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 2dkv_1_A DATA FIRST_RESID 33 DATA SEQUENCE EQcGAQAGGA RcPNcLccSR WGWcGTTSDF cGDGcQSQcS GcXXXXXXXX DATA SEQUENCE XXXXDGVGSI VPRDLFERLL LHRNDGAcPA RGFYTYEAFL AAAAAFPAFG DATA SEQUENCE GTGNTETRKR EVAAFLGQTS HETTGGWPTA PDGPFSWGYc FKQEQNPPSD DATA SEQUENCE YcQPSPEWPc APGRKYYGRG PIQLSFNFNY GPAGRAIGVD LLSNPDLVAT DATA SEQUENCE DATVSFKTAL WFWMTPQGNK PSSHDVITGR WAPSPADAAA GRAPGYGVIT DATA SEQUENCE NIVNGGLEcG HGPDDRVANR IGFYQRYCGA FGIGTGGNLD cYNQRPFN 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.690 176.600 0.149 0.000 1.382 33 E CA 0.000 56.508 56.400 0.181 0.000 0.976 33 E CB 0.000 29.747 29.700 0.079 0.000 0.812 34 Q N 0.841 120.583 119.800 -0.097 0.000 2.396 34 Q HA 0.731 5.091 4.340 0.033 0.000 0.221 34 Q C -0.158 175.696 176.000 -0.242 0.000 1.025 34 Q CA -0.103 55.419 55.803 -0.468 0.000 0.946 34 Q CB 0.931 29.252 28.738 -0.695 0.000 1.224 34 Q HN 0.785 nan 8.270 nan 0.000 0.539 35 c N -2.913 115.518 118.600 -0.281 0.000 3.231 35 c HA 0.819 5.409 4.570 0.033 0.000 0.343 35 c C 0.544 174.548 174.090 -0.144 0.000 1.349 35 c CA -0.255 55.987 56.329 -0.146 0.000 1.209 35 c CB 0.279 42.751 42.510 -0.063 0.000 1.475 35 c HN 1.136 nan 8.230 nan 0.000 0.460 36 G N 0.893 109.637 108.800 -0.092 0.000 2.550 36 G HA2 0.228 4.208 3.960 0.033 0.000 0.277 36 G HA3 0.228 4.208 3.960 0.033 0.000 0.277 36 G C 0.808 175.653 174.900 -0.091 0.000 1.190 36 G CA 0.943 45.995 45.100 -0.080 0.000 0.971 36 G HN 2.696 nan 8.290 nan 0.000 0.559 37 A N -0.201 122.564 122.820 -0.093 0.000 2.233 37 A HA 0.484 4.824 4.320 0.033 0.000 0.230 37 A C 1.375 178.906 177.584 -0.087 0.000 1.347 37 A CA 2.000 53.985 52.037 -0.087 0.000 1.087 37 A CB -0.363 18.581 19.000 -0.093 0.000 0.871 37 A HN 0.819 nan 8.150 nan 0.000 0.519 38 Q N -1.977 117.763 119.800 -0.101 0.000 1.932 38 Q HA 0.380 4.740 4.340 0.033 0.000 0.191 38 Q C 0.297 176.235 176.000 -0.104 0.000 0.777 38 Q CA 0.581 56.331 55.803 -0.088 0.000 0.953 38 Q CB 0.839 29.530 28.738 -0.079 0.000 1.231 38 Q HN 0.537 nan 8.270 nan 0.000 0.418 39 A N -0.529 122.225 122.820 -0.110 0.000 2.610 39 A HA 0.582 4.922 4.320 0.033 0.000 0.290 39 A C 0.882 178.422 177.584 -0.073 0.000 1.001 39 A CA 0.180 52.153 52.037 -0.107 0.000 1.004 39 A CB 0.068 18.978 19.000 -0.150 0.000 1.220 39 A HN 0.408 nan 8.150 nan 0.000 0.507 40 G N -0.659 108.106 108.800 -0.059 0.000 2.249 40 G HA2 0.112 4.092 3.960 0.033 0.000 0.273 40 G HA3 0.112 4.092 3.960 0.033 0.000 0.273 40 G C 1.533 176.407 174.900 -0.043 0.000 1.036 40 G CA 0.896 45.969 45.100 -0.044 0.000 0.824 40 G HN 2.206 nan 8.290 nan 0.000 0.504 41 G N -1.542 107.228 108.800 -0.050 0.000 2.175 41 G HA2 0.111 4.091 3.960 0.033 0.000 0.265 41 G HA3 0.111 4.091 3.960 0.033 0.000 0.265 41 G C 1.011 175.886 174.900 -0.041 0.000 0.979 41 G CA 1.198 46.271 45.100 -0.044 0.000 0.663 41 G HN 2.406 nan 8.290 nan 0.000 0.533 42 A N 0.255 123.047 122.820 -0.047 0.000 2.584 42 A HA 0.480 4.820 4.320 0.033 0.000 0.239 42 A C 1.090 178.653 177.584 -0.036 0.000 1.043 42 A CA 1.134 53.146 52.037 -0.041 0.000 0.756 42 A CB 0.022 18.993 19.000 -0.049 0.000 0.963 42 A HN 1.316 nan 8.150 nan 0.000 0.511 43 R N 1.520 122.005 120.500 -0.025 0.000 2.543 43 R HA 0.545 4.905 4.340 0.033 0.000 0.268 43 R C -0.689 175.602 176.300 -0.014 0.000 1.067 43 R CA -0.685 55.405 56.100 -0.017 0.000 1.142 43 R CB 0.281 30.574 30.300 -0.012 0.000 1.110 43 R HN 0.497 nan 8.270 nan 0.000 0.549 44 c N 2.488 121.084 118.600 -0.007 0.000 2.539 44 c HA 0.392 4.982 4.570 0.033 0.000 0.392 44 c C -1.677 172.408 174.090 -0.009 0.000 1.269 44 c CA -1.013 55.313 56.329 -0.005 0.000 2.250 44 c CB 0.281 42.792 42.510 0.001 0.000 2.584 44 c HN 0.700 nan 8.230 nan 0.000 0.589 45 P HA 0.146 nan 4.420 nan 0.000 0.273 45 P C -0.322 176.969 177.300 -0.015 0.000 1.250 45 P CA 0.142 63.236 63.100 -0.011 0.000 0.793 45 P CB 0.187 31.882 31.700 -0.008 0.000 1.011 46 N N -1.692 116.999 118.700 -0.014 0.000 2.708 46 N HA -0.196 4.564 4.740 0.033 0.000 0.249 46 N C -0.326 175.173 175.510 -0.018 0.000 1.097 46 N CA 0.990 54.030 53.050 -0.016 0.000 0.710 46 N CB -2.394 36.080 38.487 -0.021 0.000 1.032 46 N HN 0.465 nan 8.380 nan 0.000 0.551 47 c N -2.143 116.449 118.600 -0.013 0.000 4.331 47 c HA -0.249 4.341 4.570 0.033 0.000 0.293 47 c C 0.795 174.878 174.090 -0.012 0.000 1.436 47 c CA -0.117 56.206 56.329 -0.010 0.000 1.993 47 c CB -2.459 40.047 42.510 -0.008 0.000 1.266 47 c HN 0.502 nan 8.230 nan 0.000 0.795 48 L N 0.357 121.568 121.223 -0.020 0.000 2.426 48 L HA 0.223 4.583 4.340 0.033 0.000 0.271 48 L C 1.004 177.874 176.870 -0.000 0.000 1.169 48 L CA -0.166 54.654 54.840 -0.034 0.000 0.836 48 L CB 0.322 42.340 42.059 -0.068 0.000 1.112 48 L HN 0.429 nan 8.230 nan 0.000 0.465 49 c N 2.118 120.731 118.600 0.022 0.000 2.653 49 c HA 0.028 4.618 4.570 0.033 0.000 0.421 49 c C 0.813 174.990 174.090 0.145 0.000 1.334 49 c CA -0.967 55.414 56.329 0.087 0.000 1.885 49 c CB -0.342 42.254 42.510 0.143 0.000 2.645 49 c HN 0.802 nan 8.230 nan 0.000 0.601 50 c N 5.693 124.368 118.600 0.126 0.000 2.303 50 c HA 0.508 5.098 4.570 0.033 0.000 0.341 50 c C 1.060 175.258 174.090 0.180 0.000 1.244 50 c CA -0.228 56.188 56.329 0.144 0.000 1.765 50 c CB -1.232 41.310 42.510 0.053 0.000 2.379 50 c HN 1.082 nan 8.230 nan 0.000 0.530 51 S N 5.812 121.683 115.700 0.286 0.000 2.608 51 S HA 0.183 4.673 4.470 0.033 0.000 0.261 51 S C 1.419 176.085 174.600 0.110 0.000 1.314 51 S CA -0.243 58.083 58.200 0.209 0.000 0.992 51 S CB 0.455 63.764 63.200 0.183 0.000 0.935 51 S HN 0.934 nan 8.310 nan 0.000 0.564 52 R N -0.067 120.468 120.500 0.058 0.000 2.105 52 R HA -0.092 4.268 4.340 0.033 0.000 0.239 52 R C 1.021 177.171 176.300 -0.250 0.000 1.135 52 R CA 1.761 57.792 56.100 -0.115 0.000 0.967 52 R CB -0.321 29.872 30.300 -0.179 0.000 0.861 52 R HN 0.847 nan 8.270 nan 0.000 0.442 53 W N -0.308 121.041 121.300 0.081 0.000 3.256 53 W HA 0.288 4.968 4.660 0.033 0.000 0.269 53 W C 0.821 177.416 176.519 0.125 0.000 1.310 53 W CA 0.686 58.113 57.345 0.137 0.000 1.673 53 W CB 0.508 30.081 29.460 0.187 0.000 1.115 53 W HN 0.406 nan 8.180 nan 0.000 0.686 54 G N -1.123 107.760 108.800 0.140 0.000 2.215 54 G HA2 -0.207 3.773 3.960 0.033 0.000 0.198 54 G HA3 -0.207 3.773 3.960 0.033 0.000 0.198 54 G C -0.851 173.751 174.900 -0.497 0.000 1.047 54 G CA -0.899 44.088 45.100 -0.188 0.000 0.747 54 G HN 0.153 nan 8.290 nan 0.000 0.495 55 W N -1.151 120.271 121.300 0.203 0.000 2.950 55 W HA 0.666 5.345 4.660 0.033 0.000 0.340 55 W C 0.314 177.066 176.519 0.388 0.000 1.139 55 W CA -1.198 56.308 57.345 0.269 0.000 1.188 55 W CB 1.145 30.789 29.460 0.306 0.000 1.426 55 W HN 0.283 nan 8.180 nan 0.000 0.531 56 c N 2.327 121.203 118.600 0.460 0.000 2.350 56 c HA 0.982 5.572 4.570 0.033 0.000 0.348 56 c C 0.758 174.613 174.090 -0.390 0.000 1.260 56 c CA 0.071 56.476 56.329 0.127 0.000 1.966 56 c CB -0.103 42.440 42.510 0.054 0.000 2.380 56 c HN 0.830 nan 8.230 nan 0.000 0.535 57 G N 1.462 109.827 108.800 -0.725 0.000 2.349 57 G HA2 0.495 4.475 3.960 0.033 0.000 0.294 57 G HA3 0.495 4.475 3.960 0.033 0.000 0.294 57 G C 0.051 174.574 174.900 -0.629 0.000 1.380 57 G CA 0.372 44.645 45.100 -1.379 0.000 0.811 57 G HN 0.621 nan 8.290 nan 0.000 0.519 58 T N -2.884 111.430 114.554 -0.400 0.000 2.975 58 T HA 0.302 4.672 4.350 0.033 0.000 0.257 58 T C 1.398 176.137 174.700 0.065 0.000 1.003 58 T CA 1.268 63.316 62.100 -0.087 0.000 0.932 58 T CB -0.071 68.751 68.868 -0.077 0.000 1.087 58 T HN 1.258 nan 8.240 nan 0.000 0.512 59 T N 1.151 115.820 114.554 0.193 0.000 2.726 59 T HA 0.281 4.652 4.350 0.033 0.000 0.294 59 T C 1.804 176.648 174.700 0.239 0.000 1.013 59 T CA 0.191 62.430 62.100 0.232 0.000 0.996 59 T CB 1.041 70.072 68.868 0.272 0.000 1.016 59 T HN 0.259 nan 8.240 nan 0.000 0.529 60 S N 0.273 116.057 115.700 0.140 0.000 2.400 60 S HA -0.198 4.292 4.470 0.033 0.000 0.232 60 S C 1.383 176.039 174.600 0.093 0.000 1.025 60 S CA 1.419 59.679 58.200 0.100 0.000 0.993 60 S CB -0.846 62.388 63.200 0.057 0.000 0.808 60 S HN 0.787 nan 8.310 nan 0.000 0.478 61 D N 0.918 121.362 120.400 0.074 0.000 2.182 61 D HA -0.090 4.570 4.640 0.033 0.000 0.201 61 D C 1.359 177.567 176.300 -0.153 0.000 0.986 61 D CA 1.264 55.213 54.000 -0.086 0.000 0.847 61 D CB -0.290 40.367 40.800 -0.240 0.000 0.942 61 D HN 0.556 nan 8.370 nan 0.000 0.467 62 F N 0.160 120.155 119.950 0.075 0.000 2.374 62 F HA 0.051 4.597 4.527 0.033 0.000 0.291 62 F C 2.431 178.269 175.800 0.063 0.000 1.084 62 F CA 0.287 58.339 58.000 0.087 0.000 1.413 62 F CB -0.125 38.925 39.000 0.084 0.000 1.099 62 F HN -0.021 nan 8.300 nan 0.000 0.534 63 c N -0.463 118.279 118.600 0.236 0.000 2.865 63 c HA 0.437 5.027 4.570 0.033 0.000 0.280 63 c C 1.984 176.127 174.090 0.087 0.000 1.255 63 c CA -0.005 56.407 56.329 0.139 0.000 1.705 63 c CB -1.264 41.315 42.510 0.114 0.000 2.080 63 c HN 0.445 nan 8.230 nan 0.000 0.591 64 G N 0.042 108.889 108.800 0.078 0.000 2.666 64 G HA2 0.259 4.239 3.960 0.033 0.000 0.207 64 G HA3 0.259 4.239 3.960 0.033 0.000 0.207 64 G C -0.675 174.248 174.900 0.039 0.000 1.481 64 G CA 0.069 45.199 45.100 0.050 0.000 1.071 64 G HN 0.326 nan 8.290 nan 0.000 0.572 65 D N -0.208 120.210 120.400 0.030 0.000 2.877 65 D HA 0.224 4.885 4.640 0.033 0.000 0.220 65 D C 1.517 177.832 176.300 0.024 0.000 1.089 65 D CA 2.089 56.103 54.000 0.023 0.000 0.811 65 D CB -0.037 40.778 40.800 0.025 0.000 1.162 65 D HN 1.226 nan 8.370 nan 0.000 0.513 66 G N 2.741 111.546 108.800 0.007 0.000 2.253 66 G HA2 -0.332 3.648 3.960 0.033 0.000 0.251 66 G HA3 -0.332 3.648 3.960 0.033 0.000 0.251 66 G C 0.913 175.807 174.900 -0.010 0.000 0.998 66 G CA 0.285 45.376 45.100 -0.015 0.000 0.621 66 G HN 0.998 nan 8.290 nan 0.000 0.524 67 c N 1.876 120.488 118.600 0.021 0.000 2.419 67 c HA 0.345 4.935 4.570 0.033 0.000 0.398 67 c C 2.092 176.191 174.090 0.015 0.000 1.498 67 c CA 1.241 57.594 56.329 0.040 0.000 1.494 67 c CB -0.237 42.308 42.510 0.059 0.000 2.485 67 c HN 0.638 nan 8.230 nan 0.000 0.608 68 Q N 2.745 122.553 119.800 0.013 0.000 2.331 68 Q HA 0.113 4.473 4.340 0.033 0.000 0.203 68 Q C 0.752 176.751 176.000 -0.002 0.000 0.944 68 Q CA 0.812 56.608 55.803 -0.011 0.000 0.892 68 Q CB 0.232 28.954 28.738 -0.027 0.000 0.983 68 Q HN 0.805 nan 8.270 nan 0.000 0.482 69 S N -1.094 114.616 115.700 0.017 0.000 2.565 69 S HA 0.075 4.565 4.470 0.033 0.000 0.274 69 S C -1.364 173.250 174.600 0.023 0.000 1.144 69 S CA -0.624 57.583 58.200 0.012 0.000 0.849 69 S CB 1.060 64.261 63.200 0.003 0.000 1.103 69 S HN 0.281 nan 8.310 nan 0.000 0.455 70 Q N 1.093 120.901 119.800 0.014 0.000 2.411 70 Q HA -0.234 4.126 4.340 0.033 0.000 0.305 70 Q C 0.846 176.861 176.000 0.025 0.000 1.273 70 Q CA 0.898 56.711 55.803 0.015 0.000 0.895 70 Q CB -2.547 26.198 28.738 0.011 0.000 1.198 70 Q HN 0.719 nan 8.270 nan 0.000 0.470 71 c N -1.122 117.495 118.600 0.027 0.000 2.467 71 c HA -0.052 4.538 4.570 0.033 0.000 0.279 71 c C 2.288 176.395 174.090 0.029 0.000 1.347 71 c CA 0.839 57.190 56.329 0.037 0.000 1.748 71 c CB -0.444 42.086 42.510 0.034 0.000 1.977 71 c HN 0.809 nan 8.230 nan 0.000 0.501 72 S N -1.038 114.674 115.700 0.019 0.000 2.603 72 S HA 0.539 5.029 4.470 0.033 0.000 0.232 72 S C 0.472 175.077 174.600 0.009 0.000 1.016 72 S CA 0.467 58.675 58.200 0.014 0.000 0.976 72 S CB 0.468 63.675 63.200 0.011 0.000 0.921 72 S HN 0.692 nan 8.310 nan 0.000 0.516 73 G N 0.253 109.058 108.800 0.008 0.000 2.512 73 G HA2 0.402 4.382 3.960 0.033 0.000 0.186 73 G HA3 0.402 4.382 3.960 0.033 0.000 0.186 73 G C -1.004 173.898 174.900 0.003 0.000 1.189 73 G CA 0.095 45.197 45.100 0.004 0.000 0.994 73 G HN 0.504 nan 8.290 nan 0.000 0.506 88 G N -0.272 108.522 108.800 -0.009 0.000 3.019 88 G HA2 0.276 4.256 3.960 0.033 0.000 0.152 88 G HA3 0.276 4.256 3.960 0.033 0.000 0.152 88 G C 0.917 175.815 174.900 -0.004 0.000 1.320 88 G CA 0.213 45.304 45.100 -0.015 0.000 1.013 88 G HN 0.163 nan 8.290 nan 0.000 0.593 89 V N 1.170 121.075 119.914 -0.015 0.000 2.720 89 V HA 0.011 4.151 4.120 0.033 0.000 0.256 89 V C 2.737 178.888 176.094 0.095 0.000 1.082 89 V CA 2.537 64.850 62.300 0.022 0.000 1.101 89 V CB -0.608 31.225 31.823 0.016 0.000 0.693 89 V HN 0.727 nan 8.190 nan 0.000 0.479 90 G N -0.769 108.066 108.800 0.057 0.000 2.479 90 G HA2 -0.221 3.759 3.960 0.033 0.000 0.220 90 G HA3 -0.221 3.759 3.960 0.033 0.000 0.220 90 G C 1.657 176.644 174.900 0.145 0.000 1.115 90 G CA 1.152 46.332 45.100 0.133 0.000 0.757 90 G HN 0.590 nan 8.290 nan 0.000 0.560 91 S N 0.068 115.823 115.700 0.092 0.000 2.470 91 S HA 0.114 4.604 4.470 0.033 0.000 0.225 91 S C 1.983 176.642 174.600 0.098 0.000 1.006 91 S CA 0.147 58.392 58.200 0.076 0.000 0.934 91 S CB 0.109 63.336 63.200 0.045 0.000 0.778 91 S HN 0.236 nan 8.310 nan 0.000 0.517 92 I N 0.506 121.151 120.570 0.127 0.000 2.867 92 I HA 0.193 4.383 4.170 0.033 0.000 0.265 92 I C 0.725 177.020 176.117 0.297 0.000 1.162 92 I CA 0.719 62.124 61.300 0.175 0.000 1.471 92 I CB -0.083 37.990 38.000 0.121 0.000 1.123 92 I HN 0.110 nan 8.210 nan 0.000 0.440 93 V N 3.955 124.042 119.914 0.288 0.000 2.327 93 V HA 0.412 4.552 4.120 0.033 0.000 0.272 93 V C -2.528 173.695 176.094 0.216 0.000 1.019 93 V CA -1.892 60.573 62.300 0.276 0.000 0.814 93 V CB 1.524 33.595 31.823 0.414 0.000 1.040 93 V HN -0.061 nan 8.190 nan 0.000 0.440 94 P HA 0.258 nan 4.420 nan 0.000 0.272 94 P C 0.691 177.785 177.300 -0.343 0.000 1.240 94 P CA -0.210 62.862 63.100 -0.047 0.000 0.791 94 P CB 0.624 32.284 31.700 -0.068 0.000 0.978 95 R N 1.615 121.721 120.500 -0.657 0.000 2.096 95 R HA -0.275 4.085 4.340 0.033 0.000 0.240 95 R C 1.626 177.638 176.300 -0.480 0.000 1.139 95 R CA 2.510 57.963 56.100 -1.078 0.000 0.952 95 R CB -0.912 28.963 30.300 -0.707 0.000 0.854 95 R HN 0.507 nan 8.270 nan 0.000 0.436 96 D N 0.106 120.332 120.400 -0.291 0.000 2.133 96 D HA -0.215 4.445 4.640 0.033 0.000 0.195 96 D C 2.016 178.201 176.300 -0.192 0.000 0.997 96 D CA 1.374 55.258 54.000 -0.194 0.000 0.840 96 D CB -0.127 40.584 40.800 -0.149 0.000 0.947 96 D HN 0.313 nan 8.370 nan 0.000 0.452 97 L N -0.770 120.324 121.223 -0.214 0.000 2.005 97 L HA -0.108 4.252 4.340 0.033 0.000 0.207 97 L C 2.269 178.995 176.870 -0.240 0.000 1.072 97 L CA 1.329 56.015 54.840 -0.258 0.000 0.744 97 L CB -0.529 41.330 42.059 -0.333 0.000 0.895 97 L HN 0.158 nan 8.230 nan 0.000 0.433 98 F N 1.125 120.851 119.950 -0.373 0.000 2.091 98 F HA -0.300 4.247 4.527 0.033 0.000 0.299 98 F C 2.525 178.135 175.800 -0.316 0.000 1.103 98 F CA 1.881 59.663 58.000 -0.364 0.000 1.228 98 F CB -0.104 38.698 39.000 -0.331 0.000 0.984 98 F HN 0.127 nan 8.300 nan 0.000 0.477 99 E N 0.330 120.488 120.200 -0.070 0.000 2.106 99 E HA -0.168 4.202 4.350 0.033 0.000 0.192 99 E C 2.350 178.823 176.600 -0.213 0.000 0.984 99 E CA 1.149 57.471 56.400 -0.132 0.000 0.806 99 E CB -0.388 29.266 29.700 -0.076 0.000 0.750 99 E HN 0.524 nan 8.360 nan 0.000 0.458 100 R N 0.103 120.481 120.500 -0.203 0.000 2.119 100 R HA 0.091 4.451 4.340 0.033 0.000 0.222 100 R C 2.586 178.782 176.300 -0.173 0.000 1.088 100 R CA 0.424 56.417 56.100 -0.178 0.000 0.984 100 R CB -0.116 30.094 30.300 -0.150 0.000 0.884 100 R HN 0.118 nan 8.270 nan 0.000 0.447 101 L N 0.552 121.630 121.223 -0.241 0.000 2.027 101 L HA -0.088 4.272 4.340 0.033 0.000 0.206 101 L C 1.117 177.892 176.870 -0.159 0.000 1.074 101 L CA 0.956 55.671 54.840 -0.208 0.000 0.745 101 L CB -0.149 41.583 42.059 -0.545 0.000 0.898 101 L HN 0.158 nan 8.230 nan 0.000 0.433 102 L N 0.966 121.957 121.223 -0.387 0.000 2.796 102 L HA 0.034 4.394 4.340 0.033 0.000 0.235 102 L C 1.293 178.002 176.870 -0.270 0.000 1.344 102 L CA -0.425 54.208 54.840 -0.346 0.000 1.245 102 L CB 0.412 42.057 42.059 -0.690 0.000 1.556 102 L HN 0.210 nan 8.230 nan 0.000 0.423 103 L N 0.352 121.436 121.223 -0.232 0.000 2.056 103 L HA -0.140 4.220 4.340 0.033 0.000 0.207 103 L C 2.058 178.581 176.870 -0.578 0.000 1.078 103 L CA 1.951 56.568 54.840 -0.372 0.000 0.749 103 L CB -0.370 41.471 42.059 -0.364 0.000 0.901 103 L HN 0.466 nan 8.230 nan 0.000 0.433 104 H N -0.610 118.171 119.070 -0.483 0.000 2.542 104 H HA 0.175 4.750 4.556 0.033 0.000 0.283 104 H C 1.750 176.789 175.328 -0.483 0.000 1.059 104 H CA 0.359 55.957 56.048 -0.750 0.000 1.162 104 H CB 0.245 28.855 29.762 -1.920 0.000 1.539 104 H HN 0.461 nan 8.280 nan 0.000 0.543 105 R N 0.527 120.941 120.500 -0.143 0.000 2.152 105 R HA -0.064 4.296 4.340 0.033 0.000 0.232 105 R C 0.361 176.698 176.300 0.061 0.000 1.117 105 R CA 1.207 57.328 56.100 0.035 0.000 0.981 105 R CB -0.061 30.308 30.300 0.114 0.000 0.870 105 R HN -0.013 nan 8.270 nan 0.000 0.451 106 N N 1.309 120.016 118.700 0.011 0.000 2.276 106 N HA 0.008 4.768 4.740 0.033 0.000 0.212 106 N C -0.895 174.638 175.510 0.039 0.000 1.127 106 N CA 0.007 53.084 53.050 0.044 0.000 0.834 106 N CB 0.069 38.581 38.487 0.043 0.000 1.014 106 N HN 0.328 nan 8.380 nan 0.000 0.491 107 D N -0.701 119.723 120.400 0.040 0.000 2.488 107 D HA 0.061 4.721 4.640 0.033 0.000 0.238 107 D C 1.640 178.008 176.300 0.113 0.000 1.138 107 D CA 0.310 54.378 54.000 0.113 0.000 0.873 107 D CB 0.765 41.702 40.800 0.229 0.000 1.183 107 D HN 0.212 nan 8.370 nan 0.000 0.458 108 G N 2.891 111.756 108.800 0.109 0.000 2.503 108 G HA2 -0.303 3.677 3.960 0.033 0.000 0.221 108 G HA3 -0.303 3.677 3.960 0.033 0.000 0.221 108 G C 1.254 176.195 174.900 0.069 0.000 1.131 108 G CA 0.895 46.042 45.100 0.079 0.000 0.756 108 G HN 0.608 nan 8.290 nan 0.000 0.572 109 A N -1.154 121.728 122.820 0.105 0.000 2.238 109 A HA 0.326 4.666 4.320 0.033 0.000 0.208 109 A C 0.861 178.461 177.584 0.026 0.000 1.177 109 A CA 0.082 52.160 52.037 0.069 0.000 0.804 109 A CB -0.256 18.794 19.000 0.083 0.000 0.823 109 A HN 0.301 nan 8.150 nan 0.000 0.482 110 c N 0.873 119.493 118.600 0.033 0.000 2.303 110 c HA 0.362 4.952 4.570 0.033 0.000 0.341 110 c C -1.028 172.976 174.090 -0.144 0.000 1.244 110 c CA -0.876 55.391 56.329 -0.104 0.000 1.765 110 c CB 0.688 43.202 42.510 0.006 0.000 2.379 110 c HN 0.415 nan 8.230 nan 0.000 0.530 111 P HA -0.107 nan 4.420 nan 0.000 0.218 111 P C 1.125 178.360 177.300 -0.109 0.000 1.148 111 P CA 1.238 64.254 63.100 -0.140 0.000 0.822 111 P CB 0.157 31.801 31.700 -0.095 0.000 0.784 112 A N -0.068 122.686 122.820 -0.110 0.000 2.259 112 A HA -0.029 4.311 4.320 0.033 0.000 0.208 112 A C 0.826 178.436 177.584 0.044 0.000 1.201 112 A CA -0.363 51.631 52.037 -0.071 0.000 0.824 112 A CB -1.131 17.885 19.000 0.027 0.000 0.838 112 A HN 0.217 nan 8.150 nan 0.000 0.485 113 R N -0.633 119.892 120.500 0.041 0.000 2.481 113 R HA 0.203 4.563 4.340 0.033 0.000 0.291 113 R C 0.934 177.299 176.300 0.108 0.000 0.934 113 R CA 0.722 56.871 56.100 0.082 0.000 1.116 113 R CB -0.470 29.861 30.300 0.052 0.000 0.895 113 R HN 0.884 nan 8.270 nan 0.000 0.410 114 G N 2.408 111.293 108.800 0.142 0.000 2.199 114 G HA2 -0.374 3.606 3.960 0.033 0.000 0.254 114 G HA3 -0.374 3.606 3.960 0.033 0.000 0.254 114 G C 0.239 175.252 174.900 0.190 0.000 0.982 114 G CA 0.306 45.493 45.100 0.144 0.000 0.632 114 G HN 0.679 nan 8.290 nan 0.000 0.529 115 F N 0.972 120.927 119.950 0.008 0.000 2.118 115 F HA 0.391 4.937 4.527 0.031 0.000 0.293 115 F C 1.217 177.026 175.800 0.015 0.000 1.102 115 F CA 0.398 58.344 58.000 -0.091 0.000 1.247 115 F CB -0.003 38.790 39.000 -0.345 0.000 1.017 115 F HN 0.124 nan 8.300 nan 0.000 0.475 116 Y N 2.109 122.555 120.300 0.242 0.000 2.616 116 Y HA 0.249 4.819 4.550 0.032 0.000 0.350 116 Y C 0.706 176.836 175.900 0.383 0.000 1.119 116 Y CA -0.821 57.445 58.100 0.277 0.000 1.467 116 Y CB -0.749 37.959 38.460 0.414 0.000 1.287 116 Y HN -0.041 nan 8.280 nan 0.000 0.504 117 T N -1.610 113.197 114.554 0.421 0.000 2.928 117 T HA 0.094 4.464 4.350 0.033 0.000 0.284 117 T C 0.896 175.684 174.700 0.148 0.000 1.008 117 T CA -0.627 61.645 62.100 0.287 0.000 1.057 117 T CB 0.884 69.826 68.868 0.123 0.000 1.018 117 T HN 0.541 nan 8.240 nan 0.000 0.493 118 Y N 1.789 121.929 120.300 -0.266 0.000 2.151 118 Y HA -0.171 4.400 4.550 0.035 0.000 0.284 118 Y C 2.171 177.858 175.900 -0.354 0.000 1.166 118 Y CA 2.106 59.756 58.100 -0.749 0.000 1.163 118 Y CB -0.483 37.628 38.460 -0.582 0.000 0.974 118 Y HN 0.835 nan 8.280 nan 0.000 0.511 119 E N -0.257 119.832 120.200 -0.184 0.000 2.077 119 E HA -0.142 4.228 4.350 0.033 0.000 0.193 119 E C 2.412 178.887 176.600 -0.208 0.000 0.989 119 E CA 1.355 57.629 56.400 -0.210 0.000 0.800 119 E CB -0.594 29.059 29.700 -0.079 0.000 0.746 119 E HN 0.505 nan 8.360 nan 0.000 0.452 120 A N 0.349 123.111 122.820 -0.097 0.000 1.902 120 A HA -0.168 4.172 4.320 0.033 0.000 0.217 120 A C 2.076 179.565 177.584 -0.158 0.000 1.181 120 A CA 1.242 53.273 52.037 -0.010 0.000 0.623 120 A CB -0.773 18.337 19.000 0.183 0.000 0.818 120 A HN 0.347 nan 8.150 nan 0.000 0.443 121 F N 0.763 120.323 119.950 -0.650 0.000 2.075 121 F HA -0.154 4.394 4.527 0.034 0.000 0.297 121 F C 1.915 177.318 175.800 -0.660 0.000 1.113 121 F CA 1.737 59.063 58.000 -1.124 0.000 1.218 121 F CB -0.379 37.883 39.000 -1.230 0.000 0.984 121 F HN 0.139 nan 8.300 nan 0.000 0.472 122 L N 0.000 120.757 121.223 -0.777 0.000 2.017 122 L HA -0.218 4.142 4.340 0.033 0.000 0.208 122 L C 2.835 179.435 176.870 -0.451 0.000 1.073 122 L CA 1.299 55.727 54.840 -0.688 0.000 0.745 122 L CB -1.380 40.301 42.059 -0.630 0.000 0.894 122 L HN 0.294 nan 8.230 nan 0.000 0.432 123 A N 0.085 122.710 122.820 -0.326 0.000 1.908 123 A HA -0.201 4.139 4.320 0.033 0.000 0.218 123 A C 2.531 180.020 177.584 -0.159 0.000 1.181 123 A CA 1.887 53.808 52.037 -0.193 0.000 0.627 123 A CB -0.691 18.236 19.000 -0.120 0.000 0.818 123 A HN 0.427 nan 8.150 nan 0.000 0.445 124 A N -0.211 122.508 122.820 -0.168 0.000 1.902 124 A HA 0.167 4.507 4.320 0.033 0.000 0.217 124 A C 2.511 180.043 177.584 -0.086 0.000 1.181 124 A CA 2.106 54.109 52.037 -0.056 0.000 0.623 124 A CB -1.044 17.969 19.000 0.021 0.000 0.818 124 A HN 1.108 nan 8.150 nan 0.000 0.443 125 A N -0.144 122.462 122.820 -0.356 0.000 1.972 125 A HA 0.169 4.509 4.320 0.033 0.000 0.219 125 A C 2.443 179.966 177.584 -0.102 0.000 1.169 125 A CA 1.911 53.767 52.037 -0.301 0.000 0.635 125 A CB -0.954 17.719 19.000 -0.546 0.000 0.810 125 A HN 1.121 nan 8.150 nan 0.000 0.446 126 A N -0.193 122.537 122.820 -0.151 0.000 2.032 126 A HA 0.107 4.447 4.320 0.033 0.000 0.221 126 A C 2.284 179.807 177.584 -0.101 0.000 1.165 126 A CA 1.944 53.915 52.037 -0.110 0.000 0.645 126 A CB -0.741 18.187 19.000 -0.120 0.000 0.807 126 A HN 1.116 nan 8.150 nan 0.000 0.453 127 A N -2.372 120.376 122.820 -0.119 0.000 2.208 127 A HA 0.403 4.743 4.320 0.033 0.000 0.209 127 A C 0.378 177.639 177.584 -0.538 0.000 1.161 127 A CA 0.336 52.196 52.037 -0.296 0.000 0.782 127 A CB -0.276 18.518 19.000 -0.343 0.000 0.816 127 A HN 0.411 nan 8.150 nan 0.000 0.477 128 F N -0.549 119.363 119.950 -0.064 0.000 2.593 128 F HA 0.285 4.831 4.527 0.032 0.000 0.336 128 F C -1.734 174.055 175.800 -0.017 0.000 1.491 128 F CA -1.717 56.258 58.000 -0.042 0.000 1.114 128 F CB 1.381 40.340 39.000 -0.069 0.000 1.468 128 F HN 0.030 nan 8.300 nan 0.000 0.579 129 P HA -0.222 nan 4.420 nan 0.000 0.221 129 P C 1.510 178.850 177.300 0.067 0.000 1.145 129 P CA 1.404 64.532 63.100 0.048 0.000 0.795 129 P CB 0.305 32.008 31.700 0.004 0.000 0.775 130 A N -0.278 122.583 122.820 0.069 0.000 2.015 130 A HA -0.112 4.228 4.320 0.033 0.000 0.219 130 A C 1.053 178.674 177.584 0.063 0.000 1.163 130 A CA 0.169 52.235 52.037 0.048 0.000 0.646 130 A CB -1.540 17.445 19.000 -0.025 0.000 0.806 130 A HN 0.211 nan 8.150 nan 0.000 0.448 131 F N 1.340 121.250 119.950 -0.066 0.000 2.571 131 F HA 0.389 4.937 4.527 0.035 0.000 0.384 131 F C 1.367 177.169 175.800 0.004 0.000 1.058 131 F CA 0.512 58.492 58.000 -0.033 0.000 1.200 131 F CB -0.057 38.864 39.000 -0.133 0.000 1.077 131 F HN 0.396 nan 8.300 nan 0.000 0.558 132 G N 4.042 112.449 108.800 -0.655 0.000 2.179 132 G HA2 -0.218 3.762 3.960 0.033 0.000 0.257 132 G HA3 -0.218 3.762 3.960 0.033 0.000 0.257 132 G C 0.673 175.476 174.900 -0.163 0.000 1.010 132 G CA 0.358 45.159 45.100 -0.498 0.000 0.736 132 G HN 1.642 nan 8.290 nan 0.000 0.513 133 G N -1.303 107.463 108.800 -0.057 0.000 4.530 133 G HA2 0.495 4.475 3.960 0.033 0.000 0.284 133 G HA3 0.495 4.475 3.960 0.033 0.000 0.284 133 G C -0.032 174.896 174.900 0.046 0.000 1.008 133 G CA 0.791 45.892 45.100 0.002 0.000 0.770 133 G HN 0.630 nan 8.290 nan 0.000 0.424 134 T N 0.711 115.309 114.554 0.074 0.000 2.812 134 T HA 0.689 5.059 4.350 0.033 0.000 0.282 134 T C 0.551 175.275 174.700 0.041 0.000 0.990 134 T CA 0.514 62.673 62.100 0.099 0.000 0.960 134 T CB 1.818 70.818 68.868 0.219 0.000 0.948 134 T HN 1.321 nan 8.240 nan 0.000 0.438 135 G N 4.073 112.889 108.800 0.027 0.000 2.660 135 G HA2 -0.162 3.818 3.960 0.033 0.000 0.215 135 G HA3 -0.162 3.818 3.960 0.033 0.000 0.215 135 G C -0.314 174.590 174.900 0.007 0.000 1.345 135 G CA -0.359 44.747 45.100 0.011 0.000 0.877 135 G HN 1.093 nan 8.290 nan 0.000 0.549 136 N N -1.273 117.429 118.700 0.003 0.000 2.327 136 N HA 0.479 5.239 4.740 0.033 0.000 0.257 136 N C 1.425 176.933 175.510 -0.003 0.000 1.281 136 N CA 0.790 53.841 53.050 0.002 0.000 0.942 136 N CB -0.140 38.349 38.487 0.003 0.000 1.199 136 N HN 0.631 nan 8.380 nan 0.000 0.532 137 T N -0.755 113.799 114.554 -0.000 0.000 2.746 137 T HA -0.194 4.177 4.350 0.033 0.000 0.267 137 T C 1.323 176.017 174.700 -0.011 0.000 1.039 137 T CA 1.629 63.728 62.100 -0.000 0.000 1.142 137 T CB -0.434 68.441 68.868 0.012 0.000 0.866 137 T HN 0.705 nan 8.240 nan 0.000 0.444 138 E N 0.375 120.571 120.200 -0.006 0.000 2.085 138 E HA -0.183 4.187 4.350 0.033 0.000 0.194 138 E C 2.115 178.695 176.600 -0.034 0.000 0.994 138 E CA 1.483 57.875 56.400 -0.014 0.000 0.801 138 E CB -0.109 29.591 29.700 0.000 0.000 0.743 138 E HN 0.371 nan 8.360 nan 0.000 0.453 139 T N 0.369 114.911 114.554 -0.019 0.000 2.788 139 T HA -0.105 4.265 4.350 0.033 0.000 0.268 139 T C 1.812 176.484 174.700 -0.045 0.000 1.044 139 T CA 1.238 63.329 62.100 -0.014 0.000 1.139 139 T CB -0.139 68.728 68.868 -0.001 0.000 0.867 139 T HN 0.192 nan 8.240 nan 0.000 0.454 140 R N 0.904 121.365 120.500 -0.065 0.000 2.073 140 R HA -0.006 4.354 4.340 0.033 0.000 0.234 140 R C 2.565 178.742 176.300 -0.205 0.000 1.134 140 R CA 1.252 57.285 56.100 -0.112 0.000 0.952 140 R CB -0.119 30.135 30.300 -0.077 0.000 0.850 140 R HN 0.354 nan 8.270 nan 0.000 0.433 141 K N 0.150 120.408 120.400 -0.237 0.000 2.057 141 K HA -0.175 4.165 4.320 0.033 0.000 0.207 141 K C 2.207 178.407 176.600 -0.667 0.000 1.049 141 K CA 1.310 57.246 56.287 -0.585 0.000 0.931 141 K CB -0.154 32.093 32.500 -0.422 0.000 0.714 141 K HN 0.077 nan 8.250 nan 0.000 0.440 142 R N 1.542 121.874 120.500 -0.281 0.000 2.081 142 R HA -0.196 4.164 4.340 0.033 0.000 0.235 142 R C 2.208 178.549 176.300 0.067 0.000 1.131 142 R CA 1.800 57.862 56.100 -0.065 0.000 0.960 142 R CB -0.039 30.294 30.300 0.054 0.000 0.856 142 R HN 0.235 nan 8.270 nan 0.000 0.436 143 E N -0.304 119.909 120.200 0.021 0.000 2.058 143 E HA -0.190 4.180 4.350 0.033 0.000 0.194 143 E C 1.791 178.426 176.600 0.059 0.000 0.997 143 E CA 1.952 58.430 56.400 0.129 0.000 0.801 143 E CB 0.017 29.721 29.700 0.007 0.000 0.746 143 E HN 0.211 nan 8.360 nan 0.000 0.450 144 V N 1.152 120.970 119.914 -0.160 0.000 2.295 144 V HA -0.274 3.866 4.120 0.033 0.000 0.246 144 V C 2.470 178.674 176.094 0.183 0.000 1.049 144 V CA 1.797 64.104 62.300 0.012 0.000 1.024 144 V CB -0.960 30.866 31.823 0.005 0.000 0.648 144 V HN 0.500 nan 8.190 nan 0.000 0.447 145 A N 0.166 123.000 122.820 0.024 0.000 1.892 145 A HA -0.208 4.132 4.320 0.033 0.000 0.218 145 A C 2.428 180.346 177.584 0.556 0.000 1.188 145 A CA 2.504 54.743 52.037 0.337 0.000 0.631 145 A CB -0.886 18.245 19.000 0.218 0.000 0.822 145 A HN 0.596 nan 8.150 nan 0.000 0.447 146 A N -1.357 121.761 122.820 0.498 0.000 1.898 146 A HA 0.012 4.352 4.320 0.033 0.000 0.216 146 A C 2.082 179.865 177.584 0.331 0.000 1.181 146 A CA 1.575 53.885 52.037 0.456 0.000 0.620 146 A CB -0.715 18.585 19.000 0.500 0.000 0.819 146 A HN 0.747 nan 8.150 nan 0.000 0.442 147 F N 0.728 120.552 119.950 -0.210 0.000 2.075 147 F HA -0.143 4.403 4.527 0.032 0.000 0.297 147 F C 1.903 177.641 175.800 -0.102 0.000 1.113 147 F CA 1.850 59.403 58.000 -0.746 0.000 1.218 147 F CB -0.318 38.241 39.000 -0.735 0.000 0.984 147 F HN 0.129 nan 8.300 nan 0.000 0.472 148 L N 0.140 121.494 121.223 0.218 0.000 2.079 148 L HA -0.161 4.199 4.340 0.033 0.000 0.210 148 L C 2.781 179.852 176.870 0.335 0.000 1.081 148 L CA 1.257 56.211 54.840 0.191 0.000 0.752 148 L CB -1.630 40.464 42.059 0.058 0.000 0.896 148 L HN 0.413 nan 8.230 nan 0.000 0.433 149 G N -0.972 108.124 108.800 0.493 0.000 2.421 149 G HA2 -0.235 3.745 3.960 0.033 0.000 0.216 149 G HA3 -0.235 3.745 3.960 0.033 0.000 0.216 149 G C 1.527 176.581 174.900 0.257 0.000 1.171 149 G CA 0.240 45.614 45.100 0.457 0.000 0.775 149 G HN 0.271 nan 8.290 nan 0.000 0.543 150 Q N 0.299 120.218 119.800 0.199 0.000 2.046 150 Q HA -0.104 4.256 4.340 0.033 0.000 0.200 150 Q C 2.996 178.957 176.000 -0.066 0.000 0.975 150 Q CA 1.991 57.845 55.803 0.085 0.000 0.836 150 Q CB -0.980 27.822 28.738 0.107 0.000 0.896 150 Q HN 0.673 nan 8.270 nan 0.000 0.428 151 T N -1.567 112.827 114.554 -0.266 0.000 2.867 151 T HA -0.026 4.344 4.350 0.033 0.000 0.268 151 T C 2.164 176.577 174.700 -0.478 0.000 1.057 151 T CA 1.393 63.232 62.100 -0.434 0.000 1.136 151 T CB -0.185 68.298 68.868 -0.641 0.000 0.874 151 T HN 0.018 nan 8.240 nan 0.000 0.466 152 S N 0.683 116.185 115.700 -0.331 0.000 2.368 152 S HA -0.152 4.338 4.470 0.033 0.000 0.225 152 S C 1.873 176.124 174.600 -0.581 0.000 1.030 152 S CA 1.108 58.969 58.200 -0.564 0.000 0.999 152 S CB -0.690 61.897 63.200 -1.022 0.000 0.844 152 S HN 0.731 nan 8.310 nan 0.000 0.459 153 H N 1.552 120.394 119.070 -0.381 0.000 2.321 153 H HA -0.055 4.520 4.556 0.033 0.000 0.300 153 H C 1.659 176.980 175.328 -0.012 0.000 1.087 153 H CA 1.539 57.602 56.048 0.025 0.000 1.319 153 H CB -0.075 29.788 29.762 0.168 0.000 1.379 153 H HN 0.260 nan 8.280 nan 0.000 0.501 154 E N 0.100 120.168 120.200 -0.219 0.000 2.267 154 E HA -0.102 4.268 4.350 0.033 0.000 0.197 154 E C 1.673 178.126 176.600 -0.246 0.000 0.998 154 E CA 1.570 57.811 56.400 -0.265 0.000 0.830 154 E CB -0.211 29.361 29.700 -0.213 0.000 0.751 154 E HN 0.710 nan 8.360 nan 0.000 0.491 155 T N -3.211 111.210 114.554 -0.221 0.000 3.231 155 T HA 0.118 4.488 4.350 0.033 0.000 0.292 155 T C 0.616 175.432 174.700 0.193 0.000 1.001 155 T CA -0.302 61.769 62.100 -0.049 0.000 0.920 155 T CB 0.249 68.965 68.868 -0.254 0.000 1.140 155 T HN -0.161 nan 8.240 nan 0.000 0.525 156 T N 1.250 115.899 114.554 0.159 0.000 2.916 156 T HA 0.454 4.824 4.350 0.033 0.000 0.303 156 T C 1.272 176.291 174.700 0.533 0.000 1.025 156 T CA 0.387 62.718 62.100 0.385 0.000 1.142 156 T CB 0.381 69.554 68.868 0.508 0.000 0.947 156 T HN 0.457 nan 8.240 nan 0.000 0.544 157 G N 3.250 112.422 108.800 0.620 0.000 3.393 157 G HA2 0.439 4.419 3.960 0.033 0.000 0.255 157 G HA3 0.439 4.419 3.960 0.033 0.000 0.255 157 G C 0.688 175.861 174.900 0.454 0.000 1.097 157 G CA 0.004 45.473 45.100 0.615 0.000 0.780 157 G HN 0.948 nan 8.290 nan 0.000 0.540 158 G N -0.084 108.947 108.800 0.385 0.000 2.634 158 G HA2 0.460 4.440 3.960 0.033 0.000 0.255 158 G HA3 0.460 4.440 3.960 0.033 0.000 0.255 158 G C -0.459 174.509 174.900 0.113 0.000 1.205 158 G CA -0.453 44.667 45.100 0.034 0.000 0.884 158 G HN 0.605 nan 8.290 nan 0.000 0.549 159 W N -1.323 119.766 121.300 -0.352 0.000 3.066 159 W HA 0.561 5.241 4.660 0.033 0.000 0.330 159 W C -2.581 173.775 176.519 -0.272 0.000 1.253 159 W CA -1.863 55.325 57.345 -0.262 0.000 1.187 159 W CB 0.655 29.962 29.460 -0.254 0.000 1.434 159 W HN 0.346 nan 8.180 nan 0.000 0.572 160 P HA -0.126 nan 4.420 nan 0.000 0.216 160 P C 1.230 178.331 177.300 -0.332 0.000 1.150 160 P CA 2.922 65.882 63.100 -0.232 0.000 0.837 160 P CB -0.049 31.605 31.700 -0.078 0.000 0.786 161 T N -3.865 110.504 114.554 -0.308 0.000 3.244 161 T HA 0.555 4.925 4.350 0.033 0.000 0.254 161 T C 0.677 175.010 174.700 -0.611 0.000 1.024 161 T CA -0.541 61.384 62.100 -0.292 0.000 0.920 161 T CB -0.727 68.135 68.868 -0.010 0.000 1.042 161 T HN 0.024 nan 8.240 nan 0.000 0.572 162 A N 2.600 124.601 122.820 -1.364 0.000 2.445 162 A HA 0.531 4.871 4.320 0.033 0.000 0.242 162 A C -2.263 174.924 177.584 -0.662 0.000 1.075 162 A CA -1.487 49.471 52.037 -1.798 0.000 0.777 162 A CB -0.289 17.130 19.000 -2.636 0.000 1.013 162 A HN 0.268 nan 8.150 nan 0.000 0.493 163 P HA 0.039 nan 4.420 nan 0.000 0.260 163 P C -0.355 176.982 177.300 0.061 0.000 1.172 163 P CA 0.750 63.827 63.100 -0.039 0.000 0.760 163 P CB 0.169 31.909 31.700 0.066 0.000 0.773 164 D N 1.123 121.564 120.400 0.068 0.000 3.079 164 D HA -0.173 4.487 4.640 0.033 0.000 0.214 164 D C 0.725 177.049 176.300 0.039 0.000 1.145 164 D CA 1.855 55.917 54.000 0.103 0.000 0.958 164 D CB -1.606 39.334 40.800 0.234 0.000 1.117 164 D HN 0.844 nan 8.370 nan 0.000 0.416 165 G N 0.035 108.780 108.800 -0.092 0.000 2.712 165 G HA2 -0.135 3.845 3.960 0.033 0.000 0.686 165 G HA3 -0.135 3.845 3.960 0.033 0.000 0.686 165 G C -1.783 172.935 174.900 -0.303 0.000 1.321 165 G CA -0.246 44.712 45.100 -0.237 0.000 0.813 165 G HN -0.008 nan 8.290 nan 0.000 0.599 166 P HA 0.008 nan 4.420 nan 0.000 0.225 166 P C 1.173 178.110 177.300 -0.606 0.000 1.148 166 P CA 1.171 63.859 63.100 -0.685 0.000 0.779 166 P CB -0.054 31.094 31.700 -0.920 0.000 0.780 167 F N 0.426 120.192 119.950 -0.307 0.000 2.692 167 F HA 0.131 4.678 4.527 0.033 0.000 0.303 167 F C 1.868 177.691 175.800 0.037 0.000 1.114 167 F CA 0.205 57.823 58.000 -0.635 0.000 1.361 167 F CB -0.990 37.618 39.000 -0.654 0.000 1.063 167 F HN 0.008 nan 8.300 nan 0.000 0.550 168 S N -3.002 112.889 115.700 0.318 0.000 2.539 168 S HA 0.034 4.524 4.470 0.033 0.000 0.221 168 S C 0.566 175.296 174.600 0.218 0.000 0.987 168 S CA -0.453 57.942 58.200 0.326 0.000 0.929 168 S CB -0.559 62.778 63.200 0.227 0.000 0.832 168 S HN 0.365 nan 8.310 nan 0.000 0.492 169 W N 2.741 124.268 121.300 0.379 0.000 3.067 169 W HA 0.587 5.267 4.660 0.033 0.000 0.417 169 W C 1.133 177.917 176.519 0.442 0.000 1.029 169 W CA -0.982 56.574 57.345 0.350 0.000 1.992 169 W CB -0.183 29.401 29.460 0.206 0.000 1.122 169 W HN 0.355 nan 8.180 nan 0.000 0.681 170 G N -0.886 108.279 108.800 0.608 0.000 2.614 170 G HA2 0.103 4.083 3.960 0.033 0.000 0.239 170 G HA3 0.103 4.083 3.960 0.033 0.000 0.239 170 G C -0.427 174.647 174.900 0.290 0.000 1.240 170 G CA 0.134 45.389 45.100 0.258 0.000 0.842 170 G HN 0.378 nan 8.290 nan 0.000 0.584 171 Y N -1.492 118.785 120.300 -0.037 0.000 4.272 171 Y HA -0.237 4.332 4.550 0.033 0.000 0.232 171 Y C 2.061 178.056 175.900 0.158 0.000 1.149 171 Y CA 0.267 58.303 58.100 -0.106 0.000 1.961 171 Y CB -1.832 36.419 38.460 -0.347 0.000 1.611 171 Y HN 0.641 nan 8.280 nan 0.000 0.682 172 c N -0.456 118.294 118.600 0.250 0.000 2.467 172 c HA 0.204 4.794 4.570 0.033 0.000 0.279 172 c C 1.093 175.068 174.090 -0.191 0.000 1.347 172 c CA 0.373 56.751 56.329 0.082 0.000 1.748 172 c CB -0.830 41.748 42.510 0.113 0.000 1.977 172 c HN 0.265 nan 8.230 nan 0.000 0.501 173 F N 0.683 120.745 119.950 0.187 0.000 2.538 173 F HA 0.408 4.954 4.527 0.032 0.000 0.325 173 F C 0.987 176.884 175.800 0.162 0.000 1.066 173 F CA -0.629 57.440 58.000 0.115 0.000 0.946 173 F CB 1.232 40.255 39.000 0.039 0.000 1.199 173 F HN 0.061 nan 8.300 nan 0.000 0.473 174 K N 0.035 120.566 120.400 0.217 0.000 2.450 174 K HA 0.246 4.587 4.320 0.033 0.000 0.206 174 K C -0.505 176.132 176.600 0.061 0.000 1.148 174 K CA -0.090 56.247 56.287 0.083 0.000 1.014 174 K CB 0.746 33.031 32.500 -0.358 0.000 0.966 174 K HN 0.732 nan 8.250 nan 0.000 0.566 175 Q N 0.967 120.823 119.800 0.093 0.000 2.421 175 Q HA 0.283 4.643 4.340 0.033 0.000 0.280 175 Q C -1.389 174.619 176.000 0.013 0.000 1.085 175 Q CA -0.920 54.938 55.803 0.093 0.000 0.807 175 Q CB 1.644 30.451 28.738 0.115 0.000 1.405 175 Q HN 0.145 nan 8.270 nan 0.000 0.419 176 E N 1.535 121.724 120.200 -0.019 0.000 2.529 176 E HA -0.105 4.265 4.350 0.033 0.000 0.259 176 E C -0.674 175.801 176.600 -0.208 0.000 0.966 176 E CA 0.362 56.692 56.400 -0.117 0.000 0.937 176 E CB 0.712 30.386 29.700 -0.044 0.000 0.923 176 E HN 0.382 nan 8.360 nan 0.000 0.468 177 Q N 3.462 123.127 119.800 -0.225 0.000 2.267 177 Q HA 0.061 4.421 4.340 0.033 0.000 0.255 177 Q C -0.473 175.425 176.000 -0.169 0.000 0.923 177 Q CA -0.317 55.360 55.803 -0.210 0.000 0.925 177 Q CB 0.836 29.392 28.738 -0.303 0.000 1.195 177 Q HN 0.601 nan 8.270 nan 0.000 0.417 178 N N 2.487 121.095 118.700 -0.154 0.000 2.669 178 N HA -0.137 4.623 4.740 0.033 0.000 0.266 178 N C -2.434 173.008 175.510 -0.114 0.000 1.024 178 N CA 0.334 53.310 53.050 -0.125 0.000 0.766 178 N CB -0.867 37.566 38.487 -0.091 0.000 0.898 178 N HN 0.448 nan 8.380 nan 0.000 0.548 179 P HA 0.097 nan 4.420 nan 0.000 0.268 179 P C -1.474 175.782 177.300 -0.073 0.000 1.205 179 P CA -0.835 62.233 63.100 -0.053 0.000 0.771 179 P CB 0.507 32.183 31.700 -0.039 0.000 0.858 180 P HA 0.048 nan 4.420 nan 0.000 0.245 180 P C 0.305 177.466 177.300 -0.232 0.000 1.206 180 P CA 0.617 63.642 63.100 -0.125 0.000 0.781 180 P CB 0.666 32.316 31.700 -0.083 0.000 0.994 181 S N -0.961 114.485 115.700 -0.423 0.000 2.596 181 S HA 0.340 4.830 4.470 0.033 0.000 0.270 181 S C -0.334 174.004 174.600 -0.437 0.000 1.155 181 S CA -0.525 57.347 58.200 -0.546 0.000 0.827 181 S CB 1.137 63.775 63.200 -0.936 0.000 1.130 181 S HN -0.304 nan 8.310 nan 0.000 0.467 182 D N 0.584 120.856 120.400 -0.214 0.000 2.349 182 D HA 0.173 4.833 4.640 0.033 0.000 0.215 182 D C -0.439 175.932 176.300 0.119 0.000 1.016 182 D CA 0.569 54.571 54.000 0.004 0.000 0.870 182 D CB -0.294 40.515 40.800 0.015 0.000 0.917 182 D HN 0.575 nan 8.370 nan 0.000 0.524 183 Y N -0.683 119.599 120.300 -0.029 0.000 3.234 183 Y HA -0.280 4.290 4.550 0.032 0.000 0.207 183 Y C 0.462 176.404 175.900 0.071 0.000 1.316 183 Y CA -0.290 57.738 58.100 -0.121 0.000 1.309 183 Y CB -2.316 35.802 38.460 -0.571 0.000 1.408 183 Y HN 0.143 nan 8.280 nan 0.000 0.544 184 c N 2.019 120.758 118.600 0.231 0.000 2.255 184 c HA 0.574 5.164 4.570 0.033 0.000 0.326 184 c C 0.394 174.619 174.090 0.226 0.000 1.258 184 c CA -0.274 56.175 56.329 0.201 0.000 1.676 184 c CB 0.706 43.331 42.510 0.190 0.000 2.314 184 c HN 0.575 nan 8.230 nan 0.000 0.509 185 Q N 7.431 127.396 119.800 0.275 0.000 2.508 185 Q HA 0.417 4.777 4.340 0.033 0.000 0.247 185 Q C -2.444 173.694 176.000 0.231 0.000 1.047 185 Q CA -1.519 54.461 55.803 0.294 0.000 0.783 185 Q CB 1.111 30.121 28.738 0.455 0.000 1.172 185 Q HN 0.592 nan 8.270 nan 0.000 0.515 186 P HA 0.033 nan 4.420 nan 0.000 0.269 186 P C -1.156 176.219 177.300 0.124 0.000 1.209 186 P CA 0.227 63.403 63.100 0.126 0.000 0.776 186 P CB 1.078 32.833 31.700 0.091 0.000 0.876 187 S N 1.326 117.097 115.700 0.118 0.000 2.596 187 S HA 0.571 5.061 4.470 0.033 0.000 0.270 187 S C -2.490 172.122 174.600 0.019 0.000 1.155 187 S CA -1.315 56.931 58.200 0.078 0.000 0.827 187 S CB 1.458 64.731 63.200 0.123 0.000 1.130 187 S HN 0.070 nan 8.310 nan 0.000 0.467 188 P HA 0.076 nan 4.420 nan 0.000 0.217 188 P C 0.850 178.050 177.300 -0.166 0.000 1.151 188 P CA 1.076 64.133 63.100 -0.071 0.000 0.828 188 P CB 0.025 31.683 31.700 -0.070 0.000 0.788 189 E N -1.426 118.606 120.200 -0.280 0.000 2.110 189 E HA -0.120 4.250 4.350 0.033 0.000 0.193 189 E C 0.005 176.087 176.600 -0.864 0.000 0.988 189 E CA 1.070 57.048 56.400 -0.703 0.000 0.804 189 E CB -0.420 28.688 29.700 -0.987 0.000 0.745 189 E HN 0.434 nan 8.360 nan 0.000 0.458 190 W N 0.386 121.707 121.300 0.035 0.000 2.162 190 W HA 0.331 4.998 4.660 0.011 0.000 0.292 190 W C -2.529 173.990 176.519 -0.001 0.000 0.998 190 W CA -2.281 55.077 57.345 0.021 0.000 1.570 190 W CB 0.842 30.325 29.460 0.039 0.000 1.644 190 W HN -0.183 nan 8.180 nan 0.000 0.360 191 P HA 0.074 nan 4.420 nan 0.000 0.271 191 P C 0.104 177.464 177.300 0.100 0.000 1.218 191 P CA -0.104 63.058 63.100 0.103 0.000 0.780 191 P CB 0.798 32.539 31.700 0.067 0.000 0.901 192 c N 2.533 121.186 118.600 0.088 0.000 2.585 192 c HA 0.479 5.069 4.570 0.033 0.000 0.406 192 c C 1.158 175.356 174.090 0.179 0.000 1.312 192 c CA -0.192 56.216 56.329 0.133 0.000 1.924 192 c CB -0.606 41.998 42.510 0.157 0.000 2.578 192 c HN 0.579 nan 8.230 nan 0.000 0.580 193 A N 6.335 129.309 122.820 0.257 0.000 2.409 193 A HA 0.526 4.866 4.320 0.033 0.000 0.267 193 A C -2.136 175.499 177.584 0.085 0.000 1.127 193 A CA -0.869 51.252 52.037 0.141 0.000 0.795 193 A CB -0.238 18.832 19.000 0.117 0.000 1.061 193 A HN 0.728 nan 8.150 nan 0.000 0.502 194 P HA 0.240 nan 4.420 nan 0.000 0.265 194 P C 1.119 178.416 177.300 -0.005 0.000 1.193 194 P CA 1.596 64.712 63.100 0.027 0.000 0.765 194 P CB 0.648 32.362 31.700 0.022 0.000 0.823 195 G N 1.386 110.174 108.800 -0.020 0.000 2.212 195 G HA2 -0.232 3.748 3.960 0.033 0.000 0.266 195 G HA3 -0.232 3.748 3.960 0.033 0.000 0.266 195 G C 0.291 175.128 174.900 -0.105 0.000 0.978 195 G CA -0.164 44.908 45.100 -0.047 0.000 0.632 195 G HN 0.539 nan 8.290 nan 0.000 0.537 196 R N 0.480 120.888 120.500 -0.153 0.000 2.573 196 R HA 0.739 5.099 4.340 0.033 0.000 0.272 196 R C 0.255 176.257 176.300 -0.497 0.000 1.009 196 R CA -0.313 55.577 56.100 -0.350 0.000 1.059 196 R CB 0.867 30.913 30.300 -0.422 0.000 1.112 196 R HN 0.435 nan 8.270 nan 0.000 0.517 197 K N 1.372 121.321 120.400 -0.752 0.000 2.422 197 K HA 0.384 4.724 4.320 0.033 0.000 0.251 197 K C -0.726 175.166 176.600 -1.180 0.000 0.933 197 K CA -0.547 55.309 56.287 -0.717 0.000 0.798 197 K CB 1.935 34.225 32.500 -0.350 0.000 1.238 197 K HN 0.455 nan 8.250 nan 0.000 0.428 198 Y N 0.896 120.919 120.300 -0.461 0.000 2.699 198 Y HA 0.130 4.698 4.550 0.029 0.000 0.282 198 Y C -0.225 175.526 175.900 -0.248 0.000 1.058 198 Y CA -1.136 56.609 58.100 -0.591 0.000 1.194 198 Y CB -0.282 37.890 38.460 -0.480 0.000 1.193 198 Y HN 0.514 nan 8.280 nan 0.000 0.562 199 Y N -1.090 119.246 120.300 0.061 0.000 2.335 199 Y HA 0.573 5.146 4.550 0.038 0.000 0.348 199 Y C 1.067 176.950 175.900 -0.027 0.000 1.280 199 Y CA -1.854 56.284 58.100 0.063 0.000 1.504 199 Y CB -0.016 38.529 38.460 0.142 0.000 1.366 199 Y HN 0.198 nan 8.280 nan 0.000 0.621 200 G N 1.867 110.761 108.800 0.157 0.000 2.305 200 G HA2 0.367 4.347 3.960 0.033 0.000 0.243 200 G HA3 0.367 4.347 3.960 0.033 0.000 0.243 200 G C -0.404 174.616 174.900 0.200 0.000 1.288 200 G CA -0.758 44.384 45.100 0.069 0.000 0.901 200 G HN 0.697 nan 8.290 nan 0.000 0.516 201 R N 1.195 121.772 120.500 0.128 0.000 2.698 201 R HA 0.660 5.020 4.340 0.033 0.000 0.275 201 R C 0.280 176.614 176.300 0.058 0.000 1.001 201 R CA 0.028 56.206 56.100 0.130 0.000 0.896 201 R CB 2.167 32.577 30.300 0.183 0.000 1.218 201 R HN 1.322 nan 8.270 nan 0.000 0.462 202 G N 2.267 111.127 108.800 0.101 0.000 2.760 202 G HA2 -0.193 3.787 3.960 0.033 0.000 0.246 202 G HA3 -0.193 3.787 3.960 0.033 0.000 0.246 202 G C -2.258 172.648 174.900 0.010 0.000 1.359 202 G CA -0.889 44.294 45.100 0.139 0.000 0.861 202 G HN 0.427 nan 8.290 nan 0.000 0.541 203 P HA 0.089 nan 4.420 nan 0.000 0.221 203 P C 1.672 178.768 177.300 -0.340 0.000 1.150 203 P CA 0.949 63.804 63.100 -0.408 0.000 0.800 203 P CB 0.156 31.613 31.700 -0.405 0.000 0.787 204 I N -1.243 119.201 120.570 -0.210 0.000 3.883 204 I HA 0.152 4.343 4.170 0.033 0.000 0.326 204 I C 0.395 176.366 176.117 -0.245 0.000 1.283 204 I CA -0.246 60.897 61.300 -0.261 0.000 1.161 204 I CB -1.142 36.692 38.000 -0.277 0.000 1.012 204 I HN -0.168 nan 8.210 nan 0.000 0.421 205 Q N 0.298 119.998 119.800 -0.167 0.000 2.452 205 Q HA -0.227 4.133 4.340 0.033 0.000 0.318 205 Q C -0.479 175.436 176.000 -0.142 0.000 1.386 205 Q CA 0.340 56.067 55.803 -0.126 0.000 0.872 205 Q CB -1.465 27.192 28.738 -0.135 0.000 1.151 205 Q HN 0.444 nan 8.270 nan 0.000 0.417 206 L N 0.965 122.094 121.223 -0.157 0.000 2.540 206 L HA 0.279 4.639 4.340 0.033 0.000 0.276 206 L C -0.597 176.171 176.870 -0.169 0.000 1.212 206 L CA 1.402 56.103 54.840 -0.231 0.000 0.893 206 L CB 0.754 42.557 42.059 -0.427 0.000 1.138 206 L HN 0.375 nan 8.230 nan 0.000 0.491 207 S N 4.375 120.031 115.700 -0.075 0.000 2.546 207 S HA 0.807 5.297 4.470 0.033 0.000 0.274 207 S C -1.313 173.317 174.600 0.049 0.000 1.121 207 S CA -0.495 57.656 58.200 -0.081 0.000 0.887 207 S CB 1.123 64.046 63.200 -0.461 0.000 1.094 207 S HN 0.545 nan 8.310 nan 0.000 0.474 208 F N 1.882 121.776 119.950 -0.093 0.000 2.164 208 F HA -0.215 4.330 4.527 0.030 0.000 0.455 208 F C 1.426 176.952 175.800 -0.456 0.000 1.290 208 F CA -0.161 57.600 58.000 -0.398 0.000 1.431 208 F CB -0.630 37.665 39.000 -1.175 0.000 3.308 208 F HN 0.800 nan 8.300 nan 0.000 0.575 209 N N 2.609 120.982 118.700 -0.544 0.000 2.091 209 N HA -0.276 4.484 4.740 0.033 0.000 0.193 209 N C 1.462 176.736 175.510 -0.393 0.000 1.021 209 N CA 2.800 55.343 53.050 -0.844 0.000 0.862 209 N CB -0.780 37.180 38.487 -0.878 0.000 1.018 209 N HN 0.736 nan 8.380 nan 0.000 0.429 210 F N -0.357 119.524 119.950 -0.116 0.000 2.699 210 F HA 0.330 4.874 4.527 0.028 0.000 0.298 210 F C 1.456 177.034 175.800 -0.371 0.000 1.154 210 F CA -0.137 57.695 58.000 -0.281 0.000 1.457 210 F CB -0.455 38.539 39.000 -0.011 0.000 1.106 210 F HN -0.130 nan 8.300 nan 0.000 0.585 211 N N -0.490 118.060 118.700 -0.250 0.000 2.499 211 N HA -0.028 4.732 4.740 0.033 0.000 0.182 211 N C 1.514 176.814 175.510 -0.351 0.000 1.034 211 N CA 0.656 53.632 53.050 -0.123 0.000 0.882 211 N CB -0.638 37.883 38.487 0.057 0.000 1.125 211 N HN 0.276 nan 8.380 nan 0.000 0.436 212 Y N 1.942 122.036 120.300 -0.344 0.000 2.165 212 Y HA -0.101 4.465 4.550 0.026 0.000 0.286 212 Y C 2.548 178.194 175.900 -0.423 0.000 1.155 212 Y CA 1.555 59.476 58.100 -0.298 0.000 1.164 212 Y CB -0.828 37.590 38.460 -0.070 0.000 0.978 212 Y HN 0.066 nan 8.280 nan 0.000 0.513 213 G N 0.498 109.045 108.800 -0.422 0.000 2.587 213 G HA2 -0.263 3.717 3.960 0.033 0.000 0.217 213 G HA3 -0.263 3.717 3.960 0.033 0.000 0.217 213 G C -0.543 173.846 174.900 -0.852 0.000 1.240 213 G CA 1.260 45.956 45.100 -0.673 0.000 0.794 213 G HN 0.277 nan 8.290 nan 0.000 0.580 214 P HA -0.065 nan 4.420 nan 0.000 0.215 214 P C 2.153 179.007 177.300 -0.744 0.000 1.153 214 P CA 2.169 64.906 63.100 -0.605 0.000 0.853 214 P CB -0.301 31.236 31.700 -0.272 0.000 0.788 215 A N 0.136 122.162 122.820 -1.324 0.000 1.883 215 A HA -0.102 4.238 4.320 0.033 0.000 0.217 215 A C 2.583 179.740 177.584 -0.713 0.000 1.186 215 A CA 2.253 53.262 52.037 -1.714 0.000 0.624 215 A CB -1.924 16.220 19.000 -1.427 0.000 0.822 215 A HN 0.292 nan 8.150 nan 0.000 0.444 216 G N -0.890 107.659 108.800 -0.417 0.000 2.402 216 G HA2 -0.233 3.747 3.960 0.033 0.000 0.216 216 G HA3 -0.233 3.747 3.960 0.033 0.000 0.216 216 G C 1.733 176.576 174.900 -0.095 0.000 1.162 216 G CA 1.009 46.010 45.100 -0.166 0.000 0.777 216 G HN 0.564 nan 8.290 nan 0.000 0.539 217 R N 0.504 120.957 120.500 -0.079 0.000 2.081 217 R HA 0.008 4.368 4.340 0.033 0.000 0.235 217 R C 2.816 179.125 176.300 0.015 0.000 1.131 217 R CA 1.471 57.587 56.100 0.027 0.000 0.960 217 R CB -0.362 30.020 30.300 0.137 0.000 0.856 217 R HN 0.281 nan 8.270 nan 0.000 0.436 218 A N 1.107 123.910 122.820 -0.028 0.000 1.972 218 A HA -0.107 4.233 4.320 0.033 0.000 0.219 218 A C 1.993 179.603 177.584 0.044 0.000 1.169 218 A CA 1.527 53.603 52.037 0.065 0.000 0.635 218 A CB -0.473 18.656 19.000 0.215 0.000 0.810 218 A HN 0.613 nan 8.150 nan 0.000 0.446 219 I N -5.358 115.213 120.570 0.002 0.000 3.956 219 I HA 0.515 4.705 4.170 0.033 0.000 0.333 219 I C 1.082 177.197 176.117 -0.003 0.000 1.302 219 I CA 0.514 61.825 61.300 0.017 0.000 1.122 219 I CB 0.135 38.181 38.000 0.078 0.000 1.013 219 I HN 0.305 nan 8.210 nan 0.000 0.405 220 G N 1.698 110.498 108.800 -0.001 0.000 2.182 220 G HA2 -0.169 3.811 3.960 0.033 0.000 0.248 220 G HA3 -0.169 3.811 3.960 0.033 0.000 0.248 220 G C -0.195 174.713 174.900 0.013 0.000 1.042 220 G CA 0.185 45.288 45.100 0.006 0.000 0.775 220 G HN 0.370 nan 8.290 nan 0.000 0.501 221 V N -0.128 119.794 119.914 0.013 0.000 2.709 221 V HA 0.494 4.634 4.120 0.033 0.000 0.308 221 V C -0.432 175.680 176.094 0.030 0.000 1.062 221 V CA -0.863 61.452 62.300 0.024 0.000 0.901 221 V CB 2.077 33.917 31.823 0.028 0.000 1.003 221 V HN 0.289 nan 8.190 nan 0.000 0.425 222 D N 3.791 124.217 120.400 0.044 0.000 2.470 222 D HA 0.226 4.886 4.640 0.033 0.000 0.226 222 D C 0.895 177.240 176.300 0.075 0.000 1.196 222 D CA 0.122 54.159 54.000 0.062 0.000 0.979 222 D CB 0.569 41.407 40.800 0.062 0.000 1.059 222 D HN 0.491 nan 8.370 nan 0.000 0.515 223 L N 2.712 123.985 121.223 0.085 0.000 2.418 223 L HA -0.055 4.305 4.340 0.033 0.000 0.218 223 L C 1.973 178.967 176.870 0.208 0.000 1.125 223 L CA -0.005 54.925 54.840 0.149 0.000 0.835 223 L CB -0.085 42.070 42.059 0.159 0.000 0.953 223 L HN 0.356 nan 8.230 nan 0.000 0.454 224 L N -0.492 120.841 121.223 0.184 0.000 2.027 224 L HA -0.135 4.225 4.340 0.033 0.000 0.206 224 L C 2.573 179.571 176.870 0.213 0.000 1.074 224 L CA 1.770 56.754 54.840 0.239 0.000 0.745 224 L CB -0.361 41.825 42.059 0.213 0.000 0.898 224 L HN 0.063 nan 8.230 nan 0.000 0.433 225 S N -0.484 115.292 115.700 0.127 0.000 2.383 225 S HA -0.061 4.429 4.470 0.033 0.000 0.227 225 S C 1.093 175.701 174.600 0.014 0.000 1.026 225 S CA 1.095 59.338 58.200 0.071 0.000 0.981 225 S CB -0.241 62.993 63.200 0.057 0.000 0.818 225 S HN 0.432 nan 8.310 nan 0.000 0.472 226 N N 0.619 119.328 118.700 0.016 0.000 2.723 226 N HA 0.250 5.010 4.740 0.033 0.000 0.290 226 N C -2.350 173.148 175.510 -0.021 0.000 1.882 226 N CA -1.859 51.179 53.050 -0.020 0.000 0.851 226 N CB 1.044 39.536 38.487 0.008 0.000 1.234 226 N HN 0.078 nan 8.380 nan 0.000 0.491 227 P HA -0.073 nan 4.420 nan 0.000 0.220 227 P C 0.515 177.777 177.300 -0.063 0.000 1.148 227 P CA 0.971 63.983 63.100 -0.147 0.000 0.803 227 P CB 0.564 31.790 31.700 -0.790 0.000 0.782 228 D N 0.078 120.396 120.400 -0.137 0.000 2.311 228 D HA -0.083 4.577 4.640 0.033 0.000 0.212 228 D C 2.048 178.358 176.300 0.016 0.000 0.972 228 D CA 0.697 54.654 54.000 -0.073 0.000 0.887 228 D CB -0.227 40.525 40.800 -0.081 0.000 0.915 228 D HN 0.260 nan 8.370 nan 0.000 0.497 229 L N 0.642 121.891 121.223 0.044 0.000 2.127 229 L HA -0.172 4.188 4.340 0.033 0.000 0.211 229 L C 2.471 179.420 176.870 0.131 0.000 1.089 229 L CA 0.559 55.450 54.840 0.084 0.000 0.757 229 L CB -0.372 41.734 42.059 0.078 0.000 0.899 229 L HN -0.049 nan 8.230 nan 0.000 0.434 230 V N -0.272 119.726 119.914 0.140 0.000 2.759 230 V HA -0.196 3.944 4.120 0.033 0.000 0.256 230 V C 2.326 178.522 176.094 0.171 0.000 1.080 230 V CA 1.676 64.069 62.300 0.156 0.000 1.101 230 V CB -0.626 31.276 31.823 0.133 0.000 0.698 230 V HN 0.503 nan 8.190 nan 0.000 0.477 231 A N -0.024 122.851 122.820 0.092 0.000 2.252 231 A HA 0.081 4.421 4.320 0.033 0.000 0.213 231 A C 2.107 179.587 177.584 -0.173 0.000 1.188 231 A CA 0.995 52.984 52.037 -0.079 0.000 0.863 231 A CB -0.118 18.833 19.000 -0.082 0.000 0.893 231 A HN 0.559 nan 8.150 nan 0.000 0.495 232 T N -3.913 110.690 114.554 0.082 0.000 2.985 232 T HA 0.168 4.538 4.350 0.033 0.000 0.254 232 T C -0.047 174.861 174.700 0.346 0.000 1.021 232 T CA 0.390 62.577 62.100 0.146 0.000 0.957 232 T CB 0.213 69.123 68.868 0.070 0.000 1.047 232 T HN 0.158 nan 8.240 nan 0.000 0.511 233 D N 0.758 121.370 120.400 0.354 0.000 2.469 233 D HA 0.606 5.266 4.640 0.033 0.000 0.251 233 D C 0.947 177.323 176.300 0.125 0.000 1.173 233 D CA -0.410 53.712 54.000 0.205 0.000 0.882 233 D CB 1.791 42.667 40.800 0.127 0.000 1.129 233 D HN 0.110 nan 8.370 nan 0.000 0.549 234 A N 2.912 125.595 122.820 -0.229 0.000 2.015 234 A HA -0.090 4.250 4.320 0.033 0.000 0.219 234 A C 1.908 179.520 177.584 0.046 0.000 1.163 234 A CA 1.434 53.167 52.037 -0.507 0.000 0.646 234 A CB -0.207 18.213 19.000 -0.967 0.000 0.806 234 A HN 0.592 nan 8.150 nan 0.000 0.448 235 T N -0.351 114.249 114.554 0.076 0.000 2.737 235 T HA -0.106 4.264 4.350 0.033 0.000 0.265 235 T C 1.892 176.697 174.700 0.176 0.000 1.038 235 T CA 1.587 63.773 62.100 0.142 0.000 1.144 235 T CB -0.370 68.534 68.868 0.060 0.000 0.866 235 T HN 0.165 nan 8.240 nan 0.000 0.434 236 V N 1.186 121.182 119.914 0.138 0.000 2.343 236 V HA -0.173 3.967 4.120 0.033 0.000 0.247 236 V C 2.695 178.895 176.094 0.178 0.000 1.051 236 V CA 1.863 64.249 62.300 0.143 0.000 1.036 236 V CB -0.863 31.029 31.823 0.115 0.000 0.654 236 V HN 0.464 nan 8.190 nan 0.000 0.451 237 S N -0.436 115.382 115.700 0.196 0.000 2.359 237 S HA -0.228 4.262 4.470 0.033 0.000 0.222 237 S C 1.854 176.580 174.600 0.210 0.000 1.038 237 S CA 2.064 60.387 58.200 0.205 0.000 1.051 237 S CB -0.436 62.938 63.200 0.289 0.000 0.944 237 S HN 0.483 nan 8.310 nan 0.000 0.433 238 F N 1.744 121.861 119.950 0.279 0.000 2.161 238 F HA -0.030 4.516 4.527 0.032 0.000 0.300 238 F C 2.382 178.283 175.800 0.169 0.000 1.089 238 F CA 1.339 59.505 58.000 0.276 0.000 1.282 238 F CB -0.349 38.802 39.000 0.251 0.000 1.010 238 F HN 0.200 nan 8.300 nan 0.000 0.485 239 K N -0.453 120.150 120.400 0.338 0.000 2.097 239 K HA -0.170 4.170 4.320 0.033 0.000 0.206 239 K C 2.134 178.901 176.600 0.280 0.000 1.049 239 K CA 1.910 58.386 56.287 0.316 0.000 0.933 239 K CB -0.553 32.139 32.500 0.320 0.000 0.717 239 K HN 0.405 nan 8.250 nan 0.000 0.442 240 T N -1.150 113.543 114.554 0.231 0.000 2.867 240 T HA -0.038 4.332 4.350 0.033 0.000 0.268 240 T C 2.074 176.978 174.700 0.340 0.000 1.057 240 T CA 0.996 63.232 62.100 0.226 0.000 1.136 240 T CB -0.159 68.740 68.868 0.051 0.000 0.874 240 T HN 0.149 nan 8.240 nan 0.000 0.466 241 A N 1.478 124.470 122.820 0.288 0.000 1.929 241 A HA 0.271 4.611 4.320 0.033 0.000 0.216 241 A C 2.419 180.257 177.584 0.422 0.000 1.176 241 A CA 0.976 53.223 52.037 0.350 0.000 0.628 241 A CB -0.803 18.401 19.000 0.341 0.000 0.816 241 A HN 0.524 nan 8.150 nan 0.000 0.444 242 L N -2.256 119.028 121.223 0.101 0.000 2.093 242 L HA -0.185 4.175 4.340 0.033 0.000 0.208 242 L C 2.500 179.063 176.870 -0.512 0.000 1.085 242 L CA 1.578 56.136 54.840 -0.469 0.000 0.755 242 L CB -0.493 40.929 42.059 -1.062 0.000 0.904 242 L HN 0.803 nan 8.230 nan 0.000 0.435 243 W N 0.664 121.707 121.300 -0.429 0.000 2.355 243 W HA -0.311 4.378 4.660 0.047 0.000 0.309 243 W C 2.407 178.928 176.519 0.003 0.000 1.206 243 W CA 1.440 58.710 57.345 -0.124 0.000 1.284 243 W CB -0.573 28.950 29.460 0.105 0.000 1.145 243 W HN 0.085 nan 8.180 nan 0.000 0.502 244 F N 0.327 120.189 119.950 -0.147 0.000 2.095 244 F HA -0.241 4.305 4.527 0.031 0.000 0.298 244 F C 2.364 178.007 175.800 -0.261 0.000 1.104 244 F CA 2.625 60.383 58.000 -0.404 0.000 1.232 244 F CB -1.102 37.890 39.000 -0.013 0.000 0.987 244 F HN 0.116 nan 8.300 nan 0.000 0.475 245 W N 0.389 121.677 121.300 -0.020 0.000 2.363 245 W HA -0.218 4.460 4.660 0.031 0.000 0.296 245 W C 1.558 177.992 176.519 -0.141 0.000 1.212 245 W CA 1.265 58.627 57.345 0.028 0.000 1.260 245 W CB -0.107 29.485 29.460 0.220 0.000 1.131 245 W HN 0.052 nan 8.180 nan 0.000 0.530 246 M N 0.084 119.615 119.600 -0.115 0.000 2.502 246 M HA 0.081 4.581 4.480 0.033 0.000 0.243 246 M C 0.016 176.157 176.300 -0.265 0.000 1.130 246 M CA 0.900 56.108 55.300 -0.152 0.000 1.055 246 M CB -0.801 31.751 32.600 -0.080 0.000 1.457 246 M HN -0.353 nan 8.290 nan 0.000 0.488 247 T N 2.751 116.998 114.554 -0.512 0.000 2.770 247 T HA 0.443 4.813 4.350 0.033 0.000 0.283 247 T C -2.483 171.894 174.700 -0.538 0.000 0.988 247 T CA -1.283 60.499 62.100 -0.529 0.000 0.957 247 T CB 1.842 70.202 68.868 -0.846 0.000 0.930 247 T HN -0.021 nan 8.240 nan 0.000 0.443 248 P HA 0.231 nan 4.420 nan 0.000 0.268 248 P C -0.714 176.393 177.300 -0.322 0.000 1.205 248 P CA -0.334 62.562 63.100 -0.339 0.000 0.771 248 P CB 0.502 32.077 31.700 -0.209 0.000 0.858 249 Q N 1.236 120.830 119.800 -0.344 0.000 2.305 249 Q HA 0.495 4.855 4.340 0.033 0.000 0.271 249 Q C 0.714 176.593 176.000 -0.201 0.000 1.046 249 Q CA -0.645 55.014 55.803 -0.241 0.000 0.798 249 Q CB 2.314 30.900 28.738 -0.253 0.000 1.286 249 Q HN 0.676 nan 8.270 nan 0.000 0.435 250 G N 3.463 112.194 108.800 -0.116 0.000 2.660 250 G HA2 -0.432 3.548 3.960 0.033 0.000 0.321 250 G HA3 -0.432 3.548 3.960 0.033 0.000 0.321 250 G C 0.514 175.361 174.900 -0.087 0.000 1.246 250 G CA 0.838 45.888 45.100 -0.083 0.000 1.000 250 G HN 0.888 nan 8.290 nan 0.000 0.550 251 N N 1.484 120.142 118.700 -0.070 0.000 2.383 251 N HA 0.092 4.852 4.740 0.033 0.000 0.192 251 N C 0.370 175.774 175.510 -0.177 0.000 1.141 251 N CA 0.863 53.901 53.050 -0.020 0.000 0.851 251 N CB 0.121 38.671 38.487 0.106 0.000 0.976 251 N HN 0.707 nan 8.380 nan 0.000 0.465 252 K N 1.803 121.936 120.400 -0.446 0.000 2.185 252 K HA 0.388 4.728 4.320 0.033 0.000 0.269 252 K C -2.287 173.964 176.600 -0.580 0.000 0.987 252 K CA -1.933 53.833 56.287 -0.868 0.000 0.865 252 K CB 1.618 33.559 32.500 -0.933 0.000 1.090 252 K HN 0.112 nan 8.250 nan 0.000 0.450 253 P HA -0.020 nan 4.420 nan 0.000 0.277 253 P C -0.588 176.373 177.300 -0.564 0.000 1.276 253 P CA -0.537 62.267 63.100 -0.493 0.000 0.788 253 P CB 0.613 31.902 31.700 -0.685 0.000 1.114 254 S N -0.821 114.611 115.700 -0.446 0.000 2.564 254 S HA 0.078 4.568 4.470 0.033 0.000 0.278 254 S C 1.381 175.623 174.600 -0.597 0.000 1.333 254 S CA -0.244 57.659 58.200 -0.495 0.000 1.048 254 S CB -0.166 62.843 63.200 -0.317 0.000 0.900 254 S HN 0.369 nan 8.310 nan 0.000 0.505 255 S N 1.664 116.887 115.700 -0.794 0.000 2.392 255 S HA -0.233 4.257 4.470 0.033 0.000 0.232 255 S C 1.603 175.635 174.600 -0.946 0.000 1.041 255 S CA 2.028 59.578 58.200 -1.084 0.000 1.026 255 S CB -0.922 61.192 63.200 -1.810 0.000 0.845 255 S HN 0.998 nan 8.310 nan 0.000 0.465 256 H N 1.855 120.381 119.070 -0.906 0.000 2.290 256 H HA -0.112 4.465 4.556 0.035 0.000 0.298 256 H C 1.634 176.879 175.328 -0.138 0.000 1.087 256 H CA 2.161 58.027 56.048 -0.302 0.000 1.291 256 H CB -0.521 29.197 29.762 -0.073 0.000 1.369 256 H HN 0.205 nan 8.280 nan 0.000 0.492 257 D N -0.386 119.833 120.400 -0.301 0.000 2.144 257 D HA -0.124 4.536 4.640 0.033 0.000 0.199 257 D C 2.503 178.725 176.300 -0.130 0.000 0.984 257 D CA 1.229 55.087 54.000 -0.238 0.000 0.834 257 D CB -0.337 40.411 40.800 -0.086 0.000 0.955 257 D HN 0.297 nan 8.370 nan 0.000 0.465 258 V N 0.864 120.661 119.914 -0.195 0.000 2.261 258 V HA -0.216 3.924 4.120 0.033 0.000 0.246 258 V C 2.391 178.476 176.094 -0.017 0.000 1.047 258 V CA 1.103 63.351 62.300 -0.086 0.000 1.015 258 V CB -0.331 31.313 31.823 -0.298 0.000 0.642 258 V HN 0.130 nan 8.190 nan 0.000 0.446 259 I N 1.016 121.554 120.570 -0.053 0.000 2.493 259 I HA -0.156 4.034 4.170 0.033 0.000 0.254 259 I C 2.273 178.416 176.117 0.044 0.000 1.160 259 I CA 2.030 63.371 61.300 0.068 0.000 1.445 259 I CB -0.326 37.809 38.000 0.225 0.000 1.086 259 I HN 0.545 nan 8.210 nan 0.000 0.433 260 T N -2.734 111.788 114.554 -0.054 0.000 3.107 260 T HA 0.350 4.720 4.350 0.033 0.000 0.249 260 T C 1.431 176.111 174.700 -0.033 0.000 1.096 260 T CA 0.206 62.264 62.100 -0.070 0.000 1.012 260 T CB -0.256 68.491 68.868 -0.202 0.000 0.977 260 T HN 0.524 nan 8.240 nan 0.000 0.527 261 G N 1.953 110.757 108.800 0.007 0.000 2.147 261 G HA2 -0.281 3.699 3.960 0.033 0.000 0.244 261 G HA3 -0.281 3.699 3.960 0.033 0.000 0.244 261 G C 0.700 175.617 174.900 0.029 0.000 1.005 261 G CA 0.153 45.275 45.100 0.037 0.000 0.713 261 G HN 0.569 nan 8.290 nan 0.000 0.515 262 R N -1.892 118.624 120.500 0.026 0.000 2.334 262 R HA 0.247 4.607 4.340 0.033 0.000 0.216 262 R C 0.731 177.095 176.300 0.106 0.000 0.905 262 R CA -0.019 56.099 56.100 0.030 0.000 1.064 262 R CB 0.303 30.595 30.300 -0.014 0.000 1.046 262 R HN 0.421 nan 8.270 nan 0.000 0.508 263 W N 0.964 122.222 121.300 -0.070 0.000 2.433 263 W HA 0.590 5.271 4.660 0.034 0.000 0.315 263 W C -1.130 175.369 176.519 -0.035 0.000 1.087 263 W CA -1.163 56.148 57.345 -0.056 0.000 1.205 263 W CB 0.926 30.346 29.460 -0.067 0.000 1.288 263 W HN -0.122 nan 8.180 nan 0.000 0.504 264 A N 7.594 130.036 122.820 -0.631 0.000 2.342 264 A HA 0.735 5.075 4.320 0.033 0.000 0.323 264 A C -2.547 174.301 177.584 -1.227 0.000 1.125 264 A CA -1.683 49.879 52.037 -0.793 0.000 0.785 264 A CB 0.757 19.532 19.000 -0.375 0.000 1.221 264 A HN 0.493 nan 8.150 nan 0.000 0.463 265 P HA 0.116 nan 4.420 nan 0.000 0.266 265 P C 0.375 177.459 177.300 -0.361 0.000 1.193 265 P CA 0.161 62.733 63.100 -0.880 0.000 0.770 265 P CB 0.604 31.976 31.700 -0.546 0.000 0.836 266 S N 2.673 118.296 115.700 -0.128 0.000 2.614 266 S HA 0.268 4.758 4.470 0.033 0.000 0.265 266 S C -1.622 172.952 174.600 -0.044 0.000 1.303 266 S CA -0.947 57.224 58.200 -0.049 0.000 1.000 266 S CB 0.126 63.349 63.200 0.037 0.000 0.935 266 S HN 0.202 nan 8.310 nan 0.000 0.551 267 P HA -0.211 nan 4.420 nan 0.000 0.217 267 P C 1.646 178.939 177.300 -0.012 0.000 1.158 267 P CA 2.512 65.597 63.100 -0.026 0.000 0.887 267 P CB -0.296 31.394 31.700 -0.017 0.000 0.792 268 A N -0.511 122.314 122.820 0.008 0.000 1.877 268 A HA -0.240 4.100 4.320 0.033 0.000 0.216 268 A C 2.048 179.640 177.584 0.012 0.000 1.186 268 A CA 2.154 54.201 52.037 0.016 0.000 0.620 268 A CB -1.437 17.585 19.000 0.037 0.000 0.822 268 A HN 0.125 nan 8.150 nan 0.000 0.443 269 D N 0.216 120.640 120.400 0.040 0.000 2.116 269 D HA -0.141 4.519 4.640 0.033 0.000 0.193 269 D C 2.258 178.556 176.300 -0.004 0.000 0.998 269 D CA 1.722 55.751 54.000 0.048 0.000 0.836 269 D CB -0.509 40.393 40.800 0.170 0.000 0.951 269 D HN 0.437 nan 8.370 nan 0.000 0.449 270 A N 1.166 123.969 122.820 -0.028 0.000 1.877 270 A HA -0.056 4.284 4.320 0.033 0.000 0.216 270 A C 2.326 179.892 177.584 -0.029 0.000 1.186 270 A CA 2.325 54.337 52.037 -0.041 0.000 0.620 270 A CB -0.726 18.241 19.000 -0.055 0.000 0.822 270 A HN 0.249 nan 8.150 nan 0.000 0.443 271 A N -0.631 122.174 122.820 -0.024 0.000 2.067 271 A HA 0.282 4.622 4.320 0.033 0.000 0.219 271 A C 2.150 179.719 177.584 -0.025 0.000 1.158 271 A CA 1.631 53.656 52.037 -0.021 0.000 0.661 271 A CB -0.604 18.387 19.000 -0.015 0.000 0.801 271 A HN 1.060 nan 8.150 nan 0.000 0.452 272 A N -1.847 120.952 122.820 -0.036 0.000 2.251 272 A HA 0.430 4.770 4.320 0.033 0.000 0.209 272 A C 1.728 179.276 177.584 -0.061 0.000 1.187 272 A CA 1.077 53.080 52.037 -0.057 0.000 0.823 272 A CB -0.795 18.149 19.000 -0.094 0.000 0.846 272 A HN 1.785 nan 8.150 nan 0.000 0.486 273 G N -0.365 108.411 108.800 -0.040 0.000 2.148 273 G HA2 -0.269 3.711 3.960 0.033 0.000 0.254 273 G HA3 -0.269 3.711 3.960 0.033 0.000 0.254 273 G C 0.232 175.115 174.900 -0.028 0.000 0.981 273 G CA 0.203 45.285 45.100 -0.030 0.000 0.670 273 G HN 0.580 nan 8.290 nan 0.000 0.528 274 R N 0.599 121.084 120.500 -0.025 0.000 2.308 274 R HA 0.571 4.931 4.340 0.033 0.000 0.325 274 R C 0.498 176.897 176.300 0.166 0.000 1.161 274 R CA 0.547 56.669 56.100 0.036 0.000 1.022 274 R CB 0.805 31.087 30.300 -0.029 0.000 1.091 274 R HN 0.466 nan 8.270 nan 0.000 0.497 275 A N 4.567 127.470 122.820 0.139 0.000 2.320 275 A HA 0.618 4.958 4.320 0.033 0.000 0.334 275 A C -2.372 175.373 177.584 0.268 0.000 1.147 275 A CA -2.137 49.981 52.037 0.135 0.000 0.820 275 A CB 0.851 19.882 19.000 0.052 0.000 1.218 275 A HN 0.331 nan 8.150 nan 0.000 0.482 276 P HA 0.426 nan 4.420 nan 0.000 0.266 276 P C 0.466 177.884 177.300 0.197 0.000 1.195 276 P CA 1.154 64.473 63.100 0.364 0.000 0.768 276 P CB 0.755 32.609 31.700 0.258 0.000 0.838 277 G N 1.140 110.037 108.800 0.162 0.000 2.356 277 G HA2 -0.070 3.910 3.960 0.033 0.000 0.288 277 G HA3 -0.070 3.910 3.960 0.033 0.000 0.288 277 G C -0.547 174.416 174.900 0.105 0.000 1.302 277 G CA -0.596 44.585 45.100 0.136 0.000 0.887 277 G HN 0.307 nan 8.290 nan 0.000 0.521 278 Y N 1.120 121.390 120.300 -0.049 0.000 2.274 278 Y HA 0.049 4.619 4.550 0.034 0.000 0.290 278 Y C 2.609 178.430 175.900 -0.132 0.000 1.145 278 Y CA 3.207 61.204 58.100 -0.171 0.000 1.203 278 Y CB -0.350 37.924 38.460 -0.310 0.000 0.984 278 Y HN 0.695 nan 8.280 nan 0.000 0.533 279 G N -0.604 108.186 108.800 -0.017 0.000 2.446 279 G HA2 -0.275 3.705 3.960 0.033 0.000 0.217 279 G HA3 -0.275 3.705 3.960 0.033 0.000 0.217 279 G C 1.744 176.550 174.900 -0.157 0.000 1.168 279 G CA 1.492 46.517 45.100 -0.125 0.000 0.771 279 G HN 0.343 nan 8.290 nan 0.000 0.551 280 V N 1.051 120.901 119.914 -0.107 0.000 2.490 280 V HA -0.131 4.009 4.120 0.033 0.000 0.250 280 V C 2.778 178.784 176.094 -0.148 0.000 1.061 280 V CA 1.400 63.641 62.300 -0.098 0.000 1.064 280 V CB -0.321 31.437 31.823 -0.108 0.000 0.670 280 V HN 0.410 nan 8.190 nan 0.000 0.461 281 I N -0.089 120.328 120.570 -0.256 0.000 2.226 281 I HA -0.247 3.944 4.170 0.033 0.000 0.245 281 I C 2.545 178.497 176.117 -0.276 0.000 1.100 281 I CA 1.849 62.953 61.300 -0.326 0.000 1.374 281 I CB -0.702 37.066 38.000 -0.385 0.000 1.057 281 I HN 0.286 nan 8.210 nan 0.000 0.413 282 T N 0.520 114.859 114.554 -0.359 0.000 2.699 282 T HA -0.214 4.156 4.350 0.033 0.000 0.268 282 T C 1.824 176.461 174.700 -0.106 0.000 1.036 282 T CA 1.653 63.599 62.100 -0.257 0.000 1.147 282 T CB -0.401 68.299 68.868 -0.281 0.000 0.862 282 T HN 0.304 nan 8.240 nan 0.000 0.446 283 N N 1.073 119.734 118.700 -0.065 0.000 2.084 283 N HA -0.016 4.744 4.740 0.033 0.000 0.190 283 N C 1.816 177.427 175.510 0.168 0.000 1.030 283 N CA 1.120 54.204 53.050 0.056 0.000 0.849 283 N CB -0.414 38.098 38.487 0.041 0.000 1.012 283 N HN 0.405 nan 8.380 nan 0.000 0.423 284 I N 0.017 120.642 120.570 0.092 0.000 2.163 284 I HA -0.256 3.934 4.170 0.033 0.000 0.243 284 I C 2.141 178.309 176.117 0.084 0.000 1.085 284 I CA 0.807 62.072 61.300 -0.059 0.000 1.347 284 I CB -0.167 37.670 38.000 -0.271 0.000 1.044 284 I HN -0.040 nan 8.210 nan 0.000 0.408 285 V N 0.197 120.163 119.914 0.086 0.000 2.307 285 V HA -0.194 3.946 4.120 0.033 0.000 0.245 285 V C 1.189 177.314 176.094 0.052 0.000 1.045 285 V CA 1.898 64.249 62.300 0.086 0.000 1.024 285 V CB -0.539 31.278 31.823 -0.011 0.000 0.651 285 V HN 0.491 nan 8.190 nan 0.000 0.449 286 N N -1.043 117.685 118.700 0.046 0.000 2.453 286 N HA 0.180 4.940 4.740 0.033 0.000 0.267 286 N C 1.003 176.555 175.510 0.070 0.000 1.482 286 N CA 0.641 53.729 53.050 0.063 0.000 0.841 286 N CB 0.517 39.040 38.487 0.059 0.000 1.408 286 N HN 0.175 nan 8.380 nan 0.000 0.490 287 G N -0.485 108.362 108.800 0.078 0.000 2.448 287 G HA2 -0.158 3.822 3.960 0.033 0.000 0.219 287 G HA3 -0.158 3.822 3.960 0.033 0.000 0.219 287 G C 1.401 176.346 174.900 0.075 0.000 1.127 287 G CA 0.880 46.017 45.100 0.062 0.000 0.766 287 G HN 0.374 nan 8.290 nan 0.000 0.552 288 G N 0.588 109.446 108.800 0.097 0.000 2.469 288 G HA2 -0.169 3.811 3.960 0.033 0.000 0.220 288 G HA3 -0.169 3.811 3.960 0.033 0.000 0.220 288 G C 1.690 176.663 174.900 0.121 0.000 1.136 288 G CA 0.761 45.922 45.100 0.103 0.000 0.759 288 G HN 0.442 nan 8.290 nan 0.000 0.562 289 L N -0.968 120.334 121.223 0.131 0.000 2.286 289 L HA 0.205 4.565 4.340 0.033 0.000 0.203 289 L C 2.627 179.646 176.870 0.248 0.000 1.068 289 L CA 0.583 55.521 54.840 0.163 0.000 0.811 289 L CB 0.037 42.180 42.059 0.140 0.000 0.989 289 L HN 0.236 nan 8.230 nan 0.000 0.467 290 E N -1.370 118.929 120.200 0.164 0.000 2.415 290 E HA 0.064 4.434 4.350 0.033 0.000 0.197 290 E C 0.226 176.761 176.600 -0.109 0.000 1.007 290 E CA -0.128 56.351 56.400 0.132 0.000 0.890 290 E CB 0.590 30.333 29.700 0.071 0.000 0.891 290 E HN 0.351 nan 8.360 nan 0.000 0.496 291 c N 0.256 118.786 118.600 -0.117 0.000 2.397 291 c HA 0.638 5.228 4.570 0.033 0.000 0.343 291 c C 1.489 175.447 174.090 -0.220 0.000 1.188 291 c CA 0.048 56.266 56.329 -0.185 0.000 1.992 291 c CB 0.718 43.173 42.510 -0.092 0.000 2.358 291 c HN 0.660 nan 8.230 nan 0.000 0.518 292 G N 1.330 110.025 108.800 -0.176 0.000 2.157 292 G HA2 -0.203 3.777 3.960 0.033 0.000 0.248 292 G HA3 -0.203 3.777 3.960 0.033 0.000 0.248 292 G C -0.071 174.826 174.900 -0.005 0.000 0.979 292 G CA 0.893 45.953 45.100 -0.067 0.000 0.650 292 G HN 1.320 nan 8.290 nan 0.000 0.529 293 H N -1.714 117.397 119.070 0.068 0.000 2.637 293 H HA 0.577 5.152 4.556 0.033 0.000 0.245 293 H C 1.055 176.397 175.328 0.023 0.000 1.190 293 H CA -0.031 56.041 56.048 0.041 0.000 0.934 293 H CB 0.028 29.810 29.762 0.032 0.000 1.950 293 H HN 1.622 nan 8.280 nan 0.000 0.614 294 G N 0.660 109.484 108.800 0.040 0.000 2.698 294 G HA2 -0.209 3.771 3.960 0.033 0.000 0.225 294 G HA3 -0.209 3.771 3.960 0.033 0.000 0.225 294 G C -2.612 172.116 174.900 -0.285 0.000 1.345 294 G CA -0.854 44.225 45.100 -0.035 0.000 0.871 294 G HN 0.340 nan 8.290 nan 0.000 0.540 295 P HA 0.236 nan 4.420 nan 0.000 0.261 295 P C -0.628 176.465 177.300 -0.345 0.000 1.173 295 P CA 0.688 63.202 63.100 -0.977 0.000 0.760 295 P CB 0.603 31.956 31.700 -0.577 0.000 0.783 296 D N 2.560 122.853 120.400 -0.179 0.000 2.936 296 D HA 0.063 4.723 4.640 0.033 0.000 0.238 296 D C 0.060 176.448 176.300 0.147 0.000 1.248 296 D CA -0.369 53.693 54.000 0.103 0.000 0.903 296 D CB 1.359 42.288 40.800 0.216 0.000 1.544 296 D HN 0.099 nan 8.370 nan 0.000 0.543 297 D N 2.512 122.985 120.400 0.121 0.000 2.182 297 D HA -0.121 4.539 4.640 0.033 0.000 0.201 297 D C 1.780 178.183 176.300 0.171 0.000 0.986 297 D CA 0.990 55.071 54.000 0.136 0.000 0.847 297 D CB 0.305 41.172 40.800 0.113 0.000 0.942 297 D HN 0.448 nan 8.370 nan 0.000 0.467 298 R N 0.253 120.853 120.500 0.166 0.000 2.066 298 R HA -0.051 4.309 4.340 0.033 0.000 0.232 298 R C 2.453 178.733 176.300 -0.034 0.000 1.131 298 R CA 0.727 56.910 56.100 0.138 0.000 0.955 298 R CB -0.445 29.952 30.300 0.162 0.000 0.851 298 R HN 0.071 nan 8.270 nan 0.000 0.432 299 V N 1.177 121.126 119.914 0.058 0.000 2.343 299 V HA -0.241 3.899 4.120 0.033 0.000 0.247 299 V C 2.446 178.612 176.094 0.120 0.000 1.051 299 V CA 1.992 64.324 62.300 0.053 0.000 1.036 299 V CB -0.806 31.113 31.823 0.160 0.000 0.654 299 V HN 0.424 nan 8.190 nan 0.000 0.451 300 A N 0.279 123.230 122.820 0.218 0.000 1.933 300 A HA -0.274 4.066 4.320 0.033 0.000 0.218 300 A C 2.231 179.914 177.584 0.165 0.000 1.175 300 A CA 2.015 54.177 52.037 0.209 0.000 0.628 300 A CB -0.820 18.310 19.000 0.216 0.000 0.814 300 A HN 0.614 nan 8.150 nan 0.000 0.444 301 N N -0.119 118.712 118.700 0.219 0.000 2.120 301 N HA -0.186 4.574 4.740 0.033 0.000 0.188 301 N C 1.948 177.645 175.510 0.311 0.000 1.024 301 N CA 1.447 54.712 53.050 0.359 0.000 0.852 301 N CB -0.194 38.586 38.487 0.487 0.000 1.003 301 N HN 0.540 nan 8.380 nan 0.000 0.424 302 R N 0.410 121.020 120.500 0.183 0.000 2.091 302 R HA -0.042 4.318 4.340 0.033 0.000 0.238 302 R C 2.469 178.975 176.300 0.343 0.000 1.136 302 R CA 1.277 57.536 56.100 0.266 0.000 0.959 302 R CB -0.292 30.038 30.300 0.050 0.000 0.856 302 R HN 0.321 nan 8.270 nan 0.000 0.437 303 I N 0.088 120.791 120.570 0.221 0.000 2.163 303 I HA -0.219 3.971 4.170 0.033 0.000 0.243 303 I C 2.599 178.576 176.117 -0.233 0.000 1.085 303 I CA 1.611 62.954 61.300 0.072 0.000 1.347 303 I CB -0.815 37.228 38.000 0.072 0.000 1.044 303 I HN 0.340 nan 8.210 nan 0.000 0.408 304 G N 0.579 109.052 108.800 -0.545 0.000 2.440 304 G HA2 -0.256 3.724 3.960 0.033 0.000 0.218 304 G HA3 -0.256 3.724 3.960 0.033 0.000 0.218 304 G C 1.506 175.537 174.900 -1.449 0.000 1.154 304 G CA 0.595 44.807 45.100 -1.479 0.000 0.767 304 G HN 0.174 nan 8.290 nan 0.000 0.552 305 F N -0.337 119.079 119.950 -0.890 0.000 2.069 305 F HA -0.034 4.514 4.527 0.035 0.000 0.298 305 F C 2.413 177.801 175.800 -0.687 0.000 1.113 305 F CA 1.096 58.704 58.000 -0.653 0.000 1.214 305 F CB -0.957 37.899 39.000 -0.240 0.000 0.978 305 F HN 0.185 nan 8.300 nan 0.000 0.474 306 Y N 1.219 121.346 120.300 -0.289 0.000 2.151 306 Y HA -0.311 4.259 4.550 0.034 0.000 0.284 306 Y C 2.386 178.130 175.900 -0.260 0.000 1.166 306 Y CA 1.942 59.855 58.100 -0.312 0.000 1.163 306 Y CB -0.917 37.054 38.460 -0.815 0.000 0.974 306 Y HN 0.216 nan 8.280 nan 0.000 0.511 307 Q N -0.443 119.111 119.800 -0.410 0.000 2.084 307 Q HA -0.228 4.132 4.340 0.033 0.000 0.202 307 Q C 2.463 178.316 176.000 -0.244 0.000 0.978 307 Q CA 1.789 57.369 55.803 -0.373 0.000 0.844 307 Q CB -0.325 28.234 28.738 -0.299 0.000 0.898 307 Q HN 0.449 nan 8.270 nan 0.000 0.426 308 R N -0.262 120.089 120.500 -0.248 0.000 2.081 308 R HA -0.182 4.178 4.340 0.033 0.000 0.235 308 R C 1.812 178.179 176.300 0.112 0.000 1.131 308 R CA 1.365 57.417 56.100 -0.080 0.000 0.960 308 R CB -0.062 30.194 30.300 -0.074 0.000 0.856 308 R HN 0.254 nan 8.270 nan 0.000 0.436 309 Y N 0.069 120.405 120.300 0.061 0.000 2.163 309 Y HA -0.180 4.390 4.550 0.033 0.000 0.288 309 Y C 2.627 178.656 175.900 0.215 0.000 1.136 309 Y CA 0.213 58.409 58.100 0.159 0.000 1.147 309 Y CB -1.122 37.493 38.460 0.258 0.000 0.987 309 Y HN 0.158 nan 8.280 nan 0.000 0.509 310 C N -0.072 119.325 119.300 0.161 0.000 2.413 310 C HA -0.151 4.329 4.460 0.033 0.000 0.276 310 C C 3.068 178.103 174.990 0.075 0.000 1.248 310 C CA 1.235 60.269 59.018 0.027 0.000 1.742 310 C CB -1.564 25.986 27.740 -0.318 0.000 2.017 310 C HN 0.744 nan 8.230 nan 0.000 0.481 311 G N 0.593 109.404 108.800 0.019 0.000 2.553 311 G HA2 -0.235 3.745 3.960 0.033 0.000 0.218 311 G HA3 -0.235 3.745 3.960 0.033 0.000 0.218 311 G C 1.881 176.813 174.900 0.053 0.000 1.195 311 G CA 1.429 46.543 45.100 0.023 0.000 0.779 311 G HN 0.655 nan 8.290 nan 0.000 0.577 312 A N -0.210 122.651 122.820 0.069 0.000 1.972 312 A HA 0.190 4.530 4.320 0.033 0.000 0.219 312 A C 2.083 179.627 177.584 -0.067 0.000 1.169 312 A CA 1.198 53.224 52.037 -0.018 0.000 0.635 312 A CB -0.431 18.527 19.000 -0.069 0.000 0.810 312 A HN 0.322 nan 8.150 nan 0.000 0.446 313 F N -0.299 119.658 119.950 0.011 0.000 2.802 313 F HA 0.268 4.815 4.527 0.033 0.000 0.300 313 F C 1.858 177.655 175.800 -0.005 0.000 1.168 313 F CA 0.686 58.689 58.000 0.004 0.000 1.433 313 F CB -0.153 38.856 39.000 0.015 0.000 1.115 313 F HN 0.363 nan 8.300 nan 0.000 0.582 314 G N 1.803 110.689 108.800 0.144 0.000 2.221 314 G HA2 -0.299 3.681 3.960 0.033 0.000 0.265 314 G HA3 -0.299 3.681 3.960 0.033 0.000 0.265 314 G C 0.191 175.132 174.900 0.068 0.000 1.041 314 G CA 0.558 45.705 45.100 0.078 0.000 0.807 314 G HN 0.518 nan 8.290 nan 0.000 0.502 315 I N -3.241 117.369 120.570 0.066 0.000 3.108 315 I HA 0.920 5.110 4.170 0.033 0.000 0.312 315 I C 0.639 176.741 176.117 -0.025 0.000 1.095 315 I CA -1.119 60.193 61.300 0.020 0.000 1.000 315 I CB 1.795 39.801 38.000 0.009 0.000 1.229 315 I HN 0.183 nan 8.210 nan 0.000 0.454 316 G N 0.526 109.306 108.800 -0.035 0.000 2.507 316 G HA2 0.404 4.384 3.960 0.033 0.000 0.271 316 G HA3 0.404 4.384 3.960 0.033 0.000 0.271 316 G C 0.747 175.587 174.900 -0.100 0.000 1.189 316 G CA 0.117 45.181 45.100 -0.060 0.000 0.859 316 G HN 0.885 nan 8.290 nan 0.000 0.542 317 T N -1.616 112.844 114.554 -0.157 0.000 3.067 317 T HA 0.386 4.756 4.350 0.033 0.000 0.261 317 T C 1.453 176.195 174.700 0.071 0.000 1.110 317 T CA 0.943 62.908 62.100 -0.225 0.000 1.113 317 T CB -0.463 68.205 68.868 -0.333 0.000 0.917 317 T HN 2.228 nan 8.240 nan 0.000 0.499 318 G N 0.033 108.861 108.800 0.047 0.000 2.828 318 G HA2 0.277 4.257 3.960 0.033 0.000 0.463 318 G HA3 0.277 4.257 3.960 0.033 0.000 0.463 318 G C 0.006 174.961 174.900 0.091 0.000 1.394 318 G CA -0.576 44.575 45.100 0.085 0.000 0.862 318 G HN 0.919 nan 8.290 nan 0.000 0.540 319 G N -1.613 107.237 108.800 0.084 0.000 2.642 319 G HA2 0.607 4.587 3.960 0.033 0.000 0.291 319 G HA3 0.607 4.587 3.960 0.033 0.000 0.291 319 G C 0.373 175.325 174.900 0.087 0.000 1.345 319 G CA 0.495 45.638 45.100 0.072 0.000 1.043 319 G HN 1.770 nan 8.290 nan 0.000 0.528 320 N N -0.949 117.787 118.700 0.060 0.000 2.714 320 N HA -0.130 4.630 4.740 0.033 0.000 0.253 320 N C 1.226 176.768 175.510 0.053 0.000 1.024 320 N CA 0.433 53.510 53.050 0.046 0.000 0.726 320 N CB -0.894 37.627 38.487 0.057 0.000 0.908 320 N HN 0.437 nan 8.380 nan 0.000 0.542 321 L N -0.821 120.433 121.223 0.052 0.000 2.240 321 L HA -0.085 4.275 4.340 0.033 0.000 0.211 321 L C 1.109 177.983 176.870 0.007 0.000 1.106 321 L CA 1.090 55.993 54.840 0.105 0.000 0.793 321 L CB -0.119 41.998 42.059 0.098 0.000 0.927 321 L HN 0.395 nan 8.230 nan 0.000 0.446 322 D N -2.069 118.216 120.400 -0.193 0.000 2.449 322 D HA 0.223 4.883 4.640 0.033 0.000 0.250 322 D C 0.243 176.306 176.300 -0.395 0.000 1.050 322 D CA -0.713 52.976 54.000 -0.520 0.000 1.024 322 D CB 1.383 41.432 40.800 -1.252 0.000 1.218 322 D HN 0.091 nan 8.370 nan 0.000 0.566 323 c N -0.809 117.521 118.600 -0.450 0.000 2.969 323 c HA 0.411 5.001 4.570 0.033 0.000 0.260 323 c C 0.886 174.899 174.090 -0.128 0.000 1.618 323 c CA -0.776 55.415 56.329 -0.230 0.000 1.774 323 c CB -1.897 40.509 42.510 -0.172 0.000 3.063 323 c HN 0.563 nan 8.230 nan 0.000 0.506 324 Y N 2.426 122.679 120.300 -0.077 0.000 2.256 324 Y HA -0.044 4.526 4.550 0.034 0.000 0.288 324 Y C 1.932 177.784 175.900 -0.081 0.000 1.155 324 Y CA 1.304 59.348 58.100 -0.093 0.000 1.203 324 Y CB -0.549 37.886 38.460 -0.041 0.000 0.980 324 Y HN 0.526 nan 8.280 nan 0.000 0.530 325 N N -0.244 118.503 118.700 0.077 0.000 2.200 325 N HA 0.055 4.815 4.740 0.033 0.000 0.224 325 N C -0.362 175.141 175.510 -0.012 0.000 1.179 325 N CA 0.068 53.140 53.050 0.036 0.000 0.877 325 N CB 0.462 38.976 38.487 0.045 0.000 1.072 325 N HN 0.424 nan 8.380 nan 0.000 0.519 326 Q N 0.844 120.616 119.800 -0.046 0.000 2.230 326 Q HA 0.281 4.641 4.340 0.033 0.000 0.253 326 Q C 0.059 176.003 176.000 -0.094 0.000 0.919 326 Q CA -0.526 55.225 55.803 -0.087 0.000 0.908 326 Q CB 2.174 30.834 28.738 -0.131 0.000 1.245 326 Q HN 0.045 nan 8.270 nan 0.000 0.437 327 R N 2.791 123.229 120.500 -0.105 0.000 2.489 327 R HA 0.116 4.476 4.340 0.033 0.000 0.287 327 R C -2.293 173.915 176.300 -0.153 0.000 1.053 327 R CA -1.316 54.727 56.100 -0.096 0.000 1.036 327 R CB 0.218 30.468 30.300 -0.084 0.000 0.966 327 R HN 0.312 nan 8.270 nan 0.000 0.432 328 P HA -0.056 nan 4.420 nan 0.000 0.266 328 P C -0.093 177.173 177.300 -0.056 0.000 1.195 328 P CA 0.209 63.275 63.100 -0.058 0.000 0.768 328 P CB 0.320 32.035 31.700 0.026 0.000 0.838 329 F N 0.486 120.427 119.950 -0.016 0.000 2.126 329 F HA -0.181 4.367 4.527 0.036 0.000 0.299 329 F C 1.882 177.676 175.800 -0.008 0.000 1.096 329 F CA 1.567 59.556 58.000 -0.019 0.000 1.255 329 F CB -0.604 38.367 39.000 -0.048 0.000 0.997 329 F HN 0.378 nan 8.300 nan 0.000 0.479 330 N N 0.000 118.822 118.700 0.203 0.000 1.763 330 N HA 0.000 4.760 4.740 0.033 0.000 0.220 330 N CA 0.000 53.121 53.050 0.118 0.000 0.885 330 N CB 0.000 38.545 38.487 0.097 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667