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 2q6g_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR AVICTAEDML 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 SG 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 0.000 174.624 174.600 0.041 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.227 63.200 0.045 0.000 0.593 2 G N 0.714 109.556 108.800 0.069 0.000 2.237 2 G HA2 -0.027 3.933 3.960 0.000 0.000 0.153 2 G HA3 -0.027 3.933 3.960 0.000 0.000 0.153 2 G C -0.694 174.294 174.900 0.146 0.000 1.039 2 G CA 0.069 45.212 45.100 0.072 0.000 0.719 2 G HN 0.994 nan 8.290 nan 0.000 0.491 3 F N 0.269 120.186 119.950 -0.055 0.000 2.617 3 F HA 0.816 5.343 4.527 0.000 0.000 0.325 3 F C -0.173 175.622 175.800 -0.009 0.000 1.179 3 F CA -1.225 56.725 58.000 -0.085 0.000 0.965 3 F CB 1.777 40.675 39.000 -0.169 0.000 1.232 3 F HN 0.163 nan 8.300 nan 0.000 0.461 4 R N 3.113 123.416 120.500 -0.329 0.000 2.803 4 R HA 0.381 4.721 4.340 0.000 0.000 0.276 4 R C -1.005 175.270 176.300 -0.042 0.000 0.978 4 R CA -1.003 55.031 56.100 -0.110 0.000 0.939 4 R CB 1.561 31.807 30.300 -0.091 0.000 1.179 4 R HN 0.546 nan 8.270 nan 0.000 0.472 5 K N 3.826 124.288 120.400 0.103 0.000 2.110 5 K HA 0.128 4.448 4.320 0.000 0.000 0.260 5 K C -0.490 176.042 176.600 -0.113 0.000 1.126 5 K CA 0.151 56.453 56.287 0.024 0.000 1.005 5 K CB 0.110 32.568 32.500 -0.071 0.000 1.336 5 K HN 0.541 nan 8.250 nan 0.000 0.369 6 M N 3.279 122.786 119.600 -0.156 0.000 2.211 6 M HA 0.254 4.734 4.480 0.000 0.000 0.356 6 M C -0.498 175.619 176.300 -0.305 0.000 1.216 6 M CA -0.135 55.033 55.300 -0.220 0.000 1.134 6 M CB 1.182 33.627 32.600 -0.259 0.000 1.564 6 M HN 0.661 nan 8.290 nan 0.000 0.463 7 A N 3.800 126.466 122.820 -0.257 0.000 2.313 7 A HA 0.774 5.094 4.320 0.000 0.000 0.323 7 A C -1.127 176.294 177.584 -0.272 0.000 1.133 7 A CA -0.672 51.200 52.037 -0.274 0.000 0.847 7 A CB 0.655 19.562 19.000 -0.155 0.000 1.308 7 A HN 0.733 nan 8.150 nan 0.000 0.475 8 F N 0.358 120.233 119.950 -0.124 0.000 2.410 8 F HA 0.403 4.931 4.527 0.000 0.000 0.334 8 F C -1.781 174.083 175.800 0.107 0.000 1.134 8 F CA -1.499 56.498 58.000 -0.006 0.000 1.227 8 F CB 0.330 39.348 39.000 0.030 0.000 1.194 8 F HN 0.259 nan 8.300 nan 0.000 0.571 9 P HA 0.016 nan 4.420 nan 0.000 0.263 9 P C 0.194 177.669 177.300 0.292 0.000 1.195 9 P CA 0.263 63.497 63.100 0.224 0.000 0.762 9 P CB 0.630 32.428 31.700 0.163 0.000 0.799 10 S N 1.706 117.555 115.700 0.248 0.000 2.562 10 S HA -0.006 4.464 4.470 0.000 0.000 0.221 10 S C 2.122 176.745 174.600 0.038 0.000 0.975 10 S CA 0.494 58.821 58.200 0.212 0.000 0.918 10 S CB -0.965 62.368 63.200 0.222 0.000 0.772 10 S HN 0.481 nan 8.310 nan 0.000 0.531 11 G N 2.948 111.778 108.800 0.050 0.000 2.574 11 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 11 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 11 G C 1.461 176.348 174.900 -0.021 0.000 1.173 11 G CA 1.173 46.284 45.100 0.019 0.000 0.772 11 G HN 0.601 nan 8.290 nan 0.000 0.585 12 K N -0.164 120.206 120.400 -0.051 0.000 2.209 12 K HA 0.019 4.339 4.320 0.000 0.000 0.204 12 K C 2.490 179.025 176.600 -0.109 0.000 1.048 12 K CA 0.953 57.195 56.287 -0.076 0.000 0.940 12 K CB -0.081 32.367 32.500 -0.088 0.000 0.729 12 K HN 0.321 nan 8.250 nan 0.000 0.451 13 V N 1.091 120.877 119.914 -0.213 0.000 2.446 13 V HA -0.137 3.983 4.120 0.000 0.000 0.244 13 V C 1.884 177.945 176.094 -0.055 0.000 1.039 13 V CA 1.311 63.497 62.300 -0.189 0.000 1.045 13 V CB -0.306 31.220 31.823 -0.495 0.000 0.681 13 V HN 0.256 nan 8.190 nan 0.000 0.459 14 E N 0.852 121.029 120.200 -0.039 0.000 2.086 14 E HA -0.235 4.115 4.350 0.000 0.000 0.200 14 E C 2.129 178.745 176.600 0.027 0.000 1.012 14 E CA 1.504 57.911 56.400 0.012 0.000 0.812 14 E CB -0.493 29.221 29.700 0.024 0.000 0.743 14 E HN 0.626 nan 8.360 nan 0.000 0.453 15 G N -0.734 108.072 108.800 0.010 0.000 2.708 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.210 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.210 15 G C 0.980 175.887 174.900 0.012 0.000 1.141 15 G CA 0.502 45.609 45.100 0.012 0.000 0.788 15 G HN 0.292 nan 8.290 nan 0.000 0.531 16 C N -0.017 119.303 119.300 0.033 0.000 3.491 16 C HA 0.437 4.897 4.460 0.000 0.000 0.298 16 C C 0.574 175.639 174.990 0.125 0.000 1.424 16 C CA -0.852 58.199 59.018 0.054 0.000 1.772 16 C CB -0.487 27.249 27.740 -0.007 0.000 2.447 16 C HN 0.255 nan 8.230 nan 0.000 0.670 17 M N 2.442 122.100 119.600 0.097 0.000 2.217 17 M HA 0.459 4.939 4.480 0.000 0.000 0.354 17 M C -0.027 176.335 176.300 0.103 0.000 1.225 17 M CA 0.476 55.823 55.300 0.078 0.000 1.137 17 M CB 0.402 33.031 32.600 0.049 0.000 1.576 17 M HN 0.246 nan 8.290 nan 0.000 0.461 18 V N 1.101 121.048 119.914 0.055 0.000 3.202 18 V HA 0.638 4.758 4.120 0.000 0.000 0.306 18 V C -1.143 174.938 176.094 -0.022 0.000 1.283 18 V CA -1.074 61.231 62.300 0.008 0.000 1.065 18 V CB 2.144 33.928 31.823 -0.064 0.000 1.079 18 V HN 0.854 nan 8.190 nan 0.000 0.448 19 Q N 0.590 120.366 119.800 -0.039 0.000 2.293 19 Q HA 0.755 5.095 4.340 0.000 0.000 0.261 19 Q C -1.814 174.160 176.000 -0.043 0.000 0.960 19 Q CA -0.619 55.167 55.803 -0.027 0.000 0.882 19 Q CB 2.106 30.839 28.738 -0.009 0.000 1.275 19 Q HN 0.797 nan 8.270 nan 0.000 0.445 20 V N 3.608 123.504 119.914 -0.029 0.000 2.448 20 V HA 0.497 4.618 4.120 0.000 0.000 0.295 20 V C -0.575 175.531 176.094 0.021 0.000 1.025 20 V CA -0.392 61.901 62.300 -0.013 0.000 0.859 20 V CB 2.051 33.857 31.823 -0.028 0.000 0.988 20 V HN 0.877 nan 8.190 nan 0.000 0.431 21 T N 3.509 118.085 114.554 0.037 0.000 2.876 21 T HA 0.501 4.851 4.350 0.000 0.000 0.289 21 T C -1.067 173.651 174.700 0.031 0.000 1.014 21 T CA -0.402 61.716 62.100 0.029 0.000 0.986 21 T CB 1.558 70.430 68.868 0.005 0.000 1.021 21 T HN 0.757 nan 8.240 nan 0.000 0.458 22 C N 2.939 122.241 119.300 0.004 0.000 2.516 22 C HA 0.754 5.214 4.460 0.000 0.000 0.338 22 C C 1.219 176.167 174.990 -0.070 0.000 1.132 22 C CA 0.945 59.917 59.018 -0.076 0.000 1.310 22 C CB -0.459 27.249 27.740 -0.054 0.000 1.898 22 C HN 1.301 nan 8.230 nan 0.000 0.452 23 G N 4.811 113.553 108.800 -0.097 0.000 2.596 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.304 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.304 23 G C 0.998 175.875 174.900 -0.038 0.000 1.189 23 G CA 1.075 46.135 45.100 -0.068 0.000 0.986 23 G HN 1.434 nan 8.290 nan 0.000 0.548 24 T N 0.649 115.189 114.554 -0.024 0.000 3.023 24 T HA 0.392 4.742 4.350 0.000 0.000 0.253 24 T C 1.026 175.727 174.700 0.001 0.000 1.038 24 T CA 1.585 63.679 62.100 -0.010 0.000 0.962 24 T CB -0.295 68.569 68.868 -0.007 0.000 1.018 24 T HN 0.726 nan 8.240 nan 0.000 0.521 25 T N 2.480 117.036 114.554 0.004 0.000 2.832 25 T HA 0.503 4.854 4.350 0.000 0.000 0.296 25 T C -0.345 174.368 174.700 0.021 0.000 0.968 25 T CA -0.113 61.997 62.100 0.018 0.000 1.107 25 T CB 1.319 70.203 68.868 0.025 0.000 0.916 25 T HN 0.118 nan 8.240 nan 0.000 0.517 26 T N 3.757 118.327 114.554 0.026 0.000 2.906 26 T HA 0.765 5.115 4.350 0.000 0.000 0.295 26 T C -1.007 173.709 174.700 0.026 0.000 1.061 26 T CA -0.766 61.350 62.100 0.026 0.000 1.000 26 T CB 1.309 70.194 68.868 0.028 0.000 1.103 26 T HN 0.568 nan 8.240 nan 0.000 0.486 27 L N -0.504 120.726 121.223 0.011 0.000 3.133 27 L HA 0.636 4.976 4.340 0.000 0.000 0.289 27 L C -1.225 175.627 176.870 -0.029 0.000 1.012 27 L CA -1.195 53.640 54.840 -0.007 0.000 1.001 27 L CB 0.385 42.422 42.059 -0.038 0.000 1.580 27 L HN 0.387 nan 8.230 nan 0.000 0.373 28 N N -0.314 118.351 118.700 -0.058 0.000 2.493 28 N HA 0.724 5.464 4.740 0.000 0.000 0.275 28 N C -0.422 175.041 175.510 -0.078 0.000 1.186 28 N CA 0.254 53.267 53.050 -0.060 0.000 0.978 28 N CB 1.671 40.117 38.487 -0.068 0.000 1.184 28 N HN 1.008 nan 8.380 nan 0.000 0.487 29 G N -0.108 108.657 108.800 -0.060 0.000 2.659 29 G HA2 0.496 4.457 3.960 0.000 0.000 0.296 29 G HA3 0.496 4.457 3.960 0.000 0.000 0.296 29 G C -1.311 173.572 174.900 -0.027 0.000 1.369 29 G CA -0.560 44.504 45.100 -0.061 0.000 0.937 29 G HN 0.368 nan 8.290 nan 0.000 0.485 30 L N 1.279 122.492 121.223 -0.017 0.000 2.272 30 L HA 0.430 4.770 4.340 0.000 0.000 0.289 30 L C -0.995 175.955 176.870 0.133 0.000 1.032 30 L CA -0.921 53.906 54.840 -0.022 0.000 0.810 30 L CB 1.264 43.190 42.059 -0.222 0.000 1.205 30 L HN 0.637 nan 8.230 nan 0.000 0.422 31 W N 7.784 129.032 121.300 -0.087 0.000 2.288 31 W HA 0.480 5.140 4.660 0.000 0.000 0.325 31 W C -1.615 174.866 176.519 -0.064 0.000 1.019 31 W CA -1.055 56.249 57.345 -0.068 0.000 1.403 31 W CB 0.449 29.876 29.460 -0.056 0.000 1.226 31 W HN 0.211 nan 8.180 nan 0.000 0.391 32 L N 7.963 129.211 121.223 0.042 0.000 2.333 32 L HA 0.272 4.612 4.340 0.000 0.000 0.280 32 L C 0.626 177.451 176.870 -0.076 0.000 1.004 32 L CA -0.805 53.951 54.840 -0.139 0.000 0.820 32 L CB 1.637 43.556 42.059 -0.233 0.000 1.247 32 L HN 0.417 nan 8.230 nan 0.000 0.416 33 D N 2.024 122.324 120.400 -0.168 0.000 3.927 33 D HA -0.285 4.355 4.640 0.000 0.000 0.142 33 D C 0.478 176.785 176.300 0.011 0.000 0.830 33 D CA 2.268 56.224 54.000 -0.075 0.000 1.091 33 D CB -0.278 40.548 40.800 0.043 0.000 0.495 33 D HN 0.953 nan 8.370 nan 0.000 0.489 34 D N 0.670 121.129 120.400 0.097 0.000 2.463 34 D HA 0.155 4.795 4.640 0.000 0.000 0.224 34 D C -0.278 176.103 176.300 0.135 0.000 1.174 34 D CA 0.128 54.231 54.000 0.171 0.000 0.829 34 D CB 0.069 40.929 40.800 0.100 0.000 0.993 34 D HN 0.151 nan 8.370 nan 0.000 0.497 35 T N -0.450 114.173 114.554 0.116 0.000 2.893 35 T HA 0.539 4.889 4.350 0.000 0.000 0.291 35 T C -0.570 174.089 174.700 -0.067 0.000 1.028 35 T CA -0.650 61.407 62.100 -0.072 0.000 0.995 35 T CB 2.582 71.298 68.868 -0.253 0.000 1.051 35 T HN -0.146 nan 8.240 nan 0.000 0.470 36 V N 2.780 122.544 119.914 -0.251 0.000 2.540 36 V HA 0.477 4.597 4.120 0.000 0.000 0.302 36 V C -1.390 174.472 176.094 -0.387 0.000 1.035 36 V CA -0.892 61.290 62.300 -0.197 0.000 0.873 36 V CB 1.159 32.866 31.823 -0.194 0.000 0.992 36 V HN 0.818 nan 8.190 nan 0.000 0.428 37 Y N 3.599 123.840 120.300 -0.099 0.000 2.341 37 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 37 Y C 0.384 176.176 175.900 -0.181 0.000 1.014 37 Y CA -0.571 57.441 58.100 -0.147 0.000 1.111 37 Y CB 1.826 40.177 38.460 -0.182 0.000 1.194 37 Y HN 0.878 nan 8.280 nan 0.000 0.462 38 C N 1.664 120.929 119.300 -0.058 0.000 3.285 38 C HA 0.651 5.111 4.460 0.000 0.000 0.325 38 C C -3.128 171.764 174.990 -0.163 0.000 1.304 38 C CA -2.758 56.183 59.018 -0.129 0.000 1.319 38 C CB 1.838 29.503 27.740 -0.125 0.000 1.640 38 C HN 0.514 nan 8.230 nan 0.000 0.477 39 P HA 0.246 nan 4.420 nan 0.000 0.267 39 P C 0.761 177.985 177.300 -0.126 0.000 1.205 39 P CA 0.033 62.957 63.100 -0.293 0.000 0.765 39 P CB 0.473 31.811 31.700 -0.604 0.000 0.828 40 R N 3.241 123.684 120.500 -0.095 0.000 2.341 40 R HA -0.090 4.250 4.340 0.000 0.000 0.213 40 R C 1.400 177.749 176.300 0.082 0.000 1.082 40 R CA 1.324 57.385 56.100 -0.065 0.000 1.017 40 R CB -0.958 29.200 30.300 -0.236 0.000 0.860 40 R HN 0.353 nan 8.270 nan 0.000 0.473 41 A N 1.306 124.174 122.820 0.079 0.000 2.067 41 A HA -0.066 4.255 4.320 0.000 0.000 0.219 41 A C 2.207 179.883 177.584 0.152 0.000 1.158 41 A CA 1.095 53.257 52.037 0.208 0.000 0.661 41 A CB -0.402 18.680 19.000 0.137 0.000 0.801 41 A HN 0.251 nan 8.150 nan 0.000 0.452 42 V N 1.065 121.035 119.914 0.092 0.000 2.546 42 V HA -0.226 3.894 4.120 0.000 0.000 0.254 42 V C 1.970 178.134 176.094 0.116 0.000 1.076 42 V CA 2.162 64.514 62.300 0.087 0.000 1.087 42 V CB -0.510 31.362 31.823 0.081 0.000 0.674 42 V HN 0.708 nan 8.190 nan 0.000 0.470 43 I N -2.358 118.313 120.570 0.169 0.000 3.735 43 I HA 0.210 4.380 4.170 0.000 0.000 0.310 43 I C 0.486 176.651 176.117 0.080 0.000 1.270 43 I CA -0.325 61.054 61.300 0.133 0.000 1.207 43 I CB -0.783 37.335 38.000 0.195 0.000 1.013 43 I HN 0.160 nan 8.210 nan 0.000 0.452 44 C N 2.052 121.405 119.300 0.087 0.000 2.358 44 C HA 0.597 5.057 4.460 0.000 0.000 0.342 44 C C 1.148 176.147 174.990 0.015 0.000 1.234 44 C CA -0.285 58.751 59.018 0.029 0.000 1.969 44 C CB 1.216 28.979 27.740 0.039 0.000 2.346 44 C HN 0.596 nan 8.230 nan 0.000 0.525 45 T N 0.066 114.614 114.554 -0.009 0.000 2.912 45 T HA 0.541 4.891 4.350 0.000 0.000 0.280 45 T C 1.219 175.917 174.700 -0.003 0.000 0.989 45 T CA 0.023 62.119 62.100 -0.007 0.000 0.995 45 T CB 1.089 69.946 68.868 -0.018 0.000 1.077 45 T HN 0.820 nan 8.240 nan 0.000 0.531 46 A N 1.653 124.474 122.820 0.001 0.000 1.882 46 A HA -0.265 4.055 4.320 0.000 0.000 0.220 46 A C 2.324 179.907 177.584 -0.002 0.000 1.253 46 A CA 2.354 54.394 52.037 0.005 0.000 0.664 46 A CB -1.200 17.803 19.000 0.005 0.000 0.838 46 A HN 1.009 nan 8.150 nan 0.000 0.460 47 E N 0.039 120.233 120.200 -0.010 0.000 2.085 47 E HA -0.248 4.102 4.350 0.000 0.000 0.194 47 E C 1.295 177.879 176.600 -0.027 0.000 0.994 47 E CA 1.530 57.920 56.400 -0.016 0.000 0.801 47 E CB -1.040 28.650 29.700 -0.018 0.000 0.743 47 E HN 0.599 nan 8.360 nan 0.000 0.453 48 D N 0.754 121.132 120.400 -0.038 0.000 2.158 48 D HA -0.151 4.489 4.640 0.000 0.000 0.197 48 D C 1.858 178.116 176.300 -0.069 0.000 0.995 48 D CA 1.162 55.121 54.000 -0.068 0.000 0.846 48 D CB -0.213 40.539 40.800 -0.079 0.000 0.941 48 D HN 0.145 nan 8.370 nan 0.000 0.456 49 M N 0.045 119.628 119.600 -0.028 0.000 2.346 49 M HA -0.101 4.379 4.480 0.000 0.000 0.263 49 M C 2.181 178.481 176.300 0.000 0.000 1.064 49 M CA 0.718 56.018 55.300 0.000 0.000 1.083 49 M CB -0.779 31.837 32.600 0.026 0.000 1.399 49 M HN 0.119 nan 8.290 nan 0.000 0.435 50 L N -0.736 120.480 121.223 -0.011 0.000 2.141 50 L HA -0.125 4.216 4.340 0.000 0.000 0.209 50 L C 0.621 177.482 176.870 -0.014 0.000 1.094 50 L CA 0.833 55.669 54.840 -0.007 0.000 0.763 50 L CB -0.403 41.651 42.059 -0.009 0.000 0.908 50 L HN 0.397 nan 8.230 nan 0.000 0.437 51 N N -0.773 117.905 118.700 -0.037 0.000 3.211 51 N HA 0.098 4.839 4.740 0.000 0.000 0.183 51 N C -2.722 172.730 175.510 -0.096 0.000 1.447 51 N CA -0.830 52.193 53.050 -0.045 0.000 0.840 51 N CB 0.583 39.052 38.487 -0.030 0.000 1.611 51 N HN -0.166 nan 8.380 nan 0.000 0.610 52 P HA 0.203 nan 4.420 nan 0.000 0.271 52 P C -0.851 176.239 177.300 -0.349 0.000 1.218 52 P CA -0.140 62.744 63.100 -0.361 0.000 0.780 52 P CB 0.826 32.111 31.700 -0.692 0.000 0.901 53 N N 1.672 120.184 118.700 -0.313 0.000 2.976 53 N HA 0.089 4.829 4.740 0.000 0.000 0.255 53 N C 0.718 176.140 175.510 -0.147 0.000 1.312 53 N CA -0.516 52.440 53.050 -0.156 0.000 0.897 53 N CB -0.286 38.153 38.487 -0.079 0.000 1.184 53 N HN 0.248 nan 8.380 nan 0.000 0.497 54 Y N 0.800 121.118 120.300 0.029 0.000 2.181 54 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 54 Y C 2.011 177.935 175.900 0.040 0.000 1.179 54 Y CA 1.357 59.481 58.100 0.039 0.000 1.179 54 Y CB 0.297 38.784 38.460 0.046 0.000 0.973 54 Y HN 0.421 nan 8.280 nan 0.000 0.519 55 E N -0.007 120.288 120.200 0.158 0.000 2.031 55 E HA -0.231 4.119 4.350 0.000 0.000 0.193 55 E C 1.779 178.421 176.600 0.071 0.000 0.994 55 E CA 1.514 57.976 56.400 0.104 0.000 0.800 55 E CB -0.537 29.206 29.700 0.071 0.000 0.752 55 E HN 0.508 nan 8.360 nan 0.000 0.447 56 D N 0.834 121.257 120.400 0.038 0.000 2.104 56 D HA -0.126 4.515 4.640 0.000 0.000 0.194 56 D C 2.160 178.467 176.300 0.011 0.000 0.994 56 D CA 0.953 54.960 54.000 0.012 0.000 0.830 56 D CB -0.130 40.661 40.800 -0.014 0.000 0.959 56 D HN 0.059 nan 8.370 nan 0.000 0.452 57 L N -0.325 120.899 121.223 0.002 0.000 2.093 57 L HA -0.092 4.249 4.340 0.000 0.000 0.208 57 L C 2.386 179.288 176.870 0.054 0.000 1.085 57 L CA 0.367 55.210 54.840 0.004 0.000 0.755 57 L CB -0.382 41.657 42.059 -0.034 0.000 0.904 57 L HN 0.197 nan 8.230 nan 0.000 0.435 58 L N 0.128 121.418 121.223 0.112 0.000 2.072 58 L HA -0.110 4.231 4.340 0.000 0.000 0.205 58 L C 2.236 179.182 176.870 0.128 0.000 1.079 58 L CA 1.387 56.320 54.840 0.155 0.000 0.752 58 L CB -0.319 41.862 42.059 0.203 0.000 0.906 58 L HN 0.073 nan 8.230 nan 0.000 0.436 59 I N -0.546 120.081 120.570 0.096 0.000 2.657 59 I HA -0.269 3.901 4.170 0.000 0.000 0.261 59 I C 1.743 177.888 176.117 0.046 0.000 1.212 59 I CA 1.026 62.374 61.300 0.079 0.000 1.453 59 I CB -0.128 37.903 38.000 0.052 0.000 1.092 59 I HN 0.259 nan 8.210 nan 0.000 0.452 60 R N 0.670 121.181 120.500 0.018 0.000 2.335 60 R HA 0.117 4.458 4.340 0.000 0.000 0.223 60 R C -0.277 175.984 176.300 -0.065 0.000 0.940 60 R CA 0.113 56.201 56.100 -0.020 0.000 1.086 60 R CB 0.086 30.369 30.300 -0.029 0.000 1.073 60 R HN 0.115 nan 8.270 nan 0.000 0.504 61 K N 0.717 121.077 120.400 -0.067 0.000 2.328 61 K HA 0.354 4.674 4.320 0.000 0.000 0.246 61 K C -0.088 176.376 176.600 -0.225 0.000 0.955 61 K CA -0.468 55.694 56.287 -0.208 0.000 0.817 61 K CB 2.184 34.517 32.500 -0.279 0.000 1.208 61 K HN -0.021 nan 8.250 nan 0.000 0.432 62 S N -0.136 115.318 115.700 -0.409 0.000 2.751 62 S HA 0.359 4.829 4.470 0.000 0.000 0.310 62 S C 0.669 174.966 174.600 -0.504 0.000 1.128 62 S CA -0.770 57.162 58.200 -0.446 0.000 0.931 62 S CB 1.028 63.748 63.200 -0.800 0.000 1.177 62 S HN 0.450 nan 8.310 nan 0.000 0.530 63 N N 1.206 119.746 118.700 -0.267 0.000 2.149 63 N HA -0.149 4.591 4.740 0.000 0.000 0.188 63 N C 1.487 177.026 175.510 0.049 0.000 1.019 63 N CA 1.977 55.061 53.050 0.055 0.000 0.857 63 N CB -1.001 37.611 38.487 0.209 0.000 0.997 63 N HN 0.822 nan 8.380 nan 0.000 0.426 64 H N -0.201 118.850 119.070 -0.031 0.000 2.489 64 H HA 0.062 4.618 4.556 0.000 0.000 0.295 64 H C 1.769 177.001 175.328 -0.160 0.000 1.082 64 H CA 0.979 56.986 56.048 -0.067 0.000 1.295 64 H CB -0.101 29.623 29.762 -0.062 0.000 1.380 64 H HN 0.099 nan 8.280 nan 0.000 0.548 65 S N 0.293 115.800 115.700 -0.322 0.000 2.474 65 S HA -0.029 4.441 4.470 0.000 0.000 0.235 65 S C -0.013 174.175 174.600 -0.688 0.000 0.997 65 S CA 0.527 58.391 58.200 -0.559 0.000 0.949 65 S CB -0.052 62.650 63.200 -0.830 0.000 0.766 65 S HN 0.165 nan 8.310 nan 0.000 0.517 66 F N 1.395 121.281 119.950 -0.108 0.000 2.385 66 F HA 0.490 5.017 4.527 0.000 0.000 0.360 66 F C -0.254 175.501 175.800 -0.075 0.000 1.122 66 F CA -1.347 56.596 58.000 -0.096 0.000 1.090 66 F CB 0.887 39.816 39.000 -0.119 0.000 1.150 66 F HN -0.085 nan 8.300 nan 0.000 0.472 67 L N 6.675 127.939 121.223 0.069 0.000 2.287 67 L HA 0.563 4.903 4.340 0.000 0.000 0.280 67 L C -0.589 176.281 176.870 -0.000 0.000 1.055 67 L CA -0.752 54.097 54.840 0.016 0.000 0.863 67 L CB 0.358 42.411 42.059 -0.009 0.000 1.245 67 L HN 0.381 nan 8.230 nan 0.000 0.432 68 V N 2.858 122.749 119.914 -0.037 0.000 2.435 68 V HA 0.726 4.846 4.120 0.000 0.000 0.290 68 V C -0.485 175.523 176.094 -0.143 0.000 1.030 68 V CA -0.459 61.779 62.300 -0.104 0.000 0.881 68 V CB 1.355 33.074 31.823 -0.173 0.000 0.983 68 V HN 0.802 nan 8.190 nan 0.000 0.445 69 Q N 3.425 123.143 119.800 -0.137 0.000 2.372 69 Q HA 0.792 5.133 4.340 0.000 0.000 0.273 69 Q C -0.764 175.153 176.000 -0.138 0.000 1.078 69 Q CA -0.735 54.990 55.803 -0.131 0.000 0.806 69 Q CB 2.587 31.284 28.738 -0.067 0.000 1.332 69 Q HN 1.094 nan 8.270 nan 0.000 0.435 70 A N 1.768 124.499 122.820 -0.148 0.000 2.412 70 A HA 0.717 5.038 4.320 0.000 0.000 0.334 70 A C 0.795 178.378 177.584 -0.001 0.000 1.419 70 A CA 0.433 52.428 52.037 -0.069 0.000 0.930 70 A CB -0.348 18.601 19.000 -0.085 0.000 1.149 70 A HN 0.983 nan 8.150 nan 0.000 0.515 71 G N 2.449 111.259 108.800 0.018 0.000 2.557 71 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 71 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 71 G C 0.460 175.365 174.900 0.010 0.000 1.162 71 G CA 0.438 45.554 45.100 0.027 0.000 0.964 71 G HN 0.767 nan 8.290 nan 0.000 0.541 72 N N 0.828 119.534 118.700 0.010 0.000 2.328 72 N HA 0.370 5.110 4.740 0.000 0.000 0.247 72 N C -0.504 175.002 175.510 -0.007 0.000 1.165 72 N CA 0.429 53.480 53.050 0.003 0.000 0.873 72 N CB 1.679 40.172 38.487 0.010 0.000 1.125 72 N HN 0.368 nan 8.380 nan 0.000 0.513 73 V N 1.153 121.055 119.914 -0.019 0.000 2.444 73 V HA 0.201 4.321 4.120 0.000 0.000 0.294 73 V C 0.247 176.301 176.094 -0.066 0.000 1.022 73 V CA -0.879 61.402 62.300 -0.031 0.000 0.850 73 V CB 2.539 34.352 31.823 -0.018 0.000 0.992 73 V HN 0.149 nan 8.190 nan 0.000 0.426 74 Q N 3.520 123.285 119.800 -0.058 0.000 2.297 74 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 74 Q C -1.244 174.693 176.000 -0.104 0.000 1.006 74 Q CA -0.455 55.303 55.803 -0.074 0.000 0.896 74 Q CB 1.022 29.731 28.738 -0.047 0.000 1.186 74 Q HN 0.574 nan 8.270 nan 0.000 0.392 75 L N 4.533 125.659 121.223 -0.163 0.000 2.289 75 L HA 0.389 4.729 4.340 0.000 0.000 0.285 75 L C -0.135 176.654 176.870 -0.135 0.000 1.049 75 L CA 0.081 54.791 54.840 -0.216 0.000 0.804 75 L CB 1.446 43.244 42.059 -0.436 0.000 1.195 75 L HN 0.630 nan 8.230 nan 0.000 0.428 76 R N 2.993 123.440 120.500 -0.087 0.000 2.265 76 R HA 0.388 4.728 4.340 0.000 0.000 0.314 76 R C -1.068 175.217 176.300 -0.026 0.000 1.053 76 R CA -0.415 55.663 56.100 -0.037 0.000 0.931 76 R CB 1.202 31.495 30.300 -0.012 0.000 1.024 76 R HN 0.492 nan 8.270 nan 0.000 0.457 77 V N 8.175 128.094 119.914 0.009 0.000 2.368 77 V HA 0.183 4.304 4.120 0.000 0.000 0.266 77 V C 0.797 176.936 176.094 0.074 0.000 1.045 77 V CA -0.210 62.107 62.300 0.028 0.000 0.899 77 V CB 0.650 32.514 31.823 0.068 0.000 1.006 77 V HN 0.819 nan 8.190 nan 0.000 0.470 78 I N 4.654 125.256 120.570 0.053 0.000 3.891 78 I HA 0.739 4.910 4.170 0.000 0.000 0.331 78 I C 0.568 176.726 176.117 0.068 0.000 1.406 78 I CA 0.102 61.442 61.300 0.067 0.000 1.139 78 I CB -0.050 37.975 38.000 0.042 0.000 1.056 78 I HN 0.682 nan 8.210 nan 0.000 0.399 79 G N 1.816 110.666 108.800 0.083 0.000 2.473 79 G HA2 0.413 4.373 3.960 0.000 0.000 0.298 79 G HA3 0.413 4.373 3.960 0.000 0.000 0.298 79 G C -1.597 173.344 174.900 0.069 0.000 1.575 79 G CA -0.597 44.537 45.100 0.057 0.000 0.846 79 G HN 0.487 nan 8.290 nan 0.000 0.585 80 H N -1.311 117.721 119.070 -0.063 0.000 2.996 80 H HA 0.872 5.428 4.556 0.000 0.000 0.368 80 H C -0.775 174.500 175.328 -0.088 0.000 1.185 80 H CA -0.593 55.375 56.048 -0.135 0.000 1.160 80 H CB 1.779 31.443 29.762 -0.163 0.000 1.820 80 H HN 1.265 nan 8.280 nan 0.000 0.547 81 S N 2.654 118.301 115.700 -0.089 0.000 2.537 81 S HA 0.444 4.914 4.470 0.000 0.000 0.271 81 S C -0.777 173.798 174.600 -0.041 0.000 1.148 81 S CA -1.059 57.090 58.200 -0.086 0.000 0.868 81 S CB 2.306 65.451 63.200 -0.092 0.000 1.115 81 S HN 0.811 nan 8.310 nan 0.000 0.461 82 M N 2.294 121.888 119.600 -0.010 0.000 2.363 82 M HA 0.527 5.008 4.480 0.000 0.000 0.343 82 M C -1.024 175.271 176.300 -0.008 0.000 1.165 82 M CA -0.231 55.065 55.300 -0.007 0.000 1.046 82 M CB 1.638 34.252 32.600 0.023 0.000 1.648 82 M HN 0.921 nan 8.290 nan 0.000 0.452 83 Q N 5.035 124.828 119.800 -0.013 0.000 2.414 83 Q HA 0.302 4.642 4.340 0.000 0.000 0.256 83 Q C -0.713 175.269 176.000 -0.030 0.000 0.974 83 Q CA -0.524 55.276 55.803 -0.005 0.000 0.723 83 Q CB 0.774 29.528 28.738 0.026 0.000 1.281 83 Q HN 1.096 nan 8.270 nan 0.000 0.470 84 N N 1.286 119.965 118.700 -0.034 0.000 1.222 84 N HA -0.275 4.465 4.740 0.000 0.000 0.134 84 N C 0.123 175.577 175.510 -0.093 0.000 0.787 84 N CA 1.819 54.838 53.050 -0.052 0.000 0.929 84 N CB -1.245 37.206 38.487 -0.059 0.000 1.170 84 N HN 0.729 nan 8.380 nan 0.000 0.541 85 C N 1.777 121.011 119.300 -0.109 0.000 2.578 85 C HA 0.406 4.866 4.460 0.000 0.000 0.285 85 C C 1.079 176.018 174.990 -0.084 0.000 1.297 85 C CA -0.321 58.614 59.018 -0.140 0.000 1.690 85 C CB -1.731 25.935 27.740 -0.123 0.000 1.773 85 C HN 0.158 nan 8.230 nan 0.000 0.594 86 L N 0.172 121.346 121.223 -0.081 0.000 2.303 86 L HA 0.630 4.970 4.340 0.000 0.000 0.266 86 L C -0.441 176.393 176.870 -0.060 0.000 1.011 86 L CA -0.616 54.190 54.840 -0.058 0.000 0.818 86 L CB 1.310 43.352 42.059 -0.030 0.000 1.326 86 L HN -0.041 nan 8.230 nan 0.000 0.435 87 L N 1.649 122.826 121.223 -0.077 0.000 2.362 87 L HA 0.520 4.860 4.340 0.000 0.000 0.275 87 L C -0.550 176.222 176.870 -0.162 0.000 0.998 87 L CA -0.609 54.159 54.840 -0.121 0.000 0.820 87 L CB 2.029 43.977 42.059 -0.185 0.000 1.270 87 L HN 0.546 nan 8.230 nan 0.000 0.415 88 R N 4.377 124.773 120.500 -0.173 0.000 2.239 88 R HA 0.539 4.880 4.340 0.000 0.000 0.332 88 R C -1.052 175.082 176.300 -0.277 0.000 0.988 88 R CA -0.513 55.419 56.100 -0.280 0.000 0.859 88 R CB 1.039 31.220 30.300 -0.198 0.000 1.148 88 R HN 0.481 nan 8.270 nan 0.000 0.482 89 L N 3.137 124.159 121.223 -0.335 0.000 2.275 89 L HA 0.416 4.756 4.340 0.000 0.000 0.288 89 L C 0.135 176.884 176.870 -0.202 0.000 1.046 89 L CA -0.912 53.757 54.840 -0.285 0.000 0.805 89 L CB 1.075 42.920 42.059 -0.356 0.000 1.193 89 L HN 0.192 nan 8.230 nan 0.000 0.426 90 K N 2.599 122.929 120.400 -0.118 0.000 2.234 90 K HA 0.491 4.812 4.320 0.000 0.000 0.282 90 K C -0.735 175.840 176.600 -0.043 0.000 1.039 90 K CA -0.316 55.931 56.287 -0.067 0.000 0.928 90 K CB 1.357 33.836 32.500 -0.035 0.000 1.039 90 K HN 0.412 nan 8.250 nan 0.000 0.470 91 V N 0.186 120.089 119.914 -0.019 0.000 2.769 91 V HA 0.435 4.556 4.120 0.000 0.000 0.312 91 V C 0.173 176.288 176.094 0.036 0.000 1.061 91 V CA -0.842 61.445 62.300 -0.022 0.000 0.931 91 V CB 1.912 33.672 31.823 -0.105 0.000 1.010 91 V HN 0.816 nan 8.190 nan 0.000 0.433 92 D N 0.796 121.212 120.400 0.026 0.000 2.338 92 D HA 0.079 4.719 4.640 0.000 0.000 0.239 92 D C 0.422 176.770 176.300 0.079 0.000 1.095 92 D CA 0.266 54.294 54.000 0.046 0.000 0.888 92 D CB -0.340 40.478 40.800 0.030 0.000 0.899 92 D HN 0.707 nan 8.370 nan 0.000 0.525 93 T N -1.042 113.595 114.554 0.138 0.000 2.909 93 T HA 0.422 4.772 4.350 0.000 0.000 0.299 93 T C -0.848 174.060 174.700 0.345 0.000 1.073 93 T CA -0.903 61.329 62.100 0.220 0.000 0.999 93 T CB 1.964 70.990 68.868 0.264 0.000 1.098 93 T HN -0.030 nan 8.240 nan 0.000 0.477 94 S N 1.787 117.617 115.700 0.217 0.000 2.480 94 S HA 0.355 4.826 4.470 0.000 0.000 0.286 94 S C -0.089 174.447 174.600 -0.107 0.000 1.180 94 S CA -0.735 57.519 58.200 0.089 0.000 1.075 94 S CB 0.182 63.393 63.200 0.019 0.000 0.996 94 S HN 0.628 nan 8.310 nan 0.000 0.487 95 N N 5.757 124.094 118.700 -0.605 0.000 2.399 95 N HA 0.245 4.985 4.740 0.000 0.000 0.259 95 N C -1.242 173.954 175.510 -0.523 0.000 1.160 95 N CA -2.060 50.291 53.050 -1.164 0.000 0.946 95 N CB 1.123 38.362 38.487 -2.081 0.000 1.156 95 N HN 0.398 nan 8.380 nan 0.000 0.489 96 P HA -0.140 nan 4.420 nan 0.000 0.220 96 P C 0.135 177.343 177.300 -0.154 0.000 1.148 96 P CA 1.248 64.248 63.100 -0.166 0.000 0.803 96 P CB 0.298 31.943 31.700 -0.091 0.000 0.782 97 K N -0.425 119.857 120.400 -0.196 0.000 2.551 97 K HA 0.075 4.395 4.320 0.000 0.000 0.192 97 K C 0.360 176.882 176.600 -0.130 0.000 1.027 97 K CA 0.148 56.356 56.287 -0.132 0.000 1.059 97 K CB -0.541 31.895 32.500 -0.108 0.000 0.831 97 K HN 0.075 nan 8.250 nan 0.000 0.508 98 T N 4.497 118.946 114.554 -0.174 0.000 2.793 98 T HA 0.040 4.390 4.350 0.000 0.000 0.289 98 T C -1.807 172.897 174.700 0.005 0.000 0.956 98 T CA -0.868 61.169 62.100 -0.105 0.000 1.177 98 T CB 0.416 69.215 68.868 -0.115 0.000 0.897 98 T HN 0.196 nan 8.240 nan 0.000 0.533 99 P HA 0.310 nan 4.420 nan 0.000 0.279 99 P C -0.521 176.876 177.300 0.162 0.000 1.276 99 P CA -0.862 62.284 63.100 0.077 0.000 0.801 99 P CB 0.816 32.543 31.700 0.045 0.000 1.127 100 K N 0.832 121.283 120.400 0.085 0.000 2.412 100 K HA 0.186 4.507 4.320 0.000 0.000 0.281 100 K C 0.116 176.784 176.600 0.115 0.000 1.027 100 K CA 0.427 56.740 56.287 0.044 0.000 0.989 100 K CB -0.470 32.026 32.500 -0.007 0.000 0.935 100 K HN 0.621 nan 8.250 nan 0.000 0.475 101 Y N -1.133 119.166 120.300 -0.001 0.000 2.625 101 Y HA 0.708 5.259 4.550 0.000 0.000 0.338 101 Y C -1.106 174.805 175.900 0.018 0.000 1.123 101 Y CA -1.410 56.707 58.100 0.028 0.000 1.046 101 Y CB 1.536 40.117 38.460 0.203 0.000 1.299 101 Y HN 0.370 nan 8.280 nan 0.000 0.464 102 K N 1.218 121.776 120.400 0.264 0.000 2.508 102 K HA 0.567 4.887 4.320 0.000 0.000 0.260 102 K C -2.205 174.723 176.600 0.547 0.000 0.949 102 K CA -0.576 55.820 56.287 0.182 0.000 0.834 102 K CB 1.916 34.458 32.500 0.070 0.000 1.365 102 K HN 0.755 nan 8.250 nan 0.000 0.437 103 F N 3.201 123.263 119.950 0.186 0.000 2.361 103 F HA 0.417 4.945 4.527 0.000 0.000 0.364 103 F C -0.033 175.817 175.800 0.083 0.000 1.117 103 F CA -1.176 56.911 58.000 0.146 0.000 1.071 103 F CB 1.484 40.529 39.000 0.074 0.000 1.188 103 F HN 0.181 nan 8.300 nan 0.000 0.464 104 V N 2.408 122.469 119.914 0.245 0.000 2.914 104 V HA 0.615 4.736 4.120 0.000 0.000 0.314 104 V C -0.944 175.234 176.094 0.141 0.000 1.084 104 V CA -1.083 61.310 62.300 0.156 0.000 0.963 104 V CB 2.107 34.001 31.823 0.118 0.000 1.025 104 V HN 0.815 nan 8.190 nan 0.000 0.432 105 R N 3.806 124.388 120.500 0.137 0.000 2.215 105 R HA 0.623 4.963 4.340 0.000 0.000 0.336 105 R C -0.033 176.407 176.300 0.234 0.000 0.996 105 R CA -0.623 55.599 56.100 0.203 0.000 0.847 105 R CB 0.974 31.338 30.300 0.108 0.000 1.127 105 R HN 0.957 nan 8.270 nan 0.000 0.465 106 I N 0.049 120.776 120.570 0.261 0.000 3.021 106 I HA 0.288 4.458 4.170 0.000 0.000 0.303 106 I C -0.233 175.985 176.117 0.169 0.000 1.044 106 I CA -0.886 60.498 61.300 0.139 0.000 1.266 106 I CB 0.880 38.897 38.000 0.028 0.000 1.447 106 I HN 0.351 nan 8.210 nan 0.000 0.593 107 Q N 1.649 121.518 119.800 0.116 0.000 2.226 107 Q HA 0.511 4.851 4.340 0.000 0.000 0.256 107 Q C -2.419 173.620 176.000 0.065 0.000 0.962 107 Q CA -1.905 53.970 55.803 0.120 0.000 0.887 107 Q CB 1.309 30.112 28.738 0.108 0.000 1.282 107 Q HN 0.440 nan 8.270 nan 0.000 0.449 108 P HA 0.040 nan 4.420 nan 0.000 0.266 108 P C 0.603 177.893 177.300 -0.017 0.000 1.195 108 P CA 1.160 64.235 63.100 -0.041 0.000 0.768 108 P CB 0.461 32.072 31.700 -0.148 0.000 0.838 109 G N 0.723 109.504 108.800 -0.032 0.000 2.308 109 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 109 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 109 G C 0.261 175.160 174.900 -0.001 0.000 1.032 109 G CA -0.431 44.650 45.100 -0.032 0.000 0.623 109 G HN 0.533 nan 8.290 nan 0.000 0.506 110 Q N 1.988 121.811 119.800 0.038 0.000 2.432 110 Q HA 0.461 4.802 4.340 0.000 0.000 0.264 110 Q C 0.793 176.850 176.000 0.095 0.000 1.035 110 Q CA 1.201 57.054 55.803 0.084 0.000 0.908 110 Q CB 0.875 29.677 28.738 0.108 0.000 1.280 110 Q HN 0.724 nan 8.270 nan 0.000 0.455 111 T N -0.885 113.733 114.554 0.106 0.000 2.950 111 T HA 0.829 5.179 4.350 0.000 0.000 0.288 111 T C -0.300 174.514 174.700 0.191 0.000 1.035 111 T CA -0.740 61.375 62.100 0.025 0.000 1.028 111 T CB 0.983 69.804 68.868 -0.079 0.000 1.109 111 T HN 0.485 nan 8.240 nan 0.000 0.514 112 F N -2.141 117.757 119.950 -0.087 0.000 2.741 112 F HA 0.749 5.276 4.527 0.000 0.000 0.311 112 F C -1.103 174.567 175.800 -0.216 0.000 1.149 112 F CA -1.243 56.697 58.000 -0.099 0.000 0.930 112 F CB 0.941 39.879 39.000 -0.105 0.000 1.312 112 F HN 0.567 nan 8.300 nan 0.000 0.450 113 S N 1.059 116.642 115.700 -0.196 0.000 2.525 113 S HA 0.779 5.249 4.470 0.000 0.000 0.290 113 S C -0.850 173.475 174.600 -0.457 0.000 1.152 113 S CA -0.700 57.202 58.200 -0.497 0.000 1.072 113 S CB 1.774 64.560 63.200 -0.690 0.000 1.027 113 S HN 0.560 nan 8.310 nan 0.000 0.500 114 V N 3.381 123.001 119.914 -0.492 0.000 2.555 114 V HA 0.457 4.577 4.120 0.000 0.000 0.302 114 V C -0.710 175.214 176.094 -0.283 0.000 1.038 114 V CA -0.762 61.328 62.300 -0.349 0.000 0.887 114 V CB 1.554 32.883 31.823 -0.823 0.000 0.991 114 V HN 0.688 nan 8.190 nan 0.000 0.434 115 L N 5.081 126.359 121.223 0.091 0.000 2.335 115 L HA 0.748 5.088 4.340 0.000 0.000 0.268 115 L C 0.605 177.506 176.870 0.053 0.000 1.037 115 L CA -0.272 54.633 54.840 0.110 0.000 0.895 115 L CB 0.467 42.674 42.059 0.246 0.000 1.266 115 L HN 0.766 nan 8.230 nan 0.000 0.439 116 A N 3.908 126.702 122.820 -0.043 0.000 2.520 116 A HA 0.443 4.763 4.320 0.000 0.000 0.245 116 A C -0.049 177.500 177.584 -0.059 0.000 1.072 116 A CA 0.068 52.106 52.037 0.002 0.000 0.761 116 A CB -0.342 18.674 19.000 0.026 0.000 1.004 116 A HN 0.795 nan 8.150 nan 0.000 0.499 117 C N 0.921 120.078 119.300 -0.239 0.000 2.994 117 C HA 0.811 5.272 4.460 0.000 0.000 0.304 117 C C -1.195 173.370 174.990 -0.709 0.000 1.273 117 C CA -0.598 58.257 59.018 -0.271 0.000 1.537 117 C CB 1.210 28.895 27.740 -0.092 0.000 2.001 117 C HN 0.796 nan 8.230 nan 0.000 0.471 118 Y N 0.364 120.714 120.300 0.083 0.000 2.433 118 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 118 Y C 0.393 176.323 175.900 0.049 0.000 1.026 118 Y CA -0.804 57.337 58.100 0.068 0.000 1.037 118 Y CB 0.932 39.434 38.460 0.069 0.000 1.245 118 Y HN 0.883 nan 8.280 nan 0.000 0.443 119 N N 1.342 120.138 118.700 0.159 0.000 2.721 119 N HA -0.207 4.533 4.740 0.000 0.000 0.249 119 N C 0.989 176.535 175.510 0.061 0.000 1.072 119 N CA 1.363 54.470 53.050 0.095 0.000 0.710 119 N CB -0.865 37.681 38.487 0.099 0.000 0.993 119 N HN 1.252 nan 8.380 nan 0.000 0.547 120 G N -2.078 106.745 108.800 0.039 0.000 2.168 120 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 120 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 120 G C 0.049 174.975 174.900 0.043 0.000 0.977 120 G CA 0.489 45.604 45.100 0.026 0.000 0.659 120 G HN 0.636 nan 8.290 nan 0.000 0.533 121 S N 0.886 116.623 115.700 0.063 0.000 2.472 121 S HA 0.679 5.150 4.470 0.000 0.000 0.303 121 S C -2.462 172.187 174.600 0.081 0.000 1.099 121 S CA -1.323 56.922 58.200 0.074 0.000 1.077 121 S CB 1.777 65.030 63.200 0.088 0.000 1.031 121 S HN 0.091 nan 8.310 nan 0.000 0.487 122 P HA 0.163 nan 4.420 nan 0.000 0.268 122 P C -0.176 177.188 177.300 0.107 0.000 1.204 122 P CA 0.152 63.297 63.100 0.076 0.000 0.768 122 P CB 0.986 32.727 31.700 0.068 0.000 0.842 123 S N 1.674 117.449 115.700 0.124 0.000 2.665 123 S HA 0.472 4.942 4.470 0.000 0.000 0.240 123 S C 0.477 175.154 174.600 0.129 0.000 1.081 123 S CA 0.623 58.924 58.200 0.170 0.000 0.887 123 S CB -0.064 63.327 63.200 0.318 0.000 0.805 123 S HN 0.642 nan 8.310 nan 0.000 0.486 124 G N 0.082 108.946 108.800 0.107 0.000 2.387 124 G HA2 0.454 4.415 3.960 0.000 0.000 0.294 124 G HA3 0.454 4.415 3.960 0.000 0.000 0.294 124 G C -2.129 172.806 174.900 0.059 0.000 1.509 124 G CA -0.046 45.109 45.100 0.092 0.000 0.806 124 G HN 0.518 nan 8.290 nan 0.000 0.546 125 V N 0.991 120.935 119.914 0.051 0.000 2.680 125 V HA 0.953 5.073 4.120 0.000 0.000 0.309 125 V C -1.215 174.881 176.094 0.003 0.000 1.052 125 V CA -0.777 61.511 62.300 -0.020 0.000 0.908 125 V CB 1.535 33.384 31.823 0.044 0.000 1.001 125 V HN 1.527 nan 8.190 nan 0.000 0.431 126 Y N 2.794 123.021 120.300 -0.121 0.000 2.609 126 Y HA 0.786 5.337 4.550 0.000 0.000 0.336 126 Y C -0.923 174.817 175.900 -0.267 0.000 1.129 126 Y CA -1.378 56.609 58.100 -0.189 0.000 1.040 126 Y CB 1.419 39.751 38.460 -0.213 0.000 1.310 126 Y HN 0.602 nan 8.280 nan 0.000 0.460 127 Q N 1.925 121.693 119.800 -0.053 0.000 2.222 127 Q HA 0.771 5.111 4.340 0.000 0.000 0.252 127 Q C -0.730 175.132 176.000 -0.231 0.000 0.926 127 Q CA -0.173 55.488 55.803 -0.236 0.000 0.899 127 Q CB 1.495 30.054 28.738 -0.299 0.000 1.250 127 Q HN 1.114 nan 8.270 nan 0.000 0.441 128 C N 0.378 119.413 119.300 -0.442 0.000 3.320 128 C HA 1.031 5.491 4.460 0.000 0.000 0.335 128 C C -1.132 173.485 174.990 -0.622 0.000 1.430 128 C CA -0.532 58.201 59.018 -0.476 0.000 1.271 128 C CB 0.893 28.391 27.740 -0.403 0.000 1.609 128 C HN 0.989 nan 8.230 nan 0.000 0.457 129 A N 1.121 123.669 122.820 -0.455 0.000 2.374 129 A HA 0.803 5.123 4.320 0.000 0.000 0.317 129 A C -0.469 176.997 177.584 -0.196 0.000 1.094 129 A CA -0.455 51.393 52.037 -0.316 0.000 0.765 129 A CB 1.281 20.148 19.000 -0.222 0.000 1.268 129 A HN 1.696 nan 8.150 nan 0.000 0.438 130 M N 3.287 122.876 119.600 -0.018 0.000 2.455 130 M HA 0.236 4.716 4.480 0.000 0.000 0.331 130 M C 0.413 176.693 176.300 -0.034 0.000 1.481 130 M CA 0.008 55.338 55.300 0.049 0.000 1.362 130 M CB -0.359 32.274 32.600 0.055 0.000 1.564 130 M HN 0.612 nan 8.290 nan 0.000 0.458 131 R N 4.972 125.451 120.500 -0.036 0.000 2.817 131 R HA 0.008 4.348 4.340 0.000 0.000 0.264 131 R C -1.706 174.542 176.300 -0.087 0.000 1.009 131 R CA -0.895 55.172 56.100 -0.054 0.000 1.133 131 R CB -0.482 29.808 30.300 -0.017 0.000 1.013 131 R HN 0.462 nan 8.270 nan 0.000 0.453 132 P HA -0.122 nan 4.420 nan 0.000 0.218 132 P C 0.471 177.652 177.300 -0.199 0.000 1.148 132 P CA 1.318 64.334 63.100 -0.139 0.000 0.822 132 P CB 0.099 31.751 31.700 -0.079 0.000 0.784 133 N N -1.659 117.006 118.700 -0.059 0.000 2.362 133 N HA -0.103 4.637 4.740 0.000 0.000 0.204 133 N C 0.183 175.841 175.510 0.246 0.000 1.166 133 N CA -0.054 53.041 53.050 0.074 0.000 0.831 133 N CB -1.373 37.199 38.487 0.142 0.000 1.008 133 N HN 0.247 nan 8.380 nan 0.000 0.472 134 H N -2.388 116.798 119.070 0.193 0.000 3.641 134 H HA -0.178 4.378 4.556 0.000 0.000 0.193 134 H C 0.042 175.586 175.328 0.359 0.000 1.013 134 H CA 1.461 57.675 56.048 0.276 0.000 1.212 134 H CB -2.333 27.630 29.762 0.335 0.000 1.089 134 H HN 0.653 nan 8.280 nan 0.000 0.339 135 T N -1.050 113.719 114.554 0.359 0.000 2.884 135 T HA 0.687 5.037 4.350 0.000 0.000 0.277 135 T C 0.665 175.472 174.700 0.179 0.000 0.976 135 T CA -0.551 61.718 62.100 0.281 0.000 0.956 135 T CB 2.734 71.707 68.868 0.174 0.000 1.113 135 T HN 0.330 nan 8.240 nan 0.000 0.554 136 I N -0.408 120.271 120.570 0.182 0.000 2.607 136 I HA 0.422 4.592 4.170 0.000 0.000 0.290 136 I C -0.945 175.264 176.117 0.154 0.000 1.129 136 I CA -1.075 60.298 61.300 0.122 0.000 1.042 136 I CB 1.949 40.014 38.000 0.109 0.000 1.242 136 I HN 0.675 nan 8.210 nan 0.000 0.421 137 K N 6.615 127.036 120.400 0.036 0.000 2.111 137 K HA 0.342 4.663 4.320 0.000 0.000 0.249 137 K C 0.178 176.768 176.600 -0.016 0.000 1.157 137 K CA -0.193 56.104 56.287 0.017 0.000 1.048 137 K CB 0.685 33.143 32.500 -0.069 0.000 1.498 137 K HN 0.729 nan 8.250 nan 0.000 0.344 138 G N -0.152 108.754 108.800 0.176 0.000 2.509 138 G HA2 0.116 4.076 3.960 0.000 0.000 0.328 138 G HA3 0.116 4.076 3.960 0.000 0.000 0.328 138 G C -0.584 174.191 174.900 -0.209 0.000 1.194 138 G CA -0.566 44.452 45.100 -0.137 0.000 0.967 138 G HN 0.291 nan 8.290 nan 0.000 0.488 139 S N 0.110 115.482 115.700 -0.546 0.000 2.979 139 S HA 0.374 4.845 4.470 0.000 0.000 0.210 139 S C -0.633 173.844 174.600 -0.205 0.000 1.364 139 S CA -0.723 57.288 58.200 -0.314 0.000 1.208 139 S CB -0.877 62.074 63.200 -0.415 0.000 1.167 139 S HN 0.321 nan 8.310 nan 0.000 0.519 140 F N 2.785 122.608 119.950 -0.212 0.000 2.368 140 F HA 0.364 4.891 4.527 0.000 0.000 0.362 140 F C 0.694 176.528 175.800 0.056 0.000 1.137 140 F CA -0.831 57.014 58.000 -0.258 0.000 1.161 140 F CB 0.594 39.020 39.000 -0.958 0.000 1.265 140 F HN 0.224 nan 8.300 nan 0.000 0.530 141 L N 3.235 124.727 121.223 0.449 0.000 2.475 141 L HA 0.126 4.466 4.340 0.000 0.000 0.212 141 L C 0.544 177.665 176.870 0.419 0.000 1.204 141 L CA -0.531 54.523 54.840 0.357 0.000 0.843 141 L CB 0.347 42.529 42.059 0.206 0.000 1.360 141 L HN 0.572 nan 8.230 nan 0.000 0.527 142 N N -0.268 118.619 118.700 0.311 0.000 2.473 142 N HA 0.252 4.992 4.740 0.000 0.000 0.291 142 N C 0.224 175.938 175.510 0.339 0.000 1.083 142 N CA 0.376 53.594 53.050 0.281 0.000 0.951 142 N CB 1.884 40.479 38.487 0.179 0.000 1.164 142 N HN 0.745 nan 8.380 nan 0.000 0.480 143 G N 1.103 110.072 108.800 0.282 0.000 2.184 143 G HA2 -0.298 3.662 3.960 0.000 0.000 0.206 143 G HA3 -0.298 3.662 3.960 0.000 0.000 0.206 143 G C 0.642 175.672 174.900 0.217 0.000 0.995 143 G CA 0.444 45.710 45.100 0.276 0.000 0.651 143 G HN 0.950 nan 8.290 nan 0.000 0.511 144 S N -1.063 114.748 115.700 0.184 0.000 2.603 144 S HA 0.253 4.723 4.470 0.000 0.000 0.220 144 S C 1.384 175.939 174.600 -0.076 0.000 0.967 144 S CA 0.602 58.726 58.200 -0.127 0.000 0.920 144 S CB -0.156 63.085 63.200 0.068 0.000 0.773 144 S HN 1.358 nan 8.310 nan 0.000 0.529 145 C N 2.544 121.823 119.300 -0.036 0.000 2.523 145 C HA 0.462 4.922 4.460 0.000 0.000 0.406 145 C C 1.902 176.781 174.990 -0.184 0.000 1.449 145 C CA 1.264 60.183 59.018 -0.164 0.000 1.588 145 C CB -1.204 26.442 27.740 -0.156 0.000 2.514 145 C HN 1.077 nan 8.230 nan 0.000 0.606 146 G N 4.451 113.099 108.800 -0.254 0.000 2.218 146 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 146 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 146 G C 0.304 175.134 174.900 -0.118 0.000 0.994 146 G CA 0.231 45.206 45.100 -0.209 0.000 0.637 146 G HN 0.935 nan 8.290 nan 0.000 0.505 147 S N 0.076 115.742 115.700 -0.056 0.000 2.573 147 S HA 0.517 4.987 4.470 0.000 0.000 0.277 147 S C 0.621 175.314 174.600 0.154 0.000 1.346 147 S CA 0.300 58.546 58.200 0.077 0.000 1.034 147 S CB 1.730 65.066 63.200 0.225 0.000 0.879 147 S HN 1.581 nan 8.310 nan 0.000 0.528 148 V N -0.225 119.828 119.914 0.232 0.000 2.815 148 V HA 0.988 5.108 4.120 0.000 0.000 0.314 148 V C 0.302 176.720 176.094 0.539 0.000 1.064 148 V CA -0.924 61.569 62.300 0.321 0.000 0.952 148 V CB 1.435 33.400 31.823 0.237 0.000 1.020 148 V HN 0.845 nan 8.190 nan 0.000 0.439 149 G N 2.446 111.587 108.800 0.569 0.000 2.388 149 G HA2 0.817 4.777 3.960 0.000 0.000 0.330 149 G HA3 0.817 4.777 3.960 0.000 0.000 0.330 149 G C -1.160 174.006 174.900 0.444 0.000 1.142 149 G CA -0.570 44.848 45.100 0.529 0.000 0.908 149 G HN 1.489 nan 8.290 nan 0.000 0.473 150 F N -0.516 119.574 119.950 0.233 0.000 2.741 150 F HA 0.647 5.175 4.527 0.000 0.000 0.313 150 F C -1.142 174.654 175.800 -0.006 0.000 1.153 150 F CA -1.588 56.429 58.000 0.027 0.000 0.931 150 F CB 1.420 40.344 39.000 -0.126 0.000 1.335 150 F HN 0.339 nan 8.300 nan 0.000 0.460 151 N N 0.812 119.460 118.700 -0.088 0.000 2.262 151 N HA 0.624 5.364 4.740 0.000 0.000 0.295 151 N C -1.751 173.393 175.510 -0.610 0.000 1.161 151 N CA -0.496 52.248 53.050 -0.510 0.000 0.767 151 N CB 2.985 41.340 38.487 -0.219 0.000 1.499 151 N HN 0.660 nan 8.380 nan 0.000 0.476 152 I N 1.093 120.868 120.570 -1.325 0.000 2.448 152 I HA 0.122 4.292 4.170 0.000 0.000 0.281 152 I C -0.738 175.172 176.117 -0.344 0.000 1.027 152 I CA -0.576 60.363 61.300 -0.602 0.000 1.111 152 I CB 1.503 39.312 38.000 -0.319 0.000 1.236 152 I HN 0.389 nan 8.210 nan 0.000 0.452 153 D N 6.043 126.365 120.400 -0.129 0.000 2.443 153 D HA 0.339 4.979 4.640 0.000 0.000 0.221 153 D C 0.006 176.375 176.300 0.114 0.000 1.097 153 D CA 0.331 54.333 54.000 0.002 0.000 0.865 153 D CB 0.481 41.302 40.800 0.035 0.000 1.034 153 D HN 0.350 nan 8.370 nan 0.000 0.511 154 Y N 2.270 122.607 120.300 0.061 0.000 2.877 154 Y HA -0.364 4.186 4.550 0.000 0.000 0.467 154 Y C 0.969 176.885 175.900 0.028 0.000 1.186 154 Y CA 1.473 59.603 58.100 0.050 0.000 2.562 154 Y CB -1.181 37.299 38.460 0.034 0.000 1.217 154 Y HN 0.506 nan 8.280 nan 0.000 0.628 155 D N -0.287 120.253 120.400 0.233 0.000 2.501 155 D HA 0.272 4.912 4.640 0.000 0.000 0.226 155 D C -0.973 175.357 176.300 0.051 0.000 1.198 155 D CA 0.342 54.405 54.000 0.105 0.000 0.830 155 D CB 0.268 41.113 40.800 0.075 0.000 1.014 155 D HN 0.410 nan 8.370 nan 0.000 0.496 156 C N 1.136 120.465 119.300 0.049 0.000 2.281 156 C HA 0.537 4.997 4.460 0.000 0.000 0.323 156 C C -0.068 174.890 174.990 -0.054 0.000 1.270 156 C CA -0.555 58.467 59.018 0.005 0.000 1.559 156 C CB -0.376 27.373 27.740 0.015 0.000 2.239 156 C HN -0.051 nan 8.230 nan 0.000 0.488 157 V N 6.973 126.830 119.914 -0.095 0.000 2.432 157 V HA 0.290 4.410 4.120 0.000 0.000 0.271 157 V C 0.505 176.433 176.094 -0.276 0.000 1.046 157 V CA 0.296 62.432 62.300 -0.274 0.000 0.945 157 V CB 1.384 32.901 31.823 -0.509 0.000 0.992 157 V HN 0.960 nan 8.190 nan 0.000 0.471 158 S N 5.987 121.549 115.700 -0.230 0.000 2.434 158 S HA 0.537 5.007 4.470 0.000 0.000 0.318 158 S C -0.421 174.129 174.600 -0.083 0.000 1.062 158 S CA -0.366 57.790 58.200 -0.072 0.000 1.116 158 S CB -0.048 63.142 63.200 -0.016 0.000 0.977 158 S HN 0.447 nan 8.310 nan 0.000 0.480 159 F N 1.861 121.927 119.950 0.193 0.000 2.456 159 F HA 0.198 4.726 4.527 0.000 0.000 0.358 159 F C 1.603 177.416 175.800 0.023 0.000 1.095 159 F CA -0.828 57.231 58.000 0.098 0.000 1.216 159 F CB 0.390 39.374 39.000 -0.026 0.000 1.125 159 F HN 0.715 nan 8.300 nan 0.000 0.549 160 C N 1.478 120.874 119.300 0.160 0.000 3.730 160 C HA 0.412 4.872 4.460 0.000 0.000 0.397 160 C C -0.342 174.720 174.990 0.120 0.000 1.468 160 C CA -0.691 58.371 59.018 0.072 0.000 1.931 160 C CB -0.998 26.708 27.740 -0.056 0.000 2.773 160 C HN 0.706 nan 8.230 nan 0.000 0.692 161 Y N 1.091 121.333 120.300 -0.096 0.000 2.534 161 Y HA 0.689 5.239 4.550 0.000 0.000 0.345 161 Y C -1.044 174.869 175.900 0.022 0.000 1.031 161 Y CA -1.127 56.946 58.100 -0.045 0.000 1.022 161 Y CB 1.673 39.949 38.460 -0.306 0.000 1.292 161 Y HN 0.242 nan 8.280 nan 0.000 0.459 162 M N 6.030 125.260 119.600 -0.617 0.000 2.151 162 M HA 0.323 4.803 4.480 0.000 0.000 0.290 162 M C -1.816 174.041 176.300 -0.737 0.000 0.965 162 M CA -0.697 54.320 55.300 -0.472 0.000 0.930 162 M CB 0.746 33.129 32.600 -0.362 0.000 1.560 162 M HN 0.945 nan 8.290 nan 0.000 0.438 163 H N 3.214 121.950 119.070 -0.557 0.000 2.897 163 H HA 0.172 4.728 4.556 0.000 0.000 0.347 163 H C -0.217 174.858 175.328 -0.422 0.000 1.068 163 H CA 1.416 57.188 56.048 -0.460 0.000 1.426 163 H CB 0.594 29.948 29.762 -0.680 0.000 1.410 163 H HN 0.722 nan 8.280 nan 0.000 0.597 164 H N 3.353 121.867 119.070 -0.927 0.000 2.176 164 H HA 0.175 4.731 4.556 0.000 0.000 0.228 164 H C 0.216 175.201 175.328 -0.572 0.000 0.879 164 H CA 0.804 56.494 56.048 -0.597 0.000 1.027 164 H CB 0.711 30.275 29.762 -0.331 0.000 1.356 164 H HN 0.628 nan 8.280 nan 0.000 0.425 165 M N -0.472 118.893 119.600 -0.393 0.000 3.008 165 M HA 0.425 4.905 4.480 0.000 0.000 0.271 165 M C -1.489 174.908 176.300 0.162 0.000 1.265 165 M CA -0.822 54.425 55.300 -0.089 0.000 0.817 165 M CB 3.371 36.005 32.600 0.056 0.000 1.638 165 M HN -0.173 nan 8.290 nan 0.000 0.479 166 E N 1.157 121.481 120.200 0.206 0.000 2.171 166 E HA 0.571 4.922 4.350 0.000 0.000 0.271 166 E C -1.852 174.758 176.600 0.016 0.000 0.916 166 E CA -0.775 55.739 56.400 0.190 0.000 0.774 166 E CB 1.867 31.713 29.700 0.243 0.000 1.128 166 E HN 0.578 nan 8.360 nan 0.000 0.403 167 L N 5.994 127.166 121.223 -0.086 0.000 2.439 167 L HA 0.240 4.580 4.340 0.000 0.000 0.261 167 L C -1.347 175.486 176.870 -0.061 0.000 1.153 167 L CA -1.622 53.157 54.840 -0.102 0.000 0.808 167 L CB 0.513 42.463 42.059 -0.181 0.000 1.126 167 L HN 0.550 nan 8.230 nan 0.000 0.460 168 P HA -0.158 nan 4.420 nan 0.000 0.221 168 P C 1.044 178.333 177.300 -0.018 0.000 1.145 168 P CA 1.335 64.428 63.100 -0.011 0.000 0.795 168 P CB -0.143 31.560 31.700 0.004 0.000 0.775 169 T N -4.914 109.623 114.554 -0.028 0.000 3.113 169 T HA 0.223 4.574 4.350 0.000 0.000 0.263 169 T C 1.599 176.271 174.700 -0.048 0.000 1.143 169 T CA 0.953 63.037 62.100 -0.025 0.000 1.090 169 T CB -0.872 67.989 68.868 -0.013 0.000 0.922 169 T HN 0.273 nan 8.240 nan 0.000 0.521 170 G N 0.443 109.195 108.800 -0.079 0.000 2.195 170 G HA2 -0.231 3.730 3.960 0.000 0.000 0.224 170 G HA3 -0.231 3.730 3.960 0.000 0.000 0.224 170 G C 0.247 175.001 174.900 -0.243 0.000 0.990 170 G CA 0.194 45.229 45.100 -0.108 0.000 0.639 170 G HN 1.309 nan 8.290 nan 0.000 0.514 171 V N -2.215 117.547 119.914 -0.254 0.000 3.561 171 V HA 0.943 5.063 4.120 0.000 0.000 0.290 171 V C 0.330 176.093 176.094 -0.552 0.000 1.052 171 V CA -0.812 61.291 62.300 -0.327 0.000 0.973 171 V CB 1.045 32.811 31.823 -0.095 0.000 1.243 171 V HN 0.371 nan 8.190 nan 0.000 0.432 172 H N -0.654 118.520 119.070 0.174 0.000 2.747 172 H HA 0.881 5.437 4.556 0.000 0.000 0.371 172 H C -0.259 175.229 175.328 0.267 0.000 1.161 172 H CA 0.151 56.380 56.048 0.300 0.000 1.167 172 H CB 1.846 31.953 29.762 0.575 0.000 1.732 172 H HN 1.123 nan 8.280 nan 0.000 0.544 173 A N 1.264 124.306 122.820 0.370 0.000 2.386 173 A HA 0.845 5.165 4.320 0.000 0.000 0.311 173 A C -0.153 177.697 177.584 0.444 0.000 1.068 173 A CA 0.000 52.244 52.037 0.344 0.000 0.743 173 A CB 1.382 20.357 19.000 -0.042 0.000 1.258 173 A HN 0.868 nan 8.150 nan 0.000 0.429 174 G N -0.577 108.496 108.800 0.455 0.000 2.782 174 G HA2 0.777 4.738 3.960 0.000 0.000 0.304 174 G HA3 0.777 4.738 3.960 0.000 0.000 0.304 174 G C -0.443 174.153 174.900 -0.506 0.000 1.315 174 G CA 0.278 45.259 45.100 -0.198 0.000 0.791 174 G HN 1.517 nan 8.290 nan 0.000 0.519 175 T N -2.093 112.034 114.554 -0.712 0.000 2.831 175 T HA 0.681 5.031 4.350 0.000 0.000 0.287 175 T C -0.752 173.701 174.700 -0.412 0.000 1.070 175 T CA -0.225 61.474 62.100 -0.667 0.000 1.010 175 T CB 1.892 70.259 68.868 -0.835 0.000 1.264 175 T HN 0.712 nan 8.240 nan 0.000 0.532 176 D N 0.128 120.218 120.400 -0.517 0.000 2.506 176 D HA 0.242 4.882 4.640 0.000 0.000 0.272 176 D C 0.899 176.974 176.300 -0.375 0.000 1.214 176 D CA -1.089 52.717 54.000 -0.323 0.000 1.067 176 D CB 0.170 40.763 40.800 -0.344 0.000 1.117 176 D HN 0.293 nan 8.370 nan 0.000 0.578 177 L N -0.315 120.617 121.223 -0.485 0.000 2.713 177 L HA 0.103 4.443 4.340 0.000 0.000 0.245 177 L C 1.034 177.556 176.870 -0.581 0.000 1.169 177 L CA 0.991 55.326 54.840 -0.841 0.000 0.962 177 L CB -1.408 39.519 42.059 -1.886 0.000 1.161 177 L HN 0.618 nan 8.230 nan 0.000 0.427 178 E N -0.816 119.207 120.200 -0.296 0.000 2.539 178 E HA 0.211 4.561 4.350 0.000 0.000 0.215 178 E C 1.376 177.898 176.600 -0.129 0.000 0.965 178 E CA 0.658 56.989 56.400 -0.116 0.000 1.019 178 E CB 0.557 30.223 29.700 -0.058 0.000 1.059 178 E HN 0.350 nan 8.360 nan 0.000 0.496 179 G N 1.330 110.003 108.800 -0.212 0.000 2.175 179 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 179 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 179 G C 0.015 174.768 174.900 -0.245 0.000 0.982 179 G CA 0.253 45.228 45.100 -0.209 0.000 0.641 179 G HN 0.132 nan 8.290 nan 0.000 0.527 180 K N 0.271 120.518 120.400 -0.255 0.000 2.258 180 K HA 0.596 4.916 4.320 0.000 0.000 0.284 180 K C 0.248 176.653 176.600 -0.325 0.000 1.051 180 K CA -0.608 55.549 56.287 -0.216 0.000 0.923 180 K CB 0.437 32.822 32.500 -0.191 0.000 1.046 180 K HN 0.107 nan 8.250 nan 0.000 0.474 181 F N 2.054 121.837 119.950 -0.277 0.000 2.545 181 F HA 0.038 4.565 4.527 0.000 0.000 0.348 181 F C 0.261 175.945 175.800 -0.193 0.000 1.163 181 F CA 0.467 58.339 58.000 -0.213 0.000 1.331 181 F CB 0.402 39.342 39.000 -0.100 0.000 1.138 181 F HN 0.398 nan 8.300 nan 0.000 0.602 182 Y N 1.899 122.356 120.300 0.261 0.000 2.385 182 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 182 Y C 0.557 176.622 175.900 0.275 0.000 0.965 182 Y CA -0.285 57.957 58.100 0.236 0.000 1.180 182 Y CB 0.877 39.556 38.460 0.364 0.000 1.139 182 Y HN 0.772 nan 8.280 nan 0.000 0.502 183 G N 4.768 113.505 108.800 -0.105 0.000 2.663 183 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 183 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 183 G C -2.816 171.675 174.900 -0.682 0.000 1.246 183 G CA -1.319 43.522 45.100 -0.431 0.000 0.795 183 G HN 0.440 nan 8.290 nan 0.000 0.627 184 P HA 0.355 nan 4.420 nan 0.000 0.232 184 P C -0.653 176.149 177.300 -0.830 0.000 1.738 184 P CA 0.284 62.958 63.100 -0.709 0.000 0.948 184 P CB -0.802 30.611 31.700 -0.478 0.000 1.943 185 F N 0.265 120.046 119.950 -0.282 0.000 2.579 185 F HA 0.544 5.071 4.527 0.000 0.000 0.324 185 F C 0.691 175.902 175.800 -0.982 0.000 1.058 185 F CA -1.436 56.263 58.000 -0.502 0.000 0.944 185 F CB 1.523 40.273 39.000 -0.416 0.000 1.245 185 F HN -0.126 nan 8.300 nan 0.000 0.477 186 V N -2.197 117.370 119.914 -0.577 0.000 3.040 186 V HA 0.529 4.649 4.120 0.000 0.000 0.312 186 V C -0.500 175.410 176.094 -0.306 0.000 1.115 186 V CA -0.968 61.002 62.300 -0.550 0.000 0.998 186 V CB 1.943 33.649 31.823 -0.194 0.000 1.042 186 V HN 0.626 nan 8.190 nan 0.000 0.433 187 D N 2.344 122.728 120.400 -0.028 0.000 2.892 187 D HA 0.160 4.800 4.640 0.000 0.000 0.229 187 D C 0.262 176.704 176.300 0.238 0.000 1.124 187 D CA 0.813 54.951 54.000 0.230 0.000 1.060 187 D CB -0.534 40.400 40.800 0.222 0.000 1.182 187 D HN 0.659 nan 8.370 nan 0.000 0.439 188 R N 0.461 121.034 120.500 0.121 0.000 2.535 188 R HA 0.121 4.461 4.340 0.000 0.000 0.274 188 R C -0.957 175.378 176.300 0.059 0.000 1.090 188 R CA -0.640 55.518 56.100 0.096 0.000 0.930 188 R CB 1.031 31.373 30.300 0.070 0.000 1.223 188 R HN -0.065 nan 8.270 nan 0.000 0.441 189 Q N 3.461 123.294 119.800 0.054 0.000 2.409 189 Q HA 0.138 4.479 4.340 0.000 0.000 0.240 189 Q C -0.504 175.513 176.000 0.027 0.000 1.226 189 Q CA 0.351 56.178 55.803 0.040 0.000 0.895 189 Q CB 0.811 29.572 28.738 0.038 0.000 1.491 189 Q HN 0.709 nan 8.270 nan 0.000 0.509 190 T N -2.757 111.812 114.554 0.026 0.000 2.787 190 T HA 0.607 4.957 4.350 0.000 0.000 0.297 190 T C -0.469 174.246 174.700 0.024 0.000 1.221 190 T CA -0.997 61.116 62.100 0.020 0.000 1.006 190 T CB 1.156 70.034 68.868 0.016 0.000 1.328 190 T HN 0.407 nan 8.240 nan 0.000 0.509 191 A N 1.061 123.894 122.820 0.022 0.000 2.545 191 A HA 0.499 4.819 4.320 0.000 0.000 0.253 191 A C 0.203 177.812 177.584 0.042 0.000 1.074 191 A CA 0.294 52.347 52.037 0.028 0.000 0.760 191 A CB -0.645 18.368 19.000 0.022 0.000 1.005 191 A HN 0.716 nan 8.150 nan 0.000 0.506 192 Q N -0.169 119.665 119.800 0.056 0.000 2.482 192 Q HA 0.707 5.047 4.340 0.000 0.000 0.286 192 Q C -1.219 174.850 176.000 0.116 0.000 1.007 192 Q CA -0.424 55.442 55.803 0.105 0.000 0.801 192 Q CB 2.608 31.425 28.738 0.132 0.000 1.455 192 Q HN 1.474 nan 8.270 nan 0.000 0.398 193 A N 0.424 123.369 122.820 0.210 0.000 2.572 193 A HA 0.694 5.014 4.320 0.000 0.000 0.303 193 A C -1.434 176.354 177.584 0.340 0.000 1.059 193 A CA -0.106 52.051 52.037 0.201 0.000 0.788 193 A CB 0.636 19.701 19.000 0.108 0.000 1.282 193 A HN 0.743 nan 8.150 nan 0.000 0.397 194 A N 1.197 124.271 122.820 0.425 0.000 2.366 194 A HA 0.686 5.006 4.320 0.000 0.000 0.250 194 A C 1.139 178.850 177.584 0.211 0.000 1.099 194 A CA 0.468 52.777 52.037 0.453 0.000 0.794 194 A CB -0.163 19.165 19.000 0.547 0.000 1.056 194 A HN 2.397 nan 8.150 nan 0.000 0.499 195 G N -0.594 108.300 108.800 0.157 0.000 2.647 195 G HA2 0.409 4.370 3.960 0.000 0.000 0.271 195 G HA3 0.409 4.370 3.960 0.000 0.000 0.271 195 G C 0.206 175.159 174.900 0.089 0.000 1.300 195 G CA 0.185 45.343 45.100 0.098 0.000 0.997 195 G HN 0.801 nan 8.290 nan 0.000 0.533 196 T N 0.483 115.073 114.554 0.061 0.000 2.916 196 T HA 0.223 4.573 4.350 0.000 0.000 0.303 196 T C 0.136 174.861 174.700 0.042 0.000 1.025 196 T CA 0.212 62.339 62.100 0.046 0.000 1.142 196 T CB 1.090 69.977 68.868 0.032 0.000 0.947 196 T HN 0.504 nan 8.240 nan 0.000 0.544 197 D N 1.222 121.641 120.400 0.031 0.000 2.340 197 D HA 0.542 5.182 4.640 0.000 0.000 0.251 197 D C 0.127 176.422 176.300 -0.008 0.000 1.080 197 D CA -0.224 53.783 54.000 0.012 0.000 0.971 197 D CB 1.013 41.816 40.800 0.004 0.000 1.137 197 D HN 0.634 nan 8.370 nan 0.000 0.475 198 T N -2.100 112.433 114.554 -0.035 0.000 2.864 198 T HA 0.521 4.871 4.350 0.000 0.000 0.299 198 T C -0.306 174.311 174.700 -0.138 0.000 1.166 198 T CA -0.895 61.171 62.100 -0.056 0.000 1.007 198 T CB 1.088 69.941 68.868 -0.025 0.000 1.219 198 T HN 0.186 nan 8.240 nan 0.000 0.506 199 T N 1.611 116.010 114.554 -0.258 0.000 2.897 199 T HA 0.428 4.778 4.350 0.000 0.000 0.294 199 T C 0.372 174.842 174.700 -0.383 0.000 1.004 199 T CA -0.417 61.402 62.100 -0.469 0.000 1.106 199 T CB 0.003 68.215 68.868 -1.094 0.000 0.949 199 T HN 0.504 nan 8.240 nan 0.000 0.520 200 I N 3.744 124.140 120.570 -0.289 0.000 2.311 200 I HA 0.060 4.231 4.170 0.000 0.000 0.297 200 I C 1.719 177.760 176.117 -0.128 0.000 1.131 200 I CA -0.189 61.009 61.300 -0.171 0.000 1.289 200 I CB 0.278 38.198 38.000 -0.134 0.000 1.446 200 I HN 0.742 nan 8.210 nan 0.000 0.524 201 T N 4.913 119.447 114.554 -0.033 0.000 2.720 201 T HA -0.210 4.140 4.350 0.000 0.000 0.268 201 T C 1.844 176.602 174.700 0.098 0.000 1.037 201 T CA 1.254 63.450 62.100 0.160 0.000 1.144 201 T CB -0.099 68.971 68.868 0.338 0.000 0.864 201 T HN 0.502 nan 8.240 nan 0.000 0.444 202 L N 2.056 123.252 121.223 -0.044 0.000 2.012 202 L HA -0.120 4.220 4.340 0.000 0.000 0.210 202 L C 1.869 178.759 176.870 0.033 0.000 1.073 202 L CA 1.817 56.613 54.840 -0.073 0.000 0.748 202 L CB -0.985 40.912 42.059 -0.271 0.000 0.891 202 L HN 0.101 nan 8.230 nan 0.000 0.431 203 N N -0.671 118.046 118.700 0.027 0.000 2.084 203 N HA -0.143 4.597 4.740 0.000 0.000 0.190 203 N C 1.900 177.504 175.510 0.157 0.000 1.030 203 N CA 1.705 54.811 53.050 0.092 0.000 0.849 203 N CB -0.715 37.795 38.487 0.038 0.000 1.012 203 N HN 0.261 nan 8.380 nan 0.000 0.423 204 V N 1.412 121.396 119.914 0.117 0.000 2.324 204 V HA -0.211 3.910 4.120 0.000 0.000 0.250 204 V C 2.214 178.448 176.094 0.234 0.000 1.060 204 V CA 1.360 63.770 62.300 0.183 0.000 1.042 204 V CB -0.630 31.320 31.823 0.212 0.000 0.650 204 V HN 0.260 nan 8.190 nan 0.000 0.450 205 L N -0.022 121.309 121.223 0.181 0.000 2.093 205 L HA -0.107 4.233 4.340 0.000 0.000 0.208 205 L C 2.689 179.720 176.870 0.268 0.000 1.085 205 L CA 1.412 56.346 54.840 0.156 0.000 0.755 205 L CB -0.786 41.361 42.059 0.147 0.000 0.904 205 L HN 0.339 nan 8.230 nan 0.000 0.435 206 A N -0.663 122.315 122.820 0.263 0.000 1.930 206 A HA -0.252 4.068 4.320 0.000 0.000 0.217 206 A C 2.001 179.709 177.584 0.208 0.000 1.175 206 A CA 1.329 53.521 52.037 0.259 0.000 0.627 206 A CB -0.920 18.206 19.000 0.210 0.000 0.815 206 A HN 0.590 nan 8.150 nan 0.000 0.443 207 W N 0.735 122.020 121.300 -0.025 0.000 2.354 207 W HA -0.155 4.505 4.660 0.000 0.000 0.315 207 W C 1.805 178.151 176.519 -0.289 0.000 1.206 207 W CA 1.929 59.153 57.345 -0.201 0.000 1.290 207 W CB -0.569 28.831 29.460 -0.100 0.000 1.152 207 W HN 0.245 nan 8.180 nan 0.000 0.489 208 L N -0.577 120.534 121.223 -0.188 0.000 2.081 208 L HA -0.297 4.043 4.340 0.000 0.000 0.212 208 L C 2.355 179.025 176.870 -0.334 0.000 1.080 208 L CA 1.460 55.986 54.840 -0.523 0.000 0.754 208 L CB -1.088 40.681 42.059 -0.484 0.000 0.893 208 L HN 0.027 nan 8.230 nan 0.000 0.433 209 Y N -0.284 119.921 120.300 -0.159 0.000 2.242 209 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 209 Y C 2.582 178.355 175.900 -0.211 0.000 1.137 209 Y CA 1.115 59.143 58.100 -0.119 0.000 1.181 209 Y CB -0.566 37.850 38.460 -0.073 0.000 0.989 209 Y HN 0.127 nan 8.280 nan 0.000 0.527 210 A N -0.124 122.564 122.820 -0.219 0.000 1.902 210 A HA -0.163 4.157 4.320 0.000 0.000 0.217 210 A C 2.453 179.739 177.584 -0.496 0.000 1.181 210 A CA 1.878 53.636 52.037 -0.466 0.000 0.623 210 A CB -1.251 17.139 19.000 -1.016 0.000 0.818 210 A HN 0.404 nan 8.150 nan 0.000 0.443 211 A N -0.592 121.888 122.820 -0.567 0.000 1.877 211 A HA -0.008 4.312 4.320 0.000 0.000 0.216 211 A C 2.254 179.731 177.584 -0.177 0.000 1.186 211 A CA 1.821 53.619 52.037 -0.398 0.000 0.620 211 A CB -1.015 17.745 19.000 -0.399 0.000 0.822 211 A HN 0.386 nan 8.150 nan 0.000 0.443 212 V N 0.616 120.466 119.914 -0.107 0.000 2.255 212 V HA -0.254 3.867 4.120 0.000 0.000 0.247 212 V C 2.425 178.459 176.094 -0.101 0.000 1.051 212 V CA 1.883 64.104 62.300 -0.131 0.000 1.018 212 V CB -0.676 31.065 31.823 -0.136 0.000 0.641 212 V HN 0.693 nan 8.190 nan 0.000 0.445 213 I N 0.616 121.145 120.570 -0.069 0.000 2.454 213 I HA -0.189 3.981 4.170 0.000 0.000 0.254 213 I C 1.675 177.752 176.117 -0.066 0.000 1.156 213 I CA 1.810 63.081 61.300 -0.048 0.000 1.433 213 I CB -0.736 37.249 38.000 -0.026 0.000 1.082 213 I HN 0.393 nan 8.210 nan 0.000 0.432 214 N N 1.193 119.831 118.700 -0.103 0.000 2.362 214 N HA 0.068 4.808 4.740 0.000 0.000 0.204 214 N C 1.343 176.809 175.510 -0.074 0.000 1.166 214 N CA 0.869 53.867 53.050 -0.086 0.000 0.831 214 N CB 0.478 38.894 38.487 -0.119 0.000 1.008 214 N HN 0.670 nan 8.380 nan 0.000 0.472 215 G N 0.317 109.070 108.800 -0.079 0.000 2.308 215 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 215 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 215 G C 0.045 174.894 174.900 -0.086 0.000 1.032 215 G CA -0.189 44.869 45.100 -0.070 0.000 0.623 215 G HN 0.394 nan 8.290 nan 0.000 0.506 216 D N 0.665 121.014 120.400 -0.086 0.000 2.424 216 D HA 0.470 5.110 4.640 0.000 0.000 0.244 216 D C 1.196 177.328 176.300 -0.279 0.000 1.134 216 D CA 0.309 54.265 54.000 -0.073 0.000 0.881 216 D CB 0.706 41.522 40.800 0.026 0.000 1.191 216 D HN 0.501 nan 8.370 nan 0.000 0.445 217 R N 4.008 124.274 120.500 -0.390 0.000 2.468 217 R HA 0.024 4.364 4.340 0.000 0.000 0.352 217 R C 1.679 177.560 176.300 -0.697 0.000 0.858 217 R CA -0.423 55.263 56.100 -0.690 0.000 1.108 217 R CB -0.229 29.849 30.300 -0.369 0.000 1.741 217 R HN 0.633 nan 8.270 nan 0.000 0.504 218 W N 1.405 122.414 121.300 -0.485 0.000 2.342 218 W HA -0.192 4.468 4.660 0.000 0.000 0.297 218 W C 0.622 176.989 176.519 -0.254 0.000 1.213 218 W CA 0.852 58.031 57.345 -0.277 0.000 1.251 218 W CB -0.829 28.570 29.460 -0.101 0.000 1.136 218 W HN 0.102 nan 8.180 nan 0.000 0.526 219 F N 0.982 120.298 119.950 -1.056 0.000 2.604 219 F HA 0.293 4.820 4.527 0.000 0.000 0.298 219 F C 1.075 176.605 175.800 -0.450 0.000 1.131 219 F CA -0.388 56.951 58.000 -1.103 0.000 1.457 219 F CB -1.466 36.629 39.000 -1.509 0.000 1.095 219 F HN -0.320 nan 8.300 nan 0.000 0.574 220 L N 2.179 123.057 121.223 -0.575 0.000 2.464 220 L HA 0.208 4.548 4.340 0.000 0.000 0.264 220 L C -0.203 176.569 176.870 -0.163 0.000 1.199 220 L CA -0.399 54.257 54.840 -0.306 0.000 0.818 220 L CB 0.442 42.276 42.059 -0.374 0.000 1.102 220 L HN 0.379 nan 8.230 nan 0.000 0.473 221 N N -0.486 118.148 118.700 -0.110 0.000 2.972 221 N HA 0.293 5.033 4.740 0.000 0.000 0.262 221 N C -0.185 175.253 175.510 -0.120 0.000 1.478 221 N CA -1.101 51.872 53.050 -0.128 0.000 0.841 221 N CB 0.852 39.264 38.487 -0.125 0.000 1.512 221 N HN 0.498 nan 8.380 nan 0.000 0.548 222 R N -0.522 119.858 120.500 -0.200 0.000 2.276 222 R HA 0.278 4.618 4.340 0.000 0.000 0.196 222 R C -0.254 176.033 176.300 -0.022 0.000 0.961 222 R CA -0.351 55.674 56.100 -0.125 0.000 1.024 222 R CB -0.412 29.796 30.300 -0.153 0.000 0.940 222 R HN 0.407 nan 8.270 nan 0.000 0.480 223 F N 1.452 121.398 119.950 -0.007 0.000 2.640 223 F HA -0.063 4.464 4.527 0.000 0.000 0.329 223 F C 1.136 176.937 175.800 0.002 0.000 1.224 223 F CA 0.664 58.665 58.000 0.002 0.000 1.373 223 F CB 0.551 39.556 39.000 0.008 0.000 1.129 223 F HN 0.007 nan 8.300 nan 0.000 0.610 224 T N -0.255 114.446 114.554 0.245 0.000 2.883 224 T HA 0.541 4.892 4.350 0.000 0.000 0.296 224 T C -1.065 173.681 174.700 0.077 0.000 1.117 224 T CA -0.386 61.786 62.100 0.121 0.000 1.006 224 T CB 1.884 70.807 68.868 0.092 0.000 1.191 224 T HN 0.735 nan 8.240 nan 0.000 0.508 225 T N 1.052 115.644 114.554 0.064 0.000 2.977 225 T HA 0.578 4.928 4.350 0.000 0.000 0.345 225 T C -0.685 174.057 174.700 0.070 0.000 1.562 225 T CA -0.191 61.949 62.100 0.066 0.000 1.090 225 T CB 1.197 70.126 68.868 0.101 0.000 1.383 225 T HN 1.038 nan 8.240 nan 0.000 0.484 226 T N 1.924 116.524 114.554 0.076 0.000 2.912 226 T HA 0.504 4.855 4.350 0.000 0.000 0.280 226 T C 1.413 176.183 174.700 0.117 0.000 0.989 226 T CA -0.782 61.362 62.100 0.074 0.000 0.995 226 T CB 0.972 69.875 68.868 0.058 0.000 1.077 226 T HN 0.424 nan 8.240 nan 0.000 0.531 227 L N 1.219 122.506 121.223 0.106 0.000 2.042 227 L HA -0.023 4.318 4.340 0.000 0.000 0.210 227 L C 2.040 179.019 176.870 0.182 0.000 1.076 227 L CA 1.883 56.813 54.840 0.152 0.000 0.749 227 L CB -1.610 40.513 42.059 0.105 0.000 0.893 227 L HN 0.699 nan 8.230 nan 0.000 0.432 228 N N -0.089 118.678 118.700 0.112 0.000 2.058 228 N HA -0.169 4.572 4.740 0.000 0.000 0.191 228 N C 1.552 177.103 175.510 0.068 0.000 1.037 228 N CA 1.527 54.626 53.050 0.081 0.000 0.848 228 N CB -0.375 38.142 38.487 0.051 0.000 1.021 228 N HN 0.356 nan 8.380 nan 0.000 0.422 229 D N -0.471 119.972 120.400 0.071 0.000 2.178 229 D HA -0.128 4.513 4.640 0.000 0.000 0.201 229 D C 1.621 177.949 176.300 0.047 0.000 0.980 229 D CA 0.456 54.482 54.000 0.044 0.000 0.842 229 D CB -0.288 40.536 40.800 0.039 0.000 0.948 229 D HN 0.225 nan 8.370 nan 0.000 0.472 230 F N 1.599 121.555 119.950 0.009 0.000 2.146 230 F HA -0.128 4.399 4.527 0.000 0.000 0.298 230 F C 1.856 177.671 175.800 0.026 0.000 1.096 230 F CA 1.111 59.117 58.000 0.010 0.000 1.275 230 F CB -0.244 38.770 39.000 0.023 0.000 1.008 230 F HN -0.149 nan 8.300 nan 0.000 0.480 231 N N 0.932 119.544 118.700 -0.147 0.000 2.188 231 N HA -0.138 4.602 4.740 0.000 0.000 0.184 231 N C 2.079 177.480 175.510 -0.182 0.000 1.018 231 N CA 1.458 54.392 53.050 -0.193 0.000 0.858 231 N CB -0.542 37.963 38.487 0.031 0.000 0.989 231 N HN 0.372 nan 8.380 nan 0.000 0.426 232 L N 0.324 121.481 121.223 -0.110 0.000 2.131 232 L HA -0.130 4.210 4.340 0.000 0.000 0.210 232 L C 2.122 178.932 176.870 -0.101 0.000 1.092 232 L CA 0.698 55.491 54.840 -0.078 0.000 0.759 232 L CB -0.233 41.800 42.059 -0.043 0.000 0.903 232 L HN -0.016 nan 8.230 nan 0.000 0.435 233 V N -0.360 119.459 119.914 -0.159 0.000 2.273 233 V HA -0.189 3.931 4.120 0.000 0.000 0.242 233 V C 2.718 178.741 176.094 -0.118 0.000 1.035 233 V CA 1.594 63.827 62.300 -0.113 0.000 1.013 233 V CB -0.893 30.839 31.823 -0.152 0.000 0.652 233 V HN 0.436 nan 8.190 nan 0.000 0.452 234 A N -0.169 122.408 122.820 -0.405 0.000 1.927 234 A HA -0.322 3.998 4.320 0.000 0.000 0.220 234 A C 2.243 179.798 177.584 -0.048 0.000 1.185 234 A CA 2.653 54.478 52.037 -0.353 0.000 0.639 234 A CB -0.650 17.969 19.000 -0.636 0.000 0.820 234 A HN 0.528 nan 8.150 nan 0.000 0.451 235 M N -1.170 118.391 119.600 -0.066 0.000 2.213 235 M HA -0.173 4.307 4.480 0.000 0.000 0.263 235 M C 2.100 178.393 176.300 -0.010 0.000 1.062 235 M CA 1.650 56.948 55.300 -0.003 0.000 1.105 235 M CB -0.315 32.272 32.600 -0.021 0.000 1.385 235 M HN 0.355 nan 8.290 nan 0.000 0.417 236 K N -0.429 119.942 120.400 -0.049 0.000 2.097 236 K HA -0.138 4.183 4.320 0.000 0.000 0.205 236 K C 0.930 177.366 176.600 -0.275 0.000 1.050 236 K CA 1.232 57.417 56.287 -0.169 0.000 0.938 236 K CB 0.015 32.372 32.500 -0.237 0.000 0.718 236 K HN 0.328 nan 8.250 nan 0.000 0.442 237 Y N 0.345 120.623 120.300 -0.035 0.000 2.495 237 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 237 Y C 0.052 176.054 175.900 0.171 0.000 1.186 237 Y CA -0.238 57.877 58.100 0.025 0.000 1.266 237 Y CB -0.166 38.245 38.460 -0.081 0.000 1.101 237 Y HN 0.134 nan 8.280 nan 0.000 0.517 238 N N -1.385 117.434 118.700 0.199 0.000 2.818 238 N HA -0.252 4.488 4.740 0.000 0.000 0.250 238 N C -1.193 174.458 175.510 0.236 0.000 1.108 238 N CA 0.232 53.385 53.050 0.172 0.000 0.745 238 N CB -1.363 37.193 38.487 0.114 0.000 1.104 238 N HN 0.219 nan 8.380 nan 0.000 0.557 239 Y N 1.032 121.356 120.300 0.040 0.000 2.320 239 Y HA 0.301 4.851 4.550 0.000 0.000 0.324 239 Y C 1.076 176.997 175.900 0.035 0.000 1.190 239 Y CA -0.691 57.432 58.100 0.038 0.000 1.215 239 Y CB 0.652 39.138 38.460 0.043 0.000 1.221 239 Y HN -0.009 nan 8.280 nan 0.000 0.486 240 E N 3.967 124.244 120.200 0.128 0.000 2.414 240 E HA 0.078 4.428 4.350 0.000 0.000 0.263 240 E C -2.344 174.366 176.600 0.184 0.000 1.000 240 E CA -1.486 54.984 56.400 0.118 0.000 0.914 240 E CB 0.267 30.013 29.700 0.076 0.000 0.948 240 E HN 0.331 nan 8.360 nan 0.000 0.444 241 P HA 0.017 nan 4.420 nan 0.000 0.269 241 P C -0.480 176.988 177.300 0.280 0.000 1.209 241 P CA -0.227 62.977 63.100 0.175 0.000 0.776 241 P CB 0.426 32.196 31.700 0.117 0.000 0.876 242 L N 3.696 125.128 121.223 0.349 0.000 2.272 242 L HA 0.418 4.758 4.340 0.000 0.000 0.289 242 L C 0.382 177.395 176.870 0.240 0.000 1.032 242 L CA 0.125 55.225 54.840 0.434 0.000 0.810 242 L CB 0.606 42.949 42.059 0.475 0.000 1.205 242 L HN 0.422 nan 8.230 nan 0.000 0.422 243 T N 0.636 115.220 114.554 0.051 0.000 2.881 243 T HA 0.237 4.587 4.350 0.000 0.000 0.278 243 T C 0.736 175.388 174.700 -0.080 0.000 0.982 243 T CA -0.370 61.654 62.100 -0.126 0.000 0.989 243 T CB 1.260 69.918 68.868 -0.350 0.000 1.058 243 T HN 0.583 nan 8.240 nan 0.000 0.529 244 Q N 0.311 120.080 119.800 -0.051 0.000 2.181 244 Q HA -0.132 4.209 4.340 0.000 0.000 0.205 244 Q C 1.538 177.524 176.000 -0.023 0.000 0.980 244 Q CA 2.010 57.804 55.803 -0.015 0.000 0.862 244 Q CB -0.899 27.833 28.738 -0.009 0.000 0.905 244 Q HN 0.835 nan 8.270 nan 0.000 0.429 245 D N -1.228 119.121 120.400 -0.086 0.000 2.178 245 D HA -0.142 4.498 4.640 0.000 0.000 0.201 245 D C 1.377 177.704 176.300 0.046 0.000 0.980 245 D CA 1.023 54.992 54.000 -0.052 0.000 0.842 245 D CB -0.010 40.731 40.800 -0.097 0.000 0.948 245 D HN 0.431 nan 8.370 nan 0.000 0.472 246 H N -0.756 118.341 119.070 0.045 0.000 2.395 246 H HA -0.019 4.537 4.556 0.000 0.000 0.299 246 H C 2.366 177.715 175.328 0.036 0.000 1.070 246 H CA 1.209 57.287 56.048 0.050 0.000 1.356 246 H CB -0.777 29.027 29.762 0.070 0.000 1.401 246 H HN 0.170 nan 8.280 nan 0.000 0.524 247 V N 0.128 120.130 119.914 0.145 0.000 2.548 247 V HA -0.122 3.998 4.120 0.000 0.000 0.249 247 V C 1.668 177.789 176.094 0.045 0.000 1.055 247 V CA 1.991 64.337 62.300 0.077 0.000 1.065 247 V CB -0.114 31.738 31.823 0.048 0.000 0.681 247 V HN 0.097 nan 8.190 nan 0.000 0.462 248 D N 0.591 121.017 120.400 0.043 0.000 2.178 248 D HA -0.039 4.601 4.640 0.000 0.000 0.202 248 D C 2.103 178.418 176.300 0.024 0.000 0.974 248 D CA 1.842 55.857 54.000 0.024 0.000 0.841 248 D CB -0.078 40.734 40.800 0.021 0.000 0.953 248 D HN 0.546 nan 8.370 nan 0.000 0.478 249 I N 0.500 121.100 120.570 0.050 0.000 2.439 249 I HA -0.164 4.006 4.170 0.000 0.000 0.251 249 I C 1.810 177.935 176.117 0.012 0.000 1.139 249 I CA 0.544 61.873 61.300 0.048 0.000 1.438 249 I CB 0.050 38.105 38.000 0.092 0.000 1.085 249 I HN -0.086 nan 8.210 nan 0.000 0.427 250 L N 0.459 121.678 121.223 -0.006 0.000 2.645 250 L HA 0.107 4.447 4.340 0.000 0.000 0.235 250 L C 2.290 179.063 176.870 -0.163 0.000 1.150 250 L CA 0.022 54.803 54.840 -0.098 0.000 0.911 250 L CB -0.638 41.382 42.059 -0.066 0.000 1.077 250 L HN 0.217 nan 8.230 nan 0.000 0.438 251 G N 1.492 110.243 108.800 -0.081 0.000 2.480 251 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 251 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 251 G C -0.658 174.182 174.900 -0.100 0.000 1.200 251 G CA 0.646 45.701 45.100 -0.075 0.000 0.782 251 G HN 0.306 nan 8.290 nan 0.000 0.554 252 P HA -0.099 nan 4.420 nan 0.000 0.214 252 P C 2.029 179.253 177.300 -0.126 0.000 1.163 252 P CA 0.842 63.901 63.100 -0.068 0.000 0.889 252 P CB -0.202 31.482 31.700 -0.028 0.000 0.790 253 L N -1.361 119.732 121.223 -0.216 0.000 2.265 253 L HA -0.159 4.181 4.340 0.000 0.000 0.215 253 L C 2.543 179.103 176.870 -0.518 0.000 1.117 253 L CA 1.272 55.891 54.840 -0.368 0.000 0.782 253 L CB -0.749 40.981 42.059 -0.549 0.000 0.914 253 L HN 0.072 nan 8.230 nan 0.000 0.441 254 S N -0.695 114.748 115.700 -0.428 0.000 2.348 254 S HA -0.079 4.391 4.470 0.000 0.000 0.219 254 S C 2.179 176.739 174.600 -0.066 0.000 1.033 254 S CA 0.995 59.056 58.200 -0.231 0.000 0.974 254 S CB -0.051 63.072 63.200 -0.130 0.000 0.868 254 S HN 0.445 nan 8.310 nan 0.000 0.459 255 A N 1.216 123.995 122.820 -0.068 0.000 1.859 255 A HA -0.140 4.180 4.320 0.000 0.000 0.217 255 A C 1.396 178.969 177.584 -0.018 0.000 1.198 255 A CA 1.364 53.383 52.037 -0.030 0.000 0.629 255 A CB -0.986 17.997 19.000 -0.029 0.000 0.830 255 A HN 0.700 nan 8.150 nan 0.000 0.446 256 Q N -1.011 118.770 119.800 -0.031 0.000 2.392 256 Q HA 0.275 4.616 4.340 0.000 0.000 0.262 256 Q C 1.080 177.088 176.000 0.014 0.000 1.003 256 Q CA 1.399 57.194 55.803 -0.013 0.000 0.888 256 Q CB 0.331 29.057 28.738 -0.021 0.000 1.260 256 Q HN 1.056 nan 8.270 nan 0.000 0.435 257 T N -0.633 113.937 114.554 0.026 0.000 10.012 257 T HA -0.267 4.083 4.350 0.000 0.000 0.364 257 T C 0.919 175.648 174.700 0.049 0.000 1.801 257 T CA 1.613 63.744 62.100 0.051 0.000 2.812 257 T CB -2.423 66.532 68.868 0.144 0.000 2.543 257 T HN 1.992 nan 8.240 nan 0.000 1.030 258 G N 1.644 110.471 108.800 0.046 0.000 2.356 258 G HA2 -0.172 3.789 3.960 0.000 0.000 0.296 258 G HA3 -0.172 3.789 3.960 0.000 0.000 0.296 258 G C -0.040 174.890 174.900 0.051 0.000 1.022 258 G CA 0.523 45.644 45.100 0.035 0.000 0.961 258 G HN 1.265 nan 8.290 nan 0.000 0.510 259 I N 0.472 121.115 120.570 0.122 0.000 2.418 259 I HA 0.557 4.727 4.170 0.000 0.000 0.287 259 I C 0.778 176.994 176.117 0.165 0.000 1.008 259 I CA -0.917 60.449 61.300 0.110 0.000 1.104 259 I CB 1.837 39.874 38.000 0.062 0.000 1.264 259 I HN 0.298 nan 8.210 nan 0.000 0.438 260 A N 5.511 128.382 122.820 0.085 0.000 2.511 260 A HA 0.228 4.549 4.320 0.000 0.000 0.242 260 A C 1.318 178.965 177.584 0.106 0.000 1.069 260 A CA -0.249 51.835 52.037 0.078 0.000 0.763 260 A CB 0.477 19.500 19.000 0.038 0.000 1.001 260 A HN 0.663 nan 8.150 nan 0.000 0.498 261 V N 3.410 123.394 119.914 0.117 0.000 2.278 261 V HA -0.311 3.809 4.120 0.000 0.000 0.251 261 V C 2.424 178.516 176.094 -0.002 0.000 1.062 261 V CA 2.450 64.817 62.300 0.111 0.000 1.038 261 V CB -1.064 30.799 31.823 0.065 0.000 0.646 261 V HN 0.852 nan 8.190 nan 0.000 0.447 262 L N -0.368 120.846 121.223 -0.015 0.000 2.131 262 L HA -0.190 4.150 4.340 0.000 0.000 0.210 262 L C 2.377 179.222 176.870 -0.040 0.000 1.092 262 L CA 1.493 56.305 54.840 -0.047 0.000 0.759 262 L CB -0.676 41.380 42.059 -0.004 0.000 0.903 262 L HN 0.387 nan 8.230 nan 0.000 0.435 263 D N -0.430 119.962 120.400 -0.013 0.000 2.144 263 D HA -0.188 4.452 4.640 0.000 0.000 0.200 263 D C 2.098 178.371 176.300 -0.046 0.000 0.978 263 D CA 1.104 55.098 54.000 -0.010 0.000 0.833 263 D CB 0.062 40.858 40.800 -0.006 0.000 0.961 263 D HN 0.175 nan 8.370 nan 0.000 0.470 264 M N 0.425 119.977 119.600 -0.080 0.000 2.159 264 M HA -0.117 4.363 4.480 0.000 0.000 0.263 264 M C 2.082 178.292 176.300 -0.151 0.000 1.063 264 M CA 1.155 56.362 55.300 -0.155 0.000 1.110 264 M CB -0.527 31.923 32.600 -0.250 0.000 1.374 264 M HN 0.002 nan 8.290 nan 0.000 0.411 265 C N -0.238 118.934 119.300 -0.214 0.000 2.422 265 C HA -0.030 4.431 4.460 0.000 0.000 0.279 265 C C 2.847 177.795 174.990 -0.070 0.000 1.305 265 C CA 0.855 59.631 59.018 -0.402 0.000 1.757 265 C CB -1.808 25.479 27.740 -0.756 0.000 1.962 265 C HN 0.703 nan 8.230 nan 0.000 0.499 266 A N 0.391 123.207 122.820 -0.007 0.000 1.972 266 A HA 0.087 4.407 4.320 0.000 0.000 0.219 266 A C 2.328 179.970 177.584 0.097 0.000 1.169 266 A CA 1.959 54.046 52.037 0.084 0.000 0.635 266 A CB -0.672 18.392 19.000 0.107 0.000 0.810 266 A HN 0.564 nan 8.150 nan 0.000 0.446 267 A N -0.482 122.364 122.820 0.044 0.000 1.897 267 A HA 0.044 4.364 4.320 0.000 0.000 0.215 267 A C 2.174 179.768 177.584 0.015 0.000 1.181 267 A CA 1.279 53.342 52.037 0.044 0.000 0.620 267 A CB -0.556 18.466 19.000 0.038 0.000 0.821 267 A HN 0.500 nan 8.150 nan 0.000 0.443 268 L N -0.463 120.758 121.223 -0.004 0.000 2.046 268 L HA -0.204 4.136 4.340 0.000 0.000 0.208 268 L C 2.601 179.463 176.870 -0.014 0.000 1.077 268 L CA 2.171 57.005 54.840 -0.009 0.000 0.747 268 L CB -0.325 41.771 42.059 0.063 0.000 0.896 268 L HN 0.508 nan 8.230 nan 0.000 0.432 269 K N 0.091 120.539 120.400 0.080 0.000 2.044 269 K HA -0.310 4.010 4.320 0.000 0.000 0.210 269 K C 1.992 178.545 176.600 -0.078 0.000 1.049 269 K CA 2.203 58.491 56.287 0.001 0.000 0.927 269 K CB -0.158 32.395 32.500 0.088 0.000 0.713 269 K HN 0.409 nan 8.250 nan 0.000 0.443 270 E N 0.554 120.756 120.200 0.003 0.000 2.077 270 E HA -0.194 4.156 4.350 0.000 0.000 0.193 270 E C 2.167 178.763 176.600 -0.007 0.000 0.989 270 E CA 0.986 57.409 56.400 0.037 0.000 0.800 270 E CB -0.057 29.739 29.700 0.160 0.000 0.746 270 E HN 0.332 nan 8.360 nan 0.000 0.452 271 L N 0.596 121.801 121.223 -0.030 0.000 2.012 271 L HA -0.222 4.118 4.340 0.000 0.000 0.210 271 L C 2.663 179.444 176.870 -0.149 0.000 1.073 271 L CA 1.020 55.836 54.840 -0.040 0.000 0.748 271 L CB -0.409 41.610 42.059 -0.066 0.000 0.891 271 L HN 0.286 nan 8.230 nan 0.000 0.431 272 L N -0.681 120.346 121.223 -0.326 0.000 2.127 272 L HA -0.260 4.080 4.340 0.000 0.000 0.211 272 L C 2.416 178.842 176.870 -0.739 0.000 1.089 272 L CA 1.382 55.808 54.840 -0.689 0.000 0.757 272 L CB -0.390 41.022 42.059 -1.079 0.000 0.899 272 L HN 0.423 nan 8.230 nan 0.000 0.434 273 Q N -0.806 118.754 119.800 -0.399 0.000 2.392 273 Q HA 0.044 4.384 4.340 0.000 0.000 0.203 273 Q C 0.433 176.427 176.000 -0.010 0.000 0.917 273 Q CA 0.347 56.067 55.803 -0.138 0.000 0.939 273 Q CB 0.350 29.060 28.738 -0.046 0.000 1.063 273 Q HN 0.474 nan 8.270 nan 0.000 0.516 274 N N -0.036 118.661 118.700 -0.005 0.000 2.307 274 N HA 0.140 4.880 4.740 0.000 0.000 0.248 274 N C 0.258 175.810 175.510 0.070 0.000 1.322 274 N CA 0.668 53.750 53.050 0.054 0.000 0.861 274 N CB 1.499 40.038 38.487 0.087 0.000 1.303 274 N HN 0.203 nan 8.380 nan 0.000 0.498 275 G N 1.754 110.586 108.800 0.052 0.000 2.606 275 G HA2 -0.322 3.638 3.960 0.000 0.000 0.285 275 G HA3 -0.322 3.638 3.960 0.000 0.000 0.285 275 G C 0.543 175.525 174.900 0.136 0.000 1.311 275 G CA 0.424 45.571 45.100 0.078 0.000 0.922 275 G HN 0.280 nan 8.290 nan 0.000 0.559 276 M N 0.082 119.770 119.600 0.146 0.000 2.313 276 M HA 0.233 4.713 4.480 0.000 0.000 0.273 276 M C 0.857 177.186 176.300 0.049 0.000 1.049 276 M CA 0.119 55.546 55.300 0.212 0.000 1.004 276 M CB 0.193 32.951 32.600 0.263 0.000 1.461 276 M HN 0.578 nan 8.290 nan 0.000 0.514 277 N N 2.148 120.867 118.700 0.033 0.000 2.699 277 N HA -0.200 4.540 4.740 0.000 0.000 0.256 277 N C 0.769 176.238 175.510 -0.069 0.000 0.993 277 N CA 1.290 54.330 53.050 -0.017 0.000 0.759 277 N CB -1.406 37.067 38.487 -0.023 0.000 0.906 277 N HN 0.743 nan 8.380 nan 0.000 0.541 278 G N -2.241 106.531 108.800 -0.047 0.000 2.217 278 G HA2 -0.345 3.616 3.960 0.000 0.000 0.246 278 G HA3 -0.345 3.616 3.960 0.000 0.000 0.246 278 G C 0.297 175.136 174.900 -0.102 0.000 0.990 278 G CA 0.288 45.349 45.100 -0.065 0.000 0.627 278 G HN 0.436 nan 8.290 nan 0.000 0.522 279 R N 1.171 121.568 120.500 -0.172 0.000 2.560 279 R HA 0.588 4.928 4.340 0.000 0.000 0.270 279 R C 0.445 176.755 176.300 0.017 0.000 1.074 279 R CA 0.700 56.646 56.100 -0.256 0.000 1.140 279 R CB 0.731 30.537 30.300 -0.824 0.000 1.073 279 R HN 0.553 nan 8.270 nan 0.000 0.527 280 T N -1.699 112.911 114.554 0.093 0.000 2.863 280 T HA 0.608 4.958 4.350 0.000 0.000 0.285 280 T C 0.303 175.218 174.700 0.359 0.000 1.009 280 T CA -0.756 61.471 62.100 0.211 0.000 0.989 280 T CB 1.326 70.275 68.868 0.134 0.000 1.004 280 T HN 0.364 nan 8.240 nan 0.000 0.455 281 I N 3.555 124.303 120.570 0.296 0.000 2.355 281 I HA 0.310 4.481 4.170 0.000 0.000 0.288 281 I C -0.268 175.774 176.117 -0.125 0.000 0.999 281 I CA -0.900 60.440 61.300 0.067 0.000 1.163 281 I CB 1.494 39.327 38.000 -0.279 0.000 1.316 281 I HN 0.697 nan 8.210 nan 0.000 0.454 282 L N 7.538 128.676 121.223 -0.142 0.000 3.677 282 L HA -0.246 4.094 4.340 0.000 0.000 0.464 282 L C 1.094 178.007 176.870 0.072 0.000 1.278 282 L CA 1.455 56.203 54.840 -0.155 0.000 0.806 282 L CB -1.346 40.394 42.059 -0.533 0.000 1.610 282 L HN 1.050 nan 8.230 nan 0.000 0.867 283 G N -1.214 107.649 108.800 0.104 0.000 2.328 283 G HA2 -0.369 3.591 3.960 0.000 0.000 0.256 283 G HA3 -0.369 3.591 3.960 0.000 0.000 0.256 283 G C 0.591 175.599 174.900 0.180 0.000 1.014 283 G CA 1.111 46.292 45.100 0.134 0.000 0.620 283 G HN 1.273 nan 8.290 nan 0.000 0.530 284 S N -0.163 115.704 115.700 0.279 0.000 2.669 284 S HA 0.612 5.082 4.470 0.000 0.000 0.270 284 S C 1.526 176.281 174.600 0.260 0.000 1.225 284 S CA 1.076 59.457 58.200 0.302 0.000 0.991 284 S CB 1.268 64.757 63.200 0.481 0.000 0.987 284 S HN 1.154 nan 8.310 nan 0.000 0.552 285 T N 0.053 114.720 114.554 0.188 0.000 3.043 285 T HA 0.355 4.705 4.350 0.000 0.000 0.272 285 T C 0.363 175.148 174.700 0.142 0.000 0.990 285 T CA -0.209 61.985 62.100 0.157 0.000 0.897 285 T CB -0.860 68.067 68.868 0.098 0.000 1.111 285 T HN 0.677 nan 8.240 nan 0.000 0.529 286 I N -1.690 118.953 120.570 0.121 0.000 2.934 286 I HA 0.626 4.796 4.170 0.000 0.000 0.306 286 I C -1.087 174.998 176.117 -0.053 0.000 1.110 286 I CA -2.132 59.196 61.300 0.047 0.000 1.019 286 I CB 1.926 39.919 38.000 -0.013 0.000 1.227 286 I HN -0.181 nan 8.210 nan 0.000 0.434 287 L N 2.592 123.774 121.223 -0.069 0.000 2.485 287 L HA 0.292 4.633 4.340 0.000 0.000 0.279 287 L C 0.197 176.726 176.870 -0.568 0.000 1.124 287 L CA 0.088 54.801 54.840 -0.212 0.000 0.888 287 L CB -0.246 41.859 42.059 0.077 0.000 1.217 287 L HN 0.606 nan 8.230 nan 0.000 0.464 288 E N 3.410 122.764 120.200 -1.409 0.000 2.316 288 E HA 0.025 4.375 4.350 0.000 0.000 0.275 288 E C -0.098 176.111 176.600 -0.652 0.000 1.029 288 E CA -0.218 55.528 56.400 -1.091 0.000 0.871 288 E CB 0.788 29.586 29.700 -1.502 0.000 1.022 288 E HN 0.561 nan 8.360 nan 0.000 0.418 289 D N 3.155 123.339 120.400 -0.361 0.000 2.720 289 D HA 0.044 4.684 4.640 0.000 0.000 0.285 289 D C -0.387 175.805 176.300 -0.179 0.000 1.359 289 D CA -0.134 53.739 54.000 -0.212 0.000 0.818 289 D CB 0.029 40.692 40.800 -0.229 0.000 1.108 289 D HN 0.512 nan 8.370 nan 0.000 0.474 290 E N 0.149 120.211 120.200 -0.231 0.000 2.585 290 E HA 0.183 4.534 4.350 0.000 0.000 0.206 290 E C -0.751 175.567 176.600 -0.469 0.000 1.007 290 E CA -0.318 55.873 56.400 -0.347 0.000 1.028 290 E CB 0.419 29.849 29.700 -0.450 0.000 1.087 290 E HN 0.203 nan 8.360 nan 0.000 0.455 291 F N 1.372 121.312 119.950 -0.017 0.000 2.445 291 F HA 0.142 4.669 4.527 0.000 0.000 0.348 291 F C 0.897 176.753 175.800 0.092 0.000 1.125 291 F CA -0.947 57.105 58.000 0.087 0.000 0.983 291 F CB 1.501 40.669 39.000 0.280 0.000 1.198 291 F HN -0.177 nan 8.300 nan 0.000 0.436 292 T N 0.535 115.227 114.554 0.230 0.000 2.828 292 T HA 0.250 4.600 4.350 0.000 0.000 0.290 292 T C -2.018 172.819 174.700 0.228 0.000 1.019 292 T CA -1.727 60.489 62.100 0.192 0.000 1.031 292 T CB 1.501 70.478 68.868 0.183 0.000 1.001 292 T HN 0.216 nan 8.240 nan 0.000 0.531 293 P HA -0.048 nan 4.420 nan 0.000 0.215 293 P C 1.220 178.650 177.300 0.216 0.000 1.153 293 P CA 0.602 63.802 63.100 0.167 0.000 0.853 293 P CB -0.125 31.647 31.700 0.121 0.000 0.788 294 F N 1.118 121.119 119.950 0.084 0.000 2.102 294 F HA -0.184 4.343 4.527 0.000 0.000 0.298 294 F C 1.668 177.530 175.800 0.102 0.000 1.105 294 F CA 1.571 59.619 58.000 0.079 0.000 1.239 294 F CB -1.001 38.045 39.000 0.078 0.000 0.991 294 F HN -0.150 nan 8.300 nan 0.000 0.474 295 D N 0.290 120.698 120.400 0.013 0.000 2.106 295 D HA -0.195 4.446 4.640 0.000 0.000 0.191 295 D C 2.594 178.907 176.300 0.020 0.000 0.997 295 D CA 2.002 55.967 54.000 -0.057 0.000 0.834 295 D CB -0.834 40.072 40.800 0.177 0.000 0.956 295 D HN 0.251 nan 8.370 nan 0.000 0.448 296 V N 1.049 121.073 119.914 0.182 0.000 2.252 296 V HA -0.240 3.881 4.120 0.000 0.000 0.249 296 V C 2.751 178.897 176.094 0.086 0.000 1.056 296 V CA 1.277 63.701 62.300 0.207 0.000 1.022 296 V CB -0.583 31.336 31.823 0.160 0.000 0.641 296 V HN 0.056 nan 8.190 nan 0.000 0.445 297 V N -0.091 119.845 119.914 0.037 0.000 2.469 297 V HA -0.278 3.842 4.120 0.000 0.000 0.251 297 V C 2.563 178.625 176.094 -0.053 0.000 1.064 297 V CA 2.406 64.714 62.300 0.014 0.000 1.066 297 V CB -0.823 31.044 31.823 0.073 0.000 0.667 297 V HN 0.515 nan 8.190 nan 0.000 0.461 298 R N -0.327 120.060 120.500 -0.188 0.000 2.062 298 R HA -0.165 4.175 4.340 0.000 0.000 0.229 298 R C 2.361 178.571 176.300 -0.151 0.000 1.128 298 R CA 1.767 57.712 56.100 -0.259 0.000 0.960 298 R CB -0.189 29.796 30.300 -0.525 0.000 0.855 298 R HN 0.536 nan 8.270 nan 0.000 0.432 299 Q N -0.700 119.032 119.800 -0.113 0.000 2.245 299 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 299 Q C 1.328 177.323 176.000 -0.007 0.000 0.955 299 Q CA 1.040 56.787 55.803 -0.094 0.000 0.870 299 Q CB 0.298 28.922 28.738 -0.190 0.000 0.945 299 Q HN 0.447 nan 8.270 nan 0.000 0.461 300 C N -0.857 118.467 119.300 0.041 0.000 2.791 300 C HA 0.295 4.755 4.460 0.000 0.000 0.270 300 C C 1.749 176.746 174.990 0.011 0.000 1.257 300 C CA -0.173 58.872 59.018 0.044 0.000 1.699 300 C CB 0.034 27.806 27.740 0.054 0.000 1.904 300 C HN 0.374 nan 8.230 nan 0.000 0.603 301 S N -0.834 114.864 115.700 -0.005 0.000 3.113 301 S HA 0.221 4.691 4.470 0.000 0.000 0.265 301 S C 1.169 175.763 174.600 -0.012 0.000 1.079 301 S CA 0.363 58.561 58.200 -0.004 0.000 0.892 301 S CB -0.200 63.003 63.200 0.004 0.000 0.880 301 S HN 0.545 nan 8.310 nan 0.000 0.444 302 G N 0.000 108.782 108.800 -0.030 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925