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 2gxf_1_D DATA FIRST_RESID 2 DATA SEQUENCE EQQLKDIISA CDLAIQNEDF DTLXNYYSED AVLVVKPGXI ARGKEEIKKA DATA SEQUENCE FITIANYFNH HIVPTQGKXI LLEAGDTVLV LSQTLLDXXX XXXXXXXERR DATA SEQUENCE ATYVFKKNAQ GEWLCVIDNS YGTDLIG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.531 176.600 -0.115 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 2 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 3 Q N 1.005 120.747 119.800 -0.097 0.000 2.084 3 Q HA -0.073 4.267 4.340 -0.000 0.000 0.194 3 Q C 2.196 178.133 176.000 -0.106 0.000 0.969 3 Q CA 1.941 57.693 55.803 -0.085 0.000 0.829 3 Q CB -0.095 28.609 28.738 -0.057 0.000 0.904 3 Q HN 0.483 nan 8.270 nan 0.000 0.464 4 Q N 0.128 119.867 119.800 -0.102 0.000 2.152 4 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 4 Q C 2.062 177.955 176.000 -0.177 0.000 0.985 4 Q CA 1.387 57.130 55.803 -0.100 0.000 0.863 4 Q CB -0.508 28.199 28.738 -0.053 0.000 0.904 4 Q HN 0.282 nan 8.270 nan 0.000 0.422 5 L N 0.523 121.586 121.223 -0.266 0.000 2.027 5 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 5 L C 2.700 179.391 176.870 -0.299 0.000 1.074 5 L CA 1.532 56.121 54.840 -0.420 0.000 0.745 5 L CB -0.331 41.411 42.059 -0.527 0.000 0.898 5 L HN 0.217 nan 8.230 nan 0.000 0.433 6 K N -0.087 120.197 120.400 -0.193 0.000 2.280 6 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 6 K C 1.437 177.959 176.600 -0.130 0.000 1.047 6 K CA 1.295 57.506 56.287 -0.127 0.000 0.942 6 K CB 0.103 32.553 32.500 -0.083 0.000 0.739 6 K HN 0.202 nan 8.250 nan 0.000 0.457 7 D N -0.022 120.295 120.400 -0.139 0.000 2.249 7 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 7 D C 1.591 177.781 176.300 -0.183 0.000 0.962 7 D CA 0.707 54.633 54.000 -0.124 0.000 0.860 7 D CB 0.182 40.931 40.800 -0.085 0.000 0.955 7 D HN 0.254 nan 8.370 nan 0.000 0.505 8 I N 0.592 121.016 120.570 -0.244 0.000 2.500 8 I HA -0.155 4.015 4.170 -0.000 0.000 0.252 8 I C 1.928 177.782 176.117 -0.439 0.000 1.142 8 I CA 0.287 61.353 61.300 -0.390 0.000 1.451 8 I CB 0.113 37.910 38.000 -0.339 0.000 1.093 8 I HN -0.038 nan 8.210 nan 0.000 0.430 9 I N 0.985 121.379 120.570 -0.293 0.000 2.142 9 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 9 I C 2.916 178.902 176.117 -0.219 0.000 1.078 9 I CA 1.999 63.155 61.300 -0.241 0.000 1.343 9 I CB -1.551 36.359 38.000 -0.151 0.000 1.046 9 I HN 0.312 nan 8.210 nan 0.000 0.405 10 S N 1.819 117.417 115.700 -0.171 0.000 2.370 10 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 10 S C 2.299 176.801 174.600 -0.162 0.000 1.033 10 S CA 1.219 59.343 58.200 -0.127 0.000 1.011 10 S CB -0.834 62.311 63.200 -0.091 0.000 0.852 10 S HN 0.411 nan 8.310 nan 0.000 0.457 11 A N 0.969 123.649 122.820 -0.233 0.000 1.892 11 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 11 A C 2.552 179.970 177.584 -0.277 0.000 1.188 11 A CA 1.760 53.650 52.037 -0.245 0.000 0.631 11 A CB -1.603 17.187 19.000 -0.351 0.000 0.822 11 A HN 0.741 nan 8.150 nan 0.000 0.447 12 C N -0.966 118.081 119.300 -0.421 0.000 2.476 12 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 12 C C 2.484 177.360 174.990 -0.190 0.000 1.274 12 C CA 0.894 59.728 59.018 -0.308 0.000 1.713 12 C CB -1.127 26.398 27.740 -0.359 0.000 2.039 12 C HN 0.676 nan 8.230 nan 0.000 0.484 13 D N 0.581 120.887 120.400 -0.156 0.000 2.158 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 13 D C 1.958 178.207 176.300 -0.085 0.000 0.995 13 D CA 1.215 55.163 54.000 -0.087 0.000 0.846 13 D CB -0.115 40.655 40.800 -0.049 0.000 0.941 13 D HN 0.364 nan 8.370 nan 0.000 0.456 14 L N 0.706 121.873 121.223 -0.093 0.000 2.127 14 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 14 L C 2.332 179.138 176.870 -0.107 0.000 1.080 14 L CA 1.648 56.441 54.840 -0.078 0.000 0.768 14 L CB -0.779 41.242 42.059 -0.063 0.000 0.924 14 L HN -0.038 nan 8.230 nan 0.000 0.444 15 A N -0.404 122.347 122.820 -0.114 0.000 2.076 15 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 15 A C 2.212 179.646 177.584 -0.250 0.000 1.160 15 A CA 2.069 54.025 52.037 -0.135 0.000 0.653 15 A CB -0.864 18.104 19.000 -0.054 0.000 0.801 15 A HN 0.544 nan 8.150 nan 0.000 0.455 16 I N -1.287 119.145 120.570 -0.231 0.000 2.480 16 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 16 I C 2.628 178.600 176.117 -0.241 0.000 1.124 16 I CA 0.862 62.006 61.300 -0.261 0.000 1.444 16 I CB -0.371 37.506 38.000 -0.205 0.000 1.098 16 I HN 0.404 nan 8.210 nan 0.000 0.428 17 Q N 0.828 120.531 119.800 -0.160 0.000 2.119 17 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 17 Q C 1.310 177.247 176.000 -0.106 0.000 0.972 17 Q CA 1.263 57.023 55.803 -0.072 0.000 0.847 17 Q CB -0.246 28.492 28.738 -0.000 0.000 0.903 17 Q HN 0.589 nan 8.270 nan 0.000 0.433 18 N N 1.015 119.622 118.700 -0.154 0.000 2.515 18 N HA -0.038 4.702 4.740 -0.000 0.000 0.191 18 N C -0.729 174.627 175.510 -0.257 0.000 1.182 18 N CA -0.109 52.845 53.050 -0.159 0.000 0.879 18 N CB 0.201 38.608 38.487 -0.133 0.000 0.984 18 N HN 0.200 nan 8.380 nan 0.000 0.453 19 E N 1.400 121.359 120.200 -0.402 0.000 2.365 19 E HA -0.189 4.161 4.350 -0.000 0.000 0.237 19 E C -0.930 175.147 176.600 -0.871 0.000 1.238 19 E CA 0.592 56.536 56.400 -0.759 0.000 0.718 19 E CB -1.033 28.502 29.700 -0.276 0.000 1.218 19 E HN 0.582 nan 8.360 nan 0.000 0.387 20 D N -0.266 119.718 120.400 -0.693 0.000 2.736 20 D HA 0.082 4.722 4.640 -0.000 0.000 0.293 20 D C 0.396 176.500 176.300 -0.327 0.000 1.241 20 D CA -0.665 53.103 54.000 -0.387 0.000 0.965 20 D CB -0.589 40.096 40.800 -0.191 0.000 0.992 20 D HN 0.098 nan 8.370 nan 0.000 0.510 21 F N 1.108 121.052 119.950 -0.010 0.000 2.449 21 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 21 F C 1.602 177.415 175.800 0.022 0.000 1.092 21 F CA 0.767 58.762 58.000 -0.009 0.000 1.446 21 F CB -0.429 38.586 39.000 0.024 0.000 1.084 21 F HN 0.192 nan 8.300 nan 0.000 0.567 22 D N -0.695 119.786 120.400 0.136 0.000 2.178 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 22 D C 2.035 178.366 176.300 0.051 0.000 0.974 22 D CA 1.585 55.640 54.000 0.092 0.000 0.841 22 D CB -0.939 39.895 40.800 0.057 0.000 0.953 22 D HN 0.339 nan 8.370 nan 0.000 0.478 23 T N -2.095 112.473 114.554 0.024 0.000 3.051 23 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 23 T C 0.783 175.509 174.700 0.042 0.000 1.085 23 T CA -0.493 61.606 62.100 -0.002 0.000 1.109 23 T CB -0.386 68.478 68.868 -0.007 0.000 0.921 23 T HN 0.120 nan 8.240 nan 0.000 0.488 27 Y N 0.123 120.443 120.300 0.032 0.000 2.462 27 Y HA 0.316 4.866 4.550 -0.000 0.000 0.261 27 Y C -0.084 175.756 175.900 -0.099 0.000 1.146 27 Y CA 0.213 58.284 58.100 -0.048 0.000 1.283 27 Y CB 0.123 38.490 38.460 -0.155 0.000 1.090 27 Y HN 0.042 nan 8.280 nan 0.000 0.526 28 Y N -0.284 120.136 120.300 0.200 0.000 2.419 28 Y HA 0.359 4.909 4.550 -0.000 0.000 0.328 28 Y C 0.893 176.852 175.900 0.099 0.000 1.162 28 Y CA -1.499 56.688 58.100 0.144 0.000 1.174 28 Y CB 1.037 39.577 38.460 0.134 0.000 1.228 28 Y HN -0.164 nan 8.280 nan 0.000 0.473 29 S N 0.245 116.106 115.700 0.269 0.000 2.655 29 S HA 0.131 4.600 4.470 -0.000 0.000 0.265 29 S C 0.977 175.656 174.600 0.131 0.000 1.240 29 S CA -0.335 57.959 58.200 0.158 0.000 0.986 29 S CB 1.185 64.460 63.200 0.125 0.000 0.985 29 S HN 0.745 nan 8.310 nan 0.000 0.562 30 E N 0.441 120.690 120.200 0.081 0.000 2.112 30 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 30 E C 0.770 177.393 176.600 0.039 0.000 0.979 30 E CA 1.475 57.909 56.400 0.055 0.000 0.814 30 E CB -0.154 29.568 29.700 0.037 0.000 0.762 30 E HN 0.829 nan 8.360 nan 0.000 0.460 31 D N -0.602 119.822 120.400 0.040 0.000 2.427 31 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 31 D C 0.139 176.456 176.300 0.027 0.000 1.157 31 D CA -0.086 53.929 54.000 0.024 0.000 0.828 31 D CB -0.331 40.481 40.800 0.021 0.000 0.974 31 D HN 0.132 nan 8.370 nan 0.000 0.498 32 A N 0.373 123.221 122.820 0.047 0.000 2.455 32 A HA 0.467 4.787 4.320 -0.000 0.000 0.244 32 A C 0.417 178.003 177.584 0.003 0.000 1.099 32 A CA -0.026 52.045 52.037 0.058 0.000 0.786 32 A CB 0.413 19.499 19.000 0.143 0.000 1.051 32 A HN 0.536 nan 8.150 nan 0.000 0.508 33 V N -0.610 119.309 119.914 0.008 0.000 2.709 33 V HA 0.767 4.886 4.120 -0.000 0.000 0.308 33 V C -0.646 175.434 176.094 -0.025 0.000 1.062 33 V CA -0.892 61.391 62.300 -0.028 0.000 0.901 33 V CB 1.523 33.337 31.823 -0.015 0.000 1.003 33 V HN 1.038 nan 8.190 nan 0.000 0.425 34 L N 5.042 126.215 121.223 -0.083 0.000 2.381 34 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 34 L C -0.960 175.853 176.870 -0.095 0.000 0.988 34 L CA -0.503 54.290 54.840 -0.079 0.000 0.824 34 L CB 2.191 44.120 42.059 -0.217 0.000 1.263 34 L HN 0.680 nan 8.230 nan 0.000 0.410 35 V N 6.485 126.381 119.914 -0.030 0.000 2.372 35 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 35 V C 1.293 177.349 176.094 -0.063 0.000 1.055 35 V CA -0.267 61.993 62.300 -0.067 0.000 0.930 35 V CB 1.165 32.959 31.823 -0.048 0.000 1.031 35 V HN 0.760 nan 8.190 nan 0.000 0.479 36 V N 4.384 124.213 119.914 -0.141 0.000 2.323 36 V HA 0.004 4.124 4.120 -0.000 0.000 0.244 36 V C 0.666 176.746 176.094 -0.024 0.000 1.041 36 V CA 1.585 63.797 62.300 -0.145 0.000 1.025 36 V CB -0.662 31.037 31.823 -0.207 0.000 0.656 36 V HN 1.047 nan 8.190 nan 0.000 0.451 37 K N -1.736 118.580 120.400 -0.140 0.000 2.597 37 K HA 0.530 4.850 4.320 -0.000 0.000 0.282 37 K C -3.360 173.043 176.600 -0.329 0.000 0.975 37 K CA -1.833 54.328 56.287 -0.211 0.000 0.867 37 K CB 0.203 32.704 32.500 0.001 0.000 1.465 37 K HN -0.208 nan 8.250 nan 0.000 0.417 38 P HA 0.119 nan 4.420 nan 0.000 0.261 38 P C 0.266 177.467 177.300 -0.166 0.000 1.165 38 P CA 1.952 64.886 63.100 -0.277 0.000 0.759 38 P CB 0.143 31.726 31.700 -0.195 0.000 0.772 42 A N 4.706 127.442 122.820 -0.140 0.000 2.318 42 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 42 A C -0.609 176.902 177.584 -0.122 0.000 1.170 42 A CA -0.771 51.178 52.037 -0.147 0.000 0.810 42 A CB 1.082 19.957 19.000 -0.209 0.000 1.198 42 A HN 0.731 nan 8.150 nan 0.000 0.484 43 R N 1.758 122.202 120.500 -0.094 0.000 2.494 43 R HA 0.718 5.058 4.340 -0.000 0.000 0.305 43 R C 0.075 176.338 176.300 -0.063 0.000 0.959 43 R CA -0.072 55.986 56.100 -0.069 0.000 0.864 43 R CB 1.813 32.084 30.300 -0.049 0.000 1.159 43 R HN 1.769 nan 8.270 nan 0.000 0.446 44 G N 1.855 110.624 108.800 -0.051 0.000 2.719 44 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 44 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 44 G C 0.240 175.110 174.900 -0.049 0.000 1.201 44 G CA -0.631 44.448 45.100 -0.035 0.000 0.768 44 G HN 0.648 nan 8.290 nan 0.000 0.629 45 K N 0.153 120.542 120.400 -0.018 0.000 2.103 45 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 45 K C 2.284 178.871 176.600 -0.022 0.000 1.048 45 K CA 1.965 58.246 56.287 -0.010 0.000 0.930 45 K CB -0.003 32.519 32.500 0.036 0.000 0.716 45 K HN 0.685 nan 8.250 nan 0.000 0.444 46 E N 1.204 121.392 120.200 -0.021 0.000 2.017 46 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 46 E C 1.780 178.349 176.600 -0.052 0.000 0.997 46 E CA 1.291 57.677 56.400 -0.024 0.000 0.804 46 E CB 0.129 29.817 29.700 -0.019 0.000 0.757 46 E HN 0.243 nan 8.360 nan 0.000 0.448 47 E N 0.174 120.334 120.200 -0.067 0.000 2.118 47 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 47 E C 2.200 178.717 176.600 -0.139 0.000 0.992 47 E CA 1.252 57.595 56.400 -0.095 0.000 0.804 47 E CB -0.116 29.528 29.700 -0.093 0.000 0.741 47 E HN 0.437 nan 8.360 nan 0.000 0.458 48 I N 0.801 121.279 120.570 -0.154 0.000 2.315 48 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 48 I C 2.569 178.613 176.117 -0.122 0.000 1.117 48 I CA 0.924 62.087 61.300 -0.227 0.000 1.404 48 I CB -0.186 37.629 38.000 -0.308 0.000 1.071 48 I HN 0.023 nan 8.210 nan 0.000 0.419 49 K N 1.623 121.998 120.400 -0.041 0.000 2.026 49 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 49 K C 2.131 178.662 176.600 -0.115 0.000 1.048 49 K CA 1.529 57.823 56.287 0.011 0.000 0.929 49 K CB 0.054 32.570 32.500 0.026 0.000 0.713 49 K HN 0.139 nan 8.250 nan 0.000 0.439 50 K N 0.074 120.401 120.400 -0.122 0.000 2.032 50 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 50 K C 2.173 178.654 176.600 -0.198 0.000 1.048 50 K CA 1.361 57.560 56.287 -0.146 0.000 0.927 50 K CB -0.234 32.203 32.500 -0.105 0.000 0.712 50 K HN 0.226 nan 8.250 nan 0.000 0.441 51 A N 1.020 123.699 122.820 -0.235 0.000 1.892 51 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 51 A C 1.981 179.351 177.584 -0.356 0.000 1.188 51 A CA 1.548 53.397 52.037 -0.314 0.000 0.631 51 A CB -0.778 17.969 19.000 -0.420 0.000 0.822 51 A HN 0.199 nan 8.150 nan 0.000 0.447 52 F N -0.136 119.628 119.950 -0.310 0.000 2.146 52 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 52 F C 2.197 177.632 175.800 -0.609 0.000 1.096 52 F CA 1.104 58.879 58.000 -0.376 0.000 1.275 52 F CB -0.458 38.333 39.000 -0.349 0.000 1.008 52 F HN 0.121 nan 8.300 nan 0.000 0.480 53 I N -0.814 119.357 120.570 -0.664 0.000 2.226 53 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 53 I C 2.231 178.256 176.117 -0.154 0.000 1.100 53 I CA 1.604 62.551 61.300 -0.588 0.000 1.374 53 I CB -0.856 36.904 38.000 -0.400 0.000 1.057 53 I HN 0.126 nan 8.210 nan 0.000 0.413 54 T N 2.049 116.527 114.554 -0.126 0.000 2.614 54 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 54 T C 1.659 176.387 174.700 0.047 0.000 1.055 54 T CA 1.658 63.737 62.100 -0.034 0.000 1.162 54 T CB -0.461 68.364 68.868 -0.072 0.000 0.863 54 T HN 0.501 nan 8.240 nan 0.000 0.414 55 I N 0.141 120.713 120.570 0.004 0.000 3.616 55 I HA 0.388 4.558 4.170 -0.000 0.000 0.306 55 I C 2.100 178.363 176.117 0.244 0.000 1.232 55 I CA -0.147 61.208 61.300 0.092 0.000 1.182 55 I CB -0.604 37.291 38.000 -0.175 0.000 1.007 55 I HN 0.071 nan 8.210 nan 0.000 0.479 56 A N 3.098 126.070 122.820 0.254 0.000 1.877 56 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 56 A C 2.010 179.853 177.584 0.432 0.000 1.186 56 A CA 2.277 54.542 52.037 0.380 0.000 0.620 56 A CB -0.762 18.460 19.000 0.370 0.000 0.822 56 A HN 0.741 nan 8.150 nan 0.000 0.443 57 N N -3.754 115.151 118.700 0.342 0.000 2.294 57 N HA 0.044 4.784 4.740 -0.000 0.000 0.186 57 N C 0.833 176.500 175.510 0.262 0.000 1.107 57 N CA 0.203 53.425 53.050 0.288 0.000 0.884 57 N CB -0.339 38.265 38.487 0.196 0.000 1.030 57 N HN 0.332 nan 8.380 nan 0.000 0.482 58 Y N 0.118 120.552 120.300 0.223 0.000 2.471 58 Y HA 0.381 4.931 4.550 -0.000 0.000 0.321 58 Y C -0.827 175.244 175.900 0.286 0.000 1.195 58 Y CA -1.037 57.182 58.100 0.199 0.000 1.272 58 Y CB -0.471 38.095 38.460 0.177 0.000 1.097 58 Y HN -0.081 nan 8.280 nan 0.000 0.507 59 F N 0.200 120.216 119.950 0.110 0.000 2.585 59 F HA 0.247 4.774 4.527 -0.000 0.000 0.319 59 F C -0.376 175.221 175.800 -0.338 0.000 1.165 59 F CA -1.542 56.370 58.000 -0.147 0.000 0.949 59 F CB 0.877 39.692 39.000 -0.309 0.000 1.218 59 F HN -0.198 nan 8.300 nan 0.000 0.453 60 N N 3.541 122.092 118.700 -0.247 0.000 2.739 60 N HA 0.152 4.891 4.740 -0.000 0.000 0.266 60 N C 0.127 175.452 175.510 -0.309 0.000 1.168 60 N CA 0.156 53.090 53.050 -0.193 0.000 1.055 60 N CB -0.119 38.299 38.487 -0.116 0.000 1.393 60 N HN 0.532 nan 8.380 nan 0.000 0.514 61 H N 1.303 120.160 119.070 -0.355 0.000 2.022 61 H HA 0.162 4.718 4.556 -0.000 0.000 0.247 61 H C 0.365 175.391 175.328 -0.503 0.000 1.663 61 H CA 0.580 56.392 56.048 -0.393 0.000 1.440 61 H CB 0.046 29.580 29.762 -0.380 0.000 1.744 61 H HN 0.435 nan 8.280 nan 0.000 0.639 62 H N -0.819 118.396 119.070 0.241 0.000 2.655 62 H HA -0.117 4.439 4.556 -0.000 0.000 0.313 62 H C -0.235 175.145 175.328 0.086 0.000 1.141 62 H CA 0.891 57.014 56.048 0.124 0.000 1.138 62 H CB -2.553 27.270 29.762 0.102 0.000 1.446 62 H HN 0.374 nan 8.280 nan 0.000 0.415 63 I N -1.956 118.679 120.570 0.109 0.000 3.856 63 I HA 0.169 4.339 4.170 -0.000 0.000 0.333 63 I C 1.427 177.580 176.117 0.060 0.000 1.525 63 I CA -0.686 60.653 61.300 0.065 0.000 1.173 63 I CB 0.760 38.775 38.000 0.024 0.000 1.175 63 I HN 0.105 nan 8.210 nan 0.000 0.424 64 V N 3.547 123.506 119.914 0.075 0.000 5.562 64 V HA -0.170 3.950 4.120 -0.000 0.000 0.232 64 V C -1.768 174.352 176.094 0.043 0.000 0.694 64 V CA -0.193 62.140 62.300 0.056 0.000 0.574 64 V CB -1.148 30.701 31.823 0.043 0.000 0.230 64 V HN 0.519 nan 8.190 nan 0.000 0.568 65 P HA 0.137 nan 4.420 nan 0.000 0.262 65 P C -0.010 177.309 177.300 0.033 0.000 1.199 65 P CA 0.436 63.560 63.100 0.041 0.000 0.763 65 P CB 0.477 32.211 31.700 0.055 0.000 0.790 66 T N 3.581 118.149 114.554 0.024 0.000 2.749 66 T HA 0.134 4.484 4.350 -0.000 0.000 0.295 66 T C 0.347 175.059 174.700 0.019 0.000 0.936 66 T CA -0.182 61.929 62.100 0.019 0.000 1.060 66 T CB 0.381 69.257 68.868 0.013 0.000 0.904 66 T HN 0.367 nan 8.240 nan 0.000 0.500 67 Q N 2.461 122.272 119.800 0.018 0.000 2.315 67 Q HA 0.413 4.753 4.340 -0.000 0.000 0.289 67 Q C 0.443 176.450 176.000 0.013 0.000 1.044 67 Q CA 0.405 56.219 55.803 0.019 0.000 0.920 67 Q CB 0.157 28.902 28.738 0.011 0.000 1.214 67 Q HN 0.868 nan 8.270 nan 0.000 0.392 68 G N 3.022 111.831 108.800 0.014 0.000 3.262 68 G HA2 0.353 4.313 3.960 -0.000 0.000 0.229 68 G HA3 0.353 4.313 3.960 -0.000 0.000 0.229 68 G C -0.918 173.985 174.900 0.005 0.000 1.280 68 G CA -0.852 44.252 45.100 0.007 0.000 0.951 68 G HN 0.666 nan 8.290 nan 0.000 0.589 72 L N 5.632 126.837 121.223 -0.030 0.000 2.349 72 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 72 L C -0.931 175.918 176.870 -0.035 0.000 0.996 72 L CA -0.113 54.700 54.840 -0.044 0.000 0.825 72 L CB 1.736 43.742 42.059 -0.088 0.000 1.243 72 L HN 0.345 nan 8.230 nan 0.000 0.412 73 L N 3.665 124.876 121.223 -0.021 0.000 2.301 73 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 73 L C -0.021 176.847 176.870 -0.004 0.000 1.022 73 L CA -0.332 54.504 54.840 -0.006 0.000 0.854 73 L CB 1.312 43.376 42.059 0.008 0.000 1.226 73 L HN 0.593 nan 8.230 nan 0.000 0.429 74 E N 2.927 123.121 120.200 -0.010 0.000 2.197 74 E HA 0.569 4.919 4.350 -0.000 0.000 0.281 74 E C -0.452 176.182 176.600 0.058 0.000 0.995 74 E CA -0.483 55.922 56.400 0.009 0.000 0.808 74 E CB 1.583 31.272 29.700 -0.018 0.000 1.093 74 E HN 0.620 nan 8.360 nan 0.000 0.394 75 A N 4.390 127.270 122.820 0.099 0.000 3.204 75 A HA 0.550 4.870 4.320 -0.000 0.000 0.327 75 A C 0.742 178.405 177.584 0.131 0.000 0.998 75 A CA 0.130 52.225 52.037 0.097 0.000 0.891 75 A CB -0.007 19.042 19.000 0.081 0.000 1.061 75 A HN 0.982 nan 8.150 nan 0.000 0.478 76 G N 1.437 110.325 108.800 0.148 0.000 3.099 76 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.331 76 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.331 76 G C 1.204 176.237 174.900 0.222 0.000 1.216 76 G CA 1.286 46.480 45.100 0.157 0.000 0.977 76 G HN 0.615 nan 8.290 nan 0.000 0.600 77 D N 1.299 121.790 120.400 0.152 0.000 2.104 77 D HA 0.047 4.687 4.640 -0.000 0.000 0.194 77 D C 1.935 178.391 176.300 0.259 0.000 0.994 77 D CA 2.435 56.506 54.000 0.118 0.000 0.830 77 D CB -0.491 40.350 40.800 0.069 0.000 0.959 77 D HN 0.920 nan 8.370 nan 0.000 0.452 78 T N -2.509 112.234 114.554 0.315 0.000 2.937 78 T HA 0.633 4.982 4.350 -0.000 0.000 0.283 78 T C -0.465 174.452 174.700 0.363 0.000 1.012 78 T CA -0.830 61.519 62.100 0.414 0.000 0.997 78 T CB 1.981 70.990 68.868 0.236 0.000 1.136 78 T HN -0.198 nan 8.240 nan 0.000 0.551 79 V N 1.777 121.846 119.914 0.258 0.000 2.711 79 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 79 V C -1.141 175.015 176.094 0.103 0.000 1.097 79 V CA -0.933 61.395 62.300 0.047 0.000 0.906 79 V CB 1.644 33.284 31.823 -0.306 0.000 1.015 79 V HN 0.994 nan 8.190 nan 0.000 0.427 80 L N 7.128 128.392 121.223 0.068 0.000 2.257 80 L HA 0.671 5.011 4.340 -0.000 0.000 0.290 80 L C -0.466 176.446 176.870 0.069 0.000 1.044 80 L CA 0.217 55.103 54.840 0.077 0.000 0.810 80 L CB 1.395 43.482 42.059 0.047 0.000 1.193 80 L HN 0.438 nan 8.230 nan 0.000 0.425 81 V N 6.923 126.916 119.914 0.131 0.000 2.394 81 V HA 0.345 4.465 4.120 -0.000 0.000 0.282 81 V C 0.182 176.297 176.094 0.035 0.000 1.031 81 V CA -0.484 61.890 62.300 0.123 0.000 0.881 81 V CB 1.365 33.369 31.823 0.301 0.000 0.982 81 V HN 0.589 nan 8.190 nan 0.000 0.451 82 L N 4.418 125.642 121.223 0.002 0.000 2.360 82 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 82 L C 0.426 177.280 176.870 -0.028 0.000 1.066 82 L CA 0.095 54.908 54.840 -0.045 0.000 0.929 82 L CB 1.133 43.173 42.059 -0.032 0.000 1.306 82 L HN 0.641 nan 8.230 nan 0.000 0.434 83 S N 2.816 118.492 115.700 -0.040 0.000 2.452 83 S HA 0.203 4.673 4.470 -0.000 0.000 0.284 83 S C -0.291 174.309 174.600 -0.001 0.000 1.171 83 S CA -0.456 57.761 58.200 0.029 0.000 1.064 83 S CB 0.994 64.304 63.200 0.184 0.000 0.967 83 S HN 0.618 nan 8.310 nan 0.000 0.484 84 Q N 3.801 123.606 119.800 0.008 0.000 2.257 84 Q HA 0.385 4.725 4.340 -0.000 0.000 0.255 84 Q C -1.178 174.832 176.000 0.017 0.000 0.920 84 Q CA -0.345 55.459 55.803 0.001 0.000 0.927 84 Q CB 1.043 29.778 28.738 -0.004 0.000 1.229 84 Q HN 0.644 nan 8.270 nan 0.000 0.433 85 T N 4.876 119.438 114.554 0.014 0.000 2.812 85 T HA 0.441 4.791 4.350 -0.000 0.000 0.282 85 T C -0.281 174.425 174.700 0.009 0.000 0.990 85 T CA -0.535 61.579 62.100 0.022 0.000 0.960 85 T CB 0.663 69.552 68.868 0.036 0.000 0.948 85 T HN 0.520 nan 8.240 nan 0.000 0.438 86 L N 3.477 124.706 121.223 0.010 0.000 2.334 86 L HA 0.413 4.752 4.340 -0.000 0.000 0.277 86 L C 1.085 177.958 176.870 0.006 0.000 1.075 86 L CA -0.681 54.161 54.840 0.005 0.000 0.804 86 L CB 1.094 43.156 42.059 0.005 0.000 1.174 86 L HN 0.515 nan 8.230 nan 0.000 0.438 87 L N 1.372 122.595 121.223 0.001 0.000 2.168 87 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 87 L C 0.297 177.168 176.870 0.003 0.000 1.078 87 L CA 1.585 56.425 54.840 -0.000 0.000 0.780 87 L CB 0.113 42.168 42.059 -0.008 0.000 0.939 87 L HN 0.641 nan 8.230 nan 0.000 0.451 100 R N 1.277 121.762 120.500 -0.024 0.000 2.521 100 R HA 0.364 4.704 4.340 -0.000 0.000 0.295 100 R C -1.163 175.112 176.300 -0.041 0.000 1.183 100 R CA -0.553 55.522 56.100 -0.042 0.000 0.957 100 R CB 1.133 31.399 30.300 -0.056 0.000 1.171 100 R HN 0.500 nan 8.270 nan 0.000 0.494 101 R N 2.963 123.435 120.500 -0.045 0.000 2.205 101 R HA 0.421 4.761 4.340 -0.000 0.000 0.342 101 R C -0.428 175.816 176.300 -0.093 0.000 1.058 101 R CA -0.274 55.792 56.100 -0.056 0.000 0.904 101 R CB 1.551 31.828 30.300 -0.039 0.000 1.089 101 R HN 0.504 nan 8.270 nan 0.000 0.471 102 A N 1.975 124.697 122.820 -0.164 0.000 2.269 102 A HA 0.611 4.931 4.320 -0.000 0.000 0.327 102 A C -0.025 177.298 177.584 -0.436 0.000 1.112 102 A CA -0.640 51.208 52.037 -0.315 0.000 0.865 102 A CB 1.249 19.967 19.000 -0.471 0.000 1.227 102 A HN 0.633 nan 8.150 nan 0.000 0.498 103 T N -0.929 113.337 114.554 -0.480 0.000 2.906 103 T HA 0.641 4.991 4.350 -0.000 0.000 0.302 103 T C -1.232 173.271 174.700 -0.328 0.000 1.002 103 T CA -0.334 61.568 62.100 -0.330 0.000 0.988 103 T CB 0.131 68.927 68.868 -0.121 0.000 0.972 103 T HN 0.373 nan 8.240 nan 0.000 0.447 104 Y N 1.356 121.690 120.300 0.057 0.000 2.487 104 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 104 Y C -0.165 175.718 175.900 -0.027 0.000 1.076 104 Y CA -1.682 56.413 58.100 -0.009 0.000 1.115 104 Y CB 1.919 40.408 38.460 0.050 0.000 1.235 104 Y HN 0.536 nan 8.280 nan 0.000 0.468 105 V N 3.529 123.434 119.914 -0.014 0.000 2.482 105 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 105 V C -1.045 174.970 176.094 -0.132 0.000 1.026 105 V CA -0.993 61.318 62.300 0.019 0.000 0.856 105 V CB 0.742 32.593 31.823 0.046 0.000 1.001 105 V HN 0.502 nan 8.190 nan 0.000 0.424 106 F N 2.954 123.011 119.950 0.179 0.000 2.507 106 F HA 0.733 5.260 4.527 -0.000 0.000 0.327 106 F C 0.182 176.273 175.800 0.484 0.000 1.068 106 F CA -0.782 57.390 58.000 0.287 0.000 0.965 106 F CB 2.005 41.159 39.000 0.258 0.000 1.192 106 F HN 0.313 nan 8.300 nan 0.000 0.476 107 K N 2.306 123.086 120.400 0.633 0.000 2.463 107 K HA 0.277 4.597 4.320 -0.000 0.000 0.255 107 K C -0.997 175.636 176.600 0.056 0.000 0.942 107 K CA -0.815 55.706 56.287 0.390 0.000 0.814 107 K CB 1.312 33.925 32.500 0.189 0.000 1.122 107 K HN 0.577 nan 8.250 nan 0.000 0.425 108 K N 4.460 124.453 120.400 -0.678 0.000 2.349 108 K HA 0.049 4.369 4.320 -0.000 0.000 0.289 108 K C -0.043 176.278 176.600 -0.465 0.000 1.064 108 K CA -0.476 55.158 56.287 -1.089 0.000 0.947 108 K CB 0.292 31.608 32.500 -1.973 0.000 1.007 108 K HN 0.759 nan 8.250 nan 0.000 0.478 109 N N 4.019 122.549 118.700 -0.282 0.000 2.322 109 N HA -0.007 4.733 4.740 -0.000 0.000 0.270 109 N C 0.902 176.317 175.510 -0.159 0.000 1.286 109 N CA 0.284 53.240 53.050 -0.155 0.000 0.948 109 N CB 0.008 38.444 38.487 -0.084 0.000 1.164 109 N HN 0.463 nan 8.380 nan 0.000 0.551 110 A N -0.470 122.290 122.820 -0.100 0.000 1.908 110 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 110 A C 1.943 179.475 177.584 -0.086 0.000 1.181 110 A CA 1.674 53.660 52.037 -0.084 0.000 0.627 110 A CB -0.922 18.046 19.000 -0.054 0.000 0.818 110 A HN 0.687 nan 8.150 nan 0.000 0.445 111 Q N -1.294 118.459 119.800 -0.079 0.000 2.443 111 Q HA 0.154 4.494 4.340 -0.000 0.000 0.213 111 Q C 1.383 177.332 176.000 -0.086 0.000 0.982 111 Q CA 1.109 56.871 55.803 -0.067 0.000 0.894 111 Q CB -0.530 28.176 28.738 -0.053 0.000 0.947 111 Q HN 1.098 nan 8.270 nan 0.000 0.480 112 G N 0.330 109.045 108.800 -0.141 0.000 2.157 112 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 112 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 112 G C -0.391 174.388 174.900 -0.202 0.000 0.979 112 G CA 0.261 45.252 45.100 -0.181 0.000 0.650 112 G HN 0.493 nan 8.290 nan 0.000 0.529 113 E N -0.407 119.696 120.200 -0.162 0.000 2.156 113 E HA 0.501 4.851 4.350 -0.000 0.000 0.279 113 E C -0.470 176.081 176.600 -0.082 0.000 0.965 113 E CA -1.356 55.004 56.400 -0.067 0.000 0.789 113 E CB 0.879 30.578 29.700 -0.003 0.000 1.098 113 E HN 0.323 nan 8.360 nan 0.000 0.397 114 W N 3.983 125.314 121.300 0.051 0.000 2.419 114 W HA 0.231 4.891 4.660 -0.000 0.000 0.312 114 W C -0.277 176.369 176.519 0.212 0.000 1.323 114 W CA -0.362 57.043 57.345 0.100 0.000 1.293 114 W CB 0.370 29.828 29.460 -0.003 0.000 1.324 114 W HN 0.374 nan 8.180 nan 0.000 0.512 115 L N 3.816 125.312 121.223 0.454 0.000 2.358 115 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 115 L C 0.074 177.220 176.870 0.459 0.000 1.032 115 L CA -1.104 53.973 54.840 0.394 0.000 0.805 115 L CB 1.216 43.402 42.059 0.211 0.000 1.253 115 L HN 0.340 nan 8.230 nan 0.000 0.452 116 C N 1.065 120.470 119.300 0.175 0.000 2.388 116 C HA 0.487 4.947 4.460 -0.000 0.000 0.362 116 C C 1.285 176.276 174.990 0.002 0.000 1.266 116 C CA -0.366 58.479 59.018 -0.289 0.000 2.028 116 C CB 0.451 27.861 27.740 -0.551 0.000 2.440 116 C HN 0.623 nan 8.230 nan 0.000 0.547 117 V N 5.226 125.111 119.914 -0.049 0.000 3.151 117 V HA 0.327 4.447 4.120 -0.000 0.000 0.241 117 V C 0.337 176.466 176.094 0.058 0.000 1.173 117 V CA 0.513 62.849 62.300 0.060 0.000 1.154 117 V CB -0.245 31.617 31.823 0.066 0.000 0.898 117 V HN 0.746 nan 8.190 nan 0.000 0.473 118 I N 1.578 122.155 120.570 0.013 0.000 2.468 118 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 118 I C -1.510 174.658 176.117 0.086 0.000 1.038 118 I CA -0.175 61.155 61.300 0.049 0.000 1.083 118 I CB 2.079 40.102 38.000 0.039 0.000 1.223 118 I HN 0.006 nan 8.210 nan 0.000 0.443 119 D N 6.064 126.566 120.400 0.170 0.000 2.472 119 D HA 0.159 4.799 4.640 -0.000 0.000 0.234 119 D C -0.790 175.680 176.300 0.283 0.000 1.088 119 D CA -0.244 53.941 54.000 0.308 0.000 0.882 119 D CB 0.853 41.880 40.800 0.377 0.000 1.037 119 D HN 0.417 nan 8.370 nan 0.000 0.520 120 N N 1.621 120.484 118.700 0.272 0.000 2.776 120 N HA 0.026 4.766 4.740 -0.000 0.000 0.245 120 N C 0.553 176.183 175.510 0.200 0.000 1.121 120 N CA -0.469 52.704 53.050 0.205 0.000 0.852 120 N CB 0.775 39.322 38.487 0.100 0.000 1.142 120 N HN 0.068 nan 8.380 nan 0.000 0.514 121 S N 1.241 117.148 115.700 0.345 0.000 2.584 121 S HA -0.086 4.384 4.470 -0.000 0.000 0.240 121 S C 0.677 175.274 174.600 -0.006 0.000 0.975 121 S CA 0.527 58.846 58.200 0.199 0.000 0.949 121 S CB -0.501 62.843 63.200 0.241 0.000 0.761 121 S HN 0.531 nan 8.310 nan 0.000 0.536 122 Y N 1.780 122.090 120.300 0.016 0.000 2.507 122 Y HA 0.407 4.957 4.550 -0.000 0.000 0.263 122 Y C 2.004 177.885 175.900 -0.031 0.000 1.093 122 Y CA -0.381 57.721 58.100 0.004 0.000 1.285 122 Y CB -0.576 37.894 38.460 0.017 0.000 1.115 122 Y HN 0.435 nan 8.280 nan 0.000 0.533 123 G N 0.735 109.587 108.800 0.087 0.000 2.564 123 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.273 123 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.273 123 G C 1.176 176.100 174.900 0.039 0.000 1.242 123 G CA 0.872 45.977 45.100 0.009 0.000 0.951 123 G HN 0.407 nan 8.290 nan 0.000 0.564 124 T N -1.688 112.876 114.554 0.017 0.000 3.113 124 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 124 T C 1.486 176.205 174.700 0.033 0.000 1.143 124 T CA 1.801 63.912 62.100 0.018 0.000 1.090 124 T CB -0.086 68.786 68.868 0.006 0.000 0.922 124 T HN 0.453 nan 8.240 nan 0.000 0.521 125 D N 0.980 121.415 120.400 0.058 0.000 2.264 125 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 125 D C 1.794 178.144 176.300 0.083 0.000 0.966 125 D CA 0.218 54.263 54.000 0.075 0.000 0.864 125 D CB -0.337 40.526 40.800 0.105 0.000 0.933 125 D HN 0.247 nan 8.370 nan 0.000 0.499 126 L N 0.779 122.050 121.223 0.080 0.000 2.129 126 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 126 L C 2.089 178.957 176.870 -0.004 0.000 1.087 126 L CA 1.153 56.001 54.840 0.014 0.000 0.757 126 L CB -0.428 41.622 42.059 -0.016 0.000 0.896 126 L HN 0.061 nan 8.230 nan 0.000 0.434 127 I N -1.244 119.329 120.570 0.006 0.000 2.090 127 I HA -0.149 4.021 4.170 -0.000 0.000 0.236 127 I C 1.639 177.757 176.117 0.002 0.000 1.064 127 I CA 0.943 62.243 61.300 -0.000 0.000 1.324 127 I CB -0.976 37.026 38.000 0.003 0.000 1.044 127 I HN 0.339 nan 8.210 nan 0.000 0.399 128 G N 0.000 108.807 108.800 0.011 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.107 45.100 0.012 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925