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 2gz9_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 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 G N 0.429 109.272 108.800 0.070 0.000 2.730 2 G HA2 0.199 4.162 3.960 0.006 0.000 0.686 2 G HA3 0.199 4.162 3.960 0.006 0.000 0.686 2 G C -1.193 173.821 174.900 0.190 0.000 1.343 2 G CA -0.094 45.067 45.100 0.102 0.000 0.826 2 G HN 1.577 nan 8.290 nan 0.000 0.582 3 F N 1.117 121.061 119.950 -0.011 0.000 2.839 3 F HA 0.680 5.210 4.527 0.006 0.000 0.344 3 F C -0.024 175.795 175.800 0.032 0.000 1.242 3 F CA -0.751 57.226 58.000 -0.039 0.000 1.091 3 F CB 1.332 40.264 39.000 -0.112 0.000 1.374 3 F HN 0.684 nan 8.300 nan 0.000 0.553 4 R N 3.415 123.764 120.500 -0.252 0.000 2.807 4 R HA 0.399 4.743 4.340 0.006 0.000 0.276 4 R C -0.946 175.353 176.300 -0.002 0.000 0.979 4 R CA -1.459 54.614 56.100 -0.045 0.000 0.928 4 R CB 2.469 32.755 30.300 -0.023 0.000 1.191 4 R HN 0.499 nan 8.270 nan 0.000 0.471 5 K N 2.185 122.678 120.400 0.156 0.000 2.395 5 K HA 0.073 4.396 4.320 0.006 0.000 0.283 5 K C -0.292 176.260 176.600 -0.081 0.000 1.068 5 K CA 0.874 57.165 56.287 0.006 0.000 1.039 5 K CB 0.388 32.807 32.500 -0.135 0.000 0.924 5 K HN 0.277 nan 8.250 nan 0.000 0.468 6 M N 3.076 122.598 119.600 -0.129 0.000 2.243 6 M HA 0.337 4.821 4.480 0.006 0.000 0.324 6 M C -0.377 175.764 176.300 -0.266 0.000 1.031 6 M CA -0.708 54.485 55.300 -0.178 0.000 0.949 6 M CB 1.988 34.467 32.600 -0.202 0.000 1.615 6 M HN 0.609 nan 8.290 nan 0.000 0.430 7 A N 2.977 125.666 122.820 -0.218 0.000 2.286 7 A HA 0.744 5.068 4.320 0.006 0.000 0.286 7 A C -0.693 176.737 177.584 -0.256 0.000 1.097 7 A CA -0.415 51.476 52.037 -0.244 0.000 0.821 7 A CB 0.379 19.296 19.000 -0.138 0.000 1.076 7 A HN 0.684 nan 8.150 nan 0.000 0.490 8 F N 0.712 120.606 119.950 -0.094 0.000 2.459 8 F HA 0.333 4.864 4.527 0.006 0.000 0.346 8 F C -1.625 174.246 175.800 0.119 0.000 1.128 8 F CA -1.313 56.702 58.000 0.025 0.000 1.268 8 F CB 0.043 39.080 39.000 0.062 0.000 1.161 8 F HN 0.302 nan 8.300 nan 0.000 0.583 9 P HA 0.011 nan 4.420 nan 0.000 0.265 9 P C 0.142 177.614 177.300 0.288 0.000 1.193 9 P CA 0.207 63.444 63.100 0.229 0.000 0.765 9 P CB 0.641 32.444 31.700 0.172 0.000 0.823 10 S N 1.192 117.031 115.700 0.232 0.000 2.535 10 S HA 0.062 4.536 4.470 0.006 0.000 0.214 10 S C 2.054 176.680 174.600 0.044 0.000 0.980 10 S CA 0.404 58.731 58.200 0.212 0.000 0.907 10 S CB -0.868 62.480 63.200 0.247 0.000 0.790 10 S HN 0.465 nan 8.310 nan 0.000 0.510 11 G N 2.840 111.671 108.800 0.053 0.000 2.574 11 G HA2 -0.307 3.657 3.960 0.006 0.000 0.220 11 G HA3 -0.307 3.657 3.960 0.006 0.000 0.220 11 G C 1.447 176.336 174.900 -0.018 0.000 1.173 11 G CA 1.205 46.318 45.100 0.021 0.000 0.772 11 G HN 0.577 nan 8.290 nan 0.000 0.585 12 K N -0.331 120.045 120.400 -0.039 0.000 2.160 12 K HA -0.055 4.268 4.320 0.006 0.000 0.206 12 K C 2.544 179.083 176.600 -0.102 0.000 1.047 12 K CA 1.228 57.475 56.287 -0.067 0.000 0.930 12 K CB -0.185 32.267 32.500 -0.080 0.000 0.720 12 K HN 0.299 nan 8.250 nan 0.000 0.450 13 V N 1.114 120.904 119.914 -0.206 0.000 2.535 13 V HA -0.153 3.970 4.120 0.006 0.000 0.246 13 V C 1.800 177.854 176.094 -0.068 0.000 1.045 13 V CA 1.408 63.584 62.300 -0.206 0.000 1.058 13 V CB -0.331 31.127 31.823 -0.610 0.000 0.689 13 V HN 0.286 nan 8.190 nan 0.000 0.461 14 E N 0.946 121.120 120.200 -0.043 0.000 2.114 14 E HA -0.228 4.126 4.350 0.006 0.000 0.199 14 E C 2.160 178.774 176.600 0.024 0.000 1.008 14 E CA 1.478 57.885 56.400 0.012 0.000 0.810 14 E CB -0.496 29.221 29.700 0.028 0.000 0.739 14 E HN 0.631 nan 8.360 nan 0.000 0.456 15 G N -0.347 108.457 108.800 0.007 0.000 2.708 15 G HA2 -0.174 3.789 3.960 0.006 0.000 0.210 15 G HA3 -0.174 3.789 3.960 0.006 0.000 0.210 15 G C 1.036 175.939 174.900 0.004 0.000 1.141 15 G CA 0.502 45.606 45.100 0.007 0.000 0.788 15 G HN 0.290 nan 8.290 nan 0.000 0.531 16 C N 0.250 119.562 119.300 0.020 0.000 3.183 16 C HA 0.440 4.904 4.460 0.006 0.000 0.285 16 C C 0.516 175.568 174.990 0.104 0.000 1.313 16 C CA -0.880 58.159 59.018 0.036 0.000 1.711 16 C CB -0.611 27.114 27.740 -0.024 0.000 2.135 16 C HN 0.243 nan 8.230 nan 0.000 0.651 17 M N 2.649 122.303 119.600 0.090 0.000 2.146 17 M HA 0.449 4.933 4.480 0.006 0.000 0.357 17 M C -0.069 176.290 176.300 0.100 0.000 1.261 17 M CA 0.244 55.590 55.300 0.075 0.000 1.106 17 M CB 0.462 33.095 32.600 0.054 0.000 1.612 17 M HN 0.216 nan 8.290 nan 0.000 0.470 18 V N 1.461 121.413 119.914 0.065 0.000 3.155 18 V HA 0.648 4.772 4.120 0.006 0.000 0.313 18 V C -0.751 175.336 176.094 -0.010 0.000 1.162 18 V CA -1.051 61.263 62.300 0.023 0.000 1.048 18 V CB 2.074 33.872 31.823 -0.041 0.000 1.092 18 V HN 0.847 nan 8.190 nan 0.000 0.447 19 Q N 0.522 120.307 119.800 -0.025 0.000 2.271 19 Q HA 0.720 5.064 4.340 0.006 0.000 0.258 19 Q C -1.614 174.361 176.000 -0.042 0.000 0.936 19 Q CA -0.594 55.197 55.803 -0.021 0.000 0.909 19 Q CB 1.986 30.722 28.738 -0.003 0.000 1.253 19 Q HN 0.792 nan 8.270 nan 0.000 0.440 20 V N 3.164 123.058 119.914 -0.033 0.000 2.487 20 V HA 0.504 4.628 4.120 0.006 0.000 0.298 20 V C -0.570 175.531 176.094 0.011 0.000 1.028 20 V CA -0.620 61.667 62.300 -0.022 0.000 0.860 20 V CB 2.005 33.802 31.823 -0.042 0.000 0.991 20 V HN 0.842 nan 8.190 nan 0.000 0.427 21 T N 3.101 117.672 114.554 0.028 0.000 2.848 21 T HA 0.473 4.826 4.350 0.006 0.000 0.285 21 T C -0.917 173.792 174.700 0.014 0.000 0.995 21 T CA -0.392 61.719 62.100 0.020 0.000 0.970 21 T CB 1.481 70.350 68.868 0.002 0.000 0.976 21 T HN 0.762 nan 8.240 nan 0.000 0.441 22 C N 3.377 122.666 119.300 -0.017 0.000 2.432 22 C HA 0.734 5.197 4.460 0.006 0.000 0.334 22 C C 1.421 176.350 174.990 -0.101 0.000 1.155 22 C CA 0.911 59.854 59.018 -0.124 0.000 1.335 22 C CB -0.628 27.032 27.740 -0.134 0.000 1.964 22 C HN 1.260 nan 8.230 nan 0.000 0.444 23 G N 5.045 113.770 108.800 -0.126 0.000 2.646 23 G HA2 -0.335 3.629 3.960 0.006 0.000 0.324 23 G HA3 -0.335 3.629 3.960 0.006 0.000 0.324 23 G C 1.033 175.905 174.900 -0.046 0.000 1.195 23 G CA 1.179 46.228 45.100 -0.084 0.000 0.976 23 G HN 1.111 nan 8.290 nan 0.000 0.546 24 T N 0.891 115.428 114.554 -0.028 0.000 3.044 24 T HA 0.450 4.803 4.350 0.006 0.000 0.260 24 T C 0.603 175.307 174.700 0.006 0.000 1.019 24 T CA 1.403 63.497 62.100 -0.010 0.000 0.921 24 T CB -0.121 68.742 68.868 -0.009 0.000 1.053 24 T HN 0.579 nan 8.240 nan 0.000 0.533 25 T N 2.254 116.815 114.554 0.011 0.000 2.767 25 T HA 0.499 4.853 4.350 0.006 0.000 0.284 25 T C -0.361 174.358 174.700 0.032 0.000 0.973 25 T CA -0.252 61.868 62.100 0.034 0.000 0.996 25 T CB 1.504 70.406 68.868 0.058 0.000 0.927 25 T HN 0.026 nan 8.240 nan 0.000 0.456 26 T N 4.784 119.362 114.554 0.039 0.000 2.855 26 T HA 0.743 5.096 4.350 0.006 0.000 0.281 26 T C -0.616 174.107 174.700 0.038 0.000 1.007 26 T CA -0.690 61.431 62.100 0.034 0.000 1.009 26 T CB 0.854 69.743 68.868 0.035 0.000 0.983 26 T HN 0.484 nan 8.240 nan 0.000 0.455 27 L N 0.437 121.668 121.223 0.012 0.000 2.656 27 L HA 0.690 5.033 4.340 0.006 0.000 0.252 27 L C -0.906 175.941 176.870 -0.038 0.000 1.129 27 L CA -1.201 53.632 54.840 -0.012 0.000 0.962 27 L CB 0.654 42.687 42.059 -0.043 0.000 1.565 27 L HN 0.323 nan 8.230 nan 0.000 0.389 28 N N -0.291 118.368 118.700 -0.068 0.000 2.509 28 N HA 0.688 5.432 4.740 0.006 0.000 0.287 28 N C -0.531 174.922 175.510 -0.095 0.000 1.121 28 N CA 0.038 53.049 53.050 -0.065 0.000 0.977 28 N CB 1.921 40.372 38.487 -0.060 0.000 1.167 28 N HN 0.985 nan 8.380 nan 0.000 0.476 29 G N 0.164 108.921 108.800 -0.072 0.000 2.630 29 G HA2 0.552 4.516 3.960 0.006 0.000 0.296 29 G HA3 0.552 4.516 3.960 0.006 0.000 0.296 29 G C -1.229 173.648 174.900 -0.037 0.000 1.285 29 G CA -0.548 44.505 45.100 -0.078 0.000 0.958 29 G HN 0.371 nan 8.290 nan 0.000 0.479 30 L N 0.960 122.170 121.223 -0.023 0.000 2.298 30 L HA 0.407 4.750 4.340 0.006 0.000 0.284 30 L C -1.298 175.659 176.870 0.145 0.000 1.013 30 L CA -0.844 53.982 54.840 -0.024 0.000 0.824 30 L CB 1.447 43.370 42.059 -0.225 0.000 1.221 30 L HN 0.642 nan 8.230 nan 0.000 0.418 31 W N 7.945 129.194 121.300 -0.084 0.000 2.282 31 W HA 0.509 5.173 4.660 0.006 0.000 0.322 31 W C -1.645 174.838 176.519 -0.059 0.000 1.011 31 W CA -1.072 56.240 57.345 -0.056 0.000 1.392 31 W CB 0.464 29.894 29.460 -0.050 0.000 1.215 31 W HN 0.227 nan 8.180 nan 0.000 0.394 32 L N 7.860 129.124 121.223 0.068 0.000 2.333 32 L HA 0.351 4.695 4.340 0.006 0.000 0.280 32 L C 0.599 177.467 176.870 -0.004 0.000 1.004 32 L CA -0.747 54.020 54.840 -0.121 0.000 0.820 32 L CB 1.575 43.437 42.059 -0.328 0.000 1.247 32 L HN 0.375 nan 8.230 nan 0.000 0.416 33 D N 1.731 122.069 120.400 -0.103 0.000 3.771 33 D HA -0.283 4.361 4.640 0.006 0.000 0.145 33 D C 0.378 176.724 176.300 0.076 0.000 0.892 33 D CA 2.010 55.997 54.000 -0.022 0.000 1.080 33 D CB -0.331 40.518 40.800 0.082 0.000 0.498 33 D HN 0.944 nan 8.370 nan 0.000 0.499 34 D N 0.714 121.210 120.400 0.159 0.000 2.525 34 D HA 0.171 4.814 4.640 0.006 0.000 0.229 34 D C -0.410 175.992 176.300 0.171 0.000 1.202 34 D CA 0.056 54.200 54.000 0.241 0.000 0.828 34 D CB -0.079 40.804 40.800 0.138 0.000 1.008 34 D HN 0.140 nan 8.370 nan 0.000 0.493 35 T N -0.354 114.306 114.554 0.176 0.000 2.861 35 T HA 0.459 4.813 4.350 0.006 0.000 0.287 35 T C -0.549 174.129 174.700 -0.037 0.000 1.003 35 T CA -0.619 61.445 62.100 -0.060 0.000 0.977 35 T CB 2.505 71.230 68.868 -0.239 0.000 0.996 35 T HN -0.133 nan 8.240 nan 0.000 0.448 36 V N 3.687 123.460 119.914 -0.235 0.000 2.384 36 V HA 0.440 4.564 4.120 0.006 0.000 0.287 36 V C -1.195 174.689 176.094 -0.350 0.000 1.020 36 V CA -0.865 61.328 62.300 -0.178 0.000 0.850 36 V CB 0.725 32.414 31.823 -0.224 0.000 0.987 36 V HN 0.819 nan 8.190 nan 0.000 0.436 37 Y N 3.911 124.133 120.300 -0.130 0.000 2.342 37 Y HA 0.676 5.230 4.550 0.006 0.000 0.334 37 Y C 0.499 176.265 175.900 -0.223 0.000 1.067 37 Y CA -0.524 57.464 58.100 -0.188 0.000 1.128 37 Y CB 1.711 40.029 38.460 -0.236 0.000 1.200 37 Y HN 0.861 nan 8.280 nan 0.000 0.464 38 C N 1.743 120.974 119.300 -0.116 0.000 3.288 38 C HA 0.675 5.139 4.460 0.006 0.000 0.318 38 C C -3.080 171.740 174.990 -0.284 0.000 1.356 38 C CA -2.821 56.072 59.018 -0.207 0.000 1.359 38 C CB 1.706 29.330 27.740 -0.193 0.000 1.688 38 C HN 0.514 nan 8.230 nan 0.000 0.467 39 P HA 0.221 nan 4.420 nan 0.000 0.265 39 P C 0.701 177.767 177.300 -0.390 0.000 1.193 39 P CA 0.087 62.807 63.100 -0.634 0.000 0.765 39 P CB 0.456 31.428 31.700 -1.213 0.000 0.823 40 R N 3.141 123.494 120.500 -0.245 0.000 2.148 40 R HA -0.169 4.175 4.340 0.006 0.000 0.227 40 R C 1.449 177.786 176.300 0.062 0.000 1.103 40 R CA 1.491 57.509 56.100 -0.136 0.000 0.983 40 R CB -1.235 28.910 30.300 -0.259 0.000 0.874 40 R HN 0.541 nan 8.270 nan 0.000 0.451 41 H N 0.034 119.168 119.070 0.107 0.000 2.568 41 H HA 0.012 4.572 4.556 0.006 0.000 0.281 41 H C 1.619 177.038 175.328 0.152 0.000 1.028 41 H CA 0.640 56.854 56.048 0.277 0.000 1.199 41 H CB -0.383 29.533 29.762 0.257 0.000 1.352 41 H HN 0.086 nan 8.280 nan 0.000 0.605 42 V N 1.428 121.409 119.914 0.111 0.000 2.720 42 V HA -0.175 3.949 4.120 0.006 0.000 0.256 42 V C 2.065 178.246 176.094 0.146 0.000 1.082 42 V CA 1.696 64.066 62.300 0.116 0.000 1.101 42 V CB -0.640 31.206 31.823 0.038 0.000 0.693 42 V HN 0.783 nan 8.190 nan 0.000 0.479 43 I N -2.321 118.364 120.570 0.193 0.000 3.564 43 I HA 0.131 4.305 4.170 0.006 0.000 0.294 43 I C 0.705 176.867 176.117 0.076 0.000 1.289 43 I CA -0.117 61.260 61.300 0.127 0.000 1.325 43 I CB -0.744 37.362 38.000 0.176 0.000 1.039 43 I HN 0.175 nan 8.210 nan 0.000 0.474 44 C N 2.617 121.986 119.300 0.116 0.000 2.365 44 C HA 0.526 4.990 4.460 0.006 0.000 0.351 44 C C 1.266 176.269 174.990 0.022 0.000 1.240 44 C CA -0.303 58.739 59.018 0.040 0.000 2.062 44 C CB 0.933 28.706 27.740 0.056 0.000 2.387 44 C HN 0.561 nan 8.230 nan 0.000 0.537 45 T N 0.230 114.776 114.554 -0.014 0.000 2.849 45 T HA 0.575 4.928 4.350 0.006 0.000 0.276 45 T C 0.255 174.945 174.700 -0.017 0.000 0.971 45 T CA -0.580 61.512 62.100 -0.014 0.000 0.949 45 T CB 0.781 69.635 68.868 -0.024 0.000 1.093 45 T HN 0.855 nan 8.240 nan 0.000 0.545 46 A N 0.274 123.085 122.820 -0.015 0.000 2.906 46 A HA 0.434 4.757 4.320 0.006 0.000 0.289 46 A C 0.858 178.429 177.584 -0.021 0.000 1.675 46 A CA -0.049 51.978 52.037 -0.016 0.000 1.372 46 A CB -1.478 17.516 19.000 -0.010 0.000 1.091 46 A HN 1.020 nan 8.150 nan 0.000 0.579 47 E N 0.108 120.291 120.200 -0.029 0.000 1.153 47 E HA -0.138 4.215 4.350 0.006 0.000 0.209 47 E C 0.241 176.814 176.600 -0.045 0.000 1.048 47 E CA 0.379 56.760 56.400 -0.032 0.000 0.949 47 E CB -0.700 28.983 29.700 -0.028 0.000 4.847 47 E HN 0.551 nan 8.360 nan 0.000 0.614 48 D N 0.960 121.326 120.400 -0.056 0.000 2.116 48 D HA -0.173 4.471 4.640 0.006 0.000 0.193 48 D C 1.719 177.961 176.300 -0.096 0.000 0.998 48 D CA 1.503 55.450 54.000 -0.088 0.000 0.836 48 D CB -0.122 40.617 40.800 -0.101 0.000 0.951 48 D HN 0.173 nan 8.370 nan 0.000 0.449 49 M N 0.269 119.830 119.600 -0.064 0.000 2.337 49 M HA -0.104 4.379 4.480 0.006 0.000 0.261 49 M C 1.886 178.165 176.300 -0.035 0.000 1.067 49 M CA 0.825 56.099 55.300 -0.044 0.000 1.074 49 M CB -0.248 32.327 32.600 -0.041 0.000 1.395 49 M HN 0.003 nan 8.290 nan 0.000 0.431 50 L N -1.720 119.480 121.223 -0.039 0.000 2.095 50 L HA -0.055 4.288 4.340 0.006 0.000 0.204 50 L C 0.577 177.430 176.870 -0.029 0.000 1.080 50 L CA 0.782 55.605 54.840 -0.028 0.000 0.759 50 L CB -0.250 41.793 42.059 -0.026 0.000 0.914 50 L HN 0.268 nan 8.230 nan 0.000 0.439 51 N N -0.524 118.148 118.700 -0.046 0.000 2.697 51 N HA 0.194 4.938 4.740 0.006 0.000 0.253 51 N C -2.661 172.797 175.510 -0.087 0.000 1.604 51 N CA -1.057 51.964 53.050 -0.047 0.000 0.772 51 N CB 0.925 39.391 38.487 -0.034 0.000 1.267 51 N HN -0.098 nan 8.380 nan 0.000 0.510 52 P HA 0.230 nan 4.420 nan 0.000 0.284 52 P C -1.001 176.148 177.300 -0.252 0.000 1.253 52 P CA -0.300 62.624 63.100 -0.293 0.000 0.800 52 P CB 0.971 32.320 31.700 -0.585 0.000 0.961 53 N N 2.197 120.762 118.700 -0.224 0.000 2.564 53 N HA 0.114 4.858 4.740 0.006 0.000 0.248 53 N C 0.229 175.675 175.510 -0.107 0.000 0.986 53 N CA -0.334 52.655 53.050 -0.101 0.000 0.921 53 N CB 0.476 38.938 38.487 -0.042 0.000 1.136 53 N HN 0.261 nan 8.380 nan 0.000 0.509 54 Y N 2.083 122.404 120.300 0.035 0.000 2.314 54 Y HA -0.081 4.472 4.550 0.006 0.000 0.293 54 Y C 1.696 177.622 175.900 0.044 0.000 1.129 54 Y CA 0.919 59.047 58.100 0.046 0.000 1.201 54 Y CB 0.466 38.960 38.460 0.056 0.000 0.999 54 Y HN 0.534 nan 8.280 nan 0.000 0.541 55 E N 0.083 120.389 120.200 0.176 0.000 2.077 55 E HA -0.212 4.141 4.350 0.006 0.000 0.193 55 E C 1.611 178.256 176.600 0.076 0.000 0.989 55 E CA 1.660 58.127 56.400 0.111 0.000 0.800 55 E CB -0.254 29.495 29.700 0.081 0.000 0.746 55 E HN 0.431 nan 8.360 nan 0.000 0.452 56 D N -0.462 119.966 120.400 0.046 0.000 2.149 56 D HA -0.043 4.600 4.640 0.006 0.000 0.201 56 D C 1.656 177.962 176.300 0.011 0.000 0.972 56 D CA 0.631 54.643 54.000 0.019 0.000 0.835 56 D CB 0.088 40.887 40.800 -0.002 0.000 0.966 56 D HN 0.059 nan 8.370 nan 0.000 0.476 57 L N -0.062 121.161 121.223 0.000 0.000 2.141 57 L HA -0.074 4.269 4.340 0.006 0.000 0.209 57 L C 2.160 179.051 176.870 0.035 0.000 1.094 57 L CA 0.342 55.177 54.840 -0.009 0.000 0.763 57 L CB -0.230 41.796 42.059 -0.055 0.000 0.908 57 L HN 0.205 nan 8.230 nan 0.000 0.437 58 L N -0.375 120.903 121.223 0.091 0.000 2.095 58 L HA -0.082 4.261 4.340 0.006 0.000 0.204 58 L C 2.207 179.149 176.870 0.120 0.000 1.080 58 L CA 1.314 56.234 54.840 0.133 0.000 0.759 58 L CB -0.272 41.901 42.059 0.189 0.000 0.914 58 L HN 0.066 nan 8.230 nan 0.000 0.439 59 I N -0.198 120.428 120.570 0.094 0.000 2.423 59 I HA -0.277 3.897 4.170 0.006 0.000 0.254 59 I C 2.282 178.430 176.117 0.053 0.000 1.151 59 I CA 1.401 62.749 61.300 0.081 0.000 1.421 59 I CB -0.262 37.769 38.000 0.052 0.000 1.079 59 I HN 0.235 nan 8.210 nan 0.000 0.431 60 R N 0.298 120.811 120.500 0.023 0.000 2.307 60 R HA 0.043 4.386 4.340 0.006 0.000 0.199 60 R C 0.146 176.412 176.300 -0.056 0.000 1.000 60 R CA 0.322 56.413 56.100 -0.015 0.000 1.023 60 R CB -0.068 30.215 30.300 -0.028 0.000 0.908 60 R HN 0.166 nan 8.270 nan 0.000 0.473 61 K N 1.009 121.375 120.400 -0.057 0.000 2.118 61 K HA 0.243 4.566 4.320 0.006 0.000 0.254 61 K C 0.202 176.725 176.600 -0.128 0.000 0.961 61 K CA -0.311 55.868 56.287 -0.179 0.000 0.876 61 K CB 1.945 34.276 32.500 -0.282 0.000 1.077 61 K HN -0.034 nan 8.250 nan 0.000 0.440 62 S N 0.331 115.869 115.700 -0.270 0.000 2.767 62 S HA 0.275 4.748 4.470 0.006 0.000 0.300 62 S C 0.820 175.318 174.600 -0.170 0.000 1.123 62 S CA -0.669 57.411 58.200 -0.199 0.000 0.992 62 S CB 0.894 63.785 63.200 -0.514 0.000 1.138 62 S HN 0.438 nan 8.310 nan 0.000 0.550 63 N N 1.602 120.349 118.700 0.078 0.000 2.205 63 N HA -0.137 4.606 4.740 0.006 0.000 0.186 63 N C 1.489 177.078 175.510 0.133 0.000 1.015 63 N CA 1.688 54.863 53.050 0.209 0.000 0.862 63 N CB -0.748 37.882 38.487 0.238 0.000 0.986 63 N HN 0.880 nan 8.380 nan 0.000 0.429 64 H N -1.868 117.236 119.070 0.057 0.000 2.539 64 H HA 0.337 4.896 4.556 0.006 0.000 0.267 64 H C 0.897 176.175 175.328 -0.082 0.000 0.982 64 H CA 0.189 56.239 56.048 0.002 0.000 1.146 64 H CB -0.016 29.742 29.762 -0.005 0.000 1.382 64 H HN -0.045 nan 8.280 nan 0.000 0.577 65 S N 0.372 115.846 115.700 -0.376 0.000 2.453 65 S HA 0.034 4.508 4.470 0.006 0.000 0.231 65 S C 0.119 174.376 174.600 -0.571 0.000 1.005 65 S CA 0.370 58.261 58.200 -0.516 0.000 0.949 65 S CB -0.211 62.520 63.200 -0.782 0.000 0.774 65 S HN 0.257 nan 8.310 nan 0.000 0.510 66 F N 1.405 121.275 119.950 -0.133 0.000 2.411 66 F HA 0.527 5.057 4.527 0.006 0.000 0.352 66 F C -0.315 175.436 175.800 -0.082 0.000 1.123 66 F CA -1.112 56.819 58.000 -0.115 0.000 1.044 66 F CB 0.991 39.903 39.000 -0.146 0.000 1.135 66 F HN -0.058 nan 8.300 nan 0.000 0.461 67 L N 5.513 126.784 121.223 0.080 0.000 2.280 67 L HA 0.709 5.053 4.340 0.006 0.000 0.287 67 L C -1.146 175.721 176.870 -0.005 0.000 1.023 67 L CA -0.562 54.291 54.840 0.021 0.000 0.819 67 L CB 1.216 43.273 42.059 -0.002 0.000 1.212 67 L HN 0.359 nan 8.230 nan 0.000 0.420 68 V N 5.418 125.299 119.914 -0.055 0.000 2.409 68 V HA 0.501 4.624 4.120 0.006 0.000 0.291 68 V C -0.545 175.465 176.094 -0.140 0.000 1.020 68 V CA -0.567 61.660 62.300 -0.121 0.000 0.848 68 V CB 1.486 33.182 31.823 -0.211 0.000 0.990 68 V HN 0.773 nan 8.190 nan 0.000 0.430 69 Q N 3.731 123.463 119.800 -0.113 0.000 2.341 69 Q HA 0.741 5.085 4.340 0.006 0.000 0.268 69 Q C -0.471 175.477 176.000 -0.087 0.000 1.013 69 Q CA -0.615 55.134 55.803 -0.090 0.000 0.798 69 Q CB 2.519 31.233 28.738 -0.040 0.000 1.253 69 Q HN 0.788 nan 8.270 nan 0.000 0.457 70 A N 2.479 125.238 122.820 -0.103 0.000 2.341 70 A HA 0.677 5.000 4.320 0.006 0.000 0.326 70 A C 0.946 178.556 177.584 0.044 0.000 1.402 70 A CA 0.399 52.431 52.037 -0.009 0.000 0.957 70 A CB -0.166 18.833 19.000 -0.000 0.000 1.151 70 A HN 0.994 nan 8.150 nan 0.000 0.533 71 G N 2.383 111.214 108.800 0.051 0.000 2.574 71 G HA2 -0.358 3.605 3.960 0.006 0.000 0.301 71 G HA3 -0.358 3.605 3.960 0.006 0.000 0.301 71 G C 0.839 175.757 174.900 0.031 0.000 1.166 71 G CA 0.616 45.746 45.100 0.050 0.000 0.971 71 G HN 0.884 nan 8.290 nan 0.000 0.542 72 N N 0.743 119.462 118.700 0.032 0.000 2.251 72 N HA 0.351 5.094 4.740 0.006 0.000 0.217 72 N C -0.063 175.456 175.510 0.014 0.000 1.124 72 N CA 0.562 53.624 53.050 0.021 0.000 0.843 72 N CB 0.302 38.803 38.487 0.023 0.000 1.024 72 N HN 0.452 nan 8.380 nan 0.000 0.501 73 V N 1.148 121.069 119.914 0.011 0.000 2.435 73 V HA 0.317 4.441 4.120 0.006 0.000 0.290 73 V C 0.325 176.393 176.094 -0.042 0.000 1.030 73 V CA -0.881 61.417 62.300 -0.002 0.000 0.881 73 V CB 1.978 33.815 31.823 0.023 0.000 0.983 73 V HN 0.094 nan 8.190 nan 0.000 0.445 74 Q N 3.746 123.520 119.800 -0.044 0.000 2.267 74 Q HA 0.533 4.877 4.340 0.006 0.000 0.255 74 Q C -1.333 174.605 176.000 -0.102 0.000 0.923 74 Q CA -0.424 55.337 55.803 -0.069 0.000 0.925 74 Q CB 1.205 29.917 28.738 -0.042 0.000 1.195 74 Q HN 0.654 nan 8.270 nan 0.000 0.417 75 L N 3.835 124.958 121.223 -0.167 0.000 2.295 75 L HA 0.510 4.854 4.340 0.006 0.000 0.285 75 L C 0.096 176.883 176.870 -0.139 0.000 1.035 75 L CA -0.591 54.121 54.840 -0.213 0.000 0.806 75 L CB 1.546 43.338 42.059 -0.444 0.000 1.214 75 L HN 0.512 nan 8.230 nan 0.000 0.426 76 R N 2.329 122.774 120.500 -0.091 0.000 2.234 76 R HA 0.391 4.735 4.340 0.006 0.000 0.324 76 R C -0.993 175.283 176.300 -0.040 0.000 1.054 76 R CA -0.569 55.506 56.100 -0.041 0.000 0.912 76 R CB 1.043 31.334 30.300 -0.014 0.000 1.030 76 R HN 0.414 nan 8.270 nan 0.000 0.455 77 V N 7.779 127.687 119.914 -0.010 0.000 2.508 77 V HA 0.066 4.189 4.120 0.006 0.000 0.281 77 V C 1.159 177.279 176.094 0.043 0.000 1.041 77 V CA 0.148 62.450 62.300 0.003 0.000 1.016 77 V CB 0.907 32.755 31.823 0.043 0.000 0.984 77 V HN 0.813 nan 8.190 nan 0.000 0.478 78 I N 1.752 122.336 120.570 0.023 0.000 4.050 78 I HA 0.765 4.939 4.170 0.006 0.000 0.327 78 I C 0.484 176.615 176.117 0.024 0.000 1.473 78 I CA -0.116 61.205 61.300 0.033 0.000 1.124 78 I CB 0.702 38.712 38.000 0.017 0.000 1.129 78 I HN 0.637 nan 8.210 nan 0.000 0.428 79 G N 1.588 110.406 108.800 0.030 0.000 2.442 79 G HA2 0.460 4.424 3.960 0.006 0.000 0.296 79 G HA3 0.460 4.424 3.960 0.006 0.000 0.296 79 G C -1.773 173.126 174.900 -0.001 0.000 1.564 79 G CA -0.525 44.562 45.100 -0.022 0.000 0.828 79 G HN 0.526 nan 8.290 nan 0.000 0.571 80 H N -1.530 117.477 119.070 -0.105 0.000 3.085 80 H HA 0.821 5.380 4.556 0.006 0.000 0.356 80 H C -0.854 174.402 175.328 -0.120 0.000 1.178 80 H CA -0.363 55.578 56.048 -0.179 0.000 1.214 80 H CB 1.493 31.098 29.762 -0.263 0.000 1.881 80 H HN 1.204 nan 8.280 nan 0.000 0.538 81 S N 2.824 118.485 115.700 -0.066 0.000 2.651 81 S HA 0.566 5.040 4.470 0.006 0.000 0.279 81 S C -0.607 173.974 174.600 -0.033 0.000 1.148 81 S CA -1.118 57.051 58.200 -0.052 0.000 0.837 81 S CB 2.756 65.912 63.200 -0.073 0.000 1.138 81 S HN 0.742 nan 8.310 nan 0.000 0.478 82 M N 1.758 121.352 119.600 -0.010 0.000 2.268 82 M HA 0.462 4.945 4.480 0.006 0.000 0.344 82 M C -1.019 175.266 176.300 -0.025 0.000 1.106 82 M CA -0.226 55.063 55.300 -0.019 0.000 1.010 82 M CB 1.582 34.189 32.600 0.013 0.000 1.649 82 M HN 0.868 nan 8.290 nan 0.000 0.443 83 Q N 4.274 124.053 119.800 -0.036 0.000 2.394 83 Q HA 0.327 4.671 4.340 0.006 0.000 0.261 83 Q C -0.419 175.551 176.000 -0.050 0.000 1.023 83 Q CA -0.165 55.623 55.803 -0.024 0.000 0.720 83 Q CB 0.699 29.441 28.738 0.008 0.000 1.241 83 Q HN 1.118 nan 8.270 nan 0.000 0.483 84 N N 0.975 119.646 118.700 -0.049 0.000 1.518 84 N HA -0.352 4.392 4.740 0.006 0.000 0.146 84 N C -0.016 175.435 175.510 -0.098 0.000 0.621 84 N CA 2.379 55.390 53.050 -0.064 0.000 1.108 84 N CB -1.099 37.343 38.487 -0.076 0.000 1.310 84 N HN 0.660 nan 8.380 nan 0.000 0.457 85 C N 0.872 120.096 119.300 -0.125 0.000 2.693 85 C HA 0.429 4.893 4.460 0.006 0.000 0.286 85 C C 0.245 175.172 174.990 -0.106 0.000 1.277 85 C CA -0.483 58.445 59.018 -0.151 0.000 1.705 85 C CB -1.682 25.970 27.740 -0.146 0.000 1.879 85 C HN 0.170 nan 8.230 nan 0.000 0.607 86 L N 0.742 121.900 121.223 -0.108 0.000 2.334 86 L HA 0.543 4.887 4.340 0.006 0.000 0.273 86 L C -0.267 176.540 176.870 -0.106 0.000 1.013 86 L CA -0.484 54.298 54.840 -0.096 0.000 0.816 86 L CB 1.269 43.290 42.059 -0.063 0.000 1.278 86 L HN 0.034 nan 8.230 nan 0.000 0.431 87 L N 2.666 123.807 121.223 -0.137 0.000 2.325 87 L HA 0.485 4.829 4.340 0.006 0.000 0.279 87 L C -0.127 176.615 176.870 -0.213 0.000 1.054 87 L CA -0.628 54.108 54.840 -0.173 0.000 0.804 87 L CB 1.241 43.156 42.059 -0.240 0.000 1.200 87 L HN 0.541 nan 8.230 nan 0.000 0.436 88 R N 4.558 124.916 120.500 -0.236 0.000 2.360 88 R HA 0.527 4.870 4.340 0.006 0.000 0.318 88 R C -1.251 174.859 176.300 -0.318 0.000 0.950 88 R CA -0.669 55.230 56.100 -0.334 0.000 0.837 88 R CB 1.548 31.692 30.300 -0.261 0.000 1.165 88 R HN 0.510 nan 8.270 nan 0.000 0.458 89 L N 3.169 124.175 121.223 -0.363 0.000 2.280 89 L HA 0.420 4.764 4.340 0.006 0.000 0.287 89 L C 0.446 177.180 176.870 -0.226 0.000 1.023 89 L CA -0.678 53.978 54.840 -0.307 0.000 0.819 89 L CB 1.353 43.191 42.059 -0.369 0.000 1.212 89 L HN 0.288 nan 8.230 nan 0.000 0.420 90 K N 3.372 123.683 120.400 -0.149 0.000 2.368 90 K HA 0.416 4.739 4.320 0.006 0.000 0.282 90 K C -0.531 176.024 176.600 -0.074 0.000 1.035 90 K CA -0.260 55.971 56.287 -0.092 0.000 0.973 90 K CB 1.338 33.802 32.500 -0.059 0.000 0.957 90 K HN 0.502 nan 8.250 nan 0.000 0.474 91 V N 0.351 120.235 119.914 -0.050 0.000 3.019 91 V HA 0.260 4.384 4.120 0.006 0.000 0.317 91 V C 0.712 176.811 176.094 0.008 0.000 1.094 91 V CA -0.683 61.581 62.300 -0.061 0.000 1.000 91 V CB 1.683 33.396 31.823 -0.184 0.000 1.060 91 V HN 0.836 nan 8.190 nan 0.000 0.443 92 D N 0.170 120.571 120.400 0.002 0.000 2.317 92 D HA 0.002 4.645 4.640 0.006 0.000 0.211 92 D C 0.659 177.004 176.300 0.075 0.000 0.966 92 D CA 0.697 54.716 54.000 0.032 0.000 0.876 92 D CB -0.194 40.616 40.800 0.017 0.000 0.927 92 D HN 0.633 nan 8.370 nan 0.000 0.519 93 T N -0.071 114.559 114.554 0.126 0.000 2.829 93 T HA 0.396 4.750 4.350 0.006 0.000 0.280 93 T C -0.558 174.389 174.700 0.412 0.000 0.999 93 T CA -0.786 61.458 62.100 0.241 0.000 0.983 93 T CB 1.870 70.915 68.868 0.295 0.000 0.968 93 T HN 0.038 nan 8.240 nan 0.000 0.446 94 S N 2.858 118.712 115.700 0.258 0.000 2.513 94 S HA 0.197 4.671 4.470 0.006 0.000 0.276 94 S C 0.246 174.795 174.600 -0.086 0.000 1.254 94 S CA -0.779 57.511 58.200 0.149 0.000 1.053 94 S CB 0.063 63.293 63.200 0.051 0.000 0.958 94 S HN 0.618 nan 8.310 nan 0.000 0.491 95 N N 5.653 123.972 118.700 -0.634 0.000 2.429 95 N HA 0.124 4.867 4.740 0.006 0.000 0.271 95 N C -1.375 173.801 175.510 -0.556 0.000 1.272 95 N CA -1.750 50.523 53.050 -1.295 0.000 0.921 95 N CB 1.030 38.359 38.487 -1.931 0.000 1.128 95 N HN 0.464 nan 8.380 nan 0.000 0.481 96 P HA -0.051 nan 4.420 nan 0.000 0.233 96 P C 0.055 177.255 177.300 -0.166 0.000 1.167 96 P CA 1.020 64.009 63.100 -0.185 0.000 0.770 96 P CB 0.341 31.980 31.700 -0.102 0.000 0.837 97 K N -0.595 119.668 120.400 -0.229 0.000 2.372 97 K HA 0.132 4.455 4.320 0.006 0.000 0.200 97 K C 0.145 176.662 176.600 -0.137 0.000 1.022 97 K CA 0.005 56.203 56.287 -0.149 0.000 1.125 97 K CB 0.004 32.431 32.500 -0.122 0.000 0.855 97 K HN 0.019 nan 8.250 nan 0.000 0.524 98 T N 4.724 119.174 114.554 -0.175 0.000 2.792 98 T HA 0.040 4.393 4.350 0.006 0.000 0.286 98 T C -1.886 172.817 174.700 0.006 0.000 0.970 98 T CA -0.795 61.248 62.100 -0.095 0.000 1.187 98 T CB 0.325 69.140 68.868 -0.087 0.000 0.915 98 T HN 0.173 nan 8.240 nan 0.000 0.529 99 P HA 0.254 nan 4.420 nan 0.000 0.276 99 P C -0.189 177.199 177.300 0.147 0.000 1.261 99 P CA -0.871 62.273 63.100 0.073 0.000 0.800 99 P CB 0.836 32.566 31.700 0.050 0.000 1.066 100 K N 1.078 121.519 120.400 0.069 0.000 2.451 100 K HA 0.065 4.389 4.320 0.006 0.000 0.280 100 K C -0.710 175.944 176.600 0.090 0.000 1.020 100 K CA 0.181 56.484 56.287 0.026 0.000 1.008 100 K CB -0.258 32.233 32.500 -0.016 0.000 0.917 100 K HN 0.549 nan 8.250 nan 0.000 0.478 101 Y N 0.618 120.896 120.300 -0.037 0.000 2.625 101 Y HA 0.551 5.104 4.550 0.006 0.000 0.338 101 Y C -1.531 174.331 175.900 -0.064 0.000 1.123 101 Y CA -1.256 56.832 58.100 -0.020 0.000 1.046 101 Y CB 1.325 39.886 38.460 0.168 0.000 1.299 101 Y HN 0.382 nan 8.280 nan 0.000 0.464 102 K N 1.785 122.259 120.400 0.123 0.000 2.443 102 K HA 0.529 4.853 4.320 0.006 0.000 0.251 102 K C -1.879 174.957 176.600 0.393 0.000 0.972 102 K CA -0.872 55.434 56.287 0.032 0.000 0.833 102 K CB 2.790 35.292 32.500 0.004 0.000 1.317 102 K HN 0.680 nan 8.250 nan 0.000 0.441 103 F N 1.858 121.914 119.950 0.176 0.000 2.427 103 F HA 0.381 4.911 4.527 0.006 0.000 0.346 103 F C 0.281 176.117 175.800 0.060 0.000 1.120 103 F CA -1.212 56.865 58.000 0.128 0.000 1.033 103 F CB 1.787 40.819 39.000 0.054 0.000 1.126 103 F HN 0.136 nan 8.300 nan 0.000 0.462 104 V N 1.560 121.623 119.914 0.249 0.000 2.823 104 V HA 0.601 4.725 4.120 0.006 0.000 0.312 104 V C -0.817 175.349 176.094 0.121 0.000 1.072 104 V CA -1.184 61.197 62.300 0.136 0.000 0.937 104 V CB 1.953 33.825 31.823 0.082 0.000 1.013 104 V HN 0.861 nan 8.190 nan 0.000 0.430 105 R N 3.020 123.588 120.500 0.113 0.000 2.198 105 R HA 0.584 4.927 4.340 0.006 0.000 0.339 105 R C -0.814 175.612 176.300 0.210 0.000 1.020 105 R CA -0.694 55.510 56.100 0.174 0.000 0.864 105 R CB 1.053 31.405 30.300 0.087 0.000 1.105 105 R HN 0.832 nan 8.270 nan 0.000 0.463 106 I N 3.018 123.737 120.570 0.248 0.000 2.696 106 I HA 0.006 4.179 4.170 0.006 0.000 0.284 106 I C 0.156 176.363 176.117 0.150 0.000 1.129 106 I CA 0.368 61.734 61.300 0.110 0.000 1.410 106 I CB 1.223 39.203 38.000 -0.033 0.000 1.399 106 I HN 0.575 nan 8.210 nan 0.000 0.579 107 Q N 6.760 126.624 119.800 0.107 0.000 2.221 107 Q HA 0.415 4.758 4.340 0.006 0.000 0.242 107 Q C -2.237 173.815 176.000 0.086 0.000 0.940 107 Q CA -1.881 53.996 55.803 0.123 0.000 0.896 107 Q CB 0.463 29.265 28.738 0.107 0.000 1.226 107 Q HN 0.343 nan 8.270 nan 0.000 0.463 108 P HA 0.010 nan 4.420 nan 0.000 0.267 108 P C 0.620 177.930 177.300 0.017 0.000 1.200 108 P CA 1.066 64.187 63.100 0.034 0.000 0.772 108 P CB 0.369 32.068 31.700 -0.001 0.000 0.855 109 G N 0.927 109.718 108.800 -0.015 0.000 2.284 109 G HA2 -0.256 3.708 3.960 0.006 0.000 0.247 109 G HA3 -0.256 3.708 3.960 0.006 0.000 0.247 109 G C 0.172 175.064 174.900 -0.013 0.000 1.012 109 G CA -0.235 44.849 45.100 -0.027 0.000 0.618 109 G HN 0.590 nan 8.290 nan 0.000 0.521 110 Q N 1.393 121.204 119.800 0.017 0.000 2.354 110 Q HA 0.503 4.846 4.340 0.006 0.000 0.244 110 Q C 0.722 176.747 176.000 0.042 0.000 0.969 110 Q CA 0.668 56.494 55.803 0.038 0.000 0.885 110 Q CB 0.915 29.686 28.738 0.054 0.000 1.241 110 Q HN 0.568 nan 8.270 nan 0.000 0.461 111 T N -1.165 113.406 114.554 0.028 0.000 2.952 111 T HA 0.790 5.144 4.350 0.006 0.000 0.286 111 T C -0.517 174.237 174.700 0.089 0.000 1.024 111 T CA -0.726 61.332 62.100 -0.069 0.000 1.029 111 T CB 0.779 69.564 68.868 -0.139 0.000 1.094 111 T HN 0.526 nan 8.240 nan 0.000 0.515 112 F N -2.226 117.641 119.950 -0.140 0.000 2.741 112 F HA 0.719 5.250 4.527 0.006 0.000 0.311 112 F C -0.953 174.682 175.800 -0.275 0.000 1.149 112 F CA -1.300 56.601 58.000 -0.165 0.000 0.930 112 F CB 0.874 39.782 39.000 -0.154 0.000 1.312 112 F HN 0.570 nan 8.300 nan 0.000 0.450 113 S N 1.022 116.565 115.700 -0.261 0.000 2.554 113 S HA 0.709 5.183 4.470 0.006 0.000 0.278 113 S C -0.738 173.598 174.600 -0.440 0.000 1.242 113 S CA -0.703 57.176 58.200 -0.535 0.000 1.051 113 S CB 1.674 64.389 63.200 -0.807 0.000 0.986 113 S HN 0.539 nan 8.310 nan 0.000 0.502 114 V N 3.693 123.342 119.914 -0.440 0.000 2.417 114 V HA 0.360 4.484 4.120 0.006 0.000 0.291 114 V C -0.559 175.416 176.094 -0.199 0.000 1.024 114 V CA -0.713 61.428 62.300 -0.265 0.000 0.861 114 V CB 1.408 32.832 31.823 -0.665 0.000 0.985 114 V HN 0.693 nan 8.190 nan 0.000 0.436 115 L N 5.694 127.038 121.223 0.201 0.000 2.288 115 L HA 0.693 5.037 4.340 0.006 0.000 0.283 115 L C 0.672 177.616 176.870 0.123 0.000 1.072 115 L CA -0.027 54.921 54.840 0.179 0.000 0.862 115 L CB 0.543 42.764 42.059 0.269 0.000 1.245 115 L HN 0.748 nan 8.230 nan 0.000 0.432 116 A N 4.673 127.532 122.820 0.065 0.000 2.454 116 A HA 0.490 4.813 4.320 0.006 0.000 0.260 116 A C -0.225 177.417 177.584 0.096 0.000 1.106 116 A CA -0.179 51.922 52.037 0.107 0.000 0.780 116 A CB -0.252 18.840 19.000 0.154 0.000 1.044 116 A HN 0.791 nan 8.150 nan 0.000 0.498 117 C N 1.390 120.651 119.300 -0.065 0.000 2.712 117 C HA 0.762 5.225 4.460 0.006 0.000 0.308 117 C C -0.974 173.774 174.990 -0.404 0.000 1.201 117 C CA -0.637 58.345 59.018 -0.059 0.000 1.554 117 C CB 0.796 28.533 27.740 -0.004 0.000 2.117 117 C HN 0.801 nan 8.230 nan 0.000 0.480 118 Y N 0.536 120.897 120.300 0.101 0.000 2.457 118 Y HA 0.340 4.893 4.550 0.005 0.000 0.343 118 Y C 0.585 176.524 175.900 0.065 0.000 0.994 118 Y CA -0.605 57.547 58.100 0.088 0.000 1.031 118 Y CB 0.992 39.503 38.460 0.085 0.000 1.246 118 Y HN 0.906 nan 8.280 nan 0.000 0.449 119 N N 1.146 119.943 118.700 0.162 0.000 2.708 119 N HA -0.228 4.515 4.740 0.006 0.000 0.249 119 N C 0.948 176.502 175.510 0.072 0.000 1.097 119 N CA 1.028 54.140 53.050 0.103 0.000 0.710 119 N CB -0.953 37.599 38.487 0.108 0.000 1.032 119 N HN 1.231 nan 8.380 nan 0.000 0.551 120 G N -2.041 106.792 108.800 0.055 0.000 2.168 120 G HA2 -0.342 3.621 3.960 0.006 0.000 0.263 120 G HA3 -0.342 3.621 3.960 0.006 0.000 0.263 120 G C -0.076 174.865 174.900 0.068 0.000 0.977 120 G CA 0.489 45.617 45.100 0.046 0.000 0.659 120 G HN 0.563 nan 8.290 nan 0.000 0.533 121 S N 1.725 117.482 115.700 0.094 0.000 2.474 121 S HA 0.578 5.052 4.470 0.006 0.000 0.321 121 S C -2.383 172.294 174.600 0.128 0.000 1.080 121 S CA -1.130 57.132 58.200 0.104 0.000 1.106 121 S CB 2.344 65.608 63.200 0.107 0.000 0.984 121 S HN 0.153 nan 8.310 nan 0.000 0.464 122 P HA 0.072 nan 4.420 nan 0.000 0.264 122 P C 0.451 177.838 177.300 0.146 0.000 1.193 122 P CA 0.095 63.267 63.100 0.121 0.000 0.763 122 P CB 0.604 32.362 31.700 0.097 0.000 0.810 123 S N 1.884 117.698 115.700 0.190 0.000 2.575 123 S HA 0.442 4.916 4.470 0.006 0.000 0.230 123 S C 0.744 175.436 174.600 0.153 0.000 1.062 123 S CA 0.259 58.570 58.200 0.185 0.000 0.913 123 S CB 0.142 63.497 63.200 0.258 0.000 0.837 123 S HN 0.557 nan 8.310 nan 0.000 0.487 124 G N 0.224 109.122 108.800 0.164 0.000 2.646 124 G HA2 0.570 4.533 3.960 0.006 0.000 0.291 124 G HA3 0.570 4.533 3.960 0.006 0.000 0.291 124 G C -2.195 172.785 174.900 0.133 0.000 1.445 124 G CA -0.390 44.800 45.100 0.150 0.000 0.814 124 G HN 0.625 nan 8.290 nan 0.000 0.495 125 V N 1.212 121.200 119.914 0.123 0.000 2.686 125 V HA 0.903 5.027 4.120 0.006 0.000 0.306 125 V C -1.492 174.638 176.094 0.060 0.000 1.065 125 V CA -0.764 61.557 62.300 0.035 0.000 0.894 125 V CB 1.291 33.160 31.823 0.077 0.000 1.004 125 V HN 1.298 nan 8.190 nan 0.000 0.424 126 Y N 2.800 123.043 120.300 -0.095 0.000 2.638 126 Y HA 0.795 5.349 4.550 0.006 0.000 0.335 126 Y C -0.900 174.860 175.900 -0.235 0.000 1.155 126 Y CA -1.285 56.717 58.100 -0.163 0.000 1.046 126 Y CB 1.503 39.853 38.460 -0.183 0.000 1.303 126 Y HN 0.566 nan 8.280 nan 0.000 0.460 127 Q N 0.958 120.692 119.800 -0.109 0.000 2.230 127 Q HA 0.680 5.024 4.340 0.006 0.000 0.253 127 Q C -1.576 174.249 176.000 -0.292 0.000 0.919 127 Q CA -0.125 55.508 55.803 -0.283 0.000 0.908 127 Q CB 1.570 30.130 28.738 -0.296 0.000 1.245 127 Q HN 0.894 nan 8.270 nan 0.000 0.437 128 C N 2.268 121.244 119.300 -0.540 0.000 2.802 128 C HA 0.952 5.416 4.460 0.006 0.000 0.307 128 C C -0.788 173.777 174.990 -0.708 0.000 1.222 128 C CA -0.508 58.137 59.018 -0.621 0.000 1.580 128 C CB 1.584 28.773 27.740 -0.917 0.000 2.119 128 C HN 0.917 nan 8.230 nan 0.000 0.479 129 A N 2.963 125.495 122.820 -0.480 0.000 2.317 129 A HA 0.723 5.046 4.320 0.006 0.000 0.327 129 A C -0.383 177.057 177.584 -0.240 0.000 1.178 129 A CA -0.442 51.387 52.037 -0.347 0.000 0.817 129 A CB 0.702 19.557 19.000 -0.241 0.000 1.189 129 A HN 0.911 nan 8.150 nan 0.000 0.489 130 M N 3.460 123.011 119.600 -0.081 0.000 2.307 130 M HA 0.176 4.660 4.480 0.006 0.000 0.346 130 M C 0.347 176.624 176.300 -0.038 0.000 1.552 130 M CA 0.056 55.364 55.300 0.012 0.000 1.116 130 M CB -0.193 32.433 32.600 0.043 0.000 1.889 130 M HN 0.614 nan 8.290 nan 0.000 0.460 131 R N 5.911 126.391 120.500 -0.032 0.000 2.679 131 R HA 0.228 4.571 4.340 0.006 0.000 0.269 131 R C -1.742 174.495 176.300 -0.104 0.000 1.076 131 R CA -1.902 54.162 56.100 -0.059 0.000 1.160 131 R CB -0.755 29.524 30.300 -0.034 0.000 1.054 131 R HN 0.460 nan 8.270 nan 0.000 0.507 132 P HA -0.171 nan 4.420 nan 0.000 0.217 132 P C 0.581 177.676 177.300 -0.342 0.000 1.151 132 P CA 1.471 64.461 63.100 -0.183 0.000 0.849 132 P CB 0.117 31.757 31.700 -0.099 0.000 0.787 133 N N -1.762 116.827 118.700 -0.185 0.000 2.370 133 N HA -0.121 4.623 4.740 0.006 0.000 0.198 133 N C 0.069 175.627 175.510 0.079 0.000 1.156 133 N CA 0.081 53.077 53.050 -0.090 0.000 0.839 133 N CB -1.285 37.240 38.487 0.064 0.000 0.989 133 N HN 0.271 nan 8.380 nan 0.000 0.468 134 H N -2.119 117.073 119.070 0.204 0.000 3.237 134 H HA -0.153 4.407 4.556 0.006 0.000 0.231 134 H C -0.182 175.393 175.328 0.412 0.000 1.148 134 H CA 1.287 57.514 56.048 0.297 0.000 1.155 134 H CB -2.584 27.374 29.762 0.326 0.000 1.210 134 H HN 0.643 nan 8.280 nan 0.000 0.317 135 T N -0.811 113.960 114.554 0.362 0.000 2.936 135 T HA 0.720 5.073 4.350 0.006 0.000 0.282 135 T C 0.814 175.613 174.700 0.164 0.000 1.003 135 T CA -0.530 61.731 62.100 0.269 0.000 1.005 135 T CB 2.727 71.690 68.868 0.159 0.000 1.097 135 T HN 0.394 nan 8.240 nan 0.000 0.532 136 I N -2.014 118.655 120.570 0.165 0.000 2.689 136 I HA 0.601 4.775 4.170 0.006 0.000 0.299 136 I C -0.685 175.518 176.117 0.144 0.000 1.059 136 I CA -1.387 59.967 61.300 0.090 0.000 1.055 136 I CB 2.281 40.292 38.000 0.018 0.000 1.243 136 I HN 0.521 nan 8.210 nan 0.000 0.425 137 K N 4.502 124.936 120.400 0.056 0.000 2.265 137 K HA 0.397 4.720 4.320 0.006 0.000 0.242 137 K C 0.302 176.955 176.600 0.088 0.000 1.137 137 K CA -0.315 56.012 56.287 0.066 0.000 1.082 137 K CB 0.969 33.449 32.500 -0.034 0.000 1.731 137 K HN 0.892 nan 8.250 nan 0.000 0.392 138 G N 0.221 109.227 108.800 0.342 0.000 2.525 138 G HA2 0.147 4.110 3.960 0.006 0.000 0.287 138 G HA3 0.147 4.110 3.960 0.006 0.000 0.287 138 G C -0.786 173.986 174.900 -0.213 0.000 1.350 138 G CA -0.450 44.646 45.100 -0.007 0.000 1.039 138 G HN 0.300 nan 8.290 nan 0.000 0.513 139 S N -0.692 114.597 115.700 -0.685 0.000 2.774 139 S HA 0.686 5.160 4.470 0.006 0.000 0.297 139 S C -1.436 172.831 174.600 -0.555 0.000 1.143 139 S CA -0.728 57.186 58.200 -0.476 0.000 1.090 139 S CB -0.185 62.681 63.200 -0.557 0.000 1.019 139 S HN 0.326 nan 8.310 nan 0.000 0.482 140 F N 3.946 123.833 119.950 -0.105 0.000 2.569 140 F HA 0.591 5.122 4.527 0.006 0.000 0.312 140 F C -0.150 175.752 175.800 0.170 0.000 1.109 140 F CA -0.873 57.103 58.000 -0.041 0.000 0.919 140 F CB 1.749 40.502 39.000 -0.411 0.000 1.211 140 F HN 0.324 nan 8.300 nan 0.000 0.446 141 L N 1.061 122.609 121.223 0.542 0.000 2.260 141 L HA 0.489 4.833 4.340 0.006 0.000 0.265 141 L C -0.303 176.844 176.870 0.461 0.000 1.015 141 L CA -1.234 53.846 54.840 0.400 0.000 0.826 141 L CB 1.287 43.470 42.059 0.206 0.000 1.373 141 L HN 0.522 nan 8.230 nan 0.000 0.450 142 N N 0.165 119.050 118.700 0.308 0.000 2.412 142 N HA 0.232 4.976 4.740 0.006 0.000 0.254 142 N C 0.676 176.398 175.510 0.352 0.000 1.232 142 N CA 1.044 54.250 53.050 0.260 0.000 0.880 142 N CB 0.365 38.950 38.487 0.163 0.000 1.076 142 N HN 0.891 nan 8.380 nan 0.000 0.458 143 G N 0.196 109.153 108.800 0.261 0.000 2.157 143 G HA2 -0.322 3.641 3.960 0.006 0.000 0.239 143 G HA3 -0.322 3.641 3.960 0.006 0.000 0.239 143 G C 0.829 175.765 174.900 0.061 0.000 0.982 143 G CA 0.408 45.647 45.100 0.231 0.000 0.650 143 G HN 0.663 nan 8.290 nan 0.000 0.527 144 S N -1.246 114.455 115.700 0.001 0.000 2.501 144 S HA 0.237 4.711 4.470 0.006 0.000 0.220 144 S C 1.375 175.946 174.600 -0.048 0.000 0.997 144 S CA 0.591 58.653 58.200 -0.230 0.000 0.919 144 S CB -0.084 63.131 63.200 0.025 0.000 0.778 144 S HN 0.868 nan 8.310 nan 0.000 0.523 145 C N 2.648 121.949 119.300 0.002 0.000 2.502 145 C HA 0.476 4.940 4.460 0.006 0.000 0.404 145 C C 1.961 176.846 174.990 -0.176 0.000 1.409 145 C CA 0.889 59.837 59.018 -0.116 0.000 1.648 145 C CB -0.844 26.837 27.740 -0.099 0.000 2.571 145 C HN 0.967 nan 8.230 nan 0.000 0.601 146 G N 3.025 111.669 108.800 -0.261 0.000 2.217 146 G HA2 -0.226 3.738 3.960 0.006 0.000 0.246 146 G HA3 -0.226 3.738 3.960 0.006 0.000 0.246 146 G C 0.273 175.106 174.900 -0.111 0.000 0.990 146 G CA 0.239 45.198 45.100 -0.235 0.000 0.627 146 G HN 0.799 nan 8.290 nan 0.000 0.522 147 S N 0.335 116.021 115.700 -0.024 0.000 2.552 147 S HA 0.442 4.916 4.470 0.006 0.000 0.289 147 S C 0.733 175.440 174.600 0.178 0.000 1.304 147 S CA 0.277 58.539 58.200 0.103 0.000 1.063 147 S CB 1.560 64.903 63.200 0.239 0.000 0.848 147 S HN 1.615 nan 8.310 nan 0.000 0.499 148 V N 1.038 121.084 119.914 0.220 0.000 2.850 148 V HA 1.002 5.126 4.120 0.006 0.000 0.315 148 V C 0.440 176.843 176.094 0.515 0.000 1.064 148 V CA -0.772 61.709 62.300 0.302 0.000 0.979 148 V CB 1.401 33.352 31.823 0.213 0.000 1.039 148 V HN 0.805 nan 8.190 nan 0.000 0.452 149 G N 2.299 111.417 108.800 0.530 0.000 2.417 149 G HA2 0.846 4.809 3.960 0.006 0.000 0.334 149 G HA3 0.846 4.809 3.960 0.006 0.000 0.334 149 G C -1.199 173.962 174.900 0.435 0.000 1.150 149 G CA -0.625 44.759 45.100 0.473 0.000 0.923 149 G HN 1.640 nan 8.290 nan 0.000 0.485 150 F N -0.920 119.129 119.950 0.164 0.000 2.744 150 F HA 0.573 5.104 4.527 0.006 0.000 0.311 150 F C -1.226 174.577 175.800 0.004 0.000 1.144 150 F CA -1.526 56.461 58.000 -0.022 0.000 0.938 150 F CB 1.228 40.105 39.000 -0.205 0.000 1.292 150 F HN 0.347 nan 8.300 nan 0.000 0.444 151 N N 1.505 120.150 118.700 -0.091 0.000 2.362 151 N HA 0.684 5.427 4.740 0.006 0.000 0.299 151 N C -1.517 173.630 175.510 -0.605 0.000 1.170 151 N CA -0.584 52.218 53.050 -0.414 0.000 0.825 151 N CB 2.887 41.210 38.487 -0.274 0.000 1.299 151 N HN 0.638 nan 8.380 nan 0.000 0.502 152 I N 0.810 120.565 120.570 -1.359 0.000 2.436 152 I HA 0.258 4.431 4.170 0.006 0.000 0.289 152 I C -1.027 174.700 176.117 -0.650 0.000 1.010 152 I CA -0.745 60.083 61.300 -0.786 0.000 1.098 152 I CB 1.593 39.306 38.000 -0.480 0.000 1.266 152 I HN 0.400 nan 8.210 nan 0.000 0.434 153 D N 6.277 126.440 120.400 -0.395 0.000 2.420 153 D HA 0.493 5.136 4.640 0.006 0.000 0.255 153 D C -0.332 175.739 176.300 -0.382 0.000 1.185 153 D CA -0.413 53.312 54.000 -0.459 0.000 0.904 153 D CB 0.704 41.262 40.800 -0.404 0.000 1.102 153 D HN 0.564 nan 8.370 nan 0.000 0.534 154 Y N 1.078 121.387 120.300 0.016 0.000 2.801 154 Y HA -0.455 4.099 4.550 0.006 0.000 0.472 154 Y C 1.555 177.457 175.900 0.003 0.000 1.136 154 Y CA 1.522 59.635 58.100 0.022 0.000 2.759 154 Y CB -1.066 37.404 38.460 0.017 0.000 1.150 154 Y HN 0.532 nan 8.280 nan 0.000 0.614 155 D N 0.008 120.515 120.400 0.177 0.000 2.469 155 D HA 0.178 4.822 4.640 0.006 0.000 0.215 155 D C -0.240 176.073 176.300 0.022 0.000 1.154 155 D CA 0.576 54.621 54.000 0.074 0.000 0.832 155 D CB 0.006 40.846 40.800 0.066 0.000 1.008 155 D HN 0.335 nan 8.370 nan 0.000 0.506 156 C N 1.657 120.958 119.300 0.003 0.000 2.273 156 C HA 0.566 5.030 4.460 0.006 0.000 0.328 156 C C 0.073 174.990 174.990 -0.121 0.000 1.275 156 C CA -0.413 58.582 59.018 -0.038 0.000 1.704 156 C CB 0.100 27.829 27.740 -0.018 0.000 2.326 156 C HN 0.105 nan 8.230 nan 0.000 0.517 157 V N 7.122 126.953 119.914 -0.138 0.000 2.408 157 V HA 0.253 4.376 4.120 0.006 0.000 0.267 157 V C 0.576 176.494 176.094 -0.293 0.000 1.047 157 V CA 0.304 62.408 62.300 -0.327 0.000 0.937 157 V CB 1.241 32.702 31.823 -0.604 0.000 0.999 157 V HN 0.961 nan 8.190 nan 0.000 0.472 158 S N 6.014 121.559 115.700 -0.259 0.000 2.464 158 S HA 0.513 4.987 4.470 0.006 0.000 0.313 158 S C -0.335 174.218 174.600 -0.078 0.000 1.078 158 S CA -0.345 57.793 58.200 -0.103 0.000 1.096 158 S CB -0.217 62.931 63.200 -0.088 0.000 1.032 158 S HN 0.451 nan 8.310 nan 0.000 0.498 159 F N 1.855 121.922 119.950 0.194 0.000 2.456 159 F HA 0.201 4.732 4.527 0.006 0.000 0.358 159 F C 1.575 177.397 175.800 0.037 0.000 1.095 159 F CA -0.764 57.311 58.000 0.125 0.000 1.216 159 F CB 0.446 39.490 39.000 0.074 0.000 1.125 159 F HN 0.698 nan 8.300 nan 0.000 0.549 160 C N 1.424 120.808 119.300 0.140 0.000 3.931 160 C HA 0.409 4.872 4.460 0.006 0.000 0.378 160 C C -0.458 174.562 174.990 0.051 0.000 1.554 160 C CA -0.712 58.323 59.018 0.027 0.000 1.926 160 C CB -1.062 26.615 27.740 -0.104 0.000 2.837 160 C HN 0.705 nan 8.230 nan 0.000 0.701 161 Y N 1.332 121.541 120.300 -0.151 0.000 2.504 161 Y HA 0.707 5.261 4.550 0.006 0.000 0.344 161 Y C -0.999 174.887 175.900 -0.023 0.000 1.023 161 Y CA -1.036 57.005 58.100 -0.098 0.000 1.020 161 Y CB 1.617 39.866 38.460 -0.352 0.000 1.282 161 Y HN 0.287 nan 8.280 nan 0.000 0.454 162 M N 5.661 124.887 119.600 -0.623 0.000 2.326 162 M HA 0.348 4.832 4.480 0.006 0.000 0.306 162 M C -1.930 173.913 176.300 -0.762 0.000 1.054 162 M CA -0.785 54.212 55.300 -0.504 0.000 0.922 162 M CB 1.138 33.523 32.600 -0.358 0.000 1.632 162 M HN 0.927 nan 8.290 nan 0.000 0.436 163 H N 3.084 121.833 119.070 -0.536 0.000 2.646 163 H HA 0.307 4.867 4.556 0.006 0.000 0.325 163 H C -0.289 174.853 175.328 -0.311 0.000 1.075 163 H CA 0.871 56.677 56.048 -0.404 0.000 1.421 163 H CB 0.598 30.098 29.762 -0.437 0.000 1.461 163 H HN 0.730 nan 8.280 nan 0.000 0.525 164 H N 4.188 122.792 119.070 -0.777 0.000 2.521 164 H HA 0.162 4.722 4.556 0.006 0.000 0.267 164 H C 0.138 175.288 175.328 -0.297 0.000 0.963 164 H CA 0.373 56.201 56.048 -0.366 0.000 1.175 164 H CB 0.739 30.440 29.762 -0.101 0.000 1.450 164 H HN 0.528 nan 8.280 nan 0.000 0.472 165 M N 0.281 119.725 119.600 -0.261 0.000 2.569 165 M HA 0.403 4.886 4.480 0.006 0.000 0.279 165 M C -1.191 175.210 176.300 0.168 0.000 1.253 165 M CA -0.754 54.524 55.300 -0.037 0.000 0.867 165 M CB 3.256 35.899 32.600 0.071 0.000 1.727 165 M HN -0.085 nan 8.290 nan 0.000 0.467 166 E N 1.392 121.709 120.200 0.195 0.000 2.191 166 E HA 0.718 5.071 4.350 0.006 0.000 0.278 166 E C -1.612 175.000 176.600 0.019 0.000 0.972 166 E CA -0.619 55.897 56.400 0.194 0.000 0.804 166 E CB 1.834 31.682 29.700 0.247 0.000 1.110 166 E HN 0.674 nan 8.360 nan 0.000 0.394 167 L N 4.922 126.101 121.223 -0.074 0.000 2.448 167 L HA 0.340 4.684 4.340 0.006 0.000 0.258 167 L C -1.591 175.245 176.870 -0.058 0.000 1.104 167 L CA -1.942 52.841 54.840 -0.096 0.000 0.800 167 L CB 0.521 42.475 42.059 -0.176 0.000 1.241 167 L HN 0.561 nan 8.230 nan 0.000 0.472 168 P HA -0.170 nan 4.420 nan 0.000 0.217 168 P C 1.128 178.416 177.300 -0.021 0.000 1.148 168 P CA 1.411 64.502 63.100 -0.015 0.000 0.834 168 P CB -0.056 31.643 31.700 -0.002 0.000 0.783 169 T N -5.828 108.706 114.554 -0.034 0.000 3.129 169 T HA 0.335 4.688 4.350 0.006 0.000 0.251 169 T C 1.471 176.136 174.700 -0.059 0.000 1.117 169 T CA 0.438 62.517 62.100 -0.035 0.000 1.034 169 T CB -0.669 68.183 68.868 -0.026 0.000 0.968 169 T HN 0.252 nan 8.240 nan 0.000 0.526 170 G N 0.924 109.671 108.800 -0.089 0.000 2.157 170 G HA2 -0.223 3.740 3.960 0.006 0.000 0.248 170 G HA3 -0.223 3.740 3.960 0.006 0.000 0.248 170 G C 0.152 174.855 174.900 -0.328 0.000 0.979 170 G CA 0.076 45.099 45.100 -0.129 0.000 0.650 170 G HN 1.339 nan 8.290 nan 0.000 0.529 171 V N -2.452 117.275 119.914 -0.312 0.000 3.134 171 V HA 0.912 5.035 4.120 0.006 0.000 0.313 171 V C 0.263 176.064 176.094 -0.489 0.000 1.069 171 V CA -1.143 60.928 62.300 -0.381 0.000 1.048 171 V CB 1.275 33.023 31.823 -0.124 0.000 1.119 171 V HN 0.342 nan 8.190 nan 0.000 0.461 172 H N 0.477 119.647 119.070 0.167 0.000 2.569 172 H HA 0.891 5.450 4.556 0.006 0.000 0.357 172 H C -0.026 175.470 175.328 0.280 0.000 1.153 172 H CA 0.188 56.411 56.048 0.291 0.000 1.193 172 H CB 1.869 31.898 29.762 0.444 0.000 1.602 172 H HN 1.172 nan 8.280 nan 0.000 0.523 173 A N 1.460 124.538 122.820 0.429 0.000 2.454 173 A HA 0.877 5.200 4.320 0.006 0.000 0.302 173 A C -0.214 177.673 177.584 0.505 0.000 1.079 173 A CA -0.010 52.277 52.037 0.417 0.000 0.731 173 A CB 1.654 20.670 19.000 0.026 0.000 1.299 173 A HN 0.898 nan 8.150 nan 0.000 0.413 174 G N -0.753 108.308 108.800 0.434 0.000 2.494 174 G HA2 0.723 4.687 3.960 0.006 0.000 0.308 174 G HA3 0.723 4.687 3.960 0.006 0.000 0.308 174 G C -0.522 174.016 174.900 -0.603 0.000 1.263 174 G CA 0.413 45.344 45.100 -0.282 0.000 0.840 174 G HN 1.653 nan 8.290 nan 0.000 0.479 175 T N -1.599 112.474 114.554 -0.802 0.000 2.907 175 T HA 0.648 5.001 4.350 0.006 0.000 0.290 175 T C -0.369 174.045 174.700 -0.478 0.000 1.066 175 T CA 0.013 61.648 62.100 -0.775 0.000 1.012 175 T CB 1.918 70.233 68.868 -0.923 0.000 1.184 175 T HN 0.835 nan 8.240 nan 0.000 0.522 176 D N 0.443 120.480 120.400 -0.605 0.000 2.380 176 D HA 0.099 4.742 4.640 0.006 0.000 0.254 176 D C 0.968 177.033 176.300 -0.391 0.000 1.288 176 D CA -0.941 52.843 54.000 -0.362 0.000 1.008 176 D CB 0.177 40.762 40.800 -0.358 0.000 1.099 176 D HN 0.299 nan 8.370 nan 0.000 0.537 177 L N -0.335 120.617 121.223 -0.452 0.000 2.627 177 L HA 0.092 4.436 4.340 0.006 0.000 0.232 177 L C 1.057 177.565 176.870 -0.603 0.000 1.150 177 L CA 0.819 55.182 54.840 -0.794 0.000 0.917 177 L CB -1.124 39.958 42.059 -1.628 0.000 1.104 177 L HN 0.514 nan 8.230 nan 0.000 0.445 178 E N -0.678 119.337 120.200 -0.309 0.000 2.498 178 E HA 0.179 4.532 4.350 0.006 0.000 0.203 178 E C 1.268 177.772 176.600 -0.160 0.000 1.013 178 E CA 0.470 56.783 56.400 -0.146 0.000 0.927 178 E CB 0.656 30.314 29.700 -0.070 0.000 1.012 178 E HN 0.446 nan 8.360 nan 0.000 0.482 179 G N 2.453 111.105 108.800 -0.247 0.000 2.157 179 G HA2 -0.273 3.690 3.960 0.006 0.000 0.248 179 G HA3 -0.273 3.690 3.960 0.006 0.000 0.248 179 G C 0.037 174.764 174.900 -0.288 0.000 0.979 179 G CA -0.116 44.830 45.100 -0.256 0.000 0.650 179 G HN 0.108 nan 8.290 nan 0.000 0.529 180 K N 0.304 120.528 120.400 -0.294 0.000 2.248 180 K HA 0.476 4.800 4.320 0.006 0.000 0.281 180 K C 0.018 176.398 176.600 -0.367 0.000 1.054 180 K CA -0.728 55.411 56.287 -0.246 0.000 0.903 180 K CB 0.872 33.250 32.500 -0.203 0.000 1.077 180 K HN 0.090 nan 8.250 nan 0.000 0.474 181 F N 2.037 121.808 119.950 -0.298 0.000 2.602 181 F HA -0.073 4.458 4.527 0.005 0.000 0.367 181 F C 0.554 176.209 175.800 -0.241 0.000 1.126 181 F CA 0.434 58.293 58.000 -0.234 0.000 1.321 181 F CB 0.208 39.146 39.000 -0.103 0.000 1.094 181 F HN 0.392 nan 8.300 nan 0.000 0.594 182 Y N 2.323 122.748 120.300 0.208 0.000 2.402 182 Y HA 0.428 4.982 4.550 0.006 0.000 0.333 182 Y C 0.874 176.949 175.900 0.292 0.000 1.076 182 Y CA 0.393 58.631 58.100 0.230 0.000 1.299 182 Y CB 0.379 39.035 38.460 0.328 0.000 1.197 182 Y HN 0.884 nan 8.280 nan 0.000 0.517 183 G N 4.172 112.971 108.800 -0.002 0.000 2.757 183 G HA2 -0.188 3.776 3.960 0.006 0.000 0.638 183 G HA3 -0.188 3.776 3.960 0.006 0.000 0.638 183 G C -2.421 172.209 174.900 -0.450 0.000 1.344 183 G CA -0.809 44.085 45.100 -0.342 0.000 0.855 183 G HN 0.513 nan 8.290 nan 0.000 0.537 184 P HA 0.299 nan 4.420 nan 0.000 0.255 184 P C 0.007 176.971 177.300 -0.561 0.000 1.427 184 P CA 0.019 62.792 63.100 -0.545 0.000 0.863 184 P CB -0.310 31.124 31.700 -0.443 0.000 1.444 185 F N 0.926 120.756 119.950 -0.201 0.000 2.370 185 F HA 0.338 4.868 4.527 0.005 0.000 0.324 185 F C 1.227 176.492 175.800 -0.893 0.000 1.116 185 F CA -1.095 56.644 58.000 -0.435 0.000 1.123 185 F CB 0.494 39.294 39.000 -0.333 0.000 1.238 185 F HN -0.230 nan 8.300 nan 0.000 0.536 186 V N -1.637 117.944 119.914 -0.556 0.000 3.040 186 V HA 0.526 4.650 4.120 0.006 0.000 0.312 186 V C -0.952 174.917 176.094 -0.376 0.000 1.115 186 V CA -1.171 60.806 62.300 -0.537 0.000 0.998 186 V CB 1.968 33.678 31.823 -0.188 0.000 1.042 186 V HN 0.703 nan 8.190 nan 0.000 0.433 187 D N 2.249 122.597 120.400 -0.087 0.000 2.713 187 D HA 0.322 4.965 4.640 0.006 0.000 0.229 187 D C 0.235 176.675 176.300 0.234 0.000 1.136 187 D CA -0.222 53.904 54.000 0.210 0.000 1.010 187 D CB -0.237 40.819 40.800 0.427 0.000 1.084 187 D HN 0.886 nan 8.370 nan 0.000 0.495 188 R N -0.863 119.698 120.500 0.101 0.000 2.692 188 R HA 0.360 4.704 4.340 0.006 0.000 0.269 188 R C -1.012 175.299 176.300 0.017 0.000 1.030 188 R CA -0.977 55.166 56.100 0.072 0.000 0.882 188 R CB 0.843 31.186 30.300 0.071 0.000 1.250 188 R HN -0.017 nan 8.270 nan 0.000 0.465 189 Q N 1.827 121.628 119.800 0.001 0.000 2.300 189 Q HA 0.162 4.506 4.340 0.006 0.000 0.262 189 Q C -0.601 175.397 176.000 -0.002 0.000 1.109 189 Q CA 0.466 56.264 55.803 -0.007 0.000 0.905 189 Q CB 0.653 29.383 28.738 -0.015 0.000 1.280 189 Q HN 0.715 nan 8.270 nan 0.000 0.426 190 T N -1.355 113.201 114.554 0.003 0.000 2.693 190 T HA 0.647 5.001 4.350 0.006 0.000 0.278 190 T C 0.434 175.141 174.700 0.013 0.000 0.994 190 T CA -0.280 61.824 62.100 0.007 0.000 1.033 190 T CB 0.962 69.835 68.868 0.009 0.000 1.342 190 T HN 0.304 nan 8.240 nan 0.000 0.538 191 A N 0.059 122.889 122.820 0.017 0.000 2.251 191 A HA 0.214 4.538 4.320 0.006 0.000 0.209 191 A C 1.181 178.789 177.584 0.040 0.000 1.187 191 A CA -0.057 51.993 52.037 0.022 0.000 0.823 191 A CB -1.143 17.868 19.000 0.018 0.000 0.846 191 A HN 0.837 nan 8.150 nan 0.000 0.486 192 Q N -0.075 119.759 119.800 0.056 0.000 2.304 192 Q HA 0.336 4.679 4.340 0.006 0.000 0.315 192 Q C -0.142 175.932 176.000 0.124 0.000 1.075 192 Q CA 0.604 56.475 55.803 0.113 0.000 0.988 192 Q CB 0.189 29.027 28.738 0.167 0.000 1.146 192 Q HN 0.406 nan 8.270 nan 0.000 0.383 193 A N 2.397 125.321 122.820 0.172 0.000 2.469 193 A HA 0.772 5.096 4.320 0.006 0.000 0.299 193 A C -0.864 176.886 177.584 0.278 0.000 1.098 193 A CA -0.509 51.615 52.037 0.146 0.000 0.737 193 A CB 1.592 20.645 19.000 0.088 0.000 1.312 193 A HN 1.034 nan 8.150 nan 0.000 0.414 194 A N 0.570 123.514 122.820 0.207 0.000 2.488 194 A HA 0.520 4.844 4.320 0.006 0.000 0.249 194 A C 0.980 178.689 177.584 0.209 0.000 1.083 194 A CA 0.455 52.668 52.037 0.293 0.000 0.768 194 A CB -0.507 18.587 19.000 0.158 0.000 1.017 194 A HN 1.960 nan 8.150 nan 0.000 0.496 195 G N 1.411 110.340 108.800 0.216 0.000 2.716 195 G HA2 0.410 4.374 3.960 0.006 0.000 0.251 195 G HA3 0.410 4.374 3.960 0.006 0.000 0.251 195 G C 0.585 175.539 174.900 0.090 0.000 1.224 195 G CA 0.350 45.521 45.100 0.118 0.000 0.891 195 G HN 1.292 nan 8.290 nan 0.000 0.561 196 T N -1.468 113.120 114.554 0.057 0.000 2.918 196 T HA 0.360 4.714 4.350 0.006 0.000 0.302 196 T C -0.283 174.434 174.700 0.027 0.000 1.045 196 T CA -0.423 61.699 62.100 0.037 0.000 1.114 196 T CB 1.627 70.510 68.868 0.026 0.000 0.965 196 T HN 0.417 nan 8.240 nan 0.000 0.540 197 D N -0.009 120.398 120.400 0.012 0.000 2.384 197 D HA 0.643 5.287 4.640 0.006 0.000 0.250 197 D C -0.065 176.222 176.300 -0.022 0.000 1.029 197 D CA -0.266 53.728 54.000 -0.009 0.000 0.990 197 D CB 2.055 42.845 40.800 -0.017 0.000 1.175 197 D HN 0.917 nan 8.370 nan 0.000 0.532 198 T N -2.126 112.401 114.554 -0.045 0.000 2.887 198 T HA 0.563 4.917 4.350 0.006 0.000 0.292 198 T C -0.459 174.158 174.700 -0.137 0.000 1.087 198 T CA -0.695 61.368 62.100 -0.062 0.000 1.009 198 T CB 1.126 69.982 68.868 -0.021 0.000 1.203 198 T HN 0.166 nan 8.240 nan 0.000 0.518 199 T N 2.092 116.494 114.554 -0.252 0.000 2.897 199 T HA 0.403 4.757 4.350 0.006 0.000 0.294 199 T C 0.391 174.870 174.700 -0.368 0.000 1.004 199 T CA -0.331 61.501 62.100 -0.447 0.000 1.106 199 T CB -0.039 68.238 68.868 -0.985 0.000 0.949 199 T HN 0.525 nan 8.240 nan 0.000 0.520 200 I N 3.885 124.295 120.570 -0.265 0.000 2.293 200 I HA 0.059 4.232 4.170 0.006 0.000 0.299 200 I C 1.790 177.852 176.117 -0.091 0.000 1.153 200 I CA -0.229 60.987 61.300 -0.141 0.000 1.302 200 I CB -0.050 37.886 38.000 -0.107 0.000 1.460 200 I HN 0.738 nan 8.210 nan 0.000 0.552 201 T N 4.483 119.043 114.554 0.009 0.000 2.653 201 T HA -0.261 4.092 4.350 0.006 0.000 0.268 201 T C 1.838 176.620 174.700 0.136 0.000 1.035 201 T CA 1.696 63.930 62.100 0.223 0.000 1.154 201 T CB -0.160 68.945 68.868 0.395 0.000 0.862 201 T HN 0.542 nan 8.240 nan 0.000 0.441 202 L N 1.762 122.987 121.223 0.003 0.000 2.079 202 L HA -0.076 4.267 4.340 0.006 0.000 0.210 202 L C 1.866 178.759 176.870 0.038 0.000 1.081 202 L CA 1.760 56.565 54.840 -0.058 0.000 0.752 202 L CB -0.795 41.065 42.059 -0.331 0.000 0.896 202 L HN 0.100 nan 8.230 nan 0.000 0.433 203 N N -0.680 118.043 118.700 0.037 0.000 2.171 203 N HA -0.110 4.633 4.740 0.006 0.000 0.184 203 N C 1.901 177.512 175.510 0.168 0.000 1.021 203 N CA 1.603 54.714 53.050 0.103 0.000 0.854 203 N CB -0.603 37.913 38.487 0.049 0.000 0.994 203 N HN 0.267 nan 8.380 nan 0.000 0.426 204 V N 1.709 121.703 119.914 0.133 0.000 2.287 204 V HA -0.208 3.916 4.120 0.006 0.000 0.248 204 V C 2.359 178.603 176.094 0.250 0.000 1.053 204 V CA 1.345 63.770 62.300 0.208 0.000 1.027 204 V CB -0.655 31.321 31.823 0.254 0.000 0.646 204 V HN 0.239 nan 8.190 nan 0.000 0.447 205 L N 0.012 121.340 121.223 0.175 0.000 2.042 205 L HA -0.193 4.151 4.340 0.006 0.000 0.210 205 L C 2.758 179.746 176.870 0.198 0.000 1.076 205 L CA 1.628 56.537 54.840 0.115 0.000 0.749 205 L CB -0.850 41.271 42.059 0.103 0.000 0.893 205 L HN 0.373 nan 8.230 nan 0.000 0.432 206 A N -0.597 122.374 122.820 0.252 0.000 1.908 206 A HA -0.295 4.029 4.320 0.006 0.000 0.218 206 A C 2.022 179.746 177.584 0.232 0.000 1.181 206 A CA 1.918 54.122 52.037 0.279 0.000 0.627 206 A CB -1.112 18.031 19.000 0.239 0.000 0.818 206 A HN 0.671 nan 8.150 nan 0.000 0.445 207 W N 0.479 121.774 121.300 -0.009 0.000 2.436 207 W HA -0.015 4.647 4.660 0.003 0.000 0.284 207 W C 1.626 177.979 176.519 -0.276 0.000 1.225 207 W CA 1.366 58.608 57.345 -0.172 0.000 1.271 207 W CB -0.171 29.251 29.460 -0.063 0.000 1.114 207 W HN 0.239 nan 8.180 nan 0.000 0.559 208 L N -0.542 120.533 121.223 -0.247 0.000 2.083 208 L HA -0.254 4.090 4.340 0.006 0.000 0.209 208 L C 2.248 178.903 176.870 -0.358 0.000 1.083 208 L CA 1.429 55.948 54.840 -0.536 0.000 0.752 208 L CB -1.175 40.598 42.059 -0.477 0.000 0.899 208 L HN 0.013 nan 8.230 nan 0.000 0.433 209 Y N -0.113 120.097 120.300 -0.150 0.000 2.181 209 Y HA -0.262 4.293 4.550 0.007 0.000 0.288 209 Y C 2.687 178.473 175.900 -0.191 0.000 1.146 209 Y CA 1.040 59.072 58.100 -0.114 0.000 1.164 209 Y CB -0.381 38.041 38.460 -0.064 0.000 0.982 209 Y HN 0.154 nan 8.280 nan 0.000 0.515 210 A N 0.201 122.915 122.820 -0.177 0.000 1.908 210 A HA -0.214 4.109 4.320 0.006 0.000 0.218 210 A C 2.424 179.736 177.584 -0.454 0.000 1.181 210 A CA 1.865 53.660 52.037 -0.403 0.000 0.627 210 A CB -1.300 17.189 19.000 -0.852 0.000 0.818 210 A HN 0.435 nan 8.150 nan 0.000 0.445 211 A N -0.518 121.966 122.820 -0.561 0.000 1.883 211 A HA -0.068 4.256 4.320 0.006 0.000 0.217 211 A C 2.257 179.761 177.584 -0.133 0.000 1.186 211 A CA 2.021 53.820 52.037 -0.396 0.000 0.624 211 A CB -1.107 17.595 19.000 -0.496 0.000 0.822 211 A HN 0.448 nan 8.150 nan 0.000 0.444 212 V N 0.169 120.045 119.914 -0.063 0.000 2.287 212 V HA -0.297 3.827 4.120 0.006 0.000 0.248 212 V C 2.431 178.500 176.094 -0.042 0.000 1.053 212 V CA 2.136 64.394 62.300 -0.070 0.000 1.027 212 V CB -0.748 31.038 31.823 -0.063 0.000 0.646 212 V HN 0.582 nan 8.190 nan 0.000 0.447 213 I N 0.612 121.167 120.570 -0.026 0.000 2.264 213 I HA -0.259 3.914 4.170 0.006 0.000 0.248 213 I C 1.944 178.083 176.117 0.035 0.000 1.111 213 I CA 1.661 62.963 61.300 0.004 0.000 1.382 213 I CB -0.430 37.563 38.000 -0.011 0.000 1.060 213 I HN 0.357 nan 8.210 nan 0.000 0.418 214 N N 0.232 118.929 118.700 -0.005 0.000 2.461 214 N HA 0.062 4.805 4.740 0.006 0.000 0.188 214 N C 1.075 176.687 175.510 0.169 0.000 1.134 214 N CA 1.017 54.101 53.050 0.057 0.000 0.878 214 N CB 0.828 39.299 38.487 -0.025 0.000 0.972 214 N HN 0.453 nan 8.380 nan 0.000 0.456 215 G N -0.745 108.107 108.800 0.087 0.000 2.227 215 G HA2 -0.197 3.766 3.960 0.006 0.000 0.168 215 G HA3 -0.197 3.766 3.960 0.006 0.000 0.168 215 G C -0.548 174.273 174.900 -0.132 0.000 1.006 215 G CA -0.343 44.745 45.100 -0.021 0.000 0.684 215 G HN 0.325 nan 8.290 nan 0.000 0.489 216 D N 0.166 120.521 120.400 -0.075 0.000 2.280 216 D HA 0.652 5.295 4.640 0.006 0.000 0.236 216 D C 1.198 177.323 176.300 -0.293 0.000 1.082 216 D CA -0.483 53.475 54.000 -0.070 0.000 0.834 216 D CB 0.753 41.606 40.800 0.089 0.000 1.100 216 D HN 0.272 nan 8.370 nan 0.000 0.486 217 R N 2.959 123.223 120.500 -0.394 0.000 2.535 217 R HA 0.113 4.456 4.340 0.006 0.000 0.323 217 R C 1.560 177.399 176.300 -0.767 0.000 0.979 217 R CA -0.358 55.330 56.100 -0.686 0.000 1.120 217 R CB 0.409 30.470 30.300 -0.399 0.000 1.306 217 R HN 0.617 nan 8.270 nan 0.000 0.540 218 W N 1.257 122.229 121.300 -0.548 0.000 2.364 218 W HA -0.194 4.469 4.660 0.005 0.000 0.281 218 W C 0.553 176.926 176.519 -0.242 0.000 1.219 218 W CA 0.783 57.956 57.345 -0.287 0.000 1.220 218 W CB -0.600 28.801 29.460 -0.099 0.000 1.127 218 W HN 0.026 nan 8.180 nan 0.000 0.556 219 F N 0.444 119.884 119.950 -0.851 0.000 2.789 219 F HA 0.387 4.916 4.527 0.004 0.000 0.300 219 F C 1.155 176.718 175.800 -0.396 0.000 1.132 219 F CA -0.873 56.583 58.000 -0.907 0.000 1.404 219 F CB -1.415 36.780 39.000 -1.342 0.000 1.114 219 F HN -0.348 nan 8.300 nan 0.000 0.584 220 L N 2.295 123.184 121.223 -0.557 0.000 2.476 220 L HA 0.148 4.491 4.340 0.006 0.000 0.264 220 L C -0.127 176.669 176.870 -0.123 0.000 1.224 220 L CA -0.309 54.361 54.840 -0.284 0.000 0.821 220 L CB 0.201 42.045 42.059 -0.358 0.000 1.101 220 L HN 0.381 nan 8.230 nan 0.000 0.488 221 N N -0.565 118.097 118.700 -0.063 0.000 2.972 221 N HA 0.266 5.009 4.740 0.006 0.000 0.262 221 N C -0.295 175.137 175.510 -0.131 0.000 1.478 221 N CA -1.157 51.876 53.050 -0.030 0.000 0.841 221 N CB 0.764 39.353 38.487 0.170 0.000 1.512 221 N HN 0.475 nan 8.380 nan 0.000 0.548 222 R N -0.908 119.385 120.500 -0.344 0.000 2.313 222 R HA 0.312 4.656 4.340 0.006 0.000 0.199 222 R C -0.577 175.438 176.300 -0.475 0.000 0.958 222 R CA 0.017 55.850 56.100 -0.445 0.000 1.047 222 R CB -0.563 29.417 30.300 -0.534 0.000 0.955 222 R HN 0.323 nan 8.270 nan 0.000 0.481 223 F N -0.033 119.908 119.950 -0.014 0.000 2.380 223 F HA 0.447 4.978 4.527 0.005 0.000 0.319 223 F C 0.880 176.678 175.800 -0.004 0.000 1.113 223 F CA -0.695 57.303 58.000 -0.004 0.000 1.056 223 F CB 1.551 40.554 39.000 0.005 0.000 1.289 223 F HN -0.215 nan 8.300 nan 0.000 0.515 224 T N -0.815 113.875 114.554 0.226 0.000 2.864 224 T HA 0.587 4.940 4.350 0.006 0.000 0.289 224 T C -1.060 173.715 174.700 0.124 0.000 1.082 224 T CA -0.352 61.824 62.100 0.127 0.000 1.009 224 T CB 1.839 70.754 68.868 0.078 0.000 1.234 224 T HN 0.725 nan 8.240 nan 0.000 0.526 225 T N 0.540 115.148 114.554 0.091 0.000 2.864 225 T HA 0.666 5.020 4.350 0.006 0.000 0.299 225 T C -0.603 174.145 174.700 0.081 0.000 1.166 225 T CA -0.389 61.767 62.100 0.095 0.000 1.007 225 T CB 1.357 70.305 68.868 0.134 0.000 1.219 225 T HN 0.935 nan 8.240 nan 0.000 0.506 226 T N 1.753 116.358 114.554 0.086 0.000 2.899 226 T HA 0.454 4.807 4.350 0.006 0.000 0.284 226 T C 1.826 176.595 174.700 0.114 0.000 1.004 226 T CA -0.875 61.273 62.100 0.079 0.000 1.043 226 T CB 0.687 69.595 68.868 0.067 0.000 1.013 226 T HN 0.538 nan 8.240 nan 0.000 0.518 227 L N 1.184 122.466 121.223 0.098 0.000 1.997 227 L HA -0.217 4.127 4.340 0.006 0.000 0.216 227 L C 3.020 179.996 176.870 0.176 0.000 1.074 227 L CA 1.921 56.842 54.840 0.134 0.000 0.763 227 L CB -0.545 41.569 42.059 0.093 0.000 0.890 227 L HN 0.847 nan 8.230 nan 0.000 0.434 228 N N -0.342 118.427 118.700 0.115 0.000 2.149 228 N HA -0.212 4.531 4.740 0.006 0.000 0.188 228 N C 1.337 176.900 175.510 0.089 0.000 1.019 228 N CA 1.612 54.718 53.050 0.093 0.000 0.857 228 N CB -0.006 38.518 38.487 0.061 0.000 0.997 228 N HN 0.365 nan 8.380 nan 0.000 0.426 229 D N -0.274 120.184 120.400 0.097 0.000 2.194 229 D HA -0.097 4.547 4.640 0.006 0.000 0.204 229 D C 1.597 177.951 176.300 0.089 0.000 0.964 229 D CA 0.299 54.343 54.000 0.074 0.000 0.846 229 D CB -0.337 40.501 40.800 0.064 0.000 0.962 229 D HN 0.286 nan 8.370 nan 0.000 0.490 230 F N 2.164 122.127 119.950 0.021 0.000 2.134 230 F HA -0.142 4.388 4.527 0.006 0.000 0.299 230 F C 1.797 177.617 175.800 0.033 0.000 1.097 230 F CA 1.120 59.132 58.000 0.020 0.000 1.264 230 F CB -0.174 38.843 39.000 0.028 0.000 1.001 230 F HN -0.171 nan 8.300 nan 0.000 0.479 231 N N 0.894 119.626 118.700 0.053 0.000 2.364 231 N HA -0.127 4.617 4.740 0.006 0.000 0.183 231 N C 1.959 177.417 175.510 -0.087 0.000 1.022 231 N CA 1.192 54.229 53.050 -0.021 0.000 0.883 231 N CB -0.405 38.151 38.487 0.115 0.000 0.965 231 N HN 0.391 nan 8.380 nan 0.000 0.438 232 L N -0.101 121.080 121.223 -0.070 0.000 2.056 232 L HA -0.089 4.254 4.340 0.006 0.000 0.207 232 L C 2.094 178.905 176.870 -0.098 0.000 1.078 232 L CA 0.708 55.511 54.840 -0.062 0.000 0.749 232 L CB -0.331 41.708 42.059 -0.034 0.000 0.901 232 L HN -0.035 nan 8.230 nan 0.000 0.433 233 V N -0.038 119.780 119.914 -0.160 0.000 2.358 233 V HA -0.230 3.893 4.120 0.006 0.000 0.246 233 V C 2.768 178.774 176.094 -0.148 0.000 1.047 233 V CA 1.603 63.825 62.300 -0.130 0.000 1.035 233 V CB -0.907 30.803 31.823 -0.188 0.000 0.658 233 V HN 0.454 nan 8.190 nan 0.000 0.452 234 A N -0.335 122.246 122.820 -0.397 0.000 1.917 234 A HA -0.263 4.060 4.320 0.006 0.000 0.219 234 A C 2.152 179.731 177.584 -0.008 0.000 1.182 234 A CA 2.283 54.158 52.037 -0.271 0.000 0.633 234 A CB -0.486 18.325 19.000 -0.315 0.000 0.819 234 A HN 0.422 nan 8.150 nan 0.000 0.448 235 M N -0.696 118.885 119.600 -0.031 0.000 2.288 235 M HA 0.013 4.497 4.480 0.006 0.000 0.266 235 M C 1.892 178.174 176.300 -0.030 0.000 1.072 235 M CA 1.647 56.948 55.300 0.000 0.000 1.132 235 M CB -0.928 31.668 32.600 -0.007 0.000 1.386 235 M HN 0.519 nan 8.290 nan 0.000 0.432 236 K N 0.120 120.469 120.400 -0.085 0.000 2.097 236 K HA -0.153 4.170 4.320 0.006 0.000 0.206 236 K C 1.044 177.448 176.600 -0.327 0.000 1.049 236 K CA 1.746 57.899 56.287 -0.222 0.000 0.933 236 K CB -0.501 31.823 32.500 -0.294 0.000 0.717 236 K HN 0.347 nan 8.250 nan 0.000 0.442 237 Y N 0.387 120.668 120.300 -0.032 0.000 2.524 237 Y HA 0.223 4.774 4.550 0.002 0.000 0.266 237 Y C 0.071 176.075 175.900 0.173 0.000 1.180 237 Y CA -0.057 58.062 58.100 0.031 0.000 1.244 237 Y CB -0.060 38.357 38.460 -0.072 0.000 1.125 237 Y HN 0.191 nan 8.280 nan 0.000 0.524 238 N N 0.146 118.967 118.700 0.201 0.000 2.738 238 N HA -0.277 4.466 4.740 0.006 0.000 0.249 238 N C -1.460 174.185 175.510 0.226 0.000 1.047 238 N CA 0.421 53.568 53.050 0.163 0.000 0.707 238 N CB -1.644 36.900 38.487 0.094 0.000 0.937 238 N HN 0.287 nan 8.380 nan 0.000 0.545 239 Y N 0.354 120.685 120.300 0.052 0.000 2.387 239 Y HA 0.419 4.972 4.550 0.006 0.000 0.330 239 Y C 1.091 177.029 175.900 0.064 0.000 1.133 239 Y CA -0.946 57.189 58.100 0.059 0.000 1.152 239 Y CB 0.968 39.465 38.460 0.062 0.000 1.215 239 Y HN 0.136 nan 8.280 nan 0.000 0.466 240 E N 4.003 124.305 120.200 0.171 0.000 2.413 240 E HA 0.095 4.448 4.350 0.006 0.000 0.263 240 E C -2.420 174.326 176.600 0.243 0.000 1.015 240 E CA -1.459 55.041 56.400 0.166 0.000 0.916 240 E CB 0.394 30.178 29.700 0.140 0.000 0.947 240 E HN 0.234 nan 8.360 nan 0.000 0.440 241 P HA -0.031 nan 4.420 nan 0.000 0.268 241 P C -0.943 176.543 177.300 0.310 0.000 1.205 241 P CA -0.148 63.088 63.100 0.227 0.000 0.771 241 P CB 0.457 32.244 31.700 0.146 0.000 0.858 242 L N 3.820 125.282 121.223 0.398 0.000 2.349 242 L HA 0.415 4.759 4.340 0.006 0.000 0.275 242 L C 0.446 177.427 176.870 0.185 0.000 1.115 242 L CA 0.631 55.679 54.840 0.347 0.000 0.820 242 L CB 0.427 42.641 42.059 0.259 0.000 1.135 242 L HN 0.496 nan 8.230 nan 0.000 0.445 243 T N 0.592 115.187 114.554 0.068 0.000 2.940 243 T HA 0.305 4.658 4.350 0.006 0.000 0.288 243 T C 0.480 175.156 174.700 -0.040 0.000 1.045 243 T CA -0.514 61.539 62.100 -0.077 0.000 1.018 243 T CB 1.439 70.126 68.868 -0.303 0.000 1.151 243 T HN 0.556 nan 8.240 nan 0.000 0.529 244 Q N 0.246 120.026 119.800 -0.033 0.000 2.167 244 Q HA -0.077 4.266 4.340 0.006 0.000 0.202 244 Q C 1.416 177.416 176.000 -0.000 0.000 0.970 244 Q CA 1.883 57.685 55.803 -0.002 0.000 0.855 244 Q CB -0.740 28.000 28.738 0.003 0.000 0.911 244 Q HN 0.766 nan 8.270 nan 0.000 0.438 245 D N -0.817 119.554 120.400 -0.049 0.000 2.117 245 D HA -0.164 4.480 4.640 0.006 0.000 0.197 245 D C 1.600 177.961 176.300 0.101 0.000 0.987 245 D CA 1.255 55.248 54.000 -0.012 0.000 0.829 245 D CB -0.229 40.531 40.800 -0.066 0.000 0.961 245 D HN 0.425 nan 8.370 nan 0.000 0.460 246 H N -0.010 119.088 119.070 0.048 0.000 2.357 246 H HA -0.011 4.548 4.556 0.006 0.000 0.301 246 H C 2.414 177.766 175.328 0.039 0.000 1.082 246 H CA 0.436 56.515 56.048 0.051 0.000 1.342 246 H CB -0.665 29.134 29.762 0.062 0.000 1.389 246 H HN 0.015 nan 8.280 nan 0.000 0.511 247 V N 1.494 121.498 119.914 0.151 0.000 2.255 247 V HA -0.258 3.865 4.120 0.006 0.000 0.247 247 V C 2.052 178.183 176.094 0.061 0.000 1.051 247 V CA 2.176 64.524 62.300 0.080 0.000 1.018 247 V CB -0.435 31.416 31.823 0.047 0.000 0.641 247 V HN 0.344 nan 8.190 nan 0.000 0.445 248 D N 0.042 120.477 120.400 0.058 0.000 2.133 248 D HA -0.179 4.464 4.640 0.006 0.000 0.195 248 D C 2.004 178.331 176.300 0.046 0.000 0.997 248 D CA 1.517 55.544 54.000 0.044 0.000 0.840 248 D CB -0.369 40.456 40.800 0.042 0.000 0.947 248 D HN 0.430 nan 8.370 nan 0.000 0.452 249 I N 0.333 120.949 120.570 0.077 0.000 2.286 249 I HA -0.216 3.958 4.170 0.006 0.000 0.248 249 I C 2.061 178.198 176.117 0.032 0.000 1.115 249 I CA 0.690 62.035 61.300 0.075 0.000 1.392 249 I CB -0.052 38.019 38.000 0.118 0.000 1.065 249 I HN -0.030 nan 8.210 nan 0.000 0.418 250 L N 0.281 121.515 121.223 0.019 0.000 2.610 250 L HA 0.016 4.360 4.340 0.006 0.000 0.232 250 L C 2.423 179.202 176.870 -0.151 0.000 1.149 250 L CA 0.331 55.135 54.840 -0.061 0.000 0.872 250 L CB -0.881 41.183 42.059 0.010 0.000 0.992 250 L HN 0.285 nan 8.230 nan 0.000 0.447 251 G N 1.691 110.446 108.800 -0.075 0.000 2.586 251 G HA2 -0.254 3.709 3.960 0.006 0.000 0.218 251 G HA3 -0.254 3.709 3.960 0.006 0.000 0.218 251 G C -0.603 174.228 174.900 -0.116 0.000 1.216 251 G CA 0.878 45.931 45.100 -0.077 0.000 0.786 251 G HN 0.303 nan 8.290 nan 0.000 0.583 252 P HA -0.087 nan 4.420 nan 0.000 0.215 252 P C 2.107 179.309 177.300 -0.163 0.000 1.157 252 P CA 0.892 63.935 63.100 -0.096 0.000 0.874 252 P CB -0.196 31.470 31.700 -0.057 0.000 0.790 253 L N -1.237 119.828 121.223 -0.264 0.000 2.083 253 L HA -0.146 4.197 4.340 0.006 0.000 0.209 253 L C 2.627 179.127 176.870 -0.617 0.000 1.083 253 L CA 1.550 56.132 54.840 -0.429 0.000 0.752 253 L CB -1.015 40.713 42.059 -0.552 0.000 0.899 253 L HN 0.056 nan 8.230 nan 0.000 0.433 254 S N -0.343 114.977 115.700 -0.632 0.000 2.368 254 S HA -0.170 4.304 4.470 0.006 0.000 0.225 254 S C 2.090 176.616 174.600 -0.125 0.000 1.030 254 S CA 1.283 59.266 58.200 -0.361 0.000 0.999 254 S CB -0.033 63.058 63.200 -0.182 0.000 0.844 254 S HN 0.448 nan 8.310 nan 0.000 0.459 255 A N 0.585 123.334 122.820 -0.119 0.000 1.929 255 A HA -0.025 4.298 4.320 0.006 0.000 0.216 255 A C 2.131 179.688 177.584 -0.046 0.000 1.176 255 A CA 1.405 53.406 52.037 -0.060 0.000 0.628 255 A CB -0.796 18.172 19.000 -0.052 0.000 0.816 255 A HN 0.675 nan 8.150 nan 0.000 0.444 256 Q N -0.273 119.488 119.800 -0.064 0.000 2.170 256 Q HA -0.159 4.184 4.340 0.006 0.000 0.203 256 Q C 1.838 177.832 176.000 -0.010 0.000 0.976 256 Q CA 2.018 57.799 55.803 -0.037 0.000 0.858 256 Q CB -0.100 28.611 28.738 -0.045 0.000 0.907 256 Q HN 0.778 nan 8.270 nan 0.000 0.433 257 T N -5.175 109.384 114.554 0.007 0.000 3.022 257 T HA 0.279 4.632 4.350 0.006 0.000 0.250 257 T C 1.222 175.946 174.700 0.040 0.000 1.060 257 T CA 0.491 62.623 62.100 0.052 0.000 1.013 257 T CB 0.626 69.593 68.868 0.164 0.000 0.982 257 T HN 0.417 nan 8.240 nan 0.000 0.508 258 G N 1.755 110.571 108.800 0.027 0.000 2.168 258 G HA2 -0.238 3.726 3.960 0.006 0.000 0.257 258 G HA3 -0.238 3.726 3.960 0.006 0.000 0.257 258 G C -0.034 174.888 174.900 0.037 0.000 0.997 258 G CA 0.389 45.500 45.100 0.018 0.000 0.708 258 G HN 0.683 nan 8.290 nan 0.000 0.520 259 I N 1.176 121.807 120.570 0.102 0.000 2.339 259 I HA 0.600 4.773 4.170 0.006 0.000 0.290 259 I C 0.909 177.130 176.117 0.173 0.000 0.994 259 I CA -0.553 60.817 61.300 0.117 0.000 1.191 259 I CB 1.676 39.734 38.000 0.097 0.000 1.343 259 I HN 0.252 nan 8.210 nan 0.000 0.458 260 A N 5.572 128.447 122.820 0.091 0.000 2.498 260 A HA 0.217 4.540 4.320 0.006 0.000 0.239 260 A C 1.355 179.013 177.584 0.124 0.000 1.068 260 A CA -0.316 51.771 52.037 0.084 0.000 0.766 260 A CB 0.415 19.440 19.000 0.041 0.000 1.003 260 A HN 0.670 nan 8.150 nan 0.000 0.497 261 V N 3.003 122.995 119.914 0.130 0.000 2.282 261 V HA -0.293 3.831 4.120 0.006 0.000 0.249 261 V C 2.387 178.499 176.094 0.030 0.000 1.057 261 V CA 2.446 64.831 62.300 0.142 0.000 1.032 261 V CB -1.023 30.855 31.823 0.091 0.000 0.645 261 V HN 0.827 nan 8.190 nan 0.000 0.447 262 L N -0.257 120.972 121.223 0.010 0.000 2.201 262 L HA -0.148 4.196 4.340 0.006 0.000 0.212 262 L C 2.281 179.149 176.870 -0.003 0.000 1.105 262 L CA 1.203 56.032 54.840 -0.017 0.000 0.775 262 L CB -0.662 41.401 42.059 0.008 0.000 0.913 262 L HN 0.352 nan 8.230 nan 0.000 0.440 263 D N -0.362 120.046 120.400 0.013 0.000 2.117 263 D HA -0.210 4.434 4.640 0.006 0.000 0.198 263 D C 2.058 178.347 176.300 -0.019 0.000 0.982 263 D CA 1.148 55.154 54.000 0.011 0.000 0.828 263 D CB -0.072 40.731 40.800 0.005 0.000 0.967 263 D HN 0.145 nan 8.370 nan 0.000 0.464 264 M N 0.265 119.832 119.600 -0.054 0.000 2.159 264 M HA -0.115 4.369 4.480 0.006 0.000 0.263 264 M C 1.908 178.136 176.300 -0.120 0.000 1.063 264 M CA 1.160 56.376 55.300 -0.140 0.000 1.110 264 M CB -0.366 32.044 32.600 -0.317 0.000 1.374 264 M HN 0.029 nan 8.290 nan 0.000 0.411 265 C N -0.305 118.911 119.300 -0.140 0.000 2.425 265 C HA -0.049 4.414 4.460 0.006 0.000 0.277 265 C C 2.865 177.866 174.990 0.018 0.000 1.280 265 C CA 0.863 59.745 59.018 -0.227 0.000 1.744 265 C CB -1.801 25.648 27.740 -0.485 0.000 1.989 265 C HN 0.709 nan 8.230 nan 0.000 0.491 266 A N 0.669 123.517 122.820 0.048 0.000 1.902 266 A HA 0.030 4.353 4.320 0.006 0.000 0.217 266 A C 2.373 180.007 177.584 0.084 0.000 1.181 266 A CA 2.132 54.230 52.037 0.101 0.000 0.623 266 A CB -0.912 18.173 19.000 0.142 0.000 0.818 266 A HN 0.572 nan 8.150 nan 0.000 0.443 267 A N -0.235 122.614 122.820 0.049 0.000 1.865 267 A HA -0.134 4.189 4.320 0.006 0.000 0.217 267 A C 2.234 179.821 177.584 0.005 0.000 1.191 267 A CA 1.597 53.655 52.037 0.036 0.000 0.623 267 A CB -0.755 18.265 19.000 0.034 0.000 0.826 267 A HN 0.540 nan 8.150 nan 0.000 0.444 268 L N -0.392 120.827 121.223 -0.006 0.000 2.012 268 L HA -0.245 4.098 4.340 0.006 0.000 0.210 268 L C 2.696 179.554 176.870 -0.019 0.000 1.073 268 L CA 2.451 57.287 54.840 -0.006 0.000 0.748 268 L CB -0.392 41.713 42.059 0.076 0.000 0.891 268 L HN 0.594 nan 8.230 nan 0.000 0.431 269 K N 0.055 120.500 120.400 0.076 0.000 2.063 269 K HA -0.301 4.022 4.320 0.006 0.000 0.208 269 K C 1.944 178.487 176.600 -0.095 0.000 1.048 269 K CA 2.120 58.396 56.287 -0.019 0.000 0.928 269 K CB -0.176 32.373 32.500 0.082 0.000 0.713 269 K HN 0.420 nan 8.250 nan 0.000 0.442 270 E N 0.598 120.774 120.200 -0.040 0.000 2.051 270 E HA -0.180 4.174 4.350 0.006 0.000 0.192 270 E C 2.231 178.802 176.600 -0.049 0.000 0.991 270 E CA 1.043 57.423 56.400 -0.032 0.000 0.799 270 E CB -0.061 29.657 29.700 0.031 0.000 0.748 270 E HN 0.339 nan 8.360 nan 0.000 0.449 271 L N 0.640 121.827 121.223 -0.060 0.000 2.012 271 L HA -0.246 4.097 4.340 0.006 0.000 0.210 271 L C 2.643 179.421 176.870 -0.155 0.000 1.073 271 L CA 1.041 55.841 54.840 -0.066 0.000 0.748 271 L CB -0.403 41.602 42.059 -0.089 0.000 0.891 271 L HN 0.283 nan 8.230 nan 0.000 0.431 272 L N -0.947 120.088 121.223 -0.312 0.000 2.046 272 L HA -0.254 4.090 4.340 0.006 0.000 0.208 272 L C 2.663 179.142 176.870 -0.652 0.000 1.077 272 L CA 1.408 55.856 54.840 -0.653 0.000 0.747 272 L CB -0.361 41.100 42.059 -0.997 0.000 0.896 272 L HN 0.359 nan 8.230 nan 0.000 0.432 273 Q N -0.618 118.975 119.800 -0.344 0.000 2.137 273 Q HA -0.086 4.257 4.340 0.006 0.000 0.198 273 Q C 1.457 177.445 176.000 -0.021 0.000 0.960 273 Q CA 1.081 56.822 55.803 -0.103 0.000 0.847 273 Q CB 0.148 28.862 28.738 -0.039 0.000 0.915 273 Q HN 0.446 nan 8.270 nan 0.000 0.448 274 N N -0.676 118.009 118.700 -0.025 0.000 2.254 274 N HA 0.135 4.879 4.740 0.006 0.000 0.190 274 N C 0.367 175.904 175.510 0.045 0.000 1.107 274 N CA 0.875 53.941 53.050 0.027 0.000 0.869 274 N CB 1.090 39.607 38.487 0.050 0.000 0.983 274 N HN 0.252 nan 8.380 nan 0.000 0.487 275 G N 1.209 110.024 108.800 0.024 0.000 2.698 275 G HA2 -0.301 3.663 3.960 0.006 0.000 0.233 275 G HA3 -0.301 3.663 3.960 0.006 0.000 0.233 275 G C 0.407 175.380 174.900 0.122 0.000 1.352 275 G CA 0.153 45.287 45.100 0.056 0.000 0.879 275 G HN 0.197 nan 8.290 nan 0.000 0.567 276 M N 0.357 120.049 119.600 0.153 0.000 2.333 276 M HA 0.260 4.743 4.480 0.006 0.000 0.257 276 M C 1.142 177.536 176.300 0.157 0.000 1.078 276 M CA 0.252 55.717 55.300 0.274 0.000 1.005 276 M CB 0.121 32.897 32.600 0.293 0.000 1.444 276 M HN 0.633 nan 8.290 nan 0.000 0.496 277 N N 1.434 120.179 118.700 0.074 0.000 2.758 277 N HA -0.161 4.583 4.740 0.006 0.000 0.248 277 N C 0.701 176.173 175.510 -0.062 0.000 1.076 277 N CA 0.905 53.955 53.050 -0.001 0.000 0.696 277 N CB -1.126 37.353 38.487 -0.013 0.000 0.979 277 N HN 0.735 nan 8.380 nan 0.000 0.550 278 G N -0.750 108.032 108.800 -0.029 0.000 2.184 278 G HA2 -0.362 3.601 3.960 0.006 0.000 0.264 278 G HA3 -0.362 3.601 3.960 0.006 0.000 0.264 278 G C 0.309 175.160 174.900 -0.082 0.000 0.975 278 G CA 0.984 46.057 45.100 -0.044 0.000 0.642 278 G HN 0.584 nan 8.290 nan 0.000 0.536 279 R N 0.147 120.567 120.500 -0.135 0.000 2.607 279 R HA 0.673 5.016 4.340 0.006 0.000 0.261 279 R C 0.368 176.681 176.300 0.022 0.000 1.051 279 R CA 0.165 56.130 56.100 -0.225 0.000 1.110 279 R CB 0.877 30.708 30.300 -0.781 0.000 1.158 279 R HN 0.388 nan 8.270 nan 0.000 0.543 280 T N -1.802 112.799 114.554 0.079 0.000 2.908 280 T HA 0.653 5.006 4.350 0.006 0.000 0.290 280 T C -0.041 174.881 174.700 0.370 0.000 1.034 280 T CA -0.818 61.412 62.100 0.216 0.000 1.010 280 T CB 1.145 70.097 68.868 0.141 0.000 1.068 280 T HN 0.368 nan 8.240 nan 0.000 0.481 281 I N 2.454 123.205 120.570 0.302 0.000 2.436 281 I HA 0.337 4.510 4.170 0.006 0.000 0.289 281 I C 0.180 176.300 176.117 0.006 0.000 1.010 281 I CA -1.175 60.172 61.300 0.079 0.000 1.098 281 I CB 1.642 39.458 38.000 -0.306 0.000 1.266 281 I HN 0.755 nan 8.210 nan 0.000 0.434 282 L N 6.858 128.024 121.223 -0.095 0.000 3.829 282 L HA -0.320 4.024 4.340 0.006 0.000 0.440 282 L C 1.273 178.243 176.870 0.167 0.000 1.192 282 L CA 0.876 55.701 54.840 -0.026 0.000 0.848 282 L CB -1.648 40.282 42.059 -0.214 0.000 1.744 282 L HN 1.180 nan 8.230 nan 0.000 0.920 283 G N -1.374 107.520 108.800 0.156 0.000 2.212 283 G HA2 -0.343 3.621 3.960 0.006 0.000 0.266 283 G HA3 -0.343 3.621 3.960 0.006 0.000 0.266 283 G C 0.274 175.288 174.900 0.190 0.000 0.978 283 G CA 0.520 45.716 45.100 0.160 0.000 0.632 283 G HN 0.699 nan 8.290 nan 0.000 0.537 284 S N -0.187 115.676 115.700 0.272 0.000 2.525 284 S HA 0.622 5.096 4.470 0.006 0.000 0.290 284 S C 1.539 176.289 174.600 0.251 0.000 1.152 284 S CA 0.849 59.214 58.200 0.274 0.000 1.072 284 S CB 1.400 64.820 63.200 0.367 0.000 1.027 284 S HN 0.970 nan 8.310 nan 0.000 0.500 285 T N 1.938 116.593 114.554 0.169 0.000 3.081 285 T HA 0.248 4.602 4.350 0.006 0.000 0.250 285 T C 0.717 175.502 174.700 0.141 0.000 1.100 285 T CA 0.141 62.328 62.100 0.145 0.000 1.038 285 T CB -0.829 68.094 68.868 0.092 0.000 0.962 285 T HN 0.659 nan 8.240 nan 0.000 0.516 286 I N -1.881 118.763 120.570 0.123 0.000 3.067 286 I HA 0.627 4.801 4.170 0.006 0.000 0.312 286 I C -0.814 175.318 176.117 0.026 0.000 1.073 286 I CA -2.051 59.290 61.300 0.068 0.000 1.016 286 I CB 1.619 39.622 38.000 0.006 0.000 1.227 286 I HN -0.195 nan 8.210 nan 0.000 0.456 287 L N 3.187 124.396 121.223 -0.023 0.000 2.325 287 L HA 0.327 4.670 4.340 0.006 0.000 0.284 287 L C 0.035 176.617 176.870 -0.479 0.000 1.089 287 L CA -0.257 54.496 54.840 -0.146 0.000 0.836 287 L CB 0.046 42.163 42.059 0.097 0.000 1.184 287 L HN 0.547 nan 8.230 nan 0.000 0.444 288 E N 3.173 122.630 120.200 -1.239 0.000 2.289 288 E HA 0.056 4.410 4.350 0.006 0.000 0.278 288 E C -0.126 176.129 176.600 -0.575 0.000 1.032 288 E CA -0.109 55.715 56.400 -0.961 0.000 0.854 288 E CB 1.651 30.571 29.700 -1.300 0.000 1.046 288 E HN 0.542 nan 8.360 nan 0.000 0.409 289 D N 1.303 121.509 120.400 -0.323 0.000 2.535 289 D HA -0.008 4.636 4.640 0.006 0.000 0.229 289 D C 0.179 176.383 176.300 -0.161 0.000 1.238 289 D CA -0.021 53.865 54.000 -0.190 0.000 0.824 289 D CB 0.181 40.856 40.800 -0.208 0.000 1.045 289 D HN 0.319 nan 8.370 nan 0.000 0.500 290 E N 0.034 120.097 120.200 -0.229 0.000 2.496 290 E HA 0.163 4.517 4.350 0.006 0.000 0.200 290 E C -0.664 175.668 176.600 -0.445 0.000 1.016 290 E CA -0.262 55.940 56.400 -0.330 0.000 0.962 290 E CB 0.290 29.750 29.700 -0.401 0.000 1.071 290 E HN 0.212 nan 8.360 nan 0.000 0.457 291 F N 1.266 121.210 119.950 -0.010 0.000 2.449 291 F HA 0.164 4.694 4.527 0.005 0.000 0.342 291 F C 1.073 176.944 175.800 0.119 0.000 1.127 291 F CA -1.062 56.999 58.000 0.102 0.000 0.975 291 F CB 1.369 40.546 39.000 0.295 0.000 1.146 291 F HN -0.211 nan 8.300 nan 0.000 0.444 292 T N 0.187 114.908 114.554 0.278 0.000 2.788 292 T HA 0.208 4.562 4.350 0.006 0.000 0.287 292 T C -1.961 172.900 174.700 0.269 0.000 1.007 292 T CA -1.634 60.603 62.100 0.229 0.000 1.005 292 T CB 1.164 70.152 68.868 0.200 0.000 1.012 292 T HN 0.266 nan 8.240 nan 0.000 0.530 293 P HA -0.071 nan 4.420 nan 0.000 0.216 293 P C 1.190 178.605 177.300 0.190 0.000 1.150 293 P CA 0.844 64.049 63.100 0.174 0.000 0.843 293 P CB -0.149 31.626 31.700 0.125 0.000 0.787 294 F N 0.945 120.955 119.950 0.099 0.000 2.134 294 F HA -0.190 4.340 4.527 0.005 0.000 0.299 294 F C 1.609 177.480 175.800 0.119 0.000 1.097 294 F CA 1.618 59.676 58.000 0.097 0.000 1.264 294 F CB -0.475 38.579 39.000 0.090 0.000 1.001 294 F HN -0.167 nan 8.300 nan 0.000 0.479 295 D N 0.070 120.690 120.400 0.367 0.000 2.144 295 D HA -0.156 4.488 4.640 0.006 0.000 0.199 295 D C 2.523 178.941 176.300 0.196 0.000 0.984 295 D CA 1.437 55.607 54.000 0.283 0.000 0.834 295 D CB -0.654 40.388 40.800 0.403 0.000 0.955 295 D HN 0.259 nan 8.370 nan 0.000 0.465 296 V N 0.674 120.728 119.914 0.235 0.000 2.270 296 V HA -0.193 3.931 4.120 0.006 0.000 0.245 296 V C 2.685 178.823 176.094 0.074 0.000 1.043 296 V CA 0.983 63.415 62.300 0.219 0.000 1.014 296 V CB -0.459 31.466 31.823 0.171 0.000 0.645 296 V HN 0.054 nan 8.190 nan 0.000 0.447 297 V N 0.513 120.409 119.914 -0.031 0.000 2.287 297 V HA -0.324 3.799 4.120 0.006 0.000 0.248 297 V C 2.603 178.596 176.094 -0.169 0.000 1.053 297 V CA 2.584 64.817 62.300 -0.112 0.000 1.027 297 V CB -0.876 30.852 31.823 -0.158 0.000 0.646 297 V HN 0.599 nan 8.190 nan 0.000 0.447 298 R N 0.019 120.341 120.500 -0.297 0.000 2.096 298 R HA -0.271 4.072 4.340 0.006 0.000 0.240 298 R C 2.343 178.576 176.300 -0.111 0.000 1.139 298 R CA 2.529 58.474 56.100 -0.259 0.000 0.952 298 R CB -0.318 29.800 30.300 -0.302 0.000 0.854 298 R HN 0.620 nan 8.270 nan 0.000 0.436 299 Q N -0.592 119.173 119.800 -0.059 0.000 2.259 299 Q HA 0.069 4.413 4.340 0.006 0.000 0.201 299 Q C -0.063 175.956 176.000 0.032 0.000 0.938 299 Q CA 0.471 56.248 55.803 -0.042 0.000 0.872 299 Q CB 0.427 29.081 28.738 -0.141 0.000 0.971 299 Q HN 0.392 nan 8.270 nan 0.000 0.494 300 C N 1.026 120.379 119.300 0.088 0.000 2.595 300 C HA 0.291 4.754 4.460 0.006 0.000 0.384 300 C C 0.838 175.843 174.990 0.024 0.000 1.289 300 C CA -0.701 58.366 59.018 0.083 0.000 2.372 300 C CB 0.804 28.587 27.740 0.073 0.000 2.593 300 C HN 0.456 nan 8.230 nan 0.000 0.639 301 S N 0.930 116.640 115.700 0.018 0.000 2.568 301 S HA 0.216 4.689 4.470 0.006 0.000 0.282 301 S C 1.322 175.921 174.600 -0.002 0.000 1.338 301 S CA 0.305 58.505 58.200 0.001 0.000 1.045 301 S CB 0.656 63.853 63.200 -0.006 0.000 0.873 301 S HN 0.973 nan 8.310 nan 0.000 0.516 302 G N 2.235 111.031 108.800 -0.007 0.000 2.534 302 G HA2 0.098 4.062 3.960 0.006 0.000 0.217 302 G HA3 0.098 4.062 3.960 0.006 0.000 0.217 302 G C 0.445 175.343 174.900 -0.004 0.000 1.128 302 G CA 0.797 45.891 45.100 -0.009 0.000 0.784 302 G HN 1.166 nan 8.290 nan 0.000 0.542 303 V N -0.698 119.217 119.914 0.000 0.000 2.417 303 V HA 0.728 4.851 4.120 0.006 0.000 0.291 303 V C 0.002 176.112 176.094 0.027 0.000 1.024 303 V CA -0.430 61.876 62.300 0.010 0.000 0.861 303 V CB 1.113 32.939 31.823 0.006 0.000 0.985 303 V HN 0.104 nan 8.190 nan 0.000 0.436 304 T N 3.919 118.498 114.554 0.041 0.000 2.910 304 T HA 0.442 4.795 4.350 0.006 0.000 0.293 304 T C -0.266 174.525 174.700 0.151 0.000 1.015 304 T CA -0.365 61.779 62.100 0.072 0.000 1.094 304 T CB 0.897 69.792 68.868 0.045 0.000 0.968 304 T HN 0.750 nan 8.240 nan 0.000 0.521 305 F N 4.620 124.552 119.950 -0.030 0.000 2.619 305 F HA 0.327 4.857 4.527 0.006 0.000 0.350 305 F C 0.781 176.559 175.800 -0.036 0.000 1.259 305 F CA -1.361 56.622 58.000 -0.029 0.000 1.204 305 F CB -1.050 37.934 39.000 -0.028 0.000 1.556 305 F HN 0.722 nan 8.300 nan 0.000 0.650 306 Q N 0.000 119.853 119.800 0.088 0.000 2.315 306 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 306 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 306 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481