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 2wwl_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 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 2 K N 1.382 121.766 120.400 -0.026 0.000 2.102 2 K HA 0.394 4.714 4.320 0.000 0.000 0.244 2 K C 0.422 177.011 176.600 -0.018 0.000 1.021 2 K CA -0.151 56.126 56.287 -0.017 0.000 0.913 2 K CB 0.517 33.009 32.500 -0.013 0.000 1.062 2 K HN 0.540 nan 8.250 nan 0.000 0.485 3 Q N 0.806 120.599 119.800 -0.012 0.000 2.082 3 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 3 Q C 2.140 178.132 176.000 -0.014 0.000 1.002 3 Q CA 2.881 58.677 55.803 -0.011 0.000 0.868 3 Q CB -0.721 28.014 28.738 -0.006 0.000 0.931 3 Q HN 0.745 nan 8.270 nan 0.000 0.414 4 S N 0.061 115.753 115.700 -0.014 0.000 2.353 4 S HA -0.161 4.309 4.470 0.000 0.000 0.222 4 S C 1.911 176.497 174.600 -0.023 0.000 1.035 4 S CA 1.606 59.797 58.200 -0.016 0.000 1.025 4 S CB -0.323 62.869 63.200 -0.014 0.000 0.902 4 S HN 0.342 nan 8.310 nan 0.000 0.440 5 M N 1.232 120.815 119.600 -0.028 0.000 2.106 5 M HA -0.192 4.288 4.480 0.000 0.000 0.259 5 M C 2.311 178.583 176.300 -0.046 0.000 1.068 5 M CA 1.456 56.733 55.300 -0.039 0.000 1.100 5 M CB -0.506 32.066 32.600 -0.047 0.000 1.351 5 M HN 0.237 nan 8.290 nan 0.000 0.404 6 K N 0.666 121.039 120.400 -0.043 0.000 2.015 6 K HA -0.226 4.094 4.320 0.000 0.000 0.216 6 K C 2.029 178.607 176.600 -0.037 0.000 1.052 6 K CA 1.961 58.221 56.287 -0.044 0.000 0.937 6 K CB -0.256 32.225 32.500 -0.031 0.000 0.719 6 K HN 0.305 nan 8.250 nan 0.000 0.446 7 A N 1.521 124.325 122.820 -0.026 0.000 1.903 7 A HA -0.265 4.055 4.320 0.000 0.000 0.219 7 A C 2.059 179.632 177.584 -0.019 0.000 1.191 7 A CA 2.056 54.082 52.037 -0.019 0.000 0.638 7 A CB -0.719 18.273 19.000 -0.013 0.000 0.823 7 A HN 0.415 nan 8.150 nan 0.000 0.451 8 R N -0.991 119.495 120.500 -0.024 0.000 2.136 8 R HA -0.254 4.086 4.340 0.000 0.000 0.242 8 R C 2.260 178.543 176.300 -0.028 0.000 1.131 8 R CA 1.941 58.026 56.100 -0.025 0.000 0.937 8 R CB -0.447 29.834 30.300 -0.031 0.000 0.863 8 R HN 0.614 nan 8.270 nan 0.000 0.435 9 E N 0.429 120.605 120.200 -0.040 0.000 2.152 9 E HA -0.089 4.261 4.350 0.000 0.000 0.192 9 E C 1.923 178.501 176.600 -0.037 0.000 0.983 9 E CA 0.771 57.142 56.400 -0.048 0.000 0.818 9 E CB 0.034 29.689 29.700 -0.075 0.000 0.758 9 E HN 0.110 nan 8.360 nan 0.000 0.467 10 V N 1.115 121.012 119.914 -0.028 0.000 2.255 10 V HA -0.289 3.831 4.120 0.000 0.000 0.247 10 V C 2.486 178.577 176.094 -0.005 0.000 1.051 10 V CA 2.271 64.562 62.300 -0.015 0.000 1.018 10 V CB -0.594 31.222 31.823 -0.010 0.000 0.641 10 V HN 0.294 nan 8.190 nan 0.000 0.445 11 K N -0.112 120.287 120.400 -0.003 0.000 2.209 11 K HA -0.217 4.103 4.320 0.000 0.000 0.204 11 K C 2.372 178.981 176.600 0.015 0.000 1.048 11 K CA 1.502 57.794 56.287 0.008 0.000 0.940 11 K CB -0.118 32.385 32.500 0.006 0.000 0.729 11 K HN 0.305 nan 8.250 nan 0.000 0.451 12 R N -0.041 120.460 120.500 0.002 0.000 2.115 12 R HA -0.055 4.285 4.340 0.000 0.000 0.230 12 R C 1.894 178.202 176.300 0.014 0.000 1.111 12 R CA 0.949 57.052 56.100 0.004 0.000 0.976 12 R CB 0.160 30.448 30.300 -0.020 0.000 0.870 12 R HN 0.046 nan 8.270 nan 0.000 0.445 13 V N 0.167 120.083 119.914 0.004 0.000 2.878 13 V HA -0.004 4.116 4.120 0.000 0.000 0.250 13 V C 2.165 178.274 176.094 0.026 0.000 1.075 13 V CA 1.284 63.587 62.300 0.005 0.000 1.096 13 V CB 0.280 32.095 31.823 -0.012 0.000 0.724 13 V HN 0.448 nan 8.190 nan 0.000 0.467 14 A N 0.138 122.975 122.820 0.027 0.000 1.865 14 A HA -0.192 4.128 4.320 0.000 0.000 0.217 14 A C 2.146 179.762 177.584 0.053 0.000 1.191 14 A CA 1.907 53.964 52.037 0.033 0.000 0.623 14 A CB -0.576 18.439 19.000 0.025 0.000 0.826 14 A HN 0.469 nan 8.150 nan 0.000 0.444 15 L N -0.794 120.477 121.223 0.079 0.000 2.217 15 L HA -0.104 4.236 4.340 0.000 0.000 0.211 15 L C 2.984 179.983 176.870 0.213 0.000 1.107 15 L CA 0.626 55.551 54.840 0.142 0.000 0.783 15 L CB -0.433 41.738 42.059 0.187 0.000 0.919 15 L HN 0.453 nan 8.230 nan 0.000 0.442 16 A N -0.089 122.832 122.820 0.168 0.000 2.009 16 A HA -0.274 4.046 4.320 0.000 0.000 0.222 16 A C 1.732 179.438 177.584 0.202 0.000 1.175 16 A CA 2.156 54.298 52.037 0.176 0.000 0.651 16 A CB -0.485 18.561 19.000 0.075 0.000 0.815 16 A HN 0.449 nan 8.150 nan 0.000 0.459 17 D N -1.170 119.306 120.400 0.127 0.000 2.340 17 D HA 0.048 4.689 4.640 0.000 0.000 0.220 17 D C 0.825 177.126 176.300 0.001 0.000 1.039 17 D CA 0.472 54.528 54.000 0.093 0.000 0.866 17 D CB 0.129 40.965 40.800 0.059 0.000 0.913 17 D HN 0.496 nan 8.370 nan 0.000 0.523 18 K N -0.125 120.228 120.400 -0.079 0.000 2.469 18 K HA 0.113 4.433 4.320 0.000 0.000 0.204 18 K C -0.222 175.883 176.600 -0.826 0.000 1.047 18 K CA -0.150 55.942 56.287 -0.325 0.000 1.072 18 K CB 0.990 33.302 32.500 -0.312 0.000 0.863 18 K HN 0.048 nan 8.250 nan 0.000 0.530 19 Y N -0.930 119.413 120.300 0.072 0.000 2.890 19 Y HA 0.247 4.797 4.550 0.000 0.000 0.266 19 Y C -0.708 175.291 175.900 0.165 0.000 1.090 19 Y CA -0.710 57.441 58.100 0.085 0.000 1.258 19 Y CB 0.796 39.301 38.460 0.076 0.000 1.346 19 Y HN -0.016 nan 8.280 nan 0.000 0.578 20 F N 0.495 120.468 119.950 0.038 0.000 3.613 20 F HA 0.646 5.173 4.527 0.000 0.000 0.422 20 F C -0.285 175.514 175.800 -0.002 0.000 1.068 20 F CA -0.243 57.776 58.000 0.031 0.000 1.450 20 F CB -0.176 38.852 39.000 0.046 0.000 2.555 20 F HN -0.044 nan 8.300 nan 0.000 0.763 21 A N 3.654 126.357 122.820 -0.195 0.000 1.567 21 A HA 0.186 4.506 4.320 0.000 0.000 0.151 21 A C 1.374 178.824 177.584 -0.223 0.000 1.545 21 A CA 0.240 52.170 52.037 -0.178 0.000 2.268 21 A CB 0.071 19.030 19.000 -0.068 0.000 2.334 21 A HN 0.351 nan 8.150 nan 0.000 1.256 22 K N 0.248 120.560 120.400 -0.147 0.000 2.097 22 K HA -0.107 4.213 4.320 0.000 0.000 0.205 22 K C 1.427 177.932 176.600 -0.159 0.000 1.050 22 K CA 1.624 57.827 56.287 -0.140 0.000 0.938 22 K CB -0.304 32.139 32.500 -0.095 0.000 0.718 22 K HN 0.255 nan 8.250 nan 0.000 0.442 23 R N 1.033 121.446 120.500 -0.146 0.000 2.355 23 R HA -0.011 4.329 4.340 0.000 0.000 0.219 23 R C 1.966 178.184 176.300 -0.138 0.000 1.107 23 R CA 1.101 57.136 56.100 -0.109 0.000 1.021 23 R CB -0.671 29.590 30.300 -0.065 0.000 0.852 23 R HN 0.445 nan 8.270 nan 0.000 0.475 24 A N 0.754 123.367 122.820 -0.344 0.000 1.881 24 A HA 0.015 4.335 4.320 0.000 0.000 0.210 24 A C 1.688 179.035 177.584 -0.396 0.000 1.239 24 A CA 0.444 52.060 52.037 -0.701 0.000 0.629 24 A CB -0.142 17.861 19.000 -1.662 0.000 0.906 24 A HN 0.153 nan 8.150 nan 0.000 0.460 25 E N 0.591 120.594 120.200 -0.328 0.000 2.153 25 E HA -0.098 4.252 4.350 0.000 0.000 0.194 25 E C 1.819 178.356 176.600 -0.104 0.000 0.988 25 E CA 0.861 57.159 56.400 -0.171 0.000 0.811 25 E CB -0.401 29.218 29.700 -0.135 0.000 0.746 25 E HN 0.601 nan 8.360 nan 0.000 0.466 26 L N 0.533 121.695 121.223 -0.102 0.000 2.005 26 L HA -0.174 4.166 4.340 0.000 0.000 0.207 26 L C 2.468 179.319 176.870 -0.031 0.000 1.072 26 L CA 1.419 56.224 54.840 -0.059 0.000 0.744 26 L CB -0.361 41.668 42.059 -0.050 0.000 0.895 26 L HN 0.045 nan 8.230 nan 0.000 0.433 27 K N -0.144 120.248 120.400 -0.013 0.000 2.097 27 K HA -0.171 4.149 4.320 0.000 0.000 0.206 27 K C 1.671 178.290 176.600 0.032 0.000 1.049 27 K CA 1.316 57.625 56.287 0.036 0.000 0.933 27 K CB 0.041 32.604 32.500 0.106 0.000 0.717 27 K HN 0.329 nan 8.250 nan 0.000 0.442 28 A N 1.023 123.858 122.820 0.026 0.000 2.901 28 A HA 0.108 4.428 4.320 0.000 0.000 0.212 28 A C 1.871 179.456 177.584 0.001 0.000 2.026 28 A CA 0.463 52.520 52.037 0.033 0.000 0.806 28 A CB -0.872 18.169 19.000 0.069 0.000 1.353 28 A HN 0.184 nan 8.150 nan 0.000 0.496 29 I N 0.611 121.176 120.570 -0.008 0.000 2.074 29 I HA -0.322 3.848 4.170 0.000 0.000 0.238 29 I C 1.709 177.807 176.117 -0.031 0.000 1.037 29 I CA 1.940 63.229 61.300 -0.019 0.000 1.301 29 I CB -0.773 37.213 38.000 -0.024 0.000 1.016 29 I HN 0.348 nan 8.210 nan 0.000 0.400 30 I N 0.555 121.103 120.570 -0.036 0.000 3.434 30 I HA -0.118 4.052 4.170 0.000 0.000 0.308 30 I C 0.637 176.725 176.117 -0.049 0.000 1.269 30 I CA 0.697 61.972 61.300 -0.042 0.000 1.265 30 I CB -0.606 37.369 38.000 -0.041 0.000 1.005 30 I HN 0.199 nan 8.210 nan 0.000 0.554 31 S N -1.103 114.567 115.700 -0.050 0.000 2.857 31 S HA 0.134 4.604 4.470 0.000 0.000 0.238 31 S C -0.395 174.169 174.600 -0.061 0.000 0.875 31 S CA -0.540 57.624 58.200 -0.059 0.000 1.368 31 S CB 0.513 63.691 63.200 -0.036 0.000 1.238 31 S HN 0.531 nan 8.310 nan 0.000 0.635 32 D N -0.688 119.678 120.400 -0.055 0.000 2.713 32 D HA 0.447 5.087 4.640 0.000 0.000 0.306 32 D C -0.581 175.692 176.300 -0.045 0.000 1.299 32 D CA -0.143 53.828 54.000 -0.047 0.000 0.823 32 D CB 1.203 41.989 40.800 -0.023 0.000 1.353 32 D HN 0.117 nan 8.370 nan 0.000 0.447 33 V N 0.770 120.663 119.914 -0.035 0.000 5.487 33 V HA -0.246 3.874 4.120 0.000 0.000 0.302 33 V C -0.407 175.665 176.094 -0.036 0.000 0.511 33 V CA 0.916 63.200 62.300 -0.027 0.000 0.684 33 V CB -2.582 29.231 31.823 -0.017 0.000 0.458 33 V HN 0.813 nan 8.190 nan 0.000 1.195 34 N N -1.818 116.851 118.700 -0.052 0.000 4.790 34 N HA 0.219 4.959 4.740 0.000 0.000 0.352 34 N C -0.432 175.025 175.510 -0.090 0.000 1.812 34 N CA 1.371 54.381 53.050 -0.066 0.000 2.823 34 N CB -0.558 37.905 38.487 -0.041 0.000 0.434 34 N HN 2.150 nan 8.380 nan 0.000 0.755 41 W N -2.880 118.422 121.300 0.004 0.000 3.354 41 W HA 0.419 5.079 4.660 0.000 0.000 0.405 41 W C 0.736 177.257 176.519 0.004 0.000 1.179 41 W CA -0.501 56.846 57.345 0.003 0.000 1.350 41 W CB -0.429 29.033 29.460 0.003 0.000 1.440 41 W HN -0.248 nan 8.180 nan 0.000 0.643 42 N N 0.262 119.200 118.700 0.397 0.000 2.334 42 N HA -0.110 4.630 4.740 0.000 0.000 0.187 42 N C 1.718 177.332 175.510 0.172 0.000 1.016 42 N CA 2.378 55.559 53.050 0.217 0.000 0.879 42 N CB -0.358 38.230 38.487 0.168 0.000 0.965 42 N HN 0.503 nan 8.380 nan 0.000 0.438 43 A N 0.415 123.371 122.820 0.227 0.000 1.862 43 A HA -0.205 4.115 4.320 0.000 0.000 0.214 43 A C 2.291 179.857 177.584 -0.031 0.000 1.228 43 A CA 1.904 53.984 52.037 0.072 0.000 0.665 43 A CB -1.387 17.593 19.000 -0.034 0.000 0.845 43 A HN 0.135 nan 8.150 nan 0.000 0.459 44 V N 0.253 120.079 119.914 -0.146 0.000 2.277 44 V HA -0.350 3.770 4.120 0.000 0.000 0.255 44 V C 2.453 178.515 176.094 -0.054 0.000 1.074 44 V CA 2.517 64.741 62.300 -0.126 0.000 1.058 44 V CB -0.736 30.976 31.823 -0.185 0.000 0.656 44 V HN 0.547 nan 8.190 nan 0.000 0.449 45 L N 0.272 121.479 121.223 -0.026 0.000 1.950 45 L HA -0.314 4.026 4.340 0.000 0.000 0.233 45 L C 2.674 179.544 176.870 0.001 0.000 1.090 45 L CA 2.894 57.732 54.840 -0.003 0.000 0.809 45 L CB -1.070 41.001 42.059 0.018 0.000 0.905 45 L HN 0.476 nan 8.230 nan 0.000 0.439 46 K N 0.252 120.660 120.400 0.013 0.000 2.442 46 K HA -0.181 4.139 4.320 0.000 0.000 0.200 46 K C 1.744 178.352 176.600 0.013 0.000 1.045 46 K CA 1.423 57.719 56.287 0.015 0.000 0.937 46 K CB -0.268 32.246 32.500 0.023 0.000 0.757 46 K HN 0.383 nan 8.250 nan 0.000 0.474 47 L N 0.821 122.049 121.223 0.007 0.000 2.056 47 L HA -0.079 4.261 4.340 0.000 0.000 0.202 47 L C 2.819 179.697 176.870 0.014 0.000 1.086 47 L CA 0.980 55.825 54.840 0.009 0.000 0.758 47 L CB -0.732 41.324 42.059 -0.005 0.000 0.912 47 L HN 0.221 nan 8.230 nan 0.000 0.446 48 Q N -0.171 119.632 119.800 0.003 0.000 2.173 48 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 48 Q C 0.830 176.834 176.000 0.006 0.000 0.989 48 Q CA 1.783 57.591 55.803 0.007 0.000 0.872 48 Q CB -0.278 28.457 28.738 -0.005 0.000 0.909 48 Q HN 0.464 nan 8.270 nan 0.000 0.420 49 T N 1.522 116.074 114.554 -0.003 0.000 3.467 49 T HA 0.081 4.431 4.350 0.000 0.000 0.232 49 T C 1.063 175.749 174.700 -0.024 0.000 0.876 49 T CA -0.192 61.897 62.100 -0.018 0.000 0.939 49 T CB -0.008 68.851 68.868 -0.015 0.000 1.165 49 T HN 0.094 nan 8.240 nan 0.000 0.615 50 L N 2.559 123.773 121.223 -0.016 0.000 2.046 50 L HA 0.063 4.403 4.340 0.000 0.000 0.208 50 L C -0.245 176.590 176.870 -0.058 0.000 1.077 50 L CA 1.934 56.779 54.840 0.007 0.000 0.747 50 L CB -0.741 41.381 42.059 0.105 0.000 0.896 50 L HN 0.285 nan 8.230 nan 0.000 0.432 51 P HA 0.134 nan 4.420 nan 0.000 0.233 51 P C 0.724 177.937 177.300 -0.144 0.000 1.119 51 P CA 0.231 63.213 63.100 -0.197 0.000 0.951 51 P CB 0.893 32.355 31.700 -0.397 0.000 1.004 52 R N -1.145 119.262 120.500 -0.154 0.000 2.752 52 R HA -0.082 4.258 4.340 0.000 0.000 0.430 52 R C -0.304 175.927 176.300 -0.114 0.000 0.397 52 R CA 1.341 57.378 56.100 -0.104 0.000 1.419 52 R CB -1.733 28.527 30.300 -0.066 0.000 1.974 52 R HN 0.059 nan 8.270 nan 0.000 0.286 53 D N -0.323 119.981 120.400 -0.159 0.000 2.433 53 D HA 0.208 4.848 4.640 0.000 0.000 0.211 53 D C -0.527 175.683 176.300 -0.149 0.000 1.114 53 D CA 0.474 54.396 54.000 -0.129 0.000 0.837 53 D CB 1.252 41.986 40.800 -0.111 0.000 0.984 53 D HN 0.073 nan 8.370 nan 0.000 0.505 54 S N -0.166 115.399 115.700 -0.225 0.000 2.557 54 S HA 0.661 5.131 4.470 0.000 0.000 0.291 54 S C -1.061 173.486 174.600 -0.088 0.000 1.116 54 S CA -0.402 57.711 58.200 -0.145 0.000 0.992 54 S CB 1.171 64.288 63.200 -0.137 0.000 1.028 54 S HN -0.018 nan 8.310 nan 0.000 0.484 55 S N 4.182 119.869 115.700 -0.021 0.000 2.622 55 S HA 0.477 4.948 4.470 0.000 0.000 0.275 55 S C -2.764 171.801 174.600 -0.058 0.000 1.112 55 S CA -0.763 57.441 58.200 0.006 0.000 0.837 55 S CB 0.902 64.102 63.200 -0.001 0.000 1.082 55 S HN 0.375 nan 8.310 nan 0.000 0.456 56 P HA 0.052 nan 4.420 nan 0.000 0.225 56 P C 1.307 178.525 177.300 -0.136 0.000 1.148 56 P CA 0.933 63.902 63.100 -0.217 0.000 0.779 56 P CB 0.069 31.512 31.700 -0.429 0.000 0.780 57 S N -0.339 115.306 115.700 -0.091 0.000 2.348 57 S HA -0.133 4.337 4.470 0.000 0.000 0.221 57 S C 1.757 176.321 174.600 -0.060 0.000 1.033 57 S CA 1.099 59.262 58.200 -0.062 0.000 1.010 57 S CB -0.550 62.625 63.200 -0.041 0.000 0.891 57 S HN 0.170 nan 8.310 nan 0.000 0.442 58 R N 1.568 122.033 120.500 -0.059 0.000 2.357 58 R HA 0.043 4.383 4.340 0.000 0.000 0.202 58 R C 0.954 177.216 176.300 -0.064 0.000 1.047 58 R CA 0.123 56.189 56.100 -0.058 0.000 1.034 58 R CB -0.539 29.727 30.300 -0.057 0.000 0.875 58 R HN 0.570 nan 8.270 nan 0.000 0.473 59 Q N 1.444 121.200 119.800 -0.074 0.000 2.288 59 Q HA 0.048 4.388 4.340 0.000 0.000 0.258 59 Q C 0.313 176.261 176.000 -0.086 0.000 0.957 59 Q CA -0.233 55.522 55.803 -0.080 0.000 0.919 59 Q CB 0.858 29.542 28.738 -0.090 0.000 1.185 59 Q HN -0.101 nan 8.270 nan 0.000 0.408 60 R N 2.936 123.374 120.500 -0.103 0.000 2.317 60 R HA 0.009 4.349 4.340 0.000 0.000 0.208 60 R C 0.719 176.894 176.300 -0.209 0.000 0.914 60 R CA 0.126 56.146 56.100 -0.132 0.000 1.060 60 R CB -0.650 29.572 30.300 -0.130 0.000 1.015 60 R HN 0.813 nan 8.270 nan 0.000 0.498 61 N N 1.290 119.874 118.700 -0.193 0.000 3.348 61 N HA -0.349 4.391 4.740 0.000 0.000 0.192 61 N C -0.438 174.836 175.510 -0.393 0.000 0.298 61 N CA 2.573 55.478 53.050 -0.243 0.000 2.113 61 N CB -0.464 37.896 38.487 -0.211 0.000 1.347 61 N HN 0.351 nan 8.380 nan 0.000 0.389 62 R N -1.953 118.047 120.500 -0.833 0.000 3.619 62 R HA -0.229 4.111 4.340 0.000 0.000 0.573 62 R C 0.226 176.188 176.300 -0.562 0.000 0.241 62 R CA 1.040 56.575 56.100 -0.941 0.000 1.771 62 R CB -1.690 28.363 30.300 -0.412 0.000 0.954 62 R HN 0.702 nan 8.270 nan 0.000 0.588 63 C N 0.165 119.359 119.300 -0.177 0.000 2.595 63 C HA 0.223 4.683 4.460 0.000 0.000 0.384 63 C C 1.773 176.784 174.990 0.036 0.000 1.289 63 C CA -0.220 58.866 59.018 0.113 0.000 2.372 63 C CB 0.247 28.086 27.740 0.165 0.000 2.593 63 C HN 0.649 nan 8.230 nan 0.000 0.639 64 R N 1.071 121.615 120.500 0.074 0.000 2.320 64 R HA 0.049 4.389 4.340 0.000 0.000 0.211 64 R C 0.918 177.241 176.300 0.037 0.000 0.931 64 R CA 0.350 56.476 56.100 0.044 0.000 1.071 64 R CB 0.093 30.424 30.300 0.051 0.000 1.025 64 R HN 0.653 nan 8.270 nan 0.000 0.495 65 Q N -1.659 118.167 119.800 0.044 0.000 2.167 65 Q HA 0.091 4.431 4.340 0.000 0.000 0.251 65 Q C 0.833 176.851 176.000 0.031 0.000 0.768 65 Q CA 0.751 56.578 55.803 0.039 0.000 0.944 65 Q CB 1.268 30.037 28.738 0.052 0.000 1.179 65 Q HN 0.043 nan 8.270 nan 0.000 0.478 66 T N -1.266 113.306 114.554 0.030 0.000 3.524 66 T HA 0.401 4.751 4.350 0.000 0.000 0.300 66 T C 0.456 175.159 174.700 0.005 0.000 0.872 66 T CA 0.735 62.848 62.100 0.021 0.000 0.888 66 T CB -0.261 68.627 68.868 0.033 0.000 1.216 66 T HN 0.528 nan 8.240 nan 0.000 0.724 67 G N 2.311 111.106 108.800 -0.008 0.000 2.598 67 G HA2 -0.152 3.808 3.960 0.000 0.000 0.269 67 G HA3 -0.152 3.808 3.960 0.000 0.000 0.269 67 G C -0.308 174.559 174.900 -0.055 0.000 1.289 67 G CA 0.543 45.610 45.100 -0.056 0.000 0.926 67 G HN 1.083 nan 8.290 nan 0.000 0.567 68 R N -1.614 118.826 120.500 -0.101 0.000 0.975 68 R HA -0.111 4.229 4.340 0.000 0.000 0.433 68 R C -2.309 173.884 176.300 -0.178 0.000 1.357 68 R CA 0.552 56.583 56.100 -0.114 0.000 0.946 68 R CB -0.569 29.709 30.300 -0.037 0.000 2.999 68 R HN 0.553 nan 8.270 nan 0.000 0.525 69 P HA 0.049 nan 4.420 nan 0.000 0.238 69 P C -0.124 177.110 177.300 -0.110 0.000 1.183 69 P CA 0.645 63.588 63.100 -0.261 0.000 0.813 69 P CB 0.135 31.665 31.700 -0.284 0.000 0.944 70 H N 0.284 119.369 119.070 0.025 0.000 2.679 70 H HA 0.360 4.916 4.556 0.000 0.000 0.369 70 H C 1.797 177.195 175.328 0.117 0.000 1.178 70 H CA 1.070 57.157 56.048 0.064 0.000 1.419 70 H CB -0.176 29.610 29.762 0.040 0.000 1.458 70 H HN 0.199 nan 8.280 nan 0.000 0.605 71 G N 0.785 109.742 108.800 0.261 0.000 2.179 71 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 71 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 71 G C 0.087 175.114 174.900 0.212 0.000 0.977 71 G CA 0.165 45.383 45.100 0.196 0.000 0.641 71 G HN 0.504 nan 8.290 nan 0.000 0.533 72 F N 0.254 120.243 119.950 0.065 0.000 2.371 72 F HA 0.727 5.254 4.527 0.000 0.000 0.329 72 F C 0.103 175.938 175.800 0.058 0.000 1.107 72 F CA -1.527 56.503 58.000 0.050 0.000 1.137 72 F CB 1.137 40.154 39.000 0.028 0.000 1.214 72 F HN -0.052 nan 8.300 nan 0.000 0.536 73 L N 6.362 127.119 121.223 -0.777 0.000 2.492 73 L HA 0.337 4.677 4.340 0.000 0.000 0.259 73 L C 0.965 177.306 176.870 -0.882 0.000 1.229 73 L CA -0.142 54.397 54.840 -0.502 0.000 0.903 73 L CB 1.089 43.098 42.059 -0.083 0.000 1.114 73 L HN 0.694 nan 8.230 nan 0.000 0.494 74 R N 1.361 121.155 120.500 -1.175 0.000 2.113 74 R HA -0.207 4.133 4.340 0.000 0.000 0.244 74 R C 1.608 177.615 176.300 -0.488 0.000 1.142 74 R CA 2.077 57.700 56.100 -0.795 0.000 0.953 74 R CB 0.136 30.293 30.300 -0.238 0.000 0.860 74 R HN 0.457 nan 8.270 nan 0.000 0.438 75 K N -1.006 119.051 120.400 -0.572 0.000 2.228 75 K HA -0.190 4.130 4.320 0.000 0.000 0.205 75 K C 1.206 177.040 176.600 -1.277 0.000 1.045 75 K CA 1.758 57.483 56.287 -0.937 0.000 0.931 75 K CB -0.079 31.645 32.500 -1.295 0.000 0.727 75 K HN 0.314 nan 8.250 nan 0.000 0.458 76 F N -1.423 118.440 119.950 -0.145 0.000 2.746 76 F HA 0.253 4.780 4.527 0.000 0.000 0.320 76 F C 1.041 176.795 175.800 -0.078 0.000 1.097 76 F CA -0.123 57.821 58.000 -0.093 0.000 1.195 76 F CB 1.536 40.484 39.000 -0.086 0.000 1.056 76 F HN 0.071 nan 8.300 nan 0.000 0.562 77 G N 1.697 110.479 108.800 -0.030 0.000 2.160 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 77 G C -0.317 174.624 174.900 0.070 0.000 1.008 77 G CA 0.308 45.423 45.100 0.027 0.000 0.724 77 G HN 0.313 nan 8.290 nan 0.000 0.514 78 L N -1.234 120.003 121.223 0.023 0.000 2.341 78 L HA 0.918 5.258 4.340 0.000 0.000 0.254 78 L C 0.156 177.054 176.870 0.047 0.000 1.040 78 L CA -1.023 53.856 54.840 0.065 0.000 0.837 78 L CB 2.354 44.454 42.059 0.068 0.000 1.425 78 L HN 0.140 nan 8.230 nan 0.000 0.414 79 S N -1.407 114.347 115.700 0.091 0.000 2.643 79 S HA 0.387 4.857 4.470 0.000 0.000 0.270 79 S C 0.077 174.731 174.600 0.090 0.000 1.166 79 S CA -0.784 57.495 58.200 0.131 0.000 0.815 79 S CB 2.215 65.535 63.200 0.200 0.000 1.139 79 S HN 0.655 nan 8.310 nan 0.000 0.472 80 R N 0.612 121.168 120.500 0.094 0.000 2.410 80 R HA -0.239 4.101 4.340 0.000 0.000 0.207 80 R C 1.928 178.260 176.300 0.053 0.000 1.020 80 R CA 2.988 59.131 56.100 0.071 0.000 0.796 80 R CB -1.215 29.131 30.300 0.076 0.000 0.771 80 R HN 0.647 nan 8.270 nan 0.000 0.435 81 I N 0.810 121.411 120.570 0.051 0.000 2.181 81 I HA -0.282 3.888 4.170 0.000 0.000 0.247 81 I C 1.446 177.586 176.117 0.038 0.000 1.081 81 I CA 1.677 63.001 61.300 0.040 0.000 1.340 81 I CB -0.688 37.336 38.000 0.039 0.000 1.036 81 I HN 0.148 nan 8.210 nan 0.000 0.417 82 K N 1.019 121.448 120.400 0.048 0.000 2.836 82 K HA 0.257 4.577 4.320 0.000 0.000 0.236 82 K C 0.889 177.511 176.600 0.037 0.000 1.015 82 K CA 0.178 56.492 56.287 0.045 0.000 1.194 82 K CB -0.070 32.465 32.500 0.058 0.000 1.002 82 K HN 0.379 nan 8.250 nan 0.000 0.479 83 V N -0.760 119.171 119.914 0.028 0.000 3.449 83 V HA -0.000 4.120 4.120 0.000 0.000 0.208 83 V C 2.001 178.101 176.094 0.010 0.000 1.269 83 V CA 0.078 62.387 62.300 0.015 0.000 1.301 83 V CB -0.097 31.732 31.823 0.009 0.000 1.306 83 V HN 0.193 nan 8.190 nan 0.000 0.531 84 R N 0.834 121.341 120.500 0.013 0.000 2.122 84 R HA -0.228 4.112 4.340 0.000 0.000 0.236 84 R C 2.142 178.447 176.300 0.009 0.000 1.129 84 R CA 2.362 58.468 56.100 0.009 0.000 0.925 84 R CB -0.558 29.750 30.300 0.013 0.000 0.850 84 R HN 0.620 nan 8.270 nan 0.000 0.431 85 E N 0.617 120.825 120.200 0.013 0.000 2.045 85 E HA -0.298 4.052 4.350 0.000 0.000 0.212 85 E C 2.138 178.745 176.600 0.011 0.000 1.039 85 E CA 1.689 58.097 56.400 0.013 0.000 0.860 85 E CB -0.343 29.367 29.700 0.017 0.000 0.776 85 E HN 0.438 nan 8.360 nan 0.000 0.467 86 A N 1.505 124.333 122.820 0.013 0.000 1.835 86 A HA -0.130 4.190 4.320 0.000 0.000 0.215 86 A C 2.498 180.086 177.584 0.006 0.000 1.199 86 A CA 2.077 54.121 52.037 0.012 0.000 0.615 86 A CB -1.098 17.912 19.000 0.016 0.000 0.838 86 A HN 0.331 nan 8.150 nan 0.000 0.444 87 A N -1.445 121.376 122.820 0.003 0.000 2.042 87 A HA -0.237 4.083 4.320 0.000 0.000 0.222 87 A C 2.195 179.777 177.584 -0.004 0.000 1.167 87 A CA 2.217 54.251 52.037 -0.004 0.000 0.649 87 A CB -0.524 18.470 19.000 -0.010 0.000 0.809 87 A HN 0.487 nan 8.150 nan 0.000 0.457 88 M N -0.948 118.651 119.600 -0.002 0.000 2.123 88 M HA -0.036 4.444 4.480 0.000 0.000 0.263 88 M C 2.104 178.402 176.300 -0.002 0.000 1.069 88 M CA 1.421 56.719 55.300 -0.003 0.000 1.133 88 M CB -0.722 31.877 32.600 -0.001 0.000 1.356 88 M HN 0.437 nan 8.290 nan 0.000 0.415 89 R N -0.393 120.107 120.500 0.000 0.000 2.280 89 R HA 0.049 4.389 4.340 0.000 0.000 0.207 89 R C 0.854 177.154 176.300 0.001 0.000 1.043 89 R CA 0.655 56.755 56.100 0.001 0.000 1.006 89 R CB -0.293 30.009 30.300 0.004 0.000 0.885 89 R HN 0.620 nan 8.270 nan 0.000 0.467 90 G N 1.624 110.424 108.800 -0.000 0.000 2.248 90 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 90 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 90 G C 0.166 175.066 174.900 0.001 0.000 1.085 90 G CA 0.051 45.150 45.100 -0.002 0.000 0.845 90 G HN 0.442 nan 8.290 nan 0.000 0.494 91 E N -0.992 119.210 120.200 0.003 0.000 2.474 91 E HA 0.223 4.573 4.350 0.000 0.000 0.194 91 E C 0.970 177.575 176.600 0.009 0.000 1.041 91 E CA 0.214 56.619 56.400 0.007 0.000 0.874 91 E CB 0.550 30.256 29.700 0.010 0.000 0.914 91 E HN 0.689 nan 8.360 nan 0.000 0.498 92 I N 3.099 123.671 120.570 0.003 0.000 2.378 92 I HA 0.246 4.416 4.170 0.000 0.000 0.291 92 I C -2.201 173.913 176.117 -0.006 0.000 0.992 92 I CA -2.480 58.821 61.300 0.000 0.000 1.154 92 I CB 1.428 39.423 38.000 -0.009 0.000 1.315 92 I HN -0.190 nan 8.210 nan 0.000 0.448 93 P HA 0.239 nan 4.420 nan 0.000 0.274 93 P C 0.654 177.943 177.300 -0.019 0.000 1.231 93 P CA 0.188 63.283 63.100 -0.007 0.000 0.790 93 P CB 1.378 33.078 31.700 0.000 0.000 0.951 94 G N 0.904 109.693 108.800 -0.019 0.000 2.258 94 G HA2 -0.197 3.763 3.960 0.000 0.000 0.233 94 G HA3 -0.197 3.763 3.960 0.000 0.000 0.233 94 G C 0.021 174.903 174.900 -0.030 0.000 1.006 94 G CA -0.177 44.908 45.100 -0.024 0.000 0.620 94 G HN 0.493 nan 8.290 nan 0.000 0.511 95 L N 1.294 122.497 121.223 -0.034 0.000 2.417 95 L HA 0.616 4.956 4.340 0.000 0.000 0.268 95 L C 0.694 177.549 176.870 -0.025 0.000 1.158 95 L CA 0.216 55.034 54.840 -0.036 0.000 0.819 95 L CB 1.220 43.255 42.059 -0.040 0.000 1.112 95 L HN 0.590 nan 8.230 nan 0.000 0.458 96 K N 1.369 121.756 120.400 -0.023 0.000 2.597 96 K HA 0.387 4.707 4.320 0.000 0.000 0.282 96 K C -1.560 175.025 176.600 -0.025 0.000 0.975 96 K CA -1.130 55.143 56.287 -0.023 0.000 0.867 96 K CB 1.441 33.928 32.500 -0.022 0.000 1.465 96 K HN 0.278 nan 8.250 nan 0.000 0.417 97 K N 1.112 121.492 120.400 -0.034 0.000 2.448 97 K HA 0.212 4.532 4.320 0.000 0.000 0.278 97 K C 0.196 176.754 176.600 -0.071 0.000 1.009 97 K CA 0.051 56.310 56.287 -0.046 0.000 0.995 97 K CB 0.688 33.156 32.500 -0.052 0.000 0.917 97 K HN 0.644 nan 8.250 nan 0.000 0.481 98 A N 2.113 124.882 122.820 -0.085 0.000 2.445 98 A HA 0.270 4.590 4.320 0.000 0.000 0.242 98 A C -0.232 177.166 177.584 -0.309 0.000 1.075 98 A CA 0.056 52.020 52.037 -0.122 0.000 0.777 98 A CB 0.345 19.322 19.000 -0.039 0.000 1.013 98 A HN 0.550 nan 8.150 nan 0.000 0.493 99 S N 0.853 116.339 115.700 -0.357 0.000 2.288 99 S HA 0.265 4.735 4.470 0.000 0.000 0.214 99 S C -0.847 173.610 174.600 -0.238 0.000 0.720 99 S CA -0.574 57.357 58.200 -0.448 0.000 0.934 99 S CB -0.435 62.623 63.200 -0.238 0.000 1.349 99 S HN 0.970 nan 8.310 nan 0.000 0.382 100 W N 0.000 121.290 121.300 -0.016 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.336 57.345 -0.016 0.000 1.226 100 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535