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 2hob_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 LNGSCGSVGF 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 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 G N 0.542 109.391 108.800 0.082 0.000 2.662 2 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 2 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 2 G C -1.480 173.550 174.900 0.217 0.000 1.271 2 G CA -0.189 44.980 45.100 0.114 0.000 0.816 2 G HN 1.497 nan 8.290 nan 0.000 0.608 3 F N 1.237 121.182 119.950 -0.009 0.000 2.651 3 F HA 0.748 5.275 4.527 0.000 0.000 0.329 3 F C -0.225 175.596 175.800 0.036 0.000 1.186 3 F CA -0.869 57.109 58.000 -0.037 0.000 1.046 3 F CB 1.645 40.575 39.000 -0.117 0.000 1.296 3 F HN 0.638 nan 8.300 nan 0.000 0.497 4 R N 3.114 123.446 120.500 -0.279 0.000 2.795 4 R HA 0.347 4.688 4.340 0.000 0.000 0.275 4 R C -1.100 175.170 176.300 -0.049 0.000 0.981 4 R CA -1.380 54.671 56.100 -0.082 0.000 0.917 4 R CB 2.295 32.563 30.300 -0.053 0.000 1.202 4 R HN 0.507 nan 8.270 nan 0.000 0.469 5 K N 1.920 122.372 120.400 0.087 0.000 2.294 5 K HA 0.134 4.454 4.320 0.000 0.000 0.288 5 K C -0.076 176.450 176.600 -0.124 0.000 1.072 5 K CA 0.415 56.661 56.287 -0.068 0.000 0.960 5 K CB 0.177 32.572 32.500 -0.175 0.000 1.043 5 K HN 0.377 nan 8.250 nan 0.000 0.455 6 M N 3.261 122.764 119.600 -0.162 0.000 2.268 6 M HA 0.433 4.913 4.480 0.000 0.000 0.344 6 M C -0.734 175.402 176.300 -0.274 0.000 1.106 6 M CA -0.513 54.672 55.300 -0.191 0.000 1.010 6 M CB 1.318 33.796 32.600 -0.204 0.000 1.649 6 M HN 0.660 nan 8.290 nan 0.000 0.443 7 A N 3.828 126.517 122.820 -0.219 0.000 2.264 7 A HA 0.689 5.009 4.320 0.000 0.000 0.304 7 A C -0.936 176.509 177.584 -0.232 0.000 1.100 7 A CA -0.509 51.386 52.037 -0.235 0.000 0.839 7 A CB 0.414 19.345 19.000 -0.115 0.000 1.121 7 A HN 0.766 nan 8.150 nan 0.000 0.496 8 F N 0.480 120.383 119.950 -0.078 0.000 2.410 8 F HA 0.381 4.908 4.527 0.000 0.000 0.334 8 F C -1.671 174.201 175.800 0.121 0.000 1.134 8 F CA -1.484 56.532 58.000 0.027 0.000 1.227 8 F CB 0.189 39.216 39.000 0.046 0.000 1.194 8 F HN 0.295 nan 8.300 nan 0.000 0.571 9 P HA 0.013 nan 4.420 nan 0.000 0.264 9 P C 0.108 177.576 177.300 0.281 0.000 1.193 9 P CA 0.240 63.477 63.100 0.227 0.000 0.763 9 P CB 0.568 32.372 31.700 0.173 0.000 0.810 10 S N 1.148 116.983 115.700 0.224 0.000 2.575 10 S HA 0.056 4.526 4.470 0.000 0.000 0.215 10 S C 2.045 176.664 174.600 0.031 0.000 0.966 10 S CA 0.367 58.678 58.200 0.185 0.000 0.911 10 S CB -0.791 62.538 63.200 0.214 0.000 0.780 10 S HN 0.482 nan 8.310 nan 0.000 0.514 11 G N 2.717 111.545 108.800 0.046 0.000 2.513 11 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 11 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 11 G C 1.457 176.343 174.900 -0.023 0.000 1.160 11 G CA 0.986 46.096 45.100 0.017 0.000 0.767 11 G HN 0.571 nan 8.290 nan 0.000 0.571 12 K N -0.364 120.008 120.400 -0.046 0.000 2.211 12 K HA -0.005 4.315 4.320 0.000 0.000 0.204 12 K C 2.448 178.986 176.600 -0.104 0.000 1.047 12 K CA 0.969 57.214 56.287 -0.072 0.000 0.935 12 K CB -0.049 32.399 32.500 -0.086 0.000 0.728 12 K HN 0.302 nan 8.250 nan 0.000 0.452 13 V N 0.900 120.695 119.914 -0.199 0.000 2.599 13 V HA -0.112 4.008 4.120 0.000 0.000 0.245 13 V C 1.674 177.726 176.094 -0.070 0.000 1.046 13 V CA 1.197 63.379 62.300 -0.196 0.000 1.065 13 V CB -0.180 31.291 31.823 -0.588 0.000 0.703 13 V HN 0.261 nan 8.190 nan 0.000 0.464 14 E N 1.119 121.291 120.200 -0.047 0.000 2.130 14 E HA -0.196 4.154 4.350 0.000 0.000 0.196 14 E C 2.158 178.771 176.600 0.022 0.000 0.998 14 E CA 1.382 57.787 56.400 0.008 0.000 0.806 14 E CB -0.423 29.292 29.700 0.025 0.000 0.738 14 E HN 0.626 nan 8.360 nan 0.000 0.459 15 G N -0.124 108.680 108.800 0.006 0.000 2.776 15 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 15 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 15 G C 1.072 175.980 174.900 0.014 0.000 1.145 15 G CA 0.406 45.512 45.100 0.009 0.000 0.791 15 G HN 0.287 nan 8.290 nan 0.000 0.530 16 C N 0.496 119.812 119.300 0.026 0.000 3.183 16 C HA 0.456 4.916 4.460 0.000 0.000 0.285 16 C C 0.476 175.528 174.990 0.104 0.000 1.313 16 C CA -0.916 58.131 59.018 0.048 0.000 1.711 16 C CB -0.773 26.960 27.740 -0.012 0.000 2.135 16 C HN 0.235 nan 8.230 nan 0.000 0.651 17 M N 2.420 122.072 119.600 0.087 0.000 2.180 17 M HA 0.523 5.003 4.480 0.000 0.000 0.358 17 M C -0.058 176.299 176.300 0.095 0.000 1.233 17 M CA 0.190 55.532 55.300 0.069 0.000 1.114 17 M CB 0.676 33.303 32.600 0.047 0.000 1.594 17 M HN 0.208 nan 8.290 nan 0.000 0.467 18 V N 1.024 120.970 119.914 0.053 0.000 3.167 18 V HA 0.672 4.792 4.120 0.000 0.000 0.310 18 V C -1.010 175.070 176.094 -0.022 0.000 1.207 18 V CA -1.035 61.272 62.300 0.011 0.000 1.059 18 V CB 2.102 33.890 31.823 -0.058 0.000 1.079 18 V HN 0.876 nan 8.190 nan 0.000 0.446 19 Q N 0.487 120.264 119.800 -0.039 0.000 2.282 19 Q HA 0.755 5.095 4.340 0.000 0.000 0.260 19 Q C -1.835 174.133 176.000 -0.052 0.000 0.964 19 Q CA -0.640 55.144 55.803 -0.031 0.000 0.880 19 Q CB 2.170 30.902 28.738 -0.009 0.000 1.286 19 Q HN 0.790 nan 8.270 nan 0.000 0.445 20 V N 3.147 123.036 119.914 -0.042 0.000 2.487 20 V HA 0.506 4.626 4.120 0.000 0.000 0.298 20 V C -0.596 175.502 176.094 0.006 0.000 1.028 20 V CA -0.559 61.723 62.300 -0.030 0.000 0.860 20 V CB 2.020 33.814 31.823 -0.049 0.000 0.991 20 V HN 0.878 nan 8.190 nan 0.000 0.427 21 T N 3.104 117.674 114.554 0.026 0.000 2.861 21 T HA 0.454 4.804 4.350 0.000 0.000 0.287 21 T C -0.940 173.765 174.700 0.008 0.000 1.003 21 T CA -0.392 61.718 62.100 0.017 0.000 0.977 21 T CB 1.493 70.361 68.868 -0.001 0.000 0.996 21 T HN 0.764 nan 8.240 nan 0.000 0.448 22 C N 3.557 122.839 119.300 -0.030 0.000 2.478 22 C HA 0.739 5.199 4.460 0.000 0.000 0.334 22 C C 1.186 176.110 174.990 -0.111 0.000 1.106 22 C CA 0.894 59.826 59.018 -0.143 0.000 1.363 22 C CB -1.027 26.604 27.740 -0.182 0.000 1.941 22 C HN 1.303 nan 8.230 nan 0.000 0.436 23 G N 5.251 113.980 108.800 -0.118 0.000 2.536 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 23 G C 0.802 175.676 174.900 -0.043 0.000 1.152 23 G CA 1.076 46.127 45.100 -0.080 0.000 0.970 23 G HN 1.617 nan 8.290 nan 0.000 0.549 24 T N -1.888 112.650 114.554 -0.027 0.000 3.069 24 T HA 0.481 4.831 4.350 0.000 0.000 0.252 24 T C 0.744 175.449 174.700 0.007 0.000 1.053 24 T CA 1.289 63.384 62.100 -0.008 0.000 0.964 24 T CB 0.314 69.179 68.868 -0.005 0.000 1.005 24 T HN 0.750 nan 8.240 nan 0.000 0.532 25 T N 2.910 117.469 114.554 0.009 0.000 2.744 25 T HA 0.521 4.871 4.350 0.000 0.000 0.291 25 T C -0.428 174.290 174.700 0.029 0.000 0.957 25 T CA -0.234 61.886 62.100 0.033 0.000 1.002 25 T CB 1.345 70.244 68.868 0.051 0.000 0.919 25 T HN 0.154 nan 8.240 nan 0.000 0.468 26 T N 4.568 119.145 114.554 0.039 0.000 2.841 26 T HA 0.733 5.083 4.350 0.000 0.000 0.283 26 T C -0.801 173.919 174.700 0.035 0.000 1.000 26 T CA -0.678 61.441 62.100 0.031 0.000 0.977 26 T CB 0.939 69.826 68.868 0.033 0.000 0.979 26 T HN 0.502 nan 8.240 nan 0.000 0.446 27 L N 0.708 121.934 121.223 0.004 0.000 2.669 27 L HA 0.715 5.056 4.340 0.000 0.000 0.255 27 L C -0.873 175.969 176.870 -0.047 0.000 1.123 27 L CA -1.170 53.658 54.840 -0.020 0.000 0.941 27 L CB 0.694 42.717 42.059 -0.060 0.000 1.552 27 L HN 0.328 nan 8.230 nan 0.000 0.394 28 N N -0.375 118.279 118.700 -0.077 0.000 2.508 28 N HA 0.716 5.456 4.740 0.000 0.000 0.285 28 N C -0.539 174.908 175.510 -0.105 0.000 1.144 28 N CA 0.059 53.064 53.050 -0.075 0.000 0.978 28 N CB 1.899 40.342 38.487 -0.073 0.000 1.180 28 N HN 0.999 nan 8.380 nan 0.000 0.484 29 G N -0.093 108.658 108.800 -0.081 0.000 2.680 29 G HA2 0.551 4.511 3.960 0.000 0.000 0.290 29 G HA3 0.551 4.511 3.960 0.000 0.000 0.290 29 G C -1.645 173.228 174.900 -0.045 0.000 1.355 29 G CA -0.426 44.622 45.100 -0.087 0.000 0.903 29 G HN 0.374 nan 8.290 nan 0.000 0.474 30 L N 0.528 121.734 121.223 -0.029 0.000 2.305 30 L HA 0.708 5.048 4.340 0.000 0.000 0.284 30 L C -1.461 175.488 176.870 0.133 0.000 1.013 30 L CA -0.956 53.866 54.840 -0.031 0.000 0.819 30 L CB 1.355 43.267 42.059 -0.244 0.000 1.227 30 L HN 0.567 nan 8.230 nan 0.000 0.417 31 W N 7.966 129.214 121.300 -0.087 0.000 2.283 31 W HA 0.587 5.248 4.660 0.000 0.000 0.317 31 W C -1.828 174.650 176.519 -0.069 0.000 1.042 31 W CA -1.319 55.989 57.345 -0.061 0.000 1.348 31 W CB 0.608 30.035 29.460 -0.056 0.000 1.216 31 W HN 0.359 nan 8.180 nan 0.000 0.404 32 L N 8.148 129.422 121.223 0.085 0.000 2.349 32 L HA 0.281 4.622 4.340 0.000 0.000 0.278 32 L C 0.510 177.367 176.870 -0.022 0.000 0.996 32 L CA -0.781 53.985 54.840 -0.122 0.000 0.825 32 L CB 1.663 43.537 42.059 -0.308 0.000 1.243 32 L HN 0.415 nan 8.230 nan 0.000 0.412 33 D N 1.899 122.224 120.400 -0.125 0.000 3.845 33 D HA -0.280 4.360 4.640 0.000 0.000 0.144 33 D C 0.388 176.722 176.300 0.056 0.000 0.889 33 D CA 2.147 56.123 54.000 -0.040 0.000 1.096 33 D CB -0.279 40.558 40.800 0.062 0.000 0.515 33 D HN 0.949 nan 8.370 nan 0.000 0.525 34 D N 0.622 121.099 120.400 0.128 0.000 2.525 34 D HA 0.211 4.851 4.640 0.000 0.000 0.229 34 D C -0.363 176.022 176.300 0.142 0.000 1.202 34 D CA 0.021 54.139 54.000 0.196 0.000 0.828 34 D CB 0.025 40.892 40.800 0.112 0.000 1.008 34 D HN 0.141 nan 8.370 nan 0.000 0.493 35 T N -0.664 113.978 114.554 0.146 0.000 2.893 35 T HA 0.533 4.883 4.350 0.000 0.000 0.291 35 T C -0.726 173.935 174.700 -0.065 0.000 1.028 35 T CA -0.666 61.390 62.100 -0.073 0.000 0.995 35 T CB 2.516 71.230 68.868 -0.256 0.000 1.051 35 T HN -0.138 nan 8.240 nan 0.000 0.470 36 V N 2.960 122.709 119.914 -0.276 0.000 2.444 36 V HA 0.451 4.572 4.120 0.000 0.000 0.294 36 V C -1.381 174.491 176.094 -0.371 0.000 1.022 36 V CA -0.896 61.283 62.300 -0.201 0.000 0.850 36 V CB 1.039 32.725 31.823 -0.229 0.000 0.992 36 V HN 0.828 nan 8.190 nan 0.000 0.426 37 Y N 3.896 124.116 120.300 -0.133 0.000 2.342 37 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 37 Y C 0.490 176.259 175.900 -0.219 0.000 1.067 37 Y CA -0.530 57.462 58.100 -0.180 0.000 1.128 37 Y CB 1.701 40.033 38.460 -0.213 0.000 1.200 37 Y HN 0.859 nan 8.280 nan 0.000 0.464 38 C N 1.655 120.887 119.300 -0.113 0.000 3.311 38 C HA 0.645 5.105 4.460 0.000 0.000 0.325 38 C C -3.103 171.730 174.990 -0.262 0.000 1.352 38 C CA -2.830 56.068 59.018 -0.200 0.000 1.308 38 C CB 1.722 29.344 27.740 -0.197 0.000 1.619 38 C HN 0.511 nan 8.230 nan 0.000 0.469 39 P HA 0.208 nan 4.420 nan 0.000 0.264 39 P C 0.780 177.859 177.300 -0.368 0.000 1.193 39 P CA 0.133 62.894 63.100 -0.565 0.000 0.763 39 P CB 0.458 31.500 31.700 -1.098 0.000 0.810 40 R N 4.478 124.861 120.500 -0.195 0.000 2.237 40 R HA -0.152 4.188 4.340 0.000 0.000 0.219 40 R C 1.538 177.877 176.300 0.065 0.000 1.080 40 R CA 1.236 57.271 56.100 -0.108 0.000 0.995 40 R CB -0.917 29.253 30.300 -0.216 0.000 0.875 40 R HN 0.627 nan 8.270 nan 0.000 0.462 41 H N 0.015 119.154 119.070 0.116 0.000 2.567 41 H HA 0.028 4.585 4.556 0.000 0.000 0.276 41 H C 1.593 177.014 175.328 0.155 0.000 1.016 41 H CA 0.690 56.903 56.048 0.275 0.000 1.186 41 H CB 0.022 29.930 29.762 0.243 0.000 1.351 41 H HN 0.153 nan 8.280 nan 0.000 0.605 42 V N 2.446 122.359 119.914 -0.001 0.000 2.720 42 V HA -0.194 3.926 4.120 0.000 0.000 0.256 42 V C 2.029 178.191 176.094 0.113 0.000 1.082 42 V CA 1.367 63.694 62.300 0.046 0.000 1.101 42 V CB -0.639 31.181 31.823 -0.005 0.000 0.693 42 V HN 0.539 nan 8.190 nan 0.000 0.479 43 I N -1.649 119.020 120.570 0.165 0.000 3.735 43 I HA 0.262 4.432 4.170 0.000 0.000 0.310 43 I C 0.692 176.852 176.117 0.072 0.000 1.270 43 I CA -0.502 60.859 61.300 0.103 0.000 1.207 43 I CB -1.464 36.625 38.000 0.149 0.000 1.013 43 I HN 0.096 nan 8.210 nan 0.000 0.452 44 C N 1.645 121.015 119.300 0.116 0.000 2.366 44 C HA 0.734 5.194 4.460 0.000 0.000 0.345 44 C C 1.157 176.169 174.990 0.037 0.000 1.209 44 C CA -0.087 58.964 59.018 0.056 0.000 2.050 44 C CB 0.981 28.772 27.740 0.084 0.000 2.359 44 C HN 0.656 nan 8.230 nan 0.000 0.527 45 T N -0.382 114.173 114.554 0.001 0.000 2.912 45 T HA 0.535 4.886 4.350 0.000 0.000 0.280 45 T C 1.096 175.796 174.700 -0.001 0.000 0.989 45 T CA 0.035 62.134 62.100 -0.001 0.000 0.995 45 T CB 1.219 70.077 68.868 -0.016 0.000 1.077 45 T HN 0.786 nan 8.240 nan 0.000 0.531 46 A N 0.233 123.054 122.820 0.001 0.000 1.986 46 A HA -0.104 4.216 4.320 0.000 0.000 0.220 46 A C 2.223 179.799 177.584 -0.013 0.000 1.171 46 A CA 1.404 53.440 52.037 -0.003 0.000 0.640 46 A CB -0.902 18.098 19.000 0.001 0.000 0.811 46 A HN 0.870 nan 8.150 nan 0.000 0.451 47 E N 0.083 120.273 120.200 -0.018 0.000 2.274 47 E HA -0.107 4.243 4.350 0.000 0.000 0.194 47 E C 0.878 177.455 176.600 -0.037 0.000 0.996 47 E CA 0.790 57.176 56.400 -0.024 0.000 0.840 47 E CB -0.206 29.480 29.700 -0.023 0.000 0.772 47 E HN 0.628 nan 8.360 nan 0.000 0.491 48 D N -0.009 120.364 120.400 -0.045 0.000 2.289 48 D HA -0.025 4.615 4.640 0.000 0.000 0.207 48 D C 1.802 178.051 176.300 -0.086 0.000 0.966 48 D CA 0.329 54.283 54.000 -0.077 0.000 0.868 48 D CB -0.028 40.717 40.800 -0.092 0.000 0.943 48 D HN 0.232 nan 8.370 nan 0.000 0.514 49 M N 0.213 119.785 119.600 -0.048 0.000 2.358 49 M HA -0.129 4.351 4.480 0.000 0.000 0.264 49 M C 2.038 178.320 176.300 -0.029 0.000 1.064 49 M CA 0.768 56.048 55.300 -0.033 0.000 1.093 49 M CB 0.018 32.603 32.600 -0.025 0.000 1.401 49 M HN 0.019 nan 8.290 nan 0.000 0.440 50 L N 0.066 121.270 121.223 -0.032 0.000 2.162 50 L HA 0.040 4.380 4.340 0.000 0.000 0.205 50 L C 0.755 177.609 176.870 -0.027 0.000 1.086 50 L CA 1.581 56.407 54.840 -0.023 0.000 0.778 50 L CB 0.095 42.142 42.059 -0.019 0.000 0.928 50 L HN 0.215 nan 8.230 nan 0.000 0.446 51 N N 0.023 118.695 118.700 -0.047 0.000 2.687 51 N HA 0.250 4.990 4.740 0.000 0.000 0.275 51 N C -2.811 172.641 175.510 -0.097 0.000 1.789 51 N CA -1.491 51.529 53.050 -0.051 0.000 0.806 51 N CB 0.512 38.978 38.487 -0.036 0.000 1.256 51 N HN 0.104 nan 8.380 nan 0.000 0.500 52 P HA 0.197 nan 4.420 nan 0.000 0.280 52 P C -0.906 176.204 177.300 -0.316 0.000 1.244 52 P CA -0.241 62.659 63.100 -0.333 0.000 0.784 52 P CB 0.964 32.282 31.700 -0.636 0.000 0.913 53 N N 2.704 121.260 118.700 -0.240 0.000 2.546 53 N HA 0.084 4.824 4.740 0.000 0.000 0.238 53 N C 0.447 175.892 175.510 -0.109 0.000 0.984 53 N CA -0.363 52.624 53.050 -0.104 0.000 0.935 53 N CB 0.368 38.832 38.487 -0.039 0.000 1.122 53 N HN 0.260 nan 8.380 nan 0.000 0.510 54 Y N 1.661 121.985 120.300 0.040 0.000 2.293 54 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 54 Y C 2.340 178.269 175.900 0.048 0.000 1.137 54 Y CA 1.039 59.170 58.100 0.051 0.000 1.202 54 Y CB 0.205 38.703 38.460 0.064 0.000 0.990 54 Y HN 0.615 nan 8.280 nan 0.000 0.537 55 E N 0.445 120.752 120.200 0.179 0.000 2.077 55 E HA -0.260 4.090 4.350 0.000 0.000 0.193 55 E C 1.469 178.117 176.600 0.080 0.000 0.989 55 E CA 1.587 58.056 56.400 0.115 0.000 0.800 55 E CB -0.102 29.647 29.700 0.082 0.000 0.746 55 E HN 0.488 nan 8.360 nan 0.000 0.452 56 D N -0.271 120.159 120.400 0.050 0.000 2.123 56 D HA -0.094 4.546 4.640 0.000 0.000 0.200 56 D C 2.136 178.447 176.300 0.018 0.000 0.976 56 D CA 0.818 54.832 54.000 0.023 0.000 0.831 56 D CB 0.043 40.843 40.800 0.000 0.000 0.974 56 D HN 0.158 nan 8.370 nan 0.000 0.469 57 L N -0.060 121.169 121.223 0.009 0.000 2.083 57 L HA -0.105 4.235 4.340 0.000 0.000 0.209 57 L C 2.243 179.137 176.870 0.040 0.000 1.083 57 L CA 0.387 55.227 54.840 -0.000 0.000 0.752 57 L CB -0.302 41.736 42.059 -0.034 0.000 0.899 57 L HN 0.215 nan 8.230 nan 0.000 0.433 58 L N -0.333 120.951 121.223 0.101 0.000 2.109 58 L HA -0.134 4.206 4.340 0.000 0.000 0.207 58 L C 2.213 179.163 176.870 0.132 0.000 1.086 58 L CA 1.429 56.356 54.840 0.146 0.000 0.760 58 L CB -0.339 41.843 42.059 0.205 0.000 0.910 58 L HN 0.077 nan 8.230 nan 0.000 0.437 59 I N -0.231 120.397 120.570 0.097 0.000 2.567 59 I HA -0.226 3.945 4.170 0.000 0.000 0.257 59 I C 2.233 178.382 176.117 0.054 0.000 1.184 59 I CA 1.275 62.624 61.300 0.083 0.000 1.451 59 I CB -0.356 37.676 38.000 0.052 0.000 1.089 59 I HN 0.237 nan 8.210 nan 0.000 0.441 60 R N 0.190 120.704 120.500 0.022 0.000 2.313 60 R HA 0.065 4.405 4.340 0.000 0.000 0.199 60 R C 0.137 176.400 176.300 -0.062 0.000 0.958 60 R CA 0.219 56.309 56.100 -0.017 0.000 1.047 60 R CB -0.029 30.252 30.300 -0.031 0.000 0.955 60 R HN 0.113 nan 8.270 nan 0.000 0.481 61 K N 0.949 121.314 120.400 -0.059 0.000 2.156 61 K HA 0.280 4.600 4.320 0.000 0.000 0.250 61 K C 0.187 176.695 176.600 -0.153 0.000 0.955 61 K CA -0.341 55.831 56.287 -0.192 0.000 0.855 61 K CB 1.964 34.287 32.500 -0.295 0.000 1.101 61 K HN -0.023 nan 8.250 nan 0.000 0.434 62 S N 0.101 115.615 115.700 -0.310 0.000 2.759 62 S HA 0.323 4.793 4.470 0.000 0.000 0.310 62 S C 0.752 175.203 174.600 -0.248 0.000 1.123 62 S CA -0.683 57.374 58.200 -0.238 0.000 0.959 62 S CB 0.985 63.899 63.200 -0.477 0.000 1.172 62 S HN 0.429 nan 8.310 nan 0.000 0.539 63 N N 1.398 120.089 118.700 -0.015 0.000 2.104 63 N HA -0.145 4.595 4.740 0.000 0.000 0.190 63 N C 1.442 177.013 175.510 0.103 0.000 1.024 63 N CA 2.068 55.185 53.050 0.113 0.000 0.853 63 N CB -0.968 37.631 38.487 0.187 0.000 1.008 63 N HN 0.952 nan 8.380 nan 0.000 0.424 64 H N -1.629 117.460 119.070 0.033 0.000 2.556 64 H HA 0.334 4.891 4.556 0.000 0.000 0.268 64 H C 1.485 176.765 175.328 -0.080 0.000 0.996 64 H CA 0.402 56.447 56.048 -0.006 0.000 1.157 64 H CB -0.116 29.637 29.762 -0.015 0.000 1.355 64 H HN -0.073 nan 8.280 nan 0.000 0.597 65 S N -0.122 115.349 115.700 -0.382 0.000 2.481 65 S HA 0.048 4.518 4.470 0.000 0.000 0.231 65 S C -0.212 174.058 174.600 -0.550 0.000 0.996 65 S CA 0.298 58.186 58.200 -0.521 0.000 0.942 65 S CB -0.155 62.567 63.200 -0.798 0.000 0.768 65 S HN 0.312 nan 8.310 nan 0.000 0.520 66 F N 1.039 120.900 119.950 -0.148 0.000 2.427 66 F HA 0.551 5.078 4.527 0.000 0.000 0.346 66 F C -0.312 175.432 175.800 -0.092 0.000 1.120 66 F CA -1.095 56.830 58.000 -0.125 0.000 1.033 66 F CB 1.018 39.924 39.000 -0.157 0.000 1.126 66 F HN -0.086 nan 8.300 nan 0.000 0.462 67 L N 4.766 126.040 121.223 0.085 0.000 2.287 67 L HA 0.710 5.050 4.340 0.000 0.000 0.287 67 L C -1.039 175.826 176.870 -0.008 0.000 1.022 67 L CA -0.544 54.309 54.840 0.021 0.000 0.814 67 L CB 1.394 43.451 42.059 -0.003 0.000 1.217 67 L HN 0.382 nan 8.230 nan 0.000 0.420 68 V N 5.234 125.110 119.914 -0.063 0.000 2.407 68 V HA 0.466 4.586 4.120 0.000 0.000 0.291 68 V C -0.421 175.577 176.094 -0.159 0.000 1.018 68 V CA -0.574 61.645 62.300 -0.135 0.000 0.842 68 V CB 1.439 33.127 31.823 -0.225 0.000 0.996 68 V HN 0.807 nan 8.190 nan 0.000 0.426 69 Q N 3.576 123.298 119.800 -0.130 0.000 2.333 69 Q HA 0.755 5.095 4.340 0.000 0.000 0.268 69 Q C -0.614 175.320 176.000 -0.110 0.000 1.007 69 Q CA -0.588 55.151 55.803 -0.108 0.000 0.810 69 Q CB 1.800 30.507 28.738 -0.051 0.000 1.264 69 Q HN 0.887 nan 8.270 nan 0.000 0.452 70 A N 3.846 126.592 122.820 -0.123 0.000 2.316 70 A HA 0.722 5.042 4.320 0.000 0.000 0.324 70 A C 0.663 178.269 177.584 0.037 0.000 1.375 70 A CA 0.336 52.352 52.037 -0.035 0.000 0.882 70 A CB 0.236 19.194 19.000 -0.070 0.000 1.152 70 A HN 1.165 nan 8.150 nan 0.000 0.512 71 G N 2.359 111.189 108.800 0.049 0.000 2.543 71 G HA2 -0.332 3.628 3.960 0.000 0.000 0.286 71 G HA3 -0.332 3.628 3.960 0.000 0.000 0.286 71 G C 0.660 175.577 174.900 0.029 0.000 1.153 71 G CA 0.664 45.794 45.100 0.051 0.000 0.968 71 G HN 1.087 nan 8.290 nan 0.000 0.544 72 N N 0.238 118.955 118.700 0.028 0.000 2.234 72 N HA 0.394 5.134 4.740 0.000 0.000 0.227 72 N C -0.167 175.348 175.510 0.009 0.000 1.151 72 N CA 0.521 53.581 53.050 0.017 0.000 0.865 72 N CB 0.546 39.045 38.487 0.020 0.000 1.066 72 N HN 0.510 nan 8.380 nan 0.000 0.515 73 V N 1.608 121.526 119.914 0.006 0.000 2.394 73 V HA 0.357 4.477 4.120 0.000 0.000 0.282 73 V C 0.064 176.128 176.094 -0.051 0.000 1.031 73 V CA -0.828 61.468 62.300 -0.007 0.000 0.881 73 V CB 1.638 33.474 31.823 0.022 0.000 0.982 73 V HN 0.095 nan 8.190 nan 0.000 0.451 74 Q N 4.324 124.094 119.800 -0.050 0.000 2.267 74 Q HA 0.527 4.867 4.340 0.000 0.000 0.255 74 Q C -0.719 175.216 176.000 -0.109 0.000 0.923 74 Q CA -0.133 55.625 55.803 -0.075 0.000 0.925 74 Q CB 2.040 30.750 28.738 -0.047 0.000 1.195 74 Q HN 0.592 nan 8.270 nan 0.000 0.417 75 L N 1.793 122.912 121.223 -0.174 0.000 2.344 75 L HA 0.547 4.887 4.340 0.000 0.000 0.272 75 L C 0.400 177.189 176.870 -0.135 0.000 1.035 75 L CA -0.760 53.953 54.840 -0.212 0.000 0.807 75 L CB 1.482 43.283 42.059 -0.430 0.000 1.237 75 L HN 0.358 nan 8.230 nan 0.000 0.442 76 R N 1.347 121.791 120.500 -0.094 0.000 2.338 76 R HA 0.487 4.827 4.340 0.000 0.000 0.317 76 R C -1.232 175.040 176.300 -0.046 0.000 0.968 76 R CA -0.599 55.472 56.100 -0.047 0.000 0.849 76 R CB 1.588 31.876 30.300 -0.020 0.000 1.128 76 R HN 0.412 nan 8.270 nan 0.000 0.448 77 V N 7.400 127.301 119.914 -0.023 0.000 2.488 77 V HA 0.105 4.225 4.120 0.000 0.000 0.277 77 V C 1.149 177.259 176.094 0.026 0.000 1.046 77 V CA 0.042 62.329 62.300 -0.021 0.000 0.986 77 V CB 1.113 32.936 31.823 0.000 0.000 0.989 77 V HN 0.787 nan 8.190 nan 0.000 0.475 78 I N 1.841 122.419 120.570 0.014 0.000 3.947 78 I HA 0.761 4.931 4.170 0.000 0.000 0.327 78 I C 0.494 176.636 176.117 0.041 0.000 1.519 78 I CA -0.112 61.210 61.300 0.036 0.000 1.122 78 I CB 0.631 38.642 38.000 0.020 0.000 1.146 78 I HN 0.633 nan 8.210 nan 0.000 0.442 79 G N 1.570 110.401 108.800 0.052 0.000 2.411 79 G HA2 0.463 4.423 3.960 0.000 0.000 0.295 79 G HA3 0.463 4.423 3.960 0.000 0.000 0.295 79 G C -1.756 173.175 174.900 0.051 0.000 1.542 79 G CA -0.519 44.604 45.100 0.038 0.000 0.814 79 G HN 0.526 nan 8.290 nan 0.000 0.557 80 H N -1.655 117.351 119.070 -0.106 0.000 3.079 80 H HA 0.849 5.405 4.556 0.000 0.000 0.356 80 H C -0.769 174.491 175.328 -0.114 0.000 1.221 80 H CA -0.428 55.513 56.048 -0.178 0.000 1.185 80 H CB 1.504 31.115 29.762 -0.251 0.000 1.882 80 H HN 1.382 nan 8.280 nan 0.000 0.543 81 S N 2.203 117.847 115.700 -0.094 0.000 2.588 81 S HA 0.523 4.993 4.470 0.000 0.000 0.269 81 S C -0.856 173.716 174.600 -0.047 0.000 1.157 81 S CA -1.102 57.043 58.200 -0.093 0.000 0.824 81 S CB 2.552 65.691 63.200 -0.103 0.000 1.126 81 S HN 0.766 nan 8.310 nan 0.000 0.464 82 M N 1.778 121.365 119.600 -0.022 0.000 2.268 82 M HA 0.498 4.978 4.480 0.000 0.000 0.344 82 M C -1.100 175.185 176.300 -0.025 0.000 1.106 82 M CA -0.213 55.076 55.300 -0.019 0.000 1.010 82 M CB 1.654 34.261 32.600 0.013 0.000 1.649 82 M HN 0.871 nan 8.290 nan 0.000 0.443 83 Q N 4.414 124.194 119.800 -0.033 0.000 2.394 83 Q HA 0.349 4.689 4.340 0.000 0.000 0.261 83 Q C -0.524 175.446 176.000 -0.050 0.000 1.023 83 Q CA -0.187 55.602 55.803 -0.024 0.000 0.720 83 Q CB 0.727 29.469 28.738 0.006 0.000 1.241 83 Q HN 1.114 nan 8.270 nan 0.000 0.483 84 N N 0.861 119.532 118.700 -0.050 0.000 1.293 84 N HA -0.342 4.398 4.740 0.000 0.000 0.140 84 N C -0.103 175.346 175.510 -0.101 0.000 0.753 84 N CA 2.058 55.068 53.050 -0.066 0.000 0.979 84 N CB -1.146 37.292 38.487 -0.082 0.000 1.228 84 N HN 0.661 nan 8.380 nan 0.000 0.509 85 C N 1.051 120.270 119.300 -0.135 0.000 2.625 85 C HA 0.422 4.883 4.460 0.000 0.000 0.285 85 C C 0.398 175.324 174.990 -0.106 0.000 1.279 85 C CA -0.398 58.523 59.018 -0.163 0.000 1.698 85 C CB -1.893 25.738 27.740 -0.182 0.000 1.821 85 C HN 0.163 nan 8.230 nan 0.000 0.600 86 L N 0.114 121.275 121.223 -0.104 0.000 2.303 86 L HA 0.635 4.975 4.340 0.000 0.000 0.266 86 L C -0.377 176.439 176.870 -0.090 0.000 1.011 86 L CA -0.657 54.131 54.840 -0.086 0.000 0.818 86 L CB 1.178 43.200 42.059 -0.060 0.000 1.326 86 L HN -0.032 nan 8.230 nan 0.000 0.435 87 L N 1.100 122.253 121.223 -0.117 0.000 2.334 87 L HA 0.554 4.894 4.340 0.000 0.000 0.276 87 L C -0.537 176.210 176.870 -0.204 0.000 1.014 87 L CA -0.701 54.050 54.840 -0.149 0.000 0.815 87 L CB 1.984 43.920 42.059 -0.206 0.000 1.268 87 L HN 0.532 nan 8.230 nan 0.000 0.428 88 R N 3.611 123.972 120.500 -0.232 0.000 2.320 88 R HA 0.535 4.875 4.340 0.000 0.000 0.319 88 R C -1.244 174.858 176.300 -0.329 0.000 0.969 88 R CA -0.494 55.392 56.100 -0.358 0.000 0.857 88 R CB 1.226 31.356 30.300 -0.284 0.000 1.160 88 R HN 0.466 nan 8.270 nan 0.000 0.491 89 L N 3.263 124.256 121.223 -0.383 0.000 2.265 89 L HA 0.409 4.749 4.340 0.000 0.000 0.289 89 L C 0.260 176.982 176.870 -0.247 0.000 1.033 89 L CA -0.598 54.041 54.840 -0.335 0.000 0.814 89 L CB 1.136 42.943 42.059 -0.419 0.000 1.203 89 L HN 0.375 nan 8.230 nan 0.000 0.423 90 K N 3.592 123.895 120.400 -0.162 0.000 2.276 90 K HA 0.515 4.835 4.320 0.000 0.000 0.283 90 K C -0.621 175.930 176.600 -0.081 0.000 1.044 90 K CA -0.495 55.731 56.287 -0.101 0.000 0.944 90 K CB 1.237 33.699 32.500 -0.062 0.000 1.012 90 K HN 0.495 nan 8.250 nan 0.000 0.472 91 V N 0.695 120.576 119.914 -0.055 0.000 2.960 91 V HA 0.292 4.412 4.120 0.000 0.000 0.315 91 V C 0.399 176.497 176.094 0.008 0.000 1.087 91 V CA -0.739 61.525 62.300 -0.060 0.000 0.982 91 V CB 1.728 33.453 31.823 -0.163 0.000 1.039 91 V HN 0.914 nan 8.190 nan 0.000 0.437 92 D N 0.146 120.548 120.400 0.004 0.000 2.378 92 D HA 0.026 4.666 4.640 0.000 0.000 0.227 92 D C 0.572 176.916 176.300 0.073 0.000 1.012 92 D CA 0.583 54.603 54.000 0.032 0.000 0.905 92 D CB -0.128 40.682 40.800 0.018 0.000 0.895 92 D HN 0.629 nan 8.370 nan 0.000 0.532 93 T N -0.433 114.200 114.554 0.131 0.000 2.893 93 T HA 0.465 4.815 4.350 0.000 0.000 0.291 93 T C -0.671 174.255 174.700 0.377 0.000 1.028 93 T CA -0.696 61.544 62.100 0.234 0.000 0.995 93 T CB 1.966 71.013 68.868 0.299 0.000 1.051 93 T HN -0.159 nan 8.240 nan 0.000 0.470 94 S N 2.859 118.697 115.700 0.230 0.000 2.480 94 S HA 0.309 4.779 4.470 0.000 0.000 0.286 94 S C 0.272 174.783 174.600 -0.147 0.000 1.180 94 S CA -0.752 57.508 58.200 0.099 0.000 1.075 94 S CB 0.500 63.710 63.200 0.016 0.000 0.996 94 S HN 0.645 nan 8.310 nan 0.000 0.487 95 N N 4.490 122.757 118.700 -0.722 0.000 2.429 95 N HA 0.052 4.792 4.740 0.000 0.000 0.271 95 N C -1.297 173.859 175.510 -0.590 0.000 1.272 95 N CA -1.650 50.563 53.050 -1.395 0.000 0.921 95 N CB 0.784 38.105 38.487 -1.943 0.000 1.128 95 N HN 0.296 nan 8.380 nan 0.000 0.481 96 P HA -0.054 nan 4.420 nan 0.000 0.233 96 P C -0.000 177.194 177.300 -0.177 0.000 1.167 96 P CA 1.013 63.994 63.100 -0.198 0.000 0.770 96 P CB 0.338 31.971 31.700 -0.112 0.000 0.837 97 K N -0.559 119.697 120.400 -0.241 0.000 2.372 97 K HA 0.136 4.457 4.320 0.000 0.000 0.200 97 K C 0.250 176.762 176.600 -0.146 0.000 1.022 97 K CA -0.016 56.178 56.287 -0.156 0.000 1.125 97 K CB -0.021 32.403 32.500 -0.127 0.000 0.855 97 K HN 0.020 nan 8.250 nan 0.000 0.524 98 T N 4.709 119.147 114.554 -0.193 0.000 2.822 98 T HA 0.022 4.373 4.350 0.000 0.000 0.288 98 T C -1.808 172.887 174.700 -0.009 0.000 0.991 98 T CA -0.622 61.410 62.100 -0.115 0.000 1.176 98 T CB 0.349 69.152 68.868 -0.108 0.000 0.951 98 T HN 0.189 nan 8.240 nan 0.000 0.526 99 P HA 0.333 nan 4.420 nan 0.000 0.281 99 P C -0.404 176.983 177.300 0.146 0.000 1.281 99 P CA -0.963 62.175 63.100 0.065 0.000 0.811 99 P CB 1.022 32.744 31.700 0.036 0.000 1.154 100 K N 0.613 121.058 120.400 0.074 0.000 2.382 100 K HA 0.147 4.467 4.320 0.000 0.000 0.275 100 K C -0.668 175.996 176.600 0.107 0.000 1.009 100 K CA 0.112 56.424 56.287 0.040 0.000 0.970 100 K CB -0.079 32.413 32.500 -0.013 0.000 0.934 100 K HN 0.573 nan 8.250 nan 0.000 0.479 101 Y N -0.195 120.084 120.300 -0.035 0.000 2.705 101 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 101 Y C -1.649 174.221 175.900 -0.049 0.000 1.221 101 Y CA -1.266 56.822 58.100 -0.019 0.000 1.059 101 Y CB 1.295 39.853 38.460 0.162 0.000 1.298 101 Y HN 0.467 nan 8.280 nan 0.000 0.459 102 K N 0.826 121.313 120.400 0.145 0.000 2.556 102 K HA 0.508 4.828 4.320 0.000 0.000 0.274 102 K C -2.129 174.728 176.600 0.428 0.000 0.966 102 K CA -0.766 55.538 56.287 0.028 0.000 0.865 102 K CB 2.846 35.346 32.500 0.000 0.000 1.444 102 K HN 0.668 nan 8.250 nan 0.000 0.433 103 F N 1.501 121.556 119.950 0.174 0.000 2.444 103 F HA 0.515 5.042 4.527 0.000 0.000 0.342 103 F C -0.218 175.622 175.800 0.067 0.000 1.121 103 F CA -1.213 56.870 58.000 0.139 0.000 0.997 103 F CB 1.831 40.870 39.000 0.065 0.000 1.130 103 F HN -0.027 nan 8.300 nan 0.000 0.454 104 V N 3.639 123.699 119.914 0.243 0.000 2.876 104 V HA 0.450 4.570 4.120 0.000 0.000 0.312 104 V C -0.586 175.579 176.094 0.119 0.000 1.085 104 V CA -1.018 61.364 62.300 0.137 0.000 0.945 104 V CB 2.480 34.356 31.823 0.089 0.000 1.017 104 V HN 0.670 nan 8.190 nan 0.000 0.428 105 R N 3.322 123.890 120.500 0.112 0.000 2.215 105 R HA 0.551 4.891 4.340 0.000 0.000 0.337 105 R C -0.461 175.975 176.300 0.226 0.000 1.010 105 R CA -0.580 55.623 56.100 0.170 0.000 0.871 105 R CB 0.628 30.972 30.300 0.073 0.000 1.134 105 R HN 0.723 nan 8.270 nan 0.000 0.477 106 I N 0.410 121.136 120.570 0.260 0.000 2.823 106 I HA 0.207 4.377 4.170 0.000 0.000 0.290 106 I C -0.163 176.061 176.117 0.179 0.000 1.091 106 I CA -0.268 61.112 61.300 0.135 0.000 1.365 106 I CB 0.686 38.700 38.000 0.023 0.000 1.427 106 I HN 0.393 nan 8.210 nan 0.000 0.583 107 Q N 2.994 122.868 119.800 0.124 0.000 2.205 107 Q HA 0.518 4.858 4.340 0.000 0.000 0.249 107 Q C -2.374 173.686 176.000 0.101 0.000 0.948 107 Q CA -2.107 53.780 55.803 0.139 0.000 0.895 107 Q CB 0.496 29.304 28.738 0.117 0.000 1.249 107 Q HN 0.471 nan 8.270 nan 0.000 0.458 108 P HA 0.034 nan 4.420 nan 0.000 0.265 108 P C 0.628 177.943 177.300 0.025 0.000 1.187 108 P CA 1.178 64.306 63.100 0.047 0.000 0.766 108 P CB 0.373 32.083 31.700 0.016 0.000 0.820 109 G N 0.961 109.755 108.800 -0.011 0.000 2.268 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.240 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.240 109 G C 0.221 175.115 174.900 -0.010 0.000 1.010 109 G CA -0.264 44.822 45.100 -0.024 0.000 0.618 109 G HN 0.574 nan 8.290 nan 0.000 0.516 110 Q N 1.127 120.940 119.800 0.021 0.000 2.368 110 Q HA 0.537 4.877 4.340 0.000 0.000 0.237 110 Q C 0.672 176.691 176.000 0.033 0.000 0.987 110 Q CA 0.619 56.446 55.803 0.040 0.000 0.896 110 Q CB 0.923 29.697 28.738 0.060 0.000 1.241 110 Q HN 0.557 nan 8.270 nan 0.000 0.485 111 T N -1.464 113.107 114.554 0.030 0.000 2.942 111 T HA 0.804 5.155 4.350 0.000 0.000 0.289 111 T C -0.636 174.118 174.700 0.090 0.000 1.044 111 T CA -0.756 61.304 62.100 -0.068 0.000 1.023 111 T CB 0.915 69.701 68.868 -0.137 0.000 1.123 111 T HN 0.538 nan 8.240 nan 0.000 0.512 112 F N -2.176 117.688 119.950 -0.144 0.000 2.773 112 F HA 0.748 5.275 4.527 0.000 0.000 0.314 112 F C -1.021 174.620 175.800 -0.266 0.000 1.160 112 F CA -1.300 56.601 58.000 -0.165 0.000 0.920 112 F CB 0.872 39.779 39.000 -0.155 0.000 1.323 112 F HN 0.575 nan 8.300 nan 0.000 0.457 113 S N 0.977 116.551 115.700 -0.211 0.000 2.541 113 S HA 0.732 5.202 4.470 0.000 0.000 0.283 113 S C -0.787 173.596 174.600 -0.362 0.000 1.196 113 S CA -0.687 57.235 58.200 -0.464 0.000 1.062 113 S CB 1.684 64.432 63.200 -0.754 0.000 1.009 113 S HN 0.549 nan 8.310 nan 0.000 0.502 114 V N 3.551 123.242 119.914 -0.372 0.000 2.495 114 V HA 0.415 4.535 4.120 0.000 0.000 0.298 114 V C -0.701 175.291 176.094 -0.170 0.000 1.031 114 V CA -0.738 61.431 62.300 -0.219 0.000 0.871 114 V CB 1.571 32.996 31.823 -0.664 0.000 0.988 114 V HN 0.690 nan 8.190 nan 0.000 0.432 115 L N 5.580 126.917 121.223 0.189 0.000 2.297 115 L HA 0.739 5.079 4.340 0.000 0.000 0.277 115 L C 0.566 177.503 176.870 0.112 0.000 1.040 115 L CA -0.222 54.717 54.840 0.165 0.000 0.867 115 L CB 0.617 42.822 42.059 0.244 0.000 1.244 115 L HN 0.738 nan 8.230 nan 0.000 0.433 116 A N 4.482 127.334 122.820 0.053 0.000 2.492 116 A HA 0.486 4.806 4.320 0.000 0.000 0.254 116 A C -0.138 177.476 177.584 0.051 0.000 1.091 116 A CA -0.080 52.015 52.037 0.096 0.000 0.768 116 A CB -0.311 18.780 19.000 0.152 0.000 1.028 116 A HN 0.802 nan 8.150 nan 0.000 0.498 117 C N 1.116 120.345 119.300 -0.118 0.000 2.889 117 C HA 0.797 5.257 4.460 0.000 0.000 0.307 117 C C -1.139 173.532 174.990 -0.531 0.000 1.251 117 C CA -0.589 58.346 59.018 -0.140 0.000 1.593 117 C CB 1.096 28.813 27.740 -0.038 0.000 2.104 117 C HN 0.797 nan 8.230 nan 0.000 0.476 118 Y N 0.553 120.912 120.300 0.099 0.000 2.396 118 Y HA 0.321 4.872 4.550 0.000 0.000 0.332 118 Y C 0.425 176.362 175.900 0.062 0.000 1.034 118 Y CA -0.655 57.496 58.100 0.086 0.000 1.057 118 Y CB 0.932 39.443 38.460 0.084 0.000 1.220 118 Y HN 0.912 nan 8.280 nan 0.000 0.440 119 N N 1.557 120.349 118.700 0.153 0.000 2.735 119 N HA -0.215 4.525 4.740 0.000 0.000 0.248 119 N C 0.977 176.528 175.510 0.068 0.000 1.083 119 N CA 0.969 54.078 53.050 0.099 0.000 0.703 119 N CB -0.820 37.733 38.487 0.110 0.000 1.005 119 N HN 1.249 nan 8.380 nan 0.000 0.550 120 G N -1.051 107.777 108.800 0.047 0.000 2.168 120 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 120 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 120 G C 0.014 174.949 174.900 0.059 0.000 0.977 120 G CA 0.531 45.653 45.100 0.037 0.000 0.659 120 G HN 0.835 nan 8.290 nan 0.000 0.533 121 S N 1.087 116.838 115.700 0.085 0.000 2.498 121 S HA 0.664 5.134 4.470 0.000 0.000 0.324 121 S C -2.332 172.339 174.600 0.118 0.000 1.071 121 S CA -1.339 56.920 58.200 0.098 0.000 1.113 121 S CB 1.613 64.876 63.200 0.105 0.000 0.976 121 S HN 0.084 nan 8.310 nan 0.000 0.462 122 P HA 0.111 nan 4.420 nan 0.000 0.265 122 P C 0.173 177.557 177.300 0.139 0.000 1.193 122 P CA 0.004 63.168 63.100 0.106 0.000 0.765 122 P CB 0.907 32.658 31.700 0.085 0.000 0.823 123 S N 1.663 117.471 115.700 0.180 0.000 2.593 123 S HA 0.466 4.937 4.470 0.000 0.000 0.235 123 S C 0.657 175.351 174.600 0.156 0.000 1.059 123 S CA 0.298 58.611 58.200 0.189 0.000 0.953 123 S CB 0.083 63.455 63.200 0.286 0.000 0.897 123 S HN 0.579 nan 8.310 nan 0.000 0.507 124 G N 0.168 109.063 108.800 0.157 0.000 2.601 124 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 124 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 124 G C -2.188 172.788 174.900 0.127 0.000 1.456 124 G CA -0.193 44.994 45.100 0.145 0.000 0.804 124 G HN 0.752 nan 8.290 nan 0.000 0.499 125 V N 0.854 120.840 119.914 0.119 0.000 2.760 125 V HA 0.920 5.040 4.120 0.000 0.000 0.309 125 V C -1.537 174.592 176.094 0.058 0.000 1.077 125 V CA -0.800 61.515 62.300 0.026 0.000 0.910 125 V CB 1.479 33.351 31.823 0.082 0.000 1.008 125 V HN 1.393 nan 8.190 nan 0.000 0.424 126 Y N 2.663 122.917 120.300 -0.076 0.000 2.638 126 Y HA 0.812 5.362 4.550 0.000 0.000 0.335 126 Y C -0.846 174.928 175.900 -0.211 0.000 1.155 126 Y CA -1.260 56.752 58.100 -0.146 0.000 1.046 126 Y CB 1.440 39.795 38.460 -0.176 0.000 1.303 126 Y HN 0.592 nan 8.280 nan 0.000 0.460 127 Q N 1.462 121.220 119.800 -0.071 0.000 2.222 127 Q HA 0.766 5.107 4.340 0.000 0.000 0.252 127 Q C -0.802 175.040 176.000 -0.264 0.000 0.926 127 Q CA -0.253 55.400 55.803 -0.250 0.000 0.899 127 Q CB 1.574 30.141 28.738 -0.285 0.000 1.250 127 Q HN 1.046 nan 8.270 nan 0.000 0.441 128 C N 0.226 119.235 119.300 -0.484 0.000 3.332 128 C HA 1.027 5.487 4.460 0.000 0.000 0.329 128 C C -0.999 173.593 174.990 -0.663 0.000 1.434 128 C CA -0.680 58.031 59.018 -0.512 0.000 1.314 128 C CB 0.877 28.358 27.740 -0.433 0.000 1.664 128 C HN 0.968 nan 8.230 nan 0.000 0.457 129 A N 1.218 123.749 122.820 -0.482 0.000 2.350 129 A HA 0.784 5.104 4.320 0.000 0.000 0.324 129 A C -0.441 176.985 177.584 -0.262 0.000 1.118 129 A CA -0.406 51.419 52.037 -0.353 0.000 0.783 129 A CB 1.113 19.968 19.000 -0.241 0.000 1.236 129 A HN 1.443 nan 8.150 nan 0.000 0.457 130 M N 3.300 122.833 119.600 -0.112 0.000 2.220 130 M HA 0.251 4.731 4.480 0.000 0.000 0.343 130 M C 0.294 176.563 176.300 -0.051 0.000 1.470 130 M CA -0.269 55.020 55.300 -0.019 0.000 1.161 130 M CB -0.257 32.358 32.600 0.024 0.000 1.737 130 M HN 0.611 nan 8.290 nan 0.000 0.464 131 R N 5.634 126.105 120.500 -0.048 0.000 2.738 131 R HA 0.200 4.540 4.340 0.000 0.000 0.268 131 R C -1.777 174.459 176.300 -0.107 0.000 1.062 131 R CA -1.777 54.283 56.100 -0.068 0.000 1.158 131 R CB -0.815 29.459 30.300 -0.044 0.000 1.046 131 R HN 0.452 nan 8.270 nan 0.000 0.493 132 P HA -0.133 nan 4.420 nan 0.000 0.218 132 P C 0.551 177.638 177.300 -0.355 0.000 1.148 132 P CA 1.332 64.321 63.100 -0.185 0.000 0.822 132 P CB 0.123 31.761 31.700 -0.102 0.000 0.784 133 N N -1.552 117.030 118.700 -0.197 0.000 2.370 133 N HA -0.115 4.625 4.740 0.000 0.000 0.198 133 N C -0.007 175.533 175.510 0.051 0.000 1.156 133 N CA 0.028 53.013 53.050 -0.108 0.000 0.839 133 N CB -1.342 37.180 38.487 0.059 0.000 0.989 133 N HN 0.254 nan 8.380 nan 0.000 0.468 134 H N -1.962 117.229 119.070 0.201 0.000 2.992 134 H HA -0.150 4.406 4.556 0.000 0.000 0.266 134 H C -0.252 175.295 175.328 0.365 0.000 1.200 134 H CA 1.286 57.508 56.048 0.289 0.000 1.135 134 H CB -2.620 27.359 29.762 0.362 0.000 1.282 134 H HN 0.652 nan 8.280 nan 0.000 0.351 135 T N -1.214 113.523 114.554 0.305 0.000 2.927 135 T HA 0.781 5.131 4.350 0.000 0.000 0.286 135 T C 0.741 175.518 174.700 0.128 0.000 1.040 135 T CA -0.597 61.640 62.100 0.229 0.000 1.010 135 T CB 3.035 71.979 68.868 0.126 0.000 1.177 135 T HN 0.385 nan 8.240 nan 0.000 0.546 136 I N -2.158 118.490 120.570 0.129 0.000 2.785 136 I HA 0.609 4.779 4.170 0.000 0.000 0.302 136 I C -0.874 175.317 176.117 0.124 0.000 1.069 136 I CA -1.435 59.895 61.300 0.050 0.000 1.045 136 I CB 2.397 40.372 38.000 -0.042 0.000 1.236 136 I HN 0.518 nan 8.210 nan 0.000 0.429 137 K N 4.134 124.557 120.400 0.040 0.000 2.229 137 K HA 0.422 4.742 4.320 0.000 0.000 0.247 137 K C 0.255 176.901 176.600 0.076 0.000 1.117 137 K CA -0.292 56.032 56.287 0.061 0.000 1.036 137 K CB 1.095 33.569 32.500 -0.044 0.000 1.654 137 K HN 0.886 nan 8.250 nan 0.000 0.405 138 G N 0.174 109.172 108.800 0.330 0.000 2.543 138 G HA2 0.209 4.169 3.960 0.000 0.000 0.267 138 G HA3 0.209 4.169 3.960 0.000 0.000 0.267 138 G C -0.830 173.882 174.900 -0.313 0.000 1.406 138 G CA -0.450 44.596 45.100 -0.089 0.000 1.048 138 G HN 0.298 nan 8.290 nan 0.000 0.548 139 S N -0.628 114.582 115.700 -0.817 0.000 2.746 139 S HA 0.659 5.130 4.470 0.000 0.000 0.273 139 S C -1.584 172.624 174.600 -0.653 0.000 1.172 139 S CA -0.656 57.216 58.200 -0.547 0.000 1.116 139 S CB -0.274 62.570 63.200 -0.593 0.000 1.057 139 S HN 0.325 nan 8.310 nan 0.000 0.483 140 F N 3.857 123.716 119.950 -0.150 0.000 2.578 140 F HA 0.612 5.139 4.527 0.000 0.000 0.311 140 F C -0.130 175.769 175.800 0.165 0.000 1.094 140 F CA -0.869 57.106 58.000 -0.043 0.000 0.923 140 F CB 1.668 40.448 39.000 -0.366 0.000 1.230 140 F HN 0.271 nan 8.300 nan 0.000 0.450 141 L N 1.089 122.626 121.223 0.523 0.000 2.260 141 L HA 0.531 4.871 4.340 0.000 0.000 0.265 141 L C -0.352 176.775 176.870 0.429 0.000 1.015 141 L CA -1.464 53.604 54.840 0.380 0.000 0.826 141 L CB 1.002 43.189 42.059 0.212 0.000 1.373 141 L HN 0.484 nan 8.230 nan 0.000 0.450 142 N N 0.937 119.809 118.700 0.286 0.000 2.407 142 N HA 0.133 4.873 4.740 0.000 0.000 0.250 142 N C 0.878 176.595 175.510 0.345 0.000 1.236 142 N CA 1.261 54.460 53.050 0.249 0.000 0.879 142 N CB 0.720 39.302 38.487 0.158 0.000 1.088 142 N HN 0.896 nan 8.380 nan 0.000 0.450 143 G N -0.090 108.874 108.800 0.274 0.000 2.195 143 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 143 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 143 G C 0.845 175.823 174.900 0.130 0.000 0.984 143 G CA 0.629 45.892 45.100 0.272 0.000 0.633 143 G HN 0.683 nan 8.290 nan 0.000 0.525 144 S N -1.049 114.710 115.700 0.097 0.000 2.558 144 S HA 0.284 4.754 4.470 0.000 0.000 0.217 144 S C 1.278 175.867 174.600 -0.019 0.000 0.975 144 S CA 0.574 58.680 58.200 -0.156 0.000 0.912 144 S CB -0.155 63.117 63.200 0.118 0.000 0.776 144 S HN 0.792 nan 8.310 nan 0.000 0.526 145 C N 2.308 121.614 119.300 0.010 0.000 2.657 145 C HA 0.552 5.012 4.460 0.000 0.000 0.420 145 C C 1.935 176.813 174.990 -0.188 0.000 1.323 145 C CA 0.765 59.711 59.018 -0.119 0.000 1.894 145 C CB -0.463 27.232 27.740 -0.076 0.000 2.681 145 C HN 0.916 nan 8.230 nan 0.000 0.613 146 G N 2.741 111.373 108.800 -0.280 0.000 2.213 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 146 G C 0.292 175.117 174.900 -0.126 0.000 0.991 146 G CA 0.229 45.185 45.100 -0.240 0.000 0.629 146 G HN 0.766 nan 8.290 nan 0.000 0.517 147 S N 0.240 115.912 115.700 -0.046 0.000 2.560 147 S HA 0.488 4.958 4.470 0.000 0.000 0.284 147 S C 0.656 175.342 174.600 0.144 0.000 1.327 147 S CA 0.291 58.537 58.200 0.077 0.000 1.055 147 S CB 1.622 64.954 63.200 0.220 0.000 0.868 147 S HN 1.609 nan 8.310 nan 0.000 0.506 148 V N 0.561 120.598 119.914 0.206 0.000 2.919 148 V HA 1.022 5.142 4.120 0.000 0.000 0.316 148 V C 0.304 176.708 176.094 0.517 0.000 1.077 148 V CA -0.841 61.637 62.300 0.298 0.000 0.977 148 V CB 1.530 33.479 31.823 0.210 0.000 1.039 148 V HN 0.824 nan 8.190 nan 0.000 0.441 149 G N 2.005 111.127 108.800 0.538 0.000 2.420 149 G HA2 0.854 4.814 3.960 0.000 0.000 0.331 149 G HA3 0.854 4.814 3.960 0.000 0.000 0.331 149 G C -1.217 173.930 174.900 0.411 0.000 1.168 149 G CA -0.605 44.785 45.100 0.483 0.000 0.936 149 G HN 1.574 nan 8.290 nan 0.000 0.479 150 F N -0.815 119.229 119.950 0.156 0.000 2.817 150 F HA 0.643 5.170 4.527 0.000 0.000 0.317 150 F C -1.193 174.617 175.800 0.016 0.000 1.168 150 F CA -1.544 56.446 58.000 -0.016 0.000 0.911 150 F CB 1.388 40.276 39.000 -0.188 0.000 1.337 150 F HN 0.366 nan 8.300 nan 0.000 0.464 151 N N 0.811 119.438 118.700 -0.122 0.000 2.284 151 N HA 0.607 5.347 4.740 0.000 0.000 0.289 151 N C -1.943 173.211 175.510 -0.594 0.000 1.179 151 N CA -0.415 52.386 53.050 -0.414 0.000 0.774 151 N CB 2.828 41.174 38.487 -0.234 0.000 1.548 151 N HN 0.458 nan 8.380 nan 0.000 0.473 152 I N 1.208 120.984 120.570 -1.324 0.000 2.466 152 I HA 0.271 4.441 4.170 0.000 0.000 0.289 152 I C -0.529 175.202 176.117 -0.643 0.000 1.026 152 I CA -0.568 60.266 61.300 -0.777 0.000 1.078 152 I CB 1.366 39.028 38.000 -0.563 0.000 1.249 152 I HN 0.416 nan 8.210 nan 0.000 0.429 153 D N 5.523 125.712 120.400 -0.352 0.000 2.481 153 D HA 0.505 5.145 4.640 0.000 0.000 0.246 153 D C 0.133 176.307 176.300 -0.210 0.000 1.109 153 D CA 0.203 54.002 54.000 -0.336 0.000 0.845 153 D CB 0.839 41.487 40.800 -0.254 0.000 1.160 153 D HN 0.441 nan 8.370 nan 0.000 0.534 154 Y N 1.771 122.080 120.300 0.016 0.000 2.819 154 Y HA -0.395 4.155 4.550 0.000 0.000 0.471 154 Y C 0.839 176.737 175.900 -0.003 0.000 1.144 154 Y CA 1.230 59.342 58.100 0.020 0.000 2.720 154 Y CB -0.762 37.706 38.460 0.014 0.000 1.169 154 Y HN 0.486 nan 8.280 nan 0.000 0.619 155 D N -0.431 120.069 120.400 0.167 0.000 2.650 155 D HA 0.205 4.845 4.640 0.000 0.000 0.265 155 D C -1.027 175.283 176.300 0.017 0.000 1.339 155 D CA 0.285 54.324 54.000 0.065 0.000 0.816 155 D CB 0.463 41.301 40.800 0.064 0.000 1.091 155 D HN 0.197 nan 8.370 nan 0.000 0.483 156 C N 1.644 120.944 119.300 -0.000 0.000 2.273 156 C HA 0.442 4.902 4.460 0.000 0.000 0.328 156 C C 0.250 175.173 174.990 -0.112 0.000 1.275 156 C CA -0.268 58.729 59.018 -0.035 0.000 1.704 156 C CB 0.179 27.907 27.740 -0.020 0.000 2.326 156 C HN -0.035 nan 8.230 nan 0.000 0.517 157 V N 6.901 126.734 119.914 -0.136 0.000 2.408 157 V HA 0.272 4.392 4.120 0.000 0.000 0.267 157 V C 0.562 176.475 176.094 -0.301 0.000 1.047 157 V CA 0.309 62.417 62.300 -0.319 0.000 0.937 157 V CB 1.405 32.864 31.823 -0.606 0.000 0.999 157 V HN 0.964 nan 8.190 nan 0.000 0.472 158 S N 5.950 121.503 115.700 -0.246 0.000 2.415 158 S HA 0.525 4.995 4.470 0.000 0.000 0.313 158 S C -0.347 174.218 174.600 -0.058 0.000 1.067 158 S CA -0.357 57.792 58.200 -0.086 0.000 1.099 158 S CB -0.165 62.993 63.200 -0.068 0.000 0.991 158 S HN 0.442 nan 8.310 nan 0.000 0.491 159 F N 1.923 122.000 119.950 0.212 0.000 2.443 159 F HA 0.216 4.743 4.527 0.000 0.000 0.353 159 F C 1.564 177.385 175.800 0.036 0.000 1.101 159 F CA -0.695 57.387 58.000 0.137 0.000 1.226 159 F CB 0.504 39.555 39.000 0.086 0.000 1.140 159 F HN 0.695 nan 8.300 nan 0.000 0.557 160 C N 1.324 120.704 119.300 0.135 0.000 4.027 160 C HA 0.437 4.898 4.460 0.000 0.000 0.351 160 C C -0.575 174.438 174.990 0.038 0.000 1.634 160 C CA -0.729 58.301 59.018 0.020 0.000 1.897 160 C CB -1.188 26.486 27.740 -0.110 0.000 2.949 160 C HN 0.730 nan 8.230 nan 0.000 0.684 161 Y N 1.026 121.234 120.300 -0.153 0.000 2.552 161 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 161 Y C -1.201 174.689 175.900 -0.016 0.000 1.094 161 Y CA -1.068 56.979 58.100 -0.088 0.000 1.028 161 Y CB 1.624 39.893 38.460 -0.319 0.000 1.321 161 Y HN 0.273 nan 8.280 nan 0.000 0.456 162 M N 5.439 124.670 119.600 -0.615 0.000 2.327 162 M HA 0.346 4.826 4.480 0.000 0.000 0.298 162 M C -1.968 173.857 176.300 -0.792 0.000 1.065 162 M CA -0.746 54.258 55.300 -0.495 0.000 0.916 162 M CB 1.122 33.511 32.600 -0.351 0.000 1.630 162 M HN 0.927 nan 8.290 nan 0.000 0.442 163 H N 3.027 121.739 119.070 -0.597 0.000 2.683 163 H HA 0.318 4.874 4.556 0.000 0.000 0.339 163 H C -0.299 174.823 175.328 -0.342 0.000 1.081 163 H CA 0.958 56.721 56.048 -0.476 0.000 1.432 163 H CB 0.611 30.058 29.762 -0.525 0.000 1.462 163 H HN 0.728 nan 8.280 nan 0.000 0.557 164 H N 3.880 122.451 119.070 -0.831 0.000 2.824 164 H HA 0.169 4.725 4.556 0.000 0.000 0.238 164 H C 0.046 175.162 175.328 -0.354 0.000 0.931 164 H CA 0.633 56.455 56.048 -0.377 0.000 1.090 164 H CB 0.879 30.595 29.762 -0.078 0.000 1.433 164 H HN 0.618 nan 8.280 nan 0.000 0.437 165 M N -0.442 118.986 119.600 -0.286 0.000 2.833 165 M HA 0.430 4.911 4.480 0.000 0.000 0.270 165 M C -1.723 174.691 176.300 0.191 0.000 1.209 165 M CA -0.856 54.425 55.300 -0.032 0.000 0.826 165 M CB 3.395 36.026 32.600 0.052 0.000 1.657 165 M HN -0.145 nan 8.290 nan 0.000 0.492 166 E N 1.015 121.316 120.200 0.169 0.000 2.199 166 E HA 0.745 5.096 4.350 0.000 0.000 0.269 166 E C -1.885 174.712 176.600 -0.006 0.000 0.899 166 E CA -0.747 55.738 56.400 0.143 0.000 0.772 166 E CB 2.154 31.980 29.700 0.210 0.000 1.155 166 E HN 0.703 nan 8.360 nan 0.000 0.408 167 L N 4.660 125.827 121.223 -0.093 0.000 2.400 167 L HA 0.379 4.719 4.340 0.000 0.000 0.264 167 L C -1.664 175.170 176.870 -0.059 0.000 1.061 167 L CA -2.059 52.724 54.840 -0.094 0.000 0.799 167 L CB 0.854 42.819 42.059 -0.157 0.000 1.240 167 L HN 0.552 nan 8.230 nan 0.000 0.461 168 P HA -0.163 nan 4.420 nan 0.000 0.216 168 P C 1.111 178.398 177.300 -0.022 0.000 1.150 168 P CA 1.289 64.380 63.100 -0.014 0.000 0.843 168 P CB -0.055 31.646 31.700 0.001 0.000 0.787 169 T N -5.153 109.382 114.554 -0.033 0.000 3.215 169 T HA 0.283 4.633 4.350 0.000 0.000 0.254 169 T C 1.477 176.142 174.700 -0.059 0.000 1.149 169 T CA 0.438 62.518 62.100 -0.034 0.000 1.042 169 T CB -1.017 67.836 68.868 -0.026 0.000 0.966 169 T HN 0.275 nan 8.240 nan 0.000 0.534 170 G N 0.706 109.455 108.800 -0.085 0.000 2.157 170 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 170 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 170 G C 0.152 174.873 174.900 -0.299 0.000 0.979 170 G CA 0.104 45.132 45.100 -0.120 0.000 0.650 170 G HN 1.304 nan 8.290 nan 0.000 0.529 171 V N -2.790 116.938 119.914 -0.310 0.000 3.234 171 V HA 0.933 5.053 4.120 0.000 0.000 0.317 171 V C 0.260 176.019 176.094 -0.558 0.000 1.081 171 V CA -1.261 60.810 62.300 -0.382 0.000 1.037 171 V CB 1.348 33.093 31.823 -0.129 0.000 1.148 171 V HN 0.336 nan 8.190 nan 0.000 0.453 172 H N 0.049 119.211 119.070 0.153 0.000 2.679 172 H HA 0.904 5.460 4.556 0.000 0.000 0.367 172 H C -0.075 175.410 175.328 0.263 0.000 1.162 172 H CA 0.174 56.386 56.048 0.273 0.000 1.181 172 H CB 1.897 31.909 29.762 0.417 0.000 1.693 172 H HN 1.170 nan 8.280 nan 0.000 0.538 173 A N 1.198 124.270 122.820 0.419 0.000 2.498 173 A HA 0.870 5.190 4.320 0.000 0.000 0.298 173 A C -0.286 177.611 177.584 0.522 0.000 1.075 173 A CA -0.012 52.270 52.037 0.409 0.000 0.714 173 A CB 1.684 20.681 19.000 -0.005 0.000 1.299 173 A HN 0.905 nan 8.150 nan 0.000 0.407 174 G N -0.788 108.315 108.800 0.503 0.000 2.570 174 G HA2 0.744 4.704 3.960 0.000 0.000 0.310 174 G HA3 0.744 4.704 3.960 0.000 0.000 0.310 174 G C -0.501 174.127 174.900 -0.454 0.000 1.266 174 G CA 0.431 45.439 45.100 -0.153 0.000 0.825 174 G HN 1.689 nan 8.290 nan 0.000 0.483 175 T N -1.726 112.412 114.554 -0.693 0.000 2.907 175 T HA 0.661 5.012 4.350 0.000 0.000 0.290 175 T C -0.551 173.910 174.700 -0.397 0.000 1.066 175 T CA -0.019 61.675 62.100 -0.676 0.000 1.012 175 T CB 1.946 70.273 68.868 -0.902 0.000 1.184 175 T HN 0.812 nan 8.240 nan 0.000 0.522 176 D N 0.372 120.446 120.400 -0.542 0.000 2.433 176 D HA 0.161 4.801 4.640 0.000 0.000 0.255 176 D C 1.015 177.079 176.300 -0.394 0.000 1.226 176 D CA -1.031 52.764 54.000 -0.342 0.000 1.015 176 D CB 0.186 40.760 40.800 -0.377 0.000 1.091 176 D HN 0.291 nan 8.370 nan 0.000 0.527 177 L N -0.292 120.638 121.223 -0.488 0.000 2.645 177 L HA 0.069 4.409 4.340 0.000 0.000 0.235 177 L C 1.023 177.503 176.870 -0.650 0.000 1.150 177 L CA 0.934 55.271 54.840 -0.838 0.000 0.911 177 L CB -1.166 39.850 42.059 -1.738 0.000 1.077 177 L HN 0.521 nan 8.230 nan 0.000 0.438 178 E N -0.692 119.305 120.200 -0.338 0.000 2.498 178 E HA 0.161 4.512 4.350 0.000 0.000 0.203 178 E C 1.243 177.742 176.600 -0.169 0.000 1.013 178 E CA 0.430 56.739 56.400 -0.153 0.000 0.927 178 E CB 0.612 30.263 29.700 -0.083 0.000 1.012 178 E HN 0.447 nan 8.360 nan 0.000 0.482 179 G N 3.072 111.718 108.800 -0.257 0.000 2.148 179 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 179 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 179 G C 0.234 174.948 174.900 -0.310 0.000 0.981 179 G CA 0.660 45.597 45.100 -0.271 0.000 0.670 179 G HN 0.216 nan 8.290 nan 0.000 0.528 180 K N 0.255 120.467 120.400 -0.314 0.000 2.211 180 K HA 0.597 4.917 4.320 0.000 0.000 0.275 180 K C 0.067 176.445 176.600 -0.369 0.000 1.024 180 K CA -0.968 55.166 56.287 -0.254 0.000 0.887 180 K CB 0.285 32.663 32.500 -0.203 0.000 1.084 180 K HN -0.058 nan 8.250 nan 0.000 0.463 181 F N 3.111 122.897 119.950 -0.274 0.000 2.545 181 F HA 0.036 4.563 4.527 0.000 0.000 0.348 181 F C 0.231 175.918 175.800 -0.188 0.000 1.163 181 F CA 0.476 58.356 58.000 -0.199 0.000 1.331 181 F CB 0.359 39.320 39.000 -0.064 0.000 1.138 181 F HN 0.450 nan 8.300 nan 0.000 0.602 182 Y N 1.415 121.877 120.300 0.270 0.000 2.313 182 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 182 Y C 0.782 176.849 175.900 0.277 0.000 1.071 182 Y CA 0.248 58.486 58.100 0.231 0.000 1.169 182 Y CB 0.882 39.543 38.460 0.335 0.000 1.192 182 Y HN 0.863 nan 8.280 nan 0.000 0.487 183 G N 3.929 112.714 108.800 -0.026 0.000 2.796 183 G HA2 -0.188 3.772 3.960 0.000 0.000 0.571 183 G HA3 -0.188 3.772 3.960 0.000 0.000 0.571 183 G C -2.390 172.274 174.900 -0.393 0.000 1.370 183 G CA -0.765 44.153 45.100 -0.304 0.000 0.856 183 G HN 0.525 nan 8.290 nan 0.000 0.538 184 P HA 0.272 nan 4.420 nan 0.000 0.255 184 P C 0.050 176.981 177.300 -0.616 0.000 1.357 184 P CA 0.043 62.804 63.100 -0.565 0.000 0.839 184 P CB -0.257 31.163 31.700 -0.466 0.000 1.356 185 F N 1.078 120.899 119.950 -0.215 0.000 2.382 185 F HA 0.311 4.838 4.527 0.000 0.000 0.331 185 F C 1.240 176.510 175.800 -0.884 0.000 1.121 185 F CA -0.999 56.731 58.000 -0.451 0.000 1.183 185 F CB 0.499 39.263 39.000 -0.392 0.000 1.207 185 F HN -0.228 nan 8.300 nan 0.000 0.555 186 V N -1.536 118.058 119.914 -0.534 0.000 2.914 186 V HA 0.522 4.642 4.120 0.000 0.000 0.314 186 V C -0.946 174.931 176.094 -0.361 0.000 1.084 186 V CA -1.170 60.824 62.300 -0.509 0.000 0.963 186 V CB 1.977 33.694 31.823 -0.176 0.000 1.025 186 V HN 0.711 nan 8.190 nan 0.000 0.432 187 D N 2.550 122.901 120.400 -0.083 0.000 2.619 187 D HA 0.312 4.952 4.640 0.000 0.000 0.224 187 D C 0.186 176.626 176.300 0.233 0.000 1.133 187 D CA -0.214 53.899 54.000 0.188 0.000 1.017 187 D CB -0.202 40.842 40.800 0.407 0.000 1.077 187 D HN 0.891 nan 8.370 nan 0.000 0.503 188 R N -0.538 120.025 120.500 0.105 0.000 2.629 188 R HA 0.283 4.623 4.340 0.000 0.000 0.266 188 R C -0.800 175.515 176.300 0.024 0.000 1.051 188 R CA -0.862 55.287 56.100 0.081 0.000 0.895 188 R CB 0.716 31.061 30.300 0.075 0.000 1.246 188 R HN -0.095 nan 8.270 nan 0.000 0.459 189 Q N 2.297 122.102 119.800 0.007 0.000 3.223 189 Q HA 0.087 4.427 4.340 0.000 0.000 0.299 189 Q C -0.161 175.840 176.000 0.001 0.000 1.385 189 Q CA 0.139 55.940 55.803 -0.003 0.000 0.942 189 Q CB 0.304 29.035 28.738 -0.012 0.000 1.748 189 Q HN 0.689 nan 8.270 nan 0.000 0.523 190 T N -3.193 111.365 114.554 0.006 0.000 2.910 190 T HA 0.626 4.976 4.350 0.000 0.000 0.279 190 T C 0.256 174.964 174.700 0.014 0.000 0.989 190 T CA -0.998 61.107 62.100 0.007 0.000 0.968 190 T CB 1.429 70.301 68.868 0.006 0.000 1.135 190 T HN 0.279 nan 8.240 nan 0.000 0.562 191 A N 1.220 124.049 122.820 0.015 0.000 2.444 191 A HA 0.484 4.804 4.320 0.000 0.000 0.273 191 A C 0.128 177.735 177.584 0.037 0.000 1.136 191 A CA -0.323 51.728 52.037 0.022 0.000 0.799 191 A CB -0.565 18.446 19.000 0.018 0.000 1.081 191 A HN 0.742 nan 8.150 nan 0.000 0.509 192 Q N 0.263 120.096 119.800 0.056 0.000 2.416 192 Q HA 0.721 5.061 4.340 0.000 0.000 0.281 192 Q C -0.967 175.105 176.000 0.120 0.000 1.067 192 Q CA -0.710 55.158 55.803 0.109 0.000 0.809 192 Q CB 2.648 31.481 28.738 0.158 0.000 1.418 192 Q HN 1.001 nan 8.270 nan 0.000 0.411 193 A N 0.666 123.597 122.820 0.185 0.000 2.520 193 A HA 0.819 5.139 4.320 0.000 0.000 0.298 193 A C -1.143 176.614 177.584 0.287 0.000 1.051 193 A CA -0.468 51.666 52.037 0.162 0.000 0.690 193 A CB 1.426 20.483 19.000 0.096 0.000 1.281 193 A HN 0.747 nan 8.150 nan 0.000 0.402 194 A N 1.032 123.995 122.820 0.238 0.000 2.498 194 A HA 0.536 4.856 4.320 0.000 0.000 0.239 194 A C 0.968 178.682 177.584 0.216 0.000 1.068 194 A CA 0.592 52.823 52.037 0.323 0.000 0.766 194 A CB -0.163 18.937 19.000 0.166 0.000 1.003 194 A HN 2.025 nan 8.150 nan 0.000 0.497 195 G N 0.542 109.470 108.800 0.214 0.000 2.616 195 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 195 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 195 G C 0.210 175.161 174.900 0.085 0.000 1.213 195 G CA -0.136 45.033 45.100 0.115 0.000 0.926 195 G HN 0.786 nan 8.290 nan 0.000 0.523 196 T N 0.703 115.290 114.554 0.054 0.000 2.928 196 T HA 0.169 4.519 4.350 0.000 0.000 0.305 196 T C 0.126 174.841 174.700 0.026 0.000 1.035 196 T CA 0.455 62.577 62.100 0.035 0.000 1.145 196 T CB 0.896 69.780 68.868 0.026 0.000 0.963 196 T HN 0.521 nan 8.240 nan 0.000 0.545 197 D N 0.879 121.287 120.400 0.013 0.000 2.437 197 D HA 0.610 5.250 4.640 0.000 0.000 0.259 197 D C -0.250 176.038 176.300 -0.020 0.000 1.118 197 D CA -0.217 53.778 54.000 -0.009 0.000 1.017 197 D CB 1.199 41.989 40.800 -0.017 0.000 1.120 197 D HN 0.490 nan 8.370 nan 0.000 0.541 198 T N -0.264 114.263 114.554 -0.045 0.000 2.883 198 T HA 0.417 4.767 4.350 0.000 0.000 0.301 198 T C -0.700 173.923 174.700 -0.130 0.000 1.158 198 T CA -0.741 61.326 62.100 -0.056 0.000 1.007 198 T CB 1.513 70.366 68.868 -0.024 0.000 1.186 198 T HN 0.223 nan 8.240 nan 0.000 0.499 199 T N 1.880 116.292 114.554 -0.236 0.000 2.869 199 T HA 0.398 4.748 4.350 0.000 0.000 0.295 199 T C 0.515 174.999 174.700 -0.360 0.000 0.987 199 T CA -0.350 61.491 62.100 -0.431 0.000 1.109 199 T CB 0.032 68.329 68.868 -0.952 0.000 0.932 199 T HN 0.386 nan 8.240 nan 0.000 0.518 200 I N 3.867 124.274 120.570 -0.271 0.000 2.293 200 I HA 0.050 4.220 4.170 0.000 0.000 0.299 200 I C 1.780 177.817 176.117 -0.133 0.000 1.153 200 I CA -0.207 60.995 61.300 -0.163 0.000 1.302 200 I CB -0.051 37.873 38.000 -0.127 0.000 1.460 200 I HN 0.742 nan 8.210 nan 0.000 0.552 201 T N 4.546 119.067 114.554 -0.054 0.000 2.653 201 T HA -0.252 4.098 4.350 0.000 0.000 0.268 201 T C 1.850 176.581 174.700 0.052 0.000 1.035 201 T CA 1.624 63.804 62.100 0.133 0.000 1.154 201 T CB -0.139 68.918 68.868 0.315 0.000 0.862 201 T HN 0.518 nan 8.240 nan 0.000 0.441 202 L N 1.856 123.010 121.223 -0.115 0.000 2.042 202 L HA -0.103 4.237 4.340 0.000 0.000 0.210 202 L C 1.903 178.775 176.870 0.004 0.000 1.076 202 L CA 1.796 56.549 54.840 -0.145 0.000 0.749 202 L CB -0.828 41.002 42.059 -0.380 0.000 0.893 202 L HN 0.114 nan 8.230 nan 0.000 0.432 203 N N -0.774 117.930 118.700 0.007 0.000 2.188 203 N HA -0.120 4.620 4.740 0.000 0.000 0.184 203 N C 1.878 177.478 175.510 0.150 0.000 1.018 203 N CA 1.582 54.684 53.050 0.087 0.000 0.858 203 N CB -0.561 37.947 38.487 0.035 0.000 0.989 203 N HN 0.274 nan 8.380 nan 0.000 0.426 204 V N 1.401 121.380 119.914 0.107 0.000 2.343 204 V HA -0.155 3.965 4.120 0.000 0.000 0.247 204 V C 2.310 178.552 176.094 0.246 0.000 1.051 204 V CA 1.157 63.564 62.300 0.179 0.000 1.036 204 V CB -0.518 31.428 31.823 0.204 0.000 0.654 204 V HN 0.242 nan 8.190 nan 0.000 0.451 205 L N -0.002 121.323 121.223 0.169 0.000 2.017 205 L HA -0.157 4.183 4.340 0.000 0.000 0.208 205 L C 2.767 179.767 176.870 0.217 0.000 1.073 205 L CA 1.599 56.514 54.840 0.126 0.000 0.745 205 L CB -0.813 41.318 42.059 0.119 0.000 0.894 205 L HN 0.360 nan 8.230 nan 0.000 0.432 206 A N -0.551 122.424 122.820 0.258 0.000 1.908 206 A HA -0.296 4.024 4.320 0.000 0.000 0.218 206 A C 2.014 179.735 177.584 0.228 0.000 1.181 206 A CA 1.874 54.079 52.037 0.279 0.000 0.627 206 A CB -1.140 17.997 19.000 0.228 0.000 0.818 206 A HN 0.667 nan 8.150 nan 0.000 0.445 207 W N 0.523 121.814 121.300 -0.016 0.000 2.388 207 W HA -0.081 4.579 4.660 0.000 0.000 0.294 207 W C 1.636 177.987 176.519 -0.280 0.000 1.212 207 W CA 1.607 58.844 57.345 -0.180 0.000 1.271 207 W CB -0.239 29.180 29.460 -0.069 0.000 1.126 207 W HN 0.241 nan 8.180 nan 0.000 0.535 208 L N -0.576 120.518 121.223 -0.215 0.000 2.131 208 L HA -0.239 4.101 4.340 0.000 0.000 0.210 208 L C 2.241 178.860 176.870 -0.419 0.000 1.092 208 L CA 1.305 55.785 54.840 -0.600 0.000 0.759 208 L CB -1.021 40.721 42.059 -0.528 0.000 0.903 208 L HN 0.020 nan 8.230 nan 0.000 0.435 209 Y N -0.292 119.901 120.300 -0.179 0.000 2.242 209 Y HA -0.237 4.313 4.550 0.000 0.000 0.291 209 Y C 2.645 178.416 175.900 -0.215 0.000 1.137 209 Y CA 1.025 59.044 58.100 -0.135 0.000 1.181 209 Y CB -0.285 38.127 38.460 -0.080 0.000 0.989 209 Y HN 0.149 nan 8.280 nan 0.000 0.527 210 A N 0.077 122.772 122.820 -0.209 0.000 1.902 210 A HA -0.183 4.137 4.320 0.000 0.000 0.217 210 A C 2.399 179.704 177.584 -0.466 0.000 1.181 210 A CA 1.721 53.499 52.037 -0.432 0.000 0.623 210 A CB -1.228 17.221 19.000 -0.918 0.000 0.818 210 A HN 0.421 nan 8.150 nan 0.000 0.443 211 A N -0.629 121.853 122.820 -0.564 0.000 1.940 211 A HA -0.019 4.301 4.320 0.000 0.000 0.219 211 A C 2.221 179.709 177.584 -0.159 0.000 1.176 211 A CA 1.887 53.677 52.037 -0.413 0.000 0.631 211 A CB -0.825 17.859 19.000 -0.526 0.000 0.814 211 A HN 0.396 nan 8.150 nan 0.000 0.446 212 V N 0.090 119.941 119.914 -0.104 0.000 2.379 212 V HA -0.210 3.910 4.120 0.000 0.000 0.245 212 V C 2.372 178.433 176.094 -0.055 0.000 1.044 212 V CA 1.736 63.983 62.300 -0.087 0.000 1.036 212 V CB -0.615 31.162 31.823 -0.078 0.000 0.664 212 V HN 0.572 nan 8.190 nan 0.000 0.453 213 I N 0.851 121.396 120.570 -0.041 0.000 2.335 213 I HA -0.230 3.940 4.170 0.000 0.000 0.251 213 I C 1.688 177.821 176.117 0.028 0.000 1.129 213 I CA 1.459 62.756 61.300 -0.005 0.000 1.402 213 I CB -0.417 37.568 38.000 -0.025 0.000 1.069 213 I HN 0.361 nan 8.210 nan 0.000 0.424 214 N N 0.654 119.345 118.700 -0.015 0.000 2.383 214 N HA 0.087 4.827 4.740 0.000 0.000 0.192 214 N C 1.019 176.626 175.510 0.162 0.000 1.141 214 N CA 0.891 53.974 53.050 0.055 0.000 0.851 214 N CB 0.674 39.144 38.487 -0.029 0.000 0.976 214 N HN 0.433 nan 8.380 nan 0.000 0.465 215 G N -0.254 108.588 108.800 0.071 0.000 2.144 215 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 215 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 215 G C -0.567 174.231 174.900 -0.171 0.000 0.988 215 G CA -0.191 44.848 45.100 -0.102 0.000 0.659 215 G HN 0.368 nan 8.290 nan 0.000 0.522 216 D N -0.311 120.023 120.400 -0.111 0.000 2.391 216 D HA 0.651 5.291 4.640 0.000 0.000 0.245 216 D C 1.088 177.203 176.300 -0.309 0.000 1.069 216 D CA -0.692 53.244 54.000 -0.108 0.000 0.831 216 D CB 0.756 41.584 40.800 0.046 0.000 1.204 216 D HN 0.241 nan 8.370 nan 0.000 0.503 217 R N 2.927 123.176 120.500 -0.417 0.000 2.600 217 R HA 0.132 4.472 4.340 0.000 0.000 0.392 217 R C 1.516 177.344 176.300 -0.787 0.000 1.032 217 R CA -0.416 55.248 56.100 -0.726 0.000 1.139 217 R CB 0.428 30.471 30.300 -0.429 0.000 1.400 217 R HN 0.590 nan 8.270 nan 0.000 0.566 218 W N 1.268 122.202 121.300 -0.611 0.000 2.350 218 W HA -0.212 4.448 4.660 0.000 0.000 0.289 218 W C 0.577 176.899 176.519 -0.329 0.000 1.215 218 W CA 0.878 58.008 57.345 -0.358 0.000 1.236 218 W CB -0.631 28.742 29.460 -0.145 0.000 1.130 218 W HN 0.059 nan 8.180 nan 0.000 0.541 219 F N 0.566 119.976 119.950 -0.901 0.000 2.780 219 F HA 0.367 4.894 4.527 0.000 0.000 0.299 219 F C 1.167 176.723 175.800 -0.406 0.000 1.146 219 F CA -0.825 56.621 58.000 -0.925 0.000 1.428 219 F CB -1.465 36.675 39.000 -1.434 0.000 1.115 219 F HN -0.333 nan 8.300 nan 0.000 0.583 220 L N 2.186 123.035 121.223 -0.623 0.000 2.476 220 L HA 0.147 4.487 4.340 0.000 0.000 0.264 220 L C -0.157 176.622 176.870 -0.152 0.000 1.224 220 L CA -0.268 54.387 54.840 -0.308 0.000 0.821 220 L CB 0.269 42.107 42.059 -0.369 0.000 1.101 220 L HN 0.387 nan 8.230 nan 0.000 0.488 221 N N -0.872 117.771 118.700 -0.094 0.000 2.972 221 N HA 0.277 5.017 4.740 0.000 0.000 0.262 221 N C -0.305 175.100 175.510 -0.175 0.000 1.478 221 N CA -1.128 51.871 53.050 -0.084 0.000 0.841 221 N CB 0.728 39.258 38.487 0.072 0.000 1.512 221 N HN 0.446 nan 8.380 nan 0.000 0.548 222 R N -0.943 119.325 120.500 -0.387 0.000 2.313 222 R HA 0.308 4.648 4.340 0.000 0.000 0.199 222 R C -0.422 175.588 176.300 -0.483 0.000 0.958 222 R CA 0.092 55.914 56.100 -0.463 0.000 1.047 222 R CB -0.579 29.377 30.300 -0.575 0.000 0.955 222 R HN 0.328 nan 8.270 nan 0.000 0.481 223 F N 0.166 120.109 119.950 -0.012 0.000 2.364 223 F HA 0.465 4.992 4.527 0.000 0.000 0.316 223 F C 0.937 176.737 175.800 0.000 0.000 1.133 223 F CA -0.609 57.390 58.000 -0.001 0.000 1.051 223 F CB 1.320 40.324 39.000 0.007 0.000 1.342 223 F HN -0.205 nan 8.300 nan 0.000 0.507 224 T N -1.281 113.425 114.554 0.253 0.000 2.754 224 T HA 0.565 4.915 4.350 0.000 0.000 0.296 224 T C -1.257 173.522 174.700 0.131 0.000 1.205 224 T CA -0.365 61.818 62.100 0.139 0.000 1.009 224 T CB 1.792 70.713 68.868 0.088 0.000 1.368 224 T HN 0.781 nan 8.240 nan 0.000 0.509 225 T N 0.423 115.037 114.554 0.099 0.000 2.802 225 T HA 0.646 4.996 4.350 0.000 0.000 0.311 225 T C -0.820 173.935 174.700 0.092 0.000 1.405 225 T CA -0.114 62.048 62.100 0.103 0.000 1.016 225 T CB 1.290 70.247 68.868 0.147 0.000 1.352 225 T HN 1.013 nan 8.240 nan 0.000 0.498 226 T N 1.232 115.843 114.554 0.095 0.000 2.902 226 T HA 0.472 4.822 4.350 0.000 0.000 0.280 226 T C 1.576 176.350 174.700 0.123 0.000 0.992 226 T CA -0.656 61.495 62.100 0.085 0.000 1.015 226 T CB 1.033 69.942 68.868 0.069 0.000 1.044 226 T HN 0.605 nan 8.240 nan 0.000 0.520 227 L N 1.112 122.398 121.223 0.106 0.000 2.012 227 L HA -0.119 4.221 4.340 0.000 0.000 0.210 227 L C 2.458 179.437 176.870 0.182 0.000 1.073 227 L CA 1.865 56.790 54.840 0.142 0.000 0.748 227 L CB -0.623 41.493 42.059 0.095 0.000 0.891 227 L HN 0.771 nan 8.230 nan 0.000 0.431 228 N N -0.165 118.606 118.700 0.119 0.000 2.120 228 N HA -0.215 4.525 4.740 0.000 0.000 0.188 228 N C 1.441 177.004 175.510 0.089 0.000 1.024 228 N CA 1.697 54.804 53.050 0.096 0.000 0.852 228 N CB -0.086 38.438 38.487 0.062 0.000 1.003 228 N HN 0.383 nan 8.380 nan 0.000 0.424 229 D N -0.773 119.682 120.400 0.092 0.000 2.178 229 D HA -0.125 4.515 4.640 0.000 0.000 0.202 229 D C 1.547 177.886 176.300 0.065 0.000 0.974 229 D CA 0.430 54.467 54.000 0.063 0.000 0.841 229 D CB -0.272 40.562 40.800 0.056 0.000 0.953 229 D HN 0.281 nan 8.370 nan 0.000 0.478 230 F N 2.099 122.063 119.950 0.024 0.000 2.113 230 F HA -0.127 4.400 4.527 0.000 0.000 0.297 230 F C 1.789 177.612 175.800 0.038 0.000 1.103 230 F CA 1.068 59.083 58.000 0.025 0.000 1.248 230 F CB -0.202 38.820 39.000 0.036 0.000 0.999 230 F HN -0.175 nan 8.300 nan 0.000 0.475 231 N N 0.843 119.566 118.700 0.038 0.000 2.364 231 N HA -0.133 4.607 4.740 0.000 0.000 0.183 231 N C 1.949 177.406 175.510 -0.088 0.000 1.022 231 N CA 1.146 54.185 53.050 -0.017 0.000 0.883 231 N CB -0.417 38.141 38.487 0.119 0.000 0.965 231 N HN 0.388 nan 8.380 nan 0.000 0.438 232 L N -0.259 120.916 121.223 -0.081 0.000 2.109 232 L HA -0.055 4.285 4.340 0.000 0.000 0.207 232 L C 2.010 178.815 176.870 -0.109 0.000 1.086 232 L CA 0.585 55.384 54.840 -0.068 0.000 0.760 232 L CB -0.192 41.842 42.059 -0.042 0.000 0.910 232 L HN -0.030 nan 8.230 nan 0.000 0.437 233 V N -0.132 119.669 119.914 -0.188 0.000 2.453 233 V HA -0.186 3.934 4.120 0.000 0.000 0.247 233 V C 2.728 178.730 176.094 -0.154 0.000 1.048 233 V CA 1.516 63.725 62.300 -0.151 0.000 1.049 233 V CB -0.696 30.987 31.823 -0.234 0.000 0.672 233 V HN 0.434 nan 8.190 nan 0.000 0.457 234 A N -0.409 122.175 122.820 -0.393 0.000 1.883 234 A HA -0.273 4.047 4.320 0.000 0.000 0.217 234 A C 2.278 179.866 177.584 0.007 0.000 1.186 234 A CA 2.313 54.219 52.037 -0.218 0.000 0.624 234 A CB -0.517 18.375 19.000 -0.180 0.000 0.822 234 A HN 0.460 nan 8.150 nan 0.000 0.444 235 M N -0.968 118.617 119.600 -0.025 0.000 2.108 235 M HA -0.184 4.296 4.480 0.000 0.000 0.261 235 M C 2.312 178.591 176.300 -0.034 0.000 1.066 235 M CA 2.124 57.422 55.300 -0.003 0.000 1.107 235 M CB -0.305 32.285 32.600 -0.017 0.000 1.356 235 M HN 0.560 nan 8.290 nan 0.000 0.406 236 K N -0.201 120.143 120.400 -0.094 0.000 2.147 236 K HA -0.176 4.145 4.320 0.000 0.000 0.205 236 K C 0.763 177.144 176.600 -0.365 0.000 1.049 236 K CA 1.443 57.584 56.287 -0.243 0.000 0.936 236 K CB 0.035 32.335 32.500 -0.334 0.000 0.722 236 K HN 0.325 nan 8.250 nan 0.000 0.446 237 Y N 0.436 120.713 120.300 -0.039 0.000 2.524 237 Y HA 0.169 4.719 4.550 0.000 0.000 0.266 237 Y C 0.001 176.002 175.900 0.168 0.000 1.180 237 Y CA -0.313 57.800 58.100 0.023 0.000 1.244 237 Y CB 0.280 38.688 38.460 -0.086 0.000 1.125 237 Y HN 0.178 nan 8.280 nan 0.000 0.524 238 N N 0.337 119.160 118.700 0.206 0.000 2.727 238 N HA -0.269 4.471 4.740 0.000 0.000 0.251 238 N C -1.624 174.040 175.510 0.255 0.000 1.040 238 N CA 0.447 53.604 53.050 0.178 0.000 0.712 238 N CB -1.627 36.926 38.487 0.110 0.000 0.912 238 N HN 0.298 nan 8.380 nan 0.000 0.545 239 Y N 0.349 120.686 120.300 0.063 0.000 2.446 239 Y HA 0.421 4.971 4.550 0.000 0.000 0.338 239 Y C 0.997 176.946 175.900 0.082 0.000 1.055 239 Y CA -0.952 57.193 58.100 0.074 0.000 1.101 239 Y CB 1.098 39.613 38.460 0.091 0.000 1.221 239 Y HN 0.089 nan 8.280 nan 0.000 0.460 240 E N 4.098 124.403 120.200 0.175 0.000 2.413 240 E HA 0.094 4.444 4.350 0.000 0.000 0.263 240 E C -2.351 174.404 176.600 0.259 0.000 1.015 240 E CA -1.585 54.917 56.400 0.171 0.000 0.916 240 E CB 0.183 29.964 29.700 0.135 0.000 0.947 240 E HN 0.285 nan 8.360 nan 0.000 0.440 241 P HA -0.047 nan 4.420 nan 0.000 0.269 241 P C -0.750 176.751 177.300 0.334 0.000 1.209 241 P CA -0.096 63.150 63.100 0.243 0.000 0.776 241 P CB 0.421 32.217 31.700 0.159 0.000 0.876 242 L N 3.539 125.004 121.223 0.405 0.000 2.350 242 L HA 0.525 4.865 4.340 0.000 0.000 0.275 242 L C 0.217 177.207 176.870 0.200 0.000 1.099 242 L CA 0.446 55.520 54.840 0.391 0.000 0.808 242 L CB 0.656 42.880 42.059 0.275 0.000 1.149 242 L HN 0.488 nan 8.230 nan 0.000 0.442 243 T N 0.538 115.112 114.554 0.034 0.000 2.926 243 T HA 0.309 4.659 4.350 0.000 0.000 0.289 243 T C 0.487 175.138 174.700 -0.081 0.000 1.054 243 T CA -0.404 61.625 62.100 -0.118 0.000 1.015 243 T CB 1.407 70.072 68.868 -0.339 0.000 1.167 243 T HN 0.607 nan 8.240 nan 0.000 0.526 244 Q N 0.230 119.997 119.800 -0.054 0.000 2.170 244 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 244 Q C 1.392 177.377 176.000 -0.026 0.000 0.976 244 Q CA 1.980 57.772 55.803 -0.019 0.000 0.858 244 Q CB -0.726 28.007 28.738 -0.008 0.000 0.907 244 Q HN 0.763 nan 8.270 nan 0.000 0.433 245 D N -0.889 119.463 120.400 -0.080 0.000 2.117 245 D HA -0.156 4.484 4.640 0.000 0.000 0.197 245 D C 1.590 177.912 176.300 0.037 0.000 0.987 245 D CA 1.195 55.168 54.000 -0.045 0.000 0.829 245 D CB -0.210 40.541 40.800 -0.082 0.000 0.961 245 D HN 0.420 nan 8.370 nan 0.000 0.460 246 H N -0.078 119.017 119.070 0.042 0.000 2.353 246 H HA -0.022 4.534 4.556 0.000 0.000 0.300 246 H C 2.375 177.721 175.328 0.029 0.000 1.090 246 H CA 0.567 56.641 56.048 0.044 0.000 1.327 246 H CB -0.653 29.139 29.762 0.051 0.000 1.383 246 H HN 0.030 nan 8.280 nan 0.000 0.508 247 V N 1.293 121.287 119.914 0.133 0.000 2.343 247 V HA -0.213 3.907 4.120 0.000 0.000 0.247 247 V C 1.956 178.078 176.094 0.048 0.000 1.051 247 V CA 2.000 64.342 62.300 0.071 0.000 1.036 247 V CB -0.318 31.529 31.823 0.041 0.000 0.654 247 V HN 0.343 nan 8.190 nan 0.000 0.451 248 D N 0.019 120.446 120.400 0.046 0.000 2.144 248 D HA -0.077 4.563 4.640 0.000 0.000 0.200 248 D C 2.052 178.373 176.300 0.034 0.000 0.978 248 D CA 1.183 55.202 54.000 0.031 0.000 0.833 248 D CB -0.192 40.626 40.800 0.030 0.000 0.961 248 D HN 0.401 nan 8.370 nan 0.000 0.470 249 I N 0.503 121.112 120.570 0.064 0.000 2.361 249 I HA -0.197 3.973 4.170 0.000 0.000 0.251 249 I C 1.923 178.053 176.117 0.022 0.000 1.133 249 I CA 0.645 61.984 61.300 0.065 0.000 1.413 249 I CB -0.043 38.025 38.000 0.113 0.000 1.073 249 I HN -0.047 nan 8.210 nan 0.000 0.424 250 L N 0.431 121.655 121.223 0.003 0.000 2.610 250 L HA 0.049 4.389 4.340 0.000 0.000 0.232 250 L C 2.403 179.167 176.870 -0.176 0.000 1.149 250 L CA 0.207 54.990 54.840 -0.095 0.000 0.872 250 L CB -0.795 41.239 42.059 -0.042 0.000 0.992 250 L HN 0.263 nan 8.230 nan 0.000 0.447 251 G N 1.618 110.365 108.800 -0.089 0.000 2.514 251 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 251 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 251 G C -0.645 174.182 174.900 -0.121 0.000 1.198 251 G CA 0.753 45.801 45.100 -0.086 0.000 0.780 251 G HN 0.303 nan 8.290 nan 0.000 0.565 252 P HA -0.072 nan 4.420 nan 0.000 0.215 252 P C 2.154 179.354 177.300 -0.167 0.000 1.157 252 P CA 0.812 63.853 63.100 -0.098 0.000 0.874 252 P CB -0.184 31.480 31.700 -0.061 0.000 0.790 253 L N -1.107 119.953 121.223 -0.271 0.000 2.046 253 L HA -0.185 4.155 4.340 0.000 0.000 0.208 253 L C 2.626 179.159 176.870 -0.561 0.000 1.077 253 L CA 1.743 56.330 54.840 -0.422 0.000 0.747 253 L CB -1.077 40.611 42.059 -0.619 0.000 0.896 253 L HN 0.079 nan 8.230 nan 0.000 0.432 254 S N -0.376 114.945 115.700 -0.632 0.000 2.368 254 S HA -0.180 4.290 4.470 0.000 0.000 0.225 254 S C 2.117 176.655 174.600 -0.103 0.000 1.030 254 S CA 1.271 59.270 58.200 -0.336 0.000 0.999 254 S CB -0.072 63.018 63.200 -0.183 0.000 0.844 254 S HN 0.444 nan 8.310 nan 0.000 0.459 255 A N 0.746 123.502 122.820 -0.107 0.000 1.898 255 A HA -0.118 4.202 4.320 0.000 0.000 0.216 255 A C 2.142 179.704 177.584 -0.036 0.000 1.181 255 A CA 1.702 53.709 52.037 -0.051 0.000 0.620 255 A CB -0.882 18.090 19.000 -0.046 0.000 0.819 255 A HN 0.720 nan 8.150 nan 0.000 0.442 256 Q N -0.359 119.410 119.800 -0.052 0.000 2.224 256 Q HA -0.143 4.198 4.340 0.000 0.000 0.203 256 Q C 1.749 177.751 176.000 0.004 0.000 0.970 256 Q CA 1.888 57.676 55.803 -0.025 0.000 0.865 256 Q CB -0.103 28.615 28.738 -0.033 0.000 0.922 256 Q HN 0.782 nan 8.270 nan 0.000 0.445 257 T N -5.518 109.053 114.554 0.028 0.000 3.001 257 T HA 0.305 4.655 4.350 0.000 0.000 0.251 257 T C 1.212 175.940 174.700 0.046 0.000 1.040 257 T CA 0.469 62.608 62.100 0.065 0.000 0.985 257 T CB 0.718 69.689 68.868 0.171 0.000 1.011 257 T HN 0.389 nan 8.240 nan 0.000 0.509 258 G N 1.694 110.518 108.800 0.040 0.000 2.143 258 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 258 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 258 G C -0.051 174.873 174.900 0.040 0.000 0.991 258 G CA 0.211 45.325 45.100 0.024 0.000 0.689 258 G HN 0.668 nan 8.290 nan 0.000 0.522 259 I N 1.357 121.989 120.570 0.104 0.000 2.355 259 I HA 0.584 4.754 4.170 0.000 0.000 0.288 259 I C 0.939 177.156 176.117 0.166 0.000 0.999 259 I CA -0.608 60.756 61.300 0.107 0.000 1.163 259 I CB 1.603 39.652 38.000 0.082 0.000 1.316 259 I HN 0.275 nan 8.210 nan 0.000 0.454 260 A N 5.566 128.439 122.820 0.087 0.000 2.531 260 A HA 0.175 4.495 4.320 0.000 0.000 0.236 260 A C 1.373 179.031 177.584 0.125 0.000 1.062 260 A CA -0.235 51.852 52.037 0.083 0.000 0.760 260 A CB 0.429 19.454 19.000 0.042 0.000 0.995 260 A HN 0.658 nan 8.150 nan 0.000 0.501 261 V N 2.926 122.918 119.914 0.129 0.000 2.282 261 V HA -0.293 3.827 4.120 0.000 0.000 0.249 261 V C 2.366 178.485 176.094 0.043 0.000 1.057 261 V CA 2.459 64.846 62.300 0.144 0.000 1.032 261 V CB -0.955 30.920 31.823 0.086 0.000 0.645 261 V HN 0.812 nan 8.190 nan 0.000 0.447 262 L N -0.264 120.970 121.223 0.018 0.000 2.275 262 L HA -0.127 4.213 4.340 0.000 0.000 0.215 262 L C 2.174 179.046 176.870 0.004 0.000 1.119 262 L CA 1.026 55.860 54.840 -0.010 0.000 0.790 262 L CB -0.650 41.417 42.059 0.014 0.000 0.919 262 L HN 0.367 nan 8.230 nan 0.000 0.443 263 D N -0.305 120.105 120.400 0.017 0.000 2.149 263 D HA -0.165 4.475 4.640 0.000 0.000 0.201 263 D C 2.067 178.356 176.300 -0.017 0.000 0.972 263 D CA 0.990 54.999 54.000 0.014 0.000 0.835 263 D CB 0.036 40.839 40.800 0.005 0.000 0.966 263 D HN 0.175 nan 8.370 nan 0.000 0.476 264 M N 0.305 119.874 119.600 -0.050 0.000 2.175 264 M HA -0.089 4.391 4.480 0.000 0.000 0.264 264 M C 1.897 178.132 176.300 -0.108 0.000 1.063 264 M CA 1.157 56.376 55.300 -0.134 0.000 1.119 264 M CB -0.377 32.041 32.600 -0.303 0.000 1.377 264 M HN -0.012 nan 8.290 nan 0.000 0.415 265 C N -0.077 119.145 119.300 -0.130 0.000 2.425 265 C HA -0.038 4.423 4.460 0.000 0.000 0.277 265 C C 2.868 177.875 174.990 0.028 0.000 1.280 265 C CA 0.901 59.781 59.018 -0.230 0.000 1.744 265 C CB -1.809 25.633 27.740 -0.496 0.000 1.989 265 C HN 0.709 nan 8.230 nan 0.000 0.491 266 A N 0.493 123.346 122.820 0.056 0.000 1.930 266 A HA 0.096 4.416 4.320 0.000 0.000 0.217 266 A C 2.360 180.004 177.584 0.101 0.000 1.175 266 A CA 1.935 54.044 52.037 0.120 0.000 0.627 266 A CB -0.789 18.298 19.000 0.145 0.000 0.815 266 A HN 0.557 nan 8.150 nan 0.000 0.443 267 A N -0.345 122.507 122.820 0.053 0.000 1.877 267 A HA -0.047 4.273 4.320 0.000 0.000 0.216 267 A C 2.122 179.720 177.584 0.023 0.000 1.186 267 A CA 1.754 53.818 52.037 0.044 0.000 0.620 267 A CB -0.650 18.374 19.000 0.040 0.000 0.822 267 A HN 0.705 nan 8.150 nan 0.000 0.443 268 L N 0.171 121.403 121.223 0.015 0.000 2.046 268 L HA -0.153 4.187 4.340 0.000 0.000 0.208 268 L C 2.283 179.158 176.870 0.009 0.000 1.077 268 L CA 2.681 57.532 54.840 0.018 0.000 0.747 268 L CB -0.655 41.458 42.059 0.089 0.000 0.896 268 L HN 0.484 nan 8.230 nan 0.000 0.432 269 K N -0.456 120.009 120.400 0.108 0.000 2.074 269 K HA -0.292 4.028 4.320 0.000 0.000 0.209 269 K C 2.155 178.705 176.600 -0.084 0.000 1.048 269 K CA 2.070 58.352 56.287 -0.008 0.000 0.926 269 K CB -0.220 32.324 32.500 0.072 0.000 0.713 269 K HN 0.584 nan 8.250 nan 0.000 0.444 270 E N 0.502 120.692 120.200 -0.018 0.000 2.072 270 E HA -0.176 4.174 4.350 0.000 0.000 0.191 270 E C 2.152 178.733 176.600 -0.032 0.000 0.985 270 E CA 0.992 57.388 56.400 -0.007 0.000 0.801 270 E CB -0.050 29.689 29.700 0.064 0.000 0.750 270 E HN 0.328 nan 8.360 nan 0.000 0.452 271 L N 0.596 121.792 121.223 -0.044 0.000 2.079 271 L HA -0.215 4.125 4.340 0.000 0.000 0.210 271 L C 2.547 179.336 176.870 -0.136 0.000 1.081 271 L CA 0.871 55.685 54.840 -0.044 0.000 0.752 271 L CB -0.308 41.712 42.059 -0.066 0.000 0.896 271 L HN 0.280 nan 8.230 nan 0.000 0.433 272 L N -0.997 120.049 121.223 -0.296 0.000 2.056 272 L HA -0.215 4.125 4.340 0.000 0.000 0.207 272 L C 2.614 179.101 176.870 -0.638 0.000 1.078 272 L CA 1.323 55.782 54.840 -0.636 0.000 0.749 272 L CB -0.346 41.109 42.059 -1.007 0.000 0.901 272 L HN 0.327 nan 8.230 nan 0.000 0.433 273 Q N -0.576 119.016 119.800 -0.346 0.000 2.187 273 Q HA -0.086 4.255 4.340 0.000 0.000 0.199 273 Q C 1.445 177.438 176.000 -0.011 0.000 0.957 273 Q CA 1.025 56.775 55.803 -0.089 0.000 0.857 273 Q CB 0.111 28.835 28.738 -0.023 0.000 0.929 273 Q HN 0.432 nan 8.270 nan 0.000 0.453 274 N N -0.789 117.901 118.700 -0.016 0.000 2.282 274 N HA 0.149 4.889 4.740 0.000 0.000 0.185 274 N C 0.303 175.847 175.510 0.055 0.000 1.099 274 N CA 0.919 53.991 53.050 0.036 0.000 0.878 274 N CB 1.222 39.747 38.487 0.063 0.000 0.993 274 N HN 0.248 nan 8.380 nan 0.000 0.481 275 G N 0.953 109.777 108.800 0.039 0.000 2.725 275 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 275 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 275 G C 0.233 175.223 174.900 0.150 0.000 1.357 275 G CA -0.015 45.129 45.100 0.074 0.000 0.866 275 G HN 0.138 nan 8.290 nan 0.000 0.548 276 M N 0.545 120.253 119.600 0.180 0.000 2.371 276 M HA 0.219 4.700 4.480 0.000 0.000 0.246 276 M C 0.998 177.385 176.300 0.144 0.000 1.103 276 M CA -0.009 55.476 55.300 0.308 0.000 1.010 276 M CB -0.010 32.791 32.600 0.335 0.000 1.457 276 M HN 0.579 nan 8.290 nan 0.000 0.486 277 N N 2.101 120.849 118.700 0.080 0.000 2.705 277 N HA -0.183 4.557 4.740 0.000 0.000 0.255 277 N C 0.854 176.330 175.510 -0.056 0.000 1.008 277 N CA 1.147 54.202 53.050 0.008 0.000 0.742 277 N CB -1.333 37.155 38.487 0.003 0.000 0.906 277 N HN 0.792 nan 8.380 nan 0.000 0.541 278 G N -1.094 107.689 108.800 -0.028 0.000 2.189 278 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 278 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 278 G C 0.364 175.207 174.900 -0.094 0.000 0.975 278 G CA 0.921 45.992 45.100 -0.049 0.000 0.644 278 G HN 0.618 nan 8.290 nan 0.000 0.537 279 R N 0.040 120.448 120.500 -0.154 0.000 2.608 279 R HA 0.705 5.045 4.340 0.000 0.000 0.255 279 R C 0.455 176.757 176.300 0.003 0.000 1.086 279 R CA 0.142 56.086 56.100 -0.259 0.000 1.125 279 R CB 0.855 30.634 30.300 -0.869 0.000 1.193 279 R HN 0.396 nan 8.270 nan 0.000 0.553 280 T N -2.148 112.445 114.554 0.064 0.000 2.916 280 T HA 0.673 5.023 4.350 0.000 0.000 0.292 280 T C -0.114 174.834 174.700 0.413 0.000 1.064 280 T CA -0.824 61.414 62.100 0.231 0.000 1.011 280 T CB 1.267 70.222 68.868 0.147 0.000 1.152 280 T HN 0.377 nan 8.240 nan 0.000 0.510 281 I N 1.894 122.664 120.570 0.333 0.000 2.478 281 I HA 0.319 4.489 4.170 0.000 0.000 0.287 281 I C 0.037 176.185 176.117 0.051 0.000 1.042 281 I CA -1.129 60.250 61.300 0.132 0.000 1.067 281 I CB 1.753 39.600 38.000 -0.254 0.000 1.233 281 I HN 0.773 nan 8.210 nan 0.000 0.431 282 L N 6.791 127.994 121.223 -0.032 0.000 3.742 282 L HA -0.315 4.025 4.340 0.000 0.000 0.431 282 L C 1.230 178.210 176.870 0.183 0.000 1.220 282 L CA 0.891 55.738 54.840 0.011 0.000 0.863 282 L CB -1.593 40.373 42.059 -0.156 0.000 1.751 282 L HN 1.168 nan 8.230 nan 0.000 0.922 283 G N -1.299 107.602 108.800 0.169 0.000 2.179 283 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 283 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 283 G C 0.261 175.280 174.900 0.198 0.000 0.977 283 G CA 0.559 45.760 45.100 0.169 0.000 0.641 283 G HN 0.697 nan 8.290 nan 0.000 0.533 284 S N -0.312 115.558 115.700 0.284 0.000 2.565 284 S HA 0.637 5.107 4.470 0.000 0.000 0.290 284 S C 1.500 176.252 174.600 0.254 0.000 1.150 284 S CA 0.866 59.232 58.200 0.276 0.000 1.058 284 S CB 1.437 64.859 63.200 0.369 0.000 1.032 284 S HN 1.003 nan 8.310 nan 0.000 0.510 285 T N 1.707 116.364 114.554 0.172 0.000 3.086 285 T HA 0.289 4.639 4.350 0.000 0.000 0.250 285 T C 0.666 175.455 174.700 0.147 0.000 1.074 285 T CA -0.007 62.184 62.100 0.152 0.000 0.988 285 T CB -0.870 68.055 68.868 0.096 0.000 0.988 285 T HN 0.658 nan 8.240 nan 0.000 0.530 286 I N -2.041 118.606 120.570 0.129 0.000 3.108 286 I HA 0.607 4.777 4.170 0.000 0.000 0.312 286 I C -0.837 175.285 176.117 0.010 0.000 1.095 286 I CA -2.076 59.266 61.300 0.070 0.000 1.000 286 I CB 1.803 39.807 38.000 0.006 0.000 1.229 286 I HN -0.200 nan 8.210 nan 0.000 0.454 287 L N 2.440 123.642 121.223 -0.035 0.000 2.325 287 L HA 0.305 4.645 4.340 0.000 0.000 0.284 287 L C 0.068 176.635 176.870 -0.505 0.000 1.089 287 L CA 0.002 54.736 54.840 -0.177 0.000 0.836 287 L CB 0.307 42.415 42.059 0.082 0.000 1.184 287 L HN 0.616 nan 8.230 nan 0.000 0.444 288 E N 3.090 122.535 120.200 -1.258 0.000 2.289 288 E HA 0.027 4.377 4.350 0.000 0.000 0.278 288 E C -0.018 176.225 176.600 -0.596 0.000 1.032 288 E CA -0.232 55.575 56.400 -0.988 0.000 0.854 288 E CB 0.845 29.673 29.700 -1.454 0.000 1.046 288 E HN 0.540 nan 8.360 nan 0.000 0.409 289 D N 3.212 123.416 120.400 -0.328 0.000 2.535 289 D HA 0.010 4.650 4.640 0.000 0.000 0.229 289 D C -0.301 175.902 176.300 -0.163 0.000 1.238 289 D CA -0.027 53.855 54.000 -0.198 0.000 0.824 289 D CB 0.133 40.799 40.800 -0.224 0.000 1.045 289 D HN 0.517 nan 8.370 nan 0.000 0.500 290 E N 0.165 120.235 120.200 -0.218 0.000 2.496 290 E HA 0.173 4.523 4.350 0.000 0.000 0.202 290 E C -0.736 175.595 176.600 -0.448 0.000 1.021 290 E CA -0.273 55.930 56.400 -0.328 0.000 1.015 290 E CB 0.296 29.749 29.700 -0.411 0.000 1.102 290 E HN 0.202 nan 8.360 nan 0.000 0.452 291 F N 1.118 121.062 119.950 -0.012 0.000 2.460 291 F HA 0.152 4.679 4.527 0.000 0.000 0.341 291 F C 0.970 176.843 175.800 0.122 0.000 1.130 291 F CA -0.973 57.089 58.000 0.103 0.000 0.962 291 F CB 1.514 40.698 39.000 0.307 0.000 1.171 291 F HN -0.194 nan 8.300 nan 0.000 0.436 292 T N 0.284 115.005 114.554 0.278 0.000 2.816 292 T HA 0.270 4.620 4.350 0.000 0.000 0.282 292 T C -2.038 172.823 174.700 0.268 0.000 0.993 292 T CA -1.728 60.509 62.100 0.228 0.000 0.994 292 T CB 1.357 70.346 68.868 0.203 0.000 1.025 292 T HN 0.218 nan 8.240 nan 0.000 0.529 293 P HA -0.010 nan 4.420 nan 0.000 0.216 293 P C 1.224 178.633 177.300 0.181 0.000 1.150 293 P CA 0.723 63.924 63.100 0.168 0.000 0.837 293 P CB -0.146 31.628 31.700 0.123 0.000 0.786 294 F N 0.916 120.925 119.950 0.098 0.000 2.134 294 F HA -0.185 4.342 4.527 0.000 0.000 0.299 294 F C 1.606 177.477 175.800 0.118 0.000 1.097 294 F CA 1.603 59.659 58.000 0.094 0.000 1.264 294 F CB -0.511 38.542 39.000 0.088 0.000 1.001 294 F HN -0.168 nan 8.300 nan 0.000 0.479 295 D N 0.144 120.749 120.400 0.342 0.000 2.144 295 D HA -0.157 4.484 4.640 0.000 0.000 0.199 295 D C 2.530 178.951 176.300 0.201 0.000 0.984 295 D CA 1.514 55.674 54.000 0.266 0.000 0.834 295 D CB -0.592 40.438 40.800 0.383 0.000 0.955 295 D HN 0.266 nan 8.370 nan 0.000 0.465 296 V N 0.675 120.736 119.914 0.244 0.000 2.270 296 V HA -0.190 3.930 4.120 0.000 0.000 0.245 296 V C 2.693 178.829 176.094 0.069 0.000 1.043 296 V CA 0.991 63.428 62.300 0.228 0.000 1.014 296 V CB -0.503 31.407 31.823 0.145 0.000 0.645 296 V HN 0.050 nan 8.190 nan 0.000 0.447 297 V N 0.314 120.203 119.914 -0.041 0.000 2.392 297 V HA -0.293 3.828 4.120 0.000 0.000 0.249 297 V C 2.593 178.587 176.094 -0.165 0.000 1.059 297 V CA 2.455 64.688 62.300 -0.112 0.000 1.051 297 V CB -0.862 30.867 31.823 -0.156 0.000 0.658 297 V HN 0.529 nan 8.190 nan 0.000 0.455 298 R N -0.186 120.138 120.500 -0.293 0.000 2.083 298 R HA -0.246 4.094 4.340 0.000 0.000 0.237 298 R C 2.386 178.624 176.300 -0.103 0.000 1.137 298 R CA 2.351 58.289 56.100 -0.270 0.000 0.951 298 R CB -0.199 29.890 30.300 -0.351 0.000 0.851 298 R HN 0.621 nan 8.270 nan 0.000 0.434 299 Q N -0.457 119.324 119.800 -0.033 0.000 2.204 299 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 299 Q C 0.072 176.120 176.000 0.080 0.000 0.946 299 Q CA 0.554 56.365 55.803 0.014 0.000 0.859 299 Q CB 0.368 29.094 28.738 -0.021 0.000 0.946 299 Q HN 0.369 nan 8.270 nan 0.000 0.474 300 C N 0.986 120.358 119.300 0.121 0.000 2.595 300 C HA 0.308 4.768 4.460 0.000 0.000 0.384 300 C C 0.871 175.876 174.990 0.025 0.000 1.289 300 C CA -0.795 58.273 59.018 0.083 0.000 2.372 300 C CB 0.778 28.543 27.740 0.043 0.000 2.593 300 C HN 0.466 nan 8.230 nan 0.000 0.639 301 S N 0.701 116.411 115.700 0.016 0.000 2.573 301 S HA 0.241 4.711 4.470 0.000 0.000 0.277 301 S C 1.230 175.828 174.600 -0.003 0.000 1.346 301 S CA 0.316 58.517 58.200 0.001 0.000 1.034 301 S CB 0.528 63.724 63.200 -0.006 0.000 0.879 301 S HN 0.991 nan 8.310 nan 0.000 0.528 302 G N 2.145 110.941 108.800 -0.006 0.000 2.985 302 G HA2 0.277 4.237 3.960 0.000 0.000 0.209 302 G HA3 0.277 4.237 3.960 0.000 0.000 0.209 302 G C -0.232 174.667 174.900 -0.003 0.000 1.165 302 G CA -0.009 45.086 45.100 -0.008 0.000 0.776 302 G HN 0.596 nan 8.290 nan 0.000 0.541 303 V N 1.280 121.194 119.914 0.001 0.000 2.407 303 V HA 0.301 4.421 4.120 0.000 0.000 0.291 303 V C 0.142 176.254 176.094 0.029 0.000 1.018 303 V CA -0.680 61.626 62.300 0.010 0.000 0.842 303 V CB 1.467 33.291 31.823 0.003 0.000 0.996 303 V HN 0.074 nan 8.190 nan 0.000 0.426 304 T N 5.567 120.146 114.554 0.041 0.000 2.930 304 T HA 0.169 4.519 4.350 0.000 0.000 0.306 304 T C -0.143 174.646 174.700 0.148 0.000 1.045 304 T CA 0.215 62.357 62.100 0.070 0.000 1.134 304 T CB 0.109 69.003 68.868 0.043 0.000 0.961 304 T HN 0.416 nan 8.240 nan 0.000 0.545 305 F N 4.538 124.468 119.950 -0.033 0.000 2.515 305 F HA 0.261 4.788 4.527 0.000 0.000 0.353 305 F C 0.706 176.484 175.800 -0.037 0.000 1.213 305 F CA -1.467 56.514 58.000 -0.032 0.000 1.194 305 F CB -1.035 37.945 39.000 -0.032 0.000 1.488 305 F HN 0.569 nan 8.300 nan 0.000 0.619 306 Q N 0.000 119.888 119.800 0.147 0.000 2.315 306 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 306 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 306 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481