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 3i1o_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR 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 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 K N -0.243 120.136 120.400 -0.036 0.000 5.829 2 K HA -0.213 4.107 4.320 0.000 0.000 0.459 2 K C 0.363 176.945 176.600 -0.029 0.000 1.139 2 K CA 0.811 57.080 56.287 -0.030 0.000 1.349 2 K CB -0.641 31.839 32.500 -0.032 0.000 1.801 2 K HN 0.526 nan 8.250 nan 0.000 0.385 3 Q N 0.593 120.379 119.800 -0.024 0.000 2.181 3 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 3 Q C 1.936 177.924 176.000 -0.020 0.000 0.980 3 Q CA 2.212 58.002 55.803 -0.021 0.000 0.862 3 Q CB 0.042 28.770 28.738 -0.016 0.000 0.905 3 Q HN 0.801 nan 8.270 nan 0.000 0.429 4 S N -0.926 114.764 115.700 -0.018 0.000 2.382 4 S HA -0.162 4.308 4.470 0.000 0.000 0.228 4 S C 1.789 176.378 174.600 -0.019 0.000 1.027 4 S CA 1.152 59.343 58.200 -0.016 0.000 0.991 4 S CB -0.169 63.023 63.200 -0.013 0.000 0.823 4 S HN 0.201 nan 8.310 nan 0.000 0.469 5 M N 1.684 121.269 119.600 -0.024 0.000 2.123 5 M HA 0.117 4.597 4.480 0.000 0.000 0.263 5 M C 2.369 178.649 176.300 -0.033 0.000 1.069 5 M CA 1.374 56.656 55.300 -0.029 0.000 1.133 5 M CB -1.077 31.502 32.600 -0.035 0.000 1.356 5 M HN 0.408 nan 8.290 nan 0.000 0.415 6 K N 0.288 120.666 120.400 -0.037 0.000 2.211 6 K HA -0.130 4.190 4.320 0.000 0.000 0.204 6 K C 1.814 178.396 176.600 -0.030 0.000 1.047 6 K CA 1.306 57.569 56.287 -0.040 0.000 0.935 6 K CB 0.082 32.558 32.500 -0.040 0.000 0.728 6 K HN 0.232 nan 8.250 nan 0.000 0.452 7 A N 1.675 124.482 122.820 -0.023 0.000 1.835 7 A HA -0.192 4.128 4.320 0.000 0.000 0.215 7 A C 2.139 179.714 177.584 -0.015 0.000 1.199 7 A CA 1.498 53.526 52.037 -0.016 0.000 0.615 7 A CB -0.705 18.288 19.000 -0.012 0.000 0.838 7 A HN 0.335 nan 8.150 nan 0.000 0.444 8 R N 0.074 120.564 120.500 -0.016 0.000 2.139 8 R HA -0.188 4.152 4.340 0.000 0.000 0.243 8 R C 1.767 178.056 176.300 -0.018 0.000 1.145 8 R CA 1.895 57.986 56.100 -0.015 0.000 0.976 8 R CB -0.261 30.029 30.300 -0.017 0.000 0.866 8 R HN 0.752 nan 8.270 nan 0.000 0.449 9 E N -0.604 119.581 120.200 -0.025 0.000 2.299 9 E HA -0.065 4.285 4.350 0.000 0.000 0.193 9 E C 1.951 178.536 176.600 -0.026 0.000 0.998 9 E CA 0.626 57.008 56.400 -0.030 0.000 0.851 9 E CB 0.222 29.896 29.700 -0.044 0.000 0.795 9 E HN 0.137 nan 8.360 nan 0.000 0.492 10 V N 2.049 121.951 119.914 -0.020 0.000 2.358 10 V HA -0.240 3.880 4.120 0.000 0.000 0.246 10 V C 2.383 178.476 176.094 -0.002 0.000 1.047 10 V CA 1.711 64.004 62.300 -0.012 0.000 1.035 10 V CB -0.348 31.470 31.823 -0.009 0.000 0.658 10 V HN 0.176 nan 8.190 nan 0.000 0.452 11 K N -0.129 120.272 120.400 0.001 0.000 2.283 11 K HA -0.147 4.173 4.320 0.000 0.000 0.202 11 K C 2.303 178.909 176.600 0.011 0.000 1.048 11 K CA 1.034 57.327 56.287 0.011 0.000 0.948 11 K CB -0.014 32.491 32.500 0.009 0.000 0.742 11 K HN 0.377 nan 8.250 nan 0.000 0.458 12 R N -0.134 120.365 120.500 -0.002 0.000 2.066 12 R HA -0.068 4.272 4.340 0.000 0.000 0.232 12 R C 2.125 178.425 176.300 0.000 0.000 1.131 12 R CA 1.496 57.593 56.100 -0.006 0.000 0.955 12 R CB -0.113 30.176 30.300 -0.019 0.000 0.851 12 R HN 0.035 nan 8.270 nan 0.000 0.432 13 V N 0.603 120.512 119.914 -0.008 0.000 3.041 13 V HA -0.054 4.066 4.120 0.000 0.000 0.260 13 V C 2.191 178.300 176.094 0.025 0.000 1.105 13 V CA 1.383 63.676 62.300 -0.011 0.000 1.125 13 V CB -0.335 31.475 31.823 -0.023 0.000 0.730 13 V HN 0.345 nan 8.190 nan 0.000 0.479 14 A N 0.264 123.106 122.820 0.036 0.000 1.969 14 A HA -0.020 4.300 4.320 0.000 0.000 0.218 14 A C 1.898 179.548 177.584 0.111 0.000 1.169 14 A CA 1.278 53.351 52.037 0.060 0.000 0.635 14 A CB -0.388 18.642 19.000 0.049 0.000 0.810 14 A HN 0.540 nan 8.150 nan 0.000 0.445 15 L N -0.724 120.571 121.223 0.120 0.000 2.688 15 L HA 0.215 4.555 4.340 0.000 0.000 0.234 15 L C 1.494 178.564 176.870 0.333 0.000 1.192 15 L CA 0.223 55.184 54.840 0.200 0.000 0.984 15 L CB 0.028 42.109 42.059 0.038 0.000 1.232 15 L HN 0.352 nan 8.230 nan 0.000 0.465 16 A N -0.146 122.823 122.820 0.248 0.000 2.532 16 A HA 0.132 4.452 4.320 0.000 0.000 0.273 16 A C 0.806 178.562 177.584 0.287 0.000 1.342 16 A CA 0.062 52.239 52.037 0.234 0.000 0.929 16 A CB -0.277 18.679 19.000 -0.074 0.000 1.051 16 A HN 0.513 nan 8.150 nan 0.000 0.521 17 D N -1.660 118.937 120.400 0.329 0.000 2.061 17 D HA -0.070 4.570 4.640 0.000 0.000 0.314 17 D C 1.078 177.490 176.300 0.187 0.000 1.237 17 D CA 0.054 54.190 54.000 0.226 0.000 1.206 17 D CB -0.635 40.244 40.800 0.131 0.000 1.911 17 D HN 0.249 nan 8.370 nan 0.000 0.481 18 K N -0.218 120.295 120.400 0.189 0.000 2.442 18 K HA -0.068 4.252 4.320 0.000 0.000 0.199 18 K C 0.939 177.503 176.600 -0.060 0.000 1.044 18 K CA 1.322 57.656 56.287 0.078 0.000 0.941 18 K CB 0.069 32.639 32.500 0.115 0.000 0.759 18 K HN 0.273 nan 8.250 nan 0.000 0.472 19 Y N -1.961 118.348 120.300 0.015 0.000 2.736 19 Y HA 0.163 4.713 4.550 0.000 0.000 0.272 19 Y C 0.793 176.581 175.900 -0.185 0.000 1.118 19 Y CA -0.420 57.603 58.100 -0.127 0.000 1.248 19 Y CB 0.258 38.571 38.460 -0.244 0.000 1.437 19 Y HN -0.154 nan 8.280 nan 0.000 0.481 20 F N 0.973 121.029 119.950 0.176 0.000 2.869 20 F HA 0.351 4.878 4.527 0.000 0.000 0.298 20 F C 1.339 177.175 175.800 0.060 0.000 1.235 20 F CA -0.111 57.947 58.000 0.097 0.000 1.402 20 F CB -0.823 38.222 39.000 0.076 0.000 1.142 20 F HN 0.036 nan 8.300 nan 0.000 0.529 21 A N 0.872 123.774 122.820 0.137 0.000 3.789 21 A HA 0.051 4.371 4.320 0.000 0.000 0.163 21 A C 2.024 179.650 177.584 0.071 0.000 1.580 21 A CA 0.377 52.465 52.037 0.085 0.000 0.919 21 A CB -0.052 18.967 19.000 0.031 0.000 1.117 21 A HN 0.339 nan 8.150 nan 0.000 0.453 22 K N -0.407 120.013 120.400 0.034 0.000 2.365 22 K HA 0.063 4.383 4.320 0.000 0.000 0.197 22 K C 1.883 178.496 176.600 0.022 0.000 1.042 22 K CA 0.367 56.672 56.287 0.029 0.000 0.987 22 K CB -0.000 32.508 32.500 0.013 0.000 0.779 22 K HN 0.332 nan 8.250 nan 0.000 0.484 23 R N 0.069 120.571 120.500 0.003 0.000 2.307 23 R HA 0.067 4.407 4.340 0.000 0.000 0.199 23 R C 1.771 178.063 176.300 -0.014 0.000 1.000 23 R CA 0.501 56.589 56.100 -0.020 0.000 1.023 23 R CB 0.093 30.358 30.300 -0.059 0.000 0.908 23 R HN 0.085 nan 8.270 nan 0.000 0.473 24 A N 1.657 124.506 122.820 0.048 0.000 2.167 24 A HA -0.122 4.198 4.320 0.000 0.000 0.214 24 A C 1.320 178.982 177.584 0.130 0.000 1.151 24 A CA 1.125 53.255 52.037 0.155 0.000 0.735 24 A CB 0.061 19.279 19.000 0.364 0.000 0.802 24 A HN 0.376 nan 8.150 nan 0.000 0.467 25 E N -1.900 118.348 120.200 0.080 0.000 2.702 25 E HA 0.229 4.579 4.350 0.000 0.000 0.225 25 E C 1.153 177.780 176.600 0.044 0.000 0.942 25 E CA -0.125 56.314 56.400 0.065 0.000 1.210 25 E CB -0.748 28.989 29.700 0.062 0.000 1.143 25 E HN 0.274 nan 8.360 nan 0.000 0.544 26 L N 1.294 122.537 121.223 0.032 0.000 2.005 26 L HA -0.101 4.239 4.340 0.000 0.000 0.207 26 L C 1.771 178.657 176.870 0.027 0.000 1.072 26 L CA 2.116 56.969 54.840 0.021 0.000 0.744 26 L CB 0.017 42.080 42.059 0.005 0.000 0.895 26 L HN 0.140 nan 8.230 nan 0.000 0.433 27 K N 0.096 120.512 120.400 0.027 0.000 2.439 27 K HA 0.060 4.380 4.320 0.000 0.000 0.197 27 K C 1.559 178.189 176.600 0.049 0.000 1.041 27 K CA 1.078 57.388 56.287 0.038 0.000 0.970 27 K CB -0.603 31.916 32.500 0.031 0.000 0.773 27 K HN 0.269 nan 8.250 nan 0.000 0.479 28 A N 1.890 124.739 122.820 0.049 0.000 1.855 28 A HA -0.017 4.303 4.320 0.000 0.000 0.215 28 A C 2.156 179.769 177.584 0.048 0.000 1.191 28 A CA 1.467 53.535 52.037 0.052 0.000 0.613 28 A CB -0.707 18.326 19.000 0.055 0.000 0.829 28 A HN 0.334 nan 8.150 nan 0.000 0.442 29 I N 0.248 120.845 120.570 0.045 0.000 2.700 29 I HA -0.145 4.025 4.170 0.000 0.000 0.261 29 I C 0.706 176.856 176.117 0.055 0.000 1.219 29 I CA 0.607 61.934 61.300 0.044 0.000 1.463 29 I CB -0.241 37.783 38.000 0.040 0.000 1.092 29 I HN 0.228 nan 8.210 nan 0.000 0.452 30 I N -0.557 120.052 120.570 0.065 0.000 3.891 30 I HA 0.117 4.287 4.170 0.000 0.000 0.331 30 I C 1.172 177.339 176.117 0.083 0.000 1.406 30 I CA 0.596 61.951 61.300 0.091 0.000 1.139 30 I CB -0.526 37.540 38.000 0.110 0.000 1.056 30 I HN 0.014 nan 8.210 nan 0.000 0.399 31 S N -0.096 115.640 115.700 0.060 0.000 2.653 31 S HA 0.068 4.538 4.470 0.000 0.000 0.259 31 S C 0.498 175.120 174.600 0.036 0.000 1.076 31 S CA -0.386 57.844 58.200 0.050 0.000 1.051 31 S CB 0.957 64.187 63.200 0.050 0.000 0.994 31 S HN 0.565 nan 8.310 nan 0.000 0.552 32 D N 0.908 121.329 120.400 0.035 0.000 2.437 32 D HA 0.261 4.901 4.640 0.000 0.000 0.259 32 D C -0.009 176.303 176.300 0.020 0.000 1.118 32 D CA -0.702 53.314 54.000 0.026 0.000 1.017 32 D CB 0.477 41.294 40.800 0.028 0.000 1.120 32 D HN -0.106 nan 8.370 nan 0.000 0.541 33 V N 1.921 121.844 119.914 0.014 0.000 2.324 33 V HA 0.194 4.314 4.120 0.000 0.000 0.244 33 V C 0.220 176.321 176.094 0.010 0.000 1.144 33 V CA 0.216 62.520 62.300 0.008 0.000 1.158 33 V CB -2.094 29.732 31.823 0.005 0.000 1.254 33 V HN 0.621 nan 8.190 nan 0.000 0.492 41 W N 0.984 122.287 121.300 0.005 0.000 4.020 41 W HA 0.129 4.789 4.660 0.000 0.000 0.293 41 W C 0.485 177.007 176.519 0.004 0.000 1.236 41 W CA -0.387 56.960 57.345 0.004 0.000 1.265 41 W CB 1.497 30.958 29.460 0.003 0.000 1.248 41 W HN 0.758 nan 8.180 nan 0.000 0.501 42 N N 2.751 121.686 118.700 0.392 0.000 2.000 42 N HA -0.217 4.523 4.740 0.000 0.000 0.198 42 N C 1.814 177.544 175.510 0.368 0.000 1.057 42 N CA 3.249 56.480 53.050 0.302 0.000 0.858 42 N CB -0.277 38.304 38.487 0.156 0.000 1.057 42 N HN 0.476 nan 8.380 nan 0.000 0.423 43 A N -0.522 122.602 122.820 0.508 0.000 2.234 43 A HA -0.012 4.308 4.320 0.000 0.000 0.216 43 A C 2.219 179.850 177.584 0.077 0.000 1.167 43 A CA 1.332 53.484 52.037 0.192 0.000 0.698 43 A CB -0.539 18.499 19.000 0.064 0.000 0.779 43 A HN 0.260 nan 8.150 nan 0.000 0.475 44 V N -0.446 119.547 119.914 0.133 0.000 2.426 44 V HA -0.056 4.064 4.120 0.000 0.000 0.242 44 V C 1.623 177.754 176.094 0.063 0.000 1.036 44 V CA 1.040 63.373 62.300 0.054 0.000 1.044 44 V CB -0.526 31.343 31.823 0.077 0.000 0.688 44 V HN 0.561 nan 8.190 nan 0.000 0.462 45 L N 1.260 122.541 121.223 0.096 0.000 2.930 45 L HA 0.117 4.457 4.340 0.000 0.000 0.250 45 L C 1.431 178.333 176.870 0.052 0.000 1.320 45 L CA 0.334 55.215 54.840 0.068 0.000 1.163 45 L CB -0.621 41.482 42.059 0.074 0.000 1.542 45 L HN 0.310 nan 8.230 nan 0.000 0.428 46 K N -0.491 119.934 120.400 0.042 0.000 2.424 46 K HA 0.127 4.447 4.320 0.000 0.000 0.198 46 K C 1.639 178.249 176.600 0.017 0.000 1.190 46 K CA 0.081 56.387 56.287 0.032 0.000 0.935 46 K CB 0.163 32.685 32.500 0.036 0.000 1.087 46 K HN 0.178 nan 8.250 nan 0.000 0.524 47 L N 2.465 123.694 121.223 0.010 0.000 2.201 47 L HA -0.084 4.256 4.340 0.000 0.000 0.212 47 L C 2.446 179.317 176.870 0.000 0.000 1.105 47 L CA 1.649 56.490 54.840 0.002 0.000 0.775 47 L CB -0.338 41.716 42.059 -0.008 0.000 0.913 47 L HN 0.091 nan 8.230 nan 0.000 0.440 48 Q N -0.320 119.478 119.800 -0.002 0.000 2.268 48 Q HA -0.174 4.166 4.340 0.000 0.000 0.210 48 Q C 0.682 176.668 176.000 -0.024 0.000 0.988 48 Q CA 1.884 57.675 55.803 -0.019 0.000 0.883 48 Q CB -0.580 28.153 28.738 -0.008 0.000 0.911 48 Q HN 0.477 nan 8.270 nan 0.000 0.430 49 T N 1.086 115.636 114.554 -0.006 0.000 4.309 49 T HA 0.203 4.553 4.350 0.000 0.000 0.242 49 T C 0.859 175.557 174.700 -0.004 0.000 1.142 49 T CA -0.112 61.983 62.100 -0.009 0.000 1.042 49 T CB -0.187 68.682 68.868 0.002 0.000 1.366 49 T HN 0.221 nan 8.240 nan 0.000 0.942 50 L N 1.085 122.307 121.223 -0.001 0.000 2.189 50 L HA 0.211 4.551 4.340 0.000 0.000 0.199 50 L C -0.369 176.511 176.870 0.015 0.000 1.074 50 L CA 0.193 55.059 54.840 0.043 0.000 0.783 50 L CB -0.882 41.258 42.059 0.135 0.000 0.955 50 L HN 0.386 nan 8.230 nan 0.000 0.460 51 P HA 0.257 nan 4.420 nan 0.000 0.346 51 P C -0.714 176.507 177.300 -0.132 0.000 1.306 51 P CA -0.196 62.782 63.100 -0.204 0.000 0.778 51 P CB 1.100 32.406 31.700 -0.658 0.000 1.710 52 R N -1.044 119.374 120.500 -0.136 0.000 2.485 52 R HA 0.274 4.614 4.340 0.000 0.000 0.235 52 R C -1.003 175.259 176.300 -0.062 0.000 1.306 52 R CA 0.093 56.149 56.100 -0.073 0.000 1.397 52 R CB -1.113 29.162 30.300 -0.042 0.000 1.416 52 R HN 0.332 nan 8.270 nan 0.000 0.781 53 D N -1.022 119.332 120.400 -0.077 0.000 3.137 53 D HA -0.001 4.639 4.640 0.000 0.000 0.308 53 D C -1.192 175.093 176.300 -0.025 0.000 1.531 53 D CA 0.285 54.258 54.000 -0.044 0.000 0.899 53 D CB 0.399 41.174 40.800 -0.042 0.000 1.670 53 D HN 0.171 nan 8.370 nan 0.000 0.425 54 S N 0.083 115.782 115.700 -0.002 0.000 2.669 54 S HA 0.746 5.216 4.470 0.000 0.000 0.315 54 S C -0.483 174.330 174.600 0.356 0.000 1.106 54 S CA -0.501 57.807 58.200 0.181 0.000 1.107 54 S CB 2.043 65.325 63.200 0.137 0.000 0.990 54 S HN -0.029 nan 8.310 nan 0.000 0.471 55 S N 3.510 119.284 115.700 0.123 0.000 2.581 55 S HA 0.391 4.861 4.470 0.000 0.000 0.306 55 S C -2.905 171.596 174.600 -0.165 0.000 1.080 55 S CA -0.885 57.327 58.200 0.020 0.000 0.925 55 S CB 1.457 64.711 63.200 0.090 0.000 1.128 55 S HN 0.494 nan 8.310 nan 0.000 0.451 56 P HA 0.135 nan 4.420 nan 0.000 0.288 56 P C 0.300 177.541 177.300 -0.098 0.000 1.448 56 P CA 0.349 63.318 63.100 -0.218 0.000 0.764 56 P CB -0.217 31.338 31.700 -0.243 0.000 1.472 57 S N -0.348 115.313 115.700 -0.064 0.000 3.084 57 S HA 0.043 4.513 4.470 0.000 0.000 0.262 57 S C 1.430 176.018 174.600 -0.020 0.000 1.081 57 S CA -0.409 57.775 58.200 -0.027 0.000 0.855 57 S CB -0.012 63.183 63.200 -0.007 0.000 0.857 57 S HN 0.293 nan 8.310 nan 0.000 0.449 58 R N 1.982 122.471 120.500 -0.019 0.000 2.404 58 R HA 0.259 4.599 4.340 0.000 0.000 0.236 58 R C 0.179 176.463 176.300 -0.026 0.000 1.044 58 R CA 0.160 56.251 56.100 -0.014 0.000 1.133 58 R CB -0.213 30.085 30.300 -0.004 0.000 1.142 58 R HN 0.370 nan 8.270 nan 0.000 0.512 59 Q N -0.113 119.664 119.800 -0.037 0.000 2.852 59 Q HA 0.583 4.923 4.340 0.000 0.000 0.262 59 Q C -0.585 175.386 176.000 -0.048 0.000 1.051 59 Q CA -1.054 54.722 55.803 -0.046 0.000 0.894 59 Q CB 1.902 30.604 28.738 -0.059 0.000 1.381 59 Q HN 0.137 nan 8.270 nan 0.000 0.501 60 R N -1.353 119.107 120.500 -0.066 0.000 3.452 60 R HA 0.179 4.519 4.340 0.000 0.000 0.260 60 R C -0.650 175.568 176.300 -0.137 0.000 1.023 60 R CA 0.185 56.232 56.100 -0.090 0.000 0.877 60 R CB 0.421 30.660 30.300 -0.101 0.000 1.574 60 R HN 0.753 nan 8.270 nan 0.000 0.409 61 N N -0.622 117.917 118.700 -0.269 0.000 2.804 61 N HA 0.287 5.027 4.740 0.000 0.000 0.250 61 N C -0.847 174.360 175.510 -0.505 0.000 1.024 61 N CA -0.168 52.650 53.050 -0.387 0.000 0.995 61 N CB -0.044 38.144 38.487 -0.499 0.000 1.690 61 N HN 0.540 nan 8.380 nan 0.000 0.515 62 R N -1.065 118.967 120.500 -0.779 0.000 3.725 62 R HA -0.185 4.155 4.340 0.000 0.000 0.547 62 R C -0.876 175.224 176.300 -0.333 0.000 0.243 62 R CA 0.367 56.175 56.100 -0.486 0.000 1.697 62 R CB -1.485 28.660 30.300 -0.258 0.000 1.020 62 R HN 0.483 nan 8.270 nan 0.000 0.560 63 C N 1.688 120.901 119.300 -0.145 0.000 2.663 63 C HA 0.112 4.572 4.460 0.000 0.000 0.398 63 C C 1.756 176.733 174.990 -0.022 0.000 1.356 63 C CA 0.085 59.091 59.018 -0.019 0.000 1.629 63 C CB -0.629 27.111 27.740 0.001 0.000 2.402 63 C HN 0.611 nan 8.230 nan 0.000 0.598 64 R N 2.441 122.952 120.500 0.018 0.000 2.323 64 R HA -0.030 4.310 4.340 0.000 0.000 0.198 64 R C 1.806 178.117 176.300 0.018 0.000 0.988 64 R CA 0.617 56.725 56.100 0.013 0.000 1.041 64 R CB 0.019 30.343 30.300 0.039 0.000 0.926 64 R HN 0.738 nan 8.270 nan 0.000 0.476 65 Q N -1.010 118.804 119.800 0.023 0.000 2.423 65 Q HA 0.016 4.356 4.340 0.000 0.000 0.231 65 Q C 1.497 177.500 176.000 0.006 0.000 0.894 65 Q CA 1.261 57.075 55.803 0.019 0.000 0.938 65 Q CB 0.793 29.549 28.738 0.030 0.000 1.079 65 Q HN 0.299 nan 8.270 nan 0.000 0.552 66 T N -5.266 109.287 114.554 -0.002 0.000 3.205 66 T HA 0.461 4.811 4.350 0.000 0.000 0.238 66 T C 1.236 175.921 174.700 -0.026 0.000 0.974 66 T CA 0.468 62.561 62.100 -0.012 0.000 1.246 66 T CB 0.457 69.317 68.868 -0.013 0.000 1.007 66 T HN 0.245 nan 8.240 nan 0.000 0.414 67 G N 1.475 110.252 108.800 -0.039 0.000 2.240 67 G HA2 -0.060 3.900 3.960 0.000 0.000 0.181 67 G HA3 -0.060 3.900 3.960 0.000 0.000 0.181 67 G C -0.027 174.822 174.900 -0.086 0.000 1.028 67 G CA -0.189 44.874 45.100 -0.061 0.000 0.760 67 G HN 0.702 nan 8.290 nan 0.000 0.508 68 R N 1.263 121.712 120.500 -0.085 0.000 2.537 68 R HA 0.333 4.673 4.340 0.000 0.000 0.280 68 R C -0.390 175.805 176.300 -0.175 0.000 1.058 68 R CA -0.386 55.643 56.100 -0.119 0.000 1.057 68 R CB 0.866 31.117 30.300 -0.080 0.000 0.973 68 R HN 0.070 nan 8.270 nan 0.000 0.438 69 P HA -0.147 nan 4.420 nan 0.000 0.210 69 P C -0.387 176.783 177.300 -0.216 0.000 1.189 69 P CA 1.567 64.496 63.100 -0.285 0.000 0.920 69 P CB -0.052 31.389 31.700 -0.432 0.000 0.782 70 H N -4.310 114.751 119.070 -0.015 0.000 3.024 70 H HA 0.653 5.209 4.556 0.000 0.000 0.305 70 H C 0.405 175.785 175.328 0.087 0.000 1.506 70 H CA -0.930 55.140 56.048 0.037 0.000 1.324 70 H CB -0.179 29.605 29.762 0.036 0.000 1.925 70 H HN 0.292 nan 8.280 nan 0.000 0.661 71 G N -0.105 108.915 108.800 0.366 0.000 2.385 71 G HA2 -0.094 3.866 3.960 0.000 0.000 0.294 71 G HA3 -0.094 3.866 3.960 0.000 0.000 0.294 71 G C -0.637 174.416 174.900 0.256 0.000 1.070 71 G CA 0.535 45.779 45.100 0.240 0.000 1.172 71 G HN 0.896 nan 8.290 nan 0.000 0.516 72 F N -0.558 119.419 119.950 0.044 0.000 2.726 72 F HA 0.899 5.426 4.527 0.000 0.000 0.324 72 F C -1.205 174.617 175.800 0.036 0.000 1.140 72 F CA -2.618 55.397 58.000 0.025 0.000 0.964 72 F CB 1.160 40.179 39.000 0.032 0.000 1.399 72 F HN 0.143 nan 8.300 nan 0.000 0.491 73 L N 2.305 122.946 121.223 -0.971 0.000 2.408 73 L HA 0.563 4.903 4.340 0.000 0.000 0.268 73 L C 0.815 177.106 176.870 -0.965 0.000 0.986 73 L CA -0.824 53.500 54.840 -0.860 0.000 0.820 73 L CB 2.370 44.304 42.059 -0.209 0.000 1.303 73 L HN 0.727 nan 8.230 nan 0.000 0.411 74 R N 0.694 120.781 120.500 -0.689 0.000 2.148 74 R HA -0.114 4.226 4.340 0.000 0.000 0.227 74 R C 1.549 177.827 176.300 -0.037 0.000 1.103 74 R CA 0.859 56.836 56.100 -0.205 0.000 0.983 74 R CB -0.007 30.259 30.300 -0.055 0.000 0.874 74 R HN 0.369 nan 8.270 nan 0.000 0.451 75 K N -0.270 120.112 120.400 -0.029 0.000 2.442 75 K HA -0.075 4.245 4.320 0.000 0.000 0.198 75 K C 0.559 176.992 176.600 -0.278 0.000 1.042 75 K CA 1.234 57.456 56.287 -0.109 0.000 0.958 75 K CB 0.210 32.651 32.500 -0.098 0.000 0.766 75 K HN 0.057 nan 8.250 nan 0.000 0.474 76 F N -2.888 117.035 119.950 -0.046 0.000 2.531 76 F HA 0.304 4.831 4.527 0.000 0.000 0.273 76 F C 1.538 177.379 175.800 0.068 0.000 0.960 76 F CA 0.267 58.270 58.000 0.005 0.000 1.207 76 F CB 0.550 39.548 39.000 -0.003 0.000 1.012 76 F HN 0.031 nan 8.300 nan 0.000 0.738 77 G N 0.775 109.784 108.800 0.349 0.000 2.179 77 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 77 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 77 G C -0.347 174.813 174.900 0.433 0.000 0.990 77 G CA 0.049 45.404 45.100 0.425 0.000 0.646 77 G HN 0.193 nan 8.290 nan 0.000 0.517 78 L N 0.326 121.785 121.223 0.394 0.000 2.256 78 L HA 0.867 5.207 4.340 0.000 0.000 0.261 78 L C 0.679 177.707 176.870 0.263 0.000 1.022 78 L CA -1.010 53.988 54.840 0.263 0.000 0.828 78 L CB 1.424 43.570 42.059 0.145 0.000 1.374 78 L HN 0.030 nan 8.230 nan 0.000 0.436 79 S N -0.233 115.561 115.700 0.157 0.000 2.632 79 S HA 0.267 4.737 4.470 0.000 0.000 0.271 79 S C 1.144 175.750 174.600 0.010 0.000 1.260 79 S CA -0.656 57.615 58.200 0.119 0.000 1.010 79 S CB 1.169 64.419 63.200 0.084 0.000 0.965 79 S HN 0.714 nan 8.310 nan 0.000 0.534 80 R N 1.060 121.548 120.500 -0.021 0.000 2.105 80 R HA -0.159 4.181 4.340 0.000 0.000 0.239 80 R C 1.310 177.568 176.300 -0.069 0.000 1.135 80 R CA 1.917 57.964 56.100 -0.090 0.000 0.967 80 R CB -1.031 29.224 30.300 -0.076 0.000 0.861 80 R HN 0.651 nan 8.270 nan 0.000 0.442 81 I N -0.715 119.837 120.570 -0.030 0.000 3.241 81 I HA 0.059 4.229 4.170 0.000 0.000 0.280 81 I C 1.305 177.408 176.117 -0.022 0.000 1.320 81 I CA 0.862 62.147 61.300 -0.024 0.000 1.413 81 I CB -0.032 37.963 38.000 -0.009 0.000 1.060 81 I HN -0.012 nan 8.210 nan 0.000 0.500 82 K N -0.047 120.337 120.400 -0.026 0.000 2.450 82 K HA 0.354 4.674 4.320 0.000 0.000 0.206 82 K C 1.750 178.329 176.600 -0.036 0.000 1.148 82 K CA 0.323 56.602 56.287 -0.015 0.000 1.014 82 K CB 0.826 33.333 32.500 0.011 0.000 0.966 82 K HN 0.275 nan 8.250 nan 0.000 0.566 83 V N 1.194 121.047 119.914 -0.100 0.000 2.346 83 V HA -0.093 4.027 4.120 0.000 0.000 0.244 83 V C 2.539 178.553 176.094 -0.132 0.000 1.037 83 V CA 1.596 63.777 62.300 -0.198 0.000 1.029 83 V CB -0.356 31.202 31.823 -0.441 0.000 0.663 83 V HN 0.253 nan 8.190 nan 0.000 0.454 84 R N 0.483 120.917 120.500 -0.110 0.000 2.070 84 R HA -0.228 4.112 4.340 0.000 0.000 0.233 84 R C 2.326 178.603 176.300 -0.038 0.000 1.137 84 R CA 2.176 58.233 56.100 -0.071 0.000 0.945 84 R CB -0.401 29.861 30.300 -0.063 0.000 0.845 84 R HN 0.575 nan 8.270 nan 0.000 0.430 85 E N -0.866 119.315 120.200 -0.030 0.000 2.273 85 E HA -0.216 4.134 4.350 0.000 0.000 0.198 85 E C 1.269 177.867 176.600 -0.002 0.000 1.002 85 E CA 1.242 57.634 56.400 -0.014 0.000 0.828 85 E CB 0.051 29.745 29.700 -0.010 0.000 0.747 85 E HN 0.554 nan 8.360 nan 0.000 0.491 86 A N -0.075 122.745 122.820 0.001 0.000 2.013 86 A HA 0.351 4.671 4.320 0.000 0.000 0.204 86 A C 2.139 179.742 177.584 0.033 0.000 1.262 86 A CA 0.611 52.662 52.037 0.024 0.000 0.800 86 A CB -0.092 18.935 19.000 0.046 0.000 0.909 86 A HN 0.270 nan 8.150 nan 0.000 0.472 87 A N -0.677 122.157 122.820 0.023 0.000 2.015 87 A HA -0.017 4.303 4.320 0.000 0.000 0.219 87 A C 1.840 179.437 177.584 0.021 0.000 1.163 87 A CA 1.485 53.544 52.037 0.037 0.000 0.646 87 A CB -0.446 18.563 19.000 0.015 0.000 0.806 87 A HN 0.356 nan 8.150 nan 0.000 0.448 88 M N 0.003 119.607 119.600 0.006 0.000 2.682 88 M HA 0.021 4.501 4.480 0.000 0.000 0.235 88 M C 0.618 176.923 176.300 0.008 0.000 1.114 88 M CA 0.753 56.054 55.300 0.002 0.000 1.053 88 M CB -0.678 31.918 32.600 -0.007 0.000 1.599 88 M HN 0.574 nan 8.290 nan 0.000 0.520 89 R N -1.684 118.826 120.500 0.015 0.000 2.617 89 R HA 0.420 4.760 4.340 0.000 0.000 0.432 89 R C 0.800 177.113 176.300 0.022 0.000 1.018 89 R CA 0.220 56.330 56.100 0.016 0.000 1.077 89 R CB -0.647 29.661 30.300 0.014 0.000 1.394 89 R HN 0.213 nan 8.270 nan 0.000 0.608 90 G N 1.488 110.304 108.800 0.026 0.000 2.244 90 G HA2 -0.321 3.639 3.960 0.000 0.000 0.274 90 G HA3 -0.321 3.639 3.960 0.000 0.000 0.274 90 G C 0.719 175.640 174.900 0.034 0.000 1.002 90 G CA 0.873 45.991 45.100 0.030 0.000 0.740 90 G HN 0.500 nan 8.290 nan 0.000 0.516 91 E N -0.744 119.481 120.200 0.041 0.000 2.371 91 E HA 0.088 4.438 4.350 0.000 0.000 0.194 91 E C 1.283 177.922 176.600 0.065 0.000 1.012 91 E CA 0.512 56.940 56.400 0.046 0.000 0.860 91 E CB 0.376 30.104 29.700 0.046 0.000 0.811 91 E HN 0.692 nan 8.360 nan 0.000 0.502 92 I N 2.933 123.554 120.570 0.084 0.000 2.355 92 I HA 0.224 4.394 4.170 0.000 0.000 0.288 92 I C -2.401 173.759 176.117 0.072 0.000 0.999 92 I CA -2.423 58.944 61.300 0.112 0.000 1.163 92 I CB 1.300 39.441 38.000 0.235 0.000 1.316 92 I HN -0.342 nan 8.210 nan 0.000 0.454 93 P HA 0.058 nan 4.420 nan 0.000 0.262 93 P C 0.954 178.269 177.300 0.025 0.000 1.182 93 P CA 0.820 63.930 63.100 0.017 0.000 0.761 93 P CB 0.714 32.409 31.700 -0.008 0.000 0.795 94 G N 3.598 112.415 108.800 0.029 0.000 4.430 94 G HA2 -0.377 3.583 3.960 0.000 0.000 0.332 94 G HA3 -0.377 3.583 3.960 0.000 0.000 0.332 94 G C 0.200 175.133 174.900 0.055 0.000 1.338 94 G CA 0.227 45.350 45.100 0.037 0.000 1.024 94 G HN 0.706 nan 8.290 nan 0.000 0.750 95 L N 1.969 123.237 121.223 0.075 0.000 4.421 95 L HA -0.068 4.272 4.340 0.000 0.000 0.463 95 L C 1.538 178.450 176.870 0.070 0.000 1.120 95 L CA 1.759 56.661 54.840 0.103 0.000 0.782 95 L CB -0.631 41.535 42.059 0.178 0.000 1.179 95 L HN 0.910 nan 8.230 nan 0.000 0.674 96 K N 3.612 124.044 120.400 0.053 0.000 2.762 96 K HA 0.448 4.768 4.320 0.000 0.000 0.292 96 K C -0.166 176.434 176.600 0.000 0.000 1.008 96 K CA -0.485 55.819 56.287 0.027 0.000 1.142 96 K CB 0.496 33.013 32.500 0.029 0.000 1.490 96 K HN 0.388 nan 8.250 nan 0.000 0.581 97 K N -0.326 120.062 120.400 -0.020 0.000 2.095 97 K HA 0.516 4.836 4.320 0.000 0.000 0.252 97 K C -0.332 176.209 176.600 -0.098 0.000 0.977 97 K CA -0.845 55.405 56.287 -0.061 0.000 0.900 97 K CB 1.660 34.128 32.500 -0.054 0.000 1.060 97 K HN 0.695 nan 8.250 nan 0.000 0.449 98 A N 0.460 123.168 122.820 -0.186 0.000 2.269 98 A HA 0.523 4.843 4.320 0.000 0.000 0.319 98 A C -0.236 177.209 177.584 -0.231 0.000 1.110 98 A CA -0.419 51.423 52.037 -0.325 0.000 0.847 98 A CB 0.825 19.451 19.000 -0.623 0.000 1.161 98 A HN 0.568 nan 8.150 nan 0.000 0.497 99 S N -0.179 115.392 115.700 -0.215 0.000 2.665 99 S HA 0.248 4.719 4.470 0.000 0.000 0.226 99 S C -0.970 173.675 174.600 0.075 0.000 0.773 99 S CA -0.326 57.837 58.200 -0.063 0.000 1.041 99 S CB -0.428 62.776 63.200 0.006 0.000 1.570 99 S HN 0.923 nan 8.310 nan 0.000 0.470 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.001 0.000 1.226 100 W CB 0.000 29.461 29.460 0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535