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 1tny_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.003 58.000 0.005 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.293 123.664 121.223 0.248 0.000 2.433 56 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 56 L C 0.481 177.468 176.870 0.194 0.000 1.120 56 L CA 0.121 55.046 54.840 0.141 0.000 0.879 56 L CB -0.028 42.047 42.059 0.027 0.000 1.232 56 L HN 0.308 nan 8.230 nan 0.000 0.454 57 S N 3.655 119.449 115.700 0.157 0.000 2.568 57 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 57 S C 1.472 176.135 174.600 0.105 0.000 1.338 57 S CA -0.290 57.977 58.200 0.111 0.000 1.045 57 S CB 0.448 63.684 63.200 0.060 0.000 0.873 57 S HN 0.729 nan 8.310 nan 0.000 0.516 58 L N 2.196 123.369 121.223 -0.084 0.000 2.265 58 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 58 L C 1.240 177.856 176.870 -0.424 0.000 1.117 58 L CA 1.472 56.027 54.840 -0.476 0.000 0.782 58 L CB -0.330 41.513 42.059 -0.360 0.000 0.914 58 L HN 0.806 nan 8.230 nan 0.000 0.441 59 D N -3.130 117.173 120.400 -0.162 0.000 2.431 59 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 59 D C 0.772 177.062 176.300 -0.018 0.000 1.130 59 D CA -0.166 53.777 54.000 -0.095 0.000 0.834 59 D CB 0.093 40.858 40.800 -0.059 0.000 0.985 59 D HN -0.072 nan 8.370 nan 0.000 0.504 60 S N 1.453 117.172 115.700 0.030 0.000 2.549 60 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 60 S C -0.959 173.688 174.600 0.079 0.000 1.320 60 S CA -1.053 57.187 58.200 0.067 0.000 1.058 60 S CB 0.989 64.250 63.200 0.101 0.000 0.882 60 S HN -0.025 nan 8.310 nan 0.000 0.498 61 P HA -0.080 nan 4.420 nan 0.000 0.219 61 P C 0.924 178.256 177.300 0.054 0.000 1.146 61 P CA 1.294 64.421 63.100 0.045 0.000 0.808 61 P CB -0.488 31.228 31.700 0.026 0.000 0.779 62 T N -5.271 109.313 114.554 0.050 0.000 3.206 62 T HA 0.067 4.417 4.350 -0.000 0.000 0.253 62 T C 0.383 175.099 174.700 0.026 0.000 1.042 62 T CA -0.762 61.352 62.100 0.024 0.000 0.931 62 T CB -1.284 67.580 68.868 -0.007 0.000 1.029 62 T HN -0.027 nan 8.240 nan 0.000 0.564 63 Y N 1.820 122.096 120.300 -0.040 0.000 2.597 63 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 63 Y C -0.537 175.321 175.900 -0.070 0.000 1.216 63 Y CA -0.271 57.795 58.100 -0.056 0.000 1.463 63 Y CB 0.544 38.980 38.460 -0.039 0.000 1.303 63 Y HN 0.055 nan 8.280 nan 0.000 0.576 64 V N 7.449 126.847 119.914 -0.860 0.000 2.638 64 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 64 V C -0.314 175.303 176.094 -0.795 0.000 1.052 64 V CA -1.290 60.663 62.300 -0.578 0.000 0.885 64 V CB 1.645 33.233 31.823 -0.390 0.000 0.999 64 V HN 0.706 nan 8.190 nan 0.000 0.424 65 L N 3.405 124.424 121.223 -0.340 0.000 2.506 65 L HA 0.093 4.433 4.340 -0.000 0.000 0.281 65 L C 1.169 177.833 176.870 -0.344 0.000 1.228 65 L CA 0.268 55.000 54.840 -0.180 0.000 0.850 65 L CB 0.080 42.142 42.059 0.005 0.000 1.110 65 L HN 0.695 nan 8.230 nan 0.000 0.496 66 Y N 1.196 121.199 120.300 -0.495 0.000 2.274 66 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 66 Y C 2.506 177.962 175.900 -0.741 0.000 1.145 66 Y CA 1.457 59.043 58.100 -0.857 0.000 1.203 66 Y CB -0.223 37.339 38.460 -1.497 0.000 0.984 66 Y HN 0.572 nan 8.280 nan 0.000 0.533 67 R N -0.093 120.249 120.500 -0.263 0.000 2.241 67 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 67 R C 0.324 176.632 176.300 0.013 0.000 1.101 67 R CA 1.878 58.003 56.100 0.041 0.000 0.995 67 R CB -0.252 30.152 30.300 0.174 0.000 0.870 67 R HN 0.167 nan 8.270 nan 0.000 0.463 68 D N 0.427 120.783 120.400 -0.074 0.000 2.402 68 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 68 D C -0.282 175.966 176.300 -0.087 0.000 1.128 68 D CA 0.048 54.012 54.000 -0.060 0.000 0.833 68 D CB 0.385 41.142 40.800 -0.071 0.000 0.971 68 D HN 0.212 nan 8.370 nan 0.000 0.503 69 R N 0.433 120.875 120.500 -0.096 0.000 2.294 69 R HA 0.526 4.866 4.340 -0.000 0.000 0.319 69 R C 0.974 177.304 176.300 0.049 0.000 0.984 69 R CA -0.343 55.726 56.100 -0.052 0.000 0.861 69 R CB 1.730 31.993 30.300 -0.062 0.000 1.104 69 R HN -0.124 nan 8.270 nan 0.000 0.451 70 A N 3.376 126.200 122.820 0.006 0.000 1.883 70 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 70 A C 1.475 179.058 177.584 -0.002 0.000 1.186 70 A CA 1.554 53.595 52.037 0.005 0.000 0.624 70 A CB -0.236 18.749 19.000 -0.025 0.000 0.822 70 A HN 0.788 nan 8.150 nan 0.000 0.444 71 E N -1.398 118.774 120.200 -0.046 0.000 2.331 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 71 E C 0.845 177.255 176.600 -0.316 0.000 1.008 71 E CA 1.165 57.447 56.400 -0.197 0.000 0.843 71 E CB -0.340 29.190 29.700 -0.284 0.000 0.761 71 E HN 0.911 nan 8.360 nan 0.000 0.507 72 W N -0.475 120.825 121.300 -0.000 0.000 2.991 72 W HA 0.535 5.195 4.660 -0.000 0.000 0.391 72 W C 1.719 178.315 176.519 0.129 0.000 1.054 72 W CA -0.060 57.333 57.345 0.080 0.000 1.856 72 W CB 0.158 29.637 29.460 0.032 0.000 1.132 72 W HN 0.051 nan 8.180 nan 0.000 0.601 73 A N 1.186 124.132 122.820 0.210 0.000 1.940 73 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 73 A C 1.847 179.521 177.584 0.151 0.000 1.176 73 A CA 2.272 54.407 52.037 0.165 0.000 0.631 73 A CB -0.637 18.413 19.000 0.084 0.000 0.814 73 A HN 0.344 nan 8.150 nan 0.000 0.446 74 D N -0.853 119.615 120.400 0.114 0.000 2.371 74 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 74 D C 0.387 176.756 176.300 0.114 0.000 0.986 74 D CA 0.273 54.323 54.000 0.083 0.000 0.899 74 D CB -0.210 40.609 40.800 0.032 0.000 0.902 74 D HN 0.280 nan 8.370 nan 0.000 0.530 75 I N 1.663 122.360 120.570 0.213 0.000 2.377 75 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 75 I C -0.134 176.054 176.117 0.118 0.000 0.987 75 I CA -0.785 60.639 61.300 0.206 0.000 1.185 75 I CB 1.519 39.758 38.000 0.398 0.000 1.341 75 I HN -0.191 nan 8.210 nan 0.000 0.455 76 D N 8.341 128.740 120.400 -0.002 0.000 2.313 76 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 76 D C -2.079 174.072 176.300 -0.249 0.000 1.142 76 D CA -0.938 53.012 54.000 -0.083 0.000 0.847 76 D CB 1.410 42.181 40.800 -0.048 0.000 1.082 76 D HN 0.256 nan 8.370 nan 0.000 0.480 77 P HA 0.003 nan 4.420 nan 0.000 0.268 77 P C -0.329 176.796 177.300 -0.291 0.000 1.205 77 P CA -0.271 62.448 63.100 -0.635 0.000 0.771 77 P CB 1.038 32.285 31.700 -0.754 0.000 0.858 78 V N 5.825 125.595 119.914 -0.240 0.000 2.347 78 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 78 V C -1.593 174.449 176.094 -0.086 0.000 1.021 78 V CA -1.797 60.423 62.300 -0.134 0.000 0.847 78 V CB 1.147 32.897 31.823 -0.121 0.000 0.990 78 V HN 0.613 nan 8.190 nan 0.000 0.444 79 P HA 0.222 nan 4.420 nan 0.000 0.278 79 P C -1.132 176.168 177.300 0.000 0.000 1.258 79 P CA -0.600 62.492 63.100 -0.013 0.000 0.811 79 P CB 1.205 32.902 31.700 -0.004 0.000 1.063 80 Q N 1.854 121.667 119.800 0.022 0.000 2.241 80 Q HA 0.338 4.678 4.340 -0.000 0.000 0.254 80 Q C -1.011 175.005 176.000 0.027 0.000 0.917 80 Q CA -0.616 55.203 55.803 0.026 0.000 0.919 80 Q CB 0.431 29.194 28.738 0.042 0.000 1.237 80 Q HN 0.484 nan 8.270 nan 0.000 0.434 81 N N 1.129 119.840 118.700 0.019 0.000 2.410 81 N HA 0.263 5.003 4.740 -0.000 0.000 0.287 81 N C -1.614 173.904 175.510 0.014 0.000 1.044 81 N CA -0.769 52.290 53.050 0.016 0.000 0.881 81 N CB 1.782 40.275 38.487 0.009 0.000 1.405 81 N HN 0.453 nan 8.380 nan 0.000 0.490 82 D N 1.785 122.193 120.400 0.013 0.000 2.460 82 D HA 0.275 4.914 4.640 -0.000 0.000 0.229 82 D C 0.968 177.271 176.300 0.005 0.000 1.170 82 D CA 0.385 54.390 54.000 0.009 0.000 0.827 82 D CB 0.139 40.943 40.800 0.006 0.000 0.973 82 D HN 0.876 nan 8.370 nan 0.000 0.496 83 G N 1.356 110.159 108.800 0.005 0.000 2.698 83 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 83 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 83 G C -1.481 173.419 174.900 0.001 0.000 1.352 83 G CA -0.646 44.456 45.100 0.003 0.000 0.879 83 G HN 0.166 nan 8.290 nan 0.000 0.567 84 P HA 0.133 nan 4.420 nan 0.000 0.215 84 P C 0.843 178.141 177.300 -0.003 0.000 1.153 84 P CA 1.762 64.861 63.100 -0.001 0.000 0.853 84 P CB 0.104 31.803 31.700 -0.001 0.000 0.788 85 S N 0.577 116.274 115.700 -0.004 0.000 2.399 85 S HA 0.283 4.753 4.470 -0.000 0.000 0.215 85 S C -2.474 172.121 174.600 -0.008 0.000 1.456 85 S CA -1.066 57.130 58.200 -0.006 0.000 1.199 85 S CB 0.466 63.663 63.200 -0.006 0.000 1.063 85 S HN 0.128 nan 8.310 nan 0.000 0.476 86 P HA 0.139 nan 4.420 nan 0.000 0.265 86 P C -0.724 176.566 177.300 -0.018 0.000 1.193 86 P CA -0.109 62.983 63.100 -0.013 0.000 0.765 86 P CB 0.649 32.339 31.700 -0.017 0.000 0.823 87 V N 3.604 123.508 119.914 -0.016 0.000 2.513 87 V HA 0.086 4.206 4.120 -0.000 0.000 0.299 87 V C 0.750 176.829 176.094 -0.026 0.000 1.035 87 V CA -0.801 61.488 62.300 -0.019 0.000 0.889 87 V CB 1.640 33.456 31.823 -0.012 0.000 0.988 87 V HN 0.469 nan 8.190 nan 0.000 0.440 88 V N 2.906 122.800 119.914 -0.033 0.000 5.578 88 V HA -0.232 3.887 4.120 -0.000 0.000 0.275 88 V C 0.603 176.661 176.094 -0.060 0.000 0.642 88 V CA 1.058 63.333 62.300 -0.042 0.000 0.613 88 V CB -1.677 30.128 31.823 -0.030 0.000 0.301 88 V HN 1.053 nan 8.190 nan 0.000 0.782 89 Q N 0.490 120.246 119.800 -0.072 0.000 2.286 89 Q HA 0.571 4.910 4.340 -0.000 0.000 0.257 89 Q C -0.105 175.789 176.000 -0.177 0.000 0.941 89 Q CA -0.501 55.242 55.803 -0.100 0.000 0.912 89 Q CB 1.051 29.741 28.738 -0.080 0.000 1.192 89 Q HN 0.741 nan 8.270 nan 0.000 0.410 90 I N 5.074 125.475 120.570 -0.281 0.000 2.353 90 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 90 I C -0.055 175.615 176.117 -0.745 0.000 0.992 90 I CA -1.011 59.985 61.300 -0.507 0.000 1.268 90 I CB 0.999 38.616 38.000 -0.640 0.000 1.387 90 I HN 0.555 nan 8.210 nan 0.000 0.478 91 I N 4.551 124.777 120.570 -0.573 0.000 2.441 91 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 91 I C -0.975 174.776 176.117 -0.611 0.000 1.049 91 I CA 0.055 61.083 61.300 -0.454 0.000 1.381 91 I CB -0.144 37.719 38.000 -0.229 0.000 1.409 91 I HN 0.284 nan 8.210 nan 0.000 0.523 92 Y N 3.409 123.613 120.300 -0.160 0.000 2.409 92 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 92 Y C 0.921 176.797 175.900 -0.040 0.000 1.033 92 Y CA -0.922 57.062 58.100 -0.192 0.000 1.094 92 Y CB 2.002 40.346 38.460 -0.193 0.000 1.210 92 Y HN 0.821 nan 8.280 nan 0.000 0.456 93 S N 0.692 116.518 115.700 0.209 0.000 2.608 93 S HA 0.074 4.543 4.470 -0.000 0.000 0.261 93 S C 0.930 175.654 174.600 0.206 0.000 1.314 93 S CA -0.693 57.612 58.200 0.174 0.000 0.992 93 S CB 1.019 64.323 63.200 0.172 0.000 0.935 93 S HN 0.742 nan 8.310 nan 0.000 0.564 94 E N 1.268 121.558 120.200 0.150 0.000 2.058 94 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 94 E C 1.945 178.649 176.600 0.172 0.000 0.997 94 E CA 1.452 57.939 56.400 0.145 0.000 0.801 94 E CB -0.337 29.431 29.700 0.113 0.000 0.746 94 E HN 0.668 nan 8.360 nan 0.000 0.450 95 K N -0.272 120.228 120.400 0.166 0.000 2.009 95 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 95 K C 2.216 178.909 176.600 0.155 0.000 1.049 95 K CA 1.177 57.556 56.287 0.155 0.000 0.929 95 K CB -0.435 32.099 32.500 0.056 0.000 0.714 95 K HN 0.065 nan 8.250 nan 0.000 0.440 96 F N 1.764 121.750 119.950 0.060 0.000 2.043 96 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 96 F C 2.768 178.583 175.800 0.025 0.000 1.121 96 F CA 1.650 59.677 58.000 0.044 0.000 1.199 96 F CB -0.081 38.958 39.000 0.065 0.000 0.968 96 F HN -0.055 nan 8.300 nan 0.000 0.478 97 R N 0.215 120.927 120.500 0.353 0.000 2.127 97 R HA -0.223 4.116 4.340 -0.000 0.000 0.238 97 R C 1.913 178.311 176.300 0.164 0.000 1.134 97 R CA 2.041 58.273 56.100 0.220 0.000 0.975 97 R CB -0.616 29.802 30.300 0.196 0.000 0.865 97 R HN 0.443 nan 8.270 nan 0.000 0.447 98 D N -0.679 119.815 120.400 0.157 0.000 2.084 98 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 98 D C 1.814 178.145 176.300 0.052 0.000 0.990 98 D CA 1.531 55.625 54.000 0.156 0.000 0.826 98 D CB 0.103 41.005 40.800 0.170 0.000 0.971 98 D HN 0.064 nan 8.370 nan 0.000 0.453 99 V N -0.205 119.652 119.914 -0.096 0.000 2.287 99 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 99 V C 2.037 177.859 176.094 -0.453 0.000 1.053 99 V CA 1.732 63.765 62.300 -0.444 0.000 1.027 99 V CB -0.810 30.719 31.823 -0.491 0.000 0.646 99 V HN 0.331 nan 8.190 nan 0.000 0.447 100 Y N 0.132 120.307 120.300 -0.208 0.000 2.439 100 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 100 Y C 2.380 178.257 175.900 -0.039 0.000 1.130 100 Y CA 1.301 59.335 58.100 -0.110 0.000 1.254 100 Y CB -0.249 38.131 38.460 -0.134 0.000 1.000 100 Y HN 0.311 nan 8.280 nan 0.000 0.554 101 D N -1.368 119.067 120.400 0.059 0.000 2.178 101 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 101 D C 1.585 177.765 176.300 -0.200 0.000 0.974 101 D CA 1.356 55.334 54.000 -0.036 0.000 0.841 101 D CB -0.280 40.503 40.800 -0.028 0.000 0.953 101 D HN 0.345 nan 8.370 nan 0.000 0.478 102 Y N -0.659 119.504 120.300 -0.228 0.000 2.365 102 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 102 Y C 1.985 177.710 175.900 -0.292 0.000 1.119 102 Y CA 0.221 58.131 58.100 -0.316 0.000 1.203 102 Y CB -0.305 37.766 38.460 -0.647 0.000 1.026 102 Y HN -0.086 nan 8.280 nan 0.000 0.549 103 F N 1.075 120.827 119.950 -0.328 0.000 2.102 103 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 103 F C 2.199 177.858 175.800 -0.235 0.000 1.105 103 F CA 1.548 59.349 58.000 -0.332 0.000 1.239 103 F CB -0.353 38.356 39.000 -0.484 0.000 0.991 103 F HN -0.177 nan 8.300 nan 0.000 0.474 104 R N 0.245 120.606 120.500 -0.232 0.000 2.091 104 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 104 R C 2.475 178.587 176.300 -0.314 0.000 1.136 104 R CA 1.312 57.244 56.100 -0.281 0.000 0.959 104 R CB -0.930 29.311 30.300 -0.098 0.000 0.856 104 R HN 0.420 nan 8.270 nan 0.000 0.437 105 A N 0.670 123.337 122.820 -0.256 0.000 1.845 105 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 105 A C 2.381 179.861 177.584 -0.173 0.000 1.195 105 A CA 1.569 53.489 52.037 -0.194 0.000 0.616 105 A CB -0.731 18.154 19.000 -0.193 0.000 0.832 105 A HN 0.120 nan 8.150 nan 0.000 0.443 106 V N 0.202 120.019 119.914 -0.162 0.000 2.332 106 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 106 V C 2.504 178.378 176.094 -0.366 0.000 1.055 106 V CA 1.797 64.031 62.300 -0.110 0.000 1.038 106 V CB -0.715 31.138 31.823 0.049 0.000 0.651 106 V HN 0.583 nan 8.190 nan 0.000 0.450 107 L N 0.060 120.823 121.223 -0.765 0.000 2.017 107 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 107 L C 2.555 179.137 176.870 -0.479 0.000 1.073 107 L CA 2.489 56.731 54.840 -0.996 0.000 0.745 107 L CB -0.845 40.462 42.059 -1.253 0.000 0.894 107 L HN 0.499 nan 8.230 nan 0.000 0.432 108 Q N -0.119 119.480 119.800 -0.335 0.000 2.234 108 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 108 Q C 1.624 177.557 176.000 -0.111 0.000 0.980 108 Q CA 1.445 57.139 55.803 -0.181 0.000 0.869 108 Q CB 0.101 28.751 28.738 -0.147 0.000 0.912 108 Q HN 0.471 nan 8.270 nan 0.000 0.436 109 R N 0.063 120.501 120.500 -0.102 0.000 2.393 109 R HA 0.049 4.389 4.340 -0.000 0.000 0.244 109 R C -0.174 176.129 176.300 0.005 0.000 0.920 109 R CA 0.386 56.465 56.100 -0.034 0.000 1.076 109 R CB 0.314 30.606 30.300 -0.014 0.000 1.119 109 R HN 0.156 nan 8.270 nan 0.000 0.524 110 D N 2.947 123.344 120.400 -0.006 0.000 2.702 110 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 110 D C -0.463 175.950 176.300 0.189 0.000 1.164 110 D CA 0.851 54.926 54.000 0.124 0.000 0.638 110 D CB -0.761 40.106 40.800 0.112 0.000 1.041 110 D HN 0.451 nan 8.370 nan 0.000 0.422 111 E N 0.701 121.017 120.200 0.193 0.000 2.104 111 E HA 0.006 4.356 4.350 -0.000 0.000 0.278 111 E C 0.192 176.930 176.600 0.229 0.000 1.127 111 E CA -0.417 56.089 56.400 0.176 0.000 0.897 111 E CB 0.398 30.183 29.700 0.142 0.000 1.043 111 E HN 0.054 nan 8.360 nan 0.000 0.410 112 R N 3.251 123.818 120.500 0.112 0.000 4.680 112 R HA 0.096 4.436 4.340 -0.000 0.000 0.222 112 R C -0.072 176.236 176.300 0.013 0.000 1.803 112 R CA -0.087 56.029 56.100 0.025 0.000 1.560 112 R CB -0.699 29.589 30.300 -0.019 0.000 1.412 112 R HN 0.431 nan 8.270 nan 0.000 0.815 113 S N -1.269 114.467 115.700 0.060 0.000 2.730 113 S HA 0.299 4.769 4.470 -0.000 0.000 0.284 113 S C 0.944 175.582 174.600 0.064 0.000 1.153 113 S CA -0.821 57.399 58.200 0.033 0.000 0.995 113 S CB 2.184 65.391 63.200 0.011 0.000 1.058 113 S HN 0.145 nan 8.310 nan 0.000 0.552 114 E N 0.830 121.053 120.200 0.039 0.000 2.158 114 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 114 E C 2.228 178.935 176.600 0.177 0.000 0.982 114 E CA 0.764 57.217 56.400 0.089 0.000 0.823 114 E CB -0.165 29.558 29.700 0.039 0.000 0.766 114 E HN 0.810 nan 8.360 nan 0.000 0.468 115 R N 0.086 120.649 120.500 0.105 0.000 2.115 115 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 115 R C 2.190 178.765 176.300 0.458 0.000 1.100 115 R CA 1.199 57.407 56.100 0.180 0.000 0.980 115 R CB -0.414 29.724 30.300 -0.271 0.000 0.875 115 R HN -0.011 nan 8.270 nan 0.000 0.445 116 A N 1.329 124.380 122.820 0.385 0.000 1.898 116 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 116 A C 1.988 179.796 177.584 0.374 0.000 1.181 116 A CA 1.025 53.356 52.037 0.490 0.000 0.620 116 A CB -0.701 18.571 19.000 0.454 0.000 0.819 116 A HN 0.437 nan 8.150 nan 0.000 0.442 117 F N 0.950 120.974 119.950 0.123 0.000 2.126 117 F HA -0.172 4.354 4.527 -0.000 0.000 0.299 117 F C 2.110 177.922 175.800 0.020 0.000 1.096 117 F CA 2.164 60.176 58.000 0.020 0.000 1.255 117 F CB -0.186 38.790 39.000 -0.040 0.000 0.997 117 F HN 0.135 nan 8.300 nan 0.000 0.479 118 K N -0.309 120.126 120.400 0.059 0.000 2.148 118 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 118 K C 1.947 178.541 176.600 -0.010 0.000 1.050 118 K CA 1.286 57.549 56.287 -0.040 0.000 0.942 118 K CB -0.514 32.081 32.500 0.159 0.000 0.724 118 K HN 0.277 nan 8.250 nan 0.000 0.446 119 L N 1.594 122.898 121.223 0.135 0.000 2.083 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 119 L C 2.314 179.079 176.870 -0.175 0.000 1.083 119 L CA 2.104 56.953 54.840 0.015 0.000 0.752 119 L CB -0.993 41.076 42.059 0.017 0.000 0.899 119 L HN 0.282 nan 8.230 nan 0.000 0.433 120 T N -2.920 111.539 114.554 -0.159 0.000 2.833 120 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 120 T C 2.094 176.525 174.700 -0.448 0.000 1.054 120 T CA 1.315 63.230 62.100 -0.308 0.000 1.135 120 T CB -0.603 68.120 68.868 -0.242 0.000 0.869 120 T HN 0.453 nan 8.240 nan 0.000 0.466 121 R N 1.157 121.397 120.500 -0.435 0.000 2.091 121 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 121 R C 1.745 177.889 176.300 -0.260 0.000 1.136 121 R CA 2.010 57.886 56.100 -0.374 0.000 0.959 121 R CB -0.405 29.669 30.300 -0.376 0.000 0.856 121 R HN 0.385 nan 8.270 nan 0.000 0.437 122 D N 0.091 120.345 120.400 -0.244 0.000 2.123 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 122 D C 1.735 177.803 176.300 -0.387 0.000 0.976 122 D CA 1.398 55.261 54.000 -0.228 0.000 0.831 122 D CB -0.253 40.472 40.800 -0.124 0.000 0.974 122 D HN 0.352 nan 8.370 nan 0.000 0.469 123 A N 0.746 123.227 122.820 -0.566 0.000 1.933 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 123 A C 2.334 179.634 177.584 -0.473 0.000 1.175 123 A CA 0.885 52.438 52.037 -0.807 0.000 0.628 123 A CB -0.692 17.583 19.000 -1.208 0.000 0.814 123 A HN 0.201 nan 8.150 nan 0.000 0.444 124 I N -0.904 119.387 120.570 -0.464 0.000 2.394 124 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 124 I C 2.492 178.500 176.117 -0.183 0.000 1.136 124 I CA 1.544 62.613 61.300 -0.386 0.000 1.425 124 I CB -0.228 37.432 38.000 -0.566 0.000 1.079 124 I HN 0.510 nan 8.210 nan 0.000 0.425 125 E N 1.191 121.286 120.200 -0.174 0.000 2.150 125 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 125 E C 2.315 178.857 176.600 -0.097 0.000 0.985 125 E CA 0.809 57.148 56.400 -0.101 0.000 0.814 125 E CB 0.136 29.778 29.700 -0.096 0.000 0.752 125 E HN 0.466 nan 8.360 nan 0.000 0.466 126 L N 0.027 121.140 121.223 -0.184 0.000 2.131 126 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 126 L C 0.777 177.665 176.870 0.029 0.000 1.087 126 L CA 0.529 55.240 54.840 -0.214 0.000 0.767 126 L CB 0.090 41.700 42.059 -0.749 0.000 0.917 126 L HN 0.096 nan 8.230 nan 0.000 0.441 127 N N -0.793 117.921 118.700 0.025 0.000 2.969 127 N HA 0.199 4.939 4.740 -0.000 0.000 0.230 127 N C 0.036 175.595 175.510 0.082 0.000 1.397 127 N CA 0.152 53.268 53.050 0.109 0.000 0.762 127 N CB 1.101 39.678 38.487 0.149 0.000 1.495 127 N HN 0.019 nan 8.380 nan 0.000 0.583 128 A N 1.804 124.701 122.820 0.129 0.000 2.248 128 A HA 0.262 4.582 4.320 -0.000 0.000 0.210 128 A C 1.641 179.473 177.584 0.414 0.000 1.174 128 A CA 1.224 53.435 52.037 0.290 0.000 0.750 128 A CB -0.251 18.920 19.000 0.284 0.000 0.780 128 A HN 0.660 nan 8.150 nan 0.000 0.478 129 A N -0.399 122.575 122.820 0.257 0.000 2.275 129 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 129 A C 0.972 178.715 177.584 0.264 0.000 1.201 129 A CA -0.161 52.033 52.037 0.260 0.000 0.843 129 A CB -0.277 18.838 19.000 0.192 0.000 0.873 129 A HN 0.392 nan 8.150 nan 0.000 0.492 130 N N 1.073 119.887 118.700 0.189 0.000 2.421 130 N HA 0.053 4.792 4.740 -0.000 0.000 0.260 130 N C 0.788 176.406 175.510 0.179 0.000 1.173 130 N CA -0.168 52.915 53.050 0.054 0.000 0.960 130 N CB 0.130 38.584 38.487 -0.054 0.000 1.273 130 N HN 0.527 nan 8.380 nan 0.000 0.497 131 Y N 2.145 122.614 120.300 0.282 0.000 2.256 131 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 131 Y C 1.821 177.941 175.900 0.367 0.000 1.155 131 Y CA 1.057 59.364 58.100 0.345 0.000 1.203 131 Y CB -0.972 37.617 38.460 0.215 0.000 0.980 131 Y HN 0.222 nan 8.280 nan 0.000 0.530 132 T N 0.642 115.179 114.554 -0.029 0.000 2.746 132 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 132 T C 2.073 176.997 174.700 0.374 0.000 1.039 132 T CA 1.749 63.985 62.100 0.227 0.000 1.142 132 T CB -0.692 68.217 68.868 0.067 0.000 0.866 132 T HN 0.291 nan 8.240 nan 0.000 0.444 133 V N -0.098 119.913 119.914 0.162 0.000 2.287 133 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 133 V C 2.088 178.226 176.094 0.074 0.000 1.053 133 V CA 1.565 63.858 62.300 -0.012 0.000 1.027 133 V CB -0.728 30.770 31.823 -0.542 0.000 0.646 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.609 120.785 121.300 0.156 0.000 2.363 134 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 134 W C 2.659 179.348 176.519 0.285 0.000 1.212 134 W CA 1.680 59.102 57.345 0.129 0.000 1.260 134 W CB -0.540 28.983 29.460 0.105 0.000 1.131 134 W HN 0.389 nan 8.180 nan 0.000 0.530 135 H N -0.926 118.455 119.070 0.518 0.000 2.293 135 H HA -0.259 4.297 4.556 -0.000 0.000 0.300 135 H C 1.958 177.549 175.328 0.438 0.000 1.082 135 H CA 2.121 58.444 56.048 0.459 0.000 1.308 135 H CB -1.008 29.012 29.762 0.430 0.000 1.375 135 H HN 0.096 nan 8.280 nan 0.000 0.495 136 F N 1.436 121.450 119.950 0.108 0.000 2.126 136 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 136 F C 2.807 178.677 175.800 0.116 0.000 1.096 136 F CA 1.869 59.890 58.000 0.034 0.000 1.255 136 F CB -0.451 38.658 39.000 0.182 0.000 0.997 136 F HN 0.132 nan 8.300 nan 0.000 0.479 137 R N 0.174 120.777 120.500 0.173 0.000 2.096 137 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 137 R C 2.420 178.864 176.300 0.240 0.000 1.127 137 R CA 1.421 57.600 56.100 0.132 0.000 0.968 137 R CB -0.192 30.154 30.300 0.075 0.000 0.861 137 R HN 0.265 nan 8.270 nan 0.000 0.440 138 R N -0.352 120.335 120.500 0.312 0.000 2.090 138 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 138 R C 2.271 178.741 176.300 0.283 0.000 1.110 138 R CA 1.251 57.609 56.100 0.430 0.000 0.973 138 R CB -0.148 30.429 30.300 0.463 0.000 0.869 138 R HN 0.091 nan 8.270 nan 0.000 0.440 139 V N 1.719 121.653 119.914 0.032 0.000 2.287 139 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 139 V C 2.318 178.337 176.094 -0.125 0.000 1.053 139 V CA 1.719 63.974 62.300 -0.076 0.000 1.027 139 V CB -0.419 31.279 31.823 -0.207 0.000 0.646 139 V HN 0.298 nan 8.190 nan 0.000 0.447 140 L N -0.917 120.174 121.223 -0.220 0.000 2.056 140 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 140 L C 2.444 179.231 176.870 -0.139 0.000 1.078 140 L CA 1.384 56.106 54.840 -0.197 0.000 0.749 140 L CB -0.595 41.377 42.059 -0.146 0.000 0.901 140 L HN 0.299 nan 8.230 nan 0.000 0.433 141 L N -0.533 120.692 121.223 0.002 0.000 2.043 141 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 141 L C 2.883 179.695 176.870 -0.097 0.000 1.075 141 L CA 1.459 56.294 54.840 -0.009 0.000 0.752 141 L CB -0.431 41.810 42.059 0.304 0.000 0.891 141 L HN 0.240 nan 8.230 nan 0.000 0.432 142 R N -0.903 119.536 120.500 -0.102 0.000 2.055 142 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 142 R C 2.555 178.755 176.300 -0.167 0.000 1.143 142 R CA 1.464 57.438 56.100 -0.209 0.000 0.945 142 R CB -0.318 29.838 30.300 -0.240 0.000 0.841 142 R HN 0.186 nan 8.270 nan 0.000 0.429 143 S N 1.204 116.823 115.700 -0.136 0.000 2.372 143 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 143 S C 1.680 176.200 174.600 -0.134 0.000 1.044 143 S CA 1.270 59.398 58.200 -0.120 0.000 1.050 143 S CB -0.180 62.955 63.200 -0.108 0.000 0.901 143 S HN 0.256 nan 8.310 nan 0.000 0.447 144 L N 0.947 122.064 121.223 -0.177 0.000 2.612 144 L HA 0.173 4.513 4.340 -0.000 0.000 0.230 144 L C 0.116 176.868 176.870 -0.197 0.000 1.140 144 L CA 0.028 54.751 54.840 -0.196 0.000 0.896 144 L CB -0.628 41.262 42.059 -0.282 0.000 1.065 144 L HN 0.291 nan 8.230 nan 0.000 0.447 145 Q N 0.937 120.630 119.800 -0.178 0.000 2.431 145 Q HA -0.175 4.164 4.340 -0.000 0.000 0.344 145 Q C -0.328 175.575 176.000 -0.162 0.000 1.384 145 Q CA 0.566 56.274 55.803 -0.158 0.000 0.984 145 Q CB -0.956 27.707 28.738 -0.125 0.000 1.204 145 Q HN 0.346 nan 8.270 nan 0.000 0.392 146 K N 1.087 121.365 120.400 -0.203 0.000 2.219 146 K HA 0.088 4.408 4.320 -0.000 0.000 0.258 146 K C 0.166 176.708 176.600 -0.096 0.000 1.008 146 K CA -0.471 55.689 56.287 -0.211 0.000 0.928 146 K CB 0.445 32.730 32.500 -0.357 0.000 0.983 146 K HN 0.145 nan 8.250 nan 0.000 0.484 147 D N 2.518 122.876 120.400 -0.070 0.000 2.349 147 D HA -0.022 4.618 4.640 -0.000 0.000 0.266 147 D C 0.998 177.314 176.300 0.025 0.000 1.293 147 D CA 0.151 54.139 54.000 -0.021 0.000 0.926 147 D CB 0.221 41.009 40.800 -0.019 0.000 1.090 147 D HN 0.359 nan 8.370 nan 0.000 0.502 148 L N 2.824 124.078 121.223 0.051 0.000 2.265 148 L HA -0.173 4.166 4.340 -0.000 0.000 0.215 148 L C 2.087 179.001 176.870 0.073 0.000 1.117 148 L CA 0.706 55.608 54.840 0.103 0.000 0.782 148 L CB -0.200 41.950 42.059 0.151 0.000 0.914 148 L HN 0.424 nan 8.230 nan 0.000 0.441 149 Q N -0.055 119.771 119.800 0.043 0.000 2.224 149 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 149 Q C 2.244 178.262 176.000 0.030 0.000 0.970 149 Q CA 1.385 57.203 55.803 0.025 0.000 0.865 149 Q CB 0.019 28.765 28.738 0.012 0.000 0.922 149 Q HN 0.293 nan 8.270 nan 0.000 0.445 150 E N -0.377 119.848 120.200 0.042 0.000 2.072 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 150 E C 1.699 178.361 176.600 0.103 0.000 0.982 150 E CA 1.152 57.584 56.400 0.054 0.000 0.803 150 E CB -0.136 29.588 29.700 0.039 0.000 0.755 150 E HN 0.531 nan 8.360 nan 0.000 0.453 151 E N -0.167 120.115 120.200 0.137 0.000 2.153 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 151 E C 1.973 178.682 176.600 0.181 0.000 0.988 151 E CA 1.400 57.939 56.400 0.232 0.000 0.811 151 E CB -0.266 29.592 29.700 0.263 0.000 0.746 151 E HN 0.286 nan 8.360 nan 0.000 0.466 152 M N 0.522 120.159 119.600 0.063 0.000 2.159 152 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 152 M C 1.523 177.784 176.300 -0.066 0.000 1.063 152 M CA 1.155 56.429 55.300 -0.043 0.000 1.110 152 M CB -0.978 31.580 32.600 -0.069 0.000 1.374 152 M HN 0.147 nan 8.290 nan 0.000 0.411 153 N N -0.303 118.399 118.700 0.004 0.000 2.142 153 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 153 N C 1.651 177.187 175.510 0.042 0.000 1.023 153 N CA 1.050 54.101 53.050 0.002 0.000 0.852 153 N CB -0.751 37.756 38.487 0.033 0.000 0.998 153 N HN 0.356 nan 8.380 nan 0.000 0.424 154 Y N 1.561 121.851 120.300 -0.017 0.000 2.070 154 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 154 Y C 2.292 178.189 175.900 -0.005 0.000 1.148 154 Y CA 1.211 59.315 58.100 0.007 0.000 1.125 154 Y CB -0.775 37.718 38.460 0.057 0.000 0.975 154 Y HN -0.050 nan 8.280 nan 0.000 0.492 155 I N 0.408 120.912 120.570 -0.110 0.000 2.361 155 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 155 I C 2.233 178.125 176.117 -0.376 0.000 1.133 155 I CA 1.235 62.365 61.300 -0.282 0.000 1.413 155 I CB -0.617 37.298 38.000 -0.142 0.000 1.073 155 I HN 0.394 nan 8.210 nan 0.000 0.424 156 I N -0.007 120.357 120.570 -0.344 0.000 2.286 156 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 156 I C 2.508 178.536 176.117 -0.148 0.000 1.115 156 I CA 1.283 62.354 61.300 -0.381 0.000 1.392 156 I CB -0.633 37.170 38.000 -0.329 0.000 1.065 156 I HN 0.274 nan 8.210 nan 0.000 0.418 157 A N 1.162 123.896 122.820 -0.144 0.000 1.872 157 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 157 A C 2.235 179.730 177.584 -0.148 0.000 1.187 157 A CA 1.033 53.011 52.037 -0.099 0.000 0.614 157 A CB -0.495 18.464 19.000 -0.068 0.000 0.826 157 A HN 0.247 nan 8.150 nan 0.000 0.442 158 I N 0.271 120.681 120.570 -0.266 0.000 2.163 158 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 158 I C 2.442 178.425 176.117 -0.223 0.000 1.085 158 I CA 1.589 62.733 61.300 -0.261 0.000 1.347 158 I CB -1.147 36.641 38.000 -0.354 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.558 120.952 120.570 -0.293 0.000 2.286 159 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 159 I C 2.393 178.396 176.117 -0.189 0.000 1.115 159 I CA 1.236 62.325 61.300 -0.353 0.000 1.392 159 I CB -0.352 37.326 38.000 -0.536 0.000 1.065 159 I HN 0.289 nan 8.210 nan 0.000 0.418 160 E N 0.676 120.821 120.200 -0.092 0.000 2.153 160 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 160 E C 2.350 178.918 176.600 -0.054 0.000 0.988 160 E CA 1.486 57.853 56.400 -0.056 0.000 0.811 160 E CB -0.068 29.623 29.700 -0.016 0.000 0.746 160 E HN 0.637 nan 8.360 nan 0.000 0.466 161 E N 0.943 121.105 120.200 -0.062 0.000 2.170 161 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 161 E C 0.897 177.475 176.600 -0.037 0.000 0.981 161 E CA 0.687 57.062 56.400 -0.041 0.000 0.830 161 E CB -0.125 29.551 29.700 -0.040 0.000 0.775 161 E HN 0.243 nan 8.360 nan 0.000 0.470 162 Q N -0.253 119.508 119.800 -0.065 0.000 3.075 162 Q HA 0.168 4.508 4.340 -0.000 0.000 0.318 162 Q C -2.200 173.752 176.000 -0.080 0.000 0.907 162 Q CA -1.421 54.350 55.803 -0.052 0.000 0.882 162 Q CB 1.976 30.689 28.738 -0.042 0.000 1.386 162 Q HN 0.298 nan 8.270 nan 0.000 0.408 163 P HA -0.117 nan 4.420 nan 0.000 0.239 163 P C 0.272 177.677 177.300 0.175 0.000 1.184 163 P CA 0.795 63.946 63.100 0.085 0.000 0.760 163 P CB 0.423 32.181 31.700 0.097 0.000 0.884 164 K N -0.330 120.076 120.400 0.011 0.000 2.455 164 K HA 0.148 4.468 4.320 -0.000 0.000 0.206 164 K C 0.441 176.865 176.600 -0.293 0.000 1.027 164 K CA -0.328 55.901 56.287 -0.097 0.000 1.113 164 K CB 0.032 32.572 32.500 0.067 0.000 0.850 164 K HN 0.109 nan 8.250 nan 0.000 0.503 165 N N 0.583 119.140 118.700 -0.239 0.000 2.434 165 N HA 0.053 4.793 4.740 -0.000 0.000 0.272 165 N C 0.521 175.932 175.510 -0.164 0.000 1.040 165 N CA 0.022 52.997 53.050 -0.125 0.000 0.956 165 N CB 0.617 39.074 38.487 -0.051 0.000 1.108 165 N HN -0.064 nan 8.380 nan 0.000 0.481 166 Y N 2.501 122.806 120.300 0.008 0.000 2.200 166 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 166 Y C 2.099 178.044 175.900 0.075 0.000 1.137 166 Y CA 1.342 59.511 58.100 0.115 0.000 1.163 166 Y CB 0.135 38.686 38.460 0.151 0.000 0.988 166 Y HN 0.571 nan 8.280 nan 0.000 0.518 167 Q N -0.232 119.665 119.800 0.161 0.000 2.096 167 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 167 Q C 2.527 178.283 176.000 -0.407 0.000 0.982 167 Q CA 2.013 57.794 55.803 -0.036 0.000 0.850 167 Q CB -0.969 27.774 28.738 0.009 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.422 168 V N -3.364 116.255 119.914 -0.491 0.000 2.427 168 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 168 V C 1.621 177.403 176.094 -0.519 0.000 1.051 168 V CA 1.399 63.259 62.300 -0.733 0.000 1.048 168 V CB -1.027 30.424 31.823 -0.620 0.000 0.666 168 V HN 0.346 nan 8.190 nan 0.000 0.456 169 W N 0.278 121.410 121.300 -0.279 0.000 2.418 169 W HA 0.013 4.673 4.660 -0.000 0.000 0.292 169 W C 2.687 179.105 176.519 -0.168 0.000 1.213 169 W CA 1.476 58.686 57.345 -0.226 0.000 1.283 169 W CB -0.512 28.872 29.460 -0.126 0.000 1.119 169 W HN 0.445 nan 8.180 nan 0.000 0.542 170 H N -1.349 117.741 119.070 0.033 0.000 2.353 170 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 170 H C 2.098 177.343 175.328 -0.139 0.000 1.090 170 H CA 2.491 58.518 56.048 -0.036 0.000 1.327 170 H CB -0.606 29.155 29.762 -0.002 0.000 1.383 170 H HN 0.155 nan 8.280 nan 0.000 0.508 171 H N 0.356 119.161 119.070 -0.441 0.000 2.319 171 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 171 H C 2.627 177.678 175.328 -0.462 0.000 1.092 171 H CA 2.142 57.883 56.048 -0.513 0.000 1.302 171 H CB -0.148 29.226 29.762 -0.648 0.000 1.373 171 H HN 0.273 nan 8.280 nan 0.000 0.497 172 R N 0.225 120.482 120.500 -0.405 0.000 2.096 172 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 172 R C 2.559 178.696 176.300 -0.273 0.000 1.127 172 R CA 1.618 57.486 56.100 -0.386 0.000 0.968 172 R CB -0.176 29.861 30.300 -0.438 0.000 0.861 172 R HN 0.326 nan 8.270 nan 0.000 0.440 173 R N 0.055 120.410 120.500 -0.241 0.000 2.096 173 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 173 R C 2.024 178.047 176.300 -0.461 0.000 1.127 173 R CA 1.545 57.441 56.100 -0.340 0.000 0.968 173 R CB -0.129 29.843 30.300 -0.546 0.000 0.861 173 R HN 0.119 nan 8.270 nan 0.000 0.440 174 V N 1.428 120.974 119.914 -0.614 0.000 2.343 174 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 174 V C 2.386 177.969 176.094 -0.852 0.000 1.051 174 V CA 1.666 63.513 62.300 -0.754 0.000 1.036 174 V CB -0.397 30.854 31.823 -0.953 0.000 0.654 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 L N -0.439 120.346 121.223 -0.731 0.000 2.017 175 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 175 L C 2.496 179.311 176.870 -0.091 0.000 1.073 175 L CA 1.284 55.860 54.840 -0.440 0.000 0.745 175 L CB -0.709 41.140 42.059 -0.350 0.000 0.894 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 V N -0.136 119.764 119.914 -0.023 0.000 2.407 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 176 V C 2.344 178.645 176.094 0.346 0.000 1.055 176 V CA 1.753 64.157 62.300 0.173 0.000 1.049 176 V CB -0.506 31.514 31.823 0.329 0.000 0.662 176 V HN 0.464 nan 8.190 nan 0.000 0.455 177 E N -1.045 119.358 120.200 0.337 0.000 2.072 177 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 177 E C 2.127 178.972 176.600 0.409 0.000 0.985 177 E CA 1.541 58.191 56.400 0.417 0.000 0.801 177 E CB -0.185 29.683 29.700 0.279 0.000 0.750 177 E HN 0.638 nan 8.360 nan 0.000 0.452 178 W N 0.899 122.272 121.300 0.123 0.000 2.335 178 W HA -0.109 4.551 4.660 -0.000 0.000 0.311 178 W C 2.030 178.596 176.519 0.079 0.000 1.213 178 W CA 0.764 58.156 57.345 0.077 0.000 1.274 178 W CB -0.975 28.503 29.460 0.032 0.000 1.148 178 W HN 0.101 nan 8.180 nan 0.000 0.498 179 L N 0.314 121.731 121.223 0.323 0.000 2.291 179 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 179 L C 1.226 178.203 176.870 0.178 0.000 1.120 179 L CA 0.830 55.786 54.840 0.192 0.000 0.799 179 L CB -0.679 41.454 42.059 0.123 0.000 0.925 179 L HN -0.113 nan 8.230 nan 0.000 0.446 180 K N 0.531 121.090 120.400 0.265 0.000 3.069 180 K HA -0.222 4.098 4.320 -0.000 0.000 0.267 180 K C -0.231 176.490 176.600 0.203 0.000 1.082 180 K CA 0.821 57.325 56.287 0.362 0.000 0.782 180 K CB -1.771 30.887 32.500 0.263 0.000 1.230 180 K HN 0.363 nan 8.250 nan 0.000 0.488 181 D N 0.361 120.764 120.400 0.005 0.000 2.454 181 D HA 0.244 4.884 4.640 -0.000 0.000 0.247 181 D C -1.701 174.385 176.300 -0.356 0.000 1.129 181 D CA -1.947 51.966 54.000 -0.145 0.000 0.877 181 D CB 1.260 42.029 40.800 -0.052 0.000 1.082 181 D HN -0.057 nan 8.370 nan 0.000 0.537 182 P HA 0.041 nan 4.420 nan 0.000 0.268 182 P C 0.992 178.100 177.300 -0.319 0.000 1.329 182 P CA 0.010 62.719 63.100 -0.652 0.000 0.899 182 P CB 0.309 31.280 31.700 -1.216 0.000 1.378 183 S N 0.477 116.044 115.700 -0.222 0.000 2.407 183 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 183 S C 1.949 176.493 174.600 -0.093 0.000 1.036 183 S CA 1.298 59.418 58.200 -0.132 0.000 1.013 183 S CB -1.043 62.102 63.200 -0.092 0.000 0.820 183 S HN 0.255 nan 8.310 nan 0.000 0.476 184 Q N -0.018 119.732 119.800 -0.084 0.000 2.339 184 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 184 Q C 2.025 178.036 176.000 0.018 0.000 0.925 184 Q CA 0.485 56.265 55.803 -0.038 0.000 0.898 184 Q CB 0.017 28.721 28.738 -0.058 0.000 1.013 184 Q HN 0.471 nan 8.270 nan 0.000 0.504 185 E N 1.375 121.581 120.200 0.010 0.000 2.035 185 E HA -0.234 4.116 4.350 -0.000 0.000 0.204 185 E C 2.024 178.689 176.600 0.107 0.000 1.025 185 E CA 1.233 57.706 56.400 0.122 0.000 0.835 185 E CB -0.591 29.147 29.700 0.063 0.000 0.764 185 E HN 0.350 nan 8.360 nan 0.000 0.457 186 L N 0.581 121.785 121.223 -0.032 0.000 2.081 186 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 186 L C 2.676 179.465 176.870 -0.135 0.000 1.080 186 L CA 1.673 56.438 54.840 -0.125 0.000 0.754 186 L CB -0.457 41.491 42.059 -0.185 0.000 0.893 186 L HN 0.246 nan 8.230 nan 0.000 0.433 187 E N 0.064 120.231 120.200 -0.056 0.000 2.072 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 187 E C 2.181 178.786 176.600 0.010 0.000 0.982 187 E CA 0.897 57.274 56.400 -0.039 0.000 0.803 187 E CB -0.103 29.593 29.700 -0.007 0.000 0.755 187 E HN 0.350 nan 8.360 nan 0.000 0.453 188 F N 1.671 121.585 119.950 -0.060 0.000 2.069 188 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 188 F C 1.912 177.697 175.800 -0.024 0.000 1.113 188 F CA 1.629 59.603 58.000 -0.044 0.000 1.214 188 F CB -0.325 38.651 39.000 -0.039 0.000 0.978 188 F HN 0.006 nan 8.300 nan 0.000 0.474 189 I N 0.466 120.940 120.570 -0.159 0.000 2.286 189 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 189 I C 2.690 178.621 176.117 -0.310 0.000 1.115 189 I CA 1.202 62.346 61.300 -0.260 0.000 1.392 189 I CB -1.009 36.940 38.000 -0.086 0.000 1.065 189 I HN 0.280 nan 8.210 nan 0.000 0.418 190 A N 0.501 123.175 122.820 -0.244 0.000 1.933 190 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 190 A C 1.942 179.455 177.584 -0.120 0.000 1.175 190 A CA 1.980 53.927 52.037 -0.150 0.000 0.628 190 A CB -0.501 18.425 19.000 -0.122 0.000 0.814 190 A HN 0.362 nan 8.150 nan 0.000 0.444 191 D N 0.111 120.408 120.400 -0.172 0.000 2.097 191 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 191 D C 1.943 178.126 176.300 -0.194 0.000 0.984 191 D CA 0.963 54.872 54.000 -0.152 0.000 0.826 191 D CB -0.294 40.422 40.800 -0.141 0.000 0.973 191 D HN 0.322 nan 8.370 nan 0.000 0.460 192 I N 1.140 121.509 120.570 -0.335 0.000 2.226 192 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 192 I C 2.473 178.497 176.117 -0.156 0.000 1.100 192 I CA 0.747 61.889 61.300 -0.263 0.000 1.374 192 I CB -0.976 36.837 38.000 -0.311 0.000 1.057 192 I HN 0.057 nan 8.210 nan 0.000 0.413 193 L N 0.226 121.332 121.223 -0.195 0.000 2.450 193 L HA -0.191 4.149 4.340 -0.000 0.000 0.224 193 L C 1.895 178.733 176.870 -0.054 0.000 1.149 193 L CA 0.930 55.675 54.840 -0.158 0.000 0.816 193 L CB -0.716 41.193 42.059 -0.249 0.000 0.932 193 L HN 0.393 nan 8.230 nan 0.000 0.449 194 N N -0.749 117.919 118.700 -0.053 0.000 2.376 194 N HA -0.129 4.610 4.740 -0.000 0.000 0.177 194 N C 1.587 177.091 175.510 -0.009 0.000 1.024 194 N CA 0.414 53.454 53.050 -0.018 0.000 0.893 194 N CB 0.188 38.663 38.487 -0.020 0.000 0.980 194 N HN 0.436 nan 8.380 nan 0.000 0.439 195 Q N -0.355 119.433 119.800 -0.020 0.000 2.354 195 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 195 Q C -0.584 175.426 176.000 0.017 0.000 0.933 195 Q CA 0.576 56.377 55.803 -0.003 0.000 0.901 195 Q CB 0.615 29.346 28.738 -0.011 0.000 1.007 195 Q HN 0.092 nan 8.270 nan 0.000 0.495 196 D N -1.291 119.121 120.400 0.020 0.000 2.312 196 D HA 0.194 4.834 4.640 -0.000 0.000 0.229 196 D C -0.380 175.961 176.300 0.068 0.000 1.337 196 D CA -0.116 53.915 54.000 0.051 0.000 0.964 196 D CB 0.584 41.421 40.800 0.061 0.000 1.456 196 D HN 0.006 nan 8.370 nan 0.000 0.547 197 A N 3.367 126.248 122.820 0.101 0.000 2.225 197 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 197 A C 1.400 179.213 177.584 0.382 0.000 1.164 197 A CA 1.001 53.149 52.037 0.186 0.000 0.710 197 A CB -0.007 19.093 19.000 0.166 0.000 0.780 197 A HN 0.452 nan 8.150 nan 0.000 0.473 198 K N -0.270 120.300 120.400 0.284 0.000 2.413 198 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 198 K C 0.062 176.848 176.600 0.310 0.000 1.041 198 K CA -0.429 56.056 56.287 0.329 0.000 1.082 198 K CB 0.200 32.810 32.500 0.183 0.000 0.871 198 K HN 0.287 nan 8.250 nan 0.000 0.535 199 N N 1.623 120.451 118.700 0.215 0.000 2.394 199 N HA -0.141 4.599 4.740 -0.000 0.000 0.277 199 N C 0.518 176.109 175.510 0.136 0.000 1.346 199 N CA 0.484 53.614 53.050 0.133 0.000 0.910 199 N CB 0.155 38.666 38.487 0.041 0.000 1.201 199 N HN 0.188 nan 8.380 nan 0.000 0.488 200 Y N 4.625 124.915 120.300 -0.018 0.000 2.207 200 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 200 Y C 2.083 177.811 175.900 -0.287 0.000 1.156 200 Y CA 1.746 59.782 58.100 -0.107 0.000 1.182 200 Y CB 0.039 38.364 38.460 -0.225 0.000 0.979 200 Y HN 0.712 nan 8.280 nan 0.000 0.521 201 H N -1.316 117.604 119.070 -0.251 0.000 2.353 201 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 201 H C 2.348 176.995 175.328 -1.136 0.000 1.090 201 H CA 1.244 56.830 56.048 -0.769 0.000 1.327 201 H CB -0.665 28.359 29.762 -1.230 0.000 1.383 201 H HN 0.479 nan 8.280 nan 0.000 0.508 202 A N 0.914 123.230 122.820 -0.841 0.000 1.877 202 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 202 A C 2.290 179.563 177.584 -0.518 0.000 1.186 202 A CA 1.387 52.952 52.037 -0.787 0.000 0.620 202 A CB -1.197 17.500 19.000 -0.504 0.000 0.822 202 A HN 0.443 nan 8.150 nan 0.000 0.443 203 W N -0.438 120.673 121.300 -0.315 0.000 2.388 203 W HA -0.110 4.550 4.660 -0.000 0.000 0.294 203 W C 2.645 178.972 176.519 -0.320 0.000 1.212 203 W CA 1.347 58.519 57.345 -0.288 0.000 1.271 203 W CB -0.165 29.084 29.460 -0.351 0.000 1.126 203 W HN 0.527 nan 8.180 nan 0.000 0.535 204 Q N -0.402 119.297 119.800 -0.167 0.000 2.050 204 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 204 Q C 2.100 178.102 176.000 0.003 0.000 0.980 204 Q CA 2.084 57.812 55.803 -0.125 0.000 0.840 204 Q CB -0.402 28.271 28.738 -0.109 0.000 0.898 204 Q HN 0.376 nan 8.270 nan 0.000 0.424 205 H N 0.009 119.002 119.070 -0.129 0.000 2.353 205 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 205 H C 2.072 177.507 175.328 0.178 0.000 1.090 205 H CA 1.963 58.060 56.048 0.081 0.000 1.327 205 H CB 0.095 29.904 29.762 0.079 0.000 1.383 205 H HN 0.140 nan 8.280 nan 0.000 0.508 206 R N 0.048 120.576 120.500 0.046 0.000 2.081 206 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 206 R C 2.271 178.558 176.300 -0.021 0.000 1.131 206 R CA 1.884 57.977 56.100 -0.011 0.000 0.960 206 R CB 0.001 30.261 30.300 -0.067 0.000 0.856 206 R HN 0.529 nan 8.270 nan 0.000 0.436 207 Q N -1.130 118.637 119.800 -0.056 0.000 2.119 207 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 207 Q C 1.695 177.721 176.000 0.043 0.000 0.972 207 Q CA 1.541 57.246 55.803 -0.164 0.000 0.847 207 Q CB -0.207 28.182 28.738 -0.581 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.919 122.167 121.300 -0.085 0.000 2.354 208 W HA -0.209 4.451 4.660 -0.000 0.000 0.315 208 W C 1.826 178.329 176.519 -0.028 0.000 1.206 208 W CA 1.342 58.664 57.345 -0.038 0.000 1.290 208 W CB -0.486 28.935 29.460 -0.064 0.000 1.152 208 W HN -0.189 nan 8.180 nan 0.000 0.489 209 V N 1.650 121.387 119.914 -0.294 0.000 2.233 209 V HA -0.365 3.754 4.120 -0.000 0.000 0.247 209 V C 2.358 178.244 176.094 -0.346 0.000 1.050 209 V CA 2.439 64.457 62.300 -0.469 0.000 1.010 209 V CB -1.106 30.572 31.823 -0.242 0.000 0.637 209 V HN 0.253 nan 8.190 nan 0.000 0.444 210 I N -0.487 119.896 120.570 -0.311 0.000 2.194 210 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 210 I C 2.645 178.328 176.117 -0.723 0.000 1.093 210 I CA 2.066 63.054 61.300 -0.520 0.000 1.355 210 I CB -0.326 37.370 38.000 -0.507 0.000 1.046 210 I HN 0.381 nan 8.210 nan 0.000 0.413 211 Q N 0.794 120.339 119.800 -0.424 0.000 2.020 211 Q HA -0.256 4.084 4.340 -0.000 0.000 0.198 211 Q C 2.068 177.931 176.000 -0.228 0.000 0.974 211 Q CA 1.666 57.367 55.803 -0.171 0.000 0.829 211 Q CB -0.032 28.782 28.738 0.127 0.000 0.894 211 Q HN 0.266 nan 8.270 nan 0.000 0.433 212 E N -0.689 119.232 120.200 -0.465 0.000 2.153 212 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 212 E C 0.282 176.405 176.600 -0.795 0.000 0.988 212 E CA 1.218 57.207 56.400 -0.685 0.000 0.811 212 E CB -0.005 28.976 29.700 -1.199 0.000 0.746 212 E HN 0.434 nan 8.360 nan 0.000 0.466 213 F N 0.158 119.879 119.950 -0.382 0.000 2.698 213 F HA 0.285 4.811 4.527 -0.000 0.000 0.304 213 F C -0.093 175.579 175.800 -0.213 0.000 1.108 213 F CA -0.109 57.737 58.000 -0.257 0.000 1.263 213 F CB -0.096 38.744 39.000 -0.267 0.000 1.013 213 F HN -0.125 nan 8.300 nan 0.000 0.532 214 R N 0.540 120.964 120.500 -0.127 0.000 3.092 214 R HA -0.229 4.111 4.340 -0.000 0.000 0.245 214 R C -1.621 174.568 176.300 -0.184 0.000 0.881 214 R CA 0.605 56.650 56.100 -0.092 0.000 0.614 214 R CB -2.616 27.779 30.300 0.157 0.000 1.128 214 R HN 0.522 nan 8.270 nan 0.000 0.483 215 L N 1.334 122.278 121.223 -0.465 0.000 2.956 215 L HA 0.300 4.640 4.340 -0.000 0.000 0.232 215 L C 0.521 177.194 176.870 -0.327 0.000 1.291 215 L CA -0.664 54.003 54.840 -0.288 0.000 1.122 215 L CB -0.181 41.736 42.059 -0.236 0.000 1.461 215 L HN 0.429 nan 8.230 nan 0.000 0.470 216 W N -0.745 120.535 121.300 -0.033 0.000 2.576 216 W HA -0.009 4.650 4.660 -0.000 0.000 0.270 216 W C 1.837 178.334 176.519 -0.037 0.000 1.255 216 W CA -0.183 57.133 57.345 -0.049 0.000 1.314 216 W CB -0.059 29.344 29.460 -0.095 0.000 1.101 216 W HN 0.308 nan 8.180 nan 0.000 0.595 217 D N 0.830 121.330 120.400 0.168 0.000 2.263 217 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 217 D C 1.060 177.398 176.300 0.063 0.000 1.013 217 D CA 1.701 55.755 54.000 0.090 0.000 0.892 217 D CB -0.485 40.346 40.800 0.051 0.000 0.909 217 D HN 0.274 nan 8.370 nan 0.000 0.449 218 N N -0.940 117.792 118.700 0.055 0.000 2.171 218 N HA 0.012 4.752 4.740 -0.000 0.000 0.212 218 N C 1.113 176.679 175.510 0.094 0.000 1.184 218 N CA -0.050 53.032 53.050 0.054 0.000 0.888 218 N CB 0.656 39.159 38.487 0.027 0.000 1.038 218 N HN -0.009 nan 8.380 nan 0.000 0.517 219 E N 0.914 121.184 120.200 0.117 0.000 2.077 219 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 219 E C 1.582 178.298 176.600 0.194 0.000 0.989 219 E CA 0.705 57.220 56.400 0.190 0.000 0.800 219 E CB -0.186 29.645 29.700 0.219 0.000 0.746 219 E HN 0.196 nan 8.360 nan 0.000 0.452 220 L N 0.929 122.220 121.223 0.115 0.000 2.127 220 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 220 L C 2.289 179.158 176.870 -0.001 0.000 1.089 220 L CA 1.963 56.821 54.840 0.029 0.000 0.757 220 L CB -0.547 41.495 42.059 -0.029 0.000 0.899 220 L HN 0.280 nan 8.230 nan 0.000 0.434 221 Q N -2.148 117.676 119.800 0.040 0.000 2.083 221 Q HA -0.252 4.087 4.340 -0.000 0.000 0.198 221 Q C 2.236 178.276 176.000 0.066 0.000 0.969 221 Q CA 1.493 57.314 55.803 0.030 0.000 0.838 221 Q CB -0.335 28.430 28.738 0.045 0.000 0.900 221 Q HN 0.619 nan 8.270 nan 0.000 0.436 222 Y N 0.545 120.848 120.300 0.005 0.000 2.181 222 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 222 Y C 1.952 177.868 175.900 0.027 0.000 1.146 222 Y CA 1.427 59.541 58.100 0.023 0.000 1.164 222 Y CB -0.394 38.093 38.460 0.046 0.000 0.982 222 Y HN -0.062 nan 8.280 nan 0.000 0.515 223 V N 0.588 120.485 119.914 -0.029 0.000 2.295 223 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 223 V C 2.134 178.098 176.094 -0.217 0.000 1.049 223 V CA 2.280 64.491 62.300 -0.149 0.000 1.024 223 V CB -0.682 31.085 31.823 -0.093 0.000 0.648 223 V HN 0.380 nan 8.190 nan 0.000 0.447 224 D N -0.602 119.701 120.400 -0.161 0.000 2.149 224 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 224 D C 2.163 178.400 176.300 -0.105 0.000 0.990 224 D CA 1.711 55.638 54.000 -0.122 0.000 0.839 224 D CB -0.211 40.533 40.800 -0.093 0.000 0.948 224 D HN 0.610 nan 8.370 nan 0.000 0.460 225 Q N 0.285 120.011 119.800 -0.124 0.000 2.046 225 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 225 Q C 2.407 178.311 176.000 -0.160 0.000 0.975 225 Q CA 0.821 56.553 55.803 -0.117 0.000 0.836 225 Q CB -0.140 28.538 28.738 -0.101 0.000 0.896 225 Q HN 0.273 nan 8.270 nan 0.000 0.428 226 L N 0.520 121.581 121.223 -0.269 0.000 2.093 226 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 226 L C 2.469 179.244 176.870 -0.159 0.000 1.085 226 L CA 0.675 55.378 54.840 -0.228 0.000 0.755 226 L CB -0.283 41.599 42.059 -0.293 0.000 0.904 226 L HN 0.355 nan 8.230 nan 0.000 0.435 227 L N -0.580 120.522 121.223 -0.202 0.000 2.191 227 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 227 L C 2.776 179.586 176.870 -0.100 0.000 1.103 227 L CA 0.941 55.657 54.840 -0.206 0.000 0.769 227 L CB -0.353 41.505 42.059 -0.334 0.000 0.908 227 L HN 0.103 nan 8.230 nan 0.000 0.438 228 K N -0.610 119.744 120.400 -0.077 0.000 2.116 228 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 228 K C 1.820 178.405 176.600 -0.025 0.000 1.052 228 K CA 0.871 57.135 56.287 -0.039 0.000 0.952 228 K CB -0.233 32.250 32.500 -0.029 0.000 0.729 228 K HN 0.499 nan 8.250 nan 0.000 0.446 229 E N 0.099 120.278 120.200 -0.035 0.000 2.150 229 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 229 E C 0.158 176.760 176.600 0.003 0.000 0.985 229 E CA 1.192 57.583 56.400 -0.016 0.000 0.814 229 E CB 0.166 29.852 29.700 -0.024 0.000 0.752 229 E HN 0.270 nan 8.360 nan 0.000 0.466 230 D N -0.769 119.632 120.400 0.002 0.000 2.362 230 D HA -0.032 4.608 4.640 -0.000 0.000 0.232 230 D C -0.041 176.287 176.300 0.048 0.000 1.329 230 D CA -0.164 53.855 54.000 0.032 0.000 0.944 230 D CB 0.871 41.697 40.800 0.043 0.000 1.471 230 D HN -0.116 nan 8.370 nan 0.000 0.533 231 V N 4.345 124.301 119.914 0.071 0.000 3.026 231 V HA -0.036 4.084 4.120 -0.000 0.000 0.265 231 V C 1.696 177.965 176.094 0.291 0.000 1.121 231 V CA 1.552 63.946 62.300 0.156 0.000 1.142 231 V CB -0.347 31.563 31.823 0.145 0.000 0.730 231 V HN 0.455 nan 8.190 nan 0.000 0.503 232 R N 0.223 120.828 120.500 0.176 0.000 2.317 232 R HA 0.106 4.445 4.340 -0.000 0.000 0.208 232 R C 0.792 177.182 176.300 0.150 0.000 0.914 232 R CA -0.133 56.057 56.100 0.151 0.000 1.060 232 R CB -0.154 30.206 30.300 0.100 0.000 1.015 232 R HN 0.404 nan 8.270 nan 0.000 0.498 233 N N 1.813 120.604 118.700 0.152 0.000 2.400 233 N HA -0.079 4.661 4.740 -0.000 0.000 0.267 233 N C 0.469 176.060 175.510 0.136 0.000 1.208 233 N CA 0.281 53.393 53.050 0.104 0.000 0.951 233 N CB 0.519 39.041 38.487 0.059 0.000 1.227 233 N HN 0.035 nan 8.380 nan 0.000 0.488 234 N N 1.884 120.640 118.700 0.093 0.000 2.272 234 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 234 N C 1.100 176.581 175.510 -0.048 0.000 1.014 234 N CA 1.279 54.373 53.050 0.073 0.000 0.870 234 N CB 0.242 38.734 38.487 0.009 0.000 0.975 234 N HN 0.379 nan 8.380 nan 0.000 0.433 235 S N -1.027 114.547 115.700 -0.209 0.000 2.383 235 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 235 S C 1.980 176.076 174.600 -0.839 0.000 1.026 235 S CA 0.966 58.795 58.200 -0.619 0.000 0.981 235 S CB -0.223 62.446 63.200 -0.884 0.000 0.818 235 S HN 0.181 nan 8.310 nan 0.000 0.472 236 V N -0.032 119.543 119.914 -0.565 0.000 2.358 236 V HA -0.143 3.976 4.120 -0.000 0.000 0.246 236 V C 1.872 177.734 176.094 -0.386 0.000 1.047 236 V CA 1.318 63.312 62.300 -0.511 0.000 1.035 236 V CB -0.812 30.814 31.823 -0.328 0.000 0.658 236 V HN 0.564 nan 8.190 nan 0.000 0.452 237 W N 0.581 121.730 121.300 -0.251 0.000 2.363 237 W HA -0.169 4.491 4.660 -0.000 0.000 0.296 237 W C 2.511 178.947 176.519 -0.138 0.000 1.212 237 W CA 1.766 58.973 57.345 -0.230 0.000 1.260 237 W CB -0.537 28.811 29.460 -0.186 0.000 1.131 237 W HN 0.308 nan 8.180 nan 0.000 0.530 238 N N 0.087 118.815 118.700 0.047 0.000 2.142 238 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 238 N C 1.736 177.299 175.510 0.088 0.000 1.023 238 N CA 1.669 54.751 53.050 0.052 0.000 0.852 238 N CB -0.337 38.091 38.487 -0.098 0.000 0.998 238 N HN 0.011 nan 8.380 nan 0.000 0.424 239 Q N 0.757 120.495 119.800 -0.103 0.000 2.124 239 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 239 Q C 2.086 178.228 176.000 0.236 0.000 0.977 239 Q CA 1.389 57.230 55.803 0.062 0.000 0.850 239 Q CB -0.228 28.459 28.738 -0.084 0.000 0.901 239 Q HN 0.305 nan 8.270 nan 0.000 0.429 240 R N -0.937 119.606 120.500 0.072 0.000 2.083 240 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 240 R C 2.335 178.801 176.300 0.276 0.000 1.137 240 R CA 1.688 57.821 56.100 0.055 0.000 0.951 240 R CB -0.525 29.642 30.300 -0.223 0.000 0.851 240 R HN 0.520 nan 8.270 nan 0.000 0.434 241 H N -0.297 118.992 119.070 0.365 0.000 2.421 241 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 241 H C 1.816 177.390 175.328 0.409 0.000 1.087 241 H CA 1.740 58.114 56.048 0.545 0.000 1.330 241 H CB -0.199 29.884 29.762 0.535 0.000 1.388 241 H HN 0.220 nan 8.280 nan 0.000 0.526 242 F N 1.118 121.271 119.950 0.337 0.000 2.075 242 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 242 F C 2.370 178.308 175.800 0.231 0.000 1.113 242 F CA 1.518 59.690 58.000 0.287 0.000 1.218 242 F CB -0.889 38.273 39.000 0.272 0.000 0.984 242 F HN -0.049 nan 8.300 nan 0.000 0.472 243 V N 1.274 121.262 119.914 0.123 0.000 2.220 243 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 243 V C 2.544 178.496 176.094 -0.236 0.000 1.049 243 V CA 2.411 64.711 62.300 0.000 0.000 1.003 243 V CB -0.769 31.144 31.823 0.151 0.000 0.634 243 V HN 0.405 nan 8.190 nan 0.000 0.444 244 I N 1.151 121.612 120.570 -0.183 0.000 2.127 244 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 244 I C 2.641 178.471 176.117 -0.479 0.000 1.075 244 I CA 2.118 63.193 61.300 -0.375 0.000 1.334 244 I CB -0.613 37.099 38.000 -0.479 0.000 1.040 244 I HN 0.508 nan 8.210 nan 0.000 0.405 245 S N 0.274 115.757 115.700 -0.362 0.000 2.469 245 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 245 S C 1.492 175.898 174.600 -0.324 0.000 0.998 245 S CA 0.948 58.988 58.200 -0.266 0.000 0.957 245 S CB -0.394 62.719 63.200 -0.145 0.000 0.764 245 S HN 0.445 nan 8.310 nan 0.000 0.514 246 N N 1.043 119.426 118.700 -0.528 0.000 2.236 246 N HA 0.121 4.860 4.740 -0.000 0.000 0.196 246 N C 1.143 176.083 175.510 -0.949 0.000 1.114 246 N CA 1.090 53.662 53.050 -0.796 0.000 0.859 246 N CB 0.807 38.508 38.487 -1.310 0.000 0.982 246 N HN 0.813 nan 8.380 nan 0.000 0.493 247 T N -2.811 111.323 114.554 -0.699 0.000 3.330 247 T HA -0.007 4.342 4.350 -0.000 0.000 0.185 247 T C 1.932 176.408 174.700 -0.373 0.000 0.874 247 T CA 0.904 62.664 62.100 -0.566 0.000 1.268 247 T CB -0.719 67.871 68.868 -0.463 0.000 1.866 247 T HN 0.006 nan 8.240 nan 0.000 0.395 248 T N -0.304 114.053 114.554 -0.327 0.000 2.904 248 T HA 0.401 4.751 4.350 -0.000 0.000 0.267 248 T C 1.493 176.034 174.700 -0.265 0.000 1.059 248 T CA 1.017 62.959 62.100 -0.263 0.000 1.137 248 T CB -1.363 67.356 68.868 -0.248 0.000 0.879 248 T HN 1.730 nan 8.240 nan 0.000 0.467 249 G N 0.243 108.834 108.800 -0.349 0.000 2.796 249 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.571 249 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.571 249 G C -0.195 174.489 174.900 -0.360 0.000 1.370 249 G CA -0.117 44.817 45.100 -0.276 0.000 0.856 249 G HN 0.356 nan 8.290 nan 0.000 0.538 250 Y N 0.550 120.792 120.300 -0.096 0.000 2.444 250 Y HA 0.221 4.771 4.550 -0.000 0.000 0.249 250 Y C 2.844 178.722 175.900 -0.037 0.000 1.134 250 Y CA 1.041 59.099 58.100 -0.069 0.000 1.261 250 Y CB 0.554 38.970 38.460 -0.072 0.000 1.143 250 Y HN 0.732 nan 8.280 nan 0.000 0.523 251 S N -1.001 114.748 115.700 0.081 0.000 2.442 251 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 251 S C 0.715 175.333 174.600 0.031 0.000 1.007 251 S CA 0.794 59.028 58.200 0.056 0.000 0.965 251 S CB -0.322 62.894 63.200 0.028 0.000 0.773 251 S HN 0.316 nan 8.310 nan 0.000 0.504 252 D N 1.993 122.392 120.400 -0.002 0.000 2.359 252 D HA 0.154 4.794 4.640 -0.000 0.000 0.250 252 D C 1.158 177.465 176.300 0.011 0.000 1.264 252 D CA -0.278 53.714 54.000 -0.013 0.000 0.911 252 D CB 0.413 41.183 40.800 -0.050 0.000 1.056 252 D HN 0.139 nan 8.370 nan 0.000 0.499 253 R N 3.106 123.623 120.500 0.029 0.000 2.185 253 R HA -0.220 4.120 4.340 -0.000 0.000 0.247 253 R C 1.725 178.043 176.300 0.031 0.000 1.159 253 R CA 1.419 57.546 56.100 0.046 0.000 0.988 253 R CB -0.353 29.977 30.300 0.049 0.000 0.871 253 R HN 0.502 nan 8.270 nan 0.000 0.458 254 A N 0.702 123.528 122.820 0.010 0.000 1.898 254 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 254 A C 2.429 180.011 177.584 -0.004 0.000 1.181 254 A CA 1.294 53.332 52.037 0.001 0.000 0.620 254 A CB -0.330 18.663 19.000 -0.012 0.000 0.819 254 A HN 0.110 nan 8.150 nan 0.000 0.442 255 V N -0.331 119.570 119.914 -0.021 0.000 2.323 255 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 255 V C 2.449 178.557 176.094 0.022 0.000 1.041 255 V CA 1.728 64.003 62.300 -0.043 0.000 1.025 255 V CB -0.860 30.887 31.823 -0.126 0.000 0.656 255 V HN 0.549 nan 8.190 nan 0.000 0.451 256 L N 0.864 122.126 121.223 0.065 0.000 2.013 256 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 256 L C 2.650 179.560 176.870 0.068 0.000 1.073 256 L CA 2.583 57.495 54.840 0.120 0.000 0.753 256 L CB -0.846 41.272 42.059 0.099 0.000 0.890 256 L HN 0.395 nan 8.230 nan 0.000 0.432 257 E N -0.441 119.786 120.200 0.044 0.000 2.077 257 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 257 E C 2.514 179.142 176.600 0.047 0.000 0.989 257 E CA 1.386 57.805 56.400 0.032 0.000 0.800 257 E CB -0.403 29.315 29.700 0.030 0.000 0.746 257 E HN 0.618 nan 8.360 nan 0.000 0.452 258 R N -0.204 120.325 120.500 0.048 0.000 2.081 258 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 258 R C 2.397 178.769 176.300 0.120 0.000 1.131 258 R CA 1.863 57.998 56.100 0.057 0.000 0.960 258 R CB -0.251 30.057 30.300 0.014 0.000 0.856 258 R HN 0.265 nan 8.270 nan 0.000 0.436 259 E N 0.162 120.451 120.200 0.149 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.110 178.885 176.600 0.292 0.000 0.987 259 E CA 1.108 57.681 56.400 0.288 0.000 0.799 259 E CB -0.302 29.629 29.700 0.385 0.000 0.752 259 E HN 0.183 nan 8.360 nan 0.000 0.449 260 V N 1.444 121.439 119.914 0.135 0.000 2.407 260 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 260 V C 2.512 178.629 176.094 0.039 0.000 1.055 260 V CA 1.797 64.120 62.300 0.038 0.000 1.049 260 V CB -0.421 31.363 31.823 -0.065 0.000 0.662 260 V HN 0.190 nan 8.190 nan 0.000 0.455 261 Q N -0.677 119.164 119.800 0.069 0.000 2.079 261 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 261 Q C 2.042 178.096 176.000 0.090 0.000 0.974 261 Q CA 1.923 57.756 55.803 0.049 0.000 0.840 261 Q CB -0.614 28.157 28.738 0.054 0.000 0.898 261 Q HN 0.725 nan 8.270 nan 0.000 0.430 262 Y N 0.252 120.577 120.300 0.040 0.000 2.128 262 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 262 Y C 2.032 177.986 175.900 0.091 0.000 1.154 262 Y CA 2.282 60.415 58.100 0.056 0.000 1.149 262 Y CB -0.527 37.979 38.460 0.076 0.000 0.976 262 Y HN 0.137 nan 8.280 nan 0.000 0.505 263 T N 1.281 115.942 114.554 0.178 0.000 2.737 263 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 263 T C 2.058 176.654 174.700 -0.174 0.000 1.038 263 T CA 1.732 63.883 62.100 0.085 0.000 1.144 263 T CB -0.620 68.375 68.868 0.212 0.000 0.866 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 L N 0.915 122.028 121.223 -0.184 0.000 2.127 264 L HA -0.129 4.210 4.340 -0.000 0.000 0.211 264 L C 2.881 179.622 176.870 -0.216 0.000 1.089 264 L CA 1.101 55.786 54.840 -0.259 0.000 0.757 264 L CB -0.533 41.404 42.059 -0.203 0.000 0.899 264 L HN 0.195 nan 8.230 nan 0.000 0.434 265 E N -0.337 119.760 120.200 -0.172 0.000 2.072 265 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 265 E C 2.266 178.765 176.600 -0.168 0.000 0.985 265 E CA 1.159 57.465 56.400 -0.156 0.000 0.801 265 E CB -0.177 29.437 29.700 -0.143 0.000 0.750 265 E HN 0.399 nan 8.360 nan 0.000 0.452 266 M N 0.183 119.648 119.600 -0.224 0.000 2.175 266 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 266 M C 2.460 178.699 176.300 -0.101 0.000 1.063 266 M CA 0.956 56.169 55.300 -0.146 0.000 1.119 266 M CB -0.848 31.714 32.600 -0.063 0.000 1.377 266 M HN 0.073 nan 8.290 nan 0.000 0.415 267 I N 0.662 121.112 120.570 -0.200 0.000 2.226 267 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 267 I C 2.884 178.987 176.117 -0.023 0.000 1.100 267 I CA 1.753 62.928 61.300 -0.207 0.000 1.374 267 I CB -0.742 36.950 38.000 -0.513 0.000 1.057 267 I HN 0.341 nan 8.210 nan 0.000 0.413 268 K N 0.667 121.022 120.400 -0.075 0.000 2.209 268 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 268 K C 1.810 178.505 176.600 0.159 0.000 1.048 268 K CA 1.317 57.600 56.287 -0.006 0.000 0.940 268 K CB -0.905 31.510 32.500 -0.142 0.000 0.729 268 K HN 0.169 nan 8.250 nan 0.000 0.451 269 L N -0.602 120.661 121.223 0.068 0.000 2.179 269 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 269 L C 0.395 177.323 176.870 0.097 0.000 1.096 269 L CA 0.960 55.844 54.840 0.073 0.000 0.779 269 L CB 0.713 42.787 42.059 0.025 0.000 0.922 269 L HN 0.142 nan 8.230 nan 0.000 0.443 270 V N -0.333 119.647 119.914 0.109 0.000 2.658 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.259 270 V C -1.809 174.401 176.094 0.193 0.000 0.933 270 V CA -0.754 61.629 62.300 0.138 0.000 0.871 270 V CB 1.316 33.209 31.823 0.116 0.000 1.062 270 V HN 0.012 nan 8.190 nan 0.000 0.479 271 P HA -0.153 nan 4.420 nan 0.000 0.217 271 P C 0.608 178.212 177.300 0.507 0.000 1.148 271 P CA 1.216 64.553 63.100 0.396 0.000 0.828 271 P CB 0.074 31.994 31.700 0.366 0.000 0.783 272 H N 0.086 119.344 119.070 0.314 0.000 2.882 272 H HA 0.353 4.909 4.556 -0.000 0.000 0.258 272 H C -0.499 175.031 175.328 0.337 0.000 1.579 272 H CA -0.485 55.793 56.048 0.384 0.000 1.340 272 H CB -1.200 28.706 29.762 0.240 0.000 1.645 272 H HN -0.162 nan 8.280 nan 0.000 0.541 273 N N 3.288 122.063 118.700 0.125 0.000 2.621 273 N HA -0.007 4.733 4.740 -0.000 0.000 0.271 273 N C 0.516 175.785 175.510 -0.402 0.000 1.181 273 N CA -0.280 52.704 53.050 -0.110 0.000 0.805 273 N CB 0.950 39.411 38.487 -0.043 0.000 1.351 273 N HN 0.691 nan 8.380 nan 0.000 0.539 274 E N 1.220 120.897 120.200 -0.870 0.000 2.097 274 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 274 E C 0.832 177.148 176.600 -0.473 0.000 1.000 274 E CA 1.398 57.200 56.400 -0.997 0.000 0.804 274 E CB 0.381 29.631 29.700 -0.750 0.000 0.740 274 E HN 0.573 nan 8.360 nan 0.000 0.454 275 S N 0.275 115.716 115.700 -0.432 0.000 2.359 275 S HA -0.240 4.229 4.470 -0.000 0.000 0.223 275 S C 2.042 176.084 174.600 -0.929 0.000 1.039 275 S CA 1.263 59.144 58.200 -0.532 0.000 1.042 275 S CB -0.348 62.571 63.200 -0.470 0.000 0.915 275 S HN 0.481 nan 8.310 nan 0.000 0.439 276 A N 0.486 122.621 122.820 -1.142 0.000 1.883 276 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 276 A C 1.880 179.023 177.584 -0.736 0.000 1.186 276 A CA 1.526 52.734 52.037 -1.382 0.000 0.624 276 A CB -1.139 17.295 19.000 -0.943 0.000 0.822 276 A HN 0.679 nan 8.150 nan 0.000 0.444 277 W N 0.454 121.515 121.300 -0.398 0.000 2.363 277 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 277 W C 2.282 178.755 176.519 -0.077 0.000 1.212 277 W CA 1.093 58.352 57.345 -0.144 0.000 1.260 277 W CB -0.270 29.141 29.460 -0.082 0.000 1.131 277 W HN 0.348 nan 8.180 nan 0.000 0.530 278 N N -0.792 117.911 118.700 0.005 0.000 2.188 278 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 278 N C 1.472 176.981 175.510 -0.001 0.000 1.018 278 N CA 1.410 54.454 53.050 -0.010 0.000 0.858 278 N CB -0.801 37.643 38.487 -0.072 0.000 0.989 278 N HN 0.218 nan 8.380 nan 0.000 0.426 279 Y N 1.875 122.063 120.300 -0.186 0.000 2.133 279 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 279 Y C 2.374 178.257 175.900 -0.029 0.000 1.134 279 Y CA 0.994 59.051 58.100 -0.072 0.000 1.133 279 Y CB -0.676 37.769 38.460 -0.025 0.000 0.987 279 Y HN -0.070 nan 8.280 nan 0.000 0.502 280 L N 1.251 122.461 121.223 -0.022 0.000 1.990 280 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 280 L C 2.456 179.374 176.870 0.079 0.000 1.072 280 L CA 2.493 57.316 54.840 -0.030 0.000 0.755 280 L CB -0.997 41.027 42.059 -0.058 0.000 0.889 280 L HN 0.302 nan 8.230 nan 0.000 0.432 281 K N -1.173 119.355 120.400 0.215 0.000 2.097 281 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 281 K C 1.980 178.521 176.600 -0.098 0.000 1.050 281 K CA 1.133 57.434 56.287 0.022 0.000 0.938 281 K CB -0.516 31.875 32.500 -0.181 0.000 0.718 281 K HN 0.506 nan 8.250 nan 0.000 0.442 282 G N 2.169 110.892 108.800 -0.129 0.000 2.446 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 282 G C 1.454 176.208 174.900 -0.243 0.000 1.168 282 G CA 1.115 46.106 45.100 -0.182 0.000 0.771 282 G HN 0.526 nan 8.290 nan 0.000 0.551 283 I N -2.123 118.217 120.570 -0.385 0.000 3.444 283 I HA 0.274 4.443 4.170 -0.000 0.000 0.287 283 I C 1.749 177.697 176.117 -0.282 0.000 1.302 283 I CA 0.715 61.716 61.300 -0.499 0.000 1.368 283 I CB -0.036 37.473 38.000 -0.818 0.000 1.048 283 I HN 0.119 nan 8.210 nan 0.000 0.487 284 L N 0.422 121.541 121.223 -0.172 0.000 2.766 284 L HA 0.089 4.429 4.340 -0.000 0.000 0.241 284 L C 2.592 179.479 176.870 0.029 0.000 1.080 284 L CA 0.294 55.087 54.840 -0.079 0.000 0.909 284 L CB -0.269 41.708 42.059 -0.135 0.000 1.277 284 L HN 0.223 nan 8.230 nan 0.000 0.510 285 Q N 0.280 120.062 119.800 -0.030 0.000 2.197 285 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 285 Q C 0.852 176.859 176.000 0.011 0.000 0.984 285 Q CA 2.123 57.912 55.803 -0.024 0.000 0.869 285 Q CB -0.294 28.401 28.738 -0.072 0.000 0.906 285 Q HN 0.341 nan 8.270 nan 0.000 0.426 286 D N 0.324 120.730 120.400 0.011 0.000 2.289 286 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 286 D C 1.832 178.162 176.300 0.050 0.000 0.966 286 D CA 0.576 54.590 54.000 0.023 0.000 0.868 286 D CB 0.094 40.903 40.800 0.015 0.000 0.943 286 D HN 0.355 nan 8.370 nan 0.000 0.514 287 R N 0.303 120.858 120.500 0.092 0.000 2.161 287 R HA 0.223 4.562 4.340 -0.000 0.000 0.213 287 R C 0.898 177.255 176.300 0.096 0.000 1.055 287 R CA 0.721 56.895 56.100 0.123 0.000 0.996 287 R CB -0.151 30.300 30.300 0.252 0.000 0.901 287 R HN 0.052 nan 8.270 nan 0.000 0.456 288 G N 1.474 110.352 108.800 0.130 0.000 3.199 288 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.680 288 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.680 288 G C 0.272 175.276 174.900 0.172 0.000 1.197 288 G CA -0.603 44.546 45.100 0.082 0.000 1.143 288 G HN 0.101 nan 8.290 nan 0.000 0.492 289 L N 1.490 122.818 121.223 0.175 0.000 2.127 289 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 289 L C 3.077 180.087 176.870 0.233 0.000 1.089 289 L CA 2.282 57.279 54.840 0.261 0.000 0.757 289 L CB -0.423 41.709 42.059 0.123 0.000 0.899 289 L HN 0.854 nan 8.230 nan 0.000 0.434 290 S N -0.508 115.249 115.700 0.094 0.000 2.481 290 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 290 S C 1.802 176.386 174.600 -0.028 0.000 0.996 290 S CA 0.326 58.553 58.200 0.045 0.000 0.942 290 S CB -0.307 62.905 63.200 0.021 0.000 0.768 290 S HN 0.399 nan 8.310 nan 0.000 0.520 291 R N 0.058 120.467 120.500 -0.153 0.000 2.328 291 R HA 0.130 4.470 4.340 -0.000 0.000 0.200 291 R C -0.611 175.321 176.300 -0.614 0.000 0.983 291 R CA 0.391 56.254 56.100 -0.394 0.000 1.062 291 R CB -0.177 29.806 30.300 -0.528 0.000 0.956 291 R HN 0.528 nan 8.270 nan 0.000 0.479 292 Y N -0.092 120.225 120.300 0.028 0.000 2.562 292 Y HA 0.237 4.787 4.550 -0.000 0.000 0.363 292 Y C -1.593 174.319 175.900 0.020 0.000 0.991 292 Y CA -2.803 55.312 58.100 0.025 0.000 1.121 292 Y CB 0.842 39.323 38.460 0.035 0.000 1.159 292 Y HN -0.040 nan 8.280 nan 0.000 0.651 293 P HA -0.243 nan 4.420 nan 0.000 0.218 293 P C 0.614 177.954 177.300 0.067 0.000 1.152 293 P CA 1.695 64.834 63.100 0.065 0.000 0.857 293 P CB 0.535 32.255 31.700 0.035 0.000 0.787 294 N N -0.569 118.176 118.700 0.075 0.000 2.459 294 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 294 N C 1.803 177.333 175.510 0.034 0.000 1.046 294 N CA 0.381 53.460 53.050 0.049 0.000 0.904 294 N CB -0.776 37.738 38.487 0.045 0.000 0.964 294 N HN 0.166 nan 8.380 nan 0.000 0.444 295 L N 0.981 122.238 121.223 0.057 0.000 2.023 295 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 295 L C 2.031 178.892 176.870 -0.014 0.000 1.073 295 L CA 1.077 55.920 54.840 0.004 0.000 0.745 295 L CB -0.934 41.145 42.059 0.034 0.000 0.900 295 L HN 0.018 nan 8.230 nan 0.000 0.435 296 L N 0.293 121.531 121.223 0.024 0.000 2.013 296 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 296 L C 2.223 179.089 176.870 -0.006 0.000 1.073 296 L CA 1.967 56.804 54.840 -0.004 0.000 0.753 296 L CB -1.277 40.788 42.059 0.009 0.000 0.890 296 L HN 0.441 nan 8.230 nan 0.000 0.432 297 N N -0.720 117.986 118.700 0.011 0.000 2.216 297 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 297 N C 1.786 177.295 175.510 -0.002 0.000 1.017 297 N CA 1.317 54.375 53.050 0.012 0.000 0.861 297 N CB -0.195 38.303 38.487 0.019 0.000 0.986 297 N HN 0.597 nan 8.380 nan 0.000 0.428 298 Q N 0.560 120.349 119.800 -0.017 0.000 2.170 298 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 298 Q C 2.110 178.086 176.000 -0.039 0.000 0.976 298 Q CA 0.759 56.541 55.803 -0.034 0.000 0.858 298 Q CB 0.021 28.726 28.738 -0.055 0.000 0.907 298 Q HN 0.389 nan 8.270 nan 0.000 0.433 299 L N -0.073 121.125 121.223 -0.042 0.000 2.068 299 L HA -0.134 4.206 4.340 -0.000 0.000 0.204 299 L C 2.207 179.081 176.870 0.007 0.000 1.076 299 L CA 0.657 55.485 54.840 -0.019 0.000 0.753 299 L CB -0.335 41.692 42.059 -0.054 0.000 0.910 299 L HN 0.239 nan 8.230 nan 0.000 0.439 300 L N -0.204 121.021 121.223 0.003 0.000 2.187 300 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 300 L C 1.950 178.835 176.870 0.025 0.000 1.100 300 L CA 0.977 55.829 54.840 0.021 0.000 0.765 300 L CB -0.567 41.512 42.059 0.033 0.000 0.904 300 L HN 0.335 nan 8.230 nan 0.000 0.437 301 D N -0.271 120.139 120.400 0.017 0.000 2.277 301 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 301 D C 2.346 178.667 176.300 0.035 0.000 0.962 301 D CA 0.858 54.870 54.000 0.020 0.000 0.865 301 D CB 0.236 41.040 40.800 0.007 0.000 0.939 301 D HN 0.346 nan 8.370 nan 0.000 0.510 302 L N 0.369 121.614 121.223 0.037 0.000 2.162 302 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 302 L C 2.571 179.514 176.870 0.121 0.000 1.086 302 L CA 0.501 55.386 54.840 0.076 0.000 0.778 302 L CB -0.301 41.794 42.059 0.061 0.000 0.928 302 L HN -0.051 nan 8.230 nan 0.000 0.446 303 Q N 0.211 120.056 119.800 0.075 0.000 2.165 303 Q HA -0.279 4.061 4.340 -0.000 0.000 0.215 303 Q C -0.474 175.558 176.000 0.052 0.000 1.010 303 Q CA 2.643 58.476 55.803 0.050 0.000 0.896 303 Q CB -0.877 27.875 28.738 0.023 0.000 0.956 303 Q HN 0.347 nan 8.270 nan 0.000 0.413 304 P HA -0.194 nan 4.420 nan 0.000 0.212 304 P C 1.363 178.691 177.300 0.046 0.000 1.178 304 P CA 2.427 65.553 63.100 0.043 0.000 0.915 304 P CB -0.120 31.608 31.700 0.046 0.000 0.788 305 S N -1.885 113.868 115.700 0.087 0.000 2.346 305 S HA -0.062 4.408 4.470 -0.000 0.000 0.204 305 S C 1.291 175.894 174.600 0.005 0.000 1.008 305 S CA 0.429 58.650 58.200 0.034 0.000 0.925 305 S CB -1.753 61.471 63.200 0.040 0.000 0.903 305 S HN 0.153 nan 8.310 nan 0.000 0.537 306 H N 2.078 121.180 119.070 0.054 0.000 3.383 306 H HA 0.538 5.094 4.556 -0.000 0.000 0.283 306 H C 0.297 175.686 175.328 0.101 0.000 1.218 306 H CA 0.058 56.159 56.048 0.089 0.000 1.223 306 H CB -0.907 28.922 29.762 0.112 0.000 1.352 306 H HN 0.292 nan 8.280 nan 0.000 0.654 307 S N 1.076 116.851 115.700 0.124 0.000 2.592 307 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 307 S C 0.209 174.835 174.600 0.044 0.000 1.326 307 S CA -0.124 58.111 58.200 0.059 0.000 1.024 307 S CB 0.369 63.573 63.200 0.006 0.000 0.921 307 S HN 0.618 nan 8.310 nan 0.000 0.527 308 S N 2.700 118.375 115.700 -0.042 0.000 2.595 308 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 308 S C -2.668 171.767 174.600 -0.275 0.000 1.145 308 S CA -0.949 57.208 58.200 -0.071 0.000 0.825 308 S CB 1.341 64.582 63.200 0.068 0.000 1.107 308 S HN 0.457 nan 8.310 nan 0.000 0.461 309 P HA -0.090 nan 4.420 nan 0.000 0.220 309 P C 0.966 177.974 177.300 -0.486 0.000 1.148 309 P CA 1.216 64.060 63.100 -0.426 0.000 0.803 309 P CB -0.290 31.176 31.700 -0.390 0.000 0.782 310 Y N -0.206 119.857 120.300 -0.396 0.000 2.200 310 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 310 Y C 2.832 178.137 175.900 -0.992 0.000 1.137 310 Y CA 0.266 57.974 58.100 -0.653 0.000 1.163 310 Y CB -0.985 36.910 38.460 -0.942 0.000 0.988 310 Y HN -0.137 nan 8.280 nan 0.000 0.518 311 L N -0.125 120.448 121.223 -1.083 0.000 2.027 311 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 311 L C 2.106 178.748 176.870 -0.379 0.000 1.074 311 L CA 1.155 55.405 54.840 -0.985 0.000 0.745 311 L CB -0.348 41.379 42.059 -0.552 0.000 0.898 311 L HN 0.190 nan 8.230 nan 0.000 0.433 312 I N 0.630 121.013 120.570 -0.312 0.000 2.208 312 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 312 I C 2.878 178.861 176.117 -0.224 0.000 1.097 312 I CA 1.616 62.775 61.300 -0.235 0.000 1.363 312 I CB -1.986 35.842 38.000 -0.287 0.000 1.051 312 I HN 0.344 nan 8.210 nan 0.000 0.413 313 A N 0.443 123.120 122.820 -0.239 0.000 1.902 313 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 313 A C 2.365 179.941 177.584 -0.012 0.000 1.181 313 A CA 1.261 53.219 52.037 -0.130 0.000 0.623 313 A CB -1.087 17.955 19.000 0.070 0.000 0.818 313 A HN 0.367 nan 8.150 nan 0.000 0.443 314 F N 0.474 120.345 119.950 -0.132 0.000 2.095 314 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 314 F C 2.052 177.794 175.800 -0.097 0.000 1.104 314 F CA 1.774 59.746 58.000 -0.047 0.000 1.232 314 F CB -0.143 38.867 39.000 0.016 0.000 0.987 314 F HN 0.147 nan 8.300 nan 0.000 0.475 315 L N -0.644 120.657 121.223 0.131 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.306 179.049 176.870 -0.211 0.000 1.073 315 L CA 1.144 55.914 54.840 -0.118 0.000 0.748 315 L CB -0.989 40.990 42.059 -0.133 0.000 0.891 315 L HN 0.024 nan 8.230 nan 0.000 0.431 316 V N -0.314 119.573 119.914 -0.046 0.000 2.332 316 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 316 V C 2.112 178.228 176.094 0.037 0.000 1.055 316 V CA 1.918 64.249 62.300 0.053 0.000 1.038 316 V CB -0.557 31.262 31.823 -0.008 0.000 0.651 316 V HN 0.456 nan 8.190 nan 0.000 0.450 317 D N -0.203 120.182 120.400 -0.025 0.000 2.144 317 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 317 D C 2.115 178.377 176.300 -0.063 0.000 0.978 317 D CA 1.144 55.110 54.000 -0.056 0.000 0.833 317 D CB -0.034 40.664 40.800 -0.171 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.470 318 I N 0.192 120.710 120.570 -0.088 0.000 2.113 318 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 318 I C 2.272 178.364 176.117 -0.043 0.000 1.070 318 I CA 1.117 62.376 61.300 -0.068 0.000 1.332 318 I CB -0.430 37.499 38.000 -0.119 0.000 1.044 318 I HN 0.038 nan 8.210 nan 0.000 0.402 319 Y N 0.634 120.945 120.300 0.018 0.000 2.193 319 Y HA -0.325 4.225 4.550 -0.000 0.000 0.285 319 Y C 2.704 178.568 175.900 -0.060 0.000 1.166 319 Y CA 1.401 59.487 58.100 -0.023 0.000 1.181 319 Y CB -0.265 38.175 38.460 -0.033 0.000 0.976 319 Y HN 0.264 nan 8.280 nan 0.000 0.520 320 E N 0.314 120.576 120.200 0.103 0.000 2.150 320 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 320 E C 1.627 178.232 176.600 0.007 0.000 0.985 320 E CA 1.208 57.626 56.400 0.029 0.000 0.814 320 E CB -0.074 29.658 29.700 0.054 0.000 0.752 320 E HN 0.360 nan 8.360 nan 0.000 0.466 321 D N 0.015 120.426 120.400 0.019 0.000 2.144 321 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 321 D C 2.005 178.310 176.300 0.009 0.000 0.984 321 D CA 1.177 55.187 54.000 0.016 0.000 0.834 321 D CB 0.010 40.822 40.800 0.020 0.000 0.955 321 D HN 0.220 nan 8.370 nan 0.000 0.465 322 M N -0.382 119.228 119.600 0.017 0.000 2.065 322 M HA -0.145 4.335 4.480 -0.000 0.000 0.259 322 M C 2.403 178.678 176.300 -0.041 0.000 1.069 322 M CA 1.134 56.441 55.300 0.011 0.000 1.110 322 M CB -0.408 32.228 32.600 0.059 0.000 1.328 322 M HN 0.061 nan 8.290 nan 0.000 0.405 323 L N 0.274 121.423 121.223 -0.124 0.000 2.079 323 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 323 L C 3.040 179.829 176.870 -0.135 0.000 1.081 323 L CA 1.776 56.436 54.840 -0.300 0.000 0.752 323 L CB -1.472 40.074 42.059 -0.854 0.000 0.896 323 L HN 0.466 nan 8.230 nan 0.000 0.433 324 E N 0.160 120.344 120.200 -0.028 0.000 2.268 324 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 324 E C 1.142 177.769 176.600 0.045 0.000 0.995 324 E CA 1.115 57.560 56.400 0.076 0.000 0.836 324 E CB -0.496 29.245 29.700 0.068 0.000 0.763 324 E HN 0.514 nan 8.360 nan 0.000 0.491 325 N N 0.434 119.143 118.700 0.015 0.000 2.635 325 N HA 0.292 5.032 4.740 -0.000 0.000 0.307 325 N C 0.320 175.834 175.510 0.006 0.000 1.433 325 N CA 0.700 53.756 53.050 0.011 0.000 0.973 325 N CB 0.632 39.120 38.487 0.002 0.000 1.304 325 N HN 0.572 nan 8.380 nan 0.000 0.507 326 Q N -0.492 119.317 119.800 0.014 0.000 2.383 326 Q HA -0.216 4.124 4.340 -0.000 0.000 0.370 326 Q C 0.919 176.919 176.000 -0.000 0.000 1.315 326 Q CA 1.093 56.903 55.803 0.011 0.000 1.158 326 Q CB -2.864 25.884 28.738 0.016 0.000 1.352 326 Q HN 0.728 nan 8.270 nan 0.000 0.346 327 C N -0.907 118.387 119.300 -0.010 0.000 2.560 327 C HA 0.728 5.187 4.460 -0.000 0.000 0.334 327 C C 0.587 175.572 174.990 -0.008 0.000 1.404 327 C CA -0.455 58.558 59.018 -0.008 0.000 2.410 327 C CB 1.002 28.739 27.740 -0.004 0.000 2.268 327 C HN 0.799 nan 8.230 nan 0.000 0.673 328 D N 0.717 121.114 120.400 -0.005 0.000 2.312 328 D HA 0.272 4.911 4.640 -0.000 0.000 0.252 328 D C 0.002 176.294 176.300 -0.012 0.000 1.150 328 D CA 0.702 54.698 54.000 -0.006 0.000 0.870 328 D CB -0.260 40.539 40.800 -0.002 0.000 1.153 328 D HN 0.814 nan 8.370 nan 0.000 0.457 329 N N 2.204 120.894 118.700 -0.017 0.000 2.920 329 N HA -0.199 4.541 4.740 -0.000 0.000 0.247 329 N C 0.727 176.214 175.510 -0.039 0.000 1.123 329 N CA 0.233 53.268 53.050 -0.026 0.000 0.711 329 N CB -0.395 38.074 38.487 -0.029 0.000 1.065 329 N HN 0.423 nan 8.380 nan 0.000 0.554 330 K N 0.915 121.296 120.400 -0.032 0.000 2.032 330 K HA -0.326 3.994 4.320 -0.000 0.000 0.218 330 K C 2.281 178.851 176.600 -0.052 0.000 1.054 330 K CA 2.633 58.894 56.287 -0.043 0.000 0.941 330 K CB -0.123 32.367 32.500 -0.017 0.000 0.720 330 K HN 0.512 nan 8.250 nan 0.000 0.449 331 E N 0.793 120.972 120.200 -0.034 0.000 2.160 331 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 331 E C 1.548 178.113 176.600 -0.059 0.000 0.991 331 E CA 1.924 58.302 56.400 -0.035 0.000 0.810 331 E CB -0.792 28.893 29.700 -0.023 0.000 0.742 331 E HN 0.679 nan 8.360 nan 0.000 0.466 332 D N -0.643 119.717 120.400 -0.068 0.000 2.137 332 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 332 D C 1.855 178.066 176.300 -0.148 0.000 0.970 332 D CA 0.835 54.781 54.000 -0.090 0.000 0.837 332 D CB 0.005 40.761 40.800 -0.073 0.000 0.981 332 D HN 0.296 nan 8.370 nan 0.000 0.475 333 I N 0.817 121.294 120.570 -0.155 0.000 2.127 333 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 333 I C 2.459 178.407 176.117 -0.282 0.000 1.075 333 I CA 0.760 61.911 61.300 -0.248 0.000 1.334 333 I CB -1.288 36.627 38.000 -0.141 0.000 1.040 333 I HN 0.246 nan 8.210 nan 0.000 0.405 334 L N 1.606 122.724 121.223 -0.174 0.000 2.089 334 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 334 L C 2.076 178.868 176.870 -0.130 0.000 1.079 334 L CA 1.952 56.715 54.840 -0.128 0.000 0.758 334 L CB -0.917 41.105 42.059 -0.062 0.000 0.891 334 L HN 0.279 nan 8.230 nan 0.000 0.433 335 N N -0.260 118.354 118.700 -0.142 0.000 2.216 335 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 335 N C 1.727 177.131 175.510 -0.177 0.000 1.017 335 N CA 1.238 54.212 53.050 -0.127 0.000 0.861 335 N CB -0.100 38.325 38.487 -0.103 0.000 0.986 335 N HN 0.506 nan 8.380 nan 0.000 0.428 336 K N 1.014 121.235 120.400 -0.299 0.000 2.097 336 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 336 K C 2.094 178.487 176.600 -0.345 0.000 1.049 336 K CA 1.134 57.169 56.287 -0.420 0.000 0.933 336 K CB -0.028 31.968 32.500 -0.840 0.000 0.717 336 K HN 0.092 nan 8.250 nan 0.000 0.442 337 A N 1.706 124.340 122.820 -0.310 0.000 1.832 337 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 337 A C 2.145 179.700 177.584 -0.049 0.000 1.200 337 A CA 1.187 53.193 52.037 -0.052 0.000 0.610 337 A CB -0.880 18.118 19.000 -0.004 0.000 0.842 337 A HN 0.145 nan 8.150 nan 0.000 0.444 338 L N -0.511 120.674 121.223 -0.063 0.000 2.051 338 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 338 L C 3.120 179.955 176.870 -0.058 0.000 1.076 338 L CA 2.092 56.903 54.840 -0.049 0.000 0.758 338 L CB -1.205 40.827 42.059 -0.045 0.000 0.890 338 L HN 0.668 nan 8.230 nan 0.000 0.433 339 E N 0.607 120.764 120.200 -0.072 0.000 2.118 339 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 339 E C 2.053 178.609 176.600 -0.072 0.000 0.992 339 E CA 1.663 58.023 56.400 -0.067 0.000 0.804 339 E CB -0.770 28.886 29.700 -0.072 0.000 0.741 339 E HN 0.548 nan 8.360 nan 0.000 0.458 340 L N -0.506 120.673 121.223 -0.073 0.000 2.072 340 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 340 L C 2.886 179.637 176.870 -0.197 0.000 1.079 340 L CA 1.006 55.780 54.840 -0.109 0.000 0.752 340 L CB -0.389 41.636 42.059 -0.057 0.000 0.906 340 L HN 0.446 nan 8.230 nan 0.000 0.436 341 C N 0.131 119.335 119.300 -0.161 0.000 2.398 341 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 341 C C 2.815 177.728 174.990 -0.130 0.000 1.222 341 C CA 1.357 60.272 59.018 -0.172 0.000 1.746 341 C CB -0.605 27.122 27.740 -0.022 0.000 2.039 341 C HN 0.532 nan 8.230 nan 0.000 0.470 342 E N 0.939 121.094 120.200 -0.075 0.000 2.106 342 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 342 E C 1.777 178.333 176.600 -0.073 0.000 0.984 342 E CA 1.277 57.650 56.400 -0.044 0.000 0.806 342 E CB -0.443 29.238 29.700 -0.031 0.000 0.750 342 E HN 0.639 nan 8.360 nan 0.000 0.458 343 I N 0.092 120.596 120.570 -0.111 0.000 2.286 343 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 343 I C 2.249 178.271 176.117 -0.157 0.000 1.115 343 I CA 0.747 61.978 61.300 -0.116 0.000 1.392 343 I CB -0.247 37.680 38.000 -0.121 0.000 1.065 343 I HN 0.156 nan 8.210 nan 0.000 0.418 344 L N 0.469 121.526 121.223 -0.278 0.000 1.988 344 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 344 L C 2.916 179.710 176.870 -0.126 0.000 1.071 344 L CA 1.480 56.081 54.840 -0.398 0.000 0.744 344 L CB -0.705 40.685 42.059 -1.114 0.000 0.893 344 L HN 0.224 nan 8.230 nan 0.000 0.433 345 A N 0.428 123.240 122.820 -0.013 0.000 1.865 345 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 345 A C 2.572 180.202 177.584 0.076 0.000 1.191 345 A CA 2.814 54.942 52.037 0.151 0.000 0.623 345 A CB -0.882 18.215 19.000 0.162 0.000 0.826 345 A HN 0.357 nan 8.150 nan 0.000 0.444 346 K N -1.916 118.498 120.400 0.023 0.000 2.155 346 K HA 0.221 4.541 4.320 -0.000 0.000 0.203 346 K C 1.748 178.348 176.600 0.000 0.000 1.052 346 K CA 2.302 58.596 56.287 0.011 0.000 0.948 346 K CB -0.837 31.661 32.500 -0.003 0.000 0.728 346 K HN 0.938 nan 8.250 nan 0.000 0.448 347 E N -0.462 119.727 120.200 -0.019 0.000 2.617 347 E HA 0.129 4.479 4.350 -0.000 0.000 0.208 347 E C 1.877 178.454 176.600 -0.039 0.000 0.888 347 E CA 0.198 56.583 56.400 -0.026 0.000 1.485 347 E CB 0.164 29.844 29.700 -0.033 0.000 1.482 347 E HN 0.269 nan 8.360 nan 0.000 0.813 348 K N 0.082 120.443 120.400 -0.065 0.000 2.128 348 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 348 K C 0.041 176.608 176.600 -0.055 0.000 1.050 348 K CA 1.247 57.480 56.287 -0.089 0.000 0.966 348 K CB 0.413 32.817 32.500 -0.159 0.000 0.759 348 K HN 0.276 nan 8.250 nan 0.000 0.454 349 D N 0.574 120.977 120.400 0.005 0.000 2.879 349 D HA 0.044 4.684 4.640 -0.000 0.000 0.351 349 D C 0.742 177.161 176.300 0.198 0.000 1.239 349 D CA 0.030 54.107 54.000 0.127 0.000 0.771 349 D CB 0.372 41.351 40.800 0.299 0.000 1.176 349 D HN 0.091 nan 8.370 nan 0.000 0.496 350 T N -1.391 113.229 114.554 0.110 0.000 2.685 350 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 350 T C 2.091 176.860 174.700 0.115 0.000 1.034 350 T CA 0.817 62.981 62.100 0.107 0.000 1.149 350 T CB -0.384 68.518 68.868 0.057 0.000 0.860 350 T HN 0.431 nan 8.240 nan 0.000 0.449 351 I N 0.482 121.109 120.570 0.095 0.000 2.399 351 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 351 I C 2.339 178.502 176.117 0.075 0.000 1.146 351 I CA 1.285 62.627 61.300 0.071 0.000 1.412 351 I CB -0.051 37.980 38.000 0.053 0.000 1.076 351 I HN 0.161 nan 8.210 nan 0.000 0.432 352 R N -0.469 120.111 120.500 0.133 0.000 2.507 352 R HA -0.026 4.314 4.340 -0.000 0.000 0.298 352 R C 1.896 178.310 176.300 0.191 0.000 0.999 352 R CA -0.023 56.133 56.100 0.094 0.000 1.082 352 R CB 0.335 30.625 30.300 -0.016 0.000 1.246 352 R HN 0.091 nan 8.270 nan 0.000 0.553 353 K N 1.089 121.617 120.400 0.213 0.000 2.049 353 K HA -0.278 4.042 4.320 -0.000 0.000 0.219 353 K C 1.447 178.156 176.600 0.182 0.000 1.056 353 K CA 2.227 58.642 56.287 0.213 0.000 0.946 353 K CB -0.180 32.397 32.500 0.128 0.000 0.723 353 K HN 0.237 nan 8.250 nan 0.000 0.453 354 E N -1.011 119.262 120.200 0.121 0.000 2.153 354 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 354 E C 1.732 178.408 176.600 0.127 0.000 0.988 354 E CA 1.608 58.070 56.400 0.103 0.000 0.811 354 E CB -0.565 29.171 29.700 0.060 0.000 0.746 354 E HN 0.714 nan 8.360 nan 0.000 0.466 355 Y N -0.864 119.413 120.300 -0.038 0.000 2.114 355 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 355 Y C 1.826 177.716 175.900 -0.017 0.000 1.143 355 Y CA 1.747 59.780 58.100 -0.111 0.000 1.135 355 Y CB -0.745 37.479 38.460 -0.394 0.000 0.980 355 Y HN 0.099 nan 8.280 nan 0.000 0.499 356 W N 0.633 121.901 121.300 -0.053 0.000 2.338 356 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 356 W C 2.487 178.926 176.519 -0.133 0.000 1.212 356 W CA 0.876 58.124 57.345 -0.162 0.000 1.264 356 W CB -0.178 29.270 29.460 -0.020 0.000 1.142 356 W HN -0.127 nan 8.180 nan 0.000 0.512 357 R N -0.328 120.281 120.500 0.181 0.000 2.096 357 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 357 R C 1.957 178.292 176.300 0.058 0.000 1.127 357 R CA 1.634 57.797 56.100 0.104 0.000 0.968 357 R CB -1.561 28.800 30.300 0.101 0.000 0.861 357 R HN 0.416 nan 8.270 nan 0.000 0.440 358 Y N 1.311 121.569 120.300 -0.069 0.000 2.242 358 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 358 Y C 2.012 177.832 175.900 -0.133 0.000 1.137 358 Y CA 1.031 59.073 58.100 -0.097 0.000 1.181 358 Y CB -0.183 38.211 38.460 -0.109 0.000 0.989 358 Y HN -0.157 nan 8.280 nan 0.000 0.527 359 I N 0.714 121.011 120.570 -0.454 0.000 2.202 359 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 359 I C 2.702 178.674 176.117 -0.242 0.000 1.091 359 I CA 1.519 62.537 61.300 -0.470 0.000 1.368 359 I CB -1.940 35.907 38.000 -0.255 0.000 1.058 359 I HN 0.424 nan 8.210 nan 0.000 0.410 360 G N 1.046 109.786 108.800 -0.099 0.000 2.491 360 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G C 1.816 176.669 174.900 -0.079 0.000 1.180 360 G CA 0.516 45.585 45.100 -0.052 0.000 0.774 360 G HN 0.326 nan 8.290 nan 0.000 0.562 361 R N 0.389 120.834 120.500 -0.093 0.000 2.159 361 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 361 R C 2.901 179.127 176.300 -0.122 0.000 1.131 361 R CA 1.371 57.423 56.100 -0.080 0.000 0.982 361 R CB -0.324 29.949 30.300 -0.045 0.000 0.868 361 R HN 0.335 nan 8.270 nan 0.000 0.453 362 S N 1.073 116.637 115.700 -0.227 0.000 2.371 362 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 362 S C 1.979 176.502 174.600 -0.127 0.000 1.029 362 S CA 0.802 58.862 58.200 -0.233 0.000 0.978 362 S CB -0.057 62.900 63.200 -0.406 0.000 0.833 362 S HN 0.212 nan 8.310 nan 0.000 0.466 363 L N 1.303 122.485 121.223 -0.069 0.000 2.093 363 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 363 L C 2.867 179.776 176.870 0.065 0.000 1.085 363 L CA 0.919 55.797 54.840 0.064 0.000 0.755 363 L CB -0.543 41.562 42.059 0.075 0.000 0.904 363 L HN 0.270 nan 8.230 nan 0.000 0.435 364 Q N 0.354 120.154 119.800 -0.000 0.000 1.956 364 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 364 Q C 2.392 178.376 176.000 -0.027 0.000 0.998 364 Q CA 2.301 58.101 55.803 -0.005 0.000 0.855 364 Q CB -0.587 28.138 28.738 -0.021 0.000 0.928 364 Q HN 0.596 nan 8.270 nan 0.000 0.418 365 S N -0.443 115.224 115.700 -0.055 0.000 2.595 365 S HA -0.005 4.464 4.470 -0.000 0.000 0.235 365 S C 1.707 176.234 174.600 -0.122 0.000 0.974 365 S CA 1.232 59.391 58.200 -0.069 0.000 0.942 365 S CB -0.126 63.039 63.200 -0.059 0.000 0.766 365 S HN 0.405 nan 8.310 nan 0.000 0.536 366 K N 0.519 120.799 120.400 -0.199 0.000 2.348 366 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 366 K C 0.320 176.540 176.600 -0.634 0.000 1.052 366 K CA 0.523 56.553 56.287 -0.427 0.000 1.004 366 K CB -0.458 31.708 32.500 -0.558 0.000 0.873 366 K HN 0.805 nan 8.250 nan 0.000 0.523 367 H N -0.259 118.797 119.070 -0.025 0.000 2.488 367 H HA 0.582 5.138 4.556 -0.000 0.000 0.237 367 H C -1.032 174.283 175.328 -0.023 0.000 1.395 367 H CA -0.388 55.648 56.048 -0.021 0.000 1.491 367 H CB 1.228 30.978 29.762 -0.020 0.000 1.567 367 H HN 0.211 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.726 115.700 0.043 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517