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 1r1u_1_C DATA FIRST_RESID 6 DATA SEQUENCE SEINTDTLER VTEIFKALGD YNRIRIMELL SVSEASVGHI SHQLNLSQSN DATA SEQUENCE VSHQLKLLKS VHLVKAKRQG QSMIYSLDDI HVATMLKQAI HHANHPKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.600 174.600 -0.001 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 E N 0.528 120.728 120.200 -0.000 0.000 3.388 7 E HA 0.393 4.747 4.350 0.007 0.000 0.402 7 E C 0.040 176.639 176.600 -0.002 0.000 0.387 7 E CA -0.526 55.873 56.400 -0.001 0.000 2.276 7 E CB 0.315 30.015 29.700 0.000 0.000 2.207 7 E HN 0.506 nan 8.360 nan 0.000 0.469 8 I N 2.492 123.061 120.570 -0.001 0.000 2.638 8 I HA -0.052 4.122 4.170 0.007 0.000 0.286 8 I C 0.509 176.624 176.117 -0.005 0.000 1.088 8 I CA -0.020 61.278 61.300 -0.004 0.000 1.397 8 I CB 0.547 38.545 38.000 -0.003 0.000 1.414 8 I HN 0.255 nan 8.210 nan 0.000 0.566 9 N N 3.527 122.222 118.700 -0.009 0.000 2.453 9 N HA -0.084 4.660 4.740 0.007 0.000 0.253 9 N C 0.831 176.337 175.510 -0.008 0.000 1.252 9 N CA 0.809 53.853 53.050 -0.009 0.000 0.917 9 N CB 1.245 39.724 38.487 -0.013 0.000 1.117 9 N HN 0.795 nan 8.380 nan 0.000 0.442 10 T N 0.740 115.290 114.554 -0.006 0.000 2.915 10 T HA -0.113 4.241 4.350 0.007 0.000 0.269 10 T C 0.746 175.443 174.700 -0.005 0.000 1.071 10 T CA 1.814 63.912 62.100 -0.003 0.000 1.132 10 T CB -0.295 68.572 68.868 -0.002 0.000 0.878 10 T HN 0.612 nan 8.240 nan 0.000 0.479 11 D N 0.719 121.113 120.400 -0.010 0.000 2.149 11 D HA -0.003 4.641 4.640 0.007 0.000 0.201 11 D C 2.346 178.634 176.300 -0.021 0.000 0.972 11 D CA 1.480 55.471 54.000 -0.015 0.000 0.835 11 D CB -0.302 40.486 40.800 -0.019 0.000 0.966 11 D HN 0.385 nan 8.370 nan 0.000 0.476 12 T N 0.580 115.120 114.554 -0.024 0.000 2.720 12 T HA -0.107 4.247 4.350 0.007 0.000 0.268 12 T C 2.002 176.691 174.700 -0.018 0.000 1.037 12 T CA 0.692 62.774 62.100 -0.030 0.000 1.144 12 T CB -0.255 68.596 68.868 -0.030 0.000 0.864 12 T HN 0.126 nan 8.240 nan 0.000 0.444 13 L N 0.600 121.822 121.223 -0.003 0.000 2.109 13 L HA -0.041 4.303 4.340 0.007 0.000 0.207 13 L C 2.907 179.789 176.870 0.020 0.000 1.086 13 L CA 0.962 55.811 54.840 0.015 0.000 0.760 13 L CB -0.436 41.635 42.059 0.019 0.000 0.910 13 L HN 0.158 nan 8.230 nan 0.000 0.437 14 E N 0.297 120.502 120.200 0.008 0.000 2.085 14 E HA -0.212 4.142 4.350 0.007 0.000 0.194 14 E C 2.293 178.894 176.600 0.001 0.000 0.994 14 E CA 1.161 57.566 56.400 0.009 0.000 0.801 14 E CB -0.141 29.561 29.700 0.003 0.000 0.743 14 E HN 0.443 nan 8.360 nan 0.000 0.453 15 R N 0.437 120.926 120.500 -0.018 0.000 2.075 15 R HA -0.084 4.260 4.340 0.007 0.000 0.232 15 R C 2.575 178.839 176.300 -0.059 0.000 1.126 15 R CA 1.284 57.360 56.100 -0.040 0.000 0.963 15 R CB -0.415 29.846 30.300 -0.065 0.000 0.858 15 R HN 0.173 nan 8.270 nan 0.000 0.435 16 V N -0.142 119.740 119.914 -0.052 0.000 2.548 16 V HA -0.150 3.974 4.120 0.007 0.000 0.249 16 V C 1.742 177.830 176.094 -0.009 0.000 1.055 16 V CA 2.122 64.362 62.300 -0.100 0.000 1.065 16 V CB -0.347 31.442 31.823 -0.055 0.000 0.681 16 V HN 0.205 nan 8.190 nan 0.000 0.462 17 T N 0.420 115.019 114.554 0.075 0.000 2.652 17 T HA -0.232 4.122 4.350 0.007 0.000 0.267 17 T C 1.755 176.503 174.700 0.080 0.000 1.039 17 T CA 2.378 64.550 62.100 0.119 0.000 1.153 17 T CB -0.332 68.580 68.868 0.074 0.000 0.863 17 T HN 0.680 nan 8.240 nan 0.000 0.428 18 E N 0.444 120.660 120.200 0.028 0.000 2.070 18 E HA -0.113 4.241 4.350 0.007 0.000 0.197 18 E C 2.089 178.686 176.600 -0.005 0.000 1.004 18 E CA 1.112 57.521 56.400 0.015 0.000 0.805 18 E CB -0.349 29.354 29.700 0.005 0.000 0.744 18 E HN 0.480 nan 8.360 nan 0.000 0.451 19 I N -0.259 120.266 120.570 -0.076 0.000 2.118 19 I HA -0.308 3.866 4.170 0.007 0.000 0.241 19 I C 1.869 177.913 176.117 -0.122 0.000 1.070 19 I CA 1.238 62.438 61.300 -0.166 0.000 1.327 19 I CB -0.295 37.498 38.000 -0.345 0.000 1.034 19 I HN 0.134 nan 8.210 nan 0.000 0.405 20 F N 0.980 120.936 119.950 0.010 0.000 2.206 20 F HA -0.099 4.430 4.527 0.004 0.000 0.298 20 F C 2.429 178.235 175.800 0.009 0.000 1.090 20 F CA 1.101 59.105 58.000 0.007 0.000 1.323 20 F CB -0.660 38.341 39.000 0.002 0.000 1.028 20 F HN -0.106 nan 8.300 nan 0.000 0.492 21 K N 0.213 120.722 120.400 0.183 0.000 2.074 21 K HA -0.212 4.112 4.320 0.007 0.000 0.209 21 K C 2.298 178.947 176.600 0.081 0.000 1.048 21 K CA 1.469 57.820 56.287 0.106 0.000 0.926 21 K CB -0.603 31.942 32.500 0.076 0.000 0.713 21 K HN 0.241 nan 8.250 nan 0.000 0.444 22 A N 1.106 123.963 122.820 0.062 0.000 1.972 22 A HA -0.113 4.211 4.320 0.007 0.000 0.219 22 A C 1.981 179.594 177.584 0.049 0.000 1.169 22 A CA 1.256 53.317 52.037 0.040 0.000 0.635 22 A CB -0.431 18.578 19.000 0.015 0.000 0.810 22 A HN 0.195 nan 8.150 nan 0.000 0.446 23 L N -0.627 120.642 121.223 0.076 0.000 2.558 23 L HA 0.086 4.430 4.340 0.007 0.000 0.225 23 L C 1.680 178.603 176.870 0.089 0.000 1.128 23 L CA 0.172 55.062 54.840 0.083 0.000 0.868 23 L CB -0.033 42.100 42.059 0.125 0.000 1.006 23 L HN 0.430 nan 8.230 nan 0.000 0.454 24 G N 0.476 109.331 108.800 0.091 0.000 3.213 24 G HA2 0.196 4.160 3.960 0.007 0.000 0.263 24 G HA3 0.196 4.160 3.960 0.007 0.000 0.263 24 G C -0.936 174.007 174.900 0.072 0.000 0.829 24 G CA 0.154 45.301 45.100 0.078 0.000 1.983 24 G HN 0.272 nan 8.290 nan 0.000 0.616 25 D N -0.538 119.909 120.400 0.078 0.000 2.795 25 D HA 0.071 4.716 4.640 0.007 0.000 0.206 25 D C 0.464 176.835 176.300 0.118 0.000 1.278 25 D CA -0.743 53.314 54.000 0.094 0.000 0.839 25 D CB 0.526 41.370 40.800 0.074 0.000 1.700 25 D HN 0.004 nan 8.370 nan 0.000 0.549 26 Y N 4.147 124.453 120.300 0.010 0.000 2.081 26 Y HA -0.225 4.329 4.550 0.008 0.000 0.280 26 Y C 1.517 177.418 175.900 0.002 0.000 1.163 26 Y CA 2.009 60.112 58.100 0.005 0.000 1.135 26 Y CB -0.076 38.385 38.460 0.001 0.000 0.970 26 Y HN 0.472 nan 8.280 nan 0.000 0.498 27 N N 0.152 118.940 118.700 0.147 0.000 2.244 27 N HA -0.108 4.636 4.740 0.007 0.000 0.183 27 N C 1.818 177.308 175.510 -0.033 0.000 1.016 27 N CA 1.250 54.316 53.050 0.027 0.000 0.866 27 N CB -0.303 38.236 38.487 0.086 0.000 0.980 27 N HN 0.466 nan 8.380 nan 0.000 0.430 28 R N 0.220 120.719 120.500 -0.002 0.000 2.115 28 R HA 0.047 4.391 4.340 0.007 0.000 0.230 28 R C 1.716 177.992 176.300 -0.040 0.000 1.111 28 R CA 0.548 56.637 56.100 -0.017 0.000 0.976 28 R CB -0.065 30.238 30.300 0.006 0.000 0.870 28 R HN 0.151 nan 8.270 nan 0.000 0.445 29 I N 1.005 121.543 120.570 -0.053 0.000 2.179 29 I HA -0.234 3.940 4.170 0.007 0.000 0.242 29 I C 2.353 178.400 176.117 -0.116 0.000 1.088 29 I CA 1.334 62.591 61.300 -0.071 0.000 1.357 29 I CB -0.972 36.978 38.000 -0.083 0.000 1.051 29 I HN 0.134 nan 8.210 nan 0.000 0.409 30 R N 0.417 120.804 120.500 -0.189 0.000 2.103 30 R HA -0.165 4.180 4.340 0.007 0.000 0.242 30 R C 2.323 178.552 176.300 -0.118 0.000 1.142 30 R CA 1.466 57.454 56.100 -0.188 0.000 0.960 30 R CB -0.442 29.711 30.300 -0.245 0.000 0.858 30 R HN 0.359 nan 8.270 nan 0.000 0.439 31 I N 0.364 120.876 120.570 -0.096 0.000 2.252 31 I HA -0.278 3.897 4.170 0.007 0.000 0.245 31 I C 2.504 178.585 176.117 -0.061 0.000 1.102 31 I CA 1.023 62.274 61.300 -0.082 0.000 1.385 31 I CB -0.198 37.754 38.000 -0.081 0.000 1.064 31 I HN 0.136 nan 8.210 nan 0.000 0.414 32 M N -0.068 119.503 119.600 -0.048 0.000 2.117 32 M HA -0.194 4.291 4.480 0.007 0.000 0.262 32 M C 2.270 178.556 176.300 -0.022 0.000 1.065 32 M CA 1.580 56.865 55.300 -0.025 0.000 1.114 32 M CB -1.119 31.472 32.600 -0.014 0.000 1.361 32 M HN 0.274 nan 8.290 nan 0.000 0.408 33 E N 0.703 120.881 120.200 -0.037 0.000 2.031 33 E HA -0.196 4.158 4.350 0.007 0.000 0.193 33 E C 2.040 178.622 176.600 -0.030 0.000 0.994 33 E CA 1.144 57.525 56.400 -0.032 0.000 0.800 33 E CB -0.328 29.341 29.700 -0.051 0.000 0.752 33 E HN 0.318 nan 8.360 nan 0.000 0.447 34 L N 1.285 122.479 121.223 -0.048 0.000 2.043 34 L HA -0.193 4.151 4.340 0.007 0.000 0.212 34 L C 2.247 179.103 176.870 -0.023 0.000 1.075 34 L CA 1.564 56.375 54.840 -0.048 0.000 0.752 34 L CB -1.219 40.786 42.059 -0.089 0.000 0.891 34 L HN 0.160 nan 8.230 nan 0.000 0.432 35 L N 0.094 121.307 121.223 -0.016 0.000 2.275 35 L HA -0.094 4.250 4.340 0.007 0.000 0.215 35 L C 2.828 179.707 176.870 0.016 0.000 1.119 35 L CA 1.746 56.593 54.840 0.011 0.000 0.790 35 L CB -1.238 40.834 42.059 0.021 0.000 0.919 35 L HN 0.666 nan 8.230 nan 0.000 0.443 36 S N -2.326 113.378 115.700 0.007 0.000 2.436 36 S HA -0.068 4.406 4.470 0.007 0.000 0.228 36 S C 1.928 176.534 174.600 0.011 0.000 1.014 36 S CA 0.890 59.095 58.200 0.009 0.000 0.950 36 S CB -0.523 62.681 63.200 0.007 0.000 0.784 36 S HN 0.153 nan 8.310 nan 0.000 0.504 37 V N 0.502 120.423 119.914 0.011 0.000 2.323 37 V HA 0.160 4.284 4.120 0.007 0.000 0.244 37 V C 1.224 177.335 176.094 0.029 0.000 1.041 37 V CA 1.337 63.648 62.300 0.019 0.000 1.025 37 V CB -0.397 31.438 31.823 0.019 0.000 0.656 37 V HN 0.625 nan 8.190 nan 0.000 0.451 38 S N -0.975 114.748 115.700 0.038 0.000 2.586 38 S HA 0.246 4.720 4.470 0.007 0.000 0.296 38 S C -0.709 173.932 174.600 0.068 0.000 1.120 38 S CA -0.892 57.342 58.200 0.056 0.000 0.927 38 S CB 1.103 64.353 63.200 0.083 0.000 1.114 38 S HN 0.653 nan 8.310 nan 0.000 0.453 39 E N 3.094 123.330 120.200 0.061 0.000 2.485 39 E HA 0.425 4.779 4.350 0.007 0.000 0.266 39 E C 0.028 176.699 176.600 0.117 0.000 1.090 39 E CA -0.095 56.350 56.400 0.074 0.000 0.987 39 E CB 0.385 30.113 29.700 0.047 0.000 0.974 39 E HN 0.841 nan 8.360 nan 0.000 0.455 40 A N 1.703 124.610 122.820 0.144 0.000 2.594 40 A HA 0.442 4.766 4.320 0.007 0.000 0.296 40 A C -0.669 177.045 177.584 0.217 0.000 1.056 40 A CA -0.458 51.699 52.037 0.200 0.000 0.693 40 A CB 1.394 20.478 19.000 0.141 0.000 1.278 40 A HN 0.792 nan 8.150 nan 0.000 0.408 41 S N 0.523 116.355 115.700 0.220 0.000 2.601 41 S HA 0.432 4.906 4.470 0.007 0.000 0.271 41 S C 1.275 175.981 174.600 0.175 0.000 1.305 41 S CA -0.042 58.282 58.200 0.208 0.000 1.022 41 S CB 1.135 64.429 63.200 0.157 0.000 0.940 41 S HN 1.286 nan 8.310 nan 0.000 0.525 42 V N 2.793 122.804 119.914 0.161 0.000 2.250 42 V HA -0.245 3.879 4.120 0.007 0.000 0.253 42 V C 2.744 178.874 176.094 0.060 0.000 1.065 42 V CA 2.636 64.965 62.300 0.049 0.000 1.039 42 V CB -1.768 30.082 31.823 0.044 0.000 0.647 42 V HN 1.103 nan 8.190 nan 0.000 0.446 43 G N -1.331 107.526 108.800 0.096 0.000 2.440 43 G HA2 -0.363 3.601 3.960 0.007 0.000 0.218 43 G HA3 -0.363 3.601 3.960 0.007 0.000 0.218 43 G C 1.468 176.466 174.900 0.163 0.000 1.154 43 G CA 1.338 46.502 45.100 0.106 0.000 0.767 43 G HN 0.686 nan 8.290 nan 0.000 0.552 44 H N 0.588 119.702 119.070 0.072 0.000 2.395 44 H HA 0.167 4.727 4.556 0.006 0.000 0.299 44 H C 2.415 177.796 175.328 0.087 0.000 1.070 44 H CA 0.989 57.093 56.048 0.092 0.000 1.356 44 H CB -0.239 29.566 29.762 0.071 0.000 1.401 44 H HN 0.344 nan 8.280 nan 0.000 0.524 45 I N -0.577 119.916 120.570 -0.128 0.000 2.142 45 I HA -0.284 3.890 4.170 0.007 0.000 0.240 45 I C 2.749 178.811 176.117 -0.093 0.000 1.078 45 I CA 1.416 62.609 61.300 -0.179 0.000 1.343 45 I CB -0.560 37.366 38.000 -0.123 0.000 1.046 45 I HN 0.285 nan 8.210 nan 0.000 0.405 46 S N 0.168 115.855 115.700 -0.021 0.000 2.368 46 S HA -0.374 4.100 4.470 0.007 0.000 0.226 46 S C 2.229 176.848 174.600 0.033 0.000 1.044 46 S CA 2.361 60.569 58.200 0.012 0.000 1.062 46 S CB -0.449 62.776 63.200 0.041 0.000 0.931 46 S HN 0.597 nan 8.310 nan 0.000 0.440 47 H N 0.333 119.410 119.070 0.012 0.000 2.321 47 H HA 0.004 4.564 4.556 0.007 0.000 0.300 47 H C 2.266 177.605 175.328 0.018 0.000 1.087 47 H CA 2.408 58.477 56.048 0.036 0.000 1.319 47 H CB -0.643 29.174 29.762 0.091 0.000 1.379 47 H HN 0.420 nan 8.280 nan 0.000 0.501 48 Q N -0.007 119.701 119.800 -0.154 0.000 2.123 48 Q HA 0.034 4.378 4.340 0.007 0.000 0.199 48 Q C 1.886 177.777 176.000 -0.181 0.000 0.966 48 Q CA 1.565 57.243 55.803 -0.208 0.000 0.845 48 Q CB 0.016 28.631 28.738 -0.205 0.000 0.907 48 Q HN 0.610 nan 8.270 nan 0.000 0.439 49 L N -0.224 120.917 121.223 -0.138 0.000 2.607 49 L HA 0.207 4.551 4.340 0.007 0.000 0.228 49 L C 0.315 177.145 176.870 -0.068 0.000 1.123 49 L CA 0.041 54.823 54.840 -0.097 0.000 0.890 49 L CB -0.246 41.762 42.059 -0.086 0.000 1.103 49 L HN 0.381 nan 8.230 nan 0.000 0.468 50 N N 1.391 120.046 118.700 -0.076 0.000 2.727 50 N HA -0.177 4.567 4.740 0.007 0.000 0.251 50 N C -0.878 174.623 175.510 -0.015 0.000 1.040 50 N CA -0.082 52.944 53.050 -0.040 0.000 0.712 50 N CB -0.591 37.875 38.487 -0.035 0.000 0.912 50 N HN 0.257 nan 8.380 nan 0.000 0.545 51 L N 1.059 122.274 121.223 -0.014 0.000 2.370 51 L HA 0.443 4.787 4.340 0.007 0.000 0.266 51 L C 0.755 177.626 176.870 0.001 0.000 1.002 51 L CA -0.853 53.984 54.840 -0.005 0.000 0.818 51 L CB 1.852 43.904 42.059 -0.012 0.000 1.325 51 L HN 0.264 nan 8.230 nan 0.000 0.418 52 S N 0.741 116.444 115.700 0.005 0.000 2.584 52 S HA 0.098 4.572 4.470 0.007 0.000 0.270 52 S C 0.601 175.206 174.600 0.008 0.000 1.346 52 S CA -0.308 57.898 58.200 0.010 0.000 1.018 52 S CB 1.087 64.291 63.200 0.006 0.000 0.899 52 S HN 0.737 nan 8.310 nan 0.000 0.542 53 Q N 1.147 120.955 119.800 0.014 0.000 2.123 53 Q HA -0.085 4.259 4.340 0.007 0.000 0.199 53 Q C 2.523 178.529 176.000 0.010 0.000 0.966 53 Q CA 1.479 57.290 55.803 0.012 0.000 0.845 53 Q CB -0.334 28.418 28.738 0.024 0.000 0.907 53 Q HN 1.005 nan 8.270 nan 0.000 0.439 54 S N 0.755 116.464 115.700 0.015 0.000 2.383 54 S HA -0.205 4.269 4.470 0.007 0.000 0.227 54 S C 1.664 176.286 174.600 0.037 0.000 1.026 54 S CA 1.333 59.547 58.200 0.023 0.000 0.981 54 S CB -0.540 62.670 63.200 0.016 0.000 0.818 54 S HN 0.405 nan 8.310 nan 0.000 0.472 55 N N 1.160 119.872 118.700 0.020 0.000 2.058 55 N HA -0.134 4.610 4.740 0.007 0.000 0.191 55 N C 1.729 177.264 175.510 0.042 0.000 1.037 55 N CA 1.717 54.786 53.050 0.031 0.000 0.848 55 N CB -0.307 38.184 38.487 0.006 0.000 1.021 55 N HN 0.308 nan 8.380 nan 0.000 0.422 56 V N 1.050 120.962 119.914 -0.004 0.000 2.231 56 V HA -0.292 3.832 4.120 0.007 0.000 0.250 56 V C 2.403 178.443 176.094 -0.090 0.000 1.058 56 V CA 2.131 64.398 62.300 -0.054 0.000 1.022 56 V CB -0.900 30.879 31.823 -0.074 0.000 0.640 56 V HN 0.378 nan 8.190 nan 0.000 0.445 57 S N -1.302 114.359 115.700 -0.066 0.000 2.383 57 S HA -0.306 4.169 4.470 0.007 0.000 0.229 57 S C 1.891 176.461 174.600 -0.050 0.000 1.030 57 S CA 2.031 60.182 58.200 -0.081 0.000 1.002 57 S CB -0.560 62.630 63.200 -0.018 0.000 0.829 57 S HN 0.833 nan 8.310 nan 0.000 0.467 58 H N 1.507 120.541 119.070 -0.059 0.000 2.321 58 H HA -0.046 4.514 4.556 0.007 0.000 0.300 58 H C 2.237 177.534 175.328 -0.052 0.000 1.087 58 H CA 1.758 57.781 56.048 -0.042 0.000 1.319 58 H CB -0.060 29.686 29.762 -0.027 0.000 1.379 58 H HN 0.179 nan 8.280 nan 0.000 0.501 59 Q N 0.134 119.931 119.800 -0.004 0.000 2.167 59 Q HA -0.063 4.281 4.340 0.007 0.000 0.202 59 Q C 2.660 178.581 176.000 -0.131 0.000 0.970 59 Q CA 0.871 56.645 55.803 -0.047 0.000 0.855 59 Q CB -0.184 28.552 28.738 -0.003 0.000 0.911 59 Q HN 0.527 nan 8.270 nan 0.000 0.438 60 L N 0.776 121.888 121.223 -0.185 0.000 2.093 60 L HA -0.144 4.201 4.340 0.007 0.000 0.208 60 L C 2.556 179.334 176.870 -0.154 0.000 1.085 60 L CA 1.227 55.916 54.840 -0.252 0.000 0.755 60 L CB -0.352 41.359 42.059 -0.580 0.000 0.904 60 L HN 0.206 nan 8.230 nan 0.000 0.435 61 K N 0.410 120.717 120.400 -0.156 0.000 2.097 61 K HA -0.217 4.107 4.320 0.007 0.000 0.205 61 K C 2.190 178.708 176.600 -0.136 0.000 1.050 61 K CA 1.181 57.397 56.287 -0.119 0.000 0.938 61 K CB -0.105 32.315 32.500 -0.133 0.000 0.718 61 K HN 0.094 nan 8.250 nan 0.000 0.442 62 L N 1.900 123.009 121.223 -0.190 0.000 1.994 62 L HA -0.107 4.237 4.340 0.007 0.000 0.208 62 L C 2.030 178.854 176.870 -0.076 0.000 1.071 62 L CA 1.605 56.361 54.840 -0.139 0.000 0.745 62 L CB -0.628 41.343 42.059 -0.146 0.000 0.892 62 L HN 0.248 nan 8.230 nan 0.000 0.431 63 L N -0.333 120.849 121.223 -0.069 0.000 2.131 63 L HA -0.224 4.121 4.340 0.007 0.000 0.210 63 L C 2.619 179.469 176.870 -0.034 0.000 1.092 63 L CA 1.706 56.523 54.840 -0.039 0.000 0.759 63 L CB -0.605 41.433 42.059 -0.035 0.000 0.903 63 L HN 0.361 nan 8.230 nan 0.000 0.435 64 K N 0.023 120.396 120.400 -0.046 0.000 2.228 64 K HA -0.125 4.199 4.320 0.007 0.000 0.202 64 K C 2.310 178.817 176.600 -0.155 0.000 1.051 64 K CA 1.115 57.355 56.287 -0.079 0.000 0.960 64 K CB 0.061 32.546 32.500 -0.026 0.000 0.743 64 K HN 0.297 nan 8.250 nan 0.000 0.458 65 S N 0.103 115.749 115.700 -0.091 0.000 2.442 65 S HA -0.087 4.387 4.470 0.007 0.000 0.236 65 S C 1.383 175.994 174.600 0.019 0.000 1.007 65 S CA 0.964 59.127 58.200 -0.062 0.000 0.965 65 S CB -0.144 63.033 63.200 -0.040 0.000 0.773 65 S HN 0.200 nan 8.310 nan 0.000 0.504 66 V N -2.831 117.111 119.914 0.047 0.000 2.988 66 V HA 0.469 4.593 4.120 0.007 0.000 0.356 66 V C 0.153 176.386 176.094 0.232 0.000 1.380 66 V CA -0.553 61.844 62.300 0.161 0.000 1.184 66 V CB -1.864 29.990 31.823 0.051 0.000 1.204 66 V HN 0.605 nan 8.190 nan 0.000 0.530 67 H N -0.289 118.772 119.070 -0.017 0.000 2.791 67 H HA -0.171 4.389 4.556 0.006 0.000 0.302 67 H C 0.894 176.215 175.328 -0.011 0.000 1.198 67 H CA 1.107 57.150 56.048 -0.010 0.000 1.145 67 H CB -1.339 28.416 29.762 -0.012 0.000 1.385 67 H HN 0.500 nan 8.280 nan 0.000 0.409 68 L N -0.072 121.184 121.223 0.056 0.000 2.354 68 L HA 0.098 4.442 4.340 0.007 0.000 0.212 68 L C 1.238 178.128 176.870 0.034 0.000 1.091 68 L CA 0.785 55.644 54.840 0.032 0.000 0.828 68 L CB 0.636 42.698 42.059 0.006 0.000 0.973 68 L HN 0.207 nan 8.230 nan 0.000 0.461 69 V N -2.209 117.725 119.914 0.034 0.000 2.876 69 V HA 0.558 4.682 4.120 0.007 0.000 0.312 69 V C -0.816 175.309 176.094 0.053 0.000 1.085 69 V CA -0.824 61.516 62.300 0.066 0.000 0.945 69 V CB 1.946 33.839 31.823 0.117 0.000 1.017 69 V HN 0.238 nan 8.190 nan 0.000 0.428 70 K N 3.090 123.517 120.400 0.045 0.000 2.378 70 K HA 1.001 5.325 4.320 0.007 0.000 0.244 70 K C -0.830 175.695 176.600 -0.125 0.000 1.039 70 K CA -0.620 55.652 56.287 -0.025 0.000 0.863 70 K CB 2.546 35.024 32.500 -0.037 0.000 1.326 70 K HN 1.487 nan 8.250 nan 0.000 0.460 71 A N 1.063 123.732 122.820 -0.252 0.000 2.422 71 A HA 0.558 4.882 4.320 0.007 0.000 0.302 71 A C -1.549 175.858 177.584 -0.295 0.000 1.041 71 A CA -0.798 50.929 52.037 -0.516 0.000 0.708 71 A CB 1.712 20.180 19.000 -0.886 0.000 1.257 71 A HN 0.697 nan 8.150 nan 0.000 0.414 72 K N 1.459 121.703 120.400 -0.260 0.000 2.427 72 K HA 0.420 4.744 4.320 0.007 0.000 0.252 72 K C -0.640 175.882 176.600 -0.130 0.000 0.931 72 K CA -0.715 55.482 56.287 -0.150 0.000 0.793 72 K CB 1.626 34.065 32.500 -0.101 0.000 1.211 72 K HN 0.779 nan 8.250 nan 0.000 0.426 73 R N 2.998 123.443 120.500 -0.091 0.000 2.404 73 R HA 0.025 4.369 4.340 0.007 0.000 0.315 73 R C -0.678 175.595 176.300 -0.045 0.000 1.032 73 R CA 0.485 56.548 56.100 -0.062 0.000 0.992 73 R CB 0.561 30.835 30.300 -0.045 0.000 0.959 73 R HN 0.532 nan 8.270 nan 0.000 0.428 74 Q N 1.957 121.736 119.800 -0.036 0.000 2.394 74 Q HA 0.288 4.632 4.340 0.007 0.000 0.261 74 Q C 0.245 176.237 176.000 -0.014 0.000 1.023 74 Q CA 0.108 55.897 55.803 -0.023 0.000 0.720 74 Q CB 2.066 30.791 28.738 -0.021 0.000 1.241 74 Q HN 0.956 nan 8.270 nan 0.000 0.483 75 G N 1.676 110.469 108.800 -0.012 0.000 2.536 75 G HA2 -0.435 3.529 3.960 0.007 0.000 0.280 75 G HA3 -0.435 3.529 3.960 0.007 0.000 0.280 75 G C 0.578 175.474 174.900 -0.006 0.000 1.152 75 G CA 0.671 45.766 45.100 -0.008 0.000 0.970 75 G HN 0.576 nan 8.290 nan 0.000 0.549 76 Q N 0.444 120.244 119.800 -0.001 0.000 1.984 76 Q HA 0.254 4.598 4.340 0.007 0.000 0.196 76 Q C 2.239 178.244 176.000 0.007 0.000 0.975 76 Q CA 1.757 57.562 55.803 0.003 0.000 0.827 76 Q CB -0.175 28.567 28.738 0.006 0.000 0.894 76 Q HN 1.014 nan 8.270 nan 0.000 0.438 77 S N -0.209 115.500 115.700 0.015 0.000 2.669 77 S HA 0.397 4.871 4.470 0.007 0.000 0.270 77 S C 0.130 174.739 174.600 0.015 0.000 1.225 77 S CA -0.867 57.350 58.200 0.029 0.000 0.991 77 S CB 0.912 64.143 63.200 0.051 0.000 0.987 77 S HN 0.202 nan 8.310 nan 0.000 0.552 78 M N 1.786 121.399 119.600 0.022 0.000 2.216 78 M HA 0.393 4.877 4.480 0.007 0.000 0.356 78 M C -0.626 175.647 176.300 -0.045 0.000 1.205 78 M CA -0.261 55.005 55.300 -0.057 0.000 1.122 78 M CB 0.534 33.070 32.600 -0.105 0.000 1.571 78 M HN 0.558 nan 8.290 nan 0.000 0.464 79 I N 3.646 124.138 120.570 -0.129 0.000 2.330 79 I HA 0.279 4.453 4.170 0.007 0.000 0.289 79 I C -0.579 175.419 176.117 -0.198 0.000 1.001 79 I CA -0.623 60.644 61.300 -0.056 0.000 1.193 79 I CB 0.723 38.713 38.000 -0.018 0.000 1.345 79 I HN 0.560 nan 8.210 nan 0.000 0.461 80 Y N 4.144 124.449 120.300 0.009 0.000 2.307 80 Y HA 0.401 4.955 4.550 0.006 0.000 0.324 80 Y C 0.921 176.821 175.900 -0.001 0.000 1.238 80 Y CA 0.124 58.223 58.100 -0.003 0.000 1.280 80 Y CB 1.611 40.066 38.460 -0.008 0.000 1.248 80 Y HN 0.625 nan 8.280 nan 0.000 0.508 81 S N 1.367 117.128 115.700 0.102 0.000 2.579 81 S HA 0.512 4.986 4.470 0.007 0.000 0.272 81 S C -1.550 173.087 174.600 0.062 0.000 1.141 81 S CA -1.079 57.161 58.200 0.066 0.000 0.843 81 S CB 1.152 64.364 63.200 0.020 0.000 1.122 81 S HN 0.377 nan 8.310 nan 0.000 0.468 82 L N 2.425 123.673 121.223 0.042 0.000 2.559 82 L HA 0.144 4.489 4.340 0.007 0.000 0.282 82 L C 1.641 178.525 176.870 0.023 0.000 1.232 82 L CA 0.671 55.529 54.840 0.030 0.000 0.885 82 L CB -0.236 41.833 42.059 0.017 0.000 1.131 82 L HN 1.033 nan 8.230 nan 0.000 0.498 83 D N 0.576 120.994 120.400 0.030 0.000 2.104 83 D HA -0.119 4.525 4.640 0.007 0.000 0.194 83 D C 0.250 176.562 176.300 0.020 0.000 0.994 83 D CA 2.036 56.056 54.000 0.034 0.000 0.830 83 D CB 0.361 41.198 40.800 0.061 0.000 0.959 83 D HN 0.810 nan 8.370 nan 0.000 0.452 84 D N -2.417 117.988 120.400 0.009 0.000 2.838 84 D HA 0.014 4.658 4.640 0.007 0.000 0.334 84 D C 0.709 176.951 176.300 -0.097 0.000 1.315 84 D CA -0.680 53.294 54.000 -0.043 0.000 0.917 84 D CB -0.255 40.527 40.800 -0.031 0.000 1.435 84 D HN 0.063 nan 8.370 nan 0.000 0.517 85 I N -0.257 120.176 120.570 -0.229 0.000 2.394 85 I HA -0.182 3.992 4.170 0.007 0.000 0.251 85 I C 1.636 177.625 176.117 -0.214 0.000 1.136 85 I CA 1.116 62.276 61.300 -0.233 0.000 1.425 85 I CB -0.145 37.683 38.000 -0.287 0.000 1.079 85 I HN 0.361 nan 8.210 nan 0.000 0.425 86 H N -0.691 118.381 119.070 0.003 0.000 2.353 86 H HA -0.156 4.402 4.556 0.003 0.000 0.300 86 H C 2.234 177.561 175.328 -0.002 0.000 1.090 86 H CA 1.806 57.854 56.048 -0.000 0.000 1.327 86 H CB -0.309 29.448 29.762 -0.009 0.000 1.383 86 H HN 0.199 nan 8.280 nan 0.000 0.508 87 V N 0.865 120.834 119.914 0.092 0.000 2.379 87 V HA -0.224 3.900 4.120 0.007 0.000 0.245 87 V C 2.645 178.759 176.094 0.032 0.000 1.044 87 V CA 1.456 63.784 62.300 0.047 0.000 1.036 87 V CB -0.955 30.888 31.823 0.033 0.000 0.664 87 V HN 0.583 nan 8.190 nan 0.000 0.453 88 A N 0.046 122.874 122.820 0.014 0.000 1.908 88 A HA -0.258 4.066 4.320 0.007 0.000 0.218 88 A C 2.407 180.005 177.584 0.023 0.000 1.181 88 A CA 2.757 54.800 52.037 0.010 0.000 0.627 88 A CB -1.015 17.978 19.000 -0.011 0.000 0.818 88 A HN 0.510 nan 8.150 nan 0.000 0.445 89 T N -0.421 114.149 114.554 0.028 0.000 2.701 89 T HA -0.146 4.208 4.350 0.007 0.000 0.263 89 T C 1.952 176.693 174.700 0.069 0.000 1.040 89 T CA 1.463 63.590 62.100 0.045 0.000 1.147 89 T CB -0.329 68.570 68.868 0.052 0.000 0.865 89 T HN 0.503 nan 8.240 nan 0.000 0.426 90 M N 0.603 120.251 119.600 0.080 0.000 2.113 90 M HA -0.190 4.294 4.480 0.007 0.000 0.255 90 M C 2.252 178.610 176.300 0.098 0.000 1.073 90 M CA 1.891 57.251 55.300 0.099 0.000 1.091 90 M CB -0.405 32.248 32.600 0.089 0.000 1.309 90 M HN 0.254 nan 8.290 nan 0.000 0.407 91 L N 0.651 121.919 121.223 0.075 0.000 1.994 91 L HA -0.209 4.135 4.340 0.007 0.000 0.208 91 L C 2.256 179.168 176.870 0.069 0.000 1.071 91 L CA 2.000 56.881 54.840 0.068 0.000 0.745 91 L CB -0.565 41.520 42.059 0.044 0.000 0.892 91 L HN 0.265 nan 8.230 nan 0.000 0.431 92 K N -1.130 119.307 120.400 0.062 0.000 2.147 92 K HA -0.168 4.156 4.320 0.007 0.000 0.205 92 K C 2.104 178.769 176.600 0.108 0.000 1.049 92 K CA 1.255 57.583 56.287 0.067 0.000 0.936 92 K CB -0.131 32.393 32.500 0.040 0.000 0.722 92 K HN 0.432 nan 8.250 nan 0.000 0.446 93 Q N 0.045 119.912 119.800 0.112 0.000 2.083 93 Q HA -0.059 4.285 4.340 0.007 0.000 0.198 93 Q C 2.261 178.364 176.000 0.172 0.000 0.969 93 Q CA 1.315 57.212 55.803 0.157 0.000 0.838 93 Q CB -0.193 28.622 28.738 0.130 0.000 0.900 93 Q HN 0.304 nan 8.270 nan 0.000 0.436 94 A N 1.055 123.947 122.820 0.119 0.000 1.883 94 A HA -0.189 4.136 4.320 0.007 0.000 0.217 94 A C 2.072 179.717 177.584 0.102 0.000 1.186 94 A CA 1.387 53.478 52.037 0.090 0.000 0.624 94 A CB -0.553 18.492 19.000 0.075 0.000 0.822 94 A HN 0.234 nan 8.150 nan 0.000 0.444 95 I N -0.662 119.968 120.570 0.100 0.000 2.226 95 I HA -0.204 3.970 4.170 0.007 0.000 0.245 95 I C 2.275 178.457 176.117 0.108 0.000 1.100 95 I CA 1.908 63.258 61.300 0.083 0.000 1.374 95 I CB -1.013 37.030 38.000 0.072 0.000 1.057 95 I HN 0.589 nan 8.210 nan 0.000 0.413 96 H N -0.569 118.537 119.070 0.059 0.000 2.321 96 H HA -0.239 4.324 4.556 0.012 0.000 0.300 96 H C 2.395 177.749 175.328 0.043 0.000 1.087 96 H CA 2.381 58.472 56.048 0.072 0.000 1.319 96 H CB -0.302 29.523 29.762 0.104 0.000 1.379 96 H HN 0.482 nan 8.280 nan 0.000 0.501 97 H N -0.349 118.638 119.070 -0.140 0.000 2.319 97 H HA -0.089 4.470 4.556 0.004 0.000 0.299 97 H C 2.206 177.231 175.328 -0.505 0.000 1.092 97 H CA 2.046 57.838 56.048 -0.427 0.000 1.302 97 H CB -0.446 29.187 29.762 -0.215 0.000 1.373 97 H HN 0.454 nan 8.280 nan 0.000 0.497 98 A N 0.110 122.870 122.820 -0.099 0.000 2.024 98 A HA -0.212 4.112 4.320 0.007 0.000 0.220 98 A C 2.197 179.693 177.584 -0.147 0.000 1.164 98 A CA 1.792 53.770 52.037 -0.098 0.000 0.643 98 A CB -0.406 18.587 19.000 -0.010 0.000 0.806 98 A HN 0.511 nan 8.150 nan 0.000 0.451 99 N N -0.518 118.089 118.700 -0.155 0.000 2.250 99 N HA -0.033 4.711 4.740 0.007 0.000 0.181 99 N C 0.795 176.224 175.510 -0.135 0.000 1.017 99 N CA 1.159 54.147 53.050 -0.104 0.000 0.866 99 N CB -0.332 38.142 38.487 -0.021 0.000 0.985 99 N HN 0.842 nan 8.380 nan 0.000 0.429 100 H N -0.022 118.874 119.070 -0.290 0.000 2.546 100 H HA 0.465 5.024 4.556 0.005 0.000 0.365 100 H C -2.575 172.615 175.328 -0.230 0.000 1.220 100 H CA -2.264 53.607 56.048 -0.295 0.000 1.386 100 H CB -0.330 29.158 29.762 -0.457 0.000 1.510 100 H HN -0.048 nan 8.280 nan 0.000 0.591 101 P HA 0.299 nan 4.420 nan 0.000 0.297 101 P C -1.316 176.038 177.300 0.090 0.000 1.319 101 P CA -0.776 62.370 63.100 0.076 0.000 0.810 101 P CB 1.222 32.930 31.700 0.013 0.000 0.947 102 K N 2.451 122.878 120.400 0.046 0.000 2.422 102 K HA 0.577 4.901 4.320 0.007 0.000 0.251 102 K C -0.225 176.385 176.600 0.017 0.000 0.933 102 K CA -0.864 55.447 56.287 0.040 0.000 0.798 102 K CB 2.559 35.077 32.500 0.031 0.000 1.238 102 K HN 0.406 nan 8.250 nan 0.000 0.428 103 E N 0.000 120.210 120.200 0.017 0.000 2.725 103 E HA 0.000 4.354 4.350 0.007 0.000 0.291 103 E CA 0.000 56.406 56.400 0.010 0.000 0.976 103 E CB 0.000 29.703 29.700 0.004 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440