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 1aaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKVYGYDSN IHKCVYCDNA KRLLTVKKQP FEFINIMPEK GVFDDEKIAE DATA SEQUENCE LLTKLGRDTQ IGLTMPQVFA PDGSHIGGFD QLREYFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.415 176.300 0.191 0.000 1.140 1 M CA 0.000 55.413 55.300 0.188 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 F N 2.550 122.622 119.950 0.204 0.000 2.444 2 F HA 0.133 nan 4.527 nan 0.000 0.331 2 F C -0.522 175.412 175.800 0.224 0.000 1.167 2 F CA 0.347 58.474 58.000 0.211 0.000 1.262 2 F CB 1.288 40.424 39.000 0.226 0.000 1.196 2 F HN 0.274 9.018 8.300 0.741 0.000 0.583 3 K N 0.689 121.325 120.400 0.393 0.000 2.394 3 K HA 0.643 nan 4.320 nan 0.000 0.260 3 K C -1.726 175.090 176.600 0.360 0.000 0.967 3 K CA -1.702 54.751 56.287 0.277 0.000 0.855 3 K CB 0.442 33.063 32.500 0.202 0.000 1.101 3 K HN 0.356 8.863 8.250 0.428 0.000 0.433 4 V N 5.490 125.559 119.914 0.259 0.000 2.384 4 V HA 0.593 nan 4.120 nan 0.000 0.287 4 V C -1.312 174.848 176.094 0.110 0.000 1.020 4 V CA -1.090 61.393 62.300 0.305 0.000 0.850 4 V CB 1.098 33.140 31.823 0.366 0.000 0.987 4 V HN 0.799 9.113 8.190 0.206 0.000 0.436 5 Y N 6.084 126.482 120.300 0.164 0.000 2.361 5 Y HA 0.727 nan 4.550 nan 0.000 0.332 5 Y C -0.404 175.509 175.900 0.022 0.000 1.101 5 Y CA -1.377 56.727 58.100 0.005 0.000 1.137 5 Y CB 2.202 40.689 38.460 0.045 0.000 1.207 5 Y HN 0.940 9.444 8.280 0.555 0.109 0.463 6 G N -0.454 108.357 108.800 0.019 0.000 2.325 6 G HA2 0.171 nan 3.960 nan 0.000 0.295 6 G HA3 0.171 nan 3.960 nan 0.000 0.295 6 G C -3.022 171.878 174.900 -0.000 0.000 1.274 6 G CA 0.833 45.976 45.100 0.071 0.000 0.857 6 G HN 0.415 8.575 8.290 -0.217 0.000 0.499 7 Y N -1.810 118.751 120.300 0.435 0.000 2.387 7 Y HA 0.203 nan 4.550 nan 0.000 0.330 7 Y C -0.888 175.271 175.900 0.433 0.000 1.133 7 Y CA -0.946 57.389 58.100 0.391 0.000 1.152 7 Y CB 1.658 40.312 38.460 0.325 0.000 1.215 7 Y HN -0.446 8.037 8.280 0.338 0.000 0.466 8 D N 2.362 123.084 120.400 0.536 0.000 2.339 8 D HA 0.018 nan 4.640 nan 0.000 0.241 8 D C 0.540 176.966 176.300 0.211 0.000 1.183 8 D CA -0.803 53.388 54.000 0.318 0.000 0.859 8 D CB 0.642 41.623 40.800 0.301 0.000 1.067 8 D HN 0.326 9.013 8.370 0.530 0.000 0.484 9 S N 6.604 122.369 115.700 0.109 0.000 2.493 9 S HA -0.264 nan 4.470 nan 0.000 0.243 9 S C 0.594 175.211 174.600 0.029 0.000 0.991 9 S CA 2.341 60.571 58.200 0.049 0.000 0.957 9 S CB -0.258 62.934 63.200 -0.014 0.000 0.756 9 S HN 0.676 9.022 8.310 0.061 0.000 0.521 10 N N -0.968 117.757 118.700 0.043 0.000 2.396 10 N HA -0.152 nan 4.740 nan 0.000 0.180 10 N C 0.642 176.179 175.510 0.045 0.000 1.028 10 N CA 2.006 55.075 53.050 0.032 0.000 0.893 10 N CB 0.390 38.897 38.487 0.033 0.000 0.967 10 N HN -0.710 7.785 8.380 0.054 -0.083 0.440 11 I N -3.724 116.895 120.570 0.081 0.000 2.947 11 I HA -0.072 nan 4.170 nan 0.000 0.263 11 I C -0.689 175.493 176.117 0.108 0.000 1.130 11 I CA 1.432 62.782 61.300 0.082 0.000 1.448 11 I CB 1.899 39.963 38.000 0.106 0.000 1.222 11 I HN -0.174 7.940 8.210 0.110 0.162 0.453 12 H N 0.220 119.277 119.070 -0.023 0.000 2.934 12 H HA 0.238 nan 4.556 nan 0.000 0.340 12 H C -2.009 173.268 175.328 -0.086 0.000 1.008 12 H CA -1.227 54.735 56.048 -0.143 0.000 1.317 12 H CB 2.754 32.281 29.762 -0.392 0.000 1.670 12 H HN -0.175 8.217 8.280 0.185 0.000 0.516 13 K N 5.885 126.099 120.400 -0.309 0.000 2.472 13 K HA -0.175 nan 4.320 nan 0.000 0.280 13 K C -0.879 175.578 176.600 -0.239 0.000 1.028 13 K CA 1.223 57.374 56.287 -0.228 0.000 1.045 13 K CB 0.035 32.408 32.500 -0.210 0.000 0.902 13 K HN 0.340 8.418 8.250 -0.286 0.000 0.478 14 C N 8.135 127.400 119.300 -0.059 0.000 3.296 14 C HA 0.222 nan 4.460 nan 0.000 0.317 14 C C 0.341 175.317 174.990 -0.023 0.000 1.040 14 C CA -1.221 57.830 59.018 0.055 0.000 1.352 14 C CB 0.473 28.388 27.740 0.292 0.000 1.797 14 C HN 0.176 8.372 8.230 -0.056 0.000 0.552 15 V N 2.942 122.772 119.914 -0.140 0.000 2.667 15 V HA -0.160 nan 4.120 nan 0.000 0.252 15 V C -0.148 175.745 176.094 -0.336 0.000 1.065 15 V CA 2.736 64.876 62.300 -0.267 0.000 1.083 15 V CB -0.057 31.535 31.823 -0.385 0.000 0.692 15 V HN 0.254 8.355 8.190 -0.149 0.000 0.468 16 Y N -0.833 119.388 120.300 -0.131 0.000 2.373 16 Y HA -0.110 nan 4.550 nan 0.000 0.293 16 Y C 1.481 177.295 175.900 -0.143 0.000 1.129 16 Y CA 2.364 60.346 58.100 -0.197 0.000 1.226 16 Y CB -1.036 37.411 38.460 -0.022 0.000 1.000 16 Y HN -0.246 7.955 8.280 -0.094 0.023 0.549 17 C N -0.082 119.282 119.300 0.106 0.000 2.446 17 C HA -0.359 nan 4.460 nan 0.000 0.277 17 C C 1.758 176.700 174.990 -0.080 0.000 1.275 17 C CA 3.731 62.799 59.018 0.084 0.000 1.727 17 C CB -1.462 26.380 27.740 0.169 0.000 2.010 17 C HN -0.336 7.882 8.230 0.134 0.092 0.486 18 D N -0.397 119.920 120.400 -0.138 0.000 2.149 18 D HA -0.195 nan 4.640 nan 0.000 0.201 18 D C 2.218 178.378 176.300 -0.233 0.000 0.972 18 D CA 3.714 57.599 54.000 -0.192 0.000 0.835 18 D CB -0.571 40.126 40.800 -0.171 0.000 0.966 18 D HN -0.541 7.680 8.370 -0.114 0.081 0.476 19 N N 0.432 118.930 118.700 -0.338 0.000 2.069 19 N HA -0.302 nan 4.740 nan 0.000 0.191 19 N C 1.994 177.321 175.510 -0.305 0.000 1.031 19 N CA 3.013 55.766 53.050 -0.495 0.000 0.852 19 N CB -0.598 37.206 38.487 -1.137 0.000 1.018 19 N HN 0.040 8.211 8.380 -0.348 0.000 0.423 20 A N 0.056 122.770 122.820 -0.177 0.000 1.948 20 A HA -0.330 nan 4.320 nan 0.000 0.220 20 A C 2.272 179.718 177.584 -0.231 0.000 1.177 20 A CA 3.235 55.289 52.037 0.029 0.000 0.636 20 A CB -0.644 18.411 19.000 0.092 0.000 0.815 20 A HN -0.051 7.954 8.150 -0.242 0.000 0.449 21 K N -2.338 117.878 120.400 -0.307 0.000 2.103 21 K HA -0.265 nan 4.320 nan 0.000 0.204 21 K C 2.679 179.107 176.600 -0.288 0.000 1.052 21 K CA 3.294 59.298 56.287 -0.471 0.000 0.945 21 K CB -0.213 32.141 32.500 -0.243 0.000 0.722 21 K HN -0.475 7.555 8.250 -0.236 0.078 0.443 22 R N 0.110 120.502 120.500 -0.181 0.000 2.075 22 R HA -0.306 nan 4.340 nan 0.000 0.232 22 R C 2.213 178.437 176.300 -0.127 0.000 1.126 22 R CA 3.446 59.476 56.100 -0.117 0.000 0.963 22 R CB -0.064 30.173 30.300 -0.105 0.000 0.858 22 R HN -0.082 7.995 8.270 -0.188 0.080 0.435 23 L N 0.108 121.253 121.223 -0.130 0.000 2.012 23 L HA -0.329 nan 4.340 nan 0.000 0.210 23 L C 1.527 178.201 176.870 -0.328 0.000 1.073 23 L CA 3.457 58.194 54.840 -0.171 0.000 0.748 23 L CB -0.044 41.980 42.059 -0.058 0.000 0.891 23 L HN 0.218 8.391 8.230 -0.095 0.000 0.431 24 L N -3.475 117.514 121.223 -0.391 0.000 2.201 24 L HA -0.423 nan 4.340 nan 0.000 0.212 24 L C 1.936 178.725 176.870 -0.135 0.000 1.105 24 L CA 3.193 57.790 54.840 -0.405 0.000 0.775 24 L CB -0.455 41.241 42.059 -0.606 0.000 0.913 24 L HN -0.586 7.402 8.230 -0.404 0.000 0.440 25 T N 2.287 116.811 114.554 -0.049 0.000 2.857 25 T HA -0.211 nan 4.350 nan 0.000 0.266 25 T C 2.808 177.500 174.700 -0.014 0.000 1.048 25 T CA 4.491 66.627 62.100 0.061 0.000 1.139 25 T CB -0.395 68.523 68.868 0.084 0.000 0.874 25 T HN -0.362 7.726 8.240 -0.122 0.078 0.455 26 V N 2.548 122.417 119.914 -0.076 0.000 2.343 26 V HA -0.315 nan 4.120 nan 0.000 0.247 26 V C 0.937 176.976 176.094 -0.091 0.000 1.051 26 V CA 3.732 65.985 62.300 -0.079 0.000 1.036 26 V CB -0.513 31.250 31.823 -0.100 0.000 0.654 26 V HN 0.119 8.165 8.190 -0.106 0.080 0.451 27 K N -4.913 115.388 120.400 -0.166 0.000 2.487 27 K HA 0.025 nan 4.320 nan 0.000 0.192 27 K C -0.451 176.135 176.600 -0.024 0.000 1.027 27 K CA -1.786 54.412 56.287 -0.148 0.000 1.054 27 K CB -0.842 31.423 32.500 -0.390 0.000 0.824 27 K HN -0.268 7.840 8.250 -0.237 0.000 0.510 28 K N -3.861 116.541 120.400 0.003 0.000 3.156 28 K HA -0.465 nan 4.320 nan 0.000 0.266 28 K C -0.669 175.998 176.600 0.111 0.000 0.966 28 K CA 1.177 57.499 56.287 0.059 0.000 0.719 28 K CB -2.477 30.054 32.500 0.051 0.000 1.333 28 K HN -0.516 7.513 8.250 -0.020 0.209 0.468 29 Q N -0.888 118.987 119.800 0.126 0.000 2.398 29 Q HA 0.372 nan 4.340 nan 0.000 0.251 29 Q C -1.926 174.264 176.000 0.315 0.000 0.999 29 Q CA -2.998 52.940 55.803 0.225 0.000 0.874 29 Q CB 0.472 29.302 28.738 0.153 0.000 1.215 29 Q HN -0.300 8.011 8.270 0.073 0.003 0.470 30 P HA 0.045 nan 4.420 nan 0.000 0.268 30 P C -1.793 175.744 177.300 0.394 0.000 1.204 30 P CA 0.177 63.421 63.100 0.239 0.000 0.768 30 P CB 0.583 32.371 31.700 0.147 0.000 0.842 31 F N -2.759 117.288 119.950 0.162 0.000 2.645 31 F HA 0.673 nan 4.527 nan 0.000 0.310 31 F C -2.291 173.594 175.800 0.142 0.000 1.102 31 F CA -2.392 55.726 58.000 0.197 0.000 0.952 31 F CB 3.091 42.204 39.000 0.189 0.000 1.326 31 F HN -0.225 7.914 8.300 -0.269 0.000 0.456 32 E N 1.483 121.839 120.200 0.261 0.000 2.158 32 E HA 0.365 nan 4.350 nan 0.000 0.271 32 E C -2.143 174.635 176.600 0.296 0.000 0.911 32 E CA -2.210 54.270 56.400 0.134 0.000 0.767 32 E CB 3.567 33.293 29.700 0.042 0.000 1.120 32 E HN 0.486 9.069 8.360 0.372 0.000 0.405 33 F N 6.702 126.744 119.950 0.153 0.000 2.410 33 F HA 0.496 nan 4.527 nan 0.000 0.349 33 F C -1.286 174.515 175.800 0.002 0.000 1.117 33 F CA -1.097 56.992 58.000 0.150 0.000 1.104 33 F CB 1.025 40.168 39.000 0.237 0.000 1.122 33 F HN 0.334 8.820 8.300 0.309 0.000 0.483 34 I N 9.219 129.279 120.570 -0.850 0.000 2.355 34 I HA 0.064 nan 4.170 nan 0.000 0.288 34 I C -1.988 173.612 176.117 -0.862 0.000 0.999 34 I CA -1.128 59.737 61.300 -0.726 0.000 1.163 34 I CB 1.929 39.487 38.000 -0.736 0.000 1.316 34 I HN 0.936 8.663 8.210 -0.805 0.000 0.454 35 N N 7.790 126.116 118.700 -0.624 0.000 2.420 35 N HA 0.169 nan 4.740 nan 0.000 0.249 35 N C 0.588 176.031 175.510 -0.112 0.000 1.033 35 N CA -0.505 52.332 53.050 -0.355 0.000 0.944 35 N CB 0.268 38.701 38.487 -0.091 0.000 1.113 35 N HN 0.407 8.528 8.380 -0.431 0.000 0.502 36 I N -2.161 118.377 120.570 -0.053 0.000 3.564 36 I HA 0.054 nan 4.170 nan 0.000 0.294 36 I C -0.152 176.097 176.117 0.221 0.000 1.289 36 I CA 0.077 61.428 61.300 0.085 0.000 1.325 36 I CB 0.511 38.559 38.000 0.080 0.000 1.039 36 I HN -0.215 7.918 8.210 -0.129 0.000 0.474 37 M N 0.659 120.366 119.600 0.178 0.000 2.073 37 M HA 0.375 nan 4.480 nan 0.000 0.218 37 M C -2.486 173.865 176.300 0.085 0.000 0.949 37 M CA -2.426 52.943 55.300 0.114 0.000 0.722 37 M CB 1.417 34.072 32.600 0.091 0.000 1.762 37 M HN -0.336 8.269 8.290 0.146 -0.227 0.348 38 P HA -0.075 nan 4.420 nan 0.000 0.234 38 P C -0.826 176.495 177.300 0.035 0.000 1.167 38 P CA 0.622 63.755 63.100 0.055 0.000 0.763 38 P CB 0.092 31.816 31.700 0.040 0.000 0.835 39 E N -2.728 117.472 120.200 0.001 0.000 2.352 39 E HA 0.225 nan 4.350 nan 0.000 0.280 39 E C -1.643 174.919 176.600 -0.064 0.000 0.930 39 E CA -1.713 54.677 56.400 -0.016 0.000 0.765 39 E CB 3.520 33.209 29.700 -0.019 0.000 1.219 39 E HN -0.648 7.637 8.360 -0.021 0.063 0.434 40 K N 2.179 122.544 120.400 -0.058 0.000 2.491 40 K HA -0.391 nan 4.320 nan 0.000 0.279 40 K C 0.652 177.178 176.600 -0.123 0.000 1.026 40 K CA 1.888 58.118 56.287 -0.095 0.000 1.070 40 K CB -0.606 31.861 32.500 -0.056 0.000 0.887 40 K HN 0.557 8.789 8.250 -0.030 0.000 0.481 41 G N 2.449 111.130 108.800 -0.198 0.000 2.159 41 G HA2 -0.474 nan 3.960 nan 0.000 0.256 41 G HA3 -0.474 nan 3.960 nan 0.000 0.256 41 G C -1.164 173.627 174.900 -0.182 0.000 0.977 41 G CA 0.220 45.211 45.100 -0.183 0.000 0.652 41 G HN 0.528 8.662 8.290 -0.259 0.000 0.531 42 V N 1.455 121.244 119.914 -0.208 0.000 2.482 42 V HA 0.249 nan 4.120 nan 0.000 0.295 42 V C -1.329 174.682 176.094 -0.139 0.000 1.026 42 V CA -0.751 61.482 62.300 -0.113 0.000 0.856 42 V CB 1.343 33.142 31.823 -0.040 0.000 1.001 42 V HN -0.216 7.798 8.190 -0.231 0.037 0.424 43 F N 5.472 125.438 119.950 0.026 0.000 2.379 43 F HA 0.165 nan 4.527 nan 0.000 0.332 43 F C -0.391 175.424 175.800 0.026 0.000 1.096 43 F CA -1.247 56.775 58.000 0.036 0.000 1.105 43 F CB 1.558 40.579 39.000 0.034 0.000 1.189 43 F HN 0.054 8.451 8.300 0.161 0.000 0.515 44 D N 4.115 124.662 120.400 0.245 0.000 2.453 44 D HA 0.005 nan 4.640 nan 0.000 0.223 44 D C 0.392 176.763 176.300 0.117 0.000 1.183 44 D CA -1.297 52.783 54.000 0.133 0.000 0.933 44 D CB -0.111 40.742 40.800 0.088 0.000 1.038 44 D HN 0.139 8.575 8.370 0.299 0.113 0.513 45 D N 7.167 127.626 120.400 0.099 0.000 2.158 45 D HA -0.405 nan 4.640 nan 0.000 0.197 45 D C 1.906 178.221 176.300 0.025 0.000 0.995 45 D CA 3.392 57.424 54.000 0.053 0.000 0.846 45 D CB -0.080 40.748 40.800 0.048 0.000 0.941 45 D HN -0.096 8.319 8.370 0.109 0.020 0.456 46 E N -0.580 119.636 120.200 0.028 0.000 2.077 46 E HA -0.316 nan 4.350 nan 0.000 0.193 46 E C 2.114 178.728 176.600 0.022 0.000 0.989 46 E CA 2.927 59.337 56.400 0.017 0.000 0.800 46 E CB -0.066 29.644 29.700 0.016 0.000 0.746 46 E HN -0.238 8.203 8.360 0.035 -0.060 0.452 47 K N -1.728 118.698 120.400 0.044 0.000 2.228 47 K HA -0.128 nan 4.320 nan 0.000 0.202 47 K C 2.733 179.376 176.600 0.072 0.000 1.051 47 K CA 1.516 57.855 56.287 0.086 0.000 0.960 47 K CB -0.175 32.385 32.500 0.101 0.000 0.743 47 K HN -0.691 7.802 8.250 0.048 -0.214 0.458 48 I N -0.358 120.226 120.570 0.024 0.000 2.315 48 I HA -0.426 nan 4.170 nan 0.000 0.248 48 I C 1.304 177.377 176.117 -0.073 0.000 1.117 48 I CA 3.897 65.170 61.300 -0.045 0.000 1.404 48 I CB -0.531 37.418 38.000 -0.086 0.000 1.071 48 I HN -0.071 8.162 8.210 0.038 0.000 0.419 49 A N -0.650 122.142 122.820 -0.047 0.000 1.902 49 A HA -0.354 nan 4.320 nan 0.000 0.217 49 A C 1.646 179.191 177.584 -0.064 0.000 1.181 49 A CA 3.376 55.381 52.037 -0.053 0.000 0.623 49 A CB -1.156 17.824 19.000 -0.034 0.000 0.818 49 A HN -0.174 7.960 8.150 -0.026 0.000 0.443 50 E N -0.610 119.561 120.200 -0.050 0.000 2.038 50 E HA -0.331 nan 4.350 nan 0.000 0.195 50 E C 2.034 178.543 176.600 -0.153 0.000 1.000 50 E CA 2.942 59.304 56.400 -0.064 0.000 0.803 50 E CB 0.097 29.800 29.700 0.006 0.000 0.750 50 E HN -0.593 7.753 8.360 -0.023 0.000 0.448 51 L N -0.030 121.053 121.223 -0.232 0.000 1.994 51 L HA -0.313 nan 4.340 nan 0.000 0.208 51 L C 1.778 178.507 176.870 -0.234 0.000 1.071 51 L CA 3.137 57.723 54.840 -0.424 0.000 0.745 51 L CB -0.228 41.492 42.059 -0.565 0.000 0.892 51 L HN -0.205 7.932 8.230 -0.155 0.000 0.431 52 L N -3.161 117.962 121.223 -0.168 0.000 2.079 52 L HA -0.534 nan 4.340 nan 0.000 0.210 52 L C 2.271 179.082 176.870 -0.099 0.000 1.081 52 L CA 3.475 58.242 54.840 -0.123 0.000 0.752 52 L CB -1.018 40.979 42.059 -0.102 0.000 0.896 52 L HN 0.205 8.340 8.230 -0.159 0.000 0.433 53 T N 1.473 115.971 114.554 -0.095 0.000 2.652 53 T HA -0.341 nan 4.350 nan 0.000 0.267 53 T C 2.714 177.370 174.700 -0.074 0.000 1.039 53 T CA 4.797 66.852 62.100 -0.075 0.000 1.153 53 T CB -0.573 68.252 68.868 -0.070 0.000 0.863 53 T HN -0.082 8.098 8.240 -0.100 0.000 0.428 54 K N 1.327 121.667 120.400 -0.100 0.000 2.097 54 K HA -0.243 nan 4.320 nan 0.000 0.206 54 K C 1.657 178.255 176.600 -0.003 0.000 1.049 54 K CA 2.792 59.040 56.287 -0.064 0.000 0.933 54 K CB -0.079 32.317 32.500 -0.175 0.000 0.717 54 K HN -0.293 7.801 8.250 -0.138 0.073 0.442 55 L N -5.737 115.455 121.223 -0.053 0.000 2.552 55 L HA 0.010 nan 4.340 nan 0.000 0.227 55 L C 0.524 177.345 176.870 -0.082 0.000 1.146 55 L CA 0.102 54.871 54.840 -0.118 0.000 0.858 55 L CB 0.316 42.267 42.059 -0.180 0.000 0.969 55 L HN -0.108 8.075 8.230 -0.078 0.000 0.451 56 G N -1.650 107.115 108.800 -0.059 0.000 2.246 56 G HA2 -0.467 nan 3.960 nan 0.000 0.273 56 G HA3 -0.467 nan 3.960 nan 0.000 0.273 56 G C -0.699 174.172 174.900 -0.048 0.000 1.055 56 G CA 0.450 45.522 45.100 -0.045 0.000 0.851 56 G HN -0.289 7.775 8.290 -0.061 0.190 0.500 57 R N -0.234 120.230 120.500 -0.060 0.000 2.589 57 R HA 0.166 nan 4.340 nan 0.000 0.293 57 R C -1.190 175.078 176.300 -0.054 0.000 0.963 57 R CA -1.261 54.806 56.100 -0.056 0.000 0.905 57 R CB 1.089 31.350 30.300 -0.066 0.000 1.144 57 R HN -0.126 7.991 8.270 -0.070 0.111 0.459 58 D N 2.021 122.394 120.400 -0.044 0.000 2.347 58 D HA -0.017 nan 4.640 nan 0.000 0.213 58 D C -0.654 175.619 176.300 -0.045 0.000 0.985 58 D CA 1.058 55.034 54.000 -0.040 0.000 0.879 58 D CB 0.916 41.697 40.800 -0.030 0.000 0.919 58 D HN 0.328 8.675 8.370 -0.040 0.000 0.526 59 T N -3.769 110.755 114.554 -0.050 0.000 2.894 59 T HA 0.219 nan 4.350 nan 0.000 0.309 59 T C -0.972 173.688 174.700 -0.067 0.000 1.208 59 T CA -1.341 60.726 62.100 -0.056 0.000 1.016 59 T CB 2.792 71.635 68.868 -0.041 0.000 1.192 59 T HN -0.624 7.551 8.240 -0.049 0.035 0.491 60 Q N 0.577 120.325 119.800 -0.086 0.000 2.269 60 Q HA -0.025 nan 4.340 nan 0.000 0.201 60 Q C 0.678 176.642 176.000 -0.060 0.000 0.946 60 Q CA 1.445 57.188 55.803 -0.101 0.000 0.877 60 Q CB 0.707 29.338 28.738 -0.178 0.000 0.963 60 Q HN 0.413 8.627 8.270 -0.092 0.000 0.472 61 I N -0.461 120.082 120.570 -0.044 0.000 2.668 61 I HA -0.288 nan 4.170 nan 0.000 0.285 61 I C -0.268 175.845 176.117 -0.007 0.000 1.168 61 I CA 1.705 62.996 61.300 -0.015 0.000 1.424 61 I CB -0.211 37.782 38.000 -0.012 0.000 1.377 61 I HN -0.419 7.736 8.210 -0.052 0.024 0.560 62 G N 6.419 115.225 108.800 0.011 0.000 2.279 62 G HA2 -0.252 nan 3.960 nan 0.000 0.223 62 G HA3 -0.252 nan 3.960 nan 0.000 0.223 62 G C -0.820 174.093 174.900 0.021 0.000 1.015 62 G CA -0.613 44.496 45.100 0.015 0.000 0.621 62 G HN -0.027 8.277 8.290 0.023 0.000 0.506 63 L N 2.923 124.153 121.223 0.011 0.000 2.540 63 L HA -0.087 nan 4.340 nan 0.000 0.276 63 L C -0.636 176.272 176.870 0.062 0.000 1.212 63 L CA 0.928 55.778 54.840 0.016 0.000 0.893 63 L CB 0.681 42.732 42.059 -0.012 0.000 1.138 63 L HN -0.358 7.675 8.230 -0.003 0.195 0.491 64 T N 3.179 117.769 114.554 0.061 0.000 2.859 64 T HA 0.278 nan 4.350 nan 0.000 0.281 64 T C -1.014 173.752 174.700 0.110 0.000 1.005 64 T CA -1.812 60.344 62.100 0.093 0.000 1.025 64 T CB 1.001 69.906 68.868 0.061 0.000 0.977 64 T HN -0.129 8.133 8.240 0.037 0.000 0.458 65 M N 2.092 121.793 119.600 0.168 0.000 2.664 65 M HA 0.465 nan 4.480 nan 0.000 0.314 65 M C -1.509 174.913 176.300 0.204 0.000 1.200 65 M CA -3.501 51.900 55.300 0.168 0.000 0.916 65 M CB 0.712 33.408 32.600 0.160 0.000 1.717 65 M HN 0.160 8.572 8.290 0.204 0.000 0.470 66 P HA 0.131 nan 4.420 nan 0.000 0.274 66 P C -1.792 175.616 177.300 0.180 0.000 1.246 66 P CA -0.676 62.551 63.100 0.211 0.000 0.795 66 P CB 0.858 32.706 31.700 0.246 0.000 1.006 67 Q N -1.024 118.911 119.800 0.225 0.000 2.330 67 Q HA 0.389 nan 4.340 nan 0.000 0.269 67 Q C -1.010 175.157 176.000 0.278 0.000 1.022 67 Q CA -1.071 54.845 55.803 0.189 0.000 0.796 67 Q CB 3.076 31.897 28.738 0.138 0.000 1.271 67 Q HN 0.075 8.523 8.270 0.296 0.000 0.450 68 V N 3.464 123.442 119.914 0.107 0.000 2.555 68 V HA 0.787 nan 4.120 nan 0.000 0.302 68 V C -1.821 174.242 176.094 -0.052 0.000 1.038 68 V CA -1.048 61.350 62.300 0.163 0.000 0.887 68 V CB 2.324 34.217 31.823 0.117 0.000 0.991 68 V HN 0.909 8.988 8.190 -0.005 0.108 0.434 69 F N 3.757 123.845 119.950 0.230 0.000 2.520 69 F HA 0.624 nan 4.527 nan 0.000 0.322 69 F C -1.008 174.795 175.800 0.005 0.000 1.103 69 F CA -2.021 56.058 58.000 0.132 0.000 0.926 69 F CB 4.031 43.134 39.000 0.171 0.000 1.154 69 F HN 0.868 9.487 8.300 0.531 0.000 0.453 70 A N 2.844 125.643 122.820 -0.035 0.000 2.406 70 A HA 0.205 nan 4.320 nan 0.000 0.243 70 A C -1.278 176.049 177.584 -0.428 0.000 1.082 70 A CA -1.022 50.742 52.037 -0.456 0.000 0.786 70 A CB -1.059 17.791 19.000 -0.250 0.000 1.029 70 A HN 0.851 9.017 8.150 0.026 0.000 0.495 71 P HA -0.212 nan 4.420 nan 0.000 0.220 71 P C -0.783 176.439 177.300 -0.131 0.000 1.148 71 P CA 2.321 65.235 63.100 -0.309 0.000 0.803 71 P CB -0.239 31.299 31.700 -0.271 0.000 0.782 72 D N -6.280 114.052 120.400 -0.112 0.000 2.355 72 D HA -0.071 nan 4.640 nan 0.000 0.218 72 D C 1.392 177.691 176.300 -0.002 0.000 1.004 72 D CA -0.210 53.767 54.000 -0.038 0.000 0.880 72 D CB -0.873 39.915 40.800 -0.019 0.000 0.911 72 D HN 0.009 8.243 8.370 -0.168 0.035 0.528 73 G N 0.213 109.025 108.800 0.019 0.000 2.213 73 G HA2 -0.315 nan 3.960 nan 0.000 0.226 73 G HA3 -0.315 nan 3.960 nan 0.000 0.226 73 G C -0.726 174.302 174.900 0.213 0.000 0.992 73 G CA 0.117 45.272 45.100 0.092 0.000 0.632 73 G HN -0.049 8.040 8.290 -0.018 0.190 0.511 74 S N 0.847 116.632 115.700 0.142 0.000 2.549 74 S HA -0.124 nan 4.470 nan 0.000 0.283 74 S C -0.543 174.156 174.600 0.165 0.000 1.320 74 S CA 0.843 59.131 58.200 0.145 0.000 1.058 74 S CB 0.370 63.611 63.200 0.068 0.000 0.882 74 S HN -0.362 7.936 8.310 0.070 0.054 0.498 75 H N 5.456 124.527 119.070 0.003 0.000 2.767 75 H HA 0.109 nan 4.556 nan 0.000 0.316 75 H C -0.865 174.307 175.328 -0.261 0.000 1.059 75 H CA -0.161 55.659 56.048 -0.380 0.000 1.461 75 H CB 0.642 30.179 29.762 -0.375 0.000 1.475 75 H HN 0.296 8.712 8.280 0.228 0.000 0.531 76 I N 5.300 125.474 120.570 -0.661 0.000 2.729 76 I HA -0.039 nan 4.170 nan 0.000 0.256 76 I C -0.284 175.387 176.117 -0.743 0.000 1.115 76 I CA 0.884 61.866 61.300 -0.530 0.000 1.446 76 I CB 1.190 38.962 38.000 -0.380 0.000 1.176 76 I HN 0.322 8.165 8.210 -0.612 0.000 0.446 77 G N -2.570 105.710 108.800 -0.866 0.000 2.456 77 G HA2 -0.214 nan 3.960 nan 0.000 0.204 77 G HA3 -0.214 nan 3.960 nan 0.000 0.204 77 G C -1.403 173.402 174.900 -0.159 0.000 1.193 77 G CA -0.746 44.039 45.100 -0.525 0.000 1.220 77 G HN -0.461 7.436 8.290 -0.654 0.000 0.565 78 G N -1.175 107.563 108.800 -0.104 0.000 2.531 78 G HA2 0.397 nan 3.960 nan 0.000 0.281 78 G HA3 0.397 nan 3.960 nan 0.000 0.281 78 G C -0.269 174.612 174.900 -0.031 0.000 1.382 78 G CA -1.764 43.316 45.100 -0.034 0.000 1.045 78 G HN -0.252 8.243 8.290 -0.134 -0.286 0.533 79 F N -0.193 119.687 119.950 -0.118 0.000 2.134 79 F HA -0.233 nan 4.527 nan 0.000 0.299 79 F C 0.622 176.382 175.800 -0.068 0.000 1.097 79 F CA 2.489 60.444 58.000 -0.075 0.000 1.264 79 F CB 0.146 39.126 39.000 -0.034 0.000 1.001 79 F HN 0.432 8.796 8.300 0.106 0.000 0.479 80 D N -1.874 118.289 120.400 -0.395 0.000 2.178 80 D HA -0.197 nan 4.640 nan 0.000 0.202 80 D C 2.462 178.585 176.300 -0.297 0.000 0.974 80 D CA 4.038 57.796 54.000 -0.403 0.000 0.841 80 D CB -1.223 39.458 40.800 -0.197 0.000 0.953 80 D HN 0.332 8.573 8.370 -0.215 0.000 0.478 81 Q N -0.754 118.917 119.800 -0.216 0.000 2.119 81 Q HA -0.177 nan 4.340 nan 0.000 0.201 81 Q C 2.289 178.222 176.000 -0.112 0.000 0.972 81 Q CA 2.716 58.430 55.803 -0.148 0.000 0.847 81 Q CB -0.495 28.146 28.738 -0.162 0.000 0.903 81 Q HN 0.162 8.295 8.270 -0.204 0.015 0.433 82 L N -0.115 121.013 121.223 -0.159 0.000 2.027 82 L HA -0.297 nan 4.340 nan 0.000 0.206 82 L C 2.234 179.136 176.870 0.054 0.000 1.074 82 L CA 2.818 57.628 54.840 -0.050 0.000 0.745 82 L CB -0.199 41.829 42.059 -0.052 0.000 0.898 82 L HN -0.139 7.884 8.230 -0.208 0.083 0.433 83 R N -1.022 119.342 120.500 -0.227 0.000 2.091 83 R HA -0.394 nan 4.340 nan 0.000 0.238 83 R C 2.370 178.679 176.300 0.015 0.000 1.136 83 R CA 3.413 59.415 56.100 -0.164 0.000 0.959 83 R CB -0.213 29.829 30.300 -0.430 0.000 0.856 83 R HN 0.086 8.050 8.270 -0.510 0.000 0.437 84 E N -1.266 118.917 120.200 -0.028 0.000 2.204 84 E HA -0.271 nan 4.350 nan 0.000 0.194 84 E C 1.950 178.585 176.600 0.059 0.000 0.989 84 E CA 2.579 58.981 56.400 0.004 0.000 0.824 84 E CB -0.383 29.297 29.700 -0.034 0.000 0.756 84 E HN -0.118 8.177 8.360 -0.108 0.000 0.477 85 Y N 0.109 120.373 120.300 -0.061 0.000 2.439 85 Y HA -0.235 nan 4.550 nan 0.000 0.292 85 Y C 0.253 175.987 175.900 -0.276 0.000 1.130 85 Y CA 2.337 60.333 58.100 -0.174 0.000 1.254 85 Y CB 0.420 38.745 38.460 -0.226 0.000 1.000 85 Y HN -0.404 7.844 8.280 0.204 0.155 0.554 86 F N -4.140 115.869 119.950 0.097 0.000 2.664 86 F HA 0.111 nan 4.527 nan 0.000 0.303 86 F C -0.800 174.991 175.800 -0.014 0.000 1.092 86 F CA 0.543 58.566 58.000 0.040 0.000 1.305 86 F CB 0.228 39.262 39.000 0.057 0.000 1.054 86 F HN -0.834 7.647 8.300 0.372 0.041 0.565 87 K N 0.000 120.455 120.400 0.091 0.000 2.780 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K CA 0.000 56.313 56.287 0.044 0.000 0.838 87 K CB 0.000 32.515 32.500 0.026 0.000 1.064 87 K HN 0.000 8.199 8.250 0.042 0.076 0.543