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 1yf9_1_C DATA FIRST_RESID 13 DATA SEQUENCE SNRRREMDYM RLCNSTRKVY PSDTVAEFWV EFKGPEGTPY EDGTWMLHVQ DATA SEQUENCE LPSDYPFKSP SIGFCNRILH PNVDERSGSV CLDVINQTWT PMYQLENIFD DATA SEQUENCE VFLPQLLRYP NPSDPLNVQA AHLLHADRVG FDALLREHVS THATPQKALE DATA SEQUENCE SIPEAYRPH 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.625 174.600 0.042 0.000 1.055 13 S CA 0.000 58.215 58.200 0.025 0.000 1.107 13 S CB 0.000 63.212 63.200 0.019 0.000 0.593 14 N N 1.160 119.889 118.700 0.049 0.000 2.521 14 N HA 0.228 5.263 4.740 0.491 0.000 0.236 14 N C 0.867 176.428 175.510 0.084 0.000 1.067 14 N CA -0.364 52.736 53.050 0.082 0.000 0.939 14 N CB 0.330 38.878 38.487 0.101 0.000 1.201 14 N HN 0.525 nan 8.380 nan 0.000 0.511 15 R N 2.056 122.607 120.500 0.086 0.000 2.148 15 R HA 0.048 4.683 4.340 0.491 0.000 0.227 15 R C 1.586 177.950 176.300 0.107 0.000 1.103 15 R CA 0.848 56.996 56.100 0.080 0.000 0.983 15 R CB 0.311 30.650 30.300 0.066 0.000 0.874 15 R HN 0.461 nan 8.270 nan 0.000 0.451 16 R N 0.334 120.923 120.500 0.148 0.000 2.073 16 R HA -0.062 4.572 4.340 0.491 0.000 0.229 16 R C 2.337 178.806 176.300 0.282 0.000 1.120 16 R CA 1.028 57.249 56.100 0.201 0.000 0.967 16 R CB -0.209 30.207 30.300 0.194 0.000 0.862 16 R HN 0.140 nan 8.270 nan 0.000 0.436 17 R N 1.397 122.058 120.500 0.268 0.000 2.083 17 R HA -0.188 4.446 4.340 0.491 0.000 0.237 17 R C 2.145 178.471 176.300 0.044 0.000 1.137 17 R CA 1.927 58.070 56.100 0.072 0.000 0.951 17 R CB -0.147 30.155 30.300 0.004 0.000 0.851 17 R HN 0.241 nan 8.270 nan 0.000 0.434 18 E N 0.353 120.590 120.200 0.062 0.000 2.038 18 E HA -0.291 4.353 4.350 0.491 0.000 0.195 18 E C 2.063 178.729 176.600 0.109 0.000 1.000 18 E CA 1.704 58.143 56.400 0.065 0.000 0.803 18 E CB -0.183 29.545 29.700 0.046 0.000 0.750 18 E HN 0.433 nan 8.360 nan 0.000 0.448 19 M N 0.763 120.423 119.600 0.100 0.000 2.073 19 M HA -0.220 4.555 4.480 0.491 0.000 0.258 19 M C 1.331 177.684 176.300 0.087 0.000 1.070 19 M CA 2.300 57.652 55.300 0.087 0.000 1.103 19 M CB -0.132 32.521 32.600 0.087 0.000 1.321 19 M HN 0.016 nan 8.290 nan 0.000 0.405 20 D N -0.748 119.730 120.400 0.130 0.000 2.144 20 D HA -0.161 4.773 4.640 0.491 0.000 0.200 20 D C 1.691 178.024 176.300 0.055 0.000 0.978 20 D CA 1.206 55.285 54.000 0.133 0.000 0.833 20 D CB -0.614 40.346 40.800 0.267 0.000 0.961 20 D HN 0.546 nan 8.370 nan 0.000 0.470 21 Y N 1.048 121.287 120.300 -0.102 0.000 2.097 21 Y HA -0.252 4.590 4.550 0.487 0.000 0.282 21 Y C 2.129 177.895 175.900 -0.224 0.000 1.152 21 Y CA 1.616 59.566 58.100 -0.250 0.000 1.136 21 Y CB -0.191 38.122 38.460 -0.244 0.000 0.975 21 Y HN -0.160 nan 8.280 nan 0.000 0.498 22 M N 0.242 119.783 119.600 -0.098 0.000 2.159 22 M HA -0.193 4.582 4.480 0.491 0.000 0.263 22 M C 2.166 178.351 176.300 -0.193 0.000 1.063 22 M CA 1.705 56.908 55.300 -0.161 0.000 1.110 22 M CB -1.088 31.512 32.600 0.000 0.000 1.374 22 M HN 0.328 nan 8.290 nan 0.000 0.411 23 R N -0.369 120.061 120.500 -0.116 0.000 2.092 23 R HA -0.112 4.523 4.340 0.491 0.000 0.231 23 R C 2.175 178.398 176.300 -0.128 0.000 1.119 23 R CA 0.895 56.943 56.100 -0.086 0.000 0.970 23 R CB -0.500 29.787 30.300 -0.022 0.000 0.864 23 R HN 0.178 nan 8.270 nan 0.000 0.440 24 L N 0.278 121.389 121.223 -0.186 0.000 2.046 24 L HA -0.191 4.444 4.340 0.491 0.000 0.208 24 L C 2.066 178.743 176.870 -0.323 0.000 1.077 24 L CA 1.645 56.353 54.840 -0.220 0.000 0.747 24 L CB -0.284 41.622 42.059 -0.255 0.000 0.896 24 L HN 0.229 nan 8.230 nan 0.000 0.432 25 C N -0.998 118.020 119.300 -0.470 0.000 2.457 25 C HA 0.018 4.772 4.460 0.491 0.000 0.278 25 C C 1.610 176.445 174.990 -0.258 0.000 1.309 25 C CA 0.050 58.804 59.018 -0.439 0.000 1.735 25 C CB -1.167 26.218 27.740 -0.592 0.000 1.992 25 C HN 0.503 nan 8.230 nan 0.000 0.493 26 N N 1.447 120.025 118.700 -0.204 0.000 3.303 26 N HA 0.122 5.157 4.740 0.491 0.000 0.304 26 N C -0.101 175.349 175.510 -0.101 0.000 1.302 26 N CA 0.184 53.158 53.050 -0.128 0.000 1.213 26 N CB -0.116 38.312 38.487 -0.098 0.000 1.481 26 N HN 0.739 nan 8.380 nan 0.000 0.546 27 S N -2.137 113.499 115.700 -0.107 0.000 2.757 27 S HA 0.259 5.024 4.470 0.491 0.000 0.285 27 S C 0.750 175.302 174.600 -0.080 0.000 1.196 27 S CA -0.281 57.871 58.200 -0.080 0.000 0.856 27 S CB 0.316 63.471 63.200 -0.074 0.000 1.212 27 S HN 0.137 nan 8.310 nan 0.000 0.516 28 T N -1.311 113.207 114.554 -0.060 0.000 3.107 28 T HA 0.293 4.937 4.350 0.491 0.000 0.249 28 T C 0.568 175.228 174.700 -0.065 0.000 1.096 28 T CA -0.276 61.792 62.100 -0.054 0.000 1.012 28 T CB -0.492 68.358 68.868 -0.031 0.000 0.977 28 T HN 0.609 nan 8.240 nan 0.000 0.527 29 R N 1.711 122.161 120.500 -0.083 0.000 2.679 29 R HA 0.271 4.905 4.340 0.491 0.000 0.268 29 R C -0.134 176.076 176.300 -0.150 0.000 1.044 29 R CA 0.028 56.066 56.100 -0.104 0.000 1.105 29 R CB 0.387 30.606 30.300 -0.136 0.000 0.989 29 R HN 0.302 nan 8.270 nan 0.000 0.447 30 K N 2.235 122.551 120.400 -0.139 0.000 2.250 30 K HA 0.211 4.826 4.320 0.491 0.000 0.280 30 K C -0.924 175.486 176.600 -0.316 0.000 1.098 30 K CA -0.241 55.903 56.287 -0.238 0.000 0.916 30 K CB 1.033 33.481 32.500 -0.087 0.000 1.209 30 K HN 0.213 nan 8.250 nan 0.000 0.461 31 V N 4.275 123.930 119.914 -0.432 0.000 2.448 31 V HA 0.290 4.704 4.120 0.491 0.000 0.295 31 V C -1.032 174.855 176.094 -0.344 0.000 1.025 31 V CA -0.971 61.169 62.300 -0.266 0.000 0.859 31 V CB 0.816 32.471 31.823 -0.279 0.000 0.988 31 V HN 0.521 nan 8.190 nan 0.000 0.431 32 Y N 6.362 126.804 120.300 0.237 0.000 2.356 32 Y HA 0.481 5.325 4.550 0.490 0.000 0.334 32 Y C -2.083 174.076 175.900 0.433 0.000 0.958 32 Y CA -2.910 55.364 58.100 0.291 0.000 1.196 32 Y CB 1.462 40.094 38.460 0.286 0.000 1.137 32 Y HN 0.441 nan 8.280 nan 0.000 0.485 33 P HA 0.122 nan 4.420 nan 0.000 0.274 33 P C -0.110 177.359 177.300 0.283 0.000 1.231 33 P CA -0.175 63.144 63.100 0.364 0.000 0.790 33 P CB 1.813 33.674 31.700 0.269 0.000 0.951 34 S N 0.738 116.462 115.700 0.041 0.000 2.448 34 S HA 0.242 5.007 4.470 0.491 0.000 0.271 34 S C 0.801 175.283 174.600 -0.196 0.000 1.145 34 S CA -0.216 57.655 58.200 -0.548 0.000 1.022 34 S CB -0.328 62.590 63.200 -0.470 0.000 1.202 34 S HN 0.298 nan 8.310 nan 0.000 0.479 35 D N 1.068 121.408 120.400 -0.100 0.000 2.355 35 D HA 0.184 5.119 4.640 0.491 0.000 0.218 35 D C 0.648 176.940 176.300 -0.014 0.000 1.004 35 D CA 0.881 54.926 54.000 0.075 0.000 0.880 35 D CB 0.053 40.955 40.800 0.171 0.000 0.911 35 D HN 0.733 nan 8.370 nan 0.000 0.528 36 T N -3.338 111.161 114.554 -0.092 0.000 2.883 36 T HA 0.326 4.971 4.350 0.491 0.000 0.296 36 T C 1.238 175.749 174.700 -0.316 0.000 1.117 36 T CA -0.631 61.375 62.100 -0.157 0.000 1.006 36 T CB 1.904 70.705 68.868 -0.113 0.000 1.191 36 T HN -0.185 nan 8.240 nan 0.000 0.508 37 V N -0.834 118.798 119.914 -0.470 0.000 3.078 37 V HA 0.226 4.640 4.120 0.491 0.000 0.265 37 V C 2.385 178.272 176.094 -0.346 0.000 1.122 37 V CA 1.448 63.243 62.300 -0.841 0.000 1.141 37 V CB -1.692 29.720 31.823 -0.685 0.000 0.735 37 V HN 1.035 nan 8.190 nan 0.000 0.498 38 A N 0.043 122.739 122.820 -0.207 0.000 2.169 38 A HA 0.206 4.821 4.320 0.491 0.000 0.212 38 A C 1.044 178.509 177.584 -0.198 0.000 1.153 38 A CA 0.834 52.778 52.037 -0.155 0.000 0.756 38 A CB -0.177 18.739 19.000 -0.139 0.000 0.813 38 A HN 0.761 nan 8.150 nan 0.000 0.471 39 E N -0.883 119.217 120.200 -0.167 0.000 2.321 39 E HA 0.548 5.192 4.350 0.491 0.000 0.281 39 E C -1.462 174.959 176.600 -0.298 0.000 0.910 39 E CA -0.734 55.433 56.400 -0.388 0.000 0.770 39 E CB 1.222 30.726 29.700 -0.328 0.000 1.225 39 E HN 0.351 nan 8.360 nan 0.000 0.417 40 F N 0.707 120.296 119.950 -0.602 0.000 2.807 40 F HA 0.648 5.465 4.527 0.483 0.000 0.316 40 F C -1.841 173.626 175.800 -0.554 0.000 1.162 40 F CA -1.204 56.524 58.000 -0.452 0.000 0.910 40 F CB 0.951 39.969 39.000 0.030 0.000 1.314 40 F HN 0.271 nan 8.300 nan 0.000 0.454 41 W N 1.629 123.158 121.300 0.382 0.000 2.632 41 W HA 0.732 5.691 4.660 0.498 0.000 0.328 41 W C -1.535 175.207 176.519 0.372 0.000 1.044 41 W CA -1.201 56.325 57.345 0.302 0.000 1.225 41 W CB 2.199 31.807 29.460 0.247 0.000 1.396 41 W HN 0.405 nan 8.180 nan 0.000 0.499 42 V N 1.673 121.830 119.914 0.405 0.000 2.588 42 V HA 0.159 4.573 4.120 0.491 0.000 0.304 42 V C 0.084 176.338 176.094 0.267 0.000 1.042 42 V CA -1.042 61.384 62.300 0.210 0.000 0.877 42 V CB 1.893 33.614 31.823 -0.170 0.000 0.996 42 V HN 0.486 nan 8.190 nan 0.000 0.425 43 E N 3.156 123.529 120.200 0.288 0.000 2.360 43 E HA 0.313 4.958 4.350 0.491 0.000 0.269 43 E C -1.695 175.091 176.600 0.311 0.000 1.022 43 E CA -0.196 56.389 56.400 0.308 0.000 0.887 43 E CB 0.820 30.687 29.700 0.279 0.000 0.990 43 E HN 0.506 nan 8.360 nan 0.000 0.426 44 F N 4.185 124.264 119.950 0.216 0.000 2.557 44 F HA 0.382 5.204 4.527 0.492 0.000 0.316 44 F C -1.149 174.858 175.800 0.346 0.000 1.141 44 F CA -0.959 57.194 58.000 0.256 0.000 0.922 44 F CB 1.163 40.321 39.000 0.263 0.000 1.194 44 F HN 0.188 nan 8.300 nan 0.000 0.443 45 K N 4.057 124.185 120.400 -0.454 0.000 2.159 45 K HA 0.470 5.085 4.320 0.491 0.000 0.266 45 K C 0.135 176.417 176.600 -0.531 0.000 0.975 45 K CA -0.642 55.471 56.287 -0.290 0.000 0.865 45 K CB 1.618 34.035 32.500 -0.139 0.000 1.087 45 K HN 0.880 nan 8.250 nan 0.000 0.446 46 G N 3.512 112.354 108.800 0.071 0.000 2.491 46 G HA2 0.136 4.391 3.960 0.491 0.000 0.238 46 G HA3 0.136 4.391 3.960 0.491 0.000 0.238 46 G C -2.195 172.765 174.900 0.099 0.000 1.277 46 G CA -0.648 44.597 45.100 0.242 0.000 0.851 46 G HN 0.281 nan 8.290 nan 0.000 0.573 47 P HA 0.133 nan 4.420 nan 0.000 0.276 47 P C -0.001 177.378 177.300 0.132 0.000 1.230 47 P CA -0.256 62.914 63.100 0.116 0.000 0.776 47 P CB 1.149 32.937 31.700 0.147 0.000 0.888 48 E N 1.347 121.602 120.200 0.091 0.000 2.413 48 E HA 0.234 4.878 4.350 0.491 0.000 0.263 48 E C 1.064 177.717 176.600 0.088 0.000 1.015 48 E CA 0.693 57.142 56.400 0.081 0.000 0.916 48 E CB -0.252 29.482 29.700 0.057 0.000 0.947 48 E HN 0.794 nan 8.360 nan 0.000 0.440 49 G N 2.705 111.552 108.800 0.079 0.000 2.141 49 G HA2 -0.258 3.996 3.960 0.491 0.000 0.242 49 G HA3 -0.258 3.996 3.960 0.491 0.000 0.242 49 G C 0.184 175.139 174.900 0.092 0.000 0.982 49 G CA 0.536 45.680 45.100 0.074 0.000 0.662 49 G HN 0.760 nan 8.290 nan 0.000 0.527 50 T N -3.485 111.140 114.554 0.118 0.000 2.907 50 T HA 0.771 5.415 4.350 0.491 0.000 0.290 50 T C -1.499 173.238 174.700 0.063 0.000 1.066 50 T CA -0.996 61.184 62.100 0.133 0.000 1.012 50 T CB 2.961 71.992 68.868 0.272 0.000 1.184 50 T HN -0.110 nan 8.240 nan 0.000 0.522 51 P HA -0.009 nan 4.420 nan 0.000 0.228 51 P C 0.435 177.623 177.300 -0.188 0.000 1.151 51 P CA 0.816 63.797 63.100 -0.198 0.000 0.770 51 P CB -0.284 31.178 31.700 -0.397 0.000 0.786 52 Y N 0.713 121.106 120.300 0.155 0.000 2.511 52 Y HA 0.004 4.850 4.550 0.492 0.000 0.279 52 Y C 2.418 178.488 175.900 0.284 0.000 1.157 52 Y CA 0.107 58.389 58.100 0.302 0.000 1.300 52 Y CB -0.808 37.820 38.460 0.279 0.000 1.052 52 Y HN 0.142 nan 8.280 nan 0.000 0.529 53 E N -0.106 120.254 120.200 0.266 0.000 2.160 53 E HA -0.214 4.430 4.350 0.491 0.000 0.195 53 E C 0.346 177.024 176.600 0.131 0.000 0.991 53 E CA 1.690 58.199 56.400 0.182 0.000 0.810 53 E CB -0.237 29.531 29.700 0.112 0.000 0.742 53 E HN 0.324 nan 8.360 nan 0.000 0.466 54 D N 1.197 121.659 120.400 0.103 0.000 2.325 54 D HA 0.140 5.074 4.640 0.491 0.000 0.225 54 D C 0.268 176.555 176.300 -0.021 0.000 1.096 54 D CA 0.408 54.428 54.000 0.034 0.000 0.844 54 D CB 0.442 41.246 40.800 0.008 0.000 0.925 54 D HN 0.232 nan 8.370 nan 0.000 0.513 55 G N -0.355 108.450 108.800 0.008 0.000 2.389 55 G HA2 0.471 4.726 3.960 0.491 0.000 0.317 55 G HA3 0.471 4.726 3.960 0.491 0.000 0.317 55 G C -0.295 174.383 174.900 -0.369 0.000 1.137 55 G CA -0.214 44.668 45.100 -0.363 0.000 0.870 55 G HN -0.106 nan 8.290 nan 0.000 0.496 56 T N 1.918 116.135 114.554 -0.561 0.000 2.824 56 T HA 0.494 5.139 4.350 0.491 0.000 0.282 56 T C -0.923 173.570 174.700 -0.345 0.000 0.993 56 T CA -0.292 61.670 62.100 -0.230 0.000 0.967 56 T CB 1.154 69.958 68.868 -0.107 0.000 0.960 56 T HN 0.488 nan 8.240 nan 0.000 0.441 57 W N 2.074 123.563 121.300 0.315 0.000 2.882 57 W HA 0.622 5.577 4.660 0.491 0.000 0.345 57 W C -0.426 176.271 176.519 0.296 0.000 1.125 57 W CA -1.036 56.532 57.345 0.372 0.000 1.167 57 W CB 2.112 31.946 29.460 0.624 0.000 1.431 57 W HN 0.392 nan 8.180 nan 0.000 0.543 58 M N 2.149 122.024 119.600 0.459 0.000 2.205 58 M HA 0.456 5.231 4.480 0.491 0.000 0.344 58 M C -1.164 175.328 176.300 0.319 0.000 1.085 58 M CA -0.310 55.200 55.300 0.349 0.000 1.001 58 M CB 0.729 33.472 32.600 0.238 0.000 1.626 58 M HN 0.190 nan 8.290 nan 0.000 0.442 59 L N 4.406 125.772 121.223 0.239 0.000 2.295 59 L HA 0.399 5.034 4.340 0.491 0.000 0.285 59 L C -0.074 176.887 176.870 0.151 0.000 1.035 59 L CA -0.577 54.296 54.840 0.055 0.000 0.806 59 L CB 1.085 43.093 42.059 -0.084 0.000 1.214 59 L HN 0.631 nan 8.230 nan 0.000 0.426 60 H N 3.803 122.847 119.070 -0.044 0.000 2.761 60 H HA 0.398 5.250 4.556 0.494 0.000 0.284 60 H C -1.257 173.818 175.328 -0.422 0.000 1.105 60 H CA -0.722 55.151 56.048 -0.292 0.000 1.352 60 H CB 1.018 30.738 29.762 -0.071 0.000 1.423 60 H HN 0.308 nan 8.280 nan 0.000 0.464 61 V N 6.249 125.709 119.914 -0.756 0.000 2.435 61 V HA 0.208 4.623 4.120 0.491 0.000 0.290 61 V C -0.369 175.067 176.094 -1.097 0.000 1.030 61 V CA -0.620 61.169 62.300 -0.851 0.000 0.881 61 V CB 1.671 32.987 31.823 -0.845 0.000 0.983 61 V HN 0.818 nan 8.190 nan 0.000 0.445 62 Q N 4.608 123.932 119.800 -0.793 0.000 2.337 62 Q HA 0.639 5.274 4.340 0.491 0.000 0.270 62 Q C -1.420 174.316 176.000 -0.440 0.000 1.043 62 Q CA -0.603 54.826 55.803 -0.625 0.000 0.794 62 Q CB 2.949 31.363 28.738 -0.539 0.000 1.281 62 Q HN 0.615 nan 8.270 nan 0.000 0.446 63 L N 4.537 125.551 121.223 -0.349 0.000 2.276 63 L HA 0.486 5.121 4.340 0.491 0.000 0.286 63 L C -2.105 174.660 176.870 -0.175 0.000 1.024 63 L CA -1.993 52.668 54.840 -0.299 0.000 0.826 63 L CB 0.854 42.679 42.059 -0.389 0.000 1.211 63 L HN 0.332 nan 8.230 nan 0.000 0.422 64 P HA 0.068 nan 4.420 nan 0.000 0.273 64 P C 0.655 177.975 177.300 0.032 0.000 1.250 64 P CA -0.415 62.662 63.100 -0.038 0.000 0.793 64 P CB 0.928 32.609 31.700 -0.031 0.000 1.011 65 S N -0.273 115.441 115.700 0.024 0.000 2.419 65 S HA -0.157 4.607 4.470 0.491 0.000 0.233 65 S C 0.944 175.605 174.600 0.102 0.000 1.016 65 S CA 1.289 59.517 58.200 0.047 0.000 0.974 65 S CB -1.044 62.169 63.200 0.022 0.000 0.786 65 S HN 0.584 nan 8.310 nan 0.000 0.492 66 D N -0.447 120.023 120.400 0.116 0.000 2.358 66 D HA 0.073 5.007 4.640 0.491 0.000 0.224 66 D C 0.114 176.571 176.300 0.261 0.000 1.123 66 D CA -0.740 53.365 54.000 0.175 0.000 0.833 66 D CB -1.065 39.810 40.800 0.124 0.000 0.946 66 D HN 0.542 nan 8.370 nan 0.000 0.505 67 Y N 2.722 123.076 120.300 0.089 0.000 2.702 67 Y HA 0.099 4.943 4.550 0.490 0.000 0.336 67 Y C -1.505 174.468 175.900 0.122 0.000 1.235 67 Y CA -1.133 57.014 58.100 0.079 0.000 1.492 67 Y CB 0.975 39.450 38.460 0.025 0.000 1.308 67 Y HN -0.109 nan 8.280 nan 0.000 0.589 68 P HA 0.054 nan 4.420 nan 0.000 0.266 68 P C 0.477 177.606 177.300 -0.284 0.000 1.381 68 P CA 0.418 63.031 63.100 -0.812 0.000 0.940 68 P CB -0.174 31.000 31.700 -0.877 0.000 1.435 69 F N 0.836 120.788 119.950 0.003 0.000 2.259 69 F HA 0.049 4.593 4.527 0.029 0.000 0.298 69 F C 1.541 177.379 175.800 0.063 0.000 1.088 69 F CA 0.973 59.001 58.000 0.047 0.000 1.358 69 F CB -0.236 38.774 39.000 0.016 0.000 1.040 69 F HN -0.149 nan 8.300 nan 0.000 0.505 70 K N 1.049 121.544 120.400 0.159 0.000 2.159 70 K HA 0.328 4.943 4.320 0.491 0.000 0.266 70 K C 0.188 176.663 176.600 -0.207 0.000 0.975 70 K CA -0.516 55.778 56.287 0.011 0.000 0.865 70 K CB 1.096 33.603 32.500 0.011 0.000 1.087 70 K HN 0.079 nan 8.250 nan 0.000 0.446 71 S N 3.844 119.267 115.700 -0.461 0.000 2.593 71 S HA 0.357 5.122 4.470 0.491 0.000 0.269 71 S C -2.287 171.873 174.600 -0.734 0.000 1.334 71 S CA -1.148 56.365 58.200 -1.146 0.000 1.015 71 S CB 0.604 63.246 63.200 -0.929 0.000 0.912 71 S HN 0.477 nan 8.310 nan 0.000 0.541 72 P HA 0.229 nan 4.420 nan 0.000 0.272 72 P C -0.451 176.577 177.300 -0.452 0.000 1.230 72 P CA -0.451 62.337 63.100 -0.520 0.000 0.788 72 P CB 0.532 31.934 31.700 -0.497 0.000 0.949 73 S N 1.014 116.489 115.700 -0.375 0.000 2.565 73 S HA 0.693 5.457 4.470 0.491 0.000 0.290 73 S C -0.331 174.066 174.600 -0.339 0.000 1.150 73 S CA -0.687 57.322 58.200 -0.319 0.000 1.058 73 S CB 0.471 63.508 63.200 -0.272 0.000 1.032 73 S HN 0.211 nan 8.310 nan 0.000 0.510 74 I N 1.784 122.200 120.570 -0.256 0.000 2.533 74 I HA 0.614 5.078 4.170 0.491 0.000 0.290 74 I C 0.302 176.327 176.117 -0.153 0.000 1.056 74 I CA -0.448 60.710 61.300 -0.237 0.000 1.057 74 I CB 1.313 39.190 38.000 -0.205 0.000 1.240 74 I HN 0.996 nan 8.210 nan 0.000 0.423 75 G N 4.997 113.717 108.800 -0.133 0.000 2.643 75 G HA2 0.633 4.888 3.960 0.491 0.000 0.305 75 G HA3 0.633 4.888 3.960 0.491 0.000 0.305 75 G C -1.421 173.490 174.900 0.019 0.000 1.387 75 G CA -0.375 44.737 45.100 0.020 0.000 0.982 75 G HN 0.216 nan 8.290 nan 0.000 0.501 76 F N 1.541 121.518 119.950 0.045 0.000 2.472 76 F HA 0.234 5.056 4.527 0.493 0.000 0.364 76 F C 1.720 177.634 175.800 0.188 0.000 1.090 76 F CA -0.406 57.657 58.000 0.104 0.000 1.188 76 F CB 0.957 39.954 39.000 -0.005 0.000 1.105 76 F HN 0.450 nan 8.300 nan 0.000 0.536 77 C N 1.821 121.350 119.300 0.382 0.000 2.500 77 C HA -0.060 4.695 4.460 0.491 0.000 0.279 77 C C 1.213 176.376 174.990 0.289 0.000 1.288 77 C CA 0.136 59.334 59.018 0.299 0.000 1.710 77 C CB -1.037 26.859 27.740 0.261 0.000 2.052 77 C HN 0.794 nan 8.230 nan 0.000 0.488 78 N N 1.438 120.363 118.700 0.375 0.000 2.493 78 N HA 0.170 5.204 4.740 0.491 0.000 0.275 78 N C -0.732 175.054 175.510 0.460 0.000 1.186 78 N CA -0.316 52.936 53.050 0.337 0.000 0.978 78 N CB 0.254 38.886 38.487 0.243 0.000 1.184 78 N HN 0.361 nan 8.380 nan 0.000 0.487 79 R N 0.117 120.813 120.500 0.326 0.000 2.585 79 R HA 0.205 4.840 4.340 0.491 0.000 0.275 79 R C -0.154 176.487 176.300 0.569 0.000 1.018 79 R CA 0.360 56.652 56.100 0.320 0.000 1.072 79 R CB 0.163 30.508 30.300 0.075 0.000 0.953 79 R HN 0.628 nan 8.270 nan 0.000 0.419 80 I N 3.270 124.037 120.570 0.329 0.000 2.722 80 I HA 0.275 4.740 4.170 0.491 0.000 0.295 80 I C -1.315 174.796 176.117 -0.009 0.000 1.161 80 I CA -0.925 60.477 61.300 0.170 0.000 1.032 80 I CB 1.702 39.350 38.000 -0.586 0.000 1.244 80 I HN 0.447 nan 8.210 nan 0.000 0.421 81 L N 7.041 128.241 121.223 -0.038 0.000 2.280 81 L HA 0.566 5.201 4.340 0.491 0.000 0.287 81 L C -0.715 176.239 176.870 0.141 0.000 1.023 81 L CA -0.449 54.357 54.840 -0.057 0.000 0.819 81 L CB 0.833 42.759 42.059 -0.221 0.000 1.212 81 L HN 0.523 nan 8.230 nan 0.000 0.420 82 H N 4.500 123.560 119.070 -0.016 0.000 3.123 82 H HA 0.190 5.041 4.556 0.492 0.000 0.346 82 H C -2.562 172.741 175.328 -0.041 0.000 1.138 82 H CA -1.178 54.865 56.048 -0.009 0.000 1.273 82 H CB 3.254 32.885 29.762 -0.218 0.000 1.926 82 H HN 0.183 nan 8.280 nan 0.000 0.524 83 P HA -0.071 nan 4.420 nan 0.000 0.217 83 P C 0.171 177.485 177.300 0.023 0.000 1.148 83 P CA 1.505 64.524 63.100 -0.135 0.000 0.828 83 P CB 0.277 31.815 31.700 -0.270 0.000 0.783 84 N N -1.609 117.233 118.700 0.236 0.000 2.268 84 N HA 0.128 5.163 4.740 0.491 0.000 0.204 84 N C -0.784 174.780 175.510 0.090 0.000 1.124 84 N CA -0.111 53.032 53.050 0.156 0.000 0.838 84 N CB 0.428 39.008 38.487 0.155 0.000 0.994 84 N HN -0.058 nan 8.380 nan 0.000 0.489 85 V N 0.580 120.542 119.914 0.080 0.000 2.531 85 V HA 0.147 4.562 4.120 0.491 0.000 0.301 85 V C -0.572 175.532 176.094 0.017 0.000 1.034 85 V CA -1.092 61.213 62.300 0.008 0.000 0.865 85 V CB 1.807 33.552 31.823 -0.130 0.000 0.995 85 V HN 0.066 nan 8.190 nan 0.000 0.424 86 D N 2.732 123.150 120.400 0.030 0.000 2.401 86 D HA 0.036 4.971 4.640 0.491 0.000 0.254 86 D C 1.175 177.495 176.300 0.034 0.000 1.192 86 D CA 0.405 54.423 54.000 0.030 0.000 0.885 86 D CB 0.999 41.820 40.800 0.036 0.000 1.147 86 D HN 0.733 nan 8.370 nan 0.000 0.478 87 E N 3.615 123.829 120.200 0.024 0.000 2.051 87 E HA -0.264 4.381 4.350 0.491 0.000 0.192 87 E C 1.815 178.443 176.600 0.046 0.000 0.991 87 E CA 0.801 57.217 56.400 0.027 0.000 0.799 87 E CB 0.168 29.877 29.700 0.016 0.000 0.748 87 E HN 0.535 nan 8.360 nan 0.000 0.449 88 R N 0.158 120.683 120.500 0.042 0.000 2.066 88 R HA -0.107 4.528 4.340 0.491 0.000 0.232 88 R C 2.451 178.790 176.300 0.065 0.000 1.131 88 R CA 1.981 58.110 56.100 0.048 0.000 0.955 88 R CB -0.232 30.091 30.300 0.038 0.000 0.851 88 R HN 0.222 nan 8.270 nan 0.000 0.432 89 S N -1.790 113.951 115.700 0.068 0.000 2.486 89 S HA 0.175 4.939 4.470 0.491 0.000 0.220 89 S C 1.435 176.106 174.600 0.119 0.000 1.011 89 S CA 0.478 58.728 58.200 0.084 0.000 0.921 89 S CB 0.672 63.913 63.200 0.069 0.000 0.785 89 S HN 0.648 nan 8.310 nan 0.000 0.517 90 G N 1.629 110.503 108.800 0.123 0.000 2.179 90 G HA2 -0.297 3.958 3.960 0.491 0.000 0.260 90 G HA3 -0.297 3.958 3.960 0.491 0.000 0.260 90 G C 0.219 175.230 174.900 0.185 0.000 0.977 90 G CA 0.341 45.551 45.100 0.184 0.000 0.641 90 G HN 1.521 nan 8.290 nan 0.000 0.533 91 S N -0.198 115.570 115.700 0.113 0.000 2.533 91 S HA 0.568 5.332 4.470 0.491 0.000 0.282 91 S C 0.431 175.074 174.600 0.072 0.000 1.304 91 S CA -0.137 58.108 58.200 0.075 0.000 1.063 91 S CB 2.096 65.318 63.200 0.036 0.000 0.881 91 S HN 1.041 nan 8.310 nan 0.000 0.493 92 V N 3.747 123.699 119.914 0.063 0.000 2.530 92 V HA 0.129 4.543 4.120 0.491 0.000 0.282 92 V C 1.138 177.252 176.094 0.034 0.000 1.048 92 V CA -0.995 61.343 62.300 0.063 0.000 0.997 92 V CB 0.645 32.519 31.823 0.084 0.000 0.987 92 V HN 1.201 nan 8.190 nan 0.000 0.477 93 C N 6.723 126.049 119.300 0.043 0.000 2.419 93 C HA -0.012 4.743 4.460 0.491 0.000 0.398 93 C C 1.970 176.968 174.990 0.015 0.000 1.498 93 C CA -0.339 58.697 59.018 0.030 0.000 1.494 93 C CB -1.200 26.565 27.740 0.042 0.000 2.485 93 C HN 0.823 nan 8.230 nan 0.000 0.608 94 L N 4.966 126.179 121.223 -0.017 0.000 2.083 94 L HA -0.056 4.578 4.340 0.491 0.000 0.209 94 L C 2.346 179.192 176.870 -0.040 0.000 1.083 94 L CA 1.916 56.726 54.840 -0.050 0.000 0.752 94 L CB -1.130 40.895 42.059 -0.056 0.000 0.899 94 L HN 0.743 nan 8.230 nan 0.000 0.433 95 D N -0.161 120.231 120.400 -0.013 0.000 2.144 95 D HA -0.130 4.805 4.640 0.491 0.000 0.199 95 D C 2.357 178.665 176.300 0.013 0.000 0.984 95 D CA 0.935 54.933 54.000 -0.004 0.000 0.834 95 D CB 0.095 40.898 40.800 0.006 0.000 0.955 95 D HN 0.176 nan 8.370 nan 0.000 0.465 96 V N 1.406 121.347 119.914 0.046 0.000 2.358 96 V HA -0.190 4.224 4.120 0.491 0.000 0.246 96 V C 2.574 178.729 176.094 0.101 0.000 1.047 96 V CA 0.970 63.340 62.300 0.116 0.000 1.035 96 V CB -0.316 31.610 31.823 0.171 0.000 0.658 96 V HN 0.142 nan 8.190 nan 0.000 0.452 97 I N 0.649 121.210 120.570 -0.015 0.000 2.208 97 I HA -0.237 4.227 4.170 0.491 0.000 0.245 97 I C 2.269 178.231 176.117 -0.258 0.000 1.097 97 I CA 1.481 62.580 61.300 -0.335 0.000 1.363 97 I CB -0.517 37.278 38.000 -0.342 0.000 1.051 97 I HN 0.344 nan 8.210 nan 0.000 0.413 98 N N 0.622 119.247 118.700 -0.124 0.000 2.381 98 N HA -0.169 4.866 4.740 0.491 0.000 0.182 98 N C 1.741 177.224 175.510 -0.045 0.000 1.025 98 N CA 0.933 53.945 53.050 -0.062 0.000 0.888 98 N CB -0.185 38.279 38.487 -0.039 0.000 0.965 98 N HN 0.524 nan 8.380 nan 0.000 0.438 99 Q N -0.604 119.173 119.800 -0.038 0.000 2.224 99 Q HA 0.005 4.640 4.340 0.491 0.000 0.203 99 Q C 1.213 177.184 176.000 -0.050 0.000 0.970 99 Q CA 1.092 56.885 55.803 -0.016 0.000 0.865 99 Q CB 0.160 28.916 28.738 0.029 0.000 0.922 99 Q HN 0.322 nan 8.270 nan 0.000 0.445 100 T N -0.688 113.786 114.554 -0.133 0.000 3.021 100 T HA -0.042 4.602 4.350 0.491 0.000 0.245 100 T C 0.127 174.567 174.700 -0.435 0.000 1.028 100 T CA -0.217 61.732 62.100 -0.251 0.000 1.139 100 T CB 0.043 68.709 68.868 -0.338 0.000 0.884 100 T HN 0.327 nan 8.240 nan 0.000 0.457 101 W N 4.649 125.592 121.300 -0.594 0.000 2.210 101 W HA 0.332 5.267 4.660 0.458 0.000 0.330 101 W C -0.076 176.270 176.519 -0.289 0.000 1.334 101 W CA 0.417 57.424 57.345 -0.564 0.000 1.227 101 W CB 0.312 29.497 29.460 -0.458 0.000 1.178 101 W HN 0.144 nan 8.180 nan 0.000 0.560 102 T N 2.443 116.486 114.554 -0.851 0.000 2.883 102 T HA 0.368 5.013 4.350 0.491 0.000 0.296 102 T C -2.225 171.988 174.700 -0.810 0.000 1.117 102 T CA -1.652 60.130 62.100 -0.530 0.000 1.006 102 T CB 2.270 70.960 68.868 -0.298 0.000 1.191 102 T HN 0.126 nan 8.240 nan 0.000 0.508 103 P HA 0.025 nan 4.420 nan 0.000 0.221 103 P C 1.093 178.088 177.300 -0.507 0.000 1.145 103 P CA 0.740 63.512 63.100 -0.547 0.000 0.795 103 P CB -0.015 31.341 31.700 -0.574 0.000 0.775 104 M N -3.160 116.191 119.600 -0.414 0.000 2.502 104 M HA 0.133 4.908 4.480 0.491 0.000 0.243 104 M C 0.333 176.417 176.300 -0.361 0.000 1.130 104 M CA -0.250 54.859 55.300 -0.317 0.000 1.055 104 M CB -0.525 31.948 32.600 -0.212 0.000 1.457 104 M HN -0.230 nan 8.290 nan 0.000 0.488 105 Y N 1.426 121.295 120.300 -0.719 0.000 2.497 105 Y HA 0.070 4.909 4.550 0.483 0.000 0.334 105 Y C 0.391 175.956 175.900 -0.559 0.000 1.199 105 Y CA 0.327 57.985 58.100 -0.737 0.000 1.425 105 Y CB 0.379 38.098 38.460 -1.236 0.000 1.291 105 Y HN 0.141 nan 8.280 nan 0.000 0.562 106 Q N 5.559 124.918 119.800 -0.735 0.000 2.279 106 Q HA 0.136 4.770 4.340 0.491 0.000 0.256 106 Q C 0.611 176.543 176.000 -0.114 0.000 0.937 106 Q CA -0.530 55.067 55.803 -0.343 0.000 0.933 106 Q CB 1.194 29.753 28.738 -0.300 0.000 1.189 106 Q HN 0.969 nan 8.270 nan 0.000 0.417 107 L N 4.715 126.057 121.223 0.199 0.000 2.081 107 L HA -0.210 4.424 4.340 0.491 0.000 0.212 107 L C 1.414 178.429 176.870 0.241 0.000 1.080 107 L CA 2.061 57.135 54.840 0.390 0.000 0.754 107 L CB -0.159 42.176 42.059 0.459 0.000 0.893 107 L HN 0.741 nan 8.230 nan 0.000 0.433 108 E N -0.220 120.108 120.200 0.213 0.000 2.160 108 E HA -0.186 4.458 4.350 0.491 0.000 0.195 108 E C 1.899 178.620 176.600 0.201 0.000 0.991 108 E CA 1.165 57.735 56.400 0.284 0.000 0.810 108 E CB -0.357 29.445 29.700 0.170 0.000 0.742 108 E HN 0.502 nan 8.360 nan 0.000 0.466 109 N N 0.173 118.903 118.700 0.050 0.000 2.453 109 N HA -0.089 4.946 4.740 0.491 0.000 0.183 109 N C 1.315 176.963 175.510 0.230 0.000 1.041 109 N CA 0.488 53.572 53.050 0.058 0.000 0.900 109 N CB 0.003 38.342 38.487 -0.248 0.000 0.961 109 N HN 0.173 nan 8.380 nan 0.000 0.443 110 I N 0.220 120.873 120.570 0.137 0.000 2.226 110 I HA -0.223 4.241 4.170 0.491 0.000 0.245 110 I C 1.497 177.534 176.117 -0.134 0.000 1.100 110 I CA 1.237 62.504 61.300 -0.055 0.000 1.374 110 I CB -0.965 36.721 38.000 -0.523 0.000 1.057 110 I HN -0.006 nan 8.210 nan 0.000 0.413 111 F N 0.740 120.853 119.950 0.273 0.000 2.387 111 F HA -0.009 4.811 4.527 0.489 0.000 0.294 111 F C 2.165 178.159 175.800 0.323 0.000 1.093 111 F CA 0.480 58.651 58.000 0.285 0.000 1.420 111 F CB -0.761 38.398 39.000 0.266 0.000 1.086 111 F HN 0.047 nan 8.300 nan 0.000 0.531 112 D N -0.451 120.171 120.400 0.370 0.000 2.271 112 D HA 0.028 4.963 4.640 0.491 0.000 0.206 112 D C 2.087 178.522 176.300 0.225 0.000 0.967 112 D CA 0.955 55.118 54.000 0.271 0.000 0.867 112 D CB 0.277 41.194 40.800 0.194 0.000 0.960 112 D HN 0.154 nan 8.370 nan 0.000 0.509 113 V N -0.462 119.591 119.914 0.232 0.000 3.278 113 V HA 0.035 4.450 4.120 0.491 0.000 0.215 113 V C 1.616 177.848 176.094 0.229 0.000 1.287 113 V CA -0.151 62.275 62.300 0.210 0.000 1.302 113 V CB -0.397 31.541 31.823 0.192 0.000 1.228 113 V HN -0.013 nan 8.190 nan 0.000 0.523 114 F N 1.419 121.451 119.950 0.136 0.000 2.069 114 F HA -0.164 4.662 4.527 0.498 0.000 0.298 114 F C 1.955 177.774 175.800 0.031 0.000 1.113 114 F CA 2.127 60.173 58.000 0.077 0.000 1.214 114 F CB -0.365 38.657 39.000 0.036 0.000 0.978 114 F HN 0.018 nan 8.300 nan 0.000 0.474 115 L N 0.097 121.199 121.223 -0.201 0.000 2.027 115 L HA -0.124 4.510 4.340 0.491 0.000 0.206 115 L C -0.409 176.419 176.870 -0.071 0.000 1.074 115 L CA 1.290 55.913 54.840 -0.363 0.000 0.745 115 L CB -2.045 39.744 42.059 -0.450 0.000 0.898 115 L HN 0.127 nan 8.230 nan 0.000 0.433 116 P HA -0.188 nan 4.420 nan 0.000 0.215 116 P C 1.512 178.867 177.300 0.090 0.000 1.153 116 P CA 1.175 64.413 63.100 0.231 0.000 0.853 116 P CB -0.013 31.824 31.700 0.227 0.000 0.788 117 Q N -0.951 118.872 119.800 0.038 0.000 2.084 117 Q HA -0.143 4.491 4.340 0.491 0.000 0.202 117 Q C 2.164 178.154 176.000 -0.015 0.000 0.978 117 Q CA 1.111 56.933 55.803 0.032 0.000 0.844 117 Q CB -1.333 27.432 28.738 0.044 0.000 0.898 117 Q HN 0.221 nan 8.270 nan 0.000 0.426 118 L N 0.329 121.437 121.223 -0.192 0.000 2.042 118 L HA -0.170 4.464 4.340 0.491 0.000 0.210 118 L C 1.965 178.796 176.870 -0.064 0.000 1.076 118 L CA 1.419 56.114 54.840 -0.240 0.000 0.749 118 L CB -0.576 41.113 42.059 -0.617 0.000 0.893 118 L HN 0.130 nan 8.230 nan 0.000 0.432 119 L N -0.888 120.252 121.223 -0.139 0.000 2.291 119 L HA -0.051 4.584 4.340 0.491 0.000 0.214 119 L C 2.580 179.584 176.870 0.224 0.000 1.120 119 L CA 1.218 56.004 54.840 -0.091 0.000 0.799 119 L CB -0.675 41.167 42.059 -0.362 0.000 0.925 119 L HN 0.202 nan 8.230 nan 0.000 0.446 120 R N -1.901 118.719 120.500 0.201 0.000 2.092 120 R HA -0.065 4.569 4.340 0.491 0.000 0.231 120 R C -0.279 176.231 176.300 0.350 0.000 1.119 120 R CA 0.990 57.242 56.100 0.253 0.000 0.970 120 R CB 0.056 30.469 30.300 0.187 0.000 0.864 120 R HN 0.164 nan 8.270 nan 0.000 0.440 121 Y N -0.433 119.954 120.300 0.146 0.000 2.474 121 Y HA 0.214 5.059 4.550 0.490 0.000 0.326 121 Y C -2.552 173.421 175.900 0.121 0.000 1.160 121 Y CA -2.769 55.405 58.100 0.123 0.000 1.056 121 Y CB 1.735 40.243 38.460 0.081 0.000 1.330 121 Y HN -0.137 nan 8.280 nan 0.000 0.447 122 P HA 0.012 nan 4.420 nan 0.000 0.270 122 P C -0.674 176.649 177.300 0.039 0.000 1.223 122 P CA 0.030 63.071 63.100 -0.098 0.000 0.785 122 P CB 0.776 32.253 31.700 -0.371 0.000 0.923 123 N N 2.295 121.042 118.700 0.077 0.000 2.530 123 N HA 0.075 5.109 4.740 0.491 0.000 0.273 123 N C -1.488 174.053 175.510 0.053 0.000 1.173 123 N CA -1.680 51.422 53.050 0.086 0.000 0.967 123 N CB 0.629 39.170 38.487 0.091 0.000 1.109 123 N HN 0.223 nan 8.380 nan 0.000 0.453 124 P HA -0.033 nan 4.420 nan 0.000 0.247 124 P C 0.409 177.719 177.300 0.017 0.000 1.225 124 P CA 0.136 63.258 63.100 0.037 0.000 0.768 124 P CB 0.028 31.759 31.700 0.051 0.000 1.020 125 S N 0.990 116.705 115.700 0.025 0.000 2.558 125 S HA -0.022 4.743 4.470 0.491 0.000 0.287 125 S C 0.245 174.846 174.600 0.002 0.000 1.321 125 S CA -0.223 57.988 58.200 0.018 0.000 1.048 125 S CB -0.405 62.814 63.200 0.031 0.000 0.844 125 S HN 0.036 nan 8.310 nan 0.000 0.512 126 D N 4.890 125.289 120.400 -0.002 0.000 2.581 126 D HA 0.096 5.031 4.640 0.491 0.000 0.238 126 D C -1.860 174.434 176.300 -0.010 0.000 1.145 126 D CA -0.425 53.569 54.000 -0.011 0.000 0.866 126 D CB 0.237 41.032 40.800 -0.008 0.000 1.151 126 D HN 0.388 nan 8.370 nan 0.000 0.500 127 P HA 0.063 nan 4.420 nan 0.000 0.271 127 P C 0.819 178.113 177.300 -0.010 0.000 1.218 127 P CA -0.329 62.757 63.100 -0.022 0.000 0.780 127 P CB 1.108 32.779 31.700 -0.050 0.000 0.901 128 L N 0.694 121.918 121.223 0.001 0.000 2.270 128 L HA 0.040 4.675 4.340 0.491 0.000 0.210 128 L C 1.223 178.093 176.870 0.001 0.000 1.104 128 L CA 0.959 55.803 54.840 0.006 0.000 0.804 128 L CB -0.384 41.685 42.059 0.017 0.000 0.937 128 L HN 0.430 nan 8.230 nan 0.000 0.450 129 N N -0.055 118.641 118.700 -0.006 0.000 2.707 129 N HA 0.123 5.157 4.740 0.491 0.000 0.235 129 N C 0.526 176.014 175.510 -0.037 0.000 1.028 129 N CA -0.080 52.961 53.050 -0.015 0.000 0.906 129 N CB 1.463 39.947 38.487 -0.006 0.000 1.131 129 N HN -0.201 nan 8.380 nan 0.000 0.509 130 V N 3.030 122.927 119.914 -0.030 0.000 2.626 130 V HA -0.202 4.212 4.120 0.491 0.000 0.252 130 V C 2.133 178.206 176.094 -0.035 0.000 1.067 130 V CA 1.589 63.870 62.300 -0.032 0.000 1.081 130 V CB -0.385 31.428 31.823 -0.017 0.000 0.686 130 V HN 0.625 nan 8.190 nan 0.000 0.468 131 Q N 0.298 120.075 119.800 -0.039 0.000 2.050 131 Q HA -0.148 4.486 4.340 0.491 0.000 0.202 131 Q C 2.487 178.422 176.000 -0.109 0.000 0.980 131 Q CA 1.796 57.571 55.803 -0.046 0.000 0.840 131 Q CB -0.438 28.284 28.738 -0.026 0.000 0.898 131 Q HN 0.655 nan 8.270 nan 0.000 0.424 132 A N 1.173 123.915 122.820 -0.130 0.000 1.933 132 A HA -0.121 4.493 4.320 0.491 0.000 0.218 132 A C 2.303 179.577 177.584 -0.517 0.000 1.175 132 A CA 1.585 53.442 52.037 -0.300 0.000 0.628 132 A CB -0.775 18.196 19.000 -0.049 0.000 0.814 132 A HN 0.397 nan 8.150 nan 0.000 0.444 133 A N -1.627 121.025 122.820 -0.281 0.000 1.933 133 A HA -0.201 4.413 4.320 0.491 0.000 0.218 133 A C 2.163 179.613 177.584 -0.223 0.000 1.175 133 A CA 1.714 53.597 52.037 -0.257 0.000 0.628 133 A CB -0.829 18.075 19.000 -0.160 0.000 0.814 133 A HN 0.685 nan 8.150 nan 0.000 0.444 134 H N -0.183 118.754 119.070 -0.222 0.000 2.395 134 H HA 0.077 4.927 4.556 0.491 0.000 0.299 134 H C 1.919 177.135 175.328 -0.186 0.000 1.070 134 H CA 1.523 57.478 56.048 -0.154 0.000 1.356 134 H CB -0.091 29.606 29.762 -0.108 0.000 1.401 134 H HN 0.418 nan 8.280 nan 0.000 0.524 135 L N 0.075 121.195 121.223 -0.173 0.000 2.093 135 L HA -0.185 4.450 4.340 0.491 0.000 0.208 135 L C 2.698 179.345 176.870 -0.372 0.000 1.085 135 L CA 0.603 55.290 54.840 -0.255 0.000 0.755 135 L CB -0.336 41.497 42.059 -0.377 0.000 0.904 135 L HN 0.191 nan 8.230 nan 0.000 0.435 136 L N -0.564 120.247 121.223 -0.687 0.000 2.046 136 L HA -0.272 4.362 4.340 0.491 0.000 0.208 136 L C 2.468 179.269 176.870 -0.116 0.000 1.077 136 L CA 1.961 56.555 54.840 -0.410 0.000 0.747 136 L CB -0.520 41.261 42.059 -0.462 0.000 0.896 136 L HN 0.247 nan 8.230 nan 0.000 0.432 137 H N -1.444 117.502 119.070 -0.206 0.000 2.512 137 H HA 0.190 5.040 4.556 0.491 0.000 0.279 137 H C 1.977 177.235 175.328 -0.118 0.000 0.999 137 H CA 0.972 56.934 56.048 -0.143 0.000 1.283 137 H CB 0.260 29.900 29.762 -0.202 0.000 1.421 137 H HN 0.433 nan 8.280 nan 0.000 0.554 138 A N -0.688 122.117 122.820 -0.024 0.000 1.903 138 A HA 0.026 4.641 4.320 0.491 0.000 0.213 138 A C 0.389 177.971 177.584 -0.004 0.000 1.185 138 A CA 1.242 53.289 52.037 0.016 0.000 0.628 138 A CB 0.423 19.496 19.000 0.121 0.000 0.830 138 A HN 0.428 nan 8.150 nan 0.000 0.446 139 D N -1.771 118.634 120.400 0.008 0.000 2.445 139 D HA 0.165 5.099 4.640 0.491 0.000 0.236 139 D C 0.733 177.081 176.300 0.080 0.000 1.315 139 D CA -0.437 53.584 54.000 0.035 0.000 0.924 139 D CB 0.413 41.246 40.800 0.055 0.000 1.447 139 D HN 0.043 nan 8.370 nan 0.000 0.532 140 R N 1.632 122.172 120.500 0.067 0.000 2.091 140 R HA -0.074 4.560 4.340 0.491 0.000 0.238 140 R C 1.419 177.803 176.300 0.140 0.000 1.136 140 R CA 1.236 57.415 56.100 0.131 0.000 0.959 140 R CB -0.185 30.175 30.300 0.100 0.000 0.856 140 R HN 0.323 nan 8.270 nan 0.000 0.437 141 V N -0.167 119.796 119.914 0.082 0.000 2.295 141 V HA -0.183 4.231 4.120 0.491 0.000 0.246 141 V C 2.462 178.590 176.094 0.057 0.000 1.049 141 V CA 2.083 64.416 62.300 0.055 0.000 1.024 141 V CB -1.007 30.837 31.823 0.035 0.000 0.648 141 V HN 0.549 nan 8.190 nan 0.000 0.447 142 G N -1.184 107.663 108.800 0.077 0.000 2.408 142 G HA2 -0.280 3.975 3.960 0.491 0.000 0.217 142 G HA3 -0.280 3.975 3.960 0.491 0.000 0.217 142 G C 1.530 176.501 174.900 0.119 0.000 1.150 142 G CA 0.802 45.950 45.100 0.081 0.000 0.776 142 G HN 0.459 nan 8.290 nan 0.000 0.542 143 F N 2.126 122.071 119.950 -0.008 0.000 2.146 143 F HA -0.005 4.816 4.527 0.490 0.000 0.298 143 F C 2.105 177.881 175.800 -0.041 0.000 1.096 143 F CA 1.420 59.406 58.000 -0.022 0.000 1.275 143 F CB -0.210 38.774 39.000 -0.026 0.000 1.008 143 F HN 0.072 nan 8.300 nan 0.000 0.480 144 D N 0.400 120.721 120.400 -0.132 0.000 2.123 144 D HA -0.162 4.772 4.640 0.491 0.000 0.196 144 D C 2.381 178.558 176.300 -0.205 0.000 0.992 144 D CA 1.527 55.387 54.000 -0.233 0.000 0.833 144 D CB -0.641 40.110 40.800 -0.082 0.000 0.954 144 D HN 0.368 nan 8.370 nan 0.000 0.455 145 A N 0.667 123.423 122.820 -0.105 0.000 1.898 145 A HA -0.102 4.513 4.320 0.491 0.000 0.216 145 A C 2.272 179.805 177.584 -0.085 0.000 1.181 145 A CA 0.890 52.884 52.037 -0.072 0.000 0.620 145 A CB -0.801 18.185 19.000 -0.024 0.000 0.819 145 A HN 0.302 nan 8.150 nan 0.000 0.442 146 L N -0.428 120.736 121.223 -0.098 0.000 2.046 146 L HA -0.162 4.473 4.340 0.491 0.000 0.208 146 L C 2.400 179.188 176.870 -0.136 0.000 1.077 146 L CA 1.411 56.206 54.840 -0.075 0.000 0.747 146 L CB -0.236 41.813 42.059 -0.017 0.000 0.896 146 L HN 0.426 nan 8.230 nan 0.000 0.432 147 L N -0.618 120.394 121.223 -0.352 0.000 2.017 147 L HA -0.230 4.405 4.340 0.491 0.000 0.208 147 L C 2.861 179.640 176.870 -0.151 0.000 1.073 147 L CA 1.385 56.006 54.840 -0.365 0.000 0.745 147 L CB -0.588 41.045 42.059 -0.710 0.000 0.894 147 L HN 0.253 nan 8.230 nan 0.000 0.432 148 R N -0.218 120.192 120.500 -0.150 0.000 2.091 148 R HA -0.221 4.413 4.340 0.491 0.000 0.238 148 R C 2.236 178.530 176.300 -0.009 0.000 1.136 148 R CA 1.607 57.666 56.100 -0.068 0.000 0.959 148 R CB -0.260 30.000 30.300 -0.066 0.000 0.856 148 R HN 0.262 nan 8.270 nan 0.000 0.437 149 E N 0.230 120.429 120.200 -0.000 0.000 2.051 149 E HA -0.221 4.423 4.350 0.491 0.000 0.192 149 E C 1.785 178.423 176.600 0.063 0.000 0.991 149 E CA 1.705 58.117 56.400 0.020 0.000 0.799 149 E CB -0.240 29.476 29.700 0.025 0.000 0.748 149 E HN 0.416 nan 8.360 nan 0.000 0.449 150 H N -0.852 118.240 119.070 0.036 0.000 2.352 150 H HA -0.062 4.789 4.556 0.490 0.000 0.299 150 H C 1.897 177.330 175.328 0.175 0.000 1.097 150 H CA 2.012 58.148 56.048 0.147 0.000 1.311 150 H CB -0.064 29.784 29.762 0.143 0.000 1.377 150 H HN 0.092 nan 8.280 nan 0.000 0.504 151 V N 0.259 120.319 119.914 0.243 0.000 2.343 151 V HA -0.261 4.154 4.120 0.491 0.000 0.247 151 V C 2.655 178.745 176.094 -0.008 0.000 1.051 151 V CA 1.865 64.278 62.300 0.189 0.000 1.036 151 V CB -0.673 31.290 31.823 0.233 0.000 0.654 151 V HN 0.740 nan 8.190 nan 0.000 0.451 152 S N 0.267 115.950 115.700 -0.028 0.000 2.423 152 S HA -0.193 4.571 4.470 0.491 0.000 0.231 152 S C 2.004 176.521 174.600 -0.138 0.000 1.014 152 S CA 1.806 59.960 58.200 -0.077 0.000 0.965 152 S CB -0.535 62.631 63.200 -0.056 0.000 0.785 152 S HN 0.754 nan 8.310 nan 0.000 0.495 153 T N -1.069 113.364 114.554 -0.203 0.000 3.010 153 T HA 0.152 4.796 4.350 0.491 0.000 0.252 153 T C 1.449 175.864 174.700 -0.475 0.000 1.047 153 T CA 0.697 62.577 62.100 -0.366 0.000 1.140 153 T CB -0.611 67.966 68.868 -0.485 0.000 0.885 153 T HN 0.617 nan 8.240 nan 0.000 0.464 154 H N 0.615 119.563 119.070 -0.203 0.000 2.592 154 H HA 0.664 5.515 4.556 0.491 0.000 0.265 154 H C 1.332 176.553 175.328 -0.177 0.000 0.955 154 H CA 0.376 56.317 56.048 -0.179 0.000 1.175 154 H CB 0.467 30.080 29.762 -0.249 0.000 1.433 154 H HN 0.500 nan 8.280 nan 0.000 0.537 155 A N 1.241 123.946 122.820 -0.192 0.000 2.985 155 A HA 0.223 4.837 4.320 0.491 0.000 0.303 155 A C 0.450 177.792 177.584 -0.404 0.000 1.048 155 A CA -0.541 51.181 52.037 -0.524 0.000 1.016 155 A CB -0.768 17.602 19.000 -1.049 0.000 1.118 155 A HN 0.281 nan 8.150 nan 0.000 0.529 156 T N -2.853 111.558 114.554 -0.238 0.000 2.882 156 T HA 0.400 5.044 4.350 0.491 0.000 0.287 156 T C -1.814 172.798 174.700 -0.147 0.000 1.014 156 T CA -1.495 60.503 62.100 -0.170 0.000 1.049 156 T CB 0.968 69.762 68.868 -0.123 0.000 1.001 156 T HN 0.024 nan 8.240 nan 0.000 0.525 157 P HA -0.129 nan 4.420 nan 0.000 0.218 157 P C 1.683 178.950 177.300 -0.056 0.000 1.148 157 P CA 0.819 63.881 63.100 -0.064 0.000 0.822 157 P CB 0.073 31.750 31.700 -0.039 0.000 0.784 158 Q N 0.328 120.091 119.800 -0.063 0.000 2.046 158 Q HA -0.163 4.471 4.340 0.491 0.000 0.200 158 Q C 1.911 177.876 176.000 -0.060 0.000 0.975 158 Q CA 1.478 57.246 55.803 -0.058 0.000 0.836 158 Q CB -0.223 28.482 28.738 -0.055 0.000 0.896 158 Q HN 0.203 nan 8.270 nan 0.000 0.428 159 K N -0.038 120.323 120.400 -0.064 0.000 2.147 159 K HA -0.106 4.508 4.320 0.491 0.000 0.205 159 K C 2.041 178.624 176.600 -0.029 0.000 1.049 159 K CA 0.958 57.219 56.287 -0.043 0.000 0.936 159 K CB -0.086 32.391 32.500 -0.039 0.000 0.722 159 K HN 0.215 nan 8.250 nan 0.000 0.446 160 A N 1.350 124.145 122.820 -0.042 0.000 1.873 160 A HA -0.148 4.467 4.320 0.491 0.000 0.215 160 A C 2.083 179.642 177.584 -0.041 0.000 1.186 160 A CA 1.054 53.092 52.037 0.002 0.000 0.616 160 A CB -0.476 18.535 19.000 0.019 0.000 0.823 160 A HN 0.146 nan 8.150 nan 0.000 0.442 161 L N 0.386 121.558 121.223 -0.084 0.000 2.046 161 L HA -0.140 4.495 4.340 0.491 0.000 0.208 161 L C 2.252 179.018 176.870 -0.174 0.000 1.077 161 L CA 2.066 56.807 54.840 -0.166 0.000 0.747 161 L CB -0.643 41.336 42.059 -0.133 0.000 0.896 161 L HN 0.498 nan 8.230 nan 0.000 0.432 162 E N -1.254 118.878 120.200 -0.112 0.000 2.338 162 E HA -0.134 4.510 4.350 0.491 0.000 0.197 162 E C 1.944 178.481 176.600 -0.105 0.000 1.007 162 E CA 1.067 57.405 56.400 -0.103 0.000 0.849 162 E CB -0.136 29.525 29.700 -0.065 0.000 0.774 162 E HN 0.630 nan 8.360 nan 0.000 0.506 163 S N 0.451 116.099 115.700 -0.088 0.000 2.603 163 S HA 0.053 4.818 4.470 0.491 0.000 0.220 163 S C 0.948 175.450 174.600 -0.162 0.000 0.967 163 S CA -0.216 57.948 58.200 -0.061 0.000 0.920 163 S CB -0.316 62.906 63.200 0.037 0.000 0.773 163 S HN 0.054 nan 8.310 nan 0.000 0.529 164 I N 3.013 123.403 120.570 -0.301 0.000 2.496 164 I HA 0.252 4.716 4.170 0.491 0.000 0.285 164 I C -2.374 173.461 176.117 -0.471 0.000 1.080 164 I CA -2.480 58.461 61.300 -0.598 0.000 1.404 164 I CB 0.433 38.038 38.000 -0.660 0.000 1.403 164 I HN -0.031 nan 8.210 nan 0.000 0.539 165 P HA -0.073 nan 4.420 nan 0.000 0.264 165 P C 0.648 177.787 177.300 -0.268 0.000 1.183 165 P CA 0.202 63.135 63.100 -0.278 0.000 0.763 165 P CB 0.523 32.129 31.700 -0.156 0.000 0.807 166 E N 3.138 123.221 120.200 -0.195 0.000 2.147 166 E HA -0.298 4.346 4.350 0.491 0.000 0.199 166 E C 1.705 178.165 176.600 -0.233 0.000 1.005 166 E CA 1.555 57.845 56.400 -0.183 0.000 0.810 166 E CB -0.234 29.386 29.700 -0.133 0.000 0.736 166 E HN 0.523 nan 8.360 nan 0.000 0.460 167 A N -0.292 122.329 122.820 -0.331 0.000 2.019 167 A HA -0.154 4.460 4.320 0.491 0.000 0.219 167 A C 1.073 178.249 177.584 -0.680 0.000 1.164 167 A CA 1.221 52.931 52.037 -0.545 0.000 0.644 167 A CB -0.303 18.241 19.000 -0.761 0.000 0.805 167 A HN 0.402 nan 8.150 nan 0.000 0.449 168 Y N -1.589 118.628 120.300 -0.139 0.000 2.500 168 Y HA 0.326 5.172 4.550 0.494 0.000 0.246 168 Y C 0.855 176.652 175.900 -0.171 0.000 1.146 168 Y CA -0.702 57.327 58.100 -0.117 0.000 1.230 168 Y CB 0.158 38.542 38.460 -0.128 0.000 1.214 168 Y HN 0.125 nan 8.280 nan 0.000 0.526 169 R N 3.055 123.473 120.500 -0.138 0.000 2.298 169 R HA 0.225 4.859 4.340 0.491 0.000 0.310 169 R C -2.495 173.760 176.300 -0.075 0.000 1.068 169 R CA -1.683 54.314 56.100 -0.171 0.000 0.957 169 R CB 0.325 30.503 30.300 -0.203 0.000 1.003 169 R HN -0.052 nan 8.270 nan 0.000 0.454 170 P HA 0.044 nan 4.420 nan 0.000 0.263 170 P C -0.411 176.880 177.300 -0.014 0.000 1.195 170 P CA 0.579 63.693 63.100 0.023 0.000 0.762 170 P CB 0.375 32.123 31.700 0.081 0.000 0.799 171 H N 0.000 119.067 119.070 -0.005 0.000 2.539 171 H HA 0.000 4.850 4.556 0.491 0.000 0.296 171 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 171 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 171 H HN 0.000 nan 8.280 nan 0.000 0.496