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 2awp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIILPKLKY ALNALSPHIS EETLNFHYNK HHAGYVNKLN GLIKDTPFAT DATA SEQUENCE KSLVEIMKES TGAIFNNAAQ IWNHSFYWDS MGPNCGGEPH GEIKEKIQED DATA SEQUENCE FGSFNNFKNE FSNVLCGHFG SGWGWLVLNN NNKLVILQTH DAGNPIKDNT DATA SEQUENCE GIPILTCDIW EHAYYIDYRN DRPSYVKAWW NLVNWNFANE NLKKALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 3.400 126.238 122.820 0.031 0.000 1.929 2 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 2 A C 0.938 178.549 177.584 0.045 0.000 1.211 2 A CA 1.631 53.692 52.037 0.040 0.000 0.657 2 A CB -0.241 18.789 19.000 0.051 0.000 0.827 2 A HN 0.649 nan 8.150 nan 0.000 0.462 3 I N -0.013 120.585 120.570 0.046 0.000 2.336 3 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 3 I C -0.423 175.713 176.117 0.031 0.000 0.991 3 I CA -0.351 60.979 61.300 0.051 0.000 1.227 3 I CB 0.922 38.961 38.000 0.066 0.000 1.366 3 I HN 0.141 nan 8.210 nan 0.000 0.466 4 I N 6.056 126.643 120.570 0.029 0.000 2.404 4 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 4 I C -0.058 176.055 176.117 -0.007 0.000 0.992 4 I CA -1.067 60.236 61.300 0.004 0.000 1.149 4 I CB 2.084 40.087 38.000 0.006 0.000 1.315 4 I HN 0.313 nan 8.210 nan 0.000 0.446 5 L N 9.526 130.715 121.223 -0.056 0.000 2.597 5 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 5 L C -2.189 174.651 176.870 -0.051 0.000 1.157 5 L CA -0.732 54.035 54.840 -0.123 0.000 0.928 5 L CB -0.483 41.420 42.059 -0.260 0.000 1.216 5 L HN 0.327 nan 8.230 nan 0.000 0.481 6 P HA 0.115 nan 4.420 nan 0.000 0.271 6 P C -0.841 176.487 177.300 0.046 0.000 1.216 6 P CA -0.325 62.790 63.100 0.025 0.000 0.776 6 P CB 0.408 32.138 31.700 0.050 0.000 0.881 7 K N 2.276 122.666 120.400 -0.016 0.000 2.414 7 K HA 0.134 4.454 4.320 -0.000 0.000 0.272 7 K C 0.440 176.862 176.600 -0.295 0.000 0.993 7 K CA -0.038 56.186 56.287 -0.104 0.000 0.964 7 K CB 0.168 32.595 32.500 -0.123 0.000 0.925 7 K HN 0.472 nan 8.250 nan 0.000 0.487 8 L N 2.785 123.628 121.223 -0.633 0.000 2.483 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.276 8 L C 1.445 177.895 176.870 -0.701 0.000 1.213 8 L CA 0.432 54.736 54.840 -0.893 0.000 0.843 8 L CB 0.106 41.420 42.059 -1.242 0.000 1.107 8 L HN 0.452 nan 8.230 nan 0.000 0.487 9 K N 2.421 122.323 120.400 -0.829 0.000 2.476 9 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 9 K C -1.151 175.267 176.600 -0.304 0.000 1.025 9 K CA 0.135 56.148 56.287 -0.456 0.000 1.138 9 K CB 0.072 32.403 32.500 -0.281 0.000 0.860 9 K HN 0.464 nan 8.250 nan 0.000 0.515 10 Y N -3.626 116.563 120.300 -0.185 0.000 2.689 10 Y HA 0.566 5.116 4.550 -0.000 0.000 0.333 10 Y C -0.791 174.997 175.900 -0.188 0.000 1.208 10 Y CA -2.288 55.718 58.100 -0.157 0.000 1.055 10 Y CB 0.305 38.683 38.460 -0.137 0.000 1.304 10 Y HN -0.193 nan 8.280 nan 0.000 0.455 11 A N 1.147 124.030 122.820 0.106 0.000 2.366 11 A HA 0.370 4.690 4.320 -0.000 0.000 0.249 11 A C 0.884 178.494 177.584 0.043 0.000 1.084 11 A CA -0.247 51.799 52.037 0.015 0.000 0.794 11 A CB 0.207 19.209 19.000 0.003 0.000 1.034 11 A HN 0.976 nan 8.150 nan 0.000 0.491 12 L N 0.795 121.997 121.223 -0.036 0.000 2.191 12 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 12 L C 1.895 178.769 176.870 0.007 0.000 1.103 12 L CA 2.260 57.074 54.840 -0.043 0.000 0.769 12 L CB -0.516 41.511 42.059 -0.054 0.000 0.908 12 L HN 0.913 nan 8.230 nan 0.000 0.438 13 N N -1.243 117.461 118.700 0.005 0.000 2.270 13 N HA 0.083 4.823 4.740 -0.000 0.000 0.198 13 N C 1.347 176.849 175.510 -0.013 0.000 1.117 13 N CA 0.728 53.780 53.050 0.005 0.000 0.845 13 N CB -0.287 38.197 38.487 -0.004 0.000 0.980 13 N HN 0.183 nan 8.380 nan 0.000 0.486 14 A N 0.416 123.223 122.820 -0.022 0.000 2.119 14 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 14 A C 1.764 179.258 177.584 -0.150 0.000 1.153 14 A CA 0.479 52.465 52.037 -0.085 0.000 0.692 14 A CB -0.393 18.552 19.000 -0.091 0.000 0.799 14 A HN 0.322 nan 8.150 nan 0.000 0.458 15 L N -0.555 120.597 121.223 -0.118 0.000 2.628 15 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 15 L C 1.047 177.933 176.870 0.027 0.000 1.137 15 L CA -0.226 54.577 54.840 -0.061 0.000 0.909 15 L CB -0.033 42.003 42.059 -0.037 0.000 1.137 15 L HN 0.255 nan 8.230 nan 0.000 0.470 16 S N 1.393 117.078 115.700 -0.025 0.000 2.592 16 S HA 0.239 4.708 4.470 -0.000 0.000 0.271 16 S C -1.232 173.227 174.600 -0.234 0.000 1.326 16 S CA -1.002 57.156 58.200 -0.071 0.000 1.024 16 S CB 0.825 64.001 63.200 -0.040 0.000 0.921 16 S HN 0.091 nan 8.310 nan 0.000 0.527 17 P HA 0.104 nan 4.420 nan 0.000 0.257 17 P C 0.546 177.762 177.300 -0.141 0.000 1.281 17 P CA 0.220 63.188 63.100 -0.221 0.000 0.826 17 P CB -0.027 31.564 31.700 -0.182 0.000 1.237 18 H N 0.767 119.918 119.070 0.134 0.000 2.321 18 H HA 0.084 4.640 4.556 0.000 0.000 0.300 18 H C 1.062 176.605 175.328 0.359 0.000 1.087 18 H CA 0.954 57.136 56.048 0.223 0.000 1.319 18 H CB -0.082 29.752 29.762 0.120 0.000 1.379 18 H HN 0.239 nan 8.280 nan 0.000 0.501 19 I N 1.450 122.247 120.570 0.378 0.000 2.499 19 I HA 0.093 4.263 4.170 -0.000 0.000 0.288 19 I C 0.133 176.396 176.117 0.244 0.000 1.048 19 I CA -0.728 60.814 61.300 0.404 0.000 1.062 19 I CB 2.103 40.406 38.000 0.505 0.000 1.238 19 I HN 0.050 nan 8.210 nan 0.000 0.426 20 S N 3.580 119.399 115.700 0.198 0.000 2.584 20 S HA 0.094 4.564 4.470 -0.000 0.000 0.270 20 S C 1.039 175.728 174.600 0.147 0.000 1.346 20 S CA -0.251 58.024 58.200 0.126 0.000 1.018 20 S CB 1.441 64.694 63.200 0.089 0.000 0.899 20 S HN 0.818 nan 8.310 nan 0.000 0.542 21 E N 0.734 120.991 120.200 0.095 0.000 2.085 21 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 21 E C 1.910 178.584 176.600 0.124 0.000 0.994 21 E CA 1.611 58.063 56.400 0.085 0.000 0.801 21 E CB -0.232 29.494 29.700 0.042 0.000 0.743 21 E HN 0.904 nan 8.360 nan 0.000 0.453 22 E N -0.514 119.774 120.200 0.147 0.000 2.070 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 22 E C 1.931 178.752 176.600 0.368 0.000 1.004 22 E CA 1.933 58.474 56.400 0.235 0.000 0.805 22 E CB -0.038 29.808 29.700 0.242 0.000 0.744 22 E HN 0.217 nan 8.360 nan 0.000 0.451 23 T N 1.152 115.903 114.554 0.329 0.000 2.652 23 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 23 T C 1.794 176.789 174.700 0.491 0.000 1.039 23 T CA 1.365 63.713 62.100 0.413 0.000 1.153 23 T CB -0.287 68.813 68.868 0.386 0.000 0.863 23 T HN 0.067 nan 8.240 nan 0.000 0.428 24 L N 1.735 123.186 121.223 0.379 0.000 2.042 24 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 24 L C 2.356 179.356 176.870 0.217 0.000 1.076 24 L CA 1.452 56.453 54.840 0.268 0.000 0.749 24 L CB -0.953 41.149 42.059 0.072 0.000 0.893 24 L HN 0.223 nan 8.230 nan 0.000 0.432 25 N N -0.499 118.291 118.700 0.151 0.000 2.025 25 N HA -0.238 4.502 4.740 -0.000 0.000 0.194 25 N C 1.844 177.345 175.510 -0.014 0.000 1.044 25 N CA 1.798 54.852 53.050 0.006 0.000 0.851 25 N CB -0.333 38.074 38.487 -0.133 0.000 1.036 25 N HN 0.248 nan 8.380 nan 0.000 0.422 26 F N -0.148 119.901 119.950 0.164 0.000 2.113 26 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 26 F C 2.620 178.599 175.800 0.298 0.000 1.103 26 F CA 1.465 59.556 58.000 0.152 0.000 1.248 26 F CB -0.751 38.332 39.000 0.139 0.000 0.999 26 F HN 0.321 nan 8.300 nan 0.000 0.475 27 H N -2.272 117.109 119.070 0.518 0.000 2.326 27 H HA -0.224 4.332 4.556 0.000 0.000 0.301 27 H C 2.171 177.868 175.328 0.614 0.000 1.081 27 H CA 1.590 57.997 56.048 0.598 0.000 1.334 27 H CB -0.087 30.149 29.762 0.791 0.000 1.385 27 H HN 0.282 nan 8.280 nan 0.000 0.504 28 Y N 0.966 121.527 120.300 0.434 0.000 2.201 28 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 28 Y C 2.079 178.023 175.900 0.073 0.000 1.119 28 Y CA 1.176 59.387 58.100 0.185 0.000 1.127 28 Y CB -0.171 38.094 38.460 -0.325 0.000 1.019 28 Y HN 0.174 nan 8.280 nan 0.000 0.514 29 N N -0.062 118.602 118.700 -0.060 0.000 2.409 29 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 29 N C 1.297 176.684 175.510 -0.204 0.000 1.032 29 N CA 0.829 53.746 53.050 -0.221 0.000 0.898 29 N CB 0.110 38.519 38.487 -0.130 0.000 0.971 29 N HN 0.349 nan 8.380 nan 0.000 0.441 30 K N 0.089 120.410 120.400 -0.132 0.000 2.218 30 K HA 0.147 4.467 4.320 -0.000 0.000 0.214 30 K C 1.813 178.245 176.600 -0.280 0.000 1.033 30 K CA 0.465 56.629 56.287 -0.204 0.000 0.949 30 K CB -0.907 31.483 32.500 -0.183 0.000 0.993 30 K HN 0.189 nan 8.250 nan 0.000 0.464 31 H N 0.658 119.632 119.070 -0.159 0.000 2.267 31 H HA -0.127 4.428 4.556 -0.000 0.000 0.297 31 H C 2.279 177.377 175.328 -0.383 0.000 1.080 31 H CA 1.924 57.743 56.048 -0.383 0.000 1.278 31 H CB -0.402 29.103 29.762 -0.430 0.000 1.365 31 H HN 0.439 nan 8.280 nan 0.000 0.489 32 H N 0.223 119.244 119.070 -0.082 0.000 2.321 32 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 32 H C 2.315 177.582 175.328 -0.102 0.000 1.087 32 H CA 0.875 56.911 56.048 -0.020 0.000 1.319 32 H CB 0.218 30.076 29.762 0.160 0.000 1.379 32 H HN 0.345 nan 8.280 nan 0.000 0.501 33 A N 0.408 123.122 122.820 -0.175 0.000 1.908 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 33 A C 2.617 180.112 177.584 -0.148 0.000 1.181 33 A CA 1.560 53.450 52.037 -0.247 0.000 0.627 33 A CB -1.357 17.457 19.000 -0.309 0.000 0.818 33 A HN 0.624 nan 8.150 nan 0.000 0.445 34 G N -1.588 107.094 108.800 -0.196 0.000 2.440 34 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 34 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 34 G C 1.425 176.234 174.900 -0.151 0.000 1.154 34 G CA 1.281 46.246 45.100 -0.224 0.000 0.767 34 G HN 0.552 nan 8.290 nan 0.000 0.552 35 Y N 0.480 120.767 120.300 -0.023 0.000 2.242 35 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 35 Y C 3.013 178.921 175.900 0.014 0.000 1.137 35 Y CA 0.507 58.608 58.100 0.003 0.000 1.181 35 Y CB -0.786 37.685 38.460 0.019 0.000 0.989 35 Y HN 0.040 nan 8.280 nan 0.000 0.527 36 V N 0.686 120.701 119.914 0.169 0.000 2.255 36 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 36 V C 1.996 178.113 176.094 0.038 0.000 1.051 36 V CA 2.180 64.528 62.300 0.080 0.000 1.018 36 V CB -0.658 31.172 31.823 0.012 0.000 0.641 36 V HN 0.446 nan 8.190 nan 0.000 0.445 37 N N 0.282 118.982 118.700 -0.000 0.000 2.120 37 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 37 N C 1.802 177.317 175.510 0.009 0.000 1.024 37 N CA 1.658 54.701 53.050 -0.012 0.000 0.852 37 N CB -0.380 38.080 38.487 -0.045 0.000 1.003 37 N HN 0.520 nan 8.380 nan 0.000 0.424 38 K N 0.769 121.183 120.400 0.023 0.000 2.025 38 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 38 K C 1.953 178.585 176.600 0.053 0.000 1.049 38 K CA 0.536 56.847 56.287 0.039 0.000 0.933 38 K CB -0.391 32.142 32.500 0.056 0.000 0.714 38 K HN 0.004 nan 8.250 nan 0.000 0.438 39 L N 1.612 122.876 121.223 0.069 0.000 2.012 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 39 L C 1.638 178.538 176.870 0.049 0.000 1.073 39 L CA 1.824 56.697 54.840 0.055 0.000 0.748 39 L CB -0.755 41.338 42.059 0.058 0.000 0.891 39 L HN 0.304 nan 8.230 nan 0.000 0.431 40 N N 0.014 118.741 118.700 0.046 0.000 2.149 40 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 40 N C 1.748 177.282 175.510 0.040 0.000 1.019 40 N CA 1.497 54.572 53.050 0.042 0.000 0.857 40 N CB -0.675 37.831 38.487 0.030 0.000 0.997 40 N HN 0.577 nan 8.380 nan 0.000 0.426 41 G N 1.211 110.032 108.800 0.034 0.000 2.418 41 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 41 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 41 G C 1.710 176.635 174.900 0.043 0.000 1.158 41 G CA 0.279 45.399 45.100 0.033 0.000 0.771 41 G HN 0.232 nan 8.290 nan 0.000 0.545 42 L N 0.808 122.059 121.223 0.046 0.000 2.156 42 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 42 L C 2.730 179.644 176.870 0.073 0.000 1.095 42 L CA 0.765 55.636 54.840 0.052 0.000 0.770 42 L CB -0.281 41.802 42.059 0.040 0.000 0.914 42 L HN 0.431 nan 8.230 nan 0.000 0.439 43 I N -2.143 118.476 120.570 0.082 0.000 3.419 43 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 43 I C 1.198 177.387 176.117 0.120 0.000 1.268 43 I CA -0.208 61.171 61.300 0.132 0.000 1.414 43 I CB -0.231 37.860 38.000 0.151 0.000 1.074 43 I HN -0.032 nan 8.210 nan 0.000 0.457 44 K N 3.073 123.522 120.400 0.082 0.000 2.511 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.280 44 K C 0.156 176.797 176.600 0.067 0.000 1.008 44 K CA 1.001 57.327 56.287 0.065 0.000 1.050 44 K CB -0.084 32.445 32.500 0.047 0.000 0.889 44 K HN 0.413 nan 8.250 nan 0.000 0.484 45 D N 1.474 121.907 120.400 0.056 0.000 2.981 45 D HA -0.165 4.475 4.640 -0.000 0.000 0.223 45 D C -0.571 175.764 176.300 0.058 0.000 1.151 45 D CA 1.664 55.693 54.000 0.047 0.000 0.827 45 D CB -1.697 39.127 40.800 0.041 0.000 1.101 45 D HN 0.802 nan 8.370 nan 0.000 0.426 46 T N -4.501 110.100 114.554 0.078 0.000 2.916 46 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 46 T C -2.273 172.435 174.700 0.013 0.000 1.064 46 T CA -1.538 60.615 62.100 0.087 0.000 1.011 46 T CB 2.965 71.976 68.868 0.238 0.000 1.152 46 T HN -0.390 nan 8.240 nan 0.000 0.510 47 P HA 0.102 nan 4.420 nan 0.000 0.228 47 P C 0.723 177.865 177.300 -0.264 0.000 1.151 47 P CA 0.565 63.531 63.100 -0.222 0.000 0.770 47 P CB -0.241 31.247 31.700 -0.352 0.000 0.786 48 F N -0.028 119.940 119.950 0.030 0.000 2.502 48 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 48 F C 2.359 178.179 175.800 0.034 0.000 1.111 48 F CA 0.614 58.635 58.000 0.034 0.000 1.445 48 F CB -1.298 37.727 39.000 0.042 0.000 1.081 48 F HN -0.089 nan 8.300 nan 0.000 0.558 49 A N -0.046 122.867 122.820 0.155 0.000 1.986 49 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 49 A C 2.051 179.683 177.584 0.080 0.000 1.171 49 A CA 2.275 54.376 52.037 0.107 0.000 0.640 49 A CB -1.224 17.819 19.000 0.071 0.000 0.811 49 A HN 0.385 nan 8.150 nan 0.000 0.451 50 T N -3.638 110.953 114.554 0.062 0.000 3.132 50 T HA 0.365 4.715 4.350 -0.000 0.000 0.274 50 T C 0.348 175.082 174.700 0.055 0.000 1.011 50 T CA -0.390 61.738 62.100 0.048 0.000 0.899 50 T CB 0.090 68.972 68.868 0.025 0.000 1.089 50 T HN 0.319 nan 8.240 nan 0.000 0.543 51 K N 2.338 122.788 120.400 0.084 0.000 2.098 51 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 51 K C 0.575 177.240 176.600 0.108 0.000 0.999 51 K CA -0.543 55.803 56.287 0.098 0.000 0.924 51 K CB 1.092 33.681 32.500 0.148 0.000 1.028 51 K HN 0.370 nan 8.250 nan 0.000 0.466 52 S N 1.136 116.895 115.700 0.098 0.000 2.608 52 S HA 0.021 4.491 4.470 -0.000 0.000 0.261 52 S C 1.155 175.825 174.600 0.117 0.000 1.314 52 S CA -0.608 57.653 58.200 0.102 0.000 0.992 52 S CB 0.579 63.837 63.200 0.096 0.000 0.935 52 S HN 0.609 nan 8.310 nan 0.000 0.564 53 L N 2.074 123.374 121.223 0.129 0.000 2.012 53 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 53 L C 2.409 179.345 176.870 0.109 0.000 1.073 53 L CA 1.734 56.657 54.840 0.137 0.000 0.748 53 L CB -0.871 41.304 42.059 0.194 0.000 0.891 53 L HN 0.703 nan 8.230 nan 0.000 0.431 54 V N -0.220 119.764 119.914 0.118 0.000 2.343 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 54 V C 2.503 178.595 176.094 -0.004 0.000 1.051 54 V CA 2.144 64.450 62.300 0.010 0.000 1.036 54 V CB -0.598 31.251 31.823 0.043 0.000 0.654 54 V HN 0.533 nan 8.190 nan 0.000 0.451 55 E N -0.173 120.060 120.200 0.054 0.000 2.077 55 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 55 E C 2.153 178.834 176.600 0.135 0.000 0.989 55 E CA 1.546 57.993 56.400 0.079 0.000 0.800 55 E CB -0.230 29.524 29.700 0.090 0.000 0.746 55 E HN 0.559 nan 8.360 nan 0.000 0.452 56 I N 0.916 121.579 120.570 0.154 0.000 2.127 56 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 56 I C 2.704 178.855 176.117 0.057 0.000 1.075 56 I CA 1.170 62.566 61.300 0.160 0.000 1.334 56 I CB -0.229 37.823 38.000 0.087 0.000 1.040 56 I HN 0.194 nan 8.210 nan 0.000 0.405 57 M N 0.850 120.456 119.600 0.011 0.000 2.082 57 M HA -0.299 4.181 4.480 -0.000 0.000 0.258 57 M C 2.218 178.602 176.300 0.140 0.000 1.069 57 M CA 2.012 57.312 55.300 -0.001 0.000 1.102 57 M CB -0.132 32.366 32.600 -0.170 0.000 1.336 57 M HN 0.034 nan 8.290 nan 0.000 0.404 58 K N -0.297 120.127 120.400 0.040 0.000 2.211 58 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 58 K C 1.198 177.839 176.600 0.068 0.000 1.050 58 K CA 1.411 57.713 56.287 0.025 0.000 0.945 58 K CB 0.057 32.542 32.500 -0.024 0.000 0.732 58 K HN 0.555 nan 8.250 nan 0.000 0.451 59 E N -0.122 120.164 120.200 0.144 0.000 2.526 59 E HA 0.020 4.370 4.350 -0.000 0.000 0.208 59 E C -0.068 176.698 176.600 0.277 0.000 0.997 59 E CA -0.205 56.324 56.400 0.214 0.000 0.961 59 E CB 0.985 30.861 29.700 0.294 0.000 1.030 59 E HN 0.142 nan 8.360 nan 0.000 0.483 60 S N 0.226 115.998 115.700 0.120 0.000 2.767 60 S HA 0.651 5.121 4.470 -0.000 0.000 0.300 60 S C 0.255 174.851 174.600 -0.007 0.000 1.123 60 S CA -0.508 57.648 58.200 -0.073 0.000 0.992 60 S CB 1.800 64.694 63.200 -0.510 0.000 1.138 60 S HN 0.068 nan 8.310 nan 0.000 0.550 61 T N -3.774 110.769 114.554 -0.017 0.000 2.696 61 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 61 T C 0.720 175.457 174.700 0.061 0.000 1.095 61 T CA -0.188 61.899 62.100 -0.023 0.000 1.026 61 T CB 0.596 69.435 68.868 -0.048 0.000 1.390 61 T HN 2.216 nan 8.240 nan 0.000 0.513 62 G N 0.648 109.493 108.800 0.075 0.000 2.564 62 G HA2 0.088 4.048 3.960 -0.000 0.000 0.273 62 G HA3 0.088 4.048 3.960 -0.000 0.000 0.273 62 G C 1.173 176.153 174.900 0.133 0.000 1.242 62 G CA 0.974 46.130 45.100 0.094 0.000 0.951 62 G HN 1.846 nan 8.290 nan 0.000 0.564 63 A N -0.798 122.079 122.820 0.095 0.000 1.933 63 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 63 A C 2.626 180.247 177.584 0.061 0.000 1.175 63 A CA 2.383 54.476 52.037 0.093 0.000 0.628 63 A CB -0.398 18.649 19.000 0.078 0.000 0.814 63 A HN 0.915 nan 8.150 nan 0.000 0.444 64 I N -1.921 118.654 120.570 0.009 0.000 2.179 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 64 I C 2.342 178.417 176.117 -0.070 0.000 1.088 64 I CA 1.720 62.971 61.300 -0.082 0.000 1.357 64 I CB -0.357 37.483 38.000 -0.266 0.000 1.051 64 I HN 0.472 nan 8.210 nan 0.000 0.409 65 F N 2.238 122.105 119.950 -0.139 0.000 2.102 65 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 65 F C 2.355 178.130 175.800 -0.041 0.000 1.105 65 F CA 1.779 59.718 58.000 -0.102 0.000 1.239 65 F CB -0.461 38.491 39.000 -0.079 0.000 0.991 65 F HN 0.061 nan 8.300 nan 0.000 0.474 66 N N 1.056 119.770 118.700 0.023 0.000 2.061 66 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 66 N C 1.598 177.005 175.510 -0.171 0.000 1.030 66 N CA 1.706 54.738 53.050 -0.031 0.000 0.856 66 N CB -0.875 37.709 38.487 0.162 0.000 1.023 66 N HN 0.450 nan 8.380 nan 0.000 0.424 67 N N 0.912 119.573 118.700 -0.065 0.000 2.080 67 N HA -0.057 4.683 4.740 -0.000 0.000 0.189 67 N C 1.748 177.184 175.510 -0.124 0.000 1.036 67 N CA 1.209 54.243 53.050 -0.028 0.000 0.846 67 N CB -0.296 38.255 38.487 0.105 0.000 1.015 67 N HN 0.206 nan 8.380 nan 0.000 0.423 68 A N 1.503 124.236 122.820 -0.146 0.000 1.873 68 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 68 A C 2.417 179.879 177.584 -0.203 0.000 1.193 68 A CA 2.301 54.258 52.037 -0.135 0.000 0.629 68 A CB -0.927 17.984 19.000 -0.148 0.000 0.826 68 A HN 0.366 nan 8.150 nan 0.000 0.447 69 A N -1.583 120.946 122.820 -0.485 0.000 1.930 69 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 69 A C 2.122 179.538 177.584 -0.281 0.000 1.175 69 A CA 1.589 53.324 52.037 -0.504 0.000 0.627 69 A CB -0.460 17.905 19.000 -1.058 0.000 0.815 69 A HN 0.520 nan 8.150 nan 0.000 0.443 70 Q N -0.212 119.366 119.800 -0.370 0.000 2.084 70 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 70 Q C 2.123 178.054 176.000 -0.114 0.000 0.978 70 Q CA 1.477 57.044 55.803 -0.394 0.000 0.844 70 Q CB -0.471 27.514 28.738 -1.255 0.000 0.898 70 Q HN 0.783 nan 8.270 nan 0.000 0.426 71 I N -0.825 119.722 120.570 -0.038 0.000 2.163 71 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 71 I C 2.245 178.528 176.117 0.278 0.000 1.085 71 I CA 1.486 62.934 61.300 0.247 0.000 1.347 71 I CB -0.399 37.756 38.000 0.257 0.000 1.044 71 I HN 0.261 nan 8.210 nan 0.000 0.408 72 W N 2.145 123.457 121.300 0.020 0.000 2.379 72 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 72 W C 2.452 178.971 176.519 -0.001 0.000 1.200 72 W CA 1.513 58.880 57.345 0.036 0.000 1.297 72 W CB -0.192 29.240 29.460 -0.047 0.000 1.140 72 W HN 0.063 nan 8.180 nan 0.000 0.507 73 N N -0.536 118.250 118.700 0.144 0.000 2.104 73 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 73 N C 1.275 176.496 175.510 -0.481 0.000 1.024 73 N CA 2.048 54.904 53.050 -0.325 0.000 0.853 73 N CB -1.003 36.799 38.487 -1.142 0.000 1.008 73 N HN 0.350 nan 8.380 nan 0.000 0.424 74 H N -0.118 118.759 119.070 -0.323 0.000 2.363 74 H HA 0.154 4.710 4.556 -0.000 0.000 0.301 74 H C 2.160 177.363 175.328 -0.207 0.000 1.074 74 H CA 1.384 57.200 56.048 -0.387 0.000 1.354 74 H CB -0.069 29.139 29.762 -0.924 0.000 1.397 74 H HN 0.090 nan 8.280 nan 0.000 0.516 75 S N -0.042 115.769 115.700 0.186 0.000 2.368 75 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 75 S C 1.840 176.437 174.600 -0.005 0.000 1.030 75 S CA 1.119 59.489 58.200 0.283 0.000 0.999 75 S CB -0.387 62.930 63.200 0.196 0.000 0.844 75 S HN 0.319 nan 8.310 nan 0.000 0.459 76 F N 0.860 120.613 119.950 -0.328 0.000 2.171 76 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 76 F C 2.104 177.852 175.800 -0.087 0.000 1.090 76 F CA 1.188 59.033 58.000 -0.257 0.000 1.293 76 F CB -0.445 38.299 39.000 -0.426 0.000 1.013 76 F HN 0.249 nan 8.300 nan 0.000 0.486 77 Y N -0.707 119.504 120.300 -0.148 0.000 2.145 77 Y HA -0.255 4.294 4.550 -0.000 0.000 0.286 77 Y C 1.991 177.762 175.900 -0.214 0.000 1.145 77 Y CA 1.781 59.756 58.100 -0.208 0.000 1.148 77 Y CB -1.127 37.129 38.460 -0.341 0.000 0.981 77 Y HN 0.140 nan 8.280 nan 0.000 0.507 78 W N 0.730 121.970 121.300 -0.100 0.000 2.355 78 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 78 W C 2.036 178.391 176.519 -0.273 0.000 1.206 78 W CA 0.809 58.044 57.345 -0.184 0.000 1.284 78 W CB -0.358 29.035 29.460 -0.112 0.000 1.145 78 W HN 0.043 nan 8.180 nan 0.000 0.502 79 D N -0.332 119.878 120.400 -0.318 0.000 2.264 79 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 79 D C 1.905 177.609 176.300 -0.994 0.000 0.966 79 D CA 1.160 54.645 54.000 -0.858 0.000 0.864 79 D CB -0.580 39.297 40.800 -1.538 0.000 0.933 79 D HN -0.012 nan 8.370 nan 0.000 0.499 80 S N -0.426 114.911 115.700 -0.605 0.000 2.603 80 S HA 0.089 4.559 4.470 -0.000 0.000 0.229 80 S C 0.926 175.366 174.600 -0.267 0.000 0.972 80 S CA 0.377 58.441 58.200 -0.226 0.000 0.935 80 S CB 0.194 63.394 63.200 0.001 0.000 0.769 80 S HN 0.218 nan 8.310 nan 0.000 0.536 81 M N -0.652 118.788 119.600 -0.267 0.000 2.755 81 M HA 0.651 5.131 4.480 -0.000 0.000 0.298 81 M C -0.032 176.115 176.300 -0.255 0.000 1.251 81 M CA -0.645 54.456 55.300 -0.332 0.000 0.817 81 M CB 2.466 34.876 32.600 -0.317 0.000 1.760 81 M HN 0.142 nan 8.290 nan 0.000 0.473 82 G N 0.585 109.136 108.800 -0.416 0.000 2.338 82 G HA2 0.487 4.447 3.960 -0.000 0.000 0.295 82 G HA3 0.487 4.447 3.960 -0.000 0.000 0.295 82 G C -3.456 171.206 174.900 -0.397 0.000 1.461 82 G CA -0.734 44.085 45.100 -0.468 0.000 0.817 82 G HN 0.354 nan 8.290 nan 0.000 0.556 83 P HA 0.250 nan 4.420 nan 0.000 0.277 83 P C 0.067 177.307 177.300 -0.100 0.000 1.240 83 P CA 0.025 63.016 63.100 -0.182 0.000 0.798 83 P CB 0.512 32.133 31.700 -0.132 0.000 0.979 84 N N -2.197 116.466 118.700 -0.061 0.000 2.747 84 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 84 N C -0.021 175.475 175.510 -0.023 0.000 1.107 84 N CA 0.481 53.513 53.050 -0.030 0.000 0.707 84 N CB -2.071 36.404 38.487 -0.020 0.000 1.054 84 N HN 0.406 nan 8.380 nan 0.000 0.555 85 C N -1.315 117.951 119.300 -0.057 0.000 3.798 85 C HA 0.922 5.382 4.460 -0.000 0.000 0.303 85 C C 1.738 176.698 174.990 -0.049 0.000 3.510 85 C CA 0.374 59.362 59.018 -0.050 0.000 1.778 85 C CB 0.517 28.160 27.740 -0.160 0.000 3.915 85 C HN 0.827 nan 8.230 nan 0.000 0.510 86 G N -0.266 108.455 108.800 -0.131 0.000 2.598 86 G HA2 0.356 4.316 3.960 -0.000 0.000 0.244 86 G HA3 0.356 4.316 3.960 -0.000 0.000 0.244 86 G C 0.518 175.558 174.900 0.234 0.000 1.302 86 G CA 0.203 45.275 45.100 -0.047 0.000 0.903 86 G HN 2.694 nan 8.290 nan 0.000 0.575 87 G N -1.459 107.475 108.800 0.224 0.000 2.569 87 G HA2 0.102 4.062 3.960 -0.000 0.000 0.259 87 G HA3 0.102 4.062 3.960 -0.000 0.000 0.259 87 G C 0.027 175.006 174.900 0.131 0.000 1.263 87 G CA 0.837 46.050 45.100 0.187 0.000 0.928 87 G HN 1.483 nan 8.290 nan 0.000 0.572 88 E N 2.186 122.311 120.200 -0.125 0.000 2.366 88 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 88 E C -1.695 174.379 176.600 -0.877 0.000 1.051 88 E CA -1.199 54.853 56.400 -0.581 0.000 0.884 88 E CB 0.855 30.354 29.700 -0.336 0.000 1.006 88 E HN 0.351 nan 8.360 nan 0.000 0.417 89 P HA 0.056 nan 4.420 nan 0.000 0.271 89 P C -0.713 176.084 177.300 -0.838 0.000 1.233 89 P CA 0.280 62.142 63.100 -2.063 0.000 0.789 89 P CB 0.388 30.942 31.700 -1.910 0.000 0.951 90 H N -2.890 115.866 119.070 -0.523 0.000 3.008 90 H HA 0.676 5.232 4.556 -0.000 0.000 0.354 90 H C 0.354 175.600 175.328 -0.135 0.000 1.252 90 H CA -0.541 55.360 56.048 -0.246 0.000 1.117 90 H CB 0.629 30.305 29.762 -0.144 0.000 1.857 90 H HN 0.827 nan 8.280 nan 0.000 0.547 91 G N 0.755 109.578 108.800 0.038 0.000 2.598 91 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 91 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 91 G C 0.675 175.547 174.900 -0.046 0.000 1.302 91 G CA 0.603 45.713 45.100 0.018 0.000 0.903 91 G HN 0.771 nan 8.290 nan 0.000 0.575 92 E N -0.843 119.340 120.200 -0.028 0.000 2.085 92 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 92 E C 2.541 179.109 176.600 -0.053 0.000 0.994 92 E CA 1.722 58.104 56.400 -0.030 0.000 0.801 92 E CB -0.164 29.529 29.700 -0.011 0.000 0.743 92 E HN 0.590 nan 8.360 nan 0.000 0.453 93 I N 0.907 121.433 120.570 -0.073 0.000 2.361 93 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 93 I C 2.036 178.049 176.117 -0.175 0.000 1.133 93 I CA 1.491 62.737 61.300 -0.089 0.000 1.413 93 I CB -0.163 37.821 38.000 -0.027 0.000 1.073 93 I HN 0.010 nan 8.210 nan 0.000 0.424 94 K N 0.513 120.766 120.400 -0.245 0.000 2.032 94 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 94 K C 1.955 178.484 176.600 -0.119 0.000 1.048 94 K CA 2.153 58.286 56.287 -0.256 0.000 0.927 94 K CB -0.183 32.171 32.500 -0.244 0.000 0.712 94 K HN 0.451 nan 8.250 nan 0.000 0.441 95 E N 0.212 120.364 120.200 -0.079 0.000 2.106 95 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 95 E C 1.987 178.575 176.600 -0.019 0.000 0.984 95 E CA 1.045 57.421 56.400 -0.039 0.000 0.806 95 E CB 0.032 29.714 29.700 -0.030 0.000 0.750 95 E HN 0.134 nan 8.360 nan 0.000 0.458 96 K N 1.229 121.615 120.400 -0.023 0.000 2.057 96 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 96 K C 1.781 178.401 176.600 0.033 0.000 1.049 96 K CA 1.064 57.349 56.287 -0.003 0.000 0.931 96 K CB -0.195 32.303 32.500 -0.004 0.000 0.714 96 K HN 0.070 nan 8.250 nan 0.000 0.440 97 I N 0.611 121.206 120.570 0.041 0.000 2.226 97 I HA -0.335 3.834 4.170 -0.000 0.000 0.245 97 I C 2.336 178.573 176.117 0.200 0.000 1.100 97 I CA 1.341 62.739 61.300 0.164 0.000 1.374 97 I CB -0.250 37.764 38.000 0.024 0.000 1.057 97 I HN 0.302 nan 8.210 nan 0.000 0.413 98 Q N 0.489 120.346 119.800 0.095 0.000 2.077 98 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 98 Q C 2.118 178.156 176.000 0.063 0.000 0.989 98 Q CA 1.952 57.804 55.803 0.082 0.000 0.853 98 Q CB -0.183 28.576 28.738 0.035 0.000 0.907 98 Q HN 0.539 nan 8.270 nan 0.000 0.418 99 E N 0.174 120.391 120.200 0.029 0.000 2.072 99 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 99 E C 1.227 177.801 176.600 -0.043 0.000 0.985 99 E CA 1.214 57.610 56.400 -0.006 0.000 0.801 99 E CB 0.112 29.801 29.700 -0.018 0.000 0.750 99 E HN 0.343 nan 8.360 nan 0.000 0.452 100 D N -1.221 119.130 120.400 -0.083 0.000 2.366 100 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 100 D C 0.804 176.795 176.300 -0.515 0.000 1.022 100 D CA 0.574 54.391 54.000 -0.305 0.000 0.868 100 D CB 0.281 40.845 40.800 -0.394 0.000 0.953 100 D HN 0.140 nan 8.370 nan 0.000 0.514 101 F N -0.962 119.022 119.950 0.057 0.000 2.767 101 F HA 0.331 4.859 4.527 0.000 0.000 0.323 101 F C 1.934 177.776 175.800 0.070 0.000 1.091 101 F CA 0.198 58.253 58.000 0.093 0.000 1.192 101 F CB 1.048 40.151 39.000 0.172 0.000 1.056 101 F HN 0.027 nan 8.300 nan 0.000 0.571 102 G N 0.673 109.579 108.800 0.176 0.000 2.383 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 102 G C 0.303 175.275 174.900 0.120 0.000 1.089 102 G CA 0.253 45.423 45.100 0.116 0.000 0.640 102 G HN 0.826 nan 8.290 nan 0.000 0.510 103 S N -1.414 114.388 115.700 0.169 0.000 2.567 103 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 103 S C 0.263 174.980 174.600 0.196 0.000 1.152 103 S CA 0.375 58.663 58.200 0.146 0.000 0.835 103 S CB 1.049 64.303 63.200 0.090 0.000 1.115 103 S HN 1.357 nan 8.310 nan 0.000 0.459 104 F N 2.512 122.489 119.950 0.045 0.000 2.126 104 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 104 F C 1.771 177.592 175.800 0.035 0.000 1.096 104 F CA 2.283 60.316 58.000 0.055 0.000 1.255 104 F CB -0.977 38.005 39.000 -0.029 0.000 0.997 104 F HN 0.802 nan 8.300 nan 0.000 0.479 105 N N -0.026 118.545 118.700 -0.214 0.000 2.149 105 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 105 N C 1.420 176.750 175.510 -0.299 0.000 1.019 105 N CA 1.149 53.982 53.050 -0.360 0.000 0.857 105 N CB -0.215 38.175 38.487 -0.162 0.000 0.997 105 N HN 0.280 nan 8.380 nan 0.000 0.426 106 N N 0.882 119.515 118.700 -0.111 0.000 2.084 106 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 106 N C 1.533 176.998 175.510 -0.076 0.000 1.030 106 N CA 0.813 53.847 53.050 -0.027 0.000 0.849 106 N CB -0.688 37.868 38.487 0.115 0.000 1.012 106 N HN 0.239 nan 8.380 nan 0.000 0.423 107 F N 2.157 121.947 119.950 -0.267 0.000 2.095 107 F HA -0.159 4.368 4.527 0.000 0.000 0.298 107 F C 2.281 177.858 175.800 -0.372 0.000 1.104 107 F CA 1.586 59.264 58.000 -0.537 0.000 1.232 107 F CB -0.365 38.220 39.000 -0.691 0.000 0.987 107 F HN -0.062 nan 8.300 nan 0.000 0.475 108 K N 0.270 120.087 120.400 -0.972 0.000 2.063 108 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 108 K C 1.951 178.141 176.600 -0.683 0.000 1.048 108 K CA 1.824 57.345 56.287 -1.277 0.000 0.928 108 K CB -0.252 31.258 32.500 -1.649 0.000 0.713 108 K HN 0.256 nan 8.250 nan 0.000 0.442 109 N N 1.107 119.526 118.700 -0.469 0.000 2.084 109 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 109 N C 1.533 176.964 175.510 -0.132 0.000 1.030 109 N CA 1.715 54.617 53.050 -0.246 0.000 0.849 109 N CB -0.221 38.162 38.487 -0.173 0.000 1.012 109 N HN 0.393 nan 8.380 nan 0.000 0.423 110 E N -0.273 119.867 120.200 -0.100 0.000 2.072 110 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 110 E C 1.613 178.256 176.600 0.071 0.000 0.985 110 E CA 0.554 56.966 56.400 0.020 0.000 0.801 110 E CB -0.226 29.544 29.700 0.117 0.000 0.750 110 E HN 0.196 nan 8.360 nan 0.000 0.452 111 F N 2.022 121.834 119.950 -0.230 0.000 2.102 111 F HA -0.192 4.335 4.527 0.000 0.000 0.298 111 F C 2.349 178.134 175.800 -0.024 0.000 1.105 111 F CA 1.290 59.206 58.000 -0.141 0.000 1.239 111 F CB -0.412 38.416 39.000 -0.287 0.000 0.991 111 F HN -0.144 nan 8.300 nan 0.000 0.474 112 S N 0.458 116.194 115.700 0.061 0.000 2.382 112 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 112 S C 1.771 176.316 174.600 -0.093 0.000 1.027 112 S CA 1.294 59.487 58.200 -0.010 0.000 0.991 112 S CB -0.465 62.781 63.200 0.076 0.000 0.823 112 S HN 0.411 nan 8.310 nan 0.000 0.469 113 N N 1.368 120.036 118.700 -0.052 0.000 2.084 113 N HA -0.051 4.689 4.740 -0.000 0.000 0.190 113 N C 1.777 177.268 175.510 -0.031 0.000 1.030 113 N CA 0.965 53.995 53.050 -0.033 0.000 0.849 113 N CB -0.864 37.621 38.487 -0.003 0.000 1.012 113 N HN 0.193 nan 8.380 nan 0.000 0.423 114 V N 1.743 121.647 119.914 -0.017 0.000 2.261 114 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 114 V C 2.424 178.470 176.094 -0.080 0.000 1.047 114 V CA 1.273 63.577 62.300 0.007 0.000 1.015 114 V CB -0.591 31.293 31.823 0.101 0.000 0.642 114 V HN 0.228 nan 8.190 nan 0.000 0.446 115 L N -0.815 120.240 121.223 -0.279 0.000 2.012 115 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 115 L C 2.600 179.349 176.870 -0.203 0.000 1.073 115 L CA 1.789 56.411 54.840 -0.362 0.000 0.748 115 L CB -0.747 40.919 42.059 -0.655 0.000 0.891 115 L HN 0.394 nan 8.230 nan 0.000 0.431 116 C N -0.242 118.960 119.300 -0.164 0.000 2.435 116 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 116 C C 2.671 177.635 174.990 -0.043 0.000 1.321 116 C CA 0.880 59.831 59.018 -0.111 0.000 1.752 116 C CB -1.446 26.237 27.740 -0.095 0.000 1.959 116 C HN 0.708 nan 8.230 nan 0.000 0.500 117 G N -1.720 107.073 108.800 -0.011 0.000 2.777 117 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 117 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 117 G C 0.276 175.218 174.900 0.069 0.000 1.149 117 G CA 0.024 45.140 45.100 0.027 0.000 0.785 117 G HN 0.669 nan 8.290 nan 0.000 0.536 118 H N -0.092 118.978 119.070 -0.000 0.000 2.975 118 H HA 0.298 4.854 4.556 -0.000 0.000 0.303 118 H C -0.777 174.597 175.328 0.077 0.000 1.023 118 H CA -0.736 55.338 56.048 0.042 0.000 1.473 118 H CB 0.165 29.931 29.762 0.007 0.000 1.498 118 H HN -0.002 nan 8.280 nan 0.000 0.549 119 F N 5.683 125.366 119.950 -0.445 0.000 2.420 119 F HA 0.407 4.934 4.527 -0.000 0.000 0.352 119 F C 0.963 176.667 175.800 -0.160 0.000 1.108 119 F CA 1.047 58.895 58.000 -0.252 0.000 1.162 119 F CB -0.005 38.859 39.000 -0.227 0.000 1.118 119 F HN 0.924 nan 8.300 nan 0.000 0.510 120 G N 3.330 111.655 108.800 -0.791 0.000 2.642 120 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.231 120 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.231 120 G C -0.730 173.945 174.900 -0.375 0.000 1.338 120 G CA -0.508 44.247 45.100 -0.575 0.000 0.883 120 G HN 0.849 nan 8.290 nan 0.000 0.570 121 S N 0.622 115.917 115.700 -0.675 0.000 2.548 121 S HA 0.679 5.149 4.470 -0.000 0.000 0.277 121 S C 0.843 174.951 174.600 -0.820 0.000 1.315 121 S CA 0.980 58.473 58.200 -1.179 0.000 1.050 121 S CB 0.991 62.882 63.200 -2.181 0.000 0.918 121 S HN 2.130 nan 8.310 nan 0.000 0.497 122 G N 1.290 109.680 108.800 -0.684 0.000 2.348 122 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 122 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 122 G C -2.578 172.001 174.900 -0.535 0.000 1.258 122 G CA -0.865 44.001 45.100 -0.390 0.000 0.868 122 G HN 0.589 nan 8.290 nan 0.000 0.488 123 W N -0.661 120.447 121.300 -0.321 0.000 3.425 123 W HA 0.601 5.261 4.660 0.000 0.000 0.318 123 W C 0.177 176.453 176.519 -0.405 0.000 1.201 123 W CA -0.259 56.858 57.345 -0.379 0.000 1.212 123 W CB 2.280 31.550 29.460 -0.317 0.000 1.355 123 W HN 0.907 nan 8.180 nan 0.000 0.515 124 G N 1.151 109.781 108.800 -0.284 0.000 2.371 124 G HA2 0.656 4.616 3.960 -0.000 0.000 0.326 124 G HA3 0.656 4.616 3.960 -0.000 0.000 0.326 124 G C -1.960 172.974 174.900 0.056 0.000 1.127 124 G CA -0.482 44.572 45.100 -0.078 0.000 0.885 124 G HN 0.430 nan 8.290 nan 0.000 0.477 125 W N 0.907 122.554 121.300 0.579 0.000 2.819 125 W HA 0.530 5.190 4.660 0.000 0.000 0.337 125 W C -0.676 176.008 176.519 0.274 0.000 1.077 125 W CA -0.930 56.674 57.345 0.432 0.000 1.226 125 W CB 2.206 31.832 29.460 0.278 0.000 1.419 125 W HN 0.426 nan 8.180 nan 0.000 0.502 126 L N 4.918 126.355 121.223 0.356 0.000 2.275 126 L HA 0.800 5.140 4.340 -0.000 0.000 0.288 126 L C -0.475 176.599 176.870 0.340 0.000 1.046 126 L CA -0.785 54.202 54.840 0.245 0.000 0.805 126 L CB 0.725 42.846 42.059 0.104 0.000 1.193 126 L HN 0.324 nan 8.230 nan 0.000 0.426 127 V N 3.748 123.828 119.914 0.276 0.000 2.876 127 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 127 V C -1.167 175.010 176.094 0.139 0.000 1.085 127 V CA -1.041 61.376 62.300 0.194 0.000 0.945 127 V CB 1.936 33.831 31.823 0.121 0.000 1.017 127 V HN 0.779 nan 8.190 nan 0.000 0.428 128 L N 5.296 126.575 121.223 0.093 0.000 2.283 128 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 128 L C 0.408 177.297 176.870 0.031 0.000 1.073 128 L CA 0.245 55.119 54.840 0.057 0.000 0.822 128 L CB 0.424 42.508 42.059 0.042 0.000 1.186 128 L HN 1.097 nan 8.230 nan 0.000 0.436 129 N N 2.929 121.645 118.700 0.028 0.000 2.294 129 N HA 0.021 4.761 4.740 -0.000 0.000 0.248 129 N C 0.278 175.786 175.510 -0.003 0.000 1.300 129 N CA -0.082 52.975 53.050 0.012 0.000 0.925 129 N CB 0.178 38.676 38.487 0.018 0.000 1.188 129 N HN 0.501 nan 8.380 nan 0.000 0.512 130 N N -0.952 117.742 118.700 -0.010 0.000 2.521 130 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 130 N C -0.001 175.502 175.510 -0.011 0.000 1.146 130 N CA 0.315 53.357 53.050 -0.014 0.000 0.893 130 N CB -0.597 37.878 38.487 -0.019 0.000 0.975 130 N HN 0.695 nan 8.380 nan 0.000 0.451 131 N N 0.883 119.577 118.700 -0.010 0.000 2.275 131 N HA 0.025 4.765 4.740 -0.000 0.000 0.236 131 N C -0.227 175.274 175.510 -0.014 0.000 1.154 131 N CA -0.052 52.991 53.050 -0.012 0.000 0.866 131 N CB -0.011 38.468 38.487 -0.013 0.000 1.093 131 N HN 0.064 nan 8.380 nan 0.000 0.515 132 N N 0.650 119.344 118.700 -0.010 0.000 2.782 132 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 132 N C -1.245 174.256 175.510 -0.015 0.000 1.101 132 N CA 0.798 53.842 53.050 -0.009 0.000 0.764 132 N CB -0.282 38.199 38.487 -0.010 0.000 1.122 132 N HN 0.256 nan 8.380 nan 0.000 0.561 133 K N 1.078 121.466 120.400 -0.020 0.000 2.221 133 K HA 0.406 4.726 4.320 -0.000 0.000 0.258 133 K C 0.280 176.865 176.600 -0.025 0.000 0.944 133 K CA -0.581 55.680 56.287 -0.044 0.000 0.823 133 K CB 1.410 33.869 32.500 -0.069 0.000 1.113 133 K HN 0.150 nan 8.250 nan 0.000 0.431 134 L N 2.896 124.098 121.223 -0.035 0.000 2.462 134 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 134 L C 0.536 177.432 176.870 0.043 0.000 1.166 134 L CA -0.351 54.526 54.840 0.061 0.000 0.880 134 L CB 0.296 42.463 42.059 0.181 0.000 1.142 134 L HN 0.364 nan 8.230 nan 0.000 0.473 135 V N 1.656 121.706 119.914 0.227 0.000 3.160 135 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 135 V C -0.500 175.876 176.094 0.470 0.000 1.181 135 V CA -0.958 61.538 62.300 0.326 0.000 1.047 135 V CB 2.328 34.252 31.823 0.168 0.000 1.068 135 V HN 0.500 nan 8.190 nan 0.000 0.441 136 I N 2.144 123.017 120.570 0.504 0.000 2.359 136 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 136 I C -0.501 175.858 176.117 0.403 0.000 0.987 136 I CA -0.337 61.249 61.300 0.478 0.000 1.225 136 I CB 1.472 39.789 38.000 0.529 0.000 1.366 136 I HN 0.454 nan 8.210 nan 0.000 0.466 137 L N 5.996 127.487 121.223 0.446 0.000 2.350 137 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 137 L C -0.797 176.371 176.870 0.498 0.000 1.015 137 L CA -0.787 54.287 54.840 0.389 0.000 0.821 137 L CB 2.261 44.496 42.059 0.293 0.000 1.370 137 L HN 0.579 nan 8.230 nan 0.000 0.416 138 Q N 0.148 120.193 119.800 0.408 0.000 2.394 138 Q HA 0.758 5.098 4.340 -0.000 0.000 0.273 138 Q C -1.237 175.008 176.000 0.409 0.000 1.089 138 Q CA -0.780 55.265 55.803 0.404 0.000 0.812 138 Q CB 2.557 31.478 28.738 0.304 0.000 1.353 138 Q HN 0.652 nan 8.270 nan 0.000 0.438 139 T N -1.856 112.965 114.554 0.445 0.000 2.901 139 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 139 T C -1.168 173.773 174.700 0.403 0.000 1.084 139 T CA -0.708 61.656 62.100 0.440 0.000 1.008 139 T CB 1.592 70.760 68.868 0.500 0.000 1.170 139 T HN 0.690 nan 8.240 nan 0.000 0.509 140 H N 0.585 119.852 119.070 0.328 0.000 2.457 140 H HA 0.483 5.039 4.556 -0.000 0.000 0.335 140 H C 0.391 175.917 175.328 0.330 0.000 1.115 140 H CA 0.487 56.728 56.048 0.322 0.000 1.219 140 H CB 0.584 30.520 29.762 0.291 0.000 1.471 140 H HN 0.901 nan 8.280 nan 0.000 0.491 141 D N 2.388 122.718 120.400 -0.117 0.000 4.134 141 D HA -0.307 4.333 4.640 -0.000 0.000 0.141 141 D C 0.731 177.468 176.300 0.729 0.000 0.779 141 D CA 2.206 56.288 54.000 0.136 0.000 1.126 141 D CB -1.224 39.612 40.800 0.061 0.000 0.523 141 D HN 0.593 nan 8.370 nan 0.000 0.513 142 A N 1.630 124.780 122.820 0.550 0.000 2.308 142 A HA 0.504 4.824 4.320 -0.000 0.000 0.217 142 A C 1.164 178.909 177.584 0.269 0.000 1.216 142 A CA 1.067 53.327 52.037 0.372 0.000 0.864 142 A CB -0.139 18.923 19.000 0.103 0.000 0.902 142 A HN 0.518 nan 8.150 nan 0.000 0.499 143 G N 0.918 109.970 108.800 0.419 0.000 2.491 143 G HA2 0.374 4.334 3.960 -0.000 0.000 0.238 143 G HA3 0.374 4.334 3.960 -0.000 0.000 0.238 143 G C -0.264 174.752 174.900 0.194 0.000 1.277 143 G CA 0.290 45.608 45.100 0.363 0.000 0.851 143 G HN 0.725 nan 8.290 nan 0.000 0.573 144 N N 0.365 119.061 118.700 -0.007 0.000 2.610 144 N HA 0.457 5.197 4.740 -0.000 0.000 0.264 144 N C -2.616 172.575 175.510 -0.533 0.000 1.348 144 N CA -1.904 50.886 53.050 -0.433 0.000 0.819 144 N CB 1.677 39.794 38.487 -0.617 0.000 1.521 144 N HN 0.044 nan 8.380 nan 0.000 0.497 145 P HA 0.035 nan 4.420 nan 0.000 0.222 145 P C 0.907 177.959 177.300 -0.412 0.000 1.147 145 P CA 0.929 63.707 63.100 -0.538 0.000 0.790 145 P CB 0.210 31.562 31.700 -0.578 0.000 0.780 146 I N -0.657 119.603 120.570 -0.516 0.000 2.202 146 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 146 I C 2.409 178.356 176.117 -0.284 0.000 1.091 146 I CA 1.360 62.409 61.300 -0.419 0.000 1.368 146 I CB -0.424 37.214 38.000 -0.604 0.000 1.058 146 I HN -0.133 nan 8.210 nan 0.000 0.410 147 K N 1.405 121.655 120.400 -0.250 0.000 2.032 147 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 147 K C 1.531 178.049 176.600 -0.136 0.000 1.048 147 K CA 1.863 58.075 56.287 -0.125 0.000 0.927 147 K CB -0.365 32.151 32.500 0.026 0.000 0.712 147 K HN 0.199 nan 8.250 nan 0.000 0.441 148 D N -0.052 120.261 120.400 -0.146 0.000 2.312 148 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 148 D C 0.196 176.430 176.300 -0.110 0.000 0.964 148 D CA 0.733 54.664 54.000 -0.115 0.000 0.877 148 D CB -0.364 40.375 40.800 -0.102 0.000 0.924 148 D HN 0.363 nan 8.370 nan 0.000 0.515 149 N N -0.467 118.153 118.700 -0.134 0.000 2.735 149 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 149 N C 0.426 175.881 175.510 -0.091 0.000 1.083 149 N CA 1.207 54.190 53.050 -0.112 0.000 0.703 149 N CB -1.424 37.013 38.487 -0.084 0.000 1.005 149 N HN 0.286 nan 8.380 nan 0.000 0.550 150 T N -3.740 110.750 114.554 -0.107 0.000 3.060 150 T HA 0.574 4.924 4.350 -0.000 0.000 0.249 150 T C 1.036 175.698 174.700 -0.063 0.000 1.079 150 T CA 0.532 62.589 62.100 -0.072 0.000 1.013 150 T CB 0.945 69.775 68.868 -0.063 0.000 0.975 150 T HN 0.781 nan 8.240 nan 0.000 0.518 151 G N 0.735 109.479 108.800 -0.093 0.000 2.356 151 G HA2 0.376 4.336 3.960 -0.000 0.000 0.288 151 G HA3 0.376 4.336 3.960 -0.000 0.000 0.288 151 G C -2.007 172.834 174.900 -0.098 0.000 1.302 151 G CA -1.125 43.935 45.100 -0.066 0.000 0.887 151 G HN 0.307 nan 8.290 nan 0.000 0.521 152 I N 2.100 122.640 120.570 -0.049 0.000 2.312 152 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 152 I C -2.155 173.969 176.117 0.011 0.000 1.008 152 I CA -1.948 59.327 61.300 -0.041 0.000 1.226 152 I CB 2.194 40.195 38.000 0.001 0.000 1.371 152 I HN 0.084 nan 8.210 nan 0.000 0.468 153 P HA -0.016 nan 4.420 nan 0.000 0.262 153 P C 0.244 177.785 177.300 0.403 0.000 1.182 153 P CA 0.366 63.520 63.100 0.091 0.000 0.761 153 P CB 0.670 32.194 31.700 -0.294 0.000 0.795 154 I N 2.611 123.493 120.570 0.519 0.000 3.565 154 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 154 I C 0.822 177.203 176.117 0.439 0.000 1.193 154 I CA 0.884 62.424 61.300 0.401 0.000 1.402 154 I CB -0.316 37.817 38.000 0.222 0.000 1.284 154 I HN 0.267 nan 8.210 nan 0.000 0.454 155 L N -0.699 120.885 121.223 0.602 0.000 2.465 155 L HA 0.485 4.825 4.340 -0.000 0.000 0.257 155 L C -0.459 176.826 176.870 0.691 0.000 0.988 155 L CA -0.183 54.974 54.840 0.528 0.000 0.827 155 L CB 2.702 44.959 42.059 0.330 0.000 1.397 155 L HN -0.144 nan 8.230 nan 0.000 0.410 156 T N -0.147 114.732 114.554 0.543 0.000 2.896 156 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 156 T C -1.865 172.967 174.700 0.220 0.000 1.108 156 T CA -0.346 61.861 62.100 0.179 0.000 1.004 156 T CB 1.718 70.323 68.868 -0.439 0.000 1.159 156 T HN 0.669 nan 8.240 nan 0.000 0.499 157 C N 3.493 122.737 119.300 -0.093 0.000 2.397 157 C HA 0.624 5.084 4.460 -0.000 0.000 0.325 157 C C -0.735 173.993 174.990 -0.437 0.000 1.201 157 C CA -0.785 58.010 59.018 -0.372 0.000 1.377 157 C CB 0.505 27.468 27.740 -1.295 0.000 2.038 157 C HN 0.962 nan 8.230 nan 0.000 0.457 158 D N 3.431 123.420 120.400 -0.685 0.000 2.348 158 D HA 0.351 4.991 4.640 -0.000 0.000 0.253 158 D C 0.613 176.514 176.300 -0.665 0.000 1.161 158 D CA -0.206 53.043 54.000 -1.252 0.000 0.876 158 D CB 0.854 40.547 40.800 -1.845 0.000 1.160 158 D HN 0.573 nan 8.370 nan 0.000 0.459 159 I N 0.156 120.356 120.570 -0.616 0.000 4.009 159 I HA 0.382 4.552 4.170 -0.000 0.000 0.331 159 I C -0.189 175.786 176.117 -0.237 0.000 1.462 159 I CA -0.977 60.161 61.300 -0.270 0.000 1.117 159 I CB -0.665 37.215 38.000 -0.200 0.000 1.091 159 I HN 0.090 nan 8.210 nan 0.000 0.410 160 W N 3.018 123.857 121.300 -0.768 0.000 2.377 160 W HA 0.059 4.719 4.660 -0.000 0.000 0.341 160 W C 1.653 177.651 176.519 -0.869 0.000 1.240 160 W CA 0.396 57.255 57.345 -0.810 0.000 1.311 160 W CB 0.235 29.016 29.460 -1.131 0.000 1.175 160 W HN 0.259 nan 8.180 nan 0.000 0.571 161 E N 0.752 120.597 120.200 -0.592 0.000 2.118 161 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 161 E C 1.986 178.080 176.600 -0.844 0.000 0.992 161 E CA 1.796 57.683 56.400 -0.855 0.000 0.804 161 E CB -0.367 28.999 29.700 -0.558 0.000 0.741 161 E HN 0.673 nan 8.360 nan 0.000 0.458 162 H N -0.390 118.386 119.070 -0.489 0.000 2.518 162 H HA 0.109 4.665 4.556 -0.000 0.000 0.289 162 H C 1.881 176.866 175.328 -0.571 0.000 1.051 162 H CA 0.797 56.560 56.048 -0.476 0.000 1.280 162 H CB -0.068 29.346 29.762 -0.580 0.000 1.380 162 H HN 0.129 nan 8.280 nan 0.000 0.566 163 A N 1.290 123.700 122.820 -0.682 0.000 2.015 163 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 163 A C 1.649 179.075 177.584 -0.264 0.000 1.163 163 A CA 1.343 53.115 52.037 -0.441 0.000 0.646 163 A CB -0.663 18.089 19.000 -0.414 0.000 0.806 163 A HN 0.765 nan 8.150 nan 0.000 0.448 164 Y N -7.280 112.808 120.300 -0.354 0.000 2.476 164 Y HA 0.391 4.941 4.550 -0.000 0.000 0.261 164 Y C 1.578 177.493 175.900 0.025 0.000 1.077 164 Y CA -0.593 57.381 58.100 -0.211 0.000 1.240 164 Y CB -0.270 37.829 38.460 -0.602 0.000 1.317 164 Y HN 0.033 nan 8.280 nan 0.000 0.540 165 Y N 1.658 121.754 120.300 -0.339 0.000 2.274 165 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 165 Y C 2.052 177.917 175.900 -0.058 0.000 1.145 165 Y CA 2.022 60.012 58.100 -0.183 0.000 1.203 165 Y CB -0.148 38.135 38.460 -0.295 0.000 0.984 165 Y HN 0.196 nan 8.280 nan 0.000 0.533 166 I N -0.393 120.197 120.570 0.032 0.000 2.226 166 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 166 I C 1.591 177.670 176.117 -0.063 0.000 1.100 166 I CA 1.691 62.986 61.300 -0.007 0.000 1.374 166 I CB -0.268 37.748 38.000 0.026 0.000 1.057 166 I HN 0.172 nan 8.210 nan 0.000 0.413 167 D N -0.870 119.485 120.400 -0.074 0.000 2.301 167 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 167 D C 1.158 177.118 176.300 -0.566 0.000 0.979 167 D CA 1.267 55.072 54.000 -0.326 0.000 0.874 167 D CB 0.296 40.871 40.800 -0.375 0.000 0.968 167 D HN 0.390 nan 8.370 nan 0.000 0.510 168 Y N -0.351 119.955 120.300 0.010 0.000 2.610 168 Y HA 0.214 4.764 4.550 0.000 0.000 0.254 168 Y C 1.014 176.824 175.900 -0.149 0.000 1.110 168 Y CA -0.524 57.574 58.100 -0.004 0.000 1.238 168 Y CB 0.731 39.246 38.460 0.092 0.000 1.322 168 Y HN -0.324 nan 8.280 nan 0.000 0.547 169 R N 0.873 121.192 120.500 -0.301 0.000 3.835 169 R HA -0.304 4.036 4.340 -0.000 0.000 0.455 169 R C 1.154 176.992 176.300 -0.770 0.000 0.241 169 R CA 1.666 57.190 56.100 -0.960 0.000 1.439 169 R CB -1.695 28.310 30.300 -0.492 0.000 0.987 169 R HN 0.549 nan 8.270 nan 0.000 0.570 170 N N 2.239 120.740 118.700 -0.332 0.000 2.550 170 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 170 N C 0.183 175.747 175.510 0.091 0.000 1.110 170 N CA 0.932 54.035 53.050 0.088 0.000 0.912 170 N CB -0.192 38.362 38.487 0.111 0.000 0.968 170 N HN 0.360 nan 8.380 nan 0.000 0.448 171 D N 1.471 121.893 120.400 0.038 0.000 2.713 171 D HA 0.100 4.740 4.640 -0.000 0.000 0.229 171 D C 1.255 177.468 176.300 -0.144 0.000 1.136 171 D CA -0.360 53.638 54.000 -0.004 0.000 1.010 171 D CB 0.016 40.850 40.800 0.057 0.000 1.084 171 D HN 0.143 nan 8.370 nan 0.000 0.495 172 R N 1.718 122.024 120.500 -0.323 0.000 2.103 172 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 172 R C -0.880 175.191 176.300 -0.382 0.000 1.142 172 R CA 1.351 57.038 56.100 -0.688 0.000 0.960 172 R CB -0.581 29.323 30.300 -0.660 0.000 0.858 172 R HN 0.282 nan 8.270 nan 0.000 0.439 173 P HA -0.077 nan 4.420 nan 0.000 0.216 173 P C 0.961 178.155 177.300 -0.176 0.000 1.150 173 P CA 1.476 64.476 63.100 -0.167 0.000 0.837 173 P CB 0.060 31.702 31.700 -0.097 0.000 0.786 174 S N -1.811 113.771 115.700 -0.196 0.000 2.383 174 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 174 S C 1.789 176.048 174.600 -0.569 0.000 1.026 174 S CA 0.863 58.928 58.200 -0.226 0.000 0.981 174 S CB -1.123 62.057 63.200 -0.034 0.000 0.818 174 S HN 0.225 nan 8.310 nan 0.000 0.472 175 Y N 2.567 122.251 120.300 -1.026 0.000 2.145 175 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 175 Y C 2.077 177.738 175.900 -0.398 0.000 1.145 175 Y CA 1.105 58.605 58.100 -1.001 0.000 1.148 175 Y CB -0.708 37.310 38.460 -0.737 0.000 0.981 175 Y HN 0.022 nan 8.280 nan 0.000 0.507 176 V N 1.008 120.602 119.914 -0.534 0.000 2.343 176 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 176 V C 2.473 178.483 176.094 -0.141 0.000 1.051 176 V CA 2.365 64.366 62.300 -0.497 0.000 1.036 176 V CB -0.742 30.883 31.823 -0.330 0.000 0.654 176 V HN 0.357 nan 8.190 nan 0.000 0.451 177 K N 0.167 120.558 120.400 -0.014 0.000 2.026 177 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 177 K C 2.185 178.888 176.600 0.171 0.000 1.048 177 K CA 1.536 57.936 56.287 0.188 0.000 0.929 177 K CB -0.378 32.169 32.500 0.079 0.000 0.713 177 K HN 0.434 nan 8.250 nan 0.000 0.439 178 A N 0.045 122.886 122.820 0.036 0.000 1.972 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 178 A C 1.867 179.431 177.584 -0.033 0.000 1.169 178 A CA 1.325 53.414 52.037 0.087 0.000 0.635 178 A CB -0.965 18.186 19.000 0.251 0.000 0.810 178 A HN 0.720 nan 8.150 nan 0.000 0.446 179 W N -0.471 120.623 121.300 -0.345 0.000 2.374 179 W HA -0.176 4.484 4.660 -0.000 0.000 0.288 179 W C 1.585 177.842 176.519 -0.437 0.000 1.218 179 W CA 1.581 58.639 57.345 -0.479 0.000 1.245 179 W CB -0.402 28.581 29.460 -0.796 0.000 1.126 179 W HN 0.465 nan 8.180 nan 0.000 0.545 180 W N 0.859 122.128 121.300 -0.051 0.000 2.387 180 W HA -0.219 4.441 4.660 -0.000 0.000 0.272 180 W C 1.978 178.345 176.519 -0.254 0.000 1.224 180 W CA 1.059 58.337 57.345 -0.111 0.000 1.210 180 W CB -0.838 28.684 29.460 0.104 0.000 1.125 180 W HN -0.140 nan 8.180 nan 0.000 0.572 181 N N 0.042 118.615 118.700 -0.212 0.000 2.515 181 N HA -0.004 4.736 4.740 -0.000 0.000 0.185 181 N C 1.300 176.561 175.510 -0.416 0.000 1.109 181 N CA 0.970 53.796 53.050 -0.373 0.000 0.903 181 N CB -0.116 37.838 38.487 -0.888 0.000 0.969 181 N HN 0.316 nan 8.380 nan 0.000 0.450 182 L N -0.005 120.888 121.223 -0.550 0.000 2.749 182 L HA 0.208 4.548 4.340 -0.000 0.000 0.242 182 L C 0.253 176.684 176.870 -0.732 0.000 1.103 182 L CA 0.007 54.507 54.840 -0.567 0.000 0.906 182 L CB 0.399 42.130 42.059 -0.547 0.000 1.228 182 L HN -0.228 nan 8.230 nan 0.000 0.517 183 V N 2.600 121.896 119.914 -1.030 0.000 2.583 183 V HA -0.156 3.964 4.120 -0.000 0.000 0.302 183 V C 0.465 175.995 176.094 -0.941 0.000 1.033 183 V CA 0.505 62.090 62.300 -1.190 0.000 1.194 183 V CB -0.211 30.812 31.823 -1.333 0.000 0.879 183 V HN 0.313 nan 8.190 nan 0.000 0.482 184 N N 4.522 122.800 118.700 -0.703 0.000 2.589 184 N HA 0.187 4.927 4.740 -0.000 0.000 0.232 184 N C 0.426 175.751 175.510 -0.308 0.000 1.015 184 N CA -0.414 52.402 53.050 -0.390 0.000 0.931 184 N CB 0.549 38.920 38.487 -0.194 0.000 1.150 184 N HN 0.688 nan 8.380 nan 0.000 0.512 185 W N 2.152 123.408 121.300 -0.073 0.000 2.467 185 W HA 0.008 4.668 4.660 -0.000 0.000 0.275 185 W C 1.701 178.129 176.519 -0.152 0.000 1.239 185 W CA -0.289 56.938 57.345 -0.197 0.000 1.266 185 W CB 0.098 29.245 29.460 -0.521 0.000 1.112 185 W HN 0.451 nan 8.180 nan 0.000 0.576 186 N N 0.440 119.242 118.700 0.171 0.000 2.120 186 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 186 N C 1.508 177.115 175.510 0.163 0.000 1.024 186 N CA 1.439 54.593 53.050 0.174 0.000 0.852 186 N CB -1.154 37.449 38.487 0.193 0.000 1.003 186 N HN 0.103 nan 8.380 nan 0.000 0.424 187 F N 2.088 122.024 119.950 -0.023 0.000 2.095 187 F HA -0.095 4.432 4.527 0.000 0.000 0.298 187 F C 2.348 178.131 175.800 -0.028 0.000 1.104 187 F CA 1.127 59.089 58.000 -0.064 0.000 1.232 187 F CB -0.686 38.217 39.000 -0.163 0.000 0.987 187 F HN 0.039 nan 8.300 nan 0.000 0.475 188 A N 0.297 123.116 122.820 -0.002 0.000 1.908 188 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 188 A C 2.157 179.724 177.584 -0.027 0.000 1.181 188 A CA 2.046 54.074 52.037 -0.015 0.000 0.627 188 A CB -0.970 18.143 19.000 0.188 0.000 0.818 188 A HN 0.496 nan 8.150 nan 0.000 0.445 189 N N -0.451 118.256 118.700 0.012 0.000 2.142 189 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 189 N C 1.772 177.271 175.510 -0.017 0.000 1.023 189 N CA 1.497 54.551 53.050 0.006 0.000 0.852 189 N CB -0.389 38.114 38.487 0.027 0.000 0.998 189 N HN 0.789 nan 8.380 nan 0.000 0.424 190 E N 0.627 120.802 120.200 -0.042 0.000 2.077 190 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 190 E C 1.192 177.735 176.600 -0.095 0.000 0.989 190 E CA 0.971 57.340 56.400 -0.052 0.000 0.800 190 E CB 0.088 29.768 29.700 -0.034 0.000 0.746 190 E HN 0.263 nan 8.360 nan 0.000 0.452 191 N N 0.742 119.322 118.700 -0.201 0.000 2.142 191 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 191 N C 1.920 177.418 175.510 -0.021 0.000 1.023 191 N CA 0.701 53.675 53.050 -0.127 0.000 0.852 191 N CB -0.414 37.966 38.487 -0.179 0.000 0.998 191 N HN 0.186 nan 8.380 nan 0.000 0.424 192 L N 2.135 123.348 121.223 -0.016 0.000 2.012 192 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 192 L C 2.286 179.161 176.870 0.009 0.000 1.073 192 L CA 1.807 56.653 54.840 0.010 0.000 0.748 192 L CB -0.667 41.399 42.059 0.012 0.000 0.891 192 L HN 0.081 nan 8.230 nan 0.000 0.431 193 K N -0.495 119.908 120.400 0.004 0.000 2.063 193 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 193 K C 2.131 178.739 176.600 0.015 0.000 1.048 193 K CA 1.869 58.162 56.287 0.010 0.000 0.928 193 K CB -0.098 32.409 32.500 0.012 0.000 0.713 193 K HN 0.346 nan 8.250 nan 0.000 0.442 194 K N -0.018 120.392 120.400 0.017 0.000 2.026 194 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 194 K C 2.240 178.856 176.600 0.026 0.000 1.048 194 K CA 1.212 57.515 56.287 0.027 0.000 0.929 194 K CB -0.185 32.338 32.500 0.039 0.000 0.713 194 K HN 0.229 nan 8.250 nan 0.000 0.439 195 A N 1.446 124.282 122.820 0.026 0.000 1.902 195 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 195 A C 2.083 179.677 177.584 0.016 0.000 1.181 195 A CA 1.346 53.398 52.037 0.024 0.000 0.623 195 A CB -0.629 18.390 19.000 0.031 0.000 0.818 195 A HN 0.176 nan 8.150 nan 0.000 0.443 196 L N -0.793 120.439 121.223 0.014 0.000 2.376 196 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 196 L C 1.620 178.495 176.870 0.009 0.000 1.133 196 L CA 0.250 55.095 54.840 0.009 0.000 0.816 196 L CB -0.288 41.775 42.059 0.008 0.000 0.933 196 L HN 0.490 nan 8.230 nan 0.000 0.449 197 Q N 0.000 119.807 119.800 0.012 0.000 2.315 197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 197 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 197 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481