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 1i1f_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 3.277 123.839 120.570 -0.014 0.000 2.919 1 I HA -0.127 4.043 4.170 0.000 0.000 0.303 1 I C 0.041 176.204 176.117 0.076 0.000 1.221 1 I CA 1.254 62.548 61.300 -0.011 0.000 1.444 1 I CB 0.374 38.308 38.000 -0.110 0.000 1.331 1 I HN 0.652 nan 8.210 nan 0.000 0.572 2 Q N 7.200 127.066 119.800 0.109 0.000 2.589 2 Q HA 0.390 4.731 4.340 0.000 0.000 0.245 2 Q C -1.216 174.900 176.000 0.194 0.000 0.931 2 Q CA -0.622 55.294 55.803 0.189 0.000 0.730 2 Q CB 1.770 30.594 28.738 0.144 0.000 1.315 2 Q HN 0.556 nan 8.270 nan 0.000 0.469 3 R N 0.739 121.394 120.500 0.258 0.000 2.460 3 R HA 0.440 4.780 4.340 0.000 0.000 0.303 3 R C -0.023 176.391 176.300 0.191 0.000 0.968 3 R CA -0.535 55.682 56.100 0.194 0.000 0.889 3 R CB 1.840 32.239 30.300 0.165 0.000 1.123 3 R HN 0.263 nan 8.270 nan 0.000 0.455 4 T N 3.061 117.687 114.554 0.119 0.000 2.889 4 T HA 0.338 4.688 4.350 0.000 0.000 0.291 4 T C -2.207 172.511 174.700 0.031 0.000 0.995 4 T CA -2.113 60.017 62.100 0.051 0.000 1.092 4 T CB 0.815 69.720 68.868 0.063 0.000 0.954 4 T HN 0.312 nan 8.240 nan 0.000 0.506 5 P HA 0.264 nan 4.420 nan 0.000 0.276 5 P C -0.779 176.519 177.300 -0.002 0.000 1.235 5 P CA -0.318 62.763 63.100 -0.031 0.000 0.772 5 P CB 0.446 31.957 31.700 -0.314 0.000 0.871 6 K N 2.980 123.407 120.400 0.044 0.000 2.218 6 K HA 0.487 4.807 4.320 0.000 0.000 0.276 6 K C 0.016 176.625 176.600 0.016 0.000 1.022 6 K CA -0.452 55.855 56.287 0.032 0.000 0.946 6 K CB 0.610 33.137 32.500 0.044 0.000 1.000 6 K HN 0.443 nan 8.250 nan 0.000 0.468 7 I N 2.635 123.228 120.570 0.039 0.000 2.439 7 I HA 0.172 4.342 4.170 0.000 0.000 0.285 7 I C -0.582 175.615 176.117 0.134 0.000 1.021 7 I CA -0.542 60.795 61.300 0.062 0.000 1.091 7 I CB 1.749 39.767 38.000 0.030 0.000 1.242 7 I HN 0.390 nan 8.210 nan 0.000 0.439 8 Q N 5.396 125.335 119.800 0.233 0.000 2.331 8 Q HA 0.618 4.958 4.340 0.000 0.000 0.267 8 Q C -1.271 175.009 176.000 0.468 0.000 1.006 8 Q CA -0.817 55.181 55.803 0.325 0.000 0.818 8 Q CB 3.368 32.291 28.738 0.309 0.000 1.276 8 Q HN 0.447 nan 8.270 nan 0.000 0.450 9 V N 3.771 123.943 119.914 0.429 0.000 2.378 9 V HA 0.591 4.711 4.120 0.000 0.000 0.288 9 V C -0.959 175.497 176.094 0.604 0.000 1.016 9 V CA -0.793 61.747 62.300 0.399 0.000 0.840 9 V CB 0.011 32.015 31.823 0.302 0.000 0.994 9 V HN 0.722 nan 8.190 nan 0.000 0.431 10 Y N 1.676 122.108 120.300 0.220 0.000 2.689 10 Y HA 0.813 5.363 4.550 0.000 0.000 0.333 10 Y C -0.322 175.613 175.900 0.058 0.000 1.208 10 Y CA -1.352 56.927 58.100 0.297 0.000 1.055 10 Y CB 1.101 39.691 38.460 0.217 0.000 1.304 10 Y HN 0.581 nan 8.280 nan 0.000 0.455 11 S N 0.924 116.814 115.700 0.317 0.000 2.608 11 S HA 0.430 4.900 4.470 0.000 0.000 0.291 11 S C 0.742 175.459 174.600 0.196 0.000 1.146 11 S CA -0.480 57.807 58.200 0.144 0.000 1.043 11 S CB 2.054 65.481 63.200 0.378 0.000 1.037 11 S HN 1.072 nan 8.310 nan 0.000 0.520 12 R N 1.011 121.578 120.500 0.110 0.000 2.115 12 R HA -0.012 4.328 4.340 0.000 0.000 0.230 12 R C 0.108 176.309 176.300 -0.165 0.000 1.111 12 R CA 1.045 57.125 56.100 -0.034 0.000 0.976 12 R CB -0.125 30.096 30.300 -0.132 0.000 0.870 12 R HN 0.814 nan 8.270 nan 0.000 0.445 13 H N -0.399 118.770 119.070 0.165 0.000 2.797 13 H HA 0.341 4.897 4.556 0.000 0.000 0.372 13 H C -2.449 172.985 175.328 0.177 0.000 1.168 13 H CA -2.655 53.476 56.048 0.138 0.000 1.163 13 H CB 1.527 31.352 29.762 0.105 0.000 1.778 13 H HN -0.011 nan 8.280 nan 0.000 0.551 14 P HA -0.034 nan 4.420 nan 0.000 0.263 14 P C -0.570 176.876 177.300 0.242 0.000 1.175 14 P CA 0.160 63.397 63.100 0.228 0.000 0.761 14 P CB 0.338 32.132 31.700 0.156 0.000 0.794 15 A N 3.460 126.453 122.820 0.287 0.000 2.450 15 A HA 0.246 4.566 4.320 0.000 0.000 0.255 15 A C 0.055 177.732 177.584 0.155 0.000 1.096 15 A CA 0.041 52.253 52.037 0.293 0.000 0.778 15 A CB -0.136 19.172 19.000 0.514 0.000 1.031 15 A HN 0.557 nan 8.150 nan 0.000 0.494 16 E N 2.435 122.690 120.200 0.092 0.000 2.283 16 E HA 0.143 4.494 4.350 0.000 0.000 0.258 16 E C -1.150 175.458 176.600 0.014 0.000 0.893 16 E CA -0.943 55.484 56.400 0.045 0.000 0.798 16 E CB 1.148 30.863 29.700 0.025 0.000 1.242 16 E HN 0.710 nan 8.360 nan 0.000 0.414 17 N N 1.619 120.335 118.700 0.027 0.000 2.359 17 N HA 0.016 4.756 4.740 0.000 0.000 0.261 17 N C 1.047 176.549 175.510 -0.013 0.000 1.267 17 N CA 1.564 54.622 53.050 0.012 0.000 0.864 17 N CB 1.112 39.617 38.487 0.030 0.000 1.063 17 N HN 0.944 nan 8.380 nan 0.000 0.474 18 G N 1.905 110.683 108.800 -0.037 0.000 2.345 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 18 G C -0.259 174.604 174.900 -0.062 0.000 1.058 18 G CA -0.286 44.789 45.100 -0.041 0.000 0.632 18 G HN 0.546 nan 8.290 nan 0.000 0.508 19 K N 2.118 122.476 120.400 -0.070 0.000 2.234 19 K HA 0.532 4.852 4.320 0.000 0.000 0.282 19 K C 0.659 177.181 176.600 -0.130 0.000 1.039 19 K CA 0.278 56.517 56.287 -0.080 0.000 0.928 19 K CB 1.775 34.241 32.500 -0.057 0.000 1.039 19 K HN 0.616 nan 8.250 nan 0.000 0.470 20 S N 2.845 118.474 115.700 -0.118 0.000 2.572 20 S HA 0.170 4.640 4.470 0.000 0.000 0.279 20 S C 0.064 174.613 174.600 -0.085 0.000 1.341 20 S CA -0.378 57.737 58.200 -0.141 0.000 1.043 20 S CB 0.728 63.870 63.200 -0.097 0.000 0.887 20 S HN 0.708 nan 8.310 nan 0.000 0.516 21 N N -0.292 118.366 118.700 -0.070 0.000 3.439 21 N HA 0.529 5.269 4.740 0.000 0.000 0.313 21 N C -2.120 173.523 175.510 0.222 0.000 1.598 21 N CA -0.659 52.495 53.050 0.173 0.000 0.830 21 N CB 1.019 39.605 38.487 0.166 0.000 1.849 21 N HN 0.609 nan 8.380 nan 0.000 0.598 22 F N 1.221 121.316 119.950 0.243 0.000 2.507 22 F HA 0.447 4.974 4.527 0.001 0.000 0.328 22 F C -0.042 175.650 175.800 -0.179 0.000 1.136 22 F CA -0.679 57.375 58.000 0.091 0.000 0.930 22 F CB 1.361 40.372 39.000 0.018 0.000 1.166 22 F HN 0.196 nan 8.300 nan 0.000 0.436 23 L N 5.550 126.447 121.223 -0.544 0.000 2.319 23 L HA 0.436 4.776 4.340 0.000 0.000 0.280 23 L C -0.642 175.942 176.870 -0.476 0.000 1.099 23 L CA 0.014 54.238 54.840 -1.026 0.000 0.828 23 L CB -0.084 40.939 42.059 -1.728 0.000 1.150 23 L HN 0.455 nan 8.230 nan 0.000 0.442 24 N N 3.472 121.856 118.700 -0.527 0.000 2.384 24 N HA 0.456 5.196 4.740 0.000 0.000 0.301 24 N C -1.392 173.914 175.510 -0.341 0.000 1.133 24 N CA -0.373 52.406 53.050 -0.453 0.000 0.853 24 N CB 1.827 39.763 38.487 -0.919 0.000 1.241 24 N HN 0.621 nan 8.380 nan 0.000 0.502 25 c N 2.841 121.413 118.600 -0.046 0.000 2.547 25 c HA 0.370 4.940 4.570 0.000 0.000 0.327 25 c C -1.141 173.149 174.090 0.332 0.000 1.076 25 c CA -0.744 55.659 56.329 0.124 0.000 1.390 25 c CB -1.374 41.176 42.510 0.066 0.000 1.918 25 c HN 0.647 nan 8.230 nan 0.000 0.438 26 Y N 6.306 126.791 120.300 0.309 0.000 2.350 26 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 26 Y C 0.009 176.075 175.900 0.276 0.000 1.006 26 Y CA -0.462 57.846 58.100 0.346 0.000 1.166 26 Y CB 1.205 39.928 38.460 0.438 0.000 1.168 26 Y HN 0.639 nan 8.280 nan 0.000 0.502 27 V N 3.748 123.633 119.914 -0.049 0.000 2.417 27 V HA 0.922 5.042 4.120 0.000 0.000 0.291 27 V C -0.544 175.537 176.094 -0.022 0.000 1.024 27 V CA -0.336 61.932 62.300 -0.053 0.000 0.861 27 V CB 0.841 32.621 31.823 -0.073 0.000 0.985 27 V HN 0.833 nan 8.190 nan 0.000 0.436 28 S N 1.938 117.653 115.700 0.024 0.000 2.638 28 S HA 0.838 5.308 4.470 0.000 0.000 0.274 28 S C 0.640 175.361 174.600 0.202 0.000 1.157 28 S CA -0.084 58.163 58.200 0.079 0.000 0.826 28 S CB 1.248 64.342 63.200 -0.176 0.000 1.139 28 S HN 2.631 nan 8.310 nan 0.000 0.474 29 G N 0.539 109.407 108.800 0.113 0.000 2.225 29 G HA2 -0.206 3.754 3.960 0.000 0.000 0.267 29 G HA3 -0.206 3.754 3.960 0.000 0.000 0.267 29 G C -0.230 174.750 174.900 0.133 0.000 1.024 29 G CA 0.815 45.968 45.100 0.088 0.000 0.784 29 G HN 1.565 nan 8.290 nan 0.000 0.507 30 F N -1.463 118.523 119.950 0.060 0.000 2.457 30 F HA 0.923 5.450 4.527 0.001 0.000 0.330 30 F C 0.167 176.123 175.800 0.259 0.000 1.069 30 F CA -2.013 55.994 58.000 0.012 0.000 1.009 30 F CB 1.426 40.234 39.000 -0.320 0.000 1.276 30 F HN 0.185 nan 8.300 nan 0.000 0.492 31 H N 0.720 120.046 119.070 0.426 0.000 3.151 31 H HA 0.283 4.839 4.556 0.000 0.000 0.333 31 H C -3.026 172.601 175.328 0.498 0.000 1.093 31 H CA -1.276 55.048 56.048 0.460 0.000 1.342 31 H CB 2.925 32.812 29.762 0.209 0.000 1.983 31 H HN 0.472 nan 8.280 nan 0.000 0.503 32 P HA 0.043 nan 4.420 nan 0.000 0.289 32 P C 0.683 178.155 177.300 0.287 0.000 1.299 32 P CA -0.203 63.066 63.100 0.281 0.000 0.766 32 P CB 0.764 32.570 31.700 0.178 0.000 1.226 33 S N -2.798 112.798 115.700 -0.173 0.000 2.607 33 S HA -0.004 4.466 4.470 0.000 0.000 0.224 33 S C 0.394 174.969 174.600 -0.043 0.000 0.969 33 S CA 0.130 58.079 58.200 -0.418 0.000 0.927 33 S CB -1.010 61.346 63.200 -1.407 0.000 0.772 33 S HN 0.236 nan 8.310 nan 0.000 0.533 34 D N 1.754 122.148 120.400 -0.010 0.000 2.346 34 D HA 0.482 5.123 4.640 0.000 0.000 0.260 34 D C -0.684 175.620 176.300 0.007 0.000 1.252 34 D CA 0.279 54.256 54.000 -0.038 0.000 0.895 34 D CB 0.551 41.300 40.800 -0.084 0.000 1.097 34 D HN 0.483 nan 8.370 nan 0.000 0.489 35 I N 1.400 121.959 120.570 -0.019 0.000 2.752 35 I HA 0.242 4.412 4.170 0.000 0.000 0.295 35 I C -1.102 174.941 176.117 -0.125 0.000 1.219 35 I CA -0.730 60.523 61.300 -0.079 0.000 1.030 35 I CB 1.797 39.622 38.000 -0.292 0.000 1.259 35 I HN 0.081 nan 8.210 nan 0.000 0.423 36 E N 6.070 126.183 120.200 -0.145 0.000 2.109 36 E HA 0.510 4.860 4.350 0.000 0.000 0.278 36 E C -1.410 175.036 176.600 -0.257 0.000 0.954 36 E CA -0.582 55.726 56.400 -0.154 0.000 0.779 36 E CB 2.178 31.816 29.700 -0.104 0.000 1.093 36 E HN 0.288 nan 8.360 nan 0.000 0.401 37 V N 3.953 123.629 119.914 -0.397 0.000 2.531 37 V HA 0.387 4.508 4.120 0.000 0.000 0.301 37 V C -0.519 175.291 176.094 -0.472 0.000 1.034 37 V CA -0.819 61.096 62.300 -0.641 0.000 0.865 37 V CB 1.934 32.878 31.823 -1.465 0.000 0.995 37 V HN 0.657 nan 8.190 nan 0.000 0.424 38 D N 3.561 123.792 120.400 -0.281 0.000 2.732 38 D HA 0.592 5.232 4.640 0.000 0.000 0.229 38 D C -1.023 175.222 176.300 -0.093 0.000 1.152 38 D CA -0.362 53.559 54.000 -0.133 0.000 0.854 38 D CB 2.991 43.743 40.800 -0.080 0.000 1.590 38 D HN 0.296 nan 8.370 nan 0.000 0.468 39 L N 1.721 122.919 121.223 -0.041 0.000 2.307 39 L HA 0.541 4.881 4.340 0.000 0.000 0.284 39 L C -0.343 176.536 176.870 0.016 0.000 1.023 39 L CA -0.683 54.146 54.840 -0.018 0.000 0.810 39 L CB 1.242 43.279 42.059 -0.037 0.000 1.231 39 L HN 0.115 nan 8.230 nan 0.000 0.423 40 L N 3.014 124.261 121.223 0.041 0.000 2.303 40 L HA 0.628 4.968 4.340 0.000 0.000 0.266 40 L C -0.343 176.543 176.870 0.027 0.000 1.011 40 L CA -0.787 54.069 54.840 0.027 0.000 0.818 40 L CB 1.885 43.944 42.059 0.001 0.000 1.326 40 L HN 0.472 nan 8.230 nan 0.000 0.435 41 K N 1.898 122.254 120.400 -0.073 0.000 2.604 41 K HA 0.270 4.590 4.320 0.000 0.000 0.247 41 K C -0.833 175.639 176.600 -0.214 0.000 0.956 41 K CA -0.451 55.657 56.287 -0.299 0.000 0.896 41 K CB 0.654 33.051 32.500 -0.171 0.000 1.131 41 K HN 0.728 nan 8.250 nan 0.000 0.440 42 N N 3.170 121.732 118.700 -0.231 0.000 2.725 42 N HA -0.221 4.519 4.740 0.000 0.000 0.251 42 N C 0.601 176.071 175.510 -0.067 0.000 1.031 42 N CA 1.436 54.415 53.050 -0.119 0.000 0.720 42 N CB -1.251 37.174 38.487 -0.103 0.000 0.930 42 N HN 1.127 nan 8.380 nan 0.000 0.543 43 G N -0.812 107.957 108.800 -0.053 0.000 2.284 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 43 G C -0.037 174.847 174.900 -0.026 0.000 0.997 43 G CA 0.809 45.891 45.100 -0.029 0.000 0.621 43 G HN 0.571 nan 8.290 nan 0.000 0.534 44 E N 0.614 120.794 120.200 -0.033 0.000 2.331 44 E HA 0.423 4.774 4.350 0.000 0.000 0.272 44 E C 0.651 177.243 176.600 -0.013 0.000 1.036 44 E CA -0.785 55.602 56.400 -0.021 0.000 0.864 44 E CB 0.561 30.247 29.700 -0.022 0.000 1.035 44 E HN 0.308 nan 8.360 nan 0.000 0.408 45 R N 3.362 123.858 120.500 -0.007 0.000 2.449 45 R HA 0.107 4.447 4.340 0.000 0.000 0.296 45 R C -0.303 176.001 176.300 0.008 0.000 1.047 45 R CA -0.133 55.965 56.100 -0.002 0.000 1.018 45 R CB 0.272 30.568 30.300 -0.006 0.000 0.962 45 R HN 0.475 nan 8.270 nan 0.000 0.428 46 I N 5.208 125.788 120.570 0.017 0.000 2.347 46 I HA -0.022 4.148 4.170 0.000 0.000 0.294 46 I C 0.866 176.989 176.117 0.011 0.000 1.090 46 I CA -0.022 61.293 61.300 0.025 0.000 1.314 46 I CB 1.247 39.270 38.000 0.039 0.000 1.423 46 I HN 0.685 nan 8.210 nan 0.000 0.503 47 E N 4.275 124.480 120.200 0.008 0.000 2.051 47 E HA -0.136 4.214 4.350 0.000 0.000 0.192 47 E C 0.384 176.982 176.600 -0.004 0.000 0.991 47 E CA 1.331 57.733 56.400 0.004 0.000 0.799 47 E CB 0.019 29.721 29.700 0.003 0.000 0.748 47 E HN 0.425 nan 8.360 nan 0.000 0.449 48 K N 1.117 121.510 120.400 -0.011 0.000 2.121 48 K HA 0.186 4.507 4.320 0.000 0.000 0.235 48 K C -1.202 175.367 176.600 -0.051 0.000 1.200 48 K CA -0.138 56.133 56.287 -0.027 0.000 1.115 48 K CB 0.388 32.874 32.500 -0.024 0.000 1.474 48 K HN -0.097 nan 8.250 nan 0.000 0.295 49 V N 2.131 122.013 119.914 -0.053 0.000 2.604 49 V HA 0.240 4.360 4.120 0.000 0.000 0.305 49 V C 0.118 176.109 176.094 -0.173 0.000 1.043 49 V CA -0.887 61.360 62.300 -0.089 0.000 0.888 49 V CB 1.865 33.694 31.823 0.010 0.000 0.995 49 V HN 0.532 nan 8.190 nan 0.000 0.429 50 E N 2.495 122.426 120.200 -0.448 0.000 2.285 50 E HA 0.733 5.083 4.350 0.000 0.000 0.254 50 E C -1.349 174.865 176.600 -0.643 0.000 1.011 50 E CA -0.759 55.279 56.400 -0.602 0.000 0.873 50 E CB 2.346 31.590 29.700 -0.760 0.000 1.229 50 E HN 0.976 nan 8.360 nan 0.000 0.422 51 H N -2.622 116.151 119.070 -0.496 0.000 3.037 51 H HA 0.345 4.902 4.556 0.000 0.000 0.355 51 H C -0.777 174.476 175.328 -0.125 0.000 1.263 51 H CA -0.915 54.834 56.048 -0.498 0.000 1.129 51 H CB 0.659 29.687 29.762 -1.224 0.000 1.861 51 H HN 0.442 nan 8.280 nan 0.000 0.546 52 S N 0.650 116.459 115.700 0.183 0.000 2.617 52 S HA 0.176 4.646 4.470 0.000 0.000 0.259 52 S C -0.328 174.388 174.600 0.193 0.000 1.301 52 S CA -0.630 57.683 58.200 0.189 0.000 0.984 52 S CB 0.388 63.724 63.200 0.227 0.000 0.954 52 S HN 0.680 nan 8.310 nan 0.000 0.572 53 D N 0.728 121.201 120.400 0.122 0.000 2.302 53 D HA 0.226 4.866 4.640 0.000 0.000 0.248 53 D C -0.039 176.309 176.300 0.080 0.000 1.094 53 D CA -0.409 53.650 54.000 0.099 0.000 0.897 53 D CB 0.855 41.685 40.800 0.051 0.000 1.200 53 D HN 0.476 nan 8.370 nan 0.000 0.429 54 L N 1.947 123.209 121.223 0.065 0.000 2.584 54 L HA 0.033 4.374 4.340 0.000 0.000 0.272 54 L C 0.231 177.089 176.870 -0.021 0.000 1.195 54 L CA 1.032 55.883 54.840 0.019 0.000 0.920 54 L CB 0.221 42.280 42.059 0.001 0.000 1.173 54 L HN 0.245 nan 8.230 nan 0.000 0.489 55 S N 3.662 119.242 115.700 -0.200 0.000 2.811 55 S HA 0.900 5.371 4.470 0.000 0.000 0.311 55 S C -1.112 173.224 174.600 -0.440 0.000 1.152 55 S CA -0.472 57.487 58.200 -0.401 0.000 0.864 55 S CB 0.957 63.847 63.200 -0.517 0.000 1.226 55 S HN 0.505 nan 8.310 nan 0.000 0.541 56 F N -0.968 118.785 119.950 -0.328 0.000 2.686 56 F HA 0.785 5.312 4.527 0.000 0.000 0.311 56 F C -0.191 175.631 175.800 0.037 0.000 1.128 56 F CA -0.962 56.894 58.000 -0.240 0.000 0.946 56 F CB 0.771 39.560 39.000 -0.352 0.000 1.336 56 F HN 0.377 nan 8.300 nan 0.000 0.457 57 S N 0.526 116.414 115.700 0.313 0.000 2.671 57 S HA 0.298 4.768 4.470 0.000 0.000 0.272 57 S C 1.011 175.615 174.600 0.006 0.000 1.174 57 S CA -0.756 57.550 58.200 0.177 0.000 1.004 57 S CB 1.035 64.307 63.200 0.121 0.000 1.077 57 S HN 0.714 nan 8.310 nan 0.000 0.553 58 K N 1.163 121.503 120.400 -0.100 0.000 2.063 58 K HA -0.156 4.164 4.320 0.000 0.000 0.208 58 K C 1.116 177.436 176.600 -0.466 0.000 1.048 58 K CA 1.723 57.855 56.287 -0.259 0.000 0.928 58 K CB -0.343 32.053 32.500 -0.173 0.000 0.713 58 K HN 0.632 nan 8.250 nan 0.000 0.442 59 D N -1.209 119.018 120.400 -0.289 0.000 2.336 59 D HA -0.142 4.498 4.640 0.000 0.000 0.229 59 D C -0.158 176.048 176.300 -0.156 0.000 1.061 59 D CA 0.068 53.921 54.000 -0.246 0.000 0.875 59 D CB -0.458 40.299 40.800 -0.071 0.000 0.904 59 D HN 0.487 nan 8.370 nan 0.000 0.525 60 W N -0.024 121.230 121.300 -0.076 0.000 1.619 60 W HA -0.266 4.394 4.660 0.000 0.000 0.250 60 W C 0.176 176.476 176.519 -0.365 0.000 1.014 60 W CA 0.365 57.542 57.345 -0.280 0.000 0.427 60 W CB -2.480 26.764 29.460 -0.360 0.000 2.027 60 W HN 0.138 nan 8.180 nan 0.000 1.216 61 S N 0.532 116.217 115.700 -0.025 0.000 2.601 61 S HA 0.690 5.160 4.470 0.000 0.000 0.271 61 S C -0.276 174.136 174.600 -0.314 0.000 1.305 61 S CA -0.687 57.437 58.200 -0.127 0.000 1.022 61 S CB 1.051 64.255 63.200 0.006 0.000 0.940 61 S HN 0.061 nan 8.310 nan 0.000 0.525 62 F N 0.924 120.615 119.950 -0.431 0.000 2.378 62 F HA 0.584 5.112 4.527 0.000 0.000 0.325 62 F C 0.090 175.513 175.800 -0.628 0.000 1.097 62 F CA -0.803 56.824 58.000 -0.622 0.000 1.079 62 F CB 0.781 39.236 39.000 -0.909 0.000 1.240 62 F HN 0.737 nan 8.300 nan 0.000 0.519 63 Y N -0.366 119.919 120.300 -0.025 0.000 2.504 63 Y HA 0.842 5.392 4.550 0.000 0.000 0.344 63 Y C -1.922 174.133 175.900 0.258 0.000 1.023 63 Y CA -1.786 56.365 58.100 0.086 0.000 1.020 63 Y CB 0.993 39.505 38.460 0.085 0.000 1.282 63 Y HN 0.496 nan 8.280 nan 0.000 0.454 64 L N 3.303 124.831 121.223 0.508 0.000 2.376 64 L HA 0.599 4.939 4.340 0.000 0.000 0.258 64 L C -1.668 175.557 176.870 0.592 0.000 1.013 64 L CA -1.269 53.861 54.840 0.483 0.000 0.822 64 L CB 2.657 44.973 42.059 0.429 0.000 1.388 64 L HN 0.717 nan 8.230 nan 0.000 0.413 65 L N 1.346 122.870 121.223 0.501 0.000 2.325 65 L HA 0.538 4.878 4.340 0.000 0.000 0.281 65 L C -1.372 175.741 176.870 0.406 0.000 1.004 65 L CA -0.033 55.117 54.840 0.517 0.000 0.823 65 L CB 1.047 43.343 42.059 0.395 0.000 1.236 65 L HN 0.225 nan 8.230 nan 0.000 0.415 66 Y N 5.238 125.706 120.300 0.280 0.000 2.361 66 Y HA 0.644 5.195 4.550 0.000 0.000 0.332 66 Y C -0.489 175.516 175.900 0.175 0.000 1.101 66 Y CA -0.354 57.845 58.100 0.165 0.000 1.137 66 Y CB 1.483 39.982 38.460 0.064 0.000 1.207 66 Y HN 0.587 nan 8.280 nan 0.000 0.463 67 Y N -1.277 119.105 120.300 0.138 0.000 2.624 67 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 67 Y C -1.115 174.841 175.900 0.093 0.000 1.155 67 Y CA -1.162 56.985 58.100 0.079 0.000 1.046 67 Y CB 1.867 40.385 38.460 0.097 0.000 1.316 67 Y HN 0.549 nan 8.280 nan 0.000 0.457 68 T N 1.069 115.733 114.554 0.184 0.000 2.942 68 T HA 0.295 4.645 4.350 0.000 0.000 0.327 68 T C -1.702 172.850 174.700 -0.246 0.000 1.360 68 T CA -0.726 61.357 62.100 -0.028 0.000 1.055 68 T CB 1.531 70.333 68.868 -0.110 0.000 1.261 68 T HN 0.804 nan 8.240 nan 0.000 0.485 69 E N 2.213 122.138 120.200 -0.458 0.000 2.360 69 E HA 0.528 4.878 4.350 0.000 0.000 0.269 69 E C -0.714 175.771 176.600 -0.192 0.000 1.022 69 E CA -0.200 55.776 56.400 -0.708 0.000 0.887 69 E CB 0.575 29.922 29.700 -0.590 0.000 0.990 69 E HN 0.415 nan 8.360 nan 0.000 0.426 70 F N -0.906 118.789 119.950 -0.426 0.000 2.693 70 F HA 0.418 4.945 4.527 0.000 0.000 0.309 70 F C -1.265 174.398 175.800 -0.228 0.000 1.129 70 F CA -1.238 56.576 58.000 -0.311 0.000 0.948 70 F CB 1.216 39.938 39.000 -0.463 0.000 1.315 70 F HN 0.085 nan 8.300 nan 0.000 0.447 71 T N 4.393 118.673 114.554 -0.456 0.000 2.947 71 T HA 0.459 4.810 4.350 0.000 0.000 0.337 71 T C -2.740 171.661 174.700 -0.499 0.000 1.139 71 T CA -1.139 60.688 62.100 -0.454 0.000 0.992 71 T CB 0.694 69.449 68.868 -0.188 0.000 1.043 71 T HN 0.358 nan 8.240 nan 0.000 0.498 72 P HA 0.232 nan 4.420 nan 0.000 0.266 72 P C -0.100 177.179 177.300 -0.036 0.000 1.193 72 P CA 0.030 62.924 63.100 -0.345 0.000 0.770 72 P CB 0.576 32.161 31.700 -0.193 0.000 0.836 73 T N 0.108 114.742 114.554 0.132 0.000 2.883 73 T HA 0.135 4.485 4.350 0.000 0.000 0.296 73 T C 0.972 175.751 174.700 0.132 0.000 1.117 73 T CA -0.489 61.673 62.100 0.105 0.000 1.006 73 T CB 1.425 70.356 68.868 0.105 0.000 1.191 73 T HN 0.448 nan 8.240 nan 0.000 0.508 74 E N 1.199 121.448 120.200 0.083 0.000 2.077 74 E HA -0.144 4.206 4.350 0.000 0.000 0.193 74 E C 1.854 178.503 176.600 0.083 0.000 0.989 74 E CA 1.325 57.769 56.400 0.073 0.000 0.800 74 E CB 0.064 29.790 29.700 0.044 0.000 0.746 74 E HN 0.478 nan 8.360 nan 0.000 0.452 75 K N 0.648 121.093 120.400 0.074 0.000 2.007 75 K HA -0.085 4.235 4.320 0.000 0.000 0.206 75 K C 0.057 176.701 176.600 0.072 0.000 1.047 75 K CA 0.857 57.180 56.287 0.060 0.000 0.937 75 K CB -0.152 32.371 32.500 0.040 0.000 0.718 75 K HN 0.044 nan 8.250 nan 0.000 0.438 76 D N 2.644 123.099 120.400 0.091 0.000 2.525 76 D HA -0.041 4.599 4.640 0.000 0.000 0.235 76 D C -0.495 175.854 176.300 0.082 0.000 1.137 76 D CA 0.905 54.931 54.000 0.043 0.000 0.868 76 D CB 0.689 41.533 40.800 0.074 0.000 1.180 76 D HN 0.246 nan 8.370 nan 0.000 0.465 77 E N 1.344 121.503 120.200 -0.068 0.000 2.171 77 E HA 0.341 4.691 4.350 0.000 0.000 0.271 77 E C -0.806 175.684 176.600 -0.184 0.000 0.916 77 E CA -0.636 55.773 56.400 0.016 0.000 0.774 77 E CB 1.281 30.991 29.700 0.018 0.000 1.128 77 E HN 0.333 nan 8.360 nan 0.000 0.403 78 Y N 0.793 121.250 120.300 0.261 0.000 2.509 78 Y HA 0.713 5.264 4.550 0.001 0.000 0.341 78 Y C 0.160 176.160 175.900 0.167 0.000 1.038 78 Y CA -0.684 57.515 58.100 0.166 0.000 1.089 78 Y CB 2.208 40.714 38.460 0.077 0.000 1.241 78 Y HN 0.620 nan 8.280 nan 0.000 0.468 79 A N 0.413 123.365 122.820 0.219 0.000 2.599 79 A HA 0.661 4.981 4.320 0.000 0.000 0.290 79 A C -1.930 175.703 177.584 0.081 0.000 1.101 79 A CA -0.726 51.402 52.037 0.151 0.000 0.674 79 A CB 1.104 20.162 19.000 0.096 0.000 1.277 79 A HN 0.801 nan 8.150 nan 0.000 0.419 80 c N 0.740 119.375 118.600 0.057 0.000 2.319 80 c HA 0.791 5.362 4.570 0.000 0.000 0.323 80 c C 0.060 174.138 174.090 -0.020 0.000 1.277 80 c CA -0.431 55.900 56.329 0.004 0.000 1.517 80 c CB 0.011 42.528 42.510 0.011 0.000 2.206 80 c HN 0.830 nan 8.230 nan 0.000 0.486 81 R N 4.743 125.210 120.500 -0.055 0.000 2.295 81 R HA 0.751 5.091 4.340 0.000 0.000 0.324 81 R C -1.468 174.764 176.300 -0.112 0.000 0.968 81 R CA -0.275 55.787 56.100 -0.063 0.000 0.837 81 R CB 1.142 31.411 30.300 -0.051 0.000 1.133 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.210 124.063 119.914 -0.102 0.000 2.604 82 V HA 0.405 4.525 4.120 0.000 0.000 0.305 82 V C -0.675 175.357 176.094 -0.103 0.000 1.043 82 V CA -0.967 61.247 62.300 -0.143 0.000 0.888 82 V CB 1.919 33.644 31.823 -0.163 0.000 0.995 82 V HN 0.738 nan 8.190 nan 0.000 0.429 83 N N 2.232 120.864 118.700 -0.112 0.000 2.258 83 N HA 0.534 5.275 4.740 0.000 0.000 0.299 83 N C -1.345 174.154 175.510 -0.019 0.000 1.047 83 N CA -0.435 52.579 53.050 -0.060 0.000 0.814 83 N CB 1.699 40.151 38.487 -0.060 0.000 1.413 83 N HN 0.905 nan 8.380 nan 0.000 0.478 84 H N 1.692 120.695 119.070 -0.112 0.000 3.037 84 H HA 0.193 4.749 4.556 0.000 0.000 0.355 84 H C 0.700 176.004 175.328 -0.040 0.000 1.263 84 H CA -0.432 55.558 56.048 -0.098 0.000 1.129 84 H CB 1.415 31.092 29.762 -0.141 0.000 1.861 84 H HN 0.233 nan 8.280 nan 0.000 0.546 85 V N 1.087 120.777 119.914 -0.373 0.000 2.317 85 V HA -0.271 3.850 4.120 0.000 0.000 0.251 85 V C 2.217 178.310 176.094 -0.001 0.000 1.065 85 V CA 2.587 64.783 62.300 -0.175 0.000 1.049 85 V CB -1.891 29.824 31.823 -0.180 0.000 0.651 85 V HN 0.852 nan 8.190 nan 0.000 0.450 86 T N -1.870 112.777 114.554 0.156 0.000 3.155 86 T HA 0.144 4.495 4.350 0.000 0.000 0.264 86 T C 0.464 175.226 174.700 0.103 0.000 1.160 86 T CA 0.523 62.722 62.100 0.166 0.000 1.075 86 T CB -0.734 68.287 68.868 0.254 0.000 0.921 86 T HN 0.433 nan 8.240 nan 0.000 0.533 87 L N 1.820 123.091 121.223 0.081 0.000 2.313 87 L HA 0.380 4.720 4.340 0.000 0.000 0.283 87 L C 1.397 178.280 176.870 0.020 0.000 1.013 87 L CA -0.807 54.059 54.840 0.044 0.000 0.816 87 L CB 1.876 43.955 42.059 0.034 0.000 1.236 87 L HN 0.088 nan 8.230 nan 0.000 0.419 88 S N 1.871 117.580 115.700 0.015 0.000 2.359 88 S HA -0.149 4.321 4.470 0.000 0.000 0.224 88 S C 0.480 175.081 174.600 0.000 0.000 1.035 88 S CA 0.828 59.032 58.200 0.007 0.000 1.018 88 S CB -0.342 62.862 63.200 0.007 0.000 0.876 88 S HN 0.765 nan 8.310 nan 0.000 0.448 89 Q N 0.084 119.884 119.800 -0.000 0.000 2.553 89 Q HA 0.555 4.895 4.340 0.000 0.000 0.293 89 Q C -3.560 172.435 176.000 -0.009 0.000 1.038 89 Q CA -2.710 53.090 55.803 -0.006 0.000 0.777 89 Q CB 0.582 29.317 28.738 -0.005 0.000 1.487 89 Q HN -0.109 nan 8.270 nan 0.000 0.426 90 P HA 0.010 nan 4.420 nan 0.000 0.261 90 P C -1.022 176.267 177.300 -0.019 0.000 1.183 90 P CA 0.131 63.216 63.100 -0.024 0.000 0.761 90 P CB 0.355 32.038 31.700 -0.029 0.000 0.785 91 K N 4.175 124.561 120.400 -0.022 0.000 2.174 91 K HA 0.417 4.738 4.320 0.000 0.000 0.275 91 K C -0.790 175.801 176.600 -0.015 0.000 1.015 91 K CA -0.111 56.168 56.287 -0.013 0.000 0.933 91 K CB 0.152 32.644 32.500 -0.012 0.000 1.025 91 K HN 0.334 nan 8.250 nan 0.000 0.463 92 I N 4.534 125.103 120.570 -0.001 0.000 2.418 92 I HA 0.291 4.462 4.170 0.000 0.000 0.287 92 I C -1.039 175.095 176.117 0.028 0.000 1.008 92 I CA -1.245 60.060 61.300 0.008 0.000 1.104 92 I CB 2.019 40.024 38.000 0.009 0.000 1.264 92 I HN 0.216 nan 8.210 nan 0.000 0.438 93 V N 6.406 126.346 119.914 0.043 0.000 2.409 93 V HA 0.355 4.476 4.120 0.000 0.000 0.291 93 V C -0.003 176.158 176.094 0.111 0.000 1.020 93 V CA -0.946 61.397 62.300 0.072 0.000 0.848 93 V CB 1.561 33.434 31.823 0.083 0.000 0.990 93 V HN 0.633 nan 8.190 nan 0.000 0.430 94 K N 3.162 123.633 120.400 0.119 0.000 2.218 94 K HA 0.275 4.595 4.320 0.000 0.000 0.276 94 K C -0.554 176.194 176.600 0.246 0.000 1.022 94 K CA -0.471 55.916 56.287 0.167 0.000 0.946 94 K CB 1.333 33.906 32.500 0.121 0.000 1.000 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 3.515 124.883 121.300 0.115 0.000 2.190 95 W HA 0.057 4.717 4.660 0.000 0.000 0.330 95 W C -0.458 176.140 176.519 0.131 0.000 1.299 95 W CA 0.093 57.518 57.345 0.133 0.000 1.215 95 W CB 0.579 30.136 29.460 0.163 0.000 1.147 95 W HN 0.471 nan 8.180 nan 0.000 0.563 96 D N 5.566 125.738 120.400 -0.380 0.000 2.473 96 D HA 0.207 4.847 4.640 0.000 0.000 0.253 96 D C 1.085 176.940 176.300 -0.741 0.000 1.233 96 D CA -0.392 53.328 54.000 -0.466 0.000 0.908 96 D CB 1.047 41.750 40.800 -0.162 0.000 1.170 96 D HN 0.610 nan 8.370 nan 0.000 0.558 97 R N 2.121 121.997 120.500 -1.040 0.000 2.189 97 R HA -0.230 4.110 4.340 0.000 0.000 0.252 97 R C 0.665 176.840 176.300 -0.208 0.000 1.134 97 R CA 2.110 57.802 56.100 -0.679 0.000 0.954 97 R CB -0.194 29.861 30.300 -0.407 0.000 0.890 97 R HN 0.480 nan 8.270 nan 0.000 0.443 98 D N 0.127 120.427 120.400 -0.166 0.000 2.144 98 D HA -0.076 4.564 4.640 0.000 0.000 0.199 98 D C 1.262 177.552 176.300 -0.017 0.000 0.984 98 D CA 1.225 55.189 54.000 -0.060 0.000 0.834 98 D CB -0.037 40.729 40.800 -0.056 0.000 0.955 98 D HN 0.223 nan 8.370 nan 0.000 0.465 99 M N 0.000 119.582 119.600 -0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.319 55.300 0.032 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411