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 2azo_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPRPLLSPPE TEEQLLAQAQ QLSGYTLGEL AALVGLVTPE NLKRDKGWIG DATA SEQUENCE VLLEIWLGAS AGSKPEQDFA ALGVELKTIP VDSLGRPLET TFVCVAPLTG DATA SEQUENCE NSGVTWETSH VRHKLKRVLW IPVEGERSIP LAQRRVGSPL LWSPNEEEDR DATA SEQUENCE QLREDWEELM DMIVLGQVER ITARHGEYLQ IRPKAANAKA LTEAIGARGE DATA SEQUENCE RILTLPRGFY LKKNFTSALL ARHFLIQ 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 3 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 4 P HA 0.521 nan 4.420 nan 0.000 0.273 4 P C -0.795 176.643 177.300 0.229 0.000 1.250 4 P CA -0.365 62.768 63.100 0.055 0.000 0.793 4 P CB 0.777 32.450 31.700 -0.044 0.000 1.011 5 R N 0.429 121.081 120.500 0.253 0.000 2.621 5 R HA 0.496 4.839 4.340 0.005 0.000 0.284 5 R C -2.649 173.710 176.300 0.098 0.000 0.998 5 R CA -2.317 53.885 56.100 0.169 0.000 0.895 5 R CB 0.882 31.213 30.300 0.052 0.000 1.195 5 R HN 0.270 nan 8.270 nan 0.000 0.450 6 P HA 0.028 nan 4.420 nan 0.000 0.264 6 P C -0.325 176.899 177.300 -0.127 0.000 1.193 6 P CA 0.042 62.942 63.100 -0.334 0.000 0.763 6 P CB 0.393 31.643 31.700 -0.749 0.000 0.810 7 L N 3.867 125.071 121.223 -0.032 0.000 2.525 7 L HA -0.040 4.302 4.340 0.005 0.000 0.278 7 L C 2.100 178.943 176.870 -0.044 0.000 1.218 7 L CA 0.116 54.947 54.840 -0.015 0.000 0.878 7 L CB 0.156 42.225 42.059 0.018 0.000 1.127 7 L HN 0.521 nan 8.230 nan 0.000 0.492 8 L N 2.748 123.949 121.223 -0.035 0.000 1.989 8 L HA -0.134 4.209 4.340 0.005 0.000 0.211 8 L C 1.007 177.861 176.870 -0.027 0.000 1.071 8 L CA 1.399 56.216 54.840 -0.038 0.000 0.749 8 L CB 0.206 42.249 42.059 -0.027 0.000 0.890 8 L HN 0.836 nan 8.230 nan 0.000 0.431 9 S N -1.741 113.951 115.700 -0.013 0.000 2.697 9 S HA 0.578 5.051 4.470 0.005 0.000 0.289 9 S C -2.745 171.863 174.600 0.014 0.000 1.149 9 S CA -1.447 56.753 58.200 0.000 0.000 0.850 9 S CB 1.193 64.392 63.200 -0.001 0.000 1.151 9 S HN 0.004 nan 8.310 nan 0.000 0.491 10 P HA 0.290 nan 4.420 nan 0.000 0.269 10 P C -2.767 174.528 177.300 -0.008 0.000 1.215 10 P CA -0.967 62.164 63.100 0.052 0.000 0.780 10 P CB -1.224 30.542 31.700 0.110 0.000 0.898 11 P HA 0.114 nan 4.420 nan 0.000 0.268 11 P C 0.486 177.744 177.300 -0.070 0.000 1.205 11 P CA 0.263 63.310 63.100 -0.088 0.000 0.771 11 P CB 0.351 31.955 31.700 -0.161 0.000 0.858 12 E N -0.261 119.910 120.200 -0.048 0.000 2.285 12 E HA -0.007 4.346 4.350 0.005 0.000 0.194 12 E C 0.385 176.959 176.600 -0.044 0.000 0.997 12 E CA 0.907 57.286 56.400 -0.035 0.000 0.845 12 E CB -0.112 29.574 29.700 -0.023 0.000 0.782 12 E HN 0.582 nan 8.360 nan 0.000 0.491 13 T N -2.421 112.097 114.554 -0.060 0.000 2.933 13 T HA 0.220 4.573 4.350 0.005 0.000 0.305 13 T C 0.446 175.091 174.700 -0.091 0.000 1.092 13 T CA -0.957 61.106 62.100 -0.061 0.000 1.008 13 T CB 1.630 70.474 68.868 -0.041 0.000 1.102 13 T HN 0.078 nan 8.240 nan 0.000 0.469 14 E N 1.187 121.331 120.200 -0.093 0.000 2.401 14 E HA -0.213 4.140 4.350 0.005 0.000 0.199 14 E C 1.520 178.073 176.600 -0.078 0.000 1.023 14 E CA 1.145 57.476 56.400 -0.114 0.000 0.859 14 E CB -0.028 29.623 29.700 -0.081 0.000 0.780 14 E HN 0.869 nan 8.360 nan 0.000 0.523 15 E N 1.545 121.713 120.200 -0.053 0.000 2.216 15 E HA -0.198 4.155 4.350 0.005 0.000 0.192 15 E C 1.866 178.446 176.600 -0.032 0.000 0.988 15 E CA 0.702 57.085 56.400 -0.030 0.000 0.834 15 E CB 0.013 29.701 29.700 -0.019 0.000 0.772 15 E HN 0.446 nan 8.360 nan 0.000 0.479 16 Q N 0.277 120.047 119.800 -0.051 0.000 2.123 16 Q HA -0.027 4.316 4.340 0.005 0.000 0.196 16 Q C 2.365 178.324 176.000 -0.069 0.000 0.958 16 Q CA 0.850 56.625 55.803 -0.047 0.000 0.841 16 Q CB -0.041 28.668 28.738 -0.049 0.000 0.915 16 Q HN 0.240 nan 8.270 nan 0.000 0.455 17 L N 0.912 122.057 121.223 -0.131 0.000 2.012 17 L HA -0.191 4.151 4.340 0.005 0.000 0.210 17 L C 2.062 178.864 176.870 -0.114 0.000 1.073 17 L CA 1.598 56.313 54.840 -0.207 0.000 0.748 17 L CB -0.646 41.165 42.059 -0.413 0.000 0.891 17 L HN 0.214 nan 8.230 nan 0.000 0.431 18 L N -0.126 121.053 121.223 -0.074 0.000 2.046 18 L HA -0.085 4.258 4.340 0.005 0.000 0.208 18 L C 2.554 179.434 176.870 0.017 0.000 1.077 18 L CA 1.974 56.808 54.840 -0.010 0.000 0.747 18 L CB -0.889 41.175 42.059 0.009 0.000 0.896 18 L HN 0.337 nan 8.230 nan 0.000 0.432 19 A N -0.876 121.949 122.820 0.008 0.000 1.908 19 A HA -0.325 3.998 4.320 0.005 0.000 0.218 19 A C 2.258 179.861 177.584 0.032 0.000 1.181 19 A CA 2.033 54.085 52.037 0.024 0.000 0.627 19 A CB -0.785 18.224 19.000 0.015 0.000 0.818 19 A HN 0.608 nan 8.150 nan 0.000 0.445 20 Q N -0.213 119.600 119.800 0.022 0.000 2.046 20 Q HA 0.002 4.344 4.340 0.005 0.000 0.200 20 Q C 2.012 178.044 176.000 0.053 0.000 0.975 20 Q CA 2.211 58.040 55.803 0.044 0.000 0.836 20 Q CB -0.631 28.132 28.738 0.043 0.000 0.896 20 Q HN 0.541 nan 8.270 nan 0.000 0.428 21 A N 0.075 122.922 122.820 0.045 0.000 2.024 21 A HA -0.225 4.098 4.320 0.005 0.000 0.220 21 A C 1.961 179.581 177.584 0.060 0.000 1.164 21 A CA 1.665 53.738 52.037 0.059 0.000 0.643 21 A CB -0.505 18.534 19.000 0.065 0.000 0.806 21 A HN 0.577 nan 8.150 nan 0.000 0.451 22 Q N -1.278 118.561 119.800 0.064 0.000 2.389 22 Q HA -0.014 4.328 4.340 0.005 0.000 0.204 22 Q C 1.906 177.947 176.000 0.068 0.000 0.944 22 Q CA 0.508 56.355 55.803 0.073 0.000 0.908 22 Q CB 0.067 28.853 28.738 0.080 0.000 1.002 22 Q HN 0.686 nan 8.270 nan 0.000 0.493 23 Q N -0.143 119.692 119.800 0.059 0.000 2.432 23 Q HA 0.021 4.363 4.340 0.005 0.000 0.205 23 Q C 1.545 177.580 176.000 0.059 0.000 0.945 23 Q CA 0.483 56.325 55.803 0.066 0.000 0.924 23 Q CB 0.455 29.223 28.738 0.050 0.000 1.016 23 Q HN 0.429 nan 8.270 nan 0.000 0.503 24 L N -0.453 120.778 121.223 0.012 0.000 2.477 24 L HA 0.102 4.445 4.340 0.005 0.000 0.220 24 L C 1.052 178.010 176.870 0.147 0.000 1.106 24 L CA -0.195 54.618 54.840 -0.046 0.000 0.851 24 L CB 0.045 41.997 42.059 -0.178 0.000 0.994 24 L HN -0.118 nan 8.230 nan 0.000 0.462 25 S N 0.476 116.235 115.700 0.098 0.000 2.599 25 S HA 0.140 4.613 4.470 0.005 0.000 0.303 25 S C 1.326 175.922 174.600 -0.007 0.000 1.267 25 S CA 0.984 59.211 58.200 0.046 0.000 1.055 25 S CB 0.471 63.687 63.200 0.028 0.000 0.790 25 S HN 0.663 nan 8.310 nan 0.000 0.500 26 G N 2.340 111.095 108.800 -0.076 0.000 2.245 26 G HA2 -0.289 3.674 3.960 0.005 0.000 0.264 26 G HA3 -0.289 3.674 3.960 0.005 0.000 0.264 26 G C 0.005 174.732 174.900 -0.288 0.000 0.985 26 G CA 0.372 45.357 45.100 -0.191 0.000 0.625 26 G HN 0.654 nan 8.290 nan 0.000 0.536 27 Y N 2.102 122.353 120.300 -0.081 0.000 2.301 27 Y HA 0.490 5.042 4.550 0.004 0.000 0.328 27 Y C 1.555 177.416 175.900 -0.064 0.000 1.242 27 Y CA 0.417 58.464 58.100 -0.089 0.000 1.323 27 Y CB 0.918 39.281 38.460 -0.161 0.000 1.266 27 Y HN 0.276 nan 8.280 nan 0.000 0.527 28 T N -0.725 113.902 114.554 0.122 0.000 2.918 28 T HA 0.307 4.659 4.350 0.005 0.000 0.283 28 T C 1.001 175.770 174.700 0.116 0.000 1.001 28 T CA -0.764 61.388 62.100 0.088 0.000 1.041 28 T CB 0.737 69.648 68.868 0.071 0.000 1.028 28 T HN 0.634 nan 8.240 nan 0.000 0.511 29 L N 1.391 122.696 121.223 0.138 0.000 2.141 29 L HA 0.113 4.456 4.340 0.005 0.000 0.209 29 L C 2.959 179.993 176.870 0.274 0.000 1.094 29 L CA 1.372 56.346 54.840 0.224 0.000 0.763 29 L CB -1.003 41.271 42.059 0.359 0.000 0.908 29 L HN 0.994 nan 8.230 nan 0.000 0.437 30 G N 0.106 109.022 108.800 0.194 0.000 2.422 30 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 30 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 30 G C 1.435 176.439 174.900 0.174 0.000 1.146 30 G CA 0.679 45.883 45.100 0.172 0.000 0.769 30 G HN 0.500 nan 8.290 nan 0.000 0.547 31 E N 0.307 120.598 120.200 0.152 0.000 2.076 31 E HA 0.036 4.388 4.350 0.005 0.000 0.190 31 E C 2.563 179.252 176.600 0.149 0.000 0.979 31 E CA 0.343 56.829 56.400 0.144 0.000 0.807 31 E CB -0.236 29.561 29.700 0.162 0.000 0.761 31 E HN 0.381 nan 8.360 nan 0.000 0.454 32 L N 1.094 122.373 121.223 0.093 0.000 2.056 32 L HA -0.141 4.202 4.340 0.005 0.000 0.207 32 L C 2.698 179.850 176.870 0.470 0.000 1.078 32 L CA 0.949 55.849 54.840 0.100 0.000 0.749 32 L CB -0.632 41.219 42.059 -0.345 0.000 0.901 32 L HN 0.138 nan 8.230 nan 0.000 0.433 33 A N 0.487 123.515 122.820 0.346 0.000 1.845 33 A HA -0.204 4.118 4.320 0.005 0.000 0.215 33 A C 2.566 180.314 177.584 0.274 0.000 1.195 33 A CA 1.898 54.148 52.037 0.355 0.000 0.616 33 A CB -0.938 18.370 19.000 0.513 0.000 0.832 33 A HN 0.378 nan 8.150 nan 0.000 0.443 34 A N -0.708 122.252 122.820 0.233 0.000 1.986 34 A HA -0.103 4.220 4.320 0.005 0.000 0.220 34 A C 2.059 179.733 177.584 0.149 0.000 1.171 34 A CA 1.665 53.801 52.037 0.166 0.000 0.640 34 A CB -0.626 18.456 19.000 0.137 0.000 0.811 34 A HN 0.486 nan 8.150 nan 0.000 0.451 35 L N -0.352 120.997 121.223 0.211 0.000 2.552 35 L HA -0.054 4.289 4.340 0.005 0.000 0.227 35 L C 1.637 178.537 176.870 0.050 0.000 1.146 35 L CA 0.699 55.649 54.840 0.183 0.000 0.858 35 L CB 0.235 42.504 42.059 0.349 0.000 0.969 35 L HN 0.432 nan 8.230 nan 0.000 0.451 36 V N -5.589 114.344 119.914 0.031 0.000 3.477 36 V HA 0.560 4.683 4.120 0.005 0.000 0.297 36 V C 1.265 177.333 176.094 -0.043 0.000 1.433 36 V CA 0.284 62.512 62.300 -0.120 0.000 1.052 36 V CB 0.226 31.896 31.823 -0.255 0.000 0.895 36 V HN 0.295 nan 8.190 nan 0.000 0.438 37 G N 0.854 109.670 108.800 0.026 0.000 2.176 37 G HA2 -0.195 3.767 3.960 0.005 0.000 0.232 37 G HA3 -0.195 3.767 3.960 0.005 0.000 0.232 37 G C -0.093 174.850 174.900 0.072 0.000 0.986 37 G CA 0.147 45.269 45.100 0.037 0.000 0.643 37 G HN 0.491 nan 8.290 nan 0.000 0.522 38 L N 0.534 121.825 121.223 0.114 0.000 2.399 38 L HA 0.718 5.061 4.340 0.005 0.000 0.266 38 L C 0.774 177.778 176.870 0.222 0.000 1.114 38 L CA -0.930 54.020 54.840 0.185 0.000 0.804 38 L CB 1.691 43.895 42.059 0.241 0.000 1.146 38 L HN 0.111 nan 8.230 nan 0.000 0.451 39 V N 1.091 121.140 119.914 0.224 0.000 2.398 39 V HA 0.363 4.486 4.120 0.005 0.000 0.286 39 V C 0.060 176.233 176.094 0.132 0.000 1.026 39 V CA -0.241 62.149 62.300 0.150 0.000 0.868 39 V CB 1.767 33.639 31.823 0.081 0.000 0.982 39 V HN 0.783 nan 8.190 nan 0.000 0.443 40 T N 9.938 124.510 114.554 0.031 0.000 2.779 40 T HA 0.363 4.715 4.350 0.005 0.000 0.296 40 T C -2.165 172.328 174.700 -0.345 0.000 0.938 40 T CA -0.365 61.564 62.100 -0.285 0.000 1.119 40 T CB 0.699 69.446 68.868 -0.201 0.000 0.891 40 T HN 0.820 nan 8.240 nan 0.000 0.526 41 P HA 0.230 nan 4.420 nan 0.000 0.275 41 P C 0.766 177.903 177.300 -0.272 0.000 1.266 41 P CA -0.445 62.456 63.100 -0.332 0.000 0.793 41 P CB 1.110 32.597 31.700 -0.356 0.000 1.074 42 E N -0.506 119.592 120.200 -0.171 0.000 2.152 42 E HA -0.126 4.227 4.350 0.005 0.000 0.192 42 E C 0.302 176.823 176.600 -0.132 0.000 0.983 42 E CA 0.903 57.227 56.400 -0.126 0.000 0.818 42 E CB 0.128 29.779 29.700 -0.081 0.000 0.758 42 E HN 0.584 nan 8.360 nan 0.000 0.467 43 N N -2.510 116.101 118.700 -0.148 0.000 3.364 43 N HA 0.202 4.944 4.740 0.005 0.000 0.294 43 N C -0.748 174.685 175.510 -0.129 0.000 1.562 43 N CA -0.703 52.276 53.050 -0.119 0.000 0.862 43 N CB 0.559 39.006 38.487 -0.066 0.000 1.691 43 N HN -0.193 nan 8.380 nan 0.000 0.572 44 L N -0.257 120.928 121.223 -0.062 0.000 2.928 44 L HA 0.377 4.720 4.340 0.005 0.000 0.246 44 L C 1.672 178.545 176.870 0.004 0.000 1.239 44 L CA -0.232 54.599 54.840 -0.016 0.000 1.035 44 L CB -0.085 42.001 42.059 0.045 0.000 1.360 44 L HN 0.603 nan 8.230 nan 0.000 0.529 45 K N 0.378 120.770 120.400 -0.015 0.000 2.167 45 K HA -0.042 4.281 4.320 0.005 0.000 0.203 45 K C 1.838 178.439 176.600 0.002 0.000 1.052 45 K CA 0.775 57.059 56.287 -0.005 0.000 0.956 45 K CB 0.381 32.873 32.500 -0.013 0.000 0.735 45 K HN 0.213 nan 8.250 nan 0.000 0.451 46 R N 1.434 121.932 120.500 -0.003 0.000 2.043 46 R HA 0.005 4.348 4.340 0.005 0.000 0.221 46 R C 0.001 176.322 176.300 0.034 0.000 1.196 46 R CA 1.160 57.266 56.100 0.009 0.000 0.949 46 R CB -0.954 29.346 30.300 -0.000 0.000 0.838 46 R HN 0.192 nan 8.270 nan 0.000 0.446 47 D N 1.310 121.743 120.400 0.055 0.000 2.393 47 D HA 0.082 4.725 4.640 0.005 0.000 0.232 47 D C 0.538 176.918 176.300 0.133 0.000 1.192 47 D CA -0.020 54.053 54.000 0.122 0.000 0.882 47 D CB 1.034 41.972 40.800 0.230 0.000 1.038 47 D HN 0.118 nan 8.370 nan 0.000 0.499 48 K N 1.926 122.387 120.400 0.102 0.000 2.243 48 K HA 0.002 4.325 4.320 0.005 0.000 0.201 48 K C 1.433 178.112 176.600 0.131 0.000 1.051 48 K CA 0.365 56.710 56.287 0.096 0.000 0.970 48 K CB 0.112 32.645 32.500 0.055 0.000 0.755 48 K HN 0.448 nan 8.250 nan 0.000 0.465 49 G N -0.020 108.859 108.800 0.132 0.000 3.448 49 G HA2 -0.078 3.885 3.960 0.005 0.000 0.261 49 G HA3 -0.078 3.885 3.960 0.005 0.000 0.261 49 G C 0.496 175.485 174.900 0.149 0.000 1.173 49 G CA -0.566 44.605 45.100 0.119 0.000 0.835 49 G HN 0.438 nan 8.290 nan 0.000 0.534 50 W N 0.932 122.252 121.300 0.033 0.000 2.338 50 W HA -0.143 4.519 4.660 0.004 0.000 0.304 50 W C 2.011 178.562 176.519 0.053 0.000 1.212 50 W CA 1.447 58.816 57.345 0.040 0.000 1.264 50 W CB 0.038 29.520 29.460 0.037 0.000 1.142 50 W HN 0.215 nan 8.180 nan 0.000 0.512 51 I N 0.127 120.868 120.570 0.285 0.000 2.252 51 I HA -0.192 3.980 4.170 0.005 0.000 0.245 51 I C 2.653 178.747 176.117 -0.039 0.000 1.102 51 I CA 1.488 62.861 61.300 0.122 0.000 1.385 51 I CB -1.394 36.745 38.000 0.231 0.000 1.064 51 I HN 0.158 nan 8.210 nan 0.000 0.414 52 G N 0.865 109.668 108.800 0.005 0.000 2.421 52 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 52 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 52 G C 1.713 176.566 174.900 -0.078 0.000 1.171 52 G CA 0.980 46.069 45.100 -0.018 0.000 0.775 52 G HN 0.239 nan 8.290 nan 0.000 0.543 53 V N 1.141 120.983 119.914 -0.120 0.000 2.392 53 V HA -0.182 3.941 4.120 0.005 0.000 0.249 53 V C 2.709 178.679 176.094 -0.207 0.000 1.059 53 V CA 1.714 63.920 62.300 -0.157 0.000 1.051 53 V CB -0.606 31.114 31.823 -0.173 0.000 0.658 53 V HN 0.386 nan 8.190 nan 0.000 0.455 54 L N -0.218 120.792 121.223 -0.355 0.000 2.131 54 L HA -0.124 4.218 4.340 0.005 0.000 0.210 54 L C 2.058 178.947 176.870 0.031 0.000 1.092 54 L CA 1.935 56.578 54.840 -0.329 0.000 0.759 54 L CB -0.354 41.295 42.059 -0.683 0.000 0.903 54 L HN 0.255 nan 8.230 nan 0.000 0.435 55 L N -1.274 119.961 121.223 0.020 0.000 2.446 55 L HA 0.029 4.372 4.340 0.005 0.000 0.219 55 L C 2.314 179.274 176.870 0.149 0.000 1.116 55 L CA 0.420 55.338 54.840 0.131 0.000 0.844 55 L CB -0.519 41.582 42.059 0.071 0.000 0.970 55 L HN 0.271 nan 8.230 nan 0.000 0.457 56 E N 0.676 120.902 120.200 0.044 0.000 2.152 56 E HA -0.140 4.213 4.350 0.005 0.000 0.192 56 E C 2.250 178.870 176.600 0.034 0.000 0.983 56 E CA 0.872 57.278 56.400 0.011 0.000 0.818 56 E CB 0.085 29.738 29.700 -0.078 0.000 0.758 56 E HN 0.481 nan 8.360 nan 0.000 0.467 57 I N -0.588 119.984 120.570 0.003 0.000 2.286 57 I HA -0.218 3.955 4.170 0.005 0.000 0.245 57 I C 1.596 177.643 176.117 -0.117 0.000 1.104 57 I CA 0.979 62.221 61.300 -0.097 0.000 1.397 57 I CB -0.124 37.754 38.000 -0.203 0.000 1.072 57 I HN 0.211 nan 8.210 nan 0.000 0.417 58 W N 0.271 121.553 121.300 -0.031 0.000 2.595 58 W HA 0.009 4.671 4.660 0.003 0.000 0.257 58 W C 1.623 178.152 176.519 0.016 0.000 1.267 58 W CA 0.487 57.821 57.345 -0.018 0.000 1.300 58 W CB -0.196 29.247 29.460 -0.029 0.000 1.120 58 W HN 0.033 nan 8.180 nan 0.000 0.618 59 L N 0.101 121.476 121.223 0.254 0.000 2.741 59 L HA 0.386 4.729 4.340 0.005 0.000 0.237 59 L C 1.506 178.497 176.870 0.202 0.000 1.178 59 L CA 0.527 55.509 54.840 0.236 0.000 0.973 59 L CB -0.521 41.766 42.059 0.380 0.000 1.255 59 L HN 0.179 nan 8.230 nan 0.000 0.498 60 G N -0.085 108.782 108.800 0.111 0.000 2.144 60 G HA2 -0.208 3.755 3.960 0.005 0.000 0.218 60 G HA3 -0.208 3.755 3.960 0.005 0.000 0.218 60 G C 0.346 175.281 174.900 0.059 0.000 0.988 60 G CA -0.117 45.025 45.100 0.070 0.000 0.659 60 G HN 0.449 nan 8.290 nan 0.000 0.522 61 A N 0.105 122.951 122.820 0.043 0.000 2.407 61 A HA 0.808 5.131 4.320 0.005 0.000 0.248 61 A C 0.857 178.423 177.584 -0.030 0.000 1.082 61 A CA 1.010 53.047 52.037 -0.000 0.000 0.785 61 A CB 0.574 19.553 19.000 -0.035 0.000 1.020 61 A HN 1.975 nan 8.150 nan 0.000 0.489 62 S N 0.532 116.215 115.700 -0.029 0.000 2.715 62 S HA 0.816 5.289 4.470 0.005 0.000 0.307 62 S C 0.048 174.627 174.600 -0.036 0.000 1.119 62 S CA -0.241 57.938 58.200 -0.035 0.000 0.937 62 S CB 1.285 64.470 63.200 -0.025 0.000 1.150 62 S HN 1.906 nan 8.310 nan 0.000 0.521 63 A N 0.009 122.808 122.820 -0.034 0.000 2.445 63 A HA 0.707 5.029 4.320 0.005 0.000 0.242 63 A C 0.879 178.449 177.584 -0.023 0.000 1.075 63 A CA 0.362 52.381 52.037 -0.029 0.000 0.777 63 A CB -0.850 18.135 19.000 -0.026 0.000 1.013 63 A HN 2.314 nan 8.150 nan 0.000 0.493 64 G N -0.592 108.195 108.800 -0.021 0.000 2.333 64 G HA2 0.397 4.360 3.960 0.005 0.000 0.330 64 G HA3 0.397 4.360 3.960 0.005 0.000 0.330 64 G C -0.245 174.644 174.900 -0.018 0.000 1.465 64 G CA -0.077 45.012 45.100 -0.017 0.000 0.996 64 G HN 1.649 nan 8.290 nan 0.000 0.655 65 S N -0.522 115.169 115.700 -0.014 0.000 2.507 65 S HA 0.367 4.839 4.470 0.005 0.000 0.299 65 S C 0.370 174.959 174.600 -0.018 0.000 1.214 65 S CA 0.507 58.699 58.200 -0.014 0.000 1.137 65 S CB 0.004 63.198 63.200 -0.009 0.000 1.009 65 S HN 0.688 nan 8.310 nan 0.000 0.512 66 K N 6.422 126.808 120.400 -0.023 0.000 2.753 66 K HA 0.369 4.692 4.320 0.005 0.000 0.185 66 K C -1.501 175.081 176.600 -0.030 0.000 1.071 66 K CA -1.664 54.603 56.287 -0.034 0.000 0.999 66 K CB 0.802 33.272 32.500 -0.049 0.000 1.244 66 K HN 0.423 nan 8.250 nan 0.000 0.594 67 P HA -0.153 nan 4.420 nan 0.000 0.216 67 P C -0.593 176.701 177.300 -0.010 0.000 1.150 67 P CA 1.092 64.187 63.100 -0.008 0.000 0.837 67 P CB 0.336 32.036 31.700 -0.001 0.000 0.786 68 E N 0.460 120.643 120.200 -0.030 0.000 2.191 68 E HA 0.184 4.536 4.350 0.005 0.000 0.278 68 E C -0.179 176.363 176.600 -0.098 0.000 0.972 68 E CA -0.497 55.874 56.400 -0.049 0.000 0.804 68 E CB 1.451 31.121 29.700 -0.051 0.000 1.110 68 E HN 0.170 nan 8.360 nan 0.000 0.394 69 Q N 3.268 123.002 119.800 -0.110 0.000 3.027 69 Q HA 0.029 4.372 4.340 0.005 0.000 0.260 69 Q C -0.997 174.829 176.000 -0.289 0.000 1.379 69 Q CA -0.009 55.689 55.803 -0.174 0.000 1.038 69 Q CB -0.089 28.581 28.738 -0.114 0.000 1.578 69 Q HN 0.445 nan 8.270 nan 0.000 0.571 70 D N -0.224 119.950 120.400 -0.376 0.000 2.692 70 D HA 0.125 4.768 4.640 0.005 0.000 0.303 70 D C -1.147 174.797 176.300 -0.594 0.000 1.278 70 D CA -0.785 52.907 54.000 -0.513 0.000 0.852 70 D CB 0.255 40.913 40.800 -0.237 0.000 1.375 70 D HN 0.098 nan 8.370 nan 0.000 0.453 71 F N 0.981 120.902 119.950 -0.047 0.000 2.300 71 F HA 0.621 5.151 4.527 0.004 0.000 0.364 71 F C 1.725 177.504 175.800 -0.035 0.000 1.090 71 F CA -0.586 57.393 58.000 -0.034 0.000 1.200 71 F CB 0.962 39.945 39.000 -0.029 0.000 1.493 71 F HN 0.594 nan 8.300 nan 0.000 0.518 72 A N 2.833 125.694 122.820 0.068 0.000 1.870 72 A HA -0.285 4.038 4.320 0.005 0.000 0.219 72 A C 2.513 180.133 177.584 0.060 0.000 1.286 72 A CA 2.771 54.834 52.037 0.044 0.000 0.682 72 A CB -1.226 17.790 19.000 0.026 0.000 0.844 72 A HN 0.755 nan 8.150 nan 0.000 0.460 73 A N -1.335 121.522 122.820 0.063 0.000 1.896 73 A HA -0.184 4.139 4.320 0.005 0.000 0.220 73 A C 2.129 179.737 177.584 0.041 0.000 1.206 73 A CA 2.226 54.291 52.037 0.045 0.000 0.647 73 A CB -0.819 18.204 19.000 0.039 0.000 0.828 73 A HN 0.655 nan 8.150 nan 0.000 0.455 74 L N -1.301 119.958 121.223 0.061 0.000 2.079 74 L HA -0.001 4.342 4.340 0.005 0.000 0.210 74 L C 2.003 178.891 176.870 0.029 0.000 1.081 74 L CA 2.186 57.043 54.840 0.029 0.000 0.752 74 L CB -1.129 40.932 42.059 0.004 0.000 0.896 74 L HN 0.991 nan 8.230 nan 0.000 0.433 75 G N -2.020 106.811 108.800 0.051 0.000 2.157 75 G HA2 -0.205 3.758 3.960 0.005 0.000 0.239 75 G HA3 -0.205 3.758 3.960 0.005 0.000 0.239 75 G C 0.187 175.092 174.900 0.008 0.000 0.982 75 G CA 0.186 45.293 45.100 0.012 0.000 0.650 75 G HN 0.252 nan 8.290 nan 0.000 0.527 76 V N 0.870 120.839 119.914 0.091 0.000 2.532 76 V HA 0.617 4.740 4.120 0.005 0.000 0.295 76 V C 0.136 176.306 176.094 0.128 0.000 1.041 76 V CA -1.099 61.272 62.300 0.118 0.000 0.926 76 V CB 1.910 33.827 31.823 0.156 0.000 0.992 76 V HN 0.243 nan 8.190 nan 0.000 0.457 77 E N 2.671 122.866 120.200 -0.008 0.000 2.216 77 E HA 0.382 4.735 4.350 0.005 0.000 0.279 77 E C -0.910 175.610 176.600 -0.134 0.000 0.997 77 E CA -0.761 55.566 56.400 -0.122 0.000 0.817 77 E CB 2.250 31.838 29.700 -0.187 0.000 1.096 77 E HN 0.484 nan 8.360 nan 0.000 0.393 78 L N 3.684 124.785 121.223 -0.203 0.000 2.264 78 L HA 0.269 4.612 4.340 0.005 0.000 0.289 78 L C -0.641 176.110 176.870 -0.199 0.000 1.044 78 L CA 0.087 54.835 54.840 -0.153 0.000 0.807 78 L CB 0.328 42.257 42.059 -0.217 0.000 1.192 78 L HN 0.230 nan 8.230 nan 0.000 0.425 79 K N 4.095 124.347 120.400 -0.247 0.000 2.640 79 K HA 0.272 4.595 4.320 0.005 0.000 0.245 79 K C -0.755 175.829 176.600 -0.028 0.000 0.962 79 K CA -0.552 55.590 56.287 -0.240 0.000 0.896 79 K CB 1.795 33.907 32.500 -0.646 0.000 1.147 79 K HN 0.667 nan 8.250 nan 0.000 0.445 80 T N 2.688 117.281 114.554 0.066 0.000 2.909 80 T HA 0.592 4.945 4.350 0.005 0.000 0.286 80 T C -0.325 174.496 174.700 0.201 0.000 1.002 80 T CA -0.640 61.543 62.100 0.138 0.000 1.074 80 T CB 0.478 69.408 68.868 0.104 0.000 0.984 80 T HN 0.598 nan 8.240 nan 0.000 0.495 81 I N 5.754 126.455 120.570 0.219 0.000 2.534 81 I HA 0.532 4.705 4.170 0.005 0.000 0.288 81 I C -2.687 173.513 176.117 0.139 0.000 1.077 81 I CA -2.970 58.456 61.300 0.210 0.000 1.051 81 I CB 2.724 40.880 38.000 0.260 0.000 1.234 81 I HN 0.439 nan 8.210 nan 0.000 0.425 82 P HA 0.149 nan 4.420 nan 0.000 0.276 82 P C -0.674 176.665 177.300 0.066 0.000 1.264 82 P CA 0.025 63.178 63.100 0.089 0.000 0.769 82 P CB 1.103 32.856 31.700 0.089 0.000 0.840 83 V N 1.153 121.095 119.914 0.046 0.000 2.769 83 V HA 0.559 4.682 4.120 0.005 0.000 0.312 83 V C 0.230 176.334 176.094 0.016 0.000 1.058 83 V CA -1.086 61.229 62.300 0.025 0.000 0.952 83 V CB 1.605 33.433 31.823 0.009 0.000 1.019 83 V HN 0.449 nan 8.190 nan 0.000 0.445 84 D N 1.958 122.364 120.400 0.010 0.000 2.447 84 D HA 0.188 4.831 4.640 0.005 0.000 0.265 84 D C 1.507 177.805 176.300 -0.004 0.000 1.250 84 D CA 0.163 54.167 54.000 0.006 0.000 1.046 84 D CB 0.493 41.297 40.800 0.006 0.000 1.095 84 D HN 0.757 nan 8.370 nan 0.000 0.555 85 S N -0.983 114.714 115.700 -0.005 0.000 2.440 85 S HA -0.193 4.280 4.470 0.005 0.000 0.240 85 S C 1.584 176.174 174.600 -0.017 0.000 1.014 85 S CA 0.843 59.036 58.200 -0.012 0.000 0.980 85 S CB -0.718 62.476 63.200 -0.010 0.000 0.775 85 S HN 0.500 nan 8.310 nan 0.000 0.499 86 L N 1.093 122.308 121.223 -0.014 0.000 2.741 86 L HA 0.442 4.785 4.340 0.005 0.000 0.237 86 L C 1.517 178.375 176.870 -0.019 0.000 1.178 86 L CA 0.229 55.060 54.840 -0.016 0.000 0.973 86 L CB -0.176 41.878 42.059 -0.009 0.000 1.255 86 L HN 0.481 nan 8.230 nan 0.000 0.498 87 G N 0.399 109.185 108.800 -0.023 0.000 2.160 87 G HA2 -0.255 3.707 3.960 0.005 0.000 0.251 87 G HA3 -0.255 3.707 3.960 0.005 0.000 0.251 87 G C 0.222 175.113 174.900 -0.016 0.000 1.008 87 G CA -0.199 44.884 45.100 -0.028 0.000 0.724 87 G HN 0.290 nan 8.290 nan 0.000 0.514 88 R N -0.038 120.458 120.500 -0.008 0.000 2.407 88 R HA 0.395 4.738 4.340 0.005 0.000 0.303 88 R C -2.682 173.620 176.300 0.004 0.000 0.981 88 R CA -2.091 54.006 56.100 -0.005 0.000 0.905 88 R CB 1.158 31.458 30.300 -0.001 0.000 1.099 88 R HN 0.031 nan 8.270 nan 0.000 0.459 89 P HA -0.024 nan 4.420 nan 0.000 0.262 89 P C 0.523 177.845 177.300 0.036 0.000 1.182 89 P CA 0.375 63.488 63.100 0.022 0.000 0.761 89 P CB 0.537 32.246 31.700 0.015 0.000 0.795 90 L N 1.849 123.101 121.223 0.048 0.000 2.202 90 L HA 0.040 4.383 4.340 0.005 0.000 0.205 90 L C 1.373 178.276 176.870 0.056 0.000 1.083 90 L CA 1.160 56.028 54.840 0.046 0.000 0.790 90 L CB -0.131 41.956 42.059 0.046 0.000 0.942 90 L HN 0.439 nan 8.230 nan 0.000 0.452 91 E N -1.003 119.244 120.200 0.079 0.000 2.449 91 E HA 0.344 4.696 4.350 0.005 0.000 0.254 91 E C -0.621 176.057 176.600 0.129 0.000 0.907 91 E CA -0.551 55.903 56.400 0.090 0.000 0.840 91 E CB 0.699 30.457 29.700 0.097 0.000 1.459 91 E HN -0.079 nan 8.360 nan 0.000 0.407 92 T N -0.912 113.733 114.554 0.152 0.000 2.816 92 T HA 0.374 4.727 4.350 0.005 0.000 0.282 92 T C 0.148 175.048 174.700 0.332 0.000 0.993 92 T CA -0.508 61.731 62.100 0.232 0.000 0.994 92 T CB 0.678 69.683 68.868 0.228 0.000 1.025 92 T HN 0.319 nan 8.240 nan 0.000 0.529 93 T N 1.886 116.678 114.554 0.397 0.000 2.786 93 T HA 0.393 4.746 4.350 0.005 0.000 0.283 93 T C -0.749 174.183 174.700 0.386 0.000 0.992 93 T CA -0.509 61.828 62.100 0.395 0.000 0.954 93 T CB 0.397 69.508 68.868 0.404 0.000 0.934 93 T HN 0.548 nan 8.240 nan 0.000 0.440 94 F N 4.815 124.858 119.950 0.156 0.000 2.541 94 F HA 0.272 4.802 4.527 0.004 0.000 0.378 94 F C 0.842 176.570 175.800 -0.119 0.000 1.068 94 F CA -0.259 57.612 58.000 -0.215 0.000 1.199 94 F CB 0.274 39.188 39.000 -0.144 0.000 1.091 94 F HN 0.354 nan 8.300 nan 0.000 0.555 95 V N 5.144 124.637 119.914 -0.703 0.000 2.403 95 V HA 0.020 4.143 4.120 0.005 0.000 0.239 95 V C 0.802 176.369 176.094 -0.880 0.000 1.041 95 V CA 1.324 63.303 62.300 -0.534 0.000 1.051 95 V CB -0.136 31.564 31.823 -0.205 0.000 0.704 95 V HN 1.020 nan 8.190 nan 0.000 0.472 96 C N -3.068 115.637 119.300 -0.992 0.000 3.216 96 C HA 0.619 5.082 4.460 0.005 0.000 0.346 96 C C -0.549 174.346 174.990 -0.158 0.000 1.384 96 C CA -1.116 57.491 59.018 -0.684 0.000 1.208 96 C CB 0.643 28.264 27.740 -0.197 0.000 1.483 96 C HN 0.059 nan 8.230 nan 0.000 0.453 97 V N 1.817 121.810 119.914 0.132 0.000 2.740 97 V HA 0.460 4.583 4.120 0.005 0.000 0.303 97 V C 1.073 177.267 176.094 0.166 0.000 1.054 97 V CA 1.016 63.435 62.300 0.198 0.000 1.106 97 V CB 1.146 33.064 31.823 0.159 0.000 0.957 97 V HN 1.433 nan 8.190 nan 0.000 0.486 98 A N 7.456 130.278 122.820 0.003 0.000 2.280 98 A HA 0.654 4.976 4.320 0.005 0.000 0.320 98 A C -2.178 175.400 177.584 -0.010 0.000 1.366 98 A CA -1.601 50.370 52.037 -0.110 0.000 0.938 98 A CB 0.216 18.794 19.000 -0.703 0.000 1.157 98 A HN 0.667 nan 8.150 nan 0.000 0.536 99 P HA 0.112 nan 4.420 nan 0.000 0.271 99 P C 0.260 177.572 177.300 0.020 0.000 1.233 99 P CA 0.083 63.214 63.100 0.051 0.000 0.764 99 P CB 0.765 32.514 31.700 0.082 0.000 0.825 100 L N 2.690 123.909 121.223 -0.007 0.000 2.591 100 L HA 0.034 4.377 4.340 0.005 0.000 0.228 100 L C 1.654 178.518 176.870 -0.010 0.000 1.133 100 L CA 0.990 55.817 54.840 -0.023 0.000 0.880 100 L CB -0.558 41.481 42.059 -0.033 0.000 1.033 100 L HN 0.483 nan 8.230 nan 0.000 0.450 101 T N -6.609 107.948 114.554 0.005 0.000 3.304 101 T HA 0.135 4.488 4.350 0.005 0.000 0.269 101 T C 1.637 176.352 174.700 0.025 0.000 0.895 101 T CA 0.488 62.594 62.100 0.010 0.000 0.948 101 T CB -0.258 68.613 68.868 0.005 0.000 1.242 101 T HN 0.114 nan 8.240 nan 0.000 0.522 102 G N 4.057 112.875 108.800 0.031 0.000 2.988 102 G HA2 -0.215 3.748 3.960 0.005 0.000 0.204 102 G HA3 -0.215 3.748 3.960 0.005 0.000 0.204 102 G C 0.524 175.467 174.900 0.071 0.000 1.378 102 G CA 0.886 46.014 45.100 0.045 0.000 0.781 102 G HN 1.020 nan 8.290 nan 0.000 0.738 103 N N 0.206 118.977 118.700 0.117 0.000 2.223 103 N HA 0.071 4.814 4.740 0.005 0.000 0.271 103 N C -0.658 174.911 175.510 0.097 0.000 1.315 103 N CA 0.542 53.678 53.050 0.144 0.000 0.835 103 N CB 0.499 39.122 38.487 0.227 0.000 1.066 103 N HN 0.133 nan 8.380 nan 0.000 0.486 104 S N 1.308 117.058 115.700 0.082 0.000 2.794 104 S HA 0.387 4.860 4.470 0.005 0.000 0.244 104 S C 0.732 175.369 174.600 0.062 0.000 1.045 104 S CA -0.164 58.072 58.200 0.060 0.000 1.114 104 S CB 0.530 63.756 63.200 0.043 0.000 1.085 104 S HN 0.918 nan 8.310 nan 0.000 0.488 105 G N -0.055 108.794 108.800 0.082 0.000 4.474 105 G HA2 0.058 4.020 3.960 0.005 0.000 0.202 105 G HA3 0.058 4.020 3.960 0.005 0.000 0.202 105 G C -0.043 174.920 174.900 0.105 0.000 0.708 105 G CA -0.200 44.947 45.100 0.078 0.000 0.806 105 G HN 0.303 nan 8.290 nan 0.000 0.508 106 V N 2.976 122.973 119.914 0.138 0.000 2.694 106 V HA 0.420 4.543 4.120 0.005 0.000 0.306 106 V C 1.209 177.491 176.094 0.313 0.000 1.054 106 V CA 1.286 63.694 62.300 0.180 0.000 1.161 106 V CB 0.940 32.904 31.823 0.234 0.000 0.916 106 V HN 0.617 nan 8.190 nan 0.000 0.490 107 T N 1.641 116.332 114.554 0.228 0.000 2.841 107 T HA 0.279 4.632 4.350 0.005 0.000 0.276 107 T C 0.773 175.450 174.700 -0.039 0.000 1.003 107 T CA -0.443 61.827 62.100 0.283 0.000 0.995 107 T CB 1.194 70.150 68.868 0.147 0.000 1.260 107 T HN 0.711 nan 8.240 nan 0.000 0.581 108 W N 1.596 122.671 121.300 -0.375 0.000 2.353 108 W HA -0.184 4.478 4.660 0.004 0.000 0.319 108 W C 1.635 177.840 176.519 -0.525 0.000 1.207 108 W CA 2.149 58.991 57.345 -0.838 0.000 1.291 108 W CB -0.325 28.860 29.460 -0.457 0.000 1.159 108 W HN 0.941 nan 8.180 nan 0.000 0.478 109 E N -0.259 119.747 120.200 -0.323 0.000 2.273 109 E HA -0.221 4.132 4.350 0.005 0.000 0.198 109 E C 1.478 177.845 176.600 -0.388 0.000 1.002 109 E CA 2.038 58.224 56.400 -0.355 0.000 0.828 109 E CB -0.813 28.816 29.700 -0.119 0.000 0.747 109 E HN 0.249 nan 8.360 nan 0.000 0.491 110 T N -1.767 112.575 114.554 -0.354 0.000 3.228 110 T HA 0.239 4.592 4.350 0.005 0.000 0.278 110 T C 0.342 174.790 174.700 -0.419 0.000 1.014 110 T CA -0.314 61.590 62.100 -0.327 0.000 0.904 110 T CB 0.028 68.779 68.868 -0.195 0.000 1.110 110 T HN 0.123 nan 8.240 nan 0.000 0.541 111 S N 0.552 115.918 115.700 -0.556 0.000 2.632 111 S HA 0.325 4.798 4.470 0.005 0.000 0.267 111 S C 0.477 174.787 174.600 -0.483 0.000 1.276 111 S CA -0.554 57.350 58.200 -0.493 0.000 0.998 111 S CB 0.551 63.303 63.200 -0.746 0.000 0.953 111 S HN 0.459 nan 8.310 nan 0.000 0.547 112 H N -0.536 118.481 119.070 -0.088 0.000 2.551 112 H HA 0.200 4.759 4.556 0.005 0.000 0.266 112 H C 1.638 176.925 175.328 -0.068 0.000 0.964 112 H CA 0.680 56.717 56.048 -0.018 0.000 1.180 112 H CB 0.116 29.907 29.762 0.049 0.000 1.408 112 H HN 0.394 nan 8.280 nan 0.000 0.563 113 V N 0.608 120.453 119.914 -0.116 0.000 2.426 113 V HA -0.079 4.044 4.120 0.005 0.000 0.242 113 V C 2.403 178.268 176.094 -0.381 0.000 1.036 113 V CA 1.298 63.449 62.300 -0.249 0.000 1.044 113 V CB -0.032 31.538 31.823 -0.423 0.000 0.688 113 V HN 0.309 nan 8.190 nan 0.000 0.462 114 R N -0.673 119.397 120.500 -0.718 0.000 2.115 114 R HA -0.202 4.140 4.340 0.005 0.000 0.230 114 R C 2.372 178.416 176.300 -0.428 0.000 1.111 114 R CA 1.807 57.414 56.100 -0.822 0.000 0.976 114 R CB -0.788 28.512 30.300 -1.666 0.000 0.870 114 R HN 0.821 nan 8.270 nan 0.000 0.445 115 H N 0.345 119.153 119.070 -0.438 0.000 2.456 115 H HA -0.101 4.458 4.556 0.005 0.000 0.296 115 H C 1.377 176.597 175.328 -0.179 0.000 1.079 115 H CA 1.521 57.402 56.048 -0.279 0.000 1.322 115 H CB 0.383 29.998 29.762 -0.245 0.000 1.388 115 H HN 0.053 nan 8.280 nan 0.000 0.538 116 K N 0.645 120.880 120.400 -0.276 0.000 2.044 116 K HA 0.064 4.386 4.320 0.005 0.000 0.204 116 K C 2.167 178.663 176.600 -0.173 0.000 1.049 116 K CA 0.667 56.797 56.287 -0.261 0.000 0.945 116 K CB 0.006 32.400 32.500 -0.176 0.000 0.724 116 K HN 0.242 nan 8.250 nan 0.000 0.440 117 L N 0.763 121.934 121.223 -0.087 0.000 2.650 117 L HA 0.040 4.383 4.340 0.005 0.000 0.235 117 L C 1.770 178.679 176.870 0.065 0.000 1.149 117 L CA 0.261 55.172 54.840 0.118 0.000 0.887 117 L CB -0.231 41.989 42.059 0.268 0.000 1.021 117 L HN 0.135 nan 8.230 nan 0.000 0.441 118 K N 0.806 121.151 120.400 -0.092 0.000 2.032 118 K HA -0.127 4.196 4.320 0.005 0.000 0.209 118 K C 0.742 177.286 176.600 -0.093 0.000 1.048 118 K CA 1.258 57.471 56.287 -0.122 0.000 0.927 118 K CB 0.218 32.628 32.500 -0.150 0.000 0.712 118 K HN 0.020 nan 8.250 nan 0.000 0.441 119 R N -0.296 120.178 120.500 -0.043 0.000 2.510 119 R HA 0.294 4.637 4.340 0.005 0.000 0.287 119 R C -2.097 174.232 176.300 0.048 0.000 1.084 119 R CA -0.383 55.722 56.100 0.009 0.000 0.934 119 R CB 1.782 32.069 30.300 -0.021 0.000 1.201 119 R HN -0.144 nan 8.270 nan 0.000 0.431 120 V N 4.860 124.863 119.914 0.149 0.000 2.709 120 V HA 0.507 4.629 4.120 0.005 0.000 0.308 120 V C -1.131 174.911 176.094 -0.086 0.000 1.062 120 V CA -0.954 61.305 62.300 -0.070 0.000 0.901 120 V CB 1.939 33.554 31.823 -0.345 0.000 1.003 120 V HN 0.637 nan 8.190 nan 0.000 0.425 121 L N 4.605 125.743 121.223 -0.142 0.000 2.272 121 L HA 0.568 4.911 4.340 0.005 0.000 0.284 121 L C -1.093 175.727 176.870 -0.084 0.000 1.045 121 L CA -0.129 54.707 54.840 -0.007 0.000 0.842 121 L CB 0.446 42.566 42.059 0.100 0.000 1.224 121 L HN 0.639 nan 8.230 nan 0.000 0.430 122 W N 6.441 127.779 121.300 0.063 0.000 2.335 122 W HA 0.498 5.160 4.660 0.004 0.000 0.306 122 W C -0.132 176.422 176.519 0.059 0.000 1.216 122 W CA -0.308 57.057 57.345 0.033 0.000 1.237 122 W CB 0.661 30.103 29.460 -0.031 0.000 1.243 122 W HN 0.312 nan 8.180 nan 0.000 0.493 123 I N 7.041 127.772 120.570 0.268 0.000 2.464 123 I HA 0.193 4.366 4.170 0.005 0.000 0.277 123 I C -1.977 174.242 176.117 0.170 0.000 1.040 123 I CA -2.228 59.185 61.300 0.188 0.000 1.153 123 I CB 1.200 39.278 38.000 0.130 0.000 1.274 123 I HN 0.008 nan 8.210 nan 0.000 0.469 124 P HA 0.211 nan 4.420 nan 0.000 0.278 124 P C -0.759 176.582 177.300 0.069 0.000 1.238 124 P CA -0.153 63.010 63.100 0.105 0.000 0.794 124 P CB 1.713 33.450 31.700 0.062 0.000 0.955 125 V N -1.001 118.955 119.914 0.070 0.000 2.789 125 V HA 0.479 4.602 4.120 0.005 0.000 0.311 125 V C -0.079 176.044 176.094 0.049 0.000 1.073 125 V CA -1.309 61.026 62.300 0.060 0.000 0.921 125 V CB 1.616 33.490 31.823 0.084 0.000 1.009 125 V HN 0.387 nan 8.190 nan 0.000 0.426 126 E N 2.027 122.248 120.200 0.034 0.000 2.465 126 E HA 0.402 4.755 4.350 0.005 0.000 0.260 126 E C 0.854 177.478 176.600 0.040 0.000 0.980 126 E CA 0.865 57.280 56.400 0.025 0.000 0.927 126 E CB 1.051 30.759 29.700 0.014 0.000 0.934 126 E HN 1.097 nan 8.360 nan 0.000 0.459 127 G N 3.322 112.143 108.800 0.036 0.000 3.979 127 G HA2 -0.027 3.935 3.960 0.005 0.000 0.287 127 G HA3 -0.027 3.935 3.960 0.005 0.000 0.287 127 G C -0.076 174.842 174.900 0.030 0.000 1.011 127 G CA -0.362 44.764 45.100 0.043 0.000 0.818 127 G HN 0.397 nan 8.290 nan 0.000 0.470 128 E N 1.313 121.525 120.200 0.020 0.000 2.463 128 E HA 0.124 4.477 4.350 0.005 0.000 0.248 128 E C 1.743 178.351 176.600 0.012 0.000 1.106 128 E CA -0.049 56.359 56.400 0.013 0.000 0.946 128 E CB 0.144 29.848 29.700 0.007 0.000 0.971 128 E HN 0.322 nan 8.360 nan 0.000 0.478 129 R N 1.888 122.396 120.500 0.012 0.000 2.178 129 R HA -0.252 4.091 4.340 0.005 0.000 0.257 129 R C 1.941 178.243 176.300 0.002 0.000 1.163 129 R CA 1.778 57.884 56.100 0.009 0.000 0.981 129 R CB -0.500 29.804 30.300 0.008 0.000 0.878 129 R HN 0.566 nan 8.270 nan 0.000 0.454 130 S N 0.343 116.044 115.700 0.001 0.000 2.555 130 S HA -0.049 4.424 4.470 0.005 0.000 0.230 130 S C 0.754 175.352 174.600 -0.003 0.000 0.978 130 S CA 0.067 58.266 58.200 -0.002 0.000 0.934 130 S CB -0.207 62.992 63.200 -0.002 0.000 0.766 130 S HN 0.302 nan 8.310 nan 0.000 0.533 131 I N 1.604 122.173 120.570 -0.002 0.000 2.377 131 I HA 0.515 4.687 4.170 0.005 0.000 0.293 131 I C -2.824 173.290 176.117 -0.005 0.000 0.987 131 I CA -2.737 58.561 61.300 -0.003 0.000 1.185 131 I CB 1.308 39.308 38.000 0.000 0.000 1.341 131 I HN -0.164 nan 8.210 nan 0.000 0.455 132 P HA -0.075 nan 4.420 nan 0.000 0.256 132 P C 0.667 177.955 177.300 -0.020 0.000 1.173 132 P CA 0.023 63.111 63.100 -0.020 0.000 0.768 132 P CB 0.332 32.022 31.700 -0.018 0.000 0.758 133 L N 5.501 126.702 121.223 -0.038 0.000 2.054 133 L HA -0.326 4.017 4.340 0.005 0.000 0.220 133 L C 2.005 178.862 176.870 -0.022 0.000 1.081 133 L CA 2.733 57.548 54.840 -0.042 0.000 0.780 133 L CB -1.466 40.522 42.059 -0.118 0.000 0.893 133 L HN 0.420 nan 8.230 nan 0.000 0.438 134 A N -1.857 120.937 122.820 -0.043 0.000 2.178 134 A HA -0.176 4.147 4.320 0.005 0.000 0.218 134 A C 2.077 179.685 177.584 0.041 0.000 1.157 134 A CA 1.581 53.620 52.037 0.004 0.000 0.689 134 A CB -0.478 18.515 19.000 -0.012 0.000 0.787 134 A HN 0.750 nan 8.150 nan 0.000 0.465 135 Q N -0.557 119.258 119.800 0.024 0.000 2.219 135 Q HA 0.120 4.462 4.340 0.005 0.000 0.209 135 Q C -0.199 175.817 176.000 0.025 0.000 0.854 135 Q CA -0.301 55.517 55.803 0.025 0.000 0.960 135 Q CB 0.517 29.261 28.738 0.010 0.000 1.116 135 Q HN 0.503 nan 8.270 nan 0.000 0.500 136 R N 0.905 121.428 120.500 0.039 0.000 2.438 136 R HA 0.301 4.644 4.340 0.005 0.000 0.287 136 R C -0.253 176.073 176.300 0.043 0.000 1.077 136 R CA -0.088 56.035 56.100 0.039 0.000 1.034 136 R CB 0.780 31.113 30.300 0.054 0.000 0.993 136 R HN 0.000 nan 8.270 nan 0.000 0.459 137 R N 0.988 121.500 120.500 0.020 0.000 2.428 137 R HA 0.261 4.604 4.340 0.005 0.000 0.294 137 R C -0.294 176.013 176.300 0.012 0.000 1.000 137 R CA -0.569 55.536 56.100 0.008 0.000 0.960 137 R CB 1.477 31.761 30.300 -0.027 0.000 1.076 137 R HN 0.293 nan 8.270 nan 0.000 0.475 138 V N 2.815 122.738 119.914 0.015 0.000 2.614 138 V HA 0.257 4.379 4.120 0.005 0.000 0.291 138 V C 0.997 177.089 176.094 -0.004 0.000 1.049 138 V CA 0.076 62.385 62.300 0.015 0.000 1.038 138 V CB 1.300 33.127 31.823 0.006 0.000 0.980 138 V HN 0.963 nan 8.190 nan 0.000 0.481 139 G N 2.749 111.547 108.800 -0.003 0.000 2.568 139 G HA2 0.359 4.322 3.960 0.005 0.000 0.293 139 G HA3 0.359 4.322 3.960 0.005 0.000 0.293 139 G C -0.134 174.748 174.900 -0.030 0.000 1.347 139 G CA -0.487 44.588 45.100 -0.041 0.000 1.039 139 G HN 0.604 nan 8.290 nan 0.000 0.523 140 S N 2.161 117.792 115.700 -0.114 0.000 2.430 140 S HA 0.346 4.818 4.470 0.005 0.000 0.282 140 S C -1.719 172.985 174.600 0.173 0.000 1.186 140 S CA -0.946 57.225 58.200 -0.048 0.000 1.060 140 S CB 0.733 63.732 63.200 -0.335 0.000 0.966 140 S HN 0.389 nan 8.310 nan 0.000 0.501 141 P HA 0.480 nan 4.420 nan 0.000 0.277 141 P C -0.973 176.496 177.300 0.283 0.000 1.271 141 P CA -0.640 62.611 63.100 0.251 0.000 0.795 141 P CB 0.491 32.289 31.700 0.164 0.000 1.101 142 L N -2.841 118.472 121.223 0.150 0.000 2.591 142 L HA 0.522 4.865 4.340 0.005 0.000 0.257 142 L C -1.460 175.442 176.870 0.054 0.000 0.935 142 L CA -1.012 53.767 54.840 -0.102 0.000 0.873 142 L CB 1.070 42.690 42.059 -0.731 0.000 1.397 142 L HN 0.078 nan 8.230 nan 0.000 0.414 143 L N 2.161 123.407 121.223 0.037 0.000 2.326 143 L HA 0.600 4.943 4.340 0.005 0.000 0.278 143 L C -1.014 176.006 176.870 0.251 0.000 1.092 143 L CA 0.114 55.035 54.840 0.136 0.000 0.810 143 L CB 1.471 43.573 42.059 0.072 0.000 1.153 143 L HN 0.814 nan 8.230 nan 0.000 0.439 144 W N 3.077 124.445 121.300 0.113 0.000 3.107 144 W HA 0.614 5.276 4.660 0.005 0.000 0.331 144 W C -1.344 175.258 176.519 0.138 0.000 1.204 144 W CA -0.297 57.143 57.345 0.159 0.000 1.184 144 W CB 2.016 31.692 29.460 0.361 0.000 1.421 144 W HN 0.313 nan 8.180 nan 0.000 0.544 145 S N 4.244 119.473 115.700 -0.786 0.000 2.540 145 S HA 0.488 4.961 4.470 0.005 0.000 0.275 145 S C -2.802 170.874 174.600 -1.541 0.000 1.123 145 S CA -1.072 56.589 58.200 -0.900 0.000 0.907 145 S CB 2.418 65.377 63.200 -0.401 0.000 1.081 145 S HN 0.282 nan 8.310 nan 0.000 0.476 146 P HA 0.150 nan 4.420 nan 0.000 0.267 146 P C -0.518 176.582 177.300 -0.334 0.000 1.209 146 P CA -0.304 62.379 63.100 -0.696 0.000 0.763 146 P CB 0.013 31.645 31.700 -0.113 0.000 0.816 147 N N 2.280 120.857 118.700 -0.205 0.000 2.290 147 N HA -0.028 4.715 4.740 0.005 0.000 0.269 147 N C 1.010 176.488 175.510 -0.054 0.000 1.295 147 N CA 0.007 52.986 53.050 -0.118 0.000 0.932 147 N CB -0.245 38.199 38.487 -0.072 0.000 1.128 147 N HN 0.374 nan 8.380 nan 0.000 0.532 148 E N -0.276 119.901 120.200 -0.039 0.000 2.023 148 E HA -0.227 4.125 4.350 0.005 0.000 0.196 148 E C 1.438 178.034 176.600 -0.007 0.000 1.003 148 E CA 1.767 58.156 56.400 -0.019 0.000 0.809 148 E CB -0.160 29.529 29.700 -0.019 0.000 0.755 148 E HN 0.653 nan 8.360 nan 0.000 0.449 149 E N 0.810 121.003 120.200 -0.010 0.000 2.153 149 E HA -0.185 4.168 4.350 0.005 0.000 0.194 149 E C 1.839 178.436 176.600 -0.005 0.000 0.988 149 E CA 1.051 57.444 56.400 -0.011 0.000 0.811 149 E CB -0.082 29.607 29.700 -0.018 0.000 0.746 149 E HN 0.300 nan 8.360 nan 0.000 0.466 150 E N 0.485 120.704 120.200 0.032 0.000 2.107 150 E HA -0.172 4.181 4.350 0.005 0.000 0.191 150 E C 1.787 178.481 176.600 0.157 0.000 0.982 150 E CA 0.917 57.403 56.400 0.144 0.000 0.809 150 E CB -0.021 29.842 29.700 0.271 0.000 0.756 150 E HN 0.270 nan 8.360 nan 0.000 0.459 151 D N 0.928 121.390 120.400 0.102 0.000 2.097 151 D HA -0.186 4.457 4.640 0.005 0.000 0.195 151 D C 2.031 178.290 176.300 -0.069 0.000 0.989 151 D CA 0.949 55.017 54.000 0.113 0.000 0.827 151 D CB 0.075 40.955 40.800 0.133 0.000 0.966 151 D HN 0.004 nan 8.370 nan 0.000 0.456 152 R N 0.113 120.569 120.500 -0.074 0.000 2.096 152 R HA -0.113 4.230 4.340 0.005 0.000 0.235 152 R C 2.592 178.798 176.300 -0.157 0.000 1.127 152 R CA 1.203 57.219 56.100 -0.140 0.000 0.968 152 R CB 0.041 30.305 30.300 -0.061 0.000 0.861 152 R HN 0.290 nan 8.270 nan 0.000 0.440 153 Q N -0.018 119.739 119.800 -0.073 0.000 2.061 153 Q HA -0.191 4.152 4.340 0.005 0.000 0.204 153 Q C 2.115 178.103 176.000 -0.019 0.000 0.984 153 Q CA 1.741 57.551 55.803 0.011 0.000 0.846 153 Q CB -0.061 28.623 28.738 -0.090 0.000 0.902 153 Q HN 0.359 nan 8.270 nan 0.000 0.421 154 L N -0.210 120.910 121.223 -0.172 0.000 2.179 154 L HA -0.081 4.262 4.340 0.005 0.000 0.208 154 L C 2.482 178.838 176.870 -0.857 0.000 1.096 154 L CA 0.819 55.473 54.840 -0.309 0.000 0.779 154 L CB -0.270 41.700 42.059 -0.149 0.000 0.922 154 L HN 0.127 nan 8.230 nan 0.000 0.443 155 R N 0.681 120.364 120.500 -1.361 0.000 2.120 155 R HA -0.155 4.188 4.340 0.005 0.000 0.234 155 R C 1.866 177.829 176.300 -0.562 0.000 1.123 155 R CA 1.464 56.498 56.100 -1.776 0.000 0.975 155 R CB -0.159 29.193 30.300 -1.581 0.000 0.866 155 R HN 0.382 nan 8.270 nan 0.000 0.446 156 E N -0.015 119.999 120.200 -0.310 0.000 2.112 156 E HA -0.107 4.245 4.350 0.005 0.000 0.190 156 E C 1.183 177.793 176.600 0.017 0.000 0.979 156 E CA 0.948 57.300 56.400 -0.080 0.000 0.814 156 E CB 0.070 29.749 29.700 -0.036 0.000 0.762 156 E HN 0.434 nan 8.360 nan 0.000 0.460 157 D N 0.281 120.699 120.400 0.029 0.000 2.103 157 D HA -0.142 4.501 4.640 0.005 0.000 0.199 157 D C 1.493 177.914 176.300 0.202 0.000 0.978 157 D CA 0.647 54.717 54.000 0.116 0.000 0.829 157 D CB -0.444 40.438 40.800 0.136 0.000 0.981 157 D HN 0.237 nan 8.370 nan 0.000 0.464 158 W N 2.053 123.350 121.300 -0.006 0.000 2.350 158 W HA -0.145 4.518 4.660 0.004 0.000 0.289 158 W C 1.996 178.600 176.519 0.142 0.000 1.215 158 W CA 1.288 58.703 57.345 0.118 0.000 1.236 158 W CB 0.111 29.660 29.460 0.147 0.000 1.130 158 W HN -0.008 nan 8.180 nan 0.000 0.541 159 E N -0.272 120.131 120.200 0.338 0.000 2.076 159 E HA -0.243 4.109 4.350 0.005 0.000 0.190 159 E C 2.094 178.705 176.600 0.019 0.000 0.979 159 E CA 1.327 57.827 56.400 0.167 0.000 0.807 159 E CB -0.348 29.484 29.700 0.220 0.000 0.761 159 E HN 0.384 nan 8.360 nan 0.000 0.454 160 E N 0.810 121.044 120.200 0.056 0.000 2.106 160 E HA -0.193 4.160 4.350 0.005 0.000 0.192 160 E C 2.081 178.690 176.600 0.014 0.000 0.984 160 E CA 0.689 57.116 56.400 0.045 0.000 0.806 160 E CB 0.061 29.809 29.700 0.080 0.000 0.750 160 E HN 0.215 nan 8.360 nan 0.000 0.458 161 L N -0.016 121.217 121.223 0.016 0.000 2.044 161 L HA -0.144 4.198 4.340 0.005 0.000 0.205 161 L C 2.732 179.530 176.870 -0.120 0.000 1.075 161 L CA 0.948 55.776 54.840 -0.021 0.000 0.747 161 L CB -0.209 41.903 42.059 0.089 0.000 0.903 161 L HN 0.230 nan 8.230 nan 0.000 0.435 162 M N -0.375 119.080 119.600 -0.241 0.000 2.296 162 M HA -0.190 4.293 4.480 0.005 0.000 0.265 162 M C 1.518 177.700 176.300 -0.196 0.000 1.064 162 M CA 1.474 56.573 55.300 -0.335 0.000 1.109 162 M CB -0.289 31.854 32.600 -0.762 0.000 1.396 162 M HN 0.075 nan 8.290 nan 0.000 0.430 163 D N -0.708 119.611 120.400 -0.135 0.000 2.144 163 D HA -0.126 4.517 4.640 0.005 0.000 0.200 163 D C 1.925 178.188 176.300 -0.061 0.000 0.978 163 D CA 1.226 55.185 54.000 -0.069 0.000 0.833 163 D CB -0.024 40.759 40.800 -0.027 0.000 0.961 163 D HN 0.347 nan 8.370 nan 0.000 0.470 164 M N -0.383 119.173 119.600 -0.073 0.000 2.099 164 M HA -0.116 4.367 4.480 0.005 0.000 0.262 164 M C 2.208 178.456 176.300 -0.086 0.000 1.067 164 M CA 0.891 56.142 55.300 -0.082 0.000 1.124 164 M CB -0.303 32.218 32.600 -0.131 0.000 1.353 164 M HN 0.024 nan 8.290 nan 0.000 0.410 165 I N -0.139 120.369 120.570 -0.102 0.000 2.118 165 I HA -0.293 3.879 4.170 0.005 0.000 0.241 165 I C 2.411 178.488 176.117 -0.066 0.000 1.070 165 I CA 1.356 62.600 61.300 -0.092 0.000 1.327 165 I CB -0.460 37.476 38.000 -0.107 0.000 1.034 165 I HN 0.009 nan 8.210 nan 0.000 0.405 166 V N 0.652 120.527 119.914 -0.064 0.000 2.282 166 V HA -0.305 3.818 4.120 0.005 0.000 0.249 166 V C 2.179 178.255 176.094 -0.031 0.000 1.057 166 V CA 1.842 64.117 62.300 -0.042 0.000 1.032 166 V CB -0.498 31.302 31.823 -0.039 0.000 0.645 166 V HN 0.379 nan 8.190 nan 0.000 0.447 167 L N 0.163 121.367 121.223 -0.032 0.000 2.642 167 L HA 0.036 4.379 4.340 0.005 0.000 0.236 167 L C 1.805 178.661 176.870 -0.024 0.000 1.169 167 L CA 0.998 55.825 54.840 -0.023 0.000 0.851 167 L CB -1.119 40.928 42.059 -0.021 0.000 0.968 167 L HN 0.655 nan 8.230 nan 0.000 0.453 168 G N 0.023 108.804 108.800 -0.031 0.000 2.159 168 G HA2 -0.298 3.665 3.960 0.005 0.000 0.256 168 G HA3 -0.298 3.665 3.960 0.005 0.000 0.256 168 G C 0.389 175.268 174.900 -0.035 0.000 0.977 168 G CA -0.031 45.052 45.100 -0.030 0.000 0.652 168 G HN 0.549 nan 8.290 nan 0.000 0.531 169 Q N 0.285 120.059 119.800 -0.044 0.000 3.035 169 Q HA 0.465 4.808 4.340 0.005 0.000 0.354 169 Q C 1.590 177.542 176.000 -0.080 0.000 1.247 169 Q CA 0.188 55.960 55.803 -0.051 0.000 1.068 169 Q CB 1.101 29.813 28.738 -0.044 0.000 1.424 169 Q HN 0.815 nan 8.270 nan 0.000 0.486 170 V N -1.857 118.012 119.914 -0.075 0.000 2.992 170 V HA -0.027 4.096 4.120 0.005 0.000 0.250 170 V C 1.330 177.372 176.094 -0.088 0.000 1.090 170 V CA 0.888 63.133 62.300 -0.092 0.000 1.101 170 V CB 0.231 32.008 31.823 -0.077 0.000 0.743 170 V HN 0.342 nan 8.190 nan 0.000 0.468 171 E N 0.644 120.806 120.200 -0.063 0.000 2.481 171 E HA 0.031 4.384 4.350 0.005 0.000 0.195 171 E C 1.757 178.327 176.600 -0.050 0.000 1.047 171 E CA 0.195 56.565 56.400 -0.049 0.000 0.867 171 E CB 0.022 29.703 29.700 -0.032 0.000 0.858 171 E HN 0.610 nan 8.360 nan 0.000 0.513 172 R N 0.499 120.957 120.500 -0.070 0.000 2.334 172 R HA 0.238 4.581 4.340 0.005 0.000 0.220 172 R C 0.558 176.771 176.300 -0.145 0.000 0.917 172 R CA -0.087 55.975 56.100 -0.063 0.000 1.073 172 R CB 0.298 30.569 30.300 -0.048 0.000 1.056 172 R HN 0.060 nan 8.270 nan 0.000 0.506 173 I N 0.365 120.814 120.570 -0.202 0.000 2.428 173 I HA 0.063 4.236 4.170 0.005 0.000 0.289 173 I C 0.590 176.665 176.117 -0.070 0.000 1.019 173 I CA 0.238 61.340 61.300 -0.330 0.000 1.351 173 I CB 1.700 39.549 38.000 -0.251 0.000 1.412 173 I HN -0.133 nan 8.210 nan 0.000 0.513 174 T N 3.468 118.103 114.554 0.135 0.000 2.907 174 T HA 0.511 4.864 4.350 0.005 0.000 0.290 174 T C 0.859 175.648 174.700 0.149 0.000 1.066 174 T CA -0.084 62.113 62.100 0.162 0.000 1.012 174 T CB 1.726 70.704 68.868 0.184 0.000 1.184 174 T HN 0.620 nan 8.240 nan 0.000 0.522 175 A N 1.378 124.242 122.820 0.074 0.000 2.186 175 A HA -0.008 4.315 4.320 0.005 0.000 0.219 175 A C 2.098 179.714 177.584 0.054 0.000 1.159 175 A CA 1.475 53.541 52.037 0.048 0.000 0.680 175 A CB -0.425 18.581 19.000 0.009 0.000 0.787 175 A HN 0.801 nan 8.150 nan 0.000 0.467 176 R N -1.159 119.374 120.500 0.054 0.000 2.066 176 R HA 0.091 4.434 4.340 0.005 0.000 0.224 176 R C 0.274 176.571 176.300 -0.005 0.000 1.122 176 R CA 0.345 56.441 56.100 -0.007 0.000 0.974 176 R CB -0.381 29.879 30.300 -0.067 0.000 0.871 176 R HN 0.602 nan 8.270 nan 0.000 0.435 177 H N -0.012 119.062 119.070 0.006 0.000 3.134 177 H HA 0.161 4.720 4.556 0.005 0.000 0.326 177 H C 0.640 175.984 175.328 0.028 0.000 1.017 177 H CA 1.743 57.800 56.048 0.014 0.000 1.359 177 H CB 0.109 29.882 29.762 0.019 0.000 1.300 177 H HN 0.503 nan 8.280 nan 0.000 0.596 178 G N 2.565 111.441 108.800 0.126 0.000 2.767 178 G HA2 -0.214 3.749 3.960 0.005 0.000 0.686 178 G HA3 -0.214 3.749 3.960 0.005 0.000 0.686 178 G C 0.366 175.260 174.900 -0.010 0.000 1.213 178 G CA 0.044 45.198 45.100 0.091 0.000 0.803 178 G HN 0.626 nan 8.290 nan 0.000 0.603 179 E N 0.207 120.354 120.200 -0.087 0.000 2.166 179 E HA 0.254 4.606 4.350 0.005 0.000 0.192 179 E C 1.664 177.935 176.600 -0.549 0.000 0.967 179 E CA 1.682 57.865 56.400 -0.362 0.000 0.840 179 E CB 0.034 29.427 29.700 -0.512 0.000 0.795 179 E HN 0.685 nan 8.360 nan 0.000 0.470 180 Y N -1.713 118.640 120.300 0.089 0.000 2.452 180 Y HA 0.368 4.920 4.550 0.004 0.000 0.262 180 Y C -0.049 175.860 175.900 0.015 0.000 1.089 180 Y CA -0.545 57.612 58.100 0.095 0.000 1.262 180 Y CB 0.918 39.459 38.460 0.134 0.000 1.236 180 Y HN -0.072 nan 8.280 nan 0.000 0.512 181 L N 1.854 123.174 121.223 0.161 0.000 2.362 181 L HA 0.558 4.901 4.340 0.005 0.000 0.271 181 L C -0.809 176.212 176.870 0.251 0.000 1.002 181 L CA -0.565 54.390 54.840 0.191 0.000 0.818 181 L CB 1.699 43.870 42.059 0.187 0.000 1.298 181 L HN 0.239 nan 8.230 nan 0.000 0.420 182 Q N 3.721 123.717 119.800 0.327 0.000 2.456 182 Q HA 0.652 4.995 4.340 0.005 0.000 0.284 182 Q C -1.610 174.594 176.000 0.340 0.000 1.061 182 Q CA -0.866 55.112 55.803 0.292 0.000 0.799 182 Q CB 2.265 31.129 28.738 0.210 0.000 1.445 182 Q HN 0.591 nan 8.270 nan 0.000 0.411 183 I N 1.339 122.021 120.570 0.187 0.000 2.378 183 I HA 0.547 4.720 4.170 0.005 0.000 0.291 183 I C -0.398 175.776 176.117 0.096 0.000 0.992 183 I CA -0.704 60.636 61.300 0.067 0.000 1.154 183 I CB 1.513 39.438 38.000 -0.126 0.000 1.315 183 I HN 0.529 nan 8.210 nan 0.000 0.448 184 R N 6.148 126.752 120.500 0.174 0.000 2.698 184 R HA 0.422 4.765 4.340 0.005 0.000 0.275 184 R C -2.769 173.600 176.300 0.114 0.000 1.001 184 R CA -1.926 54.208 56.100 0.058 0.000 0.896 184 R CB 2.734 32.933 30.300 -0.169 0.000 1.218 184 R HN 0.191 nan 8.270 nan 0.000 0.462 185 P HA -0.050 nan 4.420 nan 0.000 0.262 185 P C -0.879 176.470 177.300 0.082 0.000 1.199 185 P CA 0.211 63.337 63.100 0.044 0.000 0.763 185 P CB 0.385 32.086 31.700 0.003 0.000 0.790 186 K N 3.557 124.039 120.400 0.137 0.000 2.326 186 K HA 0.360 4.683 4.320 0.005 0.000 0.275 186 K C -0.199 176.410 176.600 0.015 0.000 1.018 186 K CA -0.509 55.858 56.287 0.134 0.000 0.962 186 K CB 0.563 33.105 32.500 0.070 0.000 0.953 186 K HN 0.430 nan 8.250 nan 0.000 0.475 187 A N 3.022 125.830 122.820 -0.020 0.000 2.491 187 A HA 0.452 4.775 4.320 0.005 0.000 0.261 187 A C -0.219 177.332 177.584 -0.054 0.000 1.101 187 A CA 0.342 52.357 52.037 -0.037 0.000 0.772 187 A CB -0.080 18.898 19.000 -0.038 0.000 1.043 187 A HN 0.910 nan 8.150 nan 0.000 0.501 188 A N 2.911 125.711 122.820 -0.033 0.000 2.701 188 A HA 0.684 5.007 4.320 0.005 0.000 0.290 188 A C -0.022 177.551 177.584 -0.018 0.000 1.267 188 A CA -0.653 51.367 52.037 -0.029 0.000 0.709 188 A CB 0.374 19.360 19.000 -0.023 0.000 1.352 188 A HN 0.779 nan 8.150 nan 0.000 0.519 189 N N 0.122 118.814 118.700 -0.014 0.000 2.518 189 N HA 0.262 5.005 4.740 0.005 0.000 0.266 189 N C 1.089 176.594 175.510 -0.009 0.000 1.196 189 N CA 0.582 53.627 53.050 -0.009 0.000 0.947 189 N CB 1.601 40.084 38.487 -0.007 0.000 1.098 189 N HN 0.709 nan 8.380 nan 0.000 0.450 190 A N 4.443 127.259 122.820 -0.008 0.000 2.076 190 A HA -0.113 4.209 4.320 0.005 0.000 0.220 190 A C 1.807 179.387 177.584 -0.006 0.000 1.160 190 A CA 1.257 53.290 52.037 -0.007 0.000 0.653 190 A CB -0.101 18.895 19.000 -0.007 0.000 0.801 190 A HN 0.727 nan 8.150 nan 0.000 0.455 191 K N -0.451 119.946 120.400 -0.006 0.000 2.379 191 K HA 0.241 4.564 4.320 0.005 0.000 0.194 191 K C 0.610 177.208 176.600 -0.005 0.000 1.031 191 K CA 0.551 56.835 56.287 -0.005 0.000 1.037 191 K CB -0.013 32.484 32.500 -0.004 0.000 0.824 191 K HN 0.411 nan 8.250 nan 0.000 0.516 192 A N 2.262 125.079 122.820 -0.005 0.000 2.451 192 A HA 0.316 4.639 4.320 0.005 0.000 0.266 192 A C -0.167 177.415 177.584 -0.005 0.000 1.119 192 A CA 0.190 52.224 52.037 -0.005 0.000 0.786 192 A CB 0.108 19.105 19.000 -0.005 0.000 1.061 192 A HN 0.121 nan 8.150 nan 0.000 0.503 193 L N 2.696 123.916 121.223 -0.004 0.000 2.422 193 L HA 0.615 4.958 4.340 0.005 0.000 0.264 193 L C 0.272 177.139 176.870 -0.005 0.000 0.984 193 L CA -0.378 54.459 54.840 -0.005 0.000 0.819 193 L CB 2.548 44.604 42.059 -0.006 0.000 1.330 193 L HN 0.915 nan 8.230 nan 0.000 0.410 194 T N -1.973 112.578 114.554 -0.006 0.000 2.924 194 T HA 0.495 4.848 4.350 0.005 0.000 0.291 194 T C -0.413 174.282 174.700 -0.008 0.000 1.045 194 T CA -0.768 61.328 62.100 -0.006 0.000 1.015 194 T CB 2.723 71.588 68.868 -0.005 0.000 1.103 194 T HN 0.597 nan 8.240 nan 0.000 0.496 195 E N 0.191 120.387 120.200 -0.007 0.000 2.318 195 E HA 0.592 4.945 4.350 0.005 0.000 0.265 195 E C -0.432 176.161 176.600 -0.011 0.000 1.069 195 E CA -0.683 55.713 56.400 -0.008 0.000 0.893 195 E CB 1.025 30.722 29.700 -0.005 0.000 1.076 195 E HN 0.987 nan 8.360 nan 0.000 0.414 196 A N 3.236 126.048 122.820 -0.013 0.000 2.588 196 A HA 0.530 4.853 4.320 0.005 0.000 0.309 196 A C -1.464 176.110 177.584 -0.016 0.000 1.173 196 A CA -0.764 51.262 52.037 -0.017 0.000 0.631 196 A CB 0.623 19.608 19.000 -0.026 0.000 1.364 196 A HN 0.554 nan 8.150 nan 0.000 0.526 197 I N 0.655 121.213 120.570 -0.020 0.000 2.441 197 I HA 0.556 4.729 4.170 0.005 0.000 0.295 197 I C 0.870 176.975 176.117 -0.021 0.000 0.994 197 I CA -0.532 60.758 61.300 -0.018 0.000 1.144 197 I CB 1.963 39.952 38.000 -0.018 0.000 1.314 197 I HN 0.825 nan 8.210 nan 0.000 0.445 198 G N 2.599 111.389 108.800 -0.017 0.000 2.537 198 G HA2 0.469 4.432 3.960 0.005 0.000 0.297 198 G HA3 0.469 4.432 3.960 0.005 0.000 0.297 198 G C 0.908 175.798 174.900 -0.016 0.000 1.310 198 G CA 0.065 45.155 45.100 -0.017 0.000 1.027 198 G HN 0.747 nan 8.290 nan 0.000 0.505 199 A N -0.419 122.392 122.820 -0.014 0.000 1.917 199 A HA -0.082 4.241 4.320 0.005 0.000 0.219 199 A C 2.090 179.668 177.584 -0.009 0.000 1.182 199 A CA 1.370 53.399 52.037 -0.012 0.000 0.633 199 A CB -0.220 18.774 19.000 -0.010 0.000 0.819 199 A HN 0.490 nan 8.150 nan 0.000 0.448 200 R N -1.360 119.135 120.500 -0.008 0.000 2.893 200 R HA 0.350 4.692 4.340 0.005 0.000 0.317 200 R C 1.104 177.401 176.300 -0.005 0.000 1.239 200 R CA 0.549 56.645 56.100 -0.006 0.000 1.128 200 R CB -0.209 30.089 30.300 -0.004 0.000 1.377 200 R HN 0.638 nan 8.270 nan 0.000 0.583 201 G N 0.997 109.793 108.800 -0.007 0.000 2.196 201 G HA2 -0.393 3.570 3.960 0.005 0.000 0.268 201 G HA3 -0.393 3.570 3.960 0.005 0.000 0.268 201 G C 0.230 175.126 174.900 -0.006 0.000 0.975 201 G CA 0.810 45.906 45.100 -0.006 0.000 0.648 201 G HN 0.562 nan 8.290 nan 0.000 0.538 202 E N 0.573 120.769 120.200 -0.006 0.000 2.409 202 E HA 0.252 4.605 4.350 0.005 0.000 0.257 202 E C 0.280 176.876 176.600 -0.007 0.000 1.150 202 E CA -0.426 55.970 56.400 -0.006 0.000 0.942 202 E CB 0.658 30.355 29.700 -0.006 0.000 0.979 202 E HN 0.403 nan 8.360 nan 0.000 0.447 203 R N 2.056 122.552 120.500 -0.006 0.000 2.349 203 R HA 0.432 4.775 4.340 0.005 0.000 0.299 203 R C -0.362 175.934 176.300 -0.007 0.000 1.027 203 R CA -0.390 55.706 56.100 -0.007 0.000 0.958 203 R CB 0.153 30.450 30.300 -0.005 0.000 1.047 203 R HN 0.655 nan 8.270 nan 0.000 0.468 204 I N 0.632 121.197 120.570 -0.009 0.000 3.095 204 I HA 0.467 4.640 4.170 0.005 0.000 0.310 204 I C -1.443 174.668 176.117 -0.010 0.000 1.196 204 I CA -1.209 60.085 61.300 -0.010 0.000 0.985 204 I CB 1.926 39.919 38.000 -0.012 0.000 1.250 204 I HN 0.394 nan 8.210 nan 0.000 0.446 205 L N 1.519 122.736 121.223 -0.010 0.000 2.334 205 L HA 0.870 5.213 4.340 0.005 0.000 0.270 205 L C 0.014 176.877 176.870 -0.012 0.000 1.018 205 L CA -0.529 54.305 54.840 -0.010 0.000 0.811 205 L CB 1.931 43.985 42.059 -0.008 0.000 1.271 205 L HN 0.906 nan 8.230 nan 0.000 0.443 206 T N 0.289 114.836 114.554 -0.012 0.000 2.718 206 T HA 0.369 4.722 4.350 0.005 0.000 0.306 206 T C -1.386 173.306 174.700 -0.012 0.000 1.485 206 T CA -0.665 61.427 62.100 -0.014 0.000 0.997 206 T CB 0.968 69.825 68.868 -0.020 0.000 1.504 206 T HN 0.208 nan 8.240 nan 0.000 0.497 207 L N 2.651 123.866 121.223 -0.012 0.000 2.456 207 L HA 0.352 4.695 4.340 0.005 0.000 0.272 207 L C -1.981 174.885 176.870 -0.006 0.000 1.189 207 L CA -1.308 53.527 54.840 -0.008 0.000 0.846 207 L CB -0.023 42.031 42.059 -0.008 0.000 1.111 207 L HN 0.572 nan 8.230 nan 0.000 0.475 208 P HA 0.185 nan 4.420 nan 0.000 0.271 208 P C -0.429 176.882 177.300 0.019 0.000 1.216 208 P CA -0.124 62.979 63.100 0.006 0.000 0.771 208 P CB 0.597 32.303 31.700 0.010 0.000 0.864 209 R N 1.668 122.174 120.500 0.011 0.000 2.758 209 R HA 0.818 5.161 4.340 0.005 0.000 0.265 209 R C 0.365 176.703 176.300 0.064 0.000 1.016 209 R CA -0.745 55.369 56.100 0.024 0.000 1.040 209 R CB 1.638 31.904 30.300 -0.058 0.000 1.152 209 R HN 0.607 nan 8.270 nan 0.000 0.503 210 G N 0.412 109.311 108.800 0.164 0.000 2.642 210 G HA2 0.592 4.555 3.960 0.005 0.000 0.293 210 G HA3 0.592 4.555 3.960 0.005 0.000 0.293 210 G C -1.553 173.385 174.900 0.063 0.000 1.341 210 G CA -0.499 44.721 45.100 0.200 0.000 0.916 210 G HN 0.218 nan 8.290 nan 0.000 0.474 211 F N 0.462 120.399 119.950 -0.023 0.000 2.410 211 F HA 0.601 5.131 4.527 0.004 0.000 0.349 211 F C -0.540 175.146 175.800 -0.191 0.000 1.117 211 F CA -0.357 57.653 58.000 0.016 0.000 1.104 211 F CB 1.534 40.543 39.000 0.016 0.000 1.122 211 F HN 0.233 nan 8.300 nan 0.000 0.483 212 Y N 3.254 123.759 120.300 0.341 0.000 2.425 212 Y HA 0.496 5.049 4.550 0.004 0.000 0.344 212 Y C -0.541 175.485 175.900 0.211 0.000 0.969 212 Y CA -1.103 57.155 58.100 0.262 0.000 1.052 212 Y CB 1.510 40.114 38.460 0.241 0.000 1.215 212 Y HN 0.273 nan 8.280 nan 0.000 0.451 213 L N 4.661 126.073 121.223 0.315 0.000 2.283 213 L HA 0.306 4.648 4.340 0.005 0.000 0.287 213 L C 0.260 177.301 176.870 0.285 0.000 1.073 213 L CA -0.527 54.451 54.840 0.230 0.000 0.822 213 L CB 0.251 42.455 42.059 0.241 0.000 1.186 213 L HN 0.563 nan 8.230 nan 0.000 0.436 214 K N 2.708 123.263 120.400 0.259 0.000 2.455 214 K HA -0.031 4.292 4.320 0.005 0.000 0.269 214 K C 0.996 177.736 176.600 0.232 0.000 0.972 214 K CA -0.045 56.377 56.287 0.224 0.000 0.938 214 K CB 0.830 33.436 32.500 0.176 0.000 0.931 214 K HN 0.494 nan 8.250 nan 0.000 0.507 215 K N 1.557 122.053 120.400 0.159 0.000 2.103 215 K HA -0.185 4.137 4.320 0.005 0.000 0.207 215 K C 1.590 178.259 176.600 0.114 0.000 1.048 215 K CA 1.737 58.094 56.287 0.117 0.000 0.930 215 K CB -0.241 32.305 32.500 0.077 0.000 0.716 215 K HN 0.618 nan 8.250 nan 0.000 0.444 216 N N 1.111 119.901 118.700 0.151 0.000 2.166 216 N HA -0.213 4.530 4.740 0.005 0.000 0.186 216 N C 1.722 177.363 175.510 0.218 0.000 1.019 216 N CA 1.274 54.423 53.050 0.165 0.000 0.856 216 N CB -0.864 37.730 38.487 0.178 0.000 0.993 216 N HN 0.147 nan 8.380 nan 0.000 0.426 217 F N 2.398 122.455 119.950 0.178 0.000 2.113 217 F HA -0.114 4.415 4.527 0.004 0.000 0.297 217 F C 2.509 178.252 175.800 -0.094 0.000 1.103 217 F CA 2.320 60.389 58.000 0.115 0.000 1.248 217 F CB -0.804 38.300 39.000 0.174 0.000 0.999 217 F HN 0.224 nan 8.300 nan 0.000 0.475 218 T N -2.419 112.090 114.554 -0.076 0.000 2.821 218 T HA -0.144 4.209 4.350 0.005 0.000 0.267 218 T C 2.135 176.614 174.700 -0.367 0.000 1.046 218 T CA 1.410 63.285 62.100 -0.375 0.000 1.139 218 T CB -0.950 67.775 68.868 -0.238 0.000 0.871 218 T HN 0.246 nan 8.240 nan 0.000 0.454 219 S N 2.403 117.993 115.700 -0.182 0.000 2.368 219 S HA 0.041 4.514 4.470 0.005 0.000 0.225 219 S C 2.662 177.165 174.600 -0.161 0.000 1.030 219 S CA 0.984 59.106 58.200 -0.131 0.000 0.999 219 S CB -0.915 62.255 63.200 -0.050 0.000 0.844 219 S HN 0.762 nan 8.310 nan 0.000 0.459 220 A N 2.036 124.739 122.820 -0.196 0.000 1.908 220 A HA -0.067 4.256 4.320 0.005 0.000 0.218 220 A C 2.215 179.656 177.584 -0.239 0.000 1.181 220 A CA 1.738 53.657 52.037 -0.197 0.000 0.627 220 A CB -0.778 18.089 19.000 -0.220 0.000 0.818 220 A HN 0.570 nan 8.150 nan 0.000 0.445 221 L N -2.856 118.125 121.223 -0.403 0.000 2.313 221 L HA 0.188 4.531 4.340 0.005 0.000 0.214 221 L C 2.002 178.711 176.870 -0.269 0.000 1.119 221 L CA 1.087 55.716 54.840 -0.353 0.000 0.809 221 L CB -0.464 41.174 42.059 -0.702 0.000 0.933 221 L HN 0.208 nan 8.230 nan 0.000 0.449 222 L N 0.117 121.178 121.223 -0.270 0.000 2.162 222 L HA 0.093 4.436 4.340 0.005 0.000 0.205 222 L C 2.877 179.790 176.870 0.073 0.000 1.086 222 L CA 0.935 55.728 54.840 -0.077 0.000 0.778 222 L CB -0.502 41.502 42.059 -0.091 0.000 0.928 222 L HN 0.413 nan 8.230 nan 0.000 0.446 223 A N -0.107 122.711 122.820 -0.003 0.000 1.897 223 A HA -0.209 4.113 4.320 0.005 0.000 0.215 223 A C 2.370 179.965 177.584 0.019 0.000 1.181 223 A CA 1.269 53.322 52.037 0.028 0.000 0.620 223 A CB -0.486 18.509 19.000 -0.009 0.000 0.821 223 A HN 0.279 nan 8.150 nan 0.000 0.443 224 R N -1.523 118.967 120.500 -0.018 0.000 2.120 224 R HA -0.195 4.147 4.340 0.005 0.000 0.234 224 R C 2.027 178.313 176.300 -0.023 0.000 1.123 224 R CA 1.889 57.977 56.100 -0.020 0.000 0.975 224 R CB -0.308 29.978 30.300 -0.023 0.000 0.866 224 R HN 0.791 nan 8.270 nan 0.000 0.446 225 H N -1.326 117.658 119.070 -0.143 0.000 2.370 225 H HA 0.017 4.576 4.556 0.004 0.000 0.304 225 H C 1.126 176.240 175.328 -0.356 0.000 1.055 225 H CA 1.758 57.627 56.048 -0.298 0.000 1.373 225 H CB 0.054 29.521 29.762 -0.492 0.000 1.423 225 H HN 0.103 nan 8.280 nan 0.000 0.533 226 F N -0.645 119.331 119.950 0.043 0.000 2.530 226 F HA 0.119 4.649 4.527 0.005 0.000 0.292 226 F C 2.126 177.904 175.800 -0.036 0.000 1.109 226 F CA 0.199 58.193 58.000 -0.009 0.000 1.450 226 F CB 0.029 39.074 39.000 0.074 0.000 1.114 226 F HN 0.183 nan 8.300 nan 0.000 0.560 227 L N -0.468 120.831 121.223 0.127 0.000 2.115 227 L HA -0.014 4.329 4.340 0.005 0.000 0.200 227 L C 2.152 179.031 176.870 0.014 0.000 1.094 227 L CA 1.333 56.211 54.840 0.063 0.000 0.769 227 L CB -0.409 41.678 42.059 0.048 0.000 0.931 227 L HN 0.022 nan 8.230 nan 0.000 0.455 228 I N -0.541 120.025 120.570 -0.006 0.000 2.202 228 I HA -0.219 3.954 4.170 0.005 0.000 0.242 228 I C 0.773 176.862 176.117 -0.046 0.000 1.091 228 I CA 0.513 61.800 61.300 -0.023 0.000 1.368 228 I CB -0.258 37.728 38.000 -0.024 0.000 1.058 228 I HN 0.446 nan 8.210 nan 0.000 0.410 229 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 229 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 229 Q CA 0.000 55.722 55.803 -0.136 0.000 1.022 229 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481