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 2qan_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 K N 0.247 120.651 120.400 0.007 0.000 6.012 2 K HA -0.205 4.115 4.320 -0.000 0.000 0.567 2 K C 0.617 177.218 176.600 0.001 0.000 1.451 2 K CA 0.900 57.189 56.287 0.004 0.000 1.465 2 K CB -0.495 32.005 32.500 0.001 0.000 1.828 2 K HN 0.638 nan 8.250 nan 0.000 0.335 3 Q N 1.551 121.353 119.800 0.002 0.000 2.065 3 Q HA -0.264 4.076 4.340 -0.000 0.000 0.213 3 Q C 2.070 178.069 176.000 -0.002 0.000 1.012 3 Q CA 3.065 58.868 55.803 0.001 0.000 0.876 3 Q CB -0.222 28.517 28.738 0.002 0.000 0.954 3 Q HN 0.800 nan 8.270 nan 0.000 0.413 4 S N -0.773 114.925 115.700 -0.003 0.000 2.369 4 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 4 S C 1.907 176.503 174.600 -0.008 0.000 1.043 4 S CA 1.925 60.122 58.200 -0.005 0.000 1.074 4 S CB -0.549 62.648 63.200 -0.005 0.000 0.962 4 S HN 0.315 nan 8.310 nan 0.000 0.433 5 M N 1.802 121.396 119.600 -0.009 0.000 2.117 5 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 5 M C 2.397 178.688 176.300 -0.016 0.000 1.065 5 M CA 1.688 56.980 55.300 -0.014 0.000 1.114 5 M CB -1.263 31.328 32.600 -0.015 0.000 1.361 5 M HN 0.500 nan 8.290 nan 0.000 0.408 6 K N -0.011 120.383 120.400 -0.010 0.000 2.113 6 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 6 K C 1.796 178.390 176.600 -0.010 0.000 1.047 6 K CA 1.753 58.035 56.287 -0.009 0.000 0.928 6 K CB 0.008 32.507 32.500 -0.001 0.000 0.716 6 K HN 0.299 nan 8.250 nan 0.000 0.446 7 A N 0.548 123.363 122.820 -0.008 0.000 2.021 7 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 7 A C 1.978 179.554 177.584 -0.013 0.000 1.163 7 A CA 0.731 52.763 52.037 -0.008 0.000 0.676 7 A CB -0.304 18.692 19.000 -0.006 0.000 0.818 7 A HN 0.299 nan 8.150 nan 0.000 0.453 8 R N -0.032 120.458 120.500 -0.016 0.000 2.103 8 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 8 R C 2.095 178.381 176.300 -0.024 0.000 1.142 8 R CA 2.024 58.112 56.100 -0.020 0.000 0.960 8 R CB -0.203 30.084 30.300 -0.022 0.000 0.858 8 R HN 0.585 nan 8.270 nan 0.000 0.439 9 E N -0.362 119.822 120.200 -0.026 0.000 2.031 9 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 9 E C 1.801 178.387 176.600 -0.024 0.000 0.994 9 E CA 1.881 58.262 56.400 -0.032 0.000 0.800 9 E CB -0.152 29.524 29.700 -0.040 0.000 0.752 9 E HN 0.167 nan 8.360 nan 0.000 0.447 10 V N 1.495 121.399 119.914 -0.017 0.000 2.250 10 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 10 V C 2.372 178.461 176.094 -0.009 0.000 1.060 10 V CA 2.355 64.649 62.300 -0.009 0.000 1.030 10 V CB -0.745 31.075 31.823 -0.005 0.000 0.643 10 V HN 0.247 nan 8.190 nan 0.000 0.445 11 K N 0.208 120.601 120.400 -0.012 0.000 2.044 11 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 11 K C 2.230 178.820 176.600 -0.017 0.000 1.049 11 K CA 1.695 57.974 56.287 -0.014 0.000 0.927 11 K CB -0.593 31.895 32.500 -0.019 0.000 0.713 11 K HN 0.438 nan 8.250 nan 0.000 0.443 12 R N 0.568 121.056 120.500 -0.020 0.000 2.159 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 12 R C 2.336 178.634 176.300 -0.005 0.000 1.131 12 R CA 0.845 56.933 56.100 -0.019 0.000 0.982 12 R CB -0.274 30.014 30.300 -0.020 0.000 0.868 12 R HN -0.021 nan 8.270 nan 0.000 0.453 13 V N 0.582 120.494 119.914 -0.003 0.000 2.229 13 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 13 V C 2.414 178.519 176.094 0.019 0.000 1.042 13 V CA 1.982 64.287 62.300 0.008 0.000 1.000 13 V CB -0.882 30.943 31.823 0.004 0.000 0.637 13 V HN 0.408 nan 8.190 nan 0.000 0.446 14 A N 0.170 122.999 122.820 0.014 0.000 1.869 14 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 14 A C 2.226 179.831 177.584 0.034 0.000 1.203 14 A CA 2.405 54.456 52.037 0.022 0.000 0.638 14 A CB -0.838 18.172 19.000 0.016 0.000 0.831 14 A HN 0.500 nan 8.150 nan 0.000 0.450 15 L N -0.843 120.390 121.223 0.017 0.000 1.978 15 L HA -0.312 4.028 4.340 -0.000 0.000 0.218 15 L C 3.111 180.002 176.870 0.036 0.000 1.075 15 L CA 1.580 56.423 54.840 0.005 0.000 0.767 15 L CB -0.889 41.128 42.059 -0.069 0.000 0.890 15 L HN 0.467 nan 8.230 nan 0.000 0.434 16 A N -0.042 122.802 122.820 0.041 0.000 1.958 16 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 16 A C 1.890 179.556 177.584 0.137 0.000 1.178 16 A CA 2.313 54.415 52.037 0.107 0.000 0.642 16 A CB -0.560 18.500 19.000 0.101 0.000 0.816 16 A HN 0.546 nan 8.150 nan 0.000 0.453 17 D N -0.225 120.232 120.400 0.094 0.000 2.154 17 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 17 D C 1.576 177.925 176.300 0.082 0.000 0.977 17 D CA 1.190 55.240 54.000 0.083 0.000 0.869 17 D CB -0.636 40.196 40.800 0.053 0.000 1.022 17 D HN 0.460 nan 8.370 nan 0.000 0.461 18 K N -0.680 119.766 120.400 0.076 0.000 2.520 18 K HA -0.131 4.189 4.320 -0.000 0.000 0.197 18 K C 0.835 177.463 176.600 0.047 0.000 1.044 18 K CA 0.938 57.260 56.287 0.057 0.000 0.938 18 K CB 0.157 32.702 32.500 0.075 0.000 0.767 18 K HN 0.248 nan 8.250 nan 0.000 0.481 19 Y N -1.780 118.499 120.300 -0.034 0.000 2.725 19 Y HA 0.063 4.613 4.550 -0.000 0.000 0.112 19 Y C 1.444 177.370 175.900 0.044 0.000 0.888 19 Y CA -0.526 57.533 58.100 -0.068 0.000 1.840 19 Y CB -0.191 38.128 38.460 -0.236 0.000 1.177 19 Y HN -0.280 nan 8.280 nan 0.000 0.263 20 F N 1.131 121.233 119.950 0.253 0.000 2.135 20 F HA -0.357 4.170 4.527 -0.000 0.000 0.300 20 F C 2.431 178.269 175.800 0.064 0.000 1.074 20 F CA 1.494 59.571 58.000 0.127 0.000 1.262 20 F CB -1.490 37.564 39.000 0.090 0.000 1.013 20 F HN 0.298 nan 8.300 nan 0.000 0.489 21 A N -0.699 122.269 122.820 0.247 0.000 1.940 21 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 21 A C 2.046 179.685 177.584 0.092 0.000 1.190 21 A CA 2.107 54.223 52.037 0.131 0.000 0.647 21 A CB -0.406 18.648 19.000 0.089 0.000 0.821 21 A HN 0.234 nan 8.150 nan 0.000 0.457 22 K N -1.861 118.589 120.400 0.083 0.000 2.478 22 K HA 0.293 4.613 4.320 -0.000 0.000 0.205 22 K C 1.016 177.650 176.600 0.057 0.000 1.033 22 K CA -0.017 56.297 56.287 0.043 0.000 1.091 22 K CB 0.729 33.231 32.500 0.003 0.000 0.844 22 K HN 0.473 nan 8.250 nan 0.000 0.507 23 R N -0.810 119.774 120.500 0.140 0.000 2.551 23 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 23 R C 1.745 178.193 176.300 0.246 0.000 0.861 23 R CA 0.673 56.885 56.100 0.187 0.000 1.018 23 R CB 0.214 30.654 30.300 0.233 0.000 1.435 23 R HN 0.035 nan 8.270 nan 0.000 0.659 24 A N 2.561 125.564 122.820 0.306 0.000 2.084 24 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 24 A C 1.789 179.330 177.584 -0.070 0.000 1.161 24 A CA 1.718 53.718 52.037 -0.062 0.000 0.653 24 A CB -0.359 18.440 19.000 -0.335 0.000 0.802 24 A HN 0.395 nan 8.150 nan 0.000 0.457 25 E N 0.397 120.597 120.200 -0.001 0.000 2.187 25 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 25 E C 1.889 178.476 176.600 -0.021 0.000 1.004 25 E CA 1.293 57.684 56.400 -0.017 0.000 0.813 25 E CB -1.081 28.618 29.700 -0.001 0.000 0.736 25 E HN 0.683 nan 8.360 nan 0.000 0.468 26 L N 1.861 123.086 121.223 0.003 0.000 2.113 26 L HA -0.370 3.970 4.340 -0.000 0.000 0.221 26 L C 2.656 179.518 176.870 -0.013 0.000 1.084 26 L CA 2.982 57.826 54.840 0.006 0.000 0.787 26 L CB -0.364 41.726 42.059 0.050 0.000 0.893 26 L HN 0.225 nan 8.230 nan 0.000 0.440 27 K N 0.003 120.383 120.400 -0.034 0.000 1.980 27 K HA -0.229 4.091 4.320 -0.000 0.000 0.223 27 K C 1.895 178.480 176.600 -0.026 0.000 1.052 27 K CA 1.766 58.032 56.287 -0.036 0.000 0.974 27 K CB -1.076 31.383 32.500 -0.069 0.000 0.734 27 K HN 0.306 nan 8.250 nan 0.000 0.447 28 A N 1.065 123.864 122.820 -0.034 0.000 2.186 28 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 28 A C 1.646 179.211 177.584 -0.031 0.000 1.159 28 A CA 1.110 53.130 52.037 -0.029 0.000 0.680 28 A CB -0.813 18.169 19.000 -0.030 0.000 0.787 28 A HN 0.396 nan 8.150 nan 0.000 0.467 29 I N -1.659 118.889 120.570 -0.036 0.000 6.622 29 I HA 0.093 4.263 4.170 -0.000 0.000 0.221 29 I C 1.561 177.636 176.117 -0.071 0.000 0.836 29 I CA -0.279 60.989 61.300 -0.054 0.000 1.756 29 I CB -0.473 37.494 38.000 -0.054 0.000 1.344 29 I HN 0.052 nan 8.210 nan 0.000 0.460 30 I N 0.383 120.894 120.570 -0.098 0.000 2.800 30 I HA -0.170 4.000 4.170 -0.000 0.000 0.266 30 I C 1.702 177.818 176.117 -0.003 0.000 1.249 30 I CA 1.235 62.447 61.300 -0.147 0.000 1.458 30 I CB -0.733 37.145 38.000 -0.202 0.000 1.093 30 I HN 0.198 nan 8.210 nan 0.000 0.466 31 S N -0.670 115.041 115.700 0.019 0.000 2.574 31 S HA 0.140 4.610 4.470 -0.000 0.000 0.242 31 S C 0.124 174.745 174.600 0.036 0.000 0.982 31 S CA -0.383 57.851 58.200 0.056 0.000 0.977 31 S CB -0.411 62.814 63.200 0.042 0.000 0.814 31 S HN 0.561 nan 8.310 nan 0.000 0.464 32 D N -0.621 119.791 120.400 0.020 0.000 2.523 32 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 32 D C -0.458 175.854 176.300 0.020 0.000 1.094 32 D CA -0.703 53.304 54.000 0.013 0.000 0.942 32 D CB 1.358 42.154 40.800 -0.007 0.000 1.447 32 D HN -0.168 nan 8.370 nan 0.000 0.479 33 V N 3.298 123.223 119.914 0.019 0.000 2.416 33 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 33 V C -0.057 176.043 176.094 0.010 0.000 1.018 33 V CA 0.768 63.083 62.300 0.024 0.000 1.120 33 V CB -1.290 30.545 31.823 0.020 0.000 1.081 33 V HN 0.530 nan 8.190 nan 0.000 0.474 34 N N 2.591 121.297 118.700 0.010 0.000 2.778 34 N HA 0.600 5.340 4.740 -0.000 0.000 0.213 34 N C 0.193 175.705 175.510 0.004 0.000 1.647 34 N CA -0.041 53.000 53.050 -0.015 0.000 1.354 34 N CB 0.254 38.706 38.487 -0.058 0.000 0.851 34 N HN 0.581 nan 8.380 nan 0.000 0.840 41 W N 2.577 123.879 121.300 0.004 0.000 2.728 41 W HA 0.246 4.906 4.660 0.000 0.000 0.324 41 W C 0.545 177.069 176.519 0.008 0.000 1.012 41 W CA -0.730 56.619 57.345 0.007 0.000 1.279 41 W CB 1.503 30.968 29.460 0.009 0.000 1.289 41 W HN 0.400 nan 8.180 nan 0.000 0.418 42 N N 2.260 120.952 118.700 -0.012 0.000 2.137 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 42 N C 1.800 177.316 175.510 0.011 0.000 1.017 42 N CA 1.940 54.981 53.050 -0.016 0.000 0.859 42 N CB 0.337 38.777 38.487 -0.078 0.000 1.002 42 N HN 0.476 nan 8.380 nan 0.000 0.428 43 A N 0.613 123.415 122.820 -0.029 0.000 1.845 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 43 A C 2.308 179.988 177.584 0.161 0.000 1.195 43 A CA 1.300 53.368 52.037 0.051 0.000 0.616 43 A CB -1.095 17.926 19.000 0.035 0.000 0.832 43 A HN 0.237 nan 8.150 nan 0.000 0.443 44 V N 0.066 120.162 119.914 0.304 0.000 2.490 44 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 44 V C 2.388 178.577 176.094 0.158 0.000 1.061 44 V CA 1.963 64.404 62.300 0.235 0.000 1.064 44 V CB -0.376 31.590 31.823 0.238 0.000 0.670 44 V HN 0.615 nan 8.190 nan 0.000 0.461 45 L N -0.580 120.733 121.223 0.149 0.000 2.362 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 45 L C 2.207 179.126 176.870 0.081 0.000 1.134 45 L CA 1.674 56.575 54.840 0.101 0.000 0.807 45 L CB -0.347 41.763 42.059 0.086 0.000 0.927 45 L HN 0.249 nan 8.230 nan 0.000 0.447 46 K N -0.752 119.696 120.400 0.079 0.000 2.379 46 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 46 K C 1.690 178.332 176.600 0.071 0.000 1.031 46 K CA 0.299 56.622 56.287 0.061 0.000 1.037 46 K CB 0.213 32.739 32.500 0.044 0.000 0.824 46 K HN 0.188 nan 8.250 nan 0.000 0.516 47 L N 1.905 123.182 121.223 0.091 0.000 2.109 47 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 47 L C 1.891 178.827 176.870 0.110 0.000 1.086 47 L CA 1.660 56.557 54.840 0.096 0.000 0.760 47 L CB -0.289 41.836 42.059 0.110 0.000 0.910 47 L HN 0.110 nan 8.230 nan 0.000 0.437 48 Q N -0.954 118.926 119.800 0.135 0.000 2.458 48 Q HA -0.122 4.218 4.340 -0.000 0.000 0.215 48 Q C 0.503 176.586 176.000 0.139 0.000 0.989 48 Q CA 1.363 57.281 55.803 0.192 0.000 0.895 48 Q CB -2.237 26.620 28.738 0.199 0.000 0.934 48 Q HN 0.404 nan 8.270 nan 0.000 0.475 49 T N 1.109 115.712 114.554 0.082 0.000 2.775 49 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 49 T C 0.343 175.046 174.700 0.005 0.000 0.909 49 T CA 0.099 62.223 62.100 0.040 0.000 1.081 49 T CB 0.354 69.241 68.868 0.032 0.000 0.891 49 T HN 0.373 nan 8.240 nan 0.000 0.544 50 L N 4.047 125.241 121.223 -0.048 0.000 1.355 50 L HA 0.141 4.481 4.340 -0.000 0.000 0.124 50 L C -1.156 175.566 176.870 -0.247 0.000 1.354 50 L CA 0.170 54.946 54.840 -0.105 0.000 1.228 50 L CB -0.625 41.399 42.059 -0.060 0.000 2.529 50 L HN 0.387 nan 8.230 nan 0.000 0.476 51 P HA 0.076 nan 4.420 nan 0.000 0.214 51 P C 0.962 178.047 177.300 -0.359 0.000 1.163 51 P CA 1.283 64.009 63.100 -0.624 0.000 0.881 51 P CB 0.374 31.450 31.700 -1.040 0.000 0.775 52 R N 0.065 120.443 120.500 -0.204 0.000 2.337 52 R HA -0.215 4.125 4.340 -0.000 0.000 0.112 52 R C 1.365 177.636 176.300 -0.050 0.000 0.919 52 R CA 2.554 58.615 56.100 -0.065 0.000 1.731 52 R CB -2.526 27.733 30.300 -0.069 0.000 0.491 52 R HN 0.115 nan 8.270 nan 0.000 0.693 53 D N 0.088 120.434 120.400 -0.091 0.000 2.389 53 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 53 D C 1.198 177.460 176.300 -0.063 0.000 0.974 53 D CA 1.381 55.343 54.000 -0.062 0.000 0.923 53 D CB -0.146 40.610 40.800 -0.073 0.000 0.892 53 D HN 0.410 nan 8.370 nan 0.000 0.518 54 S N -0.151 115.454 115.700 -0.158 0.000 2.555 54 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 54 S C 0.751 175.470 174.600 0.198 0.000 0.978 54 S CA -0.097 57.994 58.200 -0.182 0.000 0.934 54 S CB 0.126 62.895 63.200 -0.718 0.000 0.766 54 S HN -0.021 nan 8.310 nan 0.000 0.533 55 S N 3.421 119.295 115.700 0.289 0.000 2.562 55 S HA 0.175 4.645 4.470 -0.000 0.000 0.281 55 S C -1.310 173.393 174.600 0.173 0.000 1.333 55 S CA -0.844 57.565 58.200 0.349 0.000 1.052 55 S CB 1.178 64.505 63.200 0.211 0.000 0.884 55 S HN 0.462 nan 8.310 nan 0.000 0.506 56 P HA -0.005 nan 4.420 nan 0.000 0.217 56 P C 0.366 177.682 177.300 0.027 0.000 1.154 56 P CA 0.679 63.818 63.100 0.064 0.000 0.841 56 P CB -0.007 31.718 31.700 0.042 0.000 0.788 57 S N 0.295 116.005 115.700 0.017 0.000 3.120 57 S HA 0.141 4.611 4.470 -0.000 0.000 0.259 57 S C 1.178 175.777 174.600 -0.002 0.000 1.191 57 S CA 0.129 58.328 58.200 -0.000 0.000 1.257 57 S CB -0.866 62.331 63.200 -0.005 0.000 0.964 57 S HN 0.199 nan 8.310 nan 0.000 0.473 58 R N -0.211 120.288 120.500 -0.001 0.000 2.509 58 R HA 0.202 4.542 4.340 -0.000 0.000 0.297 58 R C 0.138 176.419 176.300 -0.031 0.000 0.951 58 R CA -0.021 56.072 56.100 -0.010 0.000 1.103 58 R CB 0.476 30.778 30.300 0.004 0.000 1.283 58 R HN 0.325 nan 8.270 nan 0.000 0.534 59 Q N 0.404 120.180 119.800 -0.040 0.000 2.237 59 Q HA 0.222 4.562 4.340 -0.000 0.000 0.219 59 Q C 0.480 176.419 176.000 -0.102 0.000 0.999 59 Q CA -0.016 55.747 55.803 -0.067 0.000 0.959 59 Q CB 0.832 29.530 28.738 -0.066 0.000 1.173 59 Q HN 0.138 nan 8.270 nan 0.000 0.527 60 R N -0.323 120.091 120.500 -0.144 0.000 2.544 60 R HA 0.325 4.665 4.340 -0.000 0.000 0.426 60 R C -0.178 175.934 176.300 -0.314 0.000 0.943 60 R CA 0.049 56.032 56.100 -0.195 0.000 1.162 60 R CB -0.117 30.087 30.300 -0.159 0.000 1.588 60 R HN 0.666 nan 8.270 nan 0.000 0.563 61 N N 1.418 119.905 118.700 -0.355 0.000 3.662 61 N HA -0.357 4.383 4.740 -0.000 0.000 0.214 61 N C -0.990 174.315 175.510 -0.342 0.000 0.173 61 N CA 2.561 55.285 53.050 -0.543 0.000 3.089 61 N CB -0.926 36.690 38.487 -1.452 0.000 1.212 61 N HN 0.483 nan 8.380 nan 0.000 0.333 62 R N -1.744 118.566 120.500 -0.317 0.000 1.024 62 R HA -0.179 4.161 4.340 -0.000 0.000 0.429 62 R C -0.459 175.861 176.300 0.033 0.000 1.365 62 R CA 0.602 56.643 56.100 -0.098 0.000 1.302 62 R CB -1.468 28.792 30.300 -0.066 0.000 3.631 62 R HN 0.706 nan 8.270 nan 0.000 0.508 63 C N 2.882 122.248 119.300 0.111 0.000 2.657 63 C HA 0.109 4.569 4.460 -0.000 0.000 0.404 63 C C 2.173 177.232 174.990 0.115 0.000 1.369 63 C CA 0.072 59.190 59.018 0.167 0.000 1.665 63 C CB -0.020 27.800 27.740 0.134 0.000 2.453 63 C HN 0.862 nan 8.230 nan 0.000 0.599 64 R N 2.813 123.397 120.500 0.139 0.000 2.103 64 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 64 R C 2.167 178.509 176.300 0.070 0.000 1.142 64 R CA 2.417 58.575 56.100 0.096 0.000 0.960 64 R CB -0.210 30.155 30.300 0.109 0.000 0.858 64 R HN 0.906 nan 8.270 nan 0.000 0.439 65 Q N -1.077 118.766 119.800 0.073 0.000 1.967 65 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 65 Q C 1.922 177.949 176.000 0.046 0.000 0.985 65 Q CA 2.614 58.449 55.803 0.052 0.000 0.839 65 Q CB -0.080 28.688 28.738 0.050 0.000 0.906 65 Q HN 0.606 nan 8.270 nan 0.000 0.423 66 T N -5.362 109.224 114.554 0.053 0.000 3.535 66 T HA 0.449 4.799 4.350 -0.000 0.000 0.223 66 T C 1.277 176.002 174.700 0.042 0.000 0.933 66 T CA 0.452 62.579 62.100 0.044 0.000 1.445 66 T CB 0.045 68.941 68.868 0.047 0.000 1.286 66 T HN 0.333 nan 8.240 nan 0.000 0.436 67 G N 0.248 109.078 108.800 0.051 0.000 4.106 67 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 67 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 67 G C 0.029 174.950 174.900 0.035 0.000 0.853 67 G CA -0.747 44.374 45.100 0.035 0.000 0.920 67 G HN 0.464 nan 8.290 nan 0.000 0.715 68 R N 1.665 122.203 120.500 0.063 0.000 2.763 68 R HA 0.044 4.384 4.340 -0.000 0.000 0.348 68 R C -0.872 175.462 176.300 0.056 0.000 0.826 68 R CA 0.024 56.170 56.100 0.077 0.000 1.109 68 R CB 0.827 31.194 30.300 0.112 0.000 0.889 68 R HN 0.213 nan 8.270 nan 0.000 0.402 69 P HA -0.186 nan 4.420 nan 0.000 0.220 69 P C 0.376 177.597 177.300 -0.133 0.000 1.148 69 P CA 1.425 64.456 63.100 -0.115 0.000 0.803 69 P CB 0.198 31.790 31.700 -0.180 0.000 0.782 70 H N 0.623 119.718 119.070 0.042 0.000 2.716 70 H HA 0.155 4.711 4.556 -0.000 0.000 0.327 70 H C 1.088 176.488 175.328 0.119 0.000 1.135 70 H CA 1.039 57.125 56.048 0.063 0.000 1.611 70 H CB -1.134 28.657 29.762 0.049 0.000 1.596 70 H HN 0.015 nan 8.280 nan 0.000 0.725 71 G N 1.142 110.109 108.800 0.278 0.000 2.349 71 G HA2 0.035 3.995 3.960 -0.000 0.000 0.279 71 G HA3 0.035 3.995 3.960 -0.000 0.000 0.279 71 G C -0.698 174.359 174.900 0.261 0.000 0.739 71 G CA 0.579 45.801 45.100 0.204 0.000 1.132 71 G HN 0.258 nan 8.290 nan 0.000 0.306 72 F N 2.638 122.628 119.950 0.067 0.000 2.613 72 F HA 0.696 5.223 4.527 0.000 0.000 0.310 72 F C -1.047 174.771 175.800 0.029 0.000 1.085 72 F CA -1.421 56.608 58.000 0.049 0.000 0.945 72 F CB 1.708 40.727 39.000 0.032 0.000 1.298 72 F HN 0.198 nan 8.300 nan 0.000 0.455 73 L N 6.795 127.343 121.223 -1.124 0.000 2.471 73 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 73 L C 0.862 177.010 176.870 -1.202 0.000 0.985 73 L CA -0.745 53.583 54.840 -0.854 0.000 0.868 73 L CB 1.843 43.628 42.059 -0.457 0.000 1.203 73 L HN 0.780 nan 8.230 nan 0.000 0.429 74 R N 0.881 120.862 120.500 -0.865 0.000 2.165 74 R HA -0.288 4.052 4.340 -0.000 0.000 0.254 74 R C 1.722 177.834 176.300 -0.314 0.000 1.153 74 R CA 1.862 57.757 56.100 -0.342 0.000 0.971 74 R CB -0.182 30.107 30.300 -0.019 0.000 0.878 74 R HN 0.411 nan 8.270 nan 0.000 0.449 75 K N 0.841 120.975 120.400 -0.444 0.000 1.980 75 K HA -0.165 4.155 4.320 -0.000 0.000 0.223 75 K C 1.803 178.210 176.600 -0.323 0.000 1.052 75 K CA 2.037 58.033 56.287 -0.485 0.000 0.974 75 K CB -0.560 31.385 32.500 -0.925 0.000 0.734 75 K HN 0.206 nan 8.250 nan 0.000 0.447 76 F N -0.782 119.080 119.950 -0.148 0.000 2.661 76 F HA 0.167 4.694 4.527 0.000 0.000 0.298 76 F C 1.618 177.362 175.800 -0.092 0.000 1.137 76 F CA 0.122 58.060 58.000 -0.103 0.000 1.454 76 F CB -0.015 38.926 39.000 -0.097 0.000 1.103 76 F HN 0.419 nan 8.300 nan 0.000 0.577 77 G N 1.088 109.843 108.800 -0.076 0.000 2.166 77 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 77 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 77 G C -0.153 174.857 174.900 0.183 0.000 0.986 77 G CA 0.097 45.241 45.100 0.072 0.000 0.683 77 G HN 0.197 nan 8.290 nan 0.000 0.527 78 L N 0.645 121.909 121.223 0.069 0.000 2.304 78 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 78 L C 1.163 178.108 176.870 0.126 0.000 1.010 78 L CA -0.138 54.783 54.840 0.136 0.000 0.813 78 L CB 1.698 43.824 42.059 0.111 0.000 1.315 78 L HN 0.399 nan 8.230 nan 0.000 0.445 79 S N -0.013 115.783 115.700 0.160 0.000 2.592 79 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 79 S C 1.159 175.822 174.600 0.106 0.000 1.326 79 S CA -0.223 58.073 58.200 0.160 0.000 1.024 79 S CB 0.639 63.926 63.200 0.146 0.000 0.921 79 S HN 0.686 nan 8.310 nan 0.000 0.527 80 R N 1.052 121.613 120.500 0.102 0.000 2.174 80 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 80 R C 1.428 177.766 176.300 0.064 0.000 1.165 80 R CA 2.094 58.242 56.100 0.079 0.000 0.984 80 R CB -0.811 29.534 30.300 0.075 0.000 0.873 80 R HN 0.815 nan 8.270 nan 0.000 0.456 81 I N 0.765 121.372 120.570 0.062 0.000 2.188 81 I HA -0.183 3.987 4.170 -0.000 0.000 0.237 81 I C 2.055 178.192 176.117 0.034 0.000 1.073 81 I CA 0.868 62.194 61.300 0.044 0.000 1.359 81 I CB -0.443 37.583 38.000 0.043 0.000 1.083 81 I HN 0.032 nan 8.210 nan 0.000 0.412 82 K N 1.210 121.634 120.400 0.040 0.000 2.089 82 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 82 K C 2.125 178.726 176.600 0.003 0.000 1.048 82 K CA 1.204 57.506 56.287 0.026 0.000 0.926 82 K CB -1.293 31.232 32.500 0.041 0.000 0.714 82 K HN 0.219 nan 8.250 nan 0.000 0.448 83 V N 1.577 121.500 119.914 0.015 0.000 2.220 83 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 83 V C 2.722 178.777 176.094 -0.066 0.000 1.056 83 V CA 2.432 64.713 62.300 -0.032 0.000 1.016 83 V CB -0.574 31.288 31.823 0.064 0.000 0.639 83 V HN 0.399 nan 8.190 nan 0.000 0.446 84 R N -0.143 120.345 120.500 -0.019 0.000 2.083 84 R HA -0.267 4.073 4.340 -0.000 0.000 0.237 84 R C 2.395 178.678 176.300 -0.029 0.000 1.137 84 R CA 2.402 58.489 56.100 -0.021 0.000 0.951 84 R CB -0.387 29.915 30.300 0.003 0.000 0.851 84 R HN 0.706 nan 8.270 nan 0.000 0.434 85 E N -0.451 119.738 120.200 -0.018 0.000 2.038 85 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 85 E C 1.789 178.370 176.600 -0.031 0.000 1.000 85 E CA 1.611 58.001 56.400 -0.017 0.000 0.803 85 E CB -0.136 29.560 29.700 -0.006 0.000 0.750 85 E HN 0.516 nan 8.360 nan 0.000 0.448 86 A N 0.914 123.707 122.820 -0.045 0.000 1.872 86 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 86 A C 2.419 179.953 177.584 -0.083 0.000 1.187 86 A CA 1.480 53.481 52.037 -0.059 0.000 0.614 86 A CB -0.864 18.096 19.000 -0.067 0.000 0.826 86 A HN 0.397 nan 8.150 nan 0.000 0.442 87 A N -0.851 121.897 122.820 -0.120 0.000 1.997 87 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 87 A C 2.115 179.648 177.584 -0.084 0.000 1.172 87 A CA 2.183 54.136 52.037 -0.141 0.000 0.645 87 A CB -0.524 18.373 19.000 -0.173 0.000 0.813 87 A HN 0.437 nan 8.150 nan 0.000 0.454 88 M N -1.041 118.524 119.600 -0.058 0.000 2.200 88 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 88 M C 1.932 178.212 176.300 -0.033 0.000 1.066 88 M CA 1.232 56.510 55.300 -0.038 0.000 1.127 88 M CB -1.001 31.583 32.600 -0.026 0.000 1.379 88 M HN 0.384 nan 8.290 nan 0.000 0.420 89 R N -0.116 120.362 120.500 -0.036 0.000 2.323 89 R HA 0.133 4.473 4.340 -0.000 0.000 0.198 89 R C 0.882 177.163 176.300 -0.033 0.000 0.988 89 R CA 0.529 56.612 56.100 -0.029 0.000 1.041 89 R CB -0.257 30.027 30.300 -0.026 0.000 0.926 89 R HN 0.593 nan 8.270 nan 0.000 0.476 90 G N 1.396 110.170 108.800 -0.043 0.000 2.176 90 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 90 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 90 G C 0.446 175.317 174.900 -0.049 0.000 1.024 90 G CA 0.332 45.406 45.100 -0.045 0.000 0.755 90 G HN 0.454 nan 8.290 nan 0.000 0.507 91 E N -0.898 119.266 120.200 -0.060 0.000 2.230 91 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 91 E C 1.132 177.686 176.600 -0.076 0.000 0.987 91 E CA 0.405 56.771 56.400 -0.057 0.000 0.841 91 E CB 0.403 30.071 29.700 -0.053 0.000 0.783 91 E HN 0.680 nan 8.360 nan 0.000 0.481 92 I N 3.835 124.334 120.570 -0.118 0.000 2.315 92 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 92 I C -2.096 173.956 176.117 -0.109 0.000 1.006 92 I CA -2.323 58.882 61.300 -0.160 0.000 1.265 92 I CB 1.093 38.891 38.000 -0.337 0.000 1.387 92 I HN -0.175 nan 8.210 nan 0.000 0.475 93 P HA 0.099 nan 4.420 nan 0.000 0.271 93 P C 0.649 177.939 177.300 -0.017 0.000 1.216 93 P CA 0.151 63.233 63.100 -0.029 0.000 0.776 93 P CB 1.085 32.781 31.700 -0.008 0.000 0.881 94 G N 1.381 110.176 108.800 -0.009 0.000 2.203 94 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 94 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 94 G C -0.320 174.585 174.900 0.007 0.000 1.012 94 G CA 0.165 45.268 45.100 0.005 0.000 0.749 94 G HN 0.583 nan 8.290 nan 0.000 0.512 95 L N 0.439 121.647 121.223 -0.025 0.000 2.325 95 L HA 0.824 5.164 4.340 -0.000 0.000 0.281 95 L C 0.000 176.852 176.870 -0.030 0.000 1.004 95 L CA -0.721 54.099 54.840 -0.033 0.000 0.823 95 L CB 1.177 43.153 42.059 -0.139 0.000 1.236 95 L HN 0.462 nan 8.230 nan 0.000 0.415 96 K N 2.676 123.078 120.400 0.003 0.000 2.548 96 K HA 0.510 4.830 4.320 -0.000 0.000 0.282 96 K C -1.155 175.465 176.600 0.033 0.000 1.006 96 K CA -1.138 55.154 56.287 0.008 0.000 0.892 96 K CB 0.990 33.496 32.500 0.010 0.000 1.499 96 K HN 0.050 nan 8.250 nan 0.000 0.433 97 K N 1.146 121.564 120.400 0.030 0.000 2.405 97 K HA 0.015 4.335 4.320 -0.000 0.000 0.273 97 K C -0.051 176.595 176.600 0.077 0.000 1.116 97 K CA 0.454 56.768 56.287 0.045 0.000 1.155 97 K CB -0.164 32.353 32.500 0.027 0.000 0.858 97 K HN 0.684 nan 8.250 nan 0.000 0.477 98 A N 2.877 125.769 122.820 0.119 0.000 2.354 98 A HA 0.488 4.808 4.320 -0.000 0.000 0.269 98 A C 0.127 177.857 177.584 0.243 0.000 1.109 98 A CA -0.299 51.863 52.037 0.208 0.000 0.800 98 A CB 0.398 19.559 19.000 0.268 0.000 1.045 98 A HN 0.758 nan 8.150 nan 0.000 0.489 99 S N 0.484 116.381 115.700 0.328 0.000 2.552 99 S HA 0.801 5.271 4.470 -0.000 0.000 0.272 99 S C -0.926 173.912 174.600 0.397 0.000 1.150 99 S CA -0.287 58.026 58.200 0.188 0.000 0.849 99 S CB 0.542 63.763 63.200 0.034 0.000 1.113 99 S HN 2.079 nan 8.310 nan 0.000 0.458 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535