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 2z3e_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 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 G N 0.674 109.515 108.800 0.068 0.000 2.576 2 G HA2 0.289 4.280 3.960 0.052 0.000 0.686 2 G HA3 0.289 4.280 3.960 0.052 0.000 0.686 2 G C -1.621 173.392 174.900 0.188 0.000 1.242 2 G CA -0.337 44.818 45.100 0.093 0.000 0.819 2 G HN 1.323 nan 8.290 nan 0.000 0.655 3 F N 2.030 121.960 119.950 -0.034 0.000 2.617 3 F HA 0.734 5.291 4.527 0.050 0.000 0.325 3 F C 0.079 175.881 175.800 0.003 0.000 1.179 3 F CA -0.824 57.133 58.000 -0.071 0.000 0.965 3 F CB 1.533 40.432 39.000 -0.167 0.000 1.232 3 F HN 0.572 nan 8.300 nan 0.000 0.461 4 R N 3.806 124.185 120.500 -0.201 0.000 2.740 4 R HA 0.410 4.781 4.340 0.052 0.000 0.282 4 R C -0.738 175.618 176.300 0.093 0.000 0.969 4 R CA -1.167 54.934 56.100 0.002 0.000 0.918 4 R CB 2.264 32.551 30.300 -0.020 0.000 1.175 4 R HN 0.495 nan 8.270 nan 0.000 0.464 5 K N 2.727 123.261 120.400 0.223 0.000 2.419 5 K HA 0.024 4.376 4.320 0.052 0.000 0.282 5 K C 0.169 176.743 176.600 -0.044 0.000 1.056 5 K CA 0.439 56.757 56.287 0.051 0.000 1.035 5 K CB 0.359 32.775 32.500 -0.140 0.000 0.921 5 K HN 0.493 nan 8.250 nan 0.000 0.472 6 M N 2.290 121.830 119.600 -0.099 0.000 2.321 6 M HA 0.385 4.897 4.480 0.052 0.000 0.315 6 M C -1.143 175.017 176.300 -0.233 0.000 1.052 6 M CA -0.351 54.855 55.300 -0.157 0.000 0.936 6 M CB 1.778 34.260 32.600 -0.196 0.000 1.639 6 M HN 0.640 nan 8.290 nan 0.000 0.433 7 A N 3.720 126.422 122.820 -0.196 0.000 2.294 7 A HA 0.771 5.122 4.320 0.052 0.000 0.330 7 A C -0.999 176.454 177.584 -0.219 0.000 1.133 7 A CA -0.589 51.328 52.037 -0.199 0.000 0.836 7 A CB 0.498 19.439 19.000 -0.099 0.000 1.190 7 A HN 0.794 nan 8.150 nan 0.000 0.492 8 F N 0.636 120.546 119.950 -0.067 0.000 2.450 8 F HA 0.357 4.915 4.527 0.051 0.000 0.339 8 F C -1.700 174.189 175.800 0.148 0.000 1.146 8 F CA -1.116 56.916 58.000 0.054 0.000 1.267 8 F CB 0.162 39.228 39.000 0.111 0.000 1.178 8 F HN 0.294 nan 8.300 nan 0.000 0.585 9 P HA 0.100 nan 4.420 nan 0.000 0.276 9 P C -0.179 177.290 177.300 0.282 0.000 1.230 9 P CA -0.115 63.128 63.100 0.238 0.000 0.776 9 P CB 0.803 32.604 31.700 0.169 0.000 0.888 10 S N 0.437 116.262 115.700 0.207 0.000 2.557 10 S HA 0.119 4.620 4.470 0.052 0.000 0.223 10 S C 1.930 176.525 174.600 -0.009 0.000 0.969 10 S CA 0.214 58.503 58.200 0.149 0.000 0.927 10 S CB -0.642 62.681 63.200 0.204 0.000 0.806 10 S HN 0.489 nan 8.310 nan 0.000 0.489 11 G N 2.938 111.750 108.800 0.020 0.000 2.476 11 G HA2 -0.223 3.769 3.960 0.052 0.000 0.218 11 G HA3 -0.223 3.769 3.960 0.052 0.000 0.218 11 G C 1.477 176.351 174.900 -0.043 0.000 1.164 11 G CA 0.819 45.919 45.100 -0.000 0.000 0.768 11 G HN 0.553 nan 8.290 nan 0.000 0.560 12 K N -0.189 120.166 120.400 -0.076 0.000 2.155 12 K HA 0.059 4.410 4.320 0.052 0.000 0.203 12 K C 2.574 179.096 176.600 -0.130 0.000 1.052 12 K CA 0.792 57.023 56.287 -0.092 0.000 0.948 12 K CB -0.120 32.322 32.500 -0.097 0.000 0.728 12 K HN 0.239 nan 8.250 nan 0.000 0.448 13 V N 1.750 121.507 119.914 -0.261 0.000 2.358 13 V HA -0.210 3.941 4.120 0.052 0.000 0.246 13 V C 1.922 177.963 176.094 -0.089 0.000 1.047 13 V CA 1.669 63.825 62.300 -0.239 0.000 1.035 13 V CB -0.418 30.994 31.823 -0.684 0.000 0.658 13 V HN 0.309 nan 8.190 nan 0.000 0.452 14 E N 0.675 120.831 120.200 -0.073 0.000 2.070 14 E HA -0.204 4.177 4.350 0.052 0.000 0.197 14 E C 2.206 178.813 176.600 0.011 0.000 1.004 14 E CA 1.361 57.757 56.400 -0.007 0.000 0.805 14 E CB -0.520 29.185 29.700 0.009 0.000 0.744 14 E HN 0.638 nan 8.360 nan 0.000 0.451 15 G N -0.258 108.538 108.800 -0.007 0.000 2.653 15 G HA2 -0.201 3.791 3.960 0.052 0.000 0.212 15 G HA3 -0.201 3.791 3.960 0.052 0.000 0.212 15 G C 1.077 175.972 174.900 -0.009 0.000 1.138 15 G CA 0.548 45.645 45.100 -0.006 0.000 0.782 15 G HN 0.290 nan 8.290 nan 0.000 0.535 16 C N 0.114 119.422 119.300 0.012 0.000 3.336 16 C HA 0.448 4.939 4.460 0.052 0.000 0.291 16 C C 0.509 175.568 174.990 0.115 0.000 1.363 16 C CA -0.861 58.178 59.018 0.034 0.000 1.737 16 C CB -0.597 27.139 27.740 -0.006 0.000 2.274 16 C HN 0.242 nan 8.230 nan 0.000 0.663 17 M N 2.337 121.995 119.600 0.095 0.000 2.211 17 M HA 0.479 4.990 4.480 0.052 0.000 0.356 17 M C -0.062 176.303 176.300 0.110 0.000 1.216 17 M CA 0.175 55.523 55.300 0.080 0.000 1.134 17 M CB 0.557 33.189 32.600 0.053 0.000 1.564 17 M HN 0.229 nan 8.290 nan 0.000 0.463 18 V N 1.396 121.350 119.914 0.068 0.000 3.160 18 V HA 0.642 4.793 4.120 0.052 0.000 0.310 18 V C -1.059 175.026 176.094 -0.015 0.000 1.181 18 V CA -1.038 61.275 62.300 0.022 0.000 1.047 18 V CB 2.164 33.963 31.823 -0.041 0.000 1.068 18 V HN 0.857 nan 8.190 nan 0.000 0.441 19 Q N 0.858 120.639 119.800 -0.032 0.000 2.290 19 Q HA 0.716 5.087 4.340 0.052 0.000 0.259 19 Q C -1.615 174.356 176.000 -0.049 0.000 0.941 19 Q CA -0.593 55.193 55.803 -0.028 0.000 0.912 19 Q CB 1.925 30.658 28.738 -0.008 0.000 1.244 19 Q HN 0.810 nan 8.270 nan 0.000 0.441 20 V N 3.710 123.599 119.914 -0.042 0.000 2.448 20 V HA 0.438 4.590 4.120 0.052 0.000 0.295 20 V C -0.421 175.680 176.094 0.012 0.000 1.025 20 V CA -0.585 61.699 62.300 -0.026 0.000 0.859 20 V CB 1.861 33.655 31.823 -0.049 0.000 0.988 20 V HN 0.841 nan 8.190 nan 0.000 0.431 21 T N 3.597 118.169 114.554 0.031 0.000 2.792 21 T HA 0.417 4.798 4.350 0.052 0.000 0.280 21 T C -0.677 174.041 174.700 0.031 0.000 0.990 21 T CA -0.326 61.790 62.100 0.026 0.000 0.960 21 T CB 1.284 70.154 68.868 0.004 0.000 0.939 21 T HN 0.774 nan 8.240 nan 0.000 0.439 22 C N 3.672 122.970 119.300 -0.002 0.000 2.364 22 C HA 0.762 5.253 4.460 0.052 0.000 0.324 22 C C 1.439 176.364 174.990 -0.107 0.000 1.234 22 C CA 0.943 59.882 59.018 -0.131 0.000 1.417 22 C CB -0.732 26.886 27.740 -0.203 0.000 2.101 22 C HN 1.231 nan 8.230 nan 0.000 0.466 23 G N 5.400 114.121 108.800 -0.132 0.000 2.620 23 G HA2 -0.337 3.655 3.960 0.052 0.000 0.315 23 G HA3 -0.337 3.655 3.960 0.052 0.000 0.315 23 G C 0.895 175.767 174.900 -0.047 0.000 1.179 23 G CA 1.595 46.643 45.100 -0.087 0.000 0.971 23 G HN 1.688 nan 8.290 nan 0.000 0.544 24 T N -2.295 112.242 114.554 -0.028 0.000 3.003 24 T HA 0.468 4.849 4.350 0.052 0.000 0.261 24 T C 0.797 175.502 174.700 0.008 0.000 1.003 24 T CA 1.277 63.371 62.100 -0.009 0.000 0.917 24 T CB 0.445 69.309 68.868 -0.007 0.000 1.084 24 T HN 0.788 nan 8.240 nan 0.000 0.522 25 T N 2.969 117.530 114.554 0.012 0.000 2.806 25 T HA 0.539 4.920 4.350 0.052 0.000 0.290 25 T C -0.495 174.225 174.700 0.033 0.000 0.966 25 T CA -0.193 61.929 62.100 0.036 0.000 1.060 25 T CB 1.358 70.262 68.868 0.060 0.000 0.927 25 T HN 0.134 nan 8.240 nan 0.000 0.485 26 T N 4.409 118.988 114.554 0.040 0.000 2.848 26 T HA 0.670 5.051 4.350 0.052 0.000 0.285 26 T C -0.824 173.897 174.700 0.036 0.000 0.995 26 T CA -0.712 61.408 62.100 0.034 0.000 0.970 26 T CB 0.776 69.664 68.868 0.032 0.000 0.976 26 T HN 0.499 nan 8.240 nan 0.000 0.441 27 L N 0.911 122.138 121.223 0.007 0.000 2.510 27 L HA 0.722 5.093 4.340 0.052 0.000 0.252 27 L C -0.664 176.177 176.870 -0.048 0.000 1.091 27 L CA -1.202 53.625 54.840 -0.022 0.000 0.888 27 L CB 0.700 42.724 42.059 -0.058 0.000 1.507 27 L HN 0.304 nan 8.230 nan 0.000 0.407 28 N N 0.108 118.761 118.700 -0.077 0.000 2.514 28 N HA 0.570 5.341 4.740 0.052 0.000 0.277 28 N C -0.288 175.159 175.510 -0.105 0.000 1.126 28 N CA 0.207 53.210 53.050 -0.078 0.000 0.978 28 N CB 1.646 40.084 38.487 -0.082 0.000 1.106 28 N HN 0.990 nan 8.380 nan 0.000 0.461 29 G N 0.134 108.885 108.800 -0.080 0.000 2.568 29 G HA2 0.564 4.556 3.960 0.052 0.000 0.313 29 G HA3 0.564 4.556 3.960 0.052 0.000 0.313 29 G C -1.262 173.620 174.900 -0.029 0.000 1.227 29 G CA -0.464 44.589 45.100 -0.078 0.000 0.979 29 G HN 0.399 nan 8.290 nan 0.000 0.486 30 L N 0.692 121.913 121.223 -0.003 0.000 2.324 30 L HA 0.531 4.902 4.340 0.052 0.000 0.274 30 L C -1.261 175.705 176.870 0.161 0.000 1.012 30 L CA -0.933 53.906 54.840 -0.001 0.000 0.859 30 L CB 1.004 42.937 42.059 -0.210 0.000 1.224 30 L HN 0.562 nan 8.230 nan 0.000 0.429 31 W N 7.744 129.003 121.300 -0.068 0.000 2.481 31 W HA 0.520 5.211 4.660 0.051 0.000 0.320 31 W C -1.597 174.884 176.519 -0.064 0.000 1.209 31 W CA -1.085 56.224 57.345 -0.060 0.000 1.400 31 W CB 0.285 29.709 29.460 -0.059 0.000 1.361 31 W HN 0.367 nan 8.180 nan 0.000 0.456 32 L N 8.034 129.298 121.223 0.067 0.000 2.362 32 L HA 0.281 4.652 4.340 0.052 0.000 0.275 32 L C 0.724 177.568 176.870 -0.043 0.000 0.998 32 L CA -0.931 53.816 54.840 -0.156 0.000 0.820 32 L CB 1.646 43.463 42.059 -0.405 0.000 1.270 32 L HN 0.432 nan 8.230 nan 0.000 0.415 33 D N 1.693 122.026 120.400 -0.113 0.000 3.417 33 D HA -0.294 4.377 4.640 0.052 0.000 0.163 33 D C 0.423 176.746 176.300 0.039 0.000 1.070 33 D CA 2.155 56.133 54.000 -0.037 0.000 1.047 33 D CB -0.212 40.629 40.800 0.069 0.000 0.514 33 D HN 0.977 nan 8.370 nan 0.000 0.532 34 D N 0.582 121.051 120.400 0.116 0.000 2.325 34 D HA 0.061 4.733 4.640 0.052 0.000 0.234 34 D C -0.126 176.260 176.300 0.143 0.000 1.122 34 D CA 0.340 54.453 54.000 0.187 0.000 0.850 34 D CB -0.216 40.652 40.800 0.113 0.000 0.921 34 D HN 0.109 nan 8.370 nan 0.000 0.513 35 T N -0.211 114.415 114.554 0.120 0.000 2.841 35 T HA 0.476 4.858 4.350 0.052 0.000 0.283 35 T C -0.418 174.214 174.700 -0.114 0.000 1.000 35 T CA -0.682 61.351 62.100 -0.112 0.000 0.977 35 T CB 2.437 71.095 68.868 -0.350 0.000 0.979 35 T HN -0.156 nan 8.240 nan 0.000 0.446 36 V N 3.435 123.199 119.914 -0.250 0.000 2.483 36 V HA 0.450 4.602 4.120 0.052 0.000 0.295 36 V C -1.172 174.682 176.094 -0.400 0.000 1.035 36 V CA -0.818 61.364 62.300 -0.197 0.000 0.896 36 V CB 0.939 32.637 31.823 -0.208 0.000 0.986 36 V HN 0.804 nan 8.190 nan 0.000 0.447 37 Y N 3.681 123.911 120.300 -0.117 0.000 2.331 37 Y HA 0.653 5.237 4.550 0.057 0.000 0.338 37 Y C 0.419 176.191 175.900 -0.213 0.000 0.992 37 Y CA -0.556 57.443 58.100 -0.168 0.000 1.121 37 Y CB 1.697 40.038 38.460 -0.198 0.000 1.184 37 Y HN 0.876 nan 8.280 nan 0.000 0.469 38 C N 1.764 120.997 119.300 -0.112 0.000 3.291 38 C HA 0.711 5.202 4.460 0.052 0.000 0.316 38 C C -3.000 171.825 174.990 -0.276 0.000 1.391 38 C CA -3.119 55.778 59.018 -0.202 0.000 1.394 38 C CB 1.901 29.522 27.740 -0.198 0.000 1.744 38 C HN 0.520 nan 8.230 nan 0.000 0.461 39 P HA 0.168 nan 4.420 nan 0.000 0.263 39 P C 0.770 177.853 177.300 -0.361 0.000 1.195 39 P CA 0.252 62.978 63.100 -0.624 0.000 0.762 39 P CB 0.389 31.363 31.700 -1.209 0.000 0.799 40 R N 4.473 124.863 120.500 -0.183 0.000 2.193 40 R HA -0.187 4.184 4.340 0.052 0.000 0.229 40 R C 1.685 178.056 176.300 0.120 0.000 1.110 40 R CA 1.383 57.442 56.100 -0.069 0.000 0.988 40 R CB -1.049 29.145 30.300 -0.177 0.000 0.871 40 R HN 0.636 nan 8.270 nan 0.000 0.458 41 H N 0.039 119.197 119.070 0.146 0.000 2.567 41 H HA 0.038 4.625 4.556 0.052 0.000 0.276 41 H C 1.623 177.040 175.328 0.148 0.000 1.016 41 H CA 0.646 56.852 56.048 0.264 0.000 1.186 41 H CB -0.002 29.913 29.762 0.255 0.000 1.351 41 H HN 0.126 nan 8.280 nan 0.000 0.605 42 V N 2.548 122.514 119.914 0.087 0.000 2.794 42 V HA -0.234 3.918 4.120 0.052 0.000 0.260 42 V C 2.229 178.413 176.094 0.150 0.000 1.103 42 V CA 1.824 64.189 62.300 0.109 0.000 1.125 42 V CB -0.684 31.179 31.823 0.067 0.000 0.702 42 V HN 0.691 nan 8.190 nan 0.000 0.494 43 I N -3.564 117.123 120.570 0.194 0.000 3.860 43 I HA 0.221 4.422 4.170 0.052 0.000 0.319 43 I C 0.891 177.046 176.117 0.063 0.000 1.279 43 I CA -0.240 61.131 61.300 0.118 0.000 1.220 43 I CB -0.521 37.583 38.000 0.173 0.000 1.027 43 I HN 0.098 nan 8.210 nan 0.000 0.428 44 C N 3.345 122.708 119.300 0.106 0.000 2.415 44 C HA 0.321 4.812 4.460 0.052 0.000 0.369 44 C C 1.193 176.191 174.990 0.012 0.000 1.279 44 C CA -0.320 58.725 59.018 0.044 0.000 1.886 44 C CB 0.263 28.051 27.740 0.080 0.000 2.468 44 C HN 0.536 nan 8.230 nan 0.000 0.553 45 T N 1.777 116.316 114.554 -0.024 0.000 2.792 45 T HA 0.194 4.575 4.350 0.052 0.000 0.286 45 T C 1.008 175.694 174.700 -0.023 0.000 0.970 45 T CA 0.146 62.230 62.100 -0.027 0.000 1.187 45 T CB 0.629 69.472 68.868 -0.041 0.000 0.915 45 T HN 0.818 nan 8.240 nan 0.000 0.529 46 A N 2.778 125.591 122.820 -0.012 0.000 2.248 46 A HA -0.051 4.300 4.320 0.052 0.000 0.210 46 A C 2.263 179.835 177.584 -0.019 0.000 1.174 46 A CA 0.737 52.766 52.037 -0.012 0.000 0.750 46 A CB -0.399 18.599 19.000 -0.003 0.000 0.780 46 A HN 0.942 nan 8.150 nan 0.000 0.478 47 E N -0.489 119.697 120.200 -0.023 0.000 2.216 47 E HA -0.048 4.334 4.350 0.052 0.000 0.192 47 E C -0.164 176.416 176.600 -0.033 0.000 0.973 47 E CA 0.556 56.941 56.400 -0.024 0.000 0.851 47 E CB -0.270 29.417 29.700 -0.021 0.000 0.804 47 E HN 0.440 nan 8.360 nan 0.000 0.477 48 D N 0.614 120.987 120.400 -0.045 0.000 3.058 48 D HA 0.164 4.836 4.640 0.052 0.000 0.272 48 D C 0.603 176.855 176.300 -0.080 0.000 1.350 48 D CA -0.192 53.770 54.000 -0.063 0.000 0.863 48 D CB 0.513 41.267 40.800 -0.075 0.000 1.064 48 D HN 0.044 nan 8.370 nan 0.000 0.488 49 M N -0.162 119.405 119.600 -0.055 0.000 2.506 49 M HA 0.052 4.564 4.480 0.052 0.000 0.260 49 M C 1.970 178.249 176.300 -0.035 0.000 1.104 49 M CA 0.412 55.685 55.300 -0.045 0.000 1.112 49 M CB -0.199 32.377 32.600 -0.040 0.000 1.401 49 M HN 0.229 nan 8.290 nan 0.000 0.473 50 L N -0.322 120.879 121.223 -0.036 0.000 2.046 50 L HA -0.148 4.223 4.340 0.052 0.000 0.208 50 L C 0.698 177.553 176.870 -0.026 0.000 1.077 50 L CA 1.064 55.888 54.840 -0.026 0.000 0.747 50 L CB -0.605 41.439 42.059 -0.024 0.000 0.896 50 L HN 0.335 nan 8.230 nan 0.000 0.432 51 N N -0.741 117.934 118.700 -0.042 0.000 2.732 51 N HA 0.206 4.978 4.740 0.052 0.000 0.235 51 N C -2.775 172.685 175.510 -0.084 0.000 1.466 51 N CA -1.105 51.919 53.050 -0.043 0.000 0.751 51 N CB 0.934 39.402 38.487 -0.032 0.000 1.317 51 N HN -0.136 nan 8.380 nan 0.000 0.525 52 P HA 0.249 nan 4.420 nan 0.000 0.284 52 P C -1.041 176.108 177.300 -0.252 0.000 1.253 52 P CA -0.309 62.613 63.100 -0.297 0.000 0.800 52 P CB 0.923 32.258 31.700 -0.609 0.000 0.961 53 N N 2.192 120.756 118.700 -0.226 0.000 2.511 53 N HA 0.124 4.896 4.740 0.052 0.000 0.249 53 N C 0.238 175.680 175.510 -0.113 0.000 0.971 53 N CA -0.338 52.650 53.050 -0.104 0.000 0.938 53 N CB 0.506 38.970 38.487 -0.038 0.000 1.131 53 N HN 0.261 nan 8.380 nan 0.000 0.505 54 Y N 1.681 122.003 120.300 0.038 0.000 2.263 54 Y HA -0.108 4.475 4.550 0.055 0.000 0.292 54 Y C 2.169 178.098 175.900 0.048 0.000 1.130 54 Y CA 0.917 59.047 58.100 0.050 0.000 1.179 54 Y CB 0.389 38.886 38.460 0.061 0.000 0.998 54 Y HN 0.559 nan 8.280 nan 0.000 0.532 55 E N 0.392 120.708 120.200 0.194 0.000 2.058 55 E HA -0.266 4.115 4.350 0.052 0.000 0.194 55 E C 1.420 178.072 176.600 0.086 0.000 0.997 55 E CA 1.700 58.172 56.400 0.120 0.000 0.801 55 E CB -0.807 28.945 29.700 0.085 0.000 0.746 55 E HN 0.521 nan 8.360 nan 0.000 0.450 56 D N 0.802 121.235 120.400 0.056 0.000 2.097 56 D HA -0.085 4.586 4.640 0.052 0.000 0.197 56 D C 2.264 178.575 176.300 0.019 0.000 0.984 56 D CA 0.958 54.974 54.000 0.026 0.000 0.826 56 D CB -0.075 40.727 40.800 0.004 0.000 0.973 56 D HN 0.102 nan 8.370 nan 0.000 0.460 57 L N -0.149 121.079 121.223 0.008 0.000 2.083 57 L HA -0.112 4.259 4.340 0.052 0.000 0.209 57 L C 2.326 179.225 176.870 0.048 0.000 1.083 57 L CA 0.412 55.252 54.840 0.001 0.000 0.752 57 L CB -0.366 41.664 42.059 -0.049 0.000 0.899 57 L HN 0.225 nan 8.230 nan 0.000 0.433 58 L N -0.157 121.131 121.223 0.109 0.000 2.072 58 L HA -0.144 4.228 4.340 0.052 0.000 0.205 58 L C 2.275 179.223 176.870 0.130 0.000 1.079 58 L CA 1.427 56.358 54.840 0.152 0.000 0.752 58 L CB -0.354 41.829 42.059 0.207 0.000 0.906 58 L HN 0.072 nan 8.230 nan 0.000 0.436 59 I N -0.266 120.363 120.570 0.097 0.000 2.399 59 I HA -0.307 3.894 4.170 0.052 0.000 0.254 59 I C 2.304 178.452 176.117 0.052 0.000 1.146 59 I CA 1.385 62.732 61.300 0.078 0.000 1.412 59 I CB -0.202 37.829 38.000 0.050 0.000 1.076 59 I HN 0.232 nan 8.210 nan 0.000 0.432 60 R N 0.277 120.791 120.500 0.024 0.000 2.339 60 R HA 0.028 4.399 4.340 0.052 0.000 0.199 60 R C 0.043 176.312 176.300 -0.052 0.000 1.018 60 R CA 0.401 56.493 56.100 -0.013 0.000 1.036 60 R CB -0.027 30.256 30.300 -0.027 0.000 0.899 60 R HN 0.121 nan 8.270 nan 0.000 0.473 61 K N 0.669 121.041 120.400 -0.046 0.000 2.156 61 K HA 0.236 4.588 4.320 0.052 0.000 0.254 61 K C 0.158 176.691 176.600 -0.110 0.000 0.950 61 K CA -0.302 55.890 56.287 -0.159 0.000 0.849 61 K CB 1.981 34.350 32.500 -0.219 0.000 1.100 61 K HN -0.022 nan 8.250 nan 0.000 0.434 62 S N 0.761 116.306 115.700 -0.258 0.000 2.690 62 S HA 0.255 4.756 4.470 0.052 0.000 0.285 62 S C 0.931 175.393 174.600 -0.230 0.000 1.135 62 S CA -0.541 57.545 58.200 -0.190 0.000 1.020 62 S CB 0.591 63.572 63.200 -0.365 0.000 1.159 62 S HN 0.447 nan 8.310 nan 0.000 0.534 63 N N 1.584 120.286 118.700 0.003 0.000 2.166 63 N HA -0.107 4.664 4.740 0.052 0.000 0.186 63 N C 1.446 177.012 175.510 0.093 0.000 1.019 63 N CA 1.570 54.691 53.050 0.119 0.000 0.856 63 N CB -0.710 37.915 38.487 0.229 0.000 0.993 63 N HN 0.865 nan 8.380 nan 0.000 0.426 64 H N -1.878 117.208 119.070 0.027 0.000 2.524 64 H HA 0.364 4.951 4.556 0.053 0.000 0.280 64 H C 0.704 175.984 175.328 -0.080 0.000 1.018 64 H CA 0.122 56.165 56.048 -0.008 0.000 1.165 64 H CB 0.018 29.773 29.762 -0.012 0.000 1.411 64 H HN -0.050 nan 8.280 nan 0.000 0.569 65 S N 0.328 115.794 115.700 -0.391 0.000 2.461 65 S HA 0.068 4.569 4.470 0.052 0.000 0.228 65 S C 0.092 174.357 174.600 -0.559 0.000 1.005 65 S CA 0.210 58.103 58.200 -0.512 0.000 0.942 65 S CB -0.143 62.613 63.200 -0.741 0.000 0.776 65 S HN 0.226 nan 8.310 nan 0.000 0.514 66 F N 1.317 121.176 119.950 -0.152 0.000 2.420 66 F HA 0.544 5.103 4.527 0.054 0.000 0.342 66 F C -0.241 175.505 175.800 -0.091 0.000 1.113 66 F CA -0.995 56.930 58.000 -0.124 0.000 1.059 66 F CB 0.741 39.648 39.000 -0.154 0.000 1.128 66 F HN -0.152 nan 8.300 nan 0.000 0.475 67 L N 3.896 125.169 121.223 0.083 0.000 2.322 67 L HA 0.672 5.043 4.340 0.052 0.000 0.281 67 L C -0.811 176.051 176.870 -0.014 0.000 1.014 67 L CA -0.891 53.961 54.840 0.019 0.000 0.815 67 L CB 1.699 43.755 42.059 -0.005 0.000 1.247 67 L HN 0.296 nan 8.230 nan 0.000 0.421 68 V N 2.906 122.775 119.914 -0.075 0.000 2.384 68 V HA 0.354 4.506 4.120 0.052 0.000 0.287 68 V C -0.277 175.718 176.094 -0.165 0.000 1.020 68 V CA -0.473 61.736 62.300 -0.150 0.000 0.850 68 V CB 1.533 33.201 31.823 -0.257 0.000 0.987 68 V HN 0.792 nan 8.190 nan 0.000 0.436 69 Q N 3.548 123.268 119.800 -0.133 0.000 2.341 69 Q HA 0.724 5.096 4.340 0.052 0.000 0.268 69 Q C -0.581 175.353 176.000 -0.110 0.000 1.013 69 Q CA -0.613 55.125 55.803 -0.108 0.000 0.798 69 Q CB 1.703 30.409 28.738 -0.052 0.000 1.253 69 Q HN 0.878 nan 8.270 nan 0.000 0.457 70 A N 3.900 126.642 122.820 -0.129 0.000 2.394 70 A HA 0.702 5.054 4.320 0.052 0.000 0.333 70 A C 0.638 178.241 177.584 0.032 0.000 1.397 70 A CA 0.335 52.344 52.037 -0.047 0.000 0.884 70 A CB 0.110 19.033 19.000 -0.129 0.000 1.147 70 A HN 1.126 nan 8.150 nan 0.000 0.505 71 G N 3.140 111.967 108.800 0.045 0.000 2.536 71 G HA2 -0.405 3.587 3.960 0.052 0.000 0.280 71 G HA3 -0.405 3.587 3.960 0.052 0.000 0.280 71 G C 0.705 175.621 174.900 0.026 0.000 1.152 71 G CA 0.824 45.952 45.100 0.047 0.000 0.970 71 G HN 1.609 nan 8.290 nan 0.000 0.549 72 N N -0.375 118.341 118.700 0.026 0.000 2.280 72 N HA 0.362 5.133 4.740 0.052 0.000 0.192 72 N C 0.335 175.849 175.510 0.006 0.000 1.109 72 N CA 0.394 53.453 53.050 0.015 0.000 0.855 72 N CB 0.605 39.103 38.487 0.019 0.000 0.974 72 N HN 0.564 nan 8.380 nan 0.000 0.482 73 V N 1.227 121.143 119.914 0.003 0.000 2.509 73 V HA 0.177 4.329 4.120 0.052 0.000 0.284 73 V C -0.017 176.046 176.094 -0.052 0.000 1.047 73 V CA -0.759 61.534 62.300 -0.012 0.000 0.952 73 V CB 1.504 33.333 31.823 0.010 0.000 0.988 73 V HN 0.279 nan 8.190 nan 0.000 0.469 74 Q N 3.711 123.478 119.800 -0.055 0.000 2.256 74 Q HA 0.514 4.885 4.340 0.052 0.000 0.254 74 Q C -0.791 175.140 176.000 -0.114 0.000 0.916 74 Q CA -0.246 55.508 55.803 -0.081 0.000 0.932 74 Q CB 1.983 30.691 28.738 -0.051 0.000 1.207 74 Q HN 0.600 nan 8.270 nan 0.000 0.426 75 L N 2.380 123.493 121.223 -0.184 0.000 2.289 75 L HA 0.444 4.815 4.340 0.052 0.000 0.285 75 L C 0.594 177.382 176.870 -0.137 0.000 1.049 75 L CA -0.550 54.159 54.840 -0.218 0.000 0.804 75 L CB 1.073 42.869 42.059 -0.438 0.000 1.195 75 L HN 0.335 nan 8.230 nan 0.000 0.428 76 R N 2.429 122.878 120.500 -0.086 0.000 2.267 76 R HA 0.301 4.672 4.340 0.052 0.000 0.319 76 R C -0.876 175.397 176.300 -0.044 0.000 1.067 76 R CA -0.517 55.557 56.100 -0.043 0.000 0.936 76 R CB 0.864 31.154 30.300 -0.016 0.000 1.006 76 R HN 0.414 nan 8.270 nan 0.000 0.452 77 V N 8.020 127.921 119.914 -0.021 0.000 2.446 77 V HA 0.026 4.178 4.120 0.052 0.000 0.276 77 V C 1.176 177.295 176.094 0.043 0.000 1.030 77 V CA 0.311 62.606 62.300 -0.008 0.000 1.033 77 V CB 0.688 32.518 31.823 0.011 0.000 0.993 77 V HN 0.794 nan 8.190 nan 0.000 0.477 78 I N 2.061 122.650 120.570 0.031 0.000 4.154 78 I HA 0.737 4.938 4.170 0.052 0.000 0.334 78 I C 0.673 176.822 176.117 0.054 0.000 1.371 78 I CA 0.015 61.343 61.300 0.048 0.000 1.110 78 I CB 0.552 38.567 38.000 0.025 0.000 1.085 78 I HN 0.597 nan 8.210 nan 0.000 0.398 79 G N 1.054 109.892 108.800 0.063 0.000 2.506 79 G HA2 0.590 4.581 3.960 0.052 0.000 0.292 79 G HA3 0.590 4.581 3.960 0.052 0.000 0.292 79 G C -1.831 173.119 174.900 0.082 0.000 1.425 79 G CA -0.452 44.676 45.100 0.047 0.000 0.788 79 G HN 0.490 nan 8.290 nan 0.000 0.490 80 H N -2.048 116.971 119.070 -0.085 0.000 3.114 80 H HA 0.730 5.317 4.556 0.052 0.000 0.325 80 H C -1.143 174.130 175.328 -0.091 0.000 1.206 80 H CA -0.369 55.592 56.048 -0.144 0.000 1.316 80 H CB 1.159 30.800 29.762 -0.201 0.000 1.981 80 H HN 1.360 nan 8.280 nan 0.000 0.527 81 S N 2.418 118.085 115.700 -0.054 0.000 2.550 81 S HA 0.494 4.995 4.470 0.052 0.000 0.270 81 S C -0.621 173.965 174.600 -0.023 0.000 1.145 81 S CA -1.077 57.089 58.200 -0.058 0.000 0.852 81 S CB 2.561 65.716 63.200 -0.073 0.000 1.119 81 S HN 0.767 nan 8.310 nan 0.000 0.465 82 M N 2.373 121.972 119.600 -0.001 0.000 2.144 82 M HA 0.423 4.935 4.480 0.052 0.000 0.356 82 M C -0.613 175.676 176.300 -0.018 0.000 1.217 82 M CA -0.053 55.243 55.300 -0.007 0.000 1.087 82 M CB 1.129 33.741 32.600 0.020 0.000 1.609 82 M HN 0.854 nan 8.290 nan 0.000 0.467 83 Q N 5.477 125.261 119.800 -0.027 0.000 2.456 83 Q HA 0.279 4.650 4.340 0.052 0.000 0.252 83 Q C -0.457 175.513 176.000 -0.050 0.000 1.042 83 Q CA -0.397 55.393 55.803 -0.022 0.000 0.766 83 Q CB 0.550 29.292 28.738 0.007 0.000 1.196 83 Q HN 1.092 nan 8.270 nan 0.000 0.504 84 N N 1.209 119.877 118.700 -0.052 0.000 1.293 84 N HA -0.284 4.487 4.740 0.052 0.000 0.140 84 N C 0.054 175.502 175.510 -0.105 0.000 0.753 84 N CA 1.886 54.893 53.050 -0.071 0.000 0.979 84 N CB -1.166 37.272 38.487 -0.082 0.000 1.228 84 N HN 0.671 nan 8.380 nan 0.000 0.509 85 C N 1.865 121.090 119.300 -0.125 0.000 2.614 85 C HA 0.500 4.992 4.460 0.052 0.000 0.299 85 C C 0.963 175.910 174.990 -0.073 0.000 1.293 85 C CA -0.388 58.546 59.018 -0.139 0.000 1.713 85 C CB -1.636 26.026 27.740 -0.131 0.000 1.890 85 C HN 0.167 nan 8.230 nan 0.000 0.602 86 L N 0.101 121.270 121.223 -0.090 0.000 2.301 86 L HA 0.636 5.008 4.340 0.052 0.000 0.264 86 L C -0.556 176.263 176.870 -0.085 0.000 1.016 86 L CA -0.685 54.108 54.840 -0.078 0.000 0.821 86 L CB 1.667 43.689 42.059 -0.062 0.000 1.346 86 L HN 0.020 nan 8.230 nan 0.000 0.429 87 L N 1.262 122.418 121.223 -0.111 0.000 2.334 87 L HA 0.528 4.900 4.340 0.052 0.000 0.276 87 L C -0.375 176.387 176.870 -0.180 0.000 1.014 87 L CA -0.629 54.124 54.840 -0.144 0.000 0.815 87 L CB 1.812 43.737 42.059 -0.223 0.000 1.268 87 L HN 0.469 nan 8.230 nan 0.000 0.428 88 R N 3.821 124.206 120.500 -0.193 0.000 2.275 88 R HA 0.529 4.901 4.340 0.052 0.000 0.326 88 R C -1.232 174.898 176.300 -0.283 0.000 0.973 88 R CA -0.540 55.387 56.100 -0.289 0.000 0.854 88 R CB 1.100 31.286 30.300 -0.190 0.000 1.156 88 R HN 0.488 nan 8.270 nan 0.000 0.487 89 L N 4.167 125.181 121.223 -0.350 0.000 2.275 89 L HA 0.405 4.776 4.340 0.052 0.000 0.288 89 L C -0.019 176.718 176.870 -0.222 0.000 1.046 89 L CA -0.986 53.673 54.840 -0.301 0.000 0.805 89 L CB 1.031 42.862 42.059 -0.380 0.000 1.193 89 L HN 0.205 nan 8.230 nan 0.000 0.426 90 K N 4.005 124.325 120.400 -0.134 0.000 2.248 90 K HA 0.440 4.791 4.320 0.052 0.000 0.281 90 K C -0.259 176.301 176.600 -0.068 0.000 1.054 90 K CA -0.408 55.829 56.287 -0.084 0.000 0.903 90 K CB 1.763 34.236 32.500 -0.045 0.000 1.077 90 K HN 0.431 nan 8.250 nan 0.000 0.474 91 V N -1.128 118.749 119.914 -0.060 0.000 3.093 91 V HA 0.356 4.507 4.120 0.052 0.000 0.320 91 V C 0.836 176.931 176.094 0.000 0.000 1.093 91 V CA -0.760 61.496 62.300 -0.074 0.000 1.016 91 V CB 1.459 33.160 31.823 -0.204 0.000 1.096 91 V HN 0.678 nan 8.190 nan 0.000 0.452 92 D N -0.550 119.849 120.400 -0.002 0.000 2.355 92 D HA 0.051 4.723 4.640 0.052 0.000 0.218 92 D C 0.533 176.877 176.300 0.075 0.000 1.004 92 D CA 0.315 54.333 54.000 0.031 0.000 0.880 92 D CB -0.088 40.721 40.800 0.015 0.000 0.911 92 D HN 0.618 nan 8.370 nan 0.000 0.528 93 T N 0.273 114.907 114.554 0.133 0.000 2.840 93 T HA 0.396 4.778 4.350 0.052 0.000 0.287 93 T C -0.454 174.495 174.700 0.415 0.000 0.991 93 T CA -0.699 61.544 62.100 0.240 0.000 0.964 93 T CB 1.711 70.752 68.868 0.290 0.000 0.954 93 T HN -0.092 nan 8.240 nan 0.000 0.438 94 S N 3.441 119.286 115.700 0.241 0.000 2.549 94 S HA 0.141 4.642 4.470 0.052 0.000 0.283 94 S C 0.643 175.194 174.600 -0.081 0.000 1.320 94 S CA -0.690 57.589 58.200 0.131 0.000 1.058 94 S CB 0.167 63.385 63.200 0.029 0.000 0.882 94 S HN 0.670 nan 8.310 nan 0.000 0.498 95 N N 3.767 122.083 118.700 -0.641 0.000 2.427 95 N HA 0.103 4.874 4.740 0.052 0.000 0.269 95 N C -1.241 173.924 175.510 -0.575 0.000 1.235 95 N CA -1.967 50.304 53.050 -1.298 0.000 0.934 95 N CB 0.720 38.032 38.487 -1.959 0.000 1.121 95 N HN 0.270 nan 8.380 nan 0.000 0.480 96 P HA -0.094 nan 4.420 nan 0.000 0.223 96 P C 0.143 177.333 177.300 -0.183 0.000 1.151 96 P CA 1.151 64.132 63.100 -0.198 0.000 0.787 96 P CB 0.337 31.973 31.700 -0.107 0.000 0.788 97 K N -0.542 119.711 120.400 -0.244 0.000 2.458 97 K HA 0.104 4.455 4.320 0.052 0.000 0.194 97 K C 0.314 176.821 176.600 -0.155 0.000 1.024 97 K CA 0.102 56.291 56.287 -0.164 0.000 1.108 97 K CB -0.327 32.089 32.500 -0.139 0.000 0.846 97 K HN 0.044 nan 8.250 nan 0.000 0.518 98 T N 4.835 119.271 114.554 -0.197 0.000 2.758 98 T HA 0.040 4.422 4.350 0.052 0.000 0.281 98 T C -1.907 172.786 174.700 -0.012 0.000 0.963 98 T CA -0.791 61.232 62.100 -0.129 0.000 1.201 98 T CB 0.396 69.181 68.868 -0.138 0.000 0.906 98 T HN 0.193 nan 8.240 nan 0.000 0.528 99 P HA 0.249 nan 4.420 nan 0.000 0.276 99 P C -0.257 177.139 177.300 0.160 0.000 1.261 99 P CA -0.804 62.331 63.100 0.059 0.000 0.800 99 P CB 0.784 32.499 31.700 0.025 0.000 1.066 100 K N 1.003 121.455 120.400 0.086 0.000 2.401 100 K HA 0.160 4.511 4.320 0.052 0.000 0.278 100 K C -0.808 175.855 176.600 0.106 0.000 1.018 100 K CA 0.010 56.328 56.287 0.052 0.000 0.981 100 K CB -0.197 32.298 32.500 -0.007 0.000 0.933 100 K HN 0.568 nan 8.250 nan 0.000 0.477 101 Y N -0.174 120.092 120.300 -0.057 0.000 2.581 101 Y HA 0.503 5.082 4.550 0.050 0.000 0.337 101 Y C -1.638 174.213 175.900 -0.082 0.000 1.108 101 Y CA -1.272 56.795 58.100 -0.055 0.000 1.033 101 Y CB 1.347 39.856 38.460 0.082 0.000 1.318 101 Y HN 0.417 nan 8.280 nan 0.000 0.459 102 K N 2.507 122.923 120.400 0.026 0.000 2.385 102 K HA 0.527 4.878 4.320 0.052 0.000 0.248 102 K C -1.701 175.086 176.600 0.312 0.000 0.955 102 K CA -0.810 55.468 56.287 -0.015 0.000 0.816 102 K CB 2.465 34.962 32.500 -0.004 0.000 1.250 102 K HN 0.670 nan 8.250 nan 0.000 0.434 103 F N 1.632 121.675 119.950 0.155 0.000 2.404 103 F HA 0.399 4.954 4.527 0.046 0.000 0.345 103 F C 0.080 175.910 175.800 0.051 0.000 1.110 103 F CA -1.063 57.007 58.000 0.118 0.000 1.130 103 F CB 1.391 40.417 39.000 0.044 0.000 1.129 103 F HN -0.017 nan 8.300 nan 0.000 0.500 104 V N 3.879 123.936 119.914 0.239 0.000 2.841 104 V HA 0.419 4.571 4.120 0.052 0.000 0.310 104 V C -0.620 175.529 176.094 0.092 0.000 1.090 104 V CA -1.002 61.370 62.300 0.120 0.000 0.930 104 V CB 2.390 34.258 31.823 0.075 0.000 1.014 104 V HN 0.674 nan 8.190 nan 0.000 0.425 105 R N 2.897 123.444 120.500 0.079 0.000 2.255 105 R HA 0.634 5.005 4.340 0.052 0.000 0.326 105 R C -1.042 175.353 176.300 0.159 0.000 0.986 105 R CA -0.460 55.710 56.100 0.116 0.000 0.847 105 R CB 1.097 31.418 30.300 0.035 0.000 1.111 105 R HN 0.631 nan 8.270 nan 0.000 0.452 106 I N 2.334 123.045 120.570 0.235 0.000 2.677 106 I HA 0.202 4.403 4.170 0.052 0.000 0.305 106 I C -0.269 175.940 176.117 0.153 0.000 0.988 106 I CA -0.092 61.266 61.300 0.098 0.000 1.260 106 I CB 1.666 39.629 38.000 -0.061 0.000 1.410 106 I HN 0.577 nan 8.210 nan 0.000 0.523 107 Q N 5.106 124.964 119.800 0.098 0.000 2.301 107 Q HA 0.489 4.861 4.340 0.052 0.000 0.267 107 Q C -2.374 173.687 176.000 0.101 0.000 1.035 107 Q CA -2.017 53.861 55.803 0.125 0.000 0.856 107 Q CB 1.354 30.151 28.738 0.100 0.000 1.337 107 Q HN 0.292 nan 8.270 nan 0.000 0.450 108 P HA 0.079 nan 4.420 nan 0.000 0.267 108 P C 0.589 177.912 177.300 0.038 0.000 1.200 108 P CA 0.935 64.081 63.100 0.077 0.000 0.772 108 P CB 0.461 32.200 31.700 0.064 0.000 0.855 109 G N 0.655 109.459 108.800 0.007 0.000 2.253 109 G HA2 -0.249 3.742 3.960 0.052 0.000 0.251 109 G HA3 -0.249 3.742 3.960 0.052 0.000 0.251 109 G C 0.212 175.113 174.900 0.003 0.000 0.998 109 G CA -0.238 44.855 45.100 -0.012 0.000 0.621 109 G HN 0.580 nan 8.290 nan 0.000 0.524 110 Q N 1.184 121.002 119.800 0.030 0.000 2.368 110 Q HA 0.531 4.902 4.340 0.052 0.000 0.237 110 Q C 0.738 176.777 176.000 0.066 0.000 0.987 110 Q CA 0.573 56.403 55.803 0.045 0.000 0.896 110 Q CB 0.932 29.696 28.738 0.043 0.000 1.241 110 Q HN 0.549 nan 8.270 nan 0.000 0.485 111 T N -1.394 113.193 114.554 0.056 0.000 2.949 111 T HA 0.794 5.175 4.350 0.052 0.000 0.287 111 T C -0.529 174.258 174.700 0.145 0.000 1.034 111 T CA -0.732 61.370 62.100 0.002 0.000 1.018 111 T CB 0.816 69.626 68.868 -0.097 0.000 1.135 111 T HN 0.540 nan 8.240 nan 0.000 0.532 112 F N -2.209 117.664 119.950 -0.129 0.000 2.773 112 F HA 0.767 5.328 4.527 0.056 0.000 0.314 112 F C -1.050 174.597 175.800 -0.256 0.000 1.160 112 F CA -1.274 56.626 58.000 -0.166 0.000 0.920 112 F CB 1.046 39.945 39.000 -0.168 0.000 1.323 112 F HN 0.582 nan 8.300 nan 0.000 0.457 113 S N 0.832 116.325 115.700 -0.346 0.000 2.509 113 S HA 0.766 5.268 4.470 0.052 0.000 0.297 113 S C -1.030 173.254 174.600 -0.526 0.000 1.118 113 S CA -0.718 57.135 58.200 -0.579 0.000 1.074 113 S CB 1.866 64.606 63.200 -0.766 0.000 1.038 113 S HN 0.545 nan 8.310 nan 0.000 0.498 114 V N 3.610 123.238 119.914 -0.476 0.000 2.409 114 V HA 0.400 4.551 4.120 0.052 0.000 0.291 114 V C -0.781 175.178 176.094 -0.226 0.000 1.020 114 V CA -0.676 61.440 62.300 -0.307 0.000 0.848 114 V CB 1.399 32.773 31.823 -0.749 0.000 0.990 114 V HN 0.694 nan 8.190 nan 0.000 0.430 115 L N 5.686 127.022 121.223 0.189 0.000 2.287 115 L HA 0.723 5.095 4.340 0.052 0.000 0.280 115 L C 0.688 177.645 176.870 0.145 0.000 1.055 115 L CA -0.146 54.807 54.840 0.189 0.000 0.863 115 L CB 0.614 42.850 42.059 0.295 0.000 1.245 115 L HN 0.739 nan 8.230 nan 0.000 0.432 116 A N 4.648 127.526 122.820 0.097 0.000 2.491 116 A HA 0.471 4.823 4.320 0.052 0.000 0.261 116 A C -0.062 177.583 177.584 0.102 0.000 1.101 116 A CA -0.152 51.991 52.037 0.177 0.000 0.772 116 A CB -0.487 18.652 19.000 0.231 0.000 1.043 116 A HN 0.805 nan 8.150 nan 0.000 0.501 117 C N 1.168 120.421 119.300 -0.078 0.000 2.848 117 C HA 0.839 5.331 4.460 0.052 0.000 0.317 117 C C -0.892 173.781 174.990 -0.529 0.000 1.260 117 C CA -0.786 58.168 59.018 -0.107 0.000 1.656 117 C CB 0.852 28.578 27.740 -0.024 0.000 2.174 117 C HN 0.788 nan 8.230 nan 0.000 0.479 118 Y N 0.536 120.894 120.300 0.096 0.000 2.470 118 Y HA 0.374 4.956 4.550 0.054 0.000 0.341 118 Y C 0.511 176.447 175.900 0.060 0.000 1.021 118 Y CA -0.619 57.529 58.100 0.081 0.000 1.025 118 Y CB 0.975 39.485 38.460 0.083 0.000 1.266 118 Y HN 0.806 nan 8.280 nan 0.000 0.448 119 N N 1.773 120.559 118.700 0.143 0.000 2.727 119 N HA -0.220 4.551 4.740 0.052 0.000 0.249 119 N C 1.104 176.651 175.510 0.062 0.000 1.048 119 N CA 1.342 54.447 53.050 0.091 0.000 0.714 119 N CB -1.023 37.526 38.487 0.102 0.000 0.959 119 N HN 1.272 nan 8.380 nan 0.000 0.544 120 G N -0.767 108.056 108.800 0.038 0.000 2.200 120 G HA2 -0.368 3.623 3.960 0.052 0.000 0.268 120 G HA3 -0.368 3.623 3.960 0.052 0.000 0.268 120 G C 0.158 175.092 174.900 0.057 0.000 0.986 120 G CA 1.107 46.228 45.100 0.034 0.000 0.677 120 G HN 1.339 nan 8.290 nan 0.000 0.532 121 S N 0.150 115.898 115.700 0.079 0.000 2.433 121 S HA 0.707 5.208 4.470 0.052 0.000 0.310 121 S C -2.398 172.269 174.600 0.112 0.000 1.097 121 S CA -1.699 56.555 58.200 0.090 0.000 1.103 121 S CB 2.973 66.228 63.200 0.091 0.000 0.992 121 S HN 0.066 nan 8.310 nan 0.000 0.469 122 P HA 0.176 nan 4.420 nan 0.000 0.268 122 P C 0.502 177.885 177.300 0.139 0.000 1.204 122 P CA -0.261 62.905 63.100 0.110 0.000 0.768 122 P CB 1.012 32.764 31.700 0.088 0.000 0.842 123 S N 1.693 117.502 115.700 0.182 0.000 2.549 123 S HA 0.494 4.995 4.470 0.052 0.000 0.225 123 S C 0.633 175.326 174.600 0.155 0.000 1.039 123 S CA 0.266 58.577 58.200 0.185 0.000 0.942 123 S CB 0.013 63.374 63.200 0.268 0.000 0.881 123 S HN 0.617 nan 8.310 nan 0.000 0.503 124 G N 0.196 109.089 108.800 0.155 0.000 2.519 124 G HA2 0.486 4.477 3.960 0.052 0.000 0.292 124 G HA3 0.486 4.477 3.960 0.052 0.000 0.292 124 G C -2.201 172.766 174.900 0.112 0.000 1.507 124 G CA -0.195 44.987 45.100 0.136 0.000 0.806 124 G HN 0.654 nan 8.290 nan 0.000 0.523 125 V N 1.629 121.598 119.914 0.092 0.000 2.656 125 V HA 0.929 5.080 4.120 0.052 0.000 0.307 125 V C -1.138 174.968 176.094 0.020 0.000 1.051 125 V CA -0.749 61.558 62.300 0.012 0.000 0.893 125 V CB 1.308 33.183 31.823 0.087 0.000 0.999 125 V HN 1.350 nan 8.190 nan 0.000 0.426 126 Y N 3.020 123.267 120.300 -0.088 0.000 2.655 126 Y HA 0.830 5.411 4.550 0.052 0.000 0.336 126 Y C -0.895 174.861 175.900 -0.240 0.000 1.154 126 Y CA -1.377 56.625 58.100 -0.162 0.000 1.055 126 Y CB 1.437 39.780 38.460 -0.195 0.000 1.295 126 Y HN 0.519 nan 8.280 nan 0.000 0.465 127 Q N 0.751 120.493 119.800 -0.096 0.000 2.245 127 Q HA 0.715 5.087 4.340 0.052 0.000 0.256 127 Q C -1.590 174.240 176.000 -0.283 0.000 0.942 127 Q CA -0.260 55.383 55.803 -0.267 0.000 0.896 127 Q CB 1.668 30.251 28.738 -0.258 0.000 1.272 127 Q HN 0.903 nan 8.270 nan 0.000 0.442 128 C N 1.758 120.737 119.300 -0.534 0.000 3.090 128 C HA 0.971 5.462 4.460 0.052 0.000 0.305 128 C C -0.823 173.798 174.990 -0.616 0.000 1.292 128 C CA -0.705 57.961 59.018 -0.587 0.000 1.482 128 C CB 1.783 29.030 27.740 -0.822 0.000 1.897 128 C HN 0.910 nan 8.230 nan 0.000 0.469 129 A N 2.023 124.610 122.820 -0.387 0.000 2.330 129 A HA 0.743 5.094 4.320 0.052 0.000 0.327 129 A C -0.388 177.136 177.584 -0.099 0.000 1.155 129 A CA -0.443 51.462 52.037 -0.220 0.000 0.803 129 A CB 0.685 19.582 19.000 -0.171 0.000 1.208 129 A HN 0.909 nan 8.150 nan 0.000 0.477 130 M N 3.359 123.000 119.600 0.068 0.000 2.513 130 M HA 0.118 4.629 4.480 0.052 0.000 0.341 130 M C 0.465 176.768 176.300 0.006 0.000 1.689 130 M CA -0.029 55.315 55.300 0.073 0.000 1.202 130 M CB -0.456 32.163 32.600 0.033 0.000 1.996 130 M HN 0.610 nan 8.290 nan 0.000 0.458 131 R N 5.898 126.398 120.500 -0.001 0.000 2.784 131 R HA 0.104 4.475 4.340 0.052 0.000 0.266 131 R C -1.612 174.641 176.300 -0.078 0.000 1.044 131 R CA -1.807 54.272 56.100 -0.036 0.000 1.151 131 R CB -0.900 29.393 30.300 -0.012 0.000 1.037 131 R HN 0.442 nan 8.270 nan 0.000 0.478 132 P HA -0.145 nan 4.420 nan 0.000 0.217 132 P C 0.476 177.562 177.300 -0.356 0.000 1.148 132 P CA 1.418 64.416 63.100 -0.170 0.000 0.828 132 P CB 0.116 31.760 31.700 -0.093 0.000 0.783 133 N N -1.910 116.668 118.700 -0.202 0.000 2.313 133 N HA -0.095 4.677 4.740 0.052 0.000 0.207 133 N C 0.041 175.574 175.510 0.038 0.000 1.141 133 N CA -0.132 52.837 53.050 -0.135 0.000 0.830 133 N CB -1.223 37.289 38.487 0.041 0.000 1.008 133 N HN 0.222 nan 8.380 nan 0.000 0.481 134 H N -2.190 117.012 119.070 0.220 0.000 3.257 134 H HA -0.150 4.432 4.556 0.043 0.000 0.222 134 H C -0.220 175.352 175.328 0.408 0.000 1.143 134 H CA 1.210 57.444 56.048 0.308 0.000 1.152 134 H CB -2.586 27.384 29.762 0.346 0.000 1.188 134 H HN 0.640 nan 8.280 nan 0.000 0.315 135 T N -0.690 114.080 114.554 0.360 0.000 2.912 135 T HA 0.687 5.069 4.350 0.052 0.000 0.280 135 T C 0.921 175.732 174.700 0.185 0.000 0.989 135 T CA -0.512 61.751 62.100 0.271 0.000 0.995 135 T CB 2.497 71.461 68.868 0.160 0.000 1.077 135 T HN 0.385 nan 8.240 nan 0.000 0.531 136 I N -2.031 118.655 120.570 0.193 0.000 2.740 136 I HA 0.599 4.801 4.170 0.052 0.000 0.303 136 I C -0.527 175.679 176.117 0.147 0.000 1.044 136 I CA -1.438 59.930 61.300 0.112 0.000 1.064 136 I CB 2.065 40.094 38.000 0.049 0.000 1.249 136 I HN 0.490 nan 8.210 nan 0.000 0.433 137 K N 4.190 124.618 120.400 0.046 0.000 2.180 137 K HA 0.419 4.770 4.320 0.052 0.000 0.250 137 K C 0.223 176.827 176.600 0.006 0.000 1.135 137 K CA -0.260 56.052 56.287 0.042 0.000 1.037 137 K CB 0.844 33.311 32.500 -0.055 0.000 1.624 137 K HN 0.897 nan 8.250 nan 0.000 0.382 138 G N 0.086 109.009 108.800 0.206 0.000 2.671 138 G HA2 0.274 4.265 3.960 0.052 0.000 0.275 138 G HA3 0.274 4.265 3.960 0.052 0.000 0.275 138 G C -0.937 173.676 174.900 -0.479 0.000 1.368 138 G CA -0.468 44.473 45.100 -0.265 0.000 1.044 138 G HN 0.301 nan 8.290 nan 0.000 0.543 139 S N -0.799 114.329 115.700 -0.953 0.000 2.789 139 S HA 0.685 5.186 4.470 0.052 0.000 0.286 139 S C -1.626 172.603 174.600 -0.618 0.000 1.153 139 S CA -0.701 57.153 58.200 -0.576 0.000 1.084 139 S CB -0.058 62.788 63.200 -0.590 0.000 1.036 139 S HN 0.346 nan 8.310 nan 0.000 0.484 140 F N 4.312 124.220 119.950 -0.070 0.000 2.573 140 F HA 0.527 5.084 4.527 0.050 0.000 0.316 140 F C -0.063 175.864 175.800 0.211 0.000 1.148 140 F CA -0.875 57.135 58.000 0.018 0.000 0.940 140 F CB 1.620 40.441 39.000 -0.298 0.000 1.214 140 F HN 0.316 nan 8.300 nan 0.000 0.448 141 L N 1.456 123.016 121.223 0.561 0.000 2.578 141 L HA 0.443 4.814 4.340 0.052 0.000 0.259 141 L C 0.152 177.311 176.870 0.482 0.000 1.082 141 L CA -1.103 53.974 54.840 0.395 0.000 0.843 141 L CB 0.928 43.073 42.059 0.143 0.000 1.535 141 L HN 0.582 nan 8.230 nan 0.000 0.510 142 N N -0.201 118.695 118.700 0.326 0.000 2.525 142 N HA 0.103 4.874 4.740 0.052 0.000 0.271 142 N C 0.613 176.343 175.510 0.367 0.000 1.194 142 N CA 0.980 54.199 53.050 0.283 0.000 0.964 142 N CB 1.195 39.786 38.487 0.174 0.000 1.126 142 N HN 0.794 nan 8.380 nan 0.000 0.452 143 G N 0.941 109.899 108.800 0.262 0.000 2.176 143 G HA2 -0.311 3.680 3.960 0.052 0.000 0.253 143 G HA3 -0.311 3.680 3.960 0.052 0.000 0.253 143 G C 0.788 175.714 174.900 0.043 0.000 0.979 143 G CA 0.679 45.910 45.100 0.217 0.000 0.641 143 G HN 0.743 nan 8.290 nan 0.000 0.530 144 S N -0.849 114.838 115.700 -0.021 0.000 2.496 144 S HA 0.195 4.696 4.470 0.052 0.000 0.224 144 S C 1.742 176.246 174.600 -0.161 0.000 0.996 144 S CA 0.894 58.901 58.200 -0.321 0.000 0.927 144 S CB -0.764 62.361 63.200 -0.125 0.000 0.774 144 S HN 1.788 nan 8.310 nan 0.000 0.524 145 C N 1.032 120.301 119.300 -0.050 0.000 2.689 145 C HA 0.768 5.260 4.460 0.052 0.000 0.409 145 C C 2.023 176.886 174.990 -0.211 0.000 1.293 145 C CA -0.022 58.919 59.018 -0.129 0.000 2.136 145 C CB -0.450 27.192 27.740 -0.164 0.000 2.719 145 C HN 1.175 nan 8.230 nan 0.000 0.644 146 G N 2.125 110.743 108.800 -0.303 0.000 2.205 146 G HA2 -0.224 3.767 3.960 0.052 0.000 0.261 146 G HA3 -0.224 3.767 3.960 0.052 0.000 0.261 146 G C 0.295 175.111 174.900 -0.139 0.000 0.980 146 G CA 0.399 45.350 45.100 -0.247 0.000 0.632 146 G HN 1.167 nan 8.290 nan 0.000 0.533 147 S N -0.062 115.581 115.700 -0.094 0.000 2.560 147 S HA 0.472 4.973 4.470 0.052 0.000 0.284 147 S C 0.596 175.270 174.600 0.123 0.000 1.327 147 S CA 0.275 58.490 58.200 0.026 0.000 1.055 147 S CB 1.675 64.924 63.200 0.083 0.000 0.868 147 S HN 1.616 nan 8.310 nan 0.000 0.506 148 V N 0.756 120.805 119.914 0.225 0.000 2.715 148 V HA 0.990 5.141 4.120 0.052 0.000 0.310 148 V C 0.339 176.770 176.094 0.562 0.000 1.054 148 V CA -0.766 61.738 62.300 0.339 0.000 0.928 148 V CB 1.402 33.374 31.823 0.247 0.000 1.007 148 V HN 0.816 nan 8.190 nan 0.000 0.437 149 G N 2.989 112.171 108.800 0.636 0.000 2.434 149 G HA2 0.839 4.831 3.960 0.052 0.000 0.330 149 G HA3 0.839 4.831 3.960 0.052 0.000 0.330 149 G C -1.128 174.094 174.900 0.535 0.000 1.155 149 G CA -0.557 44.923 45.100 0.633 0.000 0.917 149 G HN 1.666 nan 8.290 nan 0.000 0.493 150 F N -1.117 118.989 119.950 0.259 0.000 2.744 150 F HA 0.589 5.146 4.527 0.051 0.000 0.311 150 F C -1.151 174.622 175.800 -0.045 0.000 1.144 150 F CA -1.535 56.469 58.000 0.006 0.000 0.938 150 F CB 1.175 40.067 39.000 -0.180 0.000 1.292 150 F HN 0.366 nan 8.300 nan 0.000 0.444 151 N N 1.022 119.609 118.700 -0.188 0.000 2.380 151 N HA 0.743 5.514 4.740 0.052 0.000 0.290 151 N C -1.691 173.420 175.510 -0.665 0.000 1.236 151 N CA -0.621 52.081 53.050 -0.581 0.000 0.780 151 N CB 2.882 41.154 38.487 -0.357 0.000 1.438 151 N HN 0.696 nan 8.380 nan 0.000 0.491 152 I N 0.563 120.415 120.570 -1.196 0.000 2.500 152 I HA 0.145 4.346 4.170 0.052 0.000 0.286 152 I C -1.076 174.782 176.117 -0.432 0.000 1.063 152 I CA -0.600 60.324 61.300 -0.627 0.000 1.062 152 I CB 2.074 39.823 38.000 -0.418 0.000 1.223 152 I HN 0.459 nan 8.210 nan 0.000 0.435 153 D N 6.464 126.703 120.400 -0.269 0.000 2.441 153 D HA 0.511 5.182 4.640 0.052 0.000 0.231 153 D C -0.180 175.983 176.300 -0.228 0.000 1.073 153 D CA 0.132 53.957 54.000 -0.290 0.000 0.850 153 D CB 0.634 41.308 40.800 -0.210 0.000 1.062 153 D HN 0.408 nan 8.370 nan 0.000 0.524 154 Y N 1.845 122.183 120.300 0.063 0.000 2.887 154 Y HA -0.344 4.238 4.550 0.053 0.000 0.467 154 Y C 0.840 176.755 175.900 0.025 0.000 1.192 154 Y CA 0.926 59.052 58.100 0.042 0.000 2.535 154 Y CB -1.202 37.277 38.460 0.032 0.000 1.225 154 Y HN 0.506 nan 8.280 nan 0.000 0.630 155 D N -0.202 120.305 120.400 0.178 0.000 2.462 155 D HA 0.243 4.914 4.640 0.052 0.000 0.221 155 D C -0.504 175.813 176.300 0.028 0.000 1.173 155 D CA 0.526 54.574 54.000 0.079 0.000 0.831 155 D CB 0.329 41.170 40.800 0.069 0.000 1.001 155 D HN 0.329 nan 8.370 nan 0.000 0.499 156 C N 1.539 120.847 119.300 0.013 0.000 2.298 156 C HA 0.452 4.943 4.460 0.052 0.000 0.323 156 C C 0.088 175.019 174.990 -0.098 0.000 1.284 156 C CA -0.369 58.634 59.018 -0.025 0.000 1.577 156 C CB 0.073 27.808 27.740 -0.007 0.000 2.249 156 C HN -0.060 nan 8.230 nan 0.000 0.497 157 V N 7.213 127.053 119.914 -0.125 0.000 2.368 157 V HA 0.275 4.427 4.120 0.052 0.000 0.266 157 V C 0.482 176.411 176.094 -0.275 0.000 1.045 157 V CA 0.269 62.398 62.300 -0.285 0.000 0.899 157 V CB 1.274 32.811 31.823 -0.476 0.000 1.006 157 V HN 0.982 nan 8.190 nan 0.000 0.470 158 S N 6.292 121.859 115.700 -0.222 0.000 2.399 158 S HA 0.512 5.013 4.470 0.052 0.000 0.301 158 S C -0.368 174.189 174.600 -0.072 0.000 1.093 158 S CA -0.324 57.822 58.200 -0.089 0.000 1.077 158 S CB -0.076 63.080 63.200 -0.072 0.000 0.980 158 S HN 0.437 nan 8.310 nan 0.000 0.494 159 F N 1.935 122.014 119.950 0.216 0.000 2.427 159 F HA 0.223 4.778 4.527 0.048 0.000 0.352 159 F C 1.543 177.384 175.800 0.069 0.000 1.100 159 F CA -1.012 57.091 58.000 0.172 0.000 1.191 159 F CB 0.502 39.608 39.000 0.176 0.000 1.128 159 F HN 0.738 nan 8.300 nan 0.000 0.533 160 C N 1.679 121.082 119.300 0.171 0.000 3.580 160 C HA 0.428 4.919 4.460 0.052 0.000 0.337 160 C C -0.410 174.612 174.990 0.054 0.000 1.412 160 C CA -0.713 58.326 59.018 0.035 0.000 1.797 160 C CB -1.132 26.542 27.740 -0.110 0.000 2.470 160 C HN 0.704 nan 8.230 nan 0.000 0.691 161 Y N 1.334 121.567 120.300 -0.111 0.000 2.442 161 Y HA 0.651 5.228 4.550 0.046 0.000 0.330 161 Y C -1.084 174.815 175.900 -0.001 0.000 1.100 161 Y CA -0.997 57.050 58.100 -0.088 0.000 1.034 161 Y CB 1.511 39.754 38.460 -0.363 0.000 1.285 161 Y HN 0.328 nan 8.280 nan 0.000 0.440 162 M N 6.046 125.286 119.600 -0.600 0.000 2.326 162 M HA 0.405 4.916 4.480 0.052 0.000 0.292 162 M C -2.130 173.751 176.300 -0.698 0.000 1.081 162 M CA -0.712 54.306 55.300 -0.469 0.000 0.919 162 M CB 1.381 33.776 32.600 -0.342 0.000 1.634 162 M HN 0.916 nan 8.290 nan 0.000 0.451 163 H N 3.037 121.779 119.070 -0.546 0.000 2.580 163 H HA 0.380 4.967 4.556 0.051 0.000 0.322 163 H C -0.327 174.810 175.328 -0.319 0.000 1.082 163 H CA 0.646 56.438 56.048 -0.427 0.000 1.383 163 H CB 0.679 30.156 29.762 -0.475 0.000 1.450 163 H HN 0.765 nan 8.280 nan 0.000 0.505 164 H N 4.140 122.757 119.070 -0.755 0.000 2.426 164 H HA 0.151 4.739 4.556 0.054 0.000 0.286 164 H C 0.423 175.565 175.328 -0.310 0.000 0.990 164 H CA 0.606 56.447 56.048 -0.345 0.000 1.237 164 H CB 0.769 30.463 29.762 -0.114 0.000 1.466 164 H HN 0.595 nan 8.280 nan 0.000 0.525 165 M N -0.069 119.380 119.600 -0.251 0.000 2.721 165 M HA 0.433 4.945 4.480 0.052 0.000 0.271 165 M C -1.806 174.602 176.300 0.180 0.000 1.259 165 M CA -0.752 54.533 55.300 -0.025 0.000 0.835 165 M CB 3.619 36.267 32.600 0.079 0.000 1.689 165 M HN -0.114 nan 8.290 nan 0.000 0.470 166 E N 1.209 121.529 120.200 0.200 0.000 2.179 166 E HA 0.695 5.076 4.350 0.052 0.000 0.275 166 E C -1.686 174.917 176.600 0.006 0.000 0.945 166 E CA -0.726 55.767 56.400 0.156 0.000 0.792 166 E CB 1.976 31.800 29.700 0.206 0.000 1.125 166 E HN 0.674 nan 8.360 nan 0.000 0.397 167 L N 4.817 125.991 121.223 -0.082 0.000 2.387 167 L HA 0.353 4.724 4.340 0.052 0.000 0.266 167 L C -1.610 175.224 176.870 -0.059 0.000 1.059 167 L CA -2.040 52.743 54.840 -0.095 0.000 0.801 167 L CB 0.796 42.759 42.059 -0.160 0.000 1.223 167 L HN 0.545 nan 8.230 nan 0.000 0.456 168 P HA -0.149 nan 4.420 nan 0.000 0.217 168 P C 1.175 178.462 177.300 -0.022 0.000 1.148 168 P CA 1.245 64.336 63.100 -0.016 0.000 0.828 168 P CB -0.058 31.641 31.700 -0.002 0.000 0.783 169 T N -5.429 109.105 114.554 -0.033 0.000 3.113 169 T HA 0.278 4.660 4.350 0.052 0.000 0.256 169 T C 1.520 176.184 174.700 -0.060 0.000 1.131 169 T CA 0.516 62.595 62.100 -0.035 0.000 1.074 169 T CB -0.806 68.046 68.868 -0.026 0.000 0.944 169 T HN 0.252 nan 8.240 nan 0.000 0.516 170 G N 0.980 109.725 108.800 -0.092 0.000 2.141 170 G HA2 -0.201 3.790 3.960 0.052 0.000 0.242 170 G HA3 -0.201 3.790 3.960 0.052 0.000 0.242 170 G C 0.133 174.856 174.900 -0.294 0.000 0.982 170 G CA 0.078 45.097 45.100 -0.135 0.000 0.662 170 G HN 1.305 nan 8.290 nan 0.000 0.527 171 V N -2.884 116.858 119.914 -0.288 0.000 3.234 171 V HA 0.945 5.096 4.120 0.052 0.000 0.317 171 V C 0.225 176.065 176.094 -0.423 0.000 1.081 171 V CA -1.266 60.842 62.300 -0.320 0.000 1.037 171 V CB 1.406 33.174 31.823 -0.093 0.000 1.148 171 V HN 0.335 nan 8.190 nan 0.000 0.453 172 H N 0.256 119.435 119.070 0.182 0.000 2.622 172 H HA 0.901 5.487 4.556 0.051 0.000 0.363 172 H C -0.112 175.407 175.328 0.320 0.000 1.151 172 H CA 0.192 56.444 56.048 0.340 0.000 1.184 172 H CB 1.917 32.010 29.762 0.551 0.000 1.643 172 H HN 1.183 nan 8.280 nan 0.000 0.531 173 A N 1.433 124.533 122.820 0.466 0.000 2.475 173 A HA 0.836 5.188 4.320 0.052 0.000 0.301 173 A C -0.327 177.509 177.584 0.419 0.000 1.059 173 A CA 0.021 52.316 52.037 0.430 0.000 0.710 173 A CB 1.647 20.698 19.000 0.084 0.000 1.288 173 A HN 0.887 nan 8.150 nan 0.000 0.408 174 G N -0.580 108.420 108.800 0.332 0.000 2.664 174 G HA2 0.750 4.741 3.960 0.052 0.000 0.303 174 G HA3 0.750 4.741 3.960 0.052 0.000 0.303 174 G C -0.452 174.056 174.900 -0.654 0.000 1.243 174 G CA 0.385 45.259 45.100 -0.378 0.000 0.826 174 G HN 1.606 nan 8.290 nan 0.000 0.498 175 T N -1.363 112.684 114.554 -0.845 0.000 2.942 175 T HA 0.606 4.987 4.350 0.052 0.000 0.289 175 T C 0.031 174.452 174.700 -0.465 0.000 1.044 175 T CA 0.130 61.766 62.100 -0.773 0.000 1.023 175 T CB 1.769 70.084 68.868 -0.922 0.000 1.123 175 T HN 0.807 nan 8.240 nan 0.000 0.512 176 D N 0.856 120.911 120.400 -0.574 0.000 2.232 176 D HA -0.008 4.664 4.640 0.052 0.000 0.242 176 D C 0.834 176.896 176.300 -0.397 0.000 1.330 176 D CA -0.645 53.138 54.000 -0.362 0.000 0.954 176 D CB 0.140 40.724 40.800 -0.360 0.000 1.202 176 D HN 0.314 nan 8.370 nan 0.000 0.530 177 L N -0.367 120.564 121.223 -0.486 0.000 2.685 177 L HA 0.140 4.511 4.340 0.052 0.000 0.233 177 L C 0.836 177.267 176.870 -0.732 0.000 1.173 177 L CA 0.659 54.985 54.840 -0.856 0.000 0.961 177 L CB -1.025 40.048 42.059 -1.644 0.000 1.217 177 L HN 0.500 nan 8.230 nan 0.000 0.478 178 E N -0.733 119.239 120.200 -0.380 0.000 2.526 178 E HA 0.215 4.597 4.350 0.052 0.000 0.208 178 E C 1.124 177.613 176.600 -0.184 0.000 0.997 178 E CA 0.441 56.724 56.400 -0.194 0.000 0.961 178 E CB 0.875 30.517 29.700 -0.096 0.000 1.030 178 E HN 0.404 nan 8.360 nan 0.000 0.483 179 G N 2.526 111.166 108.800 -0.266 0.000 2.131 179 G HA2 -0.258 3.733 3.960 0.052 0.000 0.223 179 G HA3 -0.258 3.733 3.960 0.052 0.000 0.223 179 G C -0.042 174.684 174.900 -0.291 0.000 0.990 179 G CA -0.242 44.697 45.100 -0.267 0.000 0.671 179 G HN 0.075 nan 8.290 nan 0.000 0.521 180 K N 0.368 120.583 120.400 -0.308 0.000 2.267 180 K HA 0.463 4.814 4.320 0.052 0.000 0.282 180 K C 0.173 176.556 176.600 -0.362 0.000 1.078 180 K CA -0.742 55.389 56.287 -0.260 0.000 0.903 180 K CB 0.789 33.154 32.500 -0.225 0.000 1.111 180 K HN 0.105 nan 8.250 nan 0.000 0.475 181 F N 1.949 121.718 119.950 -0.303 0.000 2.646 181 F HA -0.124 4.433 4.527 0.049 0.000 0.363 181 F C 0.595 176.244 175.800 -0.251 0.000 1.143 181 F CA 0.622 58.482 58.000 -0.233 0.000 1.356 181 F CB 0.197 39.139 39.000 -0.098 0.000 1.055 181 F HN 0.382 nan 8.300 nan 0.000 0.606 182 Y N 1.748 122.162 120.300 0.190 0.000 2.316 182 Y HA 0.476 5.045 4.550 0.031 0.000 0.331 182 Y C 0.786 176.863 175.900 0.295 0.000 1.083 182 Y CA 0.046 58.261 58.100 0.192 0.000 1.206 182 Y CB 0.741 39.372 38.460 0.285 0.000 1.195 182 Y HN 0.858 nan 8.280 nan 0.000 0.497 183 G N 3.941 112.750 108.800 0.015 0.000 2.796 183 G HA2 -0.178 3.813 3.960 0.052 0.000 0.571 183 G HA3 -0.178 3.813 3.960 0.052 0.000 0.571 183 G C -2.239 172.412 174.900 -0.415 0.000 1.370 183 G CA -0.779 44.190 45.100 -0.219 0.000 0.856 183 G HN 0.529 nan 8.290 nan 0.000 0.538 184 P HA 0.221 nan 4.420 nan 0.000 0.258 184 P C 0.024 176.988 177.300 -0.559 0.000 1.319 184 P CA 0.240 63.020 63.100 -0.535 0.000 0.785 184 P CB -0.333 31.104 31.700 -0.437 0.000 1.252 185 F N 0.927 120.785 119.950 -0.154 0.000 2.371 185 F HA 0.313 4.871 4.527 0.051 0.000 0.329 185 F C 1.196 176.452 175.800 -0.907 0.000 1.107 185 F CA -1.191 56.577 58.000 -0.387 0.000 1.137 185 F CB 0.543 39.381 39.000 -0.269 0.000 1.214 185 F HN -0.245 nan 8.300 nan 0.000 0.536 186 V N -1.431 118.148 119.914 -0.558 0.000 2.960 186 V HA 0.543 4.695 4.120 0.052 0.000 0.315 186 V C -0.729 175.097 176.094 -0.446 0.000 1.087 186 V CA -1.089 60.864 62.300 -0.578 0.000 0.982 186 V CB 1.963 33.663 31.823 -0.205 0.000 1.039 186 V HN 0.721 nan 8.190 nan 0.000 0.437 187 D N 1.720 122.031 120.400 -0.149 0.000 3.110 187 D HA 0.234 4.905 4.640 0.052 0.000 0.254 187 D C 0.253 176.677 176.300 0.207 0.000 1.283 187 D CA -0.351 53.762 54.000 0.189 0.000 0.944 187 D CB -0.219 40.864 40.800 0.471 0.000 1.066 187 D HN 0.798 nan 8.370 nan 0.000 0.496 188 R N -0.761 119.786 120.500 0.078 0.000 2.795 188 R HA 0.461 4.832 4.340 0.052 0.000 0.275 188 R C -0.491 175.815 176.300 0.010 0.000 0.981 188 R CA -1.077 55.057 56.100 0.057 0.000 0.917 188 R CB 0.823 31.150 30.300 0.046 0.000 1.202 188 R HN -0.133 nan 8.270 nan 0.000 0.469 189 Q N 2.062 121.859 119.800 -0.004 0.000 2.489 189 Q HA 0.150 4.521 4.340 0.052 0.000 0.231 189 Q C -1.118 174.878 176.000 -0.006 0.000 1.273 189 Q CA 0.618 56.414 55.803 -0.013 0.000 0.898 189 Q CB -0.020 28.706 28.738 -0.021 0.000 1.545 189 Q HN 0.737 nan 8.270 nan 0.000 0.538 190 T N 0.958 115.511 114.554 -0.001 0.000 2.812 190 T HA 0.784 5.166 4.350 0.052 0.000 0.294 190 T C -1.421 173.285 174.700 0.010 0.000 1.159 190 T CA -0.218 61.883 62.100 0.003 0.000 1.008 190 T CB 0.978 69.847 68.868 0.002 0.000 1.289 190 T HN 0.482 nan 8.240 nan 0.000 0.514 191 A N 2.451 125.279 122.820 0.013 0.000 2.410 191 A HA 0.592 4.943 4.320 0.052 0.000 0.292 191 A C -0.150 177.457 177.584 0.039 0.000 1.232 191 A CA -0.015 52.035 52.037 0.022 0.000 0.893 191 A CB -0.461 18.550 19.000 0.018 0.000 1.131 191 A HN 0.689 nan 8.150 nan 0.000 0.530 192 Q N 0.740 120.575 119.800 0.058 0.000 2.421 192 Q HA 0.760 5.131 4.340 0.052 0.000 0.280 192 Q C -0.915 175.159 176.000 0.123 0.000 1.085 192 Q CA -0.823 55.051 55.803 0.118 0.000 0.807 192 Q CB 2.533 31.377 28.738 0.177 0.000 1.405 192 Q HN 0.931 nan 8.270 nan 0.000 0.419 193 A N 0.717 123.657 122.820 0.200 0.000 2.520 193 A HA 0.806 5.157 4.320 0.052 0.000 0.298 193 A C -1.120 176.635 177.584 0.284 0.000 1.051 193 A CA -0.547 51.586 52.037 0.159 0.000 0.690 193 A CB 1.477 20.536 19.000 0.099 0.000 1.281 193 A HN 0.789 nan 8.150 nan 0.000 0.402 194 A N 1.132 124.074 122.820 0.203 0.000 2.546 194 A HA 0.501 4.853 4.320 0.052 0.000 0.243 194 A C 1.028 178.735 177.584 0.204 0.000 1.063 194 A CA 0.630 52.830 52.037 0.273 0.000 0.757 194 A CB -0.397 18.686 19.000 0.138 0.000 0.991 194 A HN 2.098 nan 8.150 nan 0.000 0.503 195 G N 1.776 110.705 108.800 0.215 0.000 2.699 195 G HA2 0.397 4.388 3.960 0.052 0.000 0.246 195 G HA3 0.397 4.388 3.960 0.052 0.000 0.246 195 G C 0.344 175.292 174.900 0.080 0.000 1.219 195 G CA 0.102 45.270 45.100 0.114 0.000 0.866 195 G HN 0.873 nan 8.290 nan 0.000 0.572 196 T N 0.856 115.440 114.554 0.050 0.000 2.934 196 T HA 0.135 4.517 4.350 0.052 0.000 0.306 196 T C 0.089 174.803 174.700 0.023 0.000 1.042 196 T CA 0.374 62.494 62.100 0.032 0.000 1.145 196 T CB 0.861 69.743 68.868 0.023 0.000 0.982 196 T HN 0.511 nan 8.240 nan 0.000 0.544 197 D N 1.185 121.592 120.400 0.013 0.000 2.268 197 D HA 0.529 5.201 4.640 0.052 0.000 0.249 197 D C -0.009 176.284 176.300 -0.013 0.000 1.008 197 D CA -0.332 53.664 54.000 -0.007 0.000 0.939 197 D CB 1.151 41.944 40.800 -0.013 0.000 1.170 197 D HN 0.594 nan 8.370 nan 0.000 0.468 198 T N -1.121 113.414 114.554 -0.031 0.000 2.924 198 T HA 0.536 4.917 4.350 0.052 0.000 0.291 198 T C -0.052 174.585 174.700 -0.105 0.000 1.045 198 T CA -0.895 61.184 62.100 -0.036 0.000 1.015 198 T CB 1.254 70.118 68.868 -0.007 0.000 1.103 198 T HN 0.183 nan 8.240 nan 0.000 0.496 199 T N 1.802 116.237 114.554 -0.198 0.000 2.907 199 T HA 0.355 4.737 4.350 0.052 0.000 0.298 199 T C 0.378 174.867 174.700 -0.353 0.000 1.017 199 T CA -0.293 61.569 62.100 -0.397 0.000 1.118 199 T CB -0.096 68.260 68.868 -0.854 0.000 0.948 199 T HN 0.451 nan 8.240 nan 0.000 0.531 200 I N 3.567 123.972 120.570 -0.274 0.000 2.294 200 I HA 0.102 4.303 4.170 0.052 0.000 0.295 200 I C 1.636 177.662 176.117 -0.153 0.000 1.098 200 I CA -0.211 60.990 61.300 -0.165 0.000 1.277 200 I CB 0.580 38.508 38.000 -0.119 0.000 1.434 200 I HN 0.726 nan 8.210 nan 0.000 0.498 201 T N 4.786 119.303 114.554 -0.061 0.000 2.777 201 T HA -0.144 4.237 4.350 0.052 0.000 0.266 201 T C 1.815 176.556 174.700 0.069 0.000 1.040 201 T CA 0.768 62.935 62.100 0.112 0.000 1.141 201 T CB -0.083 68.970 68.868 0.307 0.000 0.868 201 T HN 0.466 nan 8.240 nan 0.000 0.444 202 L N 2.467 123.660 121.223 -0.051 0.000 1.990 202 L HA -0.160 4.212 4.340 0.052 0.000 0.213 202 L C 1.864 178.752 176.870 0.030 0.000 1.072 202 L CA 1.854 56.646 54.840 -0.080 0.000 0.755 202 L CB -1.042 40.842 42.059 -0.291 0.000 0.889 202 L HN 0.123 nan 8.230 nan 0.000 0.432 203 N N -0.858 117.852 118.700 0.018 0.000 2.166 203 N HA -0.138 4.633 4.740 0.052 0.000 0.186 203 N C 1.863 177.463 175.510 0.149 0.000 1.019 203 N CA 1.574 54.677 53.050 0.088 0.000 0.856 203 N CB -0.618 37.893 38.487 0.039 0.000 0.993 203 N HN 0.295 nan 8.380 nan 0.000 0.426 204 V N 1.378 121.351 119.914 0.098 0.000 2.261 204 V HA -0.181 3.970 4.120 0.052 0.000 0.246 204 V C 2.357 178.594 176.094 0.238 0.000 1.047 204 V CA 1.262 63.661 62.300 0.166 0.000 1.015 204 V CB -0.671 31.254 31.823 0.170 0.000 0.642 204 V HN 0.205 nan 8.190 nan 0.000 0.446 205 L N 0.207 121.525 121.223 0.158 0.000 1.970 205 L HA -0.217 4.154 4.340 0.052 0.000 0.212 205 L C 2.816 179.788 176.870 0.169 0.000 1.071 205 L CA 1.862 56.759 54.840 0.095 0.000 0.751 205 L CB -0.959 41.148 42.059 0.079 0.000 0.889 205 L HN 0.358 nan 8.230 nan 0.000 0.432 206 A N -0.537 122.433 122.820 0.249 0.000 1.903 206 A HA -0.323 4.028 4.320 0.052 0.000 0.219 206 A C 2.034 179.753 177.584 0.225 0.000 1.191 206 A CA 2.297 54.506 52.037 0.285 0.000 0.638 206 A CB -1.385 17.762 19.000 0.245 0.000 0.823 206 A HN 0.713 nan 8.150 nan 0.000 0.451 207 W N 0.324 121.615 121.300 -0.014 0.000 2.425 207 W HA -0.025 4.666 4.660 0.051 0.000 0.277 207 W C 1.596 177.950 176.519 -0.275 0.000 1.231 207 W CA 1.391 58.633 57.345 -0.173 0.000 1.248 207 W CB -0.147 29.276 29.460 -0.062 0.000 1.117 207 W HN 0.252 nan 8.180 nan 0.000 0.568 208 L N -0.370 120.733 121.223 -0.200 0.000 2.141 208 L HA -0.233 4.138 4.340 0.052 0.000 0.209 208 L C 2.123 178.770 176.870 -0.372 0.000 1.094 208 L CA 1.112 55.647 54.840 -0.508 0.000 0.763 208 L CB -0.945 40.862 42.059 -0.421 0.000 0.908 208 L HN 0.006 nan 8.230 nan 0.000 0.437 209 Y N -0.182 120.031 120.300 -0.146 0.000 2.242 209 Y HA -0.165 4.415 4.550 0.051 0.000 0.291 209 Y C 2.616 178.389 175.900 -0.213 0.000 1.137 209 Y CA 0.974 59.001 58.100 -0.122 0.000 1.181 209 Y CB -0.626 37.794 38.460 -0.067 0.000 0.989 209 Y HN 0.114 nan 8.280 nan 0.000 0.527 210 A N 0.088 122.768 122.820 -0.233 0.000 1.902 210 A HA -0.152 4.199 4.320 0.052 0.000 0.217 210 A C 2.480 179.769 177.584 -0.491 0.000 1.181 210 A CA 1.826 53.575 52.037 -0.480 0.000 0.623 210 A CB -1.259 17.129 19.000 -1.020 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 A N -0.426 122.048 122.820 -0.577 0.000 1.883 211 A HA -0.084 4.268 4.320 0.052 0.000 0.217 211 A C 2.230 179.725 177.584 -0.148 0.000 1.186 211 A CA 2.078 53.868 52.037 -0.412 0.000 0.624 211 A CB -1.097 17.588 19.000 -0.526 0.000 0.822 211 A HN 0.490 nan 8.150 nan 0.000 0.444 212 V N 0.047 119.915 119.914 -0.076 0.000 2.407 212 V HA -0.253 3.898 4.120 0.052 0.000 0.248 212 V C 2.389 178.459 176.094 -0.039 0.000 1.055 212 V CA 1.919 64.180 62.300 -0.065 0.000 1.049 212 V CB -0.717 31.074 31.823 -0.054 0.000 0.662 212 V HN 0.560 nan 8.190 nan 0.000 0.455 213 I N 0.504 121.055 120.570 -0.032 0.000 2.315 213 I HA -0.230 3.972 4.170 0.052 0.000 0.248 213 I C 2.101 178.240 176.117 0.035 0.000 1.117 213 I CA 1.793 63.094 61.300 0.001 0.000 1.404 213 I CB -0.450 37.541 38.000 -0.015 0.000 1.071 213 I HN 0.410 nan 8.210 nan 0.000 0.419 214 N N -0.016 118.680 118.700 -0.006 0.000 2.457 214 N HA -0.010 4.761 4.740 0.052 0.000 0.180 214 N C 1.149 176.763 175.510 0.174 0.000 1.050 214 N CA 0.741 53.829 53.050 0.063 0.000 0.906 214 N CB 0.383 38.863 38.487 -0.012 0.000 0.968 214 N HN 0.483 nan 8.380 nan 0.000 0.445 215 G N 0.350 109.191 108.800 0.067 0.000 2.273 215 G HA2 -0.170 3.821 3.960 0.052 0.000 0.162 215 G HA3 -0.170 3.821 3.960 0.052 0.000 0.162 215 G C -0.800 174.032 174.900 -0.112 0.000 1.006 215 G CA -0.595 44.483 45.100 -0.036 0.000 0.704 215 G HN 0.193 nan 8.290 nan 0.000 0.487 216 D N 0.149 120.514 120.400 -0.059 0.000 2.232 216 D HA 0.646 5.317 4.640 0.052 0.000 0.242 216 D C 1.260 177.410 176.300 -0.250 0.000 1.093 216 D CA -0.431 53.542 54.000 -0.045 0.000 0.845 216 D CB 0.774 41.641 40.800 0.112 0.000 1.124 216 D HN 0.256 nan 8.370 nan 0.000 0.467 217 R N 2.900 123.180 120.500 -0.366 0.000 2.509 217 R HA 0.102 4.473 4.340 0.052 0.000 0.297 217 R C 1.657 177.505 176.300 -0.753 0.000 0.951 217 R CA -0.354 55.348 56.100 -0.663 0.000 1.103 217 R CB 0.384 30.454 30.300 -0.383 0.000 1.283 217 R HN 0.632 nan 8.270 nan 0.000 0.534 218 W N 1.521 122.532 121.300 -0.482 0.000 2.341 218 W HA -0.231 4.462 4.660 0.054 0.000 0.283 218 W C 0.524 176.917 176.519 -0.209 0.000 1.215 218 W CA 0.914 58.113 57.345 -0.243 0.000 1.211 218 W CB -0.600 28.828 29.460 -0.053 0.000 1.131 218 W HN 0.040 nan 8.180 nan 0.000 0.552 219 F N 0.268 119.769 119.950 -0.749 0.000 2.776 219 F HA 0.396 4.955 4.527 0.053 0.000 0.300 219 F C 1.165 176.750 175.800 -0.357 0.000 1.116 219 F CA -0.816 56.692 58.000 -0.820 0.000 1.375 219 F CB -1.363 36.863 39.000 -1.289 0.000 1.109 219 F HN -0.346 nan 8.300 nan 0.000 0.585 220 L N 2.315 123.178 121.223 -0.600 0.000 2.476 220 L HA 0.146 4.517 4.340 0.052 0.000 0.264 220 L C -0.254 176.527 176.870 -0.147 0.000 1.224 220 L CA -0.220 54.422 54.840 -0.328 0.000 0.821 220 L CB 0.270 42.097 42.059 -0.387 0.000 1.101 220 L HN 0.403 nan 8.230 nan 0.000 0.488 221 N N -0.973 117.673 118.700 -0.091 0.000 2.732 221 N HA 0.267 5.038 4.740 0.052 0.000 0.259 221 N C -0.517 174.896 175.510 -0.162 0.000 1.402 221 N CA -1.221 51.788 53.050 -0.067 0.000 0.829 221 N CB 0.820 39.368 38.487 0.103 0.000 1.495 221 N HN 0.460 nan 8.380 nan 0.000 0.511 222 R N -0.469 119.803 120.500 -0.380 0.000 2.391 222 R HA 0.334 4.705 4.340 0.052 0.000 0.225 222 R C -0.912 175.073 176.300 -0.525 0.000 1.079 222 R CA -0.002 55.816 56.100 -0.470 0.000 1.147 222 R CB -0.836 29.132 30.300 -0.553 0.000 1.103 222 R HN 0.363 nan 8.270 nan 0.000 0.499 223 F N -0.927 119.014 119.950 -0.016 0.000 2.579 223 F HA 0.489 5.047 4.527 0.052 0.000 0.324 223 F C 0.511 176.309 175.800 -0.004 0.000 1.058 223 F CA -1.171 56.826 58.000 -0.005 0.000 0.944 223 F CB 2.453 41.454 39.000 0.002 0.000 1.245 223 F HN -0.160 nan 8.300 nan 0.000 0.477 224 T N -0.073 114.621 114.554 0.234 0.000 2.907 224 T HA 0.608 4.990 4.350 0.052 0.000 0.290 224 T C -1.208 173.562 174.700 0.116 0.000 1.066 224 T CA -0.342 61.835 62.100 0.129 0.000 1.012 224 T CB 1.943 70.862 68.868 0.085 0.000 1.184 224 T HN 0.698 nan 8.240 nan 0.000 0.522 225 T N 0.889 115.496 114.554 0.088 0.000 2.900 225 T HA 0.618 4.999 4.350 0.052 0.000 0.303 225 T C -0.296 174.453 174.700 0.081 0.000 1.142 225 T CA -0.433 61.719 62.100 0.088 0.000 1.007 225 T CB 1.208 70.149 68.868 0.121 0.000 1.156 225 T HN 0.936 nan 8.240 nan 0.000 0.490 226 T N 2.563 117.165 114.554 0.080 0.000 2.856 226 T HA 0.276 4.657 4.350 0.052 0.000 0.306 226 T C 1.758 176.523 174.700 0.110 0.000 1.062 226 T CA -0.801 61.346 62.100 0.078 0.000 1.083 226 T CB 0.417 69.323 68.868 0.065 0.000 0.984 226 T HN 0.559 nan 8.240 nan 0.000 0.542 227 L N 1.094 122.376 121.223 0.097 0.000 1.990 227 L HA -0.197 4.174 4.340 0.052 0.000 0.213 227 L C 2.757 179.731 176.870 0.173 0.000 1.072 227 L CA 2.115 57.033 54.840 0.131 0.000 0.755 227 L CB -0.690 41.424 42.059 0.092 0.000 0.889 227 L HN 0.893 nan 8.230 nan 0.000 0.432 228 N N -0.351 118.418 118.700 0.114 0.000 2.084 228 N HA -0.209 4.562 4.740 0.052 0.000 0.190 228 N C 1.281 176.842 175.510 0.085 0.000 1.030 228 N CA 1.676 54.782 53.050 0.092 0.000 0.849 228 N CB 0.032 38.554 38.487 0.059 0.000 1.012 228 N HN 0.364 nan 8.380 nan 0.000 0.423 229 D N 0.229 120.679 120.400 0.083 0.000 2.218 229 D HA -0.137 4.534 4.640 0.052 0.000 0.204 229 D C 1.562 177.906 176.300 0.073 0.000 0.976 229 D CA 0.400 54.436 54.000 0.060 0.000 0.853 229 D CB -0.530 40.298 40.800 0.048 0.000 0.939 229 D HN 0.329 nan 8.370 nan 0.000 0.481 230 F N 2.147 122.110 119.950 0.021 0.000 2.126 230 F HA -0.209 4.348 4.527 0.050 0.000 0.299 230 F C 1.769 177.591 175.800 0.036 0.000 1.096 230 F CA 1.282 59.295 58.000 0.022 0.000 1.255 230 F CB -0.195 38.827 39.000 0.036 0.000 0.997 230 F HN -0.145 nan 8.300 nan 0.000 0.479 231 N N 0.791 119.458 118.700 -0.054 0.000 2.244 231 N HA -0.118 4.654 4.740 0.052 0.000 0.183 231 N C 2.032 177.466 175.510 -0.126 0.000 1.016 231 N CA 1.346 54.331 53.050 -0.109 0.000 0.866 231 N CB -0.558 37.971 38.487 0.071 0.000 0.980 231 N HN 0.369 nan 8.380 nan 0.000 0.430 232 L N 0.338 121.513 121.223 -0.080 0.000 2.042 232 L HA -0.149 4.223 4.340 0.052 0.000 0.210 232 L C 2.145 178.960 176.870 -0.090 0.000 1.076 232 L CA 0.834 55.636 54.840 -0.064 0.000 0.749 232 L CB -0.375 41.663 42.059 -0.035 0.000 0.893 232 L HN -0.021 nan 8.230 nan 0.000 0.432 233 V N -0.366 119.458 119.914 -0.151 0.000 2.358 233 V HA -0.243 3.909 4.120 0.052 0.000 0.246 233 V C 2.705 178.696 176.094 -0.173 0.000 1.047 233 V CA 1.631 63.854 62.300 -0.129 0.000 1.035 233 V CB -0.880 30.834 31.823 -0.181 0.000 0.658 233 V HN 0.473 nan 8.190 nan 0.000 0.452 234 A N -0.422 122.135 122.820 -0.438 0.000 1.883 234 A HA -0.297 4.055 4.320 0.052 0.000 0.217 234 A C 2.279 179.850 177.584 -0.021 0.000 1.186 234 A CA 2.472 54.318 52.037 -0.318 0.000 0.624 234 A CB -0.557 18.233 19.000 -0.351 0.000 0.822 234 A HN 0.493 nan 8.150 nan 0.000 0.444 235 M N -0.740 118.838 119.600 -0.037 0.000 2.149 235 M HA -0.195 4.316 4.480 0.052 0.000 0.261 235 M C 2.069 178.361 176.300 -0.013 0.000 1.064 235 M CA 2.341 57.642 55.300 0.001 0.000 1.102 235 M CB -0.057 32.534 32.600 -0.015 0.000 1.369 235 M HN 0.365 nan 8.290 nan 0.000 0.408 236 K N -0.513 119.857 120.400 -0.050 0.000 2.288 236 K HA -0.125 4.226 4.320 0.052 0.000 0.201 236 K C 0.529 176.940 176.600 -0.315 0.000 1.048 236 K CA 1.579 57.766 56.287 -0.167 0.000 0.956 236 K CB -0.287 32.098 32.500 -0.192 0.000 0.746 236 K HN 0.481 nan 8.250 nan 0.000 0.461 237 Y N 0.430 120.697 120.300 -0.055 0.000 2.555 237 Y HA 0.250 4.830 4.550 0.051 0.000 0.259 237 Y C 0.034 176.015 175.900 0.134 0.000 1.179 237 Y CA -0.308 57.783 58.100 -0.015 0.000 1.230 237 Y CB 0.067 38.425 38.460 -0.170 0.000 1.146 237 Y HN 0.132 nan 8.280 nan 0.000 0.526 238 N N 0.338 119.149 118.700 0.186 0.000 2.727 238 N HA -0.280 4.491 4.740 0.052 0.000 0.249 238 N C -1.397 174.292 175.510 0.298 0.000 1.048 238 N CA 0.466 53.627 53.050 0.185 0.000 0.714 238 N CB -1.552 37.000 38.487 0.109 0.000 0.959 238 N HN 0.243 nan 8.380 nan 0.000 0.544 239 Y N 0.680 121.016 120.300 0.061 0.000 2.310 239 Y HA 0.325 4.907 4.550 0.054 0.000 0.326 239 Y C 1.200 177.139 175.900 0.067 0.000 1.151 239 Y CA -0.951 57.189 58.100 0.066 0.000 1.195 239 Y CB 0.732 39.237 38.460 0.076 0.000 1.210 239 Y HN 0.093 nan 8.280 nan 0.000 0.483 240 E N 5.136 125.427 120.200 0.153 0.000 2.502 240 E HA -0.010 4.372 4.350 0.052 0.000 0.261 240 E C -2.204 174.543 176.600 0.244 0.000 0.974 240 E CA -1.419 55.076 56.400 0.159 0.000 0.936 240 E CB 0.122 29.897 29.700 0.125 0.000 0.926 240 E HN 0.270 nan 8.360 nan 0.000 0.459 241 P HA -0.090 nan 4.420 nan 0.000 0.264 241 P C -0.568 176.932 177.300 0.333 0.000 1.183 241 P CA 0.036 63.273 63.100 0.229 0.000 0.763 241 P CB 0.413 32.200 31.700 0.145 0.000 0.807 242 L N 3.957 125.431 121.223 0.419 0.000 2.349 242 L HA 0.345 4.716 4.340 0.052 0.000 0.275 242 L C 0.749 177.726 176.870 0.178 0.000 1.115 242 L CA 0.589 55.667 54.840 0.396 0.000 0.820 242 L CB 0.565 42.822 42.059 0.330 0.000 1.135 242 L HN 0.509 nan 8.230 nan 0.000 0.445 243 T N 0.479 115.025 114.554 -0.014 0.000 2.949 243 T HA 0.307 4.688 4.350 0.052 0.000 0.287 243 T C 0.534 175.192 174.700 -0.071 0.000 1.034 243 T CA -0.523 61.481 62.100 -0.161 0.000 1.018 243 T CB 1.358 69.963 68.868 -0.439 0.000 1.135 243 T HN 0.508 nan 8.240 nan 0.000 0.532 244 Q N 0.441 120.213 119.800 -0.047 0.000 2.084 244 Q HA -0.113 4.259 4.340 0.052 0.000 0.202 244 Q C 1.518 177.517 176.000 -0.001 0.000 0.978 244 Q CA 2.090 57.889 55.803 -0.006 0.000 0.844 244 Q CB -0.854 27.884 28.738 0.000 0.000 0.898 244 Q HN 0.767 nan 8.270 nan 0.000 0.426 245 D N -0.669 119.706 120.400 -0.042 0.000 2.123 245 D HA -0.188 4.483 4.640 0.052 0.000 0.196 245 D C 1.766 178.129 176.300 0.104 0.000 0.992 245 D CA 1.648 55.649 54.000 0.003 0.000 0.833 245 D CB -0.485 40.300 40.800 -0.025 0.000 0.954 245 D HN 0.609 nan 8.370 nan 0.000 0.455 246 H N -0.044 119.059 119.070 0.055 0.000 2.352 246 H HA -0.077 4.504 4.556 0.042 0.000 0.299 246 H C 2.297 177.654 175.328 0.048 0.000 1.097 246 H CA 0.813 56.897 56.048 0.060 0.000 1.311 246 H CB 0.033 29.837 29.762 0.070 0.000 1.377 246 H HN -0.040 nan 8.280 nan 0.000 0.504 247 V N 1.504 121.510 119.914 0.154 0.000 2.231 247 V HA -0.307 3.844 4.120 0.052 0.000 0.248 247 V C 1.869 178.004 176.094 0.067 0.000 1.054 247 V CA 2.172 64.524 62.300 0.087 0.000 1.015 247 V CB -0.487 31.368 31.823 0.054 0.000 0.638 247 V HN 0.456 nan 8.190 nan 0.000 0.444 248 D N -0.058 120.377 120.400 0.059 0.000 2.170 248 D HA -0.221 4.450 4.640 0.052 0.000 0.193 248 D C 1.918 178.248 176.300 0.049 0.000 1.004 248 D CA 1.741 55.769 54.000 0.046 0.000 0.860 248 D CB -0.388 40.440 40.800 0.046 0.000 0.931 248 D HN 0.464 nan 8.370 nan 0.000 0.448 249 I N -0.036 120.581 120.570 0.079 0.000 2.394 249 I HA -0.178 4.023 4.170 0.052 0.000 0.251 249 I C 1.967 178.109 176.117 0.042 0.000 1.136 249 I CA 0.561 61.908 61.300 0.078 0.000 1.425 249 I CB 0.034 38.104 38.000 0.116 0.000 1.079 249 I HN -0.026 nan 8.210 nan 0.000 0.425 250 L N 0.157 121.398 121.223 0.029 0.000 2.599 250 L HA 0.082 4.454 4.340 0.052 0.000 0.230 250 L C 2.410 179.197 176.870 -0.139 0.000 1.141 250 L CA 0.237 55.051 54.840 -0.043 0.000 0.877 250 L CB -0.813 41.267 42.059 0.036 0.000 1.009 250 L HN 0.262 nan 8.230 nan 0.000 0.447 251 G N 2.057 110.817 108.800 -0.066 0.000 2.766 251 G HA2 -0.288 3.704 3.960 0.052 0.000 0.222 251 G HA3 -0.288 3.704 3.960 0.052 0.000 0.222 251 G C -0.626 174.207 174.900 -0.113 0.000 1.225 251 G CA 1.131 46.189 45.100 -0.071 0.000 0.784 251 G HN 0.314 nan 8.290 nan 0.000 0.631 252 P HA 0.009 nan 4.420 nan 0.000 0.218 252 P C 2.056 179.255 177.300 -0.169 0.000 1.149 252 P CA 0.713 63.754 63.100 -0.099 0.000 0.817 252 P CB -0.104 31.563 31.700 -0.055 0.000 0.785 253 L N -0.837 120.214 121.223 -0.286 0.000 2.095 253 L HA -0.090 4.281 4.340 0.052 0.000 0.204 253 L C 2.640 179.135 176.870 -0.625 0.000 1.080 253 L CA 1.758 56.341 54.840 -0.430 0.000 0.759 253 L CB -1.034 40.689 42.059 -0.560 0.000 0.914 253 L HN 0.072 nan 8.230 nan 0.000 0.439 254 S N 0.195 115.426 115.700 -0.781 0.000 2.382 254 S HA -0.168 4.334 4.470 0.052 0.000 0.228 254 S C 2.115 176.616 174.600 -0.165 0.000 1.027 254 S CA 1.125 59.048 58.200 -0.462 0.000 0.991 254 S CB -0.078 62.944 63.200 -0.297 0.000 0.823 254 S HN 0.369 nan 8.310 nan 0.000 0.469 255 A N 1.085 123.818 122.820 -0.144 0.000 1.873 255 A HA -0.107 4.245 4.320 0.052 0.000 0.215 255 A C 2.283 179.830 177.584 -0.062 0.000 1.186 255 A CA 1.658 53.649 52.037 -0.076 0.000 0.616 255 A CB -1.143 17.820 19.000 -0.062 0.000 0.823 255 A HN 0.717 nan 8.150 nan 0.000 0.442 256 Q N -0.490 119.262 119.800 -0.080 0.000 2.181 256 Q HA -0.181 4.191 4.340 0.052 0.000 0.205 256 Q C 1.942 177.927 176.000 -0.025 0.000 0.980 256 Q CA 2.210 57.983 55.803 -0.050 0.000 0.862 256 Q CB -0.158 28.546 28.738 -0.056 0.000 0.905 256 Q HN 0.812 nan 8.270 nan 0.000 0.429 257 T N -5.327 109.217 114.554 -0.016 0.000 3.037 257 T HA 0.277 4.658 4.350 0.052 0.000 0.252 257 T C 1.316 176.030 174.700 0.024 0.000 1.073 257 T CA 0.579 62.699 62.100 0.033 0.000 1.091 257 T CB 0.568 69.521 68.868 0.141 0.000 0.935 257 T HN 0.443 nan 8.240 nan 0.000 0.488 258 G N 1.631 110.440 108.800 0.014 0.000 2.162 258 G HA2 -0.212 3.780 3.960 0.052 0.000 0.260 258 G HA3 -0.212 3.780 3.960 0.052 0.000 0.260 258 G C -0.046 174.874 174.900 0.035 0.000 0.976 258 G CA 0.153 45.259 45.100 0.010 0.000 0.655 258 G HN 0.662 nan 8.290 nan 0.000 0.533 259 I N 1.719 122.351 120.570 0.102 0.000 2.304 259 I HA 0.598 4.799 4.170 0.052 0.000 0.291 259 I C 1.038 177.260 176.117 0.174 0.000 1.018 259 I CA -0.287 61.091 61.300 0.129 0.000 1.260 259 I CB 1.482 39.561 38.000 0.132 0.000 1.390 259 I HN 0.304 nan 8.210 nan 0.000 0.475 260 A N 5.558 128.433 122.820 0.092 0.000 2.520 260 A HA 0.163 4.514 4.320 0.052 0.000 0.235 260 A C 1.362 179.022 177.584 0.126 0.000 1.065 260 A CA -0.273 51.812 52.037 0.080 0.000 0.764 260 A CB 0.342 19.368 19.000 0.043 0.000 1.002 260 A HN 0.662 nan 8.150 nan 0.000 0.502 261 V N 2.591 122.577 119.914 0.120 0.000 2.407 261 V HA -0.234 3.918 4.120 0.052 0.000 0.248 261 V C 2.250 178.371 176.094 0.044 0.000 1.055 261 V CA 2.134 64.520 62.300 0.144 0.000 1.049 261 V CB -0.892 30.990 31.823 0.098 0.000 0.662 261 V HN 0.795 nan 8.190 nan 0.000 0.455 262 L N -0.517 120.721 121.223 0.025 0.000 2.240 262 L HA -0.075 4.297 4.340 0.052 0.000 0.211 262 L C 2.280 179.155 176.870 0.008 0.000 1.106 262 L CA 0.903 55.742 54.840 -0.002 0.000 0.793 262 L CB -0.566 41.506 42.059 0.021 0.000 0.927 262 L HN 0.308 nan 8.230 nan 0.000 0.446 263 D N -0.053 120.360 120.400 0.023 0.000 2.092 263 D HA -0.249 4.422 4.640 0.052 0.000 0.193 263 D C 2.045 178.334 176.300 -0.017 0.000 0.994 263 D CA 1.381 55.391 54.000 0.016 0.000 0.828 263 D CB -0.077 40.730 40.800 0.012 0.000 0.963 263 D HN 0.100 nan 8.370 nan 0.000 0.450 264 M N 0.243 119.815 119.600 -0.047 0.000 2.108 264 M HA -0.137 4.375 4.480 0.052 0.000 0.261 264 M C 2.112 178.337 176.300 -0.126 0.000 1.066 264 M CA 1.218 56.436 55.300 -0.138 0.000 1.107 264 M CB -0.502 31.923 32.600 -0.291 0.000 1.356 264 M HN 0.074 nan 8.290 nan 0.000 0.406 265 C N -0.425 118.783 119.300 -0.154 0.000 2.425 265 C HA -0.096 4.395 4.460 0.052 0.000 0.277 265 C C 2.853 177.826 174.990 -0.029 0.000 1.280 265 C CA 0.891 59.744 59.018 -0.275 0.000 1.744 265 C CB -1.803 25.663 27.740 -0.458 0.000 1.989 265 C HN 0.705 nan 8.230 nan 0.000 0.491 266 A N 0.383 123.216 122.820 0.023 0.000 1.933 266 A HA 0.033 4.385 4.320 0.052 0.000 0.218 266 A C 2.337 179.967 177.584 0.077 0.000 1.175 266 A CA 2.130 54.219 52.037 0.086 0.000 0.628 266 A CB -0.762 18.306 19.000 0.113 0.000 0.814 266 A HN 0.584 nan 8.150 nan 0.000 0.444 267 A N -0.587 122.256 122.820 0.039 0.000 1.897 267 A HA 0.078 4.429 4.320 0.052 0.000 0.215 267 A C 2.159 179.753 177.584 0.017 0.000 1.181 267 A CA 1.171 53.230 52.037 0.036 0.000 0.620 267 A CB -0.551 18.462 19.000 0.021 0.000 0.821 267 A HN 0.482 nan 8.150 nan 0.000 0.443 268 L N -0.383 120.843 121.223 0.003 0.000 1.971 268 L HA -0.268 4.103 4.340 0.052 0.000 0.215 268 L C 2.634 179.506 176.870 0.003 0.000 1.072 268 L CA 2.251 57.102 54.840 0.018 0.000 0.758 268 L CB -0.403 41.708 42.059 0.087 0.000 0.889 268 L HN 0.431 nan 8.230 nan 0.000 0.433 269 K N -0.287 120.167 120.400 0.090 0.000 2.059 269 K HA -0.319 4.032 4.320 0.052 0.000 0.212 269 K C 1.978 178.521 176.600 -0.096 0.000 1.050 269 K CA 2.361 58.646 56.287 -0.003 0.000 0.927 269 K CB -0.171 32.387 32.500 0.096 0.000 0.714 269 K HN 0.413 nan 8.250 nan 0.000 0.447 270 E N 0.500 120.680 120.200 -0.032 0.000 2.072 270 E HA -0.160 4.221 4.350 0.052 0.000 0.191 270 E C 2.182 178.763 176.600 -0.031 0.000 0.985 270 E CA 0.686 57.074 56.400 -0.020 0.000 0.801 270 E CB 0.004 29.732 29.700 0.048 0.000 0.750 270 E HN 0.258 nan 8.360 nan 0.000 0.452 271 L N 0.544 121.744 121.223 -0.039 0.000 2.043 271 L HA -0.240 4.131 4.340 0.052 0.000 0.212 271 L C 2.474 179.273 176.870 -0.118 0.000 1.075 271 L CA 1.046 55.863 54.840 -0.037 0.000 0.752 271 L CB -0.344 41.683 42.059 -0.054 0.000 0.891 271 L HN 0.278 nan 8.230 nan 0.000 0.432 272 L N -1.270 119.780 121.223 -0.289 0.000 2.217 272 L HA -0.159 4.212 4.340 0.052 0.000 0.211 272 L C 2.490 179.019 176.870 -0.568 0.000 1.107 272 L CA 0.918 55.394 54.840 -0.605 0.000 0.783 272 L CB -0.369 41.023 42.059 -1.112 0.000 0.919 272 L HN 0.325 nan 8.230 nan 0.000 0.442 273 Q N -0.305 119.313 119.800 -0.303 0.000 2.250 273 Q HA -0.015 4.356 4.340 0.052 0.000 0.200 273 Q C 1.106 177.107 176.000 0.003 0.000 0.941 273 Q CA 0.834 56.590 55.803 -0.079 0.000 0.872 273 Q CB 0.167 28.879 28.738 -0.044 0.000 0.965 273 Q HN 0.444 nan 8.270 nan 0.000 0.480 274 N N -0.474 118.228 118.700 0.002 0.000 2.205 274 N HA 0.158 4.929 4.740 0.052 0.000 0.201 274 N C 0.279 175.828 175.510 0.066 0.000 1.128 274 N CA 0.767 53.846 53.050 0.047 0.000 0.867 274 N CB 1.178 39.707 38.487 0.070 0.000 0.996 274 N HN 0.250 nan 8.380 nan 0.000 0.503 275 G N 1.166 109.998 108.800 0.052 0.000 2.641 275 G HA2 -0.313 3.678 3.960 0.052 0.000 0.254 275 G HA3 -0.313 3.678 3.960 0.052 0.000 0.254 275 G C 0.513 175.500 174.900 0.146 0.000 1.315 275 G CA 0.387 45.535 45.100 0.080 0.000 0.907 275 G HN 0.182 nan 8.290 nan 0.000 0.572 276 M N 0.519 120.222 119.600 0.171 0.000 2.393 276 M HA 0.132 4.643 4.480 0.052 0.000 0.270 276 M C 0.923 177.299 176.300 0.128 0.000 1.127 276 M CA 0.541 56.009 55.300 0.280 0.000 1.104 276 M CB 0.006 32.791 32.600 0.309 0.000 1.523 276 M HN 0.755 nan 8.290 nan 0.000 0.546 277 N N 2.074 120.821 118.700 0.079 0.000 1.433 277 N HA -0.111 4.661 4.740 0.052 0.000 0.382 277 N C 0.923 176.417 175.510 -0.026 0.000 1.205 277 N CA 0.600 53.667 53.050 0.029 0.000 0.766 277 N CB -0.351 38.151 38.487 0.026 0.000 0.975 277 N HN 0.504 nan 8.380 nan 0.000 0.541 278 G N 1.541 110.327 108.800 -0.023 0.000 2.317 278 G HA2 -0.322 3.669 3.960 0.052 0.000 0.227 278 G HA3 -0.322 3.669 3.960 0.052 0.000 0.227 278 G C 0.099 174.946 174.900 -0.088 0.000 1.042 278 G CA 0.115 45.182 45.100 -0.055 0.000 0.623 278 G HN 0.718 nan 8.290 nan 0.000 0.509 279 R N 1.282 121.696 120.500 -0.144 0.000 2.500 279 R HA 0.608 4.980 4.340 0.052 0.000 0.277 279 R C 0.300 176.617 176.300 0.030 0.000 1.026 279 R CA 0.350 56.311 56.100 -0.231 0.000 1.058 279 R CB 1.143 30.971 30.300 -0.787 0.000 1.078 279 R HN 0.469 nan 8.270 nan 0.000 0.509 280 T N -1.699 112.915 114.554 0.099 0.000 2.930 280 T HA 0.669 5.051 4.350 0.052 0.000 0.290 280 T C 0.006 174.937 174.700 0.384 0.000 1.052 280 T CA -0.858 61.379 62.100 0.229 0.000 1.017 280 T CB 1.243 70.201 68.868 0.149 0.000 1.137 280 T HN 0.422 nan 8.240 nan 0.000 0.511 281 I N 2.273 123.018 120.570 0.291 0.000 2.468 281 I HA 0.316 4.517 4.170 0.052 0.000 0.284 281 I C -0.037 176.062 176.117 -0.030 0.000 1.038 281 I CA -1.018 60.318 61.300 0.061 0.000 1.083 281 I CB 1.459 39.255 38.000 -0.339 0.000 1.223 281 I HN 0.759 nan 8.210 nan 0.000 0.443 282 L N 6.612 127.788 121.223 -0.078 0.000 3.737 282 L HA -0.333 4.038 4.340 0.052 0.000 0.418 282 L C 1.211 178.171 176.870 0.150 0.000 1.216 282 L CA 0.825 55.654 54.840 -0.019 0.000 0.915 282 L CB -1.692 40.249 42.059 -0.198 0.000 1.834 282 L HN 1.138 nan 8.230 nan 0.000 0.943 283 G N -2.107 106.783 108.800 0.149 0.000 2.358 283 G HA2 -0.313 3.679 3.960 0.052 0.000 0.224 283 G HA3 -0.313 3.679 3.960 0.052 0.000 0.224 283 G C 0.296 175.304 174.900 0.179 0.000 1.073 283 G CA 0.176 45.368 45.100 0.153 0.000 0.635 283 G HN 0.442 nan 8.290 nan 0.000 0.509 284 S N 1.466 117.322 115.700 0.261 0.000 2.443 284 S HA 0.423 4.925 4.470 0.052 0.000 0.284 284 S C 1.730 176.473 174.600 0.239 0.000 1.206 284 S CA 1.184 59.545 58.200 0.269 0.000 1.074 284 S CB 1.000 64.446 63.200 0.409 0.000 0.963 284 S HN 1.029 nan 8.310 nan 0.000 0.501 285 T N 4.493 119.143 114.554 0.159 0.000 2.848 285 T HA -0.162 4.220 4.350 0.052 0.000 0.269 285 T C 0.630 175.413 174.700 0.138 0.000 1.081 285 T CA 1.805 63.983 62.100 0.130 0.000 1.125 285 T CB -0.716 68.201 68.868 0.083 0.000 0.848 285 T HN 0.682 nan 8.240 nan 0.000 0.503 286 I N -2.981 117.667 120.570 0.130 0.000 3.322 286 I HA 0.604 4.806 4.170 0.052 0.000 0.313 286 I C -1.089 175.052 176.117 0.039 0.000 1.129 286 I CA -1.901 59.447 61.300 0.079 0.000 0.963 286 I CB 1.909 39.919 38.000 0.017 0.000 1.273 286 I HN -0.202 nan 8.210 nan 0.000 0.473 287 L N 1.888 123.091 121.223 -0.033 0.000 2.260 287 L HA 0.461 4.832 4.340 0.052 0.000 0.289 287 L C -0.281 176.298 176.870 -0.485 0.000 1.057 287 L CA -0.226 54.509 54.840 -0.176 0.000 0.811 287 L CB 0.886 42.990 42.059 0.076 0.000 1.184 287 L HN 0.589 nan 8.230 nan 0.000 0.429 288 E N 2.616 122.083 120.200 -1.222 0.000 2.229 288 E HA 0.074 4.456 4.350 0.052 0.000 0.283 288 E C -0.086 176.138 176.600 -0.627 0.000 1.030 288 E CA -0.346 55.449 56.400 -1.009 0.000 0.836 288 E CB 0.941 29.737 29.700 -1.507 0.000 1.068 288 E HN 0.560 nan 8.360 nan 0.000 0.401 289 D N 3.165 123.352 120.400 -0.355 0.000 2.479 289 D HA 0.001 4.672 4.640 0.052 0.000 0.218 289 D C -0.113 176.083 176.300 -0.173 0.000 1.177 289 D CA 0.038 53.906 54.000 -0.219 0.000 0.830 289 D CB 0.207 40.864 40.800 -0.238 0.000 1.014 289 D HN 0.529 nan 8.370 nan 0.000 0.503 290 E N -0.014 120.044 120.200 -0.238 0.000 2.499 290 E HA 0.154 4.535 4.350 0.052 0.000 0.199 290 E C -0.652 175.674 176.600 -0.456 0.000 1.016 290 E CA -0.260 55.940 56.400 -0.332 0.000 0.933 290 E CB 0.266 29.725 29.700 -0.402 0.000 1.050 290 E HN 0.226 nan 8.360 nan 0.000 0.462 291 F N 1.457 121.411 119.950 0.006 0.000 2.427 291 F HA 0.138 4.696 4.527 0.052 0.000 0.348 291 F C 1.102 176.981 175.800 0.133 0.000 1.125 291 F CA -1.053 57.022 58.000 0.125 0.000 0.989 291 F CB 1.233 40.426 39.000 0.322 0.000 1.165 291 F HN -0.198 nan 8.300 nan 0.000 0.442 292 T N 0.612 115.330 114.554 0.274 0.000 2.795 292 T HA 0.119 4.500 4.350 0.052 0.000 0.314 292 T C -1.870 173.003 174.700 0.289 0.000 1.069 292 T CA -1.286 60.958 62.100 0.239 0.000 1.071 292 T CB 0.896 69.891 68.868 0.213 0.000 0.988 292 T HN 0.266 nan 8.240 nan 0.000 0.543 293 P HA -0.105 nan 4.420 nan 0.000 0.216 293 P C 1.311 178.746 177.300 0.225 0.000 1.157 293 P CA 1.027 64.245 63.100 0.197 0.000 0.880 293 P CB -0.192 31.598 31.700 0.150 0.000 0.791 294 F N 1.001 121.014 119.950 0.104 0.000 2.091 294 F HA -0.253 4.314 4.527 0.066 0.000 0.299 294 F C 1.602 177.472 175.800 0.116 0.000 1.103 294 F CA 1.776 59.834 58.000 0.097 0.000 1.228 294 F CB -0.631 38.423 39.000 0.089 0.000 0.984 294 F HN -0.146 nan 8.300 nan 0.000 0.477 295 D N 0.273 120.907 120.400 0.391 0.000 2.149 295 D HA -0.171 4.501 4.640 0.052 0.000 0.198 295 D C 2.535 178.957 176.300 0.203 0.000 0.990 295 D CA 1.626 55.789 54.000 0.272 0.000 0.839 295 D CB -0.794 40.241 40.800 0.392 0.000 0.948 295 D HN 0.287 nan 8.370 nan 0.000 0.460 296 V N 0.784 120.867 119.914 0.283 0.000 2.237 296 V HA -0.225 3.926 4.120 0.052 0.000 0.245 296 V C 2.723 178.880 176.094 0.106 0.000 1.046 296 V CA 1.144 63.612 62.300 0.279 0.000 1.007 296 V CB -0.613 31.329 31.823 0.198 0.000 0.638 296 V HN 0.056 nan 8.190 nan 0.000 0.445 297 V N 0.159 120.075 119.914 0.004 0.000 2.278 297 V HA -0.367 3.784 4.120 0.052 0.000 0.251 297 V C 2.589 178.598 176.094 -0.142 0.000 1.062 297 V CA 2.668 64.919 62.300 -0.080 0.000 1.038 297 V CB -0.875 30.879 31.823 -0.116 0.000 0.646 297 V HN 0.526 nan 8.190 nan 0.000 0.447 298 R N -0.574 119.762 120.500 -0.272 0.000 2.117 298 R HA -0.258 4.113 4.340 0.052 0.000 0.243 298 R C 2.357 178.567 176.300 -0.149 0.000 1.143 298 R CA 2.385 58.304 56.100 -0.302 0.000 0.968 298 R CB -0.117 29.945 30.300 -0.396 0.000 0.863 298 R HN 0.686 nan 8.270 nan 0.000 0.444 299 Q N -0.926 118.825 119.800 -0.081 0.000 2.442 299 Q HA 0.076 4.448 4.340 0.052 0.000 0.228 299 Q C -0.061 175.952 176.000 0.022 0.000 0.902 299 Q CA 0.074 55.832 55.803 -0.075 0.000 0.933 299 Q CB 0.596 29.204 28.738 -0.217 0.000 1.071 299 Q HN 0.338 nan 8.270 nan 0.000 0.562 300 C N 1.521 120.890 119.300 0.116 0.000 2.656 300 C HA 0.283 4.775 4.460 0.052 0.000 0.391 300 C C 0.950 175.954 174.990 0.024 0.000 1.300 300 C CA -0.631 58.443 59.018 0.093 0.000 2.302 300 C CB 0.562 28.354 27.740 0.087 0.000 2.655 300 C HN 0.416 nan 8.230 nan 0.000 0.656 301 S N 0.815 116.525 115.700 0.015 0.000 2.558 301 S HA 0.212 4.714 4.470 0.052 0.000 0.291 301 S C 1.302 175.901 174.600 -0.002 0.000 1.306 301 S CA 0.377 58.577 58.200 -0.001 0.000 1.056 301 S CB 0.356 63.552 63.200 -0.006 0.000 0.836 301 S HN 1.008 nan 8.310 nan 0.000 0.504 302 G N 3.055 111.850 108.800 -0.008 0.000 3.026 302 G HA2 0.255 4.247 3.960 0.052 0.000 0.208 302 G HA3 0.255 4.247 3.960 0.052 0.000 0.208 302 G C -0.169 174.728 174.900 -0.005 0.000 1.169 302 G CA -0.012 45.082 45.100 -0.010 0.000 0.788 302 G HN 0.580 nan 8.290 nan 0.000 0.533 303 V N 1.022 120.936 119.914 0.000 0.000 2.444 303 V HA 0.308 4.459 4.120 0.052 0.000 0.294 303 V C 0.089 176.201 176.094 0.029 0.000 1.022 303 V CA -0.727 61.579 62.300 0.010 0.000 0.850 303 V CB 1.592 33.418 31.823 0.005 0.000 0.992 303 V HN 0.070 nan 8.190 nan 0.000 0.426 304 T N 5.485 120.064 114.554 0.041 0.000 2.901 304 T HA 0.229 4.610 4.350 0.052 0.000 0.301 304 T C -0.226 174.565 174.700 0.151 0.000 1.012 304 T CA 0.136 62.278 62.100 0.070 0.000 1.135 304 T CB 0.170 69.060 68.868 0.038 0.000 0.936 304 T HN 0.406 nan 8.240 nan 0.000 0.539 305 F N 4.421 124.353 119.950 -0.029 0.000 2.464 305 F HA 0.268 4.826 4.527 0.052 0.000 0.353 305 F C 0.579 176.359 175.800 -0.033 0.000 1.191 305 F CA -1.146 56.837 58.000 -0.028 0.000 1.147 305 F CB -0.614 38.370 39.000 -0.027 0.000 1.294 305 F HN 0.541 nan 8.300 nan 0.000 0.583 306 Q N 0.000 119.851 119.800 0.084 0.000 2.315 306 Q HA 0.000 4.371 4.340 0.052 0.000 0.214 306 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 306 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481