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 3iam_1_F DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.715 176.600 0.191 0.000 1.382 15 E CA 0.000 56.448 56.400 0.080 0.000 0.976 15 E CB 0.000 29.727 29.700 0.045 0.000 0.812 16 R N 1.995 122.611 120.500 0.193 0.000 2.083 16 R HA -0.049 4.292 4.340 0.000 0.000 0.237 16 R C 0.639 177.125 176.300 0.311 0.000 1.137 16 R CA 1.737 58.060 56.100 0.372 0.000 0.951 16 R CB 0.106 30.539 30.300 0.221 0.000 0.851 16 R HN -0.013 nan 8.270 nan 0.000 0.434 17 E N 0.123 120.416 120.200 0.154 0.000 2.542 17 E HA 0.278 4.628 4.350 0.000 0.000 0.224 17 E C -0.477 176.166 176.600 0.071 0.000 1.110 17 E CA 0.194 56.641 56.400 0.078 0.000 1.350 17 E CB 0.575 30.303 29.700 0.048 0.000 1.302 17 E HN 0.393 nan 8.360 nan 0.000 0.435 18 G N 0.604 109.467 108.800 0.106 0.000 2.388 18 G HA2 0.312 4.272 3.960 0.000 0.000 0.330 18 G HA3 0.312 4.272 3.960 0.000 0.000 0.330 18 G C 1.055 176.001 174.900 0.076 0.000 1.142 18 G CA -0.667 44.482 45.100 0.081 0.000 0.908 18 G HN 0.168 nan 8.290 nan 0.000 0.473 19 I N 0.914 121.512 120.570 0.047 0.000 2.231 19 I HA -0.241 3.929 4.170 0.000 0.000 0.251 19 I C 2.422 178.568 176.117 0.049 0.000 1.076 19 I CA 0.971 62.291 61.300 0.034 0.000 1.347 19 I CB 0.015 38.029 38.000 0.024 0.000 1.038 19 I HN 0.389 nan 8.210 nan 0.000 0.429 20 L N 0.238 121.505 121.223 0.074 0.000 1.921 20 L HA -0.298 4.042 4.340 0.000 0.000 0.219 20 L C 2.434 179.399 176.870 0.158 0.000 1.081 20 L CA 2.167 57.064 54.840 0.094 0.000 0.771 20 L CB -1.575 40.538 42.059 0.091 0.000 0.888 20 L HN 0.196 nan 8.230 nan 0.000 0.433 21 F N 0.731 120.686 119.950 0.008 0.000 2.120 21 F HA -0.233 4.294 4.527 0.000 0.000 0.300 21 F C 2.532 178.341 175.800 0.016 0.000 1.095 21 F CA 1.919 59.926 58.000 0.011 0.000 1.249 21 F CB -0.929 38.078 39.000 0.012 0.000 0.995 21 F HN 0.160 nan 8.300 nan 0.000 0.480 22 T N -0.250 114.267 114.554 -0.061 0.000 2.580 22 T HA -0.217 4.133 4.350 0.000 0.000 0.265 22 T C 1.853 176.488 174.700 -0.109 0.000 1.063 22 T CA 2.704 64.704 62.100 -0.167 0.000 1.170 22 T CB -0.842 67.986 68.868 -0.068 0.000 0.863 22 T HN 0.278 nan 8.240 nan 0.000 0.418 23 T N 2.084 116.618 114.554 -0.034 0.000 2.897 23 T HA -0.036 4.314 4.350 0.000 0.000 0.271 23 T C 1.768 176.460 174.700 -0.014 0.000 1.084 23 T CA 0.526 62.613 62.100 -0.022 0.000 1.123 23 T CB -0.350 68.512 68.868 -0.009 0.000 0.865 23 T HN 0.030 nan 8.240 nan 0.000 0.496 24 L N 1.851 123.080 121.223 0.010 0.000 1.982 24 L HA -0.046 4.294 4.340 0.000 0.000 0.206 24 L C 2.656 179.539 176.870 0.021 0.000 1.078 24 L CA 1.883 56.754 54.840 0.050 0.000 0.749 24 L CB -0.718 41.440 42.059 0.166 0.000 0.894 24 L HN 0.381 nan 8.230 nan 0.000 0.436 25 E N -0.858 119.310 120.200 -0.054 0.000 2.273 25 E HA -0.289 4.061 4.350 0.000 0.000 0.198 25 E C 1.929 178.519 176.600 -0.017 0.000 1.002 25 E CA 1.310 57.671 56.400 -0.064 0.000 0.828 25 E CB -0.454 29.101 29.700 -0.242 0.000 0.747 25 E HN 0.476 nan 8.360 nan 0.000 0.491 26 K N 0.208 120.592 120.400 -0.026 0.000 2.063 26 K HA -0.164 4.156 4.320 0.000 0.000 0.208 26 K C 2.011 178.668 176.600 0.095 0.000 1.048 26 K CA 1.415 57.720 56.287 0.029 0.000 0.928 26 K CB -0.121 32.382 32.500 0.006 0.000 0.713 26 K HN 0.108 nan 8.250 nan 0.000 0.442 27 L N 0.237 121.494 121.223 0.056 0.000 2.023 27 L HA -0.151 4.189 4.340 0.000 0.000 0.205 27 L C 2.284 179.239 176.870 0.142 0.000 1.073 27 L CA 1.233 56.118 54.840 0.075 0.000 0.745 27 L CB -0.764 41.299 42.059 0.006 0.000 0.900 27 L HN -0.073 nan 8.230 nan 0.000 0.435 28 V N 0.002 119.978 119.914 0.104 0.000 2.278 28 V HA -0.370 3.750 4.120 0.000 0.000 0.251 28 V C 2.741 178.914 176.094 0.132 0.000 1.062 28 V CA 1.851 64.218 62.300 0.112 0.000 1.038 28 V CB -1.634 30.249 31.823 0.100 0.000 0.646 28 V HN 0.498 nan 8.190 nan 0.000 0.447 29 A N 0.004 122.901 122.820 0.129 0.000 1.859 29 A HA -0.302 4.019 4.320 0.000 0.000 0.217 29 A C 2.120 179.777 177.584 0.122 0.000 1.198 29 A CA 2.074 54.185 52.037 0.122 0.000 0.629 29 A CB -1.077 17.983 19.000 0.100 0.000 0.830 29 A HN 0.758 nan 8.150 nan 0.000 0.446 30 W N 1.111 122.399 121.300 -0.020 0.000 2.389 30 W HA -0.127 4.533 4.660 0.000 0.000 0.267 30 W C 1.786 178.288 176.519 -0.028 0.000 1.219 30 W CA 1.500 58.826 57.345 -0.032 0.000 1.189 30 W CB -0.631 28.814 29.460 -0.025 0.000 1.129 30 W HN 0.330 nan 8.180 nan 0.000 0.581 31 G N 1.261 110.210 108.800 0.248 0.000 2.551 31 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 31 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 31 G C 1.477 176.413 174.900 0.060 0.000 1.250 31 G CA 0.786 45.985 45.100 0.166 0.000 0.825 31 G HN 0.311 nan 8.290 nan 0.000 0.549 32 R N 1.151 121.686 120.500 0.058 0.000 2.377 32 R HA 0.031 4.371 4.340 0.000 0.000 0.207 32 R C 2.279 178.512 176.300 -0.113 0.000 1.075 32 R CA 1.149 57.267 56.100 0.030 0.000 1.035 32 R CB -0.464 29.921 30.300 0.143 0.000 0.857 32 R HN 0.379 nan 8.270 nan 0.000 0.475 33 S N 2.255 117.860 115.700 -0.158 0.000 2.345 33 S HA -0.139 4.331 4.470 0.000 0.000 0.220 33 S C 1.221 175.669 174.600 -0.254 0.000 1.031 33 S CA 1.479 59.500 58.200 -0.298 0.000 0.996 33 S CB -0.102 62.854 63.200 -0.407 0.000 0.882 33 S HN 0.492 nan 8.310 nan 0.000 0.445 34 N N 0.940 119.536 118.700 -0.173 0.000 2.336 34 N HA 0.137 4.877 4.740 0.000 0.000 0.189 34 N C 0.568 176.053 175.510 -0.042 0.000 1.113 34 N CA 0.618 53.602 53.050 -0.109 0.000 0.858 34 N CB 0.445 38.889 38.487 -0.071 0.000 0.970 34 N HN 0.482 nan 8.380 nan 0.000 0.471 35 S N 0.241 115.923 115.700 -0.031 0.000 2.519 35 S HA 0.273 4.743 4.470 0.000 0.000 0.245 35 S C -0.148 174.484 174.600 0.053 0.000 1.152 35 S CA -0.648 57.561 58.200 0.015 0.000 1.175 35 S CB -0.678 62.535 63.200 0.022 0.000 0.829 35 S HN 0.089 nan 8.310 nan 0.000 0.472 36 L N 2.419 123.661 121.223 0.031 0.000 2.281 36 L HA 0.389 4.730 4.340 0.000 0.000 0.285 36 L C -0.215 176.797 176.870 0.237 0.000 1.074 36 L CA -0.466 54.406 54.840 0.054 0.000 0.817 36 L CB 0.583 42.587 42.059 -0.093 0.000 1.168 36 L HN 0.599 nan 8.230 nan 0.000 0.434 37 W N 7.536 128.840 121.300 0.008 0.000 2.322 37 W HA 0.333 4.993 4.660 0.000 0.000 0.321 37 W C -2.450 174.089 176.519 0.034 0.000 0.991 37 W CA -2.068 55.288 57.345 0.018 0.000 1.448 37 W CB 1.872 31.346 29.460 0.023 0.000 1.239 37 W HN 0.299 nan 8.180 nan 0.000 0.399 38 P HA 0.047 nan 4.420 nan 0.000 0.271 38 P C -0.431 176.656 177.300 -0.355 0.000 1.233 38 P CA 0.409 63.346 63.100 -0.271 0.000 0.764 38 P CB 1.088 32.639 31.700 -0.248 0.000 0.825 39 A N 2.953 125.676 122.820 -0.162 0.000 3.056 39 A HA 0.337 4.657 4.320 0.000 0.000 0.328 39 A C 0.632 178.210 177.584 -0.010 0.000 1.233 39 A CA -0.419 51.556 52.037 -0.104 0.000 0.965 39 A CB -0.679 18.301 19.000 -0.034 0.000 1.123 39 A HN 0.459 nan 8.150 nan 0.000 0.502 40 T N -0.297 114.237 114.554 -0.033 0.000 2.923 40 T HA 0.098 4.448 4.350 0.000 0.000 0.304 40 T C -0.284 174.497 174.700 0.135 0.000 1.044 40 T CA 0.790 62.910 62.100 0.032 0.000 1.141 40 T CB -0.179 68.678 68.868 -0.018 0.000 1.023 40 T HN 0.701 nan 8.240 nan 0.000 0.533 41 F N 4.744 124.683 119.950 -0.018 0.000 2.542 41 F HA 0.538 5.065 4.527 0.000 0.000 0.323 41 F C 0.577 176.372 175.800 -0.007 0.000 1.411 41 F CA -0.935 57.061 58.000 -0.006 0.000 1.124 41 F CB 0.050 39.057 39.000 0.011 0.000 1.331 41 F HN 0.850 nan 8.300 nan 0.000 0.560 42 G N 2.011 110.713 108.800 -0.163 0.000 2.491 42 G HA2 0.348 4.308 3.960 0.000 0.000 0.242 42 G HA3 0.348 4.308 3.960 0.000 0.000 0.242 42 G C 0.298 175.028 174.900 -0.283 0.000 1.266 42 G CA -0.322 44.675 45.100 -0.171 0.000 0.844 42 G HN 0.532 nan 8.290 nan 0.000 0.571 43 L N 1.107 122.213 121.223 -0.195 0.000 3.260 43 L HA 0.469 4.809 4.340 0.000 0.000 0.171 43 L C 1.714 178.512 176.870 -0.120 0.000 1.315 43 L CA 0.374 55.099 54.840 -0.192 0.000 0.886 43 L CB -0.593 41.370 42.059 -0.159 0.000 1.431 43 L HN 0.616 nan 8.230 nan 0.000 0.583 44 A N -0.540 122.233 122.820 -0.079 0.000 3.791 44 A HA 0.188 4.508 4.320 0.000 0.000 0.159 44 A C 1.717 179.282 177.584 -0.031 0.000 1.359 44 A CA 0.376 52.380 52.037 -0.054 0.000 0.899 44 A CB -0.561 18.409 19.000 -0.049 0.000 1.642 44 A HN 0.552 nan 8.150 nan 0.000 0.612 45 C N -0.940 118.354 119.300 -0.010 0.000 2.397 45 C HA -0.276 4.184 4.460 0.000 0.000 0.274 45 C C 2.546 177.537 174.990 0.001 0.000 1.147 45 C CA 0.793 59.813 59.018 0.002 0.000 1.847 45 C CB -2.474 25.279 27.740 0.021 0.000 2.170 45 C HN 0.642 nan 8.230 nan 0.000 0.470 46 C N 1.287 120.589 119.300 0.003 0.000 2.440 46 C HA 0.091 4.551 4.460 0.000 0.000 0.278 46 C C 3.344 178.328 174.990 -0.009 0.000 1.295 46 C CA 1.126 60.146 59.018 0.004 0.000 1.738 46 C CB -1.575 26.173 27.740 0.015 0.000 1.987 46 C HN 0.758 nan 8.230 nan 0.000 0.492 47 A N 0.290 123.095 122.820 -0.026 0.000 1.986 47 A HA -0.151 4.169 4.320 0.000 0.000 0.220 47 A C 1.921 179.488 177.584 -0.027 0.000 1.171 47 A CA 1.677 53.692 52.037 -0.037 0.000 0.640 47 A CB -0.566 18.397 19.000 -0.062 0.000 0.811 47 A HN 0.665 nan 8.150 nan 0.000 0.451 48 I N -1.399 119.159 120.570 -0.020 0.000 2.584 48 I HA -0.098 4.072 4.170 0.000 0.000 0.255 48 I C 2.364 178.475 176.117 -0.010 0.000 1.145 48 I CA 1.314 62.605 61.300 -0.015 0.000 1.462 48 I CB -0.231 37.761 38.000 -0.012 0.000 1.102 48 I HN 0.303 nan 8.210 nan 0.000 0.433 49 E N 1.266 121.462 120.200 -0.006 0.000 2.216 49 E HA -0.157 4.193 4.350 0.000 0.000 0.192 49 E C 2.151 178.748 176.600 -0.004 0.000 0.988 49 E CA 1.036 57.434 56.400 -0.002 0.000 0.834 49 E CB -0.033 29.669 29.700 0.004 0.000 0.772 49 E HN 0.318 nan 8.360 nan 0.000 0.479 50 M N -0.752 118.843 119.600 -0.008 0.000 2.388 50 M HA 0.048 4.528 4.480 0.000 0.000 0.265 50 M C 1.278 177.568 176.300 -0.017 0.000 1.088 50 M CA 0.779 56.073 55.300 -0.011 0.000 1.134 50 M CB 0.148 32.740 32.600 -0.013 0.000 1.384 50 M HN 0.130 nan 8.290 nan 0.000 0.447 51 M N -0.212 119.377 119.600 -0.018 0.000 2.748 51 M HA -0.014 4.466 4.480 0.000 0.000 0.241 51 M C 1.171 177.464 176.300 -0.013 0.000 1.080 51 M CA 0.463 55.752 55.300 -0.018 0.000 1.068 51 M CB -0.219 32.370 32.600 -0.019 0.000 1.536 51 M HN 0.337 nan 8.290 nan 0.000 0.540 52 A N -0.813 122.001 122.820 -0.010 0.000 2.431 52 A HA 0.159 4.479 4.320 0.000 0.000 0.239 52 A C 1.784 179.365 177.584 -0.005 0.000 1.230 52 A CA 0.424 52.458 52.037 -0.006 0.000 0.928 52 A CB 0.032 19.030 19.000 -0.004 0.000 1.006 52 A HN 0.450 nan 8.150 nan 0.000 0.520 53 S N -2.580 113.115 115.700 -0.009 0.000 2.575 53 S HA 0.002 4.472 4.470 0.000 0.000 0.230 53 S C 1.423 176.015 174.600 -0.014 0.000 1.062 53 S CA 1.001 59.196 58.200 -0.008 0.000 0.913 53 S CB -0.350 62.846 63.200 -0.007 0.000 0.837 53 S HN 0.162 nan 8.310 nan 0.000 0.487 54 T N 2.278 116.819 114.554 -0.022 0.000 3.043 54 T HA 0.094 4.444 4.350 0.000 0.000 0.263 54 T C 1.007 175.698 174.700 -0.015 0.000 1.094 54 T CA 1.111 63.192 62.100 -0.031 0.000 1.127 54 T CB -0.339 68.498 68.868 -0.052 0.000 0.905 54 T HN 0.290 nan 8.240 nan 0.000 0.490 55 D N 1.361 121.756 120.400 -0.009 0.000 2.149 55 D HA 0.185 4.825 4.640 0.000 0.000 0.201 55 D C 1.003 177.305 176.300 0.004 0.000 0.972 55 D CA 0.599 54.598 54.000 -0.001 0.000 0.835 55 D CB 0.019 40.818 40.800 -0.002 0.000 0.966 55 D HN 0.429 nan 8.370 nan 0.000 0.476 75 A N 3.222 126.161 122.820 0.199 0.000 2.355 75 A HA 0.799 5.119 4.320 0.000 0.000 0.317 75 A C -1.198 176.474 177.584 0.145 0.000 1.094 75 A CA -0.498 51.688 52.037 0.248 0.000 0.764 75 A CB 0.850 19.944 19.000 0.158 0.000 1.230 75 A HN 0.640 nan 8.150 nan 0.000 0.448 76 D N 0.487 121.012 120.400 0.208 0.000 2.192 76 D HA 0.488 5.129 4.640 0.000 0.000 0.246 76 D C -0.398 176.065 176.300 0.272 0.000 1.042 76 D CA -0.600 53.535 54.000 0.226 0.000 0.847 76 D CB 1.386 42.399 40.800 0.355 0.000 1.186 76 D HN 0.916 nan 8.370 nan 0.000 0.461 77 V N 0.931 121.022 119.914 0.294 0.000 3.327 77 V HA -0.179 3.941 4.120 0.000 0.000 0.455 77 V C -0.169 175.998 176.094 0.121 0.000 0.681 77 V CA 0.464 62.922 62.300 0.264 0.000 1.970 77 V CB -1.759 30.188 31.823 0.205 0.000 2.431 77 V HN 0.926 nan 8.190 nan 0.000 0.494 78 M N 5.119 124.791 119.600 0.120 0.000 2.404 78 M HA 0.859 5.339 4.480 0.000 0.000 0.338 78 M C -0.652 175.697 176.300 0.082 0.000 1.150 78 M CA -0.201 55.148 55.300 0.081 0.000 1.016 78 M CB 2.003 34.649 32.600 0.076 0.000 1.672 78 M HN 0.339 nan 8.290 nan 0.000 0.448 79 I N 3.923 124.537 120.570 0.073 0.000 2.339 79 I HA 0.366 4.536 4.170 0.000 0.000 0.290 79 I C -0.837 175.354 176.117 0.123 0.000 0.994 79 I CA -1.117 60.224 61.300 0.069 0.000 1.191 79 I CB 1.815 39.834 38.000 0.032 0.000 1.343 79 I HN 0.568 nan 8.210 nan 0.000 0.458 80 V N 6.223 126.205 119.914 0.114 0.000 2.334 80 V HA 0.408 4.528 4.120 0.000 0.000 0.267 80 V C 0.543 176.700 176.094 0.105 0.000 1.040 80 V CA -0.454 61.947 62.300 0.167 0.000 0.866 80 V CB 0.991 32.901 31.823 0.145 0.000 1.019 80 V HN 0.827 nan 8.190 nan 0.000 0.468 81 A N 4.415 127.284 122.820 0.081 0.000 2.394 81 A HA 0.907 5.227 4.320 0.000 0.000 0.333 81 A C 0.531 178.125 177.584 0.017 0.000 1.397 81 A CA 0.294 52.354 52.037 0.039 0.000 0.884 81 A CB 0.336 19.346 19.000 0.017 0.000 1.147 81 A HN 1.563 nan 8.150 nan 0.000 0.505 82 G N 1.849 110.671 108.800 0.036 0.000 2.315 82 G HA2 0.191 4.151 3.960 0.000 0.000 0.296 82 G HA3 0.191 4.151 3.960 0.000 0.000 0.296 82 G C -0.848 174.075 174.900 0.038 0.000 1.289 82 G CA -1.037 44.079 45.100 0.026 0.000 0.996 82 G HN 1.131 nan 8.290 nan 0.000 0.487 83 R N 0.752 121.264 120.500 0.019 0.000 2.345 83 R HA 0.257 4.597 4.340 0.000 0.000 0.331 83 R C 0.062 176.349 176.300 -0.022 0.000 1.067 83 R CA -0.580 55.521 56.100 0.002 0.000 0.962 83 R CB 0.489 30.748 30.300 -0.069 0.000 0.987 83 R HN 0.543 nan 8.270 nan 0.000 0.451 84 L N 3.244 124.475 121.223 0.013 0.000 2.407 84 L HA 0.070 4.410 4.340 0.000 0.000 0.282 84 L C 0.238 177.098 176.870 -0.016 0.000 1.110 84 L CA 0.355 55.209 54.840 0.023 0.000 0.863 84 L CB 0.998 43.092 42.059 0.060 0.000 1.207 84 L HN 0.789 nan 8.230 nan 0.000 0.454 85 S N 4.168 119.843 115.700 -0.041 0.000 2.584 85 S HA 0.087 4.557 4.470 0.000 0.000 0.270 85 S C 1.239 175.811 174.600 -0.047 0.000 1.346 85 S CA -0.137 58.018 58.200 -0.074 0.000 1.018 85 S CB 0.884 64.032 63.200 -0.086 0.000 0.899 85 S HN 0.748 nan 8.310 nan 0.000 0.542 86 K N 1.652 122.010 120.400 -0.068 0.000 2.217 86 K HA -0.047 4.273 4.320 0.000 0.000 0.202 86 K C 2.043 178.630 176.600 -0.022 0.000 1.051 86 K CA 0.946 57.209 56.287 -0.040 0.000 0.952 86 K CB -0.085 32.387 32.500 -0.046 0.000 0.736 86 K HN 0.605 nan 8.250 nan 0.000 0.453 87 K N 0.897 121.279 120.400 -0.030 0.000 2.103 87 K HA -0.112 4.208 4.320 0.000 0.000 0.204 87 K C 2.012 178.614 176.600 0.004 0.000 1.052 87 K CA 1.036 57.316 56.287 -0.013 0.000 0.945 87 K CB 0.049 32.536 32.500 -0.021 0.000 0.722 87 K HN -0.051 nan 8.250 nan 0.000 0.443 88 M N 0.144 119.748 119.600 0.007 0.000 2.558 88 M HA 0.200 4.680 4.480 0.000 0.000 0.255 88 M C 1.509 177.854 176.300 0.074 0.000 1.113 88 M CA 0.839 56.165 55.300 0.044 0.000 1.097 88 M CB 0.198 32.818 32.600 0.033 0.000 1.426 88 M HN 0.177 nan 8.290 nan 0.000 0.488 89 A N 1.879 124.723 122.820 0.040 0.000 1.865 89 A HA -0.074 4.247 4.320 0.000 0.000 0.217 89 A C -0.204 177.393 177.584 0.021 0.000 1.191 89 A CA 1.787 53.842 52.037 0.029 0.000 0.623 89 A CB -2.320 16.682 19.000 0.004 0.000 0.826 89 A HN 0.528 nan 8.150 nan 0.000 0.444 90 P HA -0.089 nan 4.420 nan 0.000 0.220 90 P C 1.616 178.933 177.300 0.028 0.000 1.148 90 P CA 1.312 64.422 63.100 0.016 0.000 0.803 90 P CB -0.224 31.486 31.700 0.017 0.000 0.782 91 V N 0.463 120.408 119.914 0.053 0.000 2.261 91 V HA -0.228 3.892 4.120 0.000 0.000 0.246 91 V C 2.846 178.965 176.094 0.041 0.000 1.047 91 V CA 2.060 64.406 62.300 0.078 0.000 1.015 91 V CB -1.050 30.857 31.823 0.139 0.000 0.642 91 V HN 0.064 nan 8.190 nan 0.000 0.446 92 M N -0.472 119.141 119.600 0.021 0.000 2.202 92 M HA -0.234 4.246 4.480 0.000 0.000 0.262 92 M C 2.283 178.493 176.300 -0.151 0.000 1.063 92 M CA 1.844 56.991 55.300 -0.255 0.000 1.097 92 M CB -0.152 32.306 32.600 -0.237 0.000 1.382 92 M HN 0.223 nan 8.290 nan 0.000 0.413 93 R N 0.485 120.956 120.500 -0.049 0.000 2.082 93 R HA -0.128 4.212 4.340 0.000 0.000 0.234 93 R C 2.007 178.370 176.300 0.104 0.000 1.136 93 R CA 2.163 58.273 56.100 0.017 0.000 0.935 93 R CB -0.618 29.683 30.300 0.001 0.000 0.842 93 R HN 0.337 nan 8.270 nan 0.000 0.430 94 R N -0.682 119.850 120.500 0.052 0.000 2.097 94 R HA -0.121 4.219 4.340 0.000 0.000 0.236 94 R C 2.240 178.556 176.300 0.027 0.000 1.135 94 R CA 1.974 58.100 56.100 0.045 0.000 0.934 94 R CB -0.707 29.610 30.300 0.028 0.000 0.846 94 R HN 0.102 nan 8.270 nan 0.000 0.431 95 V N -0.330 119.578 119.914 -0.010 0.000 2.317 95 V HA -0.300 3.820 4.120 0.000 0.000 0.251 95 V C 1.819 177.892 176.094 -0.035 0.000 1.065 95 V CA 2.087 64.357 62.300 -0.050 0.000 1.049 95 V CB -0.569 31.159 31.823 -0.158 0.000 0.651 95 V HN 0.531 nan 8.190 nan 0.000 0.450 96 W N 0.987 122.172 121.300 -0.191 0.000 2.380 96 W HA -0.126 4.535 4.660 0.000 0.000 0.317 96 W C 2.412 178.864 176.519 -0.110 0.000 1.196 96 W CA 1.944 59.193 57.345 -0.160 0.000 1.307 96 W CB -0.301 29.057 29.460 -0.169 0.000 1.157 96 W HN 0.240 nan 8.180 nan 0.000 0.483 97 E N 0.083 120.301 120.200 0.031 0.000 2.026 97 E HA -0.309 4.041 4.350 0.000 0.000 0.206 97 E C 0.886 177.308 176.600 -0.296 0.000 1.028 97 E CA 1.706 57.988 56.400 -0.197 0.000 0.845 97 E CB -0.758 28.977 29.700 0.058 0.000 0.772 97 E HN 0.343 nan 8.360 nan 0.000 0.462 98 Q N 0.772 120.482 119.800 -0.151 0.000 2.442 98 Q HA 0.142 4.482 4.340 0.000 0.000 0.244 98 Q C -0.411 175.486 176.000 -0.172 0.000 1.302 98 Q CA 0.483 56.207 55.803 -0.132 0.000 0.889 98 Q CB -0.140 28.557 28.738 -0.068 0.000 1.578 98 Q HN 0.209 nan 8.270 nan 0.000 0.526 99 M N 2.369 121.830 119.600 -0.231 0.000 2.523 99 M HA 0.322 4.802 4.480 0.000 0.000 0.287 99 M C -2.564 173.601 176.300 -0.225 0.000 1.160 99 M CA -2.065 53.094 55.300 -0.234 0.000 0.902 99 M CB 2.181 34.561 32.600 -0.367 0.000 1.752 99 M HN 0.223 nan 8.290 nan 0.000 0.504 100 P HA -0.070 nan 4.420 nan 0.000 0.269 100 P C -0.654 176.527 177.300 -0.198 0.000 1.205 100 P CA 0.404 63.430 63.100 -0.124 0.000 0.780 100 P CB 0.580 32.246 31.700 -0.056 0.000 0.858 101 D N 0.329 120.626 120.400 -0.173 0.000 2.183 101 D HA 0.014 4.654 4.640 0.000 0.000 0.205 101 D C -1.333 174.799 176.300 -0.280 0.000 0.962 101 D CA 0.590 54.456 54.000 -0.223 0.000 0.849 101 D CB -0.942 39.762 40.800 -0.160 0.000 0.978 101 D HN 0.335 nan 8.370 nan 0.000 0.488 102 P HA 0.131 nan 4.420 nan 0.000 0.275 102 P C -0.810 176.096 177.300 -0.657 0.000 1.276 102 P CA 0.298 63.161 63.100 -0.396 0.000 0.782 102 P CB 0.487 32.126 31.700 -0.102 0.000 0.851 103 K N 1.928 121.669 120.400 -1.098 0.000 2.536 103 K HA 0.615 4.935 4.320 0.000 0.000 0.269 103 K C -1.537 174.482 176.600 -0.969 0.000 0.965 103 K CA -0.956 54.853 56.287 -0.797 0.000 0.860 103 K CB 2.078 34.343 32.500 -0.391 0.000 1.423 103 K HN 0.271 nan 8.250 nan 0.000 0.438 104 W N 1.073 122.392 121.300 0.032 0.000 3.022 104 W HA 0.429 5.089 4.660 0.000 0.000 0.335 104 W C -1.181 175.372 176.519 0.056 0.000 1.133 104 W CA -1.027 56.343 57.345 0.040 0.000 1.219 104 W CB 2.340 31.797 29.460 -0.004 0.000 1.409 104 W HN 0.177 nan 8.180 nan 0.000 0.507 105 V N 4.643 124.692 119.914 0.224 0.000 2.384 105 V HA 0.395 4.515 4.120 0.000 0.000 0.287 105 V C 0.143 176.256 176.094 0.031 0.000 1.020 105 V CA -0.660 61.711 62.300 0.118 0.000 0.850 105 V CB 1.632 33.481 31.823 0.043 0.000 0.987 105 V HN 0.328 nan 8.190 nan 0.000 0.436 106 I N 3.284 123.869 120.570 0.025 0.000 2.353 106 I HA 0.325 4.496 4.170 0.000 0.000 0.293 106 I C 0.397 176.493 176.117 -0.035 0.000 0.992 106 I CA -0.025 61.261 61.300 -0.024 0.000 1.268 106 I CB 1.830 39.828 38.000 -0.003 0.000 1.387 106 I HN 0.531 nan 8.210 nan 0.000 0.478 107 S N 7.766 123.418 115.700 -0.081 0.000 2.474 107 S HA 0.411 4.881 4.470 0.000 0.000 0.320 107 S C -0.373 174.259 174.600 0.054 0.000 1.067 107 S CA -0.668 57.517 58.200 -0.025 0.000 1.127 107 S CB 0.224 63.370 63.200 -0.089 0.000 0.971 107 S HN 0.531 nan 8.310 nan 0.000 0.472 108 M N 5.375 125.011 119.600 0.059 0.000 2.188 108 M HA 0.566 5.046 4.480 0.000 0.000 0.357 108 M C 0.496 176.839 176.300 0.072 0.000 1.204 108 M CA 0.748 56.086 55.300 0.063 0.000 1.095 108 M CB 0.215 32.842 32.600 0.046 0.000 1.604 108 M HN 0.868 nan 8.290 nan 0.000 0.464 109 G N 2.892 111.736 108.800 0.073 0.000 2.725 109 G HA2 -0.166 3.795 3.960 0.000 0.000 0.220 109 G HA3 -0.166 3.795 3.960 0.000 0.000 0.220 109 G C 0.052 174.997 174.900 0.074 0.000 1.357 109 G CA -0.190 44.950 45.100 0.065 0.000 0.866 109 G HN 1.180 nan 8.290 nan 0.000 0.548 110 A N -1.711 121.144 122.820 0.059 0.000 2.030 110 A HA 0.290 4.610 4.320 0.000 0.000 0.215 110 A C 2.502 180.127 177.584 0.068 0.000 1.164 110 A CA 2.406 54.473 52.037 0.050 0.000 0.697 110 A CB -0.414 18.598 19.000 0.020 0.000 0.827 110 A HN 1.396 nan 8.150 nan 0.000 0.457 111 C N -1.135 118.219 119.300 0.091 0.000 2.464 111 C HA 0.255 4.715 4.460 0.000 0.000 0.278 111 C C 3.107 178.156 174.990 0.099 0.000 1.375 111 C CA 0.726 59.815 59.018 0.118 0.000 1.761 111 C CB -0.811 27.014 27.740 0.142 0.000 1.944 111 C HN 0.691 nan 8.230 nan 0.000 0.509 112 A N 0.078 122.956 122.820 0.098 0.000 1.887 112 A HA -0.014 4.306 4.320 0.000 0.000 0.212 112 A C 2.226 179.894 177.584 0.140 0.000 1.198 112 A CA 1.550 53.648 52.037 0.102 0.000 0.628 112 A CB -0.731 18.327 19.000 0.095 0.000 0.847 112 A HN 0.461 nan 8.150 nan 0.000 0.449 113 S N -0.012 115.792 115.700 0.174 0.000 2.400 113 S HA -0.027 4.443 4.470 0.000 0.000 0.232 113 S C 1.134 175.812 174.600 0.129 0.000 1.025 113 S CA 1.213 59.578 58.200 0.275 0.000 0.993 113 S CB -0.320 63.019 63.200 0.232 0.000 0.808 113 S HN 0.927 nan 8.310 nan 0.000 0.478 114 S N -1.462 114.280 115.700 0.070 0.000 2.790 114 S HA 0.600 5.070 4.470 0.000 0.000 0.292 114 S C 0.937 175.568 174.600 0.053 0.000 1.197 114 S CA -0.267 57.954 58.200 0.035 0.000 0.851 114 S CB 0.799 63.990 63.200 -0.015 0.000 1.217 114 S HN 0.140 nan 8.310 nan 0.000 0.526 115 G N 0.132 108.960 108.800 0.046 0.000 2.653 115 G HA2 0.374 4.334 3.960 0.000 0.000 0.212 115 G HA3 0.374 4.334 3.960 0.000 0.000 0.212 115 G C 1.192 176.146 174.900 0.091 0.000 1.138 115 G CA 0.687 45.831 45.100 0.074 0.000 0.782 115 G HN 1.731 nan 8.290 nan 0.000 0.535 116 G N 0.749 109.577 108.800 0.046 0.000 2.596 116 G HA2 -0.383 3.577 3.960 0.000 0.000 0.295 116 G HA3 -0.383 3.577 3.960 0.000 0.000 0.295 116 G C 1.214 176.073 174.900 -0.068 0.000 1.240 116 G CA 1.301 46.403 45.100 0.005 0.000 0.985 116 G HN 1.090 nan 8.290 nan 0.000 0.555 117 M N -1.380 118.093 119.600 -0.211 0.000 2.561 117 M HA 0.592 5.072 4.480 0.000 0.000 0.238 117 M C 0.316 176.337 176.300 -0.465 0.000 1.131 117 M CA 0.941 56.028 55.300 -0.355 0.000 1.046 117 M CB 0.178 32.494 32.600 -0.473 0.000 1.532 117 M HN 0.147 nan 8.290 nan 0.000 0.497 118 F N 1.859 121.810 119.950 0.002 0.000 2.344 118 F HA 0.385 4.912 4.527 0.000 0.000 0.344 118 F C 0.187 175.991 175.800 0.007 0.000 1.140 118 F CA -1.204 56.797 58.000 0.002 0.000 1.256 118 F CB -0.199 38.794 39.000 -0.013 0.000 1.573 118 F HN 0.157 nan 8.300 nan 0.000 0.547 119 N N 3.531 122.311 118.700 0.133 0.000 2.868 119 N HA 0.139 4.879 4.740 0.000 0.000 0.252 119 N C -0.818 174.765 175.510 0.121 0.000 1.130 119 N CA 0.037 53.145 53.050 0.097 0.000 1.026 119 N CB -0.324 38.191 38.487 0.047 0.000 1.335 119 N HN 0.627 nan 8.380 nan 0.000 0.516 120 N N 0.077 118.864 118.700 0.145 0.000 3.439 120 N HA 0.139 4.879 4.740 0.000 0.000 0.313 120 N C 0.721 176.357 175.510 0.211 0.000 1.598 120 N CA -0.656 52.522 53.050 0.213 0.000 0.830 120 N CB 0.124 38.789 38.487 0.298 0.000 1.849 120 N HN -0.014 nan 8.380 nan 0.000 0.598 121 Y N -1.615 118.702 120.300 0.029 0.000 2.109 121 Y HA 0.310 4.860 4.550 0.000 0.000 0.285 121 Y C 2.316 178.223 175.900 0.011 0.000 1.131 121 Y CA 1.367 59.476 58.100 0.016 0.000 1.121 121 Y CB -1.577 36.889 38.460 0.010 0.000 0.987 121 Y HN 0.591 nan 8.280 nan 0.000 0.495 122 A N 1.199 123.400 122.820 -1.031 0.000 2.042 122 A HA -0.074 4.246 4.320 0.000 0.000 0.222 122 A C 1.046 178.438 177.584 -0.319 0.000 1.167 122 A CA 1.611 53.181 52.037 -0.778 0.000 0.649 122 A CB -1.212 17.246 19.000 -0.903 0.000 0.809 122 A HN 0.520 nan 8.150 nan 0.000 0.457 123 I N -0.093 120.362 120.570 -0.191 0.000 2.436 123 I HA 0.218 4.388 4.170 0.000 0.000 0.289 123 I C -0.641 175.462 176.117 -0.023 0.000 1.010 123 I CA -1.014 60.231 61.300 -0.092 0.000 1.098 123 I CB 2.273 40.237 38.000 -0.061 0.000 1.266 123 I HN -0.144 nan 8.210 nan 0.000 0.434 124 V N 6.582 126.486 119.914 -0.015 0.000 2.509 124 V HA -0.068 4.052 4.120 0.000 0.000 0.297 124 V C 0.501 176.609 176.094 0.024 0.000 1.014 124 V CA -0.124 62.179 62.300 0.005 0.000 1.127 124 V CB -0.065 31.760 31.823 0.004 0.000 0.925 124 V HN 0.628 nan 8.190 nan 0.000 0.480 125 Q N 5.183 124.999 119.800 0.026 0.000 2.553 125 Q HA 0.231 4.571 4.340 0.000 0.000 0.221 125 Q C 0.081 176.101 176.000 0.033 0.000 1.219 125 Q CA -0.028 55.795 55.803 0.034 0.000 0.955 125 Q CB -0.047 28.709 28.738 0.029 0.000 1.399 125 Q HN 0.795 nan 8.270 nan 0.000 0.551 126 N N 0.907 119.636 118.700 0.049 0.000 4.098 126 N HA -0.152 4.588 4.740 0.000 0.000 0.278 126 N C 0.231 175.776 175.510 0.058 0.000 2.166 126 N CA 0.134 53.229 53.050 0.075 0.000 2.665 126 N CB -0.465 38.065 38.487 0.072 0.000 0.415 126 N HN 0.209 nan 8.380 nan 0.000 0.545 127 V N 2.808 122.761 119.914 0.064 0.000 2.453 127 V HA -0.255 3.865 4.120 0.000 0.000 0.252 127 V C 2.069 178.140 176.094 -0.038 0.000 1.068 127 V CA 2.475 64.781 62.300 0.010 0.000 1.070 127 V CB -0.538 31.291 31.823 0.011 0.000 0.664 127 V HN 0.831 nan 8.190 nan 0.000 0.461 128 D N -0.027 120.378 120.400 0.009 0.000 2.271 128 D HA -0.177 4.463 4.640 0.000 0.000 0.207 128 D C 2.133 178.401 176.300 -0.053 0.000 0.983 128 D CA 1.421 55.408 54.000 -0.022 0.000 0.878 128 D CB -0.054 40.808 40.800 0.104 0.000 0.920 128 D HN 0.434 nan 8.370 nan 0.000 0.479 129 S N -1.164 114.518 115.700 -0.030 0.000 2.440 129 S HA -0.142 4.328 4.470 0.000 0.000 0.238 129 S C 1.863 176.413 174.600 -0.082 0.000 1.010 129 S CA 1.228 59.404 58.200 -0.041 0.000 0.972 129 S CB 0.059 63.248 63.200 -0.019 0.000 0.774 129 S HN 0.463 nan 8.310 nan 0.000 0.501 130 V N -2.014 117.823 119.914 -0.127 0.000 3.137 130 V HA 0.460 4.580 4.120 0.000 0.000 0.236 130 V C 0.452 176.336 176.094 -0.350 0.000 1.260 130 V CA 0.099 62.288 62.300 -0.185 0.000 1.244 130 V CB 0.049 31.787 31.823 -0.142 0.000 1.016 130 V HN 0.287 nan 8.190 nan 0.000 0.477 131 V N -1.897 117.768 119.914 -0.414 0.000 2.709 131 V HA 0.775 4.895 4.120 0.000 0.000 0.308 131 V C -3.229 172.567 176.094 -0.496 0.000 1.062 131 V CA -2.622 59.235 62.300 -0.738 0.000 0.901 131 V CB 1.539 32.741 31.823 -1.035 0.000 1.003 131 V HN 0.192 nan 8.190 nan 0.000 0.425 132 P HA 0.199 nan 4.420 nan 0.000 0.262 132 P C -0.320 176.876 177.300 -0.174 0.000 1.199 132 P CA 0.309 63.274 63.100 -0.226 0.000 0.763 132 P CB 0.658 32.280 31.700 -0.131 0.000 0.790 133 V N 3.828 123.634 119.914 -0.179 0.000 2.567 133 V HA 0.168 4.288 4.120 0.000 0.000 0.289 133 V C 1.053 177.035 176.094 -0.188 0.000 1.049 133 V CA 0.156 62.303 62.300 -0.255 0.000 0.969 133 V CB 1.575 33.057 31.823 -0.568 0.000 0.995 133 V HN 0.516 nan 8.190 nan 0.000 0.471 134 D N 1.343 121.669 120.400 -0.123 0.000 2.422 134 D HA 0.200 4.840 4.640 0.000 0.000 0.218 134 D C -0.221 176.040 176.300 -0.066 0.000 1.047 134 D CA 0.888 54.879 54.000 -0.015 0.000 0.885 134 D CB 1.621 42.521 40.800 0.166 0.000 1.035 134 D HN 0.340 nan 8.370 nan 0.000 0.502 135 V N 1.187 121.004 119.914 -0.160 0.000 2.817 135 V HA 0.255 4.375 4.120 0.000 0.000 0.303 135 V C -1.424 174.556 176.094 -0.191 0.000 1.151 135 V CA -0.890 61.341 62.300 -0.115 0.000 0.929 135 V CB 1.947 33.732 31.823 -0.062 0.000 1.030 135 V HN -0.063 nan 8.190 nan 0.000 0.427 136 Y N 2.605 122.914 120.300 0.014 0.000 2.342 136 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 136 Y C 0.118 176.032 175.900 0.023 0.000 1.067 136 Y CA -0.806 57.305 58.100 0.019 0.000 1.128 136 Y CB 2.110 40.581 38.460 0.017 0.000 1.200 136 Y HN 0.420 nan 8.280 nan 0.000 0.464 137 V N 6.692 126.713 119.914 0.179 0.000 2.380 137 V HA 0.497 4.617 4.120 0.000 0.000 0.286 137 V C -2.499 173.659 176.094 0.107 0.000 1.015 137 V CA -2.614 59.761 62.300 0.124 0.000 0.834 137 V CB 1.237 33.113 31.823 0.089 0.000 1.009 137 V HN 0.578 nan 8.190 nan 0.000 0.428 138 P HA 0.571 nan 4.420 nan 0.000 0.272 138 P C 0.057 177.386 177.300 0.048 0.000 1.223 138 P CA 0.607 63.744 63.100 0.061 0.000 0.784 138 P CB 1.411 33.139 31.700 0.045 0.000 0.923 139 G N -0.216 108.605 108.800 0.034 0.000 2.317 139 G HA2 0.188 4.148 3.960 0.000 0.000 0.445 139 G HA3 0.188 4.148 3.960 0.000 0.000 0.445 139 G C -1.677 173.237 174.900 0.024 0.000 1.486 139 G CA -0.388 44.726 45.100 0.025 0.000 0.991 139 G HN 0.733 nan 8.290 nan 0.000 0.660 140 C N 3.309 122.619 119.300 0.016 0.000 3.384 140 C HA 0.685 5.146 4.460 0.000 0.000 0.294 140 C C -1.813 173.187 174.990 0.016 0.000 1.062 140 C CA -0.885 58.144 59.018 0.018 0.000 1.325 140 C CB -0.599 27.145 27.740 0.007 0.000 1.793 140 C HN 0.893 nan 8.230 nan 0.000 0.563 141 P HA 0.480 nan 4.420 nan 0.000 0.282 141 P C -2.782 174.530 177.300 0.020 0.000 1.249 141 P CA -1.000 62.114 63.100 0.023 0.000 0.806 141 P CB 0.951 32.663 31.700 0.019 0.000 0.984 142 P HA 0.149 nan 4.420 nan 0.000 0.271 142 P C 0.229 177.541 177.300 0.020 0.000 1.216 142 P CA -0.146 62.970 63.100 0.026 0.000 0.776 142 P CB 0.861 32.585 31.700 0.040 0.000 0.881 143 R N 3.617 124.126 120.500 0.015 0.000 2.758 143 R HA -0.028 4.312 4.340 0.000 0.000 0.263 143 R C -1.257 175.050 176.300 0.013 0.000 1.010 143 R CA -0.696 55.409 56.100 0.009 0.000 1.114 143 R CB -0.269 30.031 30.300 0.001 0.000 0.985 143 R HN 0.338 nan 8.270 nan 0.000 0.439 144 P HA -0.184 nan 4.420 nan 0.000 0.216 144 P C 0.107 177.416 177.300 0.015 0.000 1.157 144 P CA 1.531 64.637 63.100 0.009 0.000 0.880 144 P CB 0.197 31.900 31.700 0.004 0.000 0.791 145 E N -0.768 119.439 120.200 0.012 0.000 2.347 145 E HA -0.032 4.318 4.350 0.000 0.000 0.196 145 E C 1.977 178.600 176.600 0.038 0.000 1.008 145 E CA 0.963 57.374 56.400 0.018 0.000 0.852 145 E CB -0.967 28.733 29.700 0.001 0.000 0.783 145 E HN 0.191 nan 8.360 nan 0.000 0.505 146 A N 1.351 124.194 122.820 0.038 0.000 1.845 146 A HA -0.136 4.184 4.320 0.000 0.000 0.215 146 A C 2.023 179.670 177.584 0.104 0.000 1.195 146 A CA 0.973 53.053 52.037 0.073 0.000 0.616 146 A CB -0.725 18.308 19.000 0.055 0.000 0.832 146 A HN 0.310 nan 8.150 nan 0.000 0.443 147 L N -0.673 120.587 121.223 0.062 0.000 2.351 147 L HA -0.186 4.155 4.340 0.000 0.000 0.220 147 L C 2.122 179.016 176.870 0.039 0.000 1.127 147 L CA 1.581 56.448 54.840 0.045 0.000 0.786 147 L CB -0.710 41.363 42.059 0.023 0.000 0.914 147 L HN 0.350 nan 8.230 nan 0.000 0.443 148 I N -1.355 119.249 120.570 0.057 0.000 2.233 148 I HA -0.298 3.872 4.170 0.000 0.000 0.243 148 I C 2.288 178.456 176.117 0.085 0.000 1.093 148 I CA 1.230 62.561 61.300 0.052 0.000 1.380 148 I CB -0.642 37.390 38.000 0.053 0.000 1.067 148 I HN 0.178 nan 8.210 nan 0.000 0.413 149 Y N 0.868 121.155 120.300 -0.021 0.000 2.274 149 Y HA -0.241 4.309 4.550 0.000 0.000 0.290 149 Y C 2.441 178.326 175.900 -0.025 0.000 1.145 149 Y CA 1.172 59.259 58.100 -0.022 0.000 1.203 149 Y CB -0.014 38.439 38.460 -0.011 0.000 0.984 149 Y HN 0.154 nan 8.280 nan 0.000 0.533 150 A N -0.343 122.492 122.820 0.025 0.000 1.902 150 A HA -0.203 4.117 4.320 0.000 0.000 0.217 150 A C 2.250 179.771 177.584 -0.104 0.000 1.181 150 A CA 2.228 54.237 52.037 -0.046 0.000 0.623 150 A CB -1.419 17.587 19.000 0.010 0.000 0.818 150 A HN 0.492 nan 8.150 nan 0.000 0.443 151 V N -3.296 116.568 119.914 -0.085 0.000 2.535 151 V HA -0.105 4.015 4.120 0.000 0.000 0.246 151 V C 2.201 178.199 176.094 -0.160 0.000 1.045 151 V CA 1.763 63.994 62.300 -0.114 0.000 1.058 151 V CB -0.794 30.978 31.823 -0.085 0.000 0.689 151 V HN 0.453 nan 8.190 nan 0.000 0.461 152 M N -0.220 119.293 119.600 -0.145 0.000 2.195 152 M HA -0.224 4.256 4.480 0.000 0.000 0.260 152 M C 2.338 178.487 176.300 -0.251 0.000 1.066 152 M CA 2.384 57.582 55.300 -0.171 0.000 1.089 152 M CB -0.304 32.231 32.600 -0.108 0.000 1.377 152 M HN 0.446 nan 8.290 nan 0.000 0.411 153 Q N 0.291 119.903 119.800 -0.314 0.000 2.062 153 Q HA -0.078 4.262 4.340 0.000 0.000 0.196 153 Q C 1.741 177.598 176.000 -0.238 0.000 0.967 153 Q CA 0.985 56.596 55.803 -0.319 0.000 0.832 153 Q CB -0.279 28.237 28.738 -0.370 0.000 0.899 153 Q HN 0.394 nan 8.270 nan 0.000 0.442 154 L N 0.596 121.687 121.223 -0.220 0.000 2.349 154 L HA -0.199 4.141 4.340 0.000 0.000 0.220 154 L C 1.680 178.353 176.870 -0.329 0.000 1.130 154 L CA 1.696 56.395 54.840 -0.235 0.000 0.791 154 L CB -0.313 41.617 42.059 -0.215 0.000 0.918 154 L HN 0.286 nan 8.230 nan 0.000 0.444 155 Q N -0.427 119.191 119.800 -0.304 0.000 1.984 155 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 155 Q C 2.037 177.850 176.000 -0.312 0.000 0.975 155 Q CA 1.615 57.216 55.803 -0.336 0.000 0.827 155 Q CB -0.145 28.415 28.738 -0.296 0.000 0.894 155 Q HN 0.472 nan 8.270 nan 0.000 0.438 156 K N 0.793 121.035 120.400 -0.262 0.000 2.442 156 K HA -0.172 4.148 4.320 0.000 0.000 0.200 156 K C 1.873 178.350 176.600 -0.206 0.000 1.045 156 K CA 0.888 57.041 56.287 -0.225 0.000 0.937 156 K CB 0.021 32.412 32.500 -0.182 0.000 0.757 156 K HN 0.043 nan 8.250 nan 0.000 0.474 157 K N 0.788 121.065 120.400 -0.205 0.000 2.168 157 K HA -0.037 4.283 4.320 0.000 0.000 0.201 157 K C 1.993 178.525 176.600 -0.112 0.000 1.049 157 K CA 0.943 57.142 56.287 -0.147 0.000 0.974 157 K CB 0.293 32.729 32.500 -0.106 0.000 0.792 157 K HN 0.127 nan 8.250 nan 0.000 0.463 158 V N -0.778 119.015 119.914 -0.202 0.000 2.970 158 V HA -0.036 4.085 4.120 0.000 0.000 0.260 158 V C 1.731 177.767 176.094 -0.097 0.000 1.100 158 V CA 1.053 63.273 62.300 -0.135 0.000 1.122 158 V CB -0.536 31.000 31.823 -0.478 0.000 0.721 158 V HN 0.182 nan 8.190 nan 0.000 0.483 159 R N 1.050 121.452 120.500 -0.164 0.000 2.280 159 R HA 0.191 4.531 4.340 0.000 0.000 0.207 159 R C 1.638 177.907 176.300 -0.051 0.000 1.043 159 R CA 0.690 56.722 56.100 -0.114 0.000 1.006 159 R CB -0.442 29.733 30.300 -0.208 0.000 0.885 159 R HN 0.797 nan 8.270 nan 0.000 0.467 160 G N 1.363 110.116 108.800 -0.078 0.000 2.272 160 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 160 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 160 G C 0.198 175.001 174.900 -0.162 0.000 1.067 160 G CA 0.465 45.511 45.100 -0.090 0.000 0.902 160 G HN 0.454 nan 8.290 nan 0.000 0.500 161 Q N -1.273 118.399 119.800 -0.213 0.000 2.118 161 Q HA 0.589 4.929 4.340 0.000 0.000 0.219 161 Q C 0.838 176.600 176.000 -0.396 0.000 0.794 161 Q CA 0.524 56.175 55.803 -0.253 0.000 1.035 161 Q CB 0.646 29.314 28.738 -0.116 0.000 1.177 161 Q HN 0.973 nan 8.270 nan 0.000 0.478 162 A N 0.332 122.891 122.820 -0.435 0.000 2.337 162 A HA 0.705 5.026 4.320 0.000 0.000 0.329 162 A C -1.510 175.812 177.584 -0.437 0.000 1.146 162 A CA -0.339 51.490 52.037 -0.347 0.000 0.800 162 A CB 0.516 19.411 19.000 -0.175 0.000 1.220 162 A HN 0.285 nan 8.150 nan 0.000 0.472 163 Y N 1.052 121.354 120.300 0.004 0.000 2.562 163 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 163 Y C 0.586 176.495 175.900 0.015 0.000 1.025 163 Y CA -0.999 57.109 58.100 0.012 0.000 1.082 163 Y CB 1.628 40.096 38.460 0.013 0.000 1.264 163 Y HN 0.866 nan 8.280 nan 0.000 0.478 164 N N -0.225 118.590 118.700 0.191 0.000 2.413 164 N HA 0.084 4.824 4.740 0.000 0.000 0.266 164 N C 0.377 175.944 175.510 0.095 0.000 1.238 164 N CA -0.428 52.691 53.050 0.115 0.000 0.972 164 N CB 0.538 39.078 38.487 0.088 0.000 1.210 164 N HN 0.601 nan 8.380 nan 0.000 0.547 165 E N -0.234 120.004 120.200 0.065 0.000 2.333 165 E HA -0.091 4.259 4.350 0.000 0.000 0.198 165 E C 0.873 177.492 176.600 0.031 0.000 1.007 165 E CA 0.636 57.062 56.400 0.045 0.000 0.845 165 E CB -0.047 29.674 29.700 0.035 0.000 0.766 165 E HN 0.560 nan 8.360 nan 0.000 0.507 166 R N -0.675 119.847 120.500 0.036 0.000 2.313 166 R HA 0.098 4.438 4.340 0.000 0.000 0.199 166 R C 1.294 177.604 176.300 0.016 0.000 0.958 166 R CA 0.563 56.678 56.100 0.024 0.000 1.047 166 R CB 0.272 30.589 30.300 0.029 0.000 0.955 166 R HN 0.108 nan 8.270 nan 0.000 0.481 167 G N 1.596 110.407 108.800 0.017 0.000 2.143 167 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 167 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 167 G C -0.201 174.689 174.900 -0.016 0.000 0.981 167 G CA 0.057 45.135 45.100 -0.036 0.000 0.665 167 G HN 0.427 nan 8.290 nan 0.000 0.528 168 E N -0.558 119.694 120.200 0.088 0.000 2.312 168 E HA 0.535 4.885 4.350 0.000 0.000 0.259 168 E C 0.538 177.369 176.600 0.385 0.000 1.122 168 E CA -0.891 55.600 56.400 0.152 0.000 0.922 168 E CB 1.006 30.770 29.700 0.106 0.000 1.109 168 E HN 0.295 nan 8.360 nan 0.000 0.442 169 R N 1.617 122.329 120.500 0.354 0.000 2.265 169 R HA 0.273 4.613 4.340 0.000 0.000 0.319 169 R C -0.904 175.434 176.300 0.065 0.000 1.006 169 R CA -0.430 55.831 56.100 0.267 0.000 0.880 169 R CB 0.380 30.819 30.300 0.231 0.000 1.077 169 R HN 0.444 nan 8.270 nan 0.000 0.454 170 L N 6.576 127.778 121.223 -0.035 0.000 2.349 170 L HA 0.371 4.712 4.340 0.000 0.000 0.275 170 L C -1.652 175.209 176.870 -0.014 0.000 1.115 170 L CA -2.123 52.711 54.840 -0.010 0.000 0.820 170 L CB 1.285 43.335 42.059 -0.015 0.000 1.135 170 L HN 0.547 nan 8.230 nan 0.000 0.445 171 P HA 0.085 nan 4.420 nan 0.000 0.267 171 P C -2.323 175.010 177.300 0.056 0.000 1.209 171 P CA -1.208 61.910 63.100 0.029 0.000 0.763 171 P CB 0.413 32.132 31.700 0.033 0.000 0.816 172 P HA -0.076 nan 4.420 nan 0.000 0.223 172 P C -0.023 177.470 177.300 0.322 0.000 1.144 172 P CA 1.198 64.396 63.100 0.163 0.000 0.783 172 P CB 0.284 32.077 31.700 0.156 0.000 0.771 173 V N -1.323 118.683 119.914 0.154 0.000 2.851 173 V HA 0.515 4.635 4.120 0.000 0.000 0.307 173 V C -0.310 175.770 176.094 -0.023 0.000 1.129 173 V CA -1.484 60.824 62.300 0.013 0.000 0.932 173 V CB 1.953 33.652 31.823 -0.207 0.000 1.024 173 V HN -0.104 nan 8.190 nan 0.000 0.426 174 A N 3.186 125.986 122.820 -0.034 0.000 2.655 174 A HA 0.796 5.116 4.320 0.000 0.000 0.297 174 A C 0.506 178.090 177.584 -0.000 0.000 1.461 174 A CA 0.871 52.904 52.037 -0.007 0.000 1.146 174 A CB -0.744 18.256 19.000 -0.000 0.000 1.108 174 A HN 2.061 nan 8.150 nan 0.000 0.550 175 A N 0.000 122.819 122.820 -0.001 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.044 52.037 0.012 0.000 0.836 175 A CB 0.000 19.005 19.000 0.009 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486