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 3b6g_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKTE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.601 176.600 0.001 0.000 0.988 13 K CA 0.000 56.287 56.287 0.000 0.000 0.838 13 K CB 0.000 32.501 32.500 0.001 0.000 1.064 14 A N 0.751 123.572 122.820 0.002 0.000 1.878 14 A HA 0.333 4.653 4.320 -0.000 0.000 0.201 14 A C -0.590 176.997 177.584 0.005 0.000 1.831 14 A CA 0.379 52.418 52.037 0.003 0.000 1.050 14 A CB 0.493 19.495 19.000 0.003 0.000 1.063 14 A HN 0.266 nan 8.150 nan 0.000 0.588 15 K N 2.193 122.596 120.400 0.006 0.000 2.471 15 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 15 K C -1.009 175.597 176.600 0.010 0.000 0.938 15 K CA -0.241 56.051 56.287 0.008 0.000 0.796 15 K CB 1.422 33.926 32.500 0.007 0.000 1.161 15 K HN 0.560 nan 8.250 nan 0.000 0.425 16 T N 0.481 115.043 114.554 0.013 0.000 2.934 16 T HA 0.114 4.464 4.350 -0.000 0.000 0.306 16 T C 1.337 176.050 174.700 0.022 0.000 1.042 16 T CA -0.164 61.947 62.100 0.018 0.000 1.145 16 T CB 0.819 69.699 68.868 0.021 0.000 0.982 16 T HN 0.450 nan 8.240 nan 0.000 0.544 17 R N 1.835 122.351 120.500 0.026 0.000 2.159 17 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 17 R C 2.707 179.030 176.300 0.040 0.000 1.131 17 R CA 1.419 57.538 56.100 0.032 0.000 0.982 17 R CB -0.501 29.823 30.300 0.040 0.000 0.868 17 R HN 0.734 nan 8.270 nan 0.000 0.453 18 S N 0.846 116.573 115.700 0.045 0.000 2.353 18 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 18 S C 2.116 176.740 174.600 0.040 0.000 1.035 18 S CA 1.873 60.105 58.200 0.055 0.000 1.025 18 S CB -0.264 62.974 63.200 0.064 0.000 0.902 18 S HN 0.493 nan 8.310 nan 0.000 0.440 19 S N 1.639 117.358 115.700 0.031 0.000 2.461 19 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 19 S C 1.614 176.222 174.600 0.014 0.000 1.005 19 S CA 0.210 58.423 58.200 0.021 0.000 0.942 19 S CB -0.282 62.929 63.200 0.019 0.000 0.776 19 S HN 0.351 nan 8.310 nan 0.000 0.514 20 R N 0.847 121.357 120.500 0.016 0.000 2.237 20 R HA 0.204 4.544 4.340 -0.000 0.000 0.219 20 R C 2.095 178.400 176.300 0.008 0.000 1.080 20 R CA 1.021 57.128 56.100 0.012 0.000 0.995 20 R CB -0.274 30.035 30.300 0.015 0.000 0.875 20 R HN 0.599 nan 8.270 nan 0.000 0.462 21 A N -0.492 122.334 122.820 0.011 0.000 2.108 21 A HA 0.311 4.631 4.320 -0.000 0.000 0.206 21 A C 1.078 178.658 177.584 -0.008 0.000 1.212 21 A CA 0.594 52.631 52.037 0.000 0.000 0.843 21 A CB 0.576 19.581 19.000 0.008 0.000 0.902 21 A HN 0.297 nan 8.150 nan 0.000 0.477 22 G N -0.220 108.582 108.800 0.003 0.000 2.414 22 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.256 22 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.256 22 G C -0.321 174.579 174.900 0.000 0.000 1.128 22 G CA 0.271 45.370 45.100 -0.001 0.000 0.944 22 G HN 0.570 nan 8.290 nan 0.000 0.500 23 L N -1.513 119.723 121.223 0.022 0.000 2.250 23 L HA 0.668 5.008 4.340 -0.000 0.000 0.252 23 L C 0.669 177.586 176.870 0.078 0.000 1.054 23 L CA -1.271 53.589 54.840 0.034 0.000 0.856 23 L CB 1.366 43.452 42.059 0.045 0.000 1.443 23 L HN 0.015 nan 8.230 nan 0.000 0.427 24 Q N -0.035 119.843 119.800 0.129 0.000 2.159 24 Q HA 0.350 4.690 4.340 -0.000 0.000 0.217 24 Q C -1.181 175.070 176.000 0.419 0.000 0.818 24 Q CA 0.101 56.028 55.803 0.208 0.000 1.008 24 Q CB 1.180 30.029 28.738 0.185 0.000 1.148 24 Q HN 0.287 nan 8.270 nan 0.000 0.491 25 F N 3.325 123.287 119.950 0.021 0.000 2.449 25 F HA 0.363 4.890 4.527 -0.000 0.000 0.342 25 F C -1.977 173.838 175.800 0.026 0.000 1.127 25 F CA -3.330 54.684 58.000 0.023 0.000 0.975 25 F CB 1.449 40.465 39.000 0.026 0.000 1.146 25 F HN -0.158 nan 8.300 nan 0.000 0.444 26 P HA -0.014 nan 4.420 nan 0.000 0.257 26 P C 0.771 178.119 177.300 0.081 0.000 1.269 26 P CA 0.364 63.497 63.100 0.054 0.000 1.122 26 P CB 0.215 31.912 31.700 -0.005 0.000 1.285 27 V N 2.676 122.649 119.914 0.099 0.000 3.330 27 V HA -0.109 4.011 4.120 -0.000 0.000 0.273 27 V C 2.264 178.423 176.094 0.108 0.000 1.179 27 V CA 2.213 64.576 62.300 0.106 0.000 1.174 27 V CB -1.130 30.750 31.823 0.095 0.000 0.794 27 V HN 0.560 nan 8.190 nan 0.000 0.527 28 G N -0.407 108.442 108.800 0.081 0.000 2.570 28 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 28 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 28 G C 1.617 176.568 174.900 0.086 0.000 1.168 28 G CA 0.277 45.421 45.100 0.073 0.000 0.831 28 G HN 0.345 nan 8.290 nan 0.000 0.564 29 R N 0.241 120.775 120.500 0.056 0.000 2.083 29 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 29 R C 2.645 178.984 176.300 0.064 0.000 1.137 29 R CA 1.589 57.715 56.100 0.043 0.000 0.951 29 R CB -0.504 29.798 30.300 0.004 0.000 0.851 29 R HN 0.216 nan 8.270 nan 0.000 0.434 30 V N 0.673 120.627 119.914 0.066 0.000 2.233 30 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 30 V C 2.467 178.617 176.094 0.094 0.000 1.063 30 V CA 2.347 64.686 62.300 0.065 0.000 1.032 30 V CB -0.980 30.884 31.823 0.068 0.000 0.645 30 V HN 0.527 nan 8.190 nan 0.000 0.446 31 H N 0.082 119.174 119.070 0.038 0.000 2.457 31 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 31 H C 2.496 177.851 175.328 0.046 0.000 1.092 31 H CA 2.289 58.362 56.048 0.041 0.000 1.309 31 H CB -0.002 29.782 29.762 0.037 0.000 1.382 31 H HN 0.417 nan 8.280 nan 0.000 0.535 32 R N 0.022 120.649 120.500 0.211 0.000 2.062 32 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 32 R C 2.620 178.994 176.300 0.123 0.000 1.125 32 R CA 0.760 56.946 56.100 0.143 0.000 0.966 32 R CB -0.154 30.195 30.300 0.082 0.000 0.861 32 R HN 0.236 nan 8.270 nan 0.000 0.433 33 L N 1.008 122.295 121.223 0.106 0.000 2.081 33 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 33 L C 2.473 179.461 176.870 0.198 0.000 1.080 33 L CA 1.302 56.212 54.840 0.117 0.000 0.754 33 L CB -0.491 41.619 42.059 0.085 0.000 0.893 33 L HN 0.325 nan 8.230 nan 0.000 0.433 34 L N -0.786 120.535 121.223 0.163 0.000 2.201 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 34 L C 2.795 179.820 176.870 0.259 0.000 1.105 34 L CA 1.037 56.009 54.840 0.220 0.000 0.775 34 L CB -0.305 41.757 42.059 0.006 0.000 0.913 34 L HN 0.215 nan 8.230 nan 0.000 0.440 35 R N 0.193 120.793 120.500 0.168 0.000 2.127 35 R HA -0.096 4.244 4.340 -0.000 0.000 0.217 35 R C 2.270 178.613 176.300 0.071 0.000 1.074 35 R CA 0.981 57.156 56.100 0.126 0.000 0.991 35 R CB 0.000 30.386 30.300 0.143 0.000 0.895 35 R HN 0.378 nan 8.270 nan 0.000 0.450 36 K N -0.238 120.204 120.400 0.070 0.000 2.228 36 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 36 K C 1.819 178.392 176.600 -0.045 0.000 1.051 36 K CA 1.508 57.808 56.287 0.021 0.000 0.960 36 K CB -0.060 32.460 32.500 0.033 0.000 0.743 36 K HN 0.070 nan 8.250 nan 0.000 0.458 37 G N 0.782 109.532 108.800 -0.083 0.000 2.572 37 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 37 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 37 G C -0.414 174.143 174.900 -0.573 0.000 1.133 37 G CA 0.109 44.986 45.100 -0.371 0.000 0.791 37 G HN 0.563 nan 8.290 nan 0.000 0.538 38 N N -1.528 116.952 118.700 -0.366 0.000 2.621 38 N HA -0.182 4.558 4.740 -0.000 0.000 0.269 38 N C 0.092 175.387 175.510 -0.359 0.000 1.154 38 N CA 0.170 53.064 53.050 -0.261 0.000 0.696 38 N CB -1.011 37.368 38.487 -0.180 0.000 0.878 38 N HN 0.479 nan 8.380 nan 0.000 0.550 39 Y N -0.673 119.623 120.300 -0.007 0.000 2.479 39 Y HA 0.523 5.073 4.550 0.000 0.000 0.283 39 Y C 1.330 177.221 175.900 -0.014 0.000 1.109 39 Y CA 0.649 58.742 58.100 -0.013 0.000 1.239 39 Y CB 0.616 39.065 38.460 -0.019 0.000 1.108 39 Y HN 0.453 nan 8.280 nan 0.000 0.548 40 A N -0.583 122.312 122.820 0.124 0.000 2.588 40 A HA 0.339 4.659 4.320 -0.000 0.000 0.290 40 A C 0.396 178.005 177.584 0.042 0.000 1.136 40 A CA -0.481 51.595 52.037 0.064 0.000 0.681 40 A CB 0.768 19.802 19.000 0.056 0.000 1.282 40 A HN 0.108 nan 8.150 nan 0.000 0.421 41 E N -0.440 119.778 120.200 0.029 0.000 2.110 41 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 41 E C 0.074 176.696 176.600 0.036 0.000 0.988 41 E CA 1.076 57.491 56.400 0.026 0.000 0.804 41 E CB 0.054 29.766 29.700 0.019 0.000 0.745 41 E HN 0.449 nan 8.360 nan 0.000 0.458 42 R N 0.200 120.722 120.500 0.037 0.000 2.521 42 R HA 0.281 4.621 4.340 -0.000 0.000 0.295 42 R C -1.453 174.867 176.300 0.033 0.000 1.183 42 R CA -0.493 55.633 56.100 0.044 0.000 0.957 42 R CB 2.222 32.544 30.300 0.037 0.000 1.171 42 R HN -0.113 nan 8.270 nan 0.000 0.494 43 V N 2.736 122.669 119.914 0.032 0.000 2.470 43 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 43 V C 1.310 177.392 176.094 -0.019 0.000 1.040 43 V CA -0.289 61.981 62.300 -0.049 0.000 1.008 43 V CB 0.922 32.620 31.823 -0.208 0.000 0.990 43 V HN 0.878 nan 8.190 nan 0.000 0.477 44 G N 3.344 112.129 108.800 -0.023 0.000 2.716 44 G HA2 0.357 4.317 3.960 -0.000 0.000 0.251 44 G HA3 0.357 4.317 3.960 -0.000 0.000 0.251 44 G C 1.046 175.983 174.900 0.062 0.000 1.224 44 G CA 0.100 45.214 45.100 0.025 0.000 0.891 44 G HN 0.977 nan 8.290 nan 0.000 0.561 45 A N -0.315 122.561 122.820 0.092 0.000 1.898 45 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 45 A C 2.554 180.200 177.584 0.105 0.000 1.183 45 A CA 2.035 54.148 52.037 0.126 0.000 0.622 45 A CB -0.877 18.178 19.000 0.093 0.000 0.824 45 A HN 0.976 nan 8.150 nan 0.000 0.444 46 G N -0.359 108.490 108.800 0.081 0.000 2.402 46 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 46 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 46 G C 1.768 176.730 174.900 0.104 0.000 1.162 46 G CA 1.427 46.585 45.100 0.098 0.000 0.777 46 G HN 0.795 nan 8.290 nan 0.000 0.539 47 A N 2.037 124.885 122.820 0.048 0.000 1.906 47 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 47 A C 0.988 178.583 177.584 0.019 0.000 1.282 47 A CA 2.712 54.749 52.037 -0.000 0.000 0.675 47 A CB -1.578 17.372 19.000 -0.083 0.000 0.838 47 A HN 0.460 nan 8.150 nan 0.000 0.469 48 P HA 0.003 nan 4.420 nan 0.000 0.225 48 P C 1.540 178.894 177.300 0.090 0.000 1.156 48 P CA 1.251 64.361 63.100 0.016 0.000 0.787 48 P CB -0.197 31.508 31.700 0.008 0.000 0.802 49 V N -0.331 119.646 119.914 0.105 0.000 2.223 49 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 49 V C 2.551 178.710 176.094 0.108 0.000 1.045 49 V CA 1.796 64.153 62.300 0.095 0.000 1.000 49 V CB -1.679 30.186 31.823 0.071 0.000 0.635 49 V HN -0.021 nan 8.190 nan 0.000 0.445 50 Y N -0.087 120.221 120.300 0.013 0.000 2.040 50 Y HA -0.355 4.195 4.550 0.000 0.000 0.275 50 Y C 2.514 178.421 175.900 0.011 0.000 1.171 50 Y CA 2.140 60.244 58.100 0.006 0.000 1.123 50 Y CB -0.258 38.199 38.460 -0.004 0.000 0.963 50 Y HN 0.199 nan 8.280 nan 0.000 0.493 51 L N 0.424 121.794 121.223 0.245 0.000 2.013 51 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 51 L C 2.402 179.357 176.870 0.142 0.000 1.073 51 L CA 2.231 57.153 54.840 0.137 0.000 0.753 51 L CB -1.508 40.574 42.059 0.039 0.000 0.890 51 L HN 0.297 nan 8.230 nan 0.000 0.432 52 A N -0.542 122.367 122.820 0.149 0.000 1.858 52 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 52 A C 2.482 180.144 177.584 0.130 0.000 1.190 52 A CA 2.336 54.497 52.037 0.206 0.000 0.617 52 A CB -1.344 17.778 19.000 0.202 0.000 0.827 52 A HN 0.620 nan 8.150 nan 0.000 0.443 53 A N -0.454 122.405 122.820 0.066 0.000 1.869 53 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 53 A C 2.262 179.847 177.584 0.001 0.000 1.203 53 A CA 2.433 54.462 52.037 -0.013 0.000 0.638 53 A CB -1.334 17.627 19.000 -0.064 0.000 0.831 53 A HN 0.560 nan 8.150 nan 0.000 0.450 54 V N -0.060 119.904 119.914 0.083 0.000 2.287 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 54 V C 2.600 178.729 176.094 0.058 0.000 1.053 54 V CA 2.123 64.499 62.300 0.126 0.000 1.027 54 V CB -0.922 31.009 31.823 0.180 0.000 0.646 54 V HN 0.561 nan 8.190 nan 0.000 0.447 55 L N -0.317 120.940 121.223 0.057 0.000 1.990 55 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 55 L C 2.685 179.450 176.870 -0.176 0.000 1.072 55 L CA 2.152 57.029 54.840 0.061 0.000 0.755 55 L CB -0.652 41.574 42.059 0.278 0.000 0.889 55 L HN 0.402 nan 8.230 nan 0.000 0.432 56 E N -0.552 119.325 120.200 -0.538 0.000 2.049 56 E HA -0.320 4.030 4.350 -0.000 0.000 0.198 56 E C 2.210 178.541 176.600 -0.448 0.000 1.007 56 E CA 2.124 57.839 56.400 -1.143 0.000 0.809 56 E CB -0.289 28.868 29.700 -0.905 0.000 0.749 56 E HN 0.454 nan 8.360 nan 0.000 0.450 57 Y N 1.466 121.585 120.300 -0.302 0.000 2.081 57 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 57 Y C 2.064 177.892 175.900 -0.120 0.000 1.163 57 Y CA 1.677 59.673 58.100 -0.173 0.000 1.135 57 Y CB -0.764 37.627 38.460 -0.115 0.000 0.970 57 Y HN 0.038 nan 8.280 nan 0.000 0.498 58 L N -0.325 120.603 121.223 -0.493 0.000 2.127 58 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 58 L C 2.163 178.873 176.870 -0.268 0.000 1.089 58 L CA 2.032 56.567 54.840 -0.508 0.000 0.757 58 L CB -0.929 40.961 42.059 -0.282 0.000 0.899 58 L HN 0.312 nan 8.230 nan 0.000 0.434 59 T N -1.024 113.430 114.554 -0.167 0.000 2.985 59 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 59 T C 1.964 176.632 174.700 -0.053 0.000 1.076 59 T CA 0.828 62.895 62.100 -0.054 0.000 1.135 59 T CB -0.035 68.873 68.868 0.066 0.000 0.890 59 T HN 0.399 nan 8.240 nan 0.000 0.480 60 A N 1.725 124.495 122.820 -0.084 0.000 1.897 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 60 A C 2.263 179.836 177.584 -0.018 0.000 1.181 60 A CA 1.458 53.483 52.037 -0.020 0.000 0.620 60 A CB -0.539 18.481 19.000 0.033 0.000 0.821 60 A HN 0.389 nan 8.150 nan 0.000 0.443 61 E N 0.528 120.675 120.200 -0.088 0.000 2.038 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 61 E C 1.684 178.249 176.600 -0.059 0.000 1.000 61 E CA 1.777 58.121 56.400 -0.093 0.000 0.803 61 E CB -0.426 29.092 29.700 -0.304 0.000 0.750 61 E HN 0.650 nan 8.360 nan 0.000 0.448 62 I N 0.009 120.536 120.570 -0.071 0.000 2.058 62 I HA -0.310 3.860 4.170 -0.000 0.000 0.235 62 I C 2.479 178.591 176.117 -0.009 0.000 1.053 62 I CA 1.177 62.457 61.300 -0.034 0.000 1.313 62 I CB -0.542 37.443 38.000 -0.025 0.000 1.039 62 I HN 0.110 nan 8.210 nan 0.000 0.396 63 L N 0.452 121.674 121.223 -0.002 0.000 2.051 63 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 63 L C 2.649 179.522 176.870 0.006 0.000 1.076 63 L CA 1.713 56.560 54.840 0.011 0.000 0.758 63 L CB -0.622 41.448 42.059 0.019 0.000 0.890 63 L HN 0.340 nan 8.230 nan 0.000 0.433 64 E N 0.713 120.916 120.200 0.005 0.000 2.035 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.204 64 E C 2.032 178.632 176.600 -0.000 0.000 1.025 64 E CA 1.974 58.377 56.400 0.005 0.000 0.835 64 E CB -0.474 29.235 29.700 0.015 0.000 0.764 64 E HN 0.398 nan 8.360 nan 0.000 0.457 65 L N -0.148 121.076 121.223 0.001 0.000 2.201 65 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 65 L C 2.450 179.320 176.870 0.000 0.000 1.105 65 L CA 1.031 55.872 54.840 0.000 0.000 0.775 65 L CB -0.414 41.646 42.059 0.003 0.000 0.913 65 L HN 0.273 nan 8.230 nan 0.000 0.440 66 A N -0.046 122.778 122.820 0.006 0.000 2.014 66 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 66 A C 2.381 179.952 177.584 -0.021 0.000 1.163 66 A CA 1.318 53.366 52.037 0.018 0.000 0.652 66 A CB -0.912 18.110 19.000 0.037 0.000 0.808 66 A HN 0.407 nan 8.150 nan 0.000 0.449 67 G N 0.468 109.249 108.800 -0.030 0.000 2.404 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 67 G C 1.309 176.160 174.900 -0.081 0.000 1.189 67 G CA 0.940 46.005 45.100 -0.059 0.000 0.789 67 G HN 0.532 nan 8.290 nan 0.000 0.533 68 N N 1.771 120.442 118.700 -0.049 0.000 2.061 68 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 68 N C 2.400 177.877 175.510 -0.056 0.000 1.030 68 N CA 1.527 54.551 53.050 -0.043 0.000 0.856 68 N CB -0.803 37.671 38.487 -0.021 0.000 1.023 68 N HN 0.326 nan 8.380 nan 0.000 0.424 69 A N 0.923 123.714 122.820 -0.049 0.000 1.892 69 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 69 A C 2.384 179.912 177.584 -0.093 0.000 1.188 69 A CA 2.305 54.325 52.037 -0.029 0.000 0.631 69 A CB -1.020 17.998 19.000 0.030 0.000 0.822 69 A HN 0.363 nan 8.150 nan 0.000 0.447 70 A N -0.965 121.664 122.820 -0.317 0.000 1.898 70 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 70 A C 2.245 179.691 177.584 -0.230 0.000 1.181 70 A CA 1.442 53.122 52.037 -0.595 0.000 0.620 70 A CB -0.480 17.918 19.000 -1.004 0.000 0.819 70 A HN 0.465 nan 8.150 nan 0.000 0.442 71 R N -0.280 120.127 120.500 -0.154 0.000 2.241 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.224 71 R C 0.738 177.010 176.300 -0.047 0.000 1.101 71 R CA 1.409 57.461 56.100 -0.082 0.000 0.995 71 R CB -0.219 30.044 30.300 -0.062 0.000 0.870 71 R HN 0.552 nan 8.270 nan 0.000 0.463 72 D N -0.047 120.328 120.400 -0.041 0.000 2.183 72 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 72 D C 0.407 176.707 176.300 -0.000 0.000 0.962 72 D CA 0.819 54.810 54.000 -0.014 0.000 0.849 72 D CB -0.118 40.680 40.800 -0.004 0.000 0.978 72 D HN 0.131 nan 8.370 nan 0.000 0.488 73 N N 1.593 120.297 118.700 0.005 0.000 2.378 73 N HA 0.006 4.746 4.740 -0.000 0.000 0.243 73 N C -0.386 175.143 175.510 0.031 0.000 1.137 73 N CA -0.040 53.033 53.050 0.038 0.000 0.862 73 N CB 0.250 38.797 38.487 0.100 0.000 1.116 73 N HN -0.060 nan 8.380 nan 0.000 0.499 74 K N 0.308 120.711 120.400 0.005 0.000 3.278 74 K HA -0.215 4.105 4.320 -0.000 0.000 0.270 74 K C -0.503 176.102 176.600 0.008 0.000 0.955 74 K CA 0.954 57.243 56.287 0.003 0.000 0.723 74 K CB -1.267 31.239 32.500 0.010 0.000 1.382 74 K HN 0.440 nan 8.250 nan 0.000 0.461 75 K N -0.940 119.453 120.400 -0.013 0.000 2.508 75 K HA 0.270 4.590 4.320 -0.000 0.000 0.260 75 K C 1.263 177.837 176.600 -0.043 0.000 0.949 75 K CA -0.063 56.223 56.287 -0.003 0.000 0.834 75 K CB 1.792 34.330 32.500 0.063 0.000 1.365 75 K HN 0.161 nan 8.250 nan 0.000 0.437 76 T N -1.848 112.698 114.554 -0.014 0.000 3.033 76 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 76 T C 0.765 175.456 174.700 -0.015 0.000 1.040 76 T CA 0.252 62.340 62.100 -0.020 0.000 1.133 76 T CB 0.324 69.190 68.868 -0.003 0.000 0.895 76 T HN 0.354 nan 8.240 nan 0.000 0.465 77 R N 0.507 121.020 120.500 0.022 0.000 2.540 77 R HA 0.599 4.939 4.340 -0.000 0.000 0.287 77 R C -0.835 175.538 176.300 0.122 0.000 0.980 77 R CA -0.811 55.320 56.100 0.051 0.000 0.966 77 R CB 0.981 31.315 30.300 0.057 0.000 1.106 77 R HN 0.363 nan 8.270 nan 0.000 0.480 78 I N 6.000 126.651 120.570 0.134 0.000 2.396 78 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 78 I C 0.554 176.828 176.117 0.261 0.000 1.056 78 I CA -0.116 61.358 61.300 0.289 0.000 1.365 78 I CB 0.699 38.782 38.000 0.139 0.000 1.407 78 I HN 0.461 nan 8.210 nan 0.000 0.509 79 I N 4.558 125.291 120.570 0.271 0.000 2.822 79 I HA 0.483 4.653 4.170 -0.000 0.000 0.312 79 I C -2.049 174.002 176.117 -0.111 0.000 1.011 79 I CA -2.317 58.931 61.300 -0.086 0.000 1.105 79 I CB 0.614 38.453 38.000 -0.269 0.000 1.291 79 I HN 0.249 nan 8.210 nan 0.000 0.474 80 P HA -0.230 nan 4.420 nan 0.000 0.216 80 P C 1.487 178.742 177.300 -0.076 0.000 1.157 80 P CA 1.488 64.556 63.100 -0.053 0.000 0.880 80 P CB -0.056 31.616 31.700 -0.047 0.000 0.791 81 R N -0.535 119.871 120.500 -0.156 0.000 2.185 81 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 81 R C 1.959 178.203 176.300 -0.092 0.000 1.159 81 R CA 1.803 57.810 56.100 -0.154 0.000 0.988 81 R CB -1.556 28.610 30.300 -0.223 0.000 0.871 81 R HN 0.429 nan 8.270 nan 0.000 0.458 82 H N -1.473 117.598 119.070 0.002 0.000 2.502 82 H HA 0.085 4.641 4.556 -0.000 0.000 0.283 82 H C 1.656 176.985 175.328 0.002 0.000 1.015 82 H CA 0.874 56.923 56.048 0.002 0.000 1.298 82 H CB 0.239 30.003 29.762 0.004 0.000 1.411 82 H HN 0.125 nan 8.280 nan 0.000 0.556 83 L N 0.063 121.343 121.223 0.096 0.000 2.034 83 L HA -0.137 4.203 4.340 -0.000 0.000 0.203 83 L C 2.646 179.536 176.870 0.034 0.000 1.074 83 L CA 0.953 55.825 54.840 0.054 0.000 0.748 83 L CB -0.264 41.815 42.059 0.035 0.000 0.905 83 L HN 0.186 nan 8.230 nan 0.000 0.439 84 Q N 0.582 120.393 119.800 0.019 0.000 2.077 84 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 84 Q C 2.117 178.128 176.000 0.017 0.000 0.989 84 Q CA 1.992 57.801 55.803 0.010 0.000 0.853 84 Q CB -0.418 28.320 28.738 -0.001 0.000 0.907 84 Q HN 0.421 nan 8.270 nan 0.000 0.418 85 L N -0.400 120.841 121.223 0.029 0.000 2.083 85 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 85 L C 2.406 179.296 176.870 0.032 0.000 1.083 85 L CA 0.932 55.792 54.840 0.034 0.000 0.752 85 L CB -0.823 41.269 42.059 0.054 0.000 0.899 85 L HN 0.392 nan 8.230 nan 0.000 0.433 86 A N -0.241 122.602 122.820 0.038 0.000 1.877 86 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 86 A C 2.316 179.908 177.584 0.014 0.000 1.186 86 A CA 1.712 53.764 52.037 0.026 0.000 0.620 86 A CB -0.712 18.306 19.000 0.029 0.000 0.822 86 A HN 0.181 nan 8.150 nan 0.000 0.443 87 V N 0.360 120.281 119.914 0.012 0.000 2.244 87 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 87 V C 2.723 178.818 176.094 0.003 0.000 1.042 87 V CA 1.990 64.292 62.300 0.003 0.000 1.006 87 V CB -0.783 31.041 31.823 0.002 0.000 0.641 87 V HN 0.467 nan 8.190 nan 0.000 0.446 88 R N 0.618 121.121 120.500 0.005 0.000 2.092 88 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 88 R C 1.847 178.150 176.300 0.005 0.000 1.119 88 R CA 0.885 56.987 56.100 0.004 0.000 0.970 88 R CB -1.249 29.054 30.300 0.004 0.000 0.864 88 R HN 0.553 nan 8.270 nan 0.000 0.440 89 N N 1.355 120.059 118.700 0.007 0.000 2.585 89 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 89 N C -0.447 175.067 175.510 0.005 0.000 1.102 89 N CA 0.731 53.786 53.050 0.007 0.000 0.920 89 N CB -0.024 38.469 38.487 0.010 0.000 0.963 89 N HN 0.271 nan 8.380 nan 0.000 0.447 90 D N -0.144 120.258 120.400 0.004 0.000 2.492 90 D HA 0.083 4.723 4.640 -0.000 0.000 0.248 90 D C 0.840 177.141 176.300 0.001 0.000 1.101 90 D CA -0.487 53.514 54.000 0.003 0.000 0.840 90 D CB 1.799 42.599 40.800 0.001 0.000 1.209 90 D HN -0.093 nan 8.370 nan 0.000 0.524 91 E N 2.482 122.683 120.200 0.003 0.000 2.038 91 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 91 E C 0.808 177.408 176.600 0.001 0.000 1.000 91 E CA 1.344 57.746 56.400 0.002 0.000 0.803 91 E CB 0.295 29.997 29.700 0.004 0.000 0.750 91 E HN 0.621 nan 8.360 nan 0.000 0.448 92 E N 0.057 120.257 120.200 0.001 0.000 2.208 92 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 92 E C 2.223 178.817 176.600 -0.009 0.000 0.988 92 E CA 0.343 56.742 56.400 -0.001 0.000 0.828 92 E CB 0.120 29.823 29.700 0.005 0.000 0.763 92 E HN 0.316 nan 8.360 nan 0.000 0.478 93 L N 0.866 122.081 121.223 -0.013 0.000 2.131 93 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 93 L C 2.332 179.194 176.870 -0.013 0.000 1.087 93 L CA 0.522 55.349 54.840 -0.021 0.000 0.767 93 L CB -0.269 41.775 42.059 -0.025 0.000 0.917 93 L HN 0.142 nan 8.230 nan 0.000 0.441 94 N N 0.866 119.561 118.700 -0.007 0.000 2.094 94 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 94 N C 1.780 177.288 175.510 -0.004 0.000 1.023 94 N CA 1.614 54.662 53.050 -0.004 0.000 0.857 94 N CB -0.040 38.446 38.487 -0.001 0.000 1.013 94 N HN 0.169 nan 8.380 nan 0.000 0.426 95 K N -0.290 120.107 120.400 -0.004 0.000 2.057 95 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 95 K C 1.941 178.538 176.600 -0.005 0.000 1.050 95 K CA 0.873 57.158 56.287 -0.003 0.000 0.935 95 K CB -0.259 32.240 32.500 -0.001 0.000 0.715 95 K HN 0.211 nan 8.250 nan 0.000 0.439 96 L N 1.169 122.387 121.223 -0.009 0.000 2.141 96 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 96 L C 1.267 178.131 176.870 -0.010 0.000 1.094 96 L CA 1.562 56.395 54.840 -0.011 0.000 0.763 96 L CB 0.043 42.089 42.059 -0.020 0.000 0.908 96 L HN 0.155 nan 8.230 nan 0.000 0.437 97 L N -0.899 120.318 121.223 -0.009 0.000 2.965 97 L HA 0.308 4.648 4.340 -0.000 0.000 0.254 97 L C 1.994 178.862 176.870 -0.003 0.000 1.220 97 L CA 0.281 55.118 54.840 -0.006 0.000 1.023 97 L CB -0.551 41.504 42.059 -0.006 0.000 1.355 97 L HN 0.252 nan 8.230 nan 0.000 0.545 98 G N 0.620 109.418 108.800 -0.003 0.000 2.517 98 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.222 98 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.222 98 G C 1.233 176.133 174.900 -0.001 0.000 1.109 98 G CA 0.525 45.624 45.100 -0.001 0.000 0.746 98 G HN 0.251 nan 8.290 nan 0.000 0.576 99 R N -0.338 120.162 120.500 -0.000 0.000 2.782 99 R HA 0.423 4.763 4.340 -0.000 0.000 0.293 99 R C -1.411 174.890 176.300 0.001 0.000 1.333 99 R CA -0.061 56.039 56.100 0.000 0.000 1.479 99 R CB 1.208 31.509 30.300 0.001 0.000 1.306 99 R HN 0.128 nan 8.270 nan 0.000 0.654 100 V N 0.638 120.552 119.914 0.000 0.000 2.789 100 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 100 V C -0.334 175.760 176.094 -0.000 0.000 1.073 100 V CA -0.554 61.746 62.300 0.000 0.000 0.921 100 V CB 2.726 34.549 31.823 0.000 0.000 1.009 100 V HN 0.333 nan 8.190 nan 0.000 0.426 101 T N 4.504 119.058 114.554 -0.000 0.000 2.864 101 T HA 0.586 4.936 4.350 -0.000 0.000 0.310 101 T C -0.340 174.359 174.700 -0.001 0.000 1.040 101 T CA -0.208 61.892 62.100 -0.001 0.000 0.977 101 T CB 0.684 69.551 68.868 -0.001 0.000 0.976 101 T HN 0.361 nan 8.240 nan 0.000 0.459 102 I N 3.061 123.630 120.570 -0.002 0.000 2.436 102 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 102 I C 1.094 177.207 176.117 -0.006 0.000 1.083 102 I CA -0.373 60.925 61.300 -0.003 0.000 1.372 102 I CB 0.474 38.473 38.000 -0.002 0.000 1.408 102 I HN 0.731 nan 8.210 nan 0.000 0.516 103 A N 6.462 129.278 122.820 -0.006 0.000 2.492 103 A HA 0.110 4.430 4.320 -0.000 0.000 0.254 103 A C 0.888 178.464 177.584 -0.013 0.000 1.091 103 A CA -0.044 51.988 52.037 -0.008 0.000 0.768 103 A CB 0.285 19.281 19.000 -0.006 0.000 1.028 103 A HN 0.840 nan 8.150 nan 0.000 0.498 104 Q N 0.552 120.343 119.800 -0.015 0.000 2.494 104 Q HA -0.210 4.130 4.340 -0.000 0.000 0.266 104 Q C 1.155 177.137 176.000 -0.029 0.000 1.053 104 Q CA 1.264 57.054 55.803 -0.022 0.000 1.029 104 Q CB -1.779 26.944 28.738 -0.025 0.000 1.423 104 Q HN 1.240 nan 8.270 nan 0.000 0.516 105 G N -0.542 108.244 108.800 -0.022 0.000 2.396 105 G HA2 0.253 4.213 3.960 -0.000 0.000 0.214 105 G HA3 0.253 4.213 3.960 -0.000 0.000 0.214 105 G C 0.898 175.784 174.900 -0.023 0.000 1.166 105 G CA 1.103 46.190 45.100 -0.023 0.000 0.793 105 G HN 1.057 nan 8.290 nan 0.000 0.533 106 G N -1.342 107.447 108.800 -0.018 0.000 2.584 106 G HA2 0.177 4.137 3.960 -0.000 0.000 0.229 106 G HA3 0.177 4.137 3.960 -0.000 0.000 0.229 106 G C -0.292 174.603 174.900 -0.009 0.000 1.320 106 G CA 0.488 45.580 45.100 -0.015 0.000 0.891 106 G HN 1.564 nan 8.290 nan 0.000 0.573 107 V N -2.802 117.109 119.914 -0.006 0.000 3.049 107 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 107 V C 0.700 176.794 176.094 0.001 0.000 1.148 107 V CA -1.312 60.986 62.300 -0.002 0.000 0.990 107 V CB 1.682 33.504 31.823 -0.002 0.000 1.039 107 V HN 1.106 nan 8.190 nan 0.000 0.430 108 L N 2.268 123.493 121.223 0.003 0.000 2.485 108 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 108 L C -1.996 174.876 176.870 0.005 0.000 1.207 108 L CA -0.977 53.866 54.840 0.006 0.000 0.855 108 L CB 0.268 42.331 42.059 0.006 0.000 1.114 108 L HN 0.525 nan 8.230 nan 0.000 0.485 109 P HA 0.119 nan 4.420 nan 0.000 0.268 109 P C -0.798 176.505 177.300 0.004 0.000 1.282 109 P CA 0.120 63.223 63.100 0.005 0.000 0.880 109 P CB 0.168 31.872 31.700 0.006 0.000 0.971 110 N N 3.363 122.065 118.700 0.003 0.000 2.287 110 N HA 0.421 5.161 4.740 -0.000 0.000 0.289 110 N C -1.524 173.988 175.510 0.002 0.000 1.066 110 N CA -0.579 52.472 53.050 0.003 0.000 0.841 110 N CB 1.672 40.161 38.487 0.003 0.000 1.599 110 N HN 0.033 nan 8.380 nan 0.000 0.476 111 I N 1.829 122.401 120.570 0.002 0.000 2.545 111 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 111 I C -0.026 176.092 176.117 0.002 0.000 1.040 111 I CA -0.778 60.523 61.300 0.002 0.000 1.068 111 I CB 2.140 40.142 38.000 0.002 0.000 1.251 111 I HN 0.339 nan 8.210 nan 0.000 0.424 112 Q N 2.995 122.795 119.800 0.001 0.000 2.330 112 Q HA 0.064 4.404 4.340 -0.000 0.000 0.279 112 Q C 1.230 177.231 176.000 0.001 0.000 1.024 112 Q CA 0.198 56.002 55.803 0.001 0.000 0.900 112 Q CB 1.142 29.881 28.738 0.001 0.000 1.221 112 Q HN 0.880 nan 8.270 nan 0.000 0.396 113 S N 0.925 116.626 115.700 0.001 0.000 2.453 113 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 113 S C 1.547 176.148 174.600 0.001 0.000 1.005 113 S CA 0.678 58.879 58.200 0.001 0.000 0.949 113 S CB 0.014 63.215 63.200 0.001 0.000 0.774 113 S HN 0.442 nan 8.310 nan 0.000 0.510 114 V N 1.135 121.049 119.914 0.001 0.000 3.141 114 V HA 0.210 4.330 4.120 -0.000 0.000 0.265 114 V C 1.504 177.598 176.094 0.001 0.000 1.126 114 V CA 0.985 63.285 62.300 0.001 0.000 1.141 114 V CB -0.528 31.296 31.823 0.001 0.000 0.743 114 V HN 0.583 nan 8.190 nan 0.000 0.492 115 L N -0.248 120.975 121.223 0.001 0.000 2.592 115 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 115 L C 0.528 177.399 176.870 0.001 0.000 1.127 115 L CA 0.053 54.893 54.840 0.001 0.000 0.884 115 L CB -0.157 41.902 42.059 0.001 0.000 1.065 115 L HN 0.164 nan 8.230 nan 0.000 0.457 116 L N 1.075 122.298 121.223 0.001 0.000 2.380 116 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 116 L C -1.811 175.059 176.870 0.001 0.000 1.138 116 L CA -1.925 52.916 54.840 0.001 0.000 0.832 116 L CB -0.022 42.038 42.059 0.001 0.000 1.124 116 L HN -0.156 nan 8.230 nan 0.000 0.454 117 P HA -0.065 nan 4.420 nan 0.000 0.267 117 P C -0.922 176.378 177.300 0.001 0.000 1.201 117 P CA -0.182 62.919 63.100 0.001 0.000 0.775 117 P CB 0.239 31.940 31.700 0.001 0.000 0.854 118 K N 1.220 121.621 120.400 0.001 0.000 5.910 118 K HA -0.309 4.011 4.320 -0.000 0.000 0.496 118 K C 0.291 176.891 176.600 0.001 0.000 1.222 118 K CA 1.035 57.323 56.287 0.001 0.000 1.422 118 K CB -1.762 30.739 32.500 0.001 0.000 1.780 118 K HN 0.613 nan 8.250 nan 0.000 0.384 119 K N 0.114 120.514 120.400 0.001 0.000 5.860 119 K HA -0.319 4.001 4.320 -0.000 0.000 0.293 119 K C -0.680 175.921 176.600 0.001 0.000 0.645 119 K CA 2.705 58.993 56.287 0.001 0.000 0.970 119 K CB -1.260 31.240 32.500 0.001 0.000 0.789 119 K HN 0.925 nan 8.250 nan 0.000 0.882 120 T N 0.981 115.535 114.554 0.001 0.000 3.186 120 T HA 0.459 4.809 4.350 -0.000 0.000 0.320 120 T C -1.420 173.280 174.700 0.001 0.000 0.955 120 T CA -0.794 61.307 62.100 0.001 0.000 1.030 120 T CB 1.632 70.501 68.868 0.001 0.000 1.013 120 T HN 0.398 nan 8.240 nan 0.000 0.454 121 E N 0.000 120.201 120.200 0.001 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.401 56.400 0.001 0.000 0.976 121 E CB 0.000 29.701 29.700 0.001 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440