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_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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 G N 0.398 109.235 108.800 0.061 0.000 2.760 2 G HA2 0.457 4.417 3.960 0.000 0.000 0.540 2 G HA3 0.457 4.417 3.960 0.000 0.000 0.540 2 G C -1.424 173.576 174.900 0.168 0.000 1.476 2 G CA -0.536 44.613 45.100 0.081 0.000 0.949 2 G HN 1.855 nan 8.290 nan 0.000 0.633 3 F N 3.237 123.168 119.950 -0.032 0.000 2.683 3 F HA 0.760 5.288 4.527 0.000 0.000 0.333 3 F C -0.516 175.277 175.800 -0.012 0.000 1.160 3 F CA -0.499 57.472 58.000 -0.049 0.000 1.099 3 F CB 1.407 40.336 39.000 -0.118 0.000 1.344 3 F HN 1.081 nan 8.300 nan 0.000 0.534 4 R N 3.487 123.640 120.500 -0.577 0.000 2.712 4 R HA 0.515 4.856 4.340 0.000 0.000 0.272 4 R C -1.980 174.227 176.300 -0.154 0.000 1.032 4 R CA -1.332 54.626 56.100 -0.238 0.000 0.874 4 R CB 1.193 31.468 30.300 -0.041 0.000 1.256 4 R HN 0.418 nan 8.270 nan 0.000 0.468 5 K N 1.968 122.450 120.400 0.137 0.000 2.436 5 K HA 0.211 4.531 4.320 0.000 0.000 0.282 5 K C -0.852 175.667 176.600 -0.135 0.000 1.044 5 K CA 0.738 57.011 56.287 -0.023 0.000 1.028 5 K CB 0.438 32.836 32.500 -0.171 0.000 0.919 5 K HN 0.596 nan 8.250 nan 0.000 0.474 6 M N 2.982 122.459 119.600 -0.205 0.000 2.550 6 M HA 0.493 4.973 4.480 0.000 0.000 0.292 6 M C -0.827 175.292 176.300 -0.301 0.000 1.221 6 M CA -1.115 54.059 55.300 -0.211 0.000 0.873 6 M CB 2.385 34.868 32.600 -0.194 0.000 1.727 6 M HN 0.685 nan 8.290 nan 0.000 0.459 7 A N 1.264 123.939 122.820 -0.241 0.000 2.269 7 A HA 0.842 5.162 4.320 0.000 0.000 0.319 7 A C -0.977 176.443 177.584 -0.273 0.000 1.110 7 A CA -0.456 51.417 52.037 -0.273 0.000 0.847 7 A CB 0.481 19.391 19.000 -0.150 0.000 1.161 7 A HN 0.649 nan 8.150 nan 0.000 0.497 8 F N 0.523 120.340 119.950 -0.222 0.000 2.450 8 F HA 0.366 4.893 4.527 0.000 0.000 0.339 8 F C -1.691 174.075 175.800 -0.058 0.000 1.146 8 F CA -1.381 56.484 58.000 -0.225 0.000 1.267 8 F CB 0.127 38.952 39.000 -0.293 0.000 1.178 8 F HN 0.291 nan 8.300 nan 0.000 0.585 9 P HA 0.016 nan 4.420 nan 0.000 0.264 9 P C 0.068 177.468 177.300 0.166 0.000 1.193 9 P CA 0.232 63.408 63.100 0.127 0.000 0.763 9 P CB 0.607 32.378 31.700 0.117 0.000 0.810 10 S N 1.221 117.012 115.700 0.152 0.000 2.575 10 S HA 0.064 4.534 4.470 0.000 0.000 0.215 10 S C 2.038 176.631 174.600 -0.013 0.000 0.966 10 S CA 0.361 58.639 58.200 0.130 0.000 0.911 10 S CB -0.773 62.539 63.200 0.188 0.000 0.780 10 S HN 0.471 nan 8.310 nan 0.000 0.514 11 G N 2.763 111.566 108.800 0.005 0.000 2.513 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 11 G C 1.468 176.335 174.900 -0.056 0.000 1.160 11 G CA 0.956 46.049 45.100 -0.011 0.000 0.767 11 G HN 0.571 nan 8.290 nan 0.000 0.571 12 K N -0.325 120.018 120.400 -0.095 0.000 2.209 12 K HA 0.016 4.336 4.320 0.000 0.000 0.204 12 K C 2.453 178.958 176.600 -0.159 0.000 1.048 12 K CA 0.905 57.120 56.287 -0.120 0.000 0.940 12 K CB -0.039 32.378 32.500 -0.139 0.000 0.729 12 K HN 0.295 nan 8.250 nan 0.000 0.451 13 V N 0.898 120.651 119.914 -0.268 0.000 2.599 13 V HA -0.109 4.011 4.120 0.000 0.000 0.245 13 V C 1.734 177.776 176.094 -0.086 0.000 1.046 13 V CA 1.197 63.356 62.300 -0.235 0.000 1.065 13 V CB -0.178 31.270 31.823 -0.625 0.000 0.703 13 V HN 0.253 nan 8.190 nan 0.000 0.464 14 E N 0.977 121.138 120.200 -0.066 0.000 2.097 14 E HA -0.203 4.147 4.350 0.000 0.000 0.196 14 E C 2.205 178.810 176.600 0.008 0.000 1.000 14 E CA 1.402 57.800 56.400 -0.004 0.000 0.804 14 E CB -0.434 29.273 29.700 0.012 0.000 0.740 14 E HN 0.629 nan 8.360 nan 0.000 0.454 15 G N -0.240 108.552 108.800 -0.014 0.000 2.625 15 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 15 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 15 G C 1.183 176.074 174.900 -0.015 0.000 1.132 15 G CA 0.539 45.630 45.100 -0.014 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.538 16 C N 0.467 119.766 119.300 -0.002 0.000 3.038 16 C HA 0.447 4.907 4.460 0.000 0.000 0.279 16 C C 0.552 175.598 174.990 0.094 0.000 1.276 16 C CA -0.833 58.195 59.018 0.016 0.000 1.697 16 C CB -0.719 26.994 27.740 -0.044 0.000 2.032 16 C HN 0.236 nan 8.230 nan 0.000 0.636 17 M N 2.263 121.910 119.600 0.079 0.000 2.216 17 M HA 0.496 4.976 4.480 0.000 0.000 0.356 17 M C -0.091 176.264 176.300 0.091 0.000 1.205 17 M CA 0.126 55.465 55.300 0.065 0.000 1.122 17 M CB 0.593 33.217 32.600 0.040 0.000 1.571 17 M HN 0.195 nan 8.290 nan 0.000 0.464 18 V N 0.976 120.917 119.914 0.044 0.000 3.160 18 V HA 0.648 4.768 4.120 0.000 0.000 0.310 18 V C -1.005 175.065 176.094 -0.040 0.000 1.181 18 V CA -1.040 61.258 62.300 -0.003 0.000 1.047 18 V CB 2.130 33.908 31.823 -0.075 0.000 1.068 18 V HN 0.861 nan 8.190 nan 0.000 0.441 19 Q N 0.671 120.437 119.800 -0.056 0.000 2.293 19 Q HA 0.743 5.083 4.340 0.000 0.000 0.261 19 Q C -1.711 174.245 176.000 -0.074 0.000 0.960 19 Q CA -0.632 55.141 55.803 -0.050 0.000 0.882 19 Q CB 2.073 30.795 28.738 -0.027 0.000 1.275 19 Q HN 0.802 nan 8.270 nan 0.000 0.445 20 V N 3.364 123.238 119.914 -0.066 0.000 2.487 20 V HA 0.478 4.599 4.120 0.000 0.000 0.298 20 V C -0.566 175.516 176.094 -0.020 0.000 1.028 20 V CA -0.551 61.716 62.300 -0.054 0.000 0.860 20 V CB 1.936 33.715 31.823 -0.073 0.000 0.991 20 V HN 0.845 nan 8.190 nan 0.000 0.427 21 T N 3.361 117.913 114.554 -0.004 0.000 2.848 21 T HA 0.418 4.768 4.350 0.000 0.000 0.285 21 T C -0.811 173.879 174.700 -0.017 0.000 0.995 21 T CA -0.327 61.767 62.100 -0.009 0.000 0.970 21 T CB 1.402 70.255 68.868 -0.026 0.000 0.976 21 T HN 0.648 nan 8.240 nan 0.000 0.441 22 C N 3.558 122.835 119.300 -0.037 0.000 2.455 22 C HA 0.736 5.196 4.460 0.000 0.000 0.321 22 C C 1.443 176.382 174.990 -0.086 0.000 1.102 22 C CA 0.459 59.408 59.018 -0.115 0.000 1.413 22 C CB -0.664 27.003 27.740 -0.121 0.000 1.952 22 C HN 1.280 nan 8.230 nan 0.000 0.428 23 G N 4.351 113.096 108.800 -0.091 0.000 2.602 23 G HA2 -0.352 3.608 3.960 0.000 0.000 0.310 23 G HA3 -0.352 3.608 3.960 0.000 0.000 0.310 23 G C 1.080 175.961 174.900 -0.033 0.000 1.183 23 G CA 1.351 46.415 45.100 -0.059 0.000 0.979 23 G HN 1.267 nan 8.290 nan 0.000 0.545 24 T N -1.852 112.691 114.554 -0.019 0.000 3.086 24 T HA 0.479 4.829 4.350 0.000 0.000 0.250 24 T C 0.769 175.475 174.700 0.010 0.000 1.074 24 T CA 1.424 63.522 62.100 -0.003 0.000 0.988 24 T CB 0.186 69.054 68.868 0.001 0.000 0.988 24 T HN 0.737 nan 8.240 nan 0.000 0.530 25 T N 2.699 117.259 114.554 0.009 0.000 2.749 25 T HA 0.539 4.890 4.350 0.000 0.000 0.287 25 T C -0.635 174.075 174.700 0.018 0.000 0.970 25 T CA -0.315 61.802 62.100 0.028 0.000 0.980 25 T CB 1.475 70.371 68.868 0.047 0.000 0.924 25 T HN 0.183 nan 8.240 nan 0.000 0.456 26 T N 4.861 119.430 114.554 0.025 0.000 2.848 26 T HA 0.695 5.045 4.350 0.000 0.000 0.285 26 T C -0.714 173.992 174.700 0.009 0.000 0.995 26 T CA -0.691 61.416 62.100 0.012 0.000 0.970 26 T CB 0.856 69.736 68.868 0.019 0.000 0.976 26 T HN 0.473 nan 8.240 nan 0.000 0.441 27 L N 0.982 122.188 121.223 -0.027 0.000 2.485 27 L HA 0.759 5.099 4.340 0.000 0.000 0.245 27 L C -0.702 176.119 176.870 -0.081 0.000 1.137 27 L CA -1.162 53.642 54.840 -0.060 0.000 0.954 27 L CB 0.636 42.622 42.059 -0.122 0.000 1.560 27 L HN 0.287 nan 8.230 nan 0.000 0.403 28 N N -0.470 118.161 118.700 -0.115 0.000 2.492 28 N HA 0.719 5.459 4.740 0.000 0.000 0.289 28 N C -0.602 174.830 175.510 -0.130 0.000 1.133 28 N CA 0.009 52.995 53.050 -0.106 0.000 0.961 28 N CB 1.891 40.315 38.487 -0.106 0.000 1.186 28 N HN 0.998 nan 8.380 nan 0.000 0.493 29 G N -0.071 108.669 108.800 -0.100 0.000 2.574 29 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 29 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 29 G C -1.558 173.309 174.900 -0.055 0.000 1.298 29 G CA -0.409 44.630 45.100 -0.102 0.000 0.952 29 G HN 0.367 nan 8.290 nan 0.000 0.477 30 L N 0.983 122.181 121.223 -0.042 0.000 2.280 30 L HA 0.720 5.060 4.340 0.000 0.000 0.287 30 L C -1.370 175.573 176.870 0.122 0.000 1.023 30 L CA -1.109 53.703 54.840 -0.047 0.000 0.819 30 L CB 1.177 43.083 42.059 -0.254 0.000 1.212 30 L HN 0.561 nan 8.230 nan 0.000 0.420 31 W N 7.957 129.195 121.300 -0.103 0.000 2.291 31 W HA 0.619 5.279 4.660 -0.000 0.000 0.312 31 W C -1.911 174.558 176.519 -0.084 0.000 1.061 31 W CA -1.353 55.948 57.345 -0.073 0.000 1.296 31 W CB 0.718 30.136 29.460 -0.070 0.000 1.223 31 W HN 0.383 nan 8.180 nan 0.000 0.421 32 L N 8.115 129.379 121.223 0.069 0.000 2.376 32 L HA 0.265 4.605 4.340 0.000 0.000 0.275 32 L C 0.453 177.314 176.870 -0.015 0.000 0.987 32 L CA -0.790 53.965 54.840 -0.142 0.000 0.828 32 L CB 1.746 43.610 42.059 -0.326 0.000 1.249 32 L HN 0.440 nan 8.230 nan 0.000 0.409 33 D N 1.770 122.103 120.400 -0.112 0.000 3.452 33 D HA -0.273 4.368 4.640 0.000 0.000 0.164 33 D C 0.350 176.693 176.300 0.071 0.000 1.074 33 D CA 2.125 56.110 54.000 -0.025 0.000 1.069 33 D CB -0.174 40.669 40.800 0.072 0.000 0.527 33 D HN 0.934 nan 8.370 nan 0.000 0.558 34 D N 0.426 120.902 120.400 0.127 0.000 2.460 34 D HA 0.157 4.797 4.640 0.000 0.000 0.229 34 D C -0.278 176.098 176.300 0.127 0.000 1.170 34 D CA 0.084 54.199 54.000 0.192 0.000 0.827 34 D CB -0.153 40.714 40.800 0.112 0.000 0.973 34 D HN 0.087 nan 8.370 nan 0.000 0.496 35 T N -0.350 114.276 114.554 0.119 0.000 2.863 35 T HA 0.468 4.818 4.350 0.000 0.000 0.285 35 T C -0.554 174.089 174.700 -0.094 0.000 1.009 35 T CA -0.628 61.407 62.100 -0.108 0.000 0.989 35 T CB 2.506 71.194 68.868 -0.301 0.000 1.004 35 T HN -0.143 nan 8.240 nan 0.000 0.455 36 V N 3.729 123.481 119.914 -0.269 0.000 2.384 36 V HA 0.426 4.546 4.120 0.000 0.000 0.287 36 V C -1.194 174.686 176.094 -0.357 0.000 1.020 36 V CA -0.872 61.310 62.300 -0.198 0.000 0.850 36 V CB 0.670 32.350 31.823 -0.238 0.000 0.987 36 V HN 0.815 nan 8.190 nan 0.000 0.436 37 Y N 3.972 124.194 120.300 -0.131 0.000 2.342 37 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 37 Y C 0.527 176.292 175.900 -0.224 0.000 1.067 37 Y CA -0.511 57.483 58.100 -0.177 0.000 1.128 37 Y CB 1.658 39.997 38.460 -0.202 0.000 1.200 37 Y HN 0.858 nan 8.280 nan 0.000 0.464 38 C N 1.642 120.874 119.300 -0.114 0.000 3.311 38 C HA 0.641 5.102 4.460 0.000 0.000 0.325 38 C C -3.117 171.711 174.990 -0.271 0.000 1.352 38 C CA -2.790 56.102 59.018 -0.210 0.000 1.308 38 C CB 1.671 29.285 27.740 -0.211 0.000 1.619 38 C HN 0.516 nan 8.230 nan 0.000 0.469 39 P HA 0.229 nan 4.420 nan 0.000 0.267 39 P C 0.763 177.864 177.300 -0.332 0.000 1.205 39 P CA 0.086 62.869 63.100 -0.529 0.000 0.765 39 P CB 0.466 31.575 31.700 -0.986 0.000 0.828 40 R N 4.314 124.697 120.500 -0.193 0.000 2.193 40 R HA -0.167 4.173 4.340 0.000 0.000 0.229 40 R C 1.532 177.825 176.300 -0.011 0.000 1.110 40 R CA 1.318 57.326 56.100 -0.154 0.000 0.988 40 R CB -0.949 29.170 30.300 -0.302 0.000 0.871 40 R HN 0.626 nan 8.270 nan 0.000 0.458 41 H N 0.252 119.337 119.070 0.026 0.000 2.562 41 H HA 0.048 4.604 4.556 -0.000 0.000 0.272 41 H C 1.487 176.893 175.328 0.131 0.000 1.019 41 H CA 0.605 56.784 56.048 0.219 0.000 1.160 41 H CB 0.121 30.021 29.762 0.229 0.000 1.334 41 H HN 0.160 nan 8.280 nan 0.000 0.611 42 V N 2.329 122.221 119.914 -0.037 0.000 2.759 42 V HA -0.144 3.976 4.120 0.000 0.000 0.256 42 V C 1.937 178.085 176.094 0.089 0.000 1.080 42 V CA 1.225 63.521 62.300 -0.007 0.000 1.101 42 V CB -0.615 31.184 31.823 -0.039 0.000 0.698 42 V HN 0.623 nan 8.190 nan 0.000 0.477 43 I N -1.991 118.666 120.570 0.145 0.000 3.838 43 I HA 0.318 4.489 4.170 0.000 0.000 0.320 43 I C -0.127 176.054 176.117 0.108 0.000 1.429 43 I CA -0.374 60.988 61.300 0.104 0.000 1.223 43 I CB -0.830 37.246 38.000 0.127 0.000 1.147 43 I HN 0.128 nan 8.210 nan 0.000 0.410 44 C N 1.810 121.188 119.300 0.131 0.000 2.345 44 C HA 0.513 4.973 4.460 0.000 0.000 0.323 44 C C 1.442 176.463 174.990 0.051 0.000 1.276 44 C CA 0.044 59.118 59.018 0.094 0.000 1.543 44 C CB 1.021 28.850 27.740 0.148 0.000 2.211 44 C HN 0.823 nan 8.230 nan 0.000 0.493 45 T N 1.695 116.257 114.554 0.014 0.000 4.081 45 T HA -0.218 4.132 4.350 0.000 0.000 0.437 45 T C 0.258 174.966 174.700 0.012 0.000 0.904 45 T CA 1.126 63.228 62.100 0.003 0.000 1.087 45 T CB -0.593 68.272 68.868 -0.006 0.000 0.989 45 T HN 1.344 nan 8.240 nan 0.000 0.453 46 A N 0.646 123.471 122.820 0.009 0.000 2.483 46 A HA 0.600 4.920 4.320 0.000 0.000 0.308 46 A C 0.536 178.130 177.584 0.016 0.000 1.291 46 A CA 0.137 52.182 52.037 0.013 0.000 0.774 46 A CB 0.139 19.143 19.000 0.006 0.000 1.134 46 A HN 0.781 nan 8.150 nan 0.000 0.471 47 E N 0.431 120.647 120.200 0.026 0.000 3.927 47 E HA -0.169 4.182 4.350 0.000 0.000 0.330 47 E C -0.461 176.149 176.600 0.017 0.000 0.751 47 E CA 1.475 57.891 56.400 0.026 0.000 1.254 47 E CB -1.003 28.711 29.700 0.023 0.000 1.643 47 E HN 0.770 nan 8.360 nan 0.000 0.430 48 D N -0.733 119.674 120.400 0.011 0.000 2.692 48 D HA 0.517 5.157 4.640 0.000 0.000 0.290 48 D C -0.689 175.607 176.300 -0.006 0.000 1.281 48 D CA -0.227 53.773 54.000 -0.001 0.000 0.804 48 D CB 1.396 42.194 40.800 -0.003 0.000 1.331 48 D HN 0.069 nan 8.370 nan 0.000 0.432 49 M N 0.231 119.821 119.600 -0.018 0.000 2.719 49 M HA 0.280 4.760 4.480 0.000 0.000 0.149 49 M C -2.025 174.253 176.300 -0.036 0.000 0.965 49 M CA -0.602 54.681 55.300 -0.029 0.000 0.745 49 M CB -0.126 32.465 32.600 -0.015 0.000 3.178 49 M HN -0.032 nan 8.290 nan 0.000 0.333 50 L N 2.727 123.928 121.223 -0.037 0.000 2.261 50 L HA 0.463 4.803 4.340 0.000 0.000 0.289 50 L C 0.619 177.460 176.870 -0.048 0.000 1.059 50 L CA 0.121 54.941 54.840 -0.033 0.000 0.816 50 L CB 0.737 42.781 42.059 -0.024 0.000 1.191 50 L HN 0.834 nan 8.230 nan 0.000 0.431 51 N N 1.671 120.342 118.700 -0.048 0.000 2.681 51 N HA -0.143 4.598 4.740 0.000 0.000 0.259 51 N C -2.495 172.947 175.510 -0.114 0.000 1.066 51 N CA 0.022 53.036 53.050 -0.059 0.000 0.717 51 N CB -0.628 37.836 38.487 -0.038 0.000 0.885 51 N HN 0.373 nan 8.380 nan 0.000 0.547 52 P HA 0.225 nan 4.420 nan 0.000 0.277 52 P C -0.472 176.605 177.300 -0.373 0.000 1.240 52 P CA -0.428 62.468 63.100 -0.340 0.000 0.798 52 P CB 0.575 31.935 31.700 -0.567 0.000 0.979 53 N N 1.447 119.986 118.700 -0.268 0.000 2.801 53 N HA 0.089 4.829 4.740 0.000 0.000 0.235 53 N C 0.459 175.897 175.510 -0.120 0.000 1.069 53 N CA -0.134 52.830 53.050 -0.143 0.000 0.946 53 N CB -0.104 38.346 38.487 -0.061 0.000 1.212 53 N HN 0.334 nan 8.380 nan 0.000 0.509 54 Y N 1.330 121.657 120.300 0.045 0.000 2.081 54 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 54 Y C 2.308 178.241 175.900 0.056 0.000 1.163 54 Y CA 1.628 59.762 58.100 0.057 0.000 1.135 54 Y CB 0.094 38.595 38.460 0.069 0.000 0.970 54 Y HN 0.550 nan 8.280 nan 0.000 0.498 55 E N 0.287 120.610 120.200 0.205 0.000 2.118 55 E HA -0.289 4.061 4.350 0.000 0.000 0.195 55 E C 1.542 178.202 176.600 0.099 0.000 0.992 55 E CA 1.648 58.129 56.400 0.135 0.000 0.804 55 E CB -0.151 29.609 29.700 0.100 0.000 0.741 55 E HN 0.487 nan 8.360 nan 0.000 0.458 56 D N -0.311 120.132 120.400 0.070 0.000 2.123 56 D HA -0.086 4.554 4.640 0.000 0.000 0.200 56 D C 2.077 178.403 176.300 0.044 0.000 0.976 56 D CA 0.845 54.871 54.000 0.043 0.000 0.831 56 D CB 0.010 40.819 40.800 0.016 0.000 0.974 56 D HN 0.195 nan 8.370 nan 0.000 0.469 57 L N -0.040 121.209 121.223 0.043 0.000 2.083 57 L HA -0.111 4.229 4.340 0.000 0.000 0.209 57 L C 2.290 179.200 176.870 0.067 0.000 1.083 57 L CA 0.332 55.194 54.840 0.038 0.000 0.752 57 L CB -0.395 41.681 42.059 0.028 0.000 0.899 57 L HN 0.205 nan 8.230 nan 0.000 0.433 58 L N -0.117 121.178 121.223 0.121 0.000 2.131 58 L HA -0.204 4.136 4.340 0.000 0.000 0.210 58 L C 2.374 179.333 176.870 0.148 0.000 1.092 58 L CA 1.571 56.504 54.840 0.155 0.000 0.759 58 L CB -0.480 41.703 42.059 0.206 0.000 0.903 58 L HN 0.106 nan 8.230 nan 0.000 0.435 59 I N 0.592 121.230 120.570 0.113 0.000 2.208 59 I HA -0.263 3.907 4.170 0.000 0.000 0.245 59 I C 2.089 178.251 176.117 0.075 0.000 1.097 59 I CA 1.396 62.755 61.300 0.098 0.000 1.363 59 I CB -0.920 37.118 38.000 0.063 0.000 1.051 59 I HN 0.483 nan 8.210 nan 0.000 0.413 60 R N 0.896 121.419 120.500 0.039 0.000 2.404 60 R HA 0.096 4.437 4.340 0.000 0.000 0.236 60 R C -0.068 176.214 176.300 -0.029 0.000 1.044 60 R CA 0.053 56.157 56.100 0.007 0.000 1.133 60 R CB -0.037 30.258 30.300 -0.009 0.000 1.142 60 R HN 0.026 nan 8.270 nan 0.000 0.512 61 K N 1.874 122.261 120.400 -0.022 0.000 2.292 61 K HA 0.234 4.554 4.320 0.000 0.000 0.257 61 K C -0.499 176.060 176.600 -0.068 0.000 0.940 61 K CA -0.422 55.776 56.287 -0.149 0.000 0.811 61 K CB 2.209 34.549 32.500 -0.266 0.000 1.120 61 K HN 0.257 nan 8.250 nan 0.000 0.428 62 S N 1.320 116.970 115.700 -0.083 0.000 2.681 62 S HA 0.326 4.796 4.470 0.000 0.000 0.299 62 S C 0.865 175.527 174.600 0.105 0.000 1.113 62 S CA -0.695 57.560 58.200 0.091 0.000 1.013 62 S CB 1.184 64.430 63.200 0.077 0.000 1.076 62 S HN 0.423 nan 8.310 nan 0.000 0.534 63 N N 1.059 119.931 118.700 0.288 0.000 2.137 63 N HA -0.192 4.548 4.740 0.000 0.000 0.190 63 N C 1.429 177.072 175.510 0.222 0.000 1.017 63 N CA 1.519 54.770 53.050 0.334 0.000 0.859 63 N CB -0.864 37.778 38.487 0.258 0.000 1.002 63 N HN 0.787 nan 8.380 nan 0.000 0.428 64 H N 0.704 119.812 119.070 0.062 0.000 2.521 64 H HA 0.092 4.648 4.556 0.000 0.000 0.286 64 H C 1.263 176.556 175.328 -0.059 0.000 1.034 64 H CA 0.764 56.817 56.048 0.008 0.000 1.278 64 H CB 0.405 30.163 29.762 -0.007 0.000 1.386 64 H HN 0.126 nan 8.280 nan 0.000 0.567 65 S N 0.026 115.668 115.700 -0.096 0.000 2.423 65 S HA -0.078 4.392 4.470 0.000 0.000 0.231 65 S C 0.205 174.544 174.600 -0.434 0.000 1.014 65 S CA 0.457 58.462 58.200 -0.325 0.000 0.965 65 S CB -0.174 62.678 63.200 -0.581 0.000 0.785 65 S HN 0.180 nan 8.310 nan 0.000 0.495 66 F N 1.773 121.633 119.950 -0.150 0.000 2.404 66 F HA 0.449 4.976 4.527 -0.000 0.000 0.358 66 F C -0.163 175.528 175.800 -0.183 0.000 1.120 66 F CA -1.128 56.777 58.000 -0.159 0.000 1.144 66 F CB 0.542 39.446 39.000 -0.162 0.000 1.133 66 F HN -0.019 nan 8.300 nan 0.000 0.495 67 L N 5.753 126.969 121.223 -0.011 0.000 2.257 67 L HA 0.599 4.939 4.340 0.000 0.000 0.290 67 L C -0.808 176.022 176.870 -0.068 0.000 1.044 67 L CA -0.549 54.244 54.840 -0.078 0.000 0.810 67 L CB 0.897 42.902 42.059 -0.090 0.000 1.193 67 L HN 0.322 nan 8.230 nan 0.000 0.425 68 V N 5.587 125.432 119.914 -0.114 0.000 2.448 68 V HA 0.531 4.651 4.120 0.000 0.000 0.295 68 V C -0.376 175.608 176.094 -0.183 0.000 1.025 68 V CA -0.632 61.570 62.300 -0.164 0.000 0.859 68 V CB 1.557 33.234 31.823 -0.244 0.000 0.988 68 V HN 0.752 nan 8.190 nan 0.000 0.431 69 Q N 2.983 122.690 119.800 -0.156 0.000 2.321 69 Q HA 0.766 5.106 4.340 0.000 0.000 0.270 69 Q C -0.618 175.306 176.000 -0.127 0.000 1.032 69 Q CA -0.628 55.096 55.803 -0.132 0.000 0.784 69 Q CB 2.678 31.372 28.738 -0.074 0.000 1.264 69 Q HN 0.859 nan 8.270 nan 0.000 0.448 70 A N 2.225 124.966 122.820 -0.132 0.000 2.316 70 A HA 0.738 5.058 4.320 0.000 0.000 0.324 70 A C 0.695 178.294 177.584 0.026 0.000 1.375 70 A CA 0.325 52.336 52.037 -0.042 0.000 0.882 70 A CB -0.025 18.930 19.000 -0.076 0.000 1.152 70 A HN 0.941 nan 8.150 nan 0.000 0.512 71 G N 2.417 111.239 108.800 0.037 0.000 2.561 71 G HA2 -0.317 3.643 3.960 0.000 0.000 0.289 71 G HA3 -0.317 3.643 3.960 0.000 0.000 0.289 71 G C 0.555 175.465 174.900 0.018 0.000 1.169 71 G CA 0.422 45.546 45.100 0.040 0.000 0.980 71 G HN 0.725 nan 8.290 nan 0.000 0.550 72 N N 0.656 119.367 118.700 0.019 0.000 2.251 72 N HA 0.283 5.023 4.740 0.000 0.000 0.217 72 N C -0.023 175.486 175.510 -0.002 0.000 1.124 72 N CA 0.536 53.591 53.050 0.008 0.000 0.843 72 N CB 1.026 39.521 38.487 0.013 0.000 1.024 72 N HN 0.375 nan 8.380 nan 0.000 0.501 73 V N 1.407 121.316 119.914 -0.008 0.000 2.435 73 V HA 0.238 4.359 4.120 0.000 0.000 0.290 73 V C 0.097 176.150 176.094 -0.069 0.000 1.030 73 V CA -0.780 61.506 62.300 -0.023 0.000 0.881 73 V CB 2.059 33.883 31.823 0.001 0.000 0.983 73 V HN -0.042 nan 8.190 nan 0.000 0.445 74 Q N 3.513 123.270 119.800 -0.071 0.000 2.286 74 Q HA 0.528 4.869 4.340 0.000 0.000 0.257 74 Q C -0.828 175.091 176.000 -0.135 0.000 0.941 74 Q CA 0.186 55.927 55.803 -0.102 0.000 0.912 74 Q CB 1.210 29.901 28.738 -0.077 0.000 1.192 74 Q HN 0.614 nan 8.270 nan 0.000 0.410 75 L N 2.726 123.824 121.223 -0.207 0.000 2.272 75 L HA 0.487 4.827 4.340 0.000 0.000 0.289 75 L C 0.268 177.028 176.870 -0.184 0.000 1.032 75 L CA -0.699 53.990 54.840 -0.253 0.000 0.810 75 L CB 1.343 43.109 42.059 -0.489 0.000 1.205 75 L HN 0.435 nan 8.230 nan 0.000 0.422 76 R N 2.781 123.209 120.500 -0.119 0.000 2.316 76 R HA 0.304 4.644 4.340 0.000 0.000 0.314 76 R C -0.905 175.351 176.300 -0.074 0.000 1.069 76 R CA -0.471 55.583 56.100 -0.076 0.000 0.959 76 R CB 0.796 31.077 30.300 -0.032 0.000 0.987 76 R HN 0.399 nan 8.270 nan 0.000 0.446 77 V N 7.840 127.719 119.914 -0.059 0.000 2.488 77 V HA 0.083 4.203 4.120 0.000 0.000 0.277 77 V C 1.239 177.341 176.094 0.014 0.000 1.046 77 V CA -0.021 62.254 62.300 -0.041 0.000 0.986 77 V CB 1.128 32.947 31.823 -0.006 0.000 0.989 77 V HN 0.816 nan 8.190 nan 0.000 0.475 78 I N 1.447 122.018 120.570 0.001 0.000 4.154 78 I HA 0.717 4.887 4.170 0.000 0.000 0.334 78 I C 0.580 176.705 176.117 0.014 0.000 1.371 78 I CA -0.024 61.288 61.300 0.019 0.000 1.110 78 I CB 0.720 38.723 38.000 0.005 0.000 1.085 78 I HN 0.630 nan 8.210 nan 0.000 0.398 79 G N 1.617 110.423 108.800 0.010 0.000 2.579 79 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 79 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 79 G C -1.705 173.186 174.900 -0.016 0.000 1.484 79 G CA -0.459 44.622 45.100 -0.031 0.000 0.813 79 G HN 0.487 nan 8.290 nan 0.000 0.515 80 H N -1.633 117.386 119.070 -0.084 0.000 3.064 80 H HA 0.848 5.404 4.556 0.000 0.000 0.352 80 H C -0.767 174.509 175.328 -0.086 0.000 1.260 80 H CA -0.408 55.549 56.048 -0.152 0.000 1.160 80 H CB 1.663 31.310 29.762 -0.191 0.000 1.879 80 H HN 1.308 nan 8.280 nan 0.000 0.544 81 S N 2.030 117.730 115.700 -0.001 0.000 2.636 81 S HA 0.495 4.966 4.470 0.000 0.000 0.268 81 S C -0.999 173.605 174.600 0.007 0.000 1.159 81 S CA -1.108 57.090 58.200 -0.003 0.000 0.815 81 S CB 2.427 65.595 63.200 -0.053 0.000 1.130 81 S HN 0.808 nan 8.310 nan 0.000 0.471 82 M N 1.491 121.102 119.600 0.019 0.000 2.383 82 M HA 0.552 5.032 4.480 0.000 0.000 0.325 82 M C -1.476 174.823 176.300 -0.002 0.000 1.092 82 M CA -0.257 55.047 55.300 0.006 0.000 0.961 82 M CB 1.940 34.561 32.600 0.034 0.000 1.672 82 M HN 0.886 nan 8.290 nan 0.000 0.438 83 Q N 4.818 124.611 119.800 -0.012 0.000 2.337 83 Q HA 0.322 4.662 4.340 0.000 0.000 0.264 83 Q C -0.569 175.416 176.000 -0.024 0.000 1.007 83 Q CA -0.484 55.318 55.803 -0.002 0.000 0.727 83 Q CB 0.838 29.591 28.738 0.025 0.000 1.256 83 Q HN 1.072 nan 8.270 nan 0.000 0.467 84 N N 1.496 120.182 118.700 -0.023 0.000 1.241 84 N HA -0.288 4.452 4.740 0.000 0.000 0.135 84 N C 0.111 175.581 175.510 -0.067 0.000 0.723 84 N CA 1.942 54.970 53.050 -0.037 0.000 0.950 84 N CB -1.247 37.209 38.487 -0.051 0.000 1.215 84 N HN 0.723 nan 8.380 nan 0.000 0.520 85 C N 1.827 121.071 119.300 -0.093 0.000 2.625 85 C HA 0.448 4.908 4.460 0.000 0.000 0.285 85 C C 0.963 175.913 174.990 -0.066 0.000 1.279 85 C CA -0.404 58.547 59.018 -0.111 0.000 1.698 85 C CB -1.692 25.972 27.740 -0.127 0.000 1.821 85 C HN 0.160 nan 8.230 nan 0.000 0.600 86 L N 0.155 121.332 121.223 -0.077 0.000 2.303 86 L HA 0.628 4.968 4.340 0.000 0.000 0.266 86 L C -0.366 176.454 176.870 -0.083 0.000 1.011 86 L CA -0.631 54.165 54.840 -0.073 0.000 0.818 86 L CB 1.264 43.296 42.059 -0.044 0.000 1.326 86 L HN -0.025 nan 8.230 nan 0.000 0.435 87 L N 1.271 122.427 121.223 -0.113 0.000 2.334 87 L HA 0.554 4.894 4.340 0.000 0.000 0.276 87 L C -0.531 176.224 176.870 -0.192 0.000 1.014 87 L CA -0.682 54.073 54.840 -0.142 0.000 0.815 87 L CB 2.054 43.998 42.059 -0.192 0.000 1.268 87 L HN 0.535 nan 8.230 nan 0.000 0.428 88 R N 3.580 123.950 120.500 -0.217 0.000 2.337 88 R HA 0.584 4.924 4.340 0.000 0.000 0.319 88 R C -1.305 174.802 176.300 -0.322 0.000 0.954 88 R CA -0.527 55.372 56.100 -0.335 0.000 0.840 88 R CB 1.467 31.610 30.300 -0.261 0.000 1.164 88 R HN 0.464 nan 8.270 nan 0.000 0.472 89 L N 3.165 124.158 121.223 -0.384 0.000 2.287 89 L HA 0.449 4.789 4.340 0.000 0.000 0.287 89 L C 0.121 176.837 176.870 -0.256 0.000 1.022 89 L CA -0.681 53.953 54.840 -0.344 0.000 0.814 89 L CB 1.500 43.294 42.059 -0.442 0.000 1.217 89 L HN 0.373 nan 8.230 nan 0.000 0.420 90 K N 3.358 123.655 120.400 -0.172 0.000 2.249 90 K HA 0.543 4.863 4.320 0.000 0.000 0.280 90 K C -0.629 175.913 176.600 -0.097 0.000 1.033 90 K CA -0.514 55.705 56.287 -0.114 0.000 0.946 90 K CB 1.255 33.710 32.500 -0.075 0.000 1.005 90 K HN 0.488 nan 8.250 nan 0.000 0.469 91 V N 0.490 120.362 119.914 -0.070 0.000 3.046 91 V HA 0.307 4.427 4.120 0.000 0.000 0.316 91 V C 0.417 176.507 176.094 -0.006 0.000 1.104 91 V CA -0.680 61.573 62.300 -0.079 0.000 1.006 91 V CB 1.684 33.394 31.823 -0.190 0.000 1.058 91 V HN 0.921 nan 8.190 nan 0.000 0.440 92 D N -0.341 120.053 120.400 -0.009 0.000 2.349 92 D HA 0.049 4.689 4.640 0.000 0.000 0.224 92 D C 0.488 176.830 176.300 0.069 0.000 1.029 92 D CA 0.335 54.350 54.000 0.025 0.000 0.879 92 D CB -0.025 40.782 40.800 0.013 0.000 0.906 92 D HN 0.621 nan 8.370 nan 0.000 0.528 93 T N -0.122 114.508 114.554 0.128 0.000 2.848 93 T HA 0.336 4.686 4.350 0.000 0.000 0.285 93 T C -0.805 174.119 174.700 0.374 0.000 0.995 93 T CA -0.732 61.504 62.100 0.227 0.000 0.970 93 T CB 1.866 70.903 68.868 0.281 0.000 0.976 93 T HN -0.030 nan 8.240 nan 0.000 0.441 94 S N 2.962 118.787 115.700 0.210 0.000 2.499 94 S HA 0.183 4.653 4.470 0.000 0.000 0.275 94 S C 0.380 174.927 174.600 -0.089 0.000 1.257 94 S CA -0.694 57.570 58.200 0.108 0.000 1.050 94 S CB 0.003 63.220 63.200 0.028 0.000 0.937 94 S HN 0.629 nan 8.310 nan 0.000 0.490 95 N N 5.504 123.855 118.700 -0.581 0.000 2.417 95 N HA 0.115 4.855 4.740 0.000 0.000 0.272 95 N C -1.845 173.318 175.510 -0.578 0.000 1.304 95 N CA -1.548 50.735 53.050 -1.277 0.000 0.906 95 N CB 1.015 38.309 38.487 -1.988 0.000 1.135 95 N HN 0.373 nan 8.380 nan 0.000 0.483 96 P HA -0.075 nan 4.420 nan 0.000 0.222 96 P C 0.120 177.310 177.300 -0.184 0.000 1.147 96 P CA 1.335 64.318 63.100 -0.195 0.000 0.790 96 P CB 0.259 31.894 31.700 -0.108 0.000 0.780 97 K N -1.446 118.800 120.400 -0.256 0.000 2.387 97 K HA 0.131 4.451 4.320 0.000 0.000 0.198 97 K C 0.122 176.620 176.600 -0.169 0.000 1.022 97 K CA 0.066 56.248 56.287 -0.176 0.000 1.128 97 K CB -0.159 32.251 32.500 -0.151 0.000 0.853 97 K HN 0.051 nan 8.250 nan 0.000 0.523 98 T N 4.668 119.094 114.554 -0.214 0.000 2.831 98 T HA 0.030 4.380 4.350 0.000 0.000 0.291 98 T C -1.829 172.857 174.700 -0.024 0.000 0.981 98 T CA -0.651 61.367 62.100 -0.136 0.000 1.174 98 T CB 0.382 69.180 68.868 -0.117 0.000 0.929 98 T HN 0.188 nan 8.240 nan 0.000 0.532 99 P HA 0.368 nan 4.420 nan 0.000 0.284 99 P C -0.553 176.842 177.300 0.158 0.000 1.287 99 P CA -0.952 62.185 63.100 0.062 0.000 0.824 99 P CB 1.086 32.802 31.700 0.026 0.000 1.180 100 K N 0.504 120.961 120.400 0.095 0.000 2.401 100 K HA 0.221 4.541 4.320 0.000 0.000 0.278 100 K C -0.201 176.487 176.600 0.145 0.000 1.018 100 K CA 0.515 56.845 56.287 0.072 0.000 0.981 100 K CB -0.097 32.417 32.500 0.024 0.000 0.933 100 K HN 0.551 nan 8.250 nan 0.000 0.477 101 Y N -0.837 119.452 120.300 -0.018 0.000 2.670 101 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 101 Y C -1.440 174.444 175.900 -0.027 0.000 1.185 101 Y CA -1.359 56.740 58.100 -0.001 0.000 1.053 101 Y CB 1.468 40.028 38.460 0.167 0.000 1.298 101 Y HN 0.340 nan 8.280 nan 0.000 0.459 102 K N 1.370 121.861 120.400 0.152 0.000 2.536 102 K HA 0.500 4.820 4.320 0.000 0.000 0.269 102 K C -2.069 174.782 176.600 0.417 0.000 0.965 102 K CA -0.805 55.510 56.287 0.047 0.000 0.860 102 K CB 2.938 35.456 32.500 0.030 0.000 1.423 102 K HN 0.682 nan 8.250 nan 0.000 0.438 103 F N 2.110 122.162 119.950 0.170 0.000 2.411 103 F HA 0.412 4.939 4.527 0.000 0.000 0.352 103 F C 0.224 176.075 175.800 0.085 0.000 1.123 103 F CA -1.164 56.924 58.000 0.146 0.000 1.044 103 F CB 1.850 40.893 39.000 0.072 0.000 1.135 103 F HN 0.162 nan 8.300 nan 0.000 0.461 104 V N 1.795 121.872 119.914 0.271 0.000 2.914 104 V HA 0.635 4.755 4.120 0.000 0.000 0.314 104 V C -1.019 175.168 176.094 0.154 0.000 1.084 104 V CA -1.155 61.248 62.300 0.171 0.000 0.963 104 V CB 2.095 34.001 31.823 0.138 0.000 1.025 104 V HN 0.844 nan 8.190 nan 0.000 0.432 105 R N 2.766 123.355 120.500 0.149 0.000 2.288 105 R HA 0.653 4.993 4.340 0.000 0.000 0.326 105 R C -0.478 175.975 176.300 0.255 0.000 0.959 105 R CA -0.672 55.552 56.100 0.206 0.000 0.834 105 R CB 1.099 31.462 30.300 0.107 0.000 1.157 105 R HN 0.902 nan 8.270 nan 0.000 0.470 106 I N 0.201 120.958 120.570 0.312 0.000 3.021 106 I HA 0.286 4.456 4.170 0.000 0.000 0.303 106 I C -0.095 176.168 176.117 0.243 0.000 1.044 106 I CA -0.364 61.060 61.300 0.206 0.000 1.266 106 I CB 0.619 38.692 38.000 0.121 0.000 1.447 106 I HN 0.413 nan 8.210 nan 0.000 0.593 107 Q N 1.538 121.449 119.800 0.185 0.000 2.204 107 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 107 Q C -2.407 173.690 176.000 0.161 0.000 0.981 107 Q CA -1.926 53.993 55.803 0.193 0.000 0.897 107 Q CB 0.697 29.535 28.738 0.166 0.000 1.273 107 Q HN 0.453 nan 8.270 nan 0.000 0.464 108 P HA 0.053 nan 4.420 nan 0.000 0.266 108 P C 0.585 177.926 177.300 0.068 0.000 1.195 108 P CA 1.096 64.256 63.100 0.100 0.000 0.768 108 P CB 0.392 32.136 31.700 0.073 0.000 0.838 109 G N 1.206 110.018 108.800 0.020 0.000 2.284 109 G HA2 -0.229 3.731 3.960 0.000 0.000 0.230 109 G HA3 -0.229 3.731 3.960 0.000 0.000 0.230 109 G C 0.127 175.040 174.900 0.022 0.000 1.021 109 G CA -0.333 44.768 45.100 0.001 0.000 0.619 109 G HN 0.578 nan 8.290 nan 0.000 0.510 110 Q N 1.443 121.285 119.800 0.071 0.000 2.354 110 Q HA 0.509 4.849 4.340 0.000 0.000 0.244 110 Q C 0.705 176.758 176.000 0.089 0.000 0.969 110 Q CA 0.611 56.478 55.803 0.106 0.000 0.885 110 Q CB 0.908 29.738 28.738 0.153 0.000 1.241 110 Q HN 0.562 nan 8.270 nan 0.000 0.461 111 T N -1.236 113.368 114.554 0.084 0.000 2.944 111 T HA 0.779 5.129 4.350 0.000 0.000 0.284 111 T C -0.487 174.302 174.700 0.148 0.000 1.010 111 T CA -0.710 61.368 62.100 -0.036 0.000 1.025 111 T CB 0.712 69.514 68.868 -0.110 0.000 1.079 111 T HN 0.536 nan 8.240 nan 0.000 0.516 112 F N -2.369 117.518 119.950 -0.106 0.000 2.770 112 F HA 0.711 5.238 4.527 0.000 0.000 0.313 112 F C -1.007 174.629 175.800 -0.273 0.000 1.154 112 F CA -1.305 56.617 58.000 -0.130 0.000 0.923 112 F CB 0.822 39.744 39.000 -0.130 0.000 1.301 112 F HN 0.579 nan 8.300 nan 0.000 0.449 113 S N 0.916 116.491 115.700 -0.209 0.000 2.541 113 S HA 0.757 5.227 4.470 0.000 0.000 0.283 113 S C -0.840 173.502 174.600 -0.429 0.000 1.196 113 S CA -0.702 57.204 58.200 -0.489 0.000 1.062 113 S CB 1.771 64.561 63.200 -0.682 0.000 1.009 113 S HN 0.554 nan 8.310 nan 0.000 0.502 114 V N 3.368 122.996 119.914 -0.477 0.000 2.495 114 V HA 0.415 4.535 4.120 0.000 0.000 0.298 114 V C -0.718 175.228 176.094 -0.246 0.000 1.031 114 V CA -0.730 61.381 62.300 -0.314 0.000 0.871 114 V CB 1.583 32.992 31.823 -0.690 0.000 0.988 114 V HN 0.696 nan 8.190 nan 0.000 0.432 115 L N 5.606 126.909 121.223 0.133 0.000 2.272 115 L HA 0.753 5.093 4.340 0.000 0.000 0.284 115 L C 0.553 177.500 176.870 0.129 0.000 1.045 115 L CA -0.034 54.898 54.840 0.154 0.000 0.842 115 L CB 0.669 42.883 42.059 0.257 0.000 1.224 115 L HN 0.742 nan 8.230 nan 0.000 0.430 116 A N 4.413 127.299 122.820 0.109 0.000 2.450 116 A HA 0.487 4.807 4.320 0.000 0.000 0.255 116 A C -0.236 177.396 177.584 0.080 0.000 1.096 116 A CA -0.170 51.969 52.037 0.170 0.000 0.778 116 A CB 0.211 19.364 19.000 0.254 0.000 1.031 116 A HN 0.831 nan 8.150 nan 0.000 0.494 117 C N 2.362 121.578 119.300 -0.140 0.000 2.888 117 C HA 0.821 5.281 4.460 0.000 0.000 0.308 117 C C -1.708 172.943 174.990 -0.565 0.000 1.213 117 C CA -0.659 58.264 59.018 -0.160 0.000 1.461 117 C CB 0.689 28.394 27.740 -0.057 0.000 1.934 117 C HN 0.788 nan 8.230 nan 0.000 0.474 118 Y N 2.999 123.350 120.300 0.085 0.000 2.421 118 Y HA 0.368 4.919 4.550 0.001 0.000 0.339 118 Y C 0.637 176.565 175.900 0.047 0.000 0.996 118 Y CA -0.452 57.690 58.100 0.070 0.000 1.046 118 Y CB 1.189 39.693 38.460 0.073 0.000 1.226 118 Y HN 0.917 nan 8.280 nan 0.000 0.445 119 N N 1.243 120.029 118.700 0.142 0.000 2.708 119 N HA -0.227 4.513 4.740 0.000 0.000 0.249 119 N C 0.990 176.532 175.510 0.053 0.000 1.097 119 N CA 0.962 54.063 53.050 0.085 0.000 0.710 119 N CB -0.912 37.633 38.487 0.098 0.000 1.032 119 N HN 1.249 nan 8.380 nan 0.000 0.551 120 G N -1.294 107.525 108.800 0.031 0.000 2.184 120 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 120 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 120 G C 0.031 174.959 174.900 0.047 0.000 0.975 120 G CA 0.503 45.616 45.100 0.022 0.000 0.642 120 G HN 0.790 nan 8.290 nan 0.000 0.536 121 S N 1.244 116.989 115.700 0.075 0.000 2.438 121 S HA 0.654 5.125 4.470 0.000 0.000 0.316 121 S C -2.417 172.250 174.600 0.113 0.000 1.084 121 S CA -1.338 56.916 58.200 0.089 0.000 1.107 121 S CB 1.576 64.834 63.200 0.097 0.000 0.981 121 S HN 0.074 nan 8.310 nan 0.000 0.466 122 P HA 0.090 nan 4.420 nan 0.000 0.264 122 P C 0.136 177.519 177.300 0.139 0.000 1.193 122 P CA 0.076 63.240 63.100 0.106 0.000 0.763 122 P CB 0.891 32.642 31.700 0.084 0.000 0.810 123 S N 2.077 117.888 115.700 0.184 0.000 2.539 123 S HA 0.450 4.920 4.470 0.000 0.000 0.226 123 S C 0.731 175.425 174.600 0.157 0.000 1.054 123 S CA 0.376 58.694 58.200 0.196 0.000 0.910 123 S CB 0.065 63.456 63.200 0.317 0.000 0.818 123 S HN 0.549 nan 8.310 nan 0.000 0.490 124 G N 0.047 108.945 108.800 0.163 0.000 2.576 124 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 124 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 124 G C -2.217 172.765 174.900 0.137 0.000 1.442 124 G CA -0.185 45.001 45.100 0.143 0.000 0.792 124 G HN 0.702 nan 8.290 nan 0.000 0.491 125 V N 0.782 120.767 119.914 0.119 0.000 2.760 125 V HA 0.904 5.024 4.120 0.000 0.000 0.309 125 V C -1.521 174.610 176.094 0.061 0.000 1.077 125 V CA -0.798 61.525 62.300 0.039 0.000 0.910 125 V CB 1.536 33.397 31.823 0.063 0.000 1.008 125 V HN 1.365 nan 8.190 nan 0.000 0.424 126 Y N 2.766 123.003 120.300 -0.105 0.000 2.625 126 Y HA 0.817 5.367 4.550 0.000 0.000 0.338 126 Y C -0.825 174.929 175.900 -0.242 0.000 1.123 126 Y CA -1.289 56.706 58.100 -0.175 0.000 1.046 126 Y CB 1.547 39.887 38.460 -0.201 0.000 1.299 126 Y HN 0.583 nan 8.280 nan 0.000 0.464 127 Q N 1.670 121.394 119.800 -0.125 0.000 2.230 127 Q HA 0.742 5.082 4.340 0.000 0.000 0.253 127 Q C -0.742 175.093 176.000 -0.276 0.000 0.919 127 Q CA -0.246 55.383 55.803 -0.291 0.000 0.908 127 Q CB 1.436 29.973 28.738 -0.335 0.000 1.245 127 Q HN 1.034 nan 8.270 nan 0.000 0.437 128 C N 0.366 119.377 119.300 -0.482 0.000 3.336 128 C HA 1.052 5.512 4.460 0.000 0.000 0.339 128 C C -0.994 173.599 174.990 -0.661 0.000 1.468 128 C CA -0.568 58.154 59.018 -0.493 0.000 1.287 128 C CB 0.934 28.427 27.740 -0.412 0.000 1.682 128 C HN 0.970 nan 8.230 nan 0.000 0.451 129 A N 0.603 123.116 122.820 -0.513 0.000 2.401 129 A HA 0.798 5.118 4.320 0.000 0.000 0.310 129 A C -0.654 176.754 177.584 -0.294 0.000 1.075 129 A CA -0.413 51.387 52.037 -0.394 0.000 0.746 129 A CB 1.338 20.191 19.000 -0.244 0.000 1.277 129 A HN 1.411 nan 8.150 nan 0.000 0.425 130 M N 2.707 122.232 119.600 -0.125 0.000 2.194 130 M HA 0.270 4.750 4.480 0.000 0.000 0.347 130 M C 0.358 176.629 176.300 -0.049 0.000 1.439 130 M CA -0.082 55.207 55.300 -0.017 0.000 1.131 130 M CB -0.221 32.407 32.600 0.048 0.000 1.733 130 M HN 0.628 nan 8.290 nan 0.000 0.467 131 R N 5.533 126.003 120.500 -0.050 0.000 2.679 131 R HA 0.183 4.523 4.340 0.000 0.000 0.269 131 R C -1.769 174.464 176.300 -0.112 0.000 1.076 131 R CA -1.369 54.688 56.100 -0.073 0.000 1.160 131 R CB -0.392 29.878 30.300 -0.050 0.000 1.054 131 R HN 0.474 nan 8.270 nan 0.000 0.507 132 P HA -0.120 nan 4.420 nan 0.000 0.219 132 P C 0.498 177.583 177.300 -0.359 0.000 1.146 132 P CA 1.230 64.224 63.100 -0.178 0.000 0.808 132 P CB 0.135 31.780 31.700 -0.093 0.000 0.779 133 N N -1.515 117.057 118.700 -0.213 0.000 2.362 133 N HA -0.109 4.631 4.740 0.000 0.000 0.204 133 N C -0.045 175.473 175.510 0.014 0.000 1.166 133 N CA -0.037 52.939 53.050 -0.123 0.000 0.831 133 N CB -1.349 37.169 38.487 0.053 0.000 1.008 133 N HN 0.227 nan 8.380 nan 0.000 0.472 134 H N -1.807 117.394 119.070 0.219 0.000 2.992 134 H HA -0.148 4.408 4.556 0.000 0.000 0.266 134 H C -0.309 175.266 175.328 0.412 0.000 1.200 134 H CA 1.296 57.535 56.048 0.318 0.000 1.135 134 H CB -2.603 27.376 29.762 0.361 0.000 1.282 134 H HN 0.664 nan 8.280 nan 0.000 0.351 135 T N -1.402 113.332 114.554 0.300 0.000 2.926 135 T HA 0.768 5.118 4.350 0.000 0.000 0.289 135 T C 0.660 175.435 174.700 0.126 0.000 1.054 135 T CA -0.677 61.554 62.100 0.219 0.000 1.015 135 T CB 3.076 72.004 68.868 0.099 0.000 1.167 135 T HN 0.382 nan 8.240 nan 0.000 0.526 136 I N -1.872 118.778 120.570 0.132 0.000 2.689 136 I HA 0.611 4.781 4.170 0.000 0.000 0.299 136 I C -0.703 175.472 176.117 0.096 0.000 1.059 136 I CA -1.350 59.979 61.300 0.048 0.000 1.055 136 I CB 2.230 40.210 38.000 -0.034 0.000 1.243 136 I HN 0.515 nan 8.210 nan 0.000 0.425 137 K N 4.700 125.104 120.400 0.005 0.000 2.180 137 K HA 0.406 4.726 4.320 0.000 0.000 0.250 137 K C 0.292 176.903 176.600 0.019 0.000 1.135 137 K CA -0.259 56.032 56.287 0.007 0.000 1.037 137 K CB 0.946 33.401 32.500 -0.075 0.000 1.624 137 K HN 0.896 nan 8.250 nan 0.000 0.382 138 G N 0.070 109.021 108.800 0.251 0.000 2.583 138 G HA2 0.233 4.193 3.960 0.000 0.000 0.280 138 G HA3 0.233 4.193 3.960 0.000 0.000 0.280 138 G C -0.882 173.840 174.900 -0.297 0.000 1.376 138 G CA -0.457 44.591 45.100 -0.087 0.000 1.043 138 G HN 0.296 nan 8.290 nan 0.000 0.538 139 S N -0.664 114.556 115.700 -0.800 0.000 2.746 139 S HA 0.674 5.144 4.470 0.000 0.000 0.273 139 S C -1.541 172.689 174.600 -0.616 0.000 1.172 139 S CA -0.690 57.185 58.200 -0.541 0.000 1.116 139 S CB -0.255 62.574 63.200 -0.618 0.000 1.057 139 S HN 0.337 nan 8.310 nan 0.000 0.483 140 F N 3.776 123.641 119.950 -0.140 0.000 2.591 140 F HA 0.599 5.126 4.527 0.000 0.000 0.309 140 F C -0.237 175.652 175.800 0.148 0.000 1.098 140 F CA -0.934 57.031 58.000 -0.058 0.000 0.937 140 F CB 1.740 40.493 39.000 -0.413 0.000 1.250 140 F HN 0.267 nan 8.300 nan 0.000 0.447 141 L N 1.421 122.959 121.223 0.524 0.000 2.286 141 L HA 0.500 4.840 4.340 0.000 0.000 0.265 141 L C -0.310 176.819 176.870 0.431 0.000 1.012 141 L CA -1.397 53.666 54.840 0.371 0.000 0.818 141 L CB 1.246 43.416 42.059 0.184 0.000 1.337 141 L HN 0.515 nan 8.230 nan 0.000 0.438 142 N N 0.984 119.854 118.700 0.282 0.000 2.353 142 N HA 0.096 4.837 4.740 0.000 0.000 0.248 142 N C 0.877 176.586 175.510 0.332 0.000 1.240 142 N CA 1.350 54.549 53.050 0.248 0.000 0.862 142 N CB 0.883 39.465 38.487 0.159 0.000 1.086 142 N HN 0.911 nan 8.380 nan 0.000 0.453 143 G N 0.069 109.026 108.800 0.261 0.000 2.194 143 G HA2 -0.332 3.629 3.960 0.000 0.000 0.236 143 G HA3 -0.332 3.629 3.960 0.000 0.000 0.236 143 G C 0.884 175.838 174.900 0.089 0.000 0.987 143 G CA 0.575 45.823 45.100 0.247 0.000 0.635 143 G HN 0.672 nan 8.290 nan 0.000 0.520 144 S N -0.832 114.890 115.700 0.037 0.000 2.562 144 S HA 0.244 4.714 4.470 0.000 0.000 0.221 144 S C 1.327 175.847 174.600 -0.134 0.000 0.975 144 S CA 0.630 58.670 58.200 -0.267 0.000 0.918 144 S CB -0.285 62.872 63.200 -0.072 0.000 0.772 144 S HN 0.863 nan 8.310 nan 0.000 0.531 145 C N 2.359 121.627 119.300 -0.053 0.000 2.597 145 C HA 0.510 4.970 4.460 0.000 0.000 0.412 145 C C 1.946 176.797 174.990 -0.231 0.000 1.348 145 C CA 0.796 59.718 59.018 -0.160 0.000 1.769 145 C CB -0.633 27.032 27.740 -0.125 0.000 2.641 145 C HN 0.937 nan 8.230 nan 0.000 0.612 146 G N 2.790 111.405 108.800 -0.308 0.000 2.213 146 G HA2 -0.211 3.749 3.960 0.000 0.000 0.236 146 G HA3 -0.211 3.749 3.960 0.000 0.000 0.236 146 G C 0.265 175.068 174.900 -0.161 0.000 0.991 146 G CA 0.207 45.141 45.100 -0.276 0.000 0.629 146 G HN 0.774 nan 8.290 nan 0.000 0.517 147 S N 0.179 115.822 115.700 -0.094 0.000 2.568 147 S HA 0.501 4.971 4.470 0.000 0.000 0.282 147 S C 0.654 175.319 174.600 0.109 0.000 1.338 147 S CA 0.272 58.489 58.200 0.029 0.000 1.045 147 S CB 1.719 64.998 63.200 0.130 0.000 0.873 147 S HN 1.614 nan 8.310 nan 0.000 0.516 148 V N 0.135 120.159 119.914 0.184 0.000 2.919 148 V HA 1.024 5.144 4.120 0.000 0.000 0.316 148 V C 0.282 176.649 176.094 0.455 0.000 1.077 148 V CA -0.845 61.615 62.300 0.266 0.000 0.977 148 V CB 1.519 33.456 31.823 0.189 0.000 1.039 148 V HN 0.840 nan 8.190 nan 0.000 0.441 149 G N 1.901 110.965 108.800 0.440 0.000 2.420 149 G HA2 0.854 4.814 3.960 0.000 0.000 0.331 149 G HA3 0.854 4.814 3.960 0.000 0.000 0.331 149 G C -1.250 173.807 174.900 0.261 0.000 1.168 149 G CA -0.621 44.675 45.100 0.327 0.000 0.936 149 G HN 1.556 nan 8.290 nan 0.000 0.479 150 F N -0.849 119.146 119.950 0.076 0.000 2.741 150 F HA 0.638 5.165 4.527 -0.000 0.000 0.313 150 F C -1.116 174.617 175.800 -0.112 0.000 1.153 150 F CA -1.547 56.394 58.000 -0.099 0.000 0.931 150 F CB 1.367 40.198 39.000 -0.282 0.000 1.335 150 F HN 0.365 nan 8.300 nan 0.000 0.460 151 N N 0.771 119.363 118.700 -0.181 0.000 2.321 151 N HA 0.685 5.425 4.740 0.000 0.000 0.290 151 N C -1.740 173.322 175.510 -0.747 0.000 1.212 151 N CA -0.544 52.142 53.050 -0.607 0.000 0.767 151 N CB 3.012 41.395 38.487 -0.173 0.000 1.494 151 N HN 0.608 nan 8.380 nan 0.000 0.479 152 I N 0.933 120.636 120.570 -1.446 0.000 2.498 152 I HA 0.289 4.459 4.170 0.000 0.000 0.290 152 I C -1.219 174.721 176.117 -0.295 0.000 1.032 152 I CA -0.661 60.184 61.300 -0.758 0.000 1.073 152 I CB 2.000 39.511 38.000 -0.814 0.000 1.251 152 I HN 0.308 nan 8.210 nan 0.000 0.426 153 D N 5.866 126.253 120.400 -0.021 0.000 2.505 153 D HA 0.523 5.163 4.640 0.000 0.000 0.250 153 D C -0.437 175.911 176.300 0.081 0.000 1.164 153 D CA -0.046 53.962 54.000 0.014 0.000 0.870 153 D CB 1.063 41.845 40.800 -0.030 0.000 1.160 153 D HN 0.502 nan 8.370 nan 0.000 0.549 154 Y N 1.175 121.663 120.300 0.314 0.000 2.852 154 Y HA -0.436 4.114 4.550 0.000 0.000 0.469 154 Y C 1.398 177.424 175.900 0.209 0.000 1.171 154 Y CA 1.411 59.624 58.100 0.187 0.000 2.627 154 Y CB -0.932 37.589 38.460 0.101 0.000 1.196 154 Y HN 0.519 nan 8.280 nan 0.000 0.624 155 D N -0.310 120.285 120.400 0.326 0.000 2.503 155 D HA 0.205 4.845 4.640 0.000 0.000 0.218 155 D C -0.412 175.954 176.300 0.109 0.000 1.183 155 D CA 0.486 54.594 54.000 0.181 0.000 0.827 155 D CB -0.045 40.832 40.800 0.128 0.000 1.034 155 D HN 0.339 nan 8.370 nan 0.000 0.510 156 C N 1.540 120.912 119.300 0.121 0.000 2.273 156 C HA 0.579 5.039 4.460 0.000 0.000 0.328 156 C C 0.016 174.981 174.990 -0.042 0.000 1.275 156 C CA -0.395 58.654 59.018 0.051 0.000 1.704 156 C CB 0.082 27.870 27.740 0.081 0.000 2.326 156 C HN 0.113 nan 8.230 nan 0.000 0.517 157 V N 7.077 126.925 119.914 -0.109 0.000 2.408 157 V HA 0.268 4.388 4.120 0.000 0.000 0.267 157 V C 0.510 176.428 176.094 -0.294 0.000 1.047 157 V CA 0.282 62.390 62.300 -0.321 0.000 0.937 157 V CB 1.327 32.786 31.823 -0.607 0.000 0.999 157 V HN 0.968 nan 8.190 nan 0.000 0.472 158 S N 6.024 121.585 115.700 -0.230 0.000 2.404 158 S HA 0.542 5.012 4.470 0.000 0.000 0.309 158 S C -0.391 174.167 174.600 -0.071 0.000 1.076 158 S CA -0.335 57.830 58.200 -0.059 0.000 1.095 158 S CB -0.023 63.181 63.200 0.007 0.000 0.972 158 S HN 0.444 nan 8.310 nan 0.000 0.484 159 F N 1.890 121.964 119.950 0.207 0.000 2.456 159 F HA 0.237 4.764 4.527 -0.000 0.000 0.358 159 F C 1.535 177.357 175.800 0.037 0.000 1.095 159 F CA -0.793 57.281 58.000 0.124 0.000 1.216 159 F CB 0.530 39.571 39.000 0.067 0.000 1.125 159 F HN 0.727 nan 8.300 nan 0.000 0.549 160 C N 1.433 120.811 119.300 0.130 0.000 3.882 160 C HA 0.423 4.883 4.460 0.000 0.000 0.340 160 C C -0.540 174.478 174.990 0.046 0.000 1.563 160 C CA -0.706 58.333 59.018 0.035 0.000 1.870 160 C CB -1.147 26.552 27.740 -0.069 0.000 2.795 160 C HN 0.717 nan 8.230 nan 0.000 0.692 161 Y N 1.219 121.415 120.300 -0.174 0.000 2.479 161 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 161 Y C -1.102 174.778 175.900 -0.033 0.000 1.055 161 Y CA -1.071 56.961 58.100 -0.112 0.000 1.023 161 Y CB 1.563 39.786 38.460 -0.395 0.000 1.287 161 Y HN 0.279 nan 8.280 nan 0.000 0.447 162 M N 5.819 125.070 119.600 -0.582 0.000 2.326 162 M HA 0.345 4.825 4.480 0.000 0.000 0.306 162 M C -1.805 174.040 176.300 -0.757 0.000 1.054 162 M CA -0.808 54.196 55.300 -0.492 0.000 0.922 162 M CB 1.016 33.399 32.600 -0.362 0.000 1.632 162 M HN 0.937 nan 8.290 nan 0.000 0.436 163 H N 3.176 121.893 119.070 -0.588 0.000 2.722 163 H HA 0.281 4.837 4.556 0.000 0.000 0.328 163 H C -0.249 174.888 175.328 -0.320 0.000 1.067 163 H CA 1.003 56.786 56.048 -0.442 0.000 1.447 163 H CB 0.571 30.052 29.762 -0.469 0.000 1.469 163 H HN 0.723 nan 8.280 nan 0.000 0.544 164 H N 3.353 121.967 119.070 -0.761 0.000 2.545 164 H HA 0.194 4.751 4.556 0.000 0.000 0.251 164 H C -0.033 175.113 175.328 -0.304 0.000 0.934 164 H CA 0.087 55.922 56.048 -0.355 0.000 1.116 164 H CB 0.816 30.553 29.762 -0.042 0.000 1.439 164 H HN 0.428 nan 8.280 nan 0.000 0.445 165 M N 0.601 120.105 119.600 -0.160 0.000 2.575 165 M HA 0.294 4.774 4.480 0.000 0.000 0.284 165 M C -0.893 175.524 176.300 0.195 0.000 1.253 165 M CA -0.558 54.751 55.300 0.016 0.000 0.861 165 M CB 3.092 35.747 32.600 0.091 0.000 1.733 165 M HN 0.030 nan 8.290 nan 0.000 0.462 166 E N 1.398 121.716 120.200 0.197 0.000 2.171 166 E HA 0.707 5.057 4.350 0.000 0.000 0.271 166 E C -1.514 175.106 176.600 0.034 0.000 0.916 166 E CA -0.477 56.054 56.400 0.218 0.000 0.774 166 E CB 1.789 31.659 29.700 0.282 0.000 1.128 166 E HN 0.574 nan 8.360 nan 0.000 0.403 167 L N 5.005 126.188 121.223 -0.065 0.000 2.431 167 L HA 0.343 4.683 4.340 0.000 0.000 0.260 167 L C -1.584 175.253 176.870 -0.055 0.000 1.098 167 L CA -2.032 52.756 54.840 -0.087 0.000 0.800 167 L CB 0.625 42.584 42.059 -0.167 0.000 1.210 167 L HN 0.550 nan 8.230 nan 0.000 0.465 168 P HA -0.182 nan 4.420 nan 0.000 0.217 168 P C 1.111 178.397 177.300 -0.023 0.000 1.151 168 P CA 1.425 64.517 63.100 -0.014 0.000 0.849 168 P CB -0.055 31.644 31.700 -0.001 0.000 0.787 169 T N -5.644 108.887 114.554 -0.038 0.000 3.148 169 T HA 0.331 4.681 4.350 0.000 0.000 0.253 169 T C 1.489 176.147 174.700 -0.070 0.000 1.134 169 T CA 0.416 62.490 62.100 -0.043 0.000 1.051 169 T CB -0.714 68.131 68.868 -0.037 0.000 0.959 169 T HN 0.269 nan 8.240 nan 0.000 0.525 170 G N 0.920 109.662 108.800 -0.097 0.000 2.157 170 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 170 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 170 G C 0.162 174.851 174.900 -0.351 0.000 0.979 170 G CA 0.071 45.089 45.100 -0.137 0.000 0.650 170 G HN 1.279 nan 8.290 nan 0.000 0.529 171 V N -2.592 117.117 119.914 -0.343 0.000 3.262 171 V HA 0.923 5.043 4.120 0.000 0.000 0.313 171 V C 0.284 176.037 176.094 -0.568 0.000 1.070 171 V CA -1.133 60.912 62.300 -0.425 0.000 1.049 171 V CB 1.277 33.004 31.823 -0.159 0.000 1.157 171 V HN 0.346 nan 8.190 nan 0.000 0.454 172 H N 0.092 119.260 119.070 0.164 0.000 2.679 172 H HA 0.891 5.447 4.556 -0.000 0.000 0.367 172 H C -0.110 175.393 175.328 0.291 0.000 1.162 172 H CA 0.120 56.355 56.048 0.312 0.000 1.181 172 H CB 1.900 31.975 29.762 0.521 0.000 1.693 172 H HN 1.159 nan 8.280 nan 0.000 0.538 173 A N 1.288 124.383 122.820 0.458 0.000 2.435 173 A HA 0.850 5.170 4.320 0.000 0.000 0.304 173 A C -0.261 177.675 177.584 0.587 0.000 1.064 173 A CA -0.003 52.296 52.037 0.437 0.000 0.727 173 A CB 1.584 20.600 19.000 0.027 0.000 1.284 173 A HN 0.884 nan 8.150 nan 0.000 0.415 174 G N -0.637 108.508 108.800 0.574 0.000 2.634 174 G HA2 0.748 4.708 3.960 0.000 0.000 0.309 174 G HA3 0.748 4.708 3.960 0.000 0.000 0.309 174 G C -0.472 174.177 174.900 -0.418 0.000 1.299 174 G CA 0.351 45.389 45.100 -0.104 0.000 0.798 174 G HN 1.552 nan 8.290 nan 0.000 0.490 175 T N -1.788 112.367 114.554 -0.665 0.000 2.910 175 T HA 0.670 5.020 4.350 0.000 0.000 0.287 175 T C -0.453 174.043 174.700 -0.341 0.000 1.050 175 T CA -0.118 61.603 62.100 -0.632 0.000 1.011 175 T CB 1.905 70.286 68.868 -0.810 0.000 1.195 175 T HN 0.761 nan 8.240 nan 0.000 0.540 176 D N 0.225 120.347 120.400 -0.463 0.000 2.447 176 D HA 0.165 4.805 4.640 0.000 0.000 0.265 176 D C 1.016 177.109 176.300 -0.345 0.000 1.250 176 D CA -1.055 52.776 54.000 -0.282 0.000 1.046 176 D CB 0.156 40.764 40.800 -0.320 0.000 1.095 176 D HN 0.288 nan 8.370 nan 0.000 0.555 177 L N -0.374 120.584 121.223 -0.440 0.000 2.645 177 L HA 0.076 4.416 4.340 0.000 0.000 0.235 177 L C 1.092 177.627 176.870 -0.559 0.000 1.150 177 L CA 0.882 55.247 54.840 -0.793 0.000 0.911 177 L CB -1.039 39.934 42.059 -1.811 0.000 1.077 177 L HN 0.506 nan 8.230 nan 0.000 0.438 178 E N -0.597 119.435 120.200 -0.280 0.000 2.481 178 E HA 0.157 4.507 4.350 0.000 0.000 0.198 178 E C 1.251 177.772 176.600 -0.131 0.000 1.027 178 E CA 0.451 56.785 56.400 -0.111 0.000 0.900 178 E CB 0.614 30.286 29.700 -0.047 0.000 0.993 178 E HN 0.460 nan 8.360 nan 0.000 0.482 179 G N 2.438 111.110 108.800 -0.212 0.000 2.159 179 G HA2 -0.294 3.666 3.960 0.000 0.000 0.256 179 G HA3 -0.294 3.666 3.960 0.000 0.000 0.256 179 G C 0.099 174.844 174.900 -0.260 0.000 0.977 179 G CA 0.107 45.078 45.100 -0.216 0.000 0.652 179 G HN 0.124 nan 8.290 nan 0.000 0.531 180 K N 0.059 120.297 120.400 -0.271 0.000 2.234 180 K HA 0.534 4.854 4.320 0.000 0.000 0.277 180 K C 0.112 176.508 176.600 -0.340 0.000 1.038 180 K CA -0.779 55.372 56.287 -0.227 0.000 0.888 180 K CB 0.790 33.179 32.500 -0.185 0.000 1.091 180 K HN 0.084 nan 8.250 nan 0.000 0.467 181 F N 1.911 121.714 119.950 -0.245 0.000 2.545 181 F HA -0.021 4.506 4.527 -0.000 0.000 0.348 181 F C 0.500 176.201 175.800 -0.165 0.000 1.163 181 F CA 0.450 58.347 58.000 -0.171 0.000 1.331 181 F CB 0.312 39.281 39.000 -0.051 0.000 1.138 181 F HN 0.382 nan 8.300 nan 0.000 0.602 182 Y N 1.448 121.939 120.300 0.319 0.000 2.308 182 Y HA 0.491 5.041 4.550 0.000 0.000 0.329 182 Y C 0.755 176.861 175.900 0.343 0.000 1.111 182 Y CA 0.029 58.302 58.100 0.289 0.000 1.179 182 Y CB 0.887 39.576 38.460 0.381 0.000 1.201 182 Y HN 0.841 nan 8.280 nan 0.000 0.483 183 G N 3.874 112.758 108.800 0.140 0.000 2.760 183 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 183 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 183 G C -2.272 172.408 174.900 -0.368 0.000 1.359 183 G CA -0.588 44.398 45.100 -0.189 0.000 0.861 183 G HN 0.542 nan 8.290 nan 0.000 0.541 184 P HA 0.291 nan 4.420 nan 0.000 0.257 184 P C 0.237 177.199 177.300 -0.564 0.000 1.325 184 P CA -0.145 62.632 63.100 -0.537 0.000 0.850 184 P CB -0.085 31.349 31.700 -0.443 0.000 1.324 185 F N 1.479 121.320 119.950 -0.181 0.000 2.490 185 F HA 0.210 4.737 4.527 0.001 0.000 0.336 185 F C 1.378 176.642 175.800 -0.895 0.000 1.178 185 F CA -0.619 57.120 58.000 -0.434 0.000 1.301 185 F CB 0.039 38.831 39.000 -0.346 0.000 1.175 185 F HN -0.208 nan 8.300 nan 0.000 0.593 186 V N -1.569 117.994 119.914 -0.585 0.000 2.962 186 V HA 0.519 4.639 4.120 0.000 0.000 0.313 186 V C -0.940 174.928 176.094 -0.377 0.000 1.099 186 V CA -1.216 60.758 62.300 -0.545 0.000 0.971 186 V CB 1.993 33.706 31.823 -0.183 0.000 1.028 186 V HN 0.685 nan 8.190 nan 0.000 0.430 187 D N 2.139 122.501 120.400 -0.065 0.000 2.713 187 D HA 0.361 5.001 4.640 0.000 0.000 0.229 187 D C 0.209 176.629 176.300 0.199 0.000 1.136 187 D CA -0.247 53.861 54.000 0.180 0.000 1.010 187 D CB -0.314 40.728 40.800 0.404 0.000 1.084 187 D HN 0.875 nan 8.370 nan 0.000 0.495 188 R N -1.232 119.312 120.500 0.074 0.000 2.733 188 R HA 0.477 4.817 4.340 0.000 0.000 0.272 188 R C -1.123 175.180 176.300 0.005 0.000 1.029 188 R CA -1.151 54.980 56.100 0.051 0.000 0.888 188 R CB 0.470 30.800 30.300 0.051 0.000 1.251 188 R HN -0.082 nan 8.270 nan 0.000 0.464 189 Q N 1.799 121.596 119.800 -0.005 0.000 2.323 189 Q HA 0.305 4.645 4.340 0.000 0.000 0.257 189 Q C -0.917 175.081 176.000 -0.003 0.000 1.022 189 Q CA 0.345 56.143 55.803 -0.008 0.000 0.919 189 Q CB 0.854 29.585 28.738 -0.011 0.000 1.220 189 Q HN 0.766 nan 8.270 nan 0.000 0.427 190 T N -0.700 113.855 114.554 0.002 0.000 2.669 190 T HA 0.759 5.109 4.350 0.000 0.000 0.283 190 T C 0.247 174.955 174.700 0.014 0.000 1.019 190 T CA -0.362 61.741 62.100 0.006 0.000 1.039 190 T CB 0.825 69.696 68.868 0.005 0.000 1.374 190 T HN 0.334 nan 8.240 nan 0.000 0.523 191 A N 0.228 123.058 122.820 0.017 0.000 2.278 191 A HA 0.246 4.566 4.320 0.000 0.000 0.212 191 A C 1.105 178.714 177.584 0.042 0.000 1.213 191 A CA -0.271 51.780 52.037 0.023 0.000 0.840 191 A CB -1.136 17.875 19.000 0.018 0.000 0.866 191 A HN 0.823 nan 8.150 nan 0.000 0.489 192 Q N -0.310 119.524 119.800 0.058 0.000 2.310 192 Q HA 0.364 4.704 4.340 0.000 0.000 0.315 192 Q C -0.126 175.955 176.000 0.135 0.000 1.081 192 Q CA 0.656 56.529 55.803 0.117 0.000 0.981 192 Q CB 0.233 29.075 28.738 0.174 0.000 1.184 192 Q HN 0.457 nan 8.270 nan 0.000 0.389 193 A N 1.760 124.694 122.820 0.189 0.000 2.566 193 A HA 0.755 5.076 4.320 0.000 0.000 0.292 193 A C -1.061 176.682 177.584 0.265 0.000 1.112 193 A CA -0.501 51.629 52.037 0.155 0.000 0.707 193 A CB 1.499 20.552 19.000 0.088 0.000 1.302 193 A HN 1.033 nan 8.150 nan 0.000 0.409 194 A N 0.330 123.257 122.820 0.177 0.000 2.477 194 A HA 0.557 4.877 4.320 0.000 0.000 0.246 194 A C 0.879 178.569 177.584 0.177 0.000 1.078 194 A CA 0.511 52.686 52.037 0.229 0.000 0.770 194 A CB -0.269 18.790 19.000 0.098 0.000 1.011 194 A HN 1.950 nan 8.150 nan 0.000 0.494 195 G N 0.580 109.495 108.800 0.193 0.000 2.563 195 G HA2 0.481 4.441 3.960 0.000 0.000 0.283 195 G HA3 0.481 4.441 3.960 0.000 0.000 0.283 195 G C 0.467 175.415 174.900 0.080 0.000 1.309 195 G CA 0.242 45.411 45.100 0.115 0.000 1.022 195 G HN 1.213 nan 8.290 nan 0.000 0.501 196 T N -1.638 112.948 114.554 0.054 0.000 2.903 196 T HA 0.331 4.681 4.350 0.000 0.000 0.314 196 T C -0.426 174.289 174.700 0.026 0.000 1.078 196 T CA -0.177 61.943 62.100 0.033 0.000 1.114 196 T CB 1.453 70.337 68.868 0.026 0.000 0.987 196 T HN 0.431 nan 8.240 nan 0.000 0.548 197 D N -0.077 120.328 120.400 0.009 0.000 2.374 197 D HA 0.641 5.281 4.640 0.000 0.000 0.239 197 D C -0.315 175.971 176.300 -0.022 0.000 0.991 197 D CA -0.384 53.609 54.000 -0.012 0.000 0.960 197 D CB 2.085 42.871 40.800 -0.023 0.000 1.284 197 D HN 0.884 nan 8.370 nan 0.000 0.512 198 T N -2.003 112.525 114.554 -0.043 0.000 2.916 198 T HA 0.589 4.939 4.350 0.000 0.000 0.292 198 T C -0.222 174.401 174.700 -0.128 0.000 1.064 198 T CA -0.815 61.252 62.100 -0.055 0.000 1.011 198 T CB 1.164 70.019 68.868 -0.022 0.000 1.152 198 T HN 0.193 nan 8.240 nan 0.000 0.510 199 T N 1.685 116.102 114.554 -0.229 0.000 2.897 199 T HA 0.378 4.728 4.350 0.000 0.000 0.294 199 T C 0.453 174.929 174.700 -0.374 0.000 1.004 199 T CA -0.389 61.464 62.100 -0.411 0.000 1.106 199 T CB -0.037 68.315 68.868 -0.860 0.000 0.949 199 T HN 0.504 nan 8.240 nan 0.000 0.520 200 I N 3.870 124.269 120.570 -0.286 0.000 2.278 200 I HA 0.051 4.221 4.170 0.000 0.000 0.300 200 I C 1.772 177.796 176.117 -0.155 0.000 1.174 200 I CA -0.215 60.976 61.300 -0.181 0.000 1.347 200 I CB -0.152 37.769 38.000 -0.131 0.000 1.473 200 I HN 0.742 nan 8.210 nan 0.000 0.595 201 T N 4.343 118.842 114.554 -0.092 0.000 2.653 201 T HA -0.253 4.097 4.350 0.000 0.000 0.268 201 T C 1.855 176.589 174.700 0.058 0.000 1.035 201 T CA 1.595 63.762 62.100 0.112 0.000 1.154 201 T CB -0.144 68.900 68.868 0.293 0.000 0.862 201 T HN 0.533 nan 8.240 nan 0.000 0.441 202 L N 1.834 123.006 121.223 -0.086 0.000 2.042 202 L HA -0.095 4.245 4.340 0.000 0.000 0.210 202 L C 1.866 178.755 176.870 0.031 0.000 1.076 202 L CA 1.801 56.589 54.840 -0.087 0.000 0.749 202 L CB -0.779 41.115 42.059 -0.274 0.000 0.893 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 N N -0.823 117.892 118.700 0.025 0.000 2.216 203 N HA -0.094 4.647 4.740 0.000 0.000 0.183 203 N C 1.878 177.479 175.510 0.152 0.000 1.017 203 N CA 1.498 54.605 53.050 0.096 0.000 0.861 203 N CB -0.473 38.041 38.487 0.046 0.000 0.986 203 N HN 0.273 nan 8.380 nan 0.000 0.428 204 V N 1.524 121.499 119.914 0.102 0.000 2.343 204 V HA -0.163 3.957 4.120 0.000 0.000 0.247 204 V C 2.314 178.540 176.094 0.220 0.000 1.051 204 V CA 1.197 63.595 62.300 0.162 0.000 1.036 204 V CB -0.538 31.393 31.823 0.181 0.000 0.654 204 V HN 0.231 nan 8.190 nan 0.000 0.451 205 L N 0.058 121.381 121.223 0.166 0.000 2.046 205 L HA -0.167 4.173 4.340 0.000 0.000 0.208 205 L C 2.735 179.752 176.870 0.246 0.000 1.077 205 L CA 1.571 56.493 54.840 0.137 0.000 0.747 205 L CB -0.806 41.327 42.059 0.123 0.000 0.896 205 L HN 0.362 nan 8.230 nan 0.000 0.432 206 A N -0.697 122.282 122.820 0.264 0.000 1.902 206 A HA -0.282 4.038 4.320 0.000 0.000 0.217 206 A C 2.013 179.732 177.584 0.224 0.000 1.181 206 A CA 1.658 53.861 52.037 0.276 0.000 0.623 206 A CB -1.055 18.081 19.000 0.226 0.000 0.818 206 A HN 0.640 nan 8.150 nan 0.000 0.443 207 W N 0.537 121.834 121.300 -0.004 0.000 2.388 207 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 207 W C 1.684 178.068 176.519 -0.225 0.000 1.212 207 W CA 1.628 58.882 57.345 -0.153 0.000 1.271 207 W CB -0.212 29.218 29.460 -0.050 0.000 1.126 207 W HN 0.251 nan 8.180 nan 0.000 0.535 208 L N -0.759 120.392 121.223 -0.121 0.000 2.093 208 L HA -0.241 4.099 4.340 0.000 0.000 0.208 208 L C 2.225 178.915 176.870 -0.301 0.000 1.085 208 L CA 1.162 55.754 54.840 -0.413 0.000 0.755 208 L CB -1.051 40.756 42.059 -0.420 0.000 0.904 208 L HN -0.021 nan 8.230 nan 0.000 0.435 209 Y N -0.049 120.158 120.300 -0.154 0.000 2.181 209 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 209 Y C 2.647 178.380 175.900 -0.279 0.000 1.146 209 Y CA 1.169 59.179 58.100 -0.151 0.000 1.164 209 Y CB -0.646 37.756 38.460 -0.098 0.000 0.982 209 Y HN 0.122 nan 8.280 nan 0.000 0.515 210 A N 0.063 122.701 122.820 -0.302 0.000 1.908 210 A HA -0.187 4.133 4.320 0.000 0.000 0.218 210 A C 2.466 179.668 177.584 -0.636 0.000 1.181 210 A CA 1.945 53.582 52.037 -0.667 0.000 0.627 210 A CB -1.292 16.888 19.000 -1.366 0.000 0.818 210 A HN 0.414 nan 8.150 nan 0.000 0.445 211 A N -0.534 121.896 122.820 -0.649 0.000 1.865 211 A HA -0.058 4.262 4.320 0.000 0.000 0.217 211 A C 2.250 179.678 177.584 -0.260 0.000 1.191 211 A CA 1.967 53.713 52.037 -0.485 0.000 0.623 211 A CB -1.129 17.576 19.000 -0.492 0.000 0.826 211 A HN 0.445 nan 8.150 nan 0.000 0.444 212 V N 0.220 120.021 119.914 -0.189 0.000 2.287 212 V HA -0.297 3.823 4.120 0.000 0.000 0.248 212 V C 2.426 178.428 176.094 -0.154 0.000 1.053 212 V CA 2.133 64.320 62.300 -0.189 0.000 1.027 212 V CB -0.719 31.002 31.823 -0.171 0.000 0.646 212 V HN 0.578 nan 8.190 nan 0.000 0.447 213 I N 0.427 120.911 120.570 -0.143 0.000 2.335 213 I HA -0.251 3.919 4.170 0.000 0.000 0.251 213 I C 1.561 177.608 176.117 -0.117 0.000 1.129 213 I CA 1.721 62.952 61.300 -0.115 0.000 1.402 213 I CB -0.407 37.521 38.000 -0.120 0.000 1.069 213 I HN 0.381 nan 8.210 nan 0.000 0.424 214 N N 0.330 118.936 118.700 -0.157 0.000 2.313 214 N HA 0.149 4.889 4.740 0.000 0.000 0.207 214 N C 0.984 176.439 175.510 -0.092 0.000 1.141 214 N CA 0.703 53.684 53.050 -0.115 0.000 0.830 214 N CB 0.803 39.210 38.487 -0.133 0.000 1.008 214 N HN 0.374 nan 8.380 nan 0.000 0.481 215 G N -0.036 108.702 108.800 -0.103 0.000 2.179 215 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 215 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 215 G C -0.339 174.507 174.900 -0.091 0.000 0.977 215 G CA -0.157 44.890 45.100 -0.088 0.000 0.641 215 G HN 0.347 nan 8.290 nan 0.000 0.533 216 D N 0.657 120.992 120.400 -0.110 0.000 2.411 216 D HA 0.469 5.109 4.640 0.000 0.000 0.225 216 D C 1.515 177.640 176.300 -0.292 0.000 1.156 216 D CA -0.296 53.663 54.000 -0.069 0.000 0.874 216 D CB 0.210 41.002 40.800 -0.015 0.000 1.034 216 D HN 0.677 nan 8.370 nan 0.000 0.502 217 R N 3.331 123.581 120.500 -0.415 0.000 2.569 217 R HA 0.113 4.453 4.340 0.000 0.000 0.422 217 R C 1.471 177.273 176.300 -0.830 0.000 0.980 217 R CA -0.557 55.030 56.100 -0.856 0.000 1.164 217 R CB -0.570 29.437 30.300 -0.489 0.000 1.520 217 R HN 0.331 nan 8.270 nan 0.000 0.567 218 W N 1.378 122.402 121.300 -0.460 0.000 2.421 218 W HA -0.130 4.530 4.660 0.000 0.000 0.270 218 W C 0.451 176.848 176.519 -0.203 0.000 1.233 218 W CA 0.393 57.590 57.345 -0.246 0.000 1.226 218 W CB -0.676 28.739 29.460 -0.076 0.000 1.121 218 W HN 0.133 nan 8.180 nan 0.000 0.579 219 F N 0.583 120.117 119.950 -0.695 0.000 2.710 219 F HA 0.355 4.882 4.527 0.000 0.000 0.298 219 F C 1.083 176.718 175.800 -0.274 0.000 1.137 219 F CA -0.713 56.920 58.000 -0.611 0.000 1.444 219 F CB -1.401 36.956 39.000 -1.070 0.000 1.111 219 F HN -0.343 nan 8.300 nan 0.000 0.580 220 L N 2.457 123.375 121.223 -0.509 0.000 2.467 220 L HA 0.169 4.509 4.340 0.000 0.000 0.270 220 L C -0.174 176.639 176.870 -0.096 0.000 1.205 220 L CA -0.294 54.391 54.840 -0.258 0.000 0.828 220 L CB 0.392 42.237 42.059 -0.357 0.000 1.101 220 L HN 0.386 nan 8.230 nan 0.000 0.479 221 N N 0.108 118.786 118.700 -0.037 0.000 2.902 221 N HA 0.302 5.042 4.740 0.000 0.000 0.268 221 N C -0.263 175.196 175.510 -0.085 0.000 1.450 221 N CA -1.132 51.922 53.050 0.006 0.000 0.819 221 N CB 0.768 39.355 38.487 0.168 0.000 1.540 221 N HN 0.481 nan 8.380 nan 0.000 0.545 222 R N -0.655 119.695 120.500 -0.251 0.000 2.356 222 R HA 0.329 4.669 4.340 0.000 0.000 0.234 222 R C -0.803 175.113 176.300 -0.641 0.000 0.929 222 R CA -0.125 55.693 56.100 -0.470 0.000 1.084 222 R CB -0.512 29.422 30.300 -0.610 0.000 1.105 222 R HN 0.355 nan 8.270 nan 0.000 0.515 223 F N -0.690 119.258 119.950 -0.005 0.000 2.585 223 F HA 0.545 5.072 4.527 0.000 0.000 0.350 223 F C 0.752 176.554 175.800 0.003 0.000 1.074 223 F CA -0.825 57.176 58.000 0.003 0.000 1.032 223 F CB 1.812 40.818 39.000 0.011 0.000 1.330 223 F HN -0.201 nan 8.300 nan 0.000 0.495 224 T N -1.387 113.306 114.554 0.232 0.000 2.696 224 T HA 0.620 4.970 4.350 0.000 0.000 0.291 224 T C -1.271 173.504 174.700 0.126 0.000 1.095 224 T CA -0.320 61.856 62.100 0.127 0.000 1.026 224 T CB 1.792 70.707 68.868 0.079 0.000 1.390 224 T HN 0.779 nan 8.240 nan 0.000 0.513 225 T N 0.296 114.907 114.554 0.095 0.000 2.802 225 T HA 0.626 4.976 4.350 0.000 0.000 0.311 225 T C -0.750 174.005 174.700 0.092 0.000 1.405 225 T CA -0.120 62.042 62.100 0.102 0.000 1.016 225 T CB 1.215 70.166 68.868 0.139 0.000 1.352 225 T HN 1.005 nan 8.240 nan 0.000 0.498 226 T N 1.362 115.975 114.554 0.098 0.000 2.902 226 T HA 0.477 4.828 4.350 0.000 0.000 0.280 226 T C 1.661 176.438 174.700 0.129 0.000 0.992 226 T CA -0.898 61.256 62.100 0.090 0.000 1.015 226 T CB 0.739 69.652 68.868 0.076 0.000 1.044 226 T HN 0.539 nan 8.240 nan 0.000 0.520 227 L N 0.858 122.152 121.223 0.118 0.000 2.012 227 L HA -0.125 4.215 4.340 0.000 0.000 0.210 227 L C 2.732 179.720 176.870 0.197 0.000 1.073 227 L CA 1.988 56.926 54.840 0.163 0.000 0.748 227 L CB -0.644 41.487 42.059 0.120 0.000 0.891 227 L HN 0.838 nan 8.230 nan 0.000 0.431 228 N N 0.003 118.781 118.700 0.129 0.000 2.069 228 N HA -0.233 4.507 4.740 0.000 0.000 0.191 228 N C 1.419 176.986 175.510 0.094 0.000 1.031 228 N CA 1.837 54.947 53.050 0.101 0.000 0.852 228 N CB -0.011 38.517 38.487 0.069 0.000 1.018 228 N HN 0.234 nan 8.380 nan 0.000 0.423 229 D N -0.862 119.598 120.400 0.100 0.000 2.178 229 D HA -0.124 4.516 4.640 0.000 0.000 0.202 229 D C 1.508 177.860 176.300 0.087 0.000 0.974 229 D CA 0.503 54.549 54.000 0.077 0.000 0.841 229 D CB -0.374 40.471 40.800 0.075 0.000 0.953 229 D HN 0.334 nan 8.370 nan 0.000 0.478 230 F N 1.863 121.832 119.950 0.032 0.000 2.113 230 F HA -0.138 4.389 4.527 0.000 0.000 0.297 230 F C 1.839 177.662 175.800 0.039 0.000 1.103 230 F CA 1.136 59.153 58.000 0.028 0.000 1.248 230 F CB -0.230 38.792 39.000 0.036 0.000 0.999 230 F HN -0.159 nan 8.300 nan 0.000 0.475 231 N N 0.932 119.621 118.700 -0.017 0.000 2.223 231 N HA -0.154 4.586 4.740 0.000 0.000 0.185 231 N C 2.124 177.561 175.510 -0.122 0.000 1.016 231 N CA 1.337 54.333 53.050 -0.091 0.000 0.863 231 N CB -0.575 37.964 38.487 0.088 0.000 0.983 231 N HN 0.375 nan 8.380 nan 0.000 0.429 232 L N 0.257 121.438 121.223 -0.069 0.000 2.042 232 L HA -0.144 4.196 4.340 0.000 0.000 0.210 232 L C 2.082 178.899 176.870 -0.089 0.000 1.076 232 L CA 0.934 55.742 54.840 -0.053 0.000 0.749 232 L CB -0.274 41.772 42.059 -0.022 0.000 0.893 232 L HN 0.006 nan 8.230 nan 0.000 0.432 233 V N -0.490 119.332 119.914 -0.152 0.000 2.346 233 V HA -0.160 3.960 4.120 0.000 0.000 0.244 233 V C 2.672 178.681 176.094 -0.142 0.000 1.037 233 V CA 1.511 63.737 62.300 -0.123 0.000 1.029 233 V CB -0.671 31.065 31.823 -0.145 0.000 0.663 233 V HN 0.437 nan 8.190 nan 0.000 0.454 234 A N -0.151 122.383 122.820 -0.477 0.000 1.908 234 A HA -0.274 4.046 4.320 0.000 0.000 0.218 234 A C 2.222 179.771 177.584 -0.057 0.000 1.181 234 A CA 2.383 54.157 52.037 -0.439 0.000 0.627 234 A CB -0.578 17.968 19.000 -0.757 0.000 0.818 234 A HN 0.506 nan 8.150 nan 0.000 0.445 235 M N -0.718 118.849 119.600 -0.055 0.000 2.279 235 M HA -0.156 4.324 4.480 0.000 0.000 0.264 235 M C 1.815 178.117 176.300 0.004 0.000 1.062 235 M CA 1.508 56.819 55.300 0.019 0.000 1.099 235 M CB -0.284 32.319 32.600 0.005 0.000 1.394 235 M HN 0.334 nan 8.290 nan 0.000 0.426 236 K N -0.662 119.714 120.400 -0.041 0.000 2.288 236 K HA -0.104 4.216 4.320 0.000 0.000 0.201 236 K C 0.607 177.035 176.600 -0.287 0.000 1.048 236 K CA 0.970 57.159 56.287 -0.163 0.000 0.956 236 K CB 0.042 32.404 32.500 -0.230 0.000 0.746 236 K HN 0.350 nan 8.250 nan 0.000 0.461 237 Y N 0.562 120.838 120.300 -0.040 0.000 2.571 237 Y HA 0.111 4.661 4.550 -0.000 0.000 0.275 237 Y C 0.128 176.128 175.900 0.167 0.000 1.179 237 Y CA -0.636 57.475 58.100 0.019 0.000 1.242 237 Y CB -0.125 38.279 38.460 -0.093 0.000 1.126 237 Y HN 0.088 nan 8.280 nan 0.000 0.524 238 N N -0.205 118.612 118.700 0.195 0.000 2.754 238 N HA -0.273 4.467 4.740 0.000 0.000 0.248 238 N C -1.389 174.259 175.510 0.231 0.000 1.093 238 N CA 0.373 53.523 53.050 0.165 0.000 0.699 238 N CB -1.618 36.929 38.487 0.100 0.000 1.016 238 N HN 0.269 nan 8.380 nan 0.000 0.552 239 Y N 0.372 120.700 120.300 0.047 0.000 2.352 239 Y HA 0.420 4.970 4.550 0.000 0.000 0.326 239 Y C 0.945 176.873 175.900 0.048 0.000 1.166 239 Y CA -0.984 57.145 58.100 0.047 0.000 1.182 239 Y CB 1.064 39.555 38.460 0.052 0.000 1.216 239 Y HN 0.148 nan 8.280 nan 0.000 0.474 240 E N 4.257 124.530 120.200 0.122 0.000 2.413 240 E HA 0.168 4.518 4.350 0.000 0.000 0.263 240 E C -2.636 174.082 176.600 0.196 0.000 1.015 240 E CA -1.589 54.882 56.400 0.118 0.000 0.916 240 E CB 0.415 30.154 29.700 0.064 0.000 0.947 240 E HN 0.202 nan 8.360 nan 0.000 0.440 241 P HA 0.009 nan 4.420 nan 0.000 0.268 241 P C -1.081 176.405 177.300 0.310 0.000 1.205 241 P CA -0.175 63.053 63.100 0.212 0.000 0.771 241 P CB 0.453 32.246 31.700 0.155 0.000 0.858 242 L N 4.061 125.510 121.223 0.377 0.000 2.312 242 L HA 0.462 4.802 4.340 0.000 0.000 0.281 242 L C 0.345 177.406 176.870 0.318 0.000 1.070 242 L CA 0.351 55.452 54.840 0.435 0.000 0.805 242 L CB 0.654 42.947 42.059 0.390 0.000 1.174 242 L HN 0.442 nan 8.230 nan 0.000 0.434 243 T N 0.524 115.242 114.554 0.273 0.000 2.948 243 T HA 0.316 4.666 4.350 0.000 0.000 0.285 243 T C 0.675 175.389 174.700 0.024 0.000 1.019 243 T CA -0.690 61.424 62.100 0.023 0.000 1.013 243 T CB 1.223 69.960 68.868 -0.220 0.000 1.117 243 T HN 0.577 nan 8.240 nan 0.000 0.533 244 Q N 0.322 120.125 119.800 0.006 0.000 2.170 244 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 244 Q C 1.615 177.614 176.000 -0.001 0.000 0.976 244 Q CA 1.802 57.615 55.803 0.017 0.000 0.858 244 Q CB -0.486 28.259 28.738 0.013 0.000 0.907 244 Q HN 0.876 nan 8.270 nan 0.000 0.433 245 D N -0.305 120.057 120.400 -0.064 0.000 2.117 245 D HA -0.167 4.473 4.640 0.000 0.000 0.197 245 D C 1.680 177.985 176.300 0.008 0.000 0.987 245 D CA 1.020 54.983 54.000 -0.062 0.000 0.829 245 D CB 0.157 40.882 40.800 -0.125 0.000 0.961 245 D HN 0.258 nan 8.370 nan 0.000 0.460 246 H N -0.480 118.621 119.070 0.051 0.000 2.353 246 H HA -0.048 4.508 4.556 0.000 0.000 0.300 246 H C 2.381 177.732 175.328 0.039 0.000 1.090 246 H CA 0.969 57.050 56.048 0.054 0.000 1.327 246 H CB -0.656 29.149 29.762 0.072 0.000 1.383 246 H HN 0.108 nan 8.280 nan 0.000 0.508 247 V N 1.444 121.448 119.914 0.151 0.000 2.332 247 V HA -0.232 3.888 4.120 0.000 0.000 0.248 247 V C 1.981 178.107 176.094 0.053 0.000 1.055 247 V CA 2.069 64.418 62.300 0.082 0.000 1.038 247 V CB -0.330 31.526 31.823 0.055 0.000 0.651 247 V HN 0.345 nan 8.190 nan 0.000 0.450 248 D N -0.081 120.347 120.400 0.046 0.000 2.144 248 D HA -0.101 4.539 4.640 0.000 0.000 0.199 248 D C 2.029 178.344 176.300 0.025 0.000 0.984 248 D CA 1.204 55.220 54.000 0.026 0.000 0.834 248 D CB -0.232 40.580 40.800 0.020 0.000 0.955 248 D HN 0.405 nan 8.370 nan 0.000 0.465 249 I N 0.368 120.970 120.570 0.054 0.000 2.361 249 I HA -0.210 3.960 4.170 0.000 0.000 0.251 249 I C 1.853 177.984 176.117 0.023 0.000 1.133 249 I CA 0.692 62.025 61.300 0.055 0.000 1.413 249 I CB -0.062 38.003 38.000 0.109 0.000 1.073 249 I HN -0.035 nan 8.210 nan 0.000 0.424 250 L N 0.323 121.551 121.223 0.008 0.000 2.599 250 L HA 0.085 4.425 4.340 0.000 0.000 0.230 250 L C 2.419 179.198 176.870 -0.153 0.000 1.141 250 L CA 0.203 54.995 54.840 -0.079 0.000 0.877 250 L CB -0.628 41.408 42.059 -0.039 0.000 1.009 250 L HN 0.226 nan 8.230 nan 0.000 0.447 251 G N 1.478 110.232 108.800 -0.076 0.000 2.476 251 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 251 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 251 G C -0.648 174.188 174.900 -0.106 0.000 1.164 251 G CA 0.737 45.791 45.100 -0.076 0.000 0.768 251 G HN 0.307 nan 8.290 nan 0.000 0.560 252 P HA -0.036 nan 4.420 nan 0.000 0.215 252 P C 2.039 179.251 177.300 -0.146 0.000 1.153 252 P CA 0.737 63.789 63.100 -0.080 0.000 0.853 252 P CB -0.105 31.576 31.700 -0.032 0.000 0.788 253 L N -1.372 119.692 121.223 -0.265 0.000 2.109 253 L HA -0.106 4.234 4.340 0.000 0.000 0.207 253 L C 2.563 179.095 176.870 -0.563 0.000 1.086 253 L CA 1.447 56.023 54.840 -0.441 0.000 0.760 253 L CB -0.987 40.662 42.059 -0.683 0.000 0.910 253 L HN 0.039 nan 8.230 nan 0.000 0.437 254 S N -0.163 115.197 115.700 -0.567 0.000 2.383 254 S HA -0.145 4.325 4.470 0.000 0.000 0.227 254 S C 2.102 176.654 174.600 -0.080 0.000 1.026 254 S CA 1.188 59.237 58.200 -0.251 0.000 0.981 254 S CB -0.014 63.115 63.200 -0.119 0.000 0.818 254 S HN 0.420 nan 8.310 nan 0.000 0.472 255 A N 0.813 123.576 122.820 -0.094 0.000 1.897 255 A HA -0.071 4.249 4.320 0.000 0.000 0.215 255 A C 2.153 179.716 177.584 -0.036 0.000 1.181 255 A CA 1.580 53.589 52.037 -0.047 0.000 0.620 255 A CB -0.900 18.075 19.000 -0.042 0.000 0.821 255 A HN 0.715 nan 8.150 nan 0.000 0.443 256 Q N -0.164 119.604 119.800 -0.053 0.000 2.124 256 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 256 Q C 1.910 177.903 176.000 -0.012 0.000 0.977 256 Q CA 2.253 58.036 55.803 -0.033 0.000 0.850 256 Q CB -0.199 28.514 28.738 -0.042 0.000 0.901 256 Q HN 0.740 nan 8.270 nan 0.000 0.429 257 T N -4.756 109.805 114.554 0.011 0.000 3.044 257 T HA 0.272 4.622 4.350 0.000 0.000 0.250 257 T C 1.276 175.997 174.700 0.034 0.000 1.081 257 T CA 0.513 62.640 62.100 0.046 0.000 1.040 257 T CB 0.457 69.416 68.868 0.153 0.000 0.962 257 T HN 0.497 nan 8.240 nan 0.000 0.506 258 G N 1.599 110.417 108.800 0.029 0.000 2.153 258 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 258 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 258 G C -0.021 174.899 174.900 0.034 0.000 0.994 258 G CA 0.264 45.374 45.100 0.018 0.000 0.698 258 G HN 0.670 nan 8.290 nan 0.000 0.521 259 I N 1.426 122.053 120.570 0.095 0.000 2.328 259 I HA 0.570 4.740 4.170 0.000 0.000 0.287 259 I C 0.966 177.174 176.117 0.153 0.000 1.012 259 I CA -0.543 60.816 61.300 0.099 0.000 1.195 259 I CB 1.491 39.539 38.000 0.080 0.000 1.350 259 I HN 0.281 nan 8.210 nan 0.000 0.464 260 A N 5.553 128.419 122.820 0.078 0.000 2.531 260 A HA 0.167 4.487 4.320 0.000 0.000 0.236 260 A C 1.375 179.025 177.584 0.111 0.000 1.062 260 A CA -0.235 51.847 52.037 0.076 0.000 0.760 260 A CB 0.439 19.460 19.000 0.036 0.000 0.995 260 A HN 0.647 nan 8.150 nan 0.000 0.501 261 V N 2.830 122.816 119.914 0.121 0.000 2.324 261 V HA -0.282 3.839 4.120 0.000 0.000 0.250 261 V C 2.366 178.466 176.094 0.011 0.000 1.060 261 V CA 2.385 64.759 62.300 0.123 0.000 1.042 261 V CB -0.955 30.916 31.823 0.081 0.000 0.650 261 V HN 0.809 nan 8.190 nan 0.000 0.450 262 L N -0.239 120.983 121.223 -0.001 0.000 2.201 262 L HA -0.146 4.195 4.340 0.000 0.000 0.212 262 L C 2.213 179.073 176.870 -0.018 0.000 1.105 262 L CA 1.133 55.955 54.840 -0.029 0.000 0.775 262 L CB -0.671 41.393 42.059 0.008 0.000 0.913 262 L HN 0.358 nan 8.230 nan 0.000 0.440 263 D N -0.355 120.045 120.400 -0.000 0.000 2.149 263 D HA -0.184 4.456 4.640 0.000 0.000 0.201 263 D C 2.050 178.330 176.300 -0.033 0.000 0.972 263 D CA 1.045 55.045 54.000 -0.000 0.000 0.835 263 D CB -0.024 40.772 40.800 -0.006 0.000 0.966 263 D HN 0.147 nan 8.370 nan 0.000 0.476 264 M N 0.185 119.741 119.600 -0.073 0.000 2.175 264 M HA -0.078 4.402 4.480 0.000 0.000 0.264 264 M C 1.843 178.058 176.300 -0.141 0.000 1.063 264 M CA 1.104 56.311 55.300 -0.154 0.000 1.119 264 M CB -0.392 32.024 32.600 -0.307 0.000 1.377 264 M HN 0.012 nan 8.290 nan 0.000 0.415 265 C N -0.210 118.980 119.300 -0.185 0.000 2.425 265 C HA -0.030 4.430 4.460 0.000 0.000 0.277 265 C C 2.855 177.828 174.990 -0.028 0.000 1.280 265 C CA 0.897 59.722 59.018 -0.322 0.000 1.744 265 C CB -1.761 25.607 27.740 -0.621 0.000 1.989 265 C HN 0.698 nan 8.230 nan 0.000 0.491 266 A N 0.472 123.304 122.820 0.021 0.000 1.933 266 A HA 0.076 4.396 4.320 0.000 0.000 0.218 266 A C 2.347 179.977 177.584 0.078 0.000 1.175 266 A CA 1.975 54.067 52.037 0.092 0.000 0.628 266 A CB -0.756 18.314 19.000 0.116 0.000 0.814 266 A HN 0.565 nan 8.150 nan 0.000 0.444 267 A N -0.504 122.342 122.820 0.043 0.000 1.898 267 A HA -0.000 4.320 4.320 0.000 0.000 0.216 267 A C 2.100 179.689 177.584 0.007 0.000 1.181 267 A CA 1.671 53.738 52.037 0.050 0.000 0.620 267 A CB -0.574 18.474 19.000 0.081 0.000 0.819 267 A HN 0.667 nan 8.150 nan 0.000 0.442 268 L N -0.066 121.149 121.223 -0.013 0.000 2.046 268 L HA -0.113 4.227 4.340 0.000 0.000 0.208 268 L C 2.149 179.009 176.870 -0.017 0.000 1.077 268 L CA 2.089 56.917 54.840 -0.021 0.000 0.747 268 L CB -0.614 41.475 42.059 0.051 0.000 0.896 268 L HN 0.328 nan 8.230 nan 0.000 0.432 269 K N -0.481 119.967 120.400 0.081 0.000 2.044 269 K HA -0.260 4.060 4.320 0.000 0.000 0.210 269 K C 2.124 178.673 176.600 -0.086 0.000 1.049 269 K CA 1.984 58.265 56.287 -0.010 0.000 0.927 269 K CB -0.222 32.319 32.500 0.069 0.000 0.713 269 K HN 0.474 nan 8.250 nan 0.000 0.443 270 E N 0.793 120.979 120.200 -0.022 0.000 2.110 270 E HA -0.167 4.183 4.350 0.000 0.000 0.193 270 E C 2.057 178.641 176.600 -0.026 0.000 0.988 270 E CA 0.777 57.172 56.400 -0.007 0.000 0.804 270 E CB 0.050 29.780 29.700 0.049 0.000 0.745 270 E HN 0.231 nan 8.360 nan 0.000 0.458 271 L N 0.398 121.590 121.223 -0.051 0.000 2.093 271 L HA -0.185 4.155 4.340 0.000 0.000 0.208 271 L C 2.441 179.223 176.870 -0.147 0.000 1.085 271 L CA 0.718 55.526 54.840 -0.053 0.000 0.755 271 L CB -0.232 41.773 42.059 -0.090 0.000 0.904 271 L HN 0.209 nan 8.230 nan 0.000 0.435 272 L N -1.006 120.024 121.223 -0.322 0.000 2.056 272 L HA -0.195 4.145 4.340 0.000 0.000 0.207 272 L C 2.578 179.087 176.870 -0.602 0.000 1.078 272 L CA 1.220 55.661 54.840 -0.666 0.000 0.749 272 L CB -0.399 40.953 42.059 -1.179 0.000 0.901 272 L HN 0.319 nan 8.230 nan 0.000 0.433 273 Q N -0.399 119.201 119.800 -0.333 0.000 2.187 273 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 273 Q C 1.272 177.273 176.000 0.003 0.000 0.957 273 Q CA 0.937 56.697 55.803 -0.073 0.000 0.857 273 Q CB 0.179 28.904 28.738 -0.021 0.000 0.929 273 Q HN 0.515 nan 8.270 nan 0.000 0.453 274 N N -0.927 117.768 118.700 -0.008 0.000 2.227 274 N HA 0.145 4.885 4.740 0.000 0.000 0.196 274 N C 0.527 176.068 175.510 0.051 0.000 1.142 274 N CA 0.911 53.982 53.050 0.035 0.000 0.887 274 N CB 1.569 40.086 38.487 0.051 0.000 1.022 274 N HN 0.205 nan 8.380 nan 0.000 0.500 275 G N 1.498 110.322 108.800 0.041 0.000 2.693 275 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 275 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 275 G C 0.426 175.412 174.900 0.144 0.000 1.354 275 G CA 0.056 45.199 45.100 0.072 0.000 0.873 275 G HN 0.123 nan 8.290 nan 0.000 0.562 276 M N 0.494 120.190 119.600 0.160 0.000 2.465 276 M HA 0.152 4.632 4.480 0.000 0.000 0.249 276 M C 1.101 177.432 176.300 0.052 0.000 1.130 276 M CA 0.364 55.807 55.300 0.238 0.000 1.067 276 M CB -0.136 32.621 32.600 0.262 0.000 1.394 276 M HN 0.623 nan 8.290 nan 0.000 0.483 277 N N 1.685 120.403 118.700 0.029 0.000 2.725 277 N HA -0.183 4.557 4.740 0.000 0.000 0.251 277 N C 0.792 176.253 175.510 -0.083 0.000 1.031 277 N CA 0.982 54.015 53.050 -0.028 0.000 0.720 277 N CB -1.269 37.193 38.487 -0.043 0.000 0.930 277 N HN 0.756 nan 8.380 nan 0.000 0.543 278 G N -1.061 107.709 108.800 -0.050 0.000 2.363 278 G HA2 -0.388 3.572 3.960 0.000 0.000 0.238 278 G HA3 -0.388 3.572 3.960 0.000 0.000 0.238 278 G C 0.443 175.286 174.900 -0.095 0.000 1.062 278 G CA 0.709 45.770 45.100 -0.064 0.000 0.629 278 G HN 0.563 nan 8.290 nan 0.000 0.514 279 R N 1.254 121.626 120.500 -0.213 0.000 2.822 279 R HA 0.518 4.858 4.340 0.000 0.000 0.277 279 R C 0.901 177.207 176.300 0.010 0.000 1.102 279 R CA 0.951 56.879 56.100 -0.287 0.000 1.207 279 R CB 0.200 29.927 30.300 -0.955 0.000 1.139 279 R HN 0.519 nan 8.270 nan 0.000 0.557 280 T N -2.073 112.557 114.554 0.126 0.000 2.916 280 T HA 0.652 5.002 4.350 0.000 0.000 0.292 280 T C -0.153 174.829 174.700 0.470 0.000 1.064 280 T CA -0.862 61.404 62.100 0.276 0.000 1.011 280 T CB 1.212 70.185 68.868 0.174 0.000 1.152 280 T HN 0.335 nan 8.240 nan 0.000 0.510 281 I N 1.956 122.741 120.570 0.358 0.000 2.468 281 I HA 0.325 4.495 4.170 0.000 0.000 0.285 281 I C -0.003 176.154 176.117 0.067 0.000 1.039 281 I CA -1.053 60.345 61.300 0.164 0.000 1.074 281 I CB 1.594 39.535 38.000 -0.097 0.000 1.228 281 I HN 0.764 nan 8.210 nan 0.000 0.436 282 L N 6.842 128.054 121.223 -0.019 0.000 3.678 282 L HA -0.309 4.031 4.340 0.000 0.000 0.425 282 L C 1.271 178.246 176.870 0.174 0.000 1.240 282 L CA 0.847 55.698 54.840 0.019 0.000 0.876 282 L CB -1.491 40.504 42.059 -0.107 0.000 1.766 282 L HN 1.150 nan 8.230 nan 0.000 0.917 283 G N -1.255 107.643 108.800 0.164 0.000 2.212 283 G HA2 -0.367 3.593 3.960 0.000 0.000 0.266 283 G HA3 -0.367 3.593 3.960 0.000 0.000 0.266 283 G C 0.325 175.340 174.900 0.191 0.000 0.978 283 G CA 0.662 45.858 45.100 0.160 0.000 0.632 283 G HN 0.717 nan 8.290 nan 0.000 0.537 284 S N -0.239 115.628 115.700 0.278 0.000 2.578 284 S HA 0.611 5.081 4.470 0.000 0.000 0.283 284 S C 1.599 176.345 174.600 0.244 0.000 1.195 284 S CA 0.879 59.240 58.200 0.269 0.000 1.050 284 S CB 1.341 64.757 63.200 0.361 0.000 1.012 284 S HN 1.005 nan 8.310 nan 0.000 0.511 285 T N 1.292 115.942 114.554 0.162 0.000 3.107 285 T HA 0.275 4.625 4.350 0.000 0.000 0.249 285 T C 0.462 175.239 174.700 0.128 0.000 1.096 285 T CA 0.035 62.220 62.100 0.140 0.000 1.012 285 T CB -0.847 68.074 68.868 0.089 0.000 0.977 285 T HN 0.612 nan 8.240 nan 0.000 0.527 286 I N -1.843 118.789 120.570 0.103 0.000 3.108 286 I HA 0.630 4.800 4.170 0.000 0.000 0.312 286 I C -0.956 175.137 176.117 -0.041 0.000 1.095 286 I CA -1.997 59.326 61.300 0.038 0.000 1.000 286 I CB 1.560 39.550 38.000 -0.017 0.000 1.229 286 I HN -0.168 nan 8.210 nan 0.000 0.454 287 L N 3.020 124.190 121.223 -0.088 0.000 2.278 287 L HA 0.403 4.743 4.340 0.000 0.000 0.287 287 L C 0.006 176.556 176.870 -0.534 0.000 1.072 287 L CA -0.460 54.230 54.840 -0.251 0.000 0.819 287 L CB 0.169 42.245 42.059 0.027 0.000 1.176 287 L HN 0.556 nan 8.230 nan 0.000 0.435 288 E N 3.145 122.604 120.200 -1.235 0.000 2.338 288 E HA 0.036 4.386 4.350 0.000 0.000 0.272 288 E C -0.066 176.223 176.600 -0.518 0.000 1.029 288 E CA -0.030 55.821 56.400 -0.915 0.000 0.872 288 E CB 1.544 30.484 29.700 -1.267 0.000 1.015 288 E HN 0.554 nan 8.360 nan 0.000 0.417 289 D N 1.197 121.417 120.400 -0.300 0.000 2.535 289 D HA -0.009 4.631 4.640 0.000 0.000 0.229 289 D C 0.030 176.243 176.300 -0.146 0.000 1.238 289 D CA -0.036 53.855 54.000 -0.181 0.000 0.824 289 D CB 0.176 40.845 40.800 -0.218 0.000 1.045 289 D HN 0.313 nan 8.370 nan 0.000 0.500 290 E N 0.224 120.305 120.200 -0.198 0.000 2.609 290 E HA 0.189 4.540 4.350 0.000 0.000 0.208 290 E C -0.825 175.556 176.600 -0.366 0.000 1.013 290 E CA -0.337 55.893 56.400 -0.283 0.000 1.093 290 E CB 0.294 29.775 29.700 -0.365 0.000 1.129 290 E HN 0.176 nan 8.360 nan 0.000 0.450 291 F N 1.133 121.073 119.950 -0.016 0.000 2.460 291 F HA 0.167 4.694 4.527 0.000 0.000 0.341 291 F C 0.952 176.816 175.800 0.107 0.000 1.130 291 F CA -0.945 57.108 58.000 0.089 0.000 0.962 291 F CB 1.577 40.752 39.000 0.292 0.000 1.171 291 F HN -0.176 nan 8.300 nan 0.000 0.436 292 T N 0.247 114.958 114.554 0.262 0.000 2.816 292 T HA 0.297 4.647 4.350 0.000 0.000 0.282 292 T C -2.070 172.782 174.700 0.253 0.000 0.993 292 T CA -1.875 60.358 62.100 0.220 0.000 0.994 292 T CB 1.514 70.508 68.868 0.209 0.000 1.025 292 T HN 0.212 nan 8.240 nan 0.000 0.529 293 P HA -0.037 nan 4.420 nan 0.000 0.216 293 P C 1.150 178.605 177.300 0.258 0.000 1.150 293 P CA 0.597 63.810 63.100 0.189 0.000 0.837 293 P CB -0.109 31.673 31.700 0.137 0.000 0.786 294 F N 0.858 120.874 119.950 0.110 0.000 2.186 294 F HA -0.127 4.401 4.527 0.000 0.000 0.299 294 F C 1.577 177.465 175.800 0.146 0.000 1.090 294 F CA 1.323 59.391 58.000 0.113 0.000 1.307 294 F CB -0.815 38.253 39.000 0.114 0.000 1.019 294 F HN -0.144 nan 8.300 nan 0.000 0.489 295 D N -0.065 120.395 120.400 0.100 0.000 2.144 295 D HA -0.144 4.496 4.640 0.000 0.000 0.199 295 D C 2.557 178.938 176.300 0.135 0.000 0.984 295 D CA 1.488 55.507 54.000 0.032 0.000 0.834 295 D CB -0.474 40.441 40.800 0.192 0.000 0.955 295 D HN 0.227 nan 8.370 nan 0.000 0.465 296 V N 0.722 120.775 119.914 0.232 0.000 2.307 296 V HA -0.186 3.934 4.120 0.000 0.000 0.245 296 V C 2.707 178.876 176.094 0.125 0.000 1.045 296 V CA 0.943 63.387 62.300 0.240 0.000 1.024 296 V CB -0.483 31.407 31.823 0.113 0.000 0.651 296 V HN 0.041 nan 8.190 nan 0.000 0.449 297 V N 0.147 120.115 119.914 0.092 0.000 2.332 297 V HA -0.301 3.819 4.120 0.000 0.000 0.248 297 V C 2.602 178.708 176.094 0.020 0.000 1.055 297 V CA 2.584 64.930 62.300 0.076 0.000 1.038 297 V CB -0.754 31.173 31.823 0.173 0.000 0.651 297 V HN 0.524 nan 8.190 nan 0.000 0.450 298 R N -0.449 119.990 120.500 -0.101 0.000 2.066 298 R HA -0.215 4.125 4.340 0.000 0.000 0.232 298 R C 2.416 178.673 176.300 -0.072 0.000 1.131 298 R CA 2.105 58.101 56.100 -0.173 0.000 0.955 298 R CB -0.251 29.798 30.300 -0.419 0.000 0.851 298 R HN 0.597 nan 8.270 nan 0.000 0.432 299 Q N -0.315 119.477 119.800 -0.013 0.000 2.016 299 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 299 Q C 2.003 178.051 176.000 0.080 0.000 0.978 299 Q CA 1.918 57.742 55.803 0.034 0.000 0.833 299 Q CB 0.013 28.788 28.738 0.062 0.000 0.895 299 Q HN 0.482 nan 8.270 nan 0.000 0.427 300 C N 0.572 119.946 119.300 0.123 0.000 2.449 300 C HA -0.005 4.455 4.460 0.000 0.000 0.283 300 C C 2.491 177.499 174.990 0.031 0.000 1.453 300 C CA 0.826 59.891 59.018 0.077 0.000 1.779 300 C CB -1.122 26.640 27.740 0.036 0.000 1.779 300 C HN 0.598 nan 8.230 nan 0.000 0.546 301 S N -0.653 115.058 115.700 0.019 0.000 2.540 301 S HA 0.374 4.844 4.470 0.000 0.000 0.218 301 S C 1.398 175.993 174.600 -0.008 0.000 0.977 301 S CA 0.844 59.048 58.200 0.007 0.000 0.918 301 S CB -0.093 63.116 63.200 0.014 0.000 0.806 301 S HN 0.964 nan 8.310 nan 0.000 0.496 302 G N 1.039 109.830 108.800 -0.015 0.000 2.143 302 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 302 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 302 G C 0.095 174.952 174.900 -0.072 0.000 0.991 302 G CA 0.021 45.103 45.100 -0.030 0.000 0.689 302 G HN 0.726 nan 8.290 nan 0.000 0.522 303 V N 1.336 121.182 119.914 -0.114 0.000 2.901 303 V HA 0.470 4.590 4.120 0.000 0.000 0.307 303 V C 1.192 177.070 176.094 -0.359 0.000 1.084 303 V CA 1.060 63.224 62.300 -0.227 0.000 1.184 303 V CB 0.949 32.600 31.823 -0.287 0.000 0.941 303 V HN 0.973 nan 8.190 nan 0.000 0.493 304 T N 1.246 115.528 114.554 -0.453 0.000 2.887 304 T HA 0.781 5.131 4.350 0.000 0.000 0.292 304 T C -1.047 173.233 174.700 -0.701 0.000 1.087 304 T CA -0.701 61.132 62.100 -0.445 0.000 1.009 304 T CB 1.687 70.482 68.868 -0.123 0.000 1.203 304 T HN 0.164 nan 8.240 nan 0.000 0.518 305 F N 0.637 120.641 119.950 0.090 0.000 2.495 305 F HA 0.638 5.165 4.527 0.000 0.000 0.327 305 F C 0.477 176.329 175.800 0.088 0.000 1.103 305 F CA -0.936 57.124 58.000 0.101 0.000 0.949 305 F CB 2.162 41.231 39.000 0.115 0.000 1.142 305 F HN 0.762 nan 8.300 nan 0.000 0.457 306 Q N 0.000 119.941 119.800 0.234 0.000 2.315 306 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 306 Q CA 0.000 55.896 55.803 0.154 0.000 1.022 306 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481