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 1r0o_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLCSICGDRA SGKHYGVYSC EGCKGFFKRT VRKDLTYACR ENRNCIIDKR DATA SEQUENCE QRNRCQYCRY QKCLTCGMKR EAVQEE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.000 5 H C 0.000 175.256 175.328 -0.121 0.000 0.000 5 H CA 0.000 55.919 56.048 -0.214 0.000 0.000 5 H CB 0.000 29.498 29.762 -0.440 0.000 0.000 6 L N 0.906 122.125 121.223 -0.007 0.000 2.333 6 L HA 0.395 4.735 4.340 -0.000 0.000 0.269 6 L C 0.013 176.923 176.870 0.067 0.000 1.010 6 L CA -0.917 53.935 54.840 0.020 0.000 0.818 6 L CB 2.118 44.169 42.059 -0.012 0.000 1.306 6 L HN 0.562 nan 8.230 nan 0.000 0.430 7 C N 1.149 120.497 119.300 0.080 0.000 2.648 7 C HA 0.098 4.558 4.460 -0.000 0.000 0.415 7 C C 1.860 176.895 174.990 0.074 0.000 1.366 7 C CA 0.013 59.092 59.018 0.102 0.000 1.756 7 C CB 0.120 27.910 27.740 0.082 0.000 2.549 7 C HN 0.972 nan 8.230 nan 0.000 0.597 8 S N 4.161 119.914 115.700 0.089 0.000 2.522 8 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 8 S C 1.217 175.838 174.600 0.035 0.000 0.986 8 S CA 0.737 58.972 58.200 0.057 0.000 0.929 8 S CB -0.275 62.965 63.200 0.067 0.000 0.769 8 S HN 0.768 nan 8.310 nan 0.000 0.529 9 I N 1.587 122.180 120.570 0.040 0.000 2.429 9 I HA 0.061 4.231 4.170 -0.000 0.000 0.247 9 I C 2.414 178.544 176.117 0.022 0.000 1.099 9 I CA 0.693 62.010 61.300 0.029 0.000 1.422 9 I CB -0.176 37.849 38.000 0.042 0.000 1.112 9 I HN 0.708 nan 8.210 nan 0.000 0.430 10 C N -1.648 117.666 119.300 0.024 0.000 3.559 10 C HA 0.725 5.185 4.460 -0.000 0.000 0.314 10 C C 1.747 176.743 174.990 0.011 0.000 1.419 10 C CA -0.100 58.924 59.018 0.011 0.000 1.775 10 C CB 0.134 27.875 27.740 0.002 0.000 2.430 10 C HN 0.677 nan 8.230 nan 0.000 0.686 11 G N 1.355 110.166 108.800 0.018 0.000 2.176 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 11 G C -0.316 174.593 174.900 0.015 0.000 0.979 11 G CA 0.549 45.656 45.100 0.013 0.000 0.641 11 G HN 0.694 nan 8.290 nan 0.000 0.530 12 D N 0.008 120.421 120.400 0.022 0.000 2.358 12 D HA 0.387 5.027 4.640 -0.000 0.000 0.244 12 D C 0.979 177.300 176.300 0.034 0.000 1.163 12 D CA -0.706 53.307 54.000 0.023 0.000 0.945 12 D CB 0.449 41.264 40.800 0.024 0.000 1.152 12 D HN 0.376 nan 8.370 nan 0.000 0.451 13 R N 0.829 121.347 120.500 0.031 0.000 2.458 13 R HA 0.386 4.726 4.340 -0.000 0.000 0.303 13 R C -0.602 175.735 176.300 0.060 0.000 1.013 13 R CA -0.338 55.784 56.100 0.037 0.000 1.026 13 R CB 0.089 30.405 30.300 0.026 0.000 0.948 13 R HN 0.366 nan 8.270 nan 0.000 0.417 14 A N 2.834 125.703 122.820 0.082 0.000 2.252 14 A HA 0.416 4.736 4.320 -0.000 0.000 0.305 14 A C -0.113 177.534 177.584 0.105 0.000 1.097 14 A CA -0.341 51.774 52.037 0.131 0.000 0.849 14 A CB 1.110 20.228 19.000 0.196 0.000 1.142 14 A HN 0.866 nan 8.150 nan 0.000 0.499 15 S N -1.099 114.687 115.700 0.143 0.000 3.041 15 S HA 0.579 5.049 4.470 -0.000 0.000 0.250 15 S C 0.176 174.812 174.600 0.059 0.000 0.898 15 S CA 0.156 58.404 58.200 0.080 0.000 1.100 15 S CB -0.359 62.894 63.200 0.089 0.000 1.149 15 S HN 2.410 nan 8.310 nan 0.000 0.540 16 G N 1.418 110.240 108.800 0.036 0.000 2.362 16 G HA2 0.233 4.193 3.960 -0.000 0.000 0.288 16 G HA3 0.233 4.193 3.960 -0.000 0.000 0.288 16 G C -0.829 173.868 174.900 -0.339 0.000 1.305 16 G CA -0.757 44.224 45.100 -0.198 0.000 0.910 16 G HN 0.002 nan 8.290 nan 0.000 0.518 17 K N 0.078 120.115 120.400 -0.605 0.000 2.355 17 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 17 K C 0.039 176.369 176.600 -0.449 0.000 1.039 17 K CA -0.207 55.744 56.287 -0.561 0.000 1.075 17 K CB 0.118 32.261 32.500 -0.596 0.000 0.870 17 K HN 0.645 nan 8.250 nan 0.000 0.540 18 H N 1.319 120.246 119.070 -0.239 0.000 2.645 18 H HA -0.218 4.338 4.556 -0.000 0.000 0.254 18 H C 0.017 175.145 175.328 -0.333 0.000 0.719 18 H CA 1.388 57.185 56.048 -0.418 0.000 1.356 18 H CB -1.117 28.388 29.762 -0.428 0.000 1.241 18 H HN 0.379 nan 8.280 nan 0.000 0.487 19 Y N -0.190 120.151 120.300 0.068 0.000 4.236 19 Y HA -0.326 4.224 4.550 0.000 0.000 0.220 19 Y C 1.782 177.642 175.900 -0.067 0.000 1.115 19 Y CA 1.319 59.435 58.100 0.027 0.000 1.811 19 Y CB -1.650 36.839 38.460 0.049 0.000 1.581 19 Y HN 1.107 nan 8.280 nan 0.000 0.643 20 G N -1.492 107.300 108.800 -0.013 0.000 2.238 20 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 20 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 20 G C -0.154 174.664 174.900 -0.136 0.000 0.996 20 G CA 0.042 45.100 45.100 -0.070 0.000 0.632 20 G HN 1.345 nan 8.290 nan 0.000 0.503 21 V N -2.695 117.136 119.914 -0.140 0.000 2.925 21 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 21 V C 0.092 176.114 176.094 -0.119 0.000 1.104 21 V CA -2.111 60.105 62.300 -0.141 0.000 0.954 21 V CB 1.464 33.248 31.823 -0.064 0.000 1.022 21 V HN 0.484 nan 8.190 nan 0.000 0.427 22 Y N 3.605 123.897 120.300 -0.013 0.000 2.834 22 Y HA 0.430 4.980 4.550 -0.000 0.000 0.355 22 Y C 1.255 177.182 175.900 0.045 0.000 1.287 22 Y CA 1.359 59.470 58.100 0.018 0.000 1.647 22 Y CB -0.155 38.333 38.460 0.047 0.000 1.221 22 Y HN 1.006 nan 8.280 nan 0.000 0.519 23 S N 2.009 117.846 115.700 0.228 0.000 2.627 23 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 23 S C -0.300 174.445 174.600 0.242 0.000 1.127 23 S CA -1.201 57.126 58.200 0.210 0.000 0.863 23 S CB 0.921 64.226 63.200 0.175 0.000 1.121 23 S HN 0.773 nan 8.310 nan 0.000 0.479 24 C N 0.555 119.944 119.300 0.148 0.000 2.403 24 C HA 0.631 5.091 4.460 -0.000 0.000 0.361 24 C C 1.868 176.881 174.990 0.038 0.000 1.274 24 C CA -0.488 58.590 59.018 0.101 0.000 2.433 24 C CB 0.022 27.803 27.740 0.069 0.000 2.323 24 C HN 0.942 nan 8.230 nan 0.000 0.614 25 E N 1.245 121.445 120.200 0.000 0.000 2.097 25 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 25 E C 2.177 178.781 176.600 0.005 0.000 1.000 25 E CA 2.103 58.471 56.400 -0.052 0.000 0.804 25 E CB -0.857 28.831 29.700 -0.020 0.000 0.740 25 E HN 1.015 nan 8.360 nan 0.000 0.454 26 G N 0.813 109.637 108.800 0.039 0.000 2.453 26 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 26 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 26 G C 1.966 176.953 174.900 0.146 0.000 1.201 26 G CA 1.121 46.264 45.100 0.072 0.000 0.784 26 G HN 0.329 nan 8.290 nan 0.000 0.545 27 C N 0.518 119.902 119.300 0.140 0.000 2.413 27 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 27 C C 2.783 177.967 174.990 0.324 0.000 1.265 27 C CA 1.250 60.409 59.018 0.235 0.000 1.752 27 C CB -0.633 27.204 27.740 0.162 0.000 1.998 27 C HN 0.631 nan 8.230 nan 0.000 0.489 28 K N 1.036 121.558 120.400 0.204 0.000 2.002 28 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 28 K C 2.185 178.980 176.600 0.325 0.000 1.048 28 K CA 2.010 58.438 56.287 0.235 0.000 0.930 28 K CB -0.726 31.662 32.500 -0.186 0.000 0.714 28 K HN 0.449 nan 8.250 nan 0.000 0.438 29 G N 0.832 109.747 108.800 0.192 0.000 2.469 29 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 29 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 29 G C 1.356 176.410 174.900 0.256 0.000 1.150 29 G CA 0.873 46.087 45.100 0.189 0.000 0.763 29 G HN 0.436 nan 8.290 nan 0.000 0.561 30 F N 0.604 120.650 119.950 0.159 0.000 2.102 30 F HA 0.057 4.584 4.527 -0.001 0.000 0.298 30 F C 2.177 178.119 175.800 0.237 0.000 1.105 30 F CA 1.173 59.273 58.000 0.167 0.000 1.239 30 F CB -0.481 38.611 39.000 0.153 0.000 0.991 30 F HN 0.125 nan 8.300 nan 0.000 0.474 31 F N 1.456 121.471 119.950 0.108 0.000 2.095 31 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 31 F C 2.585 178.313 175.800 -0.120 0.000 1.104 31 F CA 2.337 60.340 58.000 0.003 0.000 1.232 31 F CB -0.775 38.313 39.000 0.147 0.000 0.987 31 F HN -0.020 nan 8.300 nan 0.000 0.475 32 K N 0.184 120.604 120.400 0.035 0.000 2.020 32 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 32 K C 2.342 178.826 176.600 -0.194 0.000 1.050 32 K CA 1.899 58.117 56.287 -0.115 0.000 0.929 32 K CB -0.235 32.361 32.500 0.160 0.000 0.714 32 K HN 0.221 nan 8.250 nan 0.000 0.443 33 R N -0.176 120.253 120.500 -0.119 0.000 2.091 33 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 33 R C 2.402 178.546 176.300 -0.261 0.000 1.136 33 R CA 1.939 57.957 56.100 -0.136 0.000 0.959 33 R CB -0.597 29.673 30.300 -0.049 0.000 0.856 33 R HN 0.325 nan 8.270 nan 0.000 0.437 34 T N 0.808 115.112 114.554 -0.415 0.000 2.699 34 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 34 T C 2.012 176.385 174.700 -0.545 0.000 1.036 34 T CA 1.582 63.344 62.100 -0.563 0.000 1.147 34 T CB -0.184 68.194 68.868 -0.818 0.000 0.862 34 T HN 0.021 nan 8.240 nan 0.000 0.446 35 V N 1.269 120.856 119.914 -0.544 0.000 2.302 35 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 35 V C 2.732 178.644 176.094 -0.304 0.000 1.036 35 V CA 1.209 63.238 62.300 -0.452 0.000 1.020 35 V CB -0.492 31.010 31.823 -0.535 0.000 0.657 35 V HN 0.252 nan 8.190 nan 0.000 0.453 36 R N 1.362 121.708 120.500 -0.257 0.000 2.134 36 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 36 R C 1.804 178.014 176.300 -0.149 0.000 1.143 36 R CA 1.495 57.495 56.100 -0.167 0.000 0.957 36 R CB -0.562 29.666 30.300 -0.121 0.000 0.867 36 R HN 0.517 nan 8.270 nan 0.000 0.441 37 K N 0.930 121.228 120.400 -0.170 0.000 2.372 37 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 37 K C -0.098 176.387 176.600 -0.192 0.000 1.022 37 K CA -0.353 55.844 56.287 -0.149 0.000 1.125 37 K CB -0.016 32.410 32.500 -0.124 0.000 0.855 37 K HN 0.040 nan 8.250 nan 0.000 0.524 38 D N 1.754 122.010 120.400 -0.241 0.000 3.218 38 D HA -0.186 4.454 4.640 -0.000 0.000 0.213 38 D C -0.920 175.189 176.300 -0.320 0.000 1.192 38 D CA 0.607 54.441 54.000 -0.277 0.000 0.940 38 D CB -0.686 39.996 40.800 -0.198 0.000 0.841 38 D HN 0.251 nan 8.370 nan 0.000 0.391 39 L N 1.827 122.770 121.223 -0.466 0.000 2.334 39 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 39 L C 0.939 177.344 176.870 -0.775 0.000 1.036 39 L CA -0.675 53.819 54.840 -0.576 0.000 0.807 39 L CB 2.051 43.716 42.059 -0.657 0.000 1.231 39 L HN 0.010 nan 8.230 nan 0.000 0.438 40 T N 0.802 114.985 114.554 -0.619 0.000 2.792 40 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 40 T C -0.924 173.541 174.700 -0.391 0.000 0.990 40 T CA -0.368 61.455 62.100 -0.462 0.000 0.960 40 T CB 0.699 69.449 68.868 -0.195 0.000 0.939 40 T HN 0.145 nan 8.240 nan 0.000 0.439 41 Y N 0.869 121.202 120.300 0.056 0.000 2.568 41 Y HA 0.767 5.317 4.550 -0.001 0.000 0.327 41 Y C 0.288 176.382 175.900 0.323 0.000 1.163 41 Y CA -1.536 56.668 58.100 0.172 0.000 1.219 41 Y CB 1.291 39.879 38.460 0.213 0.000 1.308 41 Y HN 0.713 nan 8.280 nan 0.000 0.503 42 A N 0.220 123.292 122.820 0.419 0.000 2.381 42 A HA 0.506 4.826 4.320 -0.000 0.000 0.299 42 A C -1.355 176.264 177.584 0.058 0.000 1.049 42 A CA -0.745 51.393 52.037 0.168 0.000 0.715 42 A CB 0.596 19.644 19.000 0.080 0.000 1.222 42 A HN 0.904 nan 8.150 nan 0.000 0.428 43 C N 3.205 122.375 119.300 -0.215 0.000 2.499 43 C HA 0.377 4.837 4.460 -0.000 0.000 0.386 43 C C 1.558 176.493 174.990 -0.092 0.000 1.293 43 C CA -0.348 58.586 59.018 -0.139 0.000 1.884 43 C CB -0.480 27.087 27.740 -0.288 0.000 2.509 43 C HN 0.936 nan 8.230 nan 0.000 0.566 44 R N 2.365 122.847 120.500 -0.031 0.000 2.307 44 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 44 R C 1.041 177.324 176.300 -0.029 0.000 1.000 44 R CA 0.607 56.693 56.100 -0.023 0.000 1.023 44 R CB 0.270 30.567 30.300 -0.004 0.000 0.908 44 R HN 0.762 nan 8.270 nan 0.000 0.473 45 E N 0.049 120.228 120.200 -0.035 0.000 3.868 45 E HA 0.179 4.529 4.350 -0.000 0.000 0.331 45 E C 0.424 176.997 176.600 -0.045 0.000 0.699 45 E CA -0.186 56.197 56.400 -0.028 0.000 1.672 45 E CB -0.090 29.602 29.700 -0.013 0.000 2.271 45 E HN -0.048 nan 8.360 nan 0.000 0.482 46 N N 0.021 118.700 118.700 -0.035 0.000 1.862 46 N HA 0.300 5.040 4.740 -0.000 0.000 0.179 46 N C 0.010 175.487 175.510 -0.055 0.000 1.263 46 N CA 0.003 53.029 53.050 -0.040 0.000 1.036 46 N CB 0.512 38.992 38.487 -0.011 0.000 1.292 46 N HN -0.021 nan 8.380 nan 0.000 0.382 47 R N 0.109 120.613 120.500 0.007 0.000 2.481 47 R HA 0.228 4.568 4.340 -0.000 0.000 0.396 47 R C -0.925 175.441 176.300 0.109 0.000 0.950 47 R CA -0.017 56.130 56.100 0.078 0.000 1.095 47 R CB -0.117 30.249 30.300 0.111 0.000 1.472 47 R HN 0.427 nan 8.270 nan 0.000 0.628 48 N N -0.605 118.137 118.700 0.069 0.000 2.377 48 N HA 0.056 4.796 4.740 -0.000 0.000 0.259 48 N C -0.137 175.401 175.510 0.046 0.000 1.332 48 N CA -0.299 52.785 53.050 0.058 0.000 0.877 48 N CB -0.020 38.490 38.487 0.039 0.000 1.299 48 N HN -0.032 nan 8.380 nan 0.000 0.501 49 C N 1.238 120.572 119.300 0.055 0.000 2.679 49 C HA 0.135 4.595 4.460 -0.000 0.000 0.417 49 C C 2.508 177.516 174.990 0.029 0.000 1.302 49 C CA -0.555 58.486 59.018 0.038 0.000 1.973 49 C CB -0.102 27.664 27.740 0.043 0.000 2.715 49 C HN 0.381 nan 8.230 nan 0.000 0.628 50 I N 2.502 123.081 120.570 0.015 0.000 2.074 50 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 50 I C 1.347 177.466 176.117 0.004 0.000 1.037 50 I CA 1.799 63.104 61.300 0.008 0.000 1.301 50 I CB -0.699 37.302 38.000 0.000 0.000 1.016 50 I HN 0.597 nan 8.210 nan 0.000 0.400 51 I N 2.310 122.876 120.570 -0.006 0.000 7.907 51 I HA -0.255 3.915 4.170 -0.000 0.000 0.126 51 I C -0.151 175.958 176.117 -0.013 0.000 1.799 51 I CA 0.535 61.825 61.300 -0.017 0.000 2.135 51 I CB -1.946 36.051 38.000 -0.005 0.000 3.645 51 I HN 0.492 nan 8.210 nan 0.000 0.198 52 D N 4.846 125.234 120.400 -0.020 0.000 2.798 52 D HA 0.352 4.992 4.640 -0.000 0.000 0.308 52 D C 0.887 177.176 176.300 -0.018 0.000 1.187 52 D CA -0.355 53.638 54.000 -0.013 0.000 1.033 52 D CB 0.450 41.246 40.800 -0.008 0.000 1.445 52 D HN 0.374 nan 8.370 nan 0.000 0.550 53 K N -0.371 120.023 120.400 -0.010 0.000 2.360 53 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 53 K C 1.234 177.824 176.600 -0.017 0.000 1.046 53 K CA 0.995 57.276 56.287 -0.011 0.000 0.940 53 K CB 0.007 32.505 32.500 -0.003 0.000 0.748 53 K HN 0.277 nan 8.250 nan 0.000 0.465 54 R N 0.345 120.835 120.500 -0.017 0.000 2.123 54 R HA 0.096 4.436 4.340 -0.000 0.000 0.209 54 R C 1.838 178.122 176.300 -0.027 0.000 1.078 54 R CA 0.690 56.779 56.100 -0.019 0.000 1.028 54 R CB 0.038 30.330 30.300 -0.013 0.000 0.939 54 R HN 0.223 nan 8.270 nan 0.000 0.463 55 Q N 0.830 120.613 119.800 -0.029 0.000 2.282 55 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 55 Q C 1.479 177.445 176.000 -0.057 0.000 0.878 55 Q CA -0.176 55.605 55.803 -0.036 0.000 0.944 55 Q CB 0.728 29.450 28.738 -0.026 0.000 1.100 55 Q HN 0.282 nan 8.270 nan 0.000 0.509 56 R N 0.598 121.057 120.500 -0.069 0.000 2.204 56 R HA -0.155 4.185 4.340 -0.000 0.000 0.253 56 R C 0.777 176.971 176.300 -0.176 0.000 1.172 56 R CA 1.533 57.565 56.100 -0.113 0.000 0.994 56 R CB -0.415 29.816 30.300 -0.115 0.000 0.874 56 R HN 0.160 nan 8.270 nan 0.000 0.462 57 N N 0.548 119.159 118.700 -0.147 0.000 2.383 57 N HA 0.038 4.778 4.740 -0.000 0.000 0.192 57 N C 0.922 176.361 175.510 -0.118 0.000 1.141 57 N CA 0.170 53.121 53.050 -0.165 0.000 0.851 57 N CB 0.185 38.602 38.487 -0.116 0.000 0.976 57 N HN 0.370 nan 8.380 nan 0.000 0.465 58 R N -0.288 120.159 120.500 -0.089 0.000 2.200 58 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 58 R C 0.224 176.496 176.300 -0.048 0.000 1.033 58 R CA 0.318 56.385 56.100 -0.055 0.000 1.000 58 R CB 0.236 30.515 30.300 -0.035 0.000 0.906 58 R HN 0.037 nan 8.270 nan 0.000 0.462 59 C N 0.599 119.860 119.300 -0.065 0.000 2.679 59 C HA 0.220 4.680 4.460 -0.000 0.000 0.354 59 C C 1.186 176.131 174.990 -0.076 0.000 1.067 59 C CA -0.729 58.273 59.018 -0.026 0.000 1.317 59 C CB 1.258 29.022 27.740 0.040 0.000 1.843 59 C HN 0.450 nan 8.230 nan 0.000 0.459 60 Q N 2.022 121.733 119.800 -0.150 0.000 2.119 60 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 60 Q C 1.247 177.219 176.000 -0.048 0.000 0.972 60 Q CA 1.889 57.485 55.803 -0.346 0.000 0.847 60 Q CB 0.080 28.284 28.738 -0.889 0.000 0.903 60 Q HN 0.954 nan 8.270 nan 0.000 0.433 61 Y N 0.290 120.616 120.300 0.042 0.000 2.114 61 Y HA -0.320 4.231 4.550 0.002 0.000 0.284 61 Y C 2.266 178.312 175.900 0.244 0.000 1.143 61 Y CA 1.576 59.833 58.100 0.262 0.000 1.135 61 Y CB -0.333 38.251 38.460 0.206 0.000 0.980 61 Y HN 0.109 nan 8.280 nan 0.000 0.499 62 C N 0.545 120.076 119.300 0.386 0.000 2.435 62 C HA -0.095 4.365 4.460 -0.000 0.000 0.279 62 C C 2.785 177.857 174.990 0.138 0.000 1.321 62 C CA 1.226 60.398 59.018 0.256 0.000 1.752 62 C CB -1.315 26.543 27.740 0.196 0.000 1.959 62 C HN 0.562 nan 8.230 nan 0.000 0.500 63 R N -0.447 120.116 120.500 0.105 0.000 2.062 63 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 63 R C 2.311 178.804 176.300 0.322 0.000 1.136 63 R CA 1.761 57.907 56.100 0.076 0.000 0.948 63 R CB -0.636 29.506 30.300 -0.264 0.000 0.845 63 R HN 0.571 nan 8.270 nan 0.000 0.430 64 Y N 1.712 122.264 120.300 0.419 0.000 2.097 64 Y HA -0.293 4.256 4.550 -0.000 0.000 0.282 64 Y C 2.381 178.388 175.900 0.178 0.000 1.152 64 Y CA 1.827 60.172 58.100 0.407 0.000 1.136 64 Y CB -0.327 38.325 38.460 0.319 0.000 0.975 64 Y HN 0.139 nan 8.280 nan 0.000 0.498 65 Q N 0.594 120.389 119.800 -0.007 0.000 2.112 65 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 65 Q C 2.305 178.255 176.000 -0.083 0.000 0.987 65 Q CA 2.084 57.809 55.803 -0.130 0.000 0.858 65 Q CB -0.556 28.133 28.738 -0.081 0.000 0.905 65 Q HN 0.520 nan 8.270 nan 0.000 0.420 66 K N -0.236 120.161 120.400 -0.004 0.000 2.211 66 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 66 K C 2.126 178.706 176.600 -0.033 0.000 1.050 66 K CA 0.835 57.120 56.287 -0.002 0.000 0.945 66 K CB 0.014 32.531 32.500 0.028 0.000 0.732 66 K HN 0.166 nan 8.250 nan 0.000 0.451 67 C N 0.437 119.715 119.300 -0.037 0.000 2.453 67 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 67 C C 2.331 177.186 174.990 -0.225 0.000 1.262 67 C CA 0.222 59.175 59.018 -0.108 0.000 1.718 67 C CB -0.657 27.087 27.740 0.007 0.000 2.031 67 C HN 0.449 nan 8.230 nan 0.000 0.480 68 L N 1.349 122.424 121.223 -0.247 0.000 2.017 68 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 68 L C 2.959 179.755 176.870 -0.122 0.000 1.073 68 L CA 2.666 57.384 54.840 -0.204 0.000 0.745 68 L CB -1.513 40.402 42.059 -0.239 0.000 0.894 68 L HN 0.532 nan 8.230 nan 0.000 0.432 69 T N -4.966 109.534 114.554 -0.091 0.000 2.962 69 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 69 T C 1.862 176.533 174.700 -0.047 0.000 1.088 69 T CA 1.150 63.219 62.100 -0.051 0.000 1.127 69 T CB -0.991 67.861 68.868 -0.025 0.000 0.883 69 T HN 0.311 nan 8.240 nan 0.000 0.493 70 C N 0.915 120.178 119.300 -0.062 0.000 2.576 70 C HA 0.592 5.052 4.460 -0.000 0.000 0.267 70 C C 2.328 177.281 174.990 -0.062 0.000 1.364 70 C CA 0.023 59.012 59.018 -0.048 0.000 1.723 70 C CB -1.376 26.340 27.740 -0.039 0.000 1.778 70 C HN 0.955 nan 8.230 nan 0.000 0.572 71 G N -0.307 108.442 108.800 -0.086 0.000 2.278 71 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 71 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 71 G C 0.218 175.042 174.900 -0.127 0.000 1.000 71 G CA -0.324 44.727 45.100 -0.083 0.000 0.635 71 G HN 0.414 nan 8.290 nan 0.000 0.495 72 M N 2.284 121.745 119.600 -0.231 0.000 2.338 72 M HA 0.187 4.667 4.480 -0.000 0.000 0.360 72 M C 0.721 176.850 176.300 -0.285 0.000 1.547 72 M CA 0.977 56.028 55.300 -0.415 0.000 1.001 72 M CB 0.181 32.186 32.600 -0.991 0.000 2.008 72 M HN 0.457 nan 8.290 nan 0.000 0.464 73 K N 4.021 124.376 120.400 -0.075 0.000 2.207 73 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 73 K C -0.564 176.183 176.600 0.245 0.000 0.941 73 K CA -1.042 55.295 56.287 0.084 0.000 0.825 73 K CB 2.107 34.638 32.500 0.051 0.000 1.119 73 K HN 0.539 nan 8.250 nan 0.000 0.430 74 R N 1.169 121.824 120.500 0.258 0.000 2.915 74 R HA -0.023 4.317 4.340 -0.000 0.000 0.148 74 R C 0.018 176.372 176.300 0.090 0.000 0.743 74 R CA 0.289 56.481 56.100 0.153 0.000 1.502 74 R CB -0.214 30.113 30.300 0.044 0.000 0.627 74 R HN 0.926 nan 8.270 nan 0.000 0.563 75 E N -1.518 118.701 120.200 0.032 0.000 5.006 75 E HA -0.345 4.005 4.350 -0.000 0.000 0.214 75 E C 1.079 177.718 176.600 0.064 0.000 0.970 75 E CA 1.786 58.208 56.400 0.037 0.000 1.705 75 E CB -1.417 28.308 29.700 0.042 0.000 1.789 75 E HN 0.641 nan 8.360 nan 0.000 0.384 76 A N 0.582 123.470 122.820 0.114 0.000 2.206 76 A HA 0.256 4.576 4.320 -0.000 0.000 0.211 76 A C 0.764 178.484 177.584 0.227 0.000 1.158 76 A CA 0.631 52.792 52.037 0.206 0.000 0.761 76 A CB 0.484 19.692 19.000 0.347 0.000 0.801 76 A HN 0.055 nan 8.150 nan 0.000 0.473 77 V N 1.846 121.785 119.914 0.042 0.000 2.333 77 V HA 0.164 4.284 4.120 -0.000 0.000 0.274 77 V C 0.102 176.192 176.094 -0.007 0.000 1.028 77 V CA -0.539 61.739 62.300 -0.037 0.000 0.851 77 V CB 0.759 32.405 31.823 -0.295 0.000 1.000 77 V HN 0.625 nan 8.190 nan 0.000 0.456 78 Q N 2.874 122.701 119.800 0.045 0.000 2.335 78 Q HA 0.719 5.059 4.340 -0.000 0.000 0.180 78 Q C 0.275 176.273 176.000 -0.003 0.000 1.101 78 Q CA 0.012 55.829 55.803 0.023 0.000 1.165 78 Q CB 0.419 29.183 28.738 0.043 0.000 1.220 78 Q HN 0.851 nan 8.270 nan 0.000 0.626 79 E N -0.544 119.652 120.200 -0.006 0.000 2.347 79 E HA 0.494 4.844 4.350 -0.000 0.000 0.285 79 E C -0.320 176.273 176.600 -0.013 0.000 0.925 79 E CA -0.120 56.268 56.400 -0.020 0.000 0.779 79 E CB 0.358 30.034 29.700 -0.041 0.000 1.233 79 E HN 0.810 nan 8.360 nan 0.000 0.414 80 E N 0.000 120.193 120.200 -0.011 0.000 2.725 80 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 80 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 80 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440