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 3i1q_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 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 K N -0.085 120.324 120.400 0.014 0.000 5.898 2 K HA -0.212 4.108 4.320 -0.000 0.000 0.595 2 K C 0.801 177.406 176.600 0.009 0.000 1.356 2 K CA 0.763 57.056 56.287 0.010 0.000 1.535 2 K CB -0.880 31.626 32.500 0.010 0.000 1.834 2 K HN 0.432 nan 8.250 nan 0.000 0.372 3 Q N 0.973 120.778 119.800 0.009 0.000 2.129 3 Q HA -0.333 4.007 4.340 -0.000 0.000 0.218 3 Q C 1.727 177.730 176.000 0.006 0.000 1.040 3 Q CA 2.741 58.549 55.803 0.008 0.000 0.913 3 Q CB -0.560 28.182 28.738 0.008 0.000 1.030 3 Q HN 0.692 nan 8.270 nan 0.000 0.419 4 S N -1.252 114.451 115.700 0.004 0.000 2.414 4 S HA -0.266 4.204 4.470 -0.000 0.000 0.238 4 S C 1.632 176.232 174.600 -0.000 0.000 1.055 4 S CA 2.048 60.249 58.200 0.002 0.000 1.174 4 S CB -0.276 62.925 63.200 0.002 0.000 1.087 4 S HN 0.437 nan 8.310 nan 0.000 0.428 5 M N 0.735 120.335 119.600 -0.001 0.000 2.629 5 M HA -0.009 4.471 4.480 -0.000 0.000 0.257 5 M C 1.940 178.237 176.300 -0.005 0.000 1.071 5 M CA 1.116 56.413 55.300 -0.005 0.000 1.077 5 M CB -0.775 31.821 32.600 -0.006 0.000 1.423 5 M HN 0.425 nan 8.290 nan 0.000 0.508 6 K N 0.256 120.656 120.400 0.000 0.000 2.168 6 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 6 K C 1.938 178.539 176.600 0.003 0.000 1.049 6 K CA 0.867 57.156 56.287 0.003 0.000 0.974 6 K CB 0.097 32.603 32.500 0.010 0.000 0.792 6 K HN 0.128 nan 8.250 nan 0.000 0.463 7 A N 1.396 124.218 122.820 0.003 0.000 2.070 7 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 7 A C 1.958 179.542 177.584 -0.000 0.000 1.159 7 A CA 1.102 53.142 52.037 0.003 0.000 0.656 7 A CB -0.409 18.593 19.000 0.004 0.000 0.800 7 A HN 0.278 nan 8.150 nan 0.000 0.453 8 R N -0.891 119.606 120.500 -0.005 0.000 2.073 8 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 8 R C 2.190 178.480 176.300 -0.016 0.000 1.134 8 R CA 1.576 57.669 56.100 -0.011 0.000 0.952 8 R CB -0.231 30.060 30.300 -0.015 0.000 0.850 8 R HN 0.567 nan 8.270 nan 0.000 0.433 9 E N 0.341 120.530 120.200 -0.017 0.000 2.153 9 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 9 E C 1.787 178.377 176.600 -0.016 0.000 0.988 9 E CA 0.939 57.324 56.400 -0.024 0.000 0.811 9 E CB 0.096 29.782 29.700 -0.023 0.000 0.746 9 E HN 0.076 nan 8.360 nan 0.000 0.466 10 V N 0.851 120.762 119.914 -0.005 0.000 2.358 10 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 10 V C 2.429 178.525 176.094 0.003 0.000 1.047 10 V CA 2.073 64.374 62.300 0.002 0.000 1.035 10 V CB -0.594 31.233 31.823 0.007 0.000 0.658 10 V HN 0.272 nan 8.190 nan 0.000 0.452 11 K N 0.332 120.733 120.400 0.002 0.000 2.057 11 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 11 K C 2.403 179.006 176.600 0.004 0.000 1.049 11 K CA 1.395 57.687 56.287 0.008 0.000 0.931 11 K CB -0.127 32.377 32.500 0.006 0.000 0.714 11 K HN 0.345 nan 8.250 nan 0.000 0.440 12 R N 0.229 120.721 120.500 -0.013 0.000 2.120 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 12 R C 2.303 178.587 176.300 -0.026 0.000 1.123 12 R CA 1.098 57.180 56.100 -0.030 0.000 0.975 12 R CB -0.249 30.021 30.300 -0.050 0.000 0.866 12 R HN 0.099 nan 8.270 nan 0.000 0.446 13 V N 0.849 120.753 119.914 -0.017 0.000 2.323 13 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 13 V C 2.407 178.508 176.094 0.012 0.000 1.041 13 V CA 1.865 64.159 62.300 -0.009 0.000 1.025 13 V CB -0.420 31.399 31.823 -0.007 0.000 0.656 13 V HN 0.370 nan 8.190 nan 0.000 0.451 14 A N -0.550 122.282 122.820 0.020 0.000 1.902 14 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 14 A C 2.178 179.797 177.584 0.059 0.000 1.181 14 A CA 1.779 53.836 52.037 0.034 0.000 0.623 14 A CB -0.527 18.492 19.000 0.032 0.000 0.818 14 A HN 0.505 nan 8.150 nan 0.000 0.443 15 L N -0.938 120.325 121.223 0.067 0.000 2.093 15 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 15 L C 2.861 179.819 176.870 0.147 0.000 1.085 15 L CA 0.891 55.805 54.840 0.124 0.000 0.755 15 L CB -0.461 41.653 42.059 0.091 0.000 0.904 15 L HN 0.440 nan 8.230 nan 0.000 0.435 16 A N 0.360 123.223 122.820 0.072 0.000 2.248 16 A HA -0.184 4.136 4.320 -0.000 0.000 0.210 16 A C 1.399 179.067 177.584 0.140 0.000 1.174 16 A CA 1.741 53.819 52.037 0.068 0.000 0.750 16 A CB -0.552 18.433 19.000 -0.025 0.000 0.780 16 A HN 0.674 nan 8.150 nan 0.000 0.478 17 D N -2.030 118.444 120.400 0.123 0.000 2.473 17 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 17 D C 1.517 177.869 176.300 0.087 0.000 1.106 17 D CA 0.287 54.348 54.000 0.102 0.000 0.854 17 D CB -0.164 40.671 40.800 0.059 0.000 1.192 17 D HN 0.305 nan 8.370 nan 0.000 0.503 18 K N 0.076 120.532 120.400 0.093 0.000 1.973 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 18 K C 1.576 178.166 176.600 -0.017 0.000 1.047 18 K CA 1.392 57.688 56.287 0.014 0.000 0.937 18 K CB -0.465 32.045 32.500 0.017 0.000 0.721 18 K HN 0.141 nan 8.250 nan 0.000 0.440 19 Y N 0.026 120.384 120.300 0.095 0.000 2.163 19 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 19 Y C 1.259 177.214 175.900 0.092 0.000 1.112 19 Y CA 0.488 58.648 58.100 0.099 0.000 1.104 19 Y CB -0.310 38.249 38.460 0.165 0.000 1.016 19 Y HN -0.139 nan 8.280 nan 0.000 0.497 20 F N -0.637 119.420 119.950 0.178 0.000 2.435 20 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 20 F C 1.353 177.186 175.800 0.055 0.000 1.220 20 F CA 0.184 58.239 58.000 0.092 0.000 1.241 20 F CB 0.283 39.321 39.000 0.063 0.000 1.234 20 F HN 0.190 nan 8.300 nan 0.000 0.569 21 A N -0.096 122.830 122.820 0.178 0.000 3.776 21 A HA -0.374 3.946 4.320 -0.000 0.000 0.269 21 A C 1.252 178.855 177.584 0.032 0.000 1.008 21 A CA 2.188 54.279 52.037 0.089 0.000 1.013 21 A CB -1.956 17.104 19.000 0.100 0.000 1.025 21 A HN 0.703 nan 8.150 nan 0.000 0.770 22 K N -1.268 119.142 120.400 0.016 0.000 3.862 22 K HA 0.597 4.917 4.320 -0.000 0.000 0.243 22 K C 1.445 178.008 176.600 -0.062 0.000 1.020 22 K CA 0.218 56.492 56.287 -0.021 0.000 1.799 22 K CB -0.232 32.253 32.500 -0.024 0.000 2.987 22 K HN 0.133 nan 8.250 nan 0.000 0.818 23 R N 0.217 120.679 120.500 -0.064 0.000 2.316 23 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 23 R C 1.515 177.729 176.300 -0.143 0.000 1.137 23 R CA 1.091 57.148 56.100 -0.072 0.000 1.012 23 R CB -0.485 29.795 30.300 -0.033 0.000 0.859 23 R HN 0.452 nan 8.270 nan 0.000 0.474 24 A N 1.414 124.073 122.820 -0.269 0.000 2.235 24 A HA -0.112 4.208 4.320 -0.000 0.000 0.208 24 A C 1.812 179.190 177.584 -0.342 0.000 1.172 24 A CA 0.701 52.394 52.037 -0.573 0.000 0.786 24 A CB -0.299 17.810 19.000 -1.486 0.000 0.804 24 A HN 0.539 nan 8.150 nan 0.000 0.479 25 E N -0.280 119.817 120.200 -0.172 0.000 2.107 25 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 25 E C -0.097 176.461 176.600 -0.069 0.000 0.982 25 E CA 0.349 56.696 56.400 -0.088 0.000 0.809 25 E CB -0.457 29.214 29.700 -0.048 0.000 0.756 25 E HN 0.408 nan 8.360 nan 0.000 0.459 26 L N 2.152 123.332 121.223 -0.072 0.000 2.400 26 L HA 0.078 4.418 4.340 -0.000 0.000 0.262 26 L C 0.341 177.186 176.870 -0.040 0.000 1.309 26 L CA 0.680 55.497 54.840 -0.039 0.000 1.186 26 L CB -0.073 41.969 42.059 -0.028 0.000 1.375 26 L HN 0.308 nan 8.230 nan 0.000 0.433 27 K N -0.876 119.506 120.400 -0.030 0.000 2.350 27 K HA 0.272 4.592 4.320 -0.000 0.000 0.160 27 K C 1.069 177.670 176.600 0.001 0.000 1.946 27 K CA 0.420 56.696 56.287 -0.019 0.000 1.138 27 K CB -0.364 32.102 32.500 -0.057 0.000 1.916 27 K HN 0.013 nan 8.250 nan 0.000 0.522 28 A N 1.962 124.782 122.820 -0.000 0.000 1.838 28 A HA 0.229 4.549 4.320 -0.000 0.000 0.215 28 A C 2.079 179.677 177.584 0.022 0.000 1.273 28 A CA 1.462 53.506 52.037 0.012 0.000 0.602 28 A CB -0.850 18.157 19.000 0.010 0.000 0.934 28 A HN 0.197 nan 8.150 nan 0.000 0.461 29 I N -0.380 120.206 120.570 0.027 0.000 2.208 29 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 29 I C 2.246 178.406 176.117 0.072 0.000 1.097 29 I CA 1.309 62.636 61.300 0.045 0.000 1.363 29 I CB -0.383 37.643 38.000 0.042 0.000 1.051 29 I HN 0.265 nan 8.210 nan 0.000 0.413 30 I N 0.354 120.966 120.570 0.070 0.000 2.315 30 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 30 I C 1.685 177.856 176.117 0.091 0.000 1.125 30 I CA 1.619 62.985 61.300 0.110 0.000 1.392 30 I CB -0.342 37.703 38.000 0.075 0.000 1.065 30 I HN 0.063 nan 8.210 nan 0.000 0.424 31 S N -1.161 114.562 115.700 0.039 0.000 2.843 31 S HA 0.257 4.727 4.470 -0.000 0.000 0.249 31 S C -0.172 174.422 174.600 -0.009 0.000 1.047 31 S CA -0.519 57.681 58.200 0.001 0.000 1.042 31 S CB 0.368 63.568 63.200 -0.001 0.000 0.936 31 S HN 0.326 nan 8.310 nan 0.000 0.531 32 D N 0.054 120.458 120.400 0.006 0.000 2.531 32 D HA 0.354 4.994 4.640 -0.000 0.000 0.244 32 D C -0.213 176.091 176.300 0.006 0.000 1.090 32 D CA -0.723 53.278 54.000 0.001 0.000 0.989 32 D CB 1.515 42.321 40.800 0.011 0.000 1.433 32 D HN -0.130 nan 8.370 nan 0.000 0.492 33 V N 3.231 123.145 119.914 0.001 0.000 2.954 33 V HA -0.038 4.082 4.120 -0.000 0.000 0.254 33 V C 0.386 176.500 176.094 0.032 0.000 0.947 33 V CA 1.037 63.340 62.300 0.005 0.000 1.154 33 V CB -1.185 30.641 31.823 0.006 0.000 0.870 33 V HN 0.483 nan 8.190 nan 0.000 0.470 34 N N 2.248 120.978 118.700 0.050 0.000 2.381 34 N HA 0.425 5.165 4.740 -0.000 0.000 0.257 34 N C 0.016 175.645 175.510 0.199 0.000 1.409 34 N CA 0.448 53.572 53.050 0.123 0.000 0.836 34 N CB 1.670 40.258 38.487 0.168 0.000 1.384 34 N HN 0.688 nan 8.380 nan 0.000 0.490 41 W N 2.341 123.639 121.300 -0.003 0.000 2.318 41 W HA 0.377 5.037 4.660 -0.000 0.000 0.362 41 W C 0.409 176.926 176.519 -0.003 0.000 0.978 41 W CA -0.753 56.590 57.345 -0.003 0.000 1.509 41 W CB 0.100 29.558 29.460 -0.004 0.000 1.437 41 W HN 0.605 nan 8.180 nan 0.000 0.361 42 N N 3.254 121.980 118.700 0.043 0.000 2.364 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.183 42 N C 1.789 177.322 175.510 0.038 0.000 1.022 42 N CA 1.762 54.809 53.050 -0.006 0.000 0.883 42 N CB -0.052 38.431 38.487 -0.006 0.000 0.965 42 N HN 0.523 nan 8.380 nan 0.000 0.438 43 A N 0.222 123.097 122.820 0.093 0.000 2.194 43 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 43 A C 2.260 179.894 177.584 0.082 0.000 1.162 43 A CA 1.563 53.650 52.037 0.084 0.000 0.674 43 A CB -1.090 17.968 19.000 0.097 0.000 0.789 43 A HN 0.333 nan 8.150 nan 0.000 0.470 44 V N -2.269 117.703 119.914 0.097 0.000 2.219 44 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 44 V C 2.113 178.230 176.094 0.039 0.000 1.053 44 V CA 2.062 64.412 62.300 0.084 0.000 1.009 44 V CB -1.061 30.792 31.823 0.051 0.000 0.636 44 V HN 0.415 nan 8.190 nan 0.000 0.445 45 L N -0.614 120.618 121.223 0.015 0.000 2.591 45 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 45 L C 2.065 178.943 176.870 0.014 0.000 1.133 45 L CA 1.119 55.965 54.840 0.011 0.000 0.880 45 L CB -0.881 41.178 42.059 -0.001 0.000 1.033 45 L HN 0.201 nan 8.230 nan 0.000 0.450 46 K N -0.472 119.940 120.400 0.020 0.000 2.186 46 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 46 K C 1.826 178.439 176.600 0.023 0.000 1.052 46 K CA 0.875 57.175 56.287 0.020 0.000 0.965 46 K CB -0.269 32.247 32.500 0.025 0.000 0.746 46 K HN 0.362 nan 8.250 nan 0.000 0.457 47 L N 1.417 122.656 121.223 0.028 0.000 2.456 47 L HA -0.071 4.268 4.340 -0.000 0.000 0.224 47 L C 0.774 177.656 176.870 0.020 0.000 1.148 47 L CA 0.627 55.483 54.840 0.026 0.000 0.825 47 L CB 0.046 42.123 42.059 0.030 0.000 0.937 47 L HN -0.034 nan 8.230 nan 0.000 0.450 48 Q N 1.026 120.837 119.800 0.018 0.000 2.837 48 Q HA 0.103 4.443 4.340 -0.000 0.000 0.235 48 Q C -0.351 175.660 176.000 0.018 0.000 1.348 48 Q CA 0.398 56.214 55.803 0.022 0.000 0.990 48 Q CB -0.498 28.258 28.738 0.030 0.000 1.570 48 Q HN 0.367 nan 8.270 nan 0.000 0.575 49 T N -0.187 114.371 114.554 0.007 0.000 4.130 49 T HA 0.334 4.684 4.350 -0.000 0.000 0.262 49 T C 0.031 174.708 174.700 -0.039 0.000 0.951 49 T CA -0.517 61.578 62.100 -0.008 0.000 1.180 49 T CB -0.537 68.330 68.868 -0.003 0.000 1.009 49 T HN 0.259 nan 8.240 nan 0.000 0.536 50 L N 0.871 122.051 121.223 -0.072 0.000 2.466 50 L HA 0.374 4.714 4.340 -0.000 0.000 0.257 50 L C -0.826 175.898 176.870 -0.244 0.000 1.189 50 L CA -2.122 52.585 54.840 -0.221 0.000 0.813 50 L CB -0.071 41.779 42.059 -0.349 0.000 1.118 50 L HN 0.016 nan 8.230 nan 0.000 0.471 51 P HA -0.283 nan 4.420 nan 0.000 0.240 51 P C 0.748 177.967 177.300 -0.135 0.000 0.765 51 P CA 1.646 64.616 63.100 -0.216 0.000 1.100 51 P CB 0.151 31.688 31.700 -0.271 0.000 0.753 52 R N -4.579 115.843 120.500 -0.130 0.000 1.950 52 R HA -0.012 4.328 4.340 -0.000 0.000 0.029 52 R C 0.593 176.831 176.300 -0.103 0.000 0.821 52 R CA 0.827 56.872 56.100 -0.093 0.000 3.453 52 R CB -1.360 28.900 30.300 -0.067 0.000 0.808 52 R HN -0.018 nan 8.270 nan 0.000 0.571 53 D N 0.943 121.291 120.400 -0.087 0.000 2.390 53 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 53 D C -0.172 176.069 176.300 -0.097 0.000 1.040 53 D CA 0.850 54.800 54.000 -0.083 0.000 0.923 53 D CB 0.189 40.960 40.800 -0.049 0.000 0.886 53 D HN 0.119 nan 8.370 nan 0.000 0.532 54 S N 0.349 115.980 115.700 -0.115 0.000 3.869 54 S HA 0.278 4.748 4.470 -0.000 0.000 0.241 54 S C -0.374 173.985 174.600 -0.401 0.000 1.363 54 S CA -0.339 57.807 58.200 -0.090 0.000 0.894 54 S CB -0.365 62.812 63.200 -0.038 0.000 1.519 54 S HN 0.012 nan 8.310 nan 0.000 0.470 55 S N 3.935 119.312 115.700 -0.539 0.000 2.596 55 S HA 0.362 4.832 4.470 -0.000 0.000 0.305 55 S C -2.392 171.925 174.600 -0.473 0.000 1.086 55 S CA -0.869 56.808 58.200 -0.871 0.000 0.909 55 S CB 1.253 64.095 63.200 -0.597 0.000 1.106 55 S HN 0.359 nan 8.310 nan 0.000 0.450 56 P HA -0.121 nan 4.420 nan 0.000 0.216 56 P C 1.427 178.623 177.300 -0.173 0.000 1.150 56 P CA 1.785 64.761 63.100 -0.207 0.000 0.837 56 P CB -0.304 31.318 31.700 -0.130 0.000 0.786 57 S N -0.929 114.659 115.700 -0.186 0.000 2.547 57 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 57 S C 1.951 176.471 174.600 -0.133 0.000 0.980 57 S CA 0.519 58.638 58.200 -0.135 0.000 0.941 57 S CB -0.725 62.407 63.200 -0.114 0.000 0.763 57 S HN 0.011 nan 8.310 nan 0.000 0.532 58 R N 0.456 120.860 120.500 -0.159 0.000 2.300 58 R HA 0.370 4.710 4.340 -0.000 0.000 0.199 58 R C 0.714 176.944 176.300 -0.117 0.000 0.920 58 R CA 0.088 56.108 56.100 -0.133 0.000 1.046 58 R CB -0.108 30.105 30.300 -0.144 0.000 0.984 58 R HN 0.406 nan 8.270 nan 0.000 0.493 59 Q N -0.990 118.736 119.800 -0.124 0.000 2.500 59 Q HA 0.133 4.473 4.340 -0.000 0.000 0.215 59 Q C 0.785 176.704 176.000 -0.134 0.000 1.062 59 Q CA 0.416 56.146 55.803 -0.121 0.000 0.996 59 Q CB 0.941 29.604 28.738 -0.125 0.000 1.239 59 Q HN -0.105 nan 8.270 nan 0.000 0.578 60 R N 0.166 120.572 120.500 -0.157 0.000 2.756 60 R HA 0.279 4.619 4.340 -0.000 0.000 0.170 60 R C -0.817 175.310 176.300 -0.288 0.000 0.800 60 R CA 0.634 56.624 56.100 -0.183 0.000 1.052 60 R CB 0.375 30.589 30.300 -0.144 0.000 1.437 60 R HN 0.854 nan 8.270 nan 0.000 0.607 61 N N 0.316 118.806 118.700 -0.351 0.000 3.066 61 N HA -0.105 4.635 4.740 -0.000 0.000 0.268 61 N C -1.519 173.731 175.510 -0.434 0.000 1.123 61 N CA 0.108 52.722 53.050 -0.726 0.000 0.662 61 N CB -0.127 37.627 38.487 -1.222 0.000 1.073 61 N HN 0.177 nan 8.380 nan 0.000 0.566 62 R N 0.814 121.274 120.500 -0.066 0.000 2.598 62 R HA 0.434 4.774 4.340 -0.000 0.000 0.279 62 R C 0.129 176.650 176.300 0.368 0.000 0.984 62 R CA -0.630 55.558 56.100 0.147 0.000 0.999 62 R CB 1.555 31.891 30.300 0.060 0.000 1.114 62 R HN 0.403 nan 8.270 nan 0.000 0.493 63 C N 3.450 122.919 119.300 0.283 0.000 2.551 63 C HA -0.004 4.456 4.460 -0.000 0.000 0.400 63 C C 2.055 177.120 174.990 0.126 0.000 1.460 63 C CA -0.021 59.100 59.018 0.170 0.000 1.447 63 C CB -0.900 26.895 27.740 0.093 0.000 2.401 63 C HN 0.841 nan 8.230 nan 0.000 0.623 64 R N 2.744 123.319 120.500 0.125 0.000 2.174 64 R HA -0.182 4.158 4.340 -0.000 0.000 0.253 64 R C 2.161 178.497 176.300 0.060 0.000 1.165 64 R CA 2.330 58.489 56.100 0.099 0.000 0.984 64 R CB -0.127 30.222 30.300 0.081 0.000 0.873 64 R HN 0.914 nan 8.270 nan 0.000 0.456 65 Q N -2.561 117.265 119.800 0.043 0.000 2.394 65 Q HA 0.056 4.396 4.340 -0.000 0.000 0.218 65 Q C 1.452 177.469 176.000 0.029 0.000 0.907 65 Q CA 1.365 57.185 55.803 0.029 0.000 0.919 65 Q CB 0.873 29.620 28.738 0.015 0.000 1.051 65 Q HN 0.543 nan 8.270 nan 0.000 0.538 66 T N -4.733 109.842 114.554 0.035 0.000 3.056 66 T HA 0.321 4.671 4.350 -0.000 0.000 0.243 66 T C 1.355 176.080 174.700 0.042 0.000 0.995 66 T CA 0.640 62.760 62.100 0.034 0.000 1.091 66 T CB 0.805 69.692 68.868 0.031 0.000 0.990 66 T HN 0.291 nan 8.240 nan 0.000 0.464 67 G N 1.602 110.437 108.800 0.058 0.000 2.143 67 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.175 67 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.175 67 G C 0.039 174.977 174.900 0.063 0.000 1.004 67 G CA -0.196 44.939 45.100 0.060 0.000 0.671 67 G HN 0.691 nan 8.290 nan 0.000 0.512 68 R N 1.490 122.038 120.500 0.079 0.000 2.402 68 R HA 0.267 4.607 4.340 -0.000 0.000 0.331 68 R C -1.214 175.145 176.300 0.098 0.000 1.040 68 R CA -0.889 55.263 56.100 0.087 0.000 0.980 68 R CB 0.435 30.792 30.300 0.094 0.000 0.967 68 R HN 0.102 nan 8.270 nan 0.000 0.440 69 P HA -0.039 nan 4.420 nan 0.000 0.263 69 P C -0.878 176.314 177.300 -0.180 0.000 1.386 69 P CA 0.651 63.710 63.100 -0.068 0.000 0.797 69 P CB 0.223 31.845 31.700 -0.129 0.000 1.381 70 H N -0.707 118.413 119.070 0.083 0.000 2.894 70 H HA 0.371 4.927 4.556 -0.000 0.000 0.367 70 H C 1.097 176.486 175.328 0.102 0.000 1.144 70 H CA 0.239 56.335 56.048 0.079 0.000 1.180 70 H CB 2.163 31.955 29.762 0.050 0.000 1.758 70 H HN 0.089 nan 8.280 nan 0.000 0.541 71 G N 2.649 111.613 108.800 0.272 0.000 2.198 71 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 71 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 71 G C 0.187 175.197 174.900 0.183 0.000 1.042 71 G CA 0.332 45.543 45.100 0.185 0.000 0.791 71 G HN 0.488 nan 8.290 nan 0.000 0.502 72 F N -0.353 119.641 119.950 0.074 0.000 2.532 72 F HA 0.601 5.128 4.527 -0.000 0.000 0.323 72 F C 0.793 176.643 175.800 0.083 0.000 1.234 72 F CA 0.208 58.246 58.000 0.064 0.000 1.323 72 F CB 0.391 39.413 39.000 0.036 0.000 1.183 72 F HN 0.075 nan 8.300 nan 0.000 0.589 73 L N 5.331 126.264 121.223 -0.484 0.000 2.611 73 L HA 0.256 4.596 4.340 -0.000 0.000 0.263 73 L C 0.694 177.422 176.870 -0.237 0.000 0.969 73 L CA -0.875 53.886 54.840 -0.133 0.000 0.894 73 L CB 1.754 43.854 42.059 0.068 0.000 1.229 73 L HN 0.688 nan 8.230 nan 0.000 0.416 74 R N 1.008 121.562 120.500 0.090 0.000 2.113 74 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 74 R C 1.708 177.937 176.300 -0.119 0.000 1.142 74 R CA 1.532 57.709 56.100 0.128 0.000 0.953 74 R CB -0.124 30.245 30.300 0.115 0.000 0.860 74 R HN 0.408 nan 8.270 nan 0.000 0.438 75 K N 0.363 120.571 120.400 -0.319 0.000 2.160 75 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 75 K C 1.292 177.388 176.600 -0.840 0.000 1.047 75 K CA 1.607 57.468 56.287 -0.710 0.000 0.930 75 K CB -0.112 31.683 32.500 -1.175 0.000 0.720 75 K HN 0.229 nan 8.250 nan 0.000 0.450 76 F N -1.886 117.997 119.950 -0.113 0.000 2.746 76 F HA 0.350 4.877 4.527 -0.000 0.000 0.320 76 F C 1.026 176.712 175.800 -0.191 0.000 1.097 76 F CA -0.211 57.713 58.000 -0.126 0.000 1.195 76 F CB 0.399 39.326 39.000 -0.122 0.000 1.056 76 F HN 0.034 nan 8.300 nan 0.000 0.562 77 G N 2.460 111.144 108.800 -0.193 0.000 2.395 77 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.300 77 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.300 77 G C -0.395 174.269 174.900 -0.393 0.000 0.998 77 G CA 0.588 45.491 45.100 -0.329 0.000 1.046 77 G HN 0.376 nan 8.290 nan 0.000 0.513 78 L N -1.466 119.421 121.223 -0.561 0.000 2.510 78 L HA 0.652 4.992 4.340 -0.000 0.000 0.252 78 L C 0.167 176.864 176.870 -0.287 0.000 1.091 78 L CA -1.115 53.551 54.840 -0.290 0.000 0.888 78 L CB 1.849 43.839 42.059 -0.116 0.000 1.507 78 L HN 0.109 nan 8.230 nan 0.000 0.407 79 S N -0.695 114.945 115.700 -0.101 0.000 2.525 79 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 79 S C 0.707 175.286 174.600 -0.034 0.000 1.152 79 S CA -0.759 57.425 58.200 -0.027 0.000 1.072 79 S CB 1.811 65.036 63.200 0.041 0.000 1.027 79 S HN 0.678 nan 8.310 nan 0.000 0.500 80 R N 2.288 122.781 120.500 -0.012 0.000 2.189 80 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 80 R C 1.468 177.741 176.300 -0.044 0.000 1.134 80 R CA 2.131 58.215 56.100 -0.026 0.000 0.954 80 R CB -1.284 29.017 30.300 0.002 0.000 0.890 80 R HN 0.623 nan 8.270 nan 0.000 0.443 81 I N 1.207 121.762 120.570 -0.024 0.000 2.044 81 I HA -0.310 3.860 4.170 -0.000 0.000 0.234 81 I C 2.564 178.653 176.117 -0.046 0.000 1.031 81 I CA 1.675 62.959 61.300 -0.027 0.000 1.305 81 I CB -0.476 37.519 38.000 -0.010 0.000 1.026 81 I HN 0.167 nan 8.210 nan 0.000 0.392 82 K N 0.656 121.031 120.400 -0.041 0.000 2.152 82 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 82 K C 2.002 178.549 176.600 -0.088 0.000 1.048 82 K CA 0.947 57.204 56.287 -0.050 0.000 0.933 82 K CB -0.632 31.848 32.500 -0.033 0.000 0.721 82 K HN 0.239 nan 8.250 nan 0.000 0.447 83 V N 1.460 121.301 119.914 -0.123 0.000 2.221 83 V HA -0.323 3.797 4.120 -0.000 0.000 0.244 83 V C 2.625 178.592 176.094 -0.213 0.000 1.043 83 V CA 2.287 64.452 62.300 -0.224 0.000 0.996 83 V CB -0.597 31.061 31.823 -0.275 0.000 0.636 83 V HN 0.401 nan 8.190 nan 0.000 0.454 84 R N 0.103 120.501 120.500 -0.170 0.000 2.196 84 R HA -0.304 4.036 4.340 -0.000 0.000 0.244 84 R C 2.186 178.427 176.300 -0.099 0.000 1.121 84 R CA 2.671 58.696 56.100 -0.124 0.000 0.930 84 R CB -0.586 29.666 30.300 -0.080 0.000 0.890 84 R HN 0.588 nan 8.270 nan 0.000 0.435 85 E N 0.051 120.205 120.200 -0.078 0.000 2.097 85 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 85 E C 1.925 178.489 176.600 -0.060 0.000 1.000 85 E CA 1.658 58.024 56.400 -0.057 0.000 0.804 85 E CB -0.439 29.236 29.700 -0.042 0.000 0.740 85 E HN 0.618 nan 8.360 nan 0.000 0.454 86 A N 1.166 123.941 122.820 -0.076 0.000 1.970 86 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 86 A C 2.409 179.942 177.584 -0.085 0.000 1.170 86 A CA 1.521 53.516 52.037 -0.071 0.000 0.645 86 A CB -0.445 18.512 19.000 -0.071 0.000 0.816 86 A HN 0.249 nan 8.150 nan 0.000 0.447 87 A N -0.045 122.699 122.820 -0.126 0.000 1.883 87 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 87 A C 1.845 179.383 177.584 -0.077 0.000 1.186 87 A CA 1.864 53.822 52.037 -0.133 0.000 0.624 87 A CB -0.528 18.361 19.000 -0.185 0.000 0.822 87 A HN 0.432 nan 8.150 nan 0.000 0.444 88 M N -0.668 118.893 119.600 -0.065 0.000 2.704 88 M HA 0.116 4.596 4.480 -0.000 0.000 0.215 88 M C 0.633 176.914 176.300 -0.032 0.000 1.156 88 M CA 0.775 56.050 55.300 -0.043 0.000 1.002 88 M CB -0.839 31.738 32.600 -0.038 0.000 1.781 88 M HN 0.353 nan 8.290 nan 0.000 0.486 89 R N -0.768 119.713 120.500 -0.033 0.000 2.566 89 R HA 0.290 4.630 4.340 -0.000 0.000 0.388 89 R C 0.987 177.276 176.300 -0.018 0.000 0.989 89 R CA 0.258 56.345 56.100 -0.022 0.000 1.164 89 R CB 0.750 31.037 30.300 -0.021 0.000 1.459 89 R HN 0.495 nan 8.270 nan 0.000 0.553 90 G N 1.551 110.338 108.800 -0.021 0.000 2.168 90 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 90 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 90 G C 0.697 175.591 174.900 -0.010 0.000 0.977 90 G CA 0.522 45.615 45.100 -0.013 0.000 0.659 90 G HN 0.373 nan 8.290 nan 0.000 0.533 91 E N -0.451 119.738 120.200 -0.019 0.000 2.472 91 E HA 0.055 4.405 4.350 -0.000 0.000 0.200 91 E C 1.120 177.716 176.600 -0.007 0.000 1.046 91 E CA 0.633 57.025 56.400 -0.013 0.000 0.871 91 E CB 0.299 29.985 29.700 -0.022 0.000 0.806 91 E HN 0.684 nan 8.360 nan 0.000 0.533 92 I N 2.366 122.927 120.570 -0.016 0.000 2.411 92 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 92 I C -2.476 173.661 176.117 0.033 0.000 1.012 92 I CA -2.516 58.790 61.300 0.009 0.000 1.119 92 I CB 1.764 39.723 38.000 -0.067 0.000 1.261 92 I HN -0.357 nan 8.210 nan 0.000 0.448 93 P HA 0.046 nan 4.420 nan 0.000 0.260 93 P C 0.759 178.091 177.300 0.054 0.000 1.185 93 P CA 0.514 63.643 63.100 0.048 0.000 0.763 93 P CB 0.390 32.121 31.700 0.052 0.000 0.776 94 G N 2.369 111.191 108.800 0.037 0.000 2.323 94 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.292 94 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.292 94 G C -0.462 174.465 174.900 0.046 0.000 1.040 94 G CA -0.164 44.958 45.100 0.036 0.000 0.942 94 G HN 0.566 nan 8.290 nan 0.000 0.506 95 L N 0.067 121.312 121.223 0.037 0.000 2.376 95 L HA 0.924 5.264 4.340 -0.000 0.000 0.275 95 L C -0.520 176.357 176.870 0.012 0.000 0.987 95 L CA -1.092 53.768 54.840 0.033 0.000 0.828 95 L CB 1.683 43.755 42.059 0.021 0.000 1.249 95 L HN 0.434 nan 8.230 nan 0.000 0.409 96 K N 2.633 123.048 120.400 0.024 0.000 2.568 96 K HA 0.470 4.790 4.320 -0.000 0.000 0.273 96 K C -1.298 175.325 176.600 0.038 0.000 0.951 96 K CA -0.861 55.438 56.287 0.019 0.000 0.854 96 K CB 0.814 33.326 32.500 0.020 0.000 1.424 96 K HN 0.299 nan 8.250 nan 0.000 0.427 97 K N 1.439 121.856 120.400 0.028 0.000 2.405 97 K HA 0.181 4.501 4.320 -0.000 0.000 0.273 97 K C 0.025 176.668 176.600 0.072 0.000 1.116 97 K CA 0.440 56.753 56.287 0.042 0.000 1.155 97 K CB -0.056 32.453 32.500 0.016 0.000 0.858 97 K HN 0.675 nan 8.250 nan 0.000 0.477 98 A N 2.737 125.638 122.820 0.135 0.000 2.450 98 A HA 0.705 5.025 4.320 -0.000 0.000 0.281 98 A C -0.170 177.533 177.584 0.198 0.000 1.372 98 A CA -0.136 52.023 52.037 0.203 0.000 0.886 98 A CB 0.840 20.017 19.000 0.295 0.000 1.462 98 A HN 0.746 nan 8.150 nan 0.000 0.514 99 S N -2.911 112.979 115.700 0.316 0.000 2.680 99 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 99 S C -1.138 173.654 174.600 0.320 0.000 1.055 99 S CA -0.211 58.020 58.200 0.051 0.000 0.849 99 S CB -0.313 62.828 63.200 -0.098 0.000 1.068 99 S HN 2.049 nan 8.310 nan 0.000 0.453 100 W N 0.000 121.302 121.300 0.004 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 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535