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 2oqg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTVGTYAEL ASVFAALSDE TRWEILTELG RADQSASSLA TRLPVSRQAI DATA SEQUENCE AKHLNALQAC GLVESVKVGR EIRYRALGAE LNKTARTLER IGAEWDRRLA DATA SEQUENCE AIKQIAES 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.936 174.900 0.061 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 3 V N -0.371 119.602 119.914 0.098 0.000 2.626 3 V HA 0.244 4.364 4.120 -0.000 0.000 0.252 3 V C 2.506 178.686 176.094 0.143 0.000 1.067 3 V CA 2.164 64.541 62.300 0.128 0.000 1.081 3 V CB -1.665 30.209 31.823 0.086 0.000 0.686 3 V HN 1.214 nan 8.190 nan 0.000 0.468 4 G N 0.678 109.531 108.800 0.090 0.000 2.446 4 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 4 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 4 G C 1.558 176.484 174.900 0.044 0.000 1.168 4 G CA 1.652 46.786 45.100 0.056 0.000 0.771 4 G HN 0.494 nan 8.290 nan 0.000 0.551 5 T N -0.102 114.491 114.554 0.065 0.000 2.684 5 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 5 T C 1.983 176.708 174.700 0.041 0.000 1.036 5 T CA 1.482 63.612 62.100 0.050 0.000 1.148 5 T CB -0.376 68.543 68.868 0.086 0.000 0.863 5 T HN 0.400 nan 8.240 nan 0.000 0.436 6 Y N 1.973 122.295 120.300 0.038 0.000 2.181 6 Y HA 0.008 4.558 4.550 -0.000 0.000 0.288 6 Y C 2.491 178.366 175.900 -0.042 0.000 1.146 6 Y CA 0.940 59.075 58.100 0.059 0.000 1.164 6 Y CB -0.635 37.900 38.460 0.125 0.000 0.982 6 Y HN 0.169 nan 8.280 nan 0.000 0.515 7 A N 0.075 122.879 122.820 -0.027 0.000 1.969 7 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 7 A C 2.245 179.695 177.584 -0.223 0.000 1.169 7 A CA 1.666 53.631 52.037 -0.120 0.000 0.635 7 A CB -0.664 18.351 19.000 0.025 0.000 0.810 7 A HN 0.575 nan 8.150 nan 0.000 0.445 8 E N -0.036 120.048 120.200 -0.193 0.000 2.072 8 E HA -0.048 4.301 4.350 -0.000 0.000 0.190 8 E C 1.647 178.054 176.600 -0.322 0.000 0.982 8 E CA 0.863 57.144 56.400 -0.198 0.000 0.803 8 E CB -0.089 29.532 29.700 -0.133 0.000 0.755 8 E HN 0.641 nan 8.360 nan 0.000 0.453 9 L N -0.003 120.924 121.223 -0.493 0.000 2.567 9 L HA 0.151 4.490 4.340 -0.000 0.000 0.225 9 L C 2.359 178.552 176.870 -1.128 0.000 1.119 9 L CA 0.296 54.643 54.840 -0.820 0.000 0.871 9 L CB -0.128 41.270 42.059 -1.101 0.000 1.036 9 L HN 0.038 nan 8.230 nan 0.000 0.459 10 A N 0.945 123.216 122.820 -0.914 0.000 1.917 10 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 10 A C 2.558 179.921 177.584 -0.369 0.000 1.182 10 A CA 2.330 53.909 52.037 -0.764 0.000 0.633 10 A CB -0.595 17.917 19.000 -0.814 0.000 0.819 10 A HN 0.516 nan 8.150 nan 0.000 0.448 11 S N -0.710 114.805 115.700 -0.307 0.000 2.402 11 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 11 S C 1.738 176.252 174.600 -0.143 0.000 1.021 11 S CA 1.266 59.365 58.200 -0.168 0.000 0.974 11 S CB -0.787 62.331 63.200 -0.137 0.000 0.800 11 S HN 0.240 nan 8.310 nan 0.000 0.484 12 V N 1.280 121.063 119.914 -0.218 0.000 2.307 12 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 12 V C 2.351 178.462 176.094 0.029 0.000 1.045 12 V CA 1.682 63.901 62.300 -0.134 0.000 1.024 12 V CB -1.054 30.668 31.823 -0.168 0.000 0.651 12 V HN 0.393 nan 8.190 nan 0.000 0.449 13 F N 1.158 121.073 119.950 -0.058 0.000 2.095 13 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 13 F C 2.514 178.314 175.800 -0.000 0.000 1.104 13 F CA 1.116 59.111 58.000 -0.008 0.000 1.232 13 F CB -1.707 37.299 39.000 0.011 0.000 0.987 13 F HN 0.140 nan 8.300 nan 0.000 0.475 14 A N 0.090 123.016 122.820 0.176 0.000 1.902 14 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 14 A C 2.492 180.106 177.584 0.050 0.000 1.181 14 A CA 2.045 54.143 52.037 0.102 0.000 0.623 14 A CB -1.299 17.734 19.000 0.055 0.000 0.818 14 A HN 0.311 nan 8.150 nan 0.000 0.443 15 A N -0.411 122.408 122.820 -0.002 0.000 1.902 15 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 15 A C 1.951 179.450 177.584 -0.140 0.000 1.181 15 A CA 1.450 53.443 52.037 -0.072 0.000 0.623 15 A CB -0.508 18.423 19.000 -0.115 0.000 0.818 15 A HN 0.469 nan 8.150 nan 0.000 0.443 16 L N -0.123 121.042 121.223 -0.097 0.000 2.591 16 L HA 0.053 4.393 4.340 -0.000 0.000 0.228 16 L C 1.715 178.695 176.870 0.182 0.000 1.133 16 L CA 0.250 55.008 54.840 -0.137 0.000 0.880 16 L CB -0.026 42.066 42.059 0.054 0.000 1.033 16 L HN 0.238 nan 8.230 nan 0.000 0.450 17 S N -1.016 114.758 115.700 0.125 0.000 2.603 17 S HA -0.040 4.429 4.470 -0.000 0.000 0.220 17 S C 0.318 175.006 174.600 0.146 0.000 0.967 17 S CA 0.260 58.551 58.200 0.152 0.000 0.920 17 S CB -0.187 63.083 63.200 0.115 0.000 0.773 17 S HN 0.390 nan 8.310 nan 0.000 0.529 18 D N 0.387 120.861 120.400 0.124 0.000 2.492 18 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 18 D C 0.595 176.984 176.300 0.147 0.000 1.101 18 D CA -0.360 53.697 54.000 0.094 0.000 0.840 18 D CB 1.104 41.918 40.800 0.023 0.000 1.209 18 D HN -0.084 nan 8.370 nan 0.000 0.524 19 E N 1.133 121.426 120.200 0.155 0.000 2.153 19 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 19 E C 1.318 177.979 176.600 0.102 0.000 0.988 19 E CA 1.110 57.617 56.400 0.178 0.000 0.811 19 E CB 0.217 29.975 29.700 0.096 0.000 0.746 19 E HN 0.535 nan 8.360 nan 0.000 0.466 20 T N 0.720 115.270 114.554 -0.005 0.000 2.746 20 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 20 T C 1.768 176.337 174.700 -0.218 0.000 1.039 20 T CA 0.900 62.934 62.100 -0.111 0.000 1.142 20 T CB -0.096 68.666 68.868 -0.176 0.000 0.866 20 T HN 0.128 nan 8.240 nan 0.000 0.444 21 R N -0.379 119.941 120.500 -0.300 0.000 2.096 21 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 21 R C 2.273 178.435 176.300 -0.229 0.000 1.127 21 R CA 1.301 57.199 56.100 -0.337 0.000 0.968 21 R CB -0.299 29.793 30.300 -0.347 0.000 0.861 21 R HN 0.481 nan 8.270 nan 0.000 0.440 22 W N 1.387 122.634 121.300 -0.088 0.000 2.363 22 W HA -0.131 4.529 4.660 -0.000 0.000 0.296 22 W C 2.125 178.614 176.519 -0.051 0.000 1.212 22 W CA 0.877 58.190 57.345 -0.052 0.000 1.260 22 W CB -0.036 29.402 29.460 -0.035 0.000 1.131 22 W HN 0.170 nan 8.180 nan 0.000 0.530 23 E N 0.247 120.542 120.200 0.158 0.000 2.051 23 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 23 E C 1.968 178.590 176.600 0.037 0.000 0.991 23 E CA 1.700 58.148 56.400 0.081 0.000 0.799 23 E CB -0.545 29.177 29.700 0.036 0.000 0.748 23 E HN 0.319 nan 8.360 nan 0.000 0.449 24 I N 1.090 121.645 120.570 -0.026 0.000 2.163 24 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 24 I C 2.440 178.542 176.117 -0.024 0.000 1.085 24 I CA 1.077 62.350 61.300 -0.046 0.000 1.347 24 I CB -0.261 37.675 38.000 -0.107 0.000 1.044 24 I HN 0.118 nan 8.210 nan 0.000 0.408 25 L N -0.038 121.160 121.223 -0.041 0.000 2.042 25 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 25 L C 2.646 179.548 176.870 0.054 0.000 1.076 25 L CA 1.635 56.459 54.840 -0.027 0.000 0.749 25 L CB -0.852 41.138 42.059 -0.115 0.000 0.893 25 L HN 0.275 nan 8.230 nan 0.000 0.432 26 T N -1.172 113.446 114.554 0.107 0.000 2.746 26 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 26 T C 1.800 176.538 174.700 0.065 0.000 1.039 26 T CA 1.056 63.221 62.100 0.108 0.000 1.142 26 T CB -0.114 68.826 68.868 0.120 0.000 0.866 26 T HN 0.259 nan 8.240 nan 0.000 0.444 27 E N 1.194 121.423 120.200 0.049 0.000 2.058 27 E HA -0.053 4.296 4.350 -0.000 0.000 0.194 27 E C 2.225 178.849 176.600 0.041 0.000 0.997 27 E CA 0.974 57.397 56.400 0.039 0.000 0.801 27 E CB -0.438 29.280 29.700 0.030 0.000 0.746 27 E HN 0.471 nan 8.360 nan 0.000 0.450 28 L N -0.282 120.965 121.223 0.040 0.000 2.376 28 L HA 0.007 4.346 4.340 -0.000 0.000 0.219 28 L C 2.223 179.120 176.870 0.044 0.000 1.133 28 L CA 0.759 55.628 54.840 0.048 0.000 0.816 28 L CB -0.343 41.747 42.059 0.051 0.000 0.933 28 L HN 0.125 nan 8.230 nan 0.000 0.449 29 G N -0.362 108.465 108.800 0.044 0.000 2.623 29 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.214 29 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.214 29 G C 1.774 176.697 174.900 0.039 0.000 1.138 29 G CA -0.089 45.038 45.100 0.044 0.000 0.794 29 G HN 0.269 nan 8.290 nan 0.000 0.535 30 R N -0.254 120.268 120.500 0.038 0.000 2.156 30 R HA 0.487 4.826 4.340 -0.000 0.000 0.207 30 R C 0.461 176.777 176.300 0.027 0.000 1.040 30 R CA 0.799 56.918 56.100 0.031 0.000 1.013 30 R CB 0.381 30.699 30.300 0.030 0.000 0.931 30 R HN 0.271 nan 8.270 nan 0.000 0.465 31 A N 1.101 123.939 122.820 0.030 0.000 2.577 31 A HA 0.286 4.606 4.320 -0.000 0.000 0.297 31 A C -1.770 175.834 177.584 0.034 0.000 1.060 31 A CA -0.989 51.064 52.037 0.027 0.000 0.697 31 A CB 1.222 20.236 19.000 0.024 0.000 1.281 31 A HN -0.033 nan 8.150 nan 0.000 0.402 32 D N 1.944 122.361 120.400 0.028 0.000 2.493 32 D HA 0.357 4.997 4.640 -0.000 0.000 0.240 32 D C 0.093 176.419 176.300 0.043 0.000 1.142 32 D CA 1.193 55.213 54.000 0.033 0.000 0.872 32 D CB 0.546 41.350 40.800 0.007 0.000 1.173 32 D HN 0.493 nan 8.370 nan 0.000 0.467 33 Q N 0.366 120.213 119.800 0.079 0.000 2.421 33 Q HA 0.424 4.764 4.340 -0.000 0.000 0.280 33 Q C -0.407 175.686 176.000 0.155 0.000 1.085 33 Q CA -0.943 54.914 55.803 0.089 0.000 0.807 33 Q CB 1.995 30.780 28.738 0.078 0.000 1.405 33 Q HN 0.510 nan 8.270 nan 0.000 0.419 34 S N -0.108 115.667 115.700 0.126 0.000 2.645 34 S HA 0.471 4.941 4.470 -0.000 0.000 0.266 34 S C 0.968 175.684 174.600 0.193 0.000 1.258 34 S CA -0.024 58.284 58.200 0.180 0.000 0.990 34 S CB 1.212 64.471 63.200 0.098 0.000 0.967 34 S HN 0.777 nan 8.310 nan 0.000 0.556 35 A N 1.202 124.157 122.820 0.225 0.000 1.902 35 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 35 A C 2.442 180.060 177.584 0.057 0.000 1.181 35 A CA 2.004 54.094 52.037 0.088 0.000 0.623 35 A CB -1.589 17.454 19.000 0.071 0.000 0.818 35 A HN 0.936 nan 8.150 nan 0.000 0.443 36 S N -0.288 115.452 115.700 0.066 0.000 2.353 36 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 36 S C 2.244 176.867 174.600 0.038 0.000 1.035 36 S CA 2.033 60.258 58.200 0.043 0.000 1.025 36 S CB -0.450 62.774 63.200 0.040 0.000 0.902 36 S HN 0.591 nan 8.310 nan 0.000 0.440 37 S N 1.419 117.146 115.700 0.046 0.000 2.400 37 S HA 0.007 4.477 4.470 -0.000 0.000 0.232 37 S C 1.762 176.383 174.600 0.034 0.000 1.025 37 S CA 1.259 59.482 58.200 0.039 0.000 0.993 37 S CB -0.463 62.763 63.200 0.044 0.000 0.808 37 S HN 0.449 nan 8.310 nan 0.000 0.478 38 L N 1.013 122.257 121.223 0.036 0.000 2.056 38 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 38 L C 2.800 179.681 176.870 0.018 0.000 1.078 38 L CA 1.188 56.041 54.840 0.022 0.000 0.749 38 L CB -0.686 41.377 42.059 0.007 0.000 0.901 38 L HN 0.323 nan 8.230 nan 0.000 0.433 39 A N -0.660 122.172 122.820 0.019 0.000 1.972 39 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 39 A C 2.327 179.922 177.584 0.018 0.000 1.169 39 A CA 2.296 54.344 52.037 0.018 0.000 0.635 39 A CB -0.831 18.179 19.000 0.017 0.000 0.810 39 A HN 0.388 nan 8.150 nan 0.000 0.446 40 T N -1.219 113.346 114.554 0.019 0.000 2.951 40 T HA -0.051 4.298 4.350 -0.000 0.000 0.268 40 T C 2.011 176.721 174.700 0.016 0.000 1.073 40 T CA 1.548 63.659 62.100 0.017 0.000 1.134 40 T CB -0.096 68.782 68.868 0.018 0.000 0.884 40 T HN 0.606 nan 8.240 nan 0.000 0.479 41 R N -0.049 120.461 120.500 0.018 0.000 2.112 41 R HA 0.234 4.573 4.340 -0.000 0.000 0.216 41 R C 0.227 176.537 176.300 0.016 0.000 1.080 41 R CA 0.655 56.766 56.100 0.017 0.000 0.996 41 R CB 0.020 30.331 30.300 0.018 0.000 0.902 41 R HN 0.257 nan 8.270 nan 0.000 0.449 42 L N 1.832 123.065 121.223 0.016 0.000 2.334 42 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 42 L C -2.022 174.859 176.870 0.019 0.000 1.013 42 L CA -2.561 52.289 54.840 0.016 0.000 0.816 42 L CB 2.163 44.231 42.059 0.014 0.000 1.278 42 L HN 0.043 nan 8.230 nan 0.000 0.431 43 P HA 0.153 nan 4.420 nan 0.000 0.220 43 P C -0.940 176.377 177.300 0.028 0.000 1.806 43 P CA 0.025 63.137 63.100 0.021 0.000 0.976 43 P CB 0.129 31.840 31.700 0.019 0.000 1.952 44 V N 0.539 120.472 119.914 0.032 0.000 2.686 44 V HA 0.276 4.395 4.120 -0.000 0.000 0.306 44 V C 0.649 176.763 176.094 0.033 0.000 1.065 44 V CA -0.819 61.508 62.300 0.046 0.000 0.894 44 V CB 2.087 33.953 31.823 0.071 0.000 1.004 44 V HN 0.369 nan 8.190 nan 0.000 0.424 45 S N 3.734 119.449 115.700 0.024 0.000 2.584 45 S HA 0.235 4.704 4.470 -0.000 0.000 0.270 45 S C 1.043 175.646 174.600 0.006 0.000 1.346 45 S CA -0.080 58.127 58.200 0.011 0.000 1.018 45 S CB 1.114 64.314 63.200 0.001 0.000 0.899 45 S HN 0.671 nan 8.310 nan 0.000 0.542 46 R N 1.196 121.697 120.500 0.002 0.000 2.091 46 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 46 R C 2.426 178.717 176.300 -0.016 0.000 1.136 46 R CA 2.156 58.255 56.100 -0.002 0.000 0.959 46 R CB -1.028 29.274 30.300 0.003 0.000 0.856 46 R HN 0.904 nan 8.270 nan 0.000 0.437 47 Q N -1.240 118.547 119.800 -0.022 0.000 2.123 47 Q HA 0.003 4.342 4.340 -0.000 0.000 0.199 47 Q C 2.010 177.968 176.000 -0.070 0.000 0.966 47 Q CA 1.393 57.172 55.803 -0.039 0.000 0.845 47 Q CB -0.094 28.624 28.738 -0.034 0.000 0.907 47 Q HN 0.406 nan 8.270 nan 0.000 0.439 48 A N 0.979 123.757 122.820 -0.070 0.000 1.930 48 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 48 A C 2.031 179.538 177.584 -0.127 0.000 1.175 48 A CA 0.854 52.808 52.037 -0.139 0.000 0.627 48 A CB -0.513 18.440 19.000 -0.079 0.000 0.815 48 A HN 0.263 nan 8.150 nan 0.000 0.443 49 I N -0.115 120.451 120.570 -0.008 0.000 2.163 49 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 49 I C 2.999 179.083 176.117 -0.055 0.000 1.085 49 I CA 1.087 62.403 61.300 0.027 0.000 1.347 49 I CB -0.351 37.650 38.000 0.001 0.000 1.044 49 I HN 0.370 nan 8.210 nan 0.000 0.408 50 A N 0.759 123.532 122.820 -0.080 0.000 1.917 50 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 50 A C 2.326 179.846 177.584 -0.106 0.000 1.182 50 A CA 1.894 53.873 52.037 -0.097 0.000 0.633 50 A CB -0.508 18.456 19.000 -0.059 0.000 0.819 50 A HN 0.346 nan 8.150 nan 0.000 0.448 51 K N -1.482 118.838 120.400 -0.133 0.000 2.025 51 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 51 K C 2.090 178.604 176.600 -0.145 0.000 1.049 51 K CA 1.373 57.564 56.287 -0.159 0.000 0.933 51 K CB -0.353 32.009 32.500 -0.230 0.000 0.714 51 K HN 0.581 nan 8.250 nan 0.000 0.438 52 H N 1.000 120.019 119.070 -0.086 0.000 2.319 52 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 52 H C 2.235 177.484 175.328 -0.132 0.000 1.092 52 H CA 1.234 57.223 56.048 -0.098 0.000 1.302 52 H CB -0.351 29.354 29.762 -0.096 0.000 1.373 52 H HN 0.106 nan 8.280 nan 0.000 0.497 53 L N 0.554 121.743 121.223 -0.058 0.000 2.046 53 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 53 L C 2.262 179.062 176.870 -0.117 0.000 1.077 53 L CA 0.994 55.719 54.840 -0.192 0.000 0.747 53 L CB -0.339 41.443 42.059 -0.462 0.000 0.896 53 L HN 0.210 nan 8.230 nan 0.000 0.432 54 N N 0.257 118.907 118.700 -0.083 0.000 2.120 54 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 54 N C 1.875 177.364 175.510 -0.035 0.000 1.024 54 N CA 1.560 54.585 53.050 -0.042 0.000 0.852 54 N CB -0.363 38.101 38.487 -0.039 0.000 1.003 54 N HN 0.323 nan 8.380 nan 0.000 0.424 55 A N 1.165 123.963 122.820 -0.036 0.000 1.873 55 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 55 A C 2.370 179.928 177.584 -0.043 0.000 1.186 55 A CA 0.900 52.919 52.037 -0.030 0.000 0.616 55 A CB -0.756 18.238 19.000 -0.010 0.000 0.823 55 A HN 0.208 nan 8.150 nan 0.000 0.442 56 L N -0.805 120.388 121.223 -0.051 0.000 2.083 56 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 56 L C 2.870 179.711 176.870 -0.049 0.000 1.083 56 L CA 1.589 56.386 54.840 -0.072 0.000 0.752 56 L CB -0.602 41.401 42.059 -0.093 0.000 0.899 56 L HN 0.487 nan 8.230 nan 0.000 0.433 57 Q N -0.286 119.499 119.800 -0.025 0.000 2.119 57 Q HA -0.131 4.208 4.340 -0.000 0.000 0.201 57 Q C 2.438 178.430 176.000 -0.013 0.000 0.972 57 Q CA 1.360 57.165 55.803 0.003 0.000 0.847 57 Q CB -0.238 28.526 28.738 0.043 0.000 0.903 57 Q HN 0.551 nan 8.270 nan 0.000 0.433 58 A N 0.795 123.600 122.820 -0.023 0.000 2.015 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 58 A C 2.165 179.722 177.584 -0.044 0.000 1.163 58 A CA 1.361 53.380 52.037 -0.030 0.000 0.646 58 A CB -0.623 18.358 19.000 -0.031 0.000 0.806 58 A HN 0.667 nan 8.150 nan 0.000 0.448 59 C N -3.356 115.911 119.300 -0.056 0.000 2.855 59 C HA 0.597 5.056 4.460 -0.000 0.000 0.279 59 C C 1.665 176.614 174.990 -0.070 0.000 1.270 59 C CA 0.072 59.045 59.018 -0.074 0.000 1.702 59 C CB -0.675 27.010 27.740 -0.093 0.000 1.949 59 C HN 1.592 nan 8.230 nan 0.000 0.618 60 G N 1.362 110.131 108.800 -0.051 0.000 2.157 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 60 G C 0.451 175.325 174.900 -0.042 0.000 0.979 60 G CA 0.490 45.565 45.100 -0.041 0.000 0.650 60 G HN 0.585 nan 8.290 nan 0.000 0.529 61 L N -0.625 120.564 121.223 -0.057 0.000 2.418 61 L HA 0.326 4.666 4.340 -0.000 0.000 0.218 61 L C 0.785 177.629 176.870 -0.044 0.000 1.125 61 L CA 0.583 55.382 54.840 -0.069 0.000 0.835 61 L CB 0.300 42.285 42.059 -0.123 0.000 0.953 61 L HN 0.180 nan 8.230 nan 0.000 0.454 62 V N -0.253 119.650 119.914 -0.019 0.000 2.841 62 V HA 0.276 4.396 4.120 -0.000 0.000 0.310 62 V C -0.674 175.454 176.094 0.057 0.000 1.090 62 V CA -0.825 61.491 62.300 0.027 0.000 0.930 62 V CB 2.315 34.157 31.823 0.031 0.000 1.014 62 V HN 0.200 nan 8.190 nan 0.000 0.425 63 E N 1.783 122.029 120.200 0.077 0.000 2.256 63 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 63 E C -0.635 176.010 176.600 0.074 0.000 0.892 63 E CA -0.677 55.762 56.400 0.065 0.000 0.775 63 E CB 2.130 31.840 29.700 0.018 0.000 1.207 63 E HN 0.615 nan 8.360 nan 0.000 0.420 64 S N 1.121 116.831 115.700 0.016 0.000 2.580 64 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 64 S C -0.008 174.481 174.600 -0.186 0.000 1.329 64 S CA -0.740 57.328 58.200 -0.221 0.000 1.036 64 S CB 1.103 64.172 63.200 -0.219 0.000 0.919 64 S HN 0.397 nan 8.310 nan 0.000 0.515 65 V N 2.987 122.743 119.914 -0.263 0.000 2.357 65 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 65 V C -0.122 175.869 176.094 -0.172 0.000 1.015 65 V CA -0.603 61.601 62.300 -0.160 0.000 0.827 65 V CB 1.039 32.792 31.823 -0.116 0.000 1.018 65 V HN 0.978 nan 8.190 nan 0.000 0.432 66 K N 4.196 124.521 120.400 -0.126 0.000 2.339 66 K HA 0.710 5.030 4.320 -0.000 0.000 0.264 66 K C -1.451 175.107 176.600 -0.070 0.000 0.986 66 K CA -0.422 55.800 56.287 -0.108 0.000 0.866 66 K CB 1.781 34.224 32.500 -0.094 0.000 1.103 66 K HN 0.461 nan 8.250 nan 0.000 0.441 67 V N 4.803 124.680 119.914 -0.061 0.000 2.378 67 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 67 V C 0.933 177.006 176.094 -0.034 0.000 1.016 67 V CA 0.165 62.439 62.300 -0.043 0.000 0.840 67 V CB 0.571 32.371 31.823 -0.039 0.000 0.994 67 V HN 1.167 nan 8.190 nan 0.000 0.431 68 G N 5.899 114.683 108.800 -0.028 0.000 2.651 68 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.315 68 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.315 68 G C 0.928 175.813 174.900 -0.026 0.000 1.258 68 G CA 1.067 46.153 45.100 -0.023 0.000 1.002 68 G HN 0.647 nan 8.290 nan 0.000 0.551 69 R N 1.362 121.850 120.500 -0.022 0.000 2.240 69 R HA 0.170 4.510 4.340 -0.000 0.000 0.203 69 R C 0.721 177.005 176.300 -0.027 0.000 1.011 69 R CA 0.582 56.670 56.100 -0.021 0.000 1.007 69 R CB 0.061 30.353 30.300 -0.013 0.000 0.911 69 R HN 0.621 nan 8.270 nan 0.000 0.468 70 E N 1.074 121.255 120.200 -0.032 0.000 2.259 70 E HA 0.163 4.513 4.350 -0.000 0.000 0.281 70 E C -0.691 175.869 176.600 -0.067 0.000 1.037 70 E CA 0.008 56.386 56.400 -0.037 0.000 0.854 70 E CB 1.191 30.873 29.700 -0.030 0.000 1.051 70 E HN 0.098 nan 8.360 nan 0.000 0.409 71 I N 4.106 124.629 120.570 -0.079 0.000 2.362 71 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 71 I C 0.277 176.263 176.117 -0.217 0.000 0.994 71 I CA -0.372 60.825 61.300 -0.172 0.000 1.158 71 I CB 0.941 38.845 38.000 -0.160 0.000 1.315 71 I HN 0.320 nan 8.210 nan 0.000 0.451 72 R N 4.513 124.818 120.500 -0.325 0.000 2.930 72 R HA 0.686 5.026 4.340 -0.000 0.000 0.257 72 R C -1.620 174.350 176.300 -0.549 0.000 1.107 72 R CA -1.024 54.921 56.100 -0.258 0.000 0.999 72 R CB 2.218 32.463 30.300 -0.090 0.000 1.209 72 R HN 0.336 nan 8.270 nan 0.000 0.486 73 Y N -0.329 119.969 120.300 -0.003 0.000 2.536 73 Y HA 0.525 5.075 4.550 -0.000 0.000 0.347 73 Y C -0.157 175.740 175.900 -0.006 0.000 1.000 73 Y CA -0.905 57.192 58.100 -0.006 0.000 1.051 73 Y CB 2.118 40.575 38.460 -0.006 0.000 1.259 73 Y HN 0.289 nan 8.280 nan 0.000 0.468 74 R N 1.451 122.036 120.500 0.142 0.000 2.564 74 R HA 0.836 5.176 4.340 -0.000 0.000 0.284 74 R C -1.505 174.832 176.300 0.061 0.000 1.031 74 R CA -0.758 55.385 56.100 0.072 0.000 0.904 74 R CB 1.444 31.762 30.300 0.030 0.000 1.199 74 R HN 0.855 nan 8.270 nan 0.000 0.443 75 A N 4.839 127.684 122.820 0.042 0.000 2.371 75 A HA 0.497 4.817 4.320 -0.000 0.000 0.257 75 A C -0.639 176.955 177.584 0.016 0.000 1.089 75 A CA -0.356 51.692 52.037 0.019 0.000 0.794 75 A CB 0.456 19.465 19.000 0.015 0.000 1.029 75 A HN 0.652 nan 8.150 nan 0.000 0.488 76 L N 1.898 123.124 121.223 0.004 0.000 2.362 76 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 76 L C 1.400 178.272 176.870 0.003 0.000 0.998 76 L CA -0.555 54.288 54.840 0.004 0.000 0.820 76 L CB 2.235 44.292 42.059 -0.002 0.000 1.270 76 L HN 0.907 nan 8.230 nan 0.000 0.415 77 G N 0.936 109.743 108.800 0.012 0.000 2.511 77 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 77 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 77 G C 1.463 176.370 174.900 0.012 0.000 1.133 77 G CA 0.842 45.953 45.100 0.019 0.000 0.792 77 G HN 0.769 nan 8.290 nan 0.000 0.539 78 A N 1.391 124.213 122.820 0.003 0.000 1.903 78 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 78 A C 2.180 179.760 177.584 -0.006 0.000 1.191 78 A CA 1.950 53.986 52.037 -0.003 0.000 0.638 78 A CB -0.302 18.692 19.000 -0.009 0.000 0.823 78 A HN 0.336 nan 8.150 nan 0.000 0.451 79 E N -0.317 119.874 120.200 -0.015 0.000 2.216 79 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 79 E C 2.023 178.623 176.600 0.000 0.000 0.988 79 E CA 0.447 56.833 56.400 -0.023 0.000 0.834 79 E CB -0.261 29.410 29.700 -0.047 0.000 0.772 79 E HN 0.674 nan 8.360 nan 0.000 0.479 80 L N 1.206 122.440 121.223 0.019 0.000 2.109 80 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 80 L C 1.938 178.842 176.870 0.057 0.000 1.086 80 L CA 0.788 55.664 54.840 0.060 0.000 0.760 80 L CB -0.377 41.734 42.059 0.087 0.000 0.910 80 L HN 0.080 nan 8.230 nan 0.000 0.437 81 N N 0.326 119.047 118.700 0.035 0.000 2.142 81 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 81 N C 1.725 177.248 175.510 0.021 0.000 1.023 81 N CA 1.067 54.133 53.050 0.028 0.000 0.852 81 N CB -0.172 38.326 38.487 0.018 0.000 0.998 81 N HN 0.315 nan 8.380 nan 0.000 0.424 82 K N 0.709 121.116 120.400 0.012 0.000 2.025 82 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 82 K C 1.585 178.196 176.600 0.018 0.000 1.049 82 K CA 1.367 57.656 56.287 0.004 0.000 0.933 82 K CB -0.102 32.389 32.500 -0.015 0.000 0.714 82 K HN 0.023 nan 8.250 nan 0.000 0.438 83 T N 0.976 115.552 114.554 0.037 0.000 2.746 83 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 83 T C 1.898 176.650 174.700 0.086 0.000 1.039 83 T CA 1.395 63.549 62.100 0.089 0.000 1.142 83 T CB -0.325 68.628 68.868 0.143 0.000 0.866 83 T HN 0.436 nan 8.240 nan 0.000 0.444 84 A N 1.783 124.643 122.820 0.066 0.000 1.902 84 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 84 A C 2.386 179.980 177.584 0.018 0.000 1.181 84 A CA 1.443 53.507 52.037 0.044 0.000 0.623 84 A CB -0.492 18.533 19.000 0.041 0.000 0.818 84 A HN 0.417 nan 8.150 nan 0.000 0.443 85 R N -1.012 119.496 120.500 0.015 0.000 2.081 85 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 85 R C 2.259 178.554 176.300 -0.008 0.000 1.131 85 R CA 1.798 57.898 56.100 -0.000 0.000 0.960 85 R CB -0.724 29.576 30.300 0.000 0.000 0.856 85 R HN 0.542 nan 8.270 nan 0.000 0.436 86 T N 1.681 116.238 114.554 0.006 0.000 2.777 86 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 86 T C 1.907 176.590 174.700 -0.029 0.000 1.040 86 T CA 0.972 63.073 62.100 0.003 0.000 1.141 86 T CB -0.119 68.774 68.868 0.040 0.000 0.868 86 T HN 0.125 nan 8.240 nan 0.000 0.444 87 L N 0.588 121.801 121.223 -0.018 0.000 2.093 87 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 87 L C 2.760 179.550 176.870 -0.134 0.000 1.085 87 L CA 1.372 56.160 54.840 -0.087 0.000 0.755 87 L CB -0.511 41.520 42.059 -0.047 0.000 0.904 87 L HN 0.310 nan 8.230 nan 0.000 0.435 88 E N 0.439 120.592 120.200 -0.079 0.000 2.077 88 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 88 E C 2.359 178.901 176.600 -0.097 0.000 0.989 88 E CA 1.212 57.566 56.400 -0.076 0.000 0.800 88 E CB 0.113 29.789 29.700 -0.040 0.000 0.746 88 E HN 0.258 nan 8.360 nan 0.000 0.452 89 R N -0.030 120.417 120.500 -0.088 0.000 2.070 89 R HA -0.107 4.232 4.340 -0.000 0.000 0.233 89 R C 2.538 178.747 176.300 -0.151 0.000 1.137 89 R CA 1.698 57.746 56.100 -0.087 0.000 0.945 89 R CB -0.440 29.826 30.300 -0.057 0.000 0.845 89 R HN 0.293 nan 8.270 nan 0.000 0.430 90 I N 0.008 120.437 120.570 -0.235 0.000 2.264 90 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 90 I C 2.517 178.221 176.117 -0.688 0.000 1.111 90 I CA 1.490 62.524 61.300 -0.444 0.000 1.382 90 I CB -0.597 37.089 38.000 -0.525 0.000 1.060 90 I HN 0.354 nan 8.210 nan 0.000 0.418 91 G N 0.369 108.861 108.800 -0.514 0.000 2.418 91 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 91 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 91 G C 1.865 176.688 174.900 -0.128 0.000 1.158 91 G CA 0.794 45.679 45.100 -0.358 0.000 0.771 91 G HN 0.492 nan 8.290 nan 0.000 0.545 92 A N 0.815 123.573 122.820 -0.102 0.000 1.902 92 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 92 A C 2.158 179.750 177.584 0.014 0.000 1.181 92 A CA 2.051 54.072 52.037 -0.026 0.000 0.623 92 A CB -0.524 18.458 19.000 -0.029 0.000 0.818 92 A HN 0.499 nan 8.150 nan 0.000 0.443 93 E N -1.240 118.954 120.200 -0.011 0.000 2.058 93 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 93 E C 1.787 178.521 176.600 0.225 0.000 0.997 93 E CA 1.614 58.058 56.400 0.073 0.000 0.801 93 E CB -0.269 29.460 29.700 0.048 0.000 0.746 93 E HN 0.739 nan 8.360 nan 0.000 0.450 94 W N 1.633 122.940 121.300 0.011 0.000 2.358 94 W HA -0.114 4.546 4.660 -0.000 0.000 0.303 94 W C 1.934 178.456 176.519 0.005 0.000 1.208 94 W CA 0.887 58.236 57.345 0.007 0.000 1.274 94 W CB -0.977 28.487 29.460 0.006 0.000 1.138 94 W HN 0.218 nan 8.180 nan 0.000 0.515 95 D N -0.672 119.871 120.400 0.237 0.000 2.178 95 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 95 D C 2.171 178.528 176.300 0.094 0.000 0.980 95 D CA 1.189 55.269 54.000 0.132 0.000 0.842 95 D CB -0.342 40.511 40.800 0.088 0.000 0.948 95 D HN 0.198 nan 8.370 nan 0.000 0.472 96 R N 0.194 120.751 120.500 0.094 0.000 2.090 96 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 96 R C 2.295 178.635 176.300 0.067 0.000 1.110 96 R CA 0.466 56.607 56.100 0.069 0.000 0.973 96 R CB -0.036 30.299 30.300 0.058 0.000 0.869 96 R HN 0.038 nan 8.270 nan 0.000 0.440 97 R N 1.379 121.932 120.500 0.088 0.000 2.096 97 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 97 R C 2.036 178.359 176.300 0.038 0.000 1.127 97 R CA 1.245 57.380 56.100 0.059 0.000 0.968 97 R CB -0.333 30.005 30.300 0.063 0.000 0.861 97 R HN 0.188 nan 8.270 nan 0.000 0.440 98 L N 0.960 122.213 121.223 0.050 0.000 2.072 98 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 98 L C 2.376 179.262 176.870 0.025 0.000 1.079 98 L CA 2.112 56.970 54.840 0.030 0.000 0.752 98 L CB -0.832 41.252 42.059 0.042 0.000 0.906 98 L HN 0.186 nan 8.230 nan 0.000 0.436 99 A N -0.236 122.603 122.820 0.033 0.000 1.908 99 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 99 A C 2.471 180.067 177.584 0.019 0.000 1.181 99 A CA 1.908 53.960 52.037 0.025 0.000 0.627 99 A CB -1.227 17.789 19.000 0.027 0.000 0.818 99 A HN 0.590 nan 8.150 nan 0.000 0.445 100 A N 0.043 122.875 122.820 0.021 0.000 1.883 100 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 100 A C 2.050 179.640 177.584 0.010 0.000 1.186 100 A CA 1.701 53.747 52.037 0.016 0.000 0.624 100 A CB -0.511 18.500 19.000 0.018 0.000 0.822 100 A HN 0.432 nan 8.150 nan 0.000 0.444 101 I N -0.296 120.278 120.570 0.008 0.000 2.252 101 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 101 I C 2.276 178.393 176.117 0.001 0.000 1.102 101 I CA 1.672 62.972 61.300 0.001 0.000 1.385 101 I CB -1.151 36.846 38.000 -0.005 0.000 1.064 101 I HN 0.374 nan 8.210 nan 0.000 0.414 102 K N 0.440 120.843 120.400 0.004 0.000 2.057 102 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 102 K C 2.153 178.756 176.600 0.004 0.000 1.049 102 K CA 1.284 57.573 56.287 0.004 0.000 0.931 102 K CB -0.119 32.386 32.500 0.007 0.000 0.714 102 K HN 0.396 nan 8.250 nan 0.000 0.440 103 Q N 0.288 120.092 119.800 0.006 0.000 2.079 103 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 103 Q C 2.096 178.099 176.000 0.004 0.000 0.974 103 Q CA 0.832 56.638 55.803 0.006 0.000 0.840 103 Q CB 0.029 28.772 28.738 0.008 0.000 0.898 103 Q HN 0.267 nan 8.270 nan 0.000 0.430 104 I N 0.647 121.219 120.570 0.004 0.000 2.676 104 I HA -0.141 4.029 4.170 -0.000 0.000 0.259 104 I C 1.843 177.960 176.117 0.000 0.000 1.194 104 I CA 0.812 62.113 61.300 0.002 0.000 1.473 104 I CB -0.552 37.449 38.000 0.002 0.000 1.096 104 I HN 0.100 nan 8.210 nan 0.000 0.443 105 A N 0.300 123.120 122.820 -0.000 0.000 2.015 105 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 105 A C 1.924 179.507 177.584 -0.001 0.000 1.163 105 A CA 1.094 53.130 52.037 -0.001 0.000 0.646 105 A CB -0.347 18.652 19.000 -0.002 0.000 0.806 105 A HN 0.439 nan 8.150 nan 0.000 0.448 106 E N 1.023 121.224 120.200 0.001 0.000 2.435 106 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 106 E C 1.151 177.751 176.600 0.001 0.000 1.029 106 E CA 0.651 57.051 56.400 0.001 0.000 0.865 106 E CB -0.321 29.380 29.700 0.002 0.000 0.833 106 E HN 0.734 nan 8.360 nan 0.000 0.510 107 S N 0.000 115.701 115.700 0.001 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.201 58.200 0.001 0.000 1.107 107 S CB 0.000 63.201 63.200 0.001 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517