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 3fcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALKQISSNK CFGGLQKVFE HDSVELNCKM KFAVYLPPKA ETGKCPALYW DATA SEQUENCE LSGLTCTEQN FISKSGYHQS ASEHGLVVIA PDTSPRGCNI XXXXXXXXFG DATA SEQUENCE TGAGFYVDAT EDPWKTNYRM YSYVTEELPQ LINANFPVDP QRMSIFGHSM DATA SEQUENCE GGHGALICAL KNPGKYKSVS AFAPICNPVL CPWGKKAFSG YLGXXXSKWK DATA SEQUENCE AYDATHLVKS YPXXXLDILI DQGKDDQFLL DGQLLPDNFI AACTEKKIPV DATA SEQUENCE VFRLQEDYDH SYYFIATFIT DHIRHHAKYL NA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 A N 3.019 125.873 122.820 0.058 0.000 2.401 2 A HA 0.711 5.031 4.320 0.000 0.000 0.259 2 A C -0.992 176.665 177.584 0.121 0.000 1.103 2 A CA -0.391 51.683 52.037 0.062 0.000 0.789 2 A CB 0.112 19.151 19.000 0.064 0.000 1.035 2 A HN 0.739 nan 8.150 nan 0.000 0.491 3 L N 1.597 122.883 121.223 0.106 0.000 2.333 3 L HA 0.566 4.906 4.340 0.000 0.000 0.269 3 L C 0.214 177.236 176.870 0.253 0.000 1.010 3 L CA -0.712 54.249 54.840 0.202 0.000 0.818 3 L CB 2.010 44.127 42.059 0.096 0.000 1.306 3 L HN 0.780 nan 8.230 nan 0.000 0.430 4 K N 2.378 122.959 120.400 0.303 0.000 2.339 4 K HA 0.271 4.592 4.320 0.000 0.000 0.264 4 K C -0.763 175.968 176.600 0.219 0.000 0.986 4 K CA -0.565 55.856 56.287 0.222 0.000 0.866 4 K CB 1.534 34.114 32.500 0.133 0.000 1.103 4 K HN 0.553 nan 8.250 nan 0.000 0.441 5 Q N 5.527 125.389 119.800 0.103 0.000 2.293 5 Q HA 0.075 4.416 4.340 0.000 0.000 0.263 5 Q C 0.459 176.325 176.000 -0.223 0.000 1.002 5 Q CA -0.327 55.290 55.803 -0.310 0.000 0.910 5 Q CB 0.729 29.295 28.738 -0.286 0.000 1.185 5 Q HN 0.700 nan 8.270 nan 0.000 0.401 6 I N 1.555 121.949 120.570 -0.294 0.000 2.628 6 I HA 0.012 4.182 4.170 0.000 0.000 0.255 6 I C 0.783 176.804 176.117 -0.160 0.000 1.119 6 I CA 0.846 62.047 61.300 -0.165 0.000 1.448 6 I CB -0.593 37.332 38.000 -0.125 0.000 1.133 6 I HN 0.649 nan 8.210 nan 0.000 0.438 7 S N -0.985 114.581 115.700 -0.223 0.000 2.565 7 S HA 0.615 5.085 4.470 0.000 0.000 0.269 7 S C -0.623 173.872 174.600 -0.176 0.000 1.153 7 S CA -0.640 57.467 58.200 -0.155 0.000 0.835 7 S CB 2.797 65.936 63.200 -0.101 0.000 1.122 7 S HN 0.044 nan 8.310 nan 0.000 0.462 8 S N 1.014 116.650 115.700 -0.105 0.000 2.603 8 S HA 0.629 5.099 4.470 0.000 0.000 0.274 8 S C -2.070 172.506 174.600 -0.041 0.000 1.168 8 S CA -0.639 57.519 58.200 -0.069 0.000 0.963 8 S CB 0.519 63.683 63.200 -0.059 0.000 1.078 8 S HN 0.728 nan 8.310 nan 0.000 0.477 9 N N 3.195 121.883 118.700 -0.021 0.000 2.397 9 N HA 0.235 4.975 4.740 0.000 0.000 0.291 9 N C -1.419 174.081 175.510 -0.017 0.000 1.065 9 N CA -0.725 52.306 53.050 -0.032 0.000 0.884 9 N CB 2.137 40.593 38.487 -0.051 0.000 1.551 9 N HN 0.585 nan 8.380 nan 0.000 0.487 10 K N 0.942 121.323 120.400 -0.030 0.000 2.350 10 K HA 0.296 4.616 4.320 0.000 0.000 0.279 10 K C -0.974 175.593 176.600 -0.055 0.000 1.027 10 K CA -0.025 56.250 56.287 -0.020 0.000 0.969 10 K CB 0.555 33.035 32.500 -0.033 0.000 0.954 10 K HN 0.558 nan 8.250 nan 0.000 0.474 11 C N 5.663 124.967 119.300 0.007 0.000 2.705 11 C HA 0.388 4.848 4.460 0.000 0.000 0.369 11 C C -0.816 174.272 174.990 0.163 0.000 1.069 11 C CA -0.658 58.319 59.018 -0.069 0.000 1.260 11 C CB -0.865 26.700 27.740 -0.293 0.000 1.764 11 C HN 1.059 nan 8.230 nan 0.000 0.469 12 F N 4.777 124.700 119.950 -0.044 0.000 3.004 12 F HA -0.131 4.396 4.527 0.000 0.000 0.264 12 F C 1.566 177.409 175.800 0.072 0.000 0.979 12 F CA 2.207 60.214 58.000 0.010 0.000 0.896 12 F CB -1.161 37.840 39.000 0.001 0.000 0.813 12 F HN 1.472 nan 8.300 nan 0.000 0.804 13 G N -1.487 107.384 108.800 0.118 0.000 2.363 13 G HA2 -0.167 3.793 3.960 0.000 0.000 0.238 13 G HA3 -0.167 3.793 3.960 0.000 0.000 0.238 13 G C 0.861 175.802 174.900 0.067 0.000 1.062 13 G CA 0.102 45.251 45.100 0.082 0.000 0.629 13 G HN 1.328 nan 8.290 nan 0.000 0.514 14 G N -0.618 108.255 108.800 0.122 0.000 2.537 14 G HA2 0.654 4.615 3.960 0.000 0.000 0.297 14 G HA3 0.654 4.615 3.960 0.000 0.000 0.297 14 G C -0.400 174.482 174.900 -0.030 0.000 1.310 14 G CA -0.765 44.281 45.100 -0.089 0.000 1.027 14 G HN 0.754 nan 8.290 nan 0.000 0.505 15 L N 0.147 121.268 121.223 -0.169 0.000 2.325 15 L HA 0.325 4.665 4.340 0.000 0.000 0.281 15 L C -0.355 176.579 176.870 0.107 0.000 1.004 15 L CA -0.761 54.078 54.840 -0.003 0.000 0.823 15 L CB 2.029 44.087 42.059 -0.003 0.000 1.236 15 L HN 0.426 nan 8.230 nan 0.000 0.415 16 Q N 4.297 124.251 119.800 0.256 0.000 2.314 16 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 16 Q C -1.166 174.917 176.000 0.137 0.000 0.975 16 Q CA 0.284 56.278 55.803 0.319 0.000 0.933 16 Q CB 0.791 29.692 28.738 0.270 0.000 1.195 16 Q HN 0.404 nan 8.270 nan 0.000 0.426 17 K N 1.898 122.375 120.400 0.127 0.000 2.295 17 K HA 0.739 5.059 4.320 0.000 0.000 0.239 17 K C -1.213 175.355 176.600 -0.053 0.000 0.991 17 K CA -1.122 55.150 56.287 -0.026 0.000 0.845 17 K CB 2.076 34.566 32.500 -0.017 0.000 1.197 17 K HN 0.341 nan 8.250 nan 0.000 0.441 18 V N 2.311 122.068 119.914 -0.261 0.000 2.709 18 V HA 0.518 4.638 4.120 0.000 0.000 0.308 18 V C -1.232 174.553 176.094 -0.515 0.000 1.062 18 V CA -0.798 61.365 62.300 -0.228 0.000 0.901 18 V CB 1.180 32.937 31.823 -0.111 0.000 1.003 18 V HN 0.575 nan 8.190 nan 0.000 0.425 19 F N 1.536 121.253 119.950 -0.388 0.000 2.593 19 F HA 0.628 5.155 4.527 0.001 0.000 0.320 19 F C 0.124 175.730 175.800 -0.322 0.000 1.060 19 F CA -0.636 57.124 58.000 -0.399 0.000 0.940 19 F CB 2.049 40.694 39.000 -0.591 0.000 1.268 19 F HN 0.449 nan 8.300 nan 0.000 0.475 20 E N 0.661 120.949 120.200 0.147 0.000 2.256 20 E HA 0.499 4.849 4.350 0.000 0.000 0.267 20 E C -1.651 175.175 176.600 0.378 0.000 0.892 20 E CA -0.579 55.951 56.400 0.217 0.000 0.775 20 E CB 1.983 31.760 29.700 0.129 0.000 1.207 20 E HN 0.821 nan 8.360 nan 0.000 0.420 21 H N -0.040 119.193 119.070 0.272 0.000 2.990 21 H HA 0.380 4.937 4.556 0.001 0.000 0.343 21 H C -1.317 174.130 175.328 0.200 0.000 1.270 21 H CA -1.052 55.153 56.048 0.262 0.000 1.118 21 H CB 1.262 31.244 29.762 0.367 0.000 1.861 21 H HN 0.187 nan 8.280 nan 0.000 0.544 22 D N 1.457 121.876 120.400 0.031 0.000 2.339 22 D HA 0.092 4.733 4.640 0.000 0.000 0.241 22 D C -0.421 175.815 176.300 -0.107 0.000 1.183 22 D CA 0.019 53.983 54.000 -0.060 0.000 0.859 22 D CB 1.507 42.334 40.800 0.045 0.000 1.067 22 D HN 0.438 nan 8.370 nan 0.000 0.484 23 S N 2.048 117.596 115.700 -0.254 0.000 2.499 23 S HA 0.121 4.591 4.470 0.000 0.000 0.275 23 S C 1.406 176.037 174.600 0.052 0.000 1.257 23 S CA -0.781 57.388 58.200 -0.053 0.000 1.050 23 S CB 1.039 64.163 63.200 -0.126 0.000 0.937 23 S HN 0.216 nan 8.310 nan 0.000 0.490 24 V N 5.379 125.374 119.914 0.134 0.000 2.379 24 V HA -0.032 4.088 4.120 0.000 0.000 0.245 24 V C 2.435 178.588 176.094 0.097 0.000 1.044 24 V CA 1.406 63.767 62.300 0.102 0.000 1.036 24 V CB -0.576 31.310 31.823 0.105 0.000 0.664 24 V HN 0.766 nan 8.190 nan 0.000 0.453 25 E N 0.268 120.551 120.200 0.139 0.000 2.106 25 E HA -0.057 4.293 4.350 0.000 0.000 0.192 25 E C 1.989 178.630 176.600 0.068 0.000 0.984 25 E CA 1.100 57.575 56.400 0.126 0.000 0.806 25 E CB -0.038 29.780 29.700 0.197 0.000 0.750 25 E HN 0.522 nan 8.360 nan 0.000 0.458 26 L N 0.349 121.579 121.223 0.011 0.000 2.616 26 L HA 0.131 4.471 4.340 0.000 0.000 0.229 26 L C -0.032 176.823 176.870 -0.024 0.000 1.110 26 L CA -0.142 54.666 54.840 -0.054 0.000 0.884 26 L CB -0.073 41.862 42.059 -0.208 0.000 1.115 26 L HN -0.043 nan 8.230 nan 0.000 0.481 27 N N 0.724 119.421 118.700 -0.005 0.000 2.735 27 N HA -0.171 4.569 4.740 0.000 0.000 0.248 27 N C -0.420 175.081 175.510 -0.014 0.000 1.083 27 N CA 1.160 54.212 53.050 0.002 0.000 0.703 27 N CB -1.716 36.782 38.487 0.018 0.000 1.005 27 N HN 0.614 nan 8.380 nan 0.000 0.550 28 C N -3.436 115.837 119.300 -0.044 0.000 3.306 28 C HA 0.512 4.973 4.460 0.000 0.000 0.335 28 C C -0.408 174.529 174.990 -0.088 0.000 1.382 28 C CA -1.463 57.526 59.018 -0.048 0.000 1.254 28 C CB 1.663 29.380 27.740 -0.038 0.000 1.555 28 C HN 0.076 nan 8.230 nan 0.000 0.463 29 K N 1.522 121.887 120.400 -0.058 0.000 2.412 29 K HA 0.402 4.723 4.320 0.000 0.000 0.281 29 K C -0.354 176.205 176.600 -0.068 0.000 1.027 29 K CA 0.425 56.676 56.287 -0.060 0.000 0.989 29 K CB 0.447 32.945 32.500 -0.004 0.000 0.935 29 K HN 0.695 nan 8.250 nan 0.000 0.475 30 M N 2.331 121.876 119.600 -0.092 0.000 2.464 30 M HA 0.309 4.789 4.480 0.000 0.000 0.308 30 M C -0.414 176.047 176.300 0.268 0.000 1.127 30 M CA -0.676 54.639 55.300 0.025 0.000 0.913 30 M CB 2.119 34.673 32.600 -0.076 0.000 1.689 30 M HN 0.348 nan 8.290 nan 0.000 0.445 31 K N 2.728 123.287 120.400 0.264 0.000 2.156 31 K HA 0.773 5.093 4.320 0.000 0.000 0.254 31 K C -1.142 175.723 176.600 0.442 0.000 0.950 31 K CA -0.406 56.047 56.287 0.276 0.000 0.849 31 K CB 1.859 34.443 32.500 0.141 0.000 1.100 31 K HN 0.534 nan 8.250 nan 0.000 0.434 32 F N -1.153 118.989 119.950 0.320 0.000 2.619 32 F HA 0.708 5.236 4.527 0.001 0.000 0.308 32 F C -1.165 174.799 175.800 0.274 0.000 1.097 32 F CA -1.380 56.797 58.000 0.295 0.000 0.953 32 F CB 1.048 40.234 39.000 0.309 0.000 1.287 32 F HN 0.450 nan 8.300 nan 0.000 0.446 33 A N 1.882 124.919 122.820 0.361 0.000 2.303 33 A HA 0.827 5.147 4.320 0.000 0.000 0.317 33 A C -1.228 176.561 177.584 0.342 0.000 1.149 33 A CA -0.781 51.417 52.037 0.268 0.000 0.822 33 A CB 1.273 20.426 19.000 0.256 0.000 1.131 33 A HN 0.891 nan 8.150 nan 0.000 0.493 34 V N 2.119 122.194 119.914 0.268 0.000 2.577 34 V HA 0.272 4.392 4.120 0.000 0.000 0.303 34 V C -1.337 174.886 176.094 0.215 0.000 1.042 34 V CA -0.435 61.956 62.300 0.152 0.000 0.872 34 V CB 1.481 33.214 31.823 -0.150 0.000 0.998 34 V HN 0.815 nan 8.190 nan 0.000 0.423 35 Y N 5.646 126.022 120.300 0.127 0.000 2.335 35 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 35 Y C -0.484 175.474 175.900 0.097 0.000 0.987 35 Y CA -0.894 57.310 58.100 0.174 0.000 1.140 35 Y CB 1.241 39.891 38.460 0.317 0.000 1.173 35 Y HN 0.558 nan 8.280 nan 0.000 0.486 36 L N 10.062 131.017 121.223 -0.447 0.000 2.264 36 L HA 0.420 4.760 4.340 0.000 0.000 0.287 36 L C -2.140 174.344 176.870 -0.643 0.000 1.039 36 L CA -2.011 52.606 54.840 -0.372 0.000 0.829 36 L CB 0.853 42.832 42.059 -0.133 0.000 1.211 36 L HN 0.521 nan 8.230 nan 0.000 0.427 37 P HA 0.203 nan 4.420 nan 0.000 0.275 37 P C -2.267 174.961 177.300 -0.121 0.000 1.266 37 P CA -1.535 61.390 63.100 -0.291 0.000 0.793 37 P CB 0.358 32.069 31.700 0.018 0.000 1.074 38 P HA -0.190 nan 4.420 nan 0.000 0.217 38 P C 1.682 178.983 177.300 0.001 0.000 1.151 38 P CA 2.061 65.159 63.100 -0.003 0.000 0.849 38 P CB -0.172 31.546 31.700 0.029 0.000 0.787 39 K N -0.150 120.257 120.400 0.012 0.000 2.113 39 K HA -0.176 4.145 4.320 0.000 0.000 0.208 39 K C 1.847 178.455 176.600 0.014 0.000 1.047 39 K CA 1.586 57.885 56.287 0.019 0.000 0.928 39 K CB -0.558 31.962 32.500 0.034 0.000 0.716 39 K HN 0.010 nan 8.250 nan 0.000 0.446 40 A N 0.926 123.747 122.820 0.002 0.000 2.172 40 A HA -0.150 4.170 4.320 0.000 0.000 0.216 40 A C 1.813 179.408 177.584 0.019 0.000 1.154 40 A CA 1.279 53.323 52.037 0.012 0.000 0.701 40 A CB -0.384 18.615 19.000 -0.001 0.000 0.789 40 A HN 0.565 nan 8.150 nan 0.000 0.465 41 E N -0.136 120.070 120.200 0.009 0.000 2.153 41 E HA -0.172 4.179 4.350 0.000 0.000 0.194 41 E C 1.742 178.352 176.600 0.018 0.000 0.988 41 E CA 1.750 58.158 56.400 0.014 0.000 0.811 41 E CB 0.064 29.769 29.700 0.008 0.000 0.746 41 E HN 0.721 nan 8.360 nan 0.000 0.466 42 T N -3.985 110.579 114.554 0.017 0.000 2.954 42 T HA 0.369 4.720 4.350 0.000 0.000 0.252 42 T C 0.464 175.175 174.700 0.018 0.000 0.983 42 T CA 0.041 62.151 62.100 0.016 0.000 0.941 42 T CB 1.242 70.119 68.868 0.014 0.000 1.141 42 T HN 0.132 nan 8.240 nan 0.000 0.500 43 G N 0.490 109.303 108.800 0.022 0.000 2.695 43 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 43 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 43 G C -1.666 173.251 174.900 0.029 0.000 1.410 43 G CA -1.052 44.062 45.100 0.023 0.000 0.844 43 G HN 0.203 nan 8.290 nan 0.000 0.478 44 K N -0.511 119.907 120.400 0.029 0.000 2.298 44 K HA 0.419 4.739 4.320 0.000 0.000 0.280 44 K C -0.569 176.053 176.600 0.036 0.000 1.032 44 K CA -0.140 56.169 56.287 0.035 0.000 0.958 44 K CB 0.979 33.497 32.500 0.031 0.000 0.978 44 K HN 0.391 nan 8.250 nan 0.000 0.472 45 C N 3.870 123.195 119.300 0.042 0.000 2.454 45 C HA 0.482 4.942 4.460 0.000 0.000 0.336 45 C C -2.116 172.901 174.990 0.044 0.000 1.189 45 C CA -1.866 57.178 59.018 0.043 0.000 1.877 45 C CB 1.034 28.800 27.740 0.043 0.000 2.348 45 C HN 0.674 nan 8.230 nan 0.000 0.508 46 P HA 0.316 nan 4.420 nan 0.000 0.272 46 P C -0.998 176.329 177.300 0.046 0.000 1.230 46 P CA 0.281 63.411 63.100 0.051 0.000 0.788 46 P CB 0.627 32.359 31.700 0.053 0.000 0.949 47 A N 2.280 125.132 122.820 0.054 0.000 2.350 47 A HA 0.640 4.960 4.320 0.000 0.000 0.324 47 A C -1.231 176.371 177.584 0.031 0.000 1.118 47 A CA -0.634 51.407 52.037 0.005 0.000 0.783 47 A CB 0.743 19.745 19.000 0.002 0.000 1.236 47 A HN 0.510 nan 8.150 nan 0.000 0.457 48 L N 2.229 123.411 121.223 -0.067 0.000 2.376 48 L HA 0.618 4.958 4.340 0.000 0.000 0.275 48 L C -1.712 175.136 176.870 -0.038 0.000 0.987 48 L CA -0.378 54.437 54.840 -0.042 0.000 0.828 48 L CB 0.923 42.889 42.059 -0.156 0.000 1.249 48 L HN 0.621 nan 8.230 nan 0.000 0.409 49 Y N 4.478 124.826 120.300 0.080 0.000 2.320 49 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 49 Y C -0.445 175.554 175.900 0.165 0.000 1.055 49 Y CA -0.089 58.066 58.100 0.091 0.000 1.143 49 Y CB 1.334 39.802 38.460 0.013 0.000 1.193 49 Y HN 0.605 nan 8.280 nan 0.000 0.477 50 W N 7.030 128.286 121.300 -0.074 0.000 2.429 50 W HA 0.568 5.228 4.660 -0.000 0.000 0.314 50 W C -2.129 174.154 176.519 -0.394 0.000 1.062 50 W CA -1.126 55.922 57.345 -0.494 0.000 1.211 50 W CB 1.023 29.720 29.460 -1.271 0.000 1.305 50 W HN 0.460 nan 8.180 nan 0.000 0.476 51 L N 6.183 126.776 121.223 -1.050 0.000 2.272 51 L HA 0.268 4.608 4.340 0.000 0.000 0.289 51 L C 0.631 176.916 176.870 -0.975 0.000 1.032 51 L CA -0.436 53.911 54.840 -0.822 0.000 0.810 51 L CB 1.570 43.084 42.059 -0.908 0.000 1.205 51 L HN 0.276 nan 8.230 nan 0.000 0.422 52 S N 1.062 116.585 115.700 -0.294 0.000 2.652 52 S HA 0.597 5.067 4.470 0.000 0.000 0.270 52 S C 0.493 175.142 174.600 0.083 0.000 1.243 52 S CA -0.367 57.859 58.200 0.044 0.000 0.999 52 S CB 1.779 65.186 63.200 0.343 0.000 0.973 52 S HN 0.762 nan 8.310 nan 0.000 0.544 53 G N 0.032 108.921 108.800 0.148 0.000 2.641 53 G HA2 0.548 4.508 3.960 0.000 0.000 0.239 53 G HA3 0.548 4.508 3.960 0.000 0.000 0.239 53 G C -0.491 174.419 174.900 0.018 0.000 1.402 53 G CA -0.982 44.129 45.100 0.019 0.000 1.046 53 G HN 0.617 nan 8.290 nan 0.000 0.565 54 L N 0.696 121.868 121.223 -0.085 0.000 2.485 54 L HA 0.163 4.504 4.340 0.000 0.000 0.275 54 L C 1.622 178.494 176.870 0.004 0.000 1.207 54 L CA 1.110 55.876 54.840 -0.124 0.000 0.855 54 L CB 0.342 42.231 42.059 -0.283 0.000 1.114 54 L HN 1.033 nan 8.230 nan 0.000 0.485 55 T N -1.023 113.526 114.554 -0.008 0.000 6.386 55 T HA -0.222 4.128 4.350 0.000 0.000 0.278 55 T C 0.113 174.855 174.700 0.070 0.000 2.163 55 T CA 0.554 62.675 62.100 0.034 0.000 3.541 55 T CB -2.528 66.373 68.868 0.055 0.000 1.383 55 T HN 0.582 nan 8.240 nan 0.000 1.186 56 C N 2.562 121.916 119.300 0.091 0.000 2.358 56 C HA 0.833 5.293 4.460 0.000 0.000 0.342 56 C C 1.613 176.667 174.990 0.105 0.000 1.234 56 C CA 0.156 59.246 59.018 0.120 0.000 1.969 56 C CB 1.305 29.170 27.740 0.208 0.000 2.346 56 C HN 0.860 nan 8.230 nan 0.000 0.525 57 T N -0.684 113.929 114.554 0.098 0.000 2.898 57 T HA 0.313 4.663 4.350 0.000 0.000 0.283 57 T C 1.074 175.864 174.700 0.149 0.000 1.059 57 T CA -0.211 61.954 62.100 0.108 0.000 0.958 57 T CB 0.435 69.350 68.868 0.078 0.000 1.594 57 T HN 0.778 nan 8.240 nan 0.000 0.598 58 E N 0.027 120.319 120.200 0.153 0.000 2.208 58 E HA -0.171 4.179 4.350 0.000 0.000 0.193 58 E C 1.905 178.592 176.600 0.144 0.000 0.988 58 E CA 0.481 56.996 56.400 0.191 0.000 0.828 58 E CB -0.236 29.586 29.700 0.204 0.000 0.763 58 E HN 0.422 nan 8.360 nan 0.000 0.478 59 Q N 1.144 120.993 119.800 0.082 0.000 2.135 59 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 59 Q C 1.644 177.613 176.000 -0.051 0.000 0.981 59 Q CA 1.693 57.509 55.803 0.021 0.000 0.856 59 Q CB -0.415 28.324 28.738 0.001 0.000 0.902 59 Q HN 0.414 nan 8.270 nan 0.000 0.425 60 N N 0.515 119.166 118.700 -0.081 0.000 2.025 60 N HA -0.160 4.580 4.740 0.000 0.000 0.194 60 N C 1.417 176.639 175.510 -0.479 0.000 1.044 60 N CA 1.331 54.197 53.050 -0.307 0.000 0.851 60 N CB -0.594 37.706 38.487 -0.311 0.000 1.036 60 N HN 0.198 nan 8.380 nan 0.000 0.422 61 F N 1.906 121.621 119.950 -0.392 0.000 2.102 61 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 61 F C 1.908 177.532 175.800 -0.294 0.000 1.105 61 F CA 1.073 58.824 58.000 -0.415 0.000 1.239 61 F CB -0.407 38.281 39.000 -0.519 0.000 0.991 61 F HN 0.104 nan 8.300 nan 0.000 0.474 62 I N -1.032 119.414 120.570 -0.207 0.000 2.493 62 I HA -0.111 4.060 4.170 0.000 0.000 0.254 62 I C 2.088 178.176 176.117 -0.049 0.000 1.160 62 I CA 1.616 62.866 61.300 -0.084 0.000 1.445 62 I CB -0.899 37.191 38.000 0.149 0.000 1.086 62 I HN 0.256 nan 8.210 nan 0.000 0.433 63 S N 0.283 115.899 115.700 -0.139 0.000 2.492 63 S HA 0.177 4.648 4.470 0.000 0.000 0.218 63 S C 1.738 176.223 174.600 -0.192 0.000 1.016 63 S CA -0.217 57.904 58.200 -0.131 0.000 0.916 63 S CB -0.062 63.067 63.200 -0.119 0.000 0.791 63 S HN 0.514 nan 8.310 nan 0.000 0.513 64 K N 1.118 121.334 120.400 -0.307 0.000 2.412 64 K HA 0.216 4.536 4.320 0.000 0.000 0.202 64 K C 1.799 178.242 176.600 -0.262 0.000 1.102 64 K CA 0.744 56.838 56.287 -0.321 0.000 1.027 64 K CB 0.497 32.722 32.500 -0.458 0.000 0.931 64 K HN 0.487 nan 8.250 nan 0.000 0.557 65 S N 0.112 115.615 115.700 -0.328 0.000 2.478 65 S HA 0.045 4.515 4.470 0.000 0.000 0.222 65 S C 1.510 175.938 174.600 -0.287 0.000 1.008 65 S CA 0.620 58.626 58.200 -0.324 0.000 0.928 65 S CB -0.042 62.758 63.200 -0.666 0.000 0.781 65 S HN 0.335 nan 8.310 nan 0.000 0.518 66 G N 1.602 110.252 108.800 -0.251 0.000 2.249 66 G HA2 -0.353 3.607 3.960 0.000 0.000 0.273 66 G HA3 -0.353 3.607 3.960 0.000 0.000 0.273 66 G C 0.219 174.953 174.900 -0.277 0.000 1.036 66 G CA 0.601 45.585 45.100 -0.193 0.000 0.824 66 G HN 1.014 nan 8.290 nan 0.000 0.504 67 Y N -1.974 118.009 120.300 -0.527 0.000 2.516 67 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 67 Y C 2.225 177.828 175.900 -0.494 0.000 1.131 67 Y CA 1.285 59.105 58.100 -0.467 0.000 1.281 67 Y CB -0.325 37.836 38.460 -0.498 0.000 1.013 67 Y HN 0.381 nan 8.280 nan 0.000 0.554 68 H N 0.537 118.900 119.070 -1.179 0.000 2.352 68 H HA -0.177 4.380 4.556 0.000 0.000 0.299 68 H C 2.236 177.059 175.328 -0.842 0.000 1.097 68 H CA 2.118 57.436 56.048 -1.216 0.000 1.311 68 H CB -0.275 28.923 29.762 -0.940 0.000 1.377 68 H HN 0.498 nan 8.280 nan 0.000 0.504 69 Q N 0.684 119.856 119.800 -1.047 0.000 2.030 69 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 69 Q C 2.421 178.176 176.000 -0.407 0.000 0.986 69 Q CA 2.414 57.538 55.803 -1.131 0.000 0.843 69 Q CB -0.025 27.970 28.738 -1.238 0.000 0.904 69 Q HN 0.584 nan 8.270 nan 0.000 0.420 70 S N -0.163 115.391 115.700 -0.243 0.000 2.383 70 S HA -0.042 4.428 4.470 0.000 0.000 0.227 70 S C 2.111 176.793 174.600 0.137 0.000 1.026 70 S CA 0.831 59.036 58.200 0.009 0.000 0.981 70 S CB -0.474 62.795 63.200 0.114 0.000 0.818 70 S HN 0.494 nan 8.310 nan 0.000 0.472 71 A N 1.662 124.532 122.820 0.083 0.000 1.933 71 A HA -0.037 4.283 4.320 0.000 0.000 0.218 71 A C 2.446 180.185 177.584 0.259 0.000 1.175 71 A CA 1.927 54.090 52.037 0.209 0.000 0.628 71 A CB -1.334 17.812 19.000 0.244 0.000 0.814 71 A HN 0.591 nan 8.150 nan 0.000 0.444 72 S N -0.538 115.286 115.700 0.207 0.000 2.355 72 S HA -0.190 4.281 4.470 0.000 0.000 0.222 72 S C 1.907 176.568 174.600 0.102 0.000 1.031 72 S CA 1.644 59.988 58.200 0.240 0.000 0.993 72 S CB -0.370 62.980 63.200 0.251 0.000 0.859 72 S HN 0.656 nan 8.310 nan 0.000 0.453 73 E N -0.387 119.811 120.200 -0.002 0.000 2.077 73 E HA -0.141 4.209 4.350 0.000 0.000 0.193 73 E C 1.972 178.470 176.600 -0.171 0.000 0.989 73 E CA 1.315 57.641 56.400 -0.124 0.000 0.800 73 E CB -0.191 29.362 29.700 -0.245 0.000 0.746 73 E HN 0.652 nan 8.360 nan 0.000 0.452 74 H N -0.912 118.187 119.070 0.048 0.000 2.535 74 H HA 0.111 4.667 4.556 0.000 0.000 0.273 74 H C 1.018 176.379 175.328 0.056 0.000 0.983 74 H CA 0.960 57.036 56.048 0.045 0.000 1.238 74 H CB 0.684 30.473 29.762 0.045 0.000 1.412 74 H HN 0.290 nan 8.280 nan 0.000 0.562 75 G N 1.375 110.277 108.800 0.170 0.000 2.341 75 G HA2 -0.228 3.732 3.960 0.000 0.000 0.278 75 G HA3 -0.228 3.732 3.960 0.000 0.000 0.278 75 G C -0.235 174.745 174.900 0.133 0.000 1.111 75 G CA -0.073 45.104 45.100 0.129 0.000 0.982 75 G HN 0.227 nan 8.290 nan 0.000 0.502 76 L N -0.060 121.268 121.223 0.176 0.000 2.307 76 L HA 0.553 4.893 4.340 0.000 0.000 0.284 76 L C 0.840 177.814 176.870 0.173 0.000 1.023 76 L CA -1.302 53.628 54.840 0.151 0.000 0.810 76 L CB 1.862 44.011 42.059 0.150 0.000 1.231 76 L HN -0.021 nan 8.230 nan 0.000 0.423 77 V N 4.191 124.161 119.914 0.092 0.000 2.508 77 V HA 0.149 4.269 4.120 0.000 0.000 0.281 77 V C 0.204 176.334 176.094 0.059 0.000 1.041 77 V CA -0.214 62.123 62.300 0.061 0.000 1.016 77 V CB 1.607 33.415 31.823 -0.025 0.000 0.984 77 V HN 0.423 nan 8.190 nan 0.000 0.478 78 V N 7.142 127.153 119.914 0.162 0.000 2.409 78 V HA 0.505 4.626 4.120 0.000 0.000 0.291 78 V C -0.354 175.769 176.094 0.049 0.000 1.020 78 V CA -0.505 61.871 62.300 0.128 0.000 0.848 78 V CB 1.614 33.606 31.823 0.282 0.000 0.990 78 V HN 0.664 nan 8.190 nan 0.000 0.430 79 I N 4.010 124.499 120.570 -0.136 0.000 2.378 79 I HA 0.735 4.905 4.170 0.000 0.000 0.291 79 I C 0.321 176.474 176.117 0.059 0.000 0.992 79 I CA -0.264 60.968 61.300 -0.114 0.000 1.154 79 I CB 1.913 39.614 38.000 -0.498 0.000 1.315 79 I HN 0.663 nan 8.210 nan 0.000 0.448 80 A N 8.438 131.384 122.820 0.210 0.000 2.483 80 A HA 0.744 5.065 4.320 0.000 0.000 0.308 80 A C -2.668 175.120 177.584 0.340 0.000 1.291 80 A CA -1.438 50.753 52.037 0.256 0.000 0.774 80 A CB 0.215 19.385 19.000 0.284 0.000 1.134 80 A HN 0.380 nan 8.150 nan 0.000 0.471 81 P HA 0.148 nan 4.420 nan 0.000 0.274 81 P C -0.454 177.055 177.300 0.349 0.000 1.246 81 P CA -0.168 63.189 63.100 0.428 0.000 0.795 81 P CB 0.812 32.790 31.700 0.463 0.000 1.006 82 D N -0.161 120.434 120.400 0.325 0.000 2.362 82 D HA -0.016 4.625 4.640 0.000 0.000 0.238 82 D C 1.330 177.747 176.300 0.195 0.000 1.212 82 D CA 0.532 54.664 54.000 0.221 0.000 0.902 82 D CB 0.674 41.572 40.800 0.164 0.000 1.180 82 D HN 0.350 nan 8.370 nan 0.000 0.445 83 T N -1.843 112.787 114.554 0.127 0.000 3.043 83 T HA 0.087 4.438 4.350 0.000 0.000 0.263 83 T C 0.750 175.399 174.700 -0.085 0.000 1.094 83 T CA 0.500 62.627 62.100 0.045 0.000 1.127 83 T CB -0.086 68.784 68.868 0.005 0.000 0.905 83 T HN 0.354 nan 8.240 nan 0.000 0.490 84 S N 0.145 115.831 115.700 -0.024 0.000 2.565 84 S HA 0.529 5.000 4.470 0.000 0.000 0.269 84 S C -2.698 171.893 174.600 -0.014 0.000 1.153 84 S CA -1.173 57.016 58.200 -0.018 0.000 0.835 84 S CB 1.719 64.995 63.200 0.128 0.000 1.122 84 S HN -0.057 nan 8.310 nan 0.000 0.462 85 P HA 0.053 nan 4.420 nan 0.000 0.219 85 P C 0.061 177.393 177.300 0.054 0.000 1.150 85 P CA 0.818 63.910 63.100 -0.012 0.000 0.814 85 P CB 0.124 31.822 31.700 -0.003 0.000 0.787 86 R N -0.913 119.661 120.500 0.123 0.000 2.888 86 R HA 0.594 4.934 4.340 0.000 0.000 0.266 86 R C 0.546 176.918 176.300 0.120 0.000 1.020 86 R CA -0.801 55.371 56.100 0.120 0.000 0.963 86 R CB 1.211 31.602 30.300 0.151 0.000 1.197 86 R HN -0.079 nan 8.270 nan 0.000 0.481 87 G N 0.034 108.889 108.800 0.092 0.000 2.667 87 G HA2 0.093 4.053 3.960 0.000 0.000 0.250 87 G HA3 0.093 4.053 3.960 0.000 0.000 0.250 87 G C -0.343 174.616 174.900 0.099 0.000 1.212 87 G CA -0.405 44.742 45.100 0.079 0.000 0.874 87 G HN 0.570 nan 8.290 nan 0.000 0.561 88 C N 0.766 120.109 119.300 0.072 0.000 2.593 88 C HA 0.229 4.689 4.460 0.000 0.000 0.409 88 C C 1.690 176.728 174.990 0.080 0.000 1.304 88 C CA -0.761 58.298 59.018 0.068 0.000 2.007 88 C CB -0.339 27.415 27.740 0.024 0.000 2.614 88 C HN 0.740 nan 8.230 nan 0.000 0.585 89 N N 3.178 121.946 118.700 0.115 0.000 2.494 89 N HA 0.098 4.838 4.740 0.000 0.000 0.182 89 N C 0.520 176.069 175.510 0.064 0.000 1.076 89 N CA 0.694 53.807 53.050 0.106 0.000 0.908 89 N CB -0.015 38.576 38.487 0.174 0.000 0.967 89 N HN 0.590 nan 8.380 nan 0.000 0.449 100 G N 0.826 109.686 108.800 0.099 0.000 2.707 100 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 100 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 100 G C 0.554 175.365 174.900 -0.149 0.000 1.315 100 G CA -0.044 45.050 45.100 -0.010 0.000 0.832 100 G HN 0.590 nan 8.290 nan 0.000 0.573 101 T N -2.760 111.599 114.554 -0.324 0.000 3.040 101 T HA 0.437 4.787 4.350 0.000 0.000 0.252 101 T C 2.606 177.158 174.700 -0.247 0.000 1.064 101 T CA 1.802 63.642 62.100 -0.433 0.000 1.110 101 T CB 0.177 68.642 68.868 -0.671 0.000 0.921 101 T HN 2.846 nan 8.240 nan 0.000 0.480 102 G N 1.573 110.263 108.800 -0.183 0.000 2.184 102 G HA2 -0.067 3.893 3.960 0.000 0.000 0.264 102 G HA3 -0.067 3.893 3.960 0.000 0.000 0.264 102 G C 0.313 175.099 174.900 -0.190 0.000 0.975 102 G CA 0.132 45.164 45.100 -0.113 0.000 0.642 102 G HN 1.209 nan 8.290 nan 0.000 0.536 103 A N -0.379 122.269 122.820 -0.288 0.000 2.264 103 A HA 0.785 5.106 4.320 0.000 0.000 0.304 103 A C 1.418 178.533 177.584 -0.782 0.000 1.100 103 A CA 0.801 52.595 52.037 -0.405 0.000 0.839 103 A CB 1.155 19.952 19.000 -0.338 0.000 1.121 103 A HN 1.424 nan 8.150 nan 0.000 0.496 104 G N -1.305 106.794 108.800 -1.168 0.000 3.126 104 G HA2 0.378 4.339 3.960 0.000 0.000 0.224 104 G HA3 0.378 4.339 3.960 0.000 0.000 0.224 104 G C 0.054 174.529 174.900 -0.707 0.000 1.142 104 G CA 0.007 43.840 45.100 -2.111 0.000 0.759 104 G HN 0.700 nan 8.290 nan 0.000 0.550 105 F N -1.271 118.320 119.950 -0.599 0.000 3.074 105 F HA -0.270 4.257 4.527 0.000 0.000 0.289 105 F C 0.573 176.476 175.800 0.172 0.000 0.863 105 F CA 0.229 58.094 58.000 -0.226 0.000 1.121 105 F CB -2.486 36.286 39.000 -0.380 0.000 1.169 105 F HN 0.329 nan 8.300 nan 0.000 0.570 106 Y N -3.408 117.031 120.300 0.232 0.000 3.825 106 Y HA -0.232 4.318 4.550 0.001 0.000 0.221 106 Y C 0.902 176.942 175.900 0.233 0.000 1.195 106 Y CA 0.373 58.597 58.100 0.206 0.000 1.699 106 Y CB -1.882 36.652 38.460 0.123 0.000 1.531 106 Y HN 0.290 nan 8.280 nan 0.000 0.640 107 V N -3.039 117.006 119.914 0.219 0.000 3.134 107 V HA 0.598 4.718 4.120 0.000 0.000 0.313 107 V C 0.496 176.694 176.094 0.174 0.000 1.069 107 V CA -1.073 61.122 62.300 -0.175 0.000 1.048 107 V CB 1.772 33.193 31.823 -0.670 0.000 1.119 107 V HN 0.026 nan 8.190 nan 0.000 0.461 108 D N 2.487 122.999 120.400 0.186 0.000 2.380 108 D HA 0.589 5.230 4.640 0.000 0.000 0.230 108 D C 0.427 176.868 176.300 0.236 0.000 1.154 108 D CA 0.433 54.609 54.000 0.293 0.000 0.859 108 D CB 1.093 42.107 40.800 0.356 0.000 1.045 108 D HN 1.076 nan 8.370 nan 0.000 0.495 109 A N 2.031 125.049 122.820 0.330 0.000 2.462 109 A HA 0.327 4.647 4.320 0.000 0.000 0.243 109 A C 1.269 178.990 177.584 0.229 0.000 1.076 109 A CA -0.009 52.210 52.037 0.303 0.000 0.773 109 A CB 0.236 19.504 19.000 0.446 0.000 1.010 109 A HN 0.575 nan 8.150 nan 0.000 0.493 110 T N -1.284 113.382 114.554 0.186 0.000 3.040 110 T HA 0.232 4.583 4.350 0.000 0.000 0.266 110 T C 0.038 174.819 174.700 0.135 0.000 1.005 110 T CA -0.103 62.089 62.100 0.153 0.000 0.906 110 T CB 0.132 69.084 68.868 0.138 0.000 1.082 110 T HN 0.572 nan 8.240 nan 0.000 0.531 111 E N 2.192 122.485 120.200 0.154 0.000 2.179 111 E HA 0.418 4.769 4.350 0.000 0.000 0.275 111 E C -0.945 175.721 176.600 0.110 0.000 0.945 111 E CA -0.700 55.776 56.400 0.128 0.000 0.792 111 E CB 1.332 31.119 29.700 0.144 0.000 1.125 111 E HN 0.244 nan 8.360 nan 0.000 0.397 112 D N 2.968 123.389 120.400 0.034 0.000 2.372 112 D HA 0.081 4.722 4.640 0.000 0.000 0.243 112 D C -1.233 174.964 176.300 -0.172 0.000 1.121 112 D CA -1.138 52.832 54.000 -0.049 0.000 0.898 112 D CB 0.988 41.760 40.800 -0.047 0.000 1.202 112 D HN 0.188 nan 8.370 nan 0.000 0.428 113 P HA 0.050 nan 4.420 nan 0.000 0.255 113 P C 1.062 178.191 177.300 -0.285 0.000 1.248 113 P CA 0.225 63.121 63.100 -0.341 0.000 0.807 113 P CB 0.123 31.560 31.700 -0.438 0.000 1.150 114 W N 1.427 122.654 121.300 -0.122 0.000 2.363 114 W HA -0.013 4.647 4.660 -0.000 0.000 0.296 114 W C 2.415 178.971 176.519 0.061 0.000 1.212 114 W CA 0.552 57.842 57.345 -0.091 0.000 1.260 114 W CB -0.836 28.398 29.460 -0.378 0.000 1.131 114 W HN -0.067 nan 8.180 nan 0.000 0.530 115 K N -0.160 120.380 120.400 0.234 0.000 2.090 115 K HA -0.327 3.993 4.320 0.000 0.000 0.218 115 K C 2.153 178.849 176.600 0.160 0.000 1.055 115 K CA 2.546 58.942 56.287 0.181 0.000 0.941 115 K CB -0.764 31.799 32.500 0.106 0.000 0.722 115 K HN 0.086 nan 8.250 nan 0.000 0.458 116 T N -0.386 114.233 114.554 0.109 0.000 2.867 116 T HA -0.046 4.304 4.350 0.000 0.000 0.268 116 T C 1.228 175.989 174.700 0.102 0.000 1.057 116 T CA 1.433 63.581 62.100 0.081 0.000 1.136 116 T CB 0.055 68.943 68.868 0.034 0.000 0.874 116 T HN 0.230 nan 8.240 nan 0.000 0.466 117 N N -1.164 117.625 118.700 0.148 0.000 2.419 117 N HA 0.092 4.832 4.740 0.000 0.000 0.216 117 N C -0.341 175.282 175.510 0.188 0.000 1.118 117 N CA -0.074 53.060 53.050 0.141 0.000 0.850 117 N CB 0.096 38.655 38.487 0.119 0.000 1.292 117 N HN 0.378 nan 8.380 nan 0.000 0.467 118 Y N 3.419 123.842 120.300 0.205 0.000 2.568 118 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 118 Y C 0.035 176.048 175.900 0.188 0.000 1.245 118 Y CA -0.037 58.199 58.100 0.227 0.000 1.667 118 Y CB -0.005 38.692 38.460 0.395 0.000 1.568 118 Y HN -0.281 nan 8.280 nan 0.000 0.471 119 R N 5.350 125.849 120.500 -0.003 0.000 2.989 119 R HA 0.137 4.477 4.340 0.000 0.000 0.340 119 R C 0.670 176.989 176.300 0.032 0.000 1.205 119 R CA -0.117 56.037 56.100 0.089 0.000 1.235 119 R CB 0.296 30.676 30.300 0.133 0.000 1.394 119 R HN 0.732 nan 8.270 nan 0.000 0.598 120 M N -0.465 119.040 119.600 -0.158 0.000 2.229 120 M HA -0.118 4.362 4.480 0.000 0.000 0.264 120 M C 1.713 178.152 176.300 0.232 0.000 1.063 120 M CA 1.355 56.622 55.300 -0.056 0.000 1.114 120 M CB -0.581 31.806 32.600 -0.356 0.000 1.387 120 M HN 0.248 nan 8.290 nan 0.000 0.420 121 Y N 0.950 121.354 120.300 0.175 0.000 2.114 121 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 121 Y C 2.510 178.509 175.900 0.164 0.000 1.143 121 Y CA 2.043 60.275 58.100 0.219 0.000 1.135 121 Y CB -0.390 38.267 38.460 0.328 0.000 0.980 121 Y HN 0.152 nan 8.280 nan 0.000 0.499 122 S N -0.520 115.245 115.700 0.108 0.000 2.402 122 S HA -0.198 4.272 4.470 0.000 0.000 0.229 122 S C 1.690 176.289 174.600 -0.001 0.000 1.021 122 S CA 1.189 59.386 58.200 -0.005 0.000 0.974 122 S CB -0.764 62.512 63.200 0.126 0.000 0.800 122 S HN 0.670 nan 8.310 nan 0.000 0.484 123 Y N 2.426 122.706 120.300 -0.034 0.000 2.114 123 Y HA -0.172 4.379 4.550 0.001 0.000 0.284 123 Y C 2.245 178.106 175.900 -0.065 0.000 1.143 123 Y CA 1.292 59.380 58.100 -0.021 0.000 1.135 123 Y CB -0.703 37.764 38.460 0.011 0.000 0.980 123 Y HN 0.022 nan 8.280 nan 0.000 0.499 124 V N -0.048 119.827 119.914 -0.066 0.000 2.343 124 V HA -0.309 3.811 4.120 0.000 0.000 0.247 124 V C 2.439 178.333 176.094 -0.333 0.000 1.051 124 V CA 2.578 64.752 62.300 -0.210 0.000 1.036 124 V CB -1.292 30.476 31.823 -0.091 0.000 0.654 124 V HN 0.714 nan 8.190 nan 0.000 0.451 125 T N -3.359 110.994 114.554 -0.336 0.000 3.035 125 T HA 0.034 4.384 4.350 0.000 0.000 0.259 125 T C 1.453 175.977 174.700 -0.294 0.000 1.078 125 T CA 0.788 62.690 62.100 -0.331 0.000 1.132 125 T CB 0.189 68.771 68.868 -0.477 0.000 0.900 125 T HN 0.478 nan 8.240 nan 0.000 0.480 126 E N 0.815 120.860 120.200 -0.258 0.000 2.756 126 E HA 0.168 4.519 4.350 0.000 0.000 0.192 126 E C 2.049 178.543 176.600 -0.177 0.000 1.022 126 E CA 0.208 56.498 56.400 -0.184 0.000 1.224 126 E CB -0.245 29.386 29.700 -0.114 0.000 1.252 126 E HN 0.521 nan 8.360 nan 0.000 0.494 127 E N 1.110 121.212 120.200 -0.163 0.000 2.028 127 E HA -0.155 4.195 4.350 0.000 0.000 0.191 127 E C 2.207 178.641 176.600 -0.276 0.000 0.988 127 E CA 0.743 57.062 56.400 -0.135 0.000 0.799 127 E CB 0.067 29.782 29.700 0.025 0.000 0.755 127 E HN -0.021 nan 8.360 nan 0.000 0.447 128 L N 1.128 122.030 121.223 -0.535 0.000 2.017 128 L HA -0.086 4.254 4.340 0.000 0.000 0.208 128 L C -1.078 175.601 176.870 -0.318 0.000 1.073 128 L CA 1.905 56.386 54.840 -0.598 0.000 0.745 128 L CB -1.072 40.503 42.059 -0.807 0.000 0.894 128 L HN 0.097 nan 8.230 nan 0.000 0.432 129 P HA -0.217 nan 4.420 nan 0.000 0.216 129 P C 1.477 178.722 177.300 -0.092 0.000 1.150 129 P CA 1.386 64.411 63.100 -0.125 0.000 0.837 129 P CB -0.097 31.457 31.700 -0.243 0.000 0.786 130 Q N -0.567 119.157 119.800 -0.128 0.000 2.096 130 Q HA -0.200 4.141 4.340 0.000 0.000 0.204 130 Q C 2.000 177.948 176.000 -0.086 0.000 0.982 130 Q CA 1.330 57.079 55.803 -0.090 0.000 0.850 130 Q CB -0.674 28.016 28.738 -0.080 0.000 0.901 130 Q HN 0.116 nan 8.270 nan 0.000 0.422 131 L N 0.480 121.623 121.223 -0.134 0.000 2.027 131 L HA -0.176 4.164 4.340 0.000 0.000 0.206 131 L C 2.122 178.936 176.870 -0.093 0.000 1.074 131 L CA 1.301 56.050 54.840 -0.152 0.000 0.745 131 L CB -0.419 41.461 42.059 -0.298 0.000 0.898 131 L HN 0.297 nan 8.230 nan 0.000 0.433 132 I N 0.179 120.713 120.570 -0.060 0.000 2.179 132 I HA -0.274 3.896 4.170 0.000 0.000 0.242 132 I C 2.122 178.326 176.117 0.145 0.000 1.088 132 I CA 1.233 62.615 61.300 0.137 0.000 1.357 132 I CB -1.676 36.370 38.000 0.077 0.000 1.051 132 I HN 0.390 nan 8.210 nan 0.000 0.409 133 N N 1.271 120.002 118.700 0.052 0.000 2.223 133 N HA -0.092 4.648 4.740 0.000 0.000 0.185 133 N C 1.839 177.345 175.510 -0.006 0.000 1.016 133 N CA 1.491 54.560 53.050 0.032 0.000 0.863 133 N CB -0.240 38.251 38.487 0.006 0.000 0.983 133 N HN 0.378 nan 8.380 nan 0.000 0.429 134 A N 0.294 123.088 122.820 -0.043 0.000 2.067 134 A HA 0.052 4.372 4.320 0.000 0.000 0.217 134 A C 1.842 179.339 177.584 -0.145 0.000 1.156 134 A CA 0.874 52.865 52.037 -0.077 0.000 0.683 134 A CB 0.007 18.963 19.000 -0.073 0.000 0.808 134 A HN 0.211 nan 8.150 nan 0.000 0.455 135 N N -1.982 116.577 118.700 -0.235 0.000 2.273 135 N HA 0.235 4.975 4.740 0.000 0.000 0.192 135 N C -0.910 174.110 175.510 -0.815 0.000 1.132 135 N CA 0.344 53.051 53.050 -0.572 0.000 0.887 135 N CB 0.644 38.625 38.487 -0.842 0.000 1.048 135 N HN 0.369 nan 8.380 nan 0.000 0.490 136 F N 0.832 120.747 119.950 -0.058 0.000 2.611 136 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 136 F C -1.988 173.800 175.800 -0.020 0.000 1.061 136 F CA -2.331 55.647 58.000 -0.037 0.000 0.954 136 F CB 1.148 40.129 39.000 -0.033 0.000 1.301 136 F HN -0.216 nan 8.300 nan 0.000 0.482 137 P HA 0.202 nan 4.420 nan 0.000 0.244 137 P C -0.930 176.427 177.300 0.094 0.000 1.769 137 P CA 0.257 63.419 63.100 0.104 0.000 1.102 137 P CB 0.271 32.020 31.700 0.083 0.000 1.937 138 V N 2.473 122.441 119.914 0.089 0.000 2.656 138 V HA 0.242 4.362 4.120 0.000 0.000 0.307 138 V C 0.000 176.124 176.094 0.050 0.000 1.051 138 V CA -0.665 61.677 62.300 0.070 0.000 0.893 138 V CB 2.522 34.395 31.823 0.083 0.000 0.999 138 V HN 0.240 nan 8.190 nan 0.000 0.426 139 D N 5.717 126.142 120.400 0.042 0.000 2.336 139 D HA 0.269 4.909 4.640 0.000 0.000 0.249 139 D C -1.660 174.657 176.300 0.029 0.000 1.213 139 D CA -1.939 52.079 54.000 0.031 0.000 0.870 139 D CB 1.989 42.806 40.800 0.029 0.000 1.076 139 D HN 0.192 nan 8.370 nan 0.000 0.483 140 P HA -0.103 nan 4.420 nan 0.000 0.222 140 P C 0.931 178.224 177.300 -0.012 0.000 1.147 140 P CA 0.797 63.900 63.100 0.004 0.000 0.790 140 P CB 0.332 32.026 31.700 -0.010 0.000 0.780 141 Q N -0.992 118.804 119.800 -0.006 0.000 2.432 141 Q HA 0.070 4.411 4.340 0.000 0.000 0.205 141 Q C 0.530 176.526 176.000 -0.006 0.000 0.945 141 Q CA 0.672 56.466 55.803 -0.014 0.000 0.924 141 Q CB 0.253 28.986 28.738 -0.007 0.000 1.016 141 Q HN 0.361 nan 8.270 nan 0.000 0.503 142 R N 0.374 120.883 120.500 0.014 0.000 2.422 142 R HA 0.525 4.865 4.340 0.000 0.000 0.307 142 R C -0.741 175.596 176.300 0.061 0.000 1.004 142 R CA -0.094 56.027 56.100 0.034 0.000 0.882 142 R CB 1.420 31.744 30.300 0.041 0.000 1.164 142 R HN 0.024 nan 8.270 nan 0.000 0.489 143 M N 1.694 121.335 119.600 0.067 0.000 2.386 143 M HA 0.486 4.966 4.480 0.000 0.000 0.293 143 M C -1.478 174.963 176.300 0.235 0.000 1.120 143 M CA -0.256 55.134 55.300 0.150 0.000 0.909 143 M CB 2.399 35.038 32.600 0.064 0.000 1.661 143 M HN 0.452 nan 8.290 nan 0.000 0.452 144 S N 3.580 119.454 115.700 0.290 0.000 2.704 144 S HA 0.834 5.304 4.470 0.000 0.000 0.296 144 S C -1.555 173.143 174.600 0.162 0.000 1.138 144 S CA -0.777 57.575 58.200 0.254 0.000 0.875 144 S CB 2.155 65.410 63.200 0.092 0.000 1.151 144 S HN 0.776 nan 8.310 nan 0.000 0.500 145 I N 2.014 122.542 120.570 -0.071 0.000 2.752 145 I HA 0.698 4.869 4.170 0.000 0.000 0.295 145 I C -1.808 174.318 176.117 0.015 0.000 1.219 145 I CA -0.876 60.354 61.300 -0.116 0.000 1.030 145 I CB 1.291 38.963 38.000 -0.546 0.000 1.259 145 I HN 0.855 nan 8.210 nan 0.000 0.423 146 F N 4.421 124.241 119.950 -0.218 0.000 2.745 146 F HA 0.977 5.505 4.527 0.001 0.000 0.316 146 F C -0.479 175.050 175.800 -0.452 0.000 1.155 146 F CA -0.524 57.395 58.000 -0.136 0.000 0.937 146 F CB 1.684 40.812 39.000 0.213 0.000 1.361 146 F HN 0.675 nan 8.300 nan 0.000 0.472 147 G N 0.227 108.577 108.800 -0.749 0.000 2.342 147 G HA2 0.427 4.387 3.960 0.000 0.000 0.297 147 G HA3 0.427 4.387 3.960 0.000 0.000 0.297 147 G C -2.803 171.554 174.900 -0.906 0.000 1.313 147 G CA -0.884 43.265 45.100 -1.586 0.000 0.830 147 G HN 1.201 nan 8.290 nan 0.000 0.506 148 H N -0.386 118.145 119.070 -0.898 0.000 2.589 148 H HA 0.733 5.289 4.556 0.000 0.000 0.351 148 H C 0.774 176.000 175.328 -0.170 0.000 1.074 148 H CA 1.141 57.006 56.048 -0.305 0.000 1.203 148 H CB 1.757 31.421 29.762 -0.164 0.000 1.558 148 H HN 1.394 nan 8.280 nan 0.000 0.522 149 S N 3.087 118.497 115.700 -0.483 0.000 4.140 149 S HA -0.398 4.072 4.470 0.000 0.000 0.618 149 S C 1.748 176.217 174.600 -0.218 0.000 1.896 149 S CA 1.868 59.876 58.200 -0.320 0.000 4.240 149 S CB -1.462 61.487 63.200 -0.418 0.000 0.208 149 S HN 0.907 nan 8.310 nan 0.000 0.487 150 M N 1.279 120.700 119.600 -0.299 0.000 2.202 150 M HA -0.028 4.453 4.480 0.000 0.000 0.262 150 M C 1.882 178.118 176.300 -0.107 0.000 1.063 150 M CA 2.483 57.535 55.300 -0.414 0.000 1.097 150 M CB -0.868 31.343 32.600 -0.648 0.000 1.382 150 M HN 0.649 nan 8.290 nan 0.000 0.413 151 G N -1.150 107.562 108.800 -0.148 0.000 2.484 151 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 151 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 151 G C 1.319 175.948 174.900 -0.451 0.000 1.130 151 G CA 0.637 45.524 45.100 -0.355 0.000 0.784 151 G HN 0.609 nan 8.290 nan 0.000 0.543 152 G N 0.272 108.888 108.800 -0.306 0.000 2.394 152 G HA2 -0.202 3.759 3.960 0.000 0.000 0.214 152 G HA3 -0.202 3.759 3.960 0.000 0.000 0.214 152 G C 1.479 176.270 174.900 -0.181 0.000 1.176 152 G CA 1.250 46.216 45.100 -0.224 0.000 0.786 152 G HN 0.593 nan 8.290 nan 0.000 0.533 153 H N 0.716 119.667 119.070 -0.199 0.000 2.319 153 H HA -0.042 4.514 4.556 0.000 0.000 0.297 153 H C 2.611 177.873 175.328 -0.111 0.000 1.097 153 H CA 2.424 58.395 56.048 -0.129 0.000 1.285 153 H CB -0.729 28.985 29.762 -0.080 0.000 1.368 153 H HN 0.216 nan 8.280 nan 0.000 0.495 154 G N 0.055 108.610 108.800 -0.408 0.000 2.446 154 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 154 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 154 G C 1.958 176.579 174.900 -0.465 0.000 1.168 154 G CA 1.378 46.167 45.100 -0.518 0.000 0.771 154 G HN 0.702 nan 8.290 nan 0.000 0.551 155 A N 0.493 123.043 122.820 -0.451 0.000 1.877 155 A HA 0.091 4.411 4.320 0.000 0.000 0.216 155 A C 2.480 179.880 177.584 -0.307 0.000 1.186 155 A CA 1.388 53.193 52.037 -0.386 0.000 0.620 155 A CB -0.454 18.361 19.000 -0.309 0.000 0.822 155 A HN 0.357 nan 8.150 nan 0.000 0.443 156 L N -0.126 120.937 121.223 -0.266 0.000 2.012 156 L HA -0.211 4.129 4.340 0.000 0.000 0.210 156 L C 2.657 179.438 176.870 -0.149 0.000 1.073 156 L CA 1.887 56.599 54.840 -0.213 0.000 0.748 156 L CB -0.695 41.187 42.059 -0.296 0.000 0.891 156 L HN 0.695 nan 8.230 nan 0.000 0.431 157 I N -3.696 116.768 120.570 -0.176 0.000 2.439 157 I HA -0.213 3.958 4.170 0.000 0.000 0.251 157 I C 2.535 178.680 176.117 0.046 0.000 1.139 157 I CA 1.048 62.314 61.300 -0.056 0.000 1.438 157 I CB -0.757 37.204 38.000 -0.065 0.000 1.085 157 I HN 0.170 nan 8.210 nan 0.000 0.427 158 C N 1.757 121.053 119.300 -0.006 0.000 2.429 158 C HA -0.041 4.420 4.460 0.000 0.000 0.277 158 C C 3.338 178.384 174.990 0.093 0.000 1.262 158 C CA 1.159 60.217 59.018 0.066 0.000 1.733 158 C CB -1.328 26.303 27.740 -0.182 0.000 2.010 158 C HN 0.727 nan 8.230 nan 0.000 0.483 159 A N 0.137 122.907 122.820 -0.083 0.000 1.873 159 A HA -0.043 4.278 4.320 0.000 0.000 0.215 159 A C 2.073 179.781 177.584 0.206 0.000 1.186 159 A CA 1.319 53.407 52.037 0.085 0.000 0.616 159 A CB -0.575 18.390 19.000 -0.059 0.000 0.823 159 A HN 0.595 nan 8.150 nan 0.000 0.442 160 L N -0.941 120.360 121.223 0.130 0.000 2.217 160 L HA -0.106 4.234 4.340 0.000 0.000 0.211 160 L C 2.247 179.295 176.870 0.296 0.000 1.107 160 L CA 1.250 56.222 54.840 0.221 0.000 0.783 160 L CB -0.255 41.882 42.059 0.129 0.000 0.919 160 L HN 0.309 nan 8.230 nan 0.000 0.442 161 K N -0.220 120.305 120.400 0.208 0.000 2.418 161 K HA 0.060 4.380 4.320 0.000 0.000 0.195 161 K C 0.077 176.786 176.600 0.181 0.000 1.035 161 K CA 0.371 56.758 56.287 0.166 0.000 1.003 161 K CB 0.186 32.768 32.500 0.136 0.000 0.793 161 K HN 0.261 nan 8.250 nan 0.000 0.494 162 N N 1.560 120.394 118.700 0.223 0.000 2.791 162 N HA 0.191 4.931 4.740 0.000 0.000 0.265 162 N C -2.958 172.652 175.510 0.166 0.000 1.580 162 N CA -1.195 51.954 53.050 0.164 0.000 0.809 162 N CB 1.557 40.140 38.487 0.161 0.000 1.178 162 N HN -0.120 nan 8.380 nan 0.000 0.499 163 P HA 0.046 nan 4.420 nan 0.000 0.264 163 P C 1.109 178.443 177.300 0.056 0.000 1.193 163 P CA 0.944 64.090 63.100 0.076 0.000 0.763 163 P CB 0.530 32.090 31.700 -0.233 0.000 0.810 164 G N 2.929 111.800 108.800 0.118 0.000 2.245 164 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 164 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 164 G C 1.237 176.137 174.900 -0.001 0.000 0.985 164 G CA 0.631 45.765 45.100 0.055 0.000 0.625 164 G HN 0.589 nan 8.290 nan 0.000 0.536 165 K N -0.637 119.740 120.400 -0.039 0.000 2.097 165 K HA 0.044 4.364 4.320 0.000 0.000 0.205 165 K C 0.214 176.558 176.600 -0.428 0.000 1.050 165 K CA 0.871 57.004 56.287 -0.257 0.000 0.938 165 K CB -0.065 32.226 32.500 -0.348 0.000 0.718 165 K HN 0.446 nan 8.250 nan 0.000 0.442 166 Y N 0.379 120.688 120.300 0.016 0.000 2.377 166 Y HA 0.212 4.762 4.550 0.000 0.000 0.339 166 Y C 0.713 176.633 175.900 0.033 0.000 1.011 166 Y CA -1.006 57.106 58.100 0.019 0.000 1.093 166 Y CB 1.758 40.225 38.460 0.013 0.000 1.201 166 Y HN -0.248 nan 8.280 nan 0.000 0.455 167 K N 0.913 121.420 120.400 0.178 0.000 2.296 167 K HA 0.067 4.387 4.320 0.000 0.000 0.200 167 K C -0.061 176.583 176.600 0.072 0.000 1.048 167 K CA 0.577 56.936 56.287 0.121 0.000 0.966 167 K CB -0.088 32.490 32.500 0.131 0.000 0.754 167 K HN 0.714 nan 8.250 nan 0.000 0.466 168 S N -1.589 114.191 115.700 0.134 0.000 2.567 168 S HA 0.489 4.959 4.470 0.000 0.000 0.270 168 S C -1.200 173.542 174.600 0.236 0.000 1.152 168 S CA -1.013 57.230 58.200 0.072 0.000 0.835 168 S CB 2.017 65.203 63.200 -0.023 0.000 1.115 168 S HN -0.134 nan 8.310 nan 0.000 0.459 169 V N 1.275 121.326 119.914 0.229 0.000 2.888 169 V HA 0.947 5.067 4.120 0.000 0.000 0.309 169 V C -0.836 175.413 176.094 0.258 0.000 1.114 169 V CA 0.471 62.914 62.300 0.238 0.000 0.940 169 V CB 1.927 33.763 31.823 0.022 0.000 1.021 169 V HN 1.810 nan 8.190 nan 0.000 0.426 170 S N 4.463 120.365 115.700 0.335 0.000 2.638 170 S HA 1.018 5.488 4.470 0.000 0.000 0.274 170 S C -0.751 173.992 174.600 0.238 0.000 1.157 170 S CA -0.186 58.132 58.200 0.195 0.000 0.826 170 S CB 1.954 65.233 63.200 0.132 0.000 1.139 170 S HN 2.296 nan 8.310 nan 0.000 0.474 171 A N 0.495 123.396 122.820 0.134 0.000 2.604 171 A HA 0.765 5.085 4.320 0.000 0.000 0.295 171 A C -1.898 175.644 177.584 -0.069 0.000 1.067 171 A CA -0.754 51.311 52.037 0.046 0.000 0.683 171 A CB 0.844 19.831 19.000 -0.022 0.000 1.281 171 A HN 0.741 nan 8.150 nan 0.000 0.407 172 F N 1.332 121.336 119.950 0.091 0.000 2.426 172 F HA 0.560 5.087 4.527 0.001 0.000 0.348 172 F C 1.112 177.068 175.800 0.260 0.000 1.124 172 F CA 0.523 58.639 58.000 0.194 0.000 1.008 172 F CB 2.021 41.082 39.000 0.101 0.000 1.139 172 F HN 1.314 nan 8.300 nan 0.000 0.452 173 A N 3.249 126.337 122.820 0.447 0.000 2.560 173 A HA -0.176 4.145 4.320 0.000 0.000 0.299 173 A C -2.527 175.178 177.584 0.202 0.000 1.484 173 A CA -0.362 51.875 52.037 0.333 0.000 0.749 173 A CB -2.096 17.144 19.000 0.400 0.000 1.072 173 A HN 0.344 nan 8.150 nan 0.000 0.426 174 P HA 0.331 nan 4.420 nan 0.000 0.271 174 P C 0.070 177.399 177.300 0.048 0.000 1.218 174 P CA 0.028 63.147 63.100 0.032 0.000 0.780 174 P CB 0.540 32.212 31.700 -0.046 0.000 0.901 175 I N 2.624 123.217 120.570 0.040 0.000 2.329 175 I HA 0.024 4.194 4.170 0.000 0.000 0.295 175 I C 1.379 177.533 176.117 0.062 0.000 1.109 175 I CA -0.122 61.211 61.300 0.054 0.000 1.297 175 I CB -0.175 37.857 38.000 0.052 0.000 1.433 175 I HN 0.365 nan 8.210 nan 0.000 0.509 176 C N 3.806 123.121 119.300 0.025 0.000 2.533 176 C HA 0.030 4.491 4.460 0.000 0.000 0.272 176 C C 1.424 176.470 174.990 0.094 0.000 1.371 176 C CA 0.198 59.202 59.018 -0.022 0.000 1.758 176 C CB -1.158 26.564 27.740 -0.030 0.000 1.972 176 C HN 0.814 nan 8.230 nan 0.000 0.522 177 N N 0.213 118.980 118.700 0.112 0.000 2.687 177 N HA 0.121 4.862 4.740 0.000 0.000 0.275 177 N C -2.084 173.500 175.510 0.123 0.000 1.789 177 N CA -0.885 52.255 53.050 0.149 0.000 0.806 177 N CB 1.083 39.645 38.487 0.125 0.000 1.256 177 N HN 0.121 nan 8.380 nan 0.000 0.500 178 P HA -0.145 nan 4.420 nan 0.000 0.219 178 P C 1.575 178.859 177.300 -0.027 0.000 1.146 178 P CA 1.041 64.109 63.100 -0.052 0.000 0.808 178 P CB 0.045 31.614 31.700 -0.218 0.000 0.779 179 V N -3.552 116.521 119.914 0.264 0.000 2.913 179 V HA -0.104 4.017 4.120 0.000 0.000 0.260 179 V C 2.012 178.266 176.094 0.268 0.000 1.098 179 V CA 1.438 63.985 62.300 0.412 0.000 1.121 179 V CB -1.451 30.665 31.823 0.488 0.000 0.714 179 V HN 0.007 nan 8.190 nan 0.000 0.487 180 L N 0.572 121.879 121.223 0.140 0.000 2.638 180 L HA 0.291 4.631 4.340 0.000 0.000 0.232 180 L C 1.283 178.169 176.870 0.026 0.000 1.099 180 L CA 0.310 55.204 54.840 0.090 0.000 0.883 180 L CB 0.404 42.508 42.059 0.075 0.000 1.136 180 L HN 0.642 nan 8.230 nan 0.000 0.492 181 C N -2.748 116.538 119.300 -0.022 0.000 2.365 181 C HA 0.485 4.945 4.460 0.000 0.000 0.349 181 C C -1.082 173.849 174.990 -0.098 0.000 1.191 181 C CA -1.796 57.174 59.018 -0.080 0.000 2.114 181 C CB 1.847 29.518 27.740 -0.114 0.000 2.367 181 C HN -0.052 nan 8.230 nan 0.000 0.530 182 P HA -0.081 nan 4.420 nan 0.000 0.216 182 P C 1.298 178.591 177.300 -0.011 0.000 1.153 182 P CA 1.763 64.826 63.100 -0.062 0.000 0.858 182 P CB -0.092 31.561 31.700 -0.077 0.000 0.789 183 W N -0.009 121.159 121.300 -0.220 0.000 2.335 183 W HA -0.010 4.651 4.660 0.001 0.000 0.311 183 W C 2.645 178.787 176.519 -0.627 0.000 1.213 183 W CA 1.667 58.847 57.345 -0.274 0.000 1.274 183 W CB -2.009 27.386 29.460 -0.110 0.000 1.148 183 W HN -0.016 nan 8.180 nan 0.000 0.498 184 G N 0.027 108.531 108.800 -0.493 0.000 2.402 184 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 184 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 184 G C 1.634 175.840 174.900 -1.157 0.000 1.162 184 G CA 1.008 45.365 45.100 -1.238 0.000 0.777 184 G HN 0.212 nan 8.290 nan 0.000 0.539 185 K N 0.408 120.470 120.400 -0.564 0.000 2.057 185 K HA -0.068 4.252 4.320 0.000 0.000 0.207 185 K C 2.566 178.942 176.600 -0.374 0.000 1.049 185 K CA 1.304 57.367 56.287 -0.374 0.000 0.931 185 K CB -0.126 32.381 32.500 0.012 0.000 0.714 185 K HN 0.209 nan 8.250 nan 0.000 0.440 186 K N 0.335 120.550 120.400 -0.309 0.000 2.057 186 K HA -0.067 4.253 4.320 0.000 0.000 0.206 186 K C 2.201 178.603 176.600 -0.329 0.000 1.050 186 K CA 1.133 57.290 56.287 -0.216 0.000 0.935 186 K CB -0.081 32.345 32.500 -0.123 0.000 0.715 186 K HN 0.110 nan 8.250 nan 0.000 0.439 187 A N 1.042 123.494 122.820 -0.613 0.000 1.855 187 A HA -0.129 4.191 4.320 0.000 0.000 0.215 187 A C 1.895 179.157 177.584 -0.536 0.000 1.191 187 A CA 1.242 52.857 52.037 -0.704 0.000 0.613 187 A CB -0.657 17.546 19.000 -1.328 0.000 0.829 187 A HN 0.147 nan 8.150 nan 0.000 0.442 188 F N 1.071 120.473 119.950 -0.914 0.000 2.171 188 F HA -0.109 4.419 4.527 0.000 0.000 0.300 188 F C 2.844 178.294 175.800 -0.584 0.000 1.090 188 F CA 0.910 58.282 58.000 -1.047 0.000 1.293 188 F CB -1.193 36.531 39.000 -2.127 0.000 1.013 188 F HN 0.149 nan 8.300 nan 0.000 0.486 189 S N -0.015 115.566 115.700 -0.199 0.000 2.359 189 S HA -0.157 4.313 4.470 0.000 0.000 0.224 189 S C 2.483 177.153 174.600 0.118 0.000 1.035 189 S CA 1.371 59.685 58.200 0.191 0.000 1.018 189 S CB -1.030 62.280 63.200 0.184 0.000 0.876 189 S HN 0.483 nan 8.310 nan 0.000 0.448 190 G N -0.623 108.187 108.800 0.017 0.000 2.394 190 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 190 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 190 G C 1.104 175.957 174.900 -0.078 0.000 1.176 190 G CA 0.467 45.559 45.100 -0.013 0.000 0.786 190 G HN 0.550 nan 8.290 nan 0.000 0.533 191 Y N -0.397 119.757 120.300 -0.244 0.000 2.397 191 Y HA 0.350 4.899 4.550 -0.000 0.000 0.292 191 Y C 2.311 178.185 175.900 -0.044 0.000 1.115 191 Y CA 0.374 58.329 58.100 -0.242 0.000 1.208 191 Y CB 0.357 38.528 38.460 -0.482 0.000 1.046 191 Y HN 0.033 nan 8.280 nan 0.000 0.552 192 L N -1.486 119.812 121.223 0.126 0.000 2.781 192 L HA 0.419 4.759 4.340 0.000 0.000 0.245 192 L C 0.892 177.915 176.870 0.255 0.000 1.118 192 L CA 0.207 55.140 54.840 0.156 0.000 0.918 192 L CB 0.243 42.346 42.059 0.073 0.000 1.246 192 L HN 0.246 nan 8.230 nan 0.000 0.526 198 K N 0.413 120.788 120.400 -0.042 0.000 2.362 198 K HA 0.074 4.394 4.320 0.000 0.000 0.200 198 K C 1.134 177.811 176.600 0.130 0.000 1.046 198 K CA 1.365 57.696 56.287 0.072 0.000 0.952 198 K CB -0.183 32.406 32.500 0.149 0.000 0.753 198 K HN 0.477 nan 8.250 nan 0.000 0.466 199 W N 1.625 122.787 121.300 -0.230 0.000 2.381 199 W HA -0.040 4.620 4.660 0.001 0.000 0.301 199 W C 1.593 177.919 176.519 -0.321 0.000 1.205 199 W CA 0.522 57.598 57.345 -0.448 0.000 1.285 199 W CB -0.512 28.784 29.460 -0.274 0.000 1.133 199 W HN -0.028 nan 8.180 nan 0.000 0.521 200 K N 0.103 120.491 120.400 -0.020 0.000 2.209 200 K HA -0.044 4.276 4.320 0.000 0.000 0.204 200 K C 2.047 178.550 176.600 -0.163 0.000 1.048 200 K CA 1.266 57.435 56.287 -0.198 0.000 0.940 200 K CB -0.446 31.671 32.500 -0.638 0.000 0.729 200 K HN 0.026 nan 8.250 nan 0.000 0.451 201 A N 0.203 122.924 122.820 -0.165 0.000 2.172 201 A HA -0.113 4.207 4.320 0.000 0.000 0.216 201 A C 0.678 178.026 177.584 -0.393 0.000 1.154 201 A CA 0.990 52.880 52.037 -0.244 0.000 0.701 201 A CB -0.253 18.532 19.000 -0.358 0.000 0.789 201 A HN 0.310 nan 8.150 nan 0.000 0.465 202 Y N -0.761 119.504 120.300 -0.059 0.000 2.716 202 Y HA 0.277 4.827 4.550 0.001 0.000 0.260 202 Y C -0.064 176.024 175.900 0.313 0.000 1.141 202 Y CA -1.154 56.977 58.100 0.051 0.000 1.168 202 Y CB 0.644 39.074 38.460 -0.049 0.000 1.189 202 Y HN 0.223 nan 8.280 nan 0.000 0.549 203 D N 0.334 120.944 120.400 0.351 0.000 2.481 203 D HA 0.384 5.025 4.640 0.000 0.000 0.246 203 D C 0.803 177.295 176.300 0.320 0.000 1.109 203 D CA 0.032 54.272 54.000 0.400 0.000 0.845 203 D CB 2.117 43.133 40.800 0.359 0.000 1.160 203 D HN 0.241 nan 8.370 nan 0.000 0.534 204 A N 3.139 126.123 122.820 0.273 0.000 1.940 204 A HA -0.150 4.170 4.320 0.000 0.000 0.219 204 A C 1.952 179.779 177.584 0.406 0.000 1.176 204 A CA 1.721 53.884 52.037 0.210 0.000 0.631 204 A CB -0.378 18.560 19.000 -0.103 0.000 0.814 204 A HN 0.642 nan 8.150 nan 0.000 0.446 205 T N -1.374 113.424 114.554 0.406 0.000 2.746 205 T HA -0.153 4.197 4.350 0.000 0.000 0.267 205 T C 1.903 176.750 174.700 0.246 0.000 1.039 205 T CA 1.391 63.720 62.100 0.382 0.000 1.142 205 T CB -0.441 68.598 68.868 0.286 0.000 0.866 205 T HN 0.712 nan 8.240 nan 0.000 0.444 206 H N 0.993 120.164 119.070 0.169 0.000 2.326 206 H HA 0.062 4.618 4.556 0.000 0.000 0.301 206 H C 2.226 177.618 175.328 0.107 0.000 1.081 206 H CA 1.158 57.276 56.048 0.117 0.000 1.334 206 H CB -0.335 29.492 29.762 0.109 0.000 1.385 206 H HN 0.293 nan 8.280 nan 0.000 0.504 207 L N 0.280 121.603 121.223 0.166 0.000 2.083 207 L HA -0.131 4.209 4.340 0.000 0.000 0.209 207 L C 2.908 179.829 176.870 0.086 0.000 1.083 207 L CA 0.854 55.761 54.840 0.113 0.000 0.752 207 L CB -0.321 41.843 42.059 0.175 0.000 0.899 207 L HN 0.134 nan 8.230 nan 0.000 0.433 208 V N -0.100 119.880 119.914 0.110 0.000 2.626 208 V HA -0.231 3.889 4.120 0.000 0.000 0.252 208 V C 2.347 178.441 176.094 0.001 0.000 1.067 208 V CA 1.596 63.929 62.300 0.055 0.000 1.081 208 V CB -0.294 31.504 31.823 -0.041 0.000 0.686 208 V HN 0.418 nan 8.190 nan 0.000 0.468 209 K N 0.662 121.027 120.400 -0.059 0.000 2.280 209 K HA -0.060 4.260 4.320 0.000 0.000 0.202 209 K C 1.623 178.181 176.600 -0.069 0.000 1.047 209 K CA 1.576 57.811 56.287 -0.088 0.000 0.942 209 K CB -0.123 32.297 32.500 -0.134 0.000 0.739 209 K HN 0.689 nan 8.250 nan 0.000 0.457 210 S N -1.131 114.533 115.700 -0.061 0.000 2.650 210 S HA 0.073 4.543 4.470 0.000 0.000 0.240 210 S C -0.132 174.478 174.600 0.017 0.000 1.007 210 S CA -0.782 57.394 58.200 -0.039 0.000 0.984 210 S CB -0.258 62.894 63.200 -0.081 0.000 0.910 210 S HN 0.210 nan 8.310 nan 0.000 0.509 211 Y N 5.136 125.406 120.300 -0.050 0.000 2.526 211 Y HA 0.383 4.933 4.550 0.000 0.000 0.330 211 Y C -2.022 173.863 175.900 -0.025 0.000 1.156 211 Y CA -1.407 56.678 58.100 -0.024 0.000 1.419 211 Y CB 0.480 38.933 38.460 -0.011 0.000 1.250 211 Y HN 0.213 nan 8.280 nan 0.000 0.540 217 D N 3.130 123.378 120.400 -0.254 0.000 2.392 217 D HA 0.652 5.292 4.640 0.000 0.000 0.228 217 D C -0.652 175.589 176.300 -0.098 0.000 1.074 217 D CA 0.005 53.844 54.000 -0.267 0.000 0.838 217 D CB 2.753 43.125 40.800 -0.715 0.000 1.067 217 D HN 0.129 nan 8.370 nan 0.000 0.511 218 I N 2.484 123.027 120.570 -0.046 0.000 2.433 218 I HA 0.304 4.475 4.170 0.000 0.000 0.292 218 I C -0.644 175.376 176.117 -0.161 0.000 1.001 218 I CA -1.020 60.253 61.300 -0.044 0.000 1.119 218 I CB 2.086 40.103 38.000 0.029 0.000 1.289 218 I HN 0.064 nan 8.210 nan 0.000 0.438 219 L N 8.234 129.235 121.223 -0.371 0.000 2.356 219 L HA 0.680 5.020 4.340 0.000 0.000 0.277 219 L C -1.192 175.492 176.870 -0.310 0.000 0.996 219 L CA -0.091 54.444 54.840 -0.508 0.000 0.822 219 L CB 1.379 42.785 42.059 -1.087 0.000 1.256 219 L HN 0.446 nan 8.230 nan 0.000 0.413 220 I N 4.167 124.639 120.570 -0.163 0.000 2.533 220 I HA 0.400 4.570 4.170 0.000 0.000 0.290 220 I C -1.069 174.941 176.117 -0.179 0.000 1.056 220 I CA -0.602 60.669 61.300 -0.048 0.000 1.057 220 I CB 2.042 40.176 38.000 0.223 0.000 1.240 220 I HN 0.509 nan 8.210 nan 0.000 0.423 221 D N 5.058 125.358 120.400 -0.166 0.000 2.256 221 D HA 0.391 5.031 4.640 0.000 0.000 0.246 221 D C -0.849 175.520 176.300 0.116 0.000 1.042 221 D CA -0.305 53.598 54.000 -0.162 0.000 0.841 221 D CB 2.419 43.109 40.800 -0.185 0.000 1.223 221 D HN 0.303 nan 8.370 nan 0.000 0.470 222 Q N 0.766 120.519 119.800 -0.079 0.000 2.274 222 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 222 Q C -0.678 175.186 176.000 -0.227 0.000 1.015 222 Q CA -0.773 55.000 55.803 -0.049 0.000 0.775 222 Q CB 1.735 30.471 28.738 -0.003 0.000 1.256 222 Q HN 0.473 nan 8.270 nan 0.000 0.442 223 G N 2.799 111.271 108.800 -0.546 0.000 2.406 223 G HA2 0.130 4.090 3.960 0.000 0.000 0.251 223 G HA3 0.130 4.090 3.960 0.000 0.000 0.251 223 G C 0.173 174.992 174.900 -0.134 0.000 1.271 223 G CA -0.342 44.503 45.100 -0.424 0.000 0.859 223 G HN 0.810 nan 8.290 nan 0.000 0.540 224 K N 0.657 121.036 120.400 -0.036 0.000 2.296 224 K HA -0.037 4.284 4.320 0.000 0.000 0.200 224 K C 0.894 177.484 176.600 -0.017 0.000 1.048 224 K CA 0.754 57.037 56.287 -0.005 0.000 0.966 224 K CB 0.253 32.765 32.500 0.019 0.000 0.754 224 K HN 0.476 nan 8.250 nan 0.000 0.466 225 D N 0.922 121.305 120.400 -0.028 0.000 2.491 225 D HA -0.026 4.614 4.640 0.000 0.000 0.228 225 D C -0.878 175.386 176.300 -0.060 0.000 1.183 225 D CA -0.102 53.873 54.000 -0.042 0.000 0.827 225 D CB -0.009 40.767 40.800 -0.040 0.000 0.989 225 D HN 0.061 nan 8.370 nan 0.000 0.494 226 D N 0.770 121.134 120.400 -0.060 0.000 2.339 226 D HA -0.042 4.598 4.640 0.000 0.000 0.256 226 D C 1.163 177.368 176.300 -0.159 0.000 1.214 226 D CA -0.080 53.884 54.000 -0.060 0.000 0.877 226 D CB 1.442 42.261 40.800 0.032 0.000 1.111 226 D HN -0.023 nan 8.370 nan 0.000 0.478 227 Q N 3.432 123.030 119.800 -0.337 0.000 2.181 227 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 227 Q C 1.088 176.827 176.000 -0.436 0.000 0.980 227 Q CA 1.708 57.245 55.803 -0.443 0.000 0.862 227 Q CB -0.199 28.172 28.738 -0.612 0.000 0.905 227 Q HN 0.574 nan 8.270 nan 0.000 0.429 228 F N -0.867 118.968 119.950 -0.192 0.000 2.367 228 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 228 F C 1.750 177.390 175.800 -0.266 0.000 1.094 228 F CA 0.353 58.147 58.000 -0.344 0.000 1.409 228 F CB -0.732 37.963 39.000 -0.509 0.000 1.064 228 F HN 0.143 nan 8.300 nan 0.000 0.528 229 L N 0.235 121.454 121.223 -0.006 0.000 2.027 229 L HA -0.122 4.219 4.340 0.000 0.000 0.206 229 L C 2.000 178.843 176.870 -0.045 0.000 1.074 229 L CA 1.779 56.616 54.840 -0.004 0.000 0.745 229 L CB -0.737 41.342 42.059 0.033 0.000 0.898 229 L HN 0.096 nan 8.230 nan 0.000 0.433 230 L N -0.622 120.559 121.223 -0.070 0.000 2.201 230 L HA -0.161 4.179 4.340 0.000 0.000 0.212 230 L C 1.688 178.507 176.870 -0.085 0.000 1.105 230 L CA 0.870 55.667 54.840 -0.071 0.000 0.775 230 L CB -0.721 41.289 42.059 -0.081 0.000 0.913 230 L HN 0.264 nan 8.230 nan 0.000 0.440 231 D N 0.085 120.418 120.400 -0.112 0.000 2.363 231 D HA 0.037 4.677 4.640 0.000 0.000 0.220 231 D C 1.625 177.832 176.300 -0.155 0.000 0.994 231 D CA 1.026 54.948 54.000 -0.131 0.000 0.890 231 D CB 0.284 40.995 40.800 -0.148 0.000 0.906 231 D HN 0.356 nan 8.370 nan 0.000 0.530 232 G N 0.963 109.682 108.800 -0.135 0.000 2.136 232 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 232 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 232 G C 1.050 175.845 174.900 -0.176 0.000 0.989 232 G CA 0.109 45.135 45.100 -0.123 0.000 0.682 232 G HN 0.225 nan 8.290 nan 0.000 0.522 233 Q N -0.647 118.987 119.800 -0.276 0.000 2.311 233 Q HA 0.203 4.543 4.340 0.000 0.000 0.203 233 Q C 2.755 178.648 176.000 -0.178 0.000 0.954 233 Q CA 1.116 56.687 55.803 -0.387 0.000 0.885 233 Q CB 0.089 28.286 28.738 -0.901 0.000 0.963 233 Q HN 0.714 nan 8.270 nan 0.000 0.471 234 L N -0.752 120.416 121.223 -0.093 0.000 2.316 234 L HA 0.130 4.470 4.340 0.000 0.000 0.207 234 L C 0.823 177.701 176.870 0.013 0.000 1.070 234 L CA -0.045 54.793 54.840 -0.003 0.000 0.820 234 L CB -0.067 42.028 42.059 0.059 0.000 0.992 234 L HN 0.060 nan 8.230 nan 0.000 0.466 235 L N 0.790 122.013 121.223 -0.000 0.000 3.739 235 L HA -0.209 4.131 4.340 0.000 0.000 0.442 235 L C -1.359 175.516 176.870 0.008 0.000 1.241 235 L CA -0.565 54.278 54.840 0.004 0.000 0.819 235 L CB -1.404 40.663 42.059 0.013 0.000 1.679 235 L HN 0.204 nan 8.230 nan 0.000 0.889 236 P HA -0.149 nan 4.420 nan 0.000 0.218 236 P C 1.073 178.257 177.300 -0.194 0.000 1.149 236 P CA 1.225 64.264 63.100 -0.101 0.000 0.817 236 P CB 0.182 31.781 31.700 -0.169 0.000 0.785 237 D N -0.173 120.126 120.400 -0.169 0.000 2.178 237 D HA -0.127 4.514 4.640 0.000 0.000 0.201 237 D C 1.638 177.886 176.300 -0.087 0.000 0.980 237 D CA 0.854 54.757 54.000 -0.161 0.000 0.842 237 D CB -0.531 40.210 40.800 -0.098 0.000 0.948 237 D HN 0.140 nan 8.370 nan 0.000 0.472 238 N N 0.444 119.130 118.700 -0.023 0.000 2.120 238 N HA -0.143 4.597 4.740 0.000 0.000 0.188 238 N C 1.576 177.112 175.510 0.043 0.000 1.024 238 N CA 0.437 53.498 53.050 0.018 0.000 0.852 238 N CB -0.593 37.928 38.487 0.055 0.000 1.003 238 N HN 0.207 nan 8.380 nan 0.000 0.424 239 F N 1.551 121.452 119.950 -0.080 0.000 2.163 239 F HA -0.011 4.517 4.527 0.001 0.000 0.297 239 F C 1.917 177.652 175.800 -0.108 0.000 1.094 239 F CA 0.777 58.733 58.000 -0.073 0.000 1.290 239 F CB -0.095 38.869 39.000 -0.061 0.000 1.017 239 F HN -0.137 nan 8.300 nan 0.000 0.483 240 I N 0.982 121.445 120.570 -0.180 0.000 2.226 240 I HA -0.259 3.912 4.170 0.000 0.000 0.245 240 I C 2.738 178.707 176.117 -0.246 0.000 1.100 240 I CA 1.434 62.569 61.300 -0.274 0.000 1.374 240 I CB -2.263 35.566 38.000 -0.285 0.000 1.057 240 I HN 0.243 nan 8.210 nan 0.000 0.413 241 A N 0.844 123.557 122.820 -0.178 0.000 1.933 241 A HA -0.074 4.246 4.320 0.000 0.000 0.218 241 A C 2.563 180.055 177.584 -0.153 0.000 1.175 241 A CA 1.868 53.826 52.037 -0.133 0.000 0.628 241 A CB -0.714 18.234 19.000 -0.085 0.000 0.814 241 A HN 0.410 nan 8.150 nan 0.000 0.444 242 A N -1.111 121.592 122.820 -0.194 0.000 1.930 242 A HA -0.126 4.195 4.320 0.000 0.000 0.217 242 A C 2.276 179.699 177.584 -0.269 0.000 1.175 242 A CA 1.572 53.489 52.037 -0.200 0.000 0.627 242 A CB -1.169 17.726 19.000 -0.176 0.000 0.815 242 A HN 0.587 nan 8.150 nan 0.000 0.443 243 C N -1.073 117.975 119.300 -0.420 0.000 2.432 243 C HA -0.077 4.384 4.460 0.000 0.000 0.277 243 C C 3.035 177.900 174.990 -0.209 0.000 1.249 243 C CA 1.578 60.372 59.018 -0.374 0.000 1.725 243 C CB -1.429 26.024 27.740 -0.478 0.000 2.028 243 C HN 0.642 nan 8.230 nan 0.000 0.477 244 T N 0.536 114.984 114.554 -0.177 0.000 2.788 244 T HA -0.182 4.168 4.350 0.000 0.000 0.268 244 T C 1.595 176.244 174.700 -0.086 0.000 1.044 244 T CA 1.474 63.507 62.100 -0.110 0.000 1.139 244 T CB -0.303 68.509 68.868 -0.093 0.000 0.867 244 T HN 0.654 nan 8.240 nan 0.000 0.454 245 E N 0.467 120.611 120.200 -0.093 0.000 2.152 245 E HA -0.060 4.290 4.350 0.000 0.000 0.192 245 E C 2.006 178.569 176.600 -0.062 0.000 0.983 245 E CA 0.755 57.114 56.400 -0.069 0.000 0.818 245 E CB -0.002 29.659 29.700 -0.066 0.000 0.758 245 E HN 0.272 nan 8.360 nan 0.000 0.467 246 K N 0.761 121.115 120.400 -0.076 0.000 2.444 246 K HA -0.034 4.287 4.320 0.000 0.000 0.193 246 K C -0.188 176.386 176.600 -0.043 0.000 1.024 246 K CA 0.294 56.549 56.287 -0.054 0.000 1.077 246 K CB 0.353 32.820 32.500 -0.055 0.000 0.833 246 K HN -0.186 nan 8.250 nan 0.000 0.517 247 K N 0.435 120.803 120.400 -0.053 0.000 3.088 247 K HA -0.191 4.130 4.320 0.000 0.000 0.273 247 K C -0.536 176.041 176.600 -0.039 0.000 1.111 247 K CA 0.614 56.877 56.287 -0.041 0.000 0.803 247 K CB -2.188 30.298 32.500 -0.023 0.000 1.226 247 K HN 0.232 nan 8.250 nan 0.000 0.485 248 I N 2.080 122.610 120.570 -0.066 0.000 2.416 248 I HA 0.109 4.280 4.170 0.000 0.000 0.288 248 I C -1.740 174.328 176.117 -0.082 0.000 1.051 248 I CA -2.378 58.876 61.300 -0.077 0.000 1.375 248 I CB 0.231 38.151 38.000 -0.133 0.000 1.407 248 I HN -0.160 nan 8.210 nan 0.000 0.516 249 P HA 0.177 nan 4.420 nan 0.000 0.275 249 P C -0.459 176.815 177.300 -0.045 0.000 1.276 249 P CA 0.020 63.096 63.100 -0.039 0.000 0.782 249 P CB 0.882 32.571 31.700 -0.018 0.000 0.851 250 V N 5.392 125.283 119.914 -0.038 0.000 2.604 250 V HA 0.384 4.504 4.120 0.000 0.000 0.305 250 V C -0.745 175.358 176.094 0.015 0.000 1.043 250 V CA -0.915 61.378 62.300 -0.011 0.000 0.888 250 V CB 2.411 34.228 31.823 -0.009 0.000 0.995 250 V HN 0.113 nan 8.190 nan 0.000 0.429 251 V N 7.680 127.596 119.914 0.002 0.000 2.328 251 V HA 0.421 4.542 4.120 0.000 0.000 0.278 251 V C -0.513 175.606 176.094 0.042 0.000 1.021 251 V CA -0.391 61.907 62.300 -0.003 0.000 0.838 251 V CB 1.031 32.810 31.823 -0.073 0.000 0.999 251 V HN 0.723 nan 8.190 nan 0.000 0.447 252 F N 6.249 126.165 119.950 -0.058 0.000 2.402 252 F HA 0.615 5.142 4.527 0.000 0.000 0.355 252 F C 0.374 176.143 175.800 -0.052 0.000 1.123 252 F CA -0.687 57.288 58.000 -0.042 0.000 1.021 252 F CB 0.927 39.928 39.000 0.002 0.000 1.160 252 F HN 0.365 nan 8.300 nan 0.000 0.451 253 R N 6.818 126.912 120.500 -0.677 0.000 2.288 253 R HA 0.407 4.747 4.340 0.000 0.000 0.326 253 R C -1.469 174.396 176.300 -0.723 0.000 0.959 253 R CA -1.162 54.608 56.100 -0.549 0.000 0.834 253 R CB 1.676 31.734 30.300 -0.403 0.000 1.157 253 R HN 0.568 nan 8.270 nan 0.000 0.470 254 L N 3.561 124.477 121.223 -0.512 0.000 2.278 254 L HA 0.123 4.463 4.340 0.000 0.000 0.287 254 L C -0.388 176.390 176.870 -0.154 0.000 1.072 254 L CA 0.266 54.920 54.840 -0.311 0.000 0.819 254 L CB 0.939 42.951 42.059 -0.079 0.000 1.176 254 L HN 0.404 nan 8.230 nan 0.000 0.435 255 Q N 4.892 124.625 119.800 -0.111 0.000 2.368 255 Q HA 0.245 4.585 4.340 0.000 0.000 0.256 255 Q C -0.579 175.567 176.000 0.242 0.000 0.980 255 Q CA -0.576 55.263 55.803 0.059 0.000 0.887 255 Q CB 1.344 30.069 28.738 -0.023 0.000 1.221 255 Q HN 0.498 nan 8.270 nan 0.000 0.458 256 E N 2.138 122.469 120.200 0.218 0.000 2.465 256 E HA -0.082 4.268 4.350 0.000 0.000 0.260 256 E C -0.016 176.649 176.600 0.108 0.000 0.980 256 E CA 0.486 56.968 56.400 0.138 0.000 0.927 256 E CB 0.408 30.165 29.700 0.096 0.000 0.934 256 E HN 0.460 nan 8.360 nan 0.000 0.459 257 D N 0.771 121.181 120.400 0.017 0.000 2.978 257 D HA -0.238 4.402 4.640 0.000 0.000 0.205 257 D C -0.504 175.706 176.300 -0.151 0.000 1.093 257 D CA 1.130 55.080 54.000 -0.084 0.000 1.006 257 D CB -1.685 39.032 40.800 -0.137 0.000 1.116 257 D HN 0.456 nan 8.370 nan 0.000 0.419 258 Y N 1.121 121.438 120.300 0.028 0.000 2.304 258 Y HA 0.353 4.903 4.550 0.000 0.000 0.327 258 Y C 1.490 177.318 175.900 -0.120 0.000 1.209 258 Y CA -0.219 57.895 58.100 0.024 0.000 1.299 258 Y CB 0.797 39.340 38.460 0.138 0.000 1.249 258 Y HN -0.051 nan 8.280 nan 0.000 0.519 259 D N -1.077 119.385 120.400 0.104 0.000 2.570 259 D HA 0.108 4.748 4.640 0.000 0.000 0.266 259 D C 0.279 176.617 176.300 0.064 0.000 1.182 259 D CA -0.287 53.744 54.000 0.052 0.000 1.088 259 D CB 0.036 40.899 40.800 0.104 0.000 1.186 259 D HN 0.605 nan 8.370 nan 0.000 0.618 260 H N -1.533 117.610 119.070 0.121 0.000 2.539 260 H HA 0.255 4.811 4.556 0.000 0.000 0.269 260 H C 0.203 175.780 175.328 0.414 0.000 0.980 260 H CA 0.376 56.615 56.048 0.320 0.000 1.152 260 H CB 0.018 30.019 29.762 0.399 0.000 1.407 260 H HN 0.353 nan 8.280 nan 0.000 0.564 261 S N -1.463 114.459 115.700 0.369 0.000 2.624 261 S HA -0.037 4.433 4.470 0.000 0.000 0.263 261 S C 0.907 175.555 174.600 0.081 0.000 1.287 261 S CA -0.622 57.755 58.200 0.295 0.000 0.990 261 S CB 0.344 63.784 63.200 0.400 0.000 0.950 261 S HN 0.290 nan 8.310 nan 0.000 0.561 262 Y N -0.015 120.236 120.300 -0.082 0.000 2.497 262 Y HA -0.014 4.536 4.550 0.001 0.000 0.292 262 Y C 1.669 177.415 175.900 -0.257 0.000 1.137 262 Y CA 1.088 59.026 58.100 -0.271 0.000 1.285 262 Y CB -0.684 37.577 38.460 -0.331 0.000 0.991 262 Y HN 0.709 nan 8.280 nan 0.000 0.556 263 Y N -2.090 118.288 120.300 0.130 0.000 2.242 263 Y HA -0.266 4.285 4.550 0.000 0.000 0.291 263 Y C 2.257 178.252 175.900 0.158 0.000 1.137 263 Y CA 1.337 59.508 58.100 0.119 0.000 1.181 263 Y CB -0.894 37.655 38.460 0.147 0.000 0.989 263 Y HN 0.218 nan 8.280 nan 0.000 0.527 264 F N 0.348 120.431 119.950 0.221 0.000 2.113 264 F HA -0.156 4.371 4.527 0.000 0.000 0.297 264 F C 1.976 177.778 175.800 0.003 0.000 1.103 264 F CA 1.173 59.294 58.000 0.203 0.000 1.248 264 F CB -0.860 38.303 39.000 0.272 0.000 0.999 264 F HN -0.054 nan 8.300 nan 0.000 0.475 265 I N 0.965 121.142 120.570 -0.656 0.000 2.163 265 I HA -0.343 3.827 4.170 0.000 0.000 0.243 265 I C 2.750 178.459 176.117 -0.679 0.000 1.085 265 I CA 1.506 62.107 61.300 -1.164 0.000 1.347 265 I CB -1.138 36.050 38.000 -1.353 0.000 1.044 265 I HN 0.290 nan 8.210 nan 0.000 0.408 266 A N 0.169 122.755 122.820 -0.390 0.000 1.978 266 A HA -0.201 4.119 4.320 0.000 0.000 0.220 266 A C 2.344 179.789 177.584 -0.231 0.000 1.170 266 A CA 2.365 54.253 52.037 -0.248 0.000 0.636 266 A CB -1.031 17.879 19.000 -0.149 0.000 0.810 266 A HN 0.432 nan 8.150 nan 0.000 0.448 267 T N -1.091 113.276 114.554 -0.313 0.000 2.867 267 T HA -0.035 4.316 4.350 0.000 0.000 0.268 267 T C 0.845 175.105 174.700 -0.733 0.000 1.057 267 T CA 1.432 63.196 62.100 -0.561 0.000 1.136 267 T CB -0.311 68.062 68.868 -0.824 0.000 0.874 267 T HN 0.492 nan 8.240 nan 0.000 0.466 268 F N -0.777 119.117 119.950 -0.094 0.000 2.706 268 F HA 0.455 4.983 4.527 0.000 0.000 0.313 268 F C 1.428 177.367 175.800 0.231 0.000 1.096 268 F CA -1.060 56.974 58.000 0.056 0.000 1.219 268 F CB -0.265 38.758 39.000 0.038 0.000 1.051 268 F HN -0.003 nan 8.300 nan 0.000 0.568 269 I N 0.418 121.129 120.570 0.235 0.000 2.286 269 I HA -0.256 3.915 4.170 0.000 0.000 0.248 269 I C 2.197 178.509 176.117 0.326 0.000 1.115 269 I CA 1.808 63.295 61.300 0.312 0.000 1.392 269 I CB -0.431 37.597 38.000 0.046 0.000 1.065 269 I HN 0.053 nan 8.210 nan 0.000 0.418 270 T N 0.383 115.051 114.554 0.190 0.000 2.746 270 T HA -0.169 4.181 4.350 0.000 0.000 0.267 270 T C 1.541 176.362 174.700 0.201 0.000 1.039 270 T CA 1.661 63.857 62.100 0.160 0.000 1.142 270 T CB -0.384 68.532 68.868 0.080 0.000 0.866 270 T HN 0.390 nan 8.240 nan 0.000 0.444 271 D N 0.485 121.028 120.400 0.238 0.000 2.123 271 D HA -0.099 4.541 4.640 0.000 0.000 0.196 271 D C 2.021 178.417 176.300 0.159 0.000 0.992 271 D CA 1.098 55.210 54.000 0.187 0.000 0.833 271 D CB -0.365 40.555 40.800 0.200 0.000 0.954 271 D HN 0.561 nan 8.370 nan 0.000 0.455 272 H N -0.107 119.059 119.070 0.159 0.000 2.357 272 H HA -0.037 4.520 4.556 0.001 0.000 0.301 272 H C 2.161 177.590 175.328 0.168 0.000 1.082 272 H CA 0.523 56.670 56.048 0.165 0.000 1.342 272 H CB 0.321 30.333 29.762 0.417 0.000 1.389 272 H HN 0.103 nan 8.280 nan 0.000 0.511 273 I N 1.041 121.795 120.570 0.308 0.000 2.226 273 I HA -0.226 3.944 4.170 0.000 0.000 0.245 273 I C 2.396 178.492 176.117 -0.035 0.000 1.100 273 I CA 1.090 62.486 61.300 0.160 0.000 1.374 273 I CB -0.815 37.301 38.000 0.194 0.000 1.057 273 I HN 0.196 nan 8.210 nan 0.000 0.413 274 R N -0.298 120.167 120.500 -0.058 0.000 2.081 274 R HA -0.219 4.121 4.340 0.000 0.000 0.235 274 R C 2.373 178.566 176.300 -0.177 0.000 1.131 274 R CA 1.579 57.544 56.100 -0.226 0.000 0.960 274 R CB -0.652 29.623 30.300 -0.043 0.000 0.856 274 R HN 0.434 nan 8.270 nan 0.000 0.436 275 H N 0.352 119.307 119.070 -0.192 0.000 2.290 275 H HA -0.156 4.400 4.556 0.000 0.000 0.298 275 H C 1.955 177.179 175.328 -0.174 0.000 1.087 275 H CA 2.076 57.994 56.048 -0.216 0.000 1.291 275 H CB -0.094 29.457 29.762 -0.352 0.000 1.369 275 H HN 0.269 nan 8.280 nan 0.000 0.492 276 H N -0.474 118.554 119.070 -0.070 0.000 2.389 276 H HA 0.004 4.560 4.556 0.001 0.000 0.299 276 H C 2.385 177.633 175.328 -0.133 0.000 1.081 276 H CA 1.089 57.072 56.048 -0.109 0.000 1.345 276 H CB -0.653 29.029 29.762 -0.133 0.000 1.393 276 H HN 0.581 nan 8.280 nan 0.000 0.520 277 A N 1.560 124.316 122.820 -0.107 0.000 1.908 277 A HA -0.221 4.099 4.320 0.000 0.000 0.218 277 A C 2.441 179.916 177.584 -0.181 0.000 1.181 277 A CA 1.884 53.816 52.037 -0.175 0.000 0.627 277 A CB -0.457 18.257 19.000 -0.477 0.000 0.818 277 A HN 0.374 nan 8.150 nan 0.000 0.445 278 K N -1.512 118.711 120.400 -0.294 0.000 2.009 278 K HA -0.197 4.123 4.320 0.000 0.000 0.210 278 K C 1.701 178.035 176.600 -0.443 0.000 1.049 278 K CA 1.965 58.001 56.287 -0.419 0.000 0.929 278 K CB -0.354 31.760 32.500 -0.643 0.000 0.714 278 K HN 0.531 nan 8.250 nan 0.000 0.440 279 Y N 0.520 120.718 120.300 -0.169 0.000 2.516 279 Y HA 0.039 4.590 4.550 0.000 0.000 0.291 279 Y C 1.609 177.479 175.900 -0.050 0.000 1.131 279 Y CA 0.444 58.472 58.100 -0.119 0.000 1.281 279 Y CB 0.128 38.486 38.460 -0.171 0.000 1.013 279 Y HN 0.003 nan 8.280 nan 0.000 0.554 280 L N -0.107 121.154 121.223 0.063 0.000 2.591 280 L HA 0.044 4.384 4.340 0.000 0.000 0.228 280 L C 0.033 176.916 176.870 0.023 0.000 1.133 280 L CA 0.303 55.176 54.840 0.056 0.000 0.880 280 L CB -0.750 41.344 42.059 0.060 0.000 1.033 280 L HN 0.301 nan 8.230 nan 0.000 0.450 281 N N -0.410 118.283 118.700 -0.013 0.000 2.721 281 N HA -0.198 4.542 4.740 0.000 0.000 0.249 281 N C 0.190 175.702 175.510 0.002 0.000 1.072 281 N CA 0.220 53.259 53.050 -0.018 0.000 0.710 281 N CB -0.714 37.772 38.487 -0.002 0.000 0.993 281 N HN 0.483 nan 8.380 nan 0.000 0.547 282 A N 0.000 122.824 122.820 0.007 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 52.065 52.037 0.047 0.000 0.836 282 A CB 0.000 19.042 19.000 0.071 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486