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 1xf2_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.927 176.000 -0.122 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 1 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 2 V N 2.763 122.511 119.914 -0.277 0.000 2.479 2 V HA 0.432 4.552 4.120 0.000 0.000 0.281 2 V C 0.030 175.969 176.094 -0.258 0.000 1.031 2 V CA 0.296 62.352 62.300 -0.407 0.000 1.038 2 V CB 0.663 31.769 31.823 -1.195 0.000 0.981 2 V HN 0.731 nan 8.190 nan 0.000 0.478 3 K N 5.759 126.101 120.400 -0.098 0.000 2.427 3 K HA 0.651 4.971 4.320 0.000 0.000 0.252 3 K C -1.428 175.177 176.600 0.008 0.000 0.931 3 K CA -0.723 55.545 56.287 -0.030 0.000 0.793 3 K CB 2.492 34.978 32.500 -0.025 0.000 1.211 3 K HN 0.466 nan 8.250 nan 0.000 0.426 4 L N 4.155 125.395 121.223 0.029 0.000 2.342 4 L HA 0.398 4.738 4.340 0.000 0.000 0.276 4 L C -1.139 175.743 176.870 0.021 0.000 0.997 4 L CA -1.024 53.830 54.840 0.024 0.000 0.838 4 L CB 1.178 43.253 42.059 0.028 0.000 1.224 4 L HN 0.311 nan 8.230 nan 0.000 0.416 5 L N 4.113 125.332 121.223 -0.007 0.000 2.276 5 L HA 0.443 4.783 4.340 0.000 0.000 0.286 5 L C -0.137 176.734 176.870 0.001 0.000 1.024 5 L CA 0.110 54.950 54.840 0.000 0.000 0.826 5 L CB 1.152 43.201 42.059 -0.017 0.000 1.211 5 L HN 0.493 nan 8.230 nan 0.000 0.422 6 E N 2.120 122.339 120.200 0.032 0.000 2.222 6 E HA 0.475 4.825 4.350 0.000 0.000 0.272 6 E C -0.316 176.319 176.600 0.057 0.000 0.982 6 E CA -0.708 55.726 56.400 0.057 0.000 0.842 6 E CB 1.297 31.052 29.700 0.091 0.000 1.144 6 E HN 0.724 nan 8.360 nan 0.000 0.397 7 S N 0.474 116.219 115.700 0.075 0.000 2.589 7 S HA 0.306 4.776 4.470 0.000 0.000 0.265 7 S C 0.669 175.304 174.600 0.059 0.000 1.342 7 S CA -0.725 57.513 58.200 0.063 0.000 1.005 7 S CB 0.929 64.176 63.200 0.078 0.000 0.909 7 S HN 0.615 nan 8.310 nan 0.000 0.555 8 G N 0.748 109.574 108.800 0.043 0.000 2.684 8 G HA2 0.459 4.419 3.960 0.000 0.000 0.255 8 G HA3 0.459 4.419 3.960 0.000 0.000 0.255 8 G C -2.575 172.347 174.900 0.036 0.000 1.219 8 G CA -1.377 43.742 45.100 0.032 0.000 0.901 8 G HN 0.612 nan 8.290 nan 0.000 0.548 9 P HA 0.176 nan 4.420 nan 0.000 0.269 9 P C -0.708 176.610 177.300 0.029 0.000 1.209 9 P CA 0.148 63.264 63.100 0.026 0.000 0.776 9 P CB 0.914 32.617 31.700 0.005 0.000 0.876 10 E N 1.661 121.886 120.200 0.042 0.000 2.199 10 E HA 0.366 4.716 4.350 0.000 0.000 0.265 10 E C -0.764 175.866 176.600 0.050 0.000 0.882 10 E CA -0.806 55.620 56.400 0.043 0.000 0.759 10 E CB 2.194 31.922 29.700 0.048 0.000 1.148 10 E HN 0.419 nan 8.360 nan 0.000 0.412 11 L N 3.797 125.051 121.223 0.052 0.000 2.287 11 L HA 0.471 4.811 4.340 0.000 0.000 0.287 11 L C -0.836 176.087 176.870 0.088 0.000 1.022 11 L CA -0.808 54.081 54.840 0.082 0.000 0.814 11 L CB 0.991 43.105 42.059 0.092 0.000 1.217 11 L HN 0.323 nan 8.230 nan 0.000 0.420 12 V N 0.973 120.944 119.914 0.096 0.000 2.760 12 V HA 0.472 4.592 4.120 0.000 0.000 0.309 12 V C -0.035 176.105 176.094 0.077 0.000 1.077 12 V CA -1.059 61.284 62.300 0.073 0.000 0.910 12 V CB 1.483 33.336 31.823 0.049 0.000 1.008 12 V HN 0.561 nan 8.190 nan 0.000 0.424 13 K N 3.339 123.775 120.400 0.059 0.000 2.414 13 K HA 0.327 4.647 4.320 0.000 0.000 0.272 13 K C -2.487 174.137 176.600 0.040 0.000 0.993 13 K CA -0.769 55.547 56.287 0.049 0.000 0.964 13 K CB 0.209 32.728 32.500 0.032 0.000 0.925 13 K HN 0.861 nan 8.250 nan 0.000 0.487 14 P HA 0.096 nan 4.420 nan 0.000 0.265 14 P C 0.904 178.213 177.300 0.015 0.000 1.193 14 P CA 1.063 64.180 63.100 0.027 0.000 0.765 14 P CB 0.409 32.121 31.700 0.021 0.000 0.823 15 G N 1.110 109.916 108.800 0.010 0.000 2.217 15 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 15 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 15 G C 0.483 175.382 174.900 -0.002 0.000 0.990 15 G CA 0.136 45.236 45.100 0.001 0.000 0.627 15 G HN 0.854 nan 8.290 nan 0.000 0.522 16 A N -0.114 122.708 122.820 0.003 0.000 2.257 16 A HA 0.909 5.229 4.320 0.000 0.000 0.290 16 A C 0.823 178.402 177.584 -0.009 0.000 1.201 16 A CA 0.973 53.009 52.037 -0.002 0.000 0.863 16 A CB 0.788 19.792 19.000 0.006 0.000 1.256 16 A HN 1.996 nan 8.150 nan 0.000 0.506 17 S N -1.754 113.936 115.700 -0.017 0.000 2.638 17 S HA 0.727 5.197 4.470 0.000 0.000 0.302 17 S C -0.906 173.676 174.600 -0.030 0.000 1.096 17 S CA -0.448 57.734 58.200 -0.030 0.000 0.953 17 S CB 1.407 64.583 63.200 -0.041 0.000 1.107 17 S HN 1.759 nan 8.310 nan 0.000 0.503 18 V N 0.918 120.803 119.914 -0.048 0.000 2.925 18 V HA 0.741 4.861 4.120 0.000 0.000 0.311 18 V C -1.456 174.596 176.094 -0.070 0.000 1.104 18 V CA -0.689 61.584 62.300 -0.045 0.000 0.954 18 V CB 2.072 33.873 31.823 -0.037 0.000 1.022 18 V HN 1.087 nan 8.190 nan 0.000 0.427 19 K N 6.736 127.111 120.400 -0.040 0.000 2.471 19 K HA 0.683 5.003 4.320 0.000 0.000 0.252 19 K C -1.008 175.614 176.600 0.038 0.000 0.938 19 K CA -0.693 55.577 56.287 -0.029 0.000 0.796 19 K CB 1.821 34.307 32.500 -0.023 0.000 1.161 19 K HN 0.869 nan 8.250 nan 0.000 0.425 20 M N 0.719 120.347 119.600 0.046 0.000 2.662 20 M HA 0.533 5.013 4.480 0.000 0.000 0.310 20 M C -0.711 175.714 176.300 0.207 0.000 1.204 20 M CA -0.645 54.726 55.300 0.117 0.000 0.891 20 M CB 1.996 34.658 32.600 0.103 0.000 1.732 20 M HN 0.482 nan 8.290 nan 0.000 0.467 21 S N 0.764 116.566 115.700 0.171 0.000 2.648 21 S HA 0.780 5.250 4.470 0.000 0.000 0.305 21 S C -0.922 173.722 174.600 0.073 0.000 1.094 21 S CA -0.753 57.433 58.200 -0.024 0.000 0.983 21 S CB 1.903 64.999 63.200 -0.173 0.000 1.101 21 S HN 1.030 nan 8.310 nan 0.000 0.514 22 c N 2.292 120.863 118.600 -0.048 0.000 3.078 22 c HA 0.645 5.215 4.570 0.000 0.000 0.320 22 c C -0.721 173.289 174.090 -0.134 0.000 1.039 22 c CA -0.575 55.724 56.329 -0.050 0.000 1.386 22 c CB -0.547 41.890 42.510 -0.121 0.000 1.836 22 c HN 1.061 nan 8.230 nan 0.000 0.514 23 K N 4.217 124.531 120.400 -0.145 0.000 2.284 23 K HA 0.692 5.012 4.320 0.000 0.000 0.287 23 K C 0.155 176.656 176.600 -0.165 0.000 1.081 23 K CA 0.185 56.352 56.287 -0.201 0.000 0.910 23 K CB 0.817 33.221 32.500 -0.159 0.000 1.088 23 K HN 0.811 nan 8.250 nan 0.000 0.478 24 A N 3.504 126.183 122.820 -0.235 0.000 2.316 24 A HA 0.627 4.947 4.320 0.000 0.000 0.284 24 A C -0.596 176.842 177.584 -0.245 0.000 1.115 24 A CA -0.226 51.722 52.037 -0.147 0.000 0.812 24 A CB 0.468 19.445 19.000 -0.038 0.000 1.064 24 A HN 0.922 nan 8.150 nan 0.000 0.489 25 S N -0.256 115.346 115.700 -0.164 0.000 2.607 25 S HA 0.735 5.205 4.470 0.000 0.000 0.273 25 S C 0.351 174.892 174.600 -0.099 0.000 1.148 25 S CA 0.143 58.235 58.200 -0.179 0.000 0.833 25 S CB 1.180 64.309 63.200 -0.118 0.000 1.130 25 S HN 2.601 nan 8.310 nan 0.000 0.470 26 G N -0.062 108.680 108.800 -0.096 0.000 2.175 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.244 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.244 26 G C -0.298 174.635 174.900 0.055 0.000 0.982 26 G CA 0.820 45.903 45.100 -0.029 0.000 0.641 26 G HN 2.110 nan 8.290 nan 0.000 0.527 27 Y N -2.039 118.204 120.300 -0.094 0.000 2.705 27 Y HA 0.722 5.272 4.550 0.000 0.000 0.332 27 Y C -0.069 175.861 175.900 0.050 0.000 1.221 27 Y CA -0.877 57.191 58.100 -0.054 0.000 1.059 27 Y CB 0.334 38.688 38.460 -0.176 0.000 1.298 27 Y HN 0.132 nan 8.280 nan 0.000 0.459 28 T N 3.634 118.299 114.554 0.185 0.000 2.743 28 T HA 0.064 4.414 4.350 0.000 0.000 0.290 28 T C 0.561 175.361 174.700 0.166 0.000 0.908 28 T CA -0.083 62.091 62.100 0.124 0.000 1.092 28 T CB -0.185 68.789 68.868 0.177 0.000 0.882 28 T HN 0.623 nan 8.240 nan 0.000 0.531 29 F N 4.093 123.901 119.950 -0.236 0.000 2.115 29 F HA -0.217 4.310 4.527 0.000 0.000 0.300 29 F C 2.500 178.384 175.800 0.140 0.000 1.092 29 F CA 2.184 60.079 58.000 -0.174 0.000 1.245 29 F CB -0.682 38.214 39.000 -0.173 0.000 0.995 29 F HN 0.612 nan 8.300 nan 0.000 0.481 30 T N -3.764 110.820 114.554 0.050 0.000 3.113 30 T HA 0.025 4.375 4.350 0.000 0.000 0.256 30 T C 1.908 176.630 174.700 0.038 0.000 1.131 30 T CA 0.872 62.968 62.100 -0.006 0.000 1.074 30 T CB -0.416 68.554 68.868 0.170 0.000 0.944 30 T HN 0.170 nan 8.240 nan 0.000 0.516 31 S N 0.310 116.049 115.700 0.066 0.000 2.522 31 S HA 0.243 4.713 4.470 0.000 0.000 0.227 31 S C -0.542 173.812 174.600 -0.412 0.000 0.986 31 S CA -0.046 58.059 58.200 -0.157 0.000 0.929 31 S CB -0.242 62.869 63.200 -0.149 0.000 0.769 31 S HN 0.691 nan 8.310 nan 0.000 0.529 32 Y N 0.055 120.336 120.300 -0.031 0.000 2.492 32 Y HA 0.465 5.015 4.550 0.000 0.000 0.346 32 Y C 0.013 175.816 175.900 -0.162 0.000 0.997 32 Y CA -1.586 56.458 58.100 -0.094 0.000 1.025 32 Y CB 1.090 39.492 38.460 -0.095 0.000 1.263 32 Y HN -0.106 nan 8.280 nan 0.000 0.454 33 V N 0.993 120.840 119.914 -0.112 0.000 3.051 33 V HA 0.387 4.507 4.120 0.000 0.000 0.306 33 V C -0.211 175.747 176.094 -0.227 0.000 1.083 33 V CA -0.571 61.578 62.300 -0.252 0.000 1.104 33 V CB 1.163 32.614 31.823 -0.620 0.000 1.027 33 V HN 0.808 nan 8.190 nan 0.000 0.483 34 M N 4.188 123.679 119.600 -0.182 0.000 2.114 34 M HA 0.509 4.989 4.480 0.000 0.000 0.332 34 M C -0.529 175.663 176.300 -0.180 0.000 1.014 34 M CA -0.177 55.031 55.300 -0.152 0.000 0.956 34 M CB 0.577 33.172 32.600 -0.009 0.000 1.551 34 M HN 0.886 nan 8.290 nan 0.000 0.427 35 H N 2.771 121.810 119.070 -0.052 0.000 2.505 35 H HA 0.346 4.902 4.556 0.000 0.000 0.351 35 H C -1.293 173.894 175.328 -0.235 0.000 1.151 35 H CA 0.259 56.342 56.048 0.058 0.000 1.339 35 H CB 0.729 30.569 29.762 0.130 0.000 1.483 35 H HN 0.705 nan 8.280 nan 0.000 0.558 36 W N 0.479 121.831 121.300 0.086 0.000 2.844 36 W HA 0.495 5.155 4.660 0.000 0.000 0.340 36 W C -0.926 175.582 176.519 -0.019 0.000 1.093 36 W CA -0.467 56.888 57.345 0.016 0.000 1.212 36 W CB 1.582 31.016 29.460 -0.044 0.000 1.422 36 W HN 0.159 nan 8.180 nan 0.000 0.515 37 V N 2.307 122.415 119.914 0.323 0.000 2.888 37 V HA 0.427 4.547 4.120 0.000 0.000 0.309 37 V C -0.673 175.628 176.094 0.346 0.000 1.114 37 V CA -1.543 60.934 62.300 0.296 0.000 0.940 37 V CB 2.016 34.046 31.823 0.346 0.000 1.021 37 V HN 0.442 nan 8.190 nan 0.000 0.426 38 K N 2.934 123.460 120.400 0.210 0.000 2.164 38 K HA 0.732 5.052 4.320 0.000 0.000 0.258 38 K C -0.945 175.705 176.600 0.083 0.000 0.951 38 K CA -0.593 55.701 56.287 0.011 0.000 0.844 38 K CB 1.801 34.355 32.500 0.090 0.000 1.099 38 K HN 0.765 nan 8.250 nan 0.000 0.435 39 Q N 3.663 123.439 119.800 -0.040 0.000 2.374 39 Q HA 0.217 4.557 4.340 0.000 0.000 0.250 39 Q C -1.479 174.499 176.000 -0.037 0.000 0.918 39 Q CA -0.662 55.174 55.803 0.055 0.000 0.778 39 Q CB 1.285 30.139 28.738 0.194 0.000 1.328 39 Q HN 0.493 nan 8.270 nan 0.000 0.445 40 K N 3.614 124.014 120.400 -0.000 0.000 2.319 40 K HA 0.257 4.577 4.320 0.000 0.000 0.265 40 K C -2.232 174.382 176.600 0.023 0.000 1.000 40 K CA -1.469 54.822 56.287 0.005 0.000 0.943 40 K CB 0.304 32.829 32.500 0.040 0.000 0.950 40 K HN 0.451 nan 8.250 nan 0.000 0.485 41 P HA -0.049 nan 4.420 nan 0.000 0.267 41 P C 0.441 177.765 177.300 0.041 0.000 1.209 41 P CA 0.516 63.634 63.100 0.031 0.000 0.763 41 P CB 0.627 32.347 31.700 0.034 0.000 0.816 42 G N 2.168 110.991 108.800 0.038 0.000 2.184 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 42 G C 0.112 175.036 174.900 0.040 0.000 0.975 42 G CA 0.105 45.228 45.100 0.038 0.000 0.642 42 G HN 0.621 nan 8.290 nan 0.000 0.536 43 Q N -0.734 119.094 119.800 0.046 0.000 2.712 43 Q HA 0.622 4.962 4.340 0.000 0.000 0.267 43 Q C 0.861 176.897 176.000 0.061 0.000 1.062 43 Q CA -0.612 55.223 55.803 0.053 0.000 0.888 43 Q CB 1.223 29.996 28.738 0.058 0.000 1.374 43 Q HN 0.372 nan 8.270 nan 0.000 0.498 44 G N 0.003 108.845 108.800 0.071 0.000 2.616 44 G HA2 0.434 4.394 3.960 0.000 0.000 0.268 44 G HA3 0.434 4.394 3.960 0.000 0.000 0.268 44 G C -0.506 174.463 174.900 0.114 0.000 1.213 44 G CA -0.633 44.515 45.100 0.080 0.000 0.926 44 G HN 0.343 nan 8.290 nan 0.000 0.523 45 L N -0.178 121.123 121.223 0.130 0.000 2.397 45 L HA 0.415 4.755 4.340 0.000 0.000 0.271 45 L C 0.434 177.435 176.870 0.219 0.000 1.148 45 L CA -0.070 54.887 54.840 0.195 0.000 0.825 45 L CB 1.106 43.291 42.059 0.210 0.000 1.117 45 L HN 0.555 nan 8.230 nan 0.000 0.456 46 E N 1.944 122.299 120.200 0.259 0.000 2.260 46 E HA 0.137 4.487 4.350 0.000 0.000 0.266 46 E C -1.691 175.089 176.600 0.300 0.000 0.887 46 E CA -0.778 55.796 56.400 0.290 0.000 0.777 46 E CB 1.298 31.185 29.700 0.312 0.000 1.205 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.982 128.364 121.300 0.137 0.000 2.304 47 W HA 0.246 4.906 4.660 0.000 0.000 0.313 47 W C -0.126 176.404 176.519 0.017 0.000 1.323 47 W CA -0.069 57.330 57.345 0.090 0.000 1.223 47 W CB 0.483 29.995 29.460 0.087 0.000 1.237 47 W HN 0.668 nan 8.180 nan 0.000 0.535 48 I N 4.801 124.897 120.570 -0.791 0.000 2.628 48 I HA 0.340 4.510 4.170 0.000 0.000 0.255 48 I C 1.437 176.863 176.117 -1.151 0.000 1.119 48 I CA 0.918 61.589 61.300 -1.048 0.000 1.448 48 I CB -0.413 37.088 38.000 -0.832 0.000 1.133 48 I HN 0.610 nan 8.210 nan 0.000 0.438 49 G N -0.106 107.785 108.800 -1.516 0.000 2.359 49 G HA2 0.255 4.215 3.960 0.000 0.000 0.293 49 G HA3 0.255 4.215 3.960 0.000 0.000 0.293 49 G C -2.006 172.764 174.900 -0.217 0.000 1.300 49 G CA -0.428 44.005 45.100 -1.111 0.000 0.888 49 G HN 0.098 nan 8.290 nan 0.000 0.541 50 Y N -1.404 118.829 120.300 -0.112 0.000 2.625 50 Y HA 0.882 5.432 4.550 0.000 0.000 0.338 50 Y C -0.362 175.477 175.900 -0.101 0.000 1.123 50 Y CA -1.300 56.781 58.100 -0.031 0.000 1.046 50 Y CB 1.149 39.523 38.460 -0.143 0.000 1.299 50 Y HN 0.952 nan 8.280 nan 0.000 0.464 51 I N 0.937 121.677 120.570 0.284 0.000 4.235 51 I HA 0.683 4.853 4.170 0.000 0.000 0.228 51 I C -2.276 173.950 176.117 0.182 0.000 1.088 51 I CA -2.391 59.032 61.300 0.205 0.000 1.466 51 I CB 2.726 40.822 38.000 0.159 0.000 1.351 51 I HN 0.576 nan 8.210 nan 0.000 0.433 52 P HA 0.140 nan 4.420 nan 0.000 0.474 52 P C 0.398 177.671 177.300 -0.045 0.000 1.161 52 P CA 0.024 63.018 63.100 -0.177 0.000 1.921 52 P CB 0.463 31.704 31.700 -0.766 0.000 1.367 53 Y N 2.830 123.063 120.300 -0.111 0.000 2.128 53 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 53 Y C 1.172 177.062 175.900 -0.017 0.000 1.154 53 Y CA 2.260 60.326 58.100 -0.056 0.000 1.149 53 Y CB -0.004 38.420 38.460 -0.060 0.000 0.976 53 Y HN -0.039 nan 8.280 nan 0.000 0.505 54 N N -2.398 116.337 118.700 0.059 0.000 2.194 54 N HA 0.050 4.790 4.740 0.000 0.000 0.231 54 N C -0.549 174.978 175.510 0.028 0.000 1.247 54 N CA 0.680 53.738 53.050 0.013 0.000 0.884 54 N CB -0.115 38.435 38.487 0.105 0.000 1.146 54 N HN 0.244 nan 8.380 nan 0.000 0.516 55 D N -0.789 119.634 120.400 0.038 0.000 3.039 55 D HA -0.133 4.507 4.640 0.000 0.000 0.222 55 D C 0.307 176.640 176.300 0.055 0.000 1.179 55 D CA 1.442 55.472 54.000 0.050 0.000 0.880 55 D CB -1.430 39.394 40.800 0.040 0.000 1.115 55 D HN 0.575 nan 8.370 nan 0.000 0.416 56 G N 0.438 109.278 108.800 0.067 0.000 2.442 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.249 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.249 56 G C 0.465 175.380 174.900 0.025 0.000 1.263 56 G CA 0.532 45.667 45.100 0.059 0.000 0.846 56 G HN 0.189 nan 8.290 nan 0.000 0.555 57 T N -0.618 113.901 114.554 -0.059 0.000 2.893 57 T HA 0.726 5.076 4.350 0.000 0.000 0.291 57 T C -0.739 173.715 174.700 -0.411 0.000 1.028 57 T CA -1.131 60.806 62.100 -0.271 0.000 0.995 57 T CB 2.633 71.325 68.868 -0.294 0.000 1.051 57 T HN 0.342 nan 8.240 nan 0.000 0.470 58 K N 1.553 121.491 120.400 -0.771 0.000 2.371 58 K HA 0.505 4.825 4.320 0.000 0.000 0.251 58 K C -1.687 174.516 176.600 -0.661 0.000 0.934 58 K CA -0.625 55.315 56.287 -0.579 0.000 0.798 58 K CB 2.402 34.536 32.500 -0.610 0.000 1.204 58 K HN 0.741 nan 8.250 nan 0.000 0.427 59 Y N 0.281 120.518 120.300 -0.105 0.000 2.462 59 Y HA 0.207 4.757 4.550 0.000 0.000 0.346 59 Y C 0.642 176.528 175.900 -0.022 0.000 0.976 59 Y CA -1.020 56.983 58.100 -0.161 0.000 1.044 59 Y CB 1.468 39.884 38.460 -0.073 0.000 1.230 59 Y HN 0.527 nan 8.280 nan 0.000 0.455 60 N N 1.418 120.111 118.700 -0.012 0.000 2.359 60 N HA -0.116 4.624 4.740 0.000 0.000 0.261 60 N C 1.231 176.921 175.510 0.300 0.000 1.267 60 N CA 0.793 54.012 53.050 0.281 0.000 0.864 60 N CB 1.161 39.834 38.487 0.310 0.000 1.063 60 N HN 0.815 nan 8.380 nan 0.000 0.474 61 E N 4.257 124.604 120.200 0.246 0.000 2.085 61 E HA -0.201 4.149 4.350 0.000 0.000 0.194 61 E C 1.395 178.050 176.600 0.092 0.000 0.994 61 E CA 1.848 58.338 56.400 0.151 0.000 0.801 61 E CB -0.213 29.558 29.700 0.119 0.000 0.743 61 E HN 0.756 nan 8.360 nan 0.000 0.453 62 K N -1.303 119.151 120.400 0.090 0.000 2.173 62 K HA -0.147 4.173 4.320 0.000 0.000 0.207 62 K C 1.697 178.168 176.600 -0.215 0.000 1.046 62 K CA 2.004 58.243 56.287 -0.080 0.000 0.929 62 K CB -0.354 32.054 32.500 -0.153 0.000 0.720 62 K HN 0.410 nan 8.250 nan 0.000 0.453 63 F N 0.865 120.811 119.950 -0.006 0.000 2.727 63 F HA 0.106 4.633 4.527 0.000 0.000 0.302 63 F C 0.311 176.003 175.800 -0.180 0.000 1.097 63 F CA -0.102 57.867 58.000 -0.052 0.000 1.330 63 F CB 0.303 39.298 39.000 -0.009 0.000 1.084 63 F HN -0.312 nan 8.300 nan 0.000 0.578 64 K N 0.551 120.906 120.400 -0.074 0.000 2.416 64 K HA 0.297 4.617 4.320 0.000 0.000 0.283 64 K C 1.163 177.651 176.600 -0.188 0.000 1.037 64 K CA 0.777 56.913 56.287 -0.252 0.000 0.995 64 K CB 0.405 32.810 32.500 -0.158 0.000 0.938 64 K HN 0.341 nan 8.250 nan 0.000 0.475 65 G N 2.580 111.243 108.800 -0.227 0.000 2.176 65 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 65 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 65 G C 0.864 175.694 174.900 -0.116 0.000 0.979 65 G CA 0.894 45.905 45.100 -0.148 0.000 0.641 65 G HN 0.602 nan 8.290 nan 0.000 0.530 66 K N 0.222 120.558 120.400 -0.106 0.000 2.325 66 K HA 0.721 5.041 4.320 0.000 0.000 0.203 66 K C 1.125 177.704 176.600 -0.035 0.000 1.128 66 K CA 1.493 57.752 56.287 -0.047 0.000 0.931 66 K CB 0.200 32.693 32.500 -0.012 0.000 1.125 66 K HN 1.038 nan 8.250 nan 0.000 0.487 67 A N 0.458 123.260 122.820 -0.030 0.000 2.330 67 A HA 0.664 4.984 4.320 0.000 0.000 0.327 67 A C -1.075 176.453 177.584 -0.092 0.000 1.155 67 A CA -0.535 51.472 52.037 -0.050 0.000 0.803 67 A CB 1.269 20.282 19.000 0.022 0.000 1.208 67 A HN 0.196 nan 8.150 nan 0.000 0.477 68 T N 3.074 117.581 114.554 -0.078 0.000 2.809 68 T HA 0.528 4.878 4.350 0.000 0.000 0.284 68 T C -0.546 174.136 174.700 -0.031 0.000 0.992 68 T CA -0.163 61.934 62.100 -0.005 0.000 0.957 68 T CB 0.576 69.415 68.868 -0.048 0.000 0.942 68 T HN 0.465 nan 8.240 nan 0.000 0.439 69 L N 4.060 125.318 121.223 0.060 0.000 2.282 69 L HA 0.681 5.021 4.340 0.000 0.000 0.288 69 L C 0.767 177.670 176.870 0.057 0.000 1.033 69 L CA -0.721 54.092 54.840 -0.045 0.000 0.807 69 L CB 1.310 43.324 42.059 -0.076 0.000 1.209 69 L HN 0.746 nan 8.230 nan 0.000 0.423 70 T N -0.922 113.699 114.554 0.111 0.000 2.888 70 T HA 0.702 5.052 4.350 0.000 0.000 0.288 70 T C -0.544 174.340 174.700 0.306 0.000 1.063 70 T CA -0.901 61.297 62.100 0.164 0.000 1.010 70 T CB 2.119 71.043 68.868 0.095 0.000 1.214 70 T HN 0.413 nan 8.240 nan 0.000 0.533 71 S N -0.233 115.645 115.700 0.298 0.000 2.533 71 S HA 0.535 5.005 4.470 0.000 0.000 0.271 71 S C -2.428 172.376 174.600 0.341 0.000 1.143 71 S CA -0.646 57.784 58.200 0.383 0.000 0.891 71 S CB 1.665 65.040 63.200 0.291 0.000 1.105 71 S HN 0.925 nan 8.310 nan 0.000 0.468 72 D N 2.644 123.283 120.400 0.397 0.000 2.505 72 D HA 0.413 5.053 4.640 0.000 0.000 0.250 72 D C 0.598 177.045 176.300 0.245 0.000 1.164 72 D CA -0.457 53.704 54.000 0.268 0.000 0.870 72 D CB 1.323 42.287 40.800 0.273 0.000 1.160 72 D HN 0.522 nan 8.370 nan 0.000 0.549 73 K N 0.905 121.446 120.400 0.236 0.000 2.057 73 K HA -0.109 4.211 4.320 0.000 0.000 0.206 73 K C 1.892 178.552 176.600 0.100 0.000 1.050 73 K CA 1.521 57.959 56.287 0.252 0.000 0.935 73 K CB 0.053 32.649 32.500 0.161 0.000 0.715 73 K HN 0.459 nan 8.250 nan 0.000 0.439 74 S N 0.719 116.450 115.700 0.052 0.000 2.419 74 S HA -0.116 4.354 4.470 0.000 0.000 0.233 74 S C 1.879 176.456 174.600 -0.039 0.000 1.016 74 S CA 1.381 59.587 58.200 0.009 0.000 0.974 74 S CB -0.242 62.966 63.200 0.012 0.000 0.786 74 S HN 0.276 nan 8.310 nan 0.000 0.492 75 S N 0.144 115.807 115.700 -0.062 0.000 2.572 75 S HA 0.333 4.803 4.470 0.000 0.000 0.228 75 S C 0.436 174.859 174.600 -0.295 0.000 0.963 75 S CA 0.065 58.194 58.200 -0.120 0.000 0.939 75 S CB -0.515 62.656 63.200 -0.047 0.000 0.804 75 S HN 0.373 nan 8.310 nan 0.000 0.480 76 S N 1.138 116.558 115.700 -0.467 0.000 3.491 76 S HA -0.130 4.340 4.470 0.000 0.000 0.371 76 S C -0.112 173.709 174.600 -1.297 0.000 0.980 76 S CA 1.041 58.542 58.200 -1.165 0.000 1.204 76 S CB -2.125 60.628 63.200 -0.745 0.000 0.915 76 S HN 0.773 nan 8.310 nan 0.000 0.482 77 T N 1.450 115.486 114.554 -0.864 0.000 2.840 77 T HA 0.661 5.011 4.350 0.000 0.000 0.287 77 T C 0.084 174.681 174.700 -0.173 0.000 0.991 77 T CA 0.033 61.838 62.100 -0.490 0.000 0.964 77 T CB 1.735 70.362 68.868 -0.402 0.000 0.954 77 T HN 0.548 nan 8.240 nan 0.000 0.438 78 A N 3.408 126.240 122.820 0.021 0.000 2.304 78 A HA 0.826 5.146 4.320 0.000 0.000 0.301 78 A C -1.254 176.415 177.584 0.141 0.000 1.132 78 A CA -0.512 51.714 52.037 0.314 0.000 0.819 78 A CB 0.430 19.738 19.000 0.514 0.000 1.094 78 A HN 0.829 nan 8.150 nan 0.000 0.492 79 Y N 0.094 120.592 120.300 0.331 0.000 2.536 79 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 79 Y C 0.031 175.761 175.900 -0.284 0.000 1.000 79 Y CA -0.691 57.478 58.100 0.115 0.000 1.051 79 Y CB 2.343 40.819 38.460 0.026 0.000 1.259 79 Y HN 0.707 nan 8.280 nan 0.000 0.468 80 M N 2.690 121.954 119.600 -0.560 0.000 2.259 80 M HA 0.402 4.882 4.480 0.000 0.000 0.304 80 M C -1.322 174.738 176.300 -0.399 0.000 1.019 80 M CA -0.303 54.521 55.300 -0.793 0.000 0.922 80 M CB 1.677 33.316 32.600 -1.600 0.000 1.600 80 M HN 0.850 nan 8.290 nan 0.000 0.433 81 E N 4.381 124.421 120.200 -0.266 0.000 2.232 81 E HA 0.818 5.168 4.350 0.000 0.000 0.265 81 E C -1.794 174.692 176.600 -0.189 0.000 1.001 81 E CA -0.692 55.598 56.400 -0.185 0.000 0.870 81 E CB 1.517 31.142 29.700 -0.124 0.000 1.175 81 E HN 0.804 nan 8.360 nan 0.000 0.407 82 L N 1.550 122.773 121.223 0.001 0.000 2.735 82 L HA 0.253 4.593 4.340 0.000 0.000 0.258 82 L C -0.565 176.321 176.870 0.027 0.000 0.920 82 L CA -0.669 54.182 54.840 0.018 0.000 0.958 82 L CB 2.095 44.170 42.059 0.026 0.000 1.499 82 L HN 0.762 nan 8.230 nan 0.000 0.441 83 T N -2.915 111.660 114.554 0.036 0.000 2.905 83 T HA 0.353 4.703 4.350 0.000 0.000 0.283 83 T C 1.058 175.795 174.700 0.062 0.000 1.031 83 T CA 0.047 62.169 62.100 0.038 0.000 1.002 83 T CB 1.679 70.561 68.868 0.024 0.000 1.200 83 T HN 0.621 nan 8.240 nan 0.000 0.560 84 S N -0.715 115.021 115.700 0.059 0.000 2.474 84 S HA -0.076 4.394 4.470 0.000 0.000 0.235 84 S C 1.652 176.303 174.600 0.084 0.000 0.997 84 S CA 0.838 59.085 58.200 0.078 0.000 0.949 84 S CB -0.755 62.485 63.200 0.067 0.000 0.766 84 S HN 0.672 nan 8.310 nan 0.000 0.517 85 E N 1.451 121.692 120.200 0.069 0.000 2.409 85 E HA -0.059 4.291 4.350 0.000 0.000 0.198 85 E C 1.072 177.740 176.600 0.114 0.000 1.024 85 E CA 0.998 57.442 56.400 0.072 0.000 0.861 85 E CB -0.557 29.168 29.700 0.041 0.000 0.788 85 E HN 0.745 nan 8.360 nan 0.000 0.521 86 D N 0.152 120.636 120.400 0.140 0.000 2.348 86 D HA 0.067 4.707 4.640 0.000 0.000 0.211 86 D C 0.261 176.733 176.300 0.287 0.000 0.998 86 D CA 0.187 54.328 54.000 0.234 0.000 0.873 86 D CB 0.142 41.048 40.800 0.178 0.000 0.925 86 D HN 0.129 nan 8.370 nan 0.000 0.524 87 S N 0.797 116.611 115.700 0.190 0.000 2.515 87 S HA 0.416 4.886 4.470 0.000 0.000 0.285 87 S C 0.295 174.958 174.600 0.106 0.000 1.265 87 S CA -0.209 58.092 58.200 0.168 0.000 1.079 87 S CB 0.854 64.136 63.200 0.137 0.000 0.877 87 S HN 0.350 nan 8.310 nan 0.000 0.493 88 A N 3.194 126.051 122.820 0.061 0.000 2.522 88 A HA 0.551 4.871 4.320 0.000 0.000 0.291 88 A C -1.103 176.348 177.584 -0.223 0.000 1.039 88 A CA -0.769 51.175 52.037 -0.156 0.000 0.643 88 A CB 0.490 19.255 19.000 -0.391 0.000 1.310 88 A HN 0.503 nan 8.150 nan 0.000 0.436 89 V N 0.968 120.714 119.914 -0.280 0.000 2.583 89 V HA 0.425 4.546 4.120 0.000 0.000 0.287 89 V C -0.986 174.803 176.094 -0.508 0.000 1.051 89 V CA 0.279 62.393 62.300 -0.310 0.000 1.010 89 V CB 0.540 32.158 31.823 -0.342 0.000 0.988 89 V HN 0.649 nan 8.190 nan 0.000 0.478 90 Y N 4.048 124.282 120.300 -0.110 0.000 2.341 90 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 90 Y C -0.397 175.517 175.900 0.022 0.000 0.965 90 Y CA -0.619 57.514 58.100 0.054 0.000 1.108 90 Y CB 1.393 39.958 38.460 0.175 0.000 1.180 90 Y HN 0.524 nan 8.280 nan 0.000 0.458 91 Y N 1.657 122.169 120.300 0.354 0.000 2.446 91 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 91 Y C 0.282 176.147 175.900 -0.059 0.000 1.055 91 Y CA -1.378 56.847 58.100 0.208 0.000 1.101 91 Y CB 1.229 39.896 38.460 0.345 0.000 1.221 91 Y HN 0.705 nan 8.280 nan 0.000 0.460 92 c N 0.958 119.404 118.600 -0.256 0.000 2.370 92 c HA 0.959 5.529 4.570 0.000 0.000 0.354 92 c C -0.491 173.329 174.090 -0.450 0.000 1.218 92 c CA -1.020 54.813 56.329 -0.826 0.000 2.154 92 c CB 0.139 41.903 42.510 -1.243 0.000 2.391 92 c HN 0.586 nan 8.230 nan 0.000 0.540 93 V N 3.130 122.743 119.914 -0.503 0.000 2.612 93 V HA 0.488 4.608 4.120 0.000 0.000 0.301 93 V C -0.029 175.901 176.094 -0.274 0.000 1.059 93 V CA -0.549 61.435 62.300 -0.525 0.000 0.886 93 V CB 1.212 32.440 31.823 -0.991 0.000 1.007 93 V HN 1.029 nan 8.190 nan 0.000 0.426 94 R N 2.396 122.774 120.500 -0.203 0.000 2.442 94 R HA 0.407 4.747 4.340 0.000 0.000 0.291 94 R C 0.703 176.983 176.300 -0.033 0.000 1.069 94 R CA 0.223 56.241 56.100 -0.136 0.000 1.022 94 R CB 0.986 31.124 30.300 -0.269 0.000 0.976 94 R HN 1.019 nan 8.270 nan 0.000 0.443 95 G N 2.731 111.575 108.800 0.073 0.000 2.770 95 G HA2 0.336 4.296 3.960 0.000 0.000 0.307 95 G HA3 0.336 4.296 3.960 0.000 0.000 0.307 95 G C 0.098 175.086 174.900 0.147 0.000 0.863 95 G CA -0.269 44.927 45.100 0.160 0.000 1.595 95 G HN 0.764 nan 8.290 nan 0.000 0.496 96 G N 0.247 109.111 108.800 0.107 0.000 2.890 96 G HA2 0.450 4.410 3.960 0.000 0.000 0.189 96 G HA3 0.450 4.410 3.960 0.000 0.000 0.189 96 G C 0.052 175.064 174.900 0.186 0.000 1.342 96 G CA -1.141 44.048 45.100 0.148 0.000 1.026 96 G HN 0.542 nan 8.290 nan 0.000 0.579 97 Y N -1.050 119.298 120.300 0.079 0.000 3.225 97 Y HA -0.178 4.372 4.550 0.000 0.000 0.211 97 Y C 1.810 177.725 175.900 0.024 0.000 1.223 97 Y CA 0.511 58.632 58.100 0.036 0.000 1.284 97 Y CB -1.836 36.619 38.460 -0.008 0.000 1.367 97 Y HN 0.811 nan 8.280 nan 0.000 0.566 98 R N 1.833 122.408 120.500 0.125 0.000 2.640 98 R HA 0.328 4.668 4.340 0.000 0.000 0.270 98 R C -1.873 174.451 176.300 0.040 0.000 1.024 98 R CA -0.414 55.710 56.100 0.039 0.000 1.085 98 R CB -0.746 29.521 30.300 -0.055 0.000 0.963 98 R HN 0.272 nan 8.270 nan 0.000 0.426 99 P HA 0.264 nan 4.420 nan 0.000 0.213 99 P C -1.024 176.275 177.300 -0.002 0.000 1.861 99 P CA -0.200 62.894 63.100 -0.010 0.000 1.076 99 P CB 0.111 31.798 31.700 -0.022 0.000 1.867 100 M N 2.082 121.637 119.600 -0.075 0.000 2.157 100 M HA 0.187 4.667 4.480 0.000 0.000 0.354 100 M C 0.682 176.974 176.300 -0.013 0.000 1.170 100 M CA -0.226 55.012 55.300 -0.104 0.000 1.060 100 M CB 1.623 34.053 32.600 -0.285 0.000 1.615 100 M HN 0.091 nan 8.290 nan 0.000 0.460 101 D N 1.594 121.971 120.400 -0.039 0.000 3.084 101 D HA 0.004 4.644 4.640 0.000 0.000 0.294 101 D C -0.310 175.902 176.300 -0.146 0.000 1.165 101 D CA 0.700 54.671 54.000 -0.048 0.000 1.008 101 D CB -0.035 40.720 40.800 -0.076 0.000 1.266 101 D HN 0.423 nan 8.370 nan 0.000 0.449 102 Y N -0.100 120.160 120.300 -0.068 0.000 2.341 102 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 102 Y C -0.441 175.437 175.900 -0.038 0.000 0.997 102 Y CA -0.961 57.130 58.100 -0.014 0.000 1.149 102 Y CB 0.919 39.304 38.460 -0.125 0.000 1.171 102 Y HN -0.087 nan 8.280 nan 0.000 0.494 103 W N 1.946 123.268 121.300 0.037 0.000 2.496 103 W HA 0.611 5.271 4.660 0.000 0.000 0.327 103 W C 0.585 177.136 176.519 0.053 0.000 1.086 103 W CA -0.864 56.478 57.345 -0.005 0.000 1.222 103 W CB 1.227 30.618 29.460 -0.116 0.000 1.304 103 W HN 0.672 nan 8.180 nan 0.000 0.547 104 G N 1.617 110.577 108.800 0.267 0.000 2.651 104 G HA2 0.117 4.077 3.960 0.000 0.000 0.260 104 G HA3 0.117 4.077 3.960 0.000 0.000 0.260 104 G C 0.762 175.883 174.900 0.368 0.000 1.216 104 G CA -0.390 44.850 45.100 0.232 0.000 0.913 104 G HN 0.561 nan 8.290 nan 0.000 0.535 105 Q N -0.269 119.688 119.800 0.261 0.000 2.378 105 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 105 Q C 0.896 177.049 176.000 0.255 0.000 0.954 105 Q CA 1.075 57.032 55.803 0.257 0.000 0.901 105 Q CB -0.358 28.462 28.738 0.137 0.000 0.981 105 Q HN 1.827 nan 8.270 nan 0.000 0.483 106 G N 0.211 109.119 108.800 0.180 0.000 2.692 106 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 106 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 106 G C -0.959 173.920 174.900 -0.035 0.000 1.243 106 G CA -0.218 44.801 45.100 -0.135 0.000 0.782 106 G HN 0.186 nan 8.290 nan 0.000 0.625 107 T N 1.265 115.825 114.554 0.011 0.000 2.791 107 T HA 0.595 4.945 4.350 0.000 0.000 0.288 107 T C 0.398 175.151 174.700 0.089 0.000 0.999 107 T CA 0.319 62.468 62.100 0.082 0.000 0.952 107 T CB 1.459 70.425 68.868 0.164 0.000 0.938 107 T HN 1.081 nan 8.240 nan 0.000 0.444 108 S N 3.321 119.050 115.700 0.048 0.000 2.465 108 S HA 0.464 4.934 4.470 0.000 0.000 0.279 108 S C -0.121 174.540 174.600 0.101 0.000 1.201 108 S CA -0.595 57.634 58.200 0.049 0.000 1.053 108 S CB 0.042 63.244 63.200 0.002 0.000 0.953 108 S HN 0.477 nan 8.310 nan 0.000 0.488 109 V N 5.637 125.656 119.914 0.175 0.000 2.398 109 V HA 0.450 4.570 4.120 0.000 0.000 0.286 109 V C 0.146 176.329 176.094 0.148 0.000 1.026 109 V CA -0.605 61.800 62.300 0.176 0.000 0.868 109 V CB 1.806 33.783 31.823 0.256 0.000 0.982 109 V HN 0.885 nan 8.190 nan 0.000 0.443 110 T N 4.446 119.069 114.554 0.114 0.000 2.791 110 T HA 0.450 4.800 4.350 0.000 0.000 0.288 110 T C -0.338 174.454 174.700 0.154 0.000 0.999 110 T CA -0.322 61.855 62.100 0.128 0.000 0.952 110 T CB 1.372 70.286 68.868 0.076 0.000 0.938 110 T HN 0.334 nan 8.240 nan 0.000 0.444 111 V N 3.590 123.599 119.914 0.160 0.000 2.318 111 V HA 0.731 4.851 4.120 0.000 0.000 0.271 111 V C 0.182 176.368 176.094 0.153 0.000 1.030 111 V CA -0.281 62.102 62.300 0.137 0.000 0.844 111 V CB 0.866 32.754 31.823 0.108 0.000 1.015 111 V HN 0.911 nan 8.190 nan 0.000 0.460 112 S N 2.700 118.497 115.700 0.161 0.000 2.552 112 S HA 0.348 4.818 4.470 0.000 0.000 0.272 112 S C 0.731 175.380 174.600 0.082 0.000 1.150 112 S CA 0.139 58.417 58.200 0.131 0.000 0.849 112 S CB 2.109 65.456 63.200 0.244 0.000 1.113 112 S HN 0.897 nan 8.310 nan 0.000 0.458 113 S N 2.062 117.764 115.700 0.004 0.000 2.528 113 S HA 0.412 4.882 4.470 0.000 0.000 0.219 113 S C 0.884 175.445 174.600 -0.064 0.000 0.985 113 S CA 0.345 58.536 58.200 -0.014 0.000 0.914 113 S CB -0.271 62.913 63.200 -0.027 0.000 0.776 113 S HN 1.200 nan 8.310 nan 0.000 0.526 114 A N 1.709 124.414 122.820 -0.191 0.000 2.462 114 A HA 0.566 4.886 4.320 0.000 0.000 0.243 114 A C 0.477 177.965 177.584 -0.160 0.000 1.076 114 A CA 0.073 51.884 52.037 -0.376 0.000 0.773 114 A CB -0.166 18.241 19.000 -0.989 0.000 1.010 114 A HN 0.814 nan 8.150 nan 0.000 0.493 115 K N 1.346 121.711 120.400 -0.058 0.000 2.098 115 K HA 0.591 4.911 4.320 0.000 0.000 0.258 115 K C 0.295 177.058 176.600 0.271 0.000 0.973 115 K CA -0.144 56.211 56.287 0.114 0.000 0.898 115 K CB 0.176 32.715 32.500 0.064 0.000 1.057 115 K HN 0.826 nan 8.250 nan 0.000 0.447 116 T N 2.629 117.356 114.554 0.288 0.000 2.866 116 T HA 0.248 4.598 4.350 0.000 0.000 0.293 116 T C -0.145 174.716 174.700 0.269 0.000 1.005 116 T CA 0.617 62.898 62.100 0.302 0.000 1.162 116 T CB -0.112 68.855 68.868 0.165 0.000 0.968 116 T HN 0.594 nan 8.240 nan 0.000 0.530 117 T N 6.655 121.431 114.554 0.371 0.000 3.011 117 T HA 0.432 4.782 4.350 0.000 0.000 0.303 117 T C -2.625 172.299 174.700 0.372 0.000 0.997 117 T CA -1.143 61.136 62.100 0.297 0.000 1.007 117 T CB 2.030 71.050 68.868 0.254 0.000 1.017 117 T HN 0.304 nan 8.240 nan 0.000 0.443 118 P HA 0.357 nan 4.420 nan 0.000 0.276 118 P C -2.771 174.615 177.300 0.144 0.000 1.244 118 P CA -1.778 61.495 63.100 0.288 0.000 0.801 118 P CB -0.079 31.721 31.700 0.166 0.000 1.006 119 P HA 0.145 nan 4.420 nan 0.000 0.281 119 P C -0.481 176.775 177.300 -0.074 0.000 1.249 119 P CA -0.172 62.921 63.100 -0.012 0.000 0.810 119 P CB 0.606 32.200 31.700 -0.177 0.000 1.008 120 S N 0.592 116.214 115.700 -0.129 0.000 2.537 120 S HA 0.350 4.820 4.470 0.000 0.000 0.275 120 S C 0.040 174.305 174.600 -0.558 0.000 1.272 120 S CA -0.517 57.465 58.200 -0.363 0.000 1.050 120 S CB 0.511 63.455 63.200 -0.427 0.000 0.961 120 S HN 0.216 nan 8.310 nan 0.000 0.496 121 V N 4.294 123.865 119.914 -0.571 0.000 2.409 121 V HA 0.412 4.532 4.120 0.000 0.000 0.291 121 V C -1.277 174.589 176.094 -0.380 0.000 1.020 121 V CA -0.638 61.425 62.300 -0.394 0.000 0.848 121 V CB 0.622 32.317 31.823 -0.213 0.000 0.990 121 V HN 0.861 nan 8.190 nan 0.000 0.430 122 Y N 6.090 126.405 120.300 0.024 0.000 2.350 122 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 122 Y C -2.211 173.720 175.900 0.051 0.000 0.961 122 Y CA -2.727 55.396 58.100 0.038 0.000 1.100 122 Y CB 2.651 41.137 38.460 0.043 0.000 1.179 122 Y HN 0.440 nan 8.280 nan 0.000 0.454 123 P HA 0.229 nan 4.420 nan 0.000 0.278 123 P C -1.014 176.387 177.300 0.169 0.000 1.238 123 P CA -0.289 62.918 63.100 0.179 0.000 0.794 123 P CB 1.614 33.413 31.700 0.165 0.000 0.955 124 L N 1.868 123.184 121.223 0.154 0.000 2.366 124 L HA 0.598 4.938 4.340 0.000 0.000 0.266 124 L C 0.405 177.306 176.870 0.051 0.000 1.010 124 L CA -0.744 54.157 54.840 0.103 0.000 0.879 124 L CB 1.279 43.397 42.059 0.099 0.000 1.228 124 L HN 0.347 nan 8.230 nan 0.000 0.439 125 A N 4.292 127.156 122.820 0.073 0.000 2.295 125 A HA 0.908 5.228 4.320 0.000 0.000 0.318 125 A C -2.217 175.403 177.584 0.060 0.000 1.134 125 A CA -1.378 50.702 52.037 0.072 0.000 0.827 125 A CB 0.409 19.549 19.000 0.233 0.000 1.136 125 A HN 0.404 nan 8.150 nan 0.000 0.493 135 M N 2.274 121.878 119.600 0.006 0.000 2.578 135 M HA 0.774 5.254 4.480 0.000 0.000 0.321 135 M C -0.711 175.585 176.300 -0.007 0.000 1.182 135 M CA -0.904 54.393 55.300 -0.006 0.000 0.965 135 M CB 1.685 34.272 32.600 -0.021 0.000 1.694 135 M HN 0.257 nan 8.290 nan 0.000 0.461 136 V N 1.167 121.064 119.914 -0.027 0.000 2.735 136 V HA 0.698 4.818 4.120 0.000 0.000 0.310 136 V C -0.864 175.141 176.094 -0.148 0.000 1.061 136 V CA -0.163 62.104 62.300 -0.055 0.000 0.913 136 V CB 2.409 34.234 31.823 0.003 0.000 1.005 136 V HN 0.946 nan 8.190 nan 0.000 0.428 137 T N 7.694 122.150 114.554 -0.163 0.000 2.779 137 T HA 0.656 5.006 4.350 0.000 0.000 0.280 137 T C -0.467 174.063 174.700 -0.284 0.000 0.987 137 T CA -0.182 61.794 62.100 -0.206 0.000 0.966 137 T CB 0.954 69.757 68.868 -0.108 0.000 0.933 137 T HN 0.543 nan 8.240 nan 0.000 0.442 138 L N 1.692 122.677 121.223 -0.397 0.000 2.286 138 L HA 0.981 5.321 4.340 0.000 0.000 0.265 138 L C 0.685 177.416 176.870 -0.232 0.000 1.012 138 L CA -1.012 53.592 54.840 -0.393 0.000 0.818 138 L CB 1.908 43.605 42.059 -0.603 0.000 1.337 138 L HN 0.782 nan 8.230 nan 0.000 0.438 139 G N -1.109 107.695 108.800 0.006 0.000 2.687 139 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 139 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 139 G C -2.300 172.863 174.900 0.439 0.000 1.420 139 G CA -0.377 44.875 45.100 0.253 0.000 0.796 139 G HN 0.631 nan 8.290 nan 0.000 0.485 140 c N 0.135 118.977 118.600 0.404 0.000 2.551 140 c HA 0.705 5.275 4.570 0.000 0.000 0.332 140 c C -1.072 173.124 174.090 0.177 0.000 1.139 140 c CA -0.701 55.761 56.329 0.222 0.000 1.328 140 c CB 0.382 42.911 42.510 0.033 0.000 1.903 140 c HN 0.825 nan 8.230 nan 0.000 0.459 141 L N 6.796 128.117 121.223 0.165 0.000 2.272 141 L HA 0.724 5.064 4.340 0.000 0.000 0.289 141 L C -0.652 176.283 176.870 0.109 0.000 1.032 141 L CA 0.127 55.072 54.840 0.175 0.000 0.810 141 L CB 1.501 43.705 42.059 0.242 0.000 1.205 141 L HN 0.505 nan 8.230 nan 0.000 0.422 142 V N 5.860 125.831 119.914 0.095 0.000 2.275 142 V HA 0.430 4.550 4.120 0.000 0.000 0.272 142 V C -0.036 176.159 176.094 0.168 0.000 1.028 142 V CA -0.640 61.682 62.300 0.036 0.000 0.810 142 V CB 0.731 32.534 31.823 -0.034 0.000 1.043 142 V HN 0.752 nan 8.190 nan 0.000 0.453 143 K N 3.022 123.491 120.400 0.116 0.000 2.270 143 K HA 0.653 4.973 4.320 0.000 0.000 0.255 143 K C 0.674 177.375 176.600 0.167 0.000 0.936 143 K CA 0.161 56.555 56.287 0.178 0.000 0.809 143 K CB 1.670 34.307 32.500 0.229 0.000 1.131 143 K HN 0.846 nan 8.250 nan 0.000 0.427 144 G N 3.256 112.145 108.800 0.148 0.000 2.248 144 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 144 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 144 G C -0.830 174.157 174.900 0.146 0.000 1.082 144 G CA 0.750 45.909 45.100 0.099 0.000 0.863 144 G HN 0.656 nan 8.290 nan 0.000 0.495 145 Y N -1.888 118.454 120.300 0.069 0.000 2.528 145 Y HA 0.897 5.447 4.550 0.000 0.000 0.335 145 Y C -0.545 175.515 175.900 0.267 0.000 1.093 145 Y CA -3.152 54.971 58.100 0.038 0.000 1.134 145 Y CB 1.551 39.843 38.460 -0.281 0.000 1.253 145 Y HN 0.411 nan 8.280 nan 0.000 0.478 146 F N 3.151 123.246 119.950 0.241 0.000 2.650 146 F HA 0.601 5.128 4.527 0.000 0.000 0.310 146 F C -2.853 173.205 175.800 0.431 0.000 1.112 146 F CA -2.246 55.925 58.000 0.285 0.000 0.986 146 F CB 2.313 41.401 39.000 0.146 0.000 1.285 146 F HN 0.461 nan 8.300 nan 0.000 0.440 147 P HA 0.159 nan 4.420 nan 0.000 0.302 147 P C -0.810 176.420 177.300 -0.118 0.000 1.307 147 P CA -0.184 62.408 63.100 -0.846 0.000 0.754 147 P CB 0.818 32.088 31.700 -0.717 0.000 1.298 148 E N 0.126 120.146 120.200 -0.300 0.000 2.408 148 E HA 0.171 4.521 4.350 0.000 0.000 0.259 148 E C -1.705 174.871 176.600 -0.040 0.000 1.110 148 E CA -0.740 55.556 56.400 -0.174 0.000 0.929 148 E CB -0.374 29.082 29.700 -0.406 0.000 0.971 148 E HN 0.438 nan 8.360 nan 0.000 0.438 149 P HA 0.292 nan 4.420 nan 0.000 0.288 149 P C -0.827 176.473 177.300 -0.000 0.000 1.297 149 P CA -0.615 62.487 63.100 0.003 0.000 0.864 149 P CB 1.165 32.846 31.700 -0.032 0.000 1.237 150 V N -2.965 116.855 119.914 -0.156 0.000 2.881 150 V HA 0.873 4.993 4.120 0.000 0.000 0.316 150 V C -0.182 175.826 176.094 -0.143 0.000 1.070 150 V CA -0.621 61.531 62.300 -0.248 0.000 0.976 150 V CB 1.129 32.607 31.823 -0.576 0.000 1.038 150 V HN 0.796 nan 8.190 nan 0.000 0.446 151 T N 0.243 114.722 114.554 -0.125 0.000 2.888 151 T HA 0.814 5.164 4.350 0.000 0.000 0.284 151 T C -0.659 173.962 174.700 -0.132 0.000 1.017 151 T CA -0.711 61.329 62.100 -0.099 0.000 1.022 151 T CB 1.560 70.385 68.868 -0.072 0.000 1.013 151 T HN 0.960 nan 8.240 nan 0.000 0.465 152 V N 3.008 122.850 119.914 -0.120 0.000 2.531 152 V HA 0.720 4.840 4.120 0.000 0.000 0.301 152 V C 0.398 176.387 176.094 -0.176 0.000 1.034 152 V CA -0.709 61.477 62.300 -0.190 0.000 0.865 152 V CB 1.510 33.238 31.823 -0.159 0.000 0.995 152 V HN 1.314 nan 8.190 nan 0.000 0.424 153 T N 0.138 114.533 114.554 -0.265 0.000 2.926 153 T HA 0.766 5.116 4.350 0.000 0.000 0.289 153 T C -1.380 173.088 174.700 -0.387 0.000 1.054 153 T CA -0.739 61.256 62.100 -0.175 0.000 1.015 153 T CB 2.000 70.820 68.868 -0.079 0.000 1.167 153 T HN 0.450 nan 8.240 nan 0.000 0.526 154 W N 0.705 121.991 121.300 -0.023 0.000 2.600 154 W HA 0.526 5.186 4.660 0.000 0.000 0.325 154 W C -0.065 176.449 176.519 -0.009 0.000 1.034 154 W CA -0.504 56.830 57.345 -0.018 0.000 1.226 154 W CB 1.022 30.465 29.460 -0.029 0.000 1.379 154 W HN 0.797 nan 8.180 nan 0.000 0.466 155 N N 1.788 120.610 118.700 0.204 0.000 2.716 155 N HA -0.244 4.496 4.740 0.000 0.000 0.250 155 N C 0.182 175.735 175.510 0.072 0.000 1.033 155 N CA 1.718 54.844 53.050 0.127 0.000 0.727 155 N CB -1.644 36.928 38.487 0.143 0.000 0.950 155 N HN 0.518 nan 8.380 nan 0.000 0.541 156 S N -2.840 112.881 115.700 0.034 0.000 3.581 156 S HA -0.133 4.337 4.470 0.000 0.000 0.354 156 S C 1.393 176.007 174.600 0.025 0.000 1.059 156 S CA 1.791 59.997 58.200 0.011 0.000 1.060 156 S CB -1.572 61.632 63.200 0.007 0.000 0.908 156 S HN 1.579 nan 8.310 nan 0.000 0.475 157 G N -0.825 108.004 108.800 0.048 0.000 2.213 157 G HA2 -0.325 3.635 3.960 0.000 0.000 0.236 157 G HA3 -0.325 3.635 3.960 0.000 0.000 0.236 157 G C 0.850 175.781 174.900 0.052 0.000 0.991 157 G CA 0.604 45.733 45.100 0.049 0.000 0.629 157 G HN 0.825 nan 8.290 nan 0.000 0.517 158 S N -0.354 115.381 115.700 0.058 0.000 2.423 158 S HA 0.196 4.666 4.470 0.000 0.000 0.231 158 S C 1.054 175.686 174.600 0.053 0.000 1.014 158 S CA 0.552 58.781 58.200 0.050 0.000 0.965 158 S CB -0.008 63.224 63.200 0.052 0.000 0.785 158 S HN 0.450 nan 8.310 nan 0.000 0.495 159 L N 2.208 123.481 121.223 0.083 0.000 2.272 159 L HA 0.274 4.614 4.340 0.000 0.000 0.284 159 L C 0.735 177.643 176.870 0.063 0.000 1.045 159 L CA -0.336 54.541 54.840 0.062 0.000 0.842 159 L CB 1.122 43.233 42.059 0.088 0.000 1.224 159 L HN 0.232 nan 8.230 nan 0.000 0.430 160 S N -1.043 114.666 115.700 0.015 0.000 2.575 160 S HA 0.090 4.560 4.470 0.000 0.000 0.230 160 S C 0.729 175.304 174.600 -0.041 0.000 1.062 160 S CA -0.210 57.994 58.200 0.007 0.000 0.913 160 S CB 0.404 63.608 63.200 0.007 0.000 0.837 160 S HN 0.519 nan 8.310 nan 0.000 0.487 161 S N 0.759 116.422 115.700 -0.062 0.000 2.632 161 S HA 0.629 5.099 4.470 0.000 0.000 0.271 161 S C 1.153 175.661 174.600 -0.154 0.000 1.260 161 S CA 0.076 58.218 58.200 -0.095 0.000 1.010 161 S CB 0.583 63.740 63.200 -0.072 0.000 0.965 161 S HN 1.556 nan 8.310 nan 0.000 0.534 162 G N -0.013 108.668 108.800 -0.198 0.000 2.179 162 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 162 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 162 G C -0.089 174.581 174.900 -0.383 0.000 1.010 162 G CA 0.160 45.098 45.100 -0.269 0.000 0.736 162 G HN 1.053 nan 8.290 nan 0.000 0.513 163 V N 1.525 121.209 119.914 -0.383 0.000 2.532 163 V HA 0.648 4.768 4.120 0.000 0.000 0.295 163 V C 0.010 175.823 176.094 -0.469 0.000 1.041 163 V CA -0.854 61.247 62.300 -0.332 0.000 0.926 163 V CB 1.722 33.479 31.823 -0.109 0.000 0.992 163 V HN 0.370 nan 8.190 nan 0.000 0.457 164 H N 1.757 120.754 119.070 -0.120 0.000 2.744 164 H HA 0.431 4.987 4.556 0.000 0.000 0.339 164 H C -0.653 174.479 175.328 -0.327 0.000 1.004 164 H CA -0.418 55.444 56.048 -0.310 0.000 1.257 164 H CB 2.115 31.599 29.762 -0.463 0.000 1.552 164 H HN 0.537 nan 8.280 nan 0.000 0.522 165 T N 4.837 119.278 114.554 -0.189 0.000 2.772 165 T HA 0.338 4.688 4.350 0.000 0.000 0.288 165 T C 0.040 174.634 174.700 -0.177 0.000 0.994 165 T CA -0.492 61.567 62.100 -0.068 0.000 0.951 165 T CB 0.129 69.014 68.868 0.030 0.000 0.933 165 T HN 0.176 nan 8.240 nan 0.000 0.447 166 F N 3.995 124.010 119.950 0.108 0.000 2.384 166 F HA 0.403 4.930 4.527 0.000 0.000 0.338 166 F C -1.728 174.117 175.800 0.076 0.000 1.103 166 F CA -2.496 55.553 58.000 0.081 0.000 1.157 166 F CB 0.341 39.386 39.000 0.074 0.000 1.167 166 F HN 0.329 nan 8.300 nan 0.000 0.529 167 P HA 0.065 nan 4.420 nan 0.000 0.265 167 P C -0.749 176.657 177.300 0.177 0.000 1.187 167 P CA -0.157 63.030 63.100 0.145 0.000 0.766 167 P CB 0.392 32.162 31.700 0.117 0.000 0.820 168 A N 2.997 125.908 122.820 0.152 0.000 2.445 168 A HA 0.413 4.733 4.320 0.000 0.000 0.242 168 A C 0.216 177.940 177.584 0.234 0.000 1.075 168 A CA -0.146 52.012 52.037 0.202 0.000 0.777 168 A CB -0.181 18.906 19.000 0.145 0.000 1.013 168 A HN 0.472 nan 8.150 nan 0.000 0.493 169 V N 0.710 120.759 119.914 0.226 0.000 2.628 169 V HA 0.643 4.763 4.120 0.000 0.000 0.306 169 V C -0.264 175.885 176.094 0.092 0.000 1.045 169 V CA -0.970 61.428 62.300 0.164 0.000 0.905 169 V CB 1.419 33.294 31.823 0.088 0.000 0.997 169 V HN 0.840 nan 8.190 nan 0.000 0.436 170 L N 3.817 125.029 121.223 -0.019 0.000 2.356 170 L HA 0.391 4.731 4.340 0.000 0.000 0.282 170 L C 0.585 177.351 176.870 -0.173 0.000 1.132 170 L CA 0.513 55.183 54.840 -0.284 0.000 0.923 170 L CB 0.299 42.161 42.059 -0.329 0.000 1.278 170 L HN 0.978 nan 8.230 nan 0.000 0.436 171 Q N 4.660 124.369 119.800 -0.151 0.000 2.835 171 Q HA 0.463 4.803 4.340 0.000 0.000 0.235 171 Q C 0.355 176.287 176.000 -0.113 0.000 1.313 171 Q CA 0.518 56.266 55.803 -0.091 0.000 1.053 171 Q CB -0.146 28.565 28.738 -0.044 0.000 1.443 171 Q HN 0.941 nan 8.270 nan 0.000 0.576 172 S N 1.689 117.314 115.700 -0.125 0.000 3.688 172 S HA -0.107 4.363 4.470 0.000 0.000 0.561 172 S C 0.617 175.121 174.600 -0.160 0.000 0.708 172 S CA 1.304 59.432 58.200 -0.119 0.000 1.405 172 S CB -2.590 60.562 63.200 -0.079 0.000 0.887 172 S HN 1.342 nan 8.310 nan 0.000 0.801 173 D N -1.456 118.812 120.400 -0.219 0.000 2.758 173 D HA -0.113 4.527 4.640 0.000 0.000 0.191 173 D C 0.405 176.483 176.300 -0.370 0.000 1.036 173 D CA 1.996 55.806 54.000 -0.317 0.000 1.030 173 D CB -1.867 38.773 40.800 -0.267 0.000 1.109 173 D HN 2.001 nan 8.370 nan 0.000 0.430 174 L N -2.255 118.802 121.223 -0.277 0.000 2.350 174 L HA 0.810 5.150 4.340 0.000 0.000 0.260 174 L C -0.446 176.215 176.870 -0.348 0.000 1.015 174 L CA -1.364 53.353 54.840 -0.203 0.000 0.821 174 L CB 2.023 44.030 42.059 -0.087 0.000 1.370 174 L HN 0.188 nan 8.230 nan 0.000 0.416 175 Y N -0.308 119.808 120.300 -0.307 0.000 2.361 175 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 175 Y C 0.140 175.794 175.900 -0.411 0.000 1.101 175 Y CA -0.351 57.450 58.100 -0.498 0.000 1.137 175 Y CB 2.226 40.065 38.460 -1.035 0.000 1.207 175 Y HN 0.384 nan 8.280 nan 0.000 0.463 176 T N 4.869 119.450 114.554 0.045 0.000 2.886 176 T HA 0.637 4.987 4.350 0.000 0.000 0.292 176 T C -1.504 173.333 174.700 0.228 0.000 1.012 176 T CA -0.686 61.508 62.100 0.158 0.000 0.982 176 T CB 1.123 70.055 68.868 0.107 0.000 1.018 176 T HN 0.580 nan 8.240 nan 0.000 0.451 177 L N 2.241 123.633 121.223 0.282 0.000 2.424 177 L HA 0.891 5.231 4.340 0.000 0.000 0.258 177 L C -0.871 176.127 176.870 0.214 0.000 0.995 177 L CA -0.520 54.472 54.840 0.255 0.000 0.821 177 L CB 2.123 44.357 42.059 0.291 0.000 1.383 177 L HN 0.778 nan 8.230 nan 0.000 0.410 178 S N 1.473 117.320 115.700 0.245 0.000 2.599 178 S HA 0.799 5.269 4.470 0.000 0.000 0.294 178 S C -0.817 174.034 174.600 0.418 0.000 1.094 178 S CA -0.667 57.690 58.200 0.261 0.000 0.931 178 S CB 1.807 65.104 63.200 0.162 0.000 1.093 178 S HN 0.728 nan 8.310 nan 0.000 0.488 179 S N 0.875 116.817 115.700 0.403 0.000 2.571 179 S HA 0.721 5.191 4.470 0.000 0.000 0.284 179 S C -0.687 174.219 174.600 0.509 0.000 1.128 179 S CA -0.507 57.980 58.200 0.477 0.000 0.970 179 S CB 1.129 64.598 63.200 0.449 0.000 1.039 179 S HN 1.282 nan 8.310 nan 0.000 0.485 180 S N 3.005 118.940 115.700 0.392 0.000 2.537 180 S HA 0.854 5.324 4.470 0.000 0.000 0.301 180 S C -0.710 173.770 174.600 -0.200 0.000 1.092 180 S CA -0.693 57.591 58.200 0.139 0.000 1.048 180 S CB 1.585 64.915 63.200 0.217 0.000 1.053 180 S HN 0.973 nan 8.310 nan 0.000 0.501 181 V N 1.654 121.219 119.914 -0.582 0.000 2.789 181 V HA 0.740 4.860 4.120 0.000 0.000 0.311 181 V C -1.045 174.748 176.094 -0.502 0.000 1.073 181 V CA -0.162 61.688 62.300 -0.751 0.000 0.921 181 V CB 2.337 33.266 31.823 -1.490 0.000 1.009 181 V HN 1.137 nan 8.190 nan 0.000 0.426 182 T N 5.895 120.235 114.554 -0.355 0.000 2.812 182 T HA 0.689 5.039 4.350 0.000 0.000 0.282 182 T C -0.640 173.939 174.700 -0.202 0.000 0.990 182 T CA -0.305 61.653 62.100 -0.238 0.000 0.960 182 T CB 1.290 70.069 68.868 -0.148 0.000 0.948 182 T HN 1.118 nan 8.240 nan 0.000 0.438 183 V N 1.488 121.303 119.914 -0.165 0.000 3.040 183 V HA 0.810 4.930 4.120 0.000 0.000 0.312 183 V C -3.089 172.983 176.094 -0.037 0.000 1.115 183 V CA -3.426 58.814 62.300 -0.099 0.000 0.998 183 V CB 1.694 33.462 31.823 -0.092 0.000 1.042 183 V HN 0.467 nan 8.190 nan 0.000 0.433 184 P HA 0.117 nan 4.420 nan 0.000 0.265 184 P C 0.970 178.301 177.300 0.052 0.000 1.193 184 P CA 0.536 63.646 63.100 0.016 0.000 0.765 184 P CB 0.920 32.630 31.700 0.017 0.000 0.823 185 S N 2.098 117.831 115.700 0.055 0.000 2.399 185 S HA -0.135 4.335 4.470 0.000 0.000 0.231 185 S C 1.616 176.275 174.600 0.099 0.000 1.022 185 S CA 1.777 60.032 58.200 0.093 0.000 0.983 185 S CB -0.636 62.606 63.200 0.069 0.000 0.803 185 S HN 0.419 nan 8.310 nan 0.000 0.480 186 S N 0.628 116.366 115.700 0.063 0.000 2.555 186 S HA -0.021 4.449 4.470 0.000 0.000 0.230 186 S C 1.753 176.386 174.600 0.055 0.000 0.978 186 S CA 1.135 59.363 58.200 0.047 0.000 0.934 186 S CB -0.237 62.980 63.200 0.029 0.000 0.766 186 S HN 0.904 nan 8.310 nan 0.000 0.533 187 T N -3.039 111.567 114.554 0.088 0.000 3.044 187 T HA 0.150 4.500 4.350 0.000 0.000 0.250 187 T C -0.143 174.663 174.700 0.176 0.000 1.081 187 T CA -0.388 61.774 62.100 0.102 0.000 1.040 187 T CB -0.039 68.886 68.868 0.094 0.000 0.962 187 T HN 0.430 nan 8.240 nan 0.000 0.506 188 W N 2.667 123.964 121.300 -0.005 0.000 2.839 188 W HA 0.561 5.221 4.660 0.000 0.000 0.334 188 W C -2.530 173.991 176.519 0.004 0.000 1.064 188 W CA -2.243 55.103 57.345 0.001 0.000 1.236 188 W CB 2.268 31.724 29.460 -0.006 0.000 1.405 188 W HN -0.184 nan 8.180 nan 0.000 0.478 189 P HA 0.025 nan 4.420 nan 0.000 0.261 189 P C 1.054 178.064 177.300 -0.483 0.000 1.352 189 P CA 0.584 62.912 63.100 -1.286 0.000 0.891 189 P CB 0.353 31.214 31.700 -1.398 0.000 1.383 190 S N -0.242 115.320 115.700 -0.231 0.000 2.368 190 S HA -0.107 4.363 4.470 0.000 0.000 0.225 190 S C 0.774 175.343 174.600 -0.052 0.000 1.030 190 S CA 0.637 58.768 58.200 -0.114 0.000 0.999 190 S CB -0.810 62.355 63.200 -0.059 0.000 0.844 190 S HN 0.245 nan 8.310 nan 0.000 0.459 191 E N 2.428 122.632 120.200 0.007 0.000 2.197 191 E HA 0.372 4.722 4.350 0.000 0.000 0.281 191 E C -0.225 176.455 176.600 0.134 0.000 0.995 191 E CA -0.365 56.074 56.400 0.064 0.000 0.808 191 E CB 1.359 31.110 29.700 0.085 0.000 1.093 191 E HN 0.503 nan 8.360 nan 0.000 0.394 192 T N -0.692 113.936 114.554 0.124 0.000 2.930 192 T HA 0.260 4.610 4.350 0.000 0.000 0.306 192 T C 0.074 174.930 174.700 0.260 0.000 1.045 192 T CA -0.735 61.478 62.100 0.188 0.000 1.134 192 T CB 0.566 69.509 68.868 0.125 0.000 0.961 192 T HN 0.110 nan 8.240 nan 0.000 0.545 193 V N 3.504 123.634 119.914 0.360 0.000 2.487 193 V HA 0.556 4.676 4.120 0.000 0.000 0.298 193 V C 0.096 176.390 176.094 0.334 0.000 1.028 193 V CA -0.731 61.763 62.300 0.323 0.000 0.860 193 V CB 1.992 33.949 31.823 0.224 0.000 0.991 193 V HN 1.172 nan 8.190 nan 0.000 0.427 194 T N 3.556 118.292 114.554 0.303 0.000 2.848 194 T HA 0.379 4.729 4.350 0.000 0.000 0.285 194 T C -0.208 174.493 174.700 0.002 0.000 0.995 194 T CA -0.433 61.764 62.100 0.161 0.000 0.970 194 T CB 1.178 70.096 68.868 0.084 0.000 0.976 194 T HN 0.958 nan 8.240 nan 0.000 0.441 195 c N 3.051 121.462 118.600 -0.314 0.000 2.388 195 c HA 0.735 5.305 4.570 0.000 0.000 0.362 195 c C -0.010 173.816 174.090 -0.441 0.000 1.266 195 c CA -1.171 54.654 56.329 -0.840 0.000 2.028 195 c CB -1.060 40.702 42.510 -1.247 0.000 2.440 195 c HN 0.891 nan 8.230 nan 0.000 0.547 196 N N 1.575 120.017 118.700 -0.429 0.000 2.443 196 N HA 0.590 5.330 4.740 0.000 0.000 0.269 196 N C -1.201 174.153 175.510 -0.259 0.000 0.985 196 N CA -0.500 52.397 53.050 -0.255 0.000 0.921 196 N CB 1.835 40.219 38.487 -0.171 0.000 1.195 196 N HN 0.630 nan 8.380 nan 0.000 0.492 197 V N 1.167 120.954 119.914 -0.211 0.000 2.448 197 V HA 0.788 4.908 4.120 0.000 0.000 0.295 197 V C -0.207 175.801 176.094 -0.143 0.000 1.025 197 V CA -0.822 61.358 62.300 -0.199 0.000 0.859 197 V CB 1.263 32.957 31.823 -0.215 0.000 0.988 197 V HN 0.791 nan 8.190 nan 0.000 0.431 198 A N 3.230 125.974 122.820 -0.126 0.000 2.318 198 A HA 0.676 4.996 4.320 0.000 0.000 0.324 198 A C -0.487 177.069 177.584 -0.046 0.000 1.170 198 A CA -0.472 51.518 52.037 -0.078 0.000 0.810 198 A CB 0.552 19.510 19.000 -0.069 0.000 1.198 198 A HN 1.018 nan 8.150 nan 0.000 0.484 199 H N 4.587 123.570 119.070 -0.145 0.000 2.675 199 H HA 0.284 4.840 4.556 0.000 0.000 0.258 199 H C -2.162 173.118 175.328 -0.081 0.000 1.271 199 H CA -2.121 53.839 56.048 -0.146 0.000 1.462 199 H CB 1.376 31.045 29.762 -0.154 0.000 1.467 199 H HN 0.410 nan 8.280 nan 0.000 0.501 200 P HA -0.173 nan 4.420 nan 0.000 0.216 200 P C 1.429 178.582 177.300 -0.245 0.000 1.150 200 P CA 1.649 64.662 63.100 -0.145 0.000 0.843 200 P CB 0.173 31.826 31.700 -0.080 0.000 0.787 201 A N 0.079 122.665 122.820 -0.391 0.000 1.972 201 A HA -0.158 4.162 4.320 0.000 0.000 0.219 201 A C 2.190 179.566 177.584 -0.346 0.000 1.169 201 A CA 2.208 54.044 52.037 -0.334 0.000 0.635 201 A CB -1.330 17.515 19.000 -0.259 0.000 0.810 201 A HN 0.380 nan 8.150 nan 0.000 0.446 202 S N -2.225 113.141 115.700 -0.557 0.000 2.540 202 S HA 0.253 4.723 4.470 0.000 0.000 0.218 202 S C 0.560 175.081 174.600 -0.133 0.000 0.977 202 S CA 0.744 58.801 58.200 -0.239 0.000 0.918 202 S CB -0.348 62.795 63.200 -0.095 0.000 0.806 202 S HN 0.721 nan 8.310 nan 0.000 0.496 203 S N 1.016 116.626 115.700 -0.151 0.000 3.706 203 S HA -0.119 4.351 4.470 0.000 0.000 0.363 203 S C -0.086 174.483 174.600 -0.051 0.000 0.999 203 S CA 0.954 59.104 58.200 -0.082 0.000 1.143 203 S CB -2.161 61.005 63.200 -0.057 0.000 0.902 203 S HN 0.796 nan 8.310 nan 0.000 0.476 204 T N 1.920 116.447 114.554 -0.045 0.000 2.841 204 T HA 0.561 4.911 4.350 0.000 0.000 0.283 204 T C -0.203 174.484 174.700 -0.021 0.000 1.000 204 T CA -0.746 61.345 62.100 -0.014 0.000 0.977 204 T CB 1.685 70.570 68.868 0.027 0.000 0.979 204 T HN 0.217 nan 8.240 nan 0.000 0.446 205 K N 1.680 122.062 120.400 -0.031 0.000 2.378 205 K HA 0.776 5.096 4.320 0.000 0.000 0.252 205 K C -1.428 175.141 176.600 -0.051 0.000 0.931 205 K CA -0.916 55.343 56.287 -0.047 0.000 0.794 205 K CB 2.602 35.074 32.500 -0.047 0.000 1.181 205 K HN 0.272 nan 8.250 nan 0.000 0.425 206 V N 2.169 122.039 119.914 -0.073 0.000 2.638 206 V HA 0.276 4.396 4.120 0.000 0.000 0.306 206 V C -1.180 174.858 176.094 -0.092 0.000 1.052 206 V CA -0.973 61.282 62.300 -0.075 0.000 0.885 206 V CB 2.051 33.819 31.823 -0.092 0.000 0.999 206 V HN 0.742 nan 8.190 nan 0.000 0.424 207 D N 4.284 124.642 120.400 -0.070 0.000 2.308 207 D HA 0.472 5.112 4.640 0.000 0.000 0.242 207 D C -0.612 175.658 176.300 -0.050 0.000 1.059 207 D CA -0.574 53.383 54.000 -0.073 0.000 0.830 207 D CB 2.245 43.017 40.800 -0.046 0.000 1.161 207 D HN 0.274 nan 8.370 nan 0.000 0.494 208 K N 1.910 122.275 120.400 -0.059 0.000 2.483 208 K HA 0.229 4.549 4.320 0.000 0.000 0.256 208 K C -0.048 176.573 176.600 0.035 0.000 0.961 208 K CA -0.674 55.608 56.287 -0.007 0.000 0.873 208 K CB 2.712 35.207 32.500 -0.008 0.000 1.107 208 K HN 0.290 nan 8.250 nan 0.000 0.432 209 K N 3.394 123.839 120.400 0.075 0.000 2.401 209 K HA 0.110 4.431 4.320 0.000 0.000 0.278 209 K C -0.013 176.699 176.600 0.187 0.000 1.018 209 K CA -0.365 56.003 56.287 0.135 0.000 0.981 209 K CB 0.499 33.071 32.500 0.120 0.000 0.933 209 K HN 0.382 nan 8.250 nan 0.000 0.477 210 I N 5.504 126.239 120.570 0.276 0.000 2.322 210 I HA 0.099 4.269 4.170 0.000 0.000 0.292 210 I C -0.172 176.209 176.117 0.441 0.000 1.060 210 I CA -0.402 61.094 61.300 0.326 0.000 1.309 210 I CB 0.600 38.765 38.000 0.276 0.000 1.415 210 I HN 0.271 nan 8.210 nan 0.000 0.492 211 V N 8.920 129.030 119.914 0.326 0.000 2.435 211 V HA 0.354 4.474 4.120 0.000 0.000 0.290 211 V C -1.902 174.354 176.094 0.270 0.000 1.030 211 V CA -1.670 60.776 62.300 0.244 0.000 0.881 211 V CB 1.501 33.408 31.823 0.140 0.000 0.983 211 V HN 0.590 nan 8.190 nan 0.000 0.445 212 P HA 0.167 nan 4.420 nan 0.000 0.267 212 P C 0.053 177.423 177.300 0.118 0.000 1.201 212 P CA 0.004 63.185 63.100 0.135 0.000 0.775 212 P CB 0.600 32.231 31.700 -0.116 0.000 0.854 213 R N 0.000 120.578 120.500 0.129 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.153 56.100 0.088 0.000 0.921 213 R CB 0.000 30.353 30.300 0.088 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535