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 2z9g_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 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 G N 1.424 110.277 108.800 0.089 0.000 2.746 2 G HA2 0.045 4.045 3.960 0.067 0.000 0.685 2 G HA3 0.045 4.045 3.960 0.067 0.000 0.685 2 G C -1.151 173.868 174.900 0.199 0.000 1.350 2 G CA -0.443 44.727 45.100 0.117 0.000 0.837 2 G HN 0.725 nan 8.290 nan 0.000 0.564 3 F N 1.502 121.450 119.950 -0.003 0.000 2.689 3 F HA 0.725 5.290 4.527 0.064 0.000 0.332 3 F C -0.225 175.595 175.800 0.033 0.000 1.209 3 F CA -0.923 57.059 58.000 -0.031 0.000 1.028 3 F CB 1.456 40.397 39.000 -0.099 0.000 1.291 3 F HN 0.633 nan 8.300 nan 0.000 0.500 4 R N 3.526 123.833 120.500 -0.322 0.000 2.807 4 R HA 0.393 4.773 4.340 0.067 0.000 0.276 4 R C -0.942 175.316 176.300 -0.070 0.000 0.979 4 R CA -1.160 54.877 56.100 -0.105 0.000 0.928 4 R CB 1.840 32.103 30.300 -0.062 0.000 1.191 4 R HN 0.598 nan 8.270 nan 0.000 0.471 5 K N 3.019 123.476 120.400 0.094 0.000 2.167 5 K HA 0.182 4.542 4.320 0.067 0.000 0.275 5 K C 0.208 176.742 176.600 -0.111 0.000 1.103 5 K CA 0.115 56.390 56.287 -0.019 0.000 0.963 5 K CB 0.136 32.550 32.500 -0.145 0.000 1.243 5 K HN 0.460 nan 8.250 nan 0.000 0.407 6 M N 0.323 119.832 119.600 -0.151 0.000 2.404 6 M HA 0.592 5.112 4.480 0.067 0.000 0.338 6 M C -0.510 175.634 176.300 -0.261 0.000 1.150 6 M CA -0.611 54.583 55.300 -0.178 0.000 1.016 6 M CB 1.799 34.293 32.600 -0.176 0.000 1.672 6 M HN 0.272 nan 8.290 nan 0.000 0.448 7 A N 2.362 125.052 122.820 -0.216 0.000 2.256 7 A HA 0.810 5.170 4.320 0.067 0.000 0.318 7 A C -0.905 176.535 177.584 -0.239 0.000 1.103 7 A CA -0.657 51.232 52.037 -0.248 0.000 0.860 7 A CB 0.449 19.360 19.000 -0.148 0.000 1.182 7 A HN 0.780 nan 8.150 nan 0.000 0.501 8 F N 0.147 120.051 119.950 -0.077 0.000 2.382 8 F HA 0.396 4.962 4.527 0.064 0.000 0.331 8 F C -1.737 174.138 175.800 0.126 0.000 1.121 8 F CA -1.534 56.488 58.000 0.037 0.000 1.183 8 F CB 0.246 39.298 39.000 0.086 0.000 1.207 8 F HN 0.268 nan 8.300 nan 0.000 0.555 9 P HA 0.010 nan 4.420 nan 0.000 0.264 9 P C 0.113 177.578 177.300 0.274 0.000 1.193 9 P CA 0.280 63.512 63.100 0.220 0.000 0.763 9 P CB 0.577 32.377 31.700 0.165 0.000 0.810 10 S N 1.343 117.179 115.700 0.226 0.000 2.575 10 S HA 0.042 4.552 4.470 0.067 0.000 0.215 10 S C 2.065 176.684 174.600 0.031 0.000 0.966 10 S CA 0.377 58.691 58.200 0.191 0.000 0.911 10 S CB -0.815 62.523 63.200 0.230 0.000 0.780 10 S HN 0.482 nan 8.310 nan 0.000 0.514 11 G N 2.847 111.673 108.800 0.043 0.000 2.529 11 G HA2 -0.284 3.716 3.960 0.067 0.000 0.219 11 G HA3 -0.284 3.716 3.960 0.067 0.000 0.219 11 G C 1.460 176.343 174.900 -0.029 0.000 1.177 11 G CA 1.050 46.159 45.100 0.014 0.000 0.773 11 G HN 0.583 nan 8.290 nan 0.000 0.573 12 K N -0.291 120.073 120.400 -0.059 0.000 2.211 12 K HA 0.001 4.362 4.320 0.067 0.000 0.204 12 K C 2.456 178.981 176.600 -0.124 0.000 1.047 12 K CA 0.991 57.225 56.287 -0.088 0.000 0.935 12 K CB -0.071 32.367 32.500 -0.104 0.000 0.728 12 K HN 0.304 nan 8.250 nan 0.000 0.452 13 V N 1.135 120.915 119.914 -0.223 0.000 2.725 13 V HA -0.114 4.046 4.120 0.067 0.000 0.247 13 V C 1.727 177.781 176.094 -0.066 0.000 1.058 13 V CA 1.232 63.409 62.300 -0.204 0.000 1.080 13 V CB -0.216 31.269 31.823 -0.564 0.000 0.713 13 V HN 0.268 nan 8.190 nan 0.000 0.465 14 E N 1.130 121.305 120.200 -0.043 0.000 2.118 14 E HA -0.181 4.209 4.350 0.067 0.000 0.195 14 E C 2.170 178.784 176.600 0.023 0.000 0.992 14 E CA 1.346 57.754 56.400 0.012 0.000 0.804 14 E CB -0.409 29.308 29.700 0.028 0.000 0.741 14 E HN 0.625 nan 8.360 nan 0.000 0.458 15 G N -0.142 108.660 108.800 0.003 0.000 2.776 15 G HA2 -0.161 3.839 3.960 0.067 0.000 0.209 15 G HA3 -0.161 3.839 3.960 0.067 0.000 0.209 15 G C 1.091 175.993 174.900 0.004 0.000 1.145 15 G CA 0.345 45.447 45.100 0.004 0.000 0.791 15 G HN 0.278 nan 8.290 nan 0.000 0.530 16 C N 0.264 119.575 119.300 0.017 0.000 3.336 16 C HA 0.434 4.934 4.460 0.067 0.000 0.291 16 C C 0.538 175.592 174.990 0.106 0.000 1.363 16 C CA -0.832 58.205 59.018 0.032 0.000 1.737 16 C CB -0.554 27.164 27.740 -0.037 0.000 2.274 16 C HN 0.248 nan 8.230 nan 0.000 0.663 17 M N 2.519 122.172 119.600 0.089 0.000 2.185 17 M HA 0.464 4.984 4.480 0.067 0.000 0.357 17 M C -0.017 176.343 176.300 0.100 0.000 1.260 17 M CA 0.335 55.681 55.300 0.077 0.000 1.124 17 M CB 0.330 32.963 32.600 0.055 0.000 1.600 17 M HN 0.223 nan 8.290 nan 0.000 0.467 18 V N 1.204 121.155 119.914 0.062 0.000 3.156 18 V HA 0.674 4.834 4.120 0.067 0.000 0.310 18 V C -0.972 175.113 176.094 -0.016 0.000 1.234 18 V CA -1.032 61.278 62.300 0.017 0.000 1.065 18 V CB 2.137 33.929 31.823 -0.051 0.000 1.088 18 V HN 0.852 nan 8.190 nan 0.000 0.451 19 Q N 0.320 120.098 119.800 -0.036 0.000 2.312 19 Q HA 0.750 5.130 4.340 0.067 0.000 0.263 19 Q C -1.848 174.124 176.000 -0.048 0.000 0.995 19 Q CA -0.632 55.155 55.803 -0.027 0.000 0.853 19 Q CB 2.189 30.923 28.738 -0.006 0.000 1.300 19 Q HN 0.785 nan 8.270 nan 0.000 0.448 20 V N 3.018 122.910 119.914 -0.036 0.000 2.540 20 V HA 0.534 4.694 4.120 0.067 0.000 0.302 20 V C -0.581 175.522 176.094 0.014 0.000 1.035 20 V CA -0.508 61.778 62.300 -0.025 0.000 0.873 20 V CB 2.078 33.871 31.823 -0.049 0.000 0.992 20 V HN 0.866 nan 8.190 nan 0.000 0.428 21 T N 3.144 117.721 114.554 0.038 0.000 2.861 21 T HA 0.514 4.904 4.350 0.067 0.000 0.287 21 T C -1.075 173.649 174.700 0.039 0.000 1.003 21 T CA -0.401 61.719 62.100 0.034 0.000 0.977 21 T CB 1.527 70.401 68.868 0.010 0.000 0.996 21 T HN 0.794 nan 8.240 nan 0.000 0.448 22 C N 3.029 122.333 119.300 0.006 0.000 2.516 22 C HA 0.759 5.259 4.460 0.067 0.000 0.338 22 C C 1.197 176.140 174.990 -0.079 0.000 1.132 22 C CA 0.975 59.937 59.018 -0.093 0.000 1.310 22 C CB -0.377 27.317 27.740 -0.076 0.000 1.898 22 C HN 1.321 nan 8.230 nan 0.000 0.452 23 G N 5.141 113.875 108.800 -0.111 0.000 2.591 23 G HA2 -0.285 3.715 3.960 0.067 0.000 0.298 23 G HA3 -0.285 3.715 3.960 0.067 0.000 0.298 23 G C 0.821 175.698 174.900 -0.039 0.000 1.195 23 G CA 1.292 46.347 45.100 -0.074 0.000 0.989 23 G HN 1.850 nan 8.290 nan 0.000 0.551 24 T N -2.232 112.310 114.554 -0.020 0.000 3.092 24 T HA 0.502 4.893 4.350 0.067 0.000 0.258 24 T C 0.743 175.451 174.700 0.012 0.000 1.031 24 T CA 1.256 63.353 62.100 -0.004 0.000 0.925 24 T CB 0.349 69.216 68.868 -0.003 0.000 1.036 24 T HN 0.722 nan 8.240 nan 0.000 0.544 25 T N 2.779 117.344 114.554 0.018 0.000 2.799 25 T HA 0.544 4.934 4.350 0.067 0.000 0.286 25 T C -0.485 174.241 174.700 0.042 0.000 0.973 25 T CA -0.198 61.927 62.100 0.041 0.000 1.035 25 T CB 1.451 70.358 68.868 0.065 0.000 0.932 25 T HN 0.173 nan 8.240 nan 0.000 0.469 26 T N 4.401 118.985 114.554 0.049 0.000 2.848 26 T HA 0.696 5.086 4.350 0.067 0.000 0.285 26 T C -0.891 173.839 174.700 0.050 0.000 0.995 26 T CA -0.673 61.453 62.100 0.043 0.000 0.970 26 T CB 0.881 69.774 68.868 0.041 0.000 0.976 26 T HN 0.490 nan 8.240 nan 0.000 0.441 27 L N 0.884 122.122 121.223 0.025 0.000 2.656 27 L HA 0.732 5.112 4.340 0.067 0.000 0.252 27 L C -0.779 176.075 176.870 -0.026 0.000 1.129 27 L CA -1.174 53.669 54.840 0.006 0.000 0.962 27 L CB 0.631 42.681 42.059 -0.015 0.000 1.565 27 L HN 0.306 nan 8.230 nan 0.000 0.389 28 N N -0.350 118.316 118.700 -0.056 0.000 2.508 28 N HA 0.690 5.471 4.740 0.067 0.000 0.285 28 N C -0.533 174.923 175.510 -0.091 0.000 1.144 28 N CA 0.096 53.110 53.050 -0.060 0.000 0.978 28 N CB 1.805 40.256 38.487 -0.059 0.000 1.180 28 N HN 0.990 nan 8.380 nan 0.000 0.484 29 G N -0.019 108.739 108.800 -0.069 0.000 2.574 29 G HA2 0.525 4.526 3.960 0.067 0.000 0.299 29 G HA3 0.525 4.526 3.960 0.067 0.000 0.299 29 G C -1.543 173.337 174.900 -0.034 0.000 1.298 29 G CA -0.424 44.630 45.100 -0.075 0.000 0.952 29 G HN 0.367 nan 8.290 nan 0.000 0.477 30 L N 0.991 122.201 121.223 -0.021 0.000 2.280 30 L HA 0.693 5.073 4.340 0.067 0.000 0.287 30 L C -1.346 175.607 176.870 0.137 0.000 1.023 30 L CA -1.060 53.760 54.840 -0.034 0.000 0.819 30 L CB 1.154 43.063 42.059 -0.250 0.000 1.212 30 L HN 0.561 nan 8.230 nan 0.000 0.420 31 W N 7.976 129.220 121.300 -0.092 0.000 2.283 31 W HA 0.586 5.286 4.660 0.066 0.000 0.317 31 W C -1.827 174.643 176.519 -0.082 0.000 1.042 31 W CA -1.299 56.009 57.345 -0.061 0.000 1.348 31 W CB 0.622 30.049 29.460 -0.055 0.000 1.216 31 W HN 0.361 nan 8.180 nan 0.000 0.404 32 L N 8.213 129.464 121.223 0.047 0.000 2.349 32 L HA 0.285 4.665 4.340 0.067 0.000 0.278 32 L C 0.431 177.266 176.870 -0.059 0.000 0.996 32 L CA -0.740 53.987 54.840 -0.188 0.000 0.825 32 L CB 1.664 43.491 42.059 -0.387 0.000 1.243 32 L HN 0.437 nan 8.230 nan 0.000 0.412 33 D N 1.797 122.097 120.400 -0.166 0.000 3.685 33 D HA -0.270 4.410 4.640 0.067 0.000 0.152 33 D C 0.322 176.649 176.300 0.045 0.000 0.966 33 D CA 2.045 56.013 54.000 -0.053 0.000 1.085 33 D CB -0.271 40.571 40.800 0.069 0.000 0.521 33 D HN 0.932 nan 8.370 nan 0.000 0.543 34 D N 0.586 121.070 120.400 0.139 0.000 2.525 34 D HA 0.204 4.884 4.640 0.067 0.000 0.229 34 D C -0.368 176.036 176.300 0.173 0.000 1.202 34 D CA 0.049 54.183 54.000 0.223 0.000 0.828 34 D CB 0.011 40.888 40.800 0.128 0.000 1.008 34 D HN 0.124 nan 8.370 nan 0.000 0.493 35 T N -0.426 114.238 114.554 0.183 0.000 2.876 35 T HA 0.507 4.897 4.350 0.067 0.000 0.289 35 T C -0.669 174.032 174.700 0.001 0.000 1.014 35 T CA -0.628 61.460 62.100 -0.021 0.000 0.986 35 T CB 2.489 71.253 68.868 -0.174 0.000 1.021 35 T HN -0.134 nan 8.240 nan 0.000 0.458 36 V N 3.452 123.231 119.914 -0.225 0.000 2.448 36 V HA 0.476 4.636 4.120 0.067 0.000 0.295 36 V C -1.319 174.570 176.094 -0.343 0.000 1.025 36 V CA -0.893 61.310 62.300 -0.162 0.000 0.859 36 V CB 0.994 32.694 31.823 -0.205 0.000 0.988 36 V HN 0.831 nan 8.190 nan 0.000 0.431 37 Y N 3.678 123.902 120.300 -0.127 0.000 2.360 37 Y HA 0.716 5.308 4.550 0.070 0.000 0.337 37 Y C 0.434 176.200 175.900 -0.223 0.000 1.039 37 Y CA -0.612 57.379 58.100 -0.181 0.000 1.109 37 Y CB 1.849 40.180 38.460 -0.215 0.000 1.201 37 Y HN 0.872 nan 8.280 nan 0.000 0.458 38 C N 1.321 120.551 119.300 -0.118 0.000 3.311 38 C HA 0.629 5.129 4.460 0.067 0.000 0.325 38 C C -3.119 171.686 174.990 -0.307 0.000 1.352 38 C CA -2.721 56.165 59.018 -0.219 0.000 1.308 38 C CB 1.653 29.271 27.740 -0.204 0.000 1.619 38 C HN 0.511 nan 8.230 nan 0.000 0.469 39 P HA 0.214 nan 4.420 nan 0.000 0.265 39 P C 0.735 177.765 177.300 -0.451 0.000 1.193 39 P CA 0.121 62.790 63.100 -0.718 0.000 0.765 39 P CB 0.467 31.395 31.700 -1.286 0.000 0.823 40 R N 3.101 123.435 120.500 -0.277 0.000 2.235 40 R HA -0.152 4.229 4.340 0.067 0.000 0.213 40 R C 1.201 177.529 176.300 0.046 0.000 1.059 40 R CA 1.367 57.380 56.100 -0.144 0.000 0.997 40 R CB -1.063 29.103 30.300 -0.224 0.000 0.884 40 R HN 0.559 nan 8.270 nan 0.000 0.462 41 H N -0.425 118.696 119.070 0.086 0.000 2.567 41 H HA 0.044 4.640 4.556 0.066 0.000 0.276 41 H C 1.557 176.986 175.328 0.169 0.000 1.016 41 H CA 0.457 56.677 56.048 0.286 0.000 1.186 41 H CB -0.218 29.687 29.762 0.239 0.000 1.351 41 H HN 0.092 nan 8.280 nan 0.000 0.605 42 V N 1.377 121.370 119.914 0.133 0.000 3.078 42 V HA -0.097 4.063 4.120 0.067 0.000 0.265 42 V C 1.727 177.922 176.094 0.167 0.000 1.122 42 V CA 1.435 63.818 62.300 0.139 0.000 1.141 42 V CB -0.680 31.172 31.823 0.048 0.000 0.735 42 V HN 0.767 nan 8.190 nan 0.000 0.498 43 I N -2.929 117.767 120.570 0.209 0.000 3.883 43 I HA 0.247 4.458 4.170 0.067 0.000 0.326 43 I C 0.876 177.044 176.117 0.084 0.000 1.283 43 I CA -0.365 61.018 61.300 0.138 0.000 1.161 43 I CB -0.727 37.379 38.000 0.177 0.000 1.012 43 I HN 0.103 nan 8.210 nan 0.000 0.421 44 C N 2.612 121.987 119.300 0.126 0.000 2.605 44 C HA 0.521 5.021 4.460 0.067 0.000 0.404 44 C C 1.256 176.258 174.990 0.020 0.000 1.284 44 C CA 0.036 59.079 59.018 0.042 0.000 2.199 44 C CB 0.679 28.463 27.740 0.073 0.000 2.647 44 C HN 0.639 nan 8.230 nan 0.000 0.604 45 T N -0.414 114.131 114.554 -0.016 0.000 2.940 45 T HA 0.589 4.980 4.350 0.067 0.000 0.288 45 T C 0.961 175.650 174.700 -0.019 0.000 1.045 45 T CA -0.055 62.035 62.100 -0.016 0.000 1.018 45 T CB 1.399 70.250 68.868 -0.028 0.000 1.151 45 T HN 0.750 nan 8.240 nan 0.000 0.529 46 A N 0.598 123.409 122.820 -0.015 0.000 1.927 46 A HA -0.133 4.227 4.320 0.067 0.000 0.220 46 A C 1.945 179.516 177.584 -0.022 0.000 1.185 46 A CA 1.611 53.639 52.037 -0.016 0.000 0.639 46 A CB -0.876 18.117 19.000 -0.011 0.000 0.820 46 A HN 0.834 nan 8.150 nan 0.000 0.451 47 E N -0.046 120.138 120.200 -0.027 0.000 2.476 47 E HA -0.002 4.388 4.350 0.067 0.000 0.191 47 E C 0.219 176.793 176.600 -0.043 0.000 1.064 47 E CA 0.363 56.745 56.400 -0.031 0.000 0.866 47 E CB -0.045 29.638 29.700 -0.028 0.000 0.952 47 E HN 0.622 nan 8.360 nan 0.000 0.492 48 D N -0.373 119.995 120.400 -0.054 0.000 2.392 48 D HA 0.051 4.731 4.640 0.067 0.000 0.206 48 D C 1.807 178.056 176.300 -0.085 0.000 1.046 48 D CA 0.018 53.966 54.000 -0.086 0.000 0.865 48 D CB 0.224 40.956 40.800 -0.115 0.000 0.969 48 D HN 0.049 nan 8.370 nan 0.000 0.509 49 M N 0.639 120.210 119.600 -0.049 0.000 2.088 49 M HA -0.140 4.380 4.480 0.067 0.000 0.256 49 M C 2.296 178.585 176.300 -0.020 0.000 1.071 49 M CA 1.220 56.503 55.300 -0.028 0.000 1.097 49 M CB -1.118 31.470 32.600 -0.021 0.000 1.315 49 M HN 0.071 nan 8.290 nan 0.000 0.406 50 L N -0.887 120.322 121.223 -0.022 0.000 2.046 50 L HA -0.161 4.219 4.340 0.067 0.000 0.208 50 L C 0.790 177.651 176.870 -0.014 0.000 1.077 50 L CA 1.057 55.889 54.840 -0.014 0.000 0.747 50 L CB -0.467 41.584 42.059 -0.014 0.000 0.896 50 L HN 0.395 nan 8.230 nan 0.000 0.432 51 N N -0.475 118.206 118.700 -0.032 0.000 2.697 51 N HA 0.180 4.960 4.740 0.067 0.000 0.253 51 N C -2.633 172.833 175.510 -0.074 0.000 1.604 51 N CA -1.133 51.897 53.050 -0.033 0.000 0.772 51 N CB 0.809 39.282 38.487 -0.024 0.000 1.267 51 N HN -0.101 nan 8.380 nan 0.000 0.510 52 P HA 0.237 nan 4.420 nan 0.000 0.284 52 P C -1.039 176.101 177.300 -0.267 0.000 1.253 52 P CA -0.327 62.601 63.100 -0.287 0.000 0.800 52 P CB 1.059 32.430 31.700 -0.548 0.000 0.961 53 N N 2.662 121.231 118.700 -0.219 0.000 2.707 53 N HA 0.079 4.859 4.740 0.067 0.000 0.235 53 N C 0.584 176.037 175.510 -0.094 0.000 1.028 53 N CA -0.374 52.625 53.050 -0.085 0.000 0.906 53 N CB 0.173 38.639 38.487 -0.034 0.000 1.131 53 N HN 0.249 nan 8.380 nan 0.000 0.509 54 Y N 1.314 121.639 120.300 0.043 0.000 2.241 54 Y HA -0.220 4.371 4.550 0.070 0.000 0.286 54 Y C 2.349 178.279 175.900 0.050 0.000 1.166 54 Y CA 1.459 59.591 58.100 0.054 0.000 1.203 54 Y CB 0.130 38.629 38.460 0.066 0.000 0.977 54 Y HN 0.601 nan 8.280 nan 0.000 0.529 55 E N 0.434 120.737 120.200 0.171 0.000 2.051 55 E HA -0.270 4.120 4.350 0.067 0.000 0.192 55 E C 1.634 178.280 176.600 0.075 0.000 0.991 55 E CA 1.632 58.099 56.400 0.112 0.000 0.799 55 E CB -0.180 29.569 29.700 0.081 0.000 0.748 55 E HN 0.500 nan 8.360 nan 0.000 0.449 56 D N -0.196 120.230 120.400 0.043 0.000 2.117 56 D HA -0.111 4.569 4.640 0.067 0.000 0.198 56 D C 2.137 178.444 176.300 0.012 0.000 0.982 56 D CA 0.962 54.973 54.000 0.018 0.000 0.828 56 D CB -0.004 40.793 40.800 -0.004 0.000 0.967 56 D HN 0.209 nan 8.370 nan 0.000 0.464 57 L N -0.135 121.088 121.223 -0.000 0.000 2.093 57 L HA -0.099 4.281 4.340 0.067 0.000 0.208 57 L C 2.248 179.141 176.870 0.038 0.000 1.085 57 L CA 0.385 55.219 54.840 -0.009 0.000 0.755 57 L CB -0.296 41.730 42.059 -0.055 0.000 0.904 57 L HN 0.217 nan 8.230 nan 0.000 0.435 58 L N -0.320 120.961 121.223 0.098 0.000 2.131 58 L HA -0.109 4.271 4.340 0.067 0.000 0.206 58 L C 2.213 179.162 176.870 0.133 0.000 1.087 58 L CA 1.315 56.244 54.840 0.147 0.000 0.767 58 L CB -0.302 41.880 42.059 0.205 0.000 0.917 58 L HN 0.079 nan 8.230 nan 0.000 0.441 59 I N -0.137 120.492 120.570 0.098 0.000 2.423 59 I HA -0.249 3.961 4.170 0.067 0.000 0.254 59 I C 2.257 178.407 176.117 0.055 0.000 1.151 59 I CA 1.409 62.761 61.300 0.085 0.000 1.421 59 I CB -0.338 37.694 38.000 0.053 0.000 1.079 59 I HN 0.238 nan 8.210 nan 0.000 0.431 60 R N 0.342 120.854 120.500 0.020 0.000 2.323 60 R HA 0.052 4.433 4.340 0.067 0.000 0.198 60 R C 0.152 176.411 176.300 -0.068 0.000 0.988 60 R CA 0.252 56.339 56.100 -0.021 0.000 1.041 60 R CB -0.096 30.184 30.300 -0.034 0.000 0.926 60 R HN 0.157 nan 8.270 nan 0.000 0.476 61 K N 0.841 121.198 120.400 -0.070 0.000 2.123 61 K HA 0.287 4.647 4.320 0.067 0.000 0.248 61 K C 0.241 176.730 176.600 -0.185 0.000 0.969 61 K CA -0.339 55.821 56.287 -0.212 0.000 0.882 61 K CB 1.925 34.240 32.500 -0.308 0.000 1.080 61 K HN -0.025 nan 8.250 nan 0.000 0.441 62 S N -0.114 115.379 115.700 -0.345 0.000 2.798 62 S HA 0.332 4.842 4.470 0.067 0.000 0.312 62 S C 0.690 175.127 174.600 -0.273 0.000 1.122 62 S CA -0.689 57.360 58.200 -0.252 0.000 0.949 62 S CB 0.937 63.849 63.200 -0.481 0.000 1.235 62 S HN 0.432 nan 8.310 nan 0.000 0.552 63 N N 1.470 120.171 118.700 0.001 0.000 2.244 63 N HA -0.098 4.682 4.740 0.067 0.000 0.183 63 N C 1.479 177.055 175.510 0.110 0.000 1.016 63 N CA 1.527 54.666 53.050 0.149 0.000 0.866 63 N CB -0.732 37.894 38.487 0.231 0.000 0.980 63 N HN 0.842 nan 8.380 nan 0.000 0.430 64 H N -1.384 117.693 119.070 0.012 0.000 2.547 64 H HA 0.306 4.902 4.556 0.067 0.000 0.266 64 H C 0.938 176.204 175.328 -0.104 0.000 0.988 64 H CA 0.265 56.298 56.048 -0.024 0.000 1.147 64 H CB -0.186 29.561 29.762 -0.025 0.000 1.365 64 H HN -0.036 nan 8.280 nan 0.000 0.589 65 S N 0.232 115.681 115.700 -0.419 0.000 2.489 65 S HA 0.066 4.576 4.470 0.067 0.000 0.228 65 S C -0.000 174.232 174.600 -0.614 0.000 0.995 65 S CA 0.196 58.059 58.200 -0.561 0.000 0.934 65 S CB -0.187 62.532 63.200 -0.801 0.000 0.771 65 S HN 0.190 nan 8.310 nan 0.000 0.522 66 F N 1.107 120.970 119.950 -0.145 0.000 2.436 66 F HA 0.595 5.163 4.527 0.068 0.000 0.340 66 F C -0.314 175.436 175.800 -0.083 0.000 1.113 66 F CA -1.291 56.639 58.000 -0.117 0.000 1.022 66 F CB 1.107 40.022 39.000 -0.142 0.000 1.128 66 F HN -0.096 nan 8.300 nan 0.000 0.466 67 L N 4.541 125.823 121.223 0.099 0.000 2.325 67 L HA 0.724 5.104 4.340 0.067 0.000 0.281 67 L C -1.255 175.613 176.870 -0.003 0.000 1.004 67 L CA -0.584 54.273 54.840 0.028 0.000 0.823 67 L CB 1.434 43.494 42.059 0.002 0.000 1.236 67 L HN 0.367 nan 8.230 nan 0.000 0.415 68 V N 5.233 125.113 119.914 -0.056 0.000 2.409 68 V HA 0.501 4.661 4.120 0.067 0.000 0.291 68 V C -0.367 175.638 176.094 -0.148 0.000 1.020 68 V CA -0.520 61.704 62.300 -0.127 0.000 0.848 68 V CB 1.491 33.184 31.823 -0.216 0.000 0.990 68 V HN 0.814 nan 8.190 nan 0.000 0.430 69 Q N 3.265 122.990 119.800 -0.125 0.000 2.333 69 Q HA 0.749 5.129 4.340 0.067 0.000 0.268 69 Q C -0.682 175.253 176.000 -0.109 0.000 1.007 69 Q CA -0.623 55.118 55.803 -0.103 0.000 0.810 69 Q CB 1.859 30.568 28.738 -0.048 0.000 1.264 69 Q HN 0.887 nan 8.270 nan 0.000 0.452 70 A N 3.663 126.410 122.820 -0.121 0.000 2.316 70 A HA 0.708 5.068 4.320 0.067 0.000 0.324 70 A C 0.636 178.236 177.584 0.026 0.000 1.375 70 A CA 0.346 52.353 52.037 -0.049 0.000 0.882 70 A CB 0.221 19.153 19.000 -0.113 0.000 1.152 70 A HN 1.113 nan 8.150 nan 0.000 0.512 71 G N 2.201 111.027 108.800 0.042 0.000 2.574 71 G HA2 -0.352 3.648 3.960 0.067 0.000 0.301 71 G HA3 -0.352 3.648 3.960 0.067 0.000 0.301 71 G C 0.861 175.779 174.900 0.029 0.000 1.166 71 G CA 0.518 45.647 45.100 0.048 0.000 0.971 71 G HN 0.997 nan 8.290 nan 0.000 0.542 72 N N 0.756 119.474 118.700 0.029 0.000 2.273 72 N HA 0.344 5.124 4.740 0.067 0.000 0.231 72 N C -0.221 175.296 175.510 0.011 0.000 1.134 72 N CA 0.596 53.658 53.050 0.019 0.000 0.856 72 N CB 0.382 38.883 38.487 0.023 0.000 1.068 72 N HN 0.416 nan 8.380 nan 0.000 0.510 73 V N 1.378 121.295 119.914 0.005 0.000 2.555 73 V HA 0.362 4.522 4.120 0.067 0.000 0.302 73 V C -0.252 175.813 176.094 -0.048 0.000 1.038 73 V CA -0.890 61.404 62.300 -0.009 0.000 0.887 73 V CB 2.147 33.977 31.823 0.012 0.000 0.991 73 V HN 0.052 nan 8.190 nan 0.000 0.434 74 Q N 3.250 123.021 119.800 -0.049 0.000 2.257 74 Q HA 0.545 4.926 4.340 0.067 0.000 0.255 74 Q C -1.265 174.674 176.000 -0.101 0.000 0.920 74 Q CA -0.673 55.087 55.803 -0.072 0.000 0.927 74 Q CB 2.139 30.850 28.738 -0.044 0.000 1.229 74 Q HN 0.445 nan 8.270 nan 0.000 0.433 75 L N 2.179 123.305 121.223 -0.162 0.000 2.295 75 L HA 0.406 4.786 4.340 0.067 0.000 0.285 75 L C 0.419 177.212 176.870 -0.128 0.000 1.035 75 L CA -0.117 54.604 54.840 -0.198 0.000 0.806 75 L CB 1.161 42.978 42.059 -0.404 0.000 1.214 75 L HN 0.361 nan 8.230 nan 0.000 0.426 76 R N 2.563 123.015 120.500 -0.080 0.000 2.265 76 R HA 0.463 4.843 4.340 0.067 0.000 0.314 76 R C -1.126 175.155 176.300 -0.033 0.000 1.053 76 R CA -0.552 55.526 56.100 -0.037 0.000 0.931 76 R CB 0.861 31.153 30.300 -0.013 0.000 1.024 76 R HN 0.434 nan 8.270 nan 0.000 0.457 77 V N 7.670 127.582 119.914 -0.004 0.000 2.488 77 V HA 0.093 4.253 4.120 0.067 0.000 0.277 77 V C 1.207 177.330 176.094 0.048 0.000 1.046 77 V CA -0.044 62.260 62.300 0.007 0.000 0.986 77 V CB 1.065 32.914 31.823 0.043 0.000 0.989 77 V HN 0.797 nan 8.190 nan 0.000 0.475 78 I N 1.652 122.242 120.570 0.033 0.000 4.009 78 I HA 0.758 4.968 4.170 0.067 0.000 0.331 78 I C 0.535 176.682 176.117 0.051 0.000 1.462 78 I CA -0.096 61.233 61.300 0.047 0.000 1.117 78 I CB 0.568 38.584 38.000 0.026 0.000 1.091 78 I HN 0.647 nan 8.210 nan 0.000 0.410 79 G N 1.671 110.512 108.800 0.068 0.000 2.404 79 G HA2 0.415 4.415 3.960 0.067 0.000 0.298 79 G HA3 0.415 4.415 3.960 0.067 0.000 0.298 79 G C -1.709 173.225 174.900 0.056 0.000 1.577 79 G CA -0.573 44.553 45.100 0.044 0.000 0.847 79 G HN 0.520 nan 8.290 nan 0.000 0.598 80 H N -1.525 117.499 119.070 -0.076 0.000 3.046 80 H HA 0.863 5.459 4.556 0.066 0.000 0.363 80 H C -0.739 174.529 175.328 -0.099 0.000 1.203 80 H CA -0.481 55.478 56.048 -0.148 0.000 1.169 80 H CB 1.630 31.278 29.762 -0.190 0.000 1.851 80 H HN 1.306 nan 8.280 nan 0.000 0.546 81 S N 2.317 117.959 115.700 -0.097 0.000 2.570 81 S HA 0.493 5.003 4.470 0.067 0.000 0.270 81 S C -0.754 173.816 174.600 -0.050 0.000 1.149 81 S CA -1.100 57.045 58.200 -0.091 0.000 0.837 81 S CB 2.506 65.645 63.200 -0.102 0.000 1.124 81 S HN 0.781 nan 8.310 nan 0.000 0.465 82 M N 2.064 121.653 119.600 -0.019 0.000 2.205 82 M HA 0.474 4.994 4.480 0.067 0.000 0.344 82 M C -1.053 175.236 176.300 -0.019 0.000 1.085 82 M CA -0.229 55.063 55.300 -0.014 0.000 1.001 82 M CB 1.571 34.186 32.600 0.025 0.000 1.626 82 M HN 0.886 nan 8.290 nan 0.000 0.442 83 Q N 5.400 125.184 119.800 -0.027 0.000 2.401 83 Q HA 0.302 4.682 4.340 0.067 0.000 0.260 83 Q C -0.460 175.518 176.000 -0.035 0.000 1.034 83 Q CA -0.394 55.401 55.803 -0.015 0.000 0.737 83 Q CB 0.677 29.424 28.738 0.015 0.000 1.227 83 Q HN 1.082 nan 8.270 nan 0.000 0.488 84 N N 1.382 120.062 118.700 -0.034 0.000 1.293 84 N HA -0.289 4.492 4.740 0.067 0.000 0.140 84 N C 0.100 175.563 175.510 -0.077 0.000 0.753 84 N CA 1.872 54.894 53.050 -0.048 0.000 0.979 84 N CB -1.212 37.237 38.487 -0.063 0.000 1.228 84 N HN 0.685 nan 8.380 nan 0.000 0.509 85 C N 1.054 120.291 119.300 -0.105 0.000 2.625 85 C HA 0.433 4.933 4.460 0.067 0.000 0.285 85 C C 0.506 175.439 174.990 -0.096 0.000 1.279 85 C CA -0.318 58.620 59.018 -0.132 0.000 1.698 85 C CB -1.430 26.232 27.740 -0.130 0.000 1.821 85 C HN 0.210 nan 8.230 nan 0.000 0.600 86 L N 0.368 121.534 121.223 -0.095 0.000 2.322 86 L HA 0.585 4.965 4.340 0.067 0.000 0.269 86 L C -0.317 176.496 176.870 -0.095 0.000 1.012 86 L CA -0.342 54.445 54.840 -0.088 0.000 0.815 86 L CB 0.933 42.959 42.059 -0.055 0.000 1.295 86 L HN -0.056 nan 8.230 nan 0.000 0.438 87 L N 2.557 123.702 121.223 -0.131 0.000 2.307 87 L HA 0.505 4.885 4.340 0.067 0.000 0.284 87 L C -0.463 176.274 176.870 -0.222 0.000 1.023 87 L CA -0.438 54.300 54.840 -0.170 0.000 0.810 87 L CB 1.487 43.411 42.059 -0.226 0.000 1.231 87 L HN 0.621 nan 8.230 nan 0.000 0.423 88 R N 5.343 125.702 120.500 -0.236 0.000 2.288 88 R HA 0.554 4.934 4.340 0.067 0.000 0.326 88 R C -0.983 175.127 176.300 -0.317 0.000 0.959 88 R CA -0.520 55.375 56.100 -0.340 0.000 0.834 88 R CB 1.316 31.461 30.300 -0.259 0.000 1.157 88 R HN 0.478 nan 8.270 nan 0.000 0.470 89 L N 3.186 124.188 121.223 -0.368 0.000 2.272 89 L HA 0.428 4.809 4.340 0.067 0.000 0.289 89 L C 0.046 176.785 176.870 -0.218 0.000 1.032 89 L CA -0.961 53.699 54.840 -0.301 0.000 0.810 89 L CB 1.245 43.089 42.059 -0.358 0.000 1.205 89 L HN 0.264 nan 8.230 nan 0.000 0.422 90 K N 3.191 123.510 120.400 -0.136 0.000 2.234 90 K HA 0.503 4.863 4.320 0.067 0.000 0.282 90 K C -0.694 175.870 176.600 -0.059 0.000 1.039 90 K CA -0.394 55.845 56.287 -0.080 0.000 0.928 90 K CB 1.175 33.647 32.500 -0.048 0.000 1.039 90 K HN 0.406 nan 8.250 nan 0.000 0.470 91 V N 0.516 120.409 119.914 -0.034 0.000 2.960 91 V HA 0.428 4.589 4.120 0.067 0.000 0.315 91 V C 0.290 176.396 176.094 0.021 0.000 1.087 91 V CA -0.676 61.599 62.300 -0.040 0.000 0.982 91 V CB 1.844 33.587 31.823 -0.134 0.000 1.039 91 V HN 0.854 nan 8.190 nan 0.000 0.437 92 D N 0.297 120.704 120.400 0.012 0.000 2.378 92 D HA 0.015 4.695 4.640 0.067 0.000 0.222 92 D C 0.606 176.952 176.300 0.076 0.000 0.980 92 D CA 0.773 54.794 54.000 0.036 0.000 0.907 92 D CB -0.200 40.613 40.800 0.021 0.000 0.899 92 D HN 0.641 nan 8.370 nan 0.000 0.527 93 T N -0.497 114.134 114.554 0.128 0.000 2.863 93 T HA 0.437 4.827 4.350 0.067 0.000 0.285 93 T C -0.799 174.139 174.700 0.398 0.000 1.009 93 T CA -0.862 61.379 62.100 0.235 0.000 0.989 93 T CB 1.900 70.936 68.868 0.279 0.000 1.004 93 T HN -0.010 nan 8.240 nan 0.000 0.455 94 S N 2.524 118.374 115.700 0.249 0.000 2.499 94 S HA 0.267 4.777 4.470 0.067 0.000 0.279 94 S C 0.136 174.681 174.600 -0.092 0.000 1.219 94 S CA -0.765 57.511 58.200 0.126 0.000 1.062 94 S CB 0.164 63.385 63.200 0.036 0.000 0.978 94 S HN 0.622 nan 8.310 nan 0.000 0.489 95 N N 5.050 123.361 118.700 -0.648 0.000 2.434 95 N HA 0.170 4.951 4.740 0.067 0.000 0.268 95 N C -1.865 173.309 175.510 -0.559 0.000 1.256 95 N CA -1.616 50.651 53.050 -1.305 0.000 0.914 95 N CB 1.164 38.499 38.487 -1.920 0.000 1.088 95 N HN 0.378 nan 8.380 nan 0.000 0.478 96 P HA -0.048 nan 4.420 nan 0.000 0.223 96 P C 0.074 177.273 177.300 -0.168 0.000 1.151 96 P CA 1.339 64.332 63.100 -0.179 0.000 0.787 96 P CB 0.281 31.924 31.700 -0.095 0.000 0.788 97 K N -1.234 119.028 120.400 -0.230 0.000 2.410 97 K HA 0.141 4.501 4.320 0.067 0.000 0.200 97 K C 0.045 176.550 176.600 -0.157 0.000 1.023 97 K CA 0.043 56.236 56.287 -0.156 0.000 1.149 97 K CB -0.177 32.250 32.500 -0.122 0.000 0.859 97 K HN 0.035 nan 8.250 nan 0.000 0.514 98 T N 4.647 119.080 114.554 -0.202 0.000 2.829 98 T HA 0.047 4.437 4.350 0.067 0.000 0.293 98 T C -1.806 172.885 174.700 -0.014 0.000 0.970 98 T CA -0.727 61.293 62.100 -0.134 0.000 1.168 98 T CB 0.403 69.198 68.868 -0.122 0.000 0.911 98 T HN 0.193 nan 8.240 nan 0.000 0.535 99 P HA 0.333 nan 4.420 nan 0.000 0.284 99 P C -0.448 176.953 177.300 0.169 0.000 1.287 99 P CA -0.965 62.176 63.100 0.068 0.000 0.824 99 P CB 1.032 32.750 31.700 0.031 0.000 1.180 100 K N 0.797 121.250 120.400 0.088 0.000 2.448 100 K HA 0.144 4.504 4.320 0.067 0.000 0.278 100 K C -0.735 175.939 176.600 0.124 0.000 1.009 100 K CA 0.135 56.453 56.287 0.052 0.000 0.995 100 K CB -0.143 32.356 32.500 -0.002 0.000 0.917 100 K HN 0.576 nan 8.250 nan 0.000 0.481 101 Y N 0.330 120.612 120.300 -0.029 0.000 2.725 101 Y HA 0.501 5.090 4.550 0.064 0.000 0.333 101 Y C -1.879 173.998 175.900 -0.038 0.000 1.242 101 Y CA -1.289 56.807 58.100 -0.007 0.000 1.059 101 Y CB 1.068 39.625 38.460 0.162 0.000 1.306 101 Y HN 0.618 nan 8.280 nan 0.000 0.454 102 K N 0.895 121.382 120.400 0.145 0.000 2.579 102 K HA 0.548 4.908 4.320 0.067 0.000 0.284 102 K C -2.214 174.623 176.600 0.395 0.000 0.990 102 K CA -0.854 55.433 56.287 0.001 0.000 0.880 102 K CB 2.159 34.618 32.500 -0.068 0.000 1.488 102 K HN 0.702 nan 8.250 nan 0.000 0.425 103 F N 1.346 121.382 119.950 0.144 0.000 2.427 103 F HA 0.518 5.081 4.527 0.060 0.000 0.346 103 F C -0.299 175.535 175.800 0.057 0.000 1.120 103 F CA -1.272 56.798 58.000 0.117 0.000 1.033 103 F CB 2.209 41.239 39.000 0.051 0.000 1.126 103 F HN 0.054 nan 8.300 nan 0.000 0.462 104 V N 3.592 123.652 119.914 0.244 0.000 2.876 104 V HA 0.435 4.595 4.120 0.067 0.000 0.312 104 V C -0.529 175.638 176.094 0.122 0.000 1.085 104 V CA -1.045 61.337 62.300 0.137 0.000 0.945 104 V CB 2.346 34.222 31.823 0.088 0.000 1.017 104 V HN 0.688 nan 8.190 nan 0.000 0.428 105 R N 4.091 124.660 120.500 0.115 0.000 2.215 105 R HA 0.578 4.958 4.340 0.067 0.000 0.336 105 R C -0.178 176.251 176.300 0.216 0.000 0.996 105 R CA -0.493 55.713 56.100 0.176 0.000 0.847 105 R CB 0.688 31.037 30.300 0.082 0.000 1.127 105 R HN 0.827 nan 8.270 nan 0.000 0.465 106 I N 0.526 121.245 120.570 0.248 0.000 2.823 106 I HA 0.208 4.418 4.170 0.067 0.000 0.290 106 I C -0.229 175.990 176.117 0.170 0.000 1.091 106 I CA -0.732 60.644 61.300 0.127 0.000 1.365 106 I CB 0.891 38.903 38.000 0.020 0.000 1.427 106 I HN 0.388 nan 8.210 nan 0.000 0.583 107 Q N 2.874 122.746 119.800 0.120 0.000 2.205 107 Q HA 0.501 4.881 4.340 0.067 0.000 0.249 107 Q C -2.397 173.666 176.000 0.104 0.000 0.948 107 Q CA -2.053 53.831 55.803 0.136 0.000 0.895 107 Q CB 0.690 29.496 28.738 0.114 0.000 1.249 107 Q HN 0.462 nan 8.270 nan 0.000 0.458 108 P HA 0.032 nan 4.420 nan 0.000 0.265 108 P C 0.601 177.916 177.300 0.024 0.000 1.193 108 P CA 1.214 64.349 63.100 0.058 0.000 0.765 108 P CB 0.354 32.076 31.700 0.036 0.000 0.823 109 G N 0.766 109.560 108.800 -0.011 0.000 2.241 109 G HA2 -0.195 3.805 3.960 0.067 0.000 0.244 109 G HA3 -0.195 3.805 3.960 0.067 0.000 0.244 109 G C 0.173 175.066 174.900 -0.013 0.000 0.998 109 G CA -0.322 44.761 45.100 -0.028 0.000 0.621 109 G HN 0.515 nan 8.290 nan 0.000 0.519 110 Q N 1.295 121.108 119.800 0.021 0.000 2.382 110 Q HA 0.585 4.965 4.340 0.067 0.000 0.229 110 Q C 0.766 176.789 176.000 0.038 0.000 1.006 110 Q CA 0.715 56.545 55.803 0.044 0.000 0.916 110 Q CB 1.013 29.790 28.738 0.066 0.000 1.235 110 Q HN 0.740 nan 8.270 nan 0.000 0.512 111 T N -1.853 112.725 114.554 0.039 0.000 2.950 111 T HA 0.862 5.252 4.350 0.067 0.000 0.288 111 T C -0.422 174.333 174.700 0.092 0.000 1.035 111 T CA -0.719 61.343 62.100 -0.063 0.000 1.028 111 T CB 0.926 69.710 68.868 -0.140 0.000 1.109 111 T HN 0.484 nan 8.240 nan 0.000 0.514 112 F N -2.068 117.804 119.950 -0.130 0.000 2.741 112 F HA 0.743 5.309 4.527 0.065 0.000 0.311 112 F C -0.968 174.671 175.800 -0.268 0.000 1.149 112 F CA -1.281 56.629 58.000 -0.151 0.000 0.930 112 F CB 0.878 39.791 39.000 -0.144 0.000 1.312 112 F HN 0.576 nan 8.300 nan 0.000 0.450 113 S N 1.031 116.593 115.700 -0.229 0.000 2.554 113 S HA 0.730 5.241 4.470 0.067 0.000 0.278 113 S C -0.762 173.578 174.600 -0.433 0.000 1.242 113 S CA -0.684 57.214 58.200 -0.503 0.000 1.051 113 S CB 1.668 64.427 63.200 -0.735 0.000 0.986 113 S HN 0.549 nan 8.310 nan 0.000 0.502 114 V N 3.553 123.199 119.914 -0.446 0.000 2.448 114 V HA 0.396 4.556 4.120 0.067 0.000 0.295 114 V C -0.713 175.230 176.094 -0.251 0.000 1.025 114 V CA -0.727 61.402 62.300 -0.285 0.000 0.859 114 V CB 1.554 33.008 31.823 -0.616 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.431 115 L N 5.618 126.919 121.223 0.130 0.000 2.287 115 L HA 0.726 5.107 4.340 0.067 0.000 0.280 115 L C 0.655 177.585 176.870 0.099 0.000 1.055 115 L CA -0.187 54.741 54.840 0.147 0.000 0.863 115 L CB 0.580 42.804 42.059 0.275 0.000 1.245 115 L HN 0.750 nan 8.230 nan 0.000 0.432 116 A N 4.286 127.128 122.820 0.036 0.000 2.524 116 A HA 0.384 4.744 4.320 0.067 0.000 0.250 116 A C -0.032 177.583 177.584 0.051 0.000 1.078 116 A CA 0.031 52.111 52.037 0.072 0.000 0.761 116 A CB -0.164 18.920 19.000 0.140 0.000 1.012 116 A HN 0.829 nan 8.150 nan 0.000 0.500 117 C N 2.933 122.159 119.300 -0.122 0.000 2.797 117 C HA 0.838 5.339 4.460 0.067 0.000 0.306 117 C C -1.587 173.132 174.990 -0.452 0.000 1.207 117 C CA -0.683 58.266 59.018 -0.115 0.000 1.507 117 C CB 0.744 28.473 27.740 -0.019 0.000 2.028 117 C HN 0.784 nan 8.230 nan 0.000 0.475 118 Y N 4.079 124.440 120.300 0.101 0.000 2.421 118 Y HA 0.399 4.990 4.550 0.068 0.000 0.339 118 Y C 0.769 176.708 175.900 0.065 0.000 0.996 118 Y CA -0.591 57.562 58.100 0.089 0.000 1.046 118 Y CB 1.161 39.673 38.460 0.086 0.000 1.226 118 Y HN 0.819 nan 8.280 nan 0.000 0.445 119 N N 1.992 120.792 118.700 0.167 0.000 2.725 119 N HA -0.218 4.562 4.740 0.067 0.000 0.249 119 N C 1.020 176.575 175.510 0.076 0.000 1.103 119 N CA 1.497 54.612 53.050 0.108 0.000 0.707 119 N CB -1.027 37.529 38.487 0.115 0.000 1.043 119 N HN 1.284 nan 8.380 nan 0.000 0.553 120 G N -1.067 107.768 108.800 0.058 0.000 2.162 120 G HA2 -0.309 3.691 3.960 0.067 0.000 0.260 120 G HA3 -0.309 3.691 3.960 0.067 0.000 0.260 120 G C -0.064 174.875 174.900 0.066 0.000 0.976 120 G CA 0.727 45.854 45.100 0.046 0.000 0.655 120 G HN 0.910 nan 8.290 nan 0.000 0.533 121 S N 1.036 116.792 115.700 0.092 0.000 2.474 121 S HA 0.675 5.185 4.470 0.067 0.000 0.321 121 S C -2.487 172.189 174.600 0.126 0.000 1.080 121 S CA -1.353 56.909 58.200 0.104 0.000 1.106 121 S CB 1.731 64.996 63.200 0.109 0.000 0.984 121 S HN 0.068 nan 8.310 nan 0.000 0.464 122 P HA 0.130 nan 4.420 nan 0.000 0.268 122 P C 0.108 177.494 177.300 0.144 0.000 1.204 122 P CA -0.015 63.155 63.100 0.116 0.000 0.768 122 P CB 0.931 32.688 31.700 0.094 0.000 0.842 123 S N 1.699 117.510 115.700 0.185 0.000 2.554 123 S HA 0.477 4.987 4.470 0.067 0.000 0.227 123 S C 0.708 175.399 174.600 0.152 0.000 1.050 123 S CA 0.265 58.579 58.200 0.190 0.000 0.927 123 S CB 0.106 63.483 63.200 0.294 0.000 0.859 123 S HN 0.577 nan 8.310 nan 0.000 0.494 124 G N 0.184 109.076 108.800 0.154 0.000 2.601 124 G HA2 0.534 4.534 3.960 0.067 0.000 0.291 124 G HA3 0.534 4.534 3.960 0.067 0.000 0.291 124 G C -2.210 172.763 174.900 0.121 0.000 1.456 124 G CA -0.212 44.971 45.100 0.138 0.000 0.804 124 G HN 0.693 nan 8.290 nan 0.000 0.499 125 V N 0.929 120.908 119.914 0.108 0.000 2.760 125 V HA 0.928 5.088 4.120 0.067 0.000 0.309 125 V C -1.492 174.626 176.094 0.040 0.000 1.077 125 V CA -0.775 61.533 62.300 0.014 0.000 0.910 125 V CB 1.473 33.334 31.823 0.063 0.000 1.008 125 V HN 1.467 nan 8.190 nan 0.000 0.424 126 Y N 3.280 123.521 120.300 -0.098 0.000 2.656 126 Y HA 0.719 5.309 4.550 0.067 0.000 0.334 126 Y C -0.975 174.785 175.900 -0.234 0.000 1.179 126 Y CA -1.148 56.854 58.100 -0.162 0.000 1.050 126 Y CB 1.189 39.541 38.460 -0.181 0.000 1.308 126 Y HN 0.457 nan 8.280 nan 0.000 0.456 127 Q N 1.575 121.321 119.800 -0.091 0.000 2.227 127 Q HA 0.665 5.045 4.340 0.067 0.000 0.245 127 Q C -0.479 175.367 176.000 -0.257 0.000 0.926 127 Q CA -0.193 55.451 55.803 -0.266 0.000 0.895 127 Q CB 2.092 30.645 28.738 -0.307 0.000 1.230 127 Q HN 1.043 nan 8.270 nan 0.000 0.450 128 C N -1.411 117.601 119.300 -0.481 0.000 3.312 128 C HA 0.950 5.450 4.460 0.067 0.000 0.332 128 C C -1.059 173.548 174.990 -0.638 0.000 1.340 128 C CA -0.994 57.732 59.018 -0.487 0.000 1.265 128 C CB 1.056 28.542 27.740 -0.423 0.000 1.563 128 C HN 0.881 nan 8.230 nan 0.000 0.471 129 A N 1.875 124.427 122.820 -0.447 0.000 2.340 129 A HA 0.803 5.163 4.320 0.067 0.000 0.331 129 A C -0.408 177.035 177.584 -0.236 0.000 1.140 129 A CA -0.442 51.394 52.037 -0.335 0.000 0.801 129 A CB 1.140 19.999 19.000 -0.235 0.000 1.234 129 A HN 1.549 nan 8.150 nan 0.000 0.469 130 M N 3.173 122.714 119.600 -0.099 0.000 2.194 130 M HA 0.263 4.783 4.480 0.067 0.000 0.347 130 M C 0.303 176.576 176.300 -0.045 0.000 1.439 130 M CA -0.240 55.055 55.300 -0.009 0.000 1.131 130 M CB -0.190 32.429 32.600 0.031 0.000 1.733 130 M HN 0.616 nan 8.290 nan 0.000 0.467 131 R N 5.545 126.020 120.500 -0.042 0.000 2.774 131 R HA 0.197 4.577 4.340 0.067 0.000 0.269 131 R C -1.785 174.451 176.300 -0.107 0.000 1.068 131 R CA -1.854 54.206 56.100 -0.066 0.000 1.180 131 R CB -0.877 29.398 30.300 -0.041 0.000 1.077 131 R HN 0.455 nan 8.270 nan 0.000 0.513 132 P HA -0.107 nan 4.420 nan 0.000 0.220 132 P C 0.519 177.592 177.300 -0.378 0.000 1.148 132 P CA 1.202 64.183 63.100 -0.197 0.000 0.803 132 P CB 0.139 31.771 31.700 -0.113 0.000 0.782 133 N N -1.552 117.021 118.700 -0.212 0.000 2.370 133 N HA -0.111 4.669 4.740 0.067 0.000 0.198 133 N C 0.005 175.538 175.510 0.038 0.000 1.156 133 N CA 0.033 53.010 53.050 -0.121 0.000 0.839 133 N CB -1.275 37.239 38.487 0.045 0.000 0.989 133 N HN 0.219 nan 8.380 nan 0.000 0.468 134 H N -1.848 117.339 119.070 0.194 0.000 3.109 134 H HA -0.145 4.443 4.556 0.054 0.000 0.245 134 H C -0.249 175.301 175.328 0.370 0.000 1.187 134 H CA 1.275 57.494 56.048 0.285 0.000 1.136 134 H CB -2.554 27.409 29.762 0.335 0.000 1.243 134 H HN 0.661 nan 8.280 nan 0.000 0.328 135 T N -1.274 113.466 114.554 0.310 0.000 2.927 135 T HA 0.777 5.167 4.350 0.067 0.000 0.286 135 T C 0.666 175.448 174.700 0.136 0.000 1.040 135 T CA -0.599 61.644 62.100 0.238 0.000 1.010 135 T CB 3.056 72.011 68.868 0.145 0.000 1.177 135 T HN 0.382 nan 8.240 nan 0.000 0.546 136 I N -2.002 118.653 120.570 0.142 0.000 2.730 136 I HA 0.605 4.815 4.170 0.067 0.000 0.298 136 I C -0.859 175.344 176.117 0.143 0.000 1.089 136 I CA -1.394 59.949 61.300 0.073 0.000 1.041 136 I CB 2.386 40.389 38.000 0.005 0.000 1.235 136 I HN 0.526 nan 8.210 nan 0.000 0.423 137 K N 4.552 124.985 120.400 0.054 0.000 2.222 137 K HA 0.424 4.784 4.320 0.067 0.000 0.243 137 K C 0.311 176.955 176.600 0.074 0.000 1.160 137 K CA -0.282 56.046 56.287 0.068 0.000 1.090 137 K CB 0.983 33.464 32.500 -0.032 0.000 1.694 137 K HN 0.879 nan 8.250 nan 0.000 0.361 138 G N 0.101 109.073 108.800 0.287 0.000 2.583 138 G HA2 0.199 4.199 3.960 0.067 0.000 0.280 138 G HA3 0.199 4.199 3.960 0.067 0.000 0.280 138 G C -0.852 173.896 174.900 -0.253 0.000 1.376 138 G CA -0.483 44.595 45.100 -0.037 0.000 1.043 138 G HN 0.289 nan 8.290 nan 0.000 0.538 139 S N -0.568 114.700 115.700 -0.720 0.000 2.745 139 S HA 0.669 5.180 4.470 0.067 0.000 0.283 139 S C -1.508 172.733 174.600 -0.598 0.000 1.170 139 S CA -0.700 57.194 58.200 -0.510 0.000 1.119 139 S CB -0.333 62.512 63.200 -0.591 0.000 1.035 139 S HN 0.313 nan 8.310 nan 0.000 0.483 140 F N 3.659 123.529 119.950 -0.133 0.000 2.565 140 F HA 0.632 5.197 4.527 0.065 0.000 0.313 140 F C -0.089 175.816 175.800 0.175 0.000 1.091 140 F CA -0.876 57.104 58.000 -0.034 0.000 0.915 140 F CB 1.708 40.498 39.000 -0.350 0.000 1.208 140 F HN 0.263 nan 8.300 nan 0.000 0.453 141 L N 0.943 122.488 121.223 0.537 0.000 2.256 141 L HA 0.469 4.849 4.340 0.067 0.000 0.261 141 L C -0.310 176.829 176.870 0.448 0.000 1.022 141 L CA -1.213 53.862 54.840 0.391 0.000 0.828 141 L CB 1.732 43.917 42.059 0.210 0.000 1.374 141 L HN 0.564 nan 8.230 nan 0.000 0.436 142 N N 0.213 119.089 118.700 0.292 0.000 2.356 142 N HA 0.152 4.932 4.740 0.067 0.000 0.252 142 N C 0.727 176.445 175.510 0.346 0.000 1.241 142 N CA 1.061 54.262 53.050 0.251 0.000 0.861 142 N CB 0.364 38.945 38.487 0.156 0.000 1.075 142 N HN 0.908 nan 8.380 nan 0.000 0.461 143 G N 0.170 109.136 108.800 0.276 0.000 2.175 143 G HA2 -0.329 3.671 3.960 0.067 0.000 0.244 143 G HA3 -0.329 3.671 3.960 0.067 0.000 0.244 143 G C 0.836 175.825 174.900 0.149 0.000 0.982 143 G CA 0.398 45.662 45.100 0.273 0.000 0.641 143 G HN 0.667 nan 8.290 nan 0.000 0.527 144 S N -1.018 114.746 115.700 0.107 0.000 2.527 144 S HA 0.257 4.767 4.470 0.067 0.000 0.222 144 S C 1.322 175.916 174.600 -0.010 0.000 0.985 144 S CA 0.595 58.707 58.200 -0.147 0.000 0.921 144 S CB -0.196 63.074 63.200 0.116 0.000 0.772 144 S HN 0.837 nan 8.310 nan 0.000 0.529 145 C N 2.362 121.678 119.300 0.027 0.000 2.634 145 C HA 0.530 5.030 4.460 0.067 0.000 0.417 145 C C 1.946 176.848 174.990 -0.146 0.000 1.334 145 C CA 0.745 59.714 59.018 -0.083 0.000 1.829 145 C CB -0.579 27.142 27.740 -0.032 0.000 2.665 145 C HN 0.926 nan 8.230 nan 0.000 0.614 146 G N 2.655 111.316 108.800 -0.232 0.000 2.234 146 G HA2 -0.211 3.789 3.960 0.067 0.000 0.235 146 G HA3 -0.211 3.789 3.960 0.067 0.000 0.235 146 G C 0.276 175.112 174.900 -0.107 0.000 0.997 146 G CA 0.194 45.166 45.100 -0.214 0.000 0.623 146 G HN 0.772 nan 8.290 nan 0.000 0.514 147 S N 0.304 115.991 115.700 -0.022 0.000 2.560 147 S HA 0.483 4.993 4.470 0.067 0.000 0.284 147 S C 0.676 175.368 174.600 0.153 0.000 1.327 147 S CA 0.298 58.556 58.200 0.096 0.000 1.055 147 S CB 1.636 64.980 63.200 0.240 0.000 0.868 147 S HN 1.609 nan 8.310 nan 0.000 0.506 148 V N 0.329 120.371 119.914 0.214 0.000 2.919 148 V HA 1.025 5.185 4.120 0.067 0.000 0.316 148 V C 0.328 176.718 176.094 0.493 0.000 1.077 148 V CA -0.864 61.610 62.300 0.290 0.000 0.977 148 V CB 1.521 33.473 31.823 0.214 0.000 1.039 148 V HN 0.833 nan 8.190 nan 0.000 0.441 149 G N 1.613 110.711 108.800 0.497 0.000 2.420 149 G HA2 0.860 4.860 3.960 0.067 0.000 0.331 149 G HA3 0.860 4.860 3.960 0.067 0.000 0.331 149 G C -1.243 173.884 174.900 0.378 0.000 1.168 149 G CA -0.605 44.750 45.100 0.426 0.000 0.936 149 G HN 1.592 nan 8.290 nan 0.000 0.479 150 F N -0.895 119.151 119.950 0.160 0.000 2.773 150 F HA 0.639 5.205 4.527 0.065 0.000 0.314 150 F C -1.249 174.561 175.800 0.017 0.000 1.160 150 F CA -1.535 56.453 58.000 -0.019 0.000 0.920 150 F CB 1.333 40.206 39.000 -0.212 0.000 1.323 150 F HN 0.374 nan 8.300 nan 0.000 0.457 151 N N 0.744 119.413 118.700 -0.051 0.000 2.321 151 N HA 0.693 5.473 4.740 0.067 0.000 0.290 151 N C -1.780 173.406 175.510 -0.540 0.000 1.212 151 N CA -0.520 52.324 53.050 -0.344 0.000 0.767 151 N CB 3.014 41.398 38.487 -0.172 0.000 1.494 151 N HN 0.656 nan 8.380 nan 0.000 0.479 152 I N 0.915 120.727 120.570 -1.263 0.000 2.466 152 I HA 0.298 4.508 4.170 0.067 0.000 0.289 152 I C -1.145 174.621 176.117 -0.585 0.000 1.026 152 I CA -0.657 60.203 61.300 -0.734 0.000 1.078 152 I CB 2.049 39.739 38.000 -0.518 0.000 1.249 152 I HN 0.157 nan 8.210 nan 0.000 0.429 153 D N 6.280 126.484 120.400 -0.325 0.000 2.620 153 D HA 0.276 4.956 4.640 0.067 0.000 0.252 153 D C -0.767 175.424 176.300 -0.182 0.000 1.207 153 D CA -0.154 53.650 54.000 -0.326 0.000 0.884 153 D CB 1.314 41.943 40.800 -0.286 0.000 1.262 153 D HN 0.444 nan 8.370 nan 0.000 0.552 154 Y N 1.559 121.870 120.300 0.019 0.000 2.980 154 Y HA -0.334 4.256 4.550 0.067 0.000 0.199 154 Y C 0.300 176.196 175.900 -0.006 0.000 1.319 154 Y CA 0.199 58.309 58.100 0.016 0.000 0.877 154 Y CB -1.564 36.907 38.460 0.017 0.000 1.259 154 Y HN 0.549 nan 8.280 nan 0.000 0.437 155 D N -2.722 117.737 120.400 0.098 0.000 3.059 155 D HA -0.265 4.415 4.640 0.067 0.000 0.213 155 D C 0.149 176.453 176.300 0.007 0.000 1.144 155 D CA 1.484 55.511 54.000 0.045 0.000 0.975 155 D CB -1.199 39.636 40.800 0.058 0.000 1.125 155 D HN 0.548 nan 8.370 nan 0.000 0.412 156 C N 0.895 120.188 119.300 -0.012 0.000 2.281 156 C HA 0.590 5.090 4.460 0.067 0.000 0.325 156 C C 0.217 175.141 174.990 -0.111 0.000 1.282 156 C CA -0.642 58.353 59.018 -0.038 0.000 1.640 156 C CB 0.318 28.045 27.740 -0.021 0.000 2.288 156 C HN 0.115 nan 8.230 nan 0.000 0.507 157 V N 6.906 126.743 119.914 -0.129 0.000 2.406 157 V HA 0.299 4.459 4.120 0.067 0.000 0.272 157 V C 0.502 176.428 176.094 -0.281 0.000 1.043 157 V CA 0.267 62.386 62.300 -0.302 0.000 0.915 157 V CB 1.432 32.929 31.823 -0.544 0.000 0.988 157 V HN 0.964 nan 8.190 nan 0.000 0.466 158 S N 5.923 121.479 115.700 -0.240 0.000 2.434 158 S HA 0.535 5.046 4.470 0.067 0.000 0.318 158 S C -0.368 174.192 174.600 -0.066 0.000 1.062 158 S CA -0.358 57.795 58.200 -0.079 0.000 1.116 158 S CB -0.101 63.066 63.200 -0.056 0.000 0.977 158 S HN 0.448 nan 8.310 nan 0.000 0.480 159 F N 1.812 121.881 119.950 0.199 0.000 2.443 159 F HA 0.206 4.771 4.527 0.063 0.000 0.353 159 F C 1.589 177.406 175.800 0.029 0.000 1.101 159 F CA -0.678 57.393 58.000 0.119 0.000 1.226 159 F CB 0.473 39.495 39.000 0.037 0.000 1.140 159 F HN 0.700 nan 8.300 nan 0.000 0.557 160 C N 1.235 120.612 119.300 0.129 0.000 3.931 160 C HA 0.419 4.919 4.460 0.067 0.000 0.378 160 C C -0.519 174.502 174.990 0.052 0.000 1.554 160 C CA -0.720 58.316 59.018 0.029 0.000 1.926 160 C CB -1.107 26.579 27.740 -0.090 0.000 2.837 160 C HN 0.718 nan 8.230 nan 0.000 0.701 161 Y N 1.197 121.400 120.300 -0.162 0.000 2.513 161 Y HA 0.706 5.292 4.550 0.061 0.000 0.340 161 Y C -1.083 174.804 175.900 -0.022 0.000 1.055 161 Y CA -1.067 56.968 58.100 -0.107 0.000 1.020 161 Y CB 1.656 39.888 38.460 -0.380 0.000 1.301 161 Y HN 0.276 nan 8.280 nan 0.000 0.453 162 M N 5.592 124.797 119.600 -0.659 0.000 2.263 162 M HA 0.340 4.860 4.480 0.067 0.000 0.295 162 M C -1.956 173.885 176.300 -0.764 0.000 1.028 162 M CA -0.748 54.249 55.300 -0.504 0.000 0.921 162 M CB 1.067 33.452 32.600 -0.359 0.000 1.601 162 M HN 0.924 nan 8.290 nan 0.000 0.440 163 H N 3.158 121.885 119.070 -0.571 0.000 2.722 163 H HA 0.278 4.873 4.556 0.065 0.000 0.328 163 H C -0.200 174.942 175.328 -0.311 0.000 1.067 163 H CA 1.048 56.830 56.048 -0.444 0.000 1.447 163 H CB 0.577 30.034 29.762 -0.508 0.000 1.469 163 H HN 0.717 nan 8.280 nan 0.000 0.544 164 H N 4.183 122.800 119.070 -0.755 0.000 2.735 164 H HA 0.167 4.765 4.556 0.069 0.000 0.250 164 H C 0.253 175.393 175.328 -0.313 0.000 0.948 164 H CA 0.710 56.541 56.048 -0.362 0.000 1.137 164 H CB 0.822 30.503 29.762 -0.135 0.000 1.440 164 H HN 0.626 nan 8.280 nan 0.000 0.444 165 M N -0.505 118.894 119.600 -0.336 0.000 3.012 165 M HA 0.387 4.907 4.480 0.067 0.000 0.272 165 M C -1.891 174.480 176.300 0.117 0.000 1.187 165 M CA -0.790 54.453 55.300 -0.096 0.000 0.813 165 M CB 3.367 35.986 32.600 0.032 0.000 1.626 165 M HN -0.146 nan 8.290 nan 0.000 0.507 166 E N 1.189 121.478 120.200 0.148 0.000 2.199 166 E HA 0.710 5.100 4.350 0.067 0.000 0.269 166 E C -1.712 174.885 176.600 -0.005 0.000 0.899 166 E CA -0.729 55.758 56.400 0.145 0.000 0.772 166 E CB 2.077 31.907 29.700 0.217 0.000 1.155 166 E HN 0.673 nan 8.360 nan 0.000 0.408 167 L N 4.839 126.007 121.223 -0.092 0.000 2.431 167 L HA 0.314 4.694 4.340 0.067 0.000 0.260 167 L C -1.580 175.253 176.870 -0.062 0.000 1.098 167 L CA -1.920 52.859 54.840 -0.101 0.000 0.800 167 L CB 0.428 42.385 42.059 -0.169 0.000 1.210 167 L HN 0.541 nan 8.230 nan 0.000 0.465 168 P HA -0.184 nan 4.420 nan 0.000 0.217 168 P C 1.174 178.461 177.300 -0.022 0.000 1.151 168 P CA 1.475 64.566 63.100 -0.016 0.000 0.849 168 P CB -0.031 31.669 31.700 -0.001 0.000 0.787 169 T N -5.431 109.103 114.554 -0.032 0.000 3.194 169 T HA 0.299 4.689 4.350 0.067 0.000 0.251 169 T C 1.482 176.147 174.700 -0.057 0.000 1.132 169 T CA 0.467 62.547 62.100 -0.033 0.000 1.028 169 T CB -0.880 67.974 68.868 -0.024 0.000 0.976 169 T HN 0.280 nan 8.240 nan 0.000 0.535 170 G N 0.780 109.529 108.800 -0.086 0.000 2.176 170 G HA2 -0.256 3.744 3.960 0.067 0.000 0.253 170 G HA3 -0.256 3.744 3.960 0.067 0.000 0.253 170 G C 0.189 174.899 174.900 -0.317 0.000 0.979 170 G CA 0.090 45.115 45.100 -0.124 0.000 0.641 170 G HN 1.305 nan 8.290 nan 0.000 0.530 171 V N -2.198 117.538 119.914 -0.296 0.000 3.170 171 V HA 0.873 5.034 4.120 0.067 0.000 0.309 171 V C 0.338 176.118 176.094 -0.523 0.000 1.071 171 V CA -1.000 61.090 62.300 -0.349 0.000 1.063 171 V CB 1.139 32.894 31.823 -0.112 0.000 1.123 171 V HN 0.358 nan 8.190 nan 0.000 0.464 172 H N 0.227 119.398 119.070 0.168 0.000 2.569 172 H HA 0.883 5.478 4.556 0.065 0.000 0.357 172 H C -0.042 175.445 175.328 0.266 0.000 1.153 172 H CA 0.170 56.386 56.048 0.280 0.000 1.193 172 H CB 1.815 31.842 29.762 0.443 0.000 1.602 172 H HN 1.150 nan 8.280 nan 0.000 0.523 173 A N 1.403 124.458 122.820 0.391 0.000 2.401 173 A HA 0.860 5.220 4.320 0.067 0.000 0.310 173 A C -0.136 177.736 177.584 0.479 0.000 1.075 173 A CA -0.013 52.249 52.037 0.375 0.000 0.746 173 A CB 1.495 20.496 19.000 0.002 0.000 1.277 173 A HN 0.882 nan 8.150 nan 0.000 0.425 174 G N -0.692 108.390 108.800 0.470 0.000 2.706 174 G HA2 0.756 4.756 3.960 0.067 0.000 0.307 174 G HA3 0.756 4.756 3.960 0.067 0.000 0.307 174 G C -0.478 174.135 174.900 -0.479 0.000 1.307 174 G CA 0.327 45.319 45.100 -0.180 0.000 0.790 174 G HN 1.558 nan 8.290 nan 0.000 0.503 175 T N -1.887 112.227 114.554 -0.734 0.000 2.888 175 T HA 0.668 5.058 4.350 0.067 0.000 0.288 175 T C -0.621 173.825 174.700 -0.424 0.000 1.063 175 T CA -0.155 61.520 62.100 -0.709 0.000 1.010 175 T CB 1.949 70.264 68.868 -0.922 0.000 1.214 175 T HN 0.752 nan 8.240 nan 0.000 0.533 176 D N 0.308 120.387 120.400 -0.534 0.000 2.478 176 D HA 0.192 4.872 4.640 0.067 0.000 0.269 176 D C 1.050 177.125 176.300 -0.375 0.000 1.232 176 D CA -1.073 52.729 54.000 -0.330 0.000 1.059 176 D CB 0.165 40.754 40.800 -0.351 0.000 1.104 176 D HN 0.287 nan 8.370 nan 0.000 0.566 177 L N -0.356 120.590 121.223 -0.462 0.000 2.675 177 L HA 0.061 4.441 4.340 0.067 0.000 0.239 177 L C 0.963 177.487 176.870 -0.576 0.000 1.151 177 L CA 1.037 55.387 54.840 -0.818 0.000 0.905 177 L CB -1.303 39.659 42.059 -1.828 0.000 1.057 177 L HN 0.534 nan 8.230 nan 0.000 0.435 178 E N -0.889 119.136 120.200 -0.291 0.000 2.526 178 E HA 0.178 4.568 4.350 0.067 0.000 0.208 178 E C 1.273 177.792 176.600 -0.136 0.000 0.997 178 E CA 0.414 56.744 56.400 -0.117 0.000 0.961 178 E CB 0.609 30.277 29.700 -0.053 0.000 1.030 178 E HN 0.445 nan 8.360 nan 0.000 0.483 179 G N 2.379 111.047 108.800 -0.221 0.000 2.159 179 G HA2 -0.293 3.707 3.960 0.067 0.000 0.256 179 G HA3 -0.293 3.707 3.960 0.067 0.000 0.256 179 G C 0.086 174.824 174.900 -0.270 0.000 0.977 179 G CA 0.093 45.056 45.100 -0.230 0.000 0.652 179 G HN 0.109 nan 8.290 nan 0.000 0.531 180 K N 0.079 120.310 120.400 -0.281 0.000 2.227 180 K HA 0.503 4.863 4.320 0.067 0.000 0.280 180 K C -0.011 176.381 176.600 -0.348 0.000 1.041 180 K CA -0.734 55.411 56.287 -0.236 0.000 0.905 180 K CB 0.882 33.266 32.500 -0.193 0.000 1.068 180 K HN 0.084 nan 8.250 nan 0.000 0.470 181 F N 1.928 121.710 119.950 -0.279 0.000 2.553 181 F HA -0.024 4.541 4.527 0.063 0.000 0.356 181 F C 0.480 176.165 175.800 -0.191 0.000 1.142 181 F CA 0.358 58.231 58.000 -0.212 0.000 1.322 181 F CB 0.299 39.247 39.000 -0.088 0.000 1.126 181 F HN 0.378 nan 8.300 nan 0.000 0.599 182 Y N 1.988 122.443 120.300 0.259 0.000 2.327 182 Y HA 0.486 5.062 4.550 0.043 0.000 0.336 182 Y C 0.708 176.769 175.900 0.269 0.000 1.035 182 Y CA 0.003 58.231 58.100 0.214 0.000 1.165 182 Y CB 0.806 39.453 38.460 0.313 0.000 1.181 182 Y HN 0.820 nan 8.280 nan 0.000 0.494 183 G N 4.463 113.249 108.800 -0.023 0.000 2.756 183 G HA2 -0.155 3.845 3.960 0.067 0.000 0.678 183 G HA3 -0.155 3.845 3.960 0.067 0.000 0.678 183 G C -2.518 172.143 174.900 -0.399 0.000 1.349 183 G CA -0.894 44.037 45.100 -0.281 0.000 0.847 183 G HN 0.518 nan 8.290 nan 0.000 0.548 184 P HA 0.338 nan 4.420 nan 0.000 0.249 184 P C -0.292 176.644 177.300 -0.606 0.000 1.593 184 P CA -0.011 62.765 63.100 -0.540 0.000 0.896 184 P CB -0.449 30.992 31.700 -0.432 0.000 1.581 185 F N 0.749 120.588 119.950 -0.185 0.000 2.403 185 F HA 0.415 4.982 4.527 0.066 0.000 0.326 185 F C 1.068 176.398 175.800 -0.785 0.000 1.081 185 F CA -1.174 56.593 58.000 -0.389 0.000 1.041 185 F CB 1.023 39.826 39.000 -0.329 0.000 1.234 185 F HN -0.206 nan 8.300 nan 0.000 0.503 186 V N -1.578 118.044 119.914 -0.487 0.000 2.962 186 V HA 0.528 4.688 4.120 0.067 0.000 0.313 186 V C -1.073 174.794 176.094 -0.377 0.000 1.099 186 V CA -1.165 60.830 62.300 -0.508 0.000 0.971 186 V CB 1.937 33.652 31.823 -0.181 0.000 1.028 186 V HN 0.711 nan 8.190 nan 0.000 0.430 187 D N 2.854 123.165 120.400 -0.148 0.000 2.619 187 D HA 0.374 5.054 4.640 0.067 0.000 0.224 187 D C 0.170 176.608 176.300 0.230 0.000 1.133 187 D CA -0.171 53.919 54.000 0.150 0.000 1.017 187 D CB -0.230 40.780 40.800 0.350 0.000 1.077 187 D HN 0.909 nan 8.370 nan 0.000 0.503 188 R N -0.364 120.205 120.500 0.116 0.000 2.664 188 R HA 0.320 4.700 4.340 0.067 0.000 0.266 188 R C -1.107 175.216 176.300 0.039 0.000 1.046 188 R CA -1.033 55.127 56.100 0.101 0.000 0.885 188 R CB 0.918 31.273 30.300 0.093 0.000 1.254 188 R HN 0.059 nan 8.270 nan 0.000 0.465 189 Q N 2.069 121.883 119.800 0.023 0.000 2.307 189 Q HA 0.231 4.611 4.340 0.067 0.000 0.261 189 Q C -0.797 175.208 176.000 0.008 0.000 1.051 189 Q CA 0.349 56.157 55.803 0.008 0.000 0.911 189 Q CB 0.729 29.466 28.738 -0.001 0.000 1.227 189 Q HN 0.764 nan 8.270 nan 0.000 0.418 190 T N -0.653 113.907 114.554 0.010 0.000 2.654 190 T HA 0.653 5.043 4.350 0.067 0.000 0.289 190 T C 0.156 174.866 174.700 0.017 0.000 1.062 190 T CA -0.250 61.857 62.100 0.012 0.000 1.041 190 T CB 0.902 69.778 68.868 0.014 0.000 1.417 190 T HN 0.356 nan 8.240 nan 0.000 0.510 191 A N 0.227 123.059 122.820 0.020 0.000 2.307 191 A HA 0.273 4.634 4.320 0.067 0.000 0.218 191 A C 1.057 178.666 177.584 0.041 0.000 1.228 191 A CA -0.324 51.727 52.037 0.024 0.000 0.857 191 A CB -1.081 17.930 19.000 0.019 0.000 0.897 191 A HN 0.810 nan 8.150 nan 0.000 0.495 192 Q N -0.378 119.456 119.800 0.057 0.000 2.333 192 Q HA 0.407 4.787 4.340 0.067 0.000 0.299 192 Q C -0.095 175.981 176.000 0.127 0.000 1.067 192 Q CA 0.600 56.469 55.803 0.109 0.000 0.943 192 Q CB 0.290 29.125 28.738 0.162 0.000 1.233 192 Q HN 0.427 nan 8.270 nan 0.000 0.401 193 A N 1.429 124.357 122.820 0.180 0.000 2.556 193 A HA 0.746 5.106 4.320 0.067 0.000 0.294 193 A C -0.966 176.791 177.584 0.289 0.000 1.091 193 A CA -0.504 51.630 52.037 0.160 0.000 0.704 193 A CB 1.512 20.566 19.000 0.091 0.000 1.300 193 A HN 1.016 nan 8.150 nan 0.000 0.406 194 A N 0.361 123.317 122.820 0.227 0.000 2.498 194 A HA 0.538 4.898 4.320 0.067 0.000 0.239 194 A C 0.911 178.619 177.584 0.207 0.000 1.068 194 A CA 0.561 52.782 52.037 0.307 0.000 0.766 194 A CB -0.281 18.817 19.000 0.163 0.000 1.003 194 A HN 1.972 nan 8.150 nan 0.000 0.497 195 G N 0.343 109.264 108.800 0.201 0.000 2.563 195 G HA2 0.477 4.478 3.960 0.067 0.000 0.283 195 G HA3 0.477 4.478 3.960 0.067 0.000 0.283 195 G C 0.466 175.413 174.900 0.077 0.000 1.309 195 G CA 0.243 45.407 45.100 0.108 0.000 1.022 195 G HN 1.294 nan 8.290 nan 0.000 0.501 196 T N -1.450 113.133 114.554 0.048 0.000 2.940 196 T HA 0.292 4.682 4.350 0.067 0.000 0.309 196 T C -0.344 174.368 174.700 0.020 0.000 1.056 196 T CA -0.192 61.926 62.100 0.030 0.000 1.137 196 T CB 1.378 70.259 68.868 0.021 0.000 0.976 196 T HN 0.408 nan 8.240 nan 0.000 0.547 197 D N -0.172 120.233 120.400 0.007 0.000 2.392 197 D HA 0.661 5.341 4.640 0.067 0.000 0.246 197 D C -0.507 175.777 176.300 -0.026 0.000 1.013 197 D CA -0.303 53.688 54.000 -0.014 0.000 0.993 197 D CB 2.289 43.077 40.800 -0.020 0.000 1.219 197 D HN 0.779 nan 8.370 nan 0.000 0.538 198 T N -0.631 113.892 114.554 -0.051 0.000 2.883 198 T HA 0.475 4.865 4.350 0.067 0.000 0.301 198 T C -0.926 173.691 174.700 -0.138 0.000 1.158 198 T CA -0.508 61.554 62.100 -0.063 0.000 1.007 198 T CB 1.085 69.936 68.868 -0.029 0.000 1.186 198 T HN 0.226 nan 8.240 nan 0.000 0.499 199 T N 3.201 117.606 114.554 -0.248 0.000 2.884 199 T HA 0.393 4.783 4.350 0.067 0.000 0.298 199 T C 0.495 174.972 174.700 -0.372 0.000 0.998 199 T CA -0.232 61.600 62.100 -0.446 0.000 1.124 199 T CB 0.007 68.271 68.868 -1.007 0.000 0.931 199 T HN 0.469 nan 8.240 nan 0.000 0.531 200 I N 4.013 124.419 120.570 -0.274 0.000 2.278 200 I HA 0.035 4.245 4.170 0.067 0.000 0.300 200 I C 1.781 177.828 176.117 -0.117 0.000 1.174 200 I CA -0.257 60.947 61.300 -0.160 0.000 1.347 200 I CB -0.290 37.637 38.000 -0.121 0.000 1.473 200 I HN 0.744 nan 8.210 nan 0.000 0.595 201 T N 4.373 118.906 114.554 -0.036 0.000 2.624 201 T HA -0.258 4.132 4.350 0.067 0.000 0.268 201 T C 1.865 176.630 174.700 0.108 0.000 1.041 201 T CA 1.622 63.827 62.100 0.175 0.000 1.159 201 T CB -0.153 68.918 68.868 0.338 0.000 0.863 201 T HN 0.518 nan 8.240 nan 0.000 0.434 202 L N 1.896 123.106 121.223 -0.023 0.000 2.043 202 L HA -0.115 4.265 4.340 0.067 0.000 0.212 202 L C 1.845 178.746 176.870 0.051 0.000 1.075 202 L CA 1.806 56.620 54.840 -0.043 0.000 0.752 202 L CB -0.900 41.017 42.059 -0.236 0.000 0.891 202 L HN 0.123 nan 8.230 nan 0.000 0.432 203 N N -0.880 117.846 118.700 0.043 0.000 2.216 203 N HA -0.101 4.679 4.740 0.067 0.000 0.183 203 N C 1.878 177.490 175.510 0.171 0.000 1.017 203 N CA 1.520 54.636 53.050 0.109 0.000 0.861 203 N CB -0.498 38.022 38.487 0.056 0.000 0.986 203 N HN 0.272 nan 8.380 nan 0.000 0.428 204 V N 1.409 121.404 119.914 0.135 0.000 2.343 204 V HA -0.159 4.001 4.120 0.067 0.000 0.247 204 V C 2.298 178.535 176.094 0.238 0.000 1.051 204 V CA 1.195 63.617 62.300 0.204 0.000 1.036 204 V CB -0.543 31.426 31.823 0.243 0.000 0.654 204 V HN 0.237 nan 8.190 nan 0.000 0.451 205 L N 0.028 121.355 121.223 0.172 0.000 2.046 205 L HA -0.162 4.218 4.340 0.067 0.000 0.208 205 L C 2.755 179.749 176.870 0.207 0.000 1.077 205 L CA 1.560 56.472 54.840 0.119 0.000 0.747 205 L CB -0.814 41.314 42.059 0.115 0.000 0.896 205 L HN 0.361 nan 8.230 nan 0.000 0.432 206 A N -0.563 122.406 122.820 0.249 0.000 1.908 206 A HA -0.292 4.068 4.320 0.067 0.000 0.218 206 A C 2.010 179.722 177.584 0.214 0.000 1.181 206 A CA 1.799 53.996 52.037 0.266 0.000 0.627 206 A CB -1.136 18.002 19.000 0.230 0.000 0.818 206 A HN 0.638 nan 8.150 nan 0.000 0.445 207 W N 0.600 121.888 121.300 -0.020 0.000 2.363 207 W HA -0.120 4.579 4.660 0.066 0.000 0.296 207 W C 1.729 178.079 176.519 -0.283 0.000 1.212 207 W CA 1.729 58.958 57.345 -0.194 0.000 1.260 207 W CB -0.313 29.085 29.460 -0.103 0.000 1.131 207 W HN 0.254 nan 8.180 nan 0.000 0.530 208 L N -0.729 120.350 121.223 -0.240 0.000 2.141 208 L HA -0.246 4.134 4.340 0.067 0.000 0.209 208 L C 2.211 178.847 176.870 -0.390 0.000 1.094 208 L CA 1.139 55.635 54.840 -0.572 0.000 0.763 208 L CB -0.970 40.777 42.059 -0.520 0.000 0.908 208 L HN -0.013 nan 8.230 nan 0.000 0.437 209 Y N -0.189 119.999 120.300 -0.185 0.000 2.263 209 Y HA -0.150 4.439 4.550 0.066 0.000 0.292 209 Y C 2.599 178.375 175.900 -0.207 0.000 1.130 209 Y CA 0.973 58.995 58.100 -0.132 0.000 1.179 209 Y CB -0.536 37.879 38.460 -0.076 0.000 0.998 209 Y HN 0.108 nan 8.280 nan 0.000 0.532 210 A N -0.117 122.584 122.820 -0.198 0.000 1.933 210 A HA -0.116 4.245 4.320 0.067 0.000 0.218 210 A C 2.449 179.770 177.584 -0.438 0.000 1.175 210 A CA 1.675 53.474 52.037 -0.396 0.000 0.628 210 A CB -1.169 17.326 19.000 -0.842 0.000 0.814 210 A HN 0.383 nan 8.150 nan 0.000 0.444 211 A N -0.511 121.983 122.820 -0.543 0.000 1.902 211 A HA -0.025 4.335 4.320 0.067 0.000 0.217 211 A C 2.233 179.726 177.584 -0.151 0.000 1.181 211 A CA 1.873 53.667 52.037 -0.405 0.000 0.623 211 A CB -0.928 17.770 19.000 -0.503 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 V N 0.192 120.056 119.914 -0.084 0.000 2.358 212 V HA -0.250 3.910 4.120 0.067 0.000 0.246 212 V C 2.403 178.473 176.094 -0.041 0.000 1.047 212 V CA 1.919 64.174 62.300 -0.074 0.000 1.035 212 V CB -0.684 31.102 31.823 -0.061 0.000 0.658 212 V HN 0.573 nan 8.190 nan 0.000 0.452 213 I N 0.514 121.069 120.570 -0.025 0.000 2.264 213 I HA -0.282 3.929 4.170 0.067 0.000 0.248 213 I C 1.933 178.073 176.117 0.039 0.000 1.111 213 I CA 1.788 63.093 61.300 0.008 0.000 1.382 213 I CB -0.498 37.496 38.000 -0.009 0.000 1.060 213 I HN 0.430 nan 8.210 nan 0.000 0.418 214 N N 0.283 118.984 118.700 0.001 0.000 2.461 214 N HA 0.029 4.809 4.740 0.067 0.000 0.188 214 N C 1.114 176.721 175.510 0.162 0.000 1.134 214 N CA 0.605 53.697 53.050 0.070 0.000 0.878 214 N CB 0.466 38.953 38.487 0.001 0.000 0.972 214 N HN 0.517 nan 8.380 nan 0.000 0.456 215 G N 1.107 109.948 108.800 0.068 0.000 2.184 215 G HA2 -0.193 3.807 3.960 0.067 0.000 0.206 215 G HA3 -0.193 3.807 3.960 0.067 0.000 0.206 215 G C -0.552 174.231 174.900 -0.196 0.000 0.995 215 G CA -0.392 44.643 45.100 -0.108 0.000 0.651 215 G HN 0.333 nan 8.290 nan 0.000 0.511 216 D N 0.383 120.710 120.400 -0.122 0.000 2.308 216 D HA 0.651 5.332 4.640 0.067 0.000 0.242 216 D C 1.095 177.197 176.300 -0.330 0.000 1.059 216 D CA -0.797 53.129 54.000 -0.123 0.000 0.830 216 D CB 0.541 41.363 40.800 0.037 0.000 1.161 216 D HN 0.448 nan 8.370 nan 0.000 0.494 217 R N 3.809 124.027 120.500 -0.470 0.000 2.599 217 R HA 0.154 4.534 4.340 0.067 0.000 0.451 217 R C 1.098 176.901 176.300 -0.830 0.000 0.988 217 R CA -0.631 54.937 56.100 -0.886 0.000 1.085 217 R CB -0.512 29.470 30.300 -0.531 0.000 1.452 217 R HN 0.480 nan 8.270 nan 0.000 0.596 218 W N 1.093 122.027 121.300 -0.611 0.000 2.425 218 W HA -0.092 4.609 4.660 0.068 0.000 0.277 218 W C 0.358 176.713 176.519 -0.274 0.000 1.231 218 W CA 0.402 57.551 57.345 -0.326 0.000 1.248 218 W CB -0.549 28.829 29.460 -0.137 0.000 1.117 218 W HN 0.151 nan 8.180 nan 0.000 0.568 219 F N 0.579 119.952 119.950 -0.963 0.000 2.789 219 F HA 0.389 4.957 4.527 0.068 0.000 0.300 219 F C 1.051 176.598 175.800 -0.421 0.000 1.132 219 F CA -0.879 56.547 58.000 -0.957 0.000 1.404 219 F CB -1.404 36.725 39.000 -1.451 0.000 1.114 219 F HN -0.335 nan 8.300 nan 0.000 0.584 220 L N 2.011 122.904 121.223 -0.551 0.000 2.476 220 L HA 0.215 4.596 4.340 0.067 0.000 0.255 220 L C -0.166 176.635 176.870 -0.114 0.000 1.218 220 L CA -0.482 54.198 54.840 -0.268 0.000 0.819 220 L CB 0.468 42.322 42.059 -0.342 0.000 1.119 220 L HN 0.375 nan 8.230 nan 0.000 0.485 221 N N -0.932 117.740 118.700 -0.047 0.000 2.972 221 N HA 0.251 5.032 4.740 0.067 0.000 0.262 221 N C -0.350 175.121 175.510 -0.064 0.000 1.478 221 N CA -1.097 51.959 53.050 0.009 0.000 0.841 221 N CB 0.728 39.327 38.487 0.187 0.000 1.512 221 N HN 0.468 nan 8.380 nan 0.000 0.548 222 R N -0.825 119.550 120.500 -0.208 0.000 2.310 222 R HA 0.310 4.690 4.340 0.067 0.000 0.202 222 R C -0.625 175.395 176.300 -0.467 0.000 0.933 222 R CA 0.010 55.886 56.100 -0.373 0.000 1.054 222 R CB -0.538 29.463 30.300 -0.498 0.000 0.985 222 R HN 0.322 nan 8.270 nan 0.000 0.489 223 F N -0.036 119.905 119.950 -0.016 0.000 2.410 223 F HA 0.489 5.055 4.527 0.066 0.000 0.324 223 F C 0.914 176.710 175.800 -0.007 0.000 1.093 223 F CA -0.643 57.353 58.000 -0.006 0.000 1.028 223 F CB 1.506 40.508 39.000 0.002 0.000 1.309 223 F HN -0.202 nan 8.300 nan 0.000 0.499 224 T N -1.344 113.347 114.554 0.228 0.000 2.716 224 T HA 0.644 5.034 4.350 0.067 0.000 0.286 224 T C -1.179 173.595 174.700 0.125 0.000 1.052 224 T CA -0.321 61.853 62.100 0.123 0.000 1.024 224 T CB 1.776 70.688 68.868 0.074 0.000 1.349 224 T HN 0.804 nan 8.240 nan 0.000 0.525 225 T N 0.306 114.913 114.554 0.088 0.000 2.786 225 T HA 0.598 4.988 4.350 0.067 0.000 0.316 225 T C -0.933 173.816 174.700 0.082 0.000 1.503 225 T CA -0.102 62.055 62.100 0.095 0.000 1.019 225 T CB 1.141 70.088 68.868 0.131 0.000 1.415 225 T HN 1.031 nan 8.240 nan 0.000 0.496 226 T N 1.347 115.956 114.554 0.092 0.000 2.927 226 T HA 0.542 4.932 4.350 0.067 0.000 0.281 226 T C 1.764 176.537 174.700 0.121 0.000 0.998 226 T CA -0.914 61.236 62.100 0.083 0.000 1.019 226 T CB 0.799 69.709 68.868 0.070 0.000 1.061 226 T HN 0.526 nan 8.240 nan 0.000 0.518 227 L N 0.830 122.117 121.223 0.107 0.000 2.042 227 L HA -0.138 4.242 4.340 0.067 0.000 0.210 227 L C 2.697 179.680 176.870 0.187 0.000 1.076 227 L CA 1.562 56.494 54.840 0.153 0.000 0.749 227 L CB -0.685 41.439 42.059 0.108 0.000 0.893 227 L HN 0.715 nan 8.230 nan 0.000 0.432 228 N N -0.016 118.756 118.700 0.121 0.000 2.043 228 N HA -0.210 4.570 4.740 0.067 0.000 0.193 228 N C 1.430 176.993 175.510 0.089 0.000 1.037 228 N CA 1.629 54.736 53.050 0.094 0.000 0.851 228 N CB -0.128 38.397 38.487 0.063 0.000 1.027 228 N HN 0.209 nan 8.380 nan 0.000 0.422 229 D N -0.642 119.813 120.400 0.092 0.000 2.178 229 D HA -0.144 4.536 4.640 0.067 0.000 0.201 229 D C 1.610 177.958 176.300 0.079 0.000 0.980 229 D CA 0.528 54.569 54.000 0.070 0.000 0.842 229 D CB -0.330 40.510 40.800 0.067 0.000 0.948 229 D HN 0.258 nan 8.370 nan 0.000 0.472 230 F N 1.841 121.802 119.950 0.019 0.000 2.113 230 F HA -0.117 4.448 4.527 0.064 0.000 0.297 230 F C 1.790 177.607 175.800 0.028 0.000 1.103 230 F CA 1.066 59.075 58.000 0.015 0.000 1.248 230 F CB -0.207 38.808 39.000 0.025 0.000 0.999 230 F HN -0.156 nan 8.300 nan 0.000 0.475 231 N N 0.851 119.545 118.700 -0.009 0.000 2.364 231 N HA -0.118 4.662 4.740 0.067 0.000 0.183 231 N C 1.981 177.425 175.510 -0.110 0.000 1.022 231 N CA 1.074 54.081 53.050 -0.072 0.000 0.883 231 N CB -0.386 38.154 38.487 0.088 0.000 0.965 231 N HN 0.388 nan 8.380 nan 0.000 0.438 232 L N -0.088 121.084 121.223 -0.085 0.000 2.093 232 L HA -0.076 4.304 4.340 0.067 0.000 0.208 232 L C 2.056 178.871 176.870 -0.093 0.000 1.085 232 L CA 0.707 55.509 54.840 -0.062 0.000 0.755 232 L CB -0.272 41.767 42.059 -0.033 0.000 0.904 232 L HN -0.032 nan 8.230 nan 0.000 0.435 233 V N -0.149 119.667 119.914 -0.164 0.000 2.379 233 V HA -0.171 3.989 4.120 0.067 0.000 0.245 233 V C 2.729 178.748 176.094 -0.125 0.000 1.044 233 V CA 1.536 63.761 62.300 -0.124 0.000 1.036 233 V CB -0.746 30.948 31.823 -0.214 0.000 0.664 233 V HN 0.429 nan 8.190 nan 0.000 0.453 234 A N -0.280 122.307 122.820 -0.389 0.000 1.908 234 A HA -0.291 4.069 4.320 0.067 0.000 0.218 234 A C 2.254 179.833 177.584 -0.009 0.000 1.181 234 A CA 2.444 54.317 52.037 -0.274 0.000 0.627 234 A CB -0.557 18.231 19.000 -0.353 0.000 0.818 234 A HN 0.510 nan 8.150 nan 0.000 0.445 235 M N -0.678 118.902 119.600 -0.033 0.000 2.213 235 M HA -0.141 4.379 4.480 0.067 0.000 0.263 235 M C 2.045 178.335 176.300 -0.016 0.000 1.062 235 M CA 2.124 57.425 55.300 0.001 0.000 1.105 235 M CB -0.106 32.486 32.600 -0.013 0.000 1.385 235 M HN 0.446 nan 8.290 nan 0.000 0.417 236 K N -0.806 119.564 120.400 -0.051 0.000 2.155 236 K HA -0.137 4.223 4.320 0.067 0.000 0.203 236 K C 0.412 176.829 176.600 -0.305 0.000 1.052 236 K CA 1.177 57.353 56.287 -0.185 0.000 0.948 236 K CB 0.062 32.408 32.500 -0.257 0.000 0.728 236 K HN 0.414 nan 8.250 nan 0.000 0.448 237 Y N 0.643 120.921 120.300 -0.038 0.000 2.571 237 Y HA 0.172 4.761 4.550 0.066 0.000 0.275 237 Y C -0.039 175.961 175.900 0.167 0.000 1.179 237 Y CA -0.376 57.739 58.100 0.026 0.000 1.242 237 Y CB 0.095 38.512 38.460 -0.073 0.000 1.126 237 Y HN 0.169 nan 8.280 nan 0.000 0.524 238 N N 0.271 119.092 118.700 0.200 0.000 2.727 238 N HA -0.273 4.508 4.740 0.067 0.000 0.251 238 N C -1.592 174.063 175.510 0.241 0.000 1.040 238 N CA 0.427 53.578 53.050 0.167 0.000 0.712 238 N CB -1.603 36.944 38.487 0.099 0.000 0.912 238 N HN 0.306 nan 8.380 nan 0.000 0.545 239 Y N 0.330 120.657 120.300 0.046 0.000 2.446 239 Y HA 0.422 5.013 4.550 0.068 0.000 0.338 239 Y C 0.972 176.905 175.900 0.055 0.000 1.055 239 Y CA -0.930 57.201 58.100 0.051 0.000 1.101 239 Y CB 1.113 39.605 38.460 0.054 0.000 1.221 239 Y HN 0.096 nan 8.280 nan 0.000 0.460 240 E N 4.129 124.421 120.200 0.154 0.000 2.392 240 E HA 0.113 4.503 4.350 0.067 0.000 0.264 240 E C -2.367 174.367 176.600 0.223 0.000 1.024 240 E CA -1.627 54.859 56.400 0.144 0.000 0.903 240 E CB 0.207 29.966 29.700 0.098 0.000 0.963 240 E HN 0.282 nan 8.360 nan 0.000 0.432 241 P HA -0.024 nan 4.420 nan 0.000 0.268 241 P C -0.842 176.647 177.300 0.314 0.000 1.205 241 P CA -0.193 63.039 63.100 0.221 0.000 0.771 241 P CB 0.429 32.220 31.700 0.152 0.000 0.858 242 L N 3.780 125.233 121.223 0.383 0.000 2.312 242 L HA 0.497 4.877 4.340 0.067 0.000 0.281 242 L C 0.260 177.271 176.870 0.236 0.000 1.070 242 L CA 0.396 55.471 54.840 0.391 0.000 0.805 242 L CB 0.661 42.919 42.059 0.331 0.000 1.174 242 L HN 0.472 nan 8.230 nan 0.000 0.434 243 T N 0.610 115.241 114.554 0.128 0.000 2.940 243 T HA 0.306 4.696 4.350 0.067 0.000 0.288 243 T C 0.547 175.216 174.700 -0.051 0.000 1.045 243 T CA -0.486 61.578 62.100 -0.060 0.000 1.018 243 T CB 1.373 70.074 68.868 -0.278 0.000 1.151 243 T HN 0.538 nan 8.240 nan 0.000 0.529 244 Q N 0.280 120.055 119.800 -0.041 0.000 2.170 244 Q HA -0.110 4.270 4.340 0.067 0.000 0.203 244 Q C 1.417 177.402 176.000 -0.025 0.000 0.976 244 Q CA 1.957 57.752 55.803 -0.013 0.000 0.858 244 Q CB -0.773 27.961 28.738 -0.006 0.000 0.907 244 Q HN 0.764 nan 8.270 nan 0.000 0.433 245 D N -0.880 119.464 120.400 -0.093 0.000 2.123 245 D HA -0.165 4.515 4.640 0.067 0.000 0.196 245 D C 1.604 177.917 176.300 0.022 0.000 0.992 245 D CA 1.278 55.235 54.000 -0.070 0.000 0.833 245 D CB -0.221 40.498 40.800 -0.135 0.000 0.954 245 D HN 0.447 nan 8.370 nan 0.000 0.455 246 H N -0.198 118.902 119.070 0.049 0.000 2.389 246 H HA 0.019 4.609 4.556 0.055 0.000 0.299 246 H C 2.391 177.743 175.328 0.041 0.000 1.081 246 H CA 0.352 56.432 56.048 0.053 0.000 1.345 246 H CB -0.578 29.224 29.762 0.066 0.000 1.393 246 H HN 0.031 nan 8.280 nan 0.000 0.520 247 V N 1.419 121.417 119.914 0.140 0.000 2.295 247 V HA -0.221 3.939 4.120 0.067 0.000 0.246 247 V C 1.999 178.127 176.094 0.057 0.000 1.049 247 V CA 2.013 64.360 62.300 0.078 0.000 1.024 247 V CB -0.312 31.538 31.823 0.044 0.000 0.648 247 V HN 0.326 nan 8.190 nan 0.000 0.447 248 D N 0.016 120.446 120.400 0.051 0.000 2.123 248 D HA -0.141 4.539 4.640 0.067 0.000 0.196 248 D C 2.048 178.373 176.300 0.042 0.000 0.992 248 D CA 1.352 55.374 54.000 0.037 0.000 0.833 248 D CB -0.254 40.566 40.800 0.032 0.000 0.954 248 D HN 0.398 nan 8.370 nan 0.000 0.455 249 I N 0.460 121.073 120.570 0.072 0.000 2.264 249 I HA -0.225 3.985 4.170 0.067 0.000 0.248 249 I C 2.023 178.162 176.117 0.037 0.000 1.111 249 I CA 0.704 62.049 61.300 0.075 0.000 1.382 249 I CB -0.111 37.961 38.000 0.121 0.000 1.060 249 I HN -0.017 nan 8.210 nan 0.000 0.418 250 L N 0.485 121.722 121.223 0.023 0.000 2.622 250 L HA 0.001 4.381 4.340 0.067 0.000 0.233 250 L C 2.455 179.239 176.870 -0.143 0.000 1.156 250 L CA 0.331 55.135 54.840 -0.060 0.000 0.866 250 L CB -0.906 41.152 42.059 -0.001 0.000 0.980 250 L HN 0.279 nan 8.230 nan 0.000 0.448 251 G N 1.699 110.459 108.800 -0.067 0.000 2.631 251 G HA2 -0.257 3.743 3.960 0.067 0.000 0.219 251 G HA3 -0.257 3.743 3.960 0.067 0.000 0.219 251 G C -0.605 174.229 174.900 -0.109 0.000 1.214 251 G CA 0.890 45.948 45.100 -0.070 0.000 0.785 251 G HN 0.310 nan 8.290 nan 0.000 0.596 252 P HA -0.077 nan 4.420 nan 0.000 0.215 252 P C 2.118 179.322 177.300 -0.159 0.000 1.157 252 P CA 0.862 63.909 63.100 -0.089 0.000 0.874 252 P CB -0.169 31.503 31.700 -0.047 0.000 0.790 253 L N -1.315 119.747 121.223 -0.269 0.000 2.093 253 L HA -0.148 4.232 4.340 0.067 0.000 0.208 253 L C 2.595 179.104 176.870 -0.602 0.000 1.085 253 L CA 1.542 56.118 54.840 -0.441 0.000 0.755 253 L CB -1.007 40.674 42.059 -0.630 0.000 0.904 253 L HN 0.064 nan 8.230 nan 0.000 0.435 254 S N -0.269 115.063 115.700 -0.613 0.000 2.368 254 S HA -0.176 4.334 4.470 0.067 0.000 0.225 254 S C 2.123 176.660 174.600 -0.104 0.000 1.030 254 S CA 1.268 59.277 58.200 -0.319 0.000 0.999 254 S CB -0.044 63.066 63.200 -0.149 0.000 0.844 254 S HN 0.441 nan 8.310 nan 0.000 0.459 255 A N 0.759 123.515 122.820 -0.107 0.000 1.898 255 A HA -0.110 4.251 4.320 0.067 0.000 0.216 255 A C 2.155 179.717 177.584 -0.037 0.000 1.181 255 A CA 1.667 53.673 52.037 -0.051 0.000 0.620 255 A CB -0.901 18.072 19.000 -0.046 0.000 0.819 255 A HN 0.704 nan 8.150 nan 0.000 0.442 256 Q N -0.398 119.369 119.800 -0.056 0.000 2.224 256 Q HA -0.148 4.232 4.340 0.067 0.000 0.203 256 Q C 1.826 177.826 176.000 0.001 0.000 0.970 256 Q CA 1.940 57.726 55.803 -0.028 0.000 0.865 256 Q CB -0.111 28.605 28.738 -0.037 0.000 0.922 256 Q HN 0.788 nan 8.270 nan 0.000 0.445 257 T N -5.302 109.265 114.554 0.021 0.000 3.022 257 T HA 0.281 4.672 4.350 0.067 0.000 0.250 257 T C 1.214 175.946 174.700 0.054 0.000 1.060 257 T CA 0.511 62.651 62.100 0.068 0.000 1.013 257 T CB 0.629 69.608 68.868 0.184 0.000 0.982 257 T HN 0.403 nan 8.240 nan 0.000 0.508 258 G N 1.712 110.538 108.800 0.042 0.000 2.153 258 G HA2 -0.210 3.790 3.960 0.067 0.000 0.252 258 G HA3 -0.210 3.790 3.960 0.067 0.000 0.252 258 G C -0.040 174.886 174.900 0.044 0.000 0.994 258 G CA 0.258 45.375 45.100 0.028 0.000 0.698 258 G HN 0.676 nan 8.290 nan 0.000 0.521 259 I N 1.264 121.899 120.570 0.109 0.000 2.354 259 I HA 0.572 4.782 4.170 0.067 0.000 0.286 259 I C 0.960 177.176 176.117 0.165 0.000 1.007 259 I CA -0.637 60.731 61.300 0.114 0.000 1.167 259 I CB 1.539 39.601 38.000 0.103 0.000 1.320 259 I HN 0.279 nan 8.210 nan 0.000 0.458 260 A N 5.540 128.411 122.820 0.084 0.000 2.531 260 A HA 0.150 4.511 4.320 0.067 0.000 0.236 260 A C 1.368 179.023 177.584 0.117 0.000 1.062 260 A CA -0.174 51.910 52.037 0.078 0.000 0.760 260 A CB 0.403 19.426 19.000 0.038 0.000 0.995 260 A HN 0.651 nan 8.150 nan 0.000 0.501 261 V N 2.952 122.939 119.914 0.122 0.000 2.287 261 V HA -0.282 3.878 4.120 0.067 0.000 0.248 261 V C 2.400 178.508 176.094 0.023 0.000 1.053 261 V CA 2.379 64.760 62.300 0.134 0.000 1.027 261 V CB -0.973 30.900 31.823 0.083 0.000 0.646 261 V HN 0.818 nan 8.190 nan 0.000 0.447 262 L N -0.231 120.992 121.223 0.001 0.000 2.201 262 L HA -0.160 4.221 4.340 0.067 0.000 0.212 262 L C 2.234 179.090 176.870 -0.023 0.000 1.105 262 L CA 1.186 56.006 54.840 -0.034 0.000 0.775 262 L CB -0.661 41.397 42.059 -0.002 0.000 0.913 262 L HN 0.367 nan 8.230 nan 0.000 0.440 263 D N -0.396 120.003 120.400 -0.001 0.000 2.149 263 D HA -0.178 4.502 4.640 0.067 0.000 0.201 263 D C 2.050 178.330 176.300 -0.035 0.000 0.972 263 D CA 1.038 55.038 54.000 -0.001 0.000 0.835 263 D CB 0.043 40.842 40.800 -0.001 0.000 0.966 263 D HN 0.167 nan 8.370 nan 0.000 0.476 264 M N 0.014 119.571 119.600 -0.072 0.000 2.254 264 M HA -0.060 4.460 4.480 0.067 0.000 0.265 264 M C 1.829 178.042 176.300 -0.145 0.000 1.066 264 M CA 1.040 56.243 55.300 -0.162 0.000 1.123 264 M CB -0.335 32.066 32.600 -0.332 0.000 1.388 264 M HN -0.018 nan 8.290 nan 0.000 0.425 265 C N -0.120 119.075 119.300 -0.174 0.000 2.435 265 C HA 0.008 4.508 4.460 0.067 0.000 0.279 265 C C 2.849 177.815 174.990 -0.041 0.000 1.321 265 C CA 0.868 59.702 59.018 -0.306 0.000 1.752 265 C CB -1.722 25.672 27.740 -0.576 0.000 1.959 265 C HN 0.699 nan 8.230 nan 0.000 0.500 266 A N 0.463 123.288 122.820 0.008 0.000 1.930 266 A HA 0.101 4.461 4.320 0.067 0.000 0.217 266 A C 2.354 179.975 177.584 0.062 0.000 1.175 266 A CA 1.909 53.993 52.037 0.080 0.000 0.627 266 A CB -0.772 18.297 19.000 0.116 0.000 0.815 266 A HN 0.547 nan 8.150 nan 0.000 0.443 267 A N -0.402 122.432 122.820 0.024 0.000 1.877 267 A HA -0.027 4.333 4.320 0.067 0.000 0.216 267 A C 2.113 179.689 177.584 -0.013 0.000 1.186 267 A CA 1.720 53.767 52.037 0.017 0.000 0.620 267 A CB -0.631 18.381 19.000 0.020 0.000 0.822 267 A HN 0.680 nan 8.150 nan 0.000 0.443 268 L N 0.201 121.411 121.223 -0.021 0.000 2.046 268 L HA -0.140 4.240 4.340 0.067 0.000 0.208 268 L C 2.274 179.128 176.870 -0.026 0.000 1.077 268 L CA 2.645 57.474 54.840 -0.018 0.000 0.747 268 L CB -0.645 41.450 42.059 0.059 0.000 0.896 268 L HN 0.491 nan 8.230 nan 0.000 0.432 269 K N -0.489 119.952 120.400 0.068 0.000 2.063 269 K HA -0.275 4.085 4.320 0.067 0.000 0.208 269 K C 2.148 178.677 176.600 -0.119 0.000 1.048 269 K CA 1.983 58.250 56.287 -0.033 0.000 0.928 269 K CB -0.216 32.319 32.500 0.059 0.000 0.713 269 K HN 0.546 nan 8.250 nan 0.000 0.442 270 E N 0.521 120.684 120.200 -0.061 0.000 2.051 270 E HA -0.170 4.221 4.350 0.067 0.000 0.192 270 E C 2.152 178.713 176.600 -0.064 0.000 0.991 270 E CA 1.014 57.382 56.400 -0.054 0.000 0.799 270 E CB -0.027 29.676 29.700 0.004 0.000 0.748 270 E HN 0.326 nan 8.360 nan 0.000 0.449 271 L N 0.593 121.773 121.223 -0.070 0.000 2.079 271 L HA -0.220 4.160 4.340 0.067 0.000 0.210 271 L C 2.519 179.301 176.870 -0.148 0.000 1.081 271 L CA 0.882 55.685 54.840 -0.062 0.000 0.752 271 L CB -0.334 41.676 42.059 -0.082 0.000 0.896 271 L HN 0.279 nan 8.230 nan 0.000 0.433 272 L N -0.994 120.040 121.223 -0.315 0.000 2.109 272 L HA -0.185 4.195 4.340 0.067 0.000 0.207 272 L C 2.589 179.075 176.870 -0.641 0.000 1.086 272 L CA 1.153 55.604 54.840 -0.647 0.000 0.760 272 L CB -0.337 41.086 42.059 -1.061 0.000 0.910 272 L HN 0.358 nan 8.230 nan 0.000 0.437 273 Q N -0.484 119.105 119.800 -0.352 0.000 2.212 273 Q HA -0.033 4.347 4.340 0.067 0.000 0.199 273 Q C 1.164 177.154 176.000 -0.016 0.000 0.950 273 Q CA 0.849 56.587 55.803 -0.108 0.000 0.863 273 Q CB 0.180 28.881 28.738 -0.062 0.000 0.944 273 Q HN 0.495 nan 8.270 nan 0.000 0.465 274 N N -0.602 118.084 118.700 -0.024 0.000 2.184 274 N HA 0.152 4.932 4.740 0.067 0.000 0.206 274 N C 0.469 176.007 175.510 0.047 0.000 1.151 274 N CA 0.896 53.962 53.050 0.025 0.000 0.878 274 N CB 1.594 40.105 38.487 0.040 0.000 1.014 274 N HN 0.213 nan 8.380 nan 0.000 0.512 275 G N 1.497 110.317 108.800 0.034 0.000 2.741 275 G HA2 -0.277 3.723 3.960 0.067 0.000 0.222 275 G HA3 -0.277 3.723 3.960 0.067 0.000 0.222 275 G C 0.264 175.247 174.900 0.139 0.000 1.364 275 G CA -0.022 45.119 45.100 0.069 0.000 0.866 275 G HN 0.161 nan 8.290 nan 0.000 0.555 276 M N 0.704 120.405 119.600 0.168 0.000 2.383 276 M HA 0.209 4.729 4.480 0.067 0.000 0.247 276 M C 0.902 177.273 176.300 0.117 0.000 1.117 276 M CA -0.025 55.444 55.300 0.282 0.000 0.995 276 M CB -0.044 32.746 32.600 0.316 0.000 1.480 276 M HN 0.570 nan 8.290 nan 0.000 0.485 277 N N 2.167 120.907 118.700 0.066 0.000 2.686 277 N HA -0.188 4.592 4.740 0.067 0.000 0.261 277 N C 0.910 176.385 175.510 -0.059 0.000 1.001 277 N CA 1.145 54.195 53.050 -0.000 0.000 0.764 277 N CB -1.465 37.017 38.487 -0.009 0.000 0.898 277 N HN 0.792 nan 8.380 nan 0.000 0.544 278 G N -0.938 107.844 108.800 -0.030 0.000 2.196 278 G HA2 -0.395 3.605 3.960 0.067 0.000 0.268 278 G HA3 -0.395 3.605 3.960 0.067 0.000 0.268 278 G C 0.407 175.248 174.900 -0.098 0.000 0.975 278 G CA 1.044 46.115 45.100 -0.049 0.000 0.648 278 G HN 0.629 nan 8.290 nan 0.000 0.538 279 R N 0.191 120.591 120.500 -0.167 0.000 2.549 279 R HA 0.650 5.030 4.340 0.067 0.000 0.267 279 R C 0.596 176.875 176.300 -0.035 0.000 1.045 279 R CA 0.315 56.233 56.100 -0.302 0.000 1.115 279 R CB 0.847 30.579 30.300 -0.947 0.000 1.121 279 R HN 0.358 nan 8.270 nan 0.000 0.543 280 T N -1.689 112.882 114.554 0.029 0.000 2.916 280 T HA 0.632 5.022 4.350 0.067 0.000 0.292 280 T C -0.125 174.799 174.700 0.373 0.000 1.055 280 T CA -0.810 61.414 62.100 0.207 0.000 1.009 280 T CB 1.190 70.138 68.868 0.134 0.000 1.118 280 T HN 0.330 nan 8.240 nan 0.000 0.497 281 I N 2.313 123.078 120.570 0.325 0.000 2.447 281 I HA 0.331 4.541 4.170 0.067 0.000 0.287 281 I C 0.203 176.342 176.117 0.038 0.000 1.023 281 I CA -1.126 60.245 61.300 0.118 0.000 1.083 281 I CB 1.621 39.449 38.000 -0.286 0.000 1.245 281 I HN 0.769 nan 8.210 nan 0.000 0.434 282 L N 6.790 127.987 121.223 -0.043 0.000 3.781 282 L HA -0.321 4.060 4.340 0.067 0.000 0.426 282 L C 1.235 178.217 176.870 0.186 0.000 1.197 282 L CA 0.858 55.703 54.840 0.009 0.000 0.907 282 L CB -1.584 40.378 42.059 -0.162 0.000 1.812 282 L HN 1.168 nan 8.230 nan 0.000 0.956 283 G N -1.399 107.504 108.800 0.170 0.000 2.205 283 G HA2 -0.341 3.659 3.960 0.067 0.000 0.261 283 G HA3 -0.341 3.659 3.960 0.067 0.000 0.261 283 G C 0.279 175.297 174.900 0.198 0.000 0.980 283 G CA 0.550 45.751 45.100 0.168 0.000 0.632 283 G HN 0.673 nan 8.290 nan 0.000 0.533 284 S N -0.151 115.724 115.700 0.292 0.000 2.578 284 S HA 0.616 5.126 4.470 0.067 0.000 0.283 284 S C 1.585 176.336 174.600 0.251 0.000 1.195 284 S CA 0.901 59.268 58.200 0.278 0.000 1.050 284 S CB 1.364 64.782 63.200 0.362 0.000 1.012 284 S HN 1.020 nan 8.310 nan 0.000 0.511 285 T N 1.803 116.457 114.554 0.166 0.000 3.060 285 T HA 0.276 4.666 4.350 0.067 0.000 0.249 285 T C 0.760 175.546 174.700 0.142 0.000 1.079 285 T CA 0.058 62.244 62.100 0.144 0.000 1.013 285 T CB -0.783 68.138 68.868 0.089 0.000 0.975 285 T HN 0.666 nan 8.240 nan 0.000 0.518 286 I N -2.062 118.582 120.570 0.123 0.000 3.206 286 I HA 0.632 4.842 4.170 0.067 0.000 0.313 286 I C -1.072 175.057 176.117 0.020 0.000 1.103 286 I CA -2.163 59.179 61.300 0.071 0.000 0.985 286 I CB 1.830 39.834 38.000 0.008 0.000 1.240 286 I HN -0.195 nan 8.210 nan 0.000 0.464 287 L N 2.895 124.105 121.223 -0.021 0.000 2.283 287 L HA 0.333 4.713 4.340 0.067 0.000 0.287 287 L C 0.023 176.619 176.870 -0.457 0.000 1.073 287 L CA -0.356 54.405 54.840 -0.131 0.000 0.822 287 L CB 0.207 42.334 42.059 0.112 0.000 1.186 287 L HN 0.511 nan 8.230 nan 0.000 0.436 288 E N 3.182 122.668 120.200 -1.189 0.000 2.316 288 E HA 0.038 4.428 4.350 0.067 0.000 0.275 288 E C -0.073 176.224 176.600 -0.505 0.000 1.029 288 E CA -0.028 55.817 56.400 -0.926 0.000 0.871 288 E CB 1.466 30.342 29.700 -1.375 0.000 1.022 288 E HN 0.540 nan 8.360 nan 0.000 0.418 289 D N 1.246 121.476 120.400 -0.283 0.000 2.535 289 D HA -0.006 4.674 4.640 0.067 0.000 0.229 289 D C 0.154 176.372 176.300 -0.137 0.000 1.238 289 D CA -0.065 53.837 54.000 -0.163 0.000 0.824 289 D CB 0.104 40.785 40.800 -0.200 0.000 1.045 289 D HN 0.312 nan 8.370 nan 0.000 0.500 290 E N -0.022 120.064 120.200 -0.191 0.000 2.437 290 E HA 0.178 4.569 4.350 0.067 0.000 0.195 290 E C -0.743 175.594 176.600 -0.437 0.000 1.029 290 E CA -0.217 55.991 56.400 -0.319 0.000 0.948 290 E CB 0.264 29.702 29.700 -0.437 0.000 1.082 290 E HN 0.204 nan 8.360 nan 0.000 0.456 291 F N 0.831 120.779 119.950 -0.003 0.000 2.507 291 F HA 0.160 4.727 4.527 0.067 0.000 0.328 291 F C 0.845 176.718 175.800 0.122 0.000 1.136 291 F CA -1.016 57.050 58.000 0.109 0.000 0.930 291 F CB 1.591 40.773 39.000 0.303 0.000 1.166 291 F HN -0.202 nan 8.300 nan 0.000 0.436 292 T N 0.192 114.912 114.554 0.277 0.000 2.847 292 T HA 0.307 4.697 4.350 0.067 0.000 0.279 292 T C -2.078 172.780 174.700 0.264 0.000 0.984 292 T CA -1.915 60.321 62.100 0.226 0.000 0.988 292 T CB 1.592 70.581 68.868 0.202 0.000 1.040 292 T HN 0.226 nan 8.240 nan 0.000 0.528 293 P HA -0.030 nan 4.420 nan 0.000 0.216 293 P C 1.141 178.557 177.300 0.194 0.000 1.150 293 P CA 0.687 63.894 63.100 0.177 0.000 0.837 293 P CB -0.122 31.660 31.700 0.136 0.000 0.786 294 F N 0.930 120.941 119.950 0.103 0.000 2.113 294 F HA -0.177 4.398 4.527 0.080 0.000 0.297 294 F C 1.656 177.528 175.800 0.120 0.000 1.103 294 F CA 1.658 59.716 58.000 0.097 0.000 1.248 294 F CB -0.653 38.401 39.000 0.091 0.000 0.999 294 F HN -0.174 nan 8.300 nan 0.000 0.475 295 D N 0.088 120.640 120.400 0.253 0.000 2.149 295 D HA -0.169 4.511 4.640 0.067 0.000 0.198 295 D C 2.538 178.929 176.300 0.152 0.000 0.990 295 D CA 1.608 55.719 54.000 0.184 0.000 0.839 295 D CB -0.647 40.357 40.800 0.339 0.000 0.948 295 D HN 0.255 nan 8.370 nan 0.000 0.460 296 V N 0.618 120.664 119.914 0.219 0.000 2.307 296 V HA -0.189 3.971 4.120 0.067 0.000 0.245 296 V C 2.673 178.810 176.094 0.072 0.000 1.045 296 V CA 0.975 63.406 62.300 0.218 0.000 1.024 296 V CB -0.450 31.463 31.823 0.151 0.000 0.651 296 V HN 0.056 nan 8.190 nan 0.000 0.449 297 V N 0.194 120.092 119.914 -0.027 0.000 2.392 297 V HA -0.292 3.868 4.120 0.067 0.000 0.249 297 V C 2.547 178.558 176.094 -0.139 0.000 1.059 297 V CA 2.456 64.704 62.300 -0.087 0.000 1.051 297 V CB -0.847 30.904 31.823 -0.120 0.000 0.658 297 V HN 0.518 nan 8.190 nan 0.000 0.455 298 R N -0.219 120.131 120.500 -0.250 0.000 2.066 298 R HA -0.206 4.174 4.340 0.067 0.000 0.232 298 R C 2.410 178.644 176.300 -0.111 0.000 1.131 298 R CA 2.069 58.018 56.100 -0.251 0.000 0.955 298 R CB -0.186 29.883 30.300 -0.384 0.000 0.851 298 R HN 0.610 nan 8.270 nan 0.000 0.432 299 Q N -0.526 119.243 119.800 -0.052 0.000 2.204 299 Q HA 0.027 4.407 4.340 0.067 0.000 0.198 299 Q C -0.070 175.963 176.000 0.055 0.000 0.946 299 Q CA 0.494 56.284 55.803 -0.022 0.000 0.859 299 Q CB 0.376 29.058 28.738 -0.094 0.000 0.946 299 Q HN 0.356 nan 8.270 nan 0.000 0.474 300 C N 0.898 120.264 119.300 0.110 0.000 2.520 300 C HA 0.333 4.833 4.460 0.067 0.000 0.376 300 C C 0.820 175.828 174.990 0.030 0.000 1.268 300 C CA -0.758 58.315 59.018 0.091 0.000 2.414 300 C CB 0.876 28.659 27.740 0.071 0.000 2.521 300 C HN 0.453 nan 8.230 nan 0.000 0.618 301 S N 0.705 116.418 115.700 0.022 0.000 2.579 301 S HA 0.284 4.794 4.470 0.067 0.000 0.275 301 S C 1.242 175.842 174.600 -0.001 0.000 1.345 301 S CA 0.287 58.489 58.200 0.003 0.000 1.031 301 S CB 0.680 63.875 63.200 -0.007 0.000 0.892 301 S HN 0.976 nan 8.310 nan 0.000 0.529 302 G N 2.001 110.797 108.800 -0.006 0.000 2.813 302 G HA2 0.215 4.215 3.960 0.067 0.000 0.209 302 G HA3 0.215 4.215 3.960 0.067 0.000 0.209 302 G C -0.157 174.740 174.900 -0.005 0.000 1.150 302 G CA 0.097 45.193 45.100 -0.007 0.000 0.785 302 G HN 0.600 nan 8.290 nan 0.000 0.535 303 V N 1.973 121.884 119.914 -0.005 0.000 2.378 303 V HA 0.339 4.500 4.120 0.067 0.000 0.288 303 V C 0.457 176.559 176.094 0.013 0.000 1.016 303 V CA -0.868 61.432 62.300 -0.001 0.000 0.840 303 V CB 1.051 32.866 31.823 -0.013 0.000 0.994 303 V HN 0.295 nan 8.190 nan 0.000 0.431 304 T N 1.673 116.246 114.554 0.032 0.000 2.919 304 T HA 0.166 4.557 4.350 0.067 0.000 0.302 304 T C 0.975 175.752 174.700 0.128 0.000 1.031 304 T CA -0.126 62.014 62.100 0.067 0.000 1.127 304 T CB 0.602 69.501 68.868 0.053 0.000 0.952 304 T HN 0.359 nan 8.240 nan 0.000 0.540 305 F N 2.579 122.513 119.950 -0.026 0.000 2.095 305 F HA -0.016 4.550 4.527 0.066 0.000 0.298 305 F C 1.595 177.379 175.800 -0.026 0.000 1.104 305 F CA 1.443 59.428 58.000 -0.025 0.000 1.232 305 F CB -0.895 38.089 39.000 -0.028 0.000 0.987 305 F HN 0.939 nan 8.300 nan 0.000 0.475 306 Q N 0.000 119.931 119.800 0.219 0.000 2.315 306 Q HA 0.000 4.380 4.340 0.067 0.000 0.214 306 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 306 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481