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 2duc_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 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 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 G N 0.543 109.388 108.800 0.074 0.000 2.707 2 G HA2 0.245 4.210 3.960 0.008 0.000 0.686 2 G HA3 0.245 4.210 3.960 0.008 0.000 0.686 2 G C -1.279 173.732 174.900 0.184 0.000 1.315 2 G CA -0.127 45.031 45.100 0.097 0.000 0.832 2 G HN 1.601 nan 8.290 nan 0.000 0.573 3 F N 1.184 121.116 119.950 -0.030 0.000 2.722 3 F HA 0.671 5.203 4.527 0.008 0.000 0.336 3 F C -0.030 175.765 175.800 -0.008 0.000 1.216 3 F CA -0.795 57.166 58.000 -0.066 0.000 1.065 3 F CB 1.327 40.246 39.000 -0.134 0.000 1.325 3 F HN 0.715 nan 8.300 nan 0.000 0.524 4 R N 3.166 123.447 120.500 -0.364 0.000 2.854 4 R HA 0.382 4.727 4.340 0.008 0.000 0.271 4 R C -1.042 175.230 176.300 -0.046 0.000 0.994 4 R CA -1.401 54.630 56.100 -0.116 0.000 0.945 4 R CB 2.308 32.565 30.300 -0.071 0.000 1.194 4 R HN 0.537 nan 8.270 nan 0.000 0.476 5 K N 3.385 123.861 120.400 0.127 0.000 2.127 5 K HA 0.138 4.463 4.320 0.008 0.000 0.261 5 K C -0.047 176.505 176.600 -0.081 0.000 1.129 5 K CA -0.057 56.266 56.287 0.060 0.000 0.993 5 K CB -0.021 32.443 32.500 -0.061 0.000 1.410 5 K HN 0.458 nan 8.250 nan 0.000 0.380 6 M N 1.417 120.946 119.600 -0.118 0.000 2.367 6 M HA 0.565 5.050 4.480 0.008 0.000 0.339 6 M C -0.557 175.593 176.300 -0.250 0.000 1.177 6 M CA -0.588 54.609 55.300 -0.171 0.000 1.068 6 M CB 1.847 34.336 32.600 -0.184 0.000 1.602 6 M HN 0.281 nan 8.290 nan 0.000 0.457 7 A N 2.303 124.994 122.820 -0.215 0.000 2.256 7 A HA 0.808 5.132 4.320 0.008 0.000 0.318 7 A C -0.922 176.509 177.584 -0.255 0.000 1.103 7 A CA -0.699 51.190 52.037 -0.247 0.000 0.860 7 A CB 0.502 19.412 19.000 -0.149 0.000 1.182 7 A HN 0.782 nan 8.150 nan 0.000 0.501 8 F N 0.341 120.236 119.950 -0.091 0.000 2.410 8 F HA 0.384 4.915 4.527 0.007 0.000 0.334 8 F C -1.714 174.154 175.800 0.114 0.000 1.134 8 F CA -1.414 56.600 58.000 0.023 0.000 1.227 8 F CB 0.240 39.279 39.000 0.067 0.000 1.194 8 F HN 0.272 nan 8.300 nan 0.000 0.571 9 P HA 0.016 nan 4.420 nan 0.000 0.265 9 P C 0.080 177.547 177.300 0.279 0.000 1.193 9 P CA 0.251 63.480 63.100 0.214 0.000 0.765 9 P CB 0.603 32.399 31.700 0.160 0.000 0.823 10 S N 1.123 116.955 115.700 0.220 0.000 2.575 10 S HA 0.055 4.529 4.470 0.008 0.000 0.215 10 S C 2.055 176.671 174.600 0.026 0.000 0.966 10 S CA 0.382 58.694 58.200 0.187 0.000 0.911 10 S CB -0.817 62.516 63.200 0.222 0.000 0.780 10 S HN 0.481 nan 8.310 nan 0.000 0.514 11 G N 2.864 111.688 108.800 0.039 0.000 2.513 11 G HA2 -0.268 3.697 3.960 0.008 0.000 0.219 11 G HA3 -0.268 3.697 3.960 0.008 0.000 0.219 11 G C 1.469 176.350 174.900 -0.032 0.000 1.160 11 G CA 0.982 46.088 45.100 0.010 0.000 0.767 11 G HN 0.584 nan 8.290 nan 0.000 0.571 12 K N -0.215 120.149 120.400 -0.060 0.000 2.209 12 K HA 0.009 4.334 4.320 0.008 0.000 0.204 12 K C 2.432 178.958 176.600 -0.123 0.000 1.048 12 K CA 0.957 57.192 56.287 -0.087 0.000 0.940 12 K CB -0.055 32.386 32.500 -0.098 0.000 0.729 12 K HN 0.312 nan 8.250 nan 0.000 0.451 13 V N 1.071 120.851 119.914 -0.224 0.000 2.599 13 V HA -0.110 4.014 4.120 0.008 0.000 0.245 13 V C 1.791 177.845 176.094 -0.067 0.000 1.046 13 V CA 1.185 63.363 62.300 -0.203 0.000 1.065 13 V CB -0.227 31.260 31.823 -0.559 0.000 0.703 13 V HN 0.255 nan 8.190 nan 0.000 0.464 14 E N 1.103 121.275 120.200 -0.046 0.000 2.097 14 E HA -0.207 4.148 4.350 0.008 0.000 0.196 14 E C 2.173 178.785 176.600 0.019 0.000 1.000 14 E CA 1.448 57.853 56.400 0.009 0.000 0.804 14 E CB -0.455 29.259 29.700 0.022 0.000 0.740 14 E HN 0.623 nan 8.360 nan 0.000 0.454 15 G N -0.353 108.446 108.800 -0.002 0.000 2.708 15 G HA2 -0.177 3.787 3.960 0.008 0.000 0.210 15 G HA3 -0.177 3.787 3.960 0.008 0.000 0.210 15 G C 1.054 175.945 174.900 -0.016 0.000 1.141 15 G CA 0.410 45.506 45.100 -0.007 0.000 0.788 15 G HN 0.281 nan 8.290 nan 0.000 0.531 16 C N 0.286 119.592 119.300 0.009 0.000 3.336 16 C HA 0.441 4.906 4.460 0.008 0.000 0.291 16 C C 0.579 175.639 174.990 0.117 0.000 1.363 16 C CA -0.829 58.207 59.018 0.029 0.000 1.737 16 C CB -0.586 27.144 27.740 -0.017 0.000 2.274 16 C HN 0.259 nan 8.230 nan 0.000 0.663 17 M N 2.331 121.992 119.600 0.101 0.000 2.211 17 M HA 0.487 4.971 4.480 0.008 0.000 0.356 17 M C -0.026 176.344 176.300 0.116 0.000 1.216 17 M CA 0.371 55.729 55.300 0.096 0.000 1.134 17 M CB 0.521 33.165 32.600 0.073 0.000 1.564 17 M HN 0.205 nan 8.290 nan 0.000 0.463 18 V N 0.960 120.918 119.914 0.073 0.000 3.167 18 V HA 0.668 4.793 4.120 0.008 0.000 0.310 18 V C -1.074 175.002 176.094 -0.031 0.000 1.207 18 V CA -1.030 61.280 62.300 0.018 0.000 1.059 18 V CB 2.133 33.933 31.823 -0.039 0.000 1.079 18 V HN 0.871 nan 8.190 nan 0.000 0.446 19 Q N 0.293 120.053 119.800 -0.066 0.000 2.312 19 Q HA 0.781 5.126 4.340 0.008 0.000 0.263 19 Q C -1.855 174.092 176.000 -0.089 0.000 0.995 19 Q CA -0.665 55.090 55.803 -0.080 0.000 0.853 19 Q CB 2.224 30.910 28.738 -0.087 0.000 1.300 19 Q HN 0.796 nan 8.270 nan 0.000 0.448 20 V N 2.893 122.758 119.914 -0.080 0.000 2.531 20 V HA 0.519 4.644 4.120 0.008 0.000 0.301 20 V C -0.723 175.350 176.094 -0.035 0.000 1.034 20 V CA -0.550 61.715 62.300 -0.059 0.000 0.865 20 V CB 2.137 33.920 31.823 -0.067 0.000 0.995 20 V HN 0.875 nan 8.190 nan 0.000 0.424 21 T N 3.055 117.603 114.554 -0.010 0.000 2.861 21 T HA 0.482 4.837 4.350 0.008 0.000 0.287 21 T C -1.039 173.652 174.700 -0.015 0.000 1.003 21 T CA -0.411 61.677 62.100 -0.019 0.000 0.977 21 T CB 1.599 70.443 68.868 -0.040 0.000 0.996 21 T HN 0.758 nan 8.240 nan 0.000 0.448 22 C N 3.227 122.497 119.300 -0.051 0.000 2.432 22 C HA 0.750 5.215 4.460 0.008 0.000 0.334 22 C C 1.245 176.161 174.990 -0.122 0.000 1.155 22 C CA 0.956 59.880 59.018 -0.157 0.000 1.335 22 C CB -0.754 26.874 27.740 -0.187 0.000 1.964 22 C HN 1.299 nan 8.230 nan 0.000 0.444 23 G N 5.212 113.931 108.800 -0.134 0.000 2.565 23 G HA2 -0.292 3.672 3.960 0.008 0.000 0.295 23 G HA3 -0.292 3.672 3.960 0.008 0.000 0.295 23 G C 0.815 175.680 174.900 -0.058 0.000 1.165 23 G CA 1.215 46.260 45.100 -0.093 0.000 0.977 23 G HN 1.732 nan 8.290 nan 0.000 0.546 24 T N -2.086 112.445 114.554 -0.038 0.000 3.092 24 T HA 0.507 4.862 4.350 0.008 0.000 0.258 24 T C 0.672 175.368 174.700 -0.008 0.000 1.031 24 T CA 1.217 63.305 62.100 -0.020 0.000 0.925 24 T CB 0.336 69.198 68.868 -0.010 0.000 1.036 24 T HN 0.718 nan 8.240 nan 0.000 0.544 25 T N 2.968 117.516 114.554 -0.010 0.000 2.767 25 T HA 0.537 4.892 4.350 0.008 0.000 0.288 25 T C -0.449 174.245 174.700 -0.010 0.000 0.963 25 T CA -0.208 61.896 62.100 0.008 0.000 1.019 25 T CB 1.331 70.216 68.868 0.028 0.000 0.923 25 T HN 0.221 nan 8.240 nan 0.000 0.468 26 T N 4.567 119.113 114.554 -0.013 0.000 2.876 26 T HA 0.736 5.091 4.350 0.008 0.000 0.289 26 T C -0.903 173.765 174.700 -0.052 0.000 1.014 26 T CA -0.721 61.352 62.100 -0.046 0.000 0.986 26 T CB 1.095 69.919 68.868 -0.074 0.000 1.021 26 T HN 0.484 nan 8.240 nan 0.000 0.458 27 L N 0.307 121.485 121.223 -0.074 0.000 2.828 27 L HA 0.705 5.050 4.340 0.008 0.000 0.264 27 L C -0.869 175.953 176.870 -0.080 0.000 1.106 27 L CA -1.198 53.600 54.840 -0.070 0.000 0.955 27 L CB 0.542 42.544 42.059 -0.094 0.000 1.558 27 L HN 0.327 nan 8.230 nan 0.000 0.386 28 N N -0.318 118.349 118.700 -0.055 0.000 2.508 28 N HA 0.694 5.439 4.740 0.008 0.000 0.285 28 N C -0.475 174.996 175.510 -0.064 0.000 1.144 28 N CA 0.141 53.168 53.050 -0.039 0.000 0.978 28 N CB 1.801 40.299 38.487 0.019 0.000 1.180 28 N HN 0.987 nan 8.380 nan 0.000 0.484 29 G N -0.146 108.625 108.800 -0.047 0.000 2.605 29 G HA2 0.560 4.525 3.960 0.008 0.000 0.296 29 G HA3 0.560 4.525 3.960 0.008 0.000 0.296 29 G C -1.576 173.321 174.900 -0.004 0.000 1.304 29 G CA -0.412 44.657 45.100 -0.051 0.000 0.941 29 G HN 0.376 nan 8.290 nan 0.000 0.475 30 L N 0.633 121.864 121.223 0.014 0.000 2.319 30 L HA 0.715 5.059 4.340 0.008 0.000 0.281 30 L C -1.504 175.464 176.870 0.163 0.000 1.005 30 L CA -0.945 53.903 54.840 0.013 0.000 0.828 30 L CB 1.383 43.340 42.059 -0.170 0.000 1.227 30 L HN 0.573 nan 8.230 nan 0.000 0.415 31 W N 7.971 129.232 121.300 -0.065 0.000 2.278 31 W HA 0.612 5.277 4.660 0.008 0.000 0.317 31 W C -1.911 174.575 176.519 -0.056 0.000 1.030 31 W CA -1.380 55.936 57.345 -0.048 0.000 1.334 31 W CB 0.694 30.124 29.460 -0.050 0.000 1.215 31 W HN 0.361 nan 8.180 nan 0.000 0.405 32 L N 8.295 129.568 121.223 0.084 0.000 2.349 32 L HA 0.297 4.641 4.340 0.008 0.000 0.278 32 L C 0.515 177.362 176.870 -0.038 0.000 0.996 32 L CA -0.796 53.963 54.840 -0.135 0.000 0.825 32 L CB 1.656 43.548 42.059 -0.278 0.000 1.243 32 L HN 0.437 nan 8.230 nan 0.000 0.412 33 D N 1.925 122.234 120.400 -0.150 0.000 3.927 33 D HA -0.287 4.358 4.640 0.008 0.000 0.142 33 D C 0.495 176.835 176.300 0.066 0.000 0.830 33 D CA 2.169 56.140 54.000 -0.048 0.000 1.091 33 D CB -0.323 40.511 40.800 0.058 0.000 0.495 33 D HN 0.946 nan 8.370 nan 0.000 0.489 34 D N 0.594 121.082 120.400 0.146 0.000 2.424 34 D HA 0.161 4.805 4.640 0.008 0.000 0.220 34 D C -0.277 176.123 176.300 0.168 0.000 1.150 34 D CA 0.129 54.262 54.000 0.222 0.000 0.831 34 D CB 0.050 40.923 40.800 0.121 0.000 0.981 34 D HN 0.158 nan 8.370 nan 0.000 0.500 35 T N -0.290 114.363 114.554 0.164 0.000 2.876 35 T HA 0.517 4.872 4.350 0.008 0.000 0.289 35 T C -0.587 174.084 174.700 -0.049 0.000 1.014 35 T CA -0.630 61.439 62.100 -0.051 0.000 0.986 35 T CB 2.579 71.316 68.868 -0.217 0.000 1.021 35 T HN -0.155 nan 8.240 nan 0.000 0.458 36 V N 3.225 122.986 119.914 -0.254 0.000 2.448 36 V HA 0.465 4.589 4.120 0.008 0.000 0.295 36 V C -1.324 174.543 176.094 -0.379 0.000 1.025 36 V CA -0.873 61.311 62.300 -0.193 0.000 0.859 36 V CB 1.000 32.696 31.823 -0.212 0.000 0.988 36 V HN 0.823 nan 8.190 nan 0.000 0.431 37 Y N 3.804 124.043 120.300 -0.101 0.000 2.341 37 Y HA 0.697 5.252 4.550 0.008 0.000 0.337 37 Y C 0.454 176.244 175.900 -0.184 0.000 1.014 37 Y CA -0.592 57.421 58.100 -0.145 0.000 1.111 37 Y CB 1.763 40.122 38.460 -0.169 0.000 1.194 37 Y HN 0.868 nan 8.280 nan 0.000 0.462 38 C N 1.370 120.622 119.300 -0.080 0.000 3.318 38 C HA 0.676 5.140 4.460 0.008 0.000 0.322 38 C C -3.073 171.775 174.990 -0.237 0.000 1.398 38 C CA -2.861 56.055 59.018 -0.170 0.000 1.339 38 C CB 1.748 29.383 27.740 -0.176 0.000 1.668 38 C HN 0.496 nan 8.230 nan 0.000 0.462 39 P HA 0.236 nan 4.420 nan 0.000 0.268 39 P C 0.718 177.847 177.300 -0.285 0.000 1.204 39 P CA 0.055 62.842 63.100 -0.521 0.000 0.768 39 P CB 0.468 31.602 31.700 -0.944 0.000 0.842 40 R N 4.013 124.442 120.500 -0.118 0.000 2.237 40 R HA -0.147 4.197 4.340 0.008 0.000 0.219 40 R C 1.533 177.897 176.300 0.106 0.000 1.080 40 R CA 1.197 57.266 56.100 -0.051 0.000 0.995 40 R CB -0.916 29.298 30.300 -0.143 0.000 0.875 40 R HN 0.622 nan 8.270 nan 0.000 0.462 41 H N 0.265 119.406 119.070 0.118 0.000 2.562 41 H HA 0.046 4.606 4.556 0.008 0.000 0.272 41 H C 1.498 176.920 175.328 0.156 0.000 1.019 41 H CA 0.632 56.843 56.048 0.271 0.000 1.160 41 H CB 0.101 30.016 29.762 0.255 0.000 1.334 41 H HN 0.155 nan 8.280 nan 0.000 0.611 42 V N 2.378 122.252 119.914 -0.067 0.000 2.626 42 V HA -0.185 3.940 4.120 0.008 0.000 0.252 42 V C 2.341 178.485 176.094 0.082 0.000 1.067 42 V CA 1.413 63.696 62.300 -0.028 0.000 1.081 42 V CB -0.621 31.177 31.823 -0.042 0.000 0.686 42 V HN 0.640 nan 8.190 nan 0.000 0.468 43 I N -1.842 118.818 120.570 0.150 0.000 3.444 43 I HA 0.123 4.297 4.170 0.008 0.000 0.287 43 I C 0.534 176.693 176.117 0.070 0.000 1.302 43 I CA -0.099 61.262 61.300 0.102 0.000 1.368 43 I CB -0.932 37.157 38.000 0.149 0.000 1.048 43 I HN 0.207 nan 8.210 nan 0.000 0.487 44 C N 2.142 121.516 119.300 0.124 0.000 2.376 44 C HA 0.570 5.035 4.460 0.008 0.000 0.335 44 C C 1.139 176.167 174.990 0.064 0.000 1.229 44 C CA -0.409 58.654 59.018 0.075 0.000 1.867 44 C CB 1.215 29.023 27.740 0.113 0.000 2.319 44 C HN 0.557 nan 8.230 nan 0.000 0.515 45 T N -0.091 114.474 114.554 0.018 0.000 2.847 45 T HA 0.490 4.845 4.350 0.008 0.000 0.279 45 T C 1.185 175.896 174.700 0.019 0.000 0.984 45 T CA 0.042 62.152 62.100 0.016 0.000 0.988 45 T CB 1.070 69.935 68.868 -0.006 0.000 1.040 45 T HN 0.810 nan 8.240 nan 0.000 0.528 46 A N 0.769 123.601 122.820 0.019 0.000 1.948 46 A HA -0.164 4.161 4.320 0.008 0.000 0.220 46 A C 2.141 179.724 177.584 -0.003 0.000 1.177 46 A CA 2.032 54.076 52.037 0.012 0.000 0.636 46 A CB -1.115 17.893 19.000 0.014 0.000 0.815 46 A HN 0.989 nan 8.150 nan 0.000 0.449 47 E N 0.191 120.387 120.200 -0.008 0.000 2.038 47 E HA -0.215 4.139 4.350 0.008 0.000 0.195 47 E C 1.503 178.086 176.600 -0.029 0.000 1.000 47 E CA 1.195 57.584 56.400 -0.017 0.000 0.803 47 E CB -0.438 29.251 29.700 -0.018 0.000 0.750 47 E HN 0.561 nan 8.360 nan 0.000 0.448 48 D N 0.754 121.131 120.400 -0.037 0.000 2.133 48 D HA -0.168 4.477 4.640 0.008 0.000 0.195 48 D C 1.865 178.121 176.300 -0.072 0.000 0.997 48 D CA 1.081 55.041 54.000 -0.067 0.000 0.840 48 D CB -0.167 40.583 40.800 -0.083 0.000 0.947 48 D HN 0.154 nan 8.370 nan 0.000 0.452 49 M N 0.390 119.968 119.600 -0.037 0.000 2.435 49 M HA -0.099 4.386 4.480 0.008 0.000 0.262 49 M C 2.215 178.500 176.300 -0.024 0.000 1.065 49 M CA 0.607 55.894 55.300 -0.022 0.000 1.076 49 M CB -0.820 31.770 32.600 -0.018 0.000 1.403 49 M HN 0.108 nan 8.290 nan 0.000 0.454 50 L N -0.704 120.502 121.223 -0.030 0.000 2.109 50 L HA -0.118 4.227 4.340 0.008 0.000 0.207 50 L C 0.797 177.652 176.870 -0.026 0.000 1.086 50 L CA 0.944 55.769 54.840 -0.024 0.000 0.760 50 L CB -0.402 41.644 42.059 -0.022 0.000 0.910 50 L HN 0.379 nan 8.230 nan 0.000 0.437 51 N N -0.628 118.047 118.700 -0.041 0.000 2.725 51 N HA 0.131 4.876 4.740 0.008 0.000 0.225 51 N C -2.661 172.801 175.510 -0.081 0.000 1.465 51 N CA -0.873 52.151 53.050 -0.043 0.000 0.830 51 N CB 0.645 39.113 38.487 -0.032 0.000 1.460 51 N HN -0.114 nan 8.380 nan 0.000 0.538 52 P HA 0.218 nan 4.420 nan 0.000 0.279 52 P C -1.032 176.104 177.300 -0.274 0.000 1.239 52 P CA -0.225 62.699 63.100 -0.293 0.000 0.789 52 P CB 0.964 32.326 31.700 -0.563 0.000 0.933 53 N N 2.377 120.924 118.700 -0.254 0.000 2.564 53 N HA 0.090 4.835 4.740 0.008 0.000 0.248 53 N C 0.458 175.881 175.510 -0.144 0.000 0.986 53 N CA -0.384 52.596 53.050 -0.117 0.000 0.921 53 N CB 0.446 38.906 38.487 -0.045 0.000 1.136 53 N HN 0.246 nan 8.380 nan 0.000 0.509 54 Y N 2.112 122.437 120.300 0.042 0.000 2.274 54 Y HA -0.163 4.391 4.550 0.008 0.000 0.290 54 Y C 1.756 177.686 175.900 0.050 0.000 1.145 54 Y CA 1.168 59.301 58.100 0.054 0.000 1.203 54 Y CB 0.325 38.826 38.460 0.069 0.000 0.984 54 Y HN 0.539 nan 8.280 nan 0.000 0.533 55 E N 0.023 120.324 120.200 0.168 0.000 2.051 55 E HA -0.206 4.149 4.350 0.008 0.000 0.192 55 E C 1.728 178.372 176.600 0.073 0.000 0.991 55 E CA 1.611 58.079 56.400 0.112 0.000 0.799 55 E CB -0.339 29.410 29.700 0.082 0.000 0.748 55 E HN 0.421 nan 8.360 nan 0.000 0.449 56 D N -0.516 119.908 120.400 0.039 0.000 2.144 56 D HA -0.067 4.578 4.640 0.008 0.000 0.200 56 D C 1.668 177.971 176.300 0.005 0.000 0.978 56 D CA 0.704 54.712 54.000 0.013 0.000 0.833 56 D CB 0.083 40.878 40.800 -0.008 0.000 0.961 56 D HN 0.074 nan 8.370 nan 0.000 0.470 57 L N -0.244 120.975 121.223 -0.007 0.000 2.072 57 L HA -0.062 4.282 4.340 0.008 0.000 0.205 57 L C 2.229 179.117 176.870 0.030 0.000 1.079 57 L CA 0.378 55.209 54.840 -0.017 0.000 0.752 57 L CB -0.309 41.713 42.059 -0.062 0.000 0.906 57 L HN 0.186 nan 8.230 nan 0.000 0.436 58 L N -0.206 121.073 121.223 0.092 0.000 2.109 58 L HA -0.135 4.210 4.340 0.008 0.000 0.207 58 L C 2.221 179.163 176.870 0.120 0.000 1.086 58 L CA 1.396 56.319 54.840 0.137 0.000 0.760 58 L CB -0.332 41.848 42.059 0.201 0.000 0.910 58 L HN 0.094 nan 8.230 nan 0.000 0.437 59 I N -0.276 120.348 120.570 0.091 0.000 2.567 59 I HA -0.228 3.947 4.170 0.008 0.000 0.257 59 I C 2.205 178.350 176.117 0.048 0.000 1.184 59 I CA 1.296 62.644 61.300 0.080 0.000 1.451 59 I CB -0.347 37.685 38.000 0.053 0.000 1.089 59 I HN 0.232 nan 8.210 nan 0.000 0.441 60 R N 0.189 120.698 120.500 0.014 0.000 2.313 60 R HA 0.080 4.424 4.340 0.008 0.000 0.199 60 R C 0.113 176.370 176.300 -0.071 0.000 0.958 60 R CA 0.182 56.267 56.100 -0.025 0.000 1.047 60 R CB 0.005 30.282 30.300 -0.038 0.000 0.955 60 R HN 0.104 nan 8.270 nan 0.000 0.481 61 K N 0.854 121.211 120.400 -0.072 0.000 2.156 61 K HA 0.292 4.616 4.320 0.008 0.000 0.250 61 K C 0.159 176.658 176.600 -0.168 0.000 0.955 61 K CA -0.355 55.811 56.287 -0.201 0.000 0.855 61 K CB 1.940 34.264 32.500 -0.292 0.000 1.101 61 K HN -0.024 nan 8.250 nan 0.000 0.434 62 S N 0.035 115.543 115.700 -0.320 0.000 2.726 62 S HA 0.333 4.808 4.470 0.008 0.000 0.308 62 S C 0.712 175.172 174.600 -0.234 0.000 1.115 62 S CA -0.700 57.356 58.200 -0.240 0.000 0.965 62 S CB 1.046 63.936 63.200 -0.517 0.000 1.145 62 S HN 0.418 nan 8.310 nan 0.000 0.532 63 N N 1.333 120.051 118.700 0.031 0.000 2.166 63 N HA -0.130 4.615 4.740 0.008 0.000 0.186 63 N C 1.403 176.994 175.510 0.135 0.000 1.019 63 N CA 1.976 55.124 53.050 0.163 0.000 0.856 63 N CB -0.905 37.721 38.487 0.232 0.000 0.993 63 N HN 0.952 nan 8.380 nan 0.000 0.426 64 H N -1.809 117.281 119.070 0.034 0.000 2.556 64 H HA 0.343 4.904 4.556 0.008 0.000 0.268 64 H C 1.342 176.619 175.328 -0.085 0.000 0.996 64 H CA 0.378 56.420 56.048 -0.009 0.000 1.157 64 H CB -0.051 29.701 29.762 -0.016 0.000 1.355 64 H HN -0.062 nan 8.280 nan 0.000 0.597 65 S N -0.072 115.395 115.700 -0.389 0.000 2.489 65 S HA 0.070 4.545 4.470 0.008 0.000 0.228 65 S C -0.221 174.045 174.600 -0.557 0.000 0.995 65 S CA 0.099 57.985 58.200 -0.524 0.000 0.934 65 S CB -0.086 62.647 63.200 -0.777 0.000 0.771 65 S HN 0.275 nan 8.310 nan 0.000 0.522 66 F N 2.082 121.939 119.950 -0.154 0.000 2.415 66 F HA 0.491 5.023 4.527 0.008 0.000 0.348 66 F C -0.153 175.586 175.800 -0.102 0.000 1.119 66 F CA -1.317 56.603 58.000 -0.132 0.000 1.069 66 F CB 0.906 39.814 39.000 -0.154 0.000 1.124 66 F HN -0.061 nan 8.300 nan 0.000 0.472 67 L N 2.563 123.824 121.223 0.063 0.000 2.294 67 L HA 0.845 5.189 4.340 0.008 0.000 0.283 67 L C -1.244 175.611 176.870 -0.026 0.000 1.015 67 L CA -0.811 54.030 54.840 0.003 0.000 0.831 67 L CB 1.158 43.203 42.059 -0.024 0.000 1.217 67 L HN 0.267 nan 8.230 nan 0.000 0.420 68 V N 3.728 123.599 119.914 -0.072 0.000 2.427 68 V HA 0.480 4.605 4.120 0.008 0.000 0.286 68 V C -0.095 175.900 176.094 -0.165 0.000 1.034 68 V CA -0.219 61.996 62.300 -0.142 0.000 0.893 68 V CB 1.528 33.215 31.823 -0.227 0.000 0.982 68 V HN 0.877 nan 8.190 nan 0.000 0.452 69 Q N 2.685 122.394 119.800 -0.153 0.000 2.323 69 Q HA 0.741 5.086 4.340 0.008 0.000 0.271 69 Q C -0.732 175.191 176.000 -0.128 0.000 1.048 69 Q CA -0.653 55.070 55.803 -0.134 0.000 0.792 69 Q CB 2.607 31.296 28.738 -0.083 0.000 1.280 69 Q HN 0.857 nan 8.270 nan 0.000 0.441 70 A N 2.040 124.787 122.820 -0.122 0.000 2.322 70 A HA 0.740 5.065 4.320 0.008 0.000 0.327 70 A C 0.711 178.302 177.584 0.010 0.000 1.394 70 A CA 0.438 52.457 52.037 -0.029 0.000 0.921 70 A CB -0.156 18.851 19.000 0.011 0.000 1.153 70 A HN 0.945 nan 8.150 nan 0.000 0.523 71 G N 2.580 111.391 108.800 0.018 0.000 2.536 71 G HA2 -0.317 3.647 3.960 0.008 0.000 0.280 71 G HA3 -0.317 3.647 3.960 0.008 0.000 0.280 71 G C 0.593 175.492 174.900 -0.001 0.000 1.152 71 G CA 0.436 45.547 45.100 0.019 0.000 0.970 71 G HN 0.725 nan 8.290 nan 0.000 0.549 72 N N 0.501 119.202 118.700 0.003 0.000 2.230 72 N HA 0.243 4.987 4.740 0.008 0.000 0.202 72 N C 0.194 175.695 175.510 -0.014 0.000 1.119 72 N CA 0.650 53.696 53.050 -0.006 0.000 0.851 72 N CB 1.170 39.658 38.487 0.002 0.000 0.990 72 N HN 0.396 nan 8.380 nan 0.000 0.497 73 V N 1.712 121.616 119.914 -0.017 0.000 2.370 73 V HA 0.166 4.291 4.120 0.008 0.000 0.279 73 V C 0.473 176.529 176.094 -0.065 0.000 1.029 73 V CA -0.796 61.488 62.300 -0.028 0.000 0.870 73 V CB 1.736 33.554 31.823 -0.008 0.000 0.984 73 V HN 0.129 nan 8.190 nan 0.000 0.451 74 Q N 4.723 124.484 119.800 -0.064 0.000 2.314 74 Q HA 0.478 4.823 4.340 0.008 0.000 0.258 74 Q C -1.279 174.650 176.000 -0.120 0.000 0.954 74 Q CA -0.336 55.414 55.803 -0.088 0.000 0.890 74 Q CB 0.885 29.587 28.738 -0.060 0.000 1.210 74 Q HN 0.716 nan 8.270 nan 0.000 0.410 75 L N 4.343 125.455 121.223 -0.185 0.000 2.287 75 L HA 0.503 4.848 4.340 0.008 0.000 0.287 75 L C 0.042 176.818 176.870 -0.157 0.000 1.022 75 L CA -0.756 53.945 54.840 -0.232 0.000 0.814 75 L CB 1.407 43.186 42.059 -0.468 0.000 1.217 75 L HN 0.656 nan 8.230 nan 0.000 0.420 76 R N 2.508 122.949 120.500 -0.099 0.000 2.401 76 R HA 0.314 4.658 4.340 0.008 0.000 0.299 76 R C -0.878 175.392 176.300 -0.051 0.000 1.064 76 R CA -0.446 55.622 56.100 -0.053 0.000 1.000 76 R CB 0.835 31.120 30.300 -0.026 0.000 0.973 76 R HN 0.433 nan 8.270 nan 0.000 0.438 77 V N 7.947 127.848 119.914 -0.021 0.000 2.455 77 V HA 0.082 4.207 4.120 0.008 0.000 0.273 77 V C 1.150 177.264 176.094 0.033 0.000 1.045 77 V CA -0.007 62.285 62.300 -0.014 0.000 0.976 77 V CB 0.999 32.833 31.823 0.017 0.000 0.993 77 V HN 0.820 nan 8.190 nan 0.000 0.475 78 I N 1.760 122.341 120.570 0.018 0.000 4.009 78 I HA 0.745 4.920 4.170 0.008 0.000 0.331 78 I C 0.558 176.701 176.117 0.043 0.000 1.462 78 I CA -0.090 61.233 61.300 0.038 0.000 1.117 78 I CB 0.616 38.627 38.000 0.019 0.000 1.091 78 I HN 0.621 nan 8.210 nan 0.000 0.410 79 G N 1.545 110.375 108.800 0.051 0.000 2.519 79 G HA2 0.502 4.466 3.960 0.008 0.000 0.292 79 G HA3 0.502 4.466 3.960 0.008 0.000 0.292 79 G C -1.727 173.197 174.900 0.041 0.000 1.507 79 G CA -0.501 44.615 45.100 0.026 0.000 0.806 79 G HN 0.486 nan 8.290 nan 0.000 0.523 80 H N -1.686 117.327 119.070 -0.096 0.000 3.064 80 H HA 0.850 5.411 4.556 0.008 0.000 0.352 80 H C -0.837 174.428 175.328 -0.104 0.000 1.260 80 H CA -0.481 55.467 56.048 -0.167 0.000 1.160 80 H CB 1.561 31.183 29.762 -0.234 0.000 1.879 80 H HN 1.366 nan 8.280 nan 0.000 0.544 81 S N 2.134 117.789 115.700 -0.075 0.000 2.567 81 S HA 0.477 4.952 4.470 0.008 0.000 0.270 81 S C -0.885 173.699 174.600 -0.028 0.000 1.152 81 S CA -1.078 57.081 58.200 -0.069 0.000 0.835 81 S CB 2.433 65.582 63.200 -0.086 0.000 1.115 81 S HN 0.810 nan 8.310 nan 0.000 0.459 82 M N 2.023 121.623 119.600 0.001 0.000 2.336 82 M HA 0.514 4.999 4.480 0.008 0.000 0.342 82 M C -1.064 175.234 176.300 -0.004 0.000 1.128 82 M CA -0.242 55.060 55.300 0.003 0.000 1.016 82 M CB 1.668 34.290 32.600 0.037 0.000 1.665 82 M HN 0.896 nan 8.290 nan 0.000 0.445 83 Q N 5.137 124.932 119.800 -0.009 0.000 2.394 83 Q HA 0.306 4.651 4.340 0.008 0.000 0.261 83 Q C -0.581 175.404 176.000 -0.025 0.000 1.023 83 Q CA -0.488 55.314 55.803 -0.001 0.000 0.720 83 Q CB 0.748 29.503 28.738 0.029 0.000 1.241 83 Q HN 1.089 nan 8.270 nan 0.000 0.483 84 N N 1.482 120.165 118.700 -0.028 0.000 1.293 84 N HA -0.282 4.463 4.740 0.008 0.000 0.140 84 N C 0.091 175.556 175.510 -0.076 0.000 0.753 84 N CA 1.915 54.937 53.050 -0.046 0.000 0.979 84 N CB -1.266 37.183 38.487 -0.064 0.000 1.228 84 N HN 0.712 nan 8.380 nan 0.000 0.509 85 C N 1.764 121.000 119.300 -0.108 0.000 2.693 85 C HA 0.464 4.929 4.460 0.008 0.000 0.286 85 C C 0.914 175.871 174.990 -0.056 0.000 1.277 85 C CA -0.431 58.509 59.018 -0.130 0.000 1.705 85 C CB -1.555 26.090 27.740 -0.159 0.000 1.879 85 C HN 0.166 nan 8.230 nan 0.000 0.607 86 L N 0.578 121.766 121.223 -0.058 0.000 2.330 86 L HA 0.564 4.909 4.340 0.008 0.000 0.271 86 L C -0.334 176.505 176.870 -0.052 0.000 1.013 86 L CA -0.498 54.320 54.840 -0.036 0.000 0.816 86 L CB 1.365 43.417 42.059 -0.012 0.000 1.287 86 L HN 0.033 nan 8.230 nan 0.000 0.435 87 L N 2.338 123.511 121.223 -0.084 0.000 2.317 87 L HA 0.507 4.851 4.340 0.008 0.000 0.281 87 L C -0.400 176.363 176.870 -0.179 0.000 1.024 87 L CA -0.618 54.147 54.840 -0.126 0.000 0.810 87 L CB 1.697 43.649 42.059 -0.179 0.000 1.240 87 L HN 0.561 nan 8.230 nan 0.000 0.427 88 R N 4.549 124.927 120.500 -0.205 0.000 2.310 88 R HA 0.599 4.943 4.340 0.008 0.000 0.324 88 R C -1.291 174.822 176.300 -0.311 0.000 0.955 88 R CA -0.543 55.364 56.100 -0.321 0.000 0.830 88 R CB 1.468 31.622 30.300 -0.243 0.000 1.154 88 R HN 0.471 nan 8.270 nan 0.000 0.458 89 L N 3.029 124.032 121.223 -0.367 0.000 2.305 89 L HA 0.464 4.809 4.340 0.008 0.000 0.284 89 L C -0.028 176.703 176.870 -0.232 0.000 1.013 89 L CA -0.747 53.907 54.840 -0.310 0.000 0.819 89 L CB 1.687 43.513 42.059 -0.388 0.000 1.227 89 L HN 0.401 nan 8.230 nan 0.000 0.417 90 K N 3.193 123.503 120.400 -0.150 0.000 2.205 90 K HA 0.573 4.898 4.320 0.008 0.000 0.279 90 K C -0.623 175.929 176.600 -0.080 0.000 1.027 90 K CA -0.544 55.687 56.287 -0.094 0.000 0.932 90 K CB 1.279 33.745 32.500 -0.056 0.000 1.032 90 K HN 0.477 nan 8.250 nan 0.000 0.466 91 V N 0.523 120.401 119.914 -0.060 0.000 3.019 91 V HA 0.314 4.438 4.120 0.008 0.000 0.317 91 V C 0.396 176.486 176.094 -0.007 0.000 1.094 91 V CA -0.692 61.563 62.300 -0.075 0.000 1.000 91 V CB 1.692 33.398 31.823 -0.195 0.000 1.060 91 V HN 0.934 nan 8.190 nan 0.000 0.443 92 D N -0.166 120.226 120.400 -0.012 0.000 2.336 92 D HA 0.078 4.723 4.640 0.008 0.000 0.229 92 D C 0.432 176.766 176.300 0.056 0.000 1.061 92 D CA 0.301 54.313 54.000 0.020 0.000 0.875 92 D CB -0.078 40.726 40.800 0.007 0.000 0.904 92 D HN 0.713 nan 8.370 nan 0.000 0.525 93 T N -1.077 113.540 114.554 0.103 0.000 2.903 93 T HA 0.431 4.785 4.350 0.008 0.000 0.299 93 T C -0.826 174.088 174.700 0.356 0.000 1.093 93 T CA -0.829 61.386 62.100 0.191 0.000 1.002 93 T CB 2.056 71.047 68.868 0.205 0.000 1.127 93 T HN -0.051 nan 8.240 nan 0.000 0.488 94 S N 1.147 117.007 115.700 0.266 0.000 2.578 94 S HA 0.444 4.919 4.470 0.008 0.000 0.283 94 S C -0.237 174.345 174.600 -0.031 0.000 1.195 94 S CA -0.715 57.589 58.200 0.173 0.000 1.050 94 S CB 0.437 63.667 63.200 0.051 0.000 1.012 94 S HN 0.642 nan 8.310 nan 0.000 0.511 95 N N 3.854 122.210 118.700 -0.574 0.000 2.415 95 N HA 0.313 5.057 4.740 0.008 0.000 0.246 95 N C -1.512 173.682 175.510 -0.526 0.000 1.078 95 N CA -2.160 50.187 53.050 -1.171 0.000 0.942 95 N CB 1.263 38.508 38.487 -2.069 0.000 1.140 95 N HN 0.365 nan 8.380 nan 0.000 0.501 96 P HA -0.068 nan 4.420 nan 0.000 0.234 96 P C 0.028 177.231 177.300 -0.162 0.000 1.167 96 P CA 0.970 63.967 63.100 -0.173 0.000 0.763 96 P CB 0.343 31.986 31.700 -0.096 0.000 0.835 97 K N -0.555 119.711 120.400 -0.223 0.000 2.404 97 K HA 0.116 4.441 4.320 0.008 0.000 0.194 97 K C 0.318 176.831 176.600 -0.146 0.000 1.023 97 K CA 0.033 56.229 56.287 -0.152 0.000 1.094 97 K CB -0.154 32.266 32.500 -0.135 0.000 0.841 97 K HN 0.047 nan 8.250 nan 0.000 0.523 98 T N 4.739 119.178 114.554 -0.191 0.000 2.831 98 T HA 0.025 4.380 4.350 0.008 0.000 0.291 98 T C -1.816 172.879 174.700 -0.009 0.000 0.981 98 T CA -0.694 61.334 62.100 -0.120 0.000 1.174 98 T CB 0.395 69.193 68.868 -0.117 0.000 0.929 98 T HN 0.187 nan 8.240 nan 0.000 0.532 99 P HA 0.332 nan 4.420 nan 0.000 0.284 99 P C -0.515 176.881 177.300 0.161 0.000 1.292 99 P CA -0.892 62.248 63.100 0.067 0.000 0.800 99 P CB 1.023 32.744 31.700 0.035 0.000 1.188 100 K N 0.296 120.751 120.400 0.091 0.000 2.350 100 K HA 0.254 4.578 4.320 0.008 0.000 0.279 100 K C -0.162 176.517 176.600 0.132 0.000 1.027 100 K CA 0.358 56.680 56.287 0.058 0.000 0.969 100 K CB -0.035 32.465 32.500 -0.000 0.000 0.954 100 K HN 0.540 nan 8.250 nan 0.000 0.474 101 Y N -0.992 119.296 120.300 -0.019 0.000 2.705 101 Y HA 0.609 5.164 4.550 0.008 0.000 0.332 101 Y C -1.329 174.559 175.900 -0.021 0.000 1.221 101 Y CA -1.386 56.717 58.100 0.005 0.000 1.059 101 Y CB 1.514 40.090 38.460 0.193 0.000 1.298 101 Y HN 0.333 nan 8.280 nan 0.000 0.459 102 K N 1.080 121.572 120.400 0.155 0.000 2.536 102 K HA 0.502 4.827 4.320 0.008 0.000 0.269 102 K C -2.061 174.806 176.600 0.445 0.000 0.965 102 K CA -0.771 55.547 56.287 0.050 0.000 0.860 102 K CB 2.855 35.365 32.500 0.016 0.000 1.423 102 K HN 0.674 nan 8.250 nan 0.000 0.438 103 F N 2.077 122.132 119.950 0.175 0.000 2.427 103 F HA 0.470 5.001 4.527 0.007 0.000 0.346 103 F C 0.141 175.991 175.800 0.083 0.000 1.120 103 F CA -1.169 56.922 58.000 0.152 0.000 1.033 103 F CB 1.870 40.916 39.000 0.077 0.000 1.126 103 F HN 0.147 nan 8.300 nan 0.000 0.462 104 V N 1.663 121.733 119.914 0.260 0.000 2.925 104 V HA 0.608 4.733 4.120 0.008 0.000 0.311 104 V C -1.055 175.121 176.094 0.137 0.000 1.104 104 V CA -1.144 61.248 62.300 0.154 0.000 0.954 104 V CB 2.022 33.911 31.823 0.110 0.000 1.022 104 V HN 0.863 nan 8.190 nan 0.000 0.427 105 R N 3.567 124.142 120.500 0.125 0.000 2.255 105 R HA 0.710 5.055 4.340 0.008 0.000 0.326 105 R C -0.225 176.210 176.300 0.226 0.000 0.986 105 R CA -0.643 55.564 56.100 0.179 0.000 0.847 105 R CB 1.174 31.522 30.300 0.080 0.000 1.111 105 R HN 0.968 nan 8.270 nan 0.000 0.452 106 I N 0.150 120.898 120.570 0.297 0.000 2.834 106 I HA 0.339 4.514 4.170 0.008 0.000 0.305 106 I C -0.240 176.008 176.117 0.219 0.000 1.008 106 I CA -0.998 60.407 61.300 0.175 0.000 1.273 106 I CB 1.215 39.254 38.000 0.066 0.000 1.432 106 I HN 0.374 nan 8.210 nan 0.000 0.557 107 Q N 2.166 122.052 119.800 0.144 0.000 2.214 107 Q HA 0.481 4.825 4.340 0.008 0.000 0.251 107 Q C -2.395 173.656 176.000 0.086 0.000 0.936 107 Q CA -1.786 54.104 55.803 0.144 0.000 0.894 107 Q CB 1.122 29.930 28.738 0.116 0.000 1.252 107 Q HN 0.443 nan 8.270 nan 0.000 0.448 108 P HA 0.038 nan 4.420 nan 0.000 0.266 108 P C 0.518 177.805 177.300 -0.022 0.000 1.195 108 P CA 1.017 64.085 63.100 -0.054 0.000 0.768 108 P CB 0.429 32.013 31.700 -0.193 0.000 0.838 109 G N 0.578 109.355 108.800 -0.039 0.000 2.213 109 G HA2 -0.183 3.782 3.960 0.008 0.000 0.236 109 G HA3 -0.183 3.782 3.960 0.008 0.000 0.236 109 G C 0.172 175.063 174.900 -0.015 0.000 0.991 109 G CA -0.370 44.706 45.100 -0.040 0.000 0.629 109 G HN 0.511 nan 8.290 nan 0.000 0.517 110 Q N 1.172 120.985 119.800 0.022 0.000 2.260 110 Q HA 0.594 4.939 4.340 0.008 0.000 0.238 110 Q C 0.691 176.726 176.000 0.059 0.000 0.948 110 Q CA 0.652 56.487 55.803 0.054 0.000 0.895 110 Q CB 1.374 30.159 28.738 0.078 0.000 1.218 110 Q HN 0.649 nan 8.270 nan 0.000 0.470 111 T N -1.650 112.939 114.554 0.059 0.000 2.950 111 T HA 0.856 5.210 4.350 0.008 0.000 0.288 111 T C -0.341 174.431 174.700 0.120 0.000 1.035 111 T CA -0.677 61.397 62.100 -0.043 0.000 1.028 111 T CB 0.918 69.713 68.868 -0.121 0.000 1.109 111 T HN 0.492 nan 8.240 nan 0.000 0.514 112 F N -2.238 117.638 119.950 -0.122 0.000 2.741 112 F HA 0.732 5.263 4.527 0.007 0.000 0.311 112 F C -0.990 174.646 175.800 -0.274 0.000 1.149 112 F CA -1.285 56.627 58.000 -0.146 0.000 0.930 112 F CB 0.859 39.775 39.000 -0.140 0.000 1.312 112 F HN 0.584 nan 8.300 nan 0.000 0.450 113 S N 0.950 116.492 115.700 -0.263 0.000 2.578 113 S HA 0.771 5.245 4.470 0.008 0.000 0.283 113 S C -0.826 173.473 174.600 -0.503 0.000 1.195 113 S CA -0.717 57.154 58.200 -0.548 0.000 1.050 113 S CB 1.804 64.546 63.200 -0.763 0.000 1.012 113 S HN 0.560 nan 8.310 nan 0.000 0.511 114 V N 3.124 122.727 119.914 -0.518 0.000 2.540 114 V HA 0.417 4.541 4.120 0.008 0.000 0.302 114 V C -0.790 175.146 176.094 -0.264 0.000 1.035 114 V CA -0.756 61.343 62.300 -0.335 0.000 0.873 114 V CB 1.649 33.010 31.823 -0.769 0.000 0.992 114 V HN 0.704 nan 8.190 nan 0.000 0.428 115 L N 5.471 126.785 121.223 0.152 0.000 2.272 115 L HA 0.758 5.103 4.340 0.008 0.000 0.284 115 L C 0.529 177.465 176.870 0.110 0.000 1.045 115 L CA -0.100 54.832 54.840 0.154 0.000 0.842 115 L CB 0.647 42.862 42.059 0.259 0.000 1.224 115 L HN 0.743 nan 8.230 nan 0.000 0.430 116 A N 4.804 127.656 122.820 0.053 0.000 2.454 116 A HA 0.529 4.854 4.320 0.008 0.000 0.260 116 A C -0.191 177.494 177.584 0.169 0.000 1.106 116 A CA -0.210 51.909 52.037 0.137 0.000 0.780 116 A CB -0.221 18.870 19.000 0.153 0.000 1.044 116 A HN 0.813 nan 8.150 nan 0.000 0.498 117 C N 0.960 120.386 119.300 0.209 0.000 2.779 117 C HA 0.749 5.214 4.460 0.008 0.000 0.314 117 C C -0.844 174.305 174.990 0.265 0.000 1.231 117 C CA -0.541 58.596 59.018 0.198 0.000 1.652 117 C CB 1.458 29.288 27.740 0.150 0.000 2.198 117 C HN 0.839 nan 8.230 nan 0.000 0.483 118 Y N 1.971 122.327 120.300 0.093 0.000 2.386 118 Y HA 0.391 4.945 4.550 0.008 0.000 0.334 118 Y C 0.282 176.220 175.900 0.064 0.000 1.002 118 Y CA -0.464 57.686 58.100 0.085 0.000 1.068 118 Y CB 0.707 39.214 38.460 0.079 0.000 1.203 118 Y HN 0.834 nan 8.280 nan 0.000 0.443 119 N N 4.137 122.513 118.700 -0.540 0.000 2.721 119 N HA -0.202 4.543 4.740 0.008 0.000 0.249 119 N C 0.927 176.338 175.510 -0.164 0.000 1.072 119 N CA 1.845 54.634 53.050 -0.434 0.000 0.710 119 N CB -1.214 36.920 38.487 -0.589 0.000 0.993 119 N HN 1.514 nan 8.380 nan 0.000 0.547 120 G N -1.886 106.869 108.800 -0.074 0.000 2.179 120 G HA2 -0.291 3.674 3.960 0.008 0.000 0.260 120 G HA3 -0.291 3.674 3.960 0.008 0.000 0.260 120 G C -0.015 174.903 174.900 0.029 0.000 0.977 120 G CA 0.721 45.813 45.100 -0.013 0.000 0.641 120 G HN 1.011 nan 8.290 nan 0.000 0.533 121 S N 1.053 116.781 115.700 0.048 0.000 2.449 121 S HA 0.703 5.178 4.470 0.008 0.000 0.310 121 S C -2.620 172.047 174.600 0.112 0.000 1.096 121 S CA -1.362 56.886 58.200 0.080 0.000 1.095 121 S CB 1.867 65.120 63.200 0.088 0.000 1.007 121 S HN 0.062 nan 8.310 nan 0.000 0.474 122 P HA 0.158 nan 4.420 nan 0.000 0.271 122 P C 0.116 177.480 177.300 0.106 0.000 1.220 122 P CA -0.117 63.046 63.100 0.105 0.000 0.768 122 P CB 1.084 32.837 31.700 0.087 0.000 0.848 123 S N 2.155 117.923 115.700 0.114 0.000 2.599 123 S HA 0.456 4.930 4.470 0.008 0.000 0.236 123 S C 0.734 175.384 174.600 0.083 0.000 1.077 123 S CA 0.520 58.779 58.200 0.097 0.000 0.906 123 S CB -0.147 63.114 63.200 0.102 0.000 0.804 123 S HN 0.550 nan 8.310 nan 0.000 0.497 124 G N 0.046 108.903 108.800 0.095 0.000 2.576 124 G HA2 0.527 4.491 3.960 0.008 0.000 0.290 124 G HA3 0.527 4.491 3.960 0.008 0.000 0.290 124 G C -2.170 172.785 174.900 0.092 0.000 1.442 124 G CA -0.092 45.063 45.100 0.091 0.000 0.792 124 G HN 0.728 nan 8.290 nan 0.000 0.491 125 V N 0.732 120.695 119.914 0.081 0.000 2.656 125 V HA 0.907 5.032 4.120 0.008 0.000 0.307 125 V C -1.289 174.822 176.094 0.028 0.000 1.051 125 V CA -0.791 61.517 62.300 0.015 0.000 0.893 125 V CB 1.307 33.168 31.823 0.065 0.000 0.999 125 V HN 1.249 nan 8.190 nan 0.000 0.426 126 Y N 2.895 123.123 120.300 -0.121 0.000 2.644 126 Y HA 0.835 5.389 4.550 0.008 0.000 0.338 126 Y C -0.775 174.970 175.900 -0.258 0.000 1.119 126 Y CA -1.347 56.639 58.100 -0.189 0.000 1.060 126 Y CB 1.571 39.895 38.460 -0.227 0.000 1.294 126 Y HN 0.572 nan 8.280 nan 0.000 0.472 127 Q N 1.563 121.311 119.800 -0.086 0.000 2.282 127 Q HA 0.758 5.103 4.340 0.008 0.000 0.260 127 Q C -0.962 174.864 176.000 -0.291 0.000 0.964 127 Q CA -0.354 55.286 55.803 -0.271 0.000 0.880 127 Q CB 1.581 30.147 28.738 -0.287 0.000 1.286 127 Q HN 1.044 nan 8.270 nan 0.000 0.445 128 C N 0.487 119.479 119.300 -0.514 0.000 3.340 128 C HA 1.061 5.525 4.460 0.008 0.000 0.333 128 C C -0.871 173.705 174.990 -0.690 0.000 1.464 128 C CA -0.648 58.048 59.018 -0.537 0.000 1.337 128 C CB 0.950 28.406 27.740 -0.473 0.000 1.740 128 C HN 0.972 nan 8.230 nan 0.000 0.450 129 A N 0.630 123.147 122.820 -0.504 0.000 2.401 129 A HA 0.797 5.122 4.320 0.008 0.000 0.310 129 A C -0.613 176.832 177.584 -0.232 0.000 1.075 129 A CA -0.411 51.410 52.037 -0.360 0.000 0.746 129 A CB 1.278 20.133 19.000 -0.241 0.000 1.277 129 A HN 1.368 nan 8.150 nan 0.000 0.425 130 M N 2.854 122.422 119.600 -0.053 0.000 2.194 130 M HA 0.298 4.783 4.480 0.008 0.000 0.347 130 M C 0.283 176.556 176.300 -0.045 0.000 1.439 130 M CA -0.191 55.124 55.300 0.026 0.000 1.131 130 M CB -0.097 32.529 32.600 0.044 0.000 1.733 130 M HN 0.615 nan 8.290 nan 0.000 0.467 131 R N 5.513 125.992 120.500 -0.034 0.000 2.738 131 R HA 0.195 4.539 4.340 0.008 0.000 0.268 131 R C -1.771 174.472 176.300 -0.095 0.000 1.062 131 R CA -1.957 54.111 56.100 -0.054 0.000 1.158 131 R CB -0.847 29.446 30.300 -0.012 0.000 1.046 131 R HN 0.462 nan 8.270 nan 0.000 0.493 132 P HA -0.132 nan 4.420 nan 0.000 0.218 132 P C 0.514 177.712 177.300 -0.170 0.000 1.146 132 P CA 1.338 64.362 63.100 -0.128 0.000 0.813 132 P CB 0.144 31.805 31.700 -0.066 0.000 0.778 133 N N -1.991 116.678 118.700 -0.051 0.000 2.314 133 N HA -0.094 4.651 4.740 0.008 0.000 0.200 133 N C 0.099 175.756 175.510 0.245 0.000 1.135 133 N CA -0.079 53.013 53.050 0.070 0.000 0.835 133 N CB -1.218 37.341 38.487 0.120 0.000 0.989 133 N HN 0.218 nan 8.380 nan 0.000 0.478 134 H N -1.757 117.431 119.070 0.197 0.000 3.237 134 H HA -0.148 4.412 4.556 0.008 0.000 0.231 134 H C -0.287 175.248 175.328 0.345 0.000 1.148 134 H CA 1.346 57.564 56.048 0.282 0.000 1.155 134 H CB -2.316 27.670 29.762 0.372 0.000 1.210 134 H HN 0.649 nan 8.280 nan 0.000 0.317 135 T N -1.309 113.444 114.554 0.331 0.000 2.936 135 T HA 0.733 5.088 4.350 0.008 0.000 0.282 135 T C 0.724 175.526 174.700 0.170 0.000 1.003 135 T CA -0.941 61.312 62.100 0.256 0.000 1.005 135 T CB 2.463 71.436 68.868 0.174 0.000 1.097 135 T HN 0.203 nan 8.240 nan 0.000 0.532 136 I N 1.427 122.113 120.570 0.194 0.000 2.377 136 I HA 0.359 4.534 4.170 0.008 0.000 0.293 136 I C 1.387 177.605 176.117 0.170 0.000 0.987 136 I CA -0.885 60.501 61.300 0.144 0.000 1.185 136 I CB 1.912 40.034 38.000 0.203 0.000 1.341 136 I HN 0.807 nan 8.210 nan 0.000 0.455 137 K N 3.728 124.156 120.400 0.047 0.000 2.365 137 K HA 0.032 4.356 4.320 0.008 0.000 0.199 137 K C 1.015 177.627 176.600 0.020 0.000 1.045 137 K CA 0.400 56.698 56.287 0.019 0.000 0.962 137 K CB 0.184 32.652 32.500 -0.054 0.000 0.759 137 K HN 0.887 nan 8.250 nan 0.000 0.469 138 G N -0.468 108.328 108.800 -0.007 0.000 2.508 138 G HA2 0.099 4.064 3.960 0.008 0.000 0.278 138 G HA3 0.099 4.064 3.960 0.008 0.000 0.278 138 G C -1.055 173.903 174.900 0.097 0.000 1.389 138 G CA -0.581 44.467 45.100 -0.087 0.000 1.050 138 G HN 0.139 nan 8.290 nan 0.000 0.522 139 S N -1.355 114.322 115.700 -0.037 0.000 2.475 139 S HA 0.625 5.100 4.470 0.008 0.000 0.298 139 S C -0.830 173.679 174.600 -0.151 0.000 1.119 139 S CA -0.702 57.581 58.200 0.139 0.000 1.085 139 S CB 0.391 63.621 63.200 0.050 0.000 1.028 139 S HN 0.250 nan 8.310 nan 0.000 0.489 140 F N 3.064 122.762 119.950 -0.420 0.000 2.370 140 F HA 0.457 4.989 4.527 0.007 0.000 0.319 140 F C 0.465 176.198 175.800 -0.112 0.000 1.129 140 F CA -0.727 57.009 58.000 -0.439 0.000 1.109 140 F CB 0.633 39.190 39.000 -0.738 0.000 1.262 140 F HN 0.312 nan 8.300 nan 0.000 0.534 141 L N 2.160 123.466 121.223 0.139 0.000 2.371 141 L HA 0.115 4.459 4.340 0.008 0.000 0.272 141 L C 0.433 177.422 176.870 0.198 0.000 1.124 141 L CA -0.243 54.671 54.840 0.124 0.000 0.816 141 L CB 0.477 42.597 42.059 0.101 0.000 1.129 141 L HN 0.638 nan 8.230 nan 0.000 0.448 142 N N 1.542 120.314 118.700 0.121 0.000 2.353 142 N HA -0.091 4.654 4.740 0.008 0.000 0.248 142 N C 0.932 176.556 175.510 0.190 0.000 1.240 142 N CA 1.020 54.145 53.050 0.126 0.000 0.862 142 N CB 0.687 39.191 38.487 0.029 0.000 1.086 142 N HN 0.834 nan 8.380 nan 0.000 0.453 143 G N 1.978 110.934 108.800 0.261 0.000 2.203 143 G HA2 -0.309 3.656 3.960 0.008 0.000 0.263 143 G HA3 -0.309 3.656 3.960 0.008 0.000 0.263 143 G C 0.760 175.887 174.900 0.378 0.000 1.012 143 G CA 0.768 46.084 45.100 0.360 0.000 0.749 143 G HN 0.875 nan 8.290 nan 0.000 0.512 144 S N -1.746 114.184 115.700 0.382 0.000 2.603 144 S HA 0.219 4.694 4.470 0.008 0.000 0.220 144 S C 1.299 176.148 174.600 0.414 0.000 0.967 144 S CA 0.372 58.828 58.200 0.426 0.000 0.920 144 S CB -0.142 63.394 63.200 0.561 0.000 0.773 144 S HN 0.743 nan 8.310 nan 0.000 0.529 145 C N 2.403 121.884 119.300 0.302 0.000 2.563 145 C HA 0.478 4.942 4.460 0.008 0.000 0.411 145 C C 1.943 176.949 174.990 0.027 0.000 1.386 145 C CA 0.793 59.872 59.018 0.102 0.000 1.703 145 C CB -0.884 26.878 27.740 0.036 0.000 2.596 145 C HN 0.936 nan 8.230 nan 0.000 0.605 146 G N 2.979 111.741 108.800 -0.063 0.000 2.234 146 G HA2 -0.214 3.751 3.960 0.008 0.000 0.235 146 G HA3 -0.214 3.751 3.960 0.008 0.000 0.235 146 G C 0.273 175.197 174.900 0.040 0.000 0.997 146 G CA 0.203 45.250 45.100 -0.088 0.000 0.623 146 G HN 0.770 nan 8.290 nan 0.000 0.514 147 S N 0.150 115.963 115.700 0.188 0.000 2.573 147 S HA 0.522 4.997 4.470 0.008 0.000 0.277 147 S C 0.637 175.414 174.600 0.295 0.000 1.346 147 S CA 0.252 58.609 58.200 0.262 0.000 1.034 147 S CB 1.757 65.189 63.200 0.388 0.000 0.879 147 S HN 1.607 nan 8.310 nan 0.000 0.528 148 V N -0.194 119.901 119.914 0.303 0.000 2.919 148 V HA 1.019 5.143 4.120 0.008 0.000 0.316 148 V C 0.281 176.700 176.094 0.542 0.000 1.077 148 V CA -0.910 61.609 62.300 0.365 0.000 0.977 148 V CB 1.495 33.477 31.823 0.265 0.000 1.039 148 V HN 0.847 nan 8.190 nan 0.000 0.441 149 G N 1.555 110.682 108.800 0.545 0.000 2.420 149 G HA2 0.849 4.814 3.960 0.008 0.000 0.331 149 G HA3 0.849 4.814 3.960 0.008 0.000 0.331 149 G C -1.216 173.943 174.900 0.431 0.000 1.168 149 G CA -0.612 44.761 45.100 0.456 0.000 0.936 149 G HN 1.546 nan 8.290 nan 0.000 0.479 150 F N -0.841 119.216 119.950 0.180 0.000 2.773 150 F HA 0.631 5.163 4.527 0.008 0.000 0.314 150 F C -1.122 174.683 175.800 0.008 0.000 1.160 150 F CA -1.540 56.459 58.000 -0.001 0.000 0.920 150 F CB 1.364 40.251 39.000 -0.188 0.000 1.323 150 F HN 0.364 nan 8.300 nan 0.000 0.457 151 N N 0.707 119.355 118.700 -0.087 0.000 2.321 151 N HA 0.699 5.444 4.740 0.008 0.000 0.290 151 N C -1.770 173.349 175.510 -0.653 0.000 1.212 151 N CA -0.557 52.215 53.050 -0.464 0.000 0.767 151 N CB 3.012 41.367 38.487 -0.220 0.000 1.494 151 N HN 0.640 nan 8.380 nan 0.000 0.479 152 I N 0.677 120.410 120.570 -1.395 0.000 2.499 152 I HA 0.210 4.384 4.170 0.008 0.000 0.288 152 I C -1.056 174.765 176.117 -0.494 0.000 1.048 152 I CA -0.624 60.253 61.300 -0.705 0.000 1.062 152 I CB 2.188 39.918 38.000 -0.450 0.000 1.238 152 I HN 0.342 nan 8.210 nan 0.000 0.426 153 D N 5.102 125.358 120.400 -0.239 0.000 2.425 153 D HA 0.466 5.111 4.640 0.008 0.000 0.240 153 D C -0.209 176.053 176.300 -0.063 0.000 1.080 153 D CA 0.296 54.187 54.000 -0.182 0.000 0.836 153 D CB 0.815 41.553 40.800 -0.102 0.000 1.125 153 D HN 0.398 nan 8.370 nan 0.000 0.525 154 Y N 1.960 122.284 120.300 0.041 0.000 2.836 154 Y HA -0.363 4.192 4.550 0.007 0.000 0.470 154 Y C 0.946 176.854 175.900 0.015 0.000 1.158 154 Y CA 1.417 59.538 58.100 0.035 0.000 2.671 154 Y CB -1.019 37.455 38.460 0.023 0.000 1.183 154 Y HN 0.534 nan 8.280 nan 0.000 0.621 155 D N -0.713 119.801 120.400 0.189 0.000 2.599 155 D HA 0.235 4.879 4.640 0.008 0.000 0.249 155 D C -0.705 175.616 176.300 0.035 0.000 1.313 155 D CA 0.388 54.436 54.000 0.081 0.000 0.815 155 D CB 0.268 41.111 40.800 0.072 0.000 1.077 155 D HN 0.258 nan 8.370 nan 0.000 0.492 156 C N 1.578 120.895 119.300 0.027 0.000 2.281 156 C HA 0.492 4.957 4.460 0.008 0.000 0.325 156 C C 0.145 175.086 174.990 -0.082 0.000 1.282 156 C CA -0.295 58.718 59.018 -0.010 0.000 1.640 156 C CB 0.120 27.864 27.740 0.007 0.000 2.288 156 C HN -0.044 nan 8.230 nan 0.000 0.507 157 V N 6.806 126.650 119.914 -0.117 0.000 2.406 157 V HA 0.305 4.430 4.120 0.008 0.000 0.272 157 V C 0.523 176.451 176.094 -0.278 0.000 1.043 157 V CA 0.249 62.370 62.300 -0.297 0.000 0.915 157 V CB 1.480 32.965 31.823 -0.563 0.000 0.988 157 V HN 0.962 nan 8.190 nan 0.000 0.466 158 S N 5.802 121.362 115.700 -0.232 0.000 2.434 158 S HA 0.544 5.019 4.470 0.008 0.000 0.318 158 S C -0.429 174.140 174.600 -0.052 0.000 1.062 158 S CA -0.327 57.832 58.200 -0.069 0.000 1.116 158 S CB -0.087 63.086 63.200 -0.045 0.000 0.977 158 S HN 0.445 nan 8.310 nan 0.000 0.480 159 F N 1.970 122.050 119.950 0.218 0.000 2.427 159 F HA 0.238 4.770 4.527 0.008 0.000 0.352 159 F C 1.519 177.356 175.800 0.062 0.000 1.100 159 F CA -0.802 57.289 58.000 0.151 0.000 1.191 159 F CB 0.569 39.624 39.000 0.091 0.000 1.128 159 F HN 0.705 nan 8.300 nan 0.000 0.533 160 C N 1.521 120.929 119.300 0.180 0.000 3.724 160 C HA 0.445 4.909 4.460 0.008 0.000 0.327 160 C C -0.504 174.548 174.990 0.103 0.000 1.490 160 C CA -0.743 58.321 59.018 0.076 0.000 1.825 160 C CB -1.207 26.506 27.740 -0.045 0.000 2.613 160 C HN 0.728 nan 8.230 nan 0.000 0.692 161 Y N 0.908 121.148 120.300 -0.101 0.000 2.519 161 Y HA 0.671 5.226 4.550 0.008 0.000 0.336 161 Y C -1.238 174.686 175.900 0.041 0.000 1.089 161 Y CA -1.048 57.021 58.100 -0.051 0.000 1.025 161 Y CB 1.538 39.778 38.460 -0.368 0.000 1.318 161 Y HN 0.255 nan 8.280 nan 0.000 0.452 162 M N 5.627 124.889 119.600 -0.563 0.000 2.263 162 M HA 0.339 4.824 4.480 0.008 0.000 0.295 162 M C -1.893 174.043 176.300 -0.607 0.000 1.028 162 M CA -0.797 54.276 55.300 -0.379 0.000 0.921 162 M CB 1.055 33.504 32.600 -0.251 0.000 1.601 162 M HN 0.937 nan 8.290 nan 0.000 0.440 163 H N 3.254 122.121 119.070 -0.338 0.000 2.722 163 H HA 0.274 4.834 4.556 0.008 0.000 0.328 163 H C -0.286 174.959 175.328 -0.139 0.000 1.067 163 H CA 1.054 56.981 56.048 -0.201 0.000 1.447 163 H CB 0.564 30.303 29.762 -0.039 0.000 1.469 163 H HN 0.724 nan 8.280 nan 0.000 0.544 164 H N 3.364 122.078 119.070 -0.594 0.000 2.381 164 H HA 0.187 4.748 4.556 0.008 0.000 0.252 164 H C 0.059 175.205 175.328 -0.304 0.000 0.920 164 H CA 0.142 56.017 56.048 -0.288 0.000 1.100 164 H CB 0.764 30.469 29.762 -0.096 0.000 1.435 164 H HN 0.435 nan 8.280 nan 0.000 0.454 165 M N 0.675 120.153 119.600 -0.204 0.000 2.658 165 M HA 0.327 4.812 4.480 0.008 0.000 0.295 165 M C -0.677 175.612 176.300 -0.019 0.000 1.248 165 M CA -0.669 54.563 55.300 -0.112 0.000 0.843 165 M CB 2.899 35.495 32.600 -0.008 0.000 1.749 165 M HN -0.052 nan 8.290 nan 0.000 0.464 166 E N 1.844 122.047 120.200 0.005 0.000 2.175 166 E HA 0.625 4.980 4.350 0.008 0.000 0.278 166 E C -1.201 175.349 176.600 -0.083 0.000 0.969 166 E CA -0.454 55.959 56.400 0.023 0.000 0.796 166 E CB 2.210 31.955 29.700 0.075 0.000 1.104 166 E HN 0.549 nan 8.360 nan 0.000 0.395 167 L N 3.997 125.120 121.223 -0.166 0.000 2.344 167 L HA 0.268 4.612 4.340 0.008 0.000 0.272 167 L C -1.445 175.363 176.870 -0.103 0.000 1.035 167 L CA -2.038 52.710 54.840 -0.154 0.000 0.807 167 L CB 1.119 43.050 42.059 -0.212 0.000 1.237 167 L HN 0.245 nan 8.230 nan 0.000 0.442 168 P HA -0.212 nan 4.420 nan 0.000 0.217 168 P C 1.337 178.617 177.300 -0.033 0.000 1.158 168 P CA 1.707 64.788 63.100 -0.031 0.000 0.887 168 P CB 0.001 31.695 31.700 -0.011 0.000 0.792 169 T N -5.323 109.209 114.554 -0.037 0.000 3.072 169 T HA 0.167 4.522 4.350 0.008 0.000 0.266 169 T C 1.539 176.207 174.700 -0.053 0.000 1.127 169 T CA 0.855 62.935 62.100 -0.032 0.000 1.107 169 T CB -0.871 67.986 68.868 -0.018 0.000 0.910 169 T HN 0.315 nan 8.240 nan 0.000 0.513 170 G N 0.657 109.398 108.800 -0.098 0.000 2.179 170 G HA2 -0.182 3.783 3.960 0.008 0.000 0.220 170 G HA3 -0.182 3.783 3.960 0.008 0.000 0.220 170 G C 0.138 174.844 174.900 -0.324 0.000 0.990 170 G CA -0.036 44.983 45.100 -0.135 0.000 0.646 170 G HN 1.284 nan 8.290 nan 0.000 0.517 171 V N -1.877 117.846 119.914 -0.319 0.000 3.170 171 V HA 0.921 5.046 4.120 0.008 0.000 0.309 171 V C 0.284 175.991 176.094 -0.644 0.000 1.071 171 V CA -1.024 61.058 62.300 -0.363 0.000 1.063 171 V CB 1.158 32.929 31.823 -0.087 0.000 1.123 171 V HN 0.359 nan 8.190 nan 0.000 0.464 172 H N 0.483 119.611 119.070 0.097 0.000 2.569 172 H HA 0.899 5.459 4.556 0.008 0.000 0.357 172 H C -0.018 175.395 175.328 0.141 0.000 1.153 172 H CA 0.159 56.279 56.048 0.120 0.000 1.193 172 H CB 1.735 31.532 29.762 0.058 0.000 1.602 172 H HN 1.147 nan 8.280 nan 0.000 0.523 173 A N 1.285 124.245 122.820 0.232 0.000 2.374 173 A HA 0.870 5.195 4.320 0.008 0.000 0.317 173 A C -0.041 177.802 177.584 0.432 0.000 1.094 173 A CA -0.016 52.175 52.037 0.256 0.000 0.765 173 A CB 1.398 20.278 19.000 -0.200 0.000 1.268 173 A HN 0.910 nan 8.150 nan 0.000 0.438 174 G N -0.671 108.401 108.800 0.453 0.000 2.634 174 G HA2 0.745 4.709 3.960 0.008 0.000 0.309 174 G HA3 0.745 4.709 3.960 0.008 0.000 0.309 174 G C -0.482 174.170 174.900 -0.413 0.000 1.299 174 G CA 0.321 45.331 45.100 -0.150 0.000 0.798 174 G HN 1.527 nan 8.290 nan 0.000 0.490 175 T N -2.013 112.131 114.554 -0.683 0.000 2.858 175 T HA 0.683 5.037 4.350 0.008 0.000 0.285 175 T C -0.554 173.950 174.700 -0.328 0.000 1.052 175 T CA -0.113 61.602 62.100 -0.642 0.000 1.009 175 T CB 1.910 70.238 68.868 -0.900 0.000 1.241 175 T HN 0.763 nan 8.240 nan 0.000 0.542 176 D N 0.084 120.209 120.400 -0.458 0.000 2.478 176 D HA 0.206 4.851 4.640 0.008 0.000 0.269 176 D C 0.955 177.058 176.300 -0.329 0.000 1.232 176 D CA -1.056 52.787 54.000 -0.262 0.000 1.059 176 D CB 0.153 40.763 40.800 -0.315 0.000 1.104 176 D HN 0.286 nan 8.370 nan 0.000 0.566 177 L N -0.344 120.629 121.223 -0.417 0.000 2.645 177 L HA 0.097 4.441 4.340 0.008 0.000 0.235 177 L C 1.063 177.598 176.870 -0.558 0.000 1.150 177 L CA 0.874 55.253 54.840 -0.768 0.000 0.911 177 L CB -1.095 39.927 42.059 -1.728 0.000 1.077 177 L HN 0.520 nan 8.230 nan 0.000 0.438 178 E N -0.643 119.393 120.200 -0.273 0.000 2.481 178 E HA 0.161 4.516 4.350 0.008 0.000 0.198 178 E C 1.225 177.747 176.600 -0.130 0.000 1.027 178 E CA 0.452 56.788 56.400 -0.107 0.000 0.900 178 E CB 0.596 30.268 29.700 -0.045 0.000 0.993 178 E HN 0.453 nan 8.360 nan 0.000 0.482 179 G N 2.388 111.059 108.800 -0.215 0.000 2.141 179 G HA2 -0.288 3.677 3.960 0.008 0.000 0.242 179 G HA3 -0.288 3.677 3.960 0.008 0.000 0.242 179 G C 0.049 174.778 174.900 -0.285 0.000 0.982 179 G CA 0.079 45.040 45.100 -0.231 0.000 0.662 179 G HN 0.108 nan 8.290 nan 0.000 0.527 180 K N -0.090 120.133 120.400 -0.295 0.000 2.227 180 K HA 0.570 4.894 4.320 0.008 0.000 0.280 180 K C 0.138 176.514 176.600 -0.374 0.000 1.041 180 K CA -0.772 55.361 56.287 -0.256 0.000 0.905 180 K CB 0.736 33.112 32.500 -0.205 0.000 1.068 180 K HN 0.082 nan 8.250 nan 0.000 0.470 181 F N 2.041 121.822 119.950 -0.281 0.000 2.553 181 F HA 0.021 4.552 4.527 0.007 0.000 0.356 181 F C 0.348 176.020 175.800 -0.214 0.000 1.142 181 F CA 0.368 58.241 58.000 -0.211 0.000 1.322 181 F CB 0.362 39.310 39.000 -0.085 0.000 1.126 181 F HN 0.386 nan 8.300 nan 0.000 0.599 182 Y N 1.880 122.320 120.300 0.234 0.000 2.327 182 Y HA 0.488 5.042 4.550 0.007 0.000 0.336 182 Y C 0.710 176.697 175.900 0.144 0.000 1.035 182 Y CA 0.031 58.218 58.100 0.145 0.000 1.165 182 Y CB 0.802 39.474 38.460 0.355 0.000 1.181 182 Y HN 0.825 nan 8.280 nan 0.000 0.494 183 G N 4.396 113.001 108.800 -0.327 0.000 2.757 183 G HA2 -0.152 3.813 3.960 0.008 0.000 0.638 183 G HA3 -0.152 3.813 3.960 0.008 0.000 0.638 183 G C -2.757 171.892 174.900 -0.418 0.000 1.344 183 G CA -1.053 43.846 45.100 -0.334 0.000 0.855 183 G HN 0.522 nan 8.290 nan 0.000 0.537 184 P HA 0.461 nan 4.420 nan 0.000 0.214 184 P C -0.760 176.096 177.300 -0.741 0.000 1.807 184 P CA -0.018 62.727 63.100 -0.592 0.000 0.921 184 P CB -0.617 30.806 31.700 -0.462 0.000 1.835 185 F N 0.371 120.186 119.950 -0.225 0.000 2.538 185 F HA 0.532 5.064 4.527 0.008 0.000 0.325 185 F C 0.756 176.014 175.800 -0.904 0.000 1.066 185 F CA -1.287 56.441 58.000 -0.453 0.000 0.946 185 F CB 1.793 40.563 39.000 -0.384 0.000 1.199 185 F HN -0.130 nan 8.300 nan 0.000 0.473 186 V N -1.749 117.798 119.914 -0.612 0.000 3.040 186 V HA 0.605 4.729 4.120 0.008 0.000 0.312 186 V C -1.181 174.630 176.094 -0.473 0.000 1.115 186 V CA -1.162 60.763 62.300 -0.625 0.000 0.998 186 V CB 2.021 33.711 31.823 -0.221 0.000 1.042 186 V HN 0.690 nan 8.190 nan 0.000 0.433 187 D N 1.512 121.824 120.400 -0.147 0.000 2.619 187 D HA 0.326 4.970 4.640 0.008 0.000 0.224 187 D C 0.018 176.408 176.300 0.150 0.000 1.133 187 D CA 0.049 54.120 54.000 0.119 0.000 1.017 187 D CB 0.067 41.071 40.800 0.340 0.000 1.077 187 D HN 0.784 nan 8.370 nan 0.000 0.503 188 R N 0.983 121.505 120.500 0.036 0.000 2.533 188 R HA 0.184 4.529 4.340 0.008 0.000 0.288 188 R C -1.025 175.267 176.300 -0.014 0.000 1.039 188 R CA -0.765 55.354 56.100 0.032 0.000 0.909 188 R CB 1.248 31.564 30.300 0.026 0.000 1.195 188 R HN -0.041 nan 8.270 nan 0.000 0.438 189 Q N 2.650 122.437 119.800 -0.022 0.000 2.780 189 Q HA 0.142 4.486 4.340 0.008 0.000 0.234 189 Q C -1.114 174.874 176.000 -0.020 0.000 1.355 189 Q CA 0.586 56.370 55.803 -0.031 0.000 0.919 189 Q CB 0.331 29.049 28.738 -0.034 0.000 1.645 189 Q HN 0.573 nan 8.270 nan 0.000 0.568 190 T N 0.232 114.776 114.554 -0.017 0.000 2.896 190 T HA 0.767 5.122 4.350 0.008 0.000 0.297 190 T C -1.192 173.508 174.700 -0.001 0.000 1.108 190 T CA -0.351 61.744 62.100 -0.008 0.000 1.004 190 T CB 0.992 69.856 68.868 -0.007 0.000 1.159 190 T HN 0.437 nan 8.240 nan 0.000 0.499 191 A N 2.921 125.743 122.820 0.004 0.000 2.491 191 A HA 0.530 4.854 4.320 0.008 0.000 0.261 191 A C -0.218 177.386 177.584 0.033 0.000 1.101 191 A CA 0.186 52.232 52.037 0.014 0.000 0.772 191 A CB -0.239 18.767 19.000 0.012 0.000 1.043 191 A HN 0.755 nan 8.150 nan 0.000 0.501 192 Q N 1.176 121.014 119.800 0.064 0.000 2.263 192 Q HA 0.574 4.918 4.340 0.008 0.000 0.262 192 Q C -0.715 175.397 176.000 0.188 0.000 0.984 192 Q CA -0.477 55.404 55.803 0.130 0.000 0.813 192 Q CB 2.157 31.022 28.738 0.211 0.000 1.299 192 Q HN 0.908 nan 8.270 nan 0.000 0.428 193 A N 1.554 124.476 122.820 0.169 0.000 2.294 193 A HA 0.897 5.221 4.320 0.008 0.000 0.330 193 A C -0.329 177.419 177.584 0.275 0.000 1.133 193 A CA -0.436 51.707 52.037 0.177 0.000 0.836 193 A CB 0.998 20.053 19.000 0.092 0.000 1.190 193 A HN 0.774 nan 8.150 nan 0.000 0.492 194 A N 0.723 123.714 122.820 0.284 0.000 2.407 194 A HA 0.562 4.887 4.320 0.008 0.000 0.248 194 A C 0.977 178.655 177.584 0.157 0.000 1.082 194 A CA 0.254 52.490 52.037 0.332 0.000 0.785 194 A CB -0.278 18.901 19.000 0.298 0.000 1.020 194 A HN 1.735 nan 8.150 nan 0.000 0.489 195 G N 0.463 109.331 108.800 0.113 0.000 2.647 195 G HA2 0.410 4.375 3.960 0.008 0.000 0.271 195 G HA3 0.410 4.375 3.960 0.008 0.000 0.271 195 G C 0.302 175.243 174.900 0.068 0.000 1.300 195 G CA 0.079 45.217 45.100 0.063 0.000 0.997 195 G HN 0.792 nan 8.290 nan 0.000 0.533 196 T N 0.131 114.713 114.554 0.046 0.000 2.926 196 T HA 0.274 4.629 4.350 0.008 0.000 0.307 196 T C -0.076 174.646 174.700 0.037 0.000 1.059 196 T CA 0.337 62.460 62.100 0.038 0.000 1.122 196 T CB 1.166 70.050 68.868 0.028 0.000 0.972 196 T HN 0.505 nan 8.240 nan 0.000 0.545 197 D N 0.381 120.797 120.400 0.027 0.000 2.326 197 D HA 0.629 5.274 4.640 0.008 0.000 0.248 197 D C -0.233 176.063 176.300 -0.007 0.000 1.001 197 D CA -0.322 53.685 54.000 0.011 0.000 0.961 197 D CB 1.368 42.172 40.800 0.007 0.000 1.183 197 D HN 0.629 nan 8.370 nan 0.000 0.502 198 T N -1.989 112.546 114.554 -0.031 0.000 2.883 198 T HA 0.554 4.909 4.350 0.008 0.000 0.296 198 T C -0.289 174.332 174.700 -0.132 0.000 1.117 198 T CA -0.854 61.214 62.100 -0.052 0.000 1.006 198 T CB 1.133 69.989 68.868 -0.020 0.000 1.191 198 T HN 0.181 nan 8.240 nan 0.000 0.508 199 T N 1.680 116.083 114.554 -0.252 0.000 2.869 199 T HA 0.401 4.756 4.350 0.008 0.000 0.295 199 T C 0.405 174.870 174.700 -0.391 0.000 0.987 199 T CA -0.406 61.420 62.100 -0.456 0.000 1.109 199 T CB -0.052 68.226 68.868 -0.984 0.000 0.932 199 T HN 0.497 nan 8.240 nan 0.000 0.518 200 I N 3.931 124.330 120.570 -0.286 0.000 2.293 200 I HA 0.059 4.234 4.170 0.008 0.000 0.299 200 I C 1.749 177.788 176.117 -0.131 0.000 1.153 200 I CA -0.257 60.940 61.300 -0.172 0.000 1.302 200 I CB 0.032 37.952 38.000 -0.132 0.000 1.460 200 I HN 0.735 nan 8.210 nan 0.000 0.552 201 T N 4.590 119.117 114.554 -0.046 0.000 2.665 201 T HA -0.239 4.116 4.350 0.008 0.000 0.268 201 T C 1.850 176.604 174.700 0.090 0.000 1.035 201 T CA 1.469 63.666 62.100 0.161 0.000 1.151 201 T CB -0.130 68.946 68.868 0.348 0.000 0.862 201 T HN 0.524 nan 8.240 nan 0.000 0.438 202 L N 1.922 123.116 121.223 -0.049 0.000 2.079 202 L HA -0.093 4.252 4.340 0.008 0.000 0.210 202 L C 1.810 178.700 176.870 0.034 0.000 1.081 202 L CA 1.776 56.575 54.840 -0.068 0.000 0.752 202 L CB -0.875 41.018 42.059 -0.276 0.000 0.896 202 L HN 0.102 nan 8.230 nan 0.000 0.433 203 N N -0.855 117.859 118.700 0.024 0.000 2.216 203 N HA -0.096 4.648 4.740 0.008 0.000 0.183 203 N C 1.876 177.474 175.510 0.146 0.000 1.017 203 N CA 1.502 54.605 53.050 0.088 0.000 0.861 203 N CB -0.483 38.022 38.487 0.030 0.000 0.986 203 N HN 0.271 nan 8.380 nan 0.000 0.428 204 V N 1.351 121.331 119.914 0.109 0.000 2.343 204 V HA -0.147 3.977 4.120 0.008 0.000 0.247 204 V C 2.254 178.484 176.094 0.227 0.000 1.051 204 V CA 1.171 63.577 62.300 0.176 0.000 1.036 204 V CB -0.506 31.445 31.823 0.212 0.000 0.654 204 V HN 0.227 nan 8.190 nan 0.000 0.451 205 L N 0.046 121.365 121.223 0.160 0.000 2.093 205 L HA -0.127 4.218 4.340 0.008 0.000 0.208 205 L C 2.728 179.720 176.870 0.202 0.000 1.085 205 L CA 1.462 56.365 54.840 0.105 0.000 0.755 205 L CB -0.793 41.322 42.059 0.093 0.000 0.904 205 L HN 0.345 nan 8.230 nan 0.000 0.435 206 A N -0.531 122.439 122.820 0.251 0.000 1.908 206 A HA -0.285 4.040 4.320 0.008 0.000 0.218 206 A C 2.027 179.748 177.584 0.229 0.000 1.181 206 A CA 1.741 53.945 52.037 0.277 0.000 0.627 206 A CB -1.064 18.075 19.000 0.232 0.000 0.818 206 A HN 0.653 nan 8.150 nan 0.000 0.445 207 W N 0.490 121.776 121.300 -0.023 0.000 2.388 207 W HA -0.055 4.609 4.660 0.006 0.000 0.294 207 W C 1.633 177.984 176.519 -0.280 0.000 1.212 207 W CA 1.518 58.747 57.345 -0.193 0.000 1.271 207 W CB -0.220 29.183 29.460 -0.095 0.000 1.126 207 W HN 0.236 nan 8.180 nan 0.000 0.535 208 L N -0.491 120.599 121.223 -0.222 0.000 2.141 208 L HA -0.247 4.098 4.340 0.008 0.000 0.209 208 L C 2.244 178.901 176.870 -0.354 0.000 1.094 208 L CA 1.154 55.658 54.840 -0.560 0.000 0.763 208 L CB -1.004 40.737 42.059 -0.529 0.000 0.908 208 L HN -0.010 nan 8.230 nan 0.000 0.437 209 Y N -0.077 120.128 120.300 -0.158 0.000 2.200 209 Y HA -0.209 4.346 4.550 0.008 0.000 0.290 209 Y C 2.626 178.405 175.900 -0.203 0.000 1.137 209 Y CA 1.059 59.088 58.100 -0.119 0.000 1.163 209 Y CB -0.683 37.735 38.460 -0.070 0.000 0.988 209 Y HN 0.119 nan 8.280 nan 0.000 0.518 210 A N 0.019 122.728 122.820 -0.185 0.000 1.908 210 A HA -0.190 4.135 4.320 0.008 0.000 0.218 210 A C 2.479 179.807 177.584 -0.428 0.000 1.181 210 A CA 2.004 53.795 52.037 -0.409 0.000 0.627 210 A CB -1.304 17.127 19.000 -0.948 0.000 0.818 210 A HN 0.407 nan 8.150 nan 0.000 0.445 211 A N -0.627 121.876 122.820 -0.529 0.000 1.908 211 A HA -0.039 4.286 4.320 0.008 0.000 0.218 211 A C 2.243 179.734 177.584 -0.154 0.000 1.181 211 A CA 1.936 53.744 52.037 -0.381 0.000 0.627 211 A CB -0.950 17.782 19.000 -0.447 0.000 0.818 211 A HN 0.428 nan 8.150 nan 0.000 0.445 212 V N 0.140 119.997 119.914 -0.095 0.000 2.358 212 V HA -0.250 3.875 4.120 0.008 0.000 0.246 212 V C 2.401 178.462 176.094 -0.054 0.000 1.047 212 V CA 1.911 64.154 62.300 -0.094 0.000 1.035 212 V CB -0.675 31.105 31.823 -0.072 0.000 0.658 212 V HN 0.575 nan 8.190 nan 0.000 0.452 213 I N 0.493 121.047 120.570 -0.028 0.000 2.264 213 I HA -0.272 3.902 4.170 0.008 0.000 0.248 213 I C 1.965 178.107 176.117 0.042 0.000 1.111 213 I CA 1.778 63.083 61.300 0.007 0.000 1.382 213 I CB -0.490 37.507 38.000 -0.005 0.000 1.060 213 I HN 0.425 nan 8.210 nan 0.000 0.418 214 N N 0.262 118.963 118.700 0.002 0.000 2.461 214 N HA 0.017 4.762 4.740 0.008 0.000 0.188 214 N C 1.143 176.751 175.510 0.163 0.000 1.134 214 N CA 0.631 53.725 53.050 0.073 0.000 0.878 214 N CB 0.476 38.963 38.487 0.001 0.000 0.972 214 N HN 0.526 nan 8.380 nan 0.000 0.456 215 G N 0.926 109.753 108.800 0.046 0.000 2.192 215 G HA2 -0.189 3.776 3.960 0.008 0.000 0.193 215 G HA3 -0.189 3.776 3.960 0.008 0.000 0.193 215 G C -0.511 174.276 174.900 -0.188 0.000 0.999 215 G CA -0.446 44.575 45.100 -0.130 0.000 0.659 215 G HN 0.303 nan 8.290 nan 0.000 0.503 216 D N -0.070 120.256 120.400 -0.124 0.000 2.217 216 D HA 0.694 5.338 4.640 0.008 0.000 0.243 216 D C 1.089 177.191 176.300 -0.331 0.000 1.054 216 D CA -0.601 53.325 54.000 -0.122 0.000 0.838 216 D CB 0.793 41.608 40.800 0.025 0.000 1.162 216 D HN 0.250 nan 8.370 nan 0.000 0.472 217 R N 2.867 123.117 120.500 -0.417 0.000 2.590 217 R HA 0.118 4.462 4.340 0.008 0.000 0.410 217 R C 1.468 177.332 176.300 -0.727 0.000 1.010 217 R CA -0.405 55.262 56.100 -0.722 0.000 1.155 217 R CB 0.400 30.443 30.300 -0.428 0.000 1.455 217 R HN 0.600 nan 8.270 nan 0.000 0.567 218 W N 1.256 122.234 121.300 -0.536 0.000 2.350 218 W HA -0.210 4.456 4.660 0.010 0.000 0.289 218 W C 0.576 176.951 176.519 -0.240 0.000 1.215 218 W CA 0.883 58.053 57.345 -0.292 0.000 1.236 218 W CB -0.631 28.765 29.460 -0.107 0.000 1.130 218 W HN 0.057 nan 8.180 nan 0.000 0.541 219 F N 0.554 120.031 119.950 -0.788 0.000 2.811 219 F HA 0.394 4.925 4.527 0.007 0.000 0.301 219 F C 1.001 176.574 175.800 -0.379 0.000 1.151 219 F CA -0.748 56.742 58.000 -0.850 0.000 1.412 219 F CB -1.377 36.796 39.000 -1.378 0.000 1.113 219 F HN -0.323 nan 8.300 nan 0.000 0.579 220 L N 1.975 122.891 121.223 -0.510 0.000 2.475 220 L HA 0.247 4.592 4.340 0.008 0.000 0.253 220 L C -0.196 176.602 176.870 -0.121 0.000 1.198 220 L CA -0.578 54.100 54.840 -0.269 0.000 0.814 220 L CB 0.546 42.395 42.059 -0.350 0.000 1.134 220 L HN 0.360 nan 8.230 nan 0.000 0.478 221 N N -0.910 117.745 118.700 -0.075 0.000 2.972 221 N HA 0.268 5.012 4.740 0.008 0.000 0.262 221 N C -0.446 174.971 175.510 -0.155 0.000 1.478 221 N CA -1.122 51.888 53.050 -0.066 0.000 0.841 221 N CB 0.741 39.282 38.487 0.091 0.000 1.512 221 N HN 0.463 nan 8.380 nan 0.000 0.548 222 R N -0.830 119.447 120.500 -0.370 0.000 2.320 222 R HA 0.357 4.702 4.340 0.008 0.000 0.211 222 R C -0.643 175.388 176.300 -0.447 0.000 0.931 222 R CA -0.124 55.712 56.100 -0.440 0.000 1.071 222 R CB -0.581 29.399 30.300 -0.533 0.000 1.025 222 R HN 0.325 nan 8.270 nan 0.000 0.495 223 F N -0.247 119.696 119.950 -0.012 0.000 2.457 223 F HA 0.497 5.028 4.527 0.006 0.000 0.330 223 F C 0.871 176.671 175.800 -0.001 0.000 1.069 223 F CA -0.882 57.117 58.000 -0.002 0.000 1.009 223 F CB 1.746 40.750 39.000 0.006 0.000 1.276 223 F HN -0.201 nan 8.300 nan 0.000 0.492 224 T N -1.150 113.548 114.554 0.239 0.000 2.742 224 T HA 0.632 4.987 4.350 0.008 0.000 0.282 224 T C -1.179 173.592 174.700 0.119 0.000 1.025 224 T CA -0.328 61.849 62.100 0.129 0.000 1.020 224 T CB 1.865 70.783 68.868 0.084 0.000 1.317 224 T HN 0.762 nan 8.240 nan 0.000 0.538 225 T N 0.373 114.980 114.554 0.089 0.000 2.802 225 T HA 0.612 4.967 4.350 0.008 0.000 0.311 225 T C -0.828 173.921 174.700 0.082 0.000 1.405 225 T CA -0.221 61.935 62.100 0.092 0.000 1.016 225 T CB 1.218 70.166 68.868 0.133 0.000 1.352 225 T HN 1.000 nan 8.240 nan 0.000 0.498 226 T N 1.603 116.209 114.554 0.087 0.000 2.902 226 T HA 0.464 4.818 4.350 0.008 0.000 0.280 226 T C 1.385 176.155 174.700 0.117 0.000 0.992 226 T CA -0.763 61.385 62.100 0.079 0.000 1.015 226 T CB 1.006 69.914 68.868 0.065 0.000 1.044 226 T HN 0.419 nan 8.240 nan 0.000 0.520 227 L N 1.251 122.536 121.223 0.104 0.000 2.042 227 L HA -0.051 4.294 4.340 0.008 0.000 0.210 227 L C 2.315 179.296 176.870 0.184 0.000 1.076 227 L CA 1.739 56.666 54.840 0.144 0.000 0.749 227 L CB -1.372 40.746 42.059 0.099 0.000 0.893 227 L HN 0.778 nan 8.230 nan 0.000 0.432 228 N N -0.160 118.612 118.700 0.119 0.000 2.069 228 N HA -0.200 4.544 4.740 0.008 0.000 0.191 228 N C 1.441 177.004 175.510 0.089 0.000 1.031 228 N CA 1.718 54.825 53.050 0.095 0.000 0.852 228 N CB -0.132 38.392 38.487 0.062 0.000 1.018 228 N HN 0.426 nan 8.380 nan 0.000 0.423 229 D N -0.192 120.261 120.400 0.089 0.000 2.178 229 D HA -0.121 4.524 4.640 0.008 0.000 0.202 229 D C 1.677 178.016 176.300 0.066 0.000 0.974 229 D CA 0.361 54.398 54.000 0.061 0.000 0.841 229 D CB -0.399 40.433 40.800 0.053 0.000 0.953 229 D HN 0.270 nan 8.370 nan 0.000 0.478 230 F N 2.003 121.962 119.950 0.014 0.000 2.113 230 F HA -0.149 4.383 4.527 0.009 0.000 0.297 230 F C 1.889 177.702 175.800 0.023 0.000 1.103 230 F CA 1.177 59.184 58.000 0.010 0.000 1.248 230 F CB -0.256 38.757 39.000 0.021 0.000 0.999 230 F HN -0.162 nan 8.300 nan 0.000 0.475 231 N N 1.028 119.724 118.700 -0.008 0.000 2.166 231 N HA -0.168 4.576 4.740 0.008 0.000 0.186 231 N C 2.067 177.501 175.510 -0.125 0.000 1.019 231 N CA 1.566 54.569 53.050 -0.078 0.000 0.856 231 N CB -0.580 37.968 38.487 0.102 0.000 0.993 231 N HN 0.383 nan 8.380 nan 0.000 0.426 232 L N 0.250 121.428 121.223 -0.075 0.000 2.127 232 L HA -0.136 4.209 4.340 0.008 0.000 0.211 232 L C 2.104 178.918 176.870 -0.093 0.000 1.089 232 L CA 0.798 55.602 54.840 -0.060 0.000 0.757 232 L CB -0.258 41.782 42.059 -0.030 0.000 0.899 232 L HN -0.002 nan 8.230 nan 0.000 0.434 233 V N -0.560 119.255 119.914 -0.165 0.000 2.341 233 V HA -0.071 4.053 4.120 0.008 0.000 0.240 233 V C 2.657 178.677 176.094 -0.124 0.000 1.035 233 V CA 1.407 63.630 62.300 -0.127 0.000 1.033 233 V CB -0.588 31.137 31.823 -0.164 0.000 0.678 233 V HN 0.391 nan 8.190 nan 0.000 0.464 234 A N -0.101 122.444 122.820 -0.458 0.000 1.948 234 A HA -0.272 4.053 4.320 0.008 0.000 0.220 234 A C 2.176 179.726 177.584 -0.057 0.000 1.177 234 A CA 2.351 54.125 52.037 -0.438 0.000 0.636 234 A CB -0.624 17.852 19.000 -0.873 0.000 0.815 234 A HN 0.529 nan 8.150 nan 0.000 0.449 235 M N -0.964 118.603 119.600 -0.055 0.000 2.549 235 M HA -0.090 4.395 4.480 0.008 0.000 0.260 235 M C 1.620 177.928 176.300 0.013 0.000 1.076 235 M CA 1.106 56.422 55.300 0.028 0.000 1.090 235 M CB -0.181 32.426 32.600 0.011 0.000 1.418 235 M HN 0.312 nan 8.290 nan 0.000 0.486 236 K N -0.655 119.728 120.400 -0.028 0.000 2.365 236 K HA -0.053 4.271 4.320 0.008 0.000 0.197 236 K C 0.327 176.749 176.600 -0.298 0.000 1.042 236 K CA 0.801 56.984 56.287 -0.173 0.000 0.987 236 K CB 0.263 32.599 32.500 -0.273 0.000 0.779 236 K HN 0.337 nan 8.250 nan 0.000 0.484 237 Y N 0.306 120.595 120.300 -0.018 0.000 2.658 237 Y HA 0.136 4.690 4.550 0.007 0.000 0.276 237 Y C 0.123 176.138 175.900 0.192 0.000 1.167 237 Y CA -0.692 57.438 58.100 0.049 0.000 1.230 237 Y CB 0.046 38.481 38.460 -0.041 0.000 1.144 237 Y HN 0.066 nan 8.280 nan 0.000 0.529 238 N N -0.397 118.434 118.700 0.217 0.000 2.776 238 N HA -0.268 4.476 4.740 0.008 0.000 0.249 238 N C -1.314 174.325 175.510 0.215 0.000 1.111 238 N CA 0.370 53.522 53.050 0.170 0.000 0.711 238 N CB -1.673 36.878 38.487 0.107 0.000 1.065 238 N HN 0.285 nan 8.380 nan 0.000 0.556 239 Y N 0.772 121.107 120.300 0.058 0.000 2.334 239 Y HA 0.373 4.927 4.550 0.007 0.000 0.328 239 Y C 1.062 176.999 175.900 0.062 0.000 1.130 239 Y CA -0.667 57.469 58.100 0.060 0.000 1.163 239 Y CB 0.786 39.285 38.460 0.066 0.000 1.207 239 Y HN 0.024 nan 8.280 nan 0.000 0.471 240 E N 4.195 124.474 120.200 0.132 0.000 2.413 240 E HA 0.082 4.437 4.350 0.008 0.000 0.263 240 E C -2.358 174.366 176.600 0.207 0.000 1.015 240 E CA -1.482 54.995 56.400 0.128 0.000 0.916 240 E CB 0.387 30.134 29.700 0.078 0.000 0.947 240 E HN 0.339 nan 8.360 nan 0.000 0.440 241 P HA -0.002 nan 4.420 nan 0.000 0.268 241 P C -0.440 177.040 177.300 0.300 0.000 1.204 241 P CA -0.171 63.056 63.100 0.212 0.000 0.768 241 P CB 0.392 32.180 31.700 0.148 0.000 0.842 242 L N 4.152 125.594 121.223 0.365 0.000 2.292 242 L HA 0.475 4.819 4.340 0.008 0.000 0.284 242 L C 0.373 177.400 176.870 0.262 0.000 1.065 242 L CA 0.400 55.489 54.840 0.415 0.000 0.806 242 L CB 0.674 42.959 42.059 0.377 0.000 1.175 242 L HN 0.457 nan 8.230 nan 0.000 0.431 243 T N 0.540 115.186 114.554 0.152 0.000 2.949 243 T HA 0.303 4.658 4.350 0.008 0.000 0.287 243 T C 0.580 175.252 174.700 -0.046 0.000 1.034 243 T CA -0.470 61.595 62.100 -0.058 0.000 1.018 243 T CB 1.352 70.050 68.868 -0.282 0.000 1.135 243 T HN 0.540 nan 8.240 nan 0.000 0.532 244 Q N 0.235 120.014 119.800 -0.036 0.000 2.170 244 Q HA -0.121 4.223 4.340 0.008 0.000 0.203 244 Q C 1.496 177.485 176.000 -0.018 0.000 0.976 244 Q CA 1.997 57.795 55.803 -0.009 0.000 0.858 244 Q CB -0.744 27.992 28.738 -0.003 0.000 0.907 244 Q HN 0.767 nan 8.270 nan 0.000 0.433 245 D N -0.929 119.422 120.400 -0.082 0.000 2.123 245 D HA -0.167 4.478 4.640 0.008 0.000 0.196 245 D C 1.637 177.957 176.300 0.032 0.000 0.992 245 D CA 1.242 55.209 54.000 -0.055 0.000 0.833 245 D CB -0.198 40.535 40.800 -0.112 0.000 0.954 245 D HN 0.443 nan 8.370 nan 0.000 0.455 246 H N -0.135 118.963 119.070 0.047 0.000 2.353 246 H HA -0.022 4.540 4.556 0.011 0.000 0.300 246 H C 2.418 177.769 175.328 0.038 0.000 1.090 246 H CA 0.482 56.560 56.048 0.050 0.000 1.327 246 H CB -0.647 29.152 29.762 0.061 0.000 1.383 246 H HN 0.035 nan 8.280 nan 0.000 0.508 247 V N 1.466 121.469 119.914 0.148 0.000 2.332 247 V HA -0.227 3.898 4.120 0.008 0.000 0.248 247 V C 1.964 178.093 176.094 0.058 0.000 1.055 247 V CA 2.083 64.431 62.300 0.080 0.000 1.038 247 V CB -0.327 31.524 31.823 0.047 0.000 0.651 247 V HN 0.351 nan 8.190 nan 0.000 0.450 248 D N -0.137 120.294 120.400 0.052 0.000 2.144 248 D HA -0.105 4.540 4.640 0.008 0.000 0.199 248 D C 2.013 178.338 176.300 0.041 0.000 0.984 248 D CA 1.181 55.203 54.000 0.037 0.000 0.834 248 D CB -0.208 40.611 40.800 0.031 0.000 0.955 248 D HN 0.405 nan 8.370 nan 0.000 0.465 249 I N 0.418 121.030 120.570 0.070 0.000 2.454 249 I HA -0.191 3.984 4.170 0.008 0.000 0.254 249 I C 1.903 178.042 176.117 0.037 0.000 1.156 249 I CA 0.604 61.947 61.300 0.073 0.000 1.433 249 I CB 0.000 38.071 38.000 0.117 0.000 1.082 249 I HN -0.037 nan 8.210 nan 0.000 0.432 250 L N 0.219 121.455 121.223 0.021 0.000 2.599 250 L HA 0.056 4.400 4.340 0.008 0.000 0.230 250 L C 2.433 179.220 176.870 -0.138 0.000 1.141 250 L CA 0.249 55.053 54.840 -0.060 0.000 0.877 250 L CB -0.765 41.293 42.059 -0.001 0.000 1.009 250 L HN 0.251 nan 8.230 nan 0.000 0.447 251 G N 1.692 110.453 108.800 -0.065 0.000 2.553 251 G HA2 -0.238 3.727 3.960 0.008 0.000 0.218 251 G HA3 -0.238 3.727 3.960 0.008 0.000 0.218 251 G C -0.633 174.203 174.900 -0.106 0.000 1.195 251 G CA 0.829 45.888 45.100 -0.068 0.000 0.779 251 G HN 0.301 nan 8.290 nan 0.000 0.577 252 P HA -0.071 nan 4.420 nan 0.000 0.215 252 P C 2.112 179.316 177.300 -0.160 0.000 1.157 252 P CA 0.816 63.864 63.100 -0.088 0.000 0.874 252 P CB -0.162 31.509 31.700 -0.047 0.000 0.790 253 L N -1.250 119.815 121.223 -0.264 0.000 2.083 253 L HA -0.167 4.178 4.340 0.008 0.000 0.209 253 L C 2.603 179.132 176.870 -0.568 0.000 1.083 253 L CA 1.588 56.169 54.840 -0.433 0.000 0.752 253 L CB -1.009 40.672 42.059 -0.630 0.000 0.899 253 L HN 0.064 nan 8.230 nan 0.000 0.433 254 S N -0.334 115.026 115.700 -0.568 0.000 2.368 254 S HA -0.177 4.298 4.470 0.008 0.000 0.225 254 S C 2.123 176.658 174.600 -0.109 0.000 1.030 254 S CA 1.266 59.286 58.200 -0.299 0.000 0.999 254 S CB -0.074 63.037 63.200 -0.148 0.000 0.844 254 S HN 0.443 nan 8.310 nan 0.000 0.459 255 A N 0.629 123.386 122.820 -0.105 0.000 1.930 255 A HA -0.098 4.227 4.320 0.008 0.000 0.217 255 A C 2.133 179.691 177.584 -0.043 0.000 1.175 255 A CA 1.649 53.654 52.037 -0.053 0.000 0.627 255 A CB -0.788 18.185 19.000 -0.045 0.000 0.815 255 A HN 0.717 nan 8.150 nan 0.000 0.443 256 Q N -0.379 119.384 119.800 -0.063 0.000 2.172 256 Q HA -0.133 4.212 4.340 0.008 0.000 0.200 256 Q C 1.873 177.866 176.000 -0.012 0.000 0.964 256 Q CA 1.902 57.683 55.803 -0.036 0.000 0.855 256 Q CB -0.097 28.614 28.738 -0.045 0.000 0.918 256 Q HN 0.767 nan 8.270 nan 0.000 0.444 257 T N -5.034 109.522 114.554 0.003 0.000 3.044 257 T HA 0.287 4.642 4.350 0.008 0.000 0.250 257 T C 1.267 175.988 174.700 0.035 0.000 1.081 257 T CA 0.528 62.654 62.100 0.045 0.000 1.040 257 T CB 0.640 69.594 68.868 0.145 0.000 0.962 257 T HN 0.434 nan 8.240 nan 0.000 0.506 258 G N 1.635 110.451 108.800 0.027 0.000 2.162 258 G HA2 -0.211 3.754 3.960 0.008 0.000 0.260 258 G HA3 -0.211 3.754 3.960 0.008 0.000 0.260 258 G C -0.014 174.906 174.900 0.033 0.000 0.976 258 G CA 0.173 45.282 45.100 0.017 0.000 0.655 258 G HN 0.663 nan 8.290 nan 0.000 0.533 259 I N 1.650 122.275 120.570 0.091 0.000 2.307 259 I HA 0.574 4.749 4.170 0.008 0.000 0.289 259 I C 1.016 177.223 176.117 0.151 0.000 1.021 259 I CA -0.494 60.868 61.300 0.102 0.000 1.224 259 I CB 1.468 39.531 38.000 0.105 0.000 1.376 259 I HN 0.284 nan 8.210 nan 0.000 0.470 260 A N 5.639 128.507 122.820 0.080 0.000 2.531 260 A HA 0.158 4.483 4.320 0.008 0.000 0.236 260 A C 1.404 179.057 177.584 0.116 0.000 1.062 260 A CA -0.249 51.833 52.037 0.076 0.000 0.760 260 A CB 0.403 19.426 19.000 0.039 0.000 0.995 260 A HN 0.655 nan 8.150 nan 0.000 0.501 261 V N 2.876 122.861 119.914 0.118 0.000 2.282 261 V HA -0.300 3.825 4.120 0.008 0.000 0.249 261 V C 2.395 178.508 176.094 0.030 0.000 1.057 261 V CA 2.458 64.837 62.300 0.131 0.000 1.032 261 V CB -1.024 30.846 31.823 0.078 0.000 0.645 261 V HN 0.813 nan 8.190 nan 0.000 0.447 262 L N -0.240 120.987 121.223 0.007 0.000 2.265 262 L HA -0.162 4.183 4.340 0.008 0.000 0.215 262 L C 2.212 179.076 176.870 -0.009 0.000 1.117 262 L CA 1.156 55.983 54.840 -0.022 0.000 0.782 262 L CB -0.661 41.403 42.059 0.008 0.000 0.914 262 L HN 0.365 nan 8.230 nan 0.000 0.441 263 D N -0.401 120.004 120.400 0.008 0.000 2.123 263 D HA -0.174 4.470 4.640 0.008 0.000 0.200 263 D C 2.060 178.343 176.300 -0.028 0.000 0.976 263 D CA 1.033 55.037 54.000 0.007 0.000 0.831 263 D CB 0.013 40.816 40.800 0.005 0.000 0.974 263 D HN 0.146 nan 8.370 nan 0.000 0.469 264 M N 0.141 119.703 119.600 -0.065 0.000 2.229 264 M HA -0.082 4.403 4.480 0.008 0.000 0.264 264 M C 1.837 178.055 176.300 -0.137 0.000 1.063 264 M CA 1.087 56.291 55.300 -0.160 0.000 1.114 264 M CB -0.350 32.036 32.600 -0.357 0.000 1.387 264 M HN 0.005 nan 8.290 nan 0.000 0.420 265 C N -0.203 118.999 119.300 -0.164 0.000 2.422 265 C HA -0.012 4.453 4.460 0.008 0.000 0.279 265 C C 2.851 177.845 174.990 0.007 0.000 1.305 265 C CA 0.857 59.707 59.018 -0.280 0.000 1.757 265 C CB -1.791 25.607 27.740 -0.569 0.000 1.962 265 C HN 0.699 nan 8.230 nan 0.000 0.499 266 A N 0.528 123.374 122.820 0.042 0.000 1.930 266 A HA 0.101 4.426 4.320 0.008 0.000 0.217 266 A C 2.354 179.994 177.584 0.093 0.000 1.175 266 A CA 1.915 54.018 52.037 0.109 0.000 0.627 266 A CB -0.758 18.324 19.000 0.137 0.000 0.815 266 A HN 0.552 nan 8.150 nan 0.000 0.443 267 A N -0.318 122.531 122.820 0.048 0.000 1.877 267 A HA -0.055 4.270 4.320 0.008 0.000 0.216 267 A C 2.195 179.785 177.584 0.009 0.000 1.186 267 A CA 1.446 53.508 52.037 0.040 0.000 0.620 267 A CB -0.619 18.408 19.000 0.046 0.000 0.822 267 A HN 0.494 nan 8.150 nan 0.000 0.443 268 L N -0.487 120.735 121.223 -0.001 0.000 2.046 268 L HA -0.212 4.133 4.340 0.008 0.000 0.208 268 L C 2.646 179.503 176.870 -0.022 0.000 1.077 268 L CA 2.245 57.081 54.840 -0.008 0.000 0.747 268 L CB -0.369 41.736 42.059 0.076 0.000 0.896 268 L HN 0.563 nan 8.230 nan 0.000 0.432 269 K N 0.138 120.583 120.400 0.075 0.000 2.063 269 K HA -0.300 4.025 4.320 0.008 0.000 0.208 269 K C 1.962 178.497 176.600 -0.108 0.000 1.048 269 K CA 2.112 58.373 56.287 -0.043 0.000 0.928 269 K CB -0.130 32.400 32.500 0.050 0.000 0.713 269 K HN 0.378 nan 8.250 nan 0.000 0.442 270 E N 0.509 120.688 120.200 -0.034 0.000 2.072 270 E HA -0.169 4.185 4.350 0.008 0.000 0.191 270 E C 2.132 178.708 176.600 -0.040 0.000 0.985 270 E CA 0.867 57.256 56.400 -0.018 0.000 0.801 270 E CB -0.027 29.708 29.700 0.057 0.000 0.750 270 E HN 0.347 nan 8.360 nan 0.000 0.452 271 L N 0.582 121.770 121.223 -0.057 0.000 2.083 271 L HA -0.195 4.150 4.340 0.008 0.000 0.209 271 L C 2.515 179.301 176.870 -0.140 0.000 1.083 271 L CA 0.805 55.611 54.840 -0.056 0.000 0.752 271 L CB -0.284 41.724 42.059 -0.085 0.000 0.899 271 L HN 0.266 nan 8.230 nan 0.000 0.433 272 L N -1.013 120.025 121.223 -0.307 0.000 2.072 272 L HA -0.197 4.148 4.340 0.008 0.000 0.205 272 L C 2.628 179.160 176.870 -0.564 0.000 1.079 272 L CA 1.212 55.676 54.840 -0.627 0.000 0.752 272 L CB -0.395 41.002 42.059 -1.105 0.000 0.906 272 L HN 0.321 nan 8.230 nan 0.000 0.436 273 Q N -0.345 119.264 119.800 -0.320 0.000 2.083 273 Q HA -0.093 4.252 4.340 0.008 0.000 0.198 273 Q C 1.520 177.519 176.000 -0.002 0.000 0.969 273 Q CA 1.158 56.912 55.803 -0.081 0.000 0.838 273 Q CB 0.063 28.777 28.738 -0.039 0.000 0.900 273 Q HN 0.462 nan 8.270 nan 0.000 0.436 274 N N -0.779 117.917 118.700 -0.006 0.000 2.282 274 N HA 0.142 4.887 4.740 0.008 0.000 0.185 274 N C 0.390 175.935 175.510 0.058 0.000 1.099 274 N CA 0.960 54.034 53.050 0.040 0.000 0.878 274 N CB 1.314 39.838 38.487 0.061 0.000 0.993 274 N HN 0.245 nan 8.380 nan 0.000 0.481 275 G N 1.085 109.912 108.800 0.046 0.000 2.796 275 G HA2 -0.252 3.713 3.960 0.008 0.000 0.571 275 G HA3 -0.252 3.713 3.960 0.008 0.000 0.571 275 G C 0.274 175.263 174.900 0.149 0.000 1.370 275 G CA -0.125 45.022 45.100 0.078 0.000 0.856 275 G HN 0.132 nan 8.290 nan 0.000 0.538 276 M N 0.520 120.228 119.600 0.180 0.000 2.428 276 M HA 0.203 4.687 4.480 0.008 0.000 0.239 276 M C 1.222 177.614 176.300 0.153 0.000 1.121 276 M CA 0.669 56.154 55.300 0.309 0.000 1.019 276 M CB -0.158 32.639 32.600 0.329 0.000 1.485 276 M HN 0.753 nan 8.290 nan 0.000 0.484 277 N N 1.668 120.420 118.700 0.086 0.000 2.705 277 N HA -0.209 4.536 4.740 0.008 0.000 0.255 277 N C 0.699 176.184 175.510 -0.041 0.000 1.008 277 N CA 0.185 53.244 53.050 0.014 0.000 0.742 277 N CB -0.616 37.868 38.487 -0.004 0.000 0.906 277 N HN 0.741 nan 8.380 nan 0.000 0.541 278 G N -0.514 108.280 108.800 -0.009 0.000 2.196 278 G HA2 -0.362 3.603 3.960 0.008 0.000 0.268 278 G HA3 -0.362 3.603 3.960 0.008 0.000 0.268 278 G C 0.314 175.174 174.900 -0.067 0.000 0.975 278 G CA 1.031 46.114 45.100 -0.027 0.000 0.648 278 G HN 0.645 nan 8.290 nan 0.000 0.538 279 R N -0.001 120.425 120.500 -0.124 0.000 2.549 279 R HA 0.669 5.014 4.340 0.008 0.000 0.259 279 R C 0.611 176.922 176.300 0.019 0.000 1.095 279 R CA 0.241 56.205 56.100 -0.227 0.000 1.148 279 R CB 0.694 30.518 30.300 -0.794 0.000 1.181 279 R HN 0.386 nan 8.270 nan 0.000 0.571 280 T N -2.048 112.548 114.554 0.071 0.000 2.916 280 T HA 0.657 5.011 4.350 0.008 0.000 0.292 280 T C -0.143 174.802 174.700 0.408 0.000 1.055 280 T CA -0.817 61.422 62.100 0.232 0.000 1.009 280 T CB 1.181 70.139 68.868 0.150 0.000 1.118 280 T HN 0.352 nan 8.240 nan 0.000 0.497 281 I N 2.123 122.889 120.570 0.325 0.000 2.466 281 I HA 0.335 4.510 4.170 0.008 0.000 0.289 281 I C 0.090 176.220 176.117 0.022 0.000 1.026 281 I CA -1.153 60.209 61.300 0.105 0.000 1.078 281 I CB 1.722 39.541 38.000 -0.302 0.000 1.249 281 I HN 0.776 nan 8.210 nan 0.000 0.429 282 L N 6.788 127.977 121.223 -0.055 0.000 3.742 282 L HA -0.313 4.031 4.340 0.008 0.000 0.431 282 L C 1.238 178.212 176.870 0.173 0.000 1.220 282 L CA 0.852 55.690 54.840 -0.004 0.000 0.863 282 L CB -1.629 40.323 42.059 -0.180 0.000 1.751 282 L HN 1.169 nan 8.230 nan 0.000 0.922 283 G N -1.355 107.541 108.800 0.160 0.000 2.212 283 G HA2 -0.347 3.617 3.960 0.008 0.000 0.266 283 G HA3 -0.347 3.617 3.960 0.008 0.000 0.266 283 G C 0.288 175.302 174.900 0.189 0.000 0.978 283 G CA 0.574 45.770 45.100 0.160 0.000 0.632 283 G HN 0.678 nan 8.290 nan 0.000 0.537 284 S N -0.205 115.660 115.700 0.275 0.000 2.578 284 S HA 0.618 5.092 4.470 0.008 0.000 0.283 284 S C 1.546 176.293 174.600 0.245 0.000 1.195 284 S CA 0.874 59.236 58.200 0.269 0.000 1.050 284 S CB 1.360 64.779 63.200 0.364 0.000 1.012 284 S HN 1.017 nan 8.310 nan 0.000 0.511 285 T N 1.732 116.386 114.554 0.166 0.000 3.086 285 T HA 0.291 4.646 4.350 0.008 0.000 0.250 285 T C 0.637 175.423 174.700 0.144 0.000 1.074 285 T CA -0.028 62.160 62.100 0.146 0.000 0.988 285 T CB -0.860 68.063 68.868 0.093 0.000 0.988 285 T HN 0.662 nan 8.240 nan 0.000 0.530 286 I N -1.993 118.655 120.570 0.130 0.000 3.042 286 I HA 0.619 4.794 4.170 0.008 0.000 0.310 286 I C -0.987 175.145 176.117 0.025 0.000 1.117 286 I CA -2.091 59.255 61.300 0.076 0.000 1.003 286 I CB 1.917 39.926 38.000 0.016 0.000 1.228 286 I HN -0.189 nan 8.210 nan 0.000 0.443 287 L N 3.080 124.292 121.223 -0.019 0.000 2.360 287 L HA 0.324 4.669 4.340 0.008 0.000 0.276 287 L C 0.304 176.857 176.870 -0.529 0.000 1.121 287 L CA -0.088 54.644 54.840 -0.179 0.000 0.845 287 L CB 0.147 42.246 42.059 0.066 0.000 1.143 287 L HN 0.549 nan 8.230 nan 0.000 0.452 288 E N 3.142 122.555 120.200 -1.312 0.000 2.249 288 E HA 0.083 4.438 4.350 0.008 0.000 0.280 288 E C -0.306 175.930 176.600 -0.605 0.000 1.016 288 E CA -0.131 55.675 56.400 -0.989 0.000 0.830 288 E CB 1.706 30.587 29.700 -1.367 0.000 1.081 288 E HN 0.573 nan 8.360 nan 0.000 0.395 289 D N 1.564 121.760 120.400 -0.340 0.000 2.599 289 D HA 0.013 4.657 4.640 0.008 0.000 0.249 289 D C 0.024 176.218 176.300 -0.176 0.000 1.313 289 D CA -0.043 53.834 54.000 -0.206 0.000 0.815 289 D CB 0.177 40.843 40.800 -0.223 0.000 1.077 289 D HN 0.277 nan 8.370 nan 0.000 0.492 290 E N 0.202 120.256 120.200 -0.243 0.000 2.585 290 E HA 0.174 4.529 4.350 0.008 0.000 0.206 290 E C -0.733 175.559 176.600 -0.514 0.000 1.007 290 E CA -0.278 55.906 56.400 -0.360 0.000 1.028 290 E CB 0.354 29.790 29.700 -0.440 0.000 1.087 290 E HN 0.205 nan 8.360 nan 0.000 0.455 291 F N 1.122 121.065 119.950 -0.012 0.000 2.460 291 F HA 0.153 4.684 4.527 0.007 0.000 0.341 291 F C 0.965 176.831 175.800 0.109 0.000 1.130 291 F CA -0.965 57.094 58.000 0.099 0.000 0.962 291 F CB 1.517 40.690 39.000 0.290 0.000 1.171 291 F HN -0.204 nan 8.300 nan 0.000 0.436 292 T N 0.228 114.936 114.554 0.257 0.000 2.816 292 T HA 0.271 4.626 4.350 0.008 0.000 0.282 292 T C -2.063 172.792 174.700 0.258 0.000 0.993 292 T CA -1.759 60.471 62.100 0.216 0.000 0.994 292 T CB 1.430 70.419 68.868 0.202 0.000 1.025 292 T HN 0.227 nan 8.240 nan 0.000 0.529 293 P HA -0.008 nan 4.420 nan 0.000 0.216 293 P C 1.163 178.576 177.300 0.189 0.000 1.150 293 P CA 0.647 63.852 63.100 0.176 0.000 0.837 293 P CB -0.125 31.657 31.700 0.137 0.000 0.786 294 F N 0.801 120.811 119.950 0.099 0.000 2.186 294 F HA -0.167 4.364 4.527 0.006 0.000 0.299 294 F C 1.601 177.467 175.800 0.111 0.000 1.090 294 F CA 1.581 59.636 58.000 0.092 0.000 1.307 294 F CB -0.535 38.519 39.000 0.089 0.000 1.019 294 F HN -0.166 nan 8.300 nan 0.000 0.489 295 D N 0.083 120.617 120.400 0.222 0.000 2.117 295 D HA -0.155 4.490 4.640 0.008 0.000 0.197 295 D C 2.565 178.939 176.300 0.123 0.000 0.987 295 D CA 1.532 55.624 54.000 0.153 0.000 0.829 295 D CB -0.636 40.355 40.800 0.317 0.000 0.961 295 D HN 0.256 nan 8.370 nan 0.000 0.460 296 V N 0.782 120.820 119.914 0.207 0.000 2.307 296 V HA -0.189 3.936 4.120 0.008 0.000 0.245 296 V C 2.664 178.795 176.094 0.061 0.000 1.045 296 V CA 0.987 63.414 62.300 0.211 0.000 1.024 296 V CB -0.380 31.537 31.823 0.156 0.000 0.651 296 V HN 0.054 nan 8.190 nan 0.000 0.449 297 V N -0.069 119.820 119.914 -0.042 0.000 2.407 297 V HA -0.253 3.872 4.120 0.008 0.000 0.248 297 V C 2.524 178.516 176.094 -0.170 0.000 1.055 297 V CA 2.329 64.566 62.300 -0.105 0.000 1.049 297 V CB -0.775 30.969 31.823 -0.132 0.000 0.662 297 V HN 0.489 nan 8.190 nan 0.000 0.455 298 R N -0.485 119.838 120.500 -0.295 0.000 2.090 298 R HA -0.153 4.192 4.340 0.008 0.000 0.228 298 R C 2.348 178.557 176.300 -0.151 0.000 1.110 298 R CA 1.612 57.533 56.100 -0.299 0.000 0.973 298 R CB -0.060 29.960 30.300 -0.467 0.000 0.869 298 R HN 0.598 nan 8.270 nan 0.000 0.440 299 Q N -0.665 119.080 119.800 -0.090 0.000 2.204 299 Q HA 0.039 4.384 4.340 0.008 0.000 0.198 299 Q C -0.067 175.946 176.000 0.021 0.000 0.946 299 Q CA 0.449 56.216 55.803 -0.060 0.000 0.859 299 Q CB 0.436 29.091 28.738 -0.138 0.000 0.946 299 Q HN 0.323 nan 8.270 nan 0.000 0.474 300 C N 0.719 120.068 119.300 0.082 0.000 2.500 300 C HA 0.360 4.825 4.460 0.008 0.000 0.367 300 C C 0.791 175.791 174.990 0.018 0.000 1.283 300 C CA -0.789 58.275 59.018 0.076 0.000 2.456 300 C CB 0.963 28.745 27.740 0.071 0.000 2.457 300 C HN 0.425 nan 8.230 nan 0.000 0.632 301 S N 0.527 116.236 115.700 0.015 0.000 2.579 301 S HA 0.296 4.771 4.470 0.008 0.000 0.275 301 S C 1.204 175.802 174.600 -0.003 0.000 1.345 301 S CA 0.283 58.483 58.200 -0.001 0.000 1.031 301 S CB 0.625 63.823 63.200 -0.003 0.000 0.892 301 S HN 0.981 nan 8.310 nan 0.000 0.529 302 G N 2.095 110.890 108.800 -0.008 0.000 2.985 302 G HA2 0.250 4.214 3.960 0.008 0.000 0.209 302 G HA3 0.250 4.214 3.960 0.008 0.000 0.209 302 G C -0.239 174.659 174.900 -0.003 0.000 1.165 302 G CA 0.001 45.095 45.100 -0.009 0.000 0.776 302 G HN 0.586 nan 8.290 nan 0.000 0.541 303 V N 1.499 121.415 119.914 0.003 0.000 2.376 303 V HA 0.271 4.396 4.120 0.008 0.000 0.287 303 V C 0.153 176.266 176.094 0.033 0.000 1.015 303 V CA -0.725 61.582 62.300 0.012 0.000 0.834 303 V CB 1.245 33.071 31.823 0.005 0.000 1.001 303 V HN 0.079 nan 8.190 nan 0.000 0.428 304 T N 5.602 120.181 114.554 0.042 0.000 2.930 304 T HA 0.136 4.491 4.350 0.008 0.000 0.306 304 T C -0.119 174.670 174.700 0.148 0.000 1.045 304 T CA 0.271 62.413 62.100 0.071 0.000 1.134 304 T CB 0.082 68.974 68.868 0.040 0.000 0.961 304 T HN 0.415 nan 8.240 nan 0.000 0.545 305 F N 4.703 124.635 119.950 -0.031 0.000 2.462 305 F HA 0.247 4.778 4.527 0.007 0.000 0.354 305 F C 0.716 176.494 175.800 -0.036 0.000 1.192 305 F CA -1.487 56.495 58.000 -0.030 0.000 1.173 305 F CB -0.948 38.035 39.000 -0.029 0.000 1.402 305 F HN 0.559 nan 8.300 nan 0.000 0.595 306 Q N 0.000 119.879 119.800 0.132 0.000 2.315 306 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 306 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 306 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481