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 1poi_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKVMTLKDAI AKYVHSGDHI ALGGFTTDRK PYAAVFEILR QGITDLTGLG DATA SEQUENCE GAAGGDWDML IGNGRVKAYI NCYTANSGVT NVSRRFRKWF EAGKLTMEDY DATA SEQUENCE SQDVIYMMWH AAALGLPFLP VTLMQGSGLT DEWGISKEVR KTLDKVPDDK DATA SEQUENCE FKYIDNPFKP GEKVVAVPVP QVDVAIIHAQ QASPDGTVRI WGGKFQDVDI DATA SEQUENCE AEAAKYTIVT CEEIISXDEE IRRDPTKNDI PGMCVDAVVL APYGAHPSQC DATA SEQUENCE YGLYDYDNPF LKVYDKVSKT QEDFDAFCKE WVFDLKDHDE YLNKLGATRL DATA SEQUENCE INLKVVPGLG YHIDMTKE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.024 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 0.491 120.904 120.400 0.023 0.000 2.455 3 K HA 0.383 4.701 4.320 -0.003 0.000 0.206 3 K C -0.625 175.995 176.600 0.033 0.000 1.027 3 K CA -0.131 56.178 56.287 0.036 0.000 1.113 3 K CB 0.904 33.420 32.500 0.027 0.000 0.850 3 K HN 0.438 nan 8.250 nan 0.000 0.503 4 V N 4.053 123.981 119.914 0.023 0.000 2.479 4 V HA 0.179 4.298 4.120 -0.003 0.000 0.281 4 V C 0.160 176.269 176.094 0.025 0.000 1.031 4 V CA 0.196 62.507 62.300 0.019 0.000 1.038 4 V CB 0.096 31.927 31.823 0.013 0.000 0.981 4 V HN 0.338 nan 8.190 nan 0.000 0.478 5 M N 3.376 122.992 119.600 0.028 0.000 2.683 5 M HA 0.630 5.108 4.480 -0.003 0.000 0.274 5 M C -0.225 176.089 176.300 0.023 0.000 1.272 5 M CA -0.723 54.593 55.300 0.027 0.000 0.833 5 M CB 2.327 34.948 32.600 0.035 0.000 1.708 5 M HN 0.501 nan 8.290 nan 0.000 0.463 6 T N -0.473 114.092 114.554 0.019 0.000 2.860 6 T HA 0.223 4.571 4.350 -0.003 0.000 0.299 6 T C 0.844 175.555 174.700 0.018 0.000 1.045 6 T CA -0.681 61.432 62.100 0.020 0.000 1.071 6 T CB 1.015 69.893 68.868 0.017 0.000 0.985 6 T HN 0.639 nan 8.240 nan 0.000 0.537 7 L N 1.162 122.396 121.223 0.019 0.000 1.994 7 L HA 0.029 4.367 4.340 -0.003 0.000 0.208 7 L C 2.697 179.570 176.870 0.006 0.000 1.071 7 L CA 1.921 56.767 54.840 0.009 0.000 0.745 7 L CB -1.239 40.822 42.059 0.003 0.000 0.892 7 L HN 0.955 nan 8.230 nan 0.000 0.431 8 K N -0.763 119.644 120.400 0.011 0.000 2.089 8 K HA -0.240 4.078 4.320 -0.003 0.000 0.210 8 K C 1.679 178.274 176.600 -0.009 0.000 1.048 8 K CA 2.058 58.349 56.287 0.006 0.000 0.926 8 K CB -0.190 32.318 32.500 0.013 0.000 0.714 8 K HN 0.431 nan 8.250 nan 0.000 0.448 9 D N 0.025 120.417 120.400 -0.013 0.000 2.123 9 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 9 D C 1.856 178.119 176.300 -0.063 0.000 0.976 9 D CA 1.134 55.111 54.000 -0.038 0.000 0.831 9 D CB -0.178 40.604 40.800 -0.029 0.000 0.974 9 D HN 0.358 nan 8.370 nan 0.000 0.469 10 A N 1.938 124.749 122.820 -0.015 0.000 1.841 10 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 10 A C 2.202 179.786 177.584 -0.001 0.000 1.199 10 A CA 1.201 53.261 52.037 0.038 0.000 0.621 10 A CB -0.725 18.316 19.000 0.068 0.000 0.835 10 A HN 0.096 nan 8.150 nan 0.000 0.445 11 I N 0.097 120.659 120.570 -0.013 0.000 2.091 11 I HA -0.308 3.860 4.170 -0.003 0.000 0.239 11 I C 2.994 179.057 176.117 -0.089 0.000 1.061 11 I CA 1.783 63.061 61.300 -0.037 0.000 1.317 11 I CB -1.832 36.155 38.000 -0.021 0.000 1.031 11 I HN 0.387 nan 8.210 nan 0.000 0.401 12 A N 0.306 123.084 122.820 -0.070 0.000 1.978 12 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 12 A C 2.484 180.005 177.584 -0.104 0.000 1.170 12 A CA 2.154 54.157 52.037 -0.056 0.000 0.636 12 A CB -0.565 18.416 19.000 -0.032 0.000 0.810 12 A HN 0.475 nan 8.150 nan 0.000 0.448 13 K N -2.304 117.946 120.400 -0.250 0.000 2.067 13 K HA -0.050 4.269 4.320 -0.003 0.000 0.203 13 K C 1.624 177.827 176.600 -0.661 0.000 1.048 13 K CA 1.204 57.221 56.287 -0.450 0.000 0.954 13 K CB -0.141 31.922 32.500 -0.728 0.000 0.737 13 K HN 0.498 nan 8.250 nan 0.000 0.444 14 Y N 0.100 120.189 120.300 -0.351 0.000 2.479 14 Y HA 0.135 4.684 4.550 -0.002 0.000 0.283 14 Y C 0.547 176.076 175.900 -0.619 0.000 1.109 14 Y CA -0.247 57.542 58.100 -0.519 0.000 1.239 14 Y CB 0.387 38.636 38.460 -0.351 0.000 1.108 14 Y HN -0.275 nan 8.280 nan 0.000 0.548 15 V N 2.692 122.376 119.914 -0.384 0.000 2.432 15 V HA 0.214 4.333 4.120 -0.003 0.000 0.275 15 V C -0.348 175.478 176.094 -0.447 0.000 1.043 15 V CA -0.649 61.465 62.300 -0.311 0.000 0.925 15 V CB 0.366 32.126 31.823 -0.105 0.000 0.985 15 V HN 0.227 nan 8.190 nan 0.000 0.466 16 H N 1.468 120.577 119.070 0.064 0.000 2.834 16 H HA 0.502 5.056 4.556 -0.003 0.000 0.369 16 H C -0.206 175.166 175.328 0.073 0.000 1.174 16 H CA -0.888 55.194 56.048 0.057 0.000 1.165 16 H CB 1.973 31.769 29.762 0.057 0.000 1.820 16 H HN 0.523 nan 8.280 nan 0.000 0.558 17 S N -0.209 115.618 115.700 0.210 0.000 2.564 17 S HA 0.336 4.805 4.470 -0.003 0.000 0.278 17 S C 1.027 175.717 174.600 0.149 0.000 1.333 17 S CA 0.603 58.891 58.200 0.147 0.000 1.048 17 S CB 0.507 63.775 63.200 0.114 0.000 0.900 17 S HN 0.959 nan 8.310 nan 0.000 0.505 18 G N 2.401 111.283 108.800 0.137 0.000 2.160 18 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.244 18 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.244 18 G C -0.555 174.442 174.900 0.162 0.000 1.022 18 G CA -0.204 44.978 45.100 0.136 0.000 0.741 18 G HN 0.635 nan 8.290 nan 0.000 0.508 19 D N -0.646 119.862 120.400 0.181 0.000 2.163 19 D HA 0.423 5.062 4.640 -0.003 0.000 0.248 19 D C 0.284 176.737 176.300 0.255 0.000 1.035 19 D CA -0.448 53.681 54.000 0.215 0.000 0.872 19 D CB 0.692 41.614 40.800 0.204 0.000 1.183 19 D HN 0.390 nan 8.370 nan 0.000 0.445 20 H N 2.700 121.870 119.070 0.167 0.000 2.934 20 H HA 0.326 4.881 4.556 -0.003 0.000 0.273 20 H C 0.211 175.661 175.328 0.203 0.000 1.121 20 H CA -0.594 55.565 56.048 0.185 0.000 1.451 20 H CB 0.044 29.900 29.762 0.156 0.000 1.469 20 H HN 0.350 nan 8.280 nan 0.000 0.476 21 I N 1.961 122.826 120.570 0.492 0.000 2.924 21 I HA 0.811 4.980 4.170 -0.003 0.000 0.316 21 I C -0.852 175.580 176.117 0.525 0.000 1.014 21 I CA -1.228 60.311 61.300 0.397 0.000 1.106 21 I CB 2.091 40.230 38.000 0.232 0.000 1.311 21 I HN 0.558 nan 8.210 nan 0.000 0.502 22 A N 4.293 127.316 122.820 0.339 0.000 2.408 22 A HA 0.760 5.078 4.320 -0.003 0.000 0.295 22 A C -1.127 176.530 177.584 0.122 0.000 1.040 22 A CA -0.523 51.699 52.037 0.309 0.000 0.707 22 A CB 1.199 20.226 19.000 0.045 0.000 1.235 22 A HN 0.704 nan 8.150 nan 0.000 0.418 23 L N 2.782 124.121 121.223 0.193 0.000 2.341 23 L HA 0.633 4.971 4.340 -0.003 0.000 0.278 23 L C 1.068 177.948 176.870 0.015 0.000 1.005 23 L CA -0.780 54.087 54.840 0.046 0.000 0.818 23 L CB 1.972 44.021 42.059 -0.018 0.000 1.259 23 L HN 0.892 nan 8.230 nan 0.000 0.418 24 G N 1.072 109.845 108.800 -0.045 0.000 2.611 24 G HA2 0.567 4.525 3.960 -0.003 0.000 0.273 24 G HA3 0.567 4.525 3.960 -0.003 0.000 0.273 24 G C 0.130 175.064 174.900 0.057 0.000 1.305 24 G CA 0.346 45.438 45.100 -0.015 0.000 1.010 24 G HN 1.005 nan 8.290 nan 0.000 0.509 25 G N -2.159 106.740 108.800 0.165 0.000 2.661 25 G HA2 0.295 4.254 3.960 -0.003 0.000 0.685 25 G HA3 0.295 4.254 3.960 -0.003 0.000 0.685 25 G C -0.987 173.948 174.900 0.058 0.000 1.298 25 G CA -0.094 45.097 45.100 0.152 0.000 0.855 25 G HN 1.466 nan 8.290 nan 0.000 0.560 26 F N 1.934 121.644 119.950 -0.400 0.000 2.671 26 F HA 0.504 5.030 4.527 -0.002 0.000 0.332 26 F C 1.340 176.986 175.800 -0.257 0.000 1.189 26 F CA 1.411 59.118 58.000 -0.488 0.000 0.988 26 F CB 1.427 39.632 39.000 -1.325 0.000 1.258 26 F HN 2.111 nan 8.300 nan 0.000 0.471 27 T N 0.814 115.259 114.554 -0.181 0.000 13.493 27 T HA -0.386 3.962 4.350 -0.003 0.000 0.418 27 T C 0.934 175.689 174.700 0.091 0.000 1.442 27 T CA 2.181 64.268 62.100 -0.022 0.000 2.346 27 T CB -2.014 66.844 68.868 -0.017 0.000 2.786 27 T HN 1.169 nan 8.240 nan 0.000 0.537 28 T N -0.687 113.966 114.554 0.164 0.000 3.240 28 T HA 0.509 4.857 4.350 -0.003 0.000 0.248 28 T C -0.404 174.445 174.700 0.249 0.000 0.929 28 T CA 0.142 62.384 62.100 0.236 0.000 0.939 28 T CB -0.058 68.982 68.868 0.287 0.000 1.114 28 T HN 0.822 nan 8.240 nan 0.000 0.558 29 D N 1.381 121.882 120.400 0.167 0.000 2.602 29 D HA 0.262 4.901 4.640 -0.003 0.000 0.245 29 D C -0.004 176.399 176.300 0.172 0.000 1.325 29 D CA -0.564 53.543 54.000 0.179 0.000 0.952 29 D CB 1.260 42.191 40.800 0.219 0.000 1.317 29 D HN 0.246 nan 8.370 nan 0.000 0.577 30 R N 2.064 122.650 120.500 0.143 0.000 3.264 30 R HA -0.236 4.103 4.340 -0.003 0.000 0.251 30 R C -0.796 175.532 176.300 0.046 0.000 0.971 30 R CA 0.601 56.769 56.100 0.114 0.000 0.658 30 R CB -0.745 29.673 30.300 0.196 0.000 1.095 30 R HN 0.213 nan 8.270 nan 0.000 0.443 31 K N 1.091 121.443 120.400 -0.080 0.000 2.143 31 K HA 0.280 4.599 4.320 -0.003 0.000 0.272 31 K C -2.060 174.321 176.600 -0.365 0.000 1.001 31 K CA -2.001 54.119 56.287 -0.279 0.000 0.915 31 K CB 0.883 33.039 32.500 -0.573 0.000 1.047 31 K HN -0.020 nan 8.250 nan 0.000 0.458 32 P HA 0.018 nan 4.420 nan 0.000 0.220 32 P C -0.170 176.948 177.300 -0.303 0.000 1.806 32 P CA -0.053 62.897 63.100 -0.249 0.000 0.976 32 P CB 0.019 31.643 31.700 -0.126 0.000 1.952 33 Y N 1.837 121.973 120.300 -0.274 0.000 2.097 33 Y HA -0.248 4.301 4.550 -0.003 0.000 0.282 33 Y C 2.804 178.391 175.900 -0.522 0.000 1.152 33 Y CA 2.090 59.982 58.100 -0.346 0.000 1.136 33 Y CB -1.630 36.588 38.460 -0.403 0.000 0.975 33 Y HN 0.223 nan 8.280 nan 0.000 0.498 34 A N -0.017 122.514 122.820 -0.482 0.000 1.958 34 A HA -0.256 4.062 4.320 -0.003 0.000 0.221 34 A C 2.446 179.841 177.584 -0.314 0.000 1.178 34 A CA 2.351 54.010 52.037 -0.631 0.000 0.642 34 A CB -1.291 17.206 19.000 -0.838 0.000 0.816 34 A HN 0.450 nan 8.150 nan 0.000 0.453 35 A N -0.960 121.740 122.820 -0.200 0.000 1.968 35 A HA 0.141 4.459 4.320 -0.003 0.000 0.217 35 A C 2.194 179.744 177.584 -0.057 0.000 1.169 35 A CA 1.429 53.402 52.037 -0.107 0.000 0.638 35 A CB -0.689 18.255 19.000 -0.092 0.000 0.812 35 A HN 0.369 nan 8.150 nan 0.000 0.446 36 V N -0.784 119.108 119.914 -0.037 0.000 2.295 36 V HA -0.237 3.882 4.120 -0.003 0.000 0.246 36 V C 2.306 178.491 176.094 0.152 0.000 1.049 36 V CA 2.003 64.321 62.300 0.029 0.000 1.024 36 V CB -1.056 30.812 31.823 0.075 0.000 0.648 36 V HN 0.521 nan 8.190 nan 0.000 0.447 37 F N 0.759 120.631 119.950 -0.129 0.000 2.091 37 F HA -0.210 4.315 4.527 -0.003 0.000 0.299 37 F C 2.521 178.230 175.800 -0.152 0.000 1.103 37 F CA 1.982 59.881 58.000 -0.168 0.000 1.228 37 F CB -0.958 37.925 39.000 -0.194 0.000 0.984 37 F HN 0.220 nan 8.300 nan 0.000 0.477 38 E N 0.645 120.902 120.200 0.096 0.000 2.077 38 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 38 E C 2.188 178.799 176.600 0.020 0.000 0.989 38 E CA 1.293 57.714 56.400 0.035 0.000 0.800 38 E CB -0.537 29.170 29.700 0.012 0.000 0.746 38 E HN 0.446 nan 8.360 nan 0.000 0.452 39 I N 0.069 120.645 120.570 0.009 0.000 2.208 39 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 39 I C 2.261 178.396 176.117 0.030 0.000 1.097 39 I CA 0.855 62.158 61.300 0.005 0.000 1.363 39 I CB -0.265 37.720 38.000 -0.026 0.000 1.051 39 I HN 0.172 nan 8.210 nan 0.000 0.413 40 L N 0.140 121.371 121.223 0.013 0.000 1.961 40 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 40 L C 2.808 179.764 176.870 0.144 0.000 1.072 40 L CA 1.554 56.421 54.840 0.046 0.000 0.749 40 L CB -0.658 41.328 42.059 -0.120 0.000 0.889 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 R N -0.132 120.376 120.500 0.014 0.000 2.119 41 R HA -0.226 4.112 4.340 -0.003 0.000 0.246 41 R C 2.126 178.524 176.300 0.164 0.000 1.146 41 R CA 1.520 57.701 56.100 0.136 0.000 0.962 41 R CB -0.370 29.956 30.300 0.043 0.000 0.863 41 R HN 0.525 nan 8.270 nan 0.000 0.442 42 Q N -0.407 119.454 119.800 0.100 0.000 2.515 42 Q HA 0.002 4.341 4.340 -0.003 0.000 0.212 42 Q C 0.870 176.927 176.000 0.096 0.000 0.970 42 Q CA 0.701 56.555 55.803 0.085 0.000 0.941 42 Q CB 0.407 29.178 28.738 0.055 0.000 0.998 42 Q HN 0.614 nan 8.270 nan 0.000 0.518 43 G N 1.859 110.735 108.800 0.127 0.000 2.198 43 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 43 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 43 G C 0.062 175.018 174.900 0.094 0.000 1.025 43 G CA -0.034 45.136 45.100 0.115 0.000 0.769 43 G HN 0.338 nan 8.290 nan 0.000 0.507 44 I N 0.854 121.475 120.570 0.086 0.000 2.533 44 I HA 0.411 4.579 4.170 -0.003 0.000 0.284 44 I C 0.983 177.148 176.117 0.081 0.000 1.109 44 I CA 0.770 62.117 61.300 0.079 0.000 1.412 44 I CB 1.190 39.226 38.000 0.060 0.000 1.396 44 I HN 0.178 nan 8.210 nan 0.000 0.543 45 T N 2.994 117.602 114.554 0.090 0.000 2.831 45 T HA 0.283 4.632 4.350 -0.003 0.000 0.287 45 T C -0.738 174.025 174.700 0.105 0.000 1.070 45 T CA -0.350 61.806 62.100 0.094 0.000 1.010 45 T CB 0.950 69.874 68.868 0.094 0.000 1.264 45 T HN 0.660 nan 8.240 nan 0.000 0.532 46 D N 0.473 120.940 120.400 0.112 0.000 2.800 46 D HA -0.113 4.525 4.640 -0.003 0.000 0.232 46 D C -0.785 175.595 176.300 0.133 0.000 1.137 46 D CA 0.371 54.443 54.000 0.120 0.000 0.718 46 D CB -1.176 39.690 40.800 0.110 0.000 1.084 46 D HN 0.144 nan 8.370 nan 0.000 0.432 47 L N 0.810 122.119 121.223 0.143 0.000 2.319 47 L HA 0.401 4.739 4.340 -0.003 0.000 0.280 47 L C 1.244 178.241 176.870 0.212 0.000 1.099 47 L CA -0.001 54.943 54.840 0.173 0.000 0.828 47 L CB 0.905 43.057 42.059 0.155 0.000 1.150 47 L HN 0.218 nan 8.230 nan 0.000 0.442 48 T N 0.420 115.075 114.554 0.168 0.000 2.807 48 T HA 0.917 5.265 4.350 -0.003 0.000 0.279 48 T C -0.194 174.490 174.700 -0.028 0.000 0.993 48 T CA -0.460 61.685 62.100 0.074 0.000 0.970 48 T CB 1.825 70.681 68.868 -0.020 0.000 0.950 48 T HN 0.853 nan 8.240 nan 0.000 0.441 49 G N 2.573 111.367 108.800 -0.009 0.000 2.667 49 G HA2 0.502 4.461 3.960 -0.003 0.000 0.294 49 G HA3 0.502 4.461 3.960 -0.003 0.000 0.294 49 G C -1.287 173.534 174.900 -0.132 0.000 1.467 49 G CA -1.134 43.973 45.100 0.012 0.000 0.852 49 G HN 0.948 nan 8.290 nan 0.000 0.521 50 L N 1.910 123.110 121.223 -0.037 0.000 2.418 50 L HA 0.315 4.654 4.340 -0.003 0.000 0.274 50 L C 1.858 178.494 176.870 -0.390 0.000 1.135 50 L CA 0.015 54.629 54.840 -0.377 0.000 0.870 50 L CB 0.937 42.566 42.059 -0.717 0.000 1.154 50 L HN 0.823 nan 8.230 nan 0.000 0.462 51 G N 2.447 110.805 108.800 -0.736 0.000 2.418 51 G HA2 0.182 4.140 3.960 -0.003 0.000 0.217 51 G HA3 0.182 4.140 3.960 -0.003 0.000 0.217 51 G C 0.876 175.628 174.900 -0.246 0.000 1.158 51 G CA 0.612 45.264 45.100 -0.746 0.000 0.771 51 G HN 1.038 nan 8.290 nan 0.000 0.545 52 G N -0.709 107.902 108.800 -0.314 0.000 2.645 52 G HA2 0.246 4.204 3.960 -0.003 0.000 0.239 52 G HA3 0.246 4.204 3.960 -0.003 0.000 0.239 52 G C 0.385 175.263 174.900 -0.036 0.000 1.331 52 G CA 0.156 45.173 45.100 -0.138 0.000 0.890 52 G HN 1.445 nan 8.290 nan 0.000 0.572 53 A N 0.248 123.091 122.820 0.039 0.000 2.915 53 A HA 0.765 5.083 4.320 -0.003 0.000 0.292 53 A C 1.080 178.565 177.584 -0.166 0.000 1.632 53 A CA 1.482 53.355 52.037 -0.274 0.000 1.337 53 A CB -0.936 17.376 19.000 -1.148 0.000 1.111 53 A HN 2.402 nan 8.150 nan 0.000 0.569 54 A N 1.416 124.249 122.820 0.021 0.000 2.267 54 A HA 0.865 5.184 4.320 -0.003 0.000 0.271 54 A C 0.847 178.496 177.584 0.108 0.000 1.131 54 A CA 0.300 52.404 52.037 0.113 0.000 0.818 54 A CB 0.426 19.523 19.000 0.160 0.000 1.118 54 A HN 1.688 nan 8.150 nan 0.000 0.501 55 G N -2.230 106.655 108.800 0.142 0.000 2.588 55 G HA2 0.472 4.430 3.960 -0.003 0.000 0.281 55 G HA3 0.472 4.430 3.960 -0.003 0.000 0.281 55 G C 0.872 175.874 174.900 0.170 0.000 1.223 55 G CA 0.385 45.566 45.100 0.135 0.000 0.871 55 G HN 1.476 nan 8.290 nan 0.000 0.492 56 G N 1.015 109.928 108.800 0.188 0.000 2.656 56 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.223 56 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.223 56 G C 1.450 176.481 174.900 0.219 0.000 1.130 56 G CA 2.407 47.578 45.100 0.119 0.000 0.758 56 G HN 0.873 nan 8.290 nan 0.000 0.608 57 D N -0.295 120.247 120.400 0.237 0.000 2.104 57 D HA -0.182 4.456 4.640 -0.003 0.000 0.194 57 D C 2.163 178.418 176.300 -0.075 0.000 0.994 57 D CA 1.157 55.177 54.000 0.032 0.000 0.830 57 D CB -0.940 39.646 40.800 -0.356 0.000 0.959 57 D HN 0.585 nan 8.370 nan 0.000 0.452 58 W N 0.957 122.246 121.300 -0.019 0.000 2.476 58 W HA 0.029 4.688 4.660 -0.003 0.000 0.281 58 W C 2.181 178.623 176.519 -0.127 0.000 1.230 58 W CA 0.555 57.840 57.345 -0.100 0.000 1.287 58 W CB -0.122 29.257 29.460 -0.136 0.000 1.108 58 W HN -0.045 nan 8.180 nan 0.000 0.567 59 D N 0.075 120.581 120.400 0.177 0.000 2.092 59 D HA -0.234 4.404 4.640 -0.003 0.000 0.193 59 D C 2.105 178.476 176.300 0.119 0.000 0.994 59 D CA 1.891 55.975 54.000 0.140 0.000 0.828 59 D CB -0.367 40.580 40.800 0.246 0.000 0.963 59 D HN 0.001 nan 8.370 nan 0.000 0.450 60 M N -0.420 119.314 119.600 0.224 0.000 2.149 60 M HA -0.149 4.330 4.480 -0.003 0.000 0.261 60 M C 2.251 178.656 176.300 0.175 0.000 1.064 60 M CA 0.951 56.448 55.300 0.329 0.000 1.102 60 M CB -0.205 32.544 32.600 0.249 0.000 1.369 60 M HN 0.127 nan 8.290 nan 0.000 0.408 61 L N -0.160 121.077 121.223 0.023 0.000 2.027 61 L HA -0.199 4.140 4.340 -0.003 0.000 0.206 61 L C 2.381 179.199 176.870 -0.086 0.000 1.074 61 L CA 1.289 56.103 54.840 -0.043 0.000 0.745 61 L CB -0.634 41.326 42.059 -0.165 0.000 0.898 61 L HN 0.307 nan 8.230 nan 0.000 0.433 62 I N 0.079 120.562 120.570 -0.145 0.000 2.142 62 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 62 I C 2.649 178.211 176.117 -0.926 0.000 1.078 62 I CA 1.591 62.668 61.300 -0.372 0.000 1.343 62 I CB -0.909 36.926 38.000 -0.275 0.000 1.046 62 I HN 0.272 nan 8.210 nan 0.000 0.405 63 G N 0.589 108.912 108.800 -0.794 0.000 2.462 63 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.220 63 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.220 63 G C 1.351 176.023 174.900 -0.380 0.000 1.121 63 G CA 0.671 45.133 45.100 -1.064 0.000 0.758 63 G HN 0.346 nan 8.290 nan 0.000 0.559 64 N N 0.793 119.477 118.700 -0.026 0.000 2.383 64 N HA 0.054 4.793 4.740 -0.003 0.000 0.192 64 N C 1.505 177.028 175.510 0.020 0.000 1.141 64 N CA 0.755 53.906 53.050 0.168 0.000 0.851 64 N CB 0.198 38.834 38.487 0.249 0.000 0.976 64 N HN 0.341 nan 8.380 nan 0.000 0.465 65 G N 1.905 110.530 108.800 -0.291 0.000 2.295 65 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.287 65 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.287 65 G C 0.972 175.901 174.900 0.049 0.000 1.055 65 G CA 0.095 45.137 45.100 -0.098 0.000 0.922 65 G HN 0.274 nan 8.290 nan 0.000 0.503 66 R N -1.097 119.408 120.500 0.009 0.000 2.237 66 R HA 0.149 4.488 4.340 -0.003 0.000 0.195 66 R C 1.162 177.518 176.300 0.094 0.000 0.956 66 R CA 0.577 56.714 56.100 0.063 0.000 1.029 66 R CB -0.078 30.249 30.300 0.045 0.000 0.972 66 R HN 0.502 nan 8.270 nan 0.000 0.493 67 V N 2.957 122.931 119.914 0.100 0.000 2.405 67 V HA 0.151 4.269 4.120 -0.003 0.000 0.264 67 V C 1.605 177.803 176.094 0.172 0.000 1.048 67 V CA -0.178 62.223 62.300 0.168 0.000 0.966 67 V CB 1.438 33.365 31.823 0.174 0.000 1.015 67 V HN 0.119 nan 8.190 nan 0.000 0.477 68 K N 3.468 123.968 120.400 0.166 0.000 2.116 68 K HA 0.234 4.552 4.320 -0.003 0.000 0.203 68 K C 0.675 177.369 176.600 0.157 0.000 1.052 68 K CA 1.154 57.532 56.287 0.152 0.000 0.952 68 K CB 0.257 32.834 32.500 0.129 0.000 0.729 68 K HN 0.828 nan 8.250 nan 0.000 0.446 69 A N 0.384 123.297 122.820 0.156 0.000 2.427 69 A HA 0.420 4.738 4.320 -0.003 0.000 0.298 69 A C -2.043 175.646 177.584 0.175 0.000 1.036 69 A CA -0.667 51.458 52.037 0.146 0.000 0.701 69 A CB 0.870 19.921 19.000 0.086 0.000 1.250 69 A HN 0.227 nan 8.150 nan 0.000 0.412 70 Y N 3.163 123.463 120.300 -0.001 0.000 2.429 70 Y HA 0.679 5.228 4.550 -0.002 0.000 0.342 70 Y C -0.854 174.963 175.900 -0.139 0.000 1.004 70 Y CA -1.819 56.212 58.100 -0.116 0.000 1.075 70 Y CB 1.483 39.908 38.460 -0.059 0.000 1.214 70 Y HN 0.497 nan 8.280 nan 0.000 0.455 71 I N 5.961 126.193 120.570 -0.564 0.000 2.460 71 I HA 0.170 4.339 4.170 -0.003 0.000 0.277 71 I C -0.246 175.348 176.117 -0.871 0.000 1.057 71 I CA -0.572 60.424 61.300 -0.507 0.000 1.179 71 I CB 0.170 37.982 38.000 -0.313 0.000 1.329 71 I HN 0.620 nan 8.210 nan 0.000 0.478 72 N N 4.051 122.240 118.700 -0.852 0.000 2.408 72 N HA 0.353 5.092 4.740 -0.003 0.000 0.260 72 N C 0.771 176.044 175.510 -0.395 0.000 1.242 72 N CA -0.160 52.414 53.050 -0.793 0.000 0.959 72 N CB 1.391 39.554 38.487 -0.540 0.000 1.201 72 N HN 0.719 nan 8.380 nan 0.000 0.511 73 C N -0.652 118.470 119.300 -0.297 0.000 5.104 73 C HA 0.421 4.880 4.460 -0.003 0.000 0.453 73 C C -0.953 174.038 174.990 0.001 0.000 1.444 73 C CA -0.511 58.433 59.018 -0.123 0.000 2.266 73 C CB -1.150 26.524 27.740 -0.111 0.000 3.033 73 C HN 0.729 nan 8.230 nan 0.000 0.539 74 Y N 0.820 120.974 120.300 -0.243 0.000 2.469 74 Y HA 0.467 5.016 4.550 -0.002 0.000 0.335 74 Y C -1.625 174.103 175.900 -0.287 0.000 1.313 74 Y CA 0.233 58.209 58.100 -0.207 0.000 1.324 74 Y CB 0.668 39.024 38.460 -0.172 0.000 1.321 74 Y HN 0.211 nan 8.280 nan 0.000 0.477 75 T N 4.681 118.829 114.554 -0.677 0.000 3.186 75 T HA 0.898 5.246 4.350 -0.003 0.000 0.320 75 T C -1.117 173.307 174.700 -0.461 0.000 0.955 75 T CA 0.028 61.823 62.100 -0.507 0.000 1.030 75 T CB 0.807 69.153 68.868 -0.871 0.000 1.013 75 T HN 1.182 nan 8.240 nan 0.000 0.454 76 A N 3.078 125.779 122.820 -0.198 0.000 2.567 76 A HA 0.714 5.032 4.320 -0.003 0.000 0.291 76 A C -1.577 176.080 177.584 0.121 0.000 1.048 76 A CA -0.946 51.059 52.037 -0.055 0.000 0.661 76 A CB 0.981 19.872 19.000 -0.183 0.000 1.288 76 A HN 0.462 nan 8.150 nan 0.000 0.424 77 N N 1.684 120.453 118.700 0.116 0.000 3.194 77 N HA 0.298 5.037 4.740 -0.003 0.000 0.271 77 N C -0.497 175.079 175.510 0.111 0.000 1.308 77 N CA -0.022 53.105 53.050 0.128 0.000 1.042 77 N CB 0.708 39.270 38.487 0.126 0.000 1.310 77 N HN 0.577 nan 8.380 nan 0.000 0.502 78 S N -0.108 115.687 115.700 0.158 0.000 3.074 78 S HA 0.185 4.653 4.470 -0.003 0.000 0.359 78 S C 1.553 176.206 174.600 0.089 0.000 1.207 78 S CA 0.672 58.966 58.200 0.156 0.000 1.061 78 S CB 0.121 63.433 63.200 0.186 0.000 0.769 78 S HN 0.758 nan 8.310 nan 0.000 0.512 79 G N 1.470 110.307 108.800 0.062 0.000 2.307 79 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.210 79 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.210 79 G C 0.459 175.353 174.900 -0.008 0.000 1.005 79 G CA 0.044 45.154 45.100 0.018 0.000 0.634 79 G HN 0.674 nan 8.290 nan 0.000 0.496 80 V N 0.367 120.280 119.914 -0.002 0.000 2.868 80 V HA 0.359 4.478 4.120 -0.003 0.000 0.227 80 V C 1.228 177.331 176.094 0.016 0.000 1.136 80 V CA 1.688 63.985 62.300 -0.005 0.000 1.206 80 V CB -0.014 31.803 31.823 -0.009 0.000 0.997 80 V HN 0.298 nan 8.190 nan 0.000 0.505 81 T N 1.870 116.446 114.554 0.036 0.000 2.801 81 T HA 0.289 4.637 4.350 -0.003 0.000 0.306 81 T C 0.671 175.394 174.700 0.037 0.000 1.020 81 T CA -0.339 61.782 62.100 0.036 0.000 0.948 81 T CB 0.725 69.626 68.868 0.055 0.000 0.962 81 T HN 0.216 nan 8.240 nan 0.000 0.465 82 N N 1.724 120.440 118.700 0.026 0.000 2.453 82 N HA -0.018 4.721 4.740 -0.003 0.000 0.183 82 N C 0.216 175.708 175.510 -0.029 0.000 1.041 82 N CA 0.558 53.619 53.050 0.018 0.000 0.900 82 N CB 0.264 38.766 38.487 0.025 0.000 0.961 82 N HN 0.367 nan 8.380 nan 0.000 0.443 83 V N 0.344 120.255 119.914 -0.005 0.000 2.668 83 V HA 0.142 4.261 4.120 -0.003 0.000 0.304 83 V C -0.243 175.895 176.094 0.074 0.000 1.071 83 V CA -0.930 61.376 62.300 0.011 0.000 0.894 83 V CB 2.029 33.878 31.823 0.042 0.000 1.008 83 V HN -0.129 nan 8.190 nan 0.000 0.425 84 S N 4.476 120.249 115.700 0.121 0.000 2.611 84 S HA 0.055 4.523 4.470 -0.003 0.000 0.317 84 S C 1.544 176.261 174.600 0.195 0.000 1.208 84 S CA -0.134 58.168 58.200 0.171 0.000 1.217 84 S CB -0.177 63.122 63.200 0.164 0.000 1.085 84 S HN 0.703 nan 8.310 nan 0.000 0.529 85 R N 2.452 123.004 120.500 0.086 0.000 2.134 85 R HA -0.217 4.121 4.340 -0.003 0.000 0.248 85 R C 2.169 178.487 176.300 0.030 0.000 1.143 85 R CA 1.548 57.665 56.100 0.028 0.000 0.957 85 R CB -0.264 30.010 30.300 -0.043 0.000 0.867 85 R HN 0.309 nan 8.270 nan 0.000 0.441 86 R N 0.169 120.663 120.500 -0.011 0.000 2.092 86 R HA -0.087 4.251 4.340 -0.003 0.000 0.231 86 R C 1.905 178.262 176.300 0.096 0.000 1.119 86 R CA 1.241 57.304 56.100 -0.061 0.000 0.970 86 R CB -0.630 29.439 30.300 -0.385 0.000 0.864 86 R HN 0.272 nan 8.270 nan 0.000 0.440 87 F N 1.628 121.572 119.950 -0.009 0.000 2.113 87 F HA -0.180 4.346 4.527 -0.003 0.000 0.297 87 F C 2.133 178.029 175.800 0.160 0.000 1.103 87 F CA 1.968 59.997 58.000 0.048 0.000 1.248 87 F CB -0.414 38.596 39.000 0.018 0.000 0.999 87 F HN -0.025 nan 8.300 nan 0.000 0.475 88 R N 0.736 121.115 120.500 -0.202 0.000 2.066 88 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 88 R C 1.997 178.264 176.300 -0.056 0.000 1.131 88 R CA 1.468 57.413 56.100 -0.259 0.000 0.955 88 R CB -0.837 29.406 30.300 -0.096 0.000 0.851 88 R HN 0.059 nan 8.270 nan 0.000 0.432 89 K N 0.496 120.911 120.400 0.026 0.000 2.009 89 K HA -0.171 4.147 4.320 -0.003 0.000 0.210 89 K C 1.842 178.467 176.600 0.042 0.000 1.049 89 K CA 1.641 57.946 56.287 0.030 0.000 0.929 89 K CB -0.697 31.838 32.500 0.057 0.000 0.714 89 K HN 0.330 nan 8.250 nan 0.000 0.440 90 W N 0.291 121.546 121.300 -0.075 0.000 2.364 90 W HA -0.150 4.508 4.660 -0.003 0.000 0.281 90 W C 2.156 178.663 176.519 -0.020 0.000 1.219 90 W CA 0.758 58.079 57.345 -0.040 0.000 1.220 90 W CB -0.546 28.910 29.460 -0.006 0.000 1.127 90 W HN 0.076 nan 8.180 nan 0.000 0.556 91 F N 0.930 120.876 119.950 -0.007 0.000 2.179 91 F HA -0.024 4.501 4.527 -0.002 0.000 0.292 91 F C 2.101 177.844 175.800 -0.095 0.000 1.089 91 F CA 1.708 59.657 58.000 -0.084 0.000 1.295 91 F CB -0.616 38.224 39.000 -0.266 0.000 1.041 91 F HN -0.168 nan 8.300 nan 0.000 0.487 92 E N 0.359 120.431 120.200 -0.214 0.000 2.085 92 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 92 E C 2.148 178.587 176.600 -0.269 0.000 0.994 92 E CA 1.133 57.380 56.400 -0.256 0.000 0.801 92 E CB -0.439 29.195 29.700 -0.111 0.000 0.743 92 E HN 0.439 nan 8.360 nan 0.000 0.453 93 A N 0.407 123.091 122.820 -0.227 0.000 2.209 93 A HA 0.134 4.452 4.320 -0.003 0.000 0.212 93 A C 1.758 179.195 177.584 -0.244 0.000 1.158 93 A CA 0.924 52.823 52.037 -0.231 0.000 0.742 93 A CB -0.518 18.320 19.000 -0.271 0.000 0.790 93 A HN 0.360 nan 8.150 nan 0.000 0.472 94 G N -0.828 107.798 108.800 -0.291 0.000 2.160 94 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.244 94 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.244 94 G C 0.752 175.562 174.900 -0.149 0.000 1.022 94 G CA 0.792 45.734 45.100 -0.262 0.000 0.741 94 G HN 0.559 nan 8.290 nan 0.000 0.508 95 K N -1.084 119.247 120.400 -0.116 0.000 2.276 95 K HA 0.317 4.636 4.320 -0.003 0.000 0.198 95 K C 1.195 177.907 176.600 0.186 0.000 1.052 95 K CA 0.012 56.282 56.287 -0.028 0.000 0.984 95 K CB 0.465 32.814 32.500 -0.253 0.000 0.836 95 K HN 0.373 nan 8.250 nan 0.000 0.490 96 L N 2.823 124.211 121.223 0.275 0.000 2.261 96 L HA 0.138 4.477 4.340 -0.003 0.000 0.289 96 L C -0.699 176.406 176.870 0.392 0.000 1.059 96 L CA -0.017 55.059 54.840 0.393 0.000 0.816 96 L CB 1.099 43.454 42.059 0.493 0.000 1.191 96 L HN 0.034 nan 8.230 nan 0.000 0.431 97 T N 6.860 121.593 114.554 0.298 0.000 2.779 97 T HA 0.336 4.685 4.350 -0.003 0.000 0.296 97 T C -0.106 174.766 174.700 0.287 0.000 0.938 97 T CA 0.239 62.495 62.100 0.260 0.000 1.119 97 T CB 0.415 69.395 68.868 0.187 0.000 0.891 97 T HN 0.591 nan 8.240 nan 0.000 0.526 98 M N 2.986 122.754 119.600 0.280 0.000 2.569 98 M HA 0.684 5.163 4.480 -0.003 0.000 0.279 98 M C -1.817 174.504 176.300 0.033 0.000 1.253 98 M CA -0.803 54.590 55.300 0.155 0.000 0.867 98 M CB 2.388 35.056 32.600 0.114 0.000 1.727 98 M HN 0.461 nan 8.290 nan 0.000 0.467 99 E N 0.767 120.913 120.200 -0.090 0.000 2.392 99 E HA 0.545 4.893 4.350 -0.003 0.000 0.269 99 E C -2.062 174.387 176.600 -0.251 0.000 0.924 99 E CA -0.340 55.963 56.400 -0.161 0.000 0.784 99 E CB 2.084 31.686 29.700 -0.163 0.000 1.292 99 E HN 0.660 nan 8.360 nan 0.000 0.447 100 D N 1.821 122.022 120.400 -0.331 0.000 2.757 100 D HA 0.310 4.949 4.640 -0.003 0.000 0.249 100 D C -1.008 175.033 176.300 -0.432 0.000 1.168 100 D CA -0.152 53.673 54.000 -0.292 0.000 0.870 100 D CB 1.048 41.728 40.800 -0.200 0.000 1.411 100 D HN 0.322 nan 8.370 nan 0.000 0.525 101 Y N -0.203 119.975 120.300 -0.203 0.000 2.665 101 Y HA 0.270 4.818 4.550 -0.003 0.000 0.336 101 Y C 0.950 176.758 175.900 -0.154 0.000 1.085 101 Y CA -0.768 57.215 58.100 -0.195 0.000 1.096 101 Y CB 1.332 39.658 38.460 -0.224 0.000 1.301 101 Y HN 0.227 nan 8.280 nan 0.000 0.493 102 S N -0.578 115.157 115.700 0.058 0.000 2.655 102 S HA 0.124 4.592 4.470 -0.003 0.000 0.265 102 S C 0.835 175.448 174.600 0.022 0.000 1.240 102 S CA -0.576 57.635 58.200 0.018 0.000 0.986 102 S CB 1.274 64.480 63.200 0.009 0.000 0.985 102 S HN 0.840 nan 8.310 nan 0.000 0.562 103 Q N 0.261 120.082 119.800 0.034 0.000 2.119 103 Q HA -0.167 4.171 4.340 -0.003 0.000 0.201 103 Q C 1.099 177.184 176.000 0.142 0.000 0.972 103 Q CA 1.740 57.596 55.803 0.088 0.000 0.847 103 Q CB -0.278 28.495 28.738 0.058 0.000 0.903 103 Q HN 0.781 nan 8.270 nan 0.000 0.433 104 D N -0.200 120.242 120.400 0.070 0.000 2.104 104 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 104 D C 1.811 178.150 176.300 0.066 0.000 0.994 104 D CA 1.587 55.627 54.000 0.065 0.000 0.830 104 D CB -0.025 40.792 40.800 0.029 0.000 0.959 104 D HN 0.203 nan 8.370 nan 0.000 0.452 105 V N 1.450 121.372 119.914 0.014 0.000 2.970 105 V HA -0.131 3.988 4.120 -0.003 0.000 0.260 105 V C 2.302 178.294 176.094 -0.170 0.000 1.100 105 V CA 0.569 62.835 62.300 -0.056 0.000 1.122 105 V CB -0.085 31.707 31.823 -0.050 0.000 0.721 105 V HN 0.149 nan 8.190 nan 0.000 0.483 106 I N -0.704 119.775 120.570 -0.151 0.000 2.235 106 I HA -0.096 4.073 4.170 -0.003 0.000 0.241 106 I C 2.402 178.318 176.117 -0.335 0.000 1.085 106 I CA 1.665 62.728 61.300 -0.395 0.000 1.378 106 I CB -1.072 36.673 38.000 -0.426 0.000 1.076 106 I HN 0.262 nan 8.210 nan 0.000 0.415 107 Y N 0.300 120.557 120.300 -0.072 0.000 2.207 107 Y HA -0.193 4.356 4.550 -0.002 0.000 0.287 107 Y C 2.698 178.680 175.900 0.135 0.000 1.156 107 Y CA 1.261 59.445 58.100 0.139 0.000 1.182 107 Y CB -0.425 38.129 38.460 0.158 0.000 0.979 107 Y HN 0.074 nan 8.280 nan 0.000 0.521 108 M N -1.172 118.538 119.600 0.184 0.000 2.296 108 M HA -0.200 4.279 4.480 -0.003 0.000 0.265 108 M C 2.035 178.386 176.300 0.085 0.000 1.064 108 M CA 1.436 56.825 55.300 0.148 0.000 1.109 108 M CB -0.785 31.864 32.600 0.082 0.000 1.396 108 M HN 0.428 nan 8.290 nan 0.000 0.430 109 M N -1.416 118.159 119.600 -0.041 0.000 2.099 109 M HA -0.225 4.254 4.480 -0.003 0.000 0.262 109 M C 2.007 178.321 176.300 0.022 0.000 1.067 109 M CA 1.597 56.824 55.300 -0.121 0.000 1.124 109 M CB -0.296 32.085 32.600 -0.366 0.000 1.353 109 M HN 0.282 nan 8.290 nan 0.000 0.410 110 W N -0.177 121.090 121.300 -0.055 0.000 2.355 110 W HA -0.195 4.463 4.660 -0.003 0.000 0.309 110 W C 2.470 179.011 176.519 0.038 0.000 1.206 110 W CA 1.552 58.875 57.345 -0.037 0.000 1.284 110 W CB -1.482 27.936 29.460 -0.070 0.000 1.145 110 W HN 0.462 nan 8.180 nan 0.000 0.502 111 H N -0.308 118.894 119.070 0.221 0.000 2.387 111 H HA -0.107 4.447 4.556 -0.003 0.000 0.299 111 H C 2.034 177.399 175.328 0.061 0.000 1.090 111 H CA 1.615 57.733 56.048 0.117 0.000 1.332 111 H CB 0.151 29.982 29.762 0.115 0.000 1.386 111 H HN 0.012 nan 8.280 nan 0.000 0.516 112 A N 0.820 123.653 122.820 0.022 0.000 2.015 112 A HA -0.011 4.308 4.320 -0.003 0.000 0.219 112 A C 2.571 180.117 177.584 -0.064 0.000 1.163 112 A CA 1.156 53.139 52.037 -0.090 0.000 0.646 112 A CB -0.699 18.273 19.000 -0.046 0.000 0.806 112 A HN 0.570 nan 8.150 nan 0.000 0.448 113 A N 0.126 122.952 122.820 0.009 0.000 1.855 113 A HA 0.196 4.515 4.320 -0.003 0.000 0.215 113 A C 2.535 180.110 177.584 -0.015 0.000 1.191 113 A CA 1.981 54.026 52.037 0.013 0.000 0.613 113 A CB -1.166 17.880 19.000 0.076 0.000 0.829 113 A HN 1.026 nan 8.150 nan 0.000 0.442 114 A N -0.595 122.225 122.820 0.001 0.000 1.892 114 A HA -0.110 4.209 4.320 -0.003 0.000 0.218 114 A C 1.932 179.477 177.584 -0.065 0.000 1.188 114 A CA 1.905 53.931 52.037 -0.018 0.000 0.631 114 A CB -0.642 18.383 19.000 0.042 0.000 0.822 114 A HN 0.411 nan 8.150 nan 0.000 0.447 115 L N -1.070 120.070 121.223 -0.138 0.000 2.362 115 L HA 0.106 4.445 4.340 -0.003 0.000 0.219 115 L C 1.853 178.657 176.870 -0.110 0.000 1.134 115 L CA 1.371 56.113 54.840 -0.163 0.000 0.807 115 L CB -1.127 40.758 42.059 -0.290 0.000 0.927 115 L HN 0.778 nan 8.230 nan 0.000 0.447 116 G N -0.824 107.924 108.800 -0.087 0.000 2.137 116 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.237 116 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.237 116 G C 0.291 175.150 174.900 -0.069 0.000 1.002 116 G CA 0.105 45.166 45.100 -0.064 0.000 0.702 116 G HN 0.283 nan 8.290 nan 0.000 0.515 117 L N 0.508 121.677 121.223 -0.092 0.000 2.426 117 L HA 0.258 4.597 4.340 -0.003 0.000 0.271 117 L C 0.229 177.051 176.870 -0.080 0.000 1.169 117 L CA -1.409 53.361 54.840 -0.117 0.000 0.836 117 L CB 0.570 42.532 42.059 -0.162 0.000 1.112 117 L HN 0.014 nan 8.230 nan 0.000 0.465 118 P HA -0.112 nan 4.420 nan 0.000 0.222 118 P C -0.333 177.084 177.300 0.195 0.000 1.147 118 P CA 1.219 64.349 63.100 0.050 0.000 0.790 118 P CB 0.055 31.809 31.700 0.090 0.000 0.780 119 F N -3.322 116.622 119.950 -0.010 0.000 2.842 119 F HA 0.523 5.049 4.527 -0.002 0.000 0.319 119 F C -2.298 173.496 175.800 -0.011 0.000 1.159 119 F CA -1.846 56.146 58.000 -0.012 0.000 0.902 119 F CB 0.200 39.198 39.000 -0.003 0.000 1.311 119 F HN -0.289 nan 8.300 nan 0.000 0.453 120 L N 4.263 125.578 121.223 0.154 0.000 2.287 120 L HA 0.771 5.109 4.340 -0.003 0.000 0.287 120 L C -2.821 174.145 176.870 0.159 0.000 1.022 120 L CA -2.145 52.714 54.840 0.032 0.000 0.814 120 L CB 1.641 43.711 42.059 0.019 0.000 1.217 120 L HN 0.460 nan 8.230 nan 0.000 0.420 121 P HA 0.415 nan 4.420 nan 0.000 0.304 121 P C -1.484 175.874 177.300 0.097 0.000 1.366 121 P CA -0.394 62.806 63.100 0.168 0.000 0.859 121 P CB 1.784 33.568 31.700 0.139 0.000 0.961 122 V N 0.345 120.320 119.914 0.102 0.000 3.078 122 V HA 0.750 4.869 4.120 -0.003 0.000 0.311 122 V C 0.306 176.445 176.094 0.075 0.000 1.138 122 V CA -0.906 61.435 62.300 0.068 0.000 1.007 122 V CB 1.704 33.551 31.823 0.040 0.000 1.045 122 V HN 0.536 nan 8.190 nan 0.000 0.432 123 T N 0.568 115.160 114.554 0.063 0.000 3.278 123 T HA 0.716 5.064 4.350 -0.003 0.000 0.246 123 T C -0.475 174.252 174.700 0.045 0.000 1.281 123 T CA -0.206 61.935 62.100 0.067 0.000 1.281 123 T CB -0.824 68.085 68.868 0.069 0.000 1.064 123 T HN 0.583 nan 8.240 nan 0.000 0.628 124 L N 0.935 122.175 121.223 0.028 0.000 2.376 124 L HA 0.603 4.942 4.340 -0.003 0.000 0.258 124 L C 0.672 177.526 176.870 -0.027 0.000 1.013 124 L CA -1.263 53.582 54.840 0.007 0.000 0.822 124 L CB 2.042 44.104 42.059 0.006 0.000 1.388 124 L HN 0.281 nan 8.230 nan 0.000 0.413 125 M N -0.945 118.633 119.600 -0.037 0.000 2.979 125 M HA -0.156 4.322 4.480 -0.003 0.000 0.202 125 M C -0.021 176.234 176.300 -0.075 0.000 0.602 125 M CA 0.800 56.047 55.300 -0.088 0.000 0.774 125 M CB -1.143 31.348 32.600 -0.181 0.000 2.769 125 M HN 0.781 nan 8.290 nan 0.000 0.294 126 Q N 1.859 121.661 119.800 0.004 0.000 2.354 126 Q HA 0.471 4.809 4.340 -0.003 0.000 0.244 126 Q C 0.955 176.994 176.000 0.066 0.000 0.969 126 Q CA 0.881 56.739 55.803 0.091 0.000 0.885 126 Q CB 0.935 29.769 28.738 0.160 0.000 1.241 126 Q HN 0.638 nan 8.270 nan 0.000 0.461 127 G N 1.213 110.066 108.800 0.089 0.000 2.221 127 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.265 127 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.265 127 G C -0.098 174.827 174.900 0.043 0.000 1.041 127 G CA 0.611 45.746 45.100 0.059 0.000 0.807 127 G HN 1.364 nan 8.290 nan 0.000 0.502 128 S N -3.011 112.713 115.700 0.041 0.000 2.625 128 S HA 0.735 5.204 4.470 -0.003 0.000 0.271 128 S C 1.292 175.907 174.600 0.025 0.000 1.161 128 S CA 0.168 58.382 58.200 0.023 0.000 0.820 128 S CB 1.271 64.472 63.200 0.002 0.000 1.137 128 S HN 1.473 nan 8.310 nan 0.000 0.470 129 G N 0.269 109.080 108.800 0.019 0.000 2.470 129 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.220 129 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.220 129 G C 1.052 175.957 174.900 0.007 0.000 1.121 129 G CA 0.727 45.843 45.100 0.027 0.000 0.766 129 G HN 0.655 nan 8.290 nan 0.000 0.553 130 L N 0.939 122.135 121.223 -0.044 0.000 2.191 130 L HA -0.062 4.276 4.340 -0.003 0.000 0.212 130 L C 2.997 179.757 176.870 -0.183 0.000 1.103 130 L CA 1.727 56.491 54.840 -0.127 0.000 0.769 130 L CB -0.288 41.685 42.059 -0.144 0.000 0.908 130 L HN 0.402 nan 8.230 nan 0.000 0.438 131 T N -6.603 107.882 114.554 -0.115 0.000 3.000 131 T HA 0.050 4.399 4.350 -0.003 0.000 0.248 131 T C 1.375 176.260 174.700 0.308 0.000 1.034 131 T CA -0.083 61.958 62.100 -0.098 0.000 1.060 131 T CB 0.027 68.747 68.868 -0.247 0.000 0.983 131 T HN 0.041 nan 8.240 nan 0.000 0.482 132 D N 2.016 122.538 120.400 0.202 0.000 2.117 132 D HA 0.059 4.697 4.640 -0.003 0.000 0.198 132 D C 0.683 177.106 176.300 0.204 0.000 0.982 132 D CA 1.055 55.173 54.000 0.196 0.000 0.828 132 D CB 0.177 41.046 40.800 0.115 0.000 0.967 132 D HN 0.581 nan 8.370 nan 0.000 0.464 133 E N -0.223 120.104 120.200 0.211 0.000 2.234 133 E HA 0.179 4.527 4.350 -0.003 0.000 0.266 133 E C -0.862 175.947 176.600 0.349 0.000 0.877 133 E CA -0.757 55.776 56.400 0.223 0.000 0.758 133 E CB 1.607 31.378 29.700 0.117 0.000 1.170 133 E HN -0.034 nan 8.360 nan 0.000 0.415 134 W N 1.397 122.701 121.300 0.005 0.000 2.338 134 W HA 0.312 4.970 4.660 -0.003 0.000 0.307 134 W C 1.240 177.753 176.519 -0.010 0.000 1.167 134 W CA -0.877 56.456 57.345 -0.022 0.000 1.208 134 W CB 0.982 30.440 29.460 -0.003 0.000 1.228 134 W HN 0.793 nan 8.180 nan 0.000 0.499 135 G N 2.638 111.532 108.800 0.156 0.000 2.484 135 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.218 135 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.218 135 G C 0.315 175.322 174.900 0.179 0.000 1.130 135 G CA 0.331 45.519 45.100 0.146 0.000 0.784 135 G HN 0.395 nan 8.290 nan 0.000 0.543 136 I N 1.565 122.243 120.570 0.180 0.000 2.447 136 I HA 0.245 4.413 4.170 -0.003 0.000 0.287 136 I C 0.106 176.395 176.117 0.286 0.000 1.023 136 I CA -0.782 60.628 61.300 0.183 0.000 1.083 136 I CB 2.137 40.212 38.000 0.125 0.000 1.245 136 I HN 0.056 nan 8.210 nan 0.000 0.434 137 S N 4.278 120.114 115.700 0.227 0.000 2.600 137 S HA 0.150 4.618 4.470 -0.003 0.000 0.265 137 S C 1.028 175.781 174.600 0.255 0.000 1.325 137 S CA -0.506 57.828 58.200 0.223 0.000 1.002 137 S CB 1.606 64.850 63.200 0.072 0.000 0.921 137 S HN 0.733 nan 8.310 nan 0.000 0.554 138 K N 0.952 121.484 120.400 0.219 0.000 2.147 138 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 138 K C 1.639 178.305 176.600 0.110 0.000 1.049 138 K CA 1.780 58.196 56.287 0.215 0.000 0.936 138 K CB -0.384 32.186 32.500 0.117 0.000 0.722 138 K HN 0.691 nan 8.250 nan 0.000 0.446 139 E N 0.216 120.454 120.200 0.063 0.000 2.107 139 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 139 E C 2.154 178.790 176.600 0.059 0.000 0.982 139 E CA 1.114 57.540 56.400 0.044 0.000 0.809 139 E CB -0.431 29.280 29.700 0.019 0.000 0.756 139 E HN 0.190 nan 8.360 nan 0.000 0.459 140 V N 1.601 121.560 119.914 0.076 0.000 2.323 140 V HA -0.178 3.941 4.120 -0.003 0.000 0.244 140 V C 2.429 178.576 176.094 0.088 0.000 1.041 140 V CA 1.552 63.900 62.300 0.080 0.000 1.025 140 V CB -0.480 31.399 31.823 0.092 0.000 0.656 140 V HN 0.145 nan 8.190 nan 0.000 0.451 141 R N 0.120 120.685 120.500 0.109 0.000 2.159 141 R HA -0.131 4.207 4.340 -0.003 0.000 0.237 141 R C 2.118 178.467 176.300 0.083 0.000 1.131 141 R CA 1.057 57.218 56.100 0.102 0.000 0.982 141 R CB -0.249 30.126 30.300 0.126 0.000 0.868 141 R HN 0.468 nan 8.270 nan 0.000 0.453 142 K N -0.135 120.311 120.400 0.077 0.000 2.555 142 K HA -0.048 4.270 4.320 -0.003 0.000 0.193 142 K C 1.497 178.131 176.600 0.056 0.000 1.032 142 K CA 1.379 57.702 56.287 0.061 0.000 1.004 142 K CB 0.287 32.818 32.500 0.052 0.000 0.804 142 K HN 0.331 nan 8.250 nan 0.000 0.496 143 T N -2.630 111.960 114.554 0.060 0.000 2.969 143 T HA 0.184 4.533 4.350 -0.003 0.000 0.250 143 T C 0.679 175.418 174.700 0.064 0.000 1.021 143 T CA -0.329 61.805 62.100 0.057 0.000 1.003 143 T CB 0.138 69.039 68.868 0.055 0.000 1.040 143 T HN -0.076 nan 8.240 nan 0.000 0.492 144 L N 3.920 125.185 121.223 0.070 0.000 2.325 144 L HA 0.313 4.651 4.340 -0.003 0.000 0.284 144 L C 0.818 177.733 176.870 0.074 0.000 1.089 144 L CA -0.540 54.344 54.840 0.074 0.000 0.836 144 L CB 0.867 42.971 42.059 0.076 0.000 1.184 144 L HN 0.289 nan 8.230 nan 0.000 0.444 145 D N 1.427 121.874 120.400 0.078 0.000 2.317 145 D HA -0.121 4.517 4.640 -0.003 0.000 0.211 145 D C 0.825 177.185 176.300 0.099 0.000 0.966 145 D CA 0.783 54.832 54.000 0.082 0.000 0.876 145 D CB 0.162 41.009 40.800 0.079 0.000 0.927 145 D HN 0.199 nan 8.370 nan 0.000 0.519 146 K N 0.470 120.935 120.400 0.107 0.000 2.570 146 K HA 0.316 4.635 4.320 -0.003 0.000 0.210 146 K C -0.545 176.130 176.600 0.125 0.000 1.048 146 K CA -0.356 56.020 56.287 0.147 0.000 1.167 146 K CB 1.430 34.018 32.500 0.147 0.000 0.892 146 K HN 0.072 nan 8.250 nan 0.000 0.480 147 V N 2.038 122.008 119.914 0.093 0.000 2.888 147 V HA 0.311 4.429 4.120 -0.003 0.000 0.309 147 V C -2.510 173.623 176.094 0.064 0.000 1.114 147 V CA -2.080 60.263 62.300 0.071 0.000 0.940 147 V CB 2.649 34.502 31.823 0.051 0.000 1.021 147 V HN 0.039 nan 8.190 nan 0.000 0.426 148 P HA 0.273 nan 4.420 nan 0.000 0.275 148 P C 0.120 177.436 177.300 0.027 0.000 1.228 148 P CA -0.236 62.883 63.100 0.031 0.000 0.786 148 P CB 0.691 32.396 31.700 0.009 0.000 0.927 149 D N -0.192 120.229 120.400 0.035 0.000 2.182 149 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 149 D C -0.035 176.311 176.300 0.077 0.000 0.986 149 D CA 1.604 55.641 54.000 0.061 0.000 0.847 149 D CB -0.013 40.820 40.800 0.056 0.000 0.942 149 D HN 0.451 nan 8.370 nan 0.000 0.467 150 D N -0.162 120.232 120.400 -0.010 0.000 2.375 150 D HA 0.051 4.690 4.640 -0.003 0.000 0.247 150 D C 0.978 177.043 176.300 -0.392 0.000 1.061 150 D CA -0.370 53.546 54.000 -0.139 0.000 0.834 150 D CB 2.463 43.214 40.800 -0.083 0.000 1.247 150 D HN -0.071 nan 8.370 nan 0.000 0.489 151 K N 2.467 122.249 120.400 -1.030 0.000 2.147 151 K HA -0.132 4.187 4.320 -0.003 0.000 0.205 151 K C 0.065 176.547 176.600 -0.196 0.000 1.049 151 K CA 1.368 57.181 56.287 -0.790 0.000 0.936 151 K CB 0.141 31.674 32.500 -1.612 0.000 0.722 151 K HN 0.500 nan 8.250 nan 0.000 0.446 152 F N -3.132 116.544 119.950 -0.457 0.000 3.132 152 F HA 0.443 4.968 4.527 -0.002 0.000 0.331 152 F C -2.140 173.562 175.800 -0.164 0.000 1.108 152 F CA -1.440 56.423 58.000 -0.228 0.000 0.858 152 F CB 0.727 39.602 39.000 -0.208 0.000 1.420 152 F HN -0.356 nan 8.300 nan 0.000 0.454 153 K N 0.164 120.384 120.400 -0.300 0.000 2.509 153 K HA 0.545 4.864 4.320 -0.003 0.000 0.266 153 K C -2.285 174.265 176.600 -0.084 0.000 0.987 153 K CA -1.009 55.062 56.287 -0.361 0.000 0.868 153 K CB 2.692 35.077 32.500 -0.192 0.000 1.421 153 K HN 0.626 nan 8.250 nan 0.000 0.444 154 Y N 1.578 121.914 120.300 0.059 0.000 2.377 154 Y HA 0.513 5.061 4.550 -0.003 0.000 0.339 154 Y C 0.098 176.033 175.900 0.057 0.000 1.011 154 Y CA -0.759 57.429 58.100 0.146 0.000 1.093 154 Y CB 1.080 39.626 38.460 0.144 0.000 1.201 154 Y HN 0.400 nan 8.280 nan 0.000 0.455 155 I N -1.013 119.703 120.570 0.243 0.000 2.994 155 I HA 0.584 4.753 4.170 -0.003 0.000 0.306 155 I C -1.103 175.086 176.117 0.120 0.000 1.195 155 I CA -1.178 60.197 61.300 0.125 0.000 1.001 155 I CB 2.488 40.524 38.000 0.061 0.000 1.244 155 I HN 0.295 nan 8.210 nan 0.000 0.437 156 D N 2.732 123.171 120.400 0.065 0.000 2.304 156 D HA 0.083 4.722 4.640 -0.003 0.000 0.247 156 D C -0.442 175.876 176.300 0.029 0.000 1.089 156 D CA -0.061 53.963 54.000 0.040 0.000 0.910 156 D CB 1.064 41.866 40.800 0.004 0.000 1.199 156 D HN 0.506 nan 8.370 nan 0.000 0.426 157 N N 1.973 120.689 118.700 0.028 0.000 2.420 157 N HA 0.051 4.789 4.740 -0.003 0.000 0.262 157 N C -1.915 173.531 175.510 -0.107 0.000 1.144 157 N CA -1.460 51.600 53.050 0.017 0.000 0.952 157 N CB 1.345 39.872 38.487 0.066 0.000 1.081 157 N HN 0.012 nan 8.380 nan 0.000 0.480 158 P HA -0.014 nan 4.420 nan 0.000 0.228 158 P C -0.104 176.725 177.300 -0.785 0.000 1.151 158 P CA 1.087 63.835 63.100 -0.587 0.000 0.770 158 P CB 0.043 31.225 31.700 -0.863 0.000 0.786 159 F N -1.347 118.624 119.950 0.036 0.000 2.683 159 F HA 0.354 4.879 4.527 -0.002 0.000 0.306 159 F C 0.784 176.599 175.800 0.025 0.000 1.102 159 F CA -0.272 57.744 58.000 0.027 0.000 1.244 159 F CB 0.336 39.350 39.000 0.023 0.000 1.029 159 F HN -0.299 nan 8.300 nan 0.000 0.545 160 K N 1.127 121.588 120.400 0.101 0.000 2.987 160 K HA 0.283 4.602 4.320 -0.003 0.000 0.224 160 K C -2.957 173.667 176.600 0.041 0.000 1.209 160 K CA -1.578 54.760 56.287 0.084 0.000 0.971 160 K CB 0.989 33.548 32.500 0.098 0.000 1.252 160 K HN -0.188 nan 8.250 nan 0.000 0.580 161 P HA 0.005 nan 4.420 nan 0.000 0.266 161 P C 0.762 178.070 177.300 0.014 0.000 1.193 161 P CA 1.319 64.425 63.100 0.009 0.000 0.770 161 P CB 0.839 32.544 31.700 0.008 0.000 0.836 162 G N 1.052 109.857 108.800 0.007 0.000 2.454 162 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.225 162 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.225 162 G C 0.263 175.168 174.900 0.009 0.000 1.138 162 G CA 0.021 45.124 45.100 0.005 0.000 0.667 162 G HN 0.672 nan 8.290 nan 0.000 0.512 163 E N 1.611 121.824 120.200 0.022 0.000 2.316 163 E HA 0.473 4.822 4.350 -0.003 0.000 0.275 163 E C -0.170 176.457 176.600 0.044 0.000 1.029 163 E CA -0.154 56.266 56.400 0.033 0.000 0.871 163 E CB 0.327 30.055 29.700 0.047 0.000 1.022 163 E HN 0.353 nan 8.360 nan 0.000 0.418 164 K N 2.818 123.251 120.400 0.054 0.000 2.207 164 K HA 0.347 4.665 4.320 -0.003 0.000 0.255 164 K C -0.649 176.049 176.600 0.163 0.000 0.941 164 K CA -0.826 55.519 56.287 0.096 0.000 0.825 164 K CB 1.960 34.497 32.500 0.061 0.000 1.119 164 K HN 0.425 nan 8.250 nan 0.000 0.430 165 V N -0.652 119.383 119.914 0.202 0.000 2.881 165 V HA 0.526 4.645 4.120 -0.003 0.000 0.316 165 V C -0.401 175.856 176.094 0.272 0.000 1.070 165 V CA -0.875 61.552 62.300 0.212 0.000 0.976 165 V CB 1.866 33.790 31.823 0.170 0.000 1.038 165 V HN 0.378 nan 8.190 nan 0.000 0.446 166 V N 3.654 123.693 119.914 0.209 0.000 2.339 166 V HA 0.607 4.726 4.120 -0.003 0.000 0.261 166 V C 0.916 177.110 176.094 0.166 0.000 1.058 166 V CA 0.206 62.596 62.300 0.150 0.000 0.897 166 V CB 0.571 32.375 31.823 -0.031 0.000 1.052 166 V HN 1.231 nan 8.190 nan 0.000 0.480 167 A N 6.151 129.087 122.820 0.193 0.000 2.350 167 A HA 0.598 4.917 4.320 -0.003 0.000 0.293 167 A C -0.120 177.563 177.584 0.165 0.000 1.231 167 A CA -0.209 51.949 52.037 0.203 0.000 0.883 167 A CB 0.127 19.116 19.000 -0.019 0.000 1.133 167 A HN 0.622 nan 8.150 nan 0.000 0.533 168 V N 5.032 125.051 119.914 0.175 0.000 2.539 168 V HA 0.350 4.468 4.120 -0.003 0.000 0.292 168 V C -2.211 173.929 176.094 0.077 0.000 1.045 168 V CA -1.691 60.668 62.300 0.099 0.000 0.945 168 V CB 1.480 33.300 31.823 -0.005 0.000 0.993 168 V HN 0.751 nan 8.190 nan 0.000 0.464 169 P HA 0.264 nan 4.420 nan 0.000 0.278 169 P C -0.731 176.560 177.300 -0.016 0.000 1.238 169 P CA -0.250 62.861 63.100 0.019 0.000 0.794 169 P CB 0.699 32.395 31.700 -0.007 0.000 0.955 170 V N 4.970 124.897 119.914 0.022 0.000 2.546 170 V HA 0.274 4.392 4.120 -0.003 0.000 0.284 170 V C -1.913 174.172 176.094 -0.016 0.000 1.050 170 V CA -1.503 60.792 62.300 -0.009 0.000 0.981 170 V CB 0.539 32.370 31.823 0.014 0.000 0.990 170 V HN 0.583 nan 8.190 nan 0.000 0.474 171 P HA 0.270 nan 4.420 nan 0.000 0.276 171 P C -0.853 176.411 177.300 -0.059 0.000 1.230 171 P CA -0.301 62.784 63.100 -0.026 0.000 0.776 171 P CB 0.320 32.010 31.700 -0.017 0.000 0.888 172 Q N 1.545 121.282 119.800 -0.106 0.000 2.655 172 Q HA 0.276 4.614 4.340 -0.003 0.000 0.228 172 Q C -0.555 175.284 176.000 -0.267 0.000 1.186 172 Q CA -0.672 55.065 55.803 -0.110 0.000 1.004 172 Q CB 0.610 29.330 28.738 -0.030 0.000 1.242 172 Q HN 0.255 nan 8.270 nan 0.000 0.558 173 V N 2.149 121.888 119.914 -0.291 0.000 2.655 173 V HA -0.075 4.043 4.120 -0.003 0.000 0.300 173 V C 0.860 176.891 176.094 -0.106 0.000 1.044 173 V CA 0.384 62.495 62.300 -0.316 0.000 1.095 173 V CB 0.899 32.654 31.823 -0.114 0.000 0.952 173 V HN 0.663 nan 8.190 nan 0.000 0.485 174 D N 2.395 122.800 120.400 0.010 0.000 2.202 174 D HA 0.081 4.720 4.640 -0.003 0.000 0.214 174 D C 0.221 176.601 176.300 0.133 0.000 0.967 174 D CA 1.221 55.285 54.000 0.108 0.000 0.871 174 D CB 0.519 41.441 40.800 0.203 0.000 1.020 174 D HN 0.397 nan 8.370 nan 0.000 0.474 175 V N 0.258 120.256 119.914 0.140 0.000 2.760 175 V HA 0.719 4.837 4.120 -0.003 0.000 0.309 175 V C -0.609 175.523 176.094 0.063 0.000 1.077 175 V CA -1.148 61.224 62.300 0.120 0.000 0.910 175 V CB 1.867 33.762 31.823 0.120 0.000 1.008 175 V HN 0.130 nan 8.190 nan 0.000 0.424 176 A N 5.255 128.078 122.820 0.004 0.000 2.331 176 A HA 0.942 5.260 4.320 -0.003 0.000 0.320 176 A C -0.872 176.682 177.584 -0.051 0.000 1.138 176 A CA -0.513 51.495 52.037 -0.048 0.000 0.790 176 A CB 0.890 19.823 19.000 -0.113 0.000 1.206 176 A HN 0.791 nan 8.150 nan 0.000 0.470 177 I N 4.370 124.906 120.570 -0.055 0.000 2.439 177 I HA 0.404 4.573 4.170 -0.003 0.000 0.283 177 I C -0.482 175.598 176.117 -0.062 0.000 1.023 177 I CA -0.309 60.958 61.300 -0.056 0.000 1.100 177 I CB 1.268 39.234 38.000 -0.057 0.000 1.238 177 I HN 0.679 nan 8.210 nan 0.000 0.445 178 I N 1.913 122.449 120.570 -0.056 0.000 2.846 178 I HA 0.581 4.749 4.170 -0.003 0.000 0.307 178 I C -1.023 175.093 176.117 -0.002 0.000 1.053 178 I CA -0.865 60.413 61.300 -0.037 0.000 1.050 178 I CB 2.280 40.244 38.000 -0.060 0.000 1.239 178 I HN 0.518 nan 8.210 nan 0.000 0.439 179 H N 2.799 121.820 119.070 -0.081 0.000 2.708 179 H HA 0.798 5.352 4.556 -0.003 0.000 0.320 179 H C -1.058 174.210 175.328 -0.099 0.000 0.991 179 H CA -0.245 55.751 56.048 -0.088 0.000 1.243 179 H CB 1.400 31.113 29.762 -0.081 0.000 1.446 179 H HN 0.961 nan 8.280 nan 0.000 0.502 180 A N 3.697 126.253 122.820 -0.441 0.000 2.330 180 A HA 0.269 4.587 4.320 -0.003 0.000 0.329 180 A C 0.554 177.825 177.584 -0.521 0.000 1.135 180 A CA -0.736 51.079 52.037 -0.370 0.000 0.817 180 A CB 1.409 20.254 19.000 -0.257 0.000 1.269 180 A HN 0.879 nan 8.150 nan 0.000 0.469 181 Q N -0.354 119.110 119.800 -0.560 0.000 2.230 181 Q HA 0.022 4.360 4.340 -0.003 0.000 0.202 181 Q C -0.129 175.541 176.000 -0.549 0.000 0.963 181 Q CA 1.366 56.708 55.803 -0.768 0.000 0.866 181 Q CB 0.115 27.883 28.738 -1.617 0.000 0.931 181 Q HN 0.709 nan 8.270 nan 0.000 0.452 182 Q N -1.553 118.029 119.800 -0.364 0.000 2.320 182 Q HA 0.717 5.056 4.340 -0.003 0.000 0.272 182 Q C -1.745 174.191 176.000 -0.107 0.000 1.023 182 Q CA -0.518 55.191 55.803 -0.157 0.000 0.855 182 Q CB 2.419 31.163 28.738 0.009 0.000 1.367 182 Q HN 0.171 nan 8.270 nan 0.000 0.406 183 A N 1.092 123.863 122.820 -0.081 0.000 2.524 183 A HA 0.952 5.270 4.320 -0.003 0.000 0.286 183 A C -1.148 176.417 177.584 -0.032 0.000 1.203 183 A CA -0.492 51.508 52.037 -0.061 0.000 0.736 183 A CB 1.816 20.767 19.000 -0.082 0.000 1.322 183 A HN 0.686 nan 8.150 nan 0.000 0.424 184 S N -1.042 114.644 115.700 -0.024 0.000 2.595 184 S HA 0.665 5.134 4.470 -0.003 0.000 0.281 184 S C -2.622 171.972 174.600 -0.011 0.000 1.117 184 S CA -1.259 56.934 58.200 -0.012 0.000 0.873 184 S CB 1.591 64.789 63.200 -0.004 0.000 1.108 184 S HN 0.235 nan 8.310 nan 0.000 0.477 185 P HA -0.192 nan 4.420 nan 0.000 0.219 185 P C 0.711 178.011 177.300 -0.000 0.000 1.147 185 P CA 1.786 64.886 63.100 -0.001 0.000 0.821 185 P CB -0.077 31.625 31.700 0.003 0.000 0.771 186 D N -3.056 117.342 120.400 -0.004 0.000 2.349 186 D HA 0.086 4.725 4.640 -0.003 0.000 0.214 186 D C 1.440 177.733 176.300 -0.011 0.000 1.063 186 D CA 0.739 54.737 54.000 -0.004 0.000 0.847 186 D CB -0.128 40.670 40.800 -0.003 0.000 0.933 186 D HN 0.246 nan 8.370 nan 0.000 0.513 187 G N 0.177 108.966 108.800 -0.018 0.000 2.339 187 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.209 187 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.209 187 G C 0.482 175.362 174.900 -0.034 0.000 1.015 187 G CA 0.025 45.108 45.100 -0.029 0.000 0.635 187 G HN 0.375 nan 8.290 nan 0.000 0.499 188 T N 2.104 116.643 114.554 -0.025 0.000 2.800 188 T HA 0.384 4.733 4.350 -0.003 0.000 0.283 188 T C 0.426 175.108 174.700 -0.030 0.000 0.999 188 T CA 0.901 62.986 62.100 -0.024 0.000 1.176 188 T CB 1.416 70.275 68.868 -0.014 0.000 0.973 188 T HN 0.742 nan 8.240 nan 0.000 0.519 189 V N 5.103 124.995 119.914 -0.036 0.000 2.815 189 V HA 0.586 4.704 4.120 -0.003 0.000 0.314 189 V C 0.260 176.336 176.094 -0.030 0.000 1.064 189 V CA -1.068 61.202 62.300 -0.049 0.000 0.952 189 V CB 2.106 33.886 31.823 -0.071 0.000 1.020 189 V HN 0.709 nan 8.190 nan 0.000 0.439 190 R N 2.917 123.398 120.500 -0.031 0.000 2.476 190 R HA 0.663 5.001 4.340 -0.003 0.000 0.305 190 R C -1.512 174.765 176.300 -0.039 0.000 0.965 190 R CA -0.550 55.568 56.100 0.029 0.000 0.867 190 R CB 2.149 32.535 30.300 0.143 0.000 1.176 190 R HN 0.604 nan 8.270 nan 0.000 0.447 191 I N 3.252 123.818 120.570 -0.006 0.000 2.389 191 I HA 0.328 4.497 4.170 -0.003 0.000 0.288 191 I C -0.530 175.642 176.117 0.091 0.000 0.999 191 I CA -0.764 60.496 61.300 -0.067 0.000 1.129 191 I CB 1.162 39.108 38.000 -0.090 0.000 1.288 191 I HN 0.304 nan 8.210 nan 0.000 0.444 192 W N 5.225 126.493 121.300 -0.053 0.000 2.251 192 W HA 0.609 5.268 4.660 -0.003 0.000 0.329 192 W C 0.909 177.339 176.519 -0.150 0.000 1.234 192 W CA -0.336 56.992 57.345 -0.027 0.000 1.228 192 W CB -0.146 29.386 29.460 0.119 0.000 1.135 192 W HN 0.786 nan 8.180 nan 0.000 0.576 193 G N 0.970 109.667 108.800 -0.172 0.000 2.598 193 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.244 193 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.244 193 G C 0.191 174.815 174.900 -0.459 0.000 1.302 193 G CA -0.453 44.279 45.100 -0.613 0.000 0.903 193 G HN 0.973 nan 8.290 nan 0.000 0.575 194 G N -0.635 107.802 108.800 -0.605 0.000 2.365 194 G HA2 0.478 4.437 3.960 -0.003 0.000 0.249 194 G HA3 0.478 4.437 3.960 -0.003 0.000 0.249 194 G C 0.697 175.088 174.900 -0.848 0.000 1.288 194 G CA 0.563 45.206 45.100 -0.763 0.000 0.887 194 G HN 0.719 nan 8.290 nan 0.000 0.524 195 K N 1.513 121.577 120.400 -0.559 0.000 2.361 195 K HA 0.233 4.552 4.320 -0.003 0.000 0.196 195 K C 0.889 177.365 176.600 -0.208 0.000 1.039 195 K CA -0.135 55.954 56.287 -0.331 0.000 1.001 195 K CB -0.251 32.142 32.500 -0.177 0.000 0.795 195 K HN 0.526 nan 8.250 nan 0.000 0.495 196 F N 0.104 120.039 119.950 -0.024 0.000 2.271 196 F HA -0.442 4.084 4.527 -0.003 0.000 0.306 196 F C 1.592 177.485 175.800 0.155 0.000 1.484 196 F CA 1.865 59.913 58.000 0.080 0.000 1.166 196 F CB -1.469 37.639 39.000 0.180 0.000 3.762 196 F HN 0.235 nan 8.300 nan 0.000 0.149 197 Q N 1.314 121.379 119.800 0.441 0.000 2.282 197 Q HA 0.125 4.464 4.340 -0.003 0.000 0.206 197 Q C 0.868 176.824 176.000 -0.074 0.000 0.878 197 Q CA 1.087 56.985 55.803 0.158 0.000 0.944 197 Q CB -0.102 28.620 28.738 -0.026 0.000 1.100 197 Q HN 0.718 nan 8.270 nan 0.000 0.509 198 D N 1.582 121.974 120.400 -0.013 0.000 2.149 198 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 198 D C 1.883 178.121 176.300 -0.103 0.000 1.001 198 D CA 1.588 55.542 54.000 -0.077 0.000 0.849 198 D CB 0.020 40.807 40.800 -0.023 0.000 0.939 198 D HN 0.157 nan 8.370 nan 0.000 0.449 199 V N 0.906 120.775 119.914 -0.074 0.000 2.488 199 V HA -0.139 3.979 4.120 -0.003 0.000 0.246 199 V C 1.770 177.828 176.094 -0.060 0.000 1.046 199 V CA 1.382 63.643 62.300 -0.065 0.000 1.053 199 V CB -0.332 31.462 31.823 -0.048 0.000 0.679 199 V HN 0.098 nan 8.190 nan 0.000 0.458 200 D N 0.871 121.243 120.400 -0.046 0.000 2.084 200 D HA -0.163 4.476 4.640 -0.003 0.000 0.194 200 D C 2.126 178.358 176.300 -0.114 0.000 0.990 200 D CA 2.065 56.060 54.000 -0.009 0.000 0.826 200 D CB -0.260 40.588 40.800 0.080 0.000 0.971 200 D HN 0.590 nan 8.370 nan 0.000 0.453 201 I N -0.814 119.593 120.570 -0.272 0.000 2.226 201 I HA -0.148 4.020 4.170 -0.003 0.000 0.245 201 I C 2.380 178.375 176.117 -0.204 0.000 1.100 201 I CA 1.460 62.544 61.300 -0.360 0.000 1.374 201 I CB -0.460 37.168 38.000 -0.619 0.000 1.057 201 I HN -0.160 nan 8.210 nan 0.000 0.413 202 A N 1.127 123.851 122.820 -0.161 0.000 1.902 202 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 202 A C 2.439 179.963 177.584 -0.099 0.000 1.181 202 A CA 2.144 54.110 52.037 -0.118 0.000 0.623 202 A CB -0.831 18.108 19.000 -0.100 0.000 0.818 202 A HN 0.669 nan 8.150 nan 0.000 0.443 203 E N -0.439 119.710 120.200 -0.084 0.000 2.072 203 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 203 E C 2.113 178.670 176.600 -0.071 0.000 0.985 203 E CA 0.924 57.285 56.400 -0.066 0.000 0.801 203 E CB -0.211 29.464 29.700 -0.041 0.000 0.750 203 E HN 0.536 nan 8.360 nan 0.000 0.452 204 A N 1.333 124.110 122.820 -0.073 0.000 1.898 204 A HA 0.228 4.547 4.320 -0.003 0.000 0.214 204 A C 1.397 178.929 177.584 -0.087 0.000 1.183 204 A CA 0.761 52.758 52.037 -0.066 0.000 0.622 204 A CB -0.566 18.411 19.000 -0.039 0.000 0.824 204 A HN 0.355 nan 8.150 nan 0.000 0.444 205 A N -0.309 122.449 122.820 -0.103 0.000 2.520 205 A HA 0.227 4.546 4.320 -0.003 0.000 0.235 205 A C 1.241 178.739 177.584 -0.143 0.000 1.065 205 A CA 0.671 52.646 52.037 -0.103 0.000 0.764 205 A CB 0.081 19.029 19.000 -0.087 0.000 1.002 205 A HN 0.501 nan 8.150 nan 0.000 0.502 206 K N -0.027 120.267 120.400 -0.176 0.000 2.155 206 K HA -0.035 4.284 4.320 -0.003 0.000 0.203 206 K C -0.813 175.411 176.600 -0.628 0.000 1.052 206 K CA 1.130 57.194 56.287 -0.372 0.000 0.948 206 K CB -0.087 32.176 32.500 -0.396 0.000 0.728 206 K HN 0.676 nan 8.250 nan 0.000 0.448 207 Y N -0.548 119.702 120.300 -0.083 0.000 2.442 207 Y HA 0.281 4.829 4.550 -0.003 0.000 0.344 207 Y C -0.397 175.387 175.900 -0.194 0.000 0.976 207 Y CA -1.099 56.889 58.100 -0.186 0.000 1.040 207 Y CB 2.192 40.552 38.460 -0.166 0.000 1.228 207 Y HN -0.166 nan 8.280 nan 0.000 0.451 208 T N 3.758 118.258 114.554 -0.089 0.000 2.886 208 T HA 0.813 5.161 4.350 -0.003 0.000 0.292 208 T C -1.209 173.405 174.700 -0.144 0.000 1.012 208 T CA -0.480 61.559 62.100 -0.101 0.000 0.982 208 T CB 0.561 69.369 68.868 -0.100 0.000 1.018 208 T HN 0.501 nan 8.240 nan 0.000 0.451 209 I N 3.792 124.303 120.570 -0.098 0.000 2.465 209 I HA 0.590 4.758 4.170 -0.003 0.000 0.291 209 I C -0.816 175.262 176.117 -0.065 0.000 1.014 209 I CA -1.208 60.048 61.300 -0.074 0.000 1.093 209 I CB 2.347 40.333 38.000 -0.025 0.000 1.267 209 I HN 0.383 nan 8.210 nan 0.000 0.431 210 V N 4.334 124.210 119.914 -0.064 0.000 2.407 210 V HA 0.351 4.470 4.120 -0.003 0.000 0.291 210 V C 0.133 176.177 176.094 -0.084 0.000 1.018 210 V CA -0.556 61.695 62.300 -0.081 0.000 0.842 210 V CB 1.996 33.761 31.823 -0.097 0.000 0.996 210 V HN 0.857 nan 8.190 nan 0.000 0.426 211 T N 1.701 116.204 114.554 -0.086 0.000 2.882 211 T HA 0.696 5.045 4.350 -0.003 0.000 0.287 211 T C -0.188 174.339 174.700 -0.289 0.000 0.992 211 T CA -0.601 61.452 62.100 -0.078 0.000 1.076 211 T CB 1.242 70.147 68.868 0.061 0.000 0.961 211 T HN 0.982 nan 8.240 nan 0.000 0.490 212 C N 1.858 120.994 119.300 -0.273 0.000 2.994 212 C HA 0.662 5.121 4.460 -0.003 0.000 0.305 212 C C 1.137 175.981 174.990 -0.242 0.000 1.251 212 C CA -0.892 57.887 59.018 -0.398 0.000 1.478 212 C CB 1.502 29.094 27.740 -0.246 0.000 1.922 212 C HN 0.869 nan 8.230 nan 0.000 0.472 213 E N 0.531 120.571 120.200 -0.266 0.000 2.347 213 E HA 0.001 4.349 4.350 -0.003 0.000 0.196 213 E C 0.354 176.913 176.600 -0.069 0.000 1.008 213 E CA 1.131 57.471 56.400 -0.100 0.000 0.852 213 E CB 0.285 29.893 29.700 -0.153 0.000 0.783 213 E HN 0.872 nan 8.360 nan 0.000 0.505 214 E N -0.330 119.813 120.200 -0.095 0.000 2.388 214 E HA 0.307 4.655 4.350 -0.003 0.000 0.282 214 E C -1.504 175.070 176.600 -0.043 0.000 1.026 214 E CA -0.369 56.005 56.400 -0.043 0.000 0.820 214 E CB 1.242 30.926 29.700 -0.027 0.000 1.226 214 E HN -0.127 nan 8.360 nan 0.000 0.432 215 I N 5.480 126.041 120.570 -0.015 0.000 2.406 215 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 215 I C 0.138 176.257 176.117 0.005 0.000 0.999 215 I CA -0.841 60.452 61.300 -0.012 0.000 1.124 215 I CB 1.196 39.192 38.000 -0.007 0.000 1.289 215 I HN 0.479 nan 8.210 nan 0.000 0.441 216 I N 1.916 122.491 120.570 0.008 0.000 3.264 216 I HA 0.671 4.840 4.170 -0.003 0.000 0.309 216 I C 0.348 176.472 176.117 0.012 0.000 1.099 216 I CA -0.671 60.640 61.300 0.018 0.000 0.989 216 I CB 1.925 39.944 38.000 0.032 0.000 1.250 216 I HN 0.554 nan 8.210 nan 0.000 0.478 220 E N 0.955 121.157 120.200 0.003 0.000 2.122 220 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 220 E C 1.520 178.122 176.600 0.003 0.000 0.977 220 E CA 0.879 57.281 56.400 0.002 0.000 0.820 220 E CB 0.565 30.266 29.700 0.002 0.000 0.770 220 E HN 0.076 nan 8.360 nan 0.000 0.462 221 E N 1.055 121.259 120.200 0.007 0.000 2.107 221 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 221 E C 2.018 178.625 176.600 0.012 0.000 0.982 221 E CA 0.634 57.040 56.400 0.009 0.000 0.809 221 E CB -0.327 29.382 29.700 0.014 0.000 0.756 221 E HN 0.265 nan 8.360 nan 0.000 0.459 222 I N -0.091 120.487 120.570 0.014 0.000 2.614 222 I HA -0.151 4.018 4.170 -0.003 0.000 0.258 222 I C 1.724 177.846 176.117 0.009 0.000 1.189 222 I CA 0.852 62.162 61.300 0.017 0.000 1.462 222 I CB 0.093 38.103 38.000 0.017 0.000 1.092 222 I HN 0.014 nan 8.210 nan 0.000 0.442 223 R N -0.267 120.235 120.500 0.003 0.000 2.300 223 R HA 0.119 4.457 4.340 -0.003 0.000 0.199 223 R C 1.973 178.271 176.300 -0.004 0.000 0.920 223 R CA 0.001 56.100 56.100 -0.001 0.000 1.046 223 R CB 0.074 30.372 30.300 -0.003 0.000 0.984 223 R HN 0.279 nan 8.270 nan 0.000 0.493 224 R N 0.383 120.881 120.500 -0.003 0.000 2.189 224 R HA -0.073 4.265 4.340 -0.003 0.000 0.223 224 R C 0.005 176.298 176.300 -0.012 0.000 1.092 224 R CA 0.924 57.019 56.100 -0.007 0.000 0.989 224 R CB 0.033 30.328 30.300 -0.007 0.000 0.876 224 R HN 0.030 nan 8.270 nan 0.000 0.457 225 D N -0.818 119.575 120.400 -0.012 0.000 2.381 225 D HA 0.159 4.797 4.640 -0.003 0.000 0.245 225 D C -2.335 173.956 176.300 -0.014 0.000 1.297 225 D CA -2.151 51.839 54.000 -0.018 0.000 0.931 225 D CB 1.518 42.303 40.800 -0.026 0.000 1.334 225 D HN -0.210 nan 8.370 nan 0.000 0.535 226 P HA -0.007 nan 4.420 nan 0.000 0.239 226 P C 1.166 178.457 177.300 -0.015 0.000 1.184 226 P CA 0.764 63.857 63.100 -0.012 0.000 0.760 226 P CB 0.079 31.771 31.700 -0.013 0.000 0.884 227 T N -4.211 110.331 114.554 -0.020 0.000 3.148 227 T HA 0.079 4.427 4.350 -0.003 0.000 0.253 227 T C 1.340 176.025 174.700 -0.026 0.000 1.134 227 T CA 0.477 62.561 62.100 -0.026 0.000 1.051 227 T CB -0.409 68.439 68.868 -0.032 0.000 0.959 227 T HN 0.032 nan 8.240 nan 0.000 0.525 228 K N 0.909 121.299 120.400 -0.016 0.000 2.353 228 K HA 0.235 4.553 4.320 -0.003 0.000 0.195 228 K C -0.091 176.527 176.600 0.030 0.000 1.031 228 K CA -0.137 56.149 56.287 -0.001 0.000 1.079 228 K CB 0.184 32.681 32.500 -0.006 0.000 0.857 228 K HN 0.362 nan 8.250 nan 0.000 0.535 229 N N 1.368 120.076 118.700 0.013 0.000 2.493 229 N HA 0.074 4.812 4.740 -0.003 0.000 0.275 229 N C 0.337 175.843 175.510 -0.006 0.000 1.186 229 N CA 0.049 53.106 53.050 0.010 0.000 0.978 229 N CB 1.009 39.497 38.487 0.001 0.000 1.184 229 N HN -0.035 nan 8.380 nan 0.000 0.487 230 D N -0.194 120.197 120.400 -0.014 0.000 2.348 230 D HA 0.286 4.925 4.640 -0.003 0.000 0.283 230 D C -0.029 176.250 176.300 -0.035 0.000 1.096 230 D CA 0.467 54.449 54.000 -0.030 0.000 0.863 230 D CB 1.520 42.297 40.800 -0.039 0.000 1.465 230 D HN 0.361 nan 8.370 nan 0.000 0.515 231 I N 2.745 123.294 120.570 -0.036 0.000 2.569 231 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 231 I C -2.560 173.536 176.117 -0.035 0.000 1.088 231 I CA -2.020 59.257 61.300 -0.040 0.000 1.047 231 I CB 3.215 41.184 38.000 -0.052 0.000 1.237 231 I HN -0.305 nan 8.210 nan 0.000 0.421 232 P HA 0.130 nan 4.420 nan 0.000 0.277 232 P C 0.724 178.004 177.300 -0.032 0.000 1.240 232 P CA -0.222 62.861 63.100 -0.028 0.000 0.798 232 P CB 1.310 32.994 31.700 -0.025 0.000 0.979 233 G N 1.675 110.459 108.800 -0.027 0.000 2.470 233 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.220 233 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.220 233 G C 1.221 176.103 174.900 -0.030 0.000 1.121 233 G CA 0.573 45.656 45.100 -0.028 0.000 0.766 233 G HN 0.376 nan 8.290 nan 0.000 0.553 234 M N -0.103 119.480 119.600 -0.028 0.000 2.446 234 M HA 0.035 4.513 4.480 -0.003 0.000 0.263 234 M C 2.024 178.299 176.300 -0.042 0.000 1.066 234 M CA 0.724 56.007 55.300 -0.029 0.000 1.087 234 M CB -0.190 32.395 32.600 -0.026 0.000 1.406 234 M HN 0.219 nan 8.290 nan 0.000 0.459 235 C N -1.187 118.083 119.300 -0.049 0.000 2.634 235 C HA 0.240 4.699 4.460 -0.003 0.000 0.268 235 C C 1.050 175.994 174.990 -0.077 0.000 1.322 235 C CA -0.658 58.322 59.018 -0.065 0.000 1.737 235 C CB -0.327 27.375 27.740 -0.063 0.000 1.976 235 C HN 0.140 nan 8.230 nan 0.000 0.547 236 V N 1.821 121.693 119.914 -0.070 0.000 2.532 236 V HA 0.280 4.398 4.120 -0.003 0.000 0.295 236 V C -0.121 175.919 176.094 -0.091 0.000 1.041 236 V CA 0.194 62.444 62.300 -0.083 0.000 0.926 236 V CB 1.724 33.506 31.823 -0.069 0.000 0.992 236 V HN 0.266 nan 8.190 nan 0.000 0.457 237 D N 1.734 122.044 120.400 -0.151 0.000 2.423 237 D HA 0.473 5.112 4.640 -0.003 0.000 0.212 237 D C 0.373 176.612 176.300 -0.103 0.000 1.060 237 D CA 0.738 54.617 54.000 -0.202 0.000 0.872 237 D CB 0.736 41.184 40.800 -0.586 0.000 1.012 237 D HN 0.720 nan 8.370 nan 0.000 0.503 238 A N 0.460 123.234 122.820 -0.077 0.000 2.465 238 A HA 0.577 4.895 4.320 -0.003 0.000 0.292 238 A C -1.315 176.266 177.584 -0.005 0.000 1.041 238 A CA -0.549 51.503 52.037 0.026 0.000 0.718 238 A CB 1.359 20.438 19.000 0.131 0.000 1.266 238 A HN -0.059 nan 8.150 nan 0.000 0.403 239 V N 2.293 122.208 119.914 0.001 0.000 2.483 239 V HA 0.625 4.743 4.120 -0.003 0.000 0.295 239 V C -0.468 175.622 176.094 -0.007 0.000 1.035 239 V CA -0.395 61.893 62.300 -0.020 0.000 0.896 239 V CB 1.687 33.496 31.823 -0.023 0.000 0.986 239 V HN 0.725 nan 8.190 nan 0.000 0.447 240 V N 5.795 125.697 119.914 -0.019 0.000 2.525 240 V HA 0.365 4.483 4.120 -0.003 0.000 0.299 240 V C -0.485 175.604 176.094 -0.008 0.000 1.034 240 V CA -0.658 61.639 62.300 -0.004 0.000 0.863 240 V CB 1.767 33.589 31.823 -0.000 0.000 0.999 240 V HN 0.677 nan 8.190 nan 0.000 0.423 241 L N 4.977 126.207 121.223 0.012 0.000 2.361 241 L HA 0.716 5.054 4.340 -0.003 0.000 0.278 241 L C 0.430 177.345 176.870 0.076 0.000 1.113 241 L CA 0.494 55.350 54.840 0.026 0.000 0.849 241 L CB 0.810 42.887 42.059 0.030 0.000 1.155 241 L HN 0.842 nan 8.230 nan 0.000 0.452 242 A N 6.469 129.354 122.820 0.108 0.000 2.969 242 A HA 0.564 4.883 4.320 -0.003 0.000 0.303 242 A C -2.709 175.060 177.584 0.307 0.000 1.198 242 A CA -0.937 51.237 52.037 0.229 0.000 0.819 242 A CB 0.028 19.072 19.000 0.073 0.000 1.385 242 A HN 0.561 nan 8.150 nan 0.000 0.479 243 P HA 0.232 nan 4.420 nan 0.000 0.265 243 P C -0.300 177.276 177.300 0.461 0.000 1.193 243 P CA 0.924 64.190 63.100 0.278 0.000 0.765 243 P CB -0.136 31.715 31.700 0.251 0.000 0.823 244 Y N 0.476 120.871 120.300 0.158 0.000 3.825 244 Y HA -0.216 4.333 4.550 -0.002 0.000 0.221 244 Y C 1.747 177.712 175.900 0.109 0.000 1.195 244 Y CA 0.949 59.012 58.100 -0.062 0.000 1.699 244 Y CB -2.460 35.822 38.460 -0.297 0.000 1.531 244 Y HN 0.582 nan 8.280 nan 0.000 0.640 245 G N -0.685 108.245 108.800 0.217 0.000 2.776 245 G HA2 0.190 4.148 3.960 -0.003 0.000 0.209 245 G HA3 0.190 4.148 3.960 -0.003 0.000 0.209 245 G C 1.253 175.863 174.900 -0.483 0.000 1.145 245 G CA 0.573 45.545 45.100 -0.213 0.000 0.791 245 G HN 0.680 nan 8.290 nan 0.000 0.530 246 A N -0.706 121.889 122.820 -0.374 0.000 2.343 246 A HA 0.260 4.578 4.320 -0.003 0.000 0.223 246 A C 0.944 178.645 177.584 0.195 0.000 1.214 246 A CA -0.433 51.463 52.037 -0.234 0.000 0.900 246 A CB -0.320 18.509 19.000 -0.284 0.000 0.942 246 A HN 0.441 nan 8.150 nan 0.000 0.507 247 H N 1.989 121.124 119.070 0.108 0.000 3.115 247 H HA 0.014 4.568 4.556 -0.003 0.000 0.324 247 H C -1.870 173.402 175.328 -0.095 0.000 1.007 247 H CA 0.035 56.119 56.048 0.059 0.000 1.385 247 H CB 1.149 30.898 29.762 -0.022 0.000 1.351 247 H HN 0.132 nan 8.280 nan 0.000 0.592 248 P HA 0.001 nan 4.420 nan 0.000 0.256 248 P C -0.273 177.028 177.300 0.002 0.000 1.384 248 P CA -0.111 62.580 63.100 -0.682 0.000 0.879 248 P CB -0.075 31.253 31.700 -0.621 0.000 1.403 249 S N -0.911 114.927 115.700 0.230 0.000 2.585 249 S HA 0.302 4.770 4.470 -0.003 0.000 0.277 249 S C 0.339 175.103 174.600 0.273 0.000 1.241 249 S CA -0.622 57.758 58.200 0.299 0.000 1.041 249 S CB 0.964 64.328 63.200 0.274 0.000 0.987 249 S HN 0.049 nan 8.310 nan 0.000 0.512 250 Q N 0.206 120.123 119.800 0.194 0.000 2.584 250 Q HA 0.336 4.674 4.340 -0.003 0.000 0.235 250 Q C -0.602 175.329 176.000 -0.115 0.000 1.079 250 Q CA -0.139 55.680 55.803 0.026 0.000 0.977 250 Q CB 0.450 29.148 28.738 -0.067 0.000 1.293 250 Q HN 0.735 nan 8.270 nan 0.000 0.553 251 C N 1.794 120.855 119.300 -0.397 0.000 2.599 251 C HA 0.269 4.727 4.460 -0.003 0.000 0.354 251 C C -1.123 173.702 174.990 -0.275 0.000 1.092 251 C CA -0.793 57.965 59.018 -0.433 0.000 1.280 251 C CB -0.218 26.937 27.740 -0.975 0.000 1.829 251 C HN 0.816 nan 8.230 nan 0.000 0.454 252 Y N 4.787 125.003 120.300 -0.141 0.000 2.810 252 Y HA 0.382 4.930 4.550 -0.002 0.000 0.332 252 Y C 1.435 177.388 175.900 0.089 0.000 1.243 252 Y CA 2.547 60.636 58.100 -0.019 0.000 1.537 252 Y CB 0.654 39.130 38.460 0.028 0.000 1.265 252 Y HN 1.194 nan 8.280 nan 0.000 0.572 253 G N 3.752 112.244 108.800 -0.513 0.000 2.267 253 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.257 253 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.257 253 G C 0.532 175.461 174.900 0.047 0.000 0.998 253 G CA 0.698 45.726 45.100 -0.119 0.000 0.620 253 G HN 0.650 nan 8.290 nan 0.000 0.529 254 L N -1.499 119.681 121.223 -0.072 0.000 2.924 254 L HA 0.478 4.817 4.340 -0.003 0.000 0.172 254 L C 1.114 177.991 176.870 0.012 0.000 1.292 254 L CA 0.342 55.152 54.840 -0.051 0.000 0.870 254 L CB -0.210 41.735 42.059 -0.191 0.000 1.305 254 L HN 0.403 nan 8.230 nan 0.000 0.535 255 Y N -1.834 118.455 120.300 -0.018 0.000 2.536 255 Y HA 0.657 5.205 4.550 -0.002 0.000 0.347 255 Y C -0.809 175.124 175.900 0.055 0.000 1.000 255 Y CA -1.622 56.510 58.100 0.053 0.000 1.051 255 Y CB 0.651 39.178 38.460 0.112 0.000 1.259 255 Y HN -0.075 nan 8.280 nan 0.000 0.468 256 D N 0.293 120.835 120.400 0.238 0.000 2.423 256 D HA 0.169 4.808 4.640 -0.003 0.000 0.255 256 D C -0.739 175.689 176.300 0.213 0.000 1.174 256 D CA -0.302 53.751 54.000 0.088 0.000 1.008 256 D CB 0.544 41.422 40.800 0.130 0.000 1.101 256 D HN 0.514 nan 8.370 nan 0.000 0.516 257 Y N -0.619 119.801 120.300 0.200 0.000 2.336 257 Y HA 0.338 4.886 4.550 -0.003 0.000 0.331 257 Y C 0.312 176.281 175.900 0.114 0.000 1.211 257 Y CA -1.478 56.712 58.100 0.151 0.000 1.346 257 Y CB -0.123 38.408 38.460 0.118 0.000 1.271 257 Y HN 0.045 nan 8.280 nan 0.000 0.538 258 D N 2.211 122.765 120.400 0.257 0.000 2.441 258 D HA 0.127 4.766 4.640 -0.003 0.000 0.221 258 D C 0.433 176.808 176.300 0.124 0.000 1.156 258 D CA 0.171 54.268 54.000 0.163 0.000 0.896 258 D CB -0.211 40.611 40.800 0.038 0.000 1.028 258 D HN 0.824 nan 8.370 nan 0.000 0.509 259 N N 2.999 121.763 118.700 0.107 0.000 2.058 259 N HA -0.119 4.619 4.740 -0.003 0.000 0.191 259 N C -1.088 174.453 175.510 0.051 0.000 1.037 259 N CA 0.728 53.781 53.050 0.004 0.000 0.848 259 N CB -0.086 38.387 38.487 -0.023 0.000 1.021 259 N HN 0.355 nan 8.380 nan 0.000 0.422 260 P HA -0.173 nan 4.420 nan 0.000 0.217 260 P C 0.909 178.277 177.300 0.113 0.000 1.151 260 P CA 1.075 64.231 63.100 0.095 0.000 0.849 260 P CB -0.008 31.761 31.700 0.115 0.000 0.787 261 F N -0.984 118.962 119.950 -0.005 0.000 2.367 261 F HA 0.002 4.527 4.527 -0.003 0.000 0.298 261 F C 1.912 177.689 175.800 -0.038 0.000 1.094 261 F CA 0.926 58.904 58.000 -0.036 0.000 1.409 261 F CB -0.372 38.573 39.000 -0.091 0.000 1.064 261 F HN -0.239 nan 8.300 nan 0.000 0.528 262 L N -0.129 121.180 121.223 0.143 0.000 2.109 262 L HA -0.170 4.169 4.340 -0.003 0.000 0.207 262 L C 2.355 179.239 176.870 0.024 0.000 1.086 262 L CA 1.117 56.003 54.840 0.075 0.000 0.760 262 L CB -0.547 41.525 42.059 0.022 0.000 0.910 262 L HN -0.003 nan 8.230 nan 0.000 0.437 263 K N -0.271 120.127 120.400 -0.003 0.000 2.026 263 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 263 K C 2.074 178.636 176.600 -0.063 0.000 1.048 263 K CA 1.175 57.447 56.287 -0.024 0.000 0.929 263 K CB -0.383 32.110 32.500 -0.011 0.000 0.713 263 K HN 0.089 nan 8.250 nan 0.000 0.439 264 V N 0.929 120.788 119.914 -0.091 0.000 2.252 264 V HA -0.295 3.823 4.120 -0.003 0.000 0.249 264 V C 2.157 178.104 176.094 -0.245 0.000 1.056 264 V CA 1.920 64.140 62.300 -0.133 0.000 1.022 264 V CB -0.559 31.168 31.823 -0.161 0.000 0.641 264 V HN 0.273 nan 8.190 nan 0.000 0.445 265 Y N 1.245 121.269 120.300 -0.460 0.000 2.274 265 Y HA -0.257 4.292 4.550 -0.003 0.000 0.290 265 Y C 2.288 178.005 175.900 -0.303 0.000 1.145 265 Y CA 1.992 59.728 58.100 -0.606 0.000 1.203 265 Y CB -0.416 37.735 38.460 -0.515 0.000 0.984 265 Y HN 0.523 nan 8.280 nan 0.000 0.533 266 D N 0.078 120.368 120.400 -0.183 0.000 2.087 266 D HA -0.253 4.385 4.640 -0.003 0.000 0.192 266 D C 1.984 178.163 176.300 -0.202 0.000 0.993 266 D CA 2.385 56.294 54.000 -0.152 0.000 0.828 266 D CB -0.185 40.583 40.800 -0.053 0.000 0.968 266 D HN 0.451 nan 8.370 nan 0.000 0.448 267 K N -0.110 120.195 120.400 -0.159 0.000 2.103 267 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 267 K C 2.077 178.588 176.600 -0.148 0.000 1.052 267 K CA 1.043 57.258 56.287 -0.120 0.000 0.945 267 K CB -0.786 31.673 32.500 -0.067 0.000 0.722 267 K HN 0.113 nan 8.250 nan 0.000 0.443 268 V N 2.183 121.968 119.914 -0.215 0.000 2.407 268 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 268 V C 2.331 178.301 176.094 -0.206 0.000 1.055 268 V CA 2.141 64.327 62.300 -0.191 0.000 1.049 268 V CB -0.600 31.070 31.823 -0.255 0.000 0.662 268 V HN 0.686 nan 8.190 nan 0.000 0.455 269 S N -0.898 114.554 115.700 -0.413 0.000 2.561 269 S HA -0.060 4.408 4.470 -0.003 0.000 0.225 269 S C 1.685 176.176 174.600 -0.182 0.000 0.977 269 S CA 0.438 58.434 58.200 -0.340 0.000 0.926 269 S CB -0.385 62.386 63.200 -0.714 0.000 0.769 269 S HN 0.602 nan 8.310 nan 0.000 0.533 270 K N 1.571 121.890 120.400 -0.135 0.000 2.281 270 K HA -0.049 4.269 4.320 -0.003 0.000 0.203 270 K C 0.895 177.474 176.600 -0.036 0.000 1.046 270 K CA 1.369 57.611 56.287 -0.074 0.000 0.938 270 K CB -0.258 32.208 32.500 -0.057 0.000 0.737 270 K HN 0.694 nan 8.250 nan 0.000 0.458 271 T N -3.400 111.148 114.554 -0.010 0.000 2.912 271 T HA 0.169 4.518 4.350 -0.003 0.000 0.299 271 T C 0.457 175.214 174.700 0.095 0.000 1.052 271 T CA -0.951 61.167 62.100 0.030 0.000 0.996 271 T CB 2.273 71.161 68.868 0.034 0.000 1.070 271 T HN -0.120 nan 8.240 nan 0.000 0.465 272 Q N 0.905 120.774 119.800 0.116 0.000 2.224 272 Q HA -0.064 4.275 4.340 -0.003 0.000 0.203 272 Q C 1.952 178.110 176.000 0.262 0.000 0.970 272 Q CA 1.921 57.860 55.803 0.227 0.000 0.865 272 Q CB -0.099 28.764 28.738 0.208 0.000 0.922 272 Q HN 0.864 nan 8.270 nan 0.000 0.445 273 E N -0.080 120.216 120.200 0.161 0.000 2.017 273 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 273 E C 0.960 177.651 176.600 0.152 0.000 0.997 273 E CA 1.631 58.111 56.400 0.132 0.000 0.804 273 E CB -0.110 29.639 29.700 0.082 0.000 0.757 273 E HN 0.423 nan 8.360 nan 0.000 0.448 274 D N 0.060 120.544 120.400 0.141 0.000 2.117 274 D HA -0.144 4.494 4.640 -0.003 0.000 0.197 274 D C 1.761 178.187 176.300 0.209 0.000 0.987 274 D CA 0.792 54.877 54.000 0.142 0.000 0.829 274 D CB -0.589 40.265 40.800 0.091 0.000 0.961 274 D HN 0.215 nan 8.370 nan 0.000 0.460 275 F N 2.416 122.403 119.950 0.062 0.000 2.025 275 F HA -0.251 4.274 4.527 -0.003 0.000 0.297 275 F C 1.776 177.704 175.800 0.214 0.000 1.132 275 F CA 1.750 59.802 58.000 0.087 0.000 1.191 275 F CB -0.261 38.771 39.000 0.053 0.000 0.963 275 F HN -0.191 nan 8.300 nan 0.000 0.481 276 D N 0.592 121.112 120.400 0.201 0.000 2.190 276 D HA -0.204 4.435 4.640 -0.003 0.000 0.200 276 D C 2.339 178.682 176.300 0.071 0.000 0.992 276 D CA 1.501 55.548 54.000 0.079 0.000 0.854 276 D CB -0.771 40.130 40.800 0.168 0.000 0.936 276 D HN 0.445 nan 8.370 nan 0.000 0.462 277 A N 0.322 123.213 122.820 0.118 0.000 1.898 277 A HA -0.155 4.164 4.320 -0.003 0.000 0.216 277 A C 2.121 179.796 177.584 0.152 0.000 1.181 277 A CA 0.975 53.081 52.037 0.116 0.000 0.620 277 A CB -0.987 18.085 19.000 0.120 0.000 0.819 277 A HN 0.252 nan 8.150 nan 0.000 0.442 278 F N 0.507 120.480 119.950 0.038 0.000 2.102 278 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 278 F C 2.407 178.275 175.800 0.114 0.000 1.105 278 F CA 1.903 59.977 58.000 0.124 0.000 1.239 278 F CB -0.518 38.517 39.000 0.058 0.000 0.991 278 F HN 0.290 nan 8.300 nan 0.000 0.474 279 C N 0.775 120.152 119.300 0.128 0.000 2.419 279 C HA -0.125 4.333 4.460 -0.003 0.000 0.281 279 C C 2.747 177.829 174.990 0.154 0.000 1.336 279 C CA 1.109 60.133 59.018 0.010 0.000 1.770 279 C CB -1.221 26.495 27.740 -0.040 0.000 1.929 279 C HN 0.494 nan 8.230 nan 0.000 0.509 280 K N 1.110 121.625 120.400 0.191 0.000 2.031 280 K HA -0.167 4.152 4.320 -0.003 0.000 0.205 280 K C 2.140 178.763 176.600 0.039 0.000 1.049 280 K CA 1.419 57.828 56.287 0.204 0.000 0.939 280 K CB -0.244 32.311 32.500 0.092 0.000 0.717 280 K HN 0.555 nan 8.250 nan 0.000 0.438 281 E N -0.620 119.534 120.200 -0.078 0.000 2.051 281 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 281 E C 1.493 177.854 176.600 -0.398 0.000 0.991 281 E CA 1.501 57.733 56.400 -0.279 0.000 0.799 281 E CB -0.090 29.362 29.700 -0.413 0.000 0.748 281 E HN 0.423 nan 8.360 nan 0.000 0.449 282 W N -0.675 120.470 121.300 -0.259 0.000 2.863 282 W HA 0.109 4.767 4.660 -0.002 0.000 0.258 282 W C 1.652 178.096 176.519 -0.126 0.000 1.298 282 W CA -0.193 57.068 57.345 -0.139 0.000 1.451 282 W CB 0.508 29.819 29.460 -0.248 0.000 1.107 282 W HN -0.010 nan 8.180 nan 0.000 0.641 283 V N -1.957 117.836 119.914 -0.202 0.000 3.134 283 V HA 0.006 4.124 4.120 -0.003 0.000 0.222 283 V C 1.361 177.195 176.094 -0.434 0.000 1.247 283 V CA 0.553 62.537 62.300 -0.527 0.000 1.281 283 V CB -0.720 30.401 31.823 -1.170 0.000 1.169 283 V HN -0.159 nan 8.190 nan 0.000 0.512 284 F N 1.023 120.931 119.950 -0.070 0.000 2.325 284 F HA 0.005 4.530 4.527 -0.003 0.000 0.299 284 F C 1.965 177.747 175.800 -0.029 0.000 1.090 284 F CA 1.077 59.053 58.000 -0.039 0.000 1.392 284 F CB -0.368 38.605 39.000 -0.045 0.000 1.053 284 F HN 0.187 nan 8.300 nan 0.000 0.521 285 D N -0.016 120.433 120.400 0.081 0.000 2.323 285 D HA 0.091 4.730 4.640 -0.003 0.000 0.209 285 D C 0.576 176.875 176.300 -0.000 0.000 0.973 285 D CA 0.531 54.544 54.000 0.021 0.000 0.874 285 D CB 0.133 40.908 40.800 -0.041 0.000 0.930 285 D HN 0.120 nan 8.370 nan 0.000 0.521 286 L N 1.127 122.358 121.223 0.012 0.000 2.292 286 L HA 0.235 4.574 4.340 -0.003 0.000 0.284 286 L C 1.673 178.578 176.870 0.058 0.000 1.065 286 L CA -0.344 54.521 54.840 0.042 0.000 0.806 286 L CB 1.971 44.103 42.059 0.122 0.000 1.175 286 L HN -0.207 nan 8.230 nan 0.000 0.431 287 K N 1.361 121.790 120.400 0.048 0.000 2.062 287 K HA -0.096 4.223 4.320 -0.003 0.000 0.205 287 K C -0.063 176.576 176.600 0.065 0.000 1.051 287 K CA 1.468 57.784 56.287 0.048 0.000 0.941 287 K CB 0.352 32.871 32.500 0.031 0.000 0.719 287 K HN 0.899 nan 8.250 nan 0.000 0.440 288 D N -3.824 116.627 120.400 0.084 0.000 2.838 288 D HA -0.010 4.628 4.640 -0.003 0.000 0.334 288 D C 0.474 176.870 176.300 0.159 0.000 1.315 288 D CA -0.636 53.429 54.000 0.109 0.000 0.917 288 D CB 0.062 40.911 40.800 0.081 0.000 1.435 288 D HN -0.101 nan 8.370 nan 0.000 0.517 289 H N -0.561 118.534 119.070 0.043 0.000 2.457 289 H HA 0.055 4.609 4.556 -0.003 0.000 0.294 289 H C 0.512 175.891 175.328 0.085 0.000 1.064 289 H CA 2.107 58.179 56.048 0.041 0.000 1.330 289 H CB -0.097 29.653 29.762 -0.019 0.000 1.395 289 H HN 0.444 nan 8.280 nan 0.000 0.541 290 D N -0.279 120.084 120.400 -0.062 0.000 2.149 290 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 290 D C 2.019 178.271 176.300 -0.080 0.000 0.972 290 D CA 1.134 55.067 54.000 -0.111 0.000 0.835 290 D CB 0.094 40.863 40.800 -0.050 0.000 0.966 290 D HN 0.522 nan 8.370 nan 0.000 0.476 291 E N -0.262 119.932 120.200 -0.010 0.000 2.077 291 E HA -0.218 4.131 4.350 -0.003 0.000 0.193 291 E C 1.809 178.411 176.600 0.002 0.000 0.989 291 E CA 0.692 57.088 56.400 -0.006 0.000 0.800 291 E CB -0.205 29.510 29.700 0.025 0.000 0.746 291 E HN 0.419 nan 8.360 nan 0.000 0.452 292 Y N 1.692 121.964 120.300 -0.046 0.000 2.128 292 Y HA -0.240 4.308 4.550 -0.003 0.000 0.284 292 Y C 2.109 177.943 175.900 -0.110 0.000 1.154 292 Y CA 1.495 59.601 58.100 0.011 0.000 1.149 292 Y CB -0.276 38.236 38.460 0.087 0.000 0.976 292 Y HN -0.058 nan 8.280 nan 0.000 0.505 293 L N 0.081 121.193 121.223 -0.185 0.000 2.017 293 L HA -0.284 4.054 4.340 -0.003 0.000 0.208 293 L C 2.187 178.880 176.870 -0.295 0.000 1.073 293 L CA 1.536 56.176 54.840 -0.334 0.000 0.745 293 L CB -0.656 41.192 42.059 -0.352 0.000 0.894 293 L HN 0.319 nan 8.230 nan 0.000 0.432 294 N N 0.043 118.620 118.700 -0.204 0.000 2.188 294 N HA -0.198 4.541 4.740 -0.003 0.000 0.184 294 N C 1.755 177.166 175.510 -0.164 0.000 1.018 294 N CA 1.067 54.018 53.050 -0.164 0.000 0.858 294 N CB -0.131 38.285 38.487 -0.118 0.000 0.989 294 N HN 0.316 nan 8.380 nan 0.000 0.426 295 K N 1.050 121.343 120.400 -0.177 0.000 2.057 295 K HA -0.035 4.283 4.320 -0.003 0.000 0.207 295 K C 2.089 178.604 176.600 -0.142 0.000 1.049 295 K CA 0.732 56.909 56.287 -0.183 0.000 0.931 295 K CB -0.054 32.299 32.500 -0.245 0.000 0.714 295 K HN 0.055 nan 8.250 nan 0.000 0.440 296 L N -0.380 120.721 121.223 -0.202 0.000 1.994 296 L HA -0.059 4.280 4.340 -0.003 0.000 0.208 296 L C 0.962 177.740 176.870 -0.154 0.000 1.071 296 L CA 1.075 55.804 54.840 -0.184 0.000 0.745 296 L CB -0.392 41.400 42.059 -0.445 0.000 0.892 296 L HN 0.535 nan 8.230 nan 0.000 0.431 297 G N -3.091 105.589 108.800 -0.200 0.000 2.697 297 G HA2 0.122 4.080 3.960 -0.003 0.000 0.684 297 G HA3 0.122 4.080 3.960 -0.003 0.000 0.684 297 G C 0.183 174.974 174.900 -0.183 0.000 1.274 297 G CA -0.349 44.659 45.100 -0.153 0.000 0.806 297 G HN 0.222 nan 8.290 nan 0.000 0.644 298 A N 0.998 123.732 122.820 -0.143 0.000 1.841 298 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 298 A C 2.867 180.380 177.584 -0.119 0.000 1.199 298 A CA 3.682 55.636 52.037 -0.137 0.000 0.621 298 A CB -1.370 17.576 19.000 -0.089 0.000 0.835 298 A HN 2.384 nan 8.150 nan 0.000 0.445 299 T N -1.708 112.800 114.554 -0.077 0.000 2.849 299 T HA -0.206 4.142 4.350 -0.003 0.000 0.270 299 T C 1.835 176.496 174.700 -0.066 0.000 1.066 299 T CA 1.587 63.657 62.100 -0.050 0.000 1.130 299 T CB -0.336 68.517 68.868 -0.024 0.000 0.864 299 T HN 0.509 nan 8.240 nan 0.000 0.481 300 R N 1.479 121.922 120.500 -0.096 0.000 2.088 300 R HA 0.039 4.377 4.340 -0.003 0.000 0.232 300 R C 2.411 178.628 176.300 -0.138 0.000 1.136 300 R CA 1.566 57.606 56.100 -0.101 0.000 0.926 300 R CB -0.984 29.241 30.300 -0.124 0.000 0.837 300 R HN 0.462 nan 8.270 nan 0.000 0.429 301 L N 0.186 121.254 121.223 -0.259 0.000 2.042 301 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 301 L C 2.582 179.393 176.870 -0.099 0.000 1.076 301 L CA 1.490 56.119 54.840 -0.353 0.000 0.749 301 L CB -0.545 41.003 42.059 -0.853 0.000 0.893 301 L HN 0.289 nan 8.230 nan 0.000 0.432 302 I N 0.073 120.604 120.570 -0.066 0.000 2.194 302 I HA -0.336 3.833 4.170 -0.003 0.000 0.246 302 I C 1.939 178.091 176.117 0.057 0.000 1.093 302 I CA 1.443 62.768 61.300 0.041 0.000 1.355 302 I CB -0.450 37.566 38.000 0.026 0.000 1.046 302 I HN 0.403 nan 8.210 nan 0.000 0.413 303 N N 0.697 119.388 118.700 -0.014 0.000 2.571 303 N HA -0.029 4.710 4.740 -0.003 0.000 0.189 303 N C 1.569 176.842 175.510 -0.395 0.000 1.154 303 N CA 0.650 53.633 53.050 -0.111 0.000 0.907 303 N CB 0.245 38.678 38.487 -0.090 0.000 0.977 303 N HN 0.446 nan 8.380 nan 0.000 0.449 304 L N 0.431 121.586 121.223 -0.113 0.000 2.477 304 L HA 0.082 4.420 4.340 -0.003 0.000 0.220 304 L C 0.597 177.568 176.870 0.170 0.000 1.106 304 L CA 0.222 55.051 54.840 -0.019 0.000 0.851 304 L CB -0.030 42.142 42.059 0.189 0.000 0.994 304 L HN -0.070 nan 8.230 nan 0.000 0.462 305 K N 1.267 121.822 120.400 0.260 0.000 2.543 305 K HA -0.014 4.304 4.320 -0.003 0.000 0.279 305 K C -0.219 176.575 176.600 0.323 0.000 1.001 305 K CA -0.148 56.331 56.287 0.319 0.000 1.088 305 K CB 0.710 33.363 32.500 0.254 0.000 0.863 305 K HN -0.120 nan 8.250 nan 0.000 0.488 306 V N 4.622 124.637 119.914 0.169 0.000 2.521 306 V HA -0.016 4.103 4.120 -0.003 0.000 0.286 306 V C 0.260 176.339 176.094 -0.025 0.000 1.034 306 V CA -0.285 62.043 62.300 0.047 0.000 1.045 306 V CB 1.192 32.991 31.823 -0.039 0.000 0.974 306 V HN 0.409 nan 8.190 nan 0.000 0.480 307 V N 8.767 128.611 119.914 -0.116 0.000 2.461 307 V HA 0.223 4.342 4.120 -0.003 0.000 0.275 307 V C -2.053 173.941 176.094 -0.167 0.000 1.047 307 V CA -1.669 60.539 62.300 -0.153 0.000 0.955 307 V CB 1.274 32.958 31.823 -0.232 0.000 0.988 307 V HN 0.785 nan 8.190 nan 0.000 0.471 308 P HA 0.275 nan 4.420 nan 0.000 0.264 308 P C 0.946 178.168 177.300 -0.129 0.000 1.193 308 P CA 1.309 64.339 63.100 -0.117 0.000 0.763 308 P CB 0.724 32.374 31.700 -0.084 0.000 0.810 309 G N 2.087 110.808 108.800 -0.131 0.000 2.313 309 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.215 309 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.215 309 G C 0.686 175.491 174.900 -0.159 0.000 1.023 309 G CA 0.083 45.111 45.100 -0.120 0.000 0.626 309 G HN 0.457 nan 8.290 nan 0.000 0.503 310 L N -0.054 121.004 121.223 -0.275 0.000 2.349 310 L HA 0.490 4.828 4.340 -0.003 0.000 0.200 310 L C 2.433 179.078 176.870 -0.375 0.000 1.064 310 L CA 1.251 55.800 54.840 -0.486 0.000 0.821 310 L CB -0.146 41.323 42.059 -0.984 0.000 1.027 310 L HN 1.229 nan 8.230 nan 0.000 0.476 311 G N -0.358 108.251 108.800 -0.318 0.000 2.194 311 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.236 311 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.236 311 G C 0.008 174.856 174.900 -0.087 0.000 0.987 311 G CA 0.285 45.269 45.100 -0.194 0.000 0.635 311 G HN 0.418 nan 8.290 nan 0.000 0.520 312 Y N -1.213 119.051 120.300 -0.061 0.000 2.638 312 Y HA 0.831 5.379 4.550 -0.003 0.000 0.339 312 Y C -0.030 175.880 175.900 0.017 0.000 1.084 312 Y CA -1.927 56.154 58.100 -0.032 0.000 1.068 312 Y CB 0.651 39.095 38.460 -0.028 0.000 1.294 312 Y HN 0.247 nan 8.280 nan 0.000 0.480 313 H N 2.831 122.013 119.070 0.186 0.000 2.525 313 H HA 0.671 5.225 4.556 -0.003 0.000 0.339 313 H C -0.742 174.698 175.328 0.187 0.000 1.109 313 H CA 0.076 56.202 56.048 0.130 0.000 1.352 313 H CB 1.254 31.102 29.762 0.144 0.000 1.461 313 H HN 0.915 nan 8.280 nan 0.000 0.533 314 I N 0.536 120.720 120.570 -0.644 0.000 3.263 314 I HA 0.288 4.456 4.170 -0.003 0.000 0.314 314 I C -1.308 174.518 176.117 -0.485 0.000 1.269 314 I CA -1.113 60.027 61.300 -0.267 0.000 0.942 314 I CB 2.347 40.317 38.000 -0.050 0.000 1.305 314 I HN 0.315 nan 8.210 nan 0.000 0.474 315 D N 3.297 123.640 120.400 -0.095 0.000 2.479 315 D HA 0.341 4.980 4.640 -0.003 0.000 0.218 315 D C 0.818 177.102 176.300 -0.028 0.000 1.131 315 D CA -0.477 53.516 54.000 -0.012 0.000 0.916 315 D CB 0.961 41.821 40.800 0.099 0.000 1.022 315 D HN 0.495 nan 8.370 nan 0.000 0.515 316 M N 1.436 120.999 119.600 -0.062 0.000 2.435 316 M HA -0.101 4.378 4.480 -0.003 0.000 0.262 316 M C 1.813 178.106 176.300 -0.011 0.000 1.065 316 M CA 0.934 56.209 55.300 -0.042 0.000 1.076 316 M CB -1.292 31.275 32.600 -0.054 0.000 1.403 316 M HN 0.446 nan 8.290 nan 0.000 0.454 317 T N -3.120 111.438 114.554 0.007 0.000 3.160 317 T HA 0.005 4.353 4.350 -0.003 0.000 0.257 317 T C 1.317 176.029 174.700 0.019 0.000 1.147 317 T CA 0.599 62.709 62.100 0.016 0.000 1.064 317 T CB -0.128 68.756 68.868 0.027 0.000 0.949 317 T HN 0.386 nan 8.240 nan 0.000 0.526 318 K N 0.048 120.459 120.400 0.018 0.000 2.447 318 K HA 0.264 4.583 4.320 -0.003 0.000 0.205 318 K C 0.233 176.843 176.600 0.016 0.000 1.059 318 K CA -0.209 56.092 56.287 0.022 0.000 1.065 318 K CB 0.711 33.231 32.500 0.034 0.000 0.885 318 K HN 0.350 nan 8.250 nan 0.000 0.545 319 E N 0.000 120.204 120.200 0.007 0.000 2.725 319 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 319 E CA 0.000 56.401 56.400 0.002 0.000 0.976 319 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440