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 2qbh_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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 K N 0.146 120.546 120.400 0.000 0.000 5.910 2 K HA -0.184 4.136 4.320 -0.000 0.000 0.496 2 K C 0.508 177.106 176.600 -0.003 0.000 1.222 2 K CA 0.920 57.205 56.287 -0.002 0.000 1.422 2 K CB -0.955 31.541 32.500 -0.006 0.000 1.780 2 K HN 0.670 nan 8.250 nan 0.000 0.384 3 Q N 1.215 121.015 119.800 -0.000 0.000 2.012 3 Q HA -0.259 4.081 4.340 -0.000 0.000 0.211 3 Q C 1.924 177.923 176.000 -0.002 0.000 1.009 3 Q CA 3.147 58.950 55.803 -0.000 0.000 0.866 3 Q CB -0.134 28.605 28.738 0.001 0.000 0.945 3 Q HN 0.767 nan 8.270 nan 0.000 0.414 4 S N -0.336 115.362 115.700 -0.003 0.000 2.369 4 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 4 S C 1.863 176.458 174.600 -0.008 0.000 1.043 4 S CA 1.743 59.940 58.200 -0.005 0.000 1.074 4 S CB -0.587 62.610 63.200 -0.005 0.000 0.962 4 S HN 0.323 nan 8.310 nan 0.000 0.433 5 M N 1.917 121.511 119.600 -0.010 0.000 2.159 5 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 5 M C 2.075 178.365 176.300 -0.017 0.000 1.063 5 M CA 1.527 56.818 55.300 -0.016 0.000 1.110 5 M CB -0.942 31.646 32.600 -0.019 0.000 1.374 5 M HN 0.389 nan 8.290 nan 0.000 0.411 6 K N -0.364 120.028 120.400 -0.013 0.000 2.044 6 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 6 K C 1.961 178.555 176.600 -0.011 0.000 1.049 6 K CA 1.770 58.050 56.287 -0.012 0.000 0.927 6 K CB -0.387 32.111 32.500 -0.004 0.000 0.713 6 K HN 0.354 nan 8.250 nan 0.000 0.443 7 A N 1.641 124.457 122.820 -0.007 0.000 1.902 7 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 7 A C 2.118 179.697 177.584 -0.009 0.000 1.181 7 A CA 1.470 53.504 52.037 -0.005 0.000 0.623 7 A CB -0.525 18.473 19.000 -0.003 0.000 0.818 7 A HN 0.236 nan 8.150 nan 0.000 0.443 8 R N -0.649 119.844 120.500 -0.012 0.000 2.159 8 R HA -0.298 4.042 4.340 -0.000 0.000 0.249 8 R C 2.266 178.555 176.300 -0.018 0.000 1.136 8 R CA 2.286 58.377 56.100 -0.015 0.000 0.951 8 R CB -0.368 29.920 30.300 -0.020 0.000 0.876 8 R HN 0.722 nan 8.270 nan 0.000 0.440 9 E N -0.053 120.133 120.200 -0.024 0.000 2.021 9 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 9 E C 1.799 178.388 176.600 -0.019 0.000 1.015 9 E CA 2.220 58.602 56.400 -0.029 0.000 0.824 9 E CB -0.234 29.442 29.700 -0.039 0.000 0.762 9 E HN 0.173 nan 8.360 nan 0.000 0.454 10 V N 1.470 121.377 119.914 -0.012 0.000 2.439 10 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 10 V C 2.277 178.372 176.094 0.002 0.000 1.074 10 V CA 2.231 64.529 62.300 -0.003 0.000 1.076 10 V CB -0.861 30.963 31.823 0.001 0.000 0.664 10 V HN 0.201 nan 8.190 nan 0.000 0.461 11 K N 0.784 121.183 120.400 -0.001 0.000 1.973 11 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 11 K C 2.223 178.827 176.600 0.007 0.000 1.047 11 K CA 1.483 57.772 56.287 0.003 0.000 0.937 11 K CB -0.665 31.834 32.500 -0.003 0.000 0.721 11 K HN 0.436 nan 8.250 nan 0.000 0.440 12 R N 0.941 121.441 120.500 0.001 0.000 2.133 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.247 12 R C 2.390 178.704 176.300 0.023 0.000 1.151 12 R CA 1.497 57.602 56.100 0.008 0.000 0.971 12 R CB -0.960 29.338 30.300 -0.003 0.000 0.866 12 R HN 0.000 nan 8.270 nan 0.000 0.447 13 V N 1.244 121.167 119.914 0.015 0.000 2.214 13 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 13 V C 2.599 178.718 176.094 0.042 0.000 1.051 13 V CA 2.139 64.453 62.300 0.023 0.000 1.003 13 V CB -1.071 30.759 31.823 0.013 0.000 0.635 13 V HN 0.456 nan 8.190 nan 0.000 0.447 14 A N 0.190 123.032 122.820 0.037 0.000 1.903 14 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 14 A C 2.187 179.814 177.584 0.072 0.000 1.191 14 A CA 2.516 54.581 52.037 0.048 0.000 0.638 14 A CB -0.797 18.225 19.000 0.037 0.000 0.823 14 A HN 0.572 nan 8.150 nan 0.000 0.451 15 L N -0.943 120.318 121.223 0.064 0.000 1.990 15 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 15 L C 3.062 180.014 176.870 0.138 0.000 1.072 15 L CA 1.476 56.360 54.840 0.072 0.000 0.755 15 L CB -1.140 40.928 42.059 0.016 0.000 0.889 15 L HN 0.423 nan 8.230 nan 0.000 0.432 16 A N 0.643 123.552 122.820 0.148 0.000 1.917 16 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 16 A C 1.948 179.661 177.584 0.216 0.000 1.182 16 A CA 2.257 54.431 52.037 0.228 0.000 0.633 16 A CB -0.640 18.447 19.000 0.146 0.000 0.819 16 A HN 0.555 nan 8.150 nan 0.000 0.448 17 D N 0.192 120.678 120.400 0.142 0.000 2.075 17 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 17 D C 1.733 178.101 176.300 0.113 0.000 0.985 17 D CA 1.541 55.608 54.000 0.111 0.000 0.834 17 D CB -0.704 40.140 40.800 0.073 0.000 0.987 17 D HN 0.517 nan 8.370 nan 0.000 0.452 18 K N -0.497 119.980 120.400 0.127 0.000 2.228 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 18 K C 1.295 177.931 176.600 0.060 0.000 1.045 18 K CA 1.307 57.661 56.287 0.112 0.000 0.931 18 K CB -0.052 32.563 32.500 0.191 0.000 0.727 18 K HN 0.248 nan 8.250 nan 0.000 0.458 19 Y N -1.522 118.756 120.300 -0.037 0.000 2.844 19 Y HA 0.119 4.669 4.550 -0.000 0.000 0.130 19 Y C 1.738 177.599 175.900 -0.066 0.000 0.874 19 Y CA -0.635 57.389 58.100 -0.125 0.000 1.804 19 Y CB -0.793 37.488 38.460 -0.298 0.000 1.191 19 Y HN -0.276 nan 8.280 nan 0.000 0.336 20 F N 0.908 120.990 119.950 0.219 0.000 2.101 20 F HA -0.383 4.144 4.527 -0.000 0.000 0.298 20 F C 2.445 178.284 175.800 0.065 0.000 1.076 20 F CA 1.883 59.949 58.000 0.110 0.000 1.248 20 F CB -1.327 37.720 39.000 0.079 0.000 0.999 20 F HN 0.237 nan 8.300 nan 0.000 0.488 21 A N -0.975 121.992 122.820 0.245 0.000 2.084 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 21 A C 1.864 179.502 177.584 0.089 0.000 1.161 21 A CA 1.992 54.111 52.037 0.137 0.000 0.653 21 A CB -0.411 18.651 19.000 0.102 0.000 0.802 21 A HN 0.498 nan 8.150 nan 0.000 0.457 22 K N -2.531 117.911 120.400 0.069 0.000 2.562 22 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 22 K C 0.729 177.330 176.600 0.002 0.000 1.131 22 K CA -0.224 56.077 56.287 0.022 0.000 1.059 22 K CB 0.801 33.293 32.500 -0.013 0.000 0.913 22 K HN 0.212 nan 8.250 nan 0.000 0.563 23 R N -0.310 120.210 120.500 0.033 0.000 2.507 23 R HA 0.235 4.575 4.340 -0.000 0.000 0.230 23 R C 1.247 177.606 176.300 0.097 0.000 0.897 23 R CA 0.337 56.439 56.100 0.004 0.000 1.006 23 R CB 0.661 30.906 30.300 -0.091 0.000 1.341 23 R HN -0.014 nan 8.270 nan 0.000 0.604 24 A N 2.435 125.396 122.820 0.234 0.000 2.223 24 A HA -0.022 4.298 4.320 -0.000 0.000 0.222 24 A C 1.348 179.036 177.584 0.172 0.000 1.317 24 A CA 0.447 52.691 52.037 0.345 0.000 0.985 24 A CB -0.188 19.091 19.000 0.464 0.000 0.858 24 A HN 0.178 nan 8.150 nan 0.000 0.496 25 E N 0.400 120.667 120.200 0.112 0.000 2.140 25 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 25 E C 2.073 178.712 176.600 0.064 0.000 0.973 25 E CA 0.947 57.389 56.400 0.070 0.000 0.829 25 E CB -0.942 28.784 29.700 0.043 0.000 0.781 25 E HN 0.797 nan 8.360 nan 0.000 0.466 26 L N 1.291 122.557 121.223 0.071 0.000 2.021 26 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 26 L C 2.303 179.218 176.870 0.075 0.000 1.074 26 L CA 2.581 57.462 54.840 0.068 0.000 0.760 26 L CB -1.000 41.107 42.059 0.080 0.000 0.889 26 L HN -0.029 nan 8.230 nan 0.000 0.433 27 K N 1.987 122.443 120.400 0.092 0.000 2.009 27 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 27 K C 2.150 178.785 176.600 0.059 0.000 1.049 27 K CA 1.689 58.025 56.287 0.082 0.000 0.929 27 K CB -1.266 31.287 32.500 0.088 0.000 0.714 27 K HN 0.372 nan 8.250 nan 0.000 0.440 28 A N 0.475 123.326 122.820 0.051 0.000 2.070 28 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 28 A C 1.921 179.523 177.584 0.029 0.000 1.159 28 A CA 1.399 53.457 52.037 0.035 0.000 0.656 28 A CB -0.637 18.381 19.000 0.031 0.000 0.800 28 A HN 0.361 nan 8.150 nan 0.000 0.453 29 I N -2.027 118.562 120.570 0.032 0.000 4.728 29 I HA 0.115 4.285 4.170 -0.000 0.000 0.233 29 I C 1.855 177.987 176.117 0.024 0.000 1.004 29 I CA -0.141 61.170 61.300 0.019 0.000 1.677 29 I CB -0.602 37.405 38.000 0.011 0.000 1.509 29 I HN 0.087 nan 8.210 nan 0.000 0.463 30 I N 1.081 121.669 120.570 0.030 0.000 2.043 30 I HA -0.305 3.865 4.170 -0.000 0.000 0.231 30 I C 1.907 178.074 176.117 0.084 0.000 1.024 30 I CA 1.696 63.025 61.300 0.047 0.000 1.309 30 I CB -0.670 37.377 38.000 0.077 0.000 1.030 30 I HN 0.114 nan 8.210 nan 0.000 0.389 31 S N 0.343 116.102 115.700 0.099 0.000 3.110 31 S HA -0.017 4.453 4.470 -0.000 0.000 0.253 31 S C -0.011 174.630 174.600 0.069 0.000 1.074 31 S CA 0.224 58.482 58.200 0.097 0.000 1.201 31 S CB -1.101 62.154 63.200 0.093 0.000 0.889 31 S HN 0.412 nan 8.310 nan 0.000 0.490 32 D N -0.822 119.613 120.400 0.058 0.000 2.559 32 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 32 D C -0.519 175.803 176.300 0.037 0.000 1.135 32 D CA -0.736 53.289 54.000 0.041 0.000 0.955 32 D CB 1.384 42.203 40.800 0.031 0.000 1.442 32 D HN -0.138 nan 8.370 nan 0.000 0.471 33 V N 3.553 123.484 119.914 0.028 0.000 2.356 33 V HA 0.201 4.321 4.120 -0.000 0.000 0.244 33 V C 0.143 176.246 176.094 0.014 0.000 1.120 33 V CA 0.673 62.987 62.300 0.023 0.000 1.181 33 V CB -0.922 30.912 31.823 0.019 0.000 1.244 33 V HN 0.438 nan 8.190 nan 0.000 0.487 34 N N 1.934 120.641 118.700 0.011 0.000 3.137 34 N HA 0.547 5.287 4.740 -0.000 0.000 0.265 34 N C 0.253 175.757 175.510 -0.011 0.000 0.926 34 N CA 0.382 53.429 53.050 -0.005 0.000 1.169 34 N CB 0.331 38.809 38.487 -0.015 0.000 1.394 34 N HN 0.618 nan 8.380 nan 0.000 1.009 41 W N 4.448 125.755 121.300 0.013 0.000 2.900 41 W HA 0.205 4.865 4.660 -0.000 0.000 0.336 41 W C 0.010 176.537 176.519 0.014 0.000 1.064 41 W CA -0.679 56.673 57.345 0.012 0.000 1.237 41 W CB 2.106 31.574 29.460 0.012 0.000 1.391 41 W HN 0.781 nan 8.180 nan 0.000 0.468 42 N N 3.129 121.739 118.700 -0.150 0.000 2.171 42 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 42 N C 1.703 177.084 175.510 -0.214 0.000 1.021 42 N CA 1.912 54.863 53.050 -0.166 0.000 0.854 42 N CB 0.066 38.433 38.487 -0.200 0.000 0.994 42 N HN 0.561 nan 8.380 nan 0.000 0.426 43 A N 0.816 123.356 122.820 -0.466 0.000 1.986 43 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 43 A C 2.451 179.989 177.584 -0.078 0.000 1.171 43 A CA 1.650 53.496 52.037 -0.318 0.000 0.640 43 A CB -0.690 18.024 19.000 -0.477 0.000 0.811 43 A HN 0.224 nan 8.150 nan 0.000 0.451 44 V N -0.555 119.381 119.914 0.036 0.000 2.488 44 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 44 V C 2.379 178.523 176.094 0.083 0.000 1.046 44 V CA 1.459 63.840 62.300 0.135 0.000 1.053 44 V CB -0.665 31.304 31.823 0.244 0.000 0.679 44 V HN 0.649 nan 8.190 nan 0.000 0.458 45 L N -0.082 121.176 121.223 0.058 0.000 2.261 45 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 45 L C 2.258 179.146 176.870 0.030 0.000 1.114 45 L CA 1.608 56.475 54.840 0.046 0.000 0.777 45 L CB -0.216 41.859 42.059 0.027 0.000 0.910 45 L HN 0.199 nan 8.230 nan 0.000 0.440 46 K N -0.904 119.502 120.400 0.010 0.000 2.348 46 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 46 K C 1.792 178.403 176.600 0.019 0.000 1.052 46 K CA 0.343 56.633 56.287 0.005 0.000 1.004 46 K CB -0.133 32.354 32.500 -0.023 0.000 0.873 46 K HN 0.223 nan 8.250 nan 0.000 0.523 47 L N 2.598 123.841 121.223 0.032 0.000 2.083 47 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 47 L C 1.793 178.689 176.870 0.044 0.000 1.083 47 L CA 1.847 56.712 54.840 0.041 0.000 0.752 47 L CB -0.546 41.549 42.059 0.061 0.000 0.899 47 L HN 0.144 nan 8.230 nan 0.000 0.433 48 Q N -1.224 118.616 119.800 0.068 0.000 2.585 48 Q HA -0.106 4.234 4.340 -0.000 0.000 0.219 48 Q C 0.510 176.550 176.000 0.067 0.000 0.984 48 Q CA 1.198 57.056 55.803 0.092 0.000 0.915 48 Q CB -2.074 26.764 28.738 0.168 0.000 0.967 48 Q HN 0.381 nan 8.270 nan 0.000 0.530 49 T N 1.754 116.331 114.554 0.038 0.000 3.185 49 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 49 T C 0.548 175.244 174.700 -0.007 0.000 1.051 49 T CA 0.205 62.317 62.100 0.020 0.000 1.051 49 T CB -0.295 68.581 68.868 0.013 0.000 1.034 49 T HN 0.574 nan 8.240 nan 0.000 0.685 50 L N 1.390 122.592 121.223 -0.035 0.000 2.203 50 L HA 0.276 4.616 4.340 -0.000 0.000 0.254 50 L C -1.258 175.506 176.870 -0.176 0.000 1.162 50 L CA -0.566 54.225 54.840 -0.081 0.000 1.407 50 L CB -0.758 41.265 42.059 -0.061 0.000 2.645 50 L HN 0.204 nan 8.230 nan 0.000 0.525 51 P HA 0.050 nan 4.420 nan 0.000 0.213 51 P C 1.015 178.254 177.300 -0.101 0.000 1.176 51 P CA 1.395 64.284 63.100 -0.352 0.000 0.894 51 P CB 0.173 31.556 31.700 -0.528 0.000 0.771 52 R N -0.005 120.532 120.500 0.061 0.000 3.835 52 R HA -0.242 4.098 4.340 -0.000 0.000 0.258 52 R C 1.285 177.637 176.300 0.086 0.000 0.513 52 R CA 2.581 58.726 56.100 0.075 0.000 1.067 52 R CB -2.472 27.832 30.300 0.008 0.000 0.903 52 R HN 0.106 nan 8.270 nan 0.000 0.594 53 D N -0.230 120.185 120.400 0.025 0.000 2.393 53 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 53 D C 1.425 177.760 176.300 0.059 0.000 0.974 53 D CA 1.398 55.410 54.000 0.021 0.000 0.931 53 D CB -0.168 40.628 40.800 -0.008 0.000 0.889 53 D HN 0.363 nan 8.370 nan 0.000 0.512 54 S N -0.867 114.905 115.700 0.121 0.000 2.522 54 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 54 S C 0.938 175.803 174.600 0.442 0.000 0.986 54 S CA -0.151 58.195 58.200 0.243 0.000 0.929 54 S CB -0.018 63.235 63.200 0.088 0.000 0.769 54 S HN 0.014 nan 8.310 nan 0.000 0.529 55 S N 2.905 118.737 115.700 0.221 0.000 2.560 55 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 55 S C -1.221 173.308 174.600 -0.118 0.000 1.327 55 S CA -0.877 57.199 58.200 -0.206 0.000 1.055 55 S CB 1.174 64.251 63.200 -0.206 0.000 0.868 55 S HN 0.454 nan 8.310 nan 0.000 0.506 56 P HA -0.012 nan 4.420 nan 0.000 0.220 56 P C 0.534 177.783 177.300 -0.086 0.000 1.152 56 P CA 0.732 63.775 63.100 -0.094 0.000 0.812 56 P CB 0.013 31.651 31.700 -0.103 0.000 0.792 57 S N -0.076 115.557 115.700 -0.111 0.000 2.803 57 S HA 0.109 4.579 4.470 -0.000 0.000 0.226 57 S C 1.458 176.017 174.600 -0.068 0.000 0.962 57 S CA 0.192 58.342 58.200 -0.084 0.000 0.968 57 S CB -0.655 62.492 63.200 -0.087 0.000 0.786 57 S HN 0.222 nan 8.310 nan 0.000 0.527 58 R N 0.468 120.930 120.500 -0.062 0.000 2.397 58 R HA 0.212 4.551 4.340 -0.000 0.000 0.241 58 R C 0.135 176.405 176.300 -0.050 0.000 0.914 58 R CA 0.046 56.117 56.100 -0.048 0.000 1.071 58 R CB 0.366 30.647 30.300 -0.033 0.000 1.116 58 R HN 0.434 nan 8.270 nan 0.000 0.524 59 Q N 1.023 120.788 119.800 -0.058 0.000 2.259 59 Q HA 0.155 4.495 4.340 -0.000 0.000 0.249 59 Q C 0.181 176.122 176.000 -0.099 0.000 0.914 59 Q CA -0.105 55.656 55.803 -0.071 0.000 0.904 59 Q CB 1.321 30.019 28.738 -0.067 0.000 1.213 59 Q HN 0.191 nan 8.270 nan 0.000 0.428 60 R N 1.831 122.259 120.500 -0.120 0.000 2.767 60 R HA 0.224 4.564 4.340 -0.000 0.000 0.377 60 R C -0.104 176.051 176.300 -0.241 0.000 1.151 60 R CA -0.173 55.833 56.100 -0.157 0.000 1.046 60 R CB -0.117 30.103 30.300 -0.134 0.000 1.404 60 R HN 0.669 nan 8.270 nan 0.000 0.580 61 N N 1.490 120.015 118.700 -0.291 0.000 2.999 61 N HA -0.398 4.342 4.740 -0.000 0.000 0.171 61 N C -0.787 174.509 175.510 -0.357 0.000 0.209 61 N CA 2.996 55.764 53.050 -0.470 0.000 2.029 61 N CB -0.748 37.101 38.487 -1.064 0.000 1.212 61 N HN 0.565 nan 8.380 nan 0.000 0.415 62 R N -2.383 117.905 120.500 -0.354 0.000 3.787 62 R HA -0.189 4.151 4.340 -0.000 0.000 0.522 62 R C -0.340 175.976 176.300 0.027 0.000 0.298 62 R CA 0.604 56.629 56.100 -0.125 0.000 1.623 62 R CB -1.437 28.816 30.300 -0.079 0.000 1.117 62 R HN 0.697 nan 8.270 nan 0.000 0.540 63 C N 1.668 121.046 119.300 0.131 0.000 2.653 63 C HA 0.171 4.631 4.460 -0.000 0.000 0.421 63 C C 2.113 177.192 174.990 0.148 0.000 1.334 63 C CA -0.062 59.081 59.018 0.209 0.000 1.885 63 C CB 0.669 28.493 27.740 0.141 0.000 2.645 63 C HN 0.822 nan 8.230 nan 0.000 0.601 64 R N 2.705 123.315 120.500 0.184 0.000 2.091 64 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 64 R C 2.000 178.348 176.300 0.080 0.000 1.136 64 R CA 2.242 58.418 56.100 0.126 0.000 0.959 64 R CB -0.373 30.006 30.300 0.132 0.000 0.856 64 R HN 0.941 nan 8.270 nan 0.000 0.437 65 Q N -1.611 118.234 119.800 0.074 0.000 1.922 65 Q HA 0.031 4.371 4.340 -0.000 0.000 0.224 65 Q C 2.029 178.055 176.000 0.044 0.000 0.973 65 Q CA 1.861 57.694 55.803 0.050 0.000 0.858 65 Q CB -0.332 28.430 28.738 0.041 0.000 0.910 65 Q HN 0.463 nan 8.270 nan 0.000 0.456 66 T N -2.178 112.403 114.554 0.044 0.000 2.597 66 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 66 T C 1.343 176.064 174.700 0.035 0.000 1.053 66 T CA 1.292 63.414 62.100 0.037 0.000 1.165 66 T CB -0.815 68.076 68.868 0.039 0.000 0.863 66 T HN 0.707 nan 8.240 nan 0.000 0.427 67 G N 1.057 109.887 108.800 0.049 0.000 2.181 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.152 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.152 67 G C -0.049 174.864 174.900 0.022 0.000 1.026 67 G CA -0.176 44.943 45.100 0.032 0.000 0.699 67 G HN 0.723 nan 8.290 nan 0.000 0.497 68 R N 0.931 121.461 120.500 0.051 0.000 2.404 68 R HA 0.202 4.542 4.340 -0.000 0.000 0.315 68 R C -0.459 175.851 176.300 0.016 0.000 1.032 68 R CA -0.785 55.343 56.100 0.048 0.000 0.992 68 R CB 0.745 31.098 30.300 0.089 0.000 0.959 68 R HN 0.154 nan 8.270 nan 0.000 0.428 69 P HA -0.173 nan 4.420 nan 0.000 0.223 69 P C 0.065 177.218 177.300 -0.246 0.000 1.144 69 P CA 1.465 64.446 63.100 -0.199 0.000 0.783 69 P CB 0.320 31.846 31.700 -0.290 0.000 0.771 70 H N -0.042 119.054 119.070 0.043 0.000 4.843 70 H HA 0.275 4.831 4.556 -0.000 0.000 0.127 70 H C 0.954 176.355 175.328 0.121 0.000 1.386 70 H CA 0.349 56.435 56.048 0.062 0.000 1.034 70 H CB -0.975 28.816 29.762 0.047 0.000 1.573 70 H HN -0.060 nan 8.280 nan 0.000 0.331 71 G N 1.353 110.319 108.800 0.276 0.000 2.775 71 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.298 71 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.298 71 G C -0.619 174.435 174.900 0.257 0.000 0.415 71 G CA 0.815 46.034 45.100 0.197 0.000 1.178 71 G HN 0.266 nan 8.290 nan 0.000 0.205 72 F N 2.488 122.486 119.950 0.080 0.000 2.626 72 F HA 0.739 5.266 4.527 -0.000 0.000 0.311 72 F C -1.064 174.791 175.800 0.092 0.000 1.088 72 F CA -1.467 56.580 58.000 0.077 0.000 0.949 72 F CB 1.668 40.705 39.000 0.062 0.000 1.322 72 F HN 0.228 nan 8.300 nan 0.000 0.461 73 L N 5.710 126.275 121.223 -1.097 0.000 2.504 73 L HA 0.436 4.776 4.340 -0.000 0.000 0.265 73 L C 0.747 177.033 176.870 -0.974 0.000 0.975 73 L CA -0.749 53.713 54.840 -0.631 0.000 0.864 73 L CB 2.033 44.026 42.059 -0.110 0.000 1.212 73 L HN 0.769 nan 8.230 nan 0.000 0.416 74 R N 1.108 121.350 120.500 -0.430 0.000 2.096 74 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 74 R C 1.801 177.993 176.300 -0.180 0.000 1.139 74 R CA 1.863 57.923 56.100 -0.066 0.000 0.952 74 R CB -0.104 30.264 30.300 0.115 0.000 0.854 74 R HN 0.420 nan 8.270 nan 0.000 0.436 75 K N 0.868 121.091 120.400 -0.295 0.000 2.015 75 K HA -0.196 4.124 4.320 -0.000 0.000 0.220 75 K C 1.725 177.998 176.600 -0.546 0.000 1.055 75 K CA 2.083 58.063 56.287 -0.511 0.000 0.951 75 K CB -0.448 31.523 32.500 -0.881 0.000 0.725 75 K HN 0.151 nan 8.250 nan 0.000 0.449 76 F N -1.174 118.685 119.950 -0.153 0.000 2.569 76 F HA 0.280 4.807 4.527 -0.000 0.000 0.295 76 F C 1.611 177.339 175.800 -0.120 0.000 1.115 76 F CA 0.401 58.328 58.000 -0.120 0.000 1.450 76 F CB -0.090 38.838 39.000 -0.120 0.000 1.107 76 F HN 0.321 nan 8.300 nan 0.000 0.563 77 G N 1.026 109.766 108.800 -0.100 0.000 2.160 77 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 77 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 77 G C -0.362 174.624 174.900 0.143 0.000 1.008 77 G CA -0.001 45.120 45.100 0.035 0.000 0.724 77 G HN 0.198 nan 8.290 nan 0.000 0.514 78 L N 0.462 121.648 121.223 -0.061 0.000 2.301 78 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 78 L C 1.040 177.923 176.870 0.022 0.000 1.016 78 L CA -0.273 54.602 54.840 0.058 0.000 0.821 78 L CB 1.803 43.881 42.059 0.031 0.000 1.346 78 L HN 0.370 nan 8.230 nan 0.000 0.429 79 S N -0.062 115.706 115.700 0.114 0.000 2.585 79 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 79 S C 1.198 175.817 174.600 0.031 0.000 1.339 79 S CA -0.083 58.187 58.200 0.118 0.000 1.028 79 S CB 0.469 63.740 63.200 0.118 0.000 0.906 79 S HN 0.710 nan 8.310 nan 0.000 0.528 80 R N 1.156 121.679 120.500 0.039 0.000 2.140 80 R HA -0.214 4.126 4.340 -0.000 0.000 0.250 80 R C 1.657 177.944 176.300 -0.023 0.000 1.150 80 R CA 2.280 58.381 56.100 0.002 0.000 0.966 80 R CB -1.040 29.275 30.300 0.025 0.000 0.869 80 R HN 0.750 nan 8.270 nan 0.000 0.445 81 I N 0.962 121.531 120.570 -0.002 0.000 2.133 81 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 81 I C 2.109 178.207 176.117 -0.032 0.000 1.074 81 I CA 1.225 62.517 61.300 -0.012 0.000 1.342 81 I CB -0.443 37.560 38.000 0.005 0.000 1.053 81 I HN 0.064 nan 8.210 nan 0.000 0.404 82 K N 1.131 121.518 120.400 -0.021 0.000 2.074 82 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 82 K C 2.168 178.717 176.600 -0.084 0.000 1.048 82 K CA 1.210 57.477 56.287 -0.033 0.000 0.926 82 K CB -1.268 31.230 32.500 -0.004 0.000 0.713 82 K HN 0.232 nan 8.250 nan 0.000 0.444 83 V N 1.860 121.696 119.914 -0.130 0.000 2.220 83 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 83 V C 2.736 178.683 176.094 -0.245 0.000 1.056 83 V CA 2.452 64.587 62.300 -0.275 0.000 1.016 83 V CB -0.638 30.973 31.823 -0.355 0.000 0.639 83 V HN 0.407 nan 8.190 nan 0.000 0.446 84 R N 0.204 120.602 120.500 -0.169 0.000 2.088 84 R HA -0.263 4.077 4.340 -0.000 0.000 0.232 84 R C 2.420 178.665 176.300 -0.092 0.000 1.136 84 R CA 2.418 58.445 56.100 -0.122 0.000 0.926 84 R CB -0.659 29.595 30.300 -0.078 0.000 0.837 84 R HN 0.658 nan 8.270 nan 0.000 0.429 85 E N -0.326 119.834 120.200 -0.067 0.000 2.108 85 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 85 E C 1.765 178.335 176.600 -0.050 0.000 1.022 85 E CA 1.881 58.253 56.400 -0.047 0.000 0.823 85 E CB -0.173 29.507 29.700 -0.033 0.000 0.744 85 E HN 0.576 nan 8.360 nan 0.000 0.456 86 A N 0.835 123.616 122.820 -0.065 0.000 1.874 86 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 86 A C 2.380 179.921 177.584 -0.071 0.000 1.189 86 A CA 1.410 53.412 52.037 -0.059 0.000 0.615 86 A CB -0.673 18.292 19.000 -0.058 0.000 0.830 86 A HN 0.390 nan 8.150 nan 0.000 0.443 87 A N -1.040 121.710 122.820 -0.116 0.000 2.139 87 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 87 A C 2.079 179.622 177.584 -0.068 0.000 1.159 87 A CA 2.001 53.967 52.037 -0.119 0.000 0.662 87 A CB -0.492 18.393 19.000 -0.192 0.000 0.796 87 A HN 0.436 nan 8.150 nan 0.000 0.463 88 M N -0.757 118.809 119.600 -0.056 0.000 2.115 88 M HA -0.001 4.479 4.480 -0.000 0.000 0.261 88 M C 2.001 178.287 176.300 -0.024 0.000 1.079 88 M CA 1.361 56.639 55.300 -0.035 0.000 1.143 88 M CB -1.219 31.362 32.600 -0.032 0.000 1.332 88 M HN 0.383 nan 8.290 nan 0.000 0.421 89 R N 0.135 120.622 120.500 -0.022 0.000 2.397 89 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 89 R C 0.930 177.224 176.300 -0.011 0.000 1.102 89 R CA 0.694 56.785 56.100 -0.014 0.000 1.040 89 R CB -0.581 29.712 30.300 -0.012 0.000 0.844 89 R HN 0.695 nan 8.270 nan 0.000 0.478 90 G N 0.675 109.467 108.800 -0.015 0.000 2.142 90 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.225 90 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.225 90 G C 0.547 175.445 174.900 -0.004 0.000 1.015 90 G CA 0.151 45.247 45.100 -0.008 0.000 0.716 90 G HN 0.343 nan 8.290 nan 0.000 0.508 91 E N -0.733 119.460 120.200 -0.011 0.000 2.072 91 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 91 E C 1.078 177.684 176.600 0.010 0.000 0.985 91 E CA 0.780 57.178 56.400 -0.003 0.000 0.801 91 E CB 0.201 29.893 29.700 -0.012 0.000 0.750 91 E HN 0.619 nan 8.360 nan 0.000 0.452 92 I N 3.220 123.790 120.570 0.001 0.000 2.395 92 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 92 I C -1.980 174.169 176.117 0.053 0.000 1.023 92 I CA -2.173 59.152 61.300 0.042 0.000 1.350 92 I CB 0.734 38.739 38.000 0.009 0.000 1.409 92 I HN -0.117 nan 8.210 nan 0.000 0.507 93 P HA 0.158 nan 4.420 nan 0.000 0.275 93 P C 0.731 178.070 177.300 0.065 0.000 1.228 93 P CA -0.124 63.009 63.100 0.054 0.000 0.786 93 P CB 0.972 32.699 31.700 0.045 0.000 0.927 94 G N 0.882 109.708 108.800 0.043 0.000 2.219 94 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.271 94 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.271 94 G C -0.069 174.864 174.900 0.055 0.000 0.991 94 G CA 0.436 45.560 45.100 0.041 0.000 0.685 94 G HN 0.588 nan 8.290 nan 0.000 0.531 95 L N 0.294 121.556 121.223 0.065 0.000 2.275 95 L HA 0.816 5.156 4.340 -0.000 0.000 0.288 95 L C 0.030 176.915 176.870 0.024 0.000 1.046 95 L CA -0.304 54.573 54.840 0.063 0.000 0.805 95 L CB 1.204 43.300 42.059 0.062 0.000 1.193 95 L HN 0.525 nan 8.230 nan 0.000 0.426 96 K N 2.767 123.184 120.400 0.028 0.000 2.578 96 K HA 0.495 4.815 4.320 -0.000 0.000 0.287 96 K C -1.409 175.212 176.600 0.035 0.000 1.010 96 K CA -0.945 55.354 56.287 0.021 0.000 0.889 96 K CB 0.900 33.415 32.500 0.025 0.000 1.514 96 K HN 0.148 nan 8.250 nan 0.000 0.424 97 K N 1.450 121.870 120.400 0.033 0.000 2.402 97 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 97 K C -0.026 176.629 176.600 0.092 0.000 1.082 97 K CA 0.304 56.621 56.287 0.050 0.000 1.080 97 K CB 0.057 32.576 32.500 0.033 0.000 0.899 97 K HN 0.693 nan 8.250 nan 0.000 0.469 98 A N 2.846 125.753 122.820 0.145 0.000 2.351 98 A HA 0.436 4.756 4.320 -0.000 0.000 0.257 98 A C 0.025 177.801 177.584 0.320 0.000 1.087 98 A CA -0.304 51.890 52.037 0.261 0.000 0.798 98 A CB 0.293 19.508 19.000 0.358 0.000 1.033 98 A HN 0.768 nan 8.150 nan 0.000 0.488 99 S N 0.111 116.078 115.700 0.445 0.000 2.584 99 S HA 0.673 5.143 4.470 -0.000 0.000 0.280 99 S C -0.942 173.928 174.600 0.450 0.000 1.162 99 S CA -0.342 58.025 58.200 0.279 0.000 0.951 99 S CB -0.093 63.170 63.200 0.105 0.000 1.108 99 S HN 2.011 nan 8.310 nan 0.000 0.464 100 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 0.002 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