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 2gz8_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 0.000 174.637 174.600 0.062 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 G N 0.384 109.240 108.800 0.094 0.000 2.707 2 G HA2 0.224 4.187 3.960 0.006 0.000 0.686 2 G HA3 0.224 4.187 3.960 0.006 0.000 0.686 2 G C -1.258 173.770 174.900 0.215 0.000 1.315 2 G CA -0.109 45.064 45.100 0.121 0.000 0.832 2 G HN 1.570 nan 8.290 nan 0.000 0.573 3 F N 1.028 120.981 119.950 0.005 0.000 2.722 3 F HA 0.697 5.228 4.527 0.006 0.000 0.336 3 F C -0.055 175.776 175.800 0.052 0.000 1.216 3 F CA -0.772 57.216 58.000 -0.020 0.000 1.065 3 F CB 1.451 40.398 39.000 -0.088 0.000 1.325 3 F HN 0.687 nan 8.300 nan 0.000 0.524 4 R N 3.463 123.801 120.500 -0.269 0.000 2.795 4 R HA 0.367 4.711 4.340 0.006 0.000 0.275 4 R C -1.001 175.283 176.300 -0.026 0.000 0.981 4 R CA -1.437 54.628 56.100 -0.058 0.000 0.917 4 R CB 2.481 32.757 30.300 -0.040 0.000 1.202 4 R HN 0.512 nan 8.270 nan 0.000 0.469 5 K N 2.271 122.740 120.400 0.115 0.000 2.315 5 K HA 0.086 4.410 4.320 0.006 0.000 0.281 5 K C -0.168 176.367 176.600 -0.109 0.000 1.086 5 K CA 0.711 56.970 56.287 -0.047 0.000 1.042 5 K CB 0.296 32.688 32.500 -0.180 0.000 0.949 5 K HN 0.272 nan 8.250 nan 0.000 0.450 6 M N 2.865 122.377 119.600 -0.147 0.000 2.238 6 M HA 0.325 4.808 4.480 0.006 0.000 0.350 6 M C -0.082 176.059 176.300 -0.264 0.000 1.138 6 M CA -0.649 54.540 55.300 -0.186 0.000 1.040 6 M CB 1.854 34.328 32.600 -0.211 0.000 1.639 6 M HN 0.562 nan 8.290 nan 0.000 0.451 7 A N 2.866 125.556 122.820 -0.216 0.000 2.271 7 A HA 0.729 5.052 4.320 0.006 0.000 0.288 7 A C -0.708 176.723 177.584 -0.254 0.000 1.094 7 A CA -0.472 51.422 52.037 -0.239 0.000 0.828 7 A CB 0.385 19.308 19.000 -0.127 0.000 1.091 7 A HN 0.678 nan 8.150 nan 0.000 0.493 8 F N 0.592 120.482 119.950 -0.101 0.000 2.450 8 F HA 0.348 4.879 4.527 0.006 0.000 0.339 8 F C -1.638 174.227 175.800 0.108 0.000 1.146 8 F CA -1.366 56.640 58.000 0.010 0.000 1.267 8 F CB 0.066 39.081 39.000 0.026 0.000 1.178 8 F HN 0.293 nan 8.300 nan 0.000 0.585 9 P HA 0.027 nan 4.420 nan 0.000 0.264 9 P C 0.107 177.574 177.300 0.278 0.000 1.193 9 P CA 0.153 63.387 63.100 0.223 0.000 0.763 9 P CB 0.620 32.419 31.700 0.166 0.000 0.810 10 S N 1.129 116.963 115.700 0.223 0.000 2.575 10 S HA 0.066 4.539 4.470 0.006 0.000 0.215 10 S C 2.034 176.655 174.600 0.035 0.000 0.966 10 S CA 0.353 58.672 58.200 0.199 0.000 0.911 10 S CB -0.806 62.529 63.200 0.226 0.000 0.780 10 S HN 0.474 nan 8.310 nan 0.000 0.514 11 G N 2.793 111.620 108.800 0.045 0.000 2.529 11 G HA2 -0.281 3.682 3.960 0.006 0.000 0.219 11 G HA3 -0.281 3.682 3.960 0.006 0.000 0.219 11 G C 1.453 176.336 174.900 -0.029 0.000 1.177 11 G CA 1.061 46.170 45.100 0.014 0.000 0.773 11 G HN 0.578 nan 8.290 nan 0.000 0.573 12 K N -0.365 120.002 120.400 -0.055 0.000 2.209 12 K HA 0.034 4.357 4.320 0.006 0.000 0.204 12 K C 2.467 178.997 176.600 -0.116 0.000 1.048 12 K CA 0.847 57.086 56.287 -0.081 0.000 0.940 12 K CB -0.019 32.426 32.500 -0.092 0.000 0.729 12 K HN 0.293 nan 8.250 nan 0.000 0.451 13 V N 0.909 120.696 119.914 -0.212 0.000 2.500 13 V HA -0.121 4.002 4.120 0.006 0.000 0.243 13 V C 1.744 177.791 176.094 -0.079 0.000 1.039 13 V CA 1.223 63.398 62.300 -0.209 0.000 1.053 13 V CB -0.215 31.248 31.823 -0.601 0.000 0.695 13 V HN 0.255 nan 8.190 nan 0.000 0.463 14 E N 0.971 121.138 120.200 -0.055 0.000 2.114 14 E HA -0.236 4.118 4.350 0.006 0.000 0.199 14 E C 2.139 178.747 176.600 0.014 0.000 1.008 14 E CA 1.513 57.914 56.400 0.001 0.000 0.810 14 E CB -0.469 29.241 29.700 0.018 0.000 0.739 14 E HN 0.628 nan 8.360 nan 0.000 0.456 15 G N -0.471 108.327 108.800 -0.004 0.000 2.776 15 G HA2 -0.171 3.793 3.960 0.006 0.000 0.209 15 G HA3 -0.171 3.793 3.960 0.006 0.000 0.209 15 G C 1.071 175.964 174.900 -0.012 0.000 1.145 15 G CA 0.459 45.555 45.100 -0.007 0.000 0.791 15 G HN 0.286 nan 8.290 nan 0.000 0.530 16 C N 0.199 119.504 119.300 0.008 0.000 3.336 16 C HA 0.437 4.901 4.460 0.006 0.000 0.291 16 C C 0.536 175.585 174.990 0.099 0.000 1.363 16 C CA -0.809 58.225 59.018 0.026 0.000 1.737 16 C CB -0.519 27.205 27.740 -0.026 0.000 2.274 16 C HN 0.247 nan 8.230 nan 0.000 0.663 17 M N 2.525 122.174 119.600 0.083 0.000 2.162 17 M HA 0.442 4.926 4.480 0.006 0.000 0.356 17 M C -0.012 176.347 176.300 0.099 0.000 1.303 17 M CA 0.303 55.645 55.300 0.069 0.000 1.116 17 M CB 0.415 33.042 32.600 0.045 0.000 1.632 17 M HN 0.212 nan 8.290 nan 0.000 0.469 18 V N 1.336 121.287 119.914 0.062 0.000 3.164 18 V HA 0.677 4.800 4.120 0.006 0.000 0.313 18 V C -0.845 175.240 176.094 -0.016 0.000 1.188 18 V CA -1.040 61.273 62.300 0.021 0.000 1.058 18 V CB 2.057 33.852 31.823 -0.047 0.000 1.110 18 V HN 0.843 nan 8.190 nan 0.000 0.453 19 Q N 0.255 120.035 119.800 -0.034 0.000 2.316 19 Q HA 0.742 5.085 4.340 0.006 0.000 0.264 19 Q C -1.818 174.152 176.000 -0.049 0.000 0.987 19 Q CA -0.626 55.160 55.803 -0.028 0.000 0.852 19 Q CB 2.155 30.889 28.738 -0.007 0.000 1.287 19 Q HN 0.781 nan 8.270 nan 0.000 0.448 20 V N 3.118 123.007 119.914 -0.041 0.000 2.487 20 V HA 0.489 4.613 4.120 0.006 0.000 0.298 20 V C -0.621 175.476 176.094 0.006 0.000 1.028 20 V CA -0.588 61.694 62.300 -0.029 0.000 0.860 20 V CB 1.982 33.773 31.823 -0.054 0.000 0.991 20 V HN 0.846 nan 8.190 nan 0.000 0.427 21 T N 3.297 117.867 114.554 0.026 0.000 2.824 21 T HA 0.429 4.783 4.350 0.006 0.000 0.282 21 T C -0.833 173.880 174.700 0.022 0.000 0.993 21 T CA -0.353 61.759 62.100 0.021 0.000 0.967 21 T CB 1.404 70.273 68.868 0.002 0.000 0.960 21 T HN 0.729 nan 8.240 nan 0.000 0.441 22 C N 3.703 123.001 119.300 -0.003 0.000 2.381 22 C HA 0.739 5.203 4.460 0.006 0.000 0.328 22 C C 1.418 176.356 174.990 -0.087 0.000 1.190 22 C CA 0.863 59.822 59.018 -0.098 0.000 1.369 22 C CB -0.856 26.834 27.740 -0.083 0.000 2.029 22 C HN 1.245 nan 8.230 nan 0.000 0.448 23 G N 4.760 113.492 108.800 -0.114 0.000 2.634 23 G HA2 -0.366 3.598 3.960 0.006 0.000 0.318 23 G HA3 -0.366 3.598 3.960 0.006 0.000 0.318 23 G C 1.160 176.036 174.900 -0.040 0.000 1.207 23 G CA 1.234 46.287 45.100 -0.078 0.000 0.987 23 G HN 1.365 nan 8.290 nan 0.000 0.547 24 T N 0.506 115.045 114.554 -0.025 0.000 3.086 24 T HA 0.408 4.762 4.350 0.006 0.000 0.250 24 T C 0.866 175.572 174.700 0.010 0.000 1.074 24 T CA 1.651 63.747 62.100 -0.007 0.000 0.988 24 T CB -0.285 68.580 68.868 -0.005 0.000 0.988 24 T HN 0.662 nan 8.240 nan 0.000 0.530 25 T N 2.332 116.894 114.554 0.013 0.000 2.767 25 T HA 0.529 4.882 4.350 0.006 0.000 0.288 25 T C -0.547 174.173 174.700 0.032 0.000 0.963 25 T CA -0.302 61.820 62.100 0.036 0.000 1.019 25 T CB 1.500 70.403 68.868 0.058 0.000 0.923 25 T HN 0.103 nan 8.240 nan 0.000 0.468 26 T N 4.536 119.114 114.554 0.039 0.000 2.863 26 T HA 0.740 5.094 4.350 0.006 0.000 0.285 26 T C -0.764 173.956 174.700 0.032 0.000 1.009 26 T CA -0.704 61.415 62.100 0.031 0.000 0.989 26 T CB 0.949 69.837 68.868 0.034 0.000 1.004 26 T HN 0.500 nan 8.240 nan 0.000 0.455 27 L N 0.436 121.660 121.223 0.002 0.000 2.669 27 L HA 0.703 5.047 4.340 0.006 0.000 0.255 27 L C -0.870 175.970 176.870 -0.049 0.000 1.123 27 L CA -1.200 53.626 54.840 -0.025 0.000 0.941 27 L CB 0.690 42.707 42.059 -0.070 0.000 1.552 27 L HN 0.315 nan 8.230 nan 0.000 0.394 28 N N -0.222 118.432 118.700 -0.078 0.000 2.509 28 N HA 0.672 5.415 4.740 0.006 0.000 0.287 28 N C -0.460 174.987 175.510 -0.104 0.000 1.121 28 N CA 0.127 53.132 53.050 -0.075 0.000 0.977 28 N CB 1.833 40.275 38.487 -0.075 0.000 1.167 28 N HN 0.989 nan 8.380 nan 0.000 0.476 29 G N 0.122 108.874 108.800 -0.081 0.000 2.630 29 G HA2 0.565 4.529 3.960 0.006 0.000 0.296 29 G HA3 0.565 4.529 3.960 0.006 0.000 0.296 29 G C -1.280 173.594 174.900 -0.045 0.000 1.285 29 G CA -0.532 44.516 45.100 -0.086 0.000 0.958 29 G HN 0.376 nan 8.290 nan 0.000 0.479 30 L N 0.945 122.153 121.223 -0.026 0.000 2.298 30 L HA 0.401 4.744 4.340 0.006 0.000 0.284 30 L C -1.334 175.621 176.870 0.142 0.000 1.013 30 L CA -0.838 53.983 54.840 -0.031 0.000 0.824 30 L CB 1.476 43.388 42.059 -0.244 0.000 1.221 30 L HN 0.638 nan 8.230 nan 0.000 0.418 31 W N 7.978 129.228 121.300 -0.083 0.000 2.288 31 W HA 0.490 5.154 4.660 0.005 0.000 0.325 31 W C -1.605 174.875 176.519 -0.065 0.000 1.019 31 W CA -1.105 56.209 57.345 -0.051 0.000 1.403 31 W CB 0.465 29.896 29.460 -0.049 0.000 1.226 31 W HN 0.240 nan 8.180 nan 0.000 0.391 32 L N 8.159 129.454 121.223 0.121 0.000 2.349 32 L HA 0.287 4.630 4.340 0.006 0.000 0.278 32 L C 0.523 177.407 176.870 0.024 0.000 0.996 32 L CA -0.786 53.991 54.840 -0.106 0.000 0.825 32 L CB 1.547 43.407 42.059 -0.331 0.000 1.243 32 L HN 0.383 nan 8.230 nan 0.000 0.412 33 D N 1.917 122.266 120.400 -0.086 0.000 3.845 33 D HA -0.277 4.366 4.640 0.006 0.000 0.144 33 D C 0.402 176.771 176.300 0.116 0.000 0.889 33 D CA 2.083 56.081 54.000 -0.003 0.000 1.096 33 D CB -0.286 40.566 40.800 0.087 0.000 0.515 33 D HN 0.936 nan 8.370 nan 0.000 0.525 34 D N 0.700 121.201 120.400 0.168 0.000 2.491 34 D HA 0.180 4.823 4.640 0.006 0.000 0.228 34 D C -0.384 176.012 176.300 0.160 0.000 1.183 34 D CA 0.056 54.193 54.000 0.228 0.000 0.827 34 D CB -0.090 40.789 40.800 0.132 0.000 0.989 34 D HN 0.128 nan 8.370 nan 0.000 0.494 35 T N -0.368 114.291 114.554 0.175 0.000 2.876 35 T HA 0.468 4.821 4.350 0.006 0.000 0.289 35 T C -0.500 174.187 174.700 -0.022 0.000 1.014 35 T CA -0.626 61.450 62.100 -0.039 0.000 0.986 35 T CB 2.495 71.244 68.868 -0.199 0.000 1.021 35 T HN -0.133 nan 8.240 nan 0.000 0.458 36 V N 3.538 123.318 119.914 -0.224 0.000 2.417 36 V HA 0.439 4.563 4.120 0.006 0.000 0.291 36 V C -1.156 174.727 176.094 -0.351 0.000 1.024 36 V CA -0.857 61.336 62.300 -0.178 0.000 0.861 36 V CB 0.724 32.414 31.823 -0.223 0.000 0.985 36 V HN 0.813 nan 8.190 nan 0.000 0.436 37 Y N 3.824 124.045 120.300 -0.132 0.000 2.342 37 Y HA 0.675 5.229 4.550 0.006 0.000 0.334 37 Y C 0.502 176.271 175.900 -0.220 0.000 1.067 37 Y CA -0.530 57.461 58.100 -0.182 0.000 1.128 37 Y CB 1.705 40.031 38.460 -0.223 0.000 1.200 37 Y HN 0.871 nan 8.280 nan 0.000 0.464 38 C N 1.408 120.638 119.300 -0.116 0.000 3.311 38 C HA 0.632 5.095 4.460 0.006 0.000 0.325 38 C C -3.102 171.731 174.990 -0.261 0.000 1.352 38 C CA -2.799 56.097 59.018 -0.202 0.000 1.308 38 C CB 1.636 29.256 27.740 -0.199 0.000 1.619 38 C HN 0.510 nan 8.230 nan 0.000 0.469 39 P HA 0.207 nan 4.420 nan 0.000 0.264 39 P C 0.783 177.892 177.300 -0.319 0.000 1.193 39 P CA 0.152 62.937 63.100 -0.525 0.000 0.763 39 P CB 0.441 31.515 31.700 -1.044 0.000 0.810 40 R N 3.462 123.869 120.500 -0.156 0.000 2.193 40 R HA -0.194 4.150 4.340 0.006 0.000 0.229 40 R C 1.370 177.750 176.300 0.133 0.000 1.110 40 R CA 1.643 57.707 56.100 -0.060 0.000 0.988 40 R CB -1.179 29.021 30.300 -0.167 0.000 0.871 40 R HN 0.553 nan 8.270 nan 0.000 0.458 41 H N -0.292 118.879 119.070 0.169 0.000 2.567 41 H HA 0.039 4.599 4.556 0.006 0.000 0.276 41 H C 1.651 177.079 175.328 0.166 0.000 1.016 41 H CA 0.597 56.830 56.048 0.308 0.000 1.186 41 H CB -0.251 29.674 29.762 0.271 0.000 1.351 41 H HN 0.078 nan 8.280 nan 0.000 0.605 42 V N 1.529 121.470 119.914 0.045 0.000 2.720 42 V HA -0.185 3.938 4.120 0.006 0.000 0.256 42 V C 1.987 178.162 176.094 0.134 0.000 1.082 42 V CA 1.759 64.103 62.300 0.074 0.000 1.101 42 V CB -0.668 31.163 31.823 0.013 0.000 0.693 42 V HN 0.788 nan 8.190 nan 0.000 0.479 43 I N -2.389 118.291 120.570 0.183 0.000 3.684 43 I HA 0.153 4.327 4.170 0.006 0.000 0.304 43 I C 0.664 176.817 176.117 0.061 0.000 1.278 43 I CA -0.148 61.226 61.300 0.123 0.000 1.272 43 I CB -0.733 37.371 38.000 0.172 0.000 1.029 43 I HN 0.169 nan 8.210 nan 0.000 0.458 44 C N 2.891 122.249 119.300 0.098 0.000 2.369 44 C HA 0.509 4.973 4.460 0.006 0.000 0.358 44 C C 1.424 176.428 174.990 0.023 0.000 1.274 44 C CA -0.233 58.802 59.018 0.029 0.000 1.935 44 C CB 0.609 28.378 27.740 0.048 0.000 2.431 44 C HN 0.601 nan 8.230 nan 0.000 0.545 45 T N 0.371 114.917 114.554 -0.014 0.000 2.924 45 T HA 0.513 4.867 4.350 0.006 0.000 0.301 45 T C 0.755 175.449 174.700 -0.011 0.000 1.120 45 T CA -0.098 61.996 62.100 -0.011 0.000 0.940 45 T CB 0.593 69.446 68.868 -0.025 0.000 1.591 45 T HN 0.751 nan 8.240 nan 0.000 0.578 46 A N 1.016 123.830 122.820 -0.011 0.000 2.810 46 A HA 0.322 4.646 4.320 0.006 0.000 0.247 46 A C 1.213 178.787 177.584 -0.015 0.000 1.576 46 A CA 0.263 52.295 52.037 -0.009 0.000 1.294 46 A CB -1.318 17.679 19.000 -0.005 0.000 0.976 46 A HN 0.868 nan 8.150 nan 0.000 0.631 47 E N -2.136 118.050 120.200 -0.023 0.000 1.837 47 E HA -0.104 4.250 4.350 0.006 0.000 0.194 47 E C -0.422 176.154 176.600 -0.039 0.000 0.926 47 E CA 0.300 56.684 56.400 -0.027 0.000 1.221 47 E CB -0.966 28.719 29.700 -0.025 0.000 3.585 47 E HN 0.292 nan 8.360 nan 0.000 0.813 48 D N 2.005 122.375 120.400 -0.050 0.000 2.117 48 D HA -0.111 4.532 4.640 0.006 0.000 0.197 48 D C 1.937 178.187 176.300 -0.084 0.000 0.987 48 D CA 2.414 56.366 54.000 -0.081 0.000 0.829 48 D CB -0.283 40.456 40.800 -0.102 0.000 0.961 48 D HN 0.246 nan 8.370 nan 0.000 0.460 49 M N 0.301 119.868 119.600 -0.055 0.000 2.153 49 M HA -0.202 4.282 4.480 0.006 0.000 0.253 49 M C 2.156 178.438 176.300 -0.029 0.000 1.081 49 M CA 1.124 56.402 55.300 -0.037 0.000 1.076 49 M CB -0.896 31.683 32.600 -0.035 0.000 1.350 49 M HN 0.009 nan 8.290 nan 0.000 0.401 50 L N -0.179 121.025 121.223 -0.031 0.000 2.046 50 L HA -0.071 4.272 4.340 0.006 0.000 0.208 50 L C 0.853 177.710 176.870 -0.022 0.000 1.077 50 L CA 1.848 56.675 54.840 -0.022 0.000 0.747 50 L CB -0.116 41.931 42.059 -0.021 0.000 0.896 50 L HN 0.577 nan 8.230 nan 0.000 0.432 51 N N -0.361 118.318 118.700 -0.036 0.000 2.732 51 N HA 0.187 4.930 4.740 0.006 0.000 0.235 51 N C -2.796 172.672 175.510 -0.070 0.000 1.466 51 N CA -0.836 52.193 53.050 -0.035 0.000 0.751 51 N CB 0.913 39.385 38.487 -0.025 0.000 1.317 51 N HN 0.065 nan 8.380 nan 0.000 0.525 52 P HA 0.205 nan 4.420 nan 0.000 0.284 52 P C -1.044 176.123 177.300 -0.222 0.000 1.253 52 P CA -0.383 62.558 63.100 -0.264 0.000 0.800 52 P CB 1.158 32.533 31.700 -0.542 0.000 0.961 53 N N 2.266 120.848 118.700 -0.197 0.000 2.546 53 N HA 0.097 4.840 4.740 0.006 0.000 0.238 53 N C 0.330 175.785 175.510 -0.093 0.000 0.984 53 N CA -0.304 52.699 53.050 -0.078 0.000 0.935 53 N CB 0.331 38.801 38.487 -0.030 0.000 1.122 53 N HN 0.258 nan 8.380 nan 0.000 0.510 54 Y N 2.172 122.493 120.300 0.035 0.000 2.293 54 Y HA -0.117 4.437 4.550 0.006 0.000 0.291 54 Y C 1.765 177.692 175.900 0.045 0.000 1.137 54 Y CA 0.983 59.111 58.100 0.046 0.000 1.202 54 Y CB 0.345 38.839 38.460 0.057 0.000 0.990 54 Y HN 0.517 nan 8.280 nan 0.000 0.537 55 E N 0.211 120.519 120.200 0.179 0.000 2.038 55 E HA -0.237 4.116 4.350 0.006 0.000 0.195 55 E C 1.742 178.389 176.600 0.077 0.000 1.000 55 E CA 1.781 58.249 56.400 0.112 0.000 0.803 55 E CB -0.415 29.333 29.700 0.080 0.000 0.750 55 E HN 0.408 nan 8.360 nan 0.000 0.448 56 D N -0.485 119.943 120.400 0.046 0.000 2.117 56 D HA -0.077 4.567 4.640 0.006 0.000 0.198 56 D C 1.722 178.027 176.300 0.008 0.000 0.982 56 D CA 0.737 54.747 54.000 0.018 0.000 0.828 56 D CB 0.021 40.819 40.800 -0.003 0.000 0.967 56 D HN 0.068 nan 8.370 nan 0.000 0.464 57 L N -0.199 121.020 121.223 -0.006 0.000 2.141 57 L HA -0.089 4.255 4.340 0.006 0.000 0.209 57 L C 2.168 179.054 176.870 0.026 0.000 1.094 57 L CA 0.340 55.168 54.840 -0.020 0.000 0.763 57 L CB -0.218 41.794 42.059 -0.078 0.000 0.908 57 L HN 0.197 nan 8.230 nan 0.000 0.437 58 L N -0.451 120.824 121.223 0.087 0.000 2.131 58 L HA -0.089 4.254 4.340 0.006 0.000 0.206 58 L C 2.181 179.124 176.870 0.122 0.000 1.087 58 L CA 1.327 56.248 54.840 0.135 0.000 0.767 58 L CB -0.261 41.916 42.059 0.197 0.000 0.917 58 L HN 0.073 nan 8.230 nan 0.000 0.441 59 I N -0.187 120.439 120.570 0.093 0.000 2.454 59 I HA -0.242 3.932 4.170 0.006 0.000 0.254 59 I C 2.230 178.378 176.117 0.051 0.000 1.156 59 I CA 1.347 62.696 61.300 0.082 0.000 1.433 59 I CB -0.283 37.749 38.000 0.053 0.000 1.082 59 I HN 0.226 nan 8.210 nan 0.000 0.432 60 R N 0.387 120.898 120.500 0.017 0.000 2.323 60 R HA 0.052 4.395 4.340 0.006 0.000 0.198 60 R C 0.079 176.339 176.300 -0.066 0.000 0.988 60 R CA 0.254 56.341 56.100 -0.022 0.000 1.041 60 R CB -0.128 30.151 30.300 -0.035 0.000 0.926 60 R HN 0.142 nan 8.270 nan 0.000 0.476 61 K N 1.139 121.500 120.400 -0.065 0.000 2.123 61 K HA 0.239 4.563 4.320 0.006 0.000 0.259 61 K C 0.202 176.716 176.600 -0.142 0.000 0.960 61 K CA -0.307 55.863 56.287 -0.195 0.000 0.872 61 K CB 1.960 34.284 32.500 -0.292 0.000 1.079 61 K HN -0.019 nan 8.250 nan 0.000 0.440 62 S N 0.502 116.029 115.700 -0.288 0.000 2.747 62 S HA 0.277 4.751 4.470 0.006 0.000 0.300 62 S C 0.833 175.326 174.600 -0.178 0.000 1.121 62 S CA -0.647 57.432 58.200 -0.202 0.000 0.995 62 S CB 0.966 63.893 63.200 -0.454 0.000 1.113 62 S HN 0.430 nan 8.310 nan 0.000 0.547 63 N N 1.666 120.419 118.700 0.088 0.000 2.149 63 N HA -0.148 4.596 4.740 0.006 0.000 0.188 63 N C 1.532 177.126 175.510 0.140 0.000 1.019 63 N CA 1.771 54.947 53.050 0.211 0.000 0.857 63 N CB -0.762 37.873 38.487 0.247 0.000 0.997 63 N HN 0.878 nan 8.380 nan 0.000 0.426 64 H N -1.697 117.394 119.070 0.035 0.000 2.539 64 H HA 0.325 4.885 4.556 0.006 0.000 0.267 64 H C 1.140 176.409 175.328 -0.099 0.000 0.982 64 H CA 0.291 56.331 56.048 -0.012 0.000 1.146 64 H CB -0.172 29.580 29.762 -0.016 0.000 1.382 64 H HN -0.031 nan 8.280 nan 0.000 0.577 65 S N 0.471 115.903 115.700 -0.447 0.000 2.419 65 S HA -0.024 4.449 4.470 0.006 0.000 0.233 65 S C 0.229 174.482 174.600 -0.578 0.000 1.016 65 S CA 0.647 58.496 58.200 -0.585 0.000 0.974 65 S CB -0.269 62.397 63.200 -0.890 0.000 0.786 65 S HN 0.265 nan 8.310 nan 0.000 0.492 66 F N 1.123 120.988 119.950 -0.142 0.000 2.415 66 F HA 0.537 5.067 4.527 0.006 0.000 0.348 66 F C -0.257 175.492 175.800 -0.085 0.000 1.119 66 F CA -1.090 56.838 58.000 -0.119 0.000 1.069 66 F CB 0.905 39.817 39.000 -0.147 0.000 1.124 66 F HN -0.057 nan 8.300 nan 0.000 0.472 67 L N 5.174 126.446 121.223 0.082 0.000 2.280 67 L HA 0.653 4.997 4.340 0.006 0.000 0.287 67 L C -1.050 175.818 176.870 -0.004 0.000 1.023 67 L CA -0.512 54.341 54.840 0.022 0.000 0.819 67 L CB 1.154 43.212 42.059 -0.002 0.000 1.212 67 L HN 0.378 nan 8.230 nan 0.000 0.420 68 V N 5.413 125.295 119.914 -0.053 0.000 2.409 68 V HA 0.494 4.618 4.120 0.006 0.000 0.291 68 V C -0.538 175.470 176.094 -0.143 0.000 1.020 68 V CA -0.575 61.652 62.300 -0.121 0.000 0.848 68 V CB 1.538 33.236 31.823 -0.207 0.000 0.990 68 V HN 0.742 nan 8.190 nan 0.000 0.430 69 Q N 3.794 123.522 119.800 -0.119 0.000 2.327 69 Q HA 0.718 5.062 4.340 0.006 0.000 0.270 69 Q C -0.471 175.474 176.000 -0.091 0.000 1.022 69 Q CA -0.597 55.150 55.803 -0.094 0.000 0.773 69 Q CB 2.519 31.232 28.738 -0.043 0.000 1.251 69 Q HN 0.784 nan 8.270 nan 0.000 0.457 70 A N 2.478 125.234 122.820 -0.107 0.000 2.444 70 A HA 0.686 5.009 4.320 0.006 0.000 0.332 70 A C 0.898 178.515 177.584 0.055 0.000 1.430 70 A CA 0.391 52.422 52.037 -0.010 0.000 0.975 70 A CB -0.239 18.748 19.000 -0.021 0.000 1.147 70 A HN 0.990 nan 8.150 nan 0.000 0.524 71 G N 2.368 111.202 108.800 0.057 0.000 2.543 71 G HA2 -0.386 3.577 3.960 0.006 0.000 0.286 71 G HA3 -0.386 3.577 3.960 0.006 0.000 0.286 71 G C 0.956 175.875 174.900 0.033 0.000 1.153 71 G CA 0.749 45.881 45.100 0.054 0.000 0.968 71 G HN 0.843 nan 8.290 nan 0.000 0.544 72 N N -0.447 118.273 118.700 0.032 0.000 2.254 72 N HA 0.305 5.048 4.740 0.006 0.000 0.190 72 N C 0.576 176.093 175.510 0.012 0.000 1.107 72 N CA 0.298 53.360 53.050 0.020 0.000 0.869 72 N CB 0.304 38.804 38.487 0.022 0.000 0.983 72 N HN 0.386 nan 8.380 nan 0.000 0.487 73 V N 1.846 121.770 119.914 0.015 0.000 2.555 73 V HA 0.075 4.198 4.120 0.006 0.000 0.286 73 V C 0.295 176.367 176.094 -0.037 0.000 1.044 73 V CA 0.019 62.321 62.300 0.004 0.000 1.026 73 V CB 1.378 33.220 31.823 0.032 0.000 0.981 73 V HN 0.240 nan 8.190 nan 0.000 0.480 74 Q N 4.205 123.981 119.800 -0.041 0.000 2.278 74 Q HA 0.470 4.814 4.340 0.006 0.000 0.257 74 Q C -1.066 174.875 176.000 -0.098 0.000 0.928 74 Q CA -0.398 55.366 55.803 -0.066 0.000 0.932 74 Q CB 1.460 30.174 28.738 -0.040 0.000 1.221 74 Q HN 0.639 nan 8.270 nan 0.000 0.434 75 L N 3.178 124.301 121.223 -0.166 0.000 2.325 75 L HA 0.503 4.846 4.340 0.006 0.000 0.279 75 L C 0.372 177.164 176.870 -0.131 0.000 1.054 75 L CA -0.550 54.166 54.840 -0.208 0.000 0.804 75 L CB 1.304 43.106 42.059 -0.428 0.000 1.200 75 L HN 0.391 nan 8.230 nan 0.000 0.436 76 R N 1.789 122.236 120.500 -0.088 0.000 2.229 76 R HA 0.420 4.763 4.340 0.006 0.000 0.328 76 R C -1.052 175.227 176.300 -0.036 0.000 1.009 76 R CA -0.593 55.483 56.100 -0.040 0.000 0.864 76 R CB 1.182 31.474 30.300 -0.014 0.000 1.085 76 R HN 0.412 nan 8.270 nan 0.000 0.453 77 V N 7.531 127.441 119.914 -0.007 0.000 2.521 77 V HA 0.062 4.186 4.120 0.006 0.000 0.286 77 V C 1.152 177.274 176.094 0.047 0.000 1.034 77 V CA 0.210 62.515 62.300 0.008 0.000 1.045 77 V CB 0.896 32.752 31.823 0.056 0.000 0.974 77 V HN 0.817 nan 8.190 nan 0.000 0.480 78 I N 1.618 122.206 120.570 0.030 0.000 3.966 78 I HA 0.778 4.951 4.170 0.006 0.000 0.324 78 I C 0.436 176.575 176.117 0.036 0.000 1.517 78 I CA -0.128 61.196 61.300 0.041 0.000 1.117 78 I CB 0.690 38.703 38.000 0.021 0.000 1.190 78 I HN 0.666 nan 8.210 nan 0.000 0.466 79 G N 1.531 110.362 108.800 0.053 0.000 2.361 79 G HA2 0.426 4.390 3.960 0.006 0.000 0.299 79 G HA3 0.426 4.390 3.960 0.006 0.000 0.299 79 G C -1.763 173.158 174.900 0.036 0.000 1.544 79 G CA -0.548 44.559 45.100 0.011 0.000 0.860 79 G HN 0.552 nan 8.290 nan 0.000 0.610 80 H N -1.702 117.315 119.070 -0.088 0.000 3.079 80 H HA 0.846 5.405 4.556 0.006 0.000 0.356 80 H C -0.770 174.496 175.328 -0.104 0.000 1.221 80 H CA -0.414 55.539 56.048 -0.159 0.000 1.185 80 H CB 1.511 31.138 29.762 -0.226 0.000 1.882 80 H HN 1.321 nan 8.280 nan 0.000 0.543 81 S N 2.164 117.825 115.700 -0.064 0.000 2.607 81 S HA 0.521 4.995 4.470 0.006 0.000 0.273 81 S C -0.667 173.915 174.600 -0.031 0.000 1.148 81 S CA -1.105 57.059 58.200 -0.059 0.000 0.833 81 S CB 2.638 65.791 63.200 -0.079 0.000 1.130 81 S HN 0.737 nan 8.310 nan 0.000 0.470 82 M N 1.932 121.528 119.600 -0.007 0.000 2.238 82 M HA 0.452 4.935 4.480 0.006 0.000 0.350 82 M C -0.881 175.406 176.300 -0.023 0.000 1.138 82 M CA -0.177 55.115 55.300 -0.012 0.000 1.040 82 M CB 1.420 34.032 32.600 0.021 0.000 1.639 82 M HN 0.866 nan 8.290 nan 0.000 0.451 83 Q N 5.407 125.187 119.800 -0.033 0.000 2.347 83 Q HA 0.296 4.639 4.340 0.006 0.000 0.265 83 Q C -0.400 175.571 176.000 -0.048 0.000 1.024 83 Q CA -0.474 55.314 55.803 -0.024 0.000 0.731 83 Q CB 0.765 29.506 28.738 0.005 0.000 1.245 83 Q HN 1.081 nan 8.270 nan 0.000 0.472 84 N N 1.556 120.227 118.700 -0.048 0.000 1.276 84 N HA -0.312 4.432 4.740 0.006 0.000 0.137 84 N C 0.219 175.670 175.510 -0.099 0.000 0.642 84 N CA 2.146 55.157 53.050 -0.065 0.000 0.986 84 N CB -1.172 37.269 38.487 -0.076 0.000 1.277 84 N HN 0.693 nan 8.380 nan 0.000 0.495 85 C N 1.895 121.122 119.300 -0.122 0.000 2.754 85 C HA 0.436 4.899 4.460 0.006 0.000 0.276 85 C C 0.876 175.813 174.990 -0.089 0.000 1.264 85 C CA -0.453 58.479 59.018 -0.144 0.000 1.700 85 C CB -1.345 26.317 27.740 -0.130 0.000 1.885 85 C HN 0.169 nan 8.230 nan 0.000 0.607 86 L N 0.782 121.952 121.223 -0.089 0.000 2.331 86 L HA 0.531 4.875 4.340 0.006 0.000 0.275 86 L C -0.245 176.571 176.870 -0.089 0.000 1.022 86 L CA -0.470 54.326 54.840 -0.073 0.000 0.812 86 L CB 1.192 43.221 42.059 -0.050 0.000 1.257 86 L HN 0.025 nan 8.230 nan 0.000 0.435 87 L N 2.629 123.779 121.223 -0.122 0.000 2.334 87 L HA 0.448 4.792 4.340 0.006 0.000 0.277 87 L C 0.083 176.822 176.870 -0.217 0.000 1.075 87 L CA -0.542 54.199 54.840 -0.165 0.000 0.804 87 L CB 1.165 43.083 42.059 -0.236 0.000 1.174 87 L HN 0.527 nan 8.230 nan 0.000 0.438 88 R N 4.454 124.812 120.500 -0.237 0.000 2.312 88 R HA 0.445 4.788 4.340 0.006 0.000 0.310 88 R C -1.178 174.936 176.300 -0.311 0.000 1.064 88 R CA -0.546 55.353 56.100 -0.336 0.000 0.983 88 R CB 0.932 31.084 30.300 -0.246 0.000 1.139 88 R HN 0.522 nan 8.270 nan 0.000 0.536 89 L N 2.976 123.982 121.223 -0.362 0.000 2.265 89 L HA 0.398 4.741 4.340 0.006 0.000 0.288 89 L C 0.535 177.269 176.870 -0.226 0.000 1.058 89 L CA -0.426 54.234 54.840 -0.300 0.000 0.809 89 L CB 1.063 42.902 42.059 -0.366 0.000 1.179 89 L HN 0.212 nan 8.230 nan 0.000 0.429 90 K N 3.297 123.611 120.400 -0.143 0.000 2.249 90 K HA 0.515 4.839 4.320 0.006 0.000 0.280 90 K C -0.636 175.921 176.600 -0.071 0.000 1.033 90 K CA -0.492 55.741 56.287 -0.089 0.000 0.946 90 K CB 1.251 33.718 32.500 -0.055 0.000 1.005 90 K HN 0.506 nan 8.250 nan 0.000 0.469 91 V N 0.461 120.347 119.914 -0.047 0.000 2.960 91 V HA 0.289 4.412 4.120 0.006 0.000 0.315 91 V C 0.456 176.555 176.094 0.008 0.000 1.087 91 V CA -0.704 61.562 62.300 -0.057 0.000 0.982 91 V CB 1.723 33.445 31.823 -0.168 0.000 1.039 91 V HN 0.914 nan 8.190 nan 0.000 0.437 92 D N 0.073 120.475 120.400 0.003 0.000 2.347 92 D HA 0.018 4.662 4.640 0.006 0.000 0.215 92 D C 0.621 176.963 176.300 0.071 0.000 0.976 92 D CA 0.623 54.642 54.000 0.030 0.000 0.884 92 D CB -0.091 40.718 40.800 0.016 0.000 0.915 92 D HN 0.635 nan 8.370 nan 0.000 0.526 93 T N -0.289 114.336 114.554 0.119 0.000 2.856 93 T HA 0.404 4.758 4.350 0.006 0.000 0.283 93 T C -0.682 174.244 174.700 0.376 0.000 1.008 93 T CA -0.770 61.468 62.100 0.230 0.000 0.997 93 T CB 1.964 71.014 68.868 0.303 0.000 0.992 93 T HN -0.013 nan 8.240 nan 0.000 0.454 94 S N 2.370 118.222 115.700 0.254 0.000 2.499 94 S HA 0.234 4.707 4.470 0.006 0.000 0.279 94 S C 0.158 174.722 174.600 -0.059 0.000 1.219 94 S CA -0.765 57.524 58.200 0.148 0.000 1.062 94 S CB 0.059 63.290 63.200 0.051 0.000 0.978 94 S HN 0.607 nan 8.310 nan 0.000 0.489 95 N N 5.765 124.124 118.700 -0.568 0.000 2.429 95 N HA 0.137 4.880 4.740 0.006 0.000 0.271 95 N C -1.376 173.795 175.510 -0.565 0.000 1.272 95 N CA -1.777 50.505 53.050 -1.280 0.000 0.921 95 N CB 1.085 38.443 38.487 -1.882 0.000 1.128 95 N HN 0.442 nan 8.380 nan 0.000 0.481 96 P HA -0.088 nan 4.420 nan 0.000 0.226 96 P C 0.144 177.336 177.300 -0.181 0.000 1.153 96 P CA 1.150 64.134 63.100 -0.193 0.000 0.777 96 P CB 0.360 31.992 31.700 -0.112 0.000 0.794 97 K N -0.647 119.602 120.400 -0.252 0.000 2.387 97 K HA 0.120 4.443 4.320 0.006 0.000 0.198 97 K C 0.180 176.683 176.600 -0.162 0.000 1.022 97 K CA -0.000 56.184 56.287 -0.172 0.000 1.128 97 K CB -0.099 32.311 32.500 -0.150 0.000 0.853 97 K HN 0.047 nan 8.250 nan 0.000 0.523 98 T N 4.605 119.036 114.554 -0.204 0.000 2.822 98 T HA 0.021 4.375 4.350 0.006 0.000 0.288 98 T C -1.908 172.780 174.700 -0.020 0.000 0.991 98 T CA -0.713 61.311 62.100 -0.127 0.000 1.176 98 T CB 0.345 69.148 68.868 -0.107 0.000 0.951 98 T HN 0.174 nan 8.240 nan 0.000 0.526 99 P HA 0.293 nan 4.420 nan 0.000 0.280 99 P C -0.271 177.117 177.300 0.146 0.000 1.272 99 P CA -0.937 62.197 63.100 0.056 0.000 0.819 99 P CB 0.871 32.587 31.700 0.026 0.000 1.122 100 K N 0.862 121.311 120.400 0.082 0.000 2.451 100 K HA 0.096 4.419 4.320 0.006 0.000 0.280 100 K C -0.715 175.956 176.600 0.118 0.000 1.020 100 K CA 0.208 56.530 56.287 0.059 0.000 1.008 100 K CB -0.231 32.271 32.500 0.004 0.000 0.917 100 K HN 0.569 nan 8.250 nan 0.000 0.478 101 Y N 0.673 120.948 120.300 -0.040 0.000 2.670 101 Y HA 0.517 5.070 4.550 0.006 0.000 0.334 101 Y C -1.681 174.180 175.900 -0.064 0.000 1.185 101 Y CA -1.265 56.817 58.100 -0.030 0.000 1.053 101 Y CB 1.159 39.700 38.460 0.135 0.000 1.298 101 Y HN 0.535 nan 8.280 nan 0.000 0.459 102 K N 1.162 121.611 120.400 0.083 0.000 2.522 102 K HA 0.586 4.910 4.320 0.006 0.000 0.275 102 K C -2.017 174.798 176.600 0.359 0.000 1.006 102 K CA -0.891 55.382 56.287 -0.024 0.000 0.890 102 K CB 2.645 35.109 32.500 -0.060 0.000 1.475 102 K HN 0.694 nan 8.250 nan 0.000 0.441 103 F N 1.486 121.530 119.950 0.157 0.000 2.427 103 F HA 0.424 4.955 4.527 0.006 0.000 0.346 103 F C 0.171 176.007 175.800 0.059 0.000 1.120 103 F CA -1.215 56.860 58.000 0.126 0.000 1.033 103 F CB 2.236 41.272 39.000 0.060 0.000 1.126 103 F HN 0.293 nan 8.300 nan 0.000 0.462 104 V N 1.456 121.517 119.914 0.246 0.000 2.823 104 V HA 0.609 4.732 4.120 0.006 0.000 0.312 104 V C -0.874 175.293 176.094 0.122 0.000 1.072 104 V CA -1.198 61.185 62.300 0.137 0.000 0.937 104 V CB 2.008 33.882 31.823 0.086 0.000 1.013 104 V HN 0.855 nan 8.190 nan 0.000 0.430 105 R N 2.681 123.249 120.500 0.115 0.000 2.215 105 R HA 0.605 4.949 4.340 0.006 0.000 0.336 105 R C -0.814 175.613 176.300 0.211 0.000 0.996 105 R CA -0.669 55.535 56.100 0.172 0.000 0.847 105 R CB 1.085 31.437 30.300 0.088 0.000 1.127 105 R HN 0.861 nan 8.270 nan 0.000 0.465 106 I N 2.786 123.507 120.570 0.251 0.000 2.720 106 I HA 0.015 4.188 4.170 0.006 0.000 0.287 106 I C 0.038 176.254 176.117 0.164 0.000 1.090 106 I CA 0.279 61.652 61.300 0.123 0.000 1.384 106 I CB 1.177 39.175 38.000 -0.005 0.000 1.420 106 I HN 0.561 nan 8.210 nan 0.000 0.575 107 Q N 6.651 126.522 119.800 0.119 0.000 2.221 107 Q HA 0.418 4.761 4.340 0.006 0.000 0.242 107 Q C -2.258 173.801 176.000 0.097 0.000 0.940 107 Q CA -1.892 53.992 55.803 0.134 0.000 0.896 107 Q CB 0.500 29.308 28.738 0.115 0.000 1.226 107 Q HN 0.353 nan 8.270 nan 0.000 0.463 108 P HA 0.008 nan 4.420 nan 0.000 0.267 108 P C 0.651 177.962 177.300 0.018 0.000 1.200 108 P CA 1.067 64.189 63.100 0.037 0.000 0.772 108 P CB 0.376 32.074 31.700 -0.004 0.000 0.855 109 G N 0.695 109.485 108.800 -0.017 0.000 2.299 109 G HA2 -0.232 3.731 3.960 0.006 0.000 0.237 109 G HA3 -0.232 3.731 3.960 0.006 0.000 0.237 109 G C 0.119 175.011 174.900 -0.013 0.000 1.027 109 G CA -0.253 44.830 45.100 -0.028 0.000 0.619 109 G HN 0.597 nan 8.290 nan 0.000 0.513 110 Q N 1.223 121.035 119.800 0.021 0.000 2.368 110 Q HA 0.530 4.874 4.340 0.006 0.000 0.237 110 Q C 0.525 176.549 176.000 0.040 0.000 0.987 110 Q CA 0.566 56.395 55.803 0.043 0.000 0.896 110 Q CB 1.006 29.782 28.738 0.064 0.000 1.241 110 Q HN 0.561 nan 8.270 nan 0.000 0.485 111 T N -1.412 113.162 114.554 0.033 0.000 2.950 111 T HA 0.805 5.159 4.350 0.006 0.000 0.288 111 T C -0.559 174.185 174.700 0.074 0.000 1.035 111 T CA -0.751 61.299 62.100 -0.083 0.000 1.028 111 T CB 0.838 69.623 68.868 -0.137 0.000 1.109 111 T HN 0.550 nan 8.240 nan 0.000 0.514 112 F N -2.224 117.650 119.950 -0.127 0.000 2.773 112 F HA 0.735 5.266 4.527 0.006 0.000 0.314 112 F C -0.976 174.674 175.800 -0.250 0.000 1.160 112 F CA -1.325 56.586 58.000 -0.148 0.000 0.920 112 F CB 0.874 39.790 39.000 -0.140 0.000 1.323 112 F HN 0.565 nan 8.300 nan 0.000 0.457 113 S N 0.963 116.534 115.700 -0.216 0.000 2.541 113 S HA 0.727 5.201 4.470 0.006 0.000 0.283 113 S C -0.775 173.617 174.600 -0.346 0.000 1.196 113 S CA -0.699 57.216 58.200 -0.475 0.000 1.062 113 S CB 1.685 64.411 63.200 -0.791 0.000 1.009 113 S HN 0.538 nan 8.310 nan 0.000 0.502 114 V N 3.685 123.385 119.914 -0.356 0.000 2.459 114 V HA 0.395 4.519 4.120 0.006 0.000 0.295 114 V C -0.578 175.411 176.094 -0.176 0.000 1.029 114 V CA -0.734 61.439 62.300 -0.213 0.000 0.874 114 V CB 1.472 32.929 31.823 -0.609 0.000 0.985 114 V HN 0.699 nan 8.190 nan 0.000 0.438 115 L N 5.537 126.864 121.223 0.173 0.000 2.287 115 L HA 0.718 5.062 4.340 0.006 0.000 0.280 115 L C 0.644 177.569 176.870 0.092 0.000 1.055 115 L CA -0.082 54.844 54.840 0.143 0.000 0.863 115 L CB 0.585 42.780 42.059 0.227 0.000 1.245 115 L HN 0.751 nan 8.230 nan 0.000 0.432 116 A N 4.574 127.416 122.820 0.035 0.000 2.492 116 A HA 0.462 4.785 4.320 0.006 0.000 0.254 116 A C -0.214 177.400 177.584 0.050 0.000 1.091 116 A CA -0.092 51.994 52.037 0.082 0.000 0.768 116 A CB -0.335 18.752 19.000 0.144 0.000 1.028 116 A HN 0.793 nan 8.150 nan 0.000 0.498 117 C N 1.592 120.814 119.300 -0.130 0.000 2.712 117 C HA 0.734 5.197 4.460 0.006 0.000 0.308 117 C C -1.054 173.657 174.990 -0.465 0.000 1.201 117 C CA -0.610 58.334 59.018 -0.124 0.000 1.554 117 C CB 0.788 28.504 27.740 -0.039 0.000 2.117 117 C HN 0.795 nan 8.230 nan 0.000 0.480 118 Y N 0.824 121.180 120.300 0.093 0.000 2.421 118 Y HA 0.339 4.892 4.550 0.005 0.000 0.339 118 Y C 0.592 176.527 175.900 0.060 0.000 0.996 118 Y CA -0.603 57.546 58.100 0.082 0.000 1.046 118 Y CB 0.938 39.447 38.460 0.081 0.000 1.226 118 Y HN 0.908 nan 8.280 nan 0.000 0.445 119 N N 1.476 120.270 118.700 0.157 0.000 2.721 119 N HA -0.229 4.515 4.740 0.006 0.000 0.249 119 N C 0.976 176.527 175.510 0.068 0.000 1.072 119 N CA 0.849 53.959 53.050 0.099 0.000 0.710 119 N CB -0.852 37.699 38.487 0.107 0.000 0.993 119 N HN 1.231 nan 8.380 nan 0.000 0.547 120 G N -1.731 107.097 108.800 0.048 0.000 2.168 120 G HA2 -0.353 3.610 3.960 0.006 0.000 0.263 120 G HA3 -0.353 3.610 3.960 0.006 0.000 0.263 120 G C -0.050 174.885 174.900 0.059 0.000 0.977 120 G CA 0.534 45.657 45.100 0.038 0.000 0.659 120 G HN 0.495 nan 8.290 nan 0.000 0.533 121 S N 1.727 117.478 115.700 0.085 0.000 2.448 121 S HA 0.556 5.030 4.470 0.006 0.000 0.320 121 S C -2.244 172.426 174.600 0.116 0.000 1.071 121 S CA -0.978 57.280 58.200 0.096 0.000 1.113 121 S CB 2.203 65.465 63.200 0.103 0.000 0.972 121 S HN 0.168 nan 8.310 nan 0.000 0.465 122 P HA 0.061 nan 4.420 nan 0.000 0.264 122 P C 0.423 177.804 177.300 0.135 0.000 1.193 122 P CA 0.138 63.301 63.100 0.105 0.000 0.763 122 P CB 0.630 32.380 31.700 0.083 0.000 0.810 123 S N 1.861 117.666 115.700 0.176 0.000 2.589 123 S HA 0.467 4.941 4.470 0.006 0.000 0.235 123 S C 0.625 175.316 174.600 0.151 0.000 1.051 123 S CA 0.321 58.631 58.200 0.183 0.000 0.978 123 S CB 0.101 63.465 63.200 0.272 0.000 0.929 123 S HN 0.581 nan 8.310 nan 0.000 0.523 124 G N 0.137 109.027 108.800 0.151 0.000 2.547 124 G HA2 0.527 4.490 3.960 0.006 0.000 0.291 124 G HA3 0.527 4.490 3.960 0.006 0.000 0.291 124 G C -2.182 172.788 174.900 0.117 0.000 1.471 124 G CA -0.122 45.062 45.100 0.139 0.000 0.798 124 G HN 0.797 nan 8.290 nan 0.000 0.504 125 V N 0.940 120.919 119.914 0.110 0.000 2.808 125 V HA 0.931 5.054 4.120 0.006 0.000 0.308 125 V C -1.547 174.577 176.094 0.050 0.000 1.099 125 V CA -0.793 61.516 62.300 0.016 0.000 0.920 125 V CB 1.564 33.429 31.823 0.070 0.000 1.014 125 V HN 1.524 nan 8.190 nan 0.000 0.425 126 Y N 2.595 122.844 120.300 -0.085 0.000 2.656 126 Y HA 0.798 5.352 4.550 0.006 0.000 0.334 126 Y C -0.943 174.826 175.900 -0.219 0.000 1.179 126 Y CA -1.258 56.750 58.100 -0.153 0.000 1.050 126 Y CB 1.465 39.818 38.460 -0.178 0.000 1.308 126 Y HN 0.588 nan 8.280 nan 0.000 0.456 127 Q N 0.928 120.684 119.800 -0.073 0.000 2.241 127 Q HA 0.685 5.028 4.340 0.006 0.000 0.254 127 Q C -1.600 174.241 176.000 -0.265 0.000 0.917 127 Q CA -0.131 55.522 55.803 -0.251 0.000 0.919 127 Q CB 1.560 30.129 28.738 -0.281 0.000 1.237 127 Q HN 0.889 nan 8.270 nan 0.000 0.434 128 C N 2.403 121.404 119.300 -0.497 0.000 2.802 128 C HA 0.962 5.425 4.460 0.006 0.000 0.307 128 C C -0.651 173.921 174.990 -0.696 0.000 1.222 128 C CA -0.530 58.139 59.018 -0.582 0.000 1.580 128 C CB 1.527 28.793 27.740 -0.790 0.000 2.119 128 C HN 0.927 nan 8.230 nan 0.000 0.479 129 A N 2.818 125.354 122.820 -0.475 0.000 2.324 129 A HA 0.738 5.061 4.320 0.006 0.000 0.330 129 A C -0.383 177.048 177.584 -0.255 0.000 1.165 129 A CA -0.457 51.369 52.037 -0.353 0.000 0.813 129 A CB 0.690 19.544 19.000 -0.242 0.000 1.197 129 A HN 0.891 nan 8.150 nan 0.000 0.484 130 M N 3.386 122.925 119.600 -0.101 0.000 2.364 130 M HA 0.187 4.670 4.480 0.006 0.000 0.342 130 M C 0.358 176.629 176.300 -0.049 0.000 1.601 130 M CA -0.150 55.147 55.300 -0.004 0.000 1.156 130 M CB -0.306 32.319 32.600 0.041 0.000 1.912 130 M HN 0.606 nan 8.290 nan 0.000 0.460 131 R N 5.861 126.334 120.500 -0.045 0.000 2.694 131 R HA 0.160 4.503 4.340 0.006 0.000 0.268 131 R C -1.707 174.524 176.300 -0.114 0.000 1.061 131 R CA -1.822 54.237 56.100 -0.068 0.000 1.133 131 R CB -0.823 29.453 30.300 -0.040 0.000 1.020 131 R HN 0.459 nan 8.270 nan 0.000 0.475 132 P HA -0.161 nan 4.420 nan 0.000 0.218 132 P C 0.554 177.644 177.300 -0.349 0.000 1.146 132 P CA 1.421 64.407 63.100 -0.190 0.000 0.820 132 P CB 0.118 31.756 31.700 -0.103 0.000 0.778 133 N N -1.710 116.876 118.700 -0.190 0.000 2.370 133 N HA -0.109 4.635 4.740 0.006 0.000 0.198 133 N C 0.054 175.620 175.510 0.094 0.000 1.156 133 N CA -0.052 52.951 53.050 -0.079 0.000 0.839 133 N CB -1.305 37.224 38.487 0.069 0.000 0.989 133 N HN 0.261 nan 8.380 nan 0.000 0.468 134 H N -1.924 117.272 119.070 0.210 0.000 3.080 134 H HA -0.155 4.404 4.556 0.006 0.000 0.254 134 H C -0.237 175.323 175.328 0.386 0.000 1.179 134 H CA 1.321 57.546 56.048 0.297 0.000 1.144 134 H CB -2.611 27.364 29.762 0.354 0.000 1.261 134 H HN 0.644 nan 8.280 nan 0.000 0.333 135 T N -0.930 113.825 114.554 0.335 0.000 2.948 135 T HA 0.741 5.094 4.350 0.006 0.000 0.285 135 T C 0.804 175.591 174.700 0.144 0.000 1.019 135 T CA -0.609 61.639 62.100 0.247 0.000 1.013 135 T CB 2.843 71.801 68.868 0.149 0.000 1.117 135 T HN 0.392 nan 8.240 nan 0.000 0.533 136 I N -2.050 118.608 120.570 0.148 0.000 2.689 136 I HA 0.584 4.758 4.170 0.006 0.000 0.299 136 I C -0.736 175.465 176.117 0.139 0.000 1.059 136 I CA -1.413 59.931 61.300 0.074 0.000 1.055 136 I CB 2.302 40.300 38.000 -0.004 0.000 1.243 136 I HN 0.516 nan 8.210 nan 0.000 0.425 137 K N 4.675 125.105 120.400 0.049 0.000 2.180 137 K HA 0.399 4.723 4.320 0.006 0.000 0.250 137 K C 0.322 176.968 176.600 0.077 0.000 1.135 137 K CA -0.273 56.051 56.287 0.061 0.000 1.037 137 K CB 0.911 33.386 32.500 -0.041 0.000 1.624 137 K HN 0.888 nan 8.250 nan 0.000 0.382 138 G N 0.229 109.229 108.800 0.333 0.000 2.532 138 G HA2 0.173 4.136 3.960 0.006 0.000 0.291 138 G HA3 0.173 4.136 3.960 0.006 0.000 0.291 138 G C -0.821 173.907 174.900 -0.286 0.000 1.349 138 G CA -0.476 44.606 45.100 -0.031 0.000 1.038 138 G HN 0.311 nan 8.290 nan 0.000 0.518 139 S N -0.523 114.704 115.700 -0.788 0.000 2.745 139 S HA 0.671 5.144 4.470 0.006 0.000 0.283 139 S C -1.489 172.731 174.600 -0.633 0.000 1.170 139 S CA -0.660 57.200 58.200 -0.566 0.000 1.119 139 S CB -0.348 62.464 63.200 -0.646 0.000 1.035 139 S HN 0.319 nan 8.310 nan 0.000 0.483 140 F N 3.821 123.709 119.950 -0.105 0.000 2.569 140 F HA 0.600 5.131 4.527 0.006 0.000 0.312 140 F C -0.178 175.728 175.800 0.176 0.000 1.109 140 F CA -0.881 57.104 58.000 -0.025 0.000 0.919 140 F CB 1.655 40.436 39.000 -0.364 0.000 1.211 140 F HN 0.259 nan 8.300 nan 0.000 0.446 141 L N 1.032 122.569 121.223 0.523 0.000 2.271 141 L HA 0.482 4.826 4.340 0.006 0.000 0.265 141 L C -0.286 176.848 176.870 0.440 0.000 1.013 141 L CA -1.245 53.825 54.840 0.384 0.000 0.820 141 L CB 1.515 43.694 42.059 0.200 0.000 1.352 141 L HN 0.545 nan 8.230 nan 0.000 0.443 142 N N 0.425 119.300 118.700 0.291 0.000 2.292 142 N HA 0.151 4.894 4.740 0.006 0.000 0.258 142 N C 0.729 176.445 175.510 0.344 0.000 1.261 142 N CA 1.084 54.287 53.050 0.254 0.000 0.845 142 N CB 0.250 38.834 38.487 0.162 0.000 1.064 142 N HN 0.915 nan 8.380 nan 0.000 0.471 143 G N 0.323 109.290 108.800 0.277 0.000 2.176 143 G HA2 -0.318 3.645 3.960 0.006 0.000 0.232 143 G HA3 -0.318 3.645 3.960 0.006 0.000 0.232 143 G C 0.803 175.769 174.900 0.109 0.000 0.986 143 G CA 0.315 45.571 45.100 0.259 0.000 0.643 143 G HN 0.664 nan 8.290 nan 0.000 0.522 144 S N -1.111 114.630 115.700 0.069 0.000 2.558 144 S HA 0.291 4.765 4.470 0.006 0.000 0.217 144 S C 1.288 175.875 174.600 -0.022 0.000 0.975 144 S CA 0.531 58.631 58.200 -0.167 0.000 0.912 144 S CB -0.078 63.166 63.200 0.074 0.000 0.776 144 S HN 0.779 nan 8.310 nan 0.000 0.526 145 C N 2.415 121.724 119.300 0.015 0.000 2.634 145 C HA 0.510 4.973 4.460 0.006 0.000 0.417 145 C C 1.948 176.829 174.990 -0.182 0.000 1.334 145 C CA 0.954 59.904 59.018 -0.113 0.000 1.829 145 C CB -0.557 27.119 27.740 -0.107 0.000 2.665 145 C HN 0.940 nan 8.230 nan 0.000 0.614 146 G N 2.940 111.576 108.800 -0.274 0.000 2.217 146 G HA2 -0.221 3.742 3.960 0.006 0.000 0.246 146 G HA3 -0.221 3.742 3.960 0.006 0.000 0.246 146 G C 0.281 175.104 174.900 -0.129 0.000 0.990 146 G CA 0.253 45.206 45.100 -0.244 0.000 0.627 146 G HN 0.791 nan 8.290 nan 0.000 0.522 147 S N 0.246 115.915 115.700 -0.052 0.000 2.560 147 S HA 0.459 4.932 4.470 0.006 0.000 0.284 147 S C 0.668 175.347 174.600 0.133 0.000 1.327 147 S CA 0.300 58.539 58.200 0.065 0.000 1.055 147 S CB 1.609 64.921 63.200 0.187 0.000 0.868 147 S HN 1.609 nan 8.310 nan 0.000 0.506 148 V N 0.693 120.720 119.914 0.189 0.000 2.769 148 V HA 1.004 5.128 4.120 0.006 0.000 0.312 148 V C 0.373 176.754 176.094 0.479 0.000 1.058 148 V CA -0.854 61.607 62.300 0.268 0.000 0.952 148 V CB 1.480 33.414 31.823 0.185 0.000 1.019 148 V HN 0.816 nan 8.190 nan 0.000 0.445 149 G N 2.397 111.500 108.800 0.506 0.000 2.400 149 G HA2 0.842 4.806 3.960 0.006 0.000 0.333 149 G HA3 0.842 4.806 3.960 0.006 0.000 0.333 149 G C -1.180 173.973 174.900 0.421 0.000 1.143 149 G CA -0.624 44.755 45.100 0.465 0.000 0.914 149 G HN 1.590 nan 8.290 nan 0.000 0.480 150 F N -0.852 119.189 119.950 0.152 0.000 2.741 150 F HA 0.598 5.129 4.527 0.006 0.000 0.311 150 F C -1.178 174.619 175.800 -0.006 0.000 1.149 150 F CA -1.543 56.442 58.000 -0.026 0.000 0.930 150 F CB 1.332 40.215 39.000 -0.195 0.000 1.312 150 F HN 0.346 nan 8.300 nan 0.000 0.450 151 N N 1.242 119.874 118.700 -0.113 0.000 2.292 151 N HA 0.669 5.413 4.740 0.006 0.000 0.303 151 N C -1.604 173.534 175.510 -0.620 0.000 1.140 151 N CA -0.570 52.204 53.050 -0.461 0.000 0.788 151 N CB 2.969 41.278 38.487 -0.296 0.000 1.361 151 N HN 0.625 nan 8.380 nan 0.000 0.489 152 I N 0.902 120.672 120.570 -1.333 0.000 2.406 152 I HA 0.264 4.438 4.170 0.006 0.000 0.290 152 I C -1.005 174.733 176.117 -0.630 0.000 0.999 152 I CA -0.756 60.109 61.300 -0.725 0.000 1.124 152 I CB 1.563 39.311 38.000 -0.420 0.000 1.289 152 I HN 0.368 nan 8.210 nan 0.000 0.441 153 D N 6.468 126.629 120.400 -0.398 0.000 2.453 153 D HA 0.506 5.150 4.640 0.006 0.000 0.238 153 D C -0.338 175.734 176.300 -0.379 0.000 1.088 153 D CA -0.379 53.329 54.000 -0.487 0.000 0.854 153 D CB 0.767 41.315 40.800 -0.420 0.000 1.076 153 D HN 0.532 nan 8.370 nan 0.000 0.533 154 Y N 1.182 121.494 120.300 0.020 0.000 2.819 154 Y HA -0.454 4.100 4.550 0.006 0.000 0.471 154 Y C 1.656 177.558 175.900 0.004 0.000 1.144 154 Y CA 1.528 59.642 58.100 0.023 0.000 2.720 154 Y CB -1.041 37.429 38.460 0.017 0.000 1.169 154 Y HN 0.540 nan 8.280 nan 0.000 0.619 155 D N 0.062 120.574 120.400 0.187 0.000 2.398 155 D HA 0.156 4.799 4.640 0.006 0.000 0.210 155 D C -0.112 176.206 176.300 0.028 0.000 1.094 155 D CA 0.626 54.673 54.000 0.079 0.000 0.839 155 D CB 0.043 40.882 40.800 0.066 0.000 0.963 155 D HN 0.308 nan 8.370 nan 0.000 0.506 156 C N 1.586 120.896 119.300 0.016 0.000 2.273 156 C HA 0.529 4.992 4.460 0.006 0.000 0.328 156 C C 0.032 174.955 174.990 -0.112 0.000 1.275 156 C CA -0.428 58.575 59.018 -0.025 0.000 1.704 156 C CB 0.234 27.976 27.740 0.004 0.000 2.326 156 C HN 0.092 nan 8.230 nan 0.000 0.517 157 V N 7.100 126.932 119.914 -0.136 0.000 2.408 157 V HA 0.245 4.368 4.120 0.006 0.000 0.267 157 V C 0.560 176.475 176.094 -0.299 0.000 1.047 157 V CA 0.272 62.380 62.300 -0.321 0.000 0.937 157 V CB 1.225 32.692 31.823 -0.594 0.000 0.999 157 V HN 0.966 nan 8.190 nan 0.000 0.472 158 S N 6.200 121.753 115.700 -0.245 0.000 2.473 158 S HA 0.489 4.962 4.470 0.006 0.000 0.312 158 S C -0.265 174.298 174.600 -0.063 0.000 1.087 158 S CA -0.336 57.808 58.200 -0.093 0.000 1.077 158 S CB -0.305 62.846 63.200 -0.082 0.000 1.065 158 S HN 0.449 nan 8.310 nan 0.000 0.510 159 F N 1.735 121.802 119.950 0.196 0.000 2.495 159 F HA 0.206 4.736 4.527 0.006 0.000 0.365 159 F C 1.573 177.398 175.800 0.041 0.000 1.090 159 F CA -0.731 57.348 58.000 0.130 0.000 1.235 159 F CB 0.445 39.494 39.000 0.082 0.000 1.119 159 F HN 0.690 nan 8.300 nan 0.000 0.562 160 C N 1.333 120.715 119.300 0.137 0.000 4.027 160 C HA 0.421 4.885 4.460 0.006 0.000 0.351 160 C C -0.590 174.414 174.990 0.024 0.000 1.634 160 C CA -0.718 58.312 59.018 0.019 0.000 1.897 160 C CB -1.182 26.494 27.740 -0.107 0.000 2.949 160 C HN 0.724 nan 8.230 nan 0.000 0.684 161 Y N 1.275 121.479 120.300 -0.160 0.000 2.513 161 Y HA 0.702 5.256 4.550 0.006 0.000 0.340 161 Y C -1.084 174.802 175.900 -0.024 0.000 1.055 161 Y CA -1.037 57.002 58.100 -0.101 0.000 1.020 161 Y CB 1.604 39.865 38.460 -0.332 0.000 1.301 161 Y HN 0.300 nan 8.280 nan 0.000 0.453 162 M N 5.701 124.932 119.600 -0.614 0.000 2.327 162 M HA 0.340 4.823 4.480 0.006 0.000 0.298 162 M C -1.903 173.941 176.300 -0.759 0.000 1.065 162 M CA -0.804 54.195 55.300 -0.502 0.000 0.916 162 M CB 1.152 33.545 32.600 -0.346 0.000 1.630 162 M HN 0.948 nan 8.290 nan 0.000 0.442 163 H N 2.094 120.821 119.070 -0.571 0.000 2.722 163 H HA 0.278 4.838 4.556 0.006 0.000 0.328 163 H C -0.639 174.484 175.328 -0.342 0.000 1.067 163 H CA 1.114 56.904 56.048 -0.431 0.000 1.447 163 H CB 0.652 30.133 29.762 -0.469 0.000 1.469 163 H HN 0.786 nan 8.280 nan 0.000 0.544 164 H N 2.912 121.549 119.070 -0.722 0.000 2.735 164 H HA 0.275 4.835 4.556 0.006 0.000 0.250 164 H C -0.157 174.986 175.328 -0.309 0.000 0.948 164 H CA 0.893 56.745 56.048 -0.325 0.000 1.137 164 H CB 0.521 30.255 29.762 -0.046 0.000 1.440 164 H HN 0.640 nan 8.280 nan 0.000 0.444 165 M N -1.345 118.063 119.600 -0.321 0.000 2.732 165 M HA 0.388 4.872 4.480 0.006 0.000 0.272 165 M C -1.594 174.786 176.300 0.134 0.000 1.203 165 M CA -0.914 54.337 55.300 -0.080 0.000 0.841 165 M CB 2.967 35.586 32.600 0.031 0.000 1.685 165 M HN -0.088 nan 8.290 nan 0.000 0.492 166 E N 1.349 121.650 120.200 0.169 0.000 2.179 166 E HA 0.714 5.068 4.350 0.006 0.000 0.275 166 E C -1.773 174.833 176.600 0.009 0.000 0.945 166 E CA -0.680 55.827 56.400 0.178 0.000 0.792 166 E CB 1.713 31.558 29.700 0.242 0.000 1.125 166 E HN 0.680 nan 8.360 nan 0.000 0.397 167 L N 4.981 126.155 121.223 -0.081 0.000 2.431 167 L HA 0.340 4.683 4.340 0.006 0.000 0.260 167 L C -1.615 175.221 176.870 -0.058 0.000 1.098 167 L CA -2.046 52.737 54.840 -0.096 0.000 0.800 167 L CB 0.690 42.648 42.059 -0.169 0.000 1.210 167 L HN 0.556 nan 8.230 nan 0.000 0.465 168 P HA -0.155 nan 4.420 nan 0.000 0.217 168 P C 1.089 178.377 177.300 -0.020 0.000 1.148 168 P CA 1.251 64.344 63.100 -0.013 0.000 0.828 168 P CB -0.046 31.655 31.700 0.002 0.000 0.783 169 T N -5.410 109.125 114.554 -0.032 0.000 3.194 169 T HA 0.330 4.683 4.350 0.006 0.000 0.251 169 T C 1.492 176.156 174.700 -0.060 0.000 1.132 169 T CA 0.397 62.477 62.100 -0.034 0.000 1.028 169 T CB -0.837 68.017 68.868 -0.025 0.000 0.976 169 T HN 0.256 nan 8.240 nan 0.000 0.535 170 G N 0.857 109.604 108.800 -0.087 0.000 2.176 170 G HA2 -0.254 3.709 3.960 0.006 0.000 0.253 170 G HA3 -0.254 3.709 3.960 0.006 0.000 0.253 170 G C 0.206 174.905 174.900 -0.335 0.000 0.979 170 G CA 0.156 45.180 45.100 -0.127 0.000 0.641 170 G HN 1.319 nan 8.290 nan 0.000 0.530 171 V N -2.556 117.169 119.914 -0.315 0.000 3.262 171 V HA 0.912 5.036 4.120 0.006 0.000 0.313 171 V C 0.280 176.066 176.094 -0.514 0.000 1.070 171 V CA -1.015 61.047 62.300 -0.397 0.000 1.049 171 V CB 1.260 33.006 31.823 -0.128 0.000 1.157 171 V HN 0.357 nan 8.190 nan 0.000 0.454 172 H N 0.115 119.281 119.070 0.160 0.000 2.622 172 H HA 0.896 5.456 4.556 0.006 0.000 0.363 172 H C -0.115 175.372 175.328 0.266 0.000 1.151 172 H CA 0.150 56.366 56.048 0.280 0.000 1.184 172 H CB 1.910 31.936 29.762 0.439 0.000 1.643 172 H HN 1.170 nan 8.280 nan 0.000 0.531 173 A N 1.315 124.391 122.820 0.427 0.000 2.498 173 A HA 0.871 5.195 4.320 0.006 0.000 0.298 173 A C -0.305 177.570 177.584 0.485 0.000 1.075 173 A CA -0.011 52.262 52.037 0.392 0.000 0.714 173 A CB 1.691 20.674 19.000 -0.028 0.000 1.299 173 A HN 0.911 nan 8.150 nan 0.000 0.407 174 G N -0.733 108.326 108.800 0.431 0.000 2.494 174 G HA2 0.735 4.699 3.960 0.006 0.000 0.308 174 G HA3 0.735 4.699 3.960 0.006 0.000 0.308 174 G C -0.511 174.056 174.900 -0.555 0.000 1.263 174 G CA 0.430 45.395 45.100 -0.225 0.000 0.840 174 G HN 1.697 nan 8.290 nan 0.000 0.479 175 T N -1.677 112.425 114.554 -0.754 0.000 2.907 175 T HA 0.649 5.002 4.350 0.006 0.000 0.290 175 T C -0.394 174.057 174.700 -0.415 0.000 1.066 175 T CA 0.053 61.715 62.100 -0.730 0.000 1.012 175 T CB 1.934 70.249 68.868 -0.922 0.000 1.184 175 T HN 0.851 nan 8.240 nan 0.000 0.522 176 D N 0.425 120.502 120.400 -0.538 0.000 2.414 176 D HA 0.106 4.749 4.640 0.006 0.000 0.251 176 D C 0.953 177.031 176.300 -0.369 0.000 1.252 176 D CA -0.954 52.853 54.000 -0.322 0.000 0.999 176 D CB 0.193 40.793 40.800 -0.333 0.000 1.093 176 D HN 0.313 nan 8.370 nan 0.000 0.515 177 L N -0.252 120.704 121.223 -0.446 0.000 2.627 177 L HA 0.096 4.439 4.340 0.006 0.000 0.232 177 L C 1.115 177.639 176.870 -0.576 0.000 1.150 177 L CA 0.760 55.136 54.840 -0.773 0.000 0.917 177 L CB -1.081 39.993 42.059 -1.641 0.000 1.104 177 L HN 0.524 nan 8.230 nan 0.000 0.445 178 E N -0.527 119.496 120.200 -0.295 0.000 2.481 178 E HA 0.155 4.509 4.350 0.006 0.000 0.198 178 E C 1.292 177.803 176.600 -0.148 0.000 1.027 178 E CA 0.468 56.789 56.400 -0.131 0.000 0.900 178 E CB 0.589 30.250 29.700 -0.065 0.000 0.993 178 E HN 0.470 nan 8.360 nan 0.000 0.482 179 G N 2.392 111.051 108.800 -0.234 0.000 2.157 179 G HA2 -0.286 3.678 3.960 0.006 0.000 0.248 179 G HA3 -0.286 3.678 3.960 0.006 0.000 0.248 179 G C -0.001 174.729 174.900 -0.284 0.000 0.979 179 G CA 0.010 44.962 45.100 -0.247 0.000 0.650 179 G HN 0.133 nan 8.290 nan 0.000 0.529 180 K N 0.100 120.326 120.400 -0.289 0.000 2.227 180 K HA 0.553 4.876 4.320 0.006 0.000 0.280 180 K C 0.050 176.430 176.600 -0.366 0.000 1.041 180 K CA -0.791 55.351 56.287 -0.242 0.000 0.905 180 K CB 0.938 33.321 32.500 -0.195 0.000 1.068 180 K HN 0.070 nan 8.250 nan 0.000 0.470 181 F N 1.988 121.767 119.950 -0.285 0.000 2.553 181 F HA -0.012 4.519 4.527 0.005 0.000 0.356 181 F C 0.452 176.118 175.800 -0.223 0.000 1.142 181 F CA 0.379 58.248 58.000 -0.219 0.000 1.322 181 F CB 0.291 39.237 39.000 -0.091 0.000 1.126 181 F HN 0.388 nan 8.300 nan 0.000 0.599 182 Y N 1.863 122.298 120.300 0.225 0.000 2.335 182 Y HA 0.453 5.007 4.550 0.006 0.000 0.331 182 Y C 0.829 176.906 175.900 0.294 0.000 1.094 182 Y CA 0.282 58.522 58.100 0.234 0.000 1.253 182 Y CB 0.629 39.288 38.460 0.330 0.000 1.203 182 Y HN 0.874 nan 8.280 nan 0.000 0.508 183 G N 4.008 112.813 108.800 0.008 0.000 2.796 183 G HA2 -0.183 3.780 3.960 0.006 0.000 0.571 183 G HA3 -0.183 3.780 3.960 0.006 0.000 0.571 183 G C -2.553 172.113 174.900 -0.389 0.000 1.370 183 G CA -0.902 44.030 45.100 -0.280 0.000 0.856 183 G HN 0.529 nan 8.290 nan 0.000 0.538 184 P HA 0.349 nan 4.420 nan 0.000 0.249 184 P C -0.272 176.673 177.300 -0.591 0.000 1.593 184 P CA 0.014 62.791 63.100 -0.539 0.000 0.896 184 P CB -0.471 30.956 31.700 -0.454 0.000 1.581 185 F N 0.594 120.433 119.950 -0.185 0.000 2.403 185 F HA 0.445 4.975 4.527 0.005 0.000 0.326 185 F C 1.063 176.356 175.800 -0.844 0.000 1.081 185 F CA -1.159 56.604 58.000 -0.395 0.000 1.041 185 F CB 1.058 39.886 39.000 -0.288 0.000 1.234 185 F HN -0.210 nan 8.300 nan 0.000 0.503 186 V N -1.692 117.893 119.914 -0.550 0.000 2.962 186 V HA 0.542 4.665 4.120 0.006 0.000 0.313 186 V C -1.134 174.704 176.094 -0.427 0.000 1.099 186 V CA -1.154 60.805 62.300 -0.568 0.000 0.971 186 V CB 1.965 33.659 31.823 -0.215 0.000 1.028 186 V HN 0.710 nan 8.190 nan 0.000 0.430 187 D N 2.274 122.568 120.400 -0.176 0.000 2.631 187 D HA 0.359 5.002 4.640 0.006 0.000 0.227 187 D C 0.167 176.568 176.300 0.168 0.000 1.146 187 D CA -0.252 53.814 54.000 0.110 0.000 1.009 187 D CB -0.267 40.736 40.800 0.338 0.000 1.057 187 D HN 0.861 nan 8.370 nan 0.000 0.509 188 R N -0.522 120.015 120.500 0.062 0.000 2.680 188 R HA 0.415 4.758 4.340 0.006 0.000 0.269 188 R C -0.916 175.387 176.300 0.005 0.000 1.026 188 R CA -0.953 55.180 56.100 0.055 0.000 0.889 188 R CB 0.898 31.236 30.300 0.063 0.000 1.241 188 R HN -0.096 nan 8.270 nan 0.000 0.463 189 Q N 1.894 121.691 119.800 -0.005 0.000 2.381 189 Q HA 0.155 4.499 4.340 0.006 0.000 0.243 189 Q C -0.204 175.794 176.000 -0.004 0.000 1.154 189 Q CA 0.202 55.998 55.803 -0.011 0.000 0.899 189 Q CB 1.031 29.759 28.738 -0.017 0.000 1.396 189 Q HN 0.721 nan 8.270 nan 0.000 0.485 190 T N -2.219 112.336 114.554 0.001 0.000 2.718 190 T HA 0.640 4.994 4.350 0.006 0.000 0.267 190 T C 0.577 175.285 174.700 0.013 0.000 0.957 190 T CA -0.261 61.843 62.100 0.006 0.000 1.025 190 T CB 1.037 69.908 68.868 0.006 0.000 1.355 190 T HN 0.282 nan 8.240 nan 0.000 0.572 191 A N 0.158 122.988 122.820 0.017 0.000 2.278 191 A HA 0.242 4.565 4.320 0.006 0.000 0.212 191 A C 1.100 178.709 177.584 0.043 0.000 1.213 191 A CA -0.317 51.734 52.037 0.024 0.000 0.840 191 A CB -1.142 17.869 19.000 0.018 0.000 0.866 191 A HN 0.816 nan 8.150 nan 0.000 0.489 192 Q N -0.244 119.592 119.800 0.059 0.000 2.304 192 Q HA 0.435 4.779 4.340 0.006 0.000 0.301 192 Q C -0.146 175.940 176.000 0.144 0.000 1.063 192 Q CA 0.544 56.419 55.803 0.120 0.000 0.947 192 Q CB 0.321 29.165 28.738 0.176 0.000 1.201 192 Q HN 0.387 nan 8.270 nan 0.000 0.389 193 A N 1.825 124.764 122.820 0.198 0.000 2.539 193 A HA 0.726 5.049 4.320 0.006 0.000 0.296 193 A C -0.854 176.915 177.584 0.308 0.000 1.073 193 A CA -0.518 51.626 52.037 0.177 0.000 0.700 193 A CB 1.587 20.646 19.000 0.099 0.000 1.296 193 A HN 1.011 nan 8.150 nan 0.000 0.405 194 A N 0.847 123.813 122.820 0.244 0.000 2.546 194 A HA 0.492 4.816 4.320 0.006 0.000 0.243 194 A C 1.024 178.732 177.584 0.207 0.000 1.063 194 A CA 0.628 52.851 52.037 0.310 0.000 0.757 194 A CB -0.523 18.577 19.000 0.167 0.000 0.991 194 A HN 1.999 nan 8.150 nan 0.000 0.503 195 G N 1.407 110.328 108.800 0.201 0.000 2.683 195 G HA2 0.423 4.386 3.960 0.006 0.000 0.260 195 G HA3 0.423 4.386 3.960 0.006 0.000 0.260 195 G C 0.577 175.529 174.900 0.086 0.000 1.238 195 G CA 0.289 45.455 45.100 0.110 0.000 0.934 195 G HN 1.332 nan 8.290 nan 0.000 0.534 196 T N -1.458 113.130 114.554 0.055 0.000 2.930 196 T HA 0.315 4.669 4.350 0.006 0.000 0.306 196 T C -0.244 174.474 174.700 0.030 0.000 1.045 196 T CA -0.373 61.750 62.100 0.038 0.000 1.134 196 T CB 1.493 70.377 68.868 0.028 0.000 0.961 196 T HN 0.397 nan 8.240 nan 0.000 0.545 197 D N 0.547 120.956 120.400 0.016 0.000 2.385 197 D HA 0.631 5.275 4.640 0.006 0.000 0.254 197 D C 0.028 176.317 176.300 -0.019 0.000 1.053 197 D CA -0.250 53.746 54.000 -0.006 0.000 0.992 197 D CB 1.808 42.599 40.800 -0.016 0.000 1.145 197 D HN 0.916 nan 8.370 nan 0.000 0.523 198 T N -2.508 112.020 114.554 -0.044 0.000 2.883 198 T HA 0.548 4.902 4.350 0.006 0.000 0.296 198 T C -0.368 174.250 174.700 -0.136 0.000 1.117 198 T CA -0.812 61.253 62.100 -0.058 0.000 1.006 198 T CB 1.127 69.981 68.868 -0.024 0.000 1.191 198 T HN 0.160 nan 8.240 nan 0.000 0.508 199 T N 1.988 116.391 114.554 -0.252 0.000 2.907 199 T HA 0.388 4.741 4.350 0.006 0.000 0.298 199 T C 0.475 174.943 174.700 -0.387 0.000 1.017 199 T CA -0.391 61.438 62.100 -0.452 0.000 1.118 199 T CB -0.021 68.250 68.868 -0.995 0.000 0.948 199 T HN 0.537 nan 8.240 nan 0.000 0.531 200 I N 3.891 124.293 120.570 -0.280 0.000 2.278 200 I HA 0.050 4.223 4.170 0.006 0.000 0.300 200 I C 1.802 177.852 176.117 -0.111 0.000 1.174 200 I CA -0.239 60.965 61.300 -0.160 0.000 1.347 200 I CB -0.214 37.713 38.000 -0.122 0.000 1.473 200 I HN 0.742 nan 8.210 nan 0.000 0.595 201 T N 4.211 118.752 114.554 -0.022 0.000 2.649 201 T HA -0.269 4.084 4.350 0.006 0.000 0.268 201 T C 1.831 176.601 174.700 0.116 0.000 1.036 201 T CA 1.774 63.992 62.100 0.198 0.000 1.157 201 T CB -0.159 68.918 68.868 0.350 0.000 0.861 201 T HN 0.522 nan 8.240 nan 0.000 0.445 202 L N 1.710 122.916 121.223 -0.029 0.000 2.083 202 L HA -0.054 4.289 4.340 0.006 0.000 0.209 202 L C 1.878 178.770 176.870 0.036 0.000 1.083 202 L CA 1.753 56.551 54.840 -0.069 0.000 0.752 202 L CB -0.829 41.041 42.059 -0.316 0.000 0.899 202 L HN 0.103 nan 8.230 nan 0.000 0.433 203 N N -0.699 118.021 118.700 0.034 0.000 2.142 203 N HA -0.115 4.628 4.740 0.006 0.000 0.186 203 N C 1.883 177.497 175.510 0.173 0.000 1.023 203 N CA 1.605 54.716 53.050 0.102 0.000 0.852 203 N CB -0.561 37.952 38.487 0.044 0.000 0.998 203 N HN 0.268 nan 8.380 nan 0.000 0.424 204 V N 1.487 121.486 119.914 0.143 0.000 2.295 204 V HA -0.183 3.940 4.120 0.006 0.000 0.246 204 V C 2.313 178.563 176.094 0.260 0.000 1.049 204 V CA 1.264 63.700 62.300 0.226 0.000 1.024 204 V CB -0.627 31.353 31.823 0.261 0.000 0.648 204 V HN 0.230 nan 8.190 nan 0.000 0.447 205 L N 0.140 121.477 121.223 0.189 0.000 2.046 205 L HA -0.170 4.173 4.340 0.006 0.000 0.208 205 L C 2.764 179.781 176.870 0.245 0.000 1.077 205 L CA 1.621 56.552 54.840 0.152 0.000 0.747 205 L CB -0.851 41.292 42.059 0.140 0.000 0.896 205 L HN 0.356 nan 8.230 nan 0.000 0.432 206 A N -0.619 122.358 122.820 0.262 0.000 1.908 206 A HA -0.288 4.036 4.320 0.006 0.000 0.218 206 A C 2.022 179.740 177.584 0.223 0.000 1.181 206 A CA 1.801 53.999 52.037 0.269 0.000 0.627 206 A CB -1.106 18.028 19.000 0.222 0.000 0.818 206 A HN 0.648 nan 8.150 nan 0.000 0.445 207 W N 0.616 121.913 121.300 -0.005 0.000 2.388 207 W HA -0.083 4.579 4.660 0.003 0.000 0.294 207 W C 1.687 178.052 176.519 -0.257 0.000 1.212 207 W CA 1.598 58.842 57.345 -0.169 0.000 1.271 207 W CB -0.293 29.128 29.460 -0.066 0.000 1.126 207 W HN 0.246 nan 8.180 nan 0.000 0.535 208 L N -0.656 120.423 121.223 -0.240 0.000 2.131 208 L HA -0.248 4.096 4.340 0.006 0.000 0.210 208 L C 2.223 178.872 176.870 -0.369 0.000 1.092 208 L CA 1.328 55.840 54.840 -0.547 0.000 0.759 208 L CB -1.065 40.690 42.059 -0.508 0.000 0.903 208 L HN 0.013 nan 8.230 nan 0.000 0.435 209 Y N -0.239 119.962 120.300 -0.165 0.000 2.242 209 Y HA -0.196 4.359 4.550 0.007 0.000 0.291 209 Y C 2.669 178.447 175.900 -0.202 0.000 1.137 209 Y CA 0.996 59.022 58.100 -0.125 0.000 1.181 209 Y CB -0.358 38.059 38.460 -0.073 0.000 0.989 209 Y HN 0.130 nan 8.280 nan 0.000 0.527 210 A N 0.159 122.868 122.820 -0.186 0.000 1.902 210 A HA -0.193 4.130 4.320 0.006 0.000 0.217 210 A C 2.405 179.722 177.584 -0.445 0.000 1.181 210 A CA 1.793 53.588 52.037 -0.404 0.000 0.623 210 A CB -1.202 17.284 19.000 -0.856 0.000 0.818 210 A HN 0.421 nan 8.150 nan 0.000 0.443 211 A N -0.631 121.869 122.820 -0.533 0.000 1.902 211 A HA 0.001 4.325 4.320 0.006 0.000 0.217 211 A C 2.234 179.722 177.584 -0.160 0.000 1.181 211 A CA 1.813 53.612 52.037 -0.397 0.000 0.623 211 A CB -0.866 17.840 19.000 -0.491 0.000 0.818 211 A HN 0.386 nan 8.150 nan 0.000 0.443 212 V N 0.139 119.990 119.914 -0.105 0.000 2.307 212 V HA -0.245 3.879 4.120 0.006 0.000 0.245 212 V C 2.396 178.454 176.094 -0.059 0.000 1.045 212 V CA 1.932 64.172 62.300 -0.099 0.000 1.024 212 V CB -0.668 31.097 31.823 -0.097 0.000 0.651 212 V HN 0.574 nan 8.190 nan 0.000 0.449 213 I N 0.760 121.308 120.570 -0.037 0.000 2.335 213 I HA -0.242 3.932 4.170 0.006 0.000 0.251 213 I C 1.845 177.982 176.117 0.034 0.000 1.129 213 I CA 1.488 62.788 61.300 0.001 0.000 1.402 213 I CB -0.402 37.592 38.000 -0.010 0.000 1.069 213 I HN 0.353 nan 8.210 nan 0.000 0.424 214 N N 0.371 119.066 118.700 -0.009 0.000 2.398 214 N HA 0.073 4.816 4.740 0.006 0.000 0.188 214 N C 1.096 176.686 175.510 0.134 0.000 1.122 214 N CA 0.978 54.063 53.050 0.059 0.000 0.866 214 N CB 0.836 39.314 38.487 -0.016 0.000 0.970 214 N HN 0.441 nan 8.380 nan 0.000 0.462 215 G N -0.557 108.258 108.800 0.026 0.000 2.192 215 G HA2 -0.205 3.759 3.960 0.006 0.000 0.193 215 G HA3 -0.205 3.759 3.960 0.006 0.000 0.193 215 G C -0.499 174.271 174.900 -0.218 0.000 0.999 215 G CA -0.259 44.748 45.100 -0.154 0.000 0.659 215 G HN 0.352 nan 8.290 nan 0.000 0.503 216 D N 0.018 120.338 120.400 -0.133 0.000 2.193 216 D HA 0.673 5.317 4.640 0.006 0.000 0.244 216 D C 1.175 177.285 176.300 -0.317 0.000 1.064 216 D CA -0.536 53.392 54.000 -0.121 0.000 0.845 216 D CB 0.774 41.594 40.800 0.032 0.000 1.148 216 D HN 0.264 nan 8.370 nan 0.000 0.464 217 R N 2.825 123.073 120.500 -0.419 0.000 2.549 217 R HA 0.108 4.451 4.340 0.006 0.000 0.361 217 R C 1.554 177.382 176.300 -0.785 0.000 0.969 217 R CA -0.378 55.294 56.100 -0.713 0.000 1.158 217 R CB 0.392 30.439 30.300 -0.422 0.000 1.456 217 R HN 0.613 nan 8.270 nan 0.000 0.540 218 W N 1.364 122.323 121.300 -0.568 0.000 2.350 218 W HA -0.213 4.451 4.660 0.005 0.000 0.289 218 W C 0.577 176.927 176.519 -0.281 0.000 1.215 218 W CA 0.900 58.056 57.345 -0.315 0.000 1.236 218 W CB -0.634 28.752 29.460 -0.123 0.000 1.130 218 W HN 0.033 nan 8.180 nan 0.000 0.541 219 F N 0.355 119.793 119.950 -0.854 0.000 2.789 219 F HA 0.386 4.916 4.527 0.004 0.000 0.300 219 F C 1.207 176.758 175.800 -0.416 0.000 1.132 219 F CA -0.910 56.528 58.000 -0.936 0.000 1.404 219 F CB -1.447 36.692 39.000 -1.434 0.000 1.114 219 F HN -0.341 nan 8.300 nan 0.000 0.584 220 L N 2.224 123.097 121.223 -0.584 0.000 2.473 220 L HA 0.126 4.469 4.340 0.006 0.000 0.265 220 L C -0.091 176.693 176.870 -0.144 0.000 1.243 220 L CA -0.199 54.464 54.840 -0.297 0.000 0.822 220 L CB 0.200 42.036 42.059 -0.372 0.000 1.101 220 L HN 0.416 nan 8.230 nan 0.000 0.507 221 N N -0.730 117.914 118.700 -0.093 0.000 3.039 221 N HA 0.261 5.005 4.740 0.006 0.000 0.257 221 N C -0.367 175.039 175.510 -0.174 0.000 1.497 221 N CA -1.112 51.888 53.050 -0.084 0.000 0.861 221 N CB 0.790 39.323 38.487 0.077 0.000 1.479 221 N HN 0.465 nan 8.380 nan 0.000 0.547 222 R N -0.885 119.380 120.500 -0.392 0.000 2.310 222 R HA 0.358 4.702 4.340 0.006 0.000 0.202 222 R C -0.570 175.466 176.300 -0.441 0.000 0.933 222 R CA -0.131 55.708 56.100 -0.435 0.000 1.054 222 R CB -0.482 29.515 30.300 -0.505 0.000 0.985 222 R HN 0.321 nan 8.270 nan 0.000 0.489 223 F N 0.080 120.022 119.950 -0.014 0.000 2.380 223 F HA 0.398 4.928 4.527 0.005 0.000 0.321 223 F C 0.991 176.789 175.800 -0.002 0.000 1.103 223 F CA -0.611 57.387 58.000 -0.003 0.000 1.067 223 F CB 1.543 40.546 39.000 0.005 0.000 1.265 223 F HN -0.185 nan 8.300 nan 0.000 0.517 224 T N -0.733 113.958 114.554 0.228 0.000 2.858 224 T HA 0.611 4.964 4.350 0.006 0.000 0.285 224 T C -1.024 173.750 174.700 0.123 0.000 1.052 224 T CA -0.331 61.846 62.100 0.127 0.000 1.009 224 T CB 1.848 70.765 68.868 0.081 0.000 1.241 224 T HN 0.721 nan 8.240 nan 0.000 0.542 225 T N 0.397 115.005 114.554 0.091 0.000 2.821 225 T HA 0.628 4.981 4.350 0.006 0.000 0.306 225 T C -0.821 173.928 174.700 0.081 0.000 1.313 225 T CA -0.369 61.788 62.100 0.095 0.000 1.012 225 T CB 1.287 70.237 68.868 0.137 0.000 1.298 225 T HN 0.951 nan 8.240 nan 0.000 0.502 226 T N 1.605 116.212 114.554 0.087 0.000 2.918 226 T HA 0.499 4.852 4.350 0.006 0.000 0.283 226 T C 1.802 176.570 174.700 0.114 0.000 1.001 226 T CA -0.916 61.232 62.100 0.079 0.000 1.041 226 T CB 0.768 69.675 68.868 0.065 0.000 1.028 226 T HN 0.530 nan 8.240 nan 0.000 0.511 227 L N 1.016 122.297 121.223 0.097 0.000 1.997 227 L HA -0.200 4.143 4.340 0.006 0.000 0.216 227 L C 2.995 179.969 176.870 0.175 0.000 1.074 227 L CA 1.800 56.719 54.840 0.132 0.000 0.763 227 L CB -0.547 41.567 42.059 0.092 0.000 0.890 227 L HN 0.832 nan 8.230 nan 0.000 0.434 228 N N -0.348 118.421 118.700 0.116 0.000 2.120 228 N HA -0.211 4.533 4.740 0.006 0.000 0.188 228 N C 1.352 176.918 175.510 0.093 0.000 1.024 228 N CA 1.604 54.711 53.050 0.095 0.000 0.852 228 N CB 0.019 38.543 38.487 0.062 0.000 1.003 228 N HN 0.345 nan 8.380 nan 0.000 0.424 229 D N -0.042 120.417 120.400 0.098 0.000 2.144 229 D HA -0.121 4.523 4.640 0.006 0.000 0.200 229 D C 1.621 177.977 176.300 0.094 0.000 0.978 229 D CA 0.425 54.470 54.000 0.076 0.000 0.833 229 D CB -0.379 40.461 40.800 0.066 0.000 0.961 229 D HN 0.269 nan 8.370 nan 0.000 0.470 230 F N 2.114 122.078 119.950 0.024 0.000 2.102 230 F HA -0.160 4.371 4.527 0.006 0.000 0.298 230 F C 1.870 177.692 175.800 0.037 0.000 1.105 230 F CA 1.174 59.188 58.000 0.024 0.000 1.239 230 F CB -0.214 38.806 39.000 0.034 0.000 0.991 230 F HN -0.158 nan 8.300 nan 0.000 0.474 231 N N 0.816 119.574 118.700 0.096 0.000 2.364 231 N HA -0.136 4.608 4.740 0.006 0.000 0.183 231 N C 1.992 177.464 175.510 -0.064 0.000 1.022 231 N CA 1.155 54.216 53.050 0.018 0.000 0.883 231 N CB -0.414 38.154 38.487 0.135 0.000 0.965 231 N HN 0.389 nan 8.380 nan 0.000 0.438 232 L N -0.078 121.112 121.223 -0.054 0.000 2.093 232 L HA -0.077 4.266 4.340 0.006 0.000 0.208 232 L C 2.040 178.855 176.870 -0.093 0.000 1.085 232 L CA 0.672 55.480 54.840 -0.053 0.000 0.755 232 L CB -0.244 41.797 42.059 -0.029 0.000 0.904 232 L HN -0.027 nan 8.230 nan 0.000 0.435 233 V N -0.129 119.689 119.914 -0.160 0.000 2.453 233 V HA -0.195 3.928 4.120 0.006 0.000 0.247 233 V C 2.740 178.743 176.094 -0.152 0.000 1.048 233 V CA 1.489 63.707 62.300 -0.136 0.000 1.049 233 V CB -0.733 30.972 31.823 -0.197 0.000 0.672 233 V HN 0.439 nan 8.190 nan 0.000 0.457 234 A N -0.383 122.205 122.820 -0.387 0.000 1.892 234 A HA -0.282 4.042 4.320 0.006 0.000 0.218 234 A C 2.134 179.719 177.584 0.002 0.000 1.188 234 A CA 2.378 54.262 52.037 -0.255 0.000 0.631 234 A CB -0.536 18.319 19.000 -0.241 0.000 0.822 234 A HN 0.418 nan 8.150 nan 0.000 0.447 235 M N -0.696 118.893 119.600 -0.020 0.000 2.319 235 M HA -0.000 4.483 4.480 0.006 0.000 0.265 235 M C 1.882 178.166 176.300 -0.027 0.000 1.068 235 M CA 1.656 56.962 55.300 0.010 0.000 1.118 235 M CB -0.689 31.912 32.600 0.001 0.000 1.395 235 M HN 0.504 nan 8.290 nan 0.000 0.435 236 K N -0.505 119.844 120.400 -0.085 0.000 2.147 236 K HA -0.146 4.178 4.320 0.006 0.000 0.205 236 K C 0.919 177.310 176.600 -0.348 0.000 1.049 236 K CA 1.719 57.865 56.287 -0.235 0.000 0.936 236 K CB -0.351 31.955 32.500 -0.322 0.000 0.722 236 K HN 0.379 nan 8.250 nan 0.000 0.446 237 Y N 0.130 120.411 120.300 -0.033 0.000 2.555 237 Y HA 0.241 4.792 4.550 0.002 0.000 0.259 237 Y C 0.032 176.032 175.900 0.167 0.000 1.179 237 Y CA -0.154 57.962 58.100 0.027 0.000 1.230 237 Y CB 0.223 38.636 38.460 -0.078 0.000 1.146 237 Y HN 0.166 nan 8.280 nan 0.000 0.526 238 N N 0.041 118.868 118.700 0.212 0.000 2.758 238 N HA -0.262 4.481 4.740 0.006 0.000 0.248 238 N C -1.514 174.141 175.510 0.241 0.000 1.076 238 N CA 0.384 53.538 53.050 0.174 0.000 0.696 238 N CB -1.742 36.811 38.487 0.110 0.000 0.979 238 N HN 0.281 nan 8.380 nan 0.000 0.550 239 Y N 0.650 120.984 120.300 0.056 0.000 2.387 239 Y HA 0.399 4.953 4.550 0.006 0.000 0.330 239 Y C 1.105 177.047 175.900 0.070 0.000 1.133 239 Y CA -0.827 57.311 58.100 0.064 0.000 1.152 239 Y CB 0.937 39.439 38.460 0.070 0.000 1.215 239 Y HN 0.076 nan 8.280 nan 0.000 0.466 240 E N 4.347 124.641 120.200 0.155 0.000 2.413 240 E HA 0.067 4.420 4.350 0.006 0.000 0.263 240 E C -2.341 174.404 176.600 0.243 0.000 1.015 240 E CA -1.590 54.905 56.400 0.158 0.000 0.916 240 E CB 0.137 29.908 29.700 0.118 0.000 0.947 240 E HN 0.278 nan 8.360 nan 0.000 0.440 241 P HA -0.047 nan 4.420 nan 0.000 0.268 241 P C -0.726 176.765 177.300 0.318 0.000 1.205 241 P CA -0.144 63.098 63.100 0.237 0.000 0.771 241 P CB 0.410 32.206 31.700 0.160 0.000 0.858 242 L N 3.853 125.309 121.223 0.387 0.000 2.349 242 L HA 0.434 4.778 4.340 0.006 0.000 0.275 242 L C 0.485 177.477 176.870 0.203 0.000 1.115 242 L CA 0.605 55.657 54.840 0.354 0.000 0.820 242 L CB 0.501 42.709 42.059 0.248 0.000 1.135 242 L HN 0.492 nan 8.230 nan 0.000 0.445 243 T N 0.516 115.126 114.554 0.093 0.000 2.940 243 T HA 0.306 4.660 4.350 0.006 0.000 0.288 243 T C 0.518 175.189 174.700 -0.048 0.000 1.045 243 T CA -0.493 61.569 62.100 -0.064 0.000 1.018 243 T CB 1.358 70.064 68.868 -0.270 0.000 1.151 243 T HN 0.526 nan 8.240 nan 0.000 0.529 244 Q N 0.278 120.054 119.800 -0.041 0.000 2.170 244 Q HA -0.098 4.245 4.340 0.006 0.000 0.203 244 Q C 1.420 177.409 176.000 -0.020 0.000 0.976 244 Q CA 2.009 57.804 55.803 -0.013 0.000 0.858 244 Q CB -0.769 27.966 28.738 -0.006 0.000 0.907 244 Q HN 0.769 nan 8.270 nan 0.000 0.433 245 D N -0.852 119.501 120.400 -0.078 0.000 2.123 245 D HA -0.167 4.477 4.640 0.006 0.000 0.196 245 D C 1.649 177.977 176.300 0.046 0.000 0.992 245 D CA 1.321 55.291 54.000 -0.051 0.000 0.833 245 D CB -0.263 40.471 40.800 -0.111 0.000 0.954 245 D HN 0.432 nan 8.370 nan 0.000 0.455 246 H N -0.018 119.078 119.070 0.043 0.000 2.357 246 H HA -0.008 4.552 4.556 0.006 0.000 0.301 246 H C 2.434 177.780 175.328 0.030 0.000 1.082 246 H CA 0.463 56.538 56.048 0.045 0.000 1.342 246 H CB -0.692 29.104 29.762 0.057 0.000 1.389 246 H HN 0.018 nan 8.280 nan 0.000 0.511 247 V N 1.461 121.458 119.914 0.138 0.000 2.287 247 V HA -0.247 3.877 4.120 0.006 0.000 0.248 247 V C 2.046 178.169 176.094 0.048 0.000 1.053 247 V CA 2.133 64.474 62.300 0.068 0.000 1.027 247 V CB -0.374 31.471 31.823 0.038 0.000 0.646 247 V HN 0.343 nan 8.190 nan 0.000 0.447 248 D N -0.091 120.336 120.400 0.046 0.000 2.123 248 D HA -0.136 4.508 4.640 0.006 0.000 0.196 248 D C 2.030 178.351 176.300 0.035 0.000 0.992 248 D CA 1.344 55.363 54.000 0.033 0.000 0.833 248 D CB -0.262 40.557 40.800 0.032 0.000 0.954 248 D HN 0.410 nan 8.370 nan 0.000 0.455 249 I N 0.370 120.979 120.570 0.065 0.000 2.361 249 I HA -0.202 3.971 4.170 0.006 0.000 0.251 249 I C 1.913 178.042 176.117 0.021 0.000 1.133 249 I CA 0.621 61.961 61.300 0.066 0.000 1.413 249 I CB -0.017 38.052 38.000 0.115 0.000 1.073 249 I HN -0.029 nan 8.210 nan 0.000 0.424 250 L N 0.339 121.562 121.223 0.000 0.000 2.599 250 L HA 0.049 4.393 4.340 0.006 0.000 0.230 250 L C 2.368 179.133 176.870 -0.174 0.000 1.141 250 L CA 0.173 54.955 54.840 -0.096 0.000 0.877 250 L CB -0.709 41.320 42.059 -0.050 0.000 1.009 250 L HN 0.251 nan 8.230 nan 0.000 0.447 251 G N 1.579 110.325 108.800 -0.089 0.000 2.514 251 G HA2 -0.222 3.741 3.960 0.006 0.000 0.217 251 G HA3 -0.222 3.741 3.960 0.006 0.000 0.217 251 G C -0.631 174.200 174.900 -0.115 0.000 1.198 251 G CA 0.728 45.779 45.100 -0.083 0.000 0.780 251 G HN 0.302 nan 8.290 nan 0.000 0.565 252 P HA -0.082 nan 4.420 nan 0.000 0.215 252 P C 2.116 179.324 177.300 -0.153 0.000 1.157 252 P CA 0.818 63.864 63.100 -0.092 0.000 0.874 252 P CB -0.173 31.493 31.700 -0.057 0.000 0.790 253 L N -1.128 119.942 121.223 -0.254 0.000 2.083 253 L HA -0.168 4.176 4.340 0.006 0.000 0.209 253 L C 2.607 179.166 176.870 -0.518 0.000 1.083 253 L CA 1.674 56.275 54.840 -0.399 0.000 0.752 253 L CB -0.969 40.741 42.059 -0.583 0.000 0.899 253 L HN 0.083 nan 8.230 nan 0.000 0.433 254 S N -0.368 115.006 115.700 -0.544 0.000 2.383 254 S HA -0.148 4.325 4.470 0.006 0.000 0.227 254 S C 2.101 176.657 174.600 -0.073 0.000 1.026 254 S CA 1.171 59.206 58.200 -0.275 0.000 0.981 254 S CB -0.013 63.096 63.200 -0.151 0.000 0.818 254 S HN 0.436 nan 8.310 nan 0.000 0.472 255 A N 0.762 123.529 122.820 -0.088 0.000 1.898 255 A HA -0.082 4.242 4.320 0.006 0.000 0.216 255 A C 2.160 179.728 177.584 -0.027 0.000 1.181 255 A CA 1.598 53.610 52.037 -0.042 0.000 0.620 255 A CB -0.873 18.102 19.000 -0.041 0.000 0.819 255 A HN 0.705 nan 8.150 nan 0.000 0.442 256 Q N -0.360 119.416 119.800 -0.041 0.000 2.167 256 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 256 Q C 1.812 177.818 176.000 0.011 0.000 0.970 256 Q CA 1.979 57.772 55.803 -0.018 0.000 0.855 256 Q CB -0.105 28.616 28.738 -0.028 0.000 0.911 256 Q HN 0.765 nan 8.270 nan 0.000 0.438 257 T N -5.087 109.490 114.554 0.039 0.000 3.022 257 T HA 0.290 4.644 4.350 0.006 0.000 0.250 257 T C 1.198 175.929 174.700 0.051 0.000 1.060 257 T CA 0.443 62.586 62.100 0.071 0.000 1.013 257 T CB 0.638 69.611 68.868 0.176 0.000 0.982 257 T HN 0.421 nan 8.240 nan 0.000 0.508 258 G N 1.652 110.478 108.800 0.043 0.000 2.168 258 G HA2 -0.227 3.736 3.960 0.006 0.000 0.257 258 G HA3 -0.227 3.736 3.960 0.006 0.000 0.257 258 G C -0.066 174.859 174.900 0.042 0.000 0.997 258 G CA 0.328 45.445 45.100 0.028 0.000 0.708 258 G HN 0.672 nan 8.290 nan 0.000 0.520 259 I N 1.113 121.748 120.570 0.109 0.000 2.362 259 I HA 0.601 4.774 4.170 0.006 0.000 0.289 259 I C 0.897 177.113 176.117 0.165 0.000 0.994 259 I CA -0.594 60.770 61.300 0.106 0.000 1.158 259 I CB 1.732 39.769 38.000 0.062 0.000 1.315 259 I HN 0.270 nan 8.210 nan 0.000 0.451 260 A N 5.522 128.393 122.820 0.084 0.000 2.511 260 A HA 0.183 4.506 4.320 0.006 0.000 0.242 260 A C 1.350 179.004 177.584 0.118 0.000 1.069 260 A CA -0.239 51.846 52.037 0.080 0.000 0.763 260 A CB 0.380 19.403 19.000 0.038 0.000 1.001 260 A HN 0.671 nan 8.150 nan 0.000 0.498 261 V N 3.126 123.114 119.914 0.124 0.000 2.282 261 V HA -0.281 3.843 4.120 0.006 0.000 0.249 261 V C 2.365 178.478 176.094 0.032 0.000 1.057 261 V CA 2.370 64.752 62.300 0.135 0.000 1.032 261 V CB -0.911 30.959 31.823 0.078 0.000 0.645 261 V HN 0.828 nan 8.190 nan 0.000 0.447 262 L N -0.298 120.931 121.223 0.009 0.000 2.201 262 L HA -0.130 4.213 4.340 0.006 0.000 0.212 262 L C 2.245 179.113 176.870 -0.004 0.000 1.105 262 L CA 1.112 55.941 54.840 -0.019 0.000 0.775 262 L CB -0.643 41.419 42.059 0.006 0.000 0.913 262 L HN 0.373 nan 8.230 nan 0.000 0.440 263 D N -0.304 120.102 120.400 0.010 0.000 2.123 263 D HA -0.190 4.454 4.640 0.006 0.000 0.200 263 D C 2.046 178.332 176.300 -0.024 0.000 0.976 263 D CA 1.035 55.039 54.000 0.007 0.000 0.831 263 D CB -0.039 40.760 40.800 -0.001 0.000 0.974 263 D HN 0.134 nan 8.370 nan 0.000 0.469 264 M N 0.357 119.923 119.600 -0.056 0.000 2.159 264 M HA -0.117 4.366 4.480 0.006 0.000 0.263 264 M C 1.907 178.143 176.300 -0.107 0.000 1.063 264 M CA 1.151 56.370 55.300 -0.136 0.000 1.110 264 M CB -0.404 32.021 32.600 -0.292 0.000 1.374 264 M HN 0.021 nan 8.290 nan 0.000 0.411 265 C N -0.383 118.840 119.300 -0.128 0.000 2.425 265 C HA -0.038 4.425 4.460 0.006 0.000 0.277 265 C C 2.861 177.868 174.990 0.029 0.000 1.280 265 C CA 0.871 59.754 59.018 -0.224 0.000 1.744 265 C CB -1.755 25.690 27.740 -0.491 0.000 1.989 265 C HN 0.707 nan 8.230 nan 0.000 0.491 266 A N 0.594 123.447 122.820 0.054 0.000 1.933 266 A HA 0.037 4.360 4.320 0.006 0.000 0.218 266 A C 2.366 180.008 177.584 0.097 0.000 1.175 266 A CA 2.082 54.189 52.037 0.116 0.000 0.628 266 A CB -0.870 18.216 19.000 0.144 0.000 0.814 266 A HN 0.571 nan 8.150 nan 0.000 0.444 267 A N -0.296 122.555 122.820 0.053 0.000 1.883 267 A HA -0.113 4.210 4.320 0.006 0.000 0.217 267 A C 2.228 179.817 177.584 0.008 0.000 1.186 267 A CA 1.558 53.617 52.037 0.038 0.000 0.624 267 A CB -0.680 18.342 19.000 0.037 0.000 0.822 267 A HN 0.526 nan 8.150 nan 0.000 0.444 268 L N -0.551 120.676 121.223 0.006 0.000 2.012 268 L HA -0.227 4.116 4.340 0.006 0.000 0.210 268 L C 2.678 179.541 176.870 -0.012 0.000 1.073 268 L CA 2.305 57.148 54.840 0.005 0.000 0.748 268 L CB -0.371 41.752 42.059 0.105 0.000 0.891 268 L HN 0.549 nan 8.230 nan 0.000 0.431 269 K N 0.064 120.518 120.400 0.090 0.000 2.044 269 K HA -0.308 4.016 4.320 0.006 0.000 0.210 269 K C 1.961 178.508 176.600 -0.088 0.000 1.049 269 K CA 2.179 58.454 56.287 -0.021 0.000 0.927 269 K CB -0.153 32.398 32.500 0.084 0.000 0.713 269 K HN 0.385 nan 8.250 nan 0.000 0.443 270 E N 0.523 120.708 120.200 -0.024 0.000 2.051 270 E HA -0.189 4.164 4.350 0.006 0.000 0.192 270 E C 2.186 178.761 176.600 -0.041 0.000 0.991 270 E CA 1.116 57.507 56.400 -0.014 0.000 0.799 270 E CB -0.054 29.678 29.700 0.053 0.000 0.748 270 E HN 0.332 nan 8.360 nan 0.000 0.449 271 L N 0.562 121.751 121.223 -0.058 0.000 2.042 271 L HA -0.220 4.123 4.340 0.006 0.000 0.210 271 L C 2.592 179.374 176.870 -0.146 0.000 1.076 271 L CA 0.896 55.699 54.840 -0.063 0.000 0.749 271 L CB -0.358 41.645 42.059 -0.093 0.000 0.893 271 L HN 0.284 nan 8.230 nan 0.000 0.432 272 L N -0.919 120.125 121.223 -0.299 0.000 2.046 272 L HA -0.235 4.109 4.340 0.006 0.000 0.208 272 L C 2.648 179.137 176.870 -0.634 0.000 1.077 272 L CA 1.397 55.861 54.840 -0.627 0.000 0.747 272 L CB -0.377 41.106 42.059 -0.961 0.000 0.896 272 L HN 0.361 nan 8.230 nan 0.000 0.432 273 Q N -0.635 118.959 119.800 -0.344 0.000 2.137 273 Q HA -0.086 4.258 4.340 0.006 0.000 0.198 273 Q C 1.587 177.575 176.000 -0.021 0.000 0.960 273 Q CA 1.046 56.787 55.803 -0.104 0.000 0.847 273 Q CB 0.137 28.853 28.738 -0.038 0.000 0.915 273 Q HN 0.455 nan 8.270 nan 0.000 0.448 274 N N -0.787 117.899 118.700 -0.023 0.000 2.356 274 N HA 0.128 4.871 4.740 0.006 0.000 0.178 274 N C 0.395 175.932 175.510 0.045 0.000 1.075 274 N CA 0.962 54.029 53.050 0.029 0.000 0.889 274 N CB 1.111 39.631 38.487 0.056 0.000 0.999 274 N HN 0.252 nan 8.380 nan 0.000 0.464 275 G N 0.847 109.662 108.800 0.027 0.000 2.725 275 G HA2 -0.256 3.707 3.960 0.006 0.000 0.220 275 G HA3 -0.256 3.707 3.960 0.006 0.000 0.220 275 G C 0.183 175.163 174.900 0.134 0.000 1.357 275 G CA -0.022 45.115 45.100 0.061 0.000 0.866 275 G HN 0.137 nan 8.290 nan 0.000 0.548 276 M N 0.519 120.216 119.600 0.162 0.000 2.333 276 M HA 0.266 4.749 4.480 0.006 0.000 0.257 276 M C 1.167 177.555 176.300 0.147 0.000 1.078 276 M CA 0.145 55.618 55.300 0.288 0.000 1.005 276 M CB -0.007 32.775 32.600 0.304 0.000 1.444 276 M HN 0.636 nan 8.290 nan 0.000 0.496 277 N N 1.609 120.353 118.700 0.073 0.000 2.740 277 N HA -0.173 4.570 4.740 0.006 0.000 0.248 277 N C 0.729 176.198 175.510 -0.068 0.000 1.062 277 N CA 0.734 53.780 53.050 -0.005 0.000 0.704 277 N CB -0.934 37.537 38.487 -0.026 0.000 0.968 277 N HN 0.764 nan 8.380 nan 0.000 0.547 278 G N -0.560 108.220 108.800 -0.032 0.000 2.175 278 G HA2 -0.364 3.600 3.960 0.006 0.000 0.265 278 G HA3 -0.364 3.600 3.960 0.006 0.000 0.265 278 G C 0.292 175.138 174.900 -0.091 0.000 0.979 278 G CA 1.079 46.151 45.100 -0.047 0.000 0.663 278 G HN 0.590 nan 8.290 nan 0.000 0.533 279 R N 0.014 120.423 120.500 -0.151 0.000 2.607 279 R HA 0.677 5.021 4.340 0.006 0.000 0.261 279 R C 0.464 176.760 176.300 -0.007 0.000 1.051 279 R CA 0.111 56.057 56.100 -0.258 0.000 1.110 279 R CB 0.925 30.718 30.300 -0.845 0.000 1.158 279 R HN 0.377 nan 8.270 nan 0.000 0.543 280 T N -1.908 112.673 114.554 0.045 0.000 2.932 280 T HA 0.661 5.015 4.350 0.006 0.000 0.289 280 T C 0.016 174.943 174.700 0.377 0.000 1.039 280 T CA -0.817 61.407 62.100 0.208 0.000 1.024 280 T CB 1.126 70.077 68.868 0.138 0.000 1.090 280 T HN 0.377 nan 8.240 nan 0.000 0.496 281 I N 2.207 122.966 120.570 0.315 0.000 2.447 281 I HA 0.325 4.498 4.170 0.006 0.000 0.287 281 I C 0.120 176.260 176.117 0.039 0.000 1.023 281 I CA -1.133 60.231 61.300 0.106 0.000 1.083 281 I CB 1.651 39.481 38.000 -0.283 0.000 1.245 281 I HN 0.763 nan 8.210 nan 0.000 0.434 282 L N 6.806 128.000 121.223 -0.047 0.000 3.742 282 L HA -0.315 4.029 4.340 0.006 0.000 0.431 282 L C 1.254 178.243 176.870 0.198 0.000 1.220 282 L CA 0.889 55.743 54.840 0.023 0.000 0.863 282 L CB -1.521 40.467 42.059 -0.117 0.000 1.751 282 L HN 1.171 nan 8.230 nan 0.000 0.922 283 G N -1.322 107.582 108.800 0.174 0.000 2.184 283 G HA2 -0.343 3.621 3.960 0.006 0.000 0.264 283 G HA3 -0.343 3.621 3.960 0.006 0.000 0.264 283 G C 0.273 175.293 174.900 0.201 0.000 0.975 283 G CA 0.545 45.747 45.100 0.171 0.000 0.642 283 G HN 0.674 nan 8.290 nan 0.000 0.536 284 S N -0.198 115.677 115.700 0.292 0.000 2.525 284 S HA 0.613 5.086 4.470 0.006 0.000 0.290 284 S C 1.583 176.339 174.600 0.260 0.000 1.152 284 S CA 0.839 59.209 58.200 0.285 0.000 1.072 284 S CB 1.337 64.765 63.200 0.380 0.000 1.027 284 S HN 0.974 nan 8.310 nan 0.000 0.500 285 T N 2.015 116.673 114.554 0.173 0.000 3.100 285 T HA 0.236 4.590 4.350 0.006 0.000 0.253 285 T C 0.712 175.501 174.700 0.149 0.000 1.118 285 T CA 0.194 62.384 62.100 0.149 0.000 1.058 285 T CB -0.835 68.088 68.868 0.092 0.000 0.953 285 T HN 0.660 nan 8.240 nan 0.000 0.515 286 I N -2.008 118.642 120.570 0.134 0.000 3.067 286 I HA 0.637 4.811 4.170 0.006 0.000 0.312 286 I C -0.914 175.231 176.117 0.047 0.000 1.073 286 I CA -2.092 59.257 61.300 0.082 0.000 1.016 286 I CB 1.735 39.743 38.000 0.013 0.000 1.227 286 I HN -0.196 nan 8.210 nan 0.000 0.456 287 L N 3.157 124.388 121.223 0.013 0.000 2.315 287 L HA 0.337 4.680 4.340 0.006 0.000 0.283 287 L C 0.152 176.764 176.870 -0.429 0.000 1.089 287 L CA -0.202 54.592 54.840 -0.077 0.000 0.833 287 L CB 0.101 42.245 42.059 0.143 0.000 1.170 287 L HN 0.547 nan 8.230 nan 0.000 0.442 288 E N 3.058 122.556 120.200 -1.170 0.000 2.283 288 E HA 0.072 4.426 4.350 0.006 0.000 0.278 288 E C -0.229 176.060 176.600 -0.519 0.000 1.027 288 E CA -0.116 55.735 56.400 -0.915 0.000 0.843 288 E CB 1.774 30.685 29.700 -1.314 0.000 1.062 288 E HN 0.574 nan 8.360 nan 0.000 0.401 289 D N 1.010 121.227 120.400 -0.304 0.000 2.540 289 D HA -0.010 4.633 4.640 0.006 0.000 0.229 289 D C 0.127 176.331 176.300 -0.160 0.000 1.250 289 D CA -0.021 53.872 54.000 -0.177 0.000 0.817 289 D CB 0.157 40.836 40.800 -0.201 0.000 1.060 289 D HN 0.315 nan 8.370 nan 0.000 0.508 290 E N 0.151 120.207 120.200 -0.240 0.000 2.423 290 E HA 0.173 4.526 4.350 0.006 0.000 0.198 290 E C -0.696 175.637 176.600 -0.446 0.000 1.038 290 E CA -0.256 55.943 56.400 -0.334 0.000 1.011 290 E CB 0.231 29.688 29.700 -0.405 0.000 1.118 290 E HN 0.214 nan 8.360 nan 0.000 0.451 291 F N 1.133 121.073 119.950 -0.017 0.000 2.449 291 F HA 0.159 4.689 4.527 0.005 0.000 0.342 291 F C 1.021 176.889 175.800 0.114 0.000 1.127 291 F CA -1.012 57.047 58.000 0.097 0.000 0.975 291 F CB 1.500 40.674 39.000 0.290 0.000 1.146 291 F HN -0.205 nan 8.300 nan 0.000 0.444 292 T N 0.226 114.944 114.554 0.275 0.000 2.816 292 T HA 0.273 4.626 4.350 0.006 0.000 0.282 292 T C -1.993 172.864 174.700 0.261 0.000 0.993 292 T CA -1.847 60.386 62.100 0.223 0.000 0.994 292 T CB 1.465 70.449 68.868 0.193 0.000 1.025 292 T HN 0.250 nan 8.240 nan 0.000 0.529 293 P HA -0.064 nan 4.420 nan 0.000 0.216 293 P C 1.159 178.567 177.300 0.179 0.000 1.150 293 P CA 0.837 64.034 63.100 0.163 0.000 0.843 293 P CB -0.143 31.628 31.700 0.118 0.000 0.787 294 F N 0.831 120.840 119.950 0.098 0.000 2.102 294 F HA -0.191 4.340 4.527 0.005 0.000 0.298 294 F C 1.686 177.556 175.800 0.117 0.000 1.105 294 F CA 1.657 59.715 58.000 0.096 0.000 1.239 294 F CB -0.539 38.516 39.000 0.092 0.000 0.991 294 F HN -0.171 nan 8.300 nan 0.000 0.474 295 D N 0.027 120.630 120.400 0.338 0.000 2.123 295 D HA -0.167 4.476 4.640 0.006 0.000 0.196 295 D C 2.538 178.958 176.300 0.200 0.000 0.992 295 D CA 1.556 55.719 54.000 0.273 0.000 0.833 295 D CB -0.672 40.361 40.800 0.389 0.000 0.954 295 D HN 0.239 nan 8.370 nan 0.000 0.455 296 V N 0.624 120.683 119.914 0.241 0.000 2.261 296 V HA -0.199 3.924 4.120 0.006 0.000 0.246 296 V C 2.675 178.814 176.094 0.075 0.000 1.047 296 V CA 1.054 63.486 62.300 0.220 0.000 1.015 296 V CB -0.482 31.429 31.823 0.148 0.000 0.642 296 V HN 0.056 nan 8.190 nan 0.000 0.446 297 V N 0.470 120.366 119.914 -0.030 0.000 2.392 297 V HA -0.300 3.823 4.120 0.006 0.000 0.249 297 V C 2.590 178.589 176.094 -0.157 0.000 1.059 297 V CA 2.503 64.740 62.300 -0.104 0.000 1.051 297 V CB -0.874 30.856 31.823 -0.155 0.000 0.658 297 V HN 0.600 nan 8.190 nan 0.000 0.455 298 R N 0.050 120.394 120.500 -0.260 0.000 2.081 298 R HA -0.228 4.116 4.340 0.006 0.000 0.235 298 R C 2.315 178.558 176.300 -0.096 0.000 1.131 298 R CA 2.264 58.222 56.100 -0.236 0.000 0.960 298 R CB -0.257 29.869 30.300 -0.290 0.000 0.856 298 R HN 0.602 nan 8.270 nan 0.000 0.436 299 Q N -0.485 119.294 119.800 -0.035 0.000 2.259 299 Q HA 0.075 4.418 4.340 0.006 0.000 0.201 299 Q C -0.085 175.951 176.000 0.059 0.000 0.938 299 Q CA 0.452 56.247 55.803 -0.013 0.000 0.872 299 Q CB 0.411 29.100 28.738 -0.082 0.000 0.971 299 Q HN 0.369 nan 8.270 nan 0.000 0.494 300 C N 1.030 120.395 119.300 0.109 0.000 2.595 300 C HA 0.304 4.768 4.460 0.006 0.000 0.384 300 C C 0.808 175.817 174.990 0.031 0.000 1.289 300 C CA -0.695 58.378 59.018 0.093 0.000 2.372 300 C CB 0.816 28.598 27.740 0.070 0.000 2.593 300 C HN 0.486 nan 8.230 nan 0.000 0.639 301 S N 0.978 116.692 115.700 0.024 0.000 2.568 301 S HA 0.201 4.674 4.470 0.006 0.000 0.282 301 S C 1.307 175.907 174.600 0.000 0.000 1.338 301 S CA 0.318 58.522 58.200 0.005 0.000 1.045 301 S CB 0.655 63.855 63.200 -0.001 0.000 0.873 301 S HN 0.976 nan 8.310 nan 0.000 0.516 302 G N 2.303 111.099 108.800 -0.006 0.000 2.534 302 G HA2 0.134 4.097 3.960 0.006 0.000 0.217 302 G HA3 0.134 4.097 3.960 0.006 0.000 0.217 302 G C 0.427 175.325 174.900 -0.004 0.000 1.128 302 G CA 0.770 45.865 45.100 -0.008 0.000 0.784 302 G HN 1.169 nan 8.290 nan 0.000 0.542 303 V N -1.259 118.654 119.914 -0.001 0.000 2.555 303 V HA 0.766 4.889 4.120 0.006 0.000 0.302 303 V C -0.087 176.020 176.094 0.022 0.000 1.038 303 V CA -0.431 61.872 62.300 0.006 0.000 0.887 303 V CB 1.329 33.151 31.823 -0.001 0.000 0.991 303 V HN 0.085 nan 8.190 nan 0.000 0.434 304 T N 3.694 118.271 114.554 0.039 0.000 2.922 304 T HA 0.469 4.822 4.350 0.006 0.000 0.285 304 T C -0.278 174.510 174.700 0.147 0.000 1.005 304 T CA -0.432 61.712 62.100 0.073 0.000 1.061 304 T CB 1.031 69.930 68.868 0.050 0.000 1.007 304 T HN 0.759 nan 8.240 nan 0.000 0.502 305 F N 4.548 124.480 119.950 -0.030 0.000 2.652 305 F HA 0.333 4.864 4.527 0.006 0.000 0.352 305 F C 0.755 176.533 175.800 -0.037 0.000 1.259 305 F CA -1.427 56.555 58.000 -0.030 0.000 1.249 305 F CB -1.230 37.752 39.000 -0.030 0.000 1.628 305 F HN 0.718 nan 8.300 nan 0.000 0.654 306 Q N 0.000 119.905 119.800 0.174 0.000 2.315 306 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 306 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 306 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481