099 0.000 0.809 167 L CB 0.391 42.341 42.059 -0.183 0.000 1.155 167 L HN 0.599 nan 8.230 nan 0.000 0.473 168 P HA -0.181 nan 4.420 nan 0.000 0.216 168 P C 1.035 178.320 177.300 -0.026 0.000 1.150 168 P CA 1.660 64.750 63.100 -0.017 0.000 0.843 168 P CB -0.204 31.494 31.700 -0.003 0.000 0.787 169 T N -4.866 109.665 114.554 -0.038 0.000 3.215 169 T HA 0.328 4.673 4.350 -0.009 0.000 0.254 169 T C 1.493 176.154 174.700 -0.065 0.000 1.149 169 T CA 0.473 62.550 62.100 -0.039 0.000 1.042 169 T CB -1.058 67.792 68.868 -0.030 0.000 0.966 169 T HN 0.314 nan 8.240 nan 0.000 0.534 170 G N 0.797 109.543 108.800 -0.090 0.000 2.159 170 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.256 170 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.256 170 G C 0.177 174.888 174.900 -0.314 0.000 0.977 170 G CA 0.120 45.140 45.100 -0.132 0.000 0.652 170 G HN 1.296 nan 8.290 nan 0.000 0.531 171 V N -2.514 117.218 119.914 -0.302 0.000 3.134 171 V HA 0.892 5.007 4.120 -0.009 0.000 0.313 171 V C 0.369 176.158 176.094 -0.509 0.000 1.069 171 V CA -1.141 60.948 62.300 -0.352 0.000 1.048 171 V CB 1.193 32.935 31.823 -0.134 0.000 1.119 171 V HN 0.345 nan 8.190 nan 0.000 0.461 172 H N 0.202 119.375 119.070 0.171 0.000 2.621 172 H HA 0.892 5.444 4.556 -0.007 0.000 0.360 172 H C -0.069 175.414 175.328 0.258 0.000 1.163 172 H CA 0.115 56.346 56.048 0.305 0.000 1.194 172 H CB 1.834 31.945 29.762 0.582 0.000 1.649 172 H HN 1.149 nan 8.280 nan 0.000 0.532 173 A N 1.145 124.209 122.820 0.406 0.000 2.414 173 A HA 0.806 5.121 4.320 -0.009 0.000 0.306 173 A C -0.257 177.638 177.584 0.517 0.000 1.054 173 A CA 0.002 52.276 52.037 0.395 0.000 0.724 173 A CB 1.456 20.472 19.000 0.025 0.000 1.267 173 A HN 0.881 nan 8.150 nan 0.000 0.418 174 G N -0.410 108.697 108.800 0.512 0.000 2.682 174 G HA2 0.771 4.726 3.960 -0.009 0.000 0.303 174 G HA3 0.771 4.726 3.960 -0.009 0.000 0.303 174 G C -0.452 174.245 174.900 -0.337 0.000 1.341 174 G CA 0.267 45.320 45.100 -0.078 0.000 0.784 174 G HN 1.452 nan 8.290 nan 0.000 0.497 175 T N -1.818 112.383 114.554 -0.589 0.000 2.910 175 T HA 0.662 5.007 4.350 -0.009 0.000 0.287 175 T C -0.384 174.124 174.700 -0.320 0.000 1.050 175 T CA -0.266 61.496 62.100 -0.563 0.000 1.011 175 T CB 1.786 70.207 68.868 -0.745 0.000 1.195 175 T HN 0.708 nan 8.240 nan 0.000 0.540 176 D N 0.261 120.398 120.400 -0.439 0.000 2.433 176 D HA 0.168 4.802 4.640 -0.009 0.000 0.255 176 D C 1.026 177.101 176.300 -0.375 0.000 1.226 176 D CA -1.002 52.824 54.000 -0.290 0.000 1.015 176 D CB 0.199 40.793 40.800 -0.343 0.000 1.091 176 D HN 0.259 nan 8.370 nan 0.000 0.527 177 L N -0.396 120.523 121.223 -0.506 0.000 2.675 177 L HA 0.044 4.379 4.340 -0.009 0.000 0.239 177 L C 1.338 177.804 176.870 -0.673 0.000 1.151 177 L CA 1.100 55.408 54.840 -0.886 0.000 0.905 177 L CB -1.469 39.419 42.059 -1.952 0.000 1.057 177 L HN 0.710 nan 8.230 nan 0.000 0.435 178 E N -0.768 119.218 120.200 -0.356 0.000 2.526 178 E HA 0.170 4.515 4.350 -0.009 0.000 0.208 178 E C 1.346 177.851 176.600 -0.158 0.000 0.997 178 E CA 0.654 56.954 56.400 -0.167 0.000 0.961 178 E CB 0.439 30.086 29.700 -0.088 0.000 1.030 178 E HN 0.324 nan 8.360 nan 0.000 0.483 179 G N 1.563 110.224 108.800 -0.231 0.000 2.175 179 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.244 179 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.244 179 G C -0.026 174.712 174.900 -0.270 0.000 0.982 179 G CA 0.166 45.129 45.100 -0.228 0.000 0.641 179 G HN 0.071 nan 8.290 nan 0.000 0.527 180 K N 0.419 120.657 120.400 -0.269 0.000 2.297 180 K HA 0.532 4.847 4.320 -0.009 0.000 0.286 180 K C 0.255 176.657 176.600 -0.330 0.000 1.053 180 K CA -0.815 55.333 56.287 -0.230 0.000 0.940 180 K CB 0.367 32.745 32.500 -0.204 0.000 1.019 180 K HN 0.130 nan 8.250 nan 0.000 0.475 181 F N 1.855 121.656 119.950 -0.250 0.000 2.506 181 F HA 0.001 4.525 4.527 -0.006 0.000 0.351 181 F C 0.713 176.417 175.800 -0.159 0.000 1.136 181 F CA 0.260 58.156 58.000 -0.173 0.000 1.298 181 F CB 0.354 39.310 39.000 -0.074 0.000 1.145 181 F HN 0.363 nan 8.300 nan 0.000 0.593 182 Y N 2.057 122.514 120.300 0.262 0.000 2.336 182 Y HA 0.453 4.997 4.550 -0.010 0.000 0.335 182 Y C 0.789 176.849 175.900 0.266 0.000 1.046 182 Y CA 0.389 58.630 58.100 0.235 0.000 1.198 182 Y CB 0.619 39.283 38.460 0.339 0.000 1.182 182 Y HN 0.832 nan 8.280 nan 0.000 0.502 183 G N 4.439 113.244 108.800 0.009 0.000 2.725 183 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.220 183 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.220 183 G C -1.964 172.712 174.900 -0.373 0.000 1.357 183 G CA -0.498 44.414 45.100 -0.313 0.000 0.866 183 G HN 0.502 nan 8.290 nan 0.000 0.548 184 P HA 0.183 nan 4.420 nan 0.000 0.236 184 P C 0.764 177.737 177.300 -0.545 0.000 1.177 184 P CA 0.289 63.061 63.100 -0.547 0.000 0.773 184 P CB -0.014 31.390 31.700 -0.493 0.000 0.878 185 F N 1.693 121.545 119.950 -0.163 0.000 2.626 185 F HA 0.086 4.608 4.527 -0.009 0.000 0.354 185 F C 1.422 176.703 175.800 -0.866 0.000 1.168 185 F CA -0.304 57.460 58.000 -0.394 0.000 1.368 185 F CB -0.459 38.372 39.000 -0.282 0.000 1.092 185 F HN -0.195 nan 8.300 nan 0.000 0.612 186 V N -1.540 118.013 119.914 -0.602 0.000 3.040 186 V HA 0.527 4.642 4.120 -0.009 0.000 0.312 186 V C -0.888 174.918 176.094 -0.481 0.000 1.115 186 V CA -1.227 60.691 62.300 -0.637 0.000 0.998 186 V CB 2.072 33.759 31.823 -0.227 0.000 1.042 186 V HN 0.681 nan 8.190 nan 0.000 0.433 187 D N 1.343 121.641 120.400 -0.169 0.000 2.741 187 D HA 0.387 5.022 4.640 -0.009 0.000 0.233 187 D C 0.038 176.437 176.300 0.165 0.000 1.160 187 D CA -0.176 53.907 54.000 0.138 0.000 1.003 187 D CB -0.140 40.896 40.800 0.392 0.000 1.064 187 D HN 0.667 nan 8.370 nan 0.000 0.503 188 R N 0.139 120.672 120.500 0.055 0.000 2.668 188 R HA 0.301 4.636 4.340 -0.009 0.000 0.272 188 R C -0.967 175.337 176.300 0.007 0.000 1.019 188 R CA -0.915 55.215 56.100 0.050 0.000 0.894 188 R CB 1.456 31.780 30.300 0.040 0.000 1.228 188 R HN -0.043 nan 8.270 nan 0.000 0.460 189 Q N 1.271 121.071 119.800 0.000 0.000 2.472 189 Q HA 0.287 4.622 4.340 -0.009 0.000 0.227 189 Q C -0.898 175.101 176.000 -0.003 0.000 1.156 189 Q CA 0.520 56.319 55.803 -0.006 0.000 0.924 189 Q CB 1.022 29.754 28.738 -0.009 0.000 1.354 189 Q HN 0.500 nan 8.270 nan 0.000 0.525 190 T N 0.336 114.890 114.554 -0.001 0.000 2.804 190 T HA 0.774 5.119 4.350 -0.009 0.000 0.290 190 T C -1.326 173.378 174.700 0.007 0.000 1.099 190 T CA -0.478 61.622 62.100 0.001 0.000 1.011 190 T CB 1.209 70.075 68.868 -0.003 0.000 1.291 190 T HN 0.447 nan 8.240 nan 0.000 0.523 191 A N 2.117 124.943 122.820 0.010 0.000 2.302 191 A HA 0.635 4.950 4.320 -0.009 0.000 0.295 191 A C -0.300 177.303 177.584 0.032 0.000 1.235 191 A CA -0.220 51.828 52.037 0.018 0.000 0.876 191 A CB -0.278 18.730 19.000 0.014 0.000 1.133 191 A HN 0.654 nan 8.150 nan 0.000 0.533 192 Q N 1.146 120.977 119.800 0.053 0.000 2.386 192 Q HA 0.741 5.076 4.340 -0.009 0.000 0.274 192 Q C -1.109 174.966 176.000 0.126 0.000 1.011 192 Q CA -0.862 55.004 55.803 0.105 0.000 0.867 192 Q CB 1.875 30.706 28.738 0.155 0.000 1.409 192 Q HN 1.144 nan 8.270 nan 0.000 0.395 193 A N 1.034 123.960 122.820 0.176 0.000 2.539 193 A HA 0.905 5.220 4.320 -0.009 0.000 0.296 193 A C -1.022 176.729 177.584 0.279 0.000 1.073 193 A CA -0.354 51.778 52.037 0.158 0.000 0.700 193 A CB 1.719 20.772 19.000 0.089 0.000 1.296 193 A HN 0.978 nan 8.150 nan 0.000 0.405 194 A N 0.587 123.541 122.820 0.223 0.000 2.462 194 A HA 0.566 4.881 4.320 -0.009 0.000 0.243 194 A C 0.941 178.643 177.584 0.196 0.000 1.076 194 A CA 0.447 52.666 52.037 0.303 0.000 0.773 194 A CB -0.229 18.872 19.000 0.169 0.000 1.010 194 A HN 1.970 nan 8.150 nan 0.000 0.493 195 G N 0.582 109.498 108.800 0.194 0.000 2.611 195 G HA2 0.441 4.396 3.960 -0.009 0.000 0.273 195 G HA3 0.441 4.396 3.960 -0.009 0.000 0.273 195 G C 0.355 175.305 174.900 0.084 0.000 1.305 195 G CA 0.260 45.426 45.100 0.110 0.000 1.010 195 G HN 1.124 nan 8.290 nan 0.000 0.509 196 T N -0.354 114.232 114.554 0.054 0.000 2.834 196 T HA 0.269 4.614 4.350 -0.009 0.000 0.298 196 T C -0.053 174.662 174.700 0.026 0.000 0.966 196 T CA -0.514 61.607 62.100 0.035 0.000 1.141 196 T CB 1.412 70.295 68.868 0.025 0.000 0.905 196 T HN 0.394 nan 8.240 nan 0.000 0.535 197 D N 1.511 121.920 120.400 0.014 0.000 2.398 197 D HA 0.489 5.124 4.640 -0.009 0.000 0.247 197 D C 0.483 176.772 176.300 -0.019 0.000 1.227 197 D CA -0.049 53.946 54.000 -0.008 0.000 0.980 197 D CB 1.064 41.851 40.800 -0.022 0.000 1.106 197 D HN 0.860 nan 8.370 nan 0.000 0.493 198 T N -3.133 111.394 114.554 -0.045 0.000 2.864 198 T HA 0.511 4.856 4.350 -0.009 0.000 0.299 198 T C -0.545 174.077 174.700 -0.131 0.000 1.166 198 T CA -0.913 61.155 62.100 -0.054 0.000 1.007 198 T CB 1.077 69.932 68.868 -0.021 0.000 1.219 198 T HN 0.155 nan 8.240 nan 0.000 0.506 199 T N 1.900 116.311 114.554 -0.239 0.000 2.856 199 T HA 0.432 4.777 4.350 -0.009 0.000 0.292 199 T C 0.449 174.912 174.700 -0.394 0.000 0.980 199 T CA -0.503 61.325 62.100 -0.453 0.000 1.091 199 T CB 0.034 68.302 68.868 -0.999 0.000 0.936 199 T HN 0.537 nan 8.240 nan 0.000 0.503 200 I N 3.929 124.331 120.570 -0.280 0.000 2.357 200 I HA 0.037 4.202 4.170 -0.009 0.000 0.300 200 I C 1.757 177.798 176.117 -0.128 0.000 1.159 200 I CA -0.259 60.944 61.300 -0.161 0.000 1.339 200 I CB -0.119 37.812 38.000 -0.116 0.000 1.458 200 I HN 0.749 nan 8.210 nan 0.000 0.577 201 T N 4.730 119.264 114.554 -0.033 0.000 2.653 201 T HA -0.252 4.093 4.350 -0.009 0.000 0.268 201 T C 1.841 176.602 174.700 0.103 0.000 1.035 201 T CA 1.517 63.721 62.100 0.174 0.000 1.154 201 T CB -0.150 68.937 68.868 0.365 0.000 0.862 201 T HN 0.546 nan 8.240 nan 0.000 0.441 202 L N 1.937 123.138 121.223 -0.037 0.000 2.042 202 L HA -0.108 4.227 4.340 -0.009 0.000 0.210 202 L C 1.861 178.756 176.870 0.042 0.000 1.076 202 L CA 1.814 56.615 54.840 -0.064 0.000 0.749 202 L CB -0.815 41.075 42.059 -0.282 0.000 0.893 202 L HN 0.106 nan 8.230 nan 0.000 0.432 203 N N -0.839 117.883 118.700 0.038 0.000 2.270 203 N HA -0.098 4.637 4.740 -0.009 0.000 0.181 203 N C 1.873 177.486 175.510 0.171 0.000 1.016 203 N CA 1.466 54.583 53.050 0.112 0.000 0.870 203 N CB -0.467 38.058 38.487 0.064 0.000 0.979 203 N HN 0.285 nan 8.380 nan 0.000 0.431 204 V N 1.374 121.363 119.914 0.124 0.000 2.358 204 V HA -0.139 3.976 4.120 -0.009 0.000 0.246 204 V C 2.266 178.496 176.094 0.227 0.000 1.047 204 V CA 1.142 63.551 62.300 0.181 0.000 1.035 204 V CB -0.478 31.468 31.823 0.206 0.000 0.658 204 V HN 0.210 nan 8.190 nan 0.000 0.452 205 L N 0.097 121.422 121.223 0.169 0.000 2.083 205 L HA -0.134 4.201 4.340 -0.009 0.000 0.209 205 L C 2.707 179.707 176.870 0.216 0.000 1.083 205 L CA 1.489 56.399 54.840 0.117 0.000 0.752 205 L CB -0.790 41.331 42.059 0.104 0.000 0.899 205 L HN 0.342 nan 8.230 nan 0.000 0.433 206 A N -0.738 122.241 122.820 0.264 0.000 1.940 206 A HA -0.277 4.038 4.320 -0.009 0.000 0.219 206 A C 2.022 179.736 177.584 0.218 0.000 1.176 206 A CA 1.603 53.808 52.037 0.280 0.000 0.631 206 A CB -1.022 18.123 19.000 0.242 0.000 0.814 206 A HN 0.625 nan 8.150 nan 0.000 0.446 207 W N 0.491 121.795 121.300 0.007 0.000 2.388 207 W HA -0.068 4.586 4.660 -0.010 0.000 0.294 207 W C 1.745 178.134 176.519 -0.217 0.000 1.212 207 W CA 1.586 58.857 57.345 -0.125 0.000 1.271 207 W CB -0.229 29.209 29.460 -0.037 0.000 1.126 207 W HN 0.254 nan 8.180 nan 0.000 0.535 208 L N -0.985 120.128 121.223 -0.183 0.000 2.093 208 L HA -0.233 4.102 4.340 -0.009 0.000 0.208 208 L C 2.214 178.902 176.870 -0.303 0.000 1.085 208 L CA 1.070 55.639 54.840 -0.452 0.000 0.755 208 L CB -1.036 40.754 42.059 -0.449 0.000 0.904 208 L HN -0.040 nan 8.230 nan 0.000 0.435 209 Y N 0.078 120.279 120.300 -0.166 0.000 2.200 209 Y HA -0.195 4.350 4.550 -0.008 0.000 0.290 209 Y C 2.665 178.407 175.900 -0.263 0.000 1.137 209 Y CA 1.160 59.172 58.100 -0.145 0.000 1.163 209 Y CB -0.668 37.734 38.460 -0.096 0.000 0.988 209 Y HN 0.105 nan 8.280 nan 0.000 0.518 210 A N -0.146 122.521 122.820 -0.256 0.000 1.978 210 A HA -0.146 4.169 4.320 -0.009 0.000 0.220 210 A C 2.411 179.612 177.584 -0.639 0.000 1.170 210 A CA 1.765 53.455 52.037 -0.578 0.000 0.636 210 A CB -1.137 17.213 19.000 -1.082 0.000 0.810 210 A HN 0.414 nan 8.150 nan 0.000 0.448 211 A N -0.490 121.954 122.820 -0.626 0.000 1.855 211 A HA 0.031 4.345 4.320 -0.009 0.000 0.215 211 A C 2.210 179.646 177.584 -0.247 0.000 1.191 211 A CA 1.672 53.407 52.037 -0.504 0.000 0.613 211 A CB -1.054 17.623 19.000 -0.539 0.000 0.829 211 A HN 0.399 nan 8.150 nan 0.000 0.442 212 V N 0.509 120.337 119.914 -0.143 0.000 2.282 212 V HA -0.325 3.790 4.120 -0.009 0.000 0.249 212 V C 2.436 178.449 176.094 -0.136 0.000 1.057 212 V CA 2.236 64.450 62.300 -0.143 0.000 1.032 212 V CB -0.836 30.916 31.823 -0.118 0.000 0.645 212 V HN 0.574 nan 8.190 nan 0.000 0.447 213 I N 0.398 120.887 120.570 -0.135 0.000 2.315 213 I HA -0.258 3.907 4.170 -0.009 0.000 0.251 213 I C 1.162 177.198 176.117 -0.135 0.000 1.125 213 I CA 1.801 63.027 61.300 -0.124 0.000 1.392 213 I CB -0.431 37.485 38.000 -0.139 0.000 1.065 213 I HN 0.400 nan 8.210 nan 0.000 0.424 214 N N 0.261 118.850 118.700 -0.184 0.000 2.451 214 N HA 0.258 4.993 4.740 -0.009 0.000 0.264 214 N C 0.789 176.232 175.510 -0.111 0.000 1.167 214 N CA 0.600 53.560 53.050 -0.149 0.000 0.898 214 N CB 1.051 39.420 38.487 -0.196 0.000 1.176 214 N HN 0.375 nan 8.380 nan 0.000 0.507 215 G N -0.087 108.654 108.800 -0.098 0.000 2.358 215 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.224 215 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.224 215 G C -0.343 174.516 174.900 -0.068 0.000 1.073 215 G CA -0.415 44.643 45.100 -0.070 0.000 0.635 215 G HN 0.355 nan 8.290 nan 0.000 0.509 216 D N 1.389 121.746 120.400 -0.071 0.000 2.338 216 D HA 0.445 5.080 4.640 -0.009 0.000 0.255 216 D C 1.365 177.482 176.300 -0.304 0.000 1.237 216 D CA 0.067 54.042 54.000 -0.043 0.000 0.883 216 D CB 0.519 41.362 40.800 0.072 0.000 1.087 216 D HN 0.600 nan 8.370 nan 0.000 0.485 217 R N 2.376 122.649 120.500 -0.378 0.000 2.531 217 R HA 0.082 4.417 4.340 -0.009 0.000 0.316 217 R C 1.845 177.742 176.300 -0.671 0.000 0.955 217 R CA -0.365 55.338 56.100 -0.662 0.000 1.120 217 R CB 0.330 30.427 30.300 -0.338 0.000 1.361 217 R HN 0.550 nan 8.270 nan 0.000 0.534 218 W N 1.754 122.790 121.300 -0.439 0.000 2.363 218 W HA -0.185 4.470 4.660 -0.008 0.000 0.296 218 W C 1.064 177.462 176.519 -0.201 0.000 1.212 218 W CA 0.655 57.859 57.345 -0.236 0.000 1.260 218 W CB -1.021 28.401 29.460 -0.063 0.000 1.131 218 W HN -0.007 nan 8.180 nan 0.000 0.530 219 F N 0.998 120.583 119.950 -0.608 0.000 2.546 219 F HA 0.255 4.777 4.527 -0.009 0.000 0.298 219 F C 0.994 176.658 175.800 -0.226 0.000 1.120 219 F CA -0.230 57.455 58.000 -0.524 0.000 1.456 219 F CB -1.512 36.911 39.000 -0.962 0.000 1.088 219 F HN -0.334 nan 8.300 nan 0.000 0.572 220 L N 2.919 123.862 121.223 -0.467 0.000 2.410 220 L HA 0.154 4.489 4.340 -0.009 0.000 0.273 220 L C -0.087 176.735 176.870 -0.080 0.000 1.152 220 L CA -0.280 54.411 54.840 -0.249 0.000 0.855 220 L CB 0.189 42.033 42.059 -0.360 0.000 1.129 220 L HN 0.361 nan 8.230 nan 0.000 0.463 221 N N 1.954 120.653 118.700 -0.001 0.000 3.201 221 N HA 0.400 5.135 4.740 -0.009 0.000 0.344 221 N C 0.037 175.522 175.510 -0.041 0.000 1.465 221 N CA -0.947 52.126 53.050 0.039 0.000 0.731 221 N CB 0.709 39.321 38.487 0.210 0.000 1.677 221 N HN 0.216 nan 8.380 nan 0.000 0.631 222 R N -1.000 119.393 120.500 -0.179 0.000 2.334 222 R HA 0.286 4.621 4.340 -0.009 0.000 0.220 222 R C -0.402 175.574 176.300 -0.539 0.000 0.917 222 R CA 0.117 55.965 56.100 -0.421 0.000 1.073 222 R CB -0.652 29.263 30.300 -0.642 0.000 1.056 222 R HN 0.397 nan 8.270 nan 0.000 0.506 223 F N -0.582 119.370 119.950 0.002 0.000 2.585 223 F HA 0.443 4.965 4.527 -0.009 0.000 0.350 223 F C 0.994 176.800 175.800 0.010 0.000 1.074 223 F CA -0.666 57.339 58.000 0.010 0.000 1.032 223 F CB 1.130 40.141 39.000 0.018 0.000 1.330 223 F HN -0.310 nan 8.300 nan 0.000 0.495 224 T N -1.524 113.178 114.554 0.247 0.000 2.669 224 T HA 0.663 5.008 4.350 -0.009 0.000 0.283 224 T C -1.006 173.778 174.700 0.140 0.000 1.019 224 T CA -0.767 61.417 62.100 0.140 0.000 1.039 224 T CB 2.017 70.938 68.868 0.087 0.000 1.374 224 T HN 0.743 nan 8.240 nan 0.000 0.523 225 T N 0.577 115.194 114.554 0.104 0.000 2.718 225 T HA 0.629 4.974 4.350 -0.009 0.000 0.306 225 T C -1.375 173.381 174.700 0.093 0.000 1.485 225 T CA -0.310 61.855 62.100 0.108 0.000 0.997 225 T CB 1.237 70.191 68.868 0.144 0.000 1.504 225 T HN 1.013 nan 8.240 nan 0.000 0.497 226 T N 0.976 115.591 114.554 0.101 0.000 2.948 226 T HA 0.576 4.921 4.350 -0.009 0.000 0.285 226 T C 1.273 176.051 174.700 0.129 0.000 1.019 226 T CA -0.832 61.322 62.100 0.090 0.000 1.013 226 T CB 0.988 69.901 68.868 0.075 0.000 1.117 226 T HN 0.338 nan 8.240 nan 0.000 0.533 227 L N 1.577 122.869 121.223 0.114 0.000 1.990 227 L HA -0.119 4.216 4.340 -0.009 0.000 0.213 227 L C 2.397 179.387 176.870 0.199 0.000 1.072 227 L CA 1.839 56.775 54.840 0.160 0.000 0.755 227 L CB -1.743 40.384 42.059 0.114 0.000 0.889 227 L HN 0.785 nan 8.230 nan 0.000 0.432 228 N N -0.633 118.144 118.700 0.129 0.000 2.036 228 N HA -0.227 4.508 4.740 -0.009 0.000 0.195 228 N C 1.282 176.848 175.510 0.094 0.000 1.037 228 N CA 1.558 54.668 53.050 0.100 0.000 0.855 228 N CB -0.198 38.329 38.487 0.067 0.000 1.033 228 N HN 0.440 nan 8.380 nan 0.000 0.423 229 D N 0.595 121.053 120.400 0.098 0.000 2.149 229 D HA -0.161 4.474 4.640 -0.009 0.000 0.198 229 D C 1.634 177.983 176.300 0.083 0.000 0.990 229 D CA 0.745 54.790 54.000 0.075 0.000 0.839 229 D CB -0.544 40.302 40.800 0.077 0.000 0.948 229 D HN 0.237 nan 8.370 nan 0.000 0.460 230 F N 2.017 121.982 119.950 0.025 0.000 2.084 230 F HA -0.130 4.392 4.527 -0.009 0.000 0.296 230 F C 1.878 177.698 175.800 0.033 0.000 1.111 230 F CA 1.173 59.187 58.000 0.023 0.000 1.224 230 F CB -0.273 38.747 39.000 0.034 0.000 0.991 230 F HN -0.179 nan 8.300 nan 0.000 0.471 231 N N 0.832 119.545 118.700 0.023 0.000 2.289 231 N HA -0.159 4.576 4.740 -0.009 0.000 0.184 231 N C 2.059 177.500 175.510 -0.116 0.000 1.016 231 N CA 1.098 54.116 53.050 -0.053 0.000 0.872 231 N CB -0.431 38.129 38.487 0.122 0.000 0.973 231 N HN 0.391 nan 8.380 nan 0.000 0.433 232 L N 0.225 121.398 121.223 -0.083 0.000 2.217 232 L HA -0.068 4.267 4.340 -0.009 0.000 0.211 232 L C 1.866 178.673 176.870 -0.105 0.000 1.107 232 L CA 0.539 55.338 54.840 -0.068 0.000 0.783 232 L CB 0.131 42.172 42.059 -0.031 0.000 0.919 232 L HN -0.040 nan 8.230 nan 0.000 0.442 233 V N -0.956 118.847 119.914 -0.184 0.000 2.535 233 V HA -0.083 4.032 4.120 -0.009 0.000 0.246 233 V C 2.545 178.548 176.094 -0.151 0.000 1.045 233 V CA 1.245 63.459 62.300 -0.144 0.000 1.058 233 V CB -0.363 31.346 31.823 -0.191 0.000 0.689 233 V HN 0.431 nan 8.190 nan 0.000 0.461 234 A N 1.326 123.892 122.820 -0.423 0.000 1.858 234 A HA -0.267 4.048 4.320 -0.009 0.000 0.216 234 A C 2.334 179.893 177.584 -0.042 0.000 1.190 234 A CA 2.385 54.213 52.037 -0.348 0.000 0.617 234 A CB -0.633 18.085 19.000 -0.470 0.000 0.827 234 A HN 0.549 nan 8.150 nan 0.000 0.443 235 M N -0.202 119.370 119.600 -0.045 0.000 2.143 235 M HA -0.260 4.215 4.480 -0.009 0.000 0.258 235 M C 1.686 177.964 176.300 -0.037 0.000 1.071 235 M CA 2.602 57.900 55.300 -0.003 0.000 1.088 235 M CB -0.679 31.910 32.600 -0.018 0.000 1.360 235 M HN 0.351 nan 8.290 nan 0.000 0.404 236 K N -0.125 120.211 120.400 -0.107 0.000 2.063 236 K HA -0.154 4.161 4.320 -0.009 0.000 0.208 236 K C 1.092 177.452 176.600 -0.400 0.000 1.048 236 K CA 1.720 57.841 56.287 -0.278 0.000 0.928 236 K CB -0.387 31.875 32.500 -0.396 0.000 0.713 236 K HN 0.524 nan 8.250 nan 0.000 0.442 237 Y N 0.643 120.916 120.300 -0.045 0.000 2.537 237 Y HA 0.095 4.640 4.550 -0.009 0.000 0.303 237 Y C 0.168 176.169 175.900 0.168 0.000 1.176 237 Y CA -0.471 57.639 58.100 0.016 0.000 1.273 237 Y CB -0.279 38.127 38.460 -0.091 0.000 1.110 237 Y HN 0.127 nan 8.280 nan 0.000 0.518 238 N N -0.629 118.184 118.700 0.189 0.000 2.747 238 N HA -0.264 4.471 4.740 -0.009 0.000 0.249 238 N C -1.292 174.363 175.510 0.242 0.000 1.107 238 N CA 0.442 53.597 53.050 0.174 0.000 0.707 238 N CB -1.577 36.981 38.487 0.119 0.000 1.054 238 N HN 0.301 nan 8.380 nan 0.000 0.555 239 Y N 0.542 120.874 120.300 0.052 0.000 2.376 239 Y HA 0.402 4.947 4.550 -0.008 0.000 0.325 239 Y C 1.012 176.951 175.900 0.064 0.000 1.199 239 Y CA -0.732 57.404 58.100 0.061 0.000 1.206 239 Y CB 0.790 39.295 38.460 0.074 0.000 1.229 239 Y HN -0.020 nan 8.280 nan 0.000 0.480 240 E N 3.464 123.760 120.200 0.160 0.000 2.392 240 E HA 0.146 4.491 4.350 -0.009 0.000 0.264 240 E C -2.365 174.370 176.600 0.225 0.000 1.024 240 E CA -1.722 54.766 56.400 0.148 0.000 0.903 240 E CB 0.341 30.103 29.700 0.103 0.000 0.963 240 E HN 0.325 nan 8.360 nan 0.000 0.432 241 P HA 0.005 nan 4.420 nan 0.000 0.269 241 P C -0.477 177.010 177.300 0.311 0.000 1.209 241 P CA -0.136 63.096 63.100 0.220 0.000 0.776 241 P CB 0.422 32.213 31.700 0.151 0.000 0.876 242 L N 3.426 124.872 121.223 0.372 0.000 2.282 242 L HA 0.470 4.804 4.340 -0.009 0.000 0.288 242 L C 0.426 177.449 176.870 0.255 0.000 1.033 242 L CA 0.130 55.224 54.840 0.424 0.000 0.807 242 L CB 0.866 43.148 42.059 0.371 0.000 1.209 242 L HN 0.432 nan 8.230 nan 0.000 0.423 243 T N 0.606 115.228 114.554 0.114 0.000 2.923 243 T HA 0.269 4.614 4.350 -0.009 0.000 0.281 243 T C 0.646 175.321 174.700 -0.041 0.000 0.995 243 T CA -0.355 61.695 62.100 -0.084 0.000 0.985 243 T CB 1.325 70.007 68.868 -0.311 0.000 1.114 243 T HN 0.584 nan 8.240 nan 0.000 0.548 244 Q N 0.213 119.993 119.800 -0.034 0.000 2.167 244 Q HA -0.062 4.273 4.340 -0.009 0.000 0.202 244 Q C 1.416 177.418 176.000 0.003 0.000 0.970 244 Q CA 2.050 57.855 55.803 0.002 0.000 0.855 244 Q CB -0.806 27.935 28.738 0.005 0.000 0.911 244 Q HN 0.850 nan 8.270 nan 0.000 0.438 245 D N -1.095 119.276 120.400 -0.049 0.000 2.144 245 D HA -0.144 4.491 4.640 -0.009 0.000 0.200 245 D C 1.497 177.850 176.300 0.089 0.000 0.978 245 D CA 1.219 55.216 54.000 -0.006 0.000 0.833 245 D CB -0.104 40.672 40.800 -0.040 0.000 0.961 245 D HN 0.369 nan 8.370 nan 0.000 0.470 246 H N -0.051 119.052 119.070 0.056 0.000 2.321 246 H HA -0.033 4.518 4.556 -0.009 0.000 0.300 246 H C 2.325 177.682 175.328 0.049 0.000 1.087 246 H CA 0.633 56.718 56.048 0.061 0.000 1.319 246 H CB -0.714 29.091 29.762 0.071 0.000 1.379 246 H HN 0.054 nan 8.280 nan 0.000 0.501 247 V N 1.339 121.355 119.914 0.169 0.000 2.332 247 V HA -0.224 3.891 4.120 -0.009 0.000 0.248 247 V C 2.040 178.176 176.094 0.070 0.000 1.055 247 V CA 2.024 64.381 62.300 0.094 0.000 1.038 247 V CB -0.314 31.545 31.823 0.060 0.000 0.651 247 V HN 0.365 nan 8.190 nan 0.000 0.450 248 D N 0.016 120.456 120.400 0.066 0.000 2.117 248 D HA -0.094 4.541 4.640 -0.009 0.000 0.198 248 D C 2.057 178.387 176.300 0.051 0.000 0.982 248 D CA 1.266 55.295 54.000 0.048 0.000 0.828 248 D CB -0.208 40.618 40.800 0.044 0.000 0.967 248 D HN 0.403 nan 8.370 nan 0.000 0.464 249 I N 0.635 121.254 120.570 0.081 0.000 2.423 249 I HA -0.219 3.946 4.170 -0.009 0.000 0.254 249 I C 2.011 178.154 176.117 0.044 0.000 1.151 249 I CA 0.637 61.986 61.300 0.083 0.000 1.421 249 I CB -0.057 38.019 38.000 0.127 0.000 1.079 249 I HN -0.040 nan 8.210 nan 0.000 0.431 250 L N 0.215 121.456 121.223 0.029 0.000 2.599 250 L HA 0.070 4.405 4.340 -0.009 0.000 0.230 250 L C 2.439 179.231 176.870 -0.130 0.000 1.141 250 L CA 0.248 55.059 54.840 -0.047 0.000 0.877 250 L CB -0.625 41.447 42.059 0.022 0.000 1.009 250 L HN 0.255 nan 8.230 nan 0.000 0.447 251 G N 1.534 110.296 108.800 -0.062 0.000 2.491 251 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.218 251 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.218 251 G C -0.669 174.163 174.900 -0.113 0.000 1.180 251 G CA 0.736 45.794 45.100 -0.070 0.000 0.774 251 G HN 0.314 nan 8.290 nan 0.000 0.562 252 P HA -0.083 nan 4.420 nan 0.000 0.215 252 P C 2.084 179.279 177.300 -0.175 0.000 1.157 252 P CA 0.817 63.856 63.100 -0.102 0.000 0.874 252 P CB -0.161 31.500 31.700 -0.065 0.000 0.790 253 L N -1.125 119.926 121.223 -0.287 0.000 2.083 253 L HA -0.161 4.174 4.340 -0.009 0.000 0.209 253 L C 2.648 179.179 176.870 -0.564 0.000 1.083 253 L CA 1.667 56.235 54.840 -0.454 0.000 0.752 253 L CB -1.008 40.645 42.059 -0.677 0.000 0.899 253 L HN 0.077 nan 8.230 nan 0.000 0.433 254 S N -0.254 115.102 115.700 -0.572 0.000 2.356 254 S HA -0.189 4.276 4.470 -0.009 0.000 0.223 254 S C 2.152 176.695 174.600 -0.095 0.000 1.032 254 S CA 1.282 59.320 58.200 -0.269 0.000 1.005 254 S CB -0.104 63.023 63.200 -0.121 0.000 0.867 254 S HN 0.427 nan 8.310 nan 0.000 0.449 255 A N 0.798 123.558 122.820 -0.100 0.000 1.902 255 A HA -0.134 4.181 4.320 -0.009 0.000 0.217 255 A C 2.202 179.755 177.584 -0.052 0.000 1.181 255 A CA 1.735 53.739 52.037 -0.055 0.000 0.623 255 A CB -0.943 18.027 19.000 -0.050 0.000 0.818 255 A HN 0.715 nan 8.150 nan 0.000 0.443 256 Q N -0.646 119.108 119.800 -0.077 0.000 2.170 256 Q HA -0.150 4.185 4.340 -0.009 0.000 0.203 256 Q C 1.880 177.857 176.000 -0.039 0.000 0.976 256 Q CA 1.963 57.729 55.803 -0.061 0.000 0.858 256 Q CB -0.078 28.611 28.738 -0.081 0.000 0.907 256 Q HN 0.819 nan 8.270 nan 0.000 0.433 257 T N -5.562 108.981 114.554 -0.018 0.000 3.014 257 T HA 0.317 4.661 4.350 -0.009 0.000 0.250 257 T C 1.212 175.927 174.700 0.025 0.000 1.060 257 T CA 0.550 62.665 62.100 0.025 0.000 1.040 257 T CB 0.878 69.820 68.868 0.124 0.000 0.971 257 T HN 0.394 nan 8.240 nan 0.000 0.497 258 G N 1.581 110.395 108.800 0.024 0.000 2.176 258 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.253 258 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.253 258 G C -0.041 174.882 174.900 0.038 0.000 0.979 258 G CA 0.013 45.122 45.100 0.016 0.000 0.641 258 G HN 0.641 nan 8.290 nan 0.000 0.530 259 I N 1.731 122.365 120.570 0.107 0.000 2.339 259 I HA 0.590 4.754 4.170 -0.009 0.000 0.290 259 I C 0.990 177.210 176.117 0.171 0.000 0.994 259 I CA -0.553 60.818 61.300 0.117 0.000 1.191 259 I CB 1.623 39.679 38.000 0.094 0.000 1.343 259 I HN 0.279 nan 8.210 nan 0.000 0.458 260 A N 5.655 128.529 122.820 0.089 0.000 2.498 260 A HA 0.187 4.502 4.320 -0.009 0.000 0.239 260 A C 1.301 178.957 177.584 0.120 0.000 1.068 260 A CA -0.294 51.792 52.037 0.082 0.000 0.766 260 A CB 0.443 19.468 19.000 0.042 0.000 1.003 260 A HN 0.664 nan 8.150 nan 0.000 0.497 261 V N 2.804 122.793 119.914 0.125 0.000 2.332 261 V HA -0.255 3.860 4.120 -0.009 0.000 0.248 261 V C 2.251 178.362 176.094 0.029 0.000 1.055 261 V CA 2.235 64.617 62.300 0.136 0.000 1.038 261 V CB -0.929 30.951 31.823 0.095 0.000 0.651 261 V HN 0.799 nan 8.190 nan 0.000 0.450 262 L N -0.313 120.917 121.223 0.012 0.000 2.465 262 L HA -0.084 4.251 4.340 -0.009 0.000 0.224 262 L C 2.008 178.875 176.870 -0.005 0.000 1.145 262 L CA 0.839 55.668 54.840 -0.019 0.000 0.834 262 L CB -0.446 41.619 42.059 0.010 0.000 0.944 262 L HN 0.321 nan 8.230 nan 0.000 0.451 263 D N -0.499 119.907 120.400 0.010 0.000 2.137 263 D HA -0.161 4.474 4.640 -0.009 0.000 0.202 263 D C 2.023 178.311 176.300 -0.020 0.000 0.970 263 D CA 0.924 54.932 54.000 0.012 0.000 0.837 263 D CB 0.065 40.871 40.800 0.010 0.000 0.981 263 D HN 0.081 nan 8.370 nan 0.000 0.475 264 M N -0.035 119.527 119.600 -0.064 0.000 2.229 264 M HA -0.081 4.394 4.480 -0.009 0.000 0.264 264 M C 1.667 177.889 176.300 -0.130 0.000 1.063 264 M CA 1.152 56.359 55.300 -0.155 0.000 1.114 264 M CB -0.303 32.082 32.600 -0.358 0.000 1.387 264 M HN 0.043 nan 8.290 nan 0.000 0.420 265 C N -0.347 118.860 119.300 -0.154 0.000 2.450 265 C HA 0.072 4.526 4.460 -0.009 0.000 0.279 265 C C 2.840 177.828 174.990 -0.004 0.000 1.335 265 C CA 0.736 59.587 59.018 -0.278 0.000 1.749 265 C CB -1.765 25.647 27.740 -0.546 0.000 1.963 265 C HN 0.696 nan 8.230 nan 0.000 0.501 266 A N 0.685 123.529 122.820 0.041 0.000 1.898 266 A HA 0.131 4.446 4.320 -0.009 0.000 0.216 266 A C 2.362 180.003 177.584 0.095 0.000 1.181 266 A CA 1.868 53.971 52.037 0.110 0.000 0.620 266 A CB -0.831 18.253 19.000 0.141 0.000 0.819 266 A HN 0.527 nan 8.150 nan 0.000 0.442 267 A N -0.116 122.744 122.820 0.065 0.000 1.858 267 A HA -0.096 4.219 4.320 -0.009 0.000 0.216 267 A C 2.209 179.810 177.584 0.028 0.000 1.190 267 A CA 1.534 53.612 52.037 0.068 0.000 0.617 267 A CB -0.745 18.307 19.000 0.087 0.000 0.827 267 A HN 0.515 nan 8.150 nan 0.000 0.443 268 L N -0.201 121.025 121.223 0.005 0.000 2.012 268 L HA -0.241 4.094 4.340 -0.009 0.000 0.210 268 L C 2.615 179.485 176.870 0.001 0.000 1.073 268 L CA 2.616 57.453 54.840 -0.004 0.000 0.748 268 L CB -0.524 41.578 42.059 0.071 0.000 0.891 268 L HN 0.593 nan 8.230 nan 0.000 0.431 269 K N 0.015 120.483 120.400 0.114 0.000 2.113 269 K HA -0.300 4.015 4.320 -0.009 0.000 0.208 269 K C 1.921 178.467 176.600 -0.091 0.000 1.047 269 K CA 2.128 58.420 56.287 0.008 0.000 0.928 269 K CB -0.154 32.415 32.500 0.115 0.000 0.716 269 K HN 0.456 nan 8.250 nan 0.000 0.446 270 E N 0.489 120.667 120.200 -0.038 0.000 2.072 270 E HA -0.140 4.205 4.350 -0.009 0.000 0.191 270 E C 2.123 178.686 176.600 -0.062 0.000 0.985 270 E CA 0.814 57.190 56.400 -0.041 0.000 0.801 270 E CB -0.015 29.699 29.700 0.023 0.000 0.750 270 E HN 0.351 nan 8.360 nan 0.000 0.452 271 L N 0.746 121.932 121.223 -0.062 0.000 2.265 271 L HA -0.186 4.148 4.340 -0.009 0.000 0.215 271 L C 2.364 179.134 176.870 -0.166 0.000 1.117 271 L CA 0.631 55.432 54.840 -0.064 0.000 0.782 271 L CB -0.285 41.724 42.059 -0.085 0.000 0.914 271 L HN 0.251 nan 8.230 nan 0.000 0.441 272 L N -1.195 119.836 121.223 -0.321 0.000 2.162 272 L HA -0.119 4.216 4.340 -0.009 0.000 0.205 272 L C 2.400 178.839 176.870 -0.719 0.000 1.086 272 L CA 0.963 55.406 54.840 -0.661 0.000 0.778 272 L CB -0.245 41.232 42.059 -0.971 0.000 0.928 272 L HN 0.264 nan 8.230 nan 0.000 0.446 273 Q N -0.615 118.942 119.800 -0.405 0.000 2.354 273 Q HA -0.041 4.294 4.340 -0.009 0.000 0.203 273 Q C 1.450 177.411 176.000 -0.064 0.000 0.933 273 Q CA 0.715 56.418 55.803 -0.166 0.000 0.901 273 Q CB 0.306 29.000 28.738 -0.074 0.000 1.007 273 Q HN 0.384 nan 8.270 nan 0.000 0.495 274 N N -0.836 117.827 118.700 -0.062 0.000 2.454 274 N HA 0.139 4.873 4.740 -0.009 0.000 0.177 274 N C 0.066 175.588 175.510 0.020 0.000 1.049 274 N CA 0.976 54.026 53.050 -0.000 0.000 0.887 274 N CB 1.083 39.589 38.487 0.031 0.000 1.095 274 N HN 0.232 nan 8.380 nan 0.000 0.446 275 G N 0.293 109.098 108.800 0.009 0.000 2.757 275 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.638 275 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.638 275 G C 0.485 175.454 174.900 0.116 0.000 1.344 275 G CA 0.050 45.176 45.100 0.044 0.000 0.855 275 G HN 0.071 nan 8.290 nan 0.000 0.537 276 M N 0.020 119.713 119.600 0.154 0.000 2.466 276 M HA 0.144 4.619 4.480 -0.009 0.000 0.265 276 M C 0.938 177.284 176.300 0.078 0.000 1.122 276 M CA 0.875 56.334 55.300 0.265 0.000 1.157 276 M CB -0.142 32.672 32.600 0.357 0.000 1.352 276 M HN 0.712 nan 8.290 nan 0.000 0.464 277 N N 1.235 119.955 118.700 0.033 0.000 2.688 277 N HA -0.117 4.618 4.740 -0.009 0.000 0.261 277 N C 0.502 175.964 175.510 -0.081 0.000 1.116 277 N CA 0.893 53.931 53.050 -0.020 0.000 0.689 277 N CB -1.745 36.733 38.487 -0.015 0.000 0.882 277 N HN 0.698 nan 8.380 nan 0.000 0.554 278 G N -1.171 107.592 108.800 -0.062 0.000 2.245 278 G HA2 -0.401 3.554 3.960 -0.009 0.000 0.264 278 G HA3 -0.401 3.554 3.960 -0.009 0.000 0.264 278 G C 0.358 175.170 174.900 -0.146 0.000 0.985 278 G CA 0.739 45.788 45.100 -0.085 0.000 0.625 278 G HN 0.652 nan 8.290 nan 0.000 0.536 279 R N 0.886 121.229 120.500 -0.261 0.000 2.532 279 R HA 0.620 4.955 4.340 -0.009 0.000 0.272 279 R C 0.617 176.847 176.300 -0.117 0.000 1.032 279 R CA 0.423 56.244 56.100 -0.464 0.000 1.089 279 R CB 0.933 30.442 30.300 -1.319 0.000 1.098 279 R HN 0.387 nan 8.270 nan 0.000 0.526 280 T N -1.379 113.203 114.554 0.047 0.000 2.930 280 T HA 0.612 4.957 4.350 -0.009 0.000 0.290 280 T C -0.096 174.948 174.700 0.573 0.000 1.052 280 T CA -0.806 61.476 62.100 0.304 0.000 1.017 280 T CB 1.176 70.147 68.868 0.172 0.000 1.137 280 T HN 0.344 nan 8.240 nan 0.000 0.511 281 I N 2.797 123.609 120.570 0.405 0.000 2.410 281 I HA 0.304 4.468 4.170 -0.009 0.000 0.286 281 I C -0.394 175.772 176.117 0.082 0.000 1.009 281 I CA -0.972 60.441 61.300 0.188 0.000 1.111 281 I CB 1.669 39.635 38.000 -0.058 0.000 1.262 281 I HN 0.553 nan 8.210 nan 0.000 0.443 282 L N 6.548 127.762 121.223 -0.016 0.000 3.737 282 L HA -0.239 4.096 4.340 -0.009 0.000 0.418 282 L C 1.325 178.280 176.870 0.140 0.000 1.216 282 L CA 1.541 56.379 54.840 -0.003 0.000 0.915 282 L CB -2.153 39.840 42.059 -0.109 0.000 1.834 282 L HN 1.106 nan 8.230 nan 0.000 0.943 283 G N -1.632 107.257 108.800 0.148 0.000 2.162 283 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.260 283 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.260 283 G C 0.449 175.449 174.900 0.167 0.000 0.976 283 G CA 1.007 46.193 45.100 0.143 0.000 0.655 283 G HN 1.043 nan 8.290 nan 0.000 0.533 284 S N -1.008 114.832 115.700 0.233 0.000 2.607 284 S HA 0.731 5.196 4.470 -0.009 0.000 0.303 284 S C 1.104 175.845 174.600 0.234 0.000 1.086 284 S CA 0.831 59.168 58.200 0.228 0.000 0.995 284 S CB 1.678 65.047 63.200 0.283 0.000 1.084 284 S HN 1.098 nan 8.310 nan 0.000 0.507 285 T N 1.293 115.947 114.554 0.168 0.000 3.174 285 T HA 0.432 4.777 4.350 -0.009 0.000 0.269 285 T C 0.157 174.935 174.700 0.129 0.000 1.017 285 T CA -0.257 61.939 62.100 0.159 0.000 0.899 285 T CB -0.597 68.335 68.868 0.107 0.000 1.077 285 T HN 0.511 nan 8.240 nan 0.000 0.552 286 I N 0.851 121.490 120.570 0.114 0.000 2.730 286 I HA 0.506 4.671 4.170 -0.009 0.000 0.298 286 I C -1.407 174.690 176.117 -0.032 0.000 1.089 286 I CA -1.983 59.340 61.300 0.039 0.000 1.041 286 I CB 2.360 40.357 38.000 -0.005 0.000 1.235 286 I HN 0.073 nan 8.210 nan 0.000 0.423 287 L N 5.363 126.537 121.223 -0.083 0.000 2.261 287 L HA 0.329 4.664 4.340 -0.009 0.000 0.289 287 L C -0.154 176.401 176.870 -0.525 0.000 1.059 287 L CA -0.365 54.336 54.840 -0.233 0.000 0.816 287 L CB 0.873 42.948 42.059 0.026 0.000 1.191 287 L HN 0.542 nan 8.230 nan 0.000 0.431 288 E N 3.061 122.507 120.200 -1.256 0.000 2.344 288 E HA -0.007 4.337 4.350 -0.009 0.000 0.270 288 E C -0.039 176.224 176.600 -0.561 0.000 1.021 288 E CA -0.063 55.732 56.400 -1.007 0.000 0.887 288 E CB 0.769 29.538 29.700 -1.551 0.000 0.997 288 E HN 0.561 nan 8.360 nan 0.000 0.429 289 D N 3.235 123.452 120.400 -0.305 0.000 2.599 289 D HA 0.020 4.655 4.640 -0.009 0.000 0.249 289 D C -0.258 175.969 176.300 -0.122 0.000 1.313 289 D CA -0.066 53.833 54.000 -0.168 0.000 0.815 289 D CB 0.115 40.789 40.800 -0.208 0.000 1.077 289 D HN 0.514 nan 8.370 nan 0.000 0.492 290 E N 0.093 120.208 120.200 -0.142 0.000 2.496 290 E HA 0.172 4.517 4.350 -0.009 0.000 0.200 290 E C -0.717 175.710 176.600 -0.289 0.000 1.016 290 E CA -0.260 56.004 56.400 -0.227 0.000 0.962 290 E CB 0.433 29.936 29.700 -0.328 0.000 1.071 290 E HN 0.194 nan 8.360 nan 0.000 0.457 291 F N 1.066 121.018 119.950 0.003 0.000 2.493 291 F HA 0.178 4.700 4.527 -0.009 0.000 0.329 291 F C 0.913 176.786 175.800 0.121 0.000 1.126 291 F CA -0.883 57.180 58.000 0.105 0.000 0.937 291 F CB 1.596 40.776 39.000 0.300 0.000 1.146 291 F HN -0.221 nan 8.300 nan 0.000 0.442 292 T N 0.272 115.003 114.554 0.295 0.000 2.902 292 T HA 0.325 4.670 4.350 -0.009 0.000 0.280 292 T C -2.143 172.717 174.700 0.267 0.000 0.992 292 T CA -2.007 60.233 62.100 0.234 0.000 1.015 292 T CB 1.680 70.670 68.868 0.204 0.000 1.044 292 T HN 0.221 nan 8.240 nan 0.000 0.520 293 P HA -0.067 nan 4.420 nan 0.000 0.216 293 P C 1.229 178.640 177.300 0.184 0.000 1.153 293 P CA 0.825 64.024 63.100 0.166 0.000 0.858 293 P CB -0.135 31.639 31.700 0.123 0.000 0.789 294 F N 0.886 120.894 119.950 0.096 0.000 2.134 294 F HA -0.208 4.312 4.527 -0.012 0.000 0.299 294 F C 1.595 177.459 175.800 0.107 0.000 1.097 294 F CA 1.631 59.687 58.000 0.094 0.000 1.264 294 F CB -0.543 38.517 39.000 0.100 0.000 1.001 294 F HN -0.165 nan 8.300 nan 0.000 0.479 295 D N 0.169 120.769 120.400 0.332 0.000 2.144 295 D HA -0.153 4.482 4.640 -0.009 0.000 0.199 295 D C 2.521 178.917 176.300 0.160 0.000 0.984 295 D CA 1.460 55.599 54.000 0.231 0.000 0.834 295 D CB -0.548 40.458 40.800 0.344 0.000 0.955 295 D HN 0.279 nan 8.370 nan 0.000 0.465 296 V N 0.546 120.584 119.914 0.208 0.000 2.307 296 V HA -0.180 3.935 4.120 -0.009 0.000 0.245 296 V C 2.643 178.761 176.094 0.040 0.000 1.045 296 V CA 0.902 63.322 62.300 0.199 0.000 1.024 296 V CB -0.358 31.538 31.823 0.121 0.000 0.651 296 V HN 0.049 nan 8.190 nan 0.000 0.449 297 V N 0.086 119.960 119.914 -0.066 0.000 2.261 297 V HA -0.297 3.818 4.120 -0.009 0.000 0.246 297 V C 2.582 178.560 176.094 -0.194 0.000 1.047 297 V CA 2.470 64.688 62.300 -0.138 0.000 1.015 297 V CB -0.816 30.902 31.823 -0.175 0.000 0.642 297 V HN 0.495 nan 8.190 nan 0.000 0.446 298 R N -0.192 120.085 120.500 -0.371 0.000 2.153 298 R HA -0.286 4.049 4.340 -0.009 0.000 0.252 298 R C 2.220 178.425 176.300 -0.157 0.000 1.158 298 R CA 2.412 58.295 56.100 -0.362 0.000 0.975 298 R CB -0.149 29.846 30.300 -0.507 0.000 0.871 298 R HN 0.631 nan 8.270 nan 0.000 0.450 299 Q N -1.222 118.531 119.800 -0.078 0.000 2.282 299 Q HA 0.091 4.426 4.340 -0.009 0.000 0.206 299 Q C -0.937 175.088 176.000 0.041 0.000 0.878 299 Q CA -0.017 55.785 55.803 -0.002 0.000 0.944 299 Q CB 0.755 29.516 28.738 0.038 0.000 1.100 299 Q HN 0.316 nan 8.270 nan 0.000 0.509 300 C N 1.223 120.527 119.300 0.007 0.000 2.653 300 C HA 0.651 5.106 4.460 -0.009 0.000 0.291 300 C C -0.535 174.436 174.990 -0.032 0.000 1.064 300 C CA -0.896 58.118 59.018 -0.007 0.000 1.469 300 C CB 0.154 27.879 27.740 -0.026 0.000 1.861 300 C HN 0.302 nan 8.230 nan 0.000 0.434 301 S N 0.000 115.685 115.700 -0.024 0.000 2.498 301 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 301 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 301 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517