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 3dmb_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADPKELQDKF WKALKSDRTV XLGLDGVEDG HARPXTAQIE GDSGGPIWFF DATA SEQUENCE TSKDNALIAX LGQGRRVIGA FSSKGHDLFA SISGSLREDT DPAVVDRLWN DATA SEQUENCE PYVAAWYEGG KDDPKLALLR LDADHAQIWL NGSSLLAGIK VLLG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 D N 3.850 124.253 120.400 0.005 0.000 2.341 3 D HA 0.330 4.973 4.640 0.005 0.000 0.245 3 D C -1.536 174.768 176.300 0.007 0.000 1.106 3 D CA -1.314 52.689 54.000 0.005 0.000 0.905 3 D CB 1.013 41.819 40.800 0.010 0.000 1.202 3 D HN 0.217 nan 8.370 nan 0.000 0.426 4 P HA -0.054 nan 4.420 nan 0.000 0.242 4 P C 1.054 178.368 177.300 0.024 0.000 1.197 4 P CA 0.370 63.470 63.100 -0.001 0.000 0.765 4 P CB 0.314 32.003 31.700 -0.018 0.000 0.936 5 K N 1.630 122.053 120.400 0.038 0.000 2.063 5 K HA -0.172 4.151 4.320 0.005 0.000 0.208 5 K C 1.968 178.614 176.600 0.077 0.000 1.048 5 K CA 1.609 57.935 56.287 0.065 0.000 0.928 5 K CB -0.465 32.068 32.500 0.054 0.000 0.713 5 K HN 0.146 nan 8.250 nan 0.000 0.442 6 E N -0.023 120.211 120.200 0.056 0.000 2.077 6 E HA -0.194 4.159 4.350 0.005 0.000 0.193 6 E C 2.073 178.714 176.600 0.067 0.000 0.989 6 E CA 1.285 57.721 56.400 0.058 0.000 0.800 6 E CB -0.152 29.573 29.700 0.042 0.000 0.746 6 E HN 0.269 nan 8.360 nan 0.000 0.452 7 L N 0.722 121.975 121.223 0.049 0.000 2.027 7 L HA -0.232 4.111 4.340 0.005 0.000 0.206 7 L C 2.819 179.731 176.870 0.071 0.000 1.074 7 L CA 1.294 56.159 54.840 0.042 0.000 0.745 7 L CB -0.270 41.784 42.059 -0.008 0.000 0.898 7 L HN 0.202 nan 8.230 nan 0.000 0.433 8 Q N -0.144 119.700 119.800 0.074 0.000 2.124 8 Q HA -0.245 4.098 4.340 0.005 0.000 0.202 8 Q C 1.643 177.801 176.000 0.264 0.000 0.977 8 Q CA 1.926 57.802 55.803 0.122 0.000 0.850 8 Q CB 0.137 28.973 28.738 0.164 0.000 0.901 8 Q HN 0.445 nan 8.270 nan 0.000 0.429 9 D N -0.286 120.259 120.400 0.242 0.000 2.097 9 D HA -0.135 4.508 4.640 0.005 0.000 0.195 9 D C 2.030 178.439 176.300 0.182 0.000 0.989 9 D CA 1.269 55.413 54.000 0.240 0.000 0.827 9 D CB -0.109 40.781 40.800 0.150 0.000 0.966 9 D HN 0.024 nan 8.370 nan 0.000 0.456 10 K N 0.098 120.579 120.400 0.136 0.000 2.063 10 K HA -0.128 4.195 4.320 0.005 0.000 0.208 10 K C 2.022 178.685 176.600 0.106 0.000 1.048 10 K CA 0.814 57.168 56.287 0.111 0.000 0.928 10 K CB -1.002 31.560 32.500 0.103 0.000 0.713 10 K HN 0.337 nan 8.250 nan 0.000 0.442 11 F N -0.194 119.723 119.950 -0.054 0.000 2.069 11 F HA -0.149 4.381 4.527 0.005 0.000 0.298 11 F C 1.970 177.620 175.800 -0.249 0.000 1.113 11 F CA 1.445 59.325 58.000 -0.199 0.000 1.214 11 F CB -0.592 38.181 39.000 -0.380 0.000 0.978 11 F HN 0.193 nan 8.300 nan 0.000 0.474 12 W N 1.011 122.116 121.300 -0.325 0.000 2.358 12 W HA -0.161 4.502 4.660 0.006 0.000 0.303 12 W C 2.715 179.059 176.519 -0.292 0.000 1.208 12 W CA 1.414 58.523 57.345 -0.394 0.000 1.274 12 W CB -0.465 28.925 29.460 -0.117 0.000 1.138 12 W HN -0.024 nan 8.180 nan 0.000 0.515 13 K N 0.605 121.049 120.400 0.073 0.000 2.002 13 K HA -0.205 4.118 4.320 0.005 0.000 0.209 13 K C 2.218 178.814 176.600 -0.006 0.000 1.048 13 K CA 1.747 58.058 56.287 0.040 0.000 0.930 13 K CB -0.459 32.075 32.500 0.057 0.000 0.714 13 K HN 0.082 nan 8.250 nan 0.000 0.438 14 A N 1.263 124.067 122.820 -0.027 0.000 1.908 14 A HA -0.171 4.151 4.320 0.005 0.000 0.218 14 A C 2.060 179.669 177.584 0.041 0.000 1.181 14 A CA 1.438 53.517 52.037 0.069 0.000 0.627 14 A CB -0.648 18.476 19.000 0.207 0.000 0.818 14 A HN 0.395 nan 8.150 nan 0.000 0.445 15 L N -0.268 120.703 121.223 -0.420 0.000 2.046 15 L HA -0.091 4.252 4.340 0.005 0.000 0.208 15 L C 2.272 179.054 176.870 -0.147 0.000 1.077 15 L CA 2.519 57.016 54.840 -0.571 0.000 0.747 15 L CB -0.505 40.941 42.059 -1.023 0.000 0.896 15 L HN 0.434 nan 8.230 nan 0.000 0.432 16 K N -1.120 119.234 120.400 -0.077 0.000 2.148 16 K HA -0.134 4.189 4.320 0.005 0.000 0.204 16 K C 2.130 178.735 176.600 0.007 0.000 1.050 16 K CA 1.408 57.689 56.287 -0.009 0.000 0.942 16 K CB -0.024 32.480 32.500 0.006 0.000 0.724 16 K HN 0.612 nan 8.250 nan 0.000 0.446 17 S N 0.157 115.869 115.700 0.021 0.000 2.371 17 S HA -0.049 4.424 4.470 0.005 0.000 0.221 17 S C 1.379 176.008 174.600 0.048 0.000 1.036 17 S CA 0.887 59.102 58.200 0.025 0.000 0.965 17 S CB -0.095 63.122 63.200 0.027 0.000 0.845 17 S HN 0.224 nan 8.310 nan 0.000 0.475 18 D N 1.090 121.555 120.400 0.109 0.000 2.240 18 D HA 0.190 4.833 4.640 0.005 0.000 0.206 18 D C 1.343 177.754 176.300 0.185 0.000 0.963 18 D CA 0.493 54.576 54.000 0.139 0.000 0.863 18 D CB -0.151 40.742 40.800 0.156 0.000 0.973 18 D HN 0.420 nan 8.370 nan 0.000 0.501 19 R N -1.035 119.602 120.500 0.228 0.000 3.702 19 R HA -0.145 4.198 4.340 0.005 0.000 0.318 19 R C 0.190 176.663 176.300 0.289 0.000 0.704 19 R CA 1.625 57.845 56.100 0.200 0.000 1.693 19 R CB -2.394 27.990 30.300 0.139 0.000 1.795 19 R HN 0.163 nan 8.270 nan 0.000 0.489 20 T N 2.888 117.616 114.554 0.290 0.000 2.853 20 T HA 0.410 4.763 4.350 0.005 0.000 0.298 20 T C 0.426 175.350 174.700 0.373 0.000 0.978 20 T CA 0.002 62.263 62.100 0.268 0.000 1.152 20 T CB 1.321 70.279 68.868 0.150 0.000 0.914 20 T HN 0.096 nan 8.240 nan 0.000 0.539 24 G N 3.465 112.251 108.800 -0.024 0.000 2.368 24 G HA2 0.738 4.701 3.960 0.005 0.000 0.320 24 G HA3 0.738 4.701 3.960 0.005 0.000 0.320 24 G C -0.926 173.959 174.900 -0.025 0.000 1.158 24 G CA -0.404 44.687 45.100 -0.016 0.000 0.912 24 G HN 0.345 nan 8.290 nan 0.000 0.456 25 L N 2.134 123.342 121.223 -0.024 0.000 2.305 25 L HA 0.281 4.624 4.340 0.005 0.000 0.284 25 L C -0.278 176.578 176.870 -0.022 0.000 1.013 25 L CA -0.939 53.887 54.840 -0.024 0.000 0.819 25 L CB 1.926 43.971 42.059 -0.023 0.000 1.227 25 L HN 0.442 nan 8.230 nan 0.000 0.417 26 D N 2.179 122.566 120.400 -0.021 0.000 2.425 26 D HA 0.351 4.994 4.640 0.005 0.000 0.247 26 D C 1.102 177.391 176.300 -0.019 0.000 1.147 26 D CA 1.575 55.562 54.000 -0.022 0.000 0.879 26 D CB 0.965 41.754 40.800 -0.018 0.000 1.179 26 D HN 0.745 nan 8.370 nan 0.000 0.456 27 G N 1.915 110.702 108.800 -0.022 0.000 2.179 27 G HA2 -0.198 3.765 3.960 0.005 0.000 0.260 27 G HA3 -0.198 3.765 3.960 0.005 0.000 0.260 27 G C -0.001 174.892 174.900 -0.011 0.000 0.977 27 G CA 0.330 45.420 45.100 -0.016 0.000 0.641 27 G HN 0.583 nan 8.290 nan 0.000 0.533 28 V N 0.178 120.086 119.914 -0.011 0.000 2.709 28 V HA 0.646 4.769 4.120 0.005 0.000 0.308 28 V C 0.563 176.661 176.094 0.005 0.000 1.062 28 V CA -0.223 62.076 62.300 -0.002 0.000 0.901 28 V CB 1.775 33.596 31.823 -0.003 0.000 1.003 28 V HN 0.407 nan 8.190 nan 0.000 0.425 29 E N 2.425 122.638 120.200 0.021 0.000 2.791 29 E HA -0.241 4.112 4.350 0.005 0.000 0.271 29 E C 0.294 176.939 176.600 0.076 0.000 1.044 29 E CA 0.979 57.411 56.400 0.054 0.000 0.814 29 E CB -1.401 28.334 29.700 0.059 0.000 1.400 29 E HN 1.023 nan 8.360 nan 0.000 0.423 30 D N -1.891 118.515 120.400 0.011 0.000 3.012 30 D HA -0.255 4.388 4.640 0.005 0.000 0.222 30 D C 0.977 177.177 176.300 -0.167 0.000 1.167 30 D CA 2.145 56.104 54.000 -0.069 0.000 0.854 30 D CB -1.541 39.222 40.800 -0.061 0.000 1.107 30 D HN 0.785 nan 8.370 nan 0.000 0.421 31 G N -0.181 108.564 108.800 -0.092 0.000 2.168 31 G HA2 -0.358 3.605 3.960 0.005 0.000 0.263 31 G HA3 -0.358 3.605 3.960 0.005 0.000 0.263 31 G C 0.250 175.094 174.900 -0.093 0.000 0.977 31 G CA 0.508 45.552 45.100 -0.093 0.000 0.659 31 G HN 0.632 nan 8.290 nan 0.000 0.533 32 H N 0.539 119.596 119.070 -0.020 0.000 3.034 32 H HA 0.383 4.942 4.556 0.005 0.000 0.324 32 H C 0.935 176.248 175.328 -0.026 0.000 1.015 32 H CA 0.898 56.933 56.048 -0.021 0.000 1.429 32 H CB 1.030 30.780 29.762 -0.020 0.000 1.429 32 H HN 0.538 nan 8.280 nan 0.000 0.585 33 A N 4.492 127.387 122.820 0.125 0.000 2.527 33 A HA 0.240 4.563 4.320 0.005 0.000 0.313 33 A C 0.733 178.340 177.584 0.038 0.000 1.410 33 A CA -0.797 51.272 52.037 0.054 0.000 1.060 33 A CB -0.371 18.654 19.000 0.041 0.000 1.137 33 A HN 0.623 nan 8.150 nan 0.000 0.542 34 R N 3.161 123.665 120.500 0.006 0.000 2.340 34 R HA 0.604 4.947 4.340 0.005 0.000 0.300 34 R C -2.736 173.545 176.300 -0.032 0.000 1.069 34 R CA -1.037 55.051 56.100 -0.020 0.000 0.984 34 R CB -0.253 30.024 30.300 -0.038 0.000 1.003 34 R HN 0.675 nan 8.270 nan 0.000 0.459 38 A N 3.334 126.282 122.820 0.213 0.000 2.388 38 A HA 0.715 5.038 4.320 0.005 0.000 0.257 38 A C 0.007 177.557 177.584 -0.056 0.000 1.095 38 A CA -0.362 51.543 52.037 -0.220 0.000 0.791 38 A CB 0.544 19.448 19.000 -0.159 0.000 1.029 38 A HN 0.713 nan 8.150 nan 0.000 0.489 39 Q N 0.742 120.486 119.800 -0.092 0.000 2.323 39 Q HA 0.598 4.941 4.340 0.005 0.000 0.271 39 Q C -0.932 175.137 176.000 0.115 0.000 1.048 39 Q CA -0.394 55.455 55.803 0.077 0.000 0.792 39 Q CB 2.427 31.289 28.738 0.206 0.000 1.280 39 Q HN 0.815 nan 8.270 nan 0.000 0.441 40 I N -1.863 118.771 120.570 0.107 0.000 2.785 40 I HA 0.566 4.739 4.170 0.005 0.000 0.302 40 I C -0.639 175.529 176.117 0.085 0.000 1.069 40 I CA -1.013 60.363 61.300 0.128 0.000 1.045 40 I CB 2.274 40.297 38.000 0.039 0.000 1.236 40 I HN 0.454 nan 8.210 nan 0.000 0.429 41 E N 3.257 123.511 120.200 0.089 0.000 2.259 41 E HA 0.516 4.869 4.350 0.005 0.000 0.281 41 E C 0.384 176.961 176.600 -0.038 0.000 1.027 41 E CA 0.368 56.783 56.400 0.025 0.000 0.838 41 E CB 1.351 31.074 29.700 0.039 0.000 1.066 41 E HN 1.054 nan 8.360 nan 0.000 0.401 42 G N 3.485 112.260 108.800 -0.041 0.000 2.697 42 G HA2 -0.280 3.683 3.960 0.005 0.000 0.240 42 G HA3 -0.280 3.683 3.960 0.005 0.000 0.240 42 G C 0.142 174.989 174.900 -0.089 0.000 1.346 42 G CA -0.106 44.953 45.100 -0.067 0.000 0.887 42 G HN 0.663 nan 8.290 nan 0.000 0.569 43 D N -0.110 120.228 120.400 -0.104 0.000 2.240 43 D HA 0.167 4.810 4.640 0.005 0.000 0.206 43 D C 1.759 177.950 176.300 -0.182 0.000 0.963 43 D CA 1.727 55.671 54.000 -0.093 0.000 0.863 43 D CB 0.141 40.909 40.800 -0.053 0.000 0.973 43 D HN 0.856 nan 8.370 nan 0.000 0.501 44 S N -1.138 114.346 115.700 -0.359 0.000 2.632 44 S HA 0.635 5.108 4.470 0.005 0.000 0.289 44 S C 0.217 174.173 174.600 -1.073 0.000 1.115 44 S CA -0.136 57.562 58.200 -0.836 0.000 0.889 44 S CB 2.739 65.607 63.200 -0.554 0.000 1.116 44 S HN 0.319 nan 8.310 nan 0.000 0.486 45 G N -0.270 107.358 108.800 -1.952 0.000 2.778 45 G HA2 0.353 4.316 3.960 0.005 0.000 0.686 45 G HA3 0.353 4.316 3.960 0.005 0.000 0.686 45 G C 0.238 174.637 174.900 -0.834 0.000 1.309 45 G CA -0.415 44.005 45.100 -1.134 0.000 0.904 45 G HN 1.465 nan 8.290 nan 0.000 0.593 46 G N 1.904 110.553 108.800 -0.252 0.000 2.535 46 G HA2 0.806 4.769 3.960 0.005 0.000 0.282 46 G HA3 0.806 4.769 3.960 0.005 0.000 0.282 46 G C -1.169 173.688 174.900 -0.071 0.000 1.350 46 G CA -0.157 44.931 45.100 -0.019 0.000 1.039 46 G HN 0.865 nan 8.290 nan 0.000 0.509 47 P HA 0.235 nan 4.420 nan 0.000 0.270 47 P C -0.601 176.439 177.300 -0.433 0.000 1.223 47 P CA -0.033 62.852 63.100 -0.358 0.000 0.785 47 P CB 0.936 32.187 31.700 -0.749 0.000 0.923 48 I N 1.147 121.488 120.570 -0.380 0.000 2.321 48 I HA 0.248 4.421 4.170 0.005 0.000 0.291 48 I C -0.142 175.622 176.117 -0.589 0.000 0.998 48 I CA -0.479 60.630 61.300 -0.319 0.000 1.227 48 I CB 0.410 38.350 38.000 -0.101 0.000 1.368 48 I HN 0.282 nan 8.210 nan 0.000 0.466 49 W N 6.224 127.275 121.300 -0.414 0.000 2.512 49 W HA 0.600 5.263 4.660 0.005 0.000 0.335 49 W C -0.874 175.260 176.519 -0.641 0.000 1.088 49 W CA -0.418 56.710 57.345 -0.362 0.000 1.236 49 W CB 1.013 30.335 29.460 -0.230 0.000 1.307 49 W HN 0.151 nan 8.180 nan 0.000 0.567 50 F N 2.264 122.350 119.950 0.227 0.000 2.579 50 F HA 0.372 4.902 4.527 0.004 0.000 0.325 50 F C -0.617 175.282 175.800 0.165 0.000 1.162 50 F CA -1.060 57.058 58.000 0.197 0.000 0.946 50 F CB 0.599 39.681 39.000 0.137 0.000 1.211 50 F HN 0.017 nan 8.300 nan 0.000 0.447 51 F N 1.782 121.997 119.950 0.442 0.000 2.484 51 F HA 0.496 5.026 4.527 0.005 0.000 0.360 51 F C 0.852 176.866 175.800 0.357 0.000 1.101 51 F CA 0.556 58.830 58.000 0.457 0.000 1.251 51 F CB 1.179 40.562 39.000 0.638 0.000 1.132 51 F HN 0.496 nan 8.300 nan 0.000 0.570 52 T N 0.823 115.708 114.554 0.552 0.000 2.626 52 T HA 0.545 4.897 4.350 0.005 0.000 0.299 52 T C -1.104 173.845 174.700 0.415 0.000 1.181 52 T CA -0.582 61.729 62.100 0.351 0.000 1.053 52 T CB 0.942 69.936 68.868 0.210 0.000 1.566 52 T HN 0.573 nan 8.240 nan 0.000 0.486 53 S N 0.797 116.656 115.700 0.265 0.000 2.537 53 S HA 0.533 5.006 4.470 0.005 0.000 0.301 53 S C 0.839 175.541 174.600 0.171 0.000 1.092 53 S CA -0.866 57.489 58.200 0.257 0.000 1.048 53 S CB 1.668 64.986 63.200 0.197 0.000 1.053 53 S HN 0.632 nan 8.310 nan 0.000 0.501 54 K N 1.403 121.895 120.400 0.153 0.000 2.160 54 K HA -0.150 4.173 4.320 0.005 0.000 0.206 54 K C 0.970 177.619 176.600 0.082 0.000 1.047 54 K CA 2.019 58.369 56.287 0.105 0.000 0.930 54 K CB -0.736 31.818 32.500 0.089 0.000 0.720 54 K HN 0.962 nan 8.250 nan 0.000 0.450 55 D N -0.168 120.282 120.400 0.082 0.000 2.324 55 D HA -0.067 4.576 4.640 0.005 0.000 0.235 55 D C 0.405 176.736 176.300 0.051 0.000 1.095 55 D CA -0.288 53.748 54.000 0.060 0.000 0.871 55 D CB -0.325 40.508 40.800 0.055 0.000 0.906 55 D HN -0.124 nan 8.370 nan 0.000 0.522 56 N N 0.622 119.357 118.700 0.059 0.000 2.492 56 N HA 0.080 4.823 4.740 0.005 0.000 0.262 56 N C 1.215 176.744 175.510 0.032 0.000 1.202 56 N CA 0.397 53.473 53.050 0.044 0.000 0.926 56 N CB 1.361 39.880 38.487 0.054 0.000 1.078 56 N HN 0.139 nan 8.380 nan 0.000 0.454 57 A N 4.949 127.781 122.820 0.020 0.000 1.883 57 A HA -0.141 4.182 4.320 0.005 0.000 0.217 57 A C 2.240 179.833 177.584 0.015 0.000 1.186 57 A CA 1.218 53.265 52.037 0.016 0.000 0.624 57 A CB -0.686 18.320 19.000 0.010 0.000 0.822 57 A HN 0.784 nan 8.150 nan 0.000 0.444 58 L N -0.508 120.721 121.223 0.010 0.000 2.127 58 L HA -0.229 4.114 4.340 0.005 0.000 0.211 58 L C 2.458 179.337 176.870 0.015 0.000 1.089 58 L CA 1.258 56.101 54.840 0.005 0.000 0.757 58 L CB -0.807 41.247 42.059 -0.008 0.000 0.899 58 L HN 0.402 nan 8.230 nan 0.000 0.434 59 I N 0.108 120.694 120.570 0.027 0.000 2.151 59 I HA -0.253 3.920 4.170 0.005 0.000 0.243 59 I C 1.922 178.056 176.117 0.028 0.000 1.080 59 I CA 0.746 62.067 61.300 0.035 0.000 1.339 59 I CB -0.487 37.542 38.000 0.049 0.000 1.039 59 I HN 0.232 nan 8.210 nan 0.000 0.409 63 G N 1.015 109.824 108.800 0.015 0.000 2.574 63 G HA2 -0.346 3.616 3.960 0.005 0.000 0.286 63 G HA3 -0.346 3.616 3.960 0.005 0.000 0.286 63 G C 0.476 175.386 174.900 0.016 0.000 1.212 63 G CA 0.646 45.755 45.100 0.015 0.000 0.979 63 G HN 0.224 nan 8.290 nan 0.000 0.557 64 Q N 1.700 121.508 119.800 0.013 0.000 2.369 64 Q HA 0.298 4.641 4.340 0.005 0.000 0.206 64 Q C 1.284 177.290 176.000 0.010 0.000 0.963 64 Q CA 1.577 57.388 55.803 0.013 0.000 0.894 64 Q CB 0.067 28.811 28.738 0.011 0.000 0.965 64 Q HN 1.958 nan 8.270 nan 0.000 0.475 65 G N 0.358 109.163 108.800 0.007 0.000 2.308 65 G HA2 0.189 4.152 3.960 0.005 0.000 0.288 65 G HA3 0.189 4.152 3.960 0.005 0.000 0.288 65 G C -1.676 173.224 174.900 -0.001 0.000 1.722 65 G CA -0.987 44.114 45.100 0.002 0.000 0.924 65 G HN 0.039 nan 8.290 nan 0.000 0.732 66 R N 1.721 122.218 120.500 -0.005 0.000 2.561 66 R HA 0.538 4.880 4.340 0.005 0.000 0.297 66 R C 0.097 176.389 176.300 -0.013 0.000 0.969 66 R CA -1.003 55.092 56.100 -0.008 0.000 0.879 66 R CB 1.090 31.385 30.300 -0.008 0.000 1.178 66 R HN 0.483 nan 8.270 nan 0.000 0.445 67 R N 2.462 122.955 120.500 -0.013 0.000 2.570 67 R HA 0.125 4.467 4.340 0.005 0.000 0.277 67 R C -0.053 176.233 176.300 -0.022 0.000 1.039 67 R CA 0.125 56.214 56.100 -0.017 0.000 1.065 67 R CB 0.850 31.142 30.300 -0.012 0.000 0.964 67 R HN 0.491 nan 8.270 nan 0.000 0.428 68 V N 0.374 120.270 119.914 -0.030 0.000 3.102 68 V HA 0.624 4.747 4.120 0.005 0.000 0.312 68 V C -0.405 175.670 176.094 -0.032 0.000 1.135 68 V CA -1.123 61.158 62.300 -0.031 0.000 1.022 68 V CB 2.838 34.639 31.823 -0.038 0.000 1.056 68 V HN 0.404 nan 8.190 nan 0.000 0.436 69 I N 1.892 122.450 120.570 -0.020 0.000 2.466 69 I HA 0.659 4.832 4.170 0.005 0.000 0.289 69 I C 0.483 176.609 176.117 0.015 0.000 1.026 69 I CA -0.062 61.234 61.300 -0.006 0.000 1.078 69 I CB 1.453 39.457 38.000 0.007 0.000 1.249 69 I HN 1.037 nan 8.210 nan 0.000 0.429 70 G N 4.776 113.601 108.800 0.041 0.000 2.335 70 G HA2 0.630 4.593 3.960 0.005 0.000 0.316 70 G HA3 0.630 4.593 3.960 0.005 0.000 0.316 70 G C -0.456 174.531 174.900 0.144 0.000 1.129 70 G CA -0.394 44.760 45.100 0.091 0.000 0.899 70 G HN 0.708 nan 8.290 nan 0.000 0.448 71 A N 2.339 125.248 122.820 0.149 0.000 2.260 71 A HA 0.699 5.022 4.320 0.005 0.000 0.308 71 A C -1.226 176.514 177.584 0.260 0.000 1.254 71 A CA -0.551 51.591 52.037 0.175 0.000 0.874 71 A CB 0.464 19.523 19.000 0.099 0.000 1.153 71 A HN 0.807 nan 8.150 nan 0.000 0.527 72 F N 3.140 123.188 119.950 0.163 0.000 2.540 72 F HA 0.667 5.197 4.527 0.004 0.000 0.317 72 F C 0.105 175.977 175.800 0.121 0.000 1.104 72 F CA -0.222 57.871 58.000 0.155 0.000 0.913 72 F CB 2.174 41.303 39.000 0.215 0.000 1.170 72 F HN 0.600 nan 8.300 nan 0.000 0.450 73 S N 2.991 118.081 115.700 -1.017 0.000 2.548 73 S HA 0.689 5.162 4.470 0.005 0.000 0.286 73 S C -0.741 173.080 174.600 -1.298 0.000 1.098 73 S CA -0.532 57.052 58.200 -1.026 0.000 0.930 73 S CB 1.219 63.969 63.200 -0.749 0.000 1.070 73 S HN 0.947 nan 8.310 nan 0.000 0.480 74 S N 1.558 116.781 115.700 -0.795 0.000 2.593 74 S HA 0.331 4.804 4.470 0.005 0.000 0.269 74 S C -0.021 174.443 174.600 -0.227 0.000 1.334 74 S CA -0.773 57.203 58.200 -0.372 0.000 1.015 74 S CB 0.252 63.381 63.200 -0.119 0.000 0.912 74 S HN 0.877 nan 8.310 nan 0.000 0.541 75 K N 0.542 120.871 120.400 -0.118 0.000 2.416 75 K HA 0.352 4.675 4.320 0.005 0.000 0.283 75 K C 1.260 177.817 176.600 -0.072 0.000 1.037 75 K CA 0.862 57.103 56.287 -0.076 0.000 0.995 75 K CB -0.276 32.196 32.500 -0.047 0.000 0.938 75 K HN 1.133 nan 8.250 nan 0.000 0.475 76 G N 3.479 112.214 108.800 -0.109 0.000 2.232 76 G HA2 -0.259 3.704 3.960 0.005 0.000 0.226 76 G HA3 -0.259 3.704 3.960 0.005 0.000 0.226 76 G C 0.088 174.979 174.900 -0.015 0.000 0.996 76 G CA 0.201 45.247 45.100 -0.090 0.000 0.626 76 G HN 1.051 nan 8.290 nan 0.000 0.509 77 H N 0.634 119.584 119.070 -0.199 0.000 2.886 77 H HA -0.171 4.388 4.556 0.005 0.000 0.294 77 H C 1.225 176.427 175.328 -0.210 0.000 1.246 77 H CA 0.662 56.524 56.048 -0.310 0.000 1.142 77 H CB -1.147 28.605 29.762 -0.017 0.000 1.358 77 H HN 0.750 nan 8.280 nan 0.000 0.406 78 D N 0.493 120.847 120.400 -0.076 0.000 2.348 78 D HA 0.075 4.718 4.640 0.005 0.000 0.211 78 D C 0.910 177.202 176.300 -0.013 0.000 0.998 78 D CA 0.253 54.252 54.000 -0.003 0.000 0.873 78 D CB 1.104 41.916 40.800 0.021 0.000 0.925 78 D HN 0.359 nan 8.370 nan 0.000 0.524 79 L N -0.118 121.000 121.223 -0.175 0.000 2.493 79 L HA 0.460 4.803 4.340 0.005 0.000 0.265 79 L C -1.940 174.728 176.870 -0.336 0.000 0.954 79 L CA -0.739 54.068 54.840 -0.055 0.000 0.844 79 L CB 1.985 44.100 42.059 0.093 0.000 1.302 79 L HN -0.307 nan 8.230 nan 0.000 0.405 80 F N 3.562 123.629 119.950 0.195 0.000 2.508 80 F HA 0.872 5.402 4.527 0.005 0.000 0.325 80 F C 0.260 176.317 175.800 0.429 0.000 1.090 80 F CA -0.438 57.678 58.000 0.194 0.000 0.945 80 F CB 2.285 41.312 39.000 0.044 0.000 1.156 80 F HN 0.513 nan 8.300 nan 0.000 0.463 81 A N 1.370 124.552 122.820 0.603 0.000 2.455 81 A HA 0.636 4.959 4.320 0.005 0.000 0.300 81 A C -1.166 176.672 177.584 0.423 0.000 1.040 81 A CA -0.683 51.649 52.037 0.492 0.000 0.697 81 A CB 1.669 20.899 19.000 0.382 0.000 1.265 81 A HN 0.554 nan 8.150 nan 0.000 0.407 82 S N 2.037 117.960 115.700 0.371 0.000 2.422 82 S HA 0.640 5.113 4.470 0.005 0.000 0.308 82 S C -0.585 174.045 174.600 0.049 0.000 1.097 82 S CA -0.391 57.959 58.200 0.249 0.000 1.099 82 S CB -0.344 63.069 63.200 0.353 0.000 0.976 82 S HN 0.466 nan 8.310 nan 0.000 0.471 83 I N 4.665 125.245 120.570 0.016 0.000 2.339 83 I HA 0.351 4.524 4.170 0.005 0.000 0.290 83 I C 0.214 176.263 176.117 -0.114 0.000 0.994 83 I CA -0.426 60.816 61.300 -0.096 0.000 1.191 83 I CB 1.825 39.815 38.000 -0.016 0.000 1.343 83 I HN 0.625 nan 8.210 nan 0.000 0.458 84 S N 4.448 119.988 115.700 -0.267 0.000 2.501 84 S HA 0.990 5.463 4.470 0.005 0.000 0.301 84 S C -0.258 174.177 174.600 -0.276 0.000 1.096 84 S CA -0.333 57.692 58.200 -0.291 0.000 1.063 84 S CB 2.297 65.245 63.200 -0.420 0.000 1.042 84 S HN 0.990 nan 8.310 nan 0.000 0.494 85 G N 0.672 109.382 108.800 -0.150 0.000 2.356 85 G HA2 0.466 4.429 3.960 0.005 0.000 0.281 85 G HA3 0.466 4.429 3.960 0.005 0.000 0.281 85 G C -1.340 173.529 174.900 -0.051 0.000 1.246 85 G CA -0.148 44.896 45.100 -0.093 0.000 0.889 85 G HN 1.167 nan 8.290 nan 0.000 0.486 86 S N -1.042 114.637 115.700 -0.035 0.000 2.503 86 S HA 0.731 5.204 4.470 0.005 0.000 0.301 86 S C -1.228 173.359 174.600 -0.022 0.000 1.087 86 S CA -0.496 57.688 58.200 -0.025 0.000 1.042 86 S CB 1.381 64.570 63.200 -0.020 0.000 1.043 86 S HN 1.069 nan 8.310 nan 0.000 0.489 87 L N 5.434 126.646 121.223 -0.017 0.000 2.329 87 L HA 0.791 5.134 4.340 0.005 0.000 0.279 87 L C -0.365 176.503 176.870 -0.003 0.000 1.014 87 L CA -0.066 54.768 54.840 -0.010 0.000 0.814 87 L CB 1.211 43.253 42.059 -0.027 0.000 1.257 87 L HN 0.902 nan 8.230 nan 0.000 0.424 88 R N 2.372 122.877 120.500 0.008 0.000 2.734 88 R HA 0.500 4.843 4.340 0.005 0.000 0.271 88 R C -1.208 175.123 176.300 0.051 0.000 1.021 88 R CA -0.927 55.186 56.100 0.022 0.000 0.893 88 R CB 1.217 31.526 30.300 0.015 0.000 1.244 88 R HN 0.550 nan 8.270 nan 0.000 0.464 89 E N 0.688 120.924 120.200 0.061 0.000 2.354 89 E HA 0.074 4.427 4.350 0.005 0.000 0.269 89 E C -1.066 175.596 176.600 0.103 0.000 1.036 89 E CA -0.163 56.290 56.400 0.088 0.000 0.876 89 E CB 0.899 30.644 29.700 0.075 0.000 1.009 89 E HN 0.582 nan 8.360 nan 0.000 0.416 90 D N 2.930 123.422 120.400 0.152 0.000 2.934 90 D HA 0.088 4.731 4.640 0.005 0.000 0.249 90 D C -1.395 175.009 176.300 0.174 0.000 1.293 90 D CA -0.324 53.786 54.000 0.183 0.000 0.812 90 D CB 0.371 41.331 40.800 0.265 0.000 1.439 90 D HN 0.201 nan 8.370 nan 0.000 0.555 91 T N 1.468 116.080 114.554 0.096 0.000 4.104 91 T HA 0.108 4.461 4.350 0.005 0.000 0.285 91 T C -0.139 174.570 174.700 0.015 0.000 1.346 91 T CA -0.334 61.793 62.100 0.046 0.000 1.158 91 T CB -0.165 68.731 68.868 0.046 0.000 1.290 91 T HN 0.168 nan 8.240 nan 0.000 0.975 92 D N 2.797 123.192 120.400 -0.007 0.000 2.347 92 D HA 0.231 4.874 4.640 0.005 0.000 0.235 92 D C -1.488 174.767 176.300 -0.075 0.000 1.149 92 D CA -2.587 51.395 54.000 -0.030 0.000 0.850 92 D CB 1.689 42.478 40.800 -0.018 0.000 1.061 92 D HN 0.050 nan 8.370 nan 0.000 0.487 93 P HA -0.168 nan 4.420 nan 0.000 0.216 93 P C 0.937 178.185 177.300 -0.086 0.000 1.150 93 P CA 1.522 64.578 63.100 -0.074 0.000 0.843 93 P CB 0.210 31.870 31.700 -0.067 0.000 0.787 94 A N -0.826 121.946 122.820 -0.081 0.000 1.898 94 A HA -0.140 4.183 4.320 0.005 0.000 0.216 94 A C 2.310 179.820 177.584 -0.122 0.000 1.181 94 A CA 1.771 53.759 52.037 -0.083 0.000 0.620 94 A CB -1.594 17.370 19.000 -0.061 0.000 0.819 94 A HN 0.050 nan 8.150 nan 0.000 0.442 95 V N -0.485 119.310 119.914 -0.199 0.000 2.307 95 V HA -0.211 3.912 4.120 0.005 0.000 0.245 95 V C 2.547 178.475 176.094 -0.277 0.000 1.045 95 V CA 1.801 63.871 62.300 -0.384 0.000 1.024 95 V CB -0.952 30.393 31.823 -0.797 0.000 0.651 95 V HN 0.346 nan 8.190 nan 0.000 0.449 96 V N 1.047 120.872 119.914 -0.149 0.000 2.231 96 V HA -0.376 3.747 4.120 0.005 0.000 0.248 96 V C 2.481 178.691 176.094 0.193 0.000 1.054 96 V CA 2.660 65.034 62.300 0.124 0.000 1.015 96 V CB -0.828 31.064 31.823 0.116 0.000 0.638 96 V HN 0.743 nan 8.190 nan 0.000 0.444 97 D N -0.038 120.374 120.400 0.020 0.000 2.133 97 D HA -0.249 4.394 4.640 0.005 0.000 0.192 97 D C 2.280 178.619 176.300 0.066 0.000 1.001 97 D CA 1.970 55.969 54.000 -0.002 0.000 0.844 97 D CB -0.225 40.536 40.800 -0.065 0.000 0.944 97 D HN 0.393 nan 8.370 nan 0.000 0.447 98 R N -0.659 119.848 120.500 0.012 0.000 2.092 98 R HA 0.060 4.403 4.340 0.005 0.000 0.231 98 R C 2.430 178.760 176.300 0.050 0.000 1.119 98 R CA 0.915 57.018 56.100 0.005 0.000 0.970 98 R CB -0.206 30.058 30.300 -0.060 0.000 0.864 98 R HN 0.316 nan 8.270 nan 0.000 0.440 99 L N -0.518 120.755 121.223 0.084 0.000 2.492 99 L HA 0.046 4.389 4.340 0.005 0.000 0.223 99 L C 0.981 177.999 176.870 0.248 0.000 1.132 99 L CA -0.325 54.615 54.840 0.167 0.000 0.850 99 L CB -0.192 41.995 42.059 0.213 0.000 0.966 99 L HN 0.286 nan 8.230 nan 0.000 0.454 100 W N 3.869 125.203 121.300 0.056 0.000 2.193 100 W HA 0.034 4.697 4.660 0.005 0.000 0.338 100 W C -0.123 176.359 176.519 -0.061 0.000 1.310 100 W CA 0.532 57.856 57.345 -0.034 0.000 1.243 100 W CB 0.652 30.091 29.460 -0.035 0.000 1.165 100 W HN 0.275 nan 8.180 nan 0.000 0.566 101 N N 3.261 121.577 118.700 -0.639 0.000 3.046 101 N HA 0.341 5.084 4.740 0.005 0.000 0.243 101 N C -2.706 172.427 175.510 -0.630 0.000 1.452 101 N CA -1.453 51.351 53.050 -0.409 0.000 0.882 101 N CB 1.120 39.505 38.487 -0.169 0.000 1.425 101 N HN -0.044 nan 8.380 nan 0.000 0.517 102 P HA -0.080 nan 4.420 nan 0.000 0.219 102 P C 0.537 177.441 177.300 -0.661 0.000 1.146 102 P CA 1.379 64.180 63.100 -0.497 0.000 0.808 102 P CB -0.090 31.330 31.700 -0.468 0.000 0.779 103 Y N -1.244 118.707 120.300 -0.582 0.000 2.220 103 Y HA -0.129 4.424 4.550 0.005 0.000 0.291 103 Y C 2.369 177.455 175.900 -1.357 0.000 1.129 103 Y CA 0.824 58.472 58.100 -0.753 0.000 1.161 103 Y CB -1.331 36.790 38.460 -0.565 0.000 0.997 103 Y HN -0.246 nan 8.280 nan 0.000 0.522 104 V N -0.254 118.942 119.914 -1.197 0.000 2.358 104 V HA -0.272 3.851 4.120 0.005 0.000 0.246 104 V C 2.522 177.889 176.094 -1.210 0.000 1.047 104 V CA 1.523 62.935 62.300 -1.481 0.000 1.035 104 V CB -1.390 29.550 31.823 -1.472 0.000 0.658 104 V HN 0.438 nan 8.190 nan 0.000 0.452 105 A N 0.357 122.443 122.820 -1.223 0.000 1.986 105 A HA -0.183 4.140 4.320 0.005 0.000 0.220 105 A C 2.430 179.839 177.584 -0.291 0.000 1.171 105 A CA 2.153 53.832 52.037 -0.596 0.000 0.640 105 A CB -0.763 18.038 19.000 -0.331 0.000 0.811 105 A HN 0.597 nan 8.150 nan 0.000 0.451 106 A N -1.145 121.387 122.820 -0.480 0.000 1.940 106 A HA -0.161 4.162 4.320 0.005 0.000 0.219 106 A C 1.788 179.274 177.584 -0.164 0.000 1.176 106 A CA 1.405 53.249 52.037 -0.321 0.000 0.631 106 A CB -0.752 18.013 19.000 -0.392 0.000 0.814 106 A HN 0.791 nan 8.150 nan 0.000 0.446 107 W N -1.765 119.348 121.300 -0.312 0.000 3.077 107 W HA 0.249 4.912 4.660 0.005 0.000 0.245 107 W C -0.613 175.465 176.519 -0.736 0.000 1.316 107 W CA -0.264 56.770 57.345 -0.519 0.000 1.537 107 W CB -1.004 28.044 29.460 -0.687 0.000 1.131 107 W HN 0.293 nan 8.180 nan 0.000 0.695 108 Y N 0.019 120.439 120.300 0.200 0.000 2.406 108 Y HA 0.205 4.758 4.550 0.005 0.000 0.340 108 Y C 1.370 177.363 175.900 0.154 0.000 0.975 108 Y CA -1.550 56.675 58.100 0.209 0.000 1.056 108 Y CB 1.410 40.051 38.460 0.303 0.000 1.210 108 Y HN -0.277 nan 8.280 nan 0.000 0.448 109 E N 2.150 122.515 120.200 0.275 0.000 2.028 109 E HA -0.057 4.296 4.350 0.005 0.000 0.191 109 E C 1.969 178.666 176.600 0.163 0.000 0.988 109 E CA 1.837 58.340 56.400 0.172 0.000 0.799 109 E CB -0.275 29.506 29.700 0.134 0.000 0.755 109 E HN 0.908 nan 8.360 nan 0.000 0.447 110 G N -1.196 107.708 108.800 0.173 0.000 3.141 110 G HA2 0.391 4.354 3.960 0.005 0.000 0.218 110 G HA3 0.391 4.354 3.960 0.005 0.000 0.218 110 G C 0.788 175.743 174.900 0.092 0.000 1.170 110 G CA 0.351 45.516 45.100 0.108 0.000 0.769 110 G HN 0.633 nan 8.290 nan 0.000 0.546 111 G N 0.849 109.773 108.800 0.206 0.000 2.528 111 G HA2 -0.330 3.633 3.960 0.005 0.000 0.262 111 G HA3 -0.330 3.633 3.960 0.005 0.000 0.262 111 G C 1.039 175.843 174.900 -0.159 0.000 1.200 111 G CA 0.445 45.661 45.100 0.192 0.000 0.951 111 G HN 0.359 nan 8.290 nan 0.000 0.566 112 K N 0.386 120.359 120.400 -0.711 0.000 2.103 112 K HA -0.048 4.275 4.320 0.005 0.000 0.207 112 K C 1.457 177.845 176.600 -0.353 0.000 1.048 112 K CA 1.735 57.544 56.287 -0.796 0.000 0.930 112 K CB -0.149 31.835 32.500 -0.859 0.000 0.716 112 K HN 0.423 nan 8.250 nan 0.000 0.444 113 D N 0.965 121.224 120.400 -0.234 0.000 2.319 113 D HA -0.041 4.602 4.640 0.005 0.000 0.230 113 D C -0.178 176.080 176.300 -0.069 0.000 1.094 113 D CA 0.310 54.232 54.000 -0.130 0.000 0.856 113 D CB -0.200 40.539 40.800 -0.103 0.000 0.915 113 D HN 0.076 nan 8.370 nan 0.000 0.517 114 D N 1.038 121.404 120.400 -0.056 0.000 2.382 114 D HA -0.004 4.639 4.640 0.005 0.000 0.259 114 D C -1.491 174.813 176.300 0.008 0.000 1.224 114 D CA -1.578 52.434 54.000 0.019 0.000 0.894 114 D CB 1.615 42.475 40.800 0.100 0.000 1.127 114 D HN -0.034 nan 8.370 nan 0.000 0.487 115 P HA -0.106 nan 4.420 nan 0.000 0.219 115 P C 0.948 178.282 177.300 0.057 0.000 1.146 115 P CA 1.529 64.648 63.100 0.031 0.000 0.808 115 P CB 0.152 31.871 31.700 0.032 0.000 0.779 116 K N -0.212 120.245 120.400 0.096 0.000 2.486 116 K HA 0.033 4.356 4.320 0.005 0.000 0.194 116 K C 0.846 177.557 176.600 0.185 0.000 1.033 116 K CA 0.295 56.667 56.287 0.143 0.000 1.004 116 K CB -1.409 31.198 32.500 0.178 0.000 0.798 116 K HN 0.211 nan 8.250 nan 0.000 0.495 117 L N 1.174 122.448 121.223 0.086 0.000 2.410 117 L HA 0.502 4.845 4.340 0.005 0.000 0.273 117 L C -0.027 176.891 176.870 0.080 0.000 1.144 117 L CA -0.426 54.397 54.840 -0.029 0.000 0.863 117 L CB 1.035 42.871 42.059 -0.371 0.000 1.140 117 L HN 0.344 nan 8.230 nan 0.000 0.463 118 A N 5.644 128.578 122.820 0.191 0.000 2.454 118 A HA 0.764 5.087 4.320 0.005 0.000 0.302 118 A C -1.705 175.994 177.584 0.192 0.000 1.079 118 A CA -0.626 51.508 52.037 0.163 0.000 0.731 118 A CB 1.772 20.865 19.000 0.154 0.000 1.299 118 A HN 0.622 nan 8.150 nan 0.000 0.413 119 L N 1.565 122.856 121.223 0.114 0.000 2.381 119 L HA 0.689 5.031 4.340 0.005 0.000 0.274 119 L C -1.259 175.714 176.870 0.172 0.000 0.988 119 L CA -0.231 54.645 54.840 0.060 0.000 0.824 119 L CB 1.515 43.513 42.059 -0.101 0.000 1.263 119 L HN 0.670 nan 8.230 nan 0.000 0.410 120 L N 4.764 126.129 121.223 0.237 0.000 2.331 120 L HA 0.703 5.046 4.340 0.005 0.000 0.275 120 L C -0.284 176.763 176.870 0.294 0.000 1.022 120 L CA -0.842 54.145 54.840 0.246 0.000 0.812 120 L CB 1.666 43.861 42.059 0.226 0.000 1.257 120 L HN 0.656 nan 8.230 nan 0.000 0.435 121 R N 2.077 122.644 120.500 0.113 0.000 2.621 121 R HA 0.713 5.056 4.340 0.005 0.000 0.292 121 R C -1.606 174.642 176.300 -0.087 0.000 0.969 121 R CA -0.898 55.090 56.100 -0.187 0.000 0.887 121 R CB 2.023 31.928 30.300 -0.660 0.000 1.180 121 R HN 0.361 nan 8.270 nan 0.000 0.450 122 L N 2.558 123.731 121.223 -0.082 0.000 2.298 122 L HA 0.416 4.758 4.340 0.005 0.000 0.284 122 L C -1.225 175.585 176.870 -0.101 0.000 1.013 122 L CA -0.441 54.404 54.840 0.009 0.000 0.824 122 L CB 1.483 43.684 42.059 0.237 0.000 1.221 122 L HN 0.672 nan 8.230 nan 0.000 0.418 123 D N 5.768 126.117 120.400 -0.084 0.000 2.456 123 D HA 0.374 5.017 4.640 0.005 0.000 0.219 123 D C -0.255 176.027 176.300 -0.030 0.000 1.126 123 D CA 0.049 54.006 54.000 -0.072 0.000 0.890 123 D CB 1.557 42.316 40.800 -0.067 0.000 1.025 123 D HN 0.694 nan 8.370 nan 0.000 0.511 124 A N 2.772 125.593 122.820 0.001 0.000 2.302 124 A HA 0.162 4.485 4.320 0.005 0.000 0.295 124 A C 1.201 178.785 177.584 -0.000 0.000 1.235 124 A CA -0.567 51.464 52.037 -0.010 0.000 0.876 124 A CB 0.471 19.489 19.000 0.030 0.000 1.133 124 A HN 0.470 nan 8.150 nan 0.000 0.533 125 D N 2.167 122.541 120.400 -0.042 0.000 2.216 125 D HA -0.056 4.587 4.640 0.005 0.000 0.208 125 D C 0.530 176.873 176.300 0.071 0.000 0.960 125 D CA 1.414 55.431 54.000 0.029 0.000 0.861 125 D CB -0.121 40.721 40.800 0.069 0.000 0.985 125 D HN 0.761 nan 8.370 nan 0.000 0.493 126 H N -1.243 117.796 119.070 -0.051 0.000 2.990 126 H HA 0.728 5.287 4.556 0.005 0.000 0.343 126 H C -1.708 173.520 175.328 -0.167 0.000 1.270 126 H CA -1.043 54.943 56.048 -0.103 0.000 1.118 126 H CB 1.569 31.277 29.762 -0.089 0.000 1.861 126 H HN 0.143 nan 8.280 nan 0.000 0.544 127 A N 1.125 123.874 122.820 -0.119 0.000 2.539 127 A HA 0.426 4.749 4.320 0.005 0.000 0.296 127 A C -1.144 176.313 177.584 -0.212 0.000 1.073 127 A CA -0.812 51.067 52.037 -0.264 0.000 0.700 127 A CB 2.480 21.095 19.000 -0.643 0.000 1.296 127 A HN 0.721 nan 8.150 nan 0.000 0.405 128 Q N 0.958 120.628 119.800 -0.216 0.000 2.293 128 Q HA 0.726 5.069 4.340 0.005 0.000 0.261 128 Q C -1.604 174.075 176.000 -0.535 0.000 0.960 128 Q CA -0.402 55.141 55.803 -0.434 0.000 0.882 128 Q CB 1.069 29.500 28.738 -0.512 0.000 1.275 128 Q HN 0.662 nan 8.270 nan 0.000 0.445 129 I N 3.247 123.458 120.570 -0.599 0.000 2.436 129 I HA 0.419 4.592 4.170 0.005 0.000 0.289 129 I C -0.905 175.025 176.117 -0.312 0.000 1.010 129 I CA -0.698 60.439 61.300 -0.272 0.000 1.098 129 I CB 1.370 39.275 38.000 -0.159 0.000 1.266 129 I HN 0.508 nan 8.210 nan 0.000 0.434 130 W N 7.144 128.505 121.300 0.102 0.000 2.411 130 W HA 0.487 5.147 4.660 -0.000 0.000 0.317 130 W C -0.729 175.882 176.519 0.153 0.000 1.030 130 W CA -0.663 56.751 57.345 0.115 0.000 1.239 130 W CB 1.653 31.186 29.460 0.122 0.000 1.304 130 W HN 0.190 nan 8.180 nan 0.000 0.437 131 L N 3.311 124.700 121.223 0.277 0.000 2.371 131 L HA 0.197 4.540 4.340 0.005 0.000 0.272 131 L C 0.316 177.332 176.870 0.242 0.000 1.124 131 L CA -0.022 54.946 54.840 0.213 0.000 0.816 131 L CB 0.442 42.579 42.059 0.130 0.000 1.129 131 L HN 0.334 nan 8.230 nan 0.000 0.448 132 N N 1.408 120.239 118.700 0.217 0.000 2.682 132 N HA 0.374 5.117 4.740 0.005 0.000 0.252 132 N C -0.310 175.286 175.510 0.143 0.000 1.081 132 N CA -0.215 52.964 53.050 0.216 0.000 0.844 132 N CB 1.298 39.990 38.487 0.342 0.000 1.167 132 N HN 0.673 nan 8.380 nan 0.000 0.523 133 G N 0.440 109.307 108.800 0.112 0.000 2.522 133 G HA2 0.435 4.398 3.960 0.005 0.000 0.304 133 G HA3 0.435 4.398 3.960 0.005 0.000 0.304 133 G C -0.390 174.554 174.900 0.073 0.000 1.210 133 G CA -0.532 44.617 45.100 0.082 0.000 0.960 133 G HN 0.523 nan 8.290 nan 0.000 0.497 134 S N -1.219 114.515 115.700 0.057 0.000 2.617 134 S HA 0.699 5.172 4.470 0.005 0.000 0.283 134 S C -0.135 174.488 174.600 0.040 0.000 1.189 134 S CA -0.250 57.979 58.200 0.047 0.000 1.036 134 S CB 1.603 64.826 63.200 0.039 0.000 1.014 134 S HN 1.300 nan 8.310 nan 0.000 0.522 135 S N 1.635 117.355 115.700 0.034 0.000 2.733 135 S HA 0.487 4.960 4.470 0.005 0.000 0.294 135 S C -0.749 173.865 174.600 0.022 0.000 1.149 135 S CA -0.874 57.343 58.200 0.028 0.000 1.034 135 S CB 0.269 63.486 63.200 0.028 0.000 1.015 135 S HN 0.700 nan 8.310 nan 0.000 0.486 136 L N 3.919 125.154 121.223 0.019 0.000 2.361 136 L HA 0.356 4.699 4.340 0.005 0.000 0.278 136 L C 0.108 176.986 176.870 0.014 0.000 1.113 136 L CA -0.521 54.328 54.840 0.016 0.000 0.849 136 L CB 0.535 42.603 42.059 0.014 0.000 1.155 136 L HN 0.600 nan 8.230 nan 0.000 0.452 137 L N 3.030 124.260 121.223 0.012 0.000 2.476 137 L HA 0.333 4.676 4.340 0.005 0.000 0.255 137 L C 0.878 177.753 176.870 0.009 0.000 1.218 137 L CA -0.510 54.336 54.840 0.010 0.000 0.819 137 L CB 0.456 42.520 42.059 0.008 0.000 1.119 137 L HN 0.654 nan 8.230 nan 0.000 0.485 138 A N 0.633 123.458 122.820 0.007 0.000 2.498 138 A HA 0.397 4.720 4.320 0.005 0.000 0.239 138 A C 0.525 178.112 177.584 0.006 0.000 1.068 138 A CA 0.129 52.170 52.037 0.007 0.000 0.766 138 A CB -0.088 18.915 19.000 0.006 0.000 1.003 138 A HN 0.795 nan 8.150 nan 0.000 0.497 139 G N 0.668 109.471 108.800 0.006 0.000 2.406 139 G HA2 0.468 4.431 3.960 0.005 0.000 0.251 139 G HA3 0.468 4.431 3.960 0.005 0.000 0.251 139 G C -0.317 174.585 174.900 0.004 0.000 1.271 139 G CA -0.362 44.741 45.100 0.005 0.000 0.859 139 G HN 0.682 nan 8.290 nan 0.000 0.540 140 I N 1.909 122.481 120.570 0.004 0.000 2.389 140 I HA 0.232 4.405 4.170 0.005 0.000 0.288 140 I C 0.118 176.237 176.117 0.003 0.000 0.999 140 I CA -0.681 60.621 61.300 0.003 0.000 1.129 140 I CB 1.982 39.983 38.000 0.003 0.000 1.288 140 I HN 0.320 nan 8.210 nan 0.000 0.444 141 K N 5.340 125.742 120.400 0.003 0.000 2.276 141 K HA 0.582 4.905 4.320 0.005 0.000 0.283 141 K C -0.936 175.666 176.600 0.002 0.000 1.044 141 K CA -0.443 55.845 56.287 0.002 0.000 0.944 141 K CB 1.839 34.340 32.500 0.002 0.000 1.012 141 K HN 0.280 nan 8.250 nan 0.000 0.472 142 V N 4.160 124.075 119.914 0.002 0.000 2.709 142 V HA 0.199 4.322 4.120 0.005 0.000 0.308 142 V C -0.448 175.647 176.094 0.001 0.000 1.062 142 V CA -1.098 61.203 62.300 0.001 0.000 0.901 142 V CB 1.863 33.687 31.823 0.001 0.000 1.003 142 V HN 0.593 nan 8.190 nan 0.000 0.425 143 L N 4.999 126.223 121.223 0.001 0.000 2.410 143 L HA 0.371 4.714 4.340 0.005 0.000 0.273 143 L C -0.132 176.738 176.870 0.001 0.000 1.152 143 L CA 0.370 55.210 54.840 0.001 0.000 0.855 143 L CB 0.668 42.728 42.059 0.001 0.000 1.129 143 L HN 0.489 nan 8.230 nan 0.000 0.463 144 L N 3.050 124.273 121.223 0.001 0.000 2.272 144 L HA 0.478 4.821 4.340 0.005 0.000 0.289 144 L C 0.825 177.695 176.870 0.001 0.000 1.032 144 L CA -0.311 54.529 54.840 0.001 0.000 0.810 144 L CB 1.595 43.654 42.059 0.001 0.000 1.205 144 L HN 0.693 nan 8.230 nan 0.000 0.422 145 G N 0.000 108.800 108.800 0.000 0.000 5.446 145 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 145 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 145 G CA 0.000 45.100 45.100 0.000 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925