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 1kx3_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.591 177.584 0.012 0.000 1.274 14 A CA 0.000 52.043 52.037 0.011 0.000 0.836 14 A CB 0.000 19.006 19.000 0.011 0.000 0.831 15 K N 1.417 121.826 120.400 0.014 0.000 2.206 15 K HA 0.667 4.987 4.320 0.000 0.000 0.264 15 K C 0.552 177.164 176.600 0.019 0.000 0.967 15 K CA 0.387 56.684 56.287 0.015 0.000 0.844 15 K CB 1.112 33.621 32.500 0.015 0.000 1.099 15 K HN 1.018 nan 8.250 nan 0.000 0.441 16 T N 1.042 115.608 114.554 0.020 0.000 2.932 16 T HA 0.093 4.443 4.350 0.000 0.000 0.312 16 T C 1.088 175.807 174.700 0.031 0.000 1.071 16 T CA -0.079 62.036 62.100 0.025 0.000 1.128 16 T CB 0.708 69.591 68.868 0.024 0.000 0.984 16 T HN 0.662 nan 8.240 nan 0.000 0.549 17 R N 1.443 121.966 120.500 0.039 0.000 2.120 17 R HA -0.084 4.256 4.340 0.000 0.000 0.234 17 R C 2.868 179.193 176.300 0.041 0.000 1.123 17 R CA 1.497 57.623 56.100 0.043 0.000 0.975 17 R CB -0.509 29.826 30.300 0.058 0.000 0.866 17 R HN 0.717 nan 8.270 nan 0.000 0.446 18 S N 0.550 116.277 115.700 0.045 0.000 2.356 18 S HA -0.166 4.304 4.470 0.000 0.000 0.223 18 S C 2.118 176.742 174.600 0.039 0.000 1.032 18 S CA 1.780 60.011 58.200 0.050 0.000 1.005 18 S CB -0.210 63.023 63.200 0.056 0.000 0.867 18 S HN 0.508 nan 8.310 nan 0.000 0.449 19 S N 2.252 117.971 115.700 0.032 0.000 2.368 19 S HA -0.095 4.375 4.470 0.000 0.000 0.225 19 S C 1.777 176.390 174.600 0.020 0.000 1.030 19 S CA 0.803 59.018 58.200 0.025 0.000 0.999 19 S CB -0.452 62.760 63.200 0.021 0.000 0.844 19 S HN 0.416 nan 8.310 nan 0.000 0.459 20 R N 1.558 122.071 120.500 0.021 0.000 2.120 20 R HA 0.089 4.429 4.340 0.000 0.000 0.234 20 R C 2.433 178.741 176.300 0.013 0.000 1.123 20 R CA 1.276 57.386 56.100 0.017 0.000 0.975 20 R CB -0.569 29.743 30.300 0.019 0.000 0.866 20 R HN 0.595 nan 8.270 nan 0.000 0.446 21 A N -0.060 122.770 122.820 0.016 0.000 2.218 21 A HA 0.225 4.545 4.320 0.000 0.000 0.209 21 A C 1.322 178.908 177.584 0.003 0.000 1.168 21 A CA 0.642 52.684 52.037 0.007 0.000 0.804 21 A CB 0.081 19.088 19.000 0.013 0.000 0.834 21 A HN 0.415 nan 8.150 nan 0.000 0.482 22 G N -0.800 108.007 108.800 0.012 0.000 2.198 22 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 22 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 22 G C -0.111 174.801 174.900 0.019 0.000 1.042 22 G CA 0.515 45.622 45.100 0.011 0.000 0.791 22 G HN 0.470 nan 8.290 nan 0.000 0.502 23 L N -1.130 120.115 121.223 0.037 0.000 2.322 23 L HA 0.529 4.869 4.340 0.000 0.000 0.269 23 L C 1.234 178.162 176.870 0.097 0.000 1.012 23 L CA -1.302 53.576 54.840 0.063 0.000 0.815 23 L CB 1.481 43.584 42.059 0.074 0.000 1.295 23 L HN -0.058 nan 8.230 nan 0.000 0.438 24 Q N 0.520 120.411 119.800 0.152 0.000 2.259 24 Q HA 0.190 4.530 4.340 0.000 0.000 0.201 24 Q C -0.020 176.124 176.000 0.239 0.000 0.938 24 Q CA 0.685 56.595 55.803 0.178 0.000 0.872 24 Q CB 0.151 29.016 28.738 0.211 0.000 0.971 24 Q HN 0.335 nan 8.270 nan 0.000 0.494 25 F N 3.287 123.245 119.950 0.012 0.000 2.506 25 F HA 0.124 4.651 4.527 0.000 0.000 0.351 25 F C -1.593 174.218 175.800 0.019 0.000 1.136 25 F CA -2.470 55.539 58.000 0.016 0.000 1.298 25 F CB 0.150 39.160 39.000 0.018 0.000 1.145 25 F HN -0.071 nan 8.300 nan 0.000 0.593 26 P HA 0.047 nan 4.420 nan 0.000 0.271 26 P C 0.716 178.066 177.300 0.083 0.000 1.380 26 P CA 0.224 63.348 63.100 0.040 0.000 0.992 26 P CB 0.717 32.403 31.700 -0.024 0.000 1.230 27 V N 4.600 124.569 119.914 0.092 0.000 2.255 27 V HA -0.237 3.883 4.120 0.000 0.000 0.247 27 V C 2.796 178.955 176.094 0.110 0.000 1.051 27 V CA 2.835 65.191 62.300 0.094 0.000 1.018 27 V CB -1.583 30.286 31.823 0.076 0.000 0.641 27 V HN 0.582 nan 8.190 nan 0.000 0.445 28 G N -0.512 108.345 108.800 0.096 0.000 2.476 28 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 28 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 28 G C 1.716 176.677 174.900 0.102 0.000 1.164 28 G CA 1.192 46.354 45.100 0.104 0.000 0.768 28 G HN 0.468 nan 8.290 nan 0.000 0.560 29 R N -0.171 120.371 120.500 0.071 0.000 2.092 29 R HA -0.007 4.333 4.340 0.000 0.000 0.231 29 R C 2.590 178.945 176.300 0.092 0.000 1.119 29 R CA 1.361 57.497 56.100 0.060 0.000 0.970 29 R CB -0.330 29.985 30.300 0.026 0.000 0.864 29 R HN 0.262 nan 8.270 nan 0.000 0.440 30 V N 0.546 120.525 119.914 0.108 0.000 2.427 30 V HA -0.224 3.896 4.120 0.000 0.000 0.248 30 V C 2.334 178.523 176.094 0.159 0.000 1.051 30 V CA 1.952 64.323 62.300 0.119 0.000 1.048 30 V CB -0.768 31.123 31.823 0.113 0.000 0.666 30 V HN 0.466 nan 8.190 nan 0.000 0.456 31 H N 0.758 119.862 119.070 0.056 0.000 2.321 31 H HA -0.122 4.434 4.556 0.000 0.000 0.300 31 H C 2.478 177.841 175.328 0.058 0.000 1.087 31 H CA 2.255 58.335 56.048 0.053 0.000 1.319 31 H CB -0.140 29.649 29.762 0.044 0.000 1.379 31 H HN 0.275 nan 8.280 nan 0.000 0.501 32 R N 0.122 120.719 120.500 0.160 0.000 2.083 32 R HA -0.099 4.241 4.340 0.000 0.000 0.237 32 R C 2.628 178.988 176.300 0.100 0.000 1.137 32 R CA 1.539 57.678 56.100 0.065 0.000 0.951 32 R CB -0.303 30.019 30.300 0.037 0.000 0.851 32 R HN 0.313 nan 8.270 nan 0.000 0.434 33 L N 0.728 122.023 121.223 0.120 0.000 2.083 33 L HA -0.207 4.133 4.340 0.000 0.000 0.209 33 L C 2.510 179.513 176.870 0.222 0.000 1.083 33 L CA 1.086 56.010 54.840 0.141 0.000 0.752 33 L CB -0.395 41.740 42.059 0.127 0.000 0.899 33 L HN 0.283 nan 8.230 nan 0.000 0.433 34 L N -0.701 120.660 121.223 0.229 0.000 2.046 34 L HA -0.194 4.146 4.340 0.000 0.000 0.208 34 L C 2.886 179.950 176.870 0.323 0.000 1.077 34 L CA 1.269 56.291 54.840 0.303 0.000 0.747 34 L CB -0.428 41.744 42.059 0.188 0.000 0.896 34 L HN 0.193 nan 8.230 nan 0.000 0.432 35 R N 0.204 120.834 120.500 0.215 0.000 2.073 35 R HA -0.155 4.185 4.340 0.000 0.000 0.234 35 R C 2.038 178.381 176.300 0.071 0.000 1.134 35 R CA 1.312 57.490 56.100 0.130 0.000 0.952 35 R CB -0.178 30.155 30.300 0.056 0.000 0.850 35 R HN 0.318 nan 8.270 nan 0.000 0.433 36 K N -0.341 120.094 120.400 0.059 0.000 2.444 36 K HA 0.045 4.365 4.320 0.000 0.000 0.193 36 K C 1.580 178.151 176.600 -0.049 0.000 1.024 36 K CA 0.534 56.825 56.287 0.006 0.000 1.077 36 K CB 0.513 33.020 32.500 0.012 0.000 0.833 36 K HN 0.231 nan 8.250 nan 0.000 0.517 37 G N 1.018 109.781 108.800 -0.062 0.000 2.920 37 G HA2 -0.129 3.831 3.960 0.000 0.000 0.208 37 G HA3 -0.129 3.831 3.960 0.000 0.000 0.208 37 G C -0.123 174.343 174.900 -0.723 0.000 1.159 37 G CA -0.247 44.621 45.100 -0.387 0.000 0.784 37 G HN 0.364 nan 8.290 nan 0.000 0.535 38 N N -1.614 116.876 118.700 -0.351 0.000 2.740 38 N HA -0.225 4.515 4.740 0.000 0.000 0.248 38 N C 0.427 175.756 175.510 -0.302 0.000 1.062 38 N CA 0.538 53.433 53.050 -0.258 0.000 0.704 38 N CB -1.382 36.978 38.487 -0.212 0.000 0.968 38 N HN 0.578 nan 8.380 nan 0.000 0.547 39 Y N -0.905 119.406 120.300 0.019 0.000 2.397 39 Y HA 0.388 4.938 4.550 0.000 0.000 0.292 39 Y C 1.408 177.316 175.900 0.013 0.000 1.115 39 Y CA 0.733 58.843 58.100 0.016 0.000 1.208 39 Y CB 0.504 38.976 38.460 0.019 0.000 1.046 39 Y HN 0.358 nan 8.280 nan 0.000 0.552 40 A N -0.785 122.122 122.820 0.146 0.000 2.601 40 A HA 0.393 4.713 4.320 0.000 0.000 0.291 40 A C 0.199 177.820 177.584 0.062 0.000 1.075 40 A CA -0.665 51.425 52.037 0.089 0.000 0.671 40 A CB 0.815 19.869 19.000 0.090 0.000 1.277 40 A HN -0.029 nan 8.150 nan 0.000 0.417 41 E N 0.329 120.554 120.200 0.043 0.000 2.106 41 E HA -0.069 4.281 4.350 0.000 0.000 0.192 41 E C 0.335 176.961 176.600 0.044 0.000 0.984 41 E CA 1.139 57.559 56.400 0.033 0.000 0.806 41 E CB 0.051 29.764 29.700 0.023 0.000 0.750 41 E HN 0.524 nan 8.360 nan 0.000 0.458 42 R N -0.400 120.132 120.500 0.053 0.000 2.854 42 R HA 0.596 4.936 4.340 0.000 0.000 0.271 42 R C -0.976 175.375 176.300 0.084 0.000 0.994 42 R CA -0.692 55.447 56.100 0.065 0.000 0.945 42 R CB 2.561 32.890 30.300 0.049 0.000 1.194 42 R HN -0.212 nan 8.270 nan 0.000 0.476 43 V N 1.265 121.251 119.914 0.120 0.000 2.447 43 V HA 0.363 4.483 4.120 0.000 0.000 0.292 43 V C 0.427 176.582 176.094 0.101 0.000 1.021 43 V CA -0.898 61.477 62.300 0.124 0.000 0.850 43 V CB 1.675 33.632 31.823 0.224 0.000 1.005 43 V HN 0.982 nan 8.190 nan 0.000 0.426 44 G N 2.731 111.541 108.800 0.018 0.000 2.664 44 G HA2 0.407 4.367 3.960 0.000 0.000 0.242 44 G HA3 0.407 4.367 3.960 0.000 0.000 0.242 44 G C 1.125 175.979 174.900 -0.077 0.000 1.225 44 G CA 0.258 45.356 45.100 -0.003 0.000 0.849 44 G HN 1.043 nan 8.290 nan 0.000 0.581 45 A N 0.600 123.401 122.820 -0.031 0.000 1.933 45 A HA 0.056 4.376 4.320 0.000 0.000 0.218 45 A C 2.540 180.071 177.584 -0.089 0.000 1.175 45 A CA 2.244 54.249 52.037 -0.053 0.000 0.628 45 A CB -0.761 18.253 19.000 0.022 0.000 0.814 45 A HN 1.050 nan 8.150 nan 0.000 0.444 46 G N -0.996 107.776 108.800 -0.046 0.000 2.511 46 G HA2 0.164 4.125 3.960 0.000 0.000 0.217 46 G HA3 0.164 4.125 3.960 0.000 0.000 0.217 46 G C 1.622 176.516 174.900 -0.010 0.000 1.133 46 G CA 1.133 46.226 45.100 -0.011 0.000 0.792 46 G HN 0.721 nan 8.290 nan 0.000 0.539 47 A N 2.172 124.947 122.820 -0.074 0.000 1.873 47 A HA -0.055 4.265 4.320 0.000 0.000 0.218 47 A C 0.995 178.548 177.584 -0.051 0.000 1.193 47 A CA 2.077 54.068 52.037 -0.076 0.000 0.629 47 A CB -1.254 17.680 19.000 -0.111 0.000 0.826 47 A HN 0.404 nan 8.150 nan 0.000 0.447 48 P HA -0.064 nan 4.420 nan 0.000 0.220 48 P C 1.532 178.839 177.300 0.011 0.000 1.148 48 P CA 1.364 64.422 63.100 -0.070 0.000 0.803 48 P CB -0.161 31.442 31.700 -0.162 0.000 0.782 49 V N -0.780 119.140 119.914 0.010 0.000 2.283 49 V HA -0.229 3.891 4.120 0.000 0.000 0.243 49 V C 2.621 178.754 176.094 0.065 0.000 1.039 49 V CA 1.566 63.889 62.300 0.038 0.000 1.016 49 V CB -1.526 30.313 31.823 0.026 0.000 0.650 49 V HN -0.031 nan 8.190 nan 0.000 0.449 50 Y N 0.176 120.453 120.300 -0.038 0.000 2.128 50 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 50 Y C 2.384 178.265 175.900 -0.032 0.000 1.154 50 Y CA 2.055 60.132 58.100 -0.038 0.000 1.149 50 Y CB -0.108 38.325 38.460 -0.045 0.000 0.976 50 Y HN 0.218 nan 8.280 nan 0.000 0.505 51 L N 0.468 121.835 121.223 0.241 0.000 2.046 51 L HA -0.134 4.206 4.340 0.000 0.000 0.208 51 L C 2.413 179.337 176.870 0.090 0.000 1.077 51 L CA 2.119 57.047 54.840 0.146 0.000 0.747 51 L CB -1.380 40.720 42.059 0.068 0.000 0.896 51 L HN 0.261 nan 8.230 nan 0.000 0.432 52 A N -0.461 122.413 122.820 0.089 0.000 1.908 52 A HA -0.127 4.193 4.320 0.000 0.000 0.218 52 A C 2.458 180.043 177.584 0.002 0.000 1.181 52 A CA 1.937 54.043 52.037 0.114 0.000 0.627 52 A CB -1.184 17.905 19.000 0.149 0.000 0.818 52 A HN 0.584 nan 8.150 nan 0.000 0.445 53 A N -0.721 122.079 122.820 -0.033 0.000 1.933 53 A HA 0.017 4.337 4.320 0.000 0.000 0.218 53 A C 2.220 179.737 177.584 -0.112 0.000 1.175 53 A CA 1.740 53.715 52.037 -0.104 0.000 0.628 53 A CB -0.826 18.074 19.000 -0.166 0.000 0.814 53 A HN 0.381 nan 8.150 nan 0.000 0.444 54 V N 0.054 119.929 119.914 -0.065 0.000 2.358 54 V HA -0.223 3.897 4.120 0.000 0.000 0.246 54 V C 2.526 178.599 176.094 -0.036 0.000 1.047 54 V CA 1.847 64.151 62.300 0.006 0.000 1.035 54 V CB -0.659 31.214 31.823 0.083 0.000 0.658 54 V HN 0.572 nan 8.190 nan 0.000 0.452 55 L N -0.288 120.864 121.223 -0.119 0.000 2.093 55 L HA -0.177 4.163 4.340 0.000 0.000 0.208 55 L C 2.528 179.005 176.870 -0.655 0.000 1.085 55 L CA 1.763 56.465 54.840 -0.231 0.000 0.755 55 L CB -0.504 41.523 42.059 -0.054 0.000 0.904 55 L HN 0.413 nan 8.230 nan 0.000 0.435 56 E N -0.193 119.473 120.200 -0.890 0.000 2.028 56 E HA -0.285 4.065 4.350 0.000 0.000 0.191 56 E C 2.216 178.552 176.600 -0.440 0.000 0.988 56 E CA 1.345 57.116 56.400 -1.049 0.000 0.799 56 E CB -0.203 29.136 29.700 -0.601 0.000 0.755 56 E HN 0.411 nan 8.360 nan 0.000 0.447 57 Y N 1.259 121.369 120.300 -0.317 0.000 2.128 57 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 57 Y C 1.869 177.678 175.900 -0.151 0.000 1.154 57 Y CA 1.762 59.749 58.100 -0.189 0.000 1.149 57 Y CB -0.405 37.965 38.460 -0.151 0.000 0.976 57 Y HN 0.049 nan 8.280 nan 0.000 0.505 58 L N -0.788 120.168 121.223 -0.445 0.000 2.046 58 L HA -0.239 4.101 4.340 0.000 0.000 0.208 58 L C 2.387 179.057 176.870 -0.333 0.000 1.077 58 L CA 1.843 56.419 54.840 -0.440 0.000 0.747 58 L CB -0.930 41.024 42.059 -0.175 0.000 0.896 58 L HN 0.228 nan 8.230 nan 0.000 0.432 59 T N -0.112 114.279 114.554 -0.271 0.000 2.684 59 T HA -0.209 4.141 4.350 0.000 0.000 0.267 59 T C 2.010 176.623 174.700 -0.146 0.000 1.036 59 T CA 1.433 63.443 62.100 -0.150 0.000 1.148 59 T CB -0.269 68.542 68.868 -0.094 0.000 0.863 59 T HN 0.461 nan 8.240 nan 0.000 0.436 60 A N 1.308 124.009 122.820 -0.198 0.000 1.908 60 A HA -0.155 4.165 4.320 0.000 0.000 0.218 60 A C 2.201 179.678 177.584 -0.178 0.000 1.181 60 A CA 2.091 54.041 52.037 -0.146 0.000 0.627 60 A CB -0.659 18.268 19.000 -0.122 0.000 0.818 60 A HN 0.471 nan 8.150 nan 0.000 0.445 61 E N 0.319 120.325 120.200 -0.323 0.000 2.038 61 E HA -0.161 4.189 4.350 0.000 0.000 0.195 61 E C 1.748 178.255 176.600 -0.154 0.000 1.000 61 E CA 1.700 57.932 56.400 -0.280 0.000 0.803 61 E CB -0.365 29.067 29.700 -0.446 0.000 0.750 61 E HN 0.642 nan 8.360 nan 0.000 0.448 62 I N 0.022 120.508 120.570 -0.140 0.000 2.252 62 I HA -0.239 3.931 4.170 0.000 0.000 0.245 62 I C 2.282 178.374 176.117 -0.042 0.000 1.102 62 I CA 0.783 62.039 61.300 -0.074 0.000 1.385 62 I CB -0.251 37.715 38.000 -0.056 0.000 1.064 62 I HN 0.153 nan 8.210 nan 0.000 0.414 63 L N 0.387 121.586 121.223 -0.041 0.000 2.093 63 L HA -0.211 4.129 4.340 0.000 0.000 0.208 63 L C 2.605 179.464 176.870 -0.019 0.000 1.085 63 L CA 1.142 55.974 54.840 -0.013 0.000 0.755 63 L CB -0.541 41.516 42.059 -0.003 0.000 0.904 63 L HN 0.239 nan 8.230 nan 0.000 0.435 64 E N 1.096 121.274 120.200 -0.037 0.000 2.038 64 E HA -0.222 4.128 4.350 0.000 0.000 0.195 64 E C 2.119 178.703 176.600 -0.028 0.000 1.000 64 E CA 1.700 58.081 56.400 -0.032 0.000 0.803 64 E CB -0.367 29.308 29.700 -0.041 0.000 0.750 64 E HN 0.387 nan 8.360 nan 0.000 0.448 65 L N -0.158 121.046 121.223 -0.032 0.000 2.093 65 L HA -0.038 4.302 4.340 0.000 0.000 0.208 65 L C 2.558 179.417 176.870 -0.018 0.000 1.085 65 L CA 0.936 55.761 54.840 -0.025 0.000 0.755 65 L CB -0.610 41.434 42.059 -0.025 0.000 0.904 65 L HN 0.223 nan 8.230 nan 0.000 0.435 66 A N 0.632 123.449 122.820 -0.005 0.000 1.873 66 A HA -0.098 4.222 4.320 0.000 0.000 0.215 66 A C 2.443 180.024 177.584 -0.006 0.000 1.186 66 A CA 1.648 53.699 52.037 0.023 0.000 0.616 66 A CB -1.306 17.723 19.000 0.049 0.000 0.823 66 A HN 0.407 nan 8.150 nan 0.000 0.442 67 G N 0.118 108.912 108.800 -0.010 0.000 2.440 67 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 67 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 67 G C 1.372 176.231 174.900 -0.067 0.000 1.154 67 G CA 1.237 46.320 45.100 -0.028 0.000 0.767 67 G HN 0.529 nan 8.290 nan 0.000 0.552 68 N N 1.197 119.863 118.700 -0.057 0.000 2.166 68 N HA -0.053 4.687 4.740 0.000 0.000 0.186 68 N C 2.401 177.851 175.510 -0.100 0.000 1.019 68 N CA 1.278 54.290 53.050 -0.063 0.000 0.856 68 N CB -0.490 37.972 38.487 -0.042 0.000 0.993 68 N HN 0.337 nan 8.380 nan 0.000 0.426 69 A N 0.621 123.368 122.820 -0.121 0.000 1.929 69 A HA 0.139 4.459 4.320 0.000 0.000 0.216 69 A C 2.316 179.656 177.584 -0.406 0.000 1.176 69 A CA 1.603 53.534 52.037 -0.176 0.000 0.628 69 A CB -0.688 18.254 19.000 -0.095 0.000 0.816 69 A HN 0.293 nan 8.150 nan 0.000 0.444 70 A N -0.063 122.423 122.820 -0.557 0.000 1.902 70 A HA -0.158 4.162 4.320 0.000 0.000 0.217 70 A C 2.252 179.649 177.584 -0.311 0.000 1.181 70 A CA 1.679 53.255 52.037 -0.768 0.000 0.623 70 A CB -0.529 18.262 19.000 -0.349 0.000 0.818 70 A HN 0.550 nan 8.150 nan 0.000 0.443 71 R N -0.136 120.255 120.500 -0.183 0.000 2.080 71 R HA -0.192 4.148 4.340 0.000 0.000 0.236 71 R C 1.389 177.635 176.300 -0.091 0.000 1.137 71 R CA 2.041 58.080 56.100 -0.101 0.000 0.943 71 R CB -0.497 29.761 30.300 -0.069 0.000 0.846 71 R HN 0.457 nan 8.270 nan 0.000 0.431 72 D N 0.237 120.578 120.400 -0.099 0.000 2.221 72 D HA -0.147 4.493 4.640 0.000 0.000 0.204 72 D C 0.961 177.223 176.300 -0.063 0.000 0.982 72 D CA 1.016 54.975 54.000 -0.069 0.000 0.857 72 D CB -0.361 40.402 40.800 -0.062 0.000 0.934 72 D HN 0.402 nan 8.370 nan 0.000 0.475 73 N N 0.700 119.342 118.700 -0.097 0.000 2.322 73 N HA -0.039 4.702 4.740 0.000 0.000 0.194 73 N C -0.249 175.245 175.510 -0.027 0.000 1.126 73 N CA 0.109 53.128 53.050 -0.052 0.000 0.845 73 N CB 0.501 38.961 38.487 -0.046 0.000 0.976 73 N HN -0.050 nan 8.380 nan 0.000 0.475 74 K N 0.423 120.799 120.400 -0.041 0.000 3.167 74 K HA -0.141 4.179 4.320 0.000 0.000 0.272 74 K C -0.656 175.940 176.600 -0.006 0.000 1.137 74 K CA 0.849 57.125 56.287 -0.020 0.000 0.800 74 K CB -1.960 30.536 32.500 -0.006 0.000 1.253 74 K HN 0.405 nan 8.250 nan 0.000 0.497 75 K N -0.517 119.872 120.400 -0.020 0.000 2.375 75 K HA 0.372 4.692 4.320 0.000 0.000 0.249 75 K C 1.207 177.813 176.600 0.008 0.000 0.942 75 K CA -0.082 56.219 56.287 0.023 0.000 0.806 75 K CB 1.551 34.118 32.500 0.111 0.000 1.227 75 K HN 0.156 nan 8.250 nan 0.000 0.430 76 T N -1.695 112.877 114.554 0.030 0.000 3.022 76 T HA 0.089 4.439 4.350 0.000 0.000 0.250 76 T C 0.612 175.338 174.700 0.044 0.000 1.060 76 T CA 0.004 62.118 62.100 0.023 0.000 1.013 76 T CB 0.192 69.070 68.868 0.017 0.000 0.982 76 T HN 0.406 nan 8.240 nan 0.000 0.508 77 R N 1.097 121.643 120.500 0.076 0.000 2.343 77 R HA 0.563 4.903 4.340 0.000 0.000 0.320 77 R C -0.842 175.558 176.300 0.166 0.000 0.956 77 R CA -0.879 55.272 56.100 0.086 0.000 0.836 77 R CB 0.694 31.027 30.300 0.055 0.000 1.151 77 R HN 0.305 nan 8.270 nan 0.000 0.450 78 I N 7.205 127.870 120.570 0.158 0.000 2.533 78 I HA 0.078 4.249 4.170 0.000 0.000 0.284 78 I C 0.685 176.831 176.117 0.049 0.000 1.109 78 I CA 0.181 61.628 61.300 0.244 0.000 1.412 78 I CB 0.396 38.480 38.000 0.140 0.000 1.396 78 I HN 0.558 nan 8.210 nan 0.000 0.543 79 I N 4.342 124.800 120.570 -0.186 0.000 3.133 79 I HA 0.504 4.674 4.170 0.000 0.000 0.311 79 I C -2.224 173.761 176.117 -0.220 0.000 1.072 79 I CA -2.380 58.774 61.300 -0.244 0.000 1.015 79 I CB 0.981 38.784 38.000 -0.328 0.000 1.233 79 I HN 0.193 nan 8.210 nan 0.000 0.473 80 P HA -0.189 nan 4.420 nan 0.000 0.216 80 P C 1.448 178.698 177.300 -0.083 0.000 1.153 80 P CA 1.448 64.498 63.100 -0.083 0.000 0.858 80 P CB -0.041 31.623 31.700 -0.060 0.000 0.789 81 R N -0.213 120.203 120.500 -0.141 0.000 2.113 81 R HA -0.208 4.132 4.340 0.000 0.000 0.244 81 R C 2.105 178.420 176.300 0.024 0.000 1.142 81 R CA 2.013 58.067 56.100 -0.077 0.000 0.953 81 R CB -1.667 28.571 30.300 -0.102 0.000 0.860 81 R HN 0.393 nan 8.270 nan 0.000 0.438 82 H N -0.669 118.400 119.070 -0.002 0.000 2.389 82 H HA -0.026 4.530 4.556 0.000 0.000 0.299 82 H C 2.002 177.326 175.328 -0.005 0.000 1.081 82 H CA 1.187 57.232 56.048 -0.004 0.000 1.345 82 H CB -0.010 29.750 29.762 -0.004 0.000 1.393 82 H HN 0.136 nan 8.280 nan 0.000 0.520 83 L N 0.426 121.708 121.223 0.097 0.000 2.056 83 L HA -0.203 4.137 4.340 0.000 0.000 0.207 83 L C 2.727 179.618 176.870 0.035 0.000 1.078 83 L CA 1.149 56.019 54.840 0.050 0.000 0.749 83 L CB -0.287 41.786 42.059 0.024 0.000 0.901 83 L HN 0.252 nan 8.230 nan 0.000 0.433 84 Q N 0.695 120.512 119.800 0.029 0.000 2.050 84 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 84 Q C 2.167 178.183 176.000 0.027 0.000 0.980 84 Q CA 1.782 57.597 55.803 0.021 0.000 0.840 84 Q CB -0.363 28.383 28.738 0.013 0.000 0.898 84 Q HN 0.433 nan 8.270 nan 0.000 0.424 85 L N -0.097 121.152 121.223 0.045 0.000 2.042 85 L HA -0.177 4.163 4.340 0.000 0.000 0.210 85 L C 2.467 179.352 176.870 0.025 0.000 1.076 85 L CA 1.127 55.990 54.840 0.039 0.000 0.749 85 L CB -0.802 41.291 42.059 0.057 0.000 0.893 85 L HN 0.365 nan 8.230 nan 0.000 0.432 86 A N -0.477 122.360 122.820 0.029 0.000 1.898 86 A HA -0.127 4.193 4.320 0.000 0.000 0.216 86 A C 2.334 179.921 177.584 0.004 0.000 1.181 86 A CA 1.702 53.745 52.037 0.011 0.000 0.620 86 A CB -0.728 18.279 19.000 0.011 0.000 0.819 86 A HN 0.181 nan 8.150 nan 0.000 0.442 87 V N 0.608 120.526 119.914 0.006 0.000 2.270 87 V HA -0.200 3.921 4.120 0.000 0.000 0.245 87 V C 2.601 178.697 176.094 0.003 0.000 1.043 87 V CA 1.954 64.255 62.300 0.001 0.000 1.014 87 V CB -0.756 31.068 31.823 0.002 0.000 0.645 87 V HN 0.511 nan 8.190 nan 0.000 0.447 88 R N 0.560 121.064 120.500 0.007 0.000 2.189 88 R HA -0.022 4.318 4.340 0.000 0.000 0.223 88 R C 1.528 177.831 176.300 0.005 0.000 1.092 88 R CA 0.766 56.870 56.100 0.006 0.000 0.989 88 R CB -0.696 29.608 30.300 0.008 0.000 0.876 88 R HN 0.511 nan 8.270 nan 0.000 0.457 89 N N 1.178 119.881 118.700 0.005 0.000 2.398 89 N HA -0.052 4.689 4.740 0.000 0.000 0.188 89 N C -0.530 174.980 175.510 0.001 0.000 1.122 89 N CA 0.368 53.420 53.050 0.003 0.000 0.866 89 N CB 0.229 38.717 38.487 0.003 0.000 0.970 89 N HN 0.231 nan 8.380 nan 0.000 0.462 90 D N 0.398 120.798 120.400 0.000 0.000 2.349 90 D HA 0.064 4.704 4.640 0.000 0.000 0.232 90 D C 1.082 177.383 176.300 0.002 0.000 1.071 90 D CA -0.381 53.618 54.000 -0.001 0.000 0.832 90 D CB 1.525 42.322 40.800 -0.005 0.000 1.086 90 D HN -0.019 nan 8.370 nan 0.000 0.504 91 E N 2.861 123.063 120.200 0.003 0.000 2.086 91 E HA -0.292 4.058 4.350 0.000 0.000 0.200 91 E C 0.905 177.509 176.600 0.006 0.000 1.012 91 E CA 1.524 57.927 56.400 0.005 0.000 0.812 91 E CB 0.276 29.979 29.700 0.006 0.000 0.743 91 E HN 0.651 nan 8.360 nan 0.000 0.453 92 E N 0.186 120.391 120.200 0.008 0.000 2.046 92 E HA -0.149 4.202 4.350 0.000 0.000 0.190 92 E C 2.418 179.023 176.600 0.007 0.000 0.982 92 E CA 0.873 57.279 56.400 0.011 0.000 0.800 92 E CB -0.092 29.620 29.700 0.019 0.000 0.756 92 E HN 0.346 nan 8.360 nan 0.000 0.449 93 L N 1.312 122.536 121.223 0.000 0.000 2.083 93 L HA -0.197 4.143 4.340 0.000 0.000 0.209 93 L C 2.420 179.290 176.870 -0.001 0.000 1.083 93 L CA 1.030 55.867 54.840 -0.006 0.000 0.752 93 L CB -0.432 41.618 42.059 -0.016 0.000 0.899 93 L HN 0.159 nan 8.230 nan 0.000 0.433 94 N N 0.526 119.227 118.700 0.001 0.000 2.120 94 N HA -0.255 4.485 4.740 0.000 0.000 0.188 94 N C 1.817 177.330 175.510 0.005 0.000 1.024 94 N CA 1.539 54.591 53.050 0.003 0.000 0.852 94 N CB -0.013 38.477 38.487 0.004 0.000 1.003 94 N HN 0.171 nan 8.380 nan 0.000 0.424 95 K N -0.354 120.050 120.400 0.006 0.000 2.031 95 K HA -0.090 4.231 4.320 0.000 0.000 0.205 95 K C 1.950 178.555 176.600 0.008 0.000 1.049 95 K CA 0.879 57.170 56.287 0.007 0.000 0.939 95 K CB -0.306 32.199 32.500 0.008 0.000 0.717 95 K HN 0.202 nan 8.250 nan 0.000 0.438 96 L N 1.451 122.679 121.223 0.008 0.000 2.043 96 L HA -0.123 4.217 4.340 0.000 0.000 0.212 96 L C 1.318 178.193 176.870 0.008 0.000 1.075 96 L CA 1.728 56.573 54.840 0.009 0.000 0.752 96 L CB -0.147 41.917 42.059 0.008 0.000 0.891 96 L HN 0.199 nan 8.230 nan 0.000 0.432 97 L N -0.625 120.601 121.223 0.006 0.000 2.912 97 L HA 0.255 4.595 4.340 0.000 0.000 0.240 97 L C 1.912 178.785 176.870 0.006 0.000 1.262 97 L CA 0.267 55.111 54.840 0.006 0.000 1.058 97 L CB -0.689 41.372 42.059 0.004 0.000 1.383 97 L HN 0.294 nan 8.230 nan 0.000 0.512 98 G N 0.405 109.209 108.800 0.007 0.000 2.470 98 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 98 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 98 G C 1.434 176.339 174.900 0.007 0.000 1.121 98 G CA 0.248 45.352 45.100 0.007 0.000 0.766 98 G HN 0.385 nan 8.290 nan 0.000 0.553 99 R N -0.591 119.914 120.500 0.008 0.000 2.652 99 R HA 0.371 4.711 4.340 0.000 0.000 0.372 99 R C -0.901 175.404 176.300 0.009 0.000 1.104 99 R CA -0.219 55.885 56.100 0.008 0.000 1.072 99 R CB 1.282 31.587 30.300 0.009 0.000 1.367 99 R HN 0.135 nan 8.270 nan 0.000 0.577 100 V N 0.521 120.439 119.914 0.008 0.000 2.628 100 V HA 0.346 4.466 4.120 0.000 0.000 0.306 100 V C 0.058 176.155 176.094 0.007 0.000 1.045 100 V CA -0.540 61.765 62.300 0.008 0.000 0.905 100 V CB 2.287 34.115 31.823 0.009 0.000 0.997 100 V HN 0.082 nan 8.190 nan 0.000 0.436 101 T N 5.617 120.174 114.554 0.006 0.000 2.770 101 T HA 0.562 4.912 4.350 0.000 0.000 0.283 101 T C -0.186 174.516 174.700 0.003 0.000 0.988 101 T CA -0.112 61.991 62.100 0.004 0.000 0.957 101 T CB 0.681 69.552 68.868 0.004 0.000 0.930 101 T HN 0.371 nan 8.240 nan 0.000 0.443 102 I N 3.348 123.920 120.570 0.002 0.000 2.301 102 I HA 0.362 4.532 4.170 0.000 0.000 0.292 102 I C 1.061 177.176 176.117 -0.004 0.000 1.046 102 I CA -0.766 60.534 61.300 0.000 0.000 1.282 102 I CB 0.722 38.722 38.000 0.000 0.000 1.409 102 I HN 0.669 nan 8.210 nan 0.000 0.484 103 A N 6.202 129.020 122.820 -0.005 0.000 2.520 103 A HA 0.037 4.357 4.320 0.000 0.000 0.235 103 A C 0.928 178.503 177.584 -0.014 0.000 1.065 103 A CA 0.031 52.064 52.037 -0.008 0.000 0.764 103 A CB 0.138 19.133 19.000 -0.007 0.000 1.002 103 A HN 0.818 nan 8.150 nan 0.000 0.502 104 Q N -0.304 119.487 119.800 -0.015 0.000 2.457 104 Q HA -0.214 4.127 4.340 0.000 0.000 0.283 104 Q C 1.022 177.007 176.000 -0.026 0.000 1.234 104 Q CA 1.273 57.063 55.803 -0.022 0.000 0.877 104 Q CB -2.012 26.708 28.738 -0.029 0.000 1.250 104 Q HN 1.213 nan 8.270 nan 0.000 0.481 105 G N -1.026 107.764 108.800 -0.016 0.000 2.656 105 G HA2 0.358 4.319 3.960 0.000 0.000 0.211 105 G HA3 0.358 4.319 3.960 0.000 0.000 0.211 105 G C 0.862 175.759 174.900 -0.006 0.000 1.137 105 G CA 0.983 46.076 45.100 -0.013 0.000 0.802 105 G HN 0.927 nan 8.290 nan 0.000 0.527 106 G N -0.896 107.901 108.800 -0.005 0.000 2.645 106 G HA2 0.121 4.081 3.960 0.000 0.000 0.246 106 G HA3 0.121 4.081 3.960 0.000 0.000 0.246 106 G C 0.062 174.964 174.900 0.003 0.000 1.322 106 G CA 0.618 45.718 45.100 -0.001 0.000 0.898 106 G HN 1.558 nan 8.290 nan 0.000 0.573 107 V N -2.642 117.275 119.914 0.005 0.000 3.155 107 V HA 0.852 4.972 4.120 0.000 0.000 0.313 107 V C 0.745 176.845 176.094 0.009 0.000 1.162 107 V CA -1.304 61.000 62.300 0.007 0.000 1.048 107 V CB 1.689 33.515 31.823 0.005 0.000 1.092 107 V HN 1.083 nan 8.190 nan 0.000 0.447 108 L N 1.520 122.748 121.223 0.009 0.000 2.397 108 L HA 0.412 4.752 4.340 0.000 0.000 0.271 108 L C -2.102 174.773 176.870 0.008 0.000 1.148 108 L CA -1.310 53.536 54.840 0.010 0.000 0.825 108 L CB 0.557 42.621 42.059 0.009 0.000 1.117 108 L HN 0.515 nan 8.230 nan 0.000 0.456 109 P HA 0.096 nan 4.420 nan 0.000 0.266 109 P C -1.009 176.294 177.300 0.006 0.000 1.215 109 P CA 0.280 63.385 63.100 0.007 0.000 0.763 109 P CB 0.364 32.068 31.700 0.008 0.000 0.806 110 N N 3.271 121.974 118.700 0.005 0.000 2.648 110 N HA 0.297 5.037 4.740 0.000 0.000 0.272 110 N C -1.843 173.670 175.510 0.004 0.000 1.118 110 N CA -0.292 52.760 53.050 0.004 0.000 0.973 110 N CB 0.685 39.174 38.487 0.004 0.000 1.565 110 N HN 0.107 nan 8.380 nan 0.000 0.542 111 I N 2.207 122.779 120.570 0.003 0.000 2.406 111 I HA 0.316 4.486 4.170 0.000 0.000 0.290 111 I C -0.018 176.100 176.117 0.002 0.000 0.999 111 I CA -0.944 60.358 61.300 0.003 0.000 1.124 111 I CB 1.780 39.781 38.000 0.003 0.000 1.289 111 I HN 0.279 nan 8.210 nan 0.000 0.441 112 Q N 3.805 123.606 119.800 0.002 0.000 2.274 112 Q HA 0.007 4.347 4.340 0.000 0.000 0.280 112 Q C 1.466 177.467 176.000 0.002 0.000 1.047 112 Q CA 0.204 56.008 55.803 0.002 0.000 0.907 112 Q CB 0.982 29.721 28.738 0.002 0.000 1.171 112 Q HN 0.919 nan 8.270 nan 0.000 0.381 113 S N 1.851 117.552 115.700 0.002 0.000 2.380 113 S HA -0.212 4.258 4.470 0.000 0.000 0.229 113 S C 1.676 176.277 174.600 0.001 0.000 1.043 113 S CA 1.659 59.860 58.200 0.002 0.000 1.038 113 S CB -0.482 62.719 63.200 0.001 0.000 0.872 113 S HN 0.494 nan 8.310 nan 0.000 0.456 114 V N 1.268 121.183 119.914 0.001 0.000 2.867 114 V HA 0.034 4.154 4.120 0.000 0.000 0.260 114 V C 1.935 178.030 176.094 0.001 0.000 1.099 114 V CA 1.575 63.876 62.300 0.001 0.000 1.122 114 V CB -0.646 31.178 31.823 0.001 0.000 0.708 114 V HN 0.639 nan 8.190 nan 0.000 0.490 115 L N -0.669 120.554 121.223 0.001 0.000 2.509 115 L HA 0.201 4.541 4.340 0.000 0.000 0.222 115 L C 0.868 177.738 176.870 0.001 0.000 1.123 115 L CA 0.015 54.856 54.840 0.001 0.000 0.856 115 L CB -0.163 41.897 42.059 0.002 0.000 0.985 115 L HN 0.201 nan 8.230 nan 0.000 0.456 116 L N 1.595 122.819 121.223 0.001 0.000 2.439 116 L HA 0.191 4.531 4.340 0.000 0.000 0.269 116 L C -1.575 175.296 176.870 0.001 0.000 1.179 116 L CA -1.719 53.122 54.840 0.001 0.000 0.828 116 L CB -0.128 41.932 42.059 0.001 0.000 1.106 116 L HN -0.062 nan 8.230 nan 0.000 0.467 117 P HA 0.042 nan 4.420 nan 0.000 0.269 117 P C -1.127 176.174 177.300 0.001 0.000 1.215 117 P CA -0.355 62.745 63.100 0.001 0.000 0.780 117 P CB 0.495 32.196 31.700 0.001 0.000 0.898 118 K N 2.514 122.915 120.400 0.001 0.000 2.155 118 K HA 0.116 4.436 4.320 0.000 0.000 0.240 118 K C 0.620 177.220 176.600 0.001 0.000 1.193 118 K CA -0.211 56.076 56.287 0.001 0.000 1.104 118 K CB -0.103 32.397 32.500 0.001 0.000 1.558 118 K HN 0.338 nan 8.250 nan 0.000 0.313 119 K N 0.000 120.400 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 119 K CA 0.000 56.287 56.287 0.001 0.000 0.838 119 K CB 0.000 32.500 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543