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 2ghj_1_E DATA FIRST_RESID 27 DATA SEQUENCE SRSYRRAKEA VXRALYYQYR DRKLRKREFR RLWIARINAA VRAYGLNYST DATA SEQUENCE FINGLKKAGI ELDRKILADX AVRDPQAFEQ VVNKVKEALQ VQ 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.682 174.600 0.137 0.000 1.055 27 S CA 0.000 58.251 58.200 0.085 0.000 1.107 27 S CB 0.000 63.242 63.200 0.070 0.000 0.593 28 R N 0.551 121.103 120.500 0.087 0.000 2.075 28 R HA 0.136 4.477 4.340 0.001 0.000 0.226 28 R C 2.268 178.606 176.300 0.063 0.000 1.114 28 R CA 1.370 57.510 56.100 0.068 0.000 0.972 28 R CB -0.713 29.610 30.300 0.039 0.000 0.869 28 R HN 0.612 nan 8.270 nan 0.000 0.437 29 S N 0.606 116.346 115.700 0.067 0.000 2.370 29 S HA -0.212 4.259 4.470 0.001 0.000 0.226 29 S C 1.605 176.241 174.600 0.060 0.000 1.033 29 S CA 1.436 59.666 58.200 0.051 0.000 1.011 29 S CB -0.370 62.862 63.200 0.054 0.000 0.852 29 S HN 0.379 nan 8.310 nan 0.000 0.457 30 Y N 2.440 122.741 120.300 0.002 0.000 2.097 30 Y HA -0.222 4.329 4.550 0.001 0.000 0.282 30 Y C 2.277 178.179 175.900 0.002 0.000 1.152 30 Y CA 1.748 59.850 58.100 0.003 0.000 1.136 30 Y CB -0.447 38.014 38.460 0.002 0.000 0.975 30 Y HN 0.061 nan 8.280 nan 0.000 0.498 31 R N -0.071 120.382 120.500 -0.078 0.000 2.115 31 R HA -0.218 4.123 4.340 0.001 0.000 0.239 31 R C 2.380 178.557 176.300 -0.205 0.000 1.133 31 R CA 2.054 58.057 56.100 -0.162 0.000 0.935 31 R CB -0.340 29.970 30.300 0.016 0.000 0.853 31 R HN 0.241 nan 8.270 nan 0.000 0.433 32 R N 0.221 120.655 120.500 -0.110 0.000 2.096 32 R HA -0.134 4.207 4.340 0.001 0.000 0.240 32 R C 2.235 178.467 176.300 -0.115 0.000 1.139 32 R CA 1.751 57.798 56.100 -0.088 0.000 0.952 32 R CB -0.963 29.310 30.300 -0.045 0.000 0.854 32 R HN 0.334 nan 8.270 nan 0.000 0.436 33 A N 1.322 124.056 122.820 -0.143 0.000 1.902 33 A HA -0.195 4.126 4.320 0.001 0.000 0.217 33 A C 2.238 179.717 177.584 -0.176 0.000 1.181 33 A CA 1.705 53.662 52.037 -0.132 0.000 0.623 33 A CB -0.408 18.524 19.000 -0.112 0.000 0.818 33 A HN 0.305 nan 8.150 nan 0.000 0.443 34 K N -0.130 120.081 120.400 -0.315 0.000 2.057 34 K HA -0.199 4.122 4.320 0.001 0.000 0.207 34 K C 1.861 178.371 176.600 -0.151 0.000 1.049 34 K CA 1.738 57.852 56.287 -0.289 0.000 0.931 34 K CB -0.191 32.031 32.500 -0.462 0.000 0.714 34 K HN 0.631 nan 8.250 nan 0.000 0.440 35 E N -0.227 119.892 120.200 -0.136 0.000 2.153 35 E HA -0.185 4.166 4.350 0.001 0.000 0.194 35 E C 1.856 178.425 176.600 -0.051 0.000 0.988 35 E CA 1.063 57.415 56.400 -0.080 0.000 0.811 35 E CB -0.065 29.592 29.700 -0.072 0.000 0.746 35 E HN 0.428 nan 8.360 nan 0.000 0.466 36 A N 1.053 123.842 122.820 -0.051 0.000 1.970 36 A HA -0.003 4.318 4.320 0.001 0.000 0.216 36 A C 1.537 179.115 177.584 -0.009 0.000 1.170 36 A CA 0.342 52.363 52.037 -0.026 0.000 0.645 36 A CB -0.155 18.827 19.000 -0.029 0.000 0.816 36 A HN 0.026 nan 8.150 nan 0.000 0.447 40 A N 1.108 124.007 122.820 0.133 0.000 1.858 40 A HA -0.027 4.293 4.320 0.001 0.000 0.216 40 A C 1.826 179.542 177.584 0.221 0.000 1.190 40 A CA 1.604 53.737 52.037 0.160 0.000 0.617 40 A CB -0.692 18.364 19.000 0.093 0.000 0.827 40 A HN 0.154 nan 8.150 nan 0.000 0.443 41 L N -2.112 119.208 121.223 0.162 0.000 2.131 41 L HA -0.205 4.136 4.340 0.001 0.000 0.210 41 L C 2.571 179.540 176.870 0.165 0.000 1.092 41 L CA 1.585 56.511 54.840 0.144 0.000 0.759 41 L CB -0.598 41.520 42.059 0.098 0.000 0.903 41 L HN 0.576 nan 8.230 nan 0.000 0.435 42 Y N -0.400 119.957 120.300 0.095 0.000 2.200 42 Y HA -0.341 4.210 4.550 0.001 0.000 0.290 42 Y C 2.647 178.628 175.900 0.135 0.000 1.137 42 Y CA 1.493 59.651 58.100 0.096 0.000 1.163 42 Y CB -0.460 38.041 38.460 0.069 0.000 0.988 42 Y HN 0.171 nan 8.280 nan 0.000 0.518 43 Y N 1.096 121.458 120.300 0.104 0.000 2.070 43 Y HA -0.363 4.188 4.550 0.001 0.000 0.280 43 Y C 2.667 178.558 175.900 -0.015 0.000 1.148 43 Y CA 2.491 60.614 58.100 0.038 0.000 1.125 43 Y CB -1.089 37.410 38.460 0.065 0.000 0.975 43 Y HN 0.347 nan 8.280 nan 0.000 0.492 44 Q N -0.995 118.679 119.800 -0.209 0.000 1.985 44 Q HA -0.350 3.991 4.340 0.001 0.000 0.207 44 Q C 2.319 178.168 176.000 -0.252 0.000 0.996 44 Q CA 2.413 58.066 55.803 -0.250 0.000 0.851 44 Q CB -0.918 27.825 28.738 0.009 0.000 0.921 44 Q HN 0.679 nan 8.270 nan 0.000 0.418 45 Y N 0.909 121.058 120.300 -0.252 0.000 2.102 45 Y HA -0.369 4.182 4.550 0.001 0.000 0.280 45 Y C 2.557 178.266 175.900 -0.318 0.000 1.178 45 Y CA 2.566 60.517 58.100 -0.249 0.000 1.146 45 Y CB -0.310 38.009 38.460 -0.235 0.000 0.968 45 Y HN 0.150 nan 8.280 nan 0.000 0.504 46 R N 0.308 120.602 120.500 -0.343 0.000 2.082 46 R HA -0.216 4.125 4.340 0.001 0.000 0.234 46 R C 2.333 178.420 176.300 -0.354 0.000 1.136 46 R CA 2.100 57.975 56.100 -0.376 0.000 0.935 46 R CB -0.837 29.238 30.300 -0.374 0.000 0.842 46 R HN 0.522 nan 8.270 nan 0.000 0.430 47 D N -0.120 120.029 120.400 -0.418 0.000 2.149 47 D HA -0.225 4.415 4.640 0.001 0.000 0.198 47 D C 1.961 178.099 176.300 -0.269 0.000 0.990 47 D CA 1.160 54.949 54.000 -0.352 0.000 0.839 47 D CB 0.032 40.516 40.800 -0.528 0.000 0.948 47 D HN 0.252 nan 8.370 nan 0.000 0.460 48 R N 0.498 120.817 120.500 -0.302 0.000 2.061 48 R HA -0.098 4.243 4.340 0.001 0.000 0.230 48 R C 2.325 178.464 176.300 -0.267 0.000 1.140 48 R CA 0.972 56.926 56.100 -0.244 0.000 0.940 48 R CB 0.005 30.160 30.300 -0.242 0.000 0.839 48 R HN -0.102 nan 8.270 nan 0.000 0.429 49 K N 0.610 120.772 120.400 -0.397 0.000 2.286 49 K HA -0.140 4.181 4.320 0.001 0.000 0.203 49 K C 1.779 178.243 176.600 -0.226 0.000 1.045 49 K CA 0.708 56.778 56.287 -0.362 0.000 0.935 49 K CB -0.123 32.070 32.500 -0.513 0.000 0.737 49 K HN 0.281 nan 8.250 nan 0.000 0.460 50 L N 0.320 121.421 121.223 -0.203 0.000 2.416 50 L HA 0.002 4.343 4.340 0.001 0.000 0.216 50 L C 0.931 177.738 176.870 -0.105 0.000 1.098 50 L CA 1.114 55.872 54.840 -0.136 0.000 0.840 50 L CB -0.013 41.973 42.059 -0.122 0.000 0.981 50 L HN 0.089 nan 8.230 nan 0.000 0.462 51 R N -0.380 120.053 120.500 -0.111 0.000 2.629 51 R HA 0.160 4.501 4.340 0.001 0.000 0.386 51 R C 0.153 176.415 176.300 -0.064 0.000 1.071 51 R CA -0.194 55.862 56.100 -0.073 0.000 1.104 51 R CB 0.937 31.203 30.300 -0.056 0.000 1.370 51 R HN 0.022 nan 8.270 nan 0.000 0.574 52 K N 1.550 121.897 120.400 -0.090 0.000 2.143 52 K HA 0.277 4.597 4.320 0.001 0.000 0.272 52 K C -0.465 176.073 176.600 -0.103 0.000 1.001 52 K CA -0.394 55.845 56.287 -0.080 0.000 0.915 52 K CB 0.847 33.288 32.500 -0.099 0.000 1.047 52 K HN -0.108 nan 8.250 nan 0.000 0.458 53 R N 2.784 123.219 120.500 -0.108 0.000 2.621 53 R HA 0.217 4.558 4.340 0.001 0.000 0.284 53 R C -1.276 174.793 176.300 -0.385 0.000 0.998 53 R CA -0.943 54.983 56.100 -0.291 0.000 0.895 53 R CB 1.903 32.020 30.300 -0.306 0.000 1.195 53 R HN 0.681 nan 8.270 nan 0.000 0.450 54 E N 1.154 121.033 120.200 -0.534 0.000 2.195 54 E HA 0.419 4.770 4.350 0.001 0.000 0.271 54 E C -0.954 175.225 176.600 -0.702 0.000 0.923 54 E CA -0.401 55.779 56.400 -0.366 0.000 0.790 54 E CB 0.863 30.456 29.700 -0.178 0.000 1.155 54 E HN 0.440 nan 8.360 nan 0.000 0.402 55 F N 2.723 122.601 119.950 -0.120 0.000 2.835 55 F HA 0.317 4.845 4.527 0.001 0.000 0.342 55 F C 1.547 176.971 175.800 -0.627 0.000 1.202 55 F CA -0.503 57.240 58.000 -0.427 0.000 1.240 55 F CB 0.392 38.990 39.000 -0.670 0.000 1.005 55 F HN 0.411 nan 8.300 nan 0.000 0.507 56 R N 0.984 121.404 120.500 -0.134 0.000 2.140 56 R HA -0.193 4.148 4.340 0.001 0.000 0.250 56 R C 2.274 178.526 176.300 -0.080 0.000 1.150 56 R CA 1.849 57.949 56.100 -0.002 0.000 0.966 56 R CB -0.110 30.216 30.300 0.042 0.000 0.869 56 R HN 0.084 nan 8.270 nan 0.000 0.445 57 R N 0.242 120.660 120.500 -0.137 0.000 2.091 57 R HA -0.158 4.183 4.340 0.001 0.000 0.238 57 R C 2.267 178.475 176.300 -0.153 0.000 1.136 57 R CA 1.497 57.523 56.100 -0.123 0.000 0.959 57 R CB -0.914 29.317 30.300 -0.114 0.000 0.856 57 R HN 0.379 nan 8.270 nan 0.000 0.437 58 L N -0.497 120.540 121.223 -0.309 0.000 1.976 58 L HA -0.190 4.151 4.340 0.001 0.000 0.209 58 L C 2.300 179.114 176.870 -0.093 0.000 1.071 58 L CA 1.814 56.435 54.840 -0.365 0.000 0.746 58 L CB -0.553 41.006 42.059 -0.833 0.000 0.890 58 L HN 0.285 nan 8.230 nan 0.000 0.432 59 W N 0.289 121.620 121.300 0.051 0.000 2.317 59 W HA -0.283 4.378 4.660 0.001 0.000 0.318 59 W C 2.444 178.999 176.519 0.060 0.000 1.227 59 W CA 0.252 57.629 57.345 0.054 0.000 1.269 59 W CB -0.499 29.012 29.460 0.085 0.000 1.155 59 W HN 0.099 nan 8.180 nan 0.000 0.484 60 I N 0.669 121.394 120.570 0.259 0.000 2.264 60 I HA -0.317 3.854 4.170 0.001 0.000 0.248 60 I C 2.646 178.768 176.117 0.009 0.000 1.111 60 I CA 1.315 62.675 61.300 0.099 0.000 1.382 60 I CB -0.963 36.970 38.000 -0.112 0.000 1.060 60 I HN 0.026 nan 8.210 nan 0.000 0.418 61 A N 0.978 123.800 122.820 0.004 0.000 1.898 61 A HA -0.178 4.143 4.320 0.001 0.000 0.216 61 A C 2.434 180.034 177.584 0.027 0.000 1.181 61 A CA 1.349 53.376 52.037 -0.016 0.000 0.620 61 A CB -0.472 18.507 19.000 -0.035 0.000 0.819 61 A HN 0.308 nan 8.150 nan 0.000 0.442 62 R N -0.551 119.994 120.500 0.076 0.000 2.066 62 R HA -0.003 4.338 4.340 0.001 0.000 0.232 62 R C 2.069 178.388 176.300 0.031 0.000 1.131 62 R CA 1.503 57.635 56.100 0.053 0.000 0.955 62 R CB -0.521 29.844 30.300 0.107 0.000 0.851 62 R HN 0.552 nan 8.270 nan 0.000 0.432 63 I N 1.228 121.871 120.570 0.120 0.000 2.127 63 I HA -0.365 3.806 4.170 0.001 0.000 0.241 63 I C 2.527 178.745 176.117 0.168 0.000 1.075 63 I CA 1.363 62.759 61.300 0.161 0.000 1.334 63 I CB -0.614 37.615 38.000 0.380 0.000 1.040 63 I HN 0.351 nan 8.210 nan 0.000 0.405 64 N N 1.154 119.995 118.700 0.235 0.000 2.007 64 N HA -0.264 4.477 4.740 0.001 0.000 0.197 64 N C 1.992 177.545 175.510 0.072 0.000 1.050 64 N CA 2.080 55.252 53.050 0.202 0.000 0.856 64 N CB -0.053 38.488 38.487 0.091 0.000 1.050 64 N HN 0.350 nan 8.380 nan 0.000 0.423 65 A N 0.962 123.794 122.820 0.019 0.000 1.903 65 A HA -0.148 4.172 4.320 0.001 0.000 0.219 65 A C 2.434 179.980 177.584 -0.063 0.000 1.191 65 A CA 2.396 54.418 52.037 -0.025 0.000 0.638 65 A CB -1.155 17.822 19.000 -0.038 0.000 0.823 65 A HN 0.583 nan 8.150 nan 0.000 0.451 66 A N -0.197 122.577 122.820 -0.076 0.000 1.858 66 A HA -0.055 4.266 4.320 0.001 0.000 0.216 66 A C 2.319 179.854 177.584 -0.082 0.000 1.190 66 A CA 2.626 54.596 52.037 -0.110 0.000 0.617 66 A CB -1.391 17.503 19.000 -0.177 0.000 0.827 66 A HN 1.194 nan 8.150 nan 0.000 0.443 67 V N -2.440 117.474 119.914 0.000 0.000 2.759 67 V HA -0.116 4.004 4.120 0.001 0.000 0.256 67 V C 2.168 178.254 176.094 -0.013 0.000 1.080 67 V CA 2.015 64.297 62.300 -0.031 0.000 1.101 67 V CB -0.978 30.680 31.823 -0.275 0.000 0.698 67 V HN 0.475 nan 8.190 nan 0.000 0.477 68 R N 0.602 121.088 120.500 -0.023 0.000 2.148 68 R HA 0.153 4.493 4.340 0.001 0.000 0.223 68 R C 2.343 178.617 176.300 -0.044 0.000 1.088 68 R CA 1.180 57.277 56.100 -0.005 0.000 0.985 68 R CB -0.436 29.866 30.300 0.003 0.000 0.880 68 R HN 0.618 nan 8.270 nan 0.000 0.451 69 A N -0.558 122.171 122.820 -0.152 0.000 2.119 69 A HA -0.101 4.220 4.320 0.001 0.000 0.217 69 A C 1.037 178.504 177.584 -0.194 0.000 1.153 69 A CA 0.822 52.722 52.037 -0.230 0.000 0.692 69 A CB -0.215 18.550 19.000 -0.392 0.000 0.799 69 A HN 0.410 nan 8.150 nan 0.000 0.458 70 Y N -1.392 118.914 120.300 0.009 0.000 2.507 70 Y HA 0.360 4.911 4.550 0.001 0.000 0.254 70 Y C 1.634 177.536 175.900 0.003 0.000 1.171 70 Y CA 0.088 58.188 58.100 0.000 0.000 1.238 70 Y CB 0.561 39.008 38.460 -0.022 0.000 1.148 70 Y HN 0.420 nan 8.280 nan 0.000 0.525 71 G N 1.109 109.985 108.800 0.126 0.000 2.132 71 G HA2 -0.256 3.705 3.960 0.001 0.000 0.234 71 G HA3 -0.256 3.705 3.960 0.001 0.000 0.234 71 G C -0.475 174.476 174.900 0.085 0.000 0.989 71 G CA -0.192 44.961 45.100 0.088 0.000 0.676 71 G HN 0.251 nan 8.290 nan 0.000 0.522 72 L N 0.970 122.250 121.223 0.095 0.000 2.381 72 L HA 0.505 4.846 4.340 0.001 0.000 0.268 72 L C 0.130 177.061 176.870 0.101 0.000 0.997 72 L CA -1.293 53.608 54.840 0.102 0.000 0.818 72 L CB 1.755 43.894 42.059 0.134 0.000 1.310 72 L HN 0.353 nan 8.230 nan 0.000 0.416 73 N N 1.105 119.873 118.700 0.114 0.000 2.508 73 N HA 0.013 4.753 4.740 0.001 0.000 0.285 73 N C 0.685 176.313 175.510 0.197 0.000 1.144 73 N CA -0.534 52.599 53.050 0.139 0.000 0.978 73 N CB 1.414 39.972 38.487 0.120 0.000 1.180 73 N HN 0.643 nan 8.380 nan 0.000 0.484 74 Y N 2.396 122.766 120.300 0.115 0.000 2.062 74 Y HA -0.360 4.191 4.550 0.001 0.000 0.276 74 Y C 2.309 178.320 175.900 0.186 0.000 1.189 74 Y CA 2.714 60.913 58.100 0.166 0.000 1.130 74 Y CB -0.458 38.075 38.460 0.123 0.000 0.959 74 Y HN 0.650 nan 8.280 nan 0.000 0.499 75 S N -0.551 115.304 115.700 0.258 0.000 2.369 75 S HA -0.286 4.185 4.470 0.001 0.000 0.225 75 S C 1.919 176.545 174.600 0.044 0.000 1.043 75 S CA 2.118 60.406 58.200 0.146 0.000 1.074 75 S CB -1.015 62.273 63.200 0.146 0.000 0.962 75 S HN 0.621 nan 8.310 nan 0.000 0.433 76 T N 2.147 116.744 114.554 0.072 0.000 2.652 76 T HA -0.129 4.222 4.350 0.001 0.000 0.267 76 T C 1.443 176.163 174.700 0.032 0.000 1.039 76 T CA 1.573 63.703 62.100 0.050 0.000 1.153 76 T CB -0.647 68.266 68.868 0.074 0.000 0.863 76 T HN 0.357 nan 8.240 nan 0.000 0.428 77 F N 2.126 122.029 119.950 -0.078 0.000 2.043 77 F HA -0.197 4.331 4.527 0.001 0.000 0.297 77 F C 2.022 177.733 175.800 -0.148 0.000 1.118 77 F CA 1.219 59.157 58.000 -0.103 0.000 1.202 77 F CB -0.574 38.367 39.000 -0.098 0.000 0.965 77 F HN 0.015 nan 8.300 nan 0.000 0.482 78 I N 0.819 121.190 120.570 -0.332 0.000 2.127 78 I HA -0.335 3.835 4.170 0.001 0.000 0.241 78 I C 2.061 178.008 176.117 -0.282 0.000 1.075 78 I CA 1.670 62.726 61.300 -0.407 0.000 1.334 78 I CB -1.827 35.946 38.000 -0.379 0.000 1.040 78 I HN 0.232 nan 8.210 nan 0.000 0.405 79 N N 1.069 119.666 118.700 -0.171 0.000 2.104 79 N HA -0.139 4.602 4.740 0.001 0.000 0.190 79 N C 1.966 177.395 175.510 -0.136 0.000 1.024 79 N CA 1.581 54.564 53.050 -0.111 0.000 0.853 79 N CB -0.724 37.730 38.487 -0.054 0.000 1.008 79 N HN 0.446 nan 8.380 nan 0.000 0.424 80 G N 0.773 109.470 108.800 -0.171 0.000 2.434 80 G HA2 -0.191 3.770 3.960 0.001 0.000 0.214 80 G HA3 -0.191 3.770 3.960 0.001 0.000 0.214 80 G C 1.403 176.173 174.900 -0.217 0.000 1.202 80 G CA 0.482 45.483 45.100 -0.164 0.000 0.788 80 G HN 0.230 nan 8.290 nan 0.000 0.539 81 L N 1.030 122.033 121.223 -0.367 0.000 2.089 81 L HA -0.102 4.239 4.340 0.001 0.000 0.213 81 L C 2.562 179.301 176.870 -0.218 0.000 1.079 81 L CA 1.936 56.555 54.840 -0.369 0.000 0.758 81 L CB -0.617 41.084 42.059 -0.597 0.000 0.891 81 L HN 0.186 nan 8.230 nan 0.000 0.433 82 K N -0.636 119.653 120.400 -0.185 0.000 2.360 82 K HA -0.176 4.145 4.320 0.001 0.000 0.201 82 K C 1.827 178.376 176.600 -0.084 0.000 1.046 82 K CA 0.959 57.178 56.287 -0.113 0.000 0.945 82 K CB -0.103 32.344 32.500 -0.089 0.000 0.750 82 K HN 0.423 nan 8.250 nan 0.000 0.464 83 K N 0.215 120.562 120.400 -0.089 0.000 2.360 83 K HA -0.129 4.192 4.320 0.001 0.000 0.201 83 K C 1.819 178.385 176.600 -0.056 0.000 1.046 83 K CA 0.989 57.236 56.287 -0.065 0.000 0.940 83 K CB -0.064 32.397 32.500 -0.065 0.000 0.748 83 K HN 0.135 nan 8.250 nan 0.000 0.465 84 A N 0.611 123.393 122.820 -0.063 0.000 2.168 84 A HA 0.082 4.403 4.320 0.001 0.000 0.215 84 A C 1.569 179.131 177.584 -0.037 0.000 1.152 84 A CA 1.042 53.049 52.037 -0.049 0.000 0.716 84 A CB -0.399 18.569 19.000 -0.054 0.000 0.794 84 A HN 0.425 nan 8.150 nan 0.000 0.465 85 G N -0.996 107.782 108.800 -0.037 0.000 2.143 85 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 85 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 85 G C 0.126 175.013 174.900 -0.021 0.000 0.981 85 G CA 0.471 45.555 45.100 -0.027 0.000 0.665 85 G HN 1.445 nan 8.290 nan 0.000 0.528 86 I N -4.631 115.924 120.570 -0.025 0.000 3.006 86 I HA 0.747 4.917 4.170 0.001 0.000 0.306 86 I C -0.817 175.290 176.117 -0.017 0.000 1.250 86 I CA -1.546 59.745 61.300 -0.016 0.000 0.996 86 I CB 1.814 39.806 38.000 -0.013 0.000 1.261 86 I HN -0.191 nan 8.210 nan 0.000 0.442 87 E N 3.881 124.079 120.200 -0.004 0.000 2.194 87 E HA 0.330 4.681 4.350 0.001 0.000 0.284 87 E C -1.137 175.468 176.600 0.008 0.000 1.035 87 E CA -0.495 55.907 56.400 0.004 0.000 0.836 87 E CB 2.123 31.834 29.700 0.018 0.000 1.070 87 E HN 0.449 nan 8.360 nan 0.000 0.401 88 L N 3.716 124.943 121.223 0.007 0.000 2.275 88 L HA 0.262 4.603 4.340 0.001 0.000 0.288 88 L C -0.573 176.317 176.870 0.033 0.000 1.046 88 L CA -0.472 54.376 54.840 0.013 0.000 0.805 88 L CB 0.947 43.008 42.059 0.005 0.000 1.193 88 L HN 0.363 nan 8.230 nan 0.000 0.426 89 D N 4.182 124.596 120.400 0.024 0.000 2.531 89 D HA -0.017 4.624 4.640 0.001 0.000 0.239 89 D C 1.162 177.476 176.300 0.023 0.000 1.144 89 D CA 0.148 54.163 54.000 0.024 0.000 0.869 89 D CB 0.762 41.558 40.800 -0.007 0.000 1.160 89 D HN 0.323 nan 8.370 nan 0.000 0.484 90 R N 2.804 123.343 120.500 0.066 0.000 2.189 90 R HA -0.119 4.221 4.340 0.001 0.000 0.223 90 R C 1.665 177.903 176.300 -0.103 0.000 1.092 90 R CA 0.767 56.930 56.100 0.104 0.000 0.989 90 R CB -0.145 30.314 30.300 0.266 0.000 0.876 90 R HN 0.469 nan 8.270 nan 0.000 0.457 91 K N 0.650 120.830 120.400 -0.366 0.000 2.155 91 K HA 0.023 4.343 4.320 0.001 0.000 0.203 91 K C 2.065 178.375 176.600 -0.484 0.000 1.052 91 K CA 0.550 56.303 56.287 -0.892 0.000 0.948 91 K CB 0.057 31.996 32.500 -0.935 0.000 0.728 91 K HN 0.039 nan 8.250 nan 0.000 0.448 92 I N 1.158 121.589 120.570 -0.231 0.000 2.099 92 I HA -0.347 3.823 4.170 0.001 0.000 0.239 92 I C 2.146 178.222 176.117 -0.067 0.000 1.066 92 I CA 1.335 62.561 61.300 -0.123 0.000 1.324 92 I CB -0.254 37.721 38.000 -0.042 0.000 1.037 92 I HN 0.177 nan 8.210 nan 0.000 0.401 93 L N 0.438 121.669 121.223 0.014 0.000 2.012 93 L HA -0.236 4.105 4.340 0.001 0.000 0.210 93 L C 2.839 179.698 176.870 -0.018 0.000 1.073 93 L CA 1.538 56.459 54.840 0.135 0.000 0.748 93 L CB -0.810 41.418 42.059 0.282 0.000 0.891 93 L HN 0.264 nan 8.230 nan 0.000 0.431 94 A N -0.942 121.831 122.820 -0.078 0.000 1.902 94 A HA -0.137 4.183 4.320 0.001 0.000 0.217 94 A C 1.198 178.670 177.584 -0.188 0.000 1.181 94 A CA 1.156 53.126 52.037 -0.111 0.000 0.623 94 A CB -0.456 18.556 19.000 0.019 0.000 0.818 94 A HN 0.306 nan 8.150 nan 0.000 0.443 98 V N 0.829 120.625 119.914 -0.198 0.000 2.575 98 V HA 0.004 4.125 4.120 0.001 0.000 0.242 98 V C 2.314 178.370 176.094 -0.063 0.000 1.045 98 V CA 1.863 64.096 62.300 -0.110 0.000 1.065 98 V CB -0.453 31.322 31.823 -0.080 0.000 0.717 98 V HN 0.534 nan 8.190 nan 0.000 0.467 99 R N -0.046 120.422 120.500 -0.053 0.000 2.189 99 R HA 0.121 4.462 4.340 0.001 0.000 0.203 99 R C 0.617 176.915 176.300 -0.002 0.000 1.012 99 R CA 0.714 56.799 56.100 -0.026 0.000 1.015 99 R CB 0.302 30.585 30.300 -0.028 0.000 0.938 99 R HN 0.302 nan 8.270 nan 0.000 0.472 100 D N 0.215 120.623 120.400 0.013 0.000 2.656 100 D HA 0.171 4.812 4.640 0.001 0.000 0.303 100 D C -2.161 174.197 176.300 0.097 0.000 1.199 100 D CA -1.788 52.240 54.000 0.047 0.000 0.797 100 D CB 1.220 42.050 40.800 0.049 0.000 1.170 100 D HN -0.164 nan 8.370 nan 0.000 0.509 101 P HA -0.170 nan 4.420 nan 0.000 0.218 101 P C 1.345 178.766 177.300 0.201 0.000 1.146 101 P CA 0.992 64.191 63.100 0.164 0.000 0.813 101 P CB 0.549 32.312 31.700 0.105 0.000 0.778 102 Q N -0.275 119.600 119.800 0.124 0.000 1.993 102 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 102 Q C 2.246 178.296 176.000 0.084 0.000 0.984 102 Q CA 2.232 58.090 55.803 0.090 0.000 0.837 102 Q CB -1.389 27.383 28.738 0.056 0.000 0.902 102 Q HN 0.135 nan 8.270 nan 0.000 0.423 103 A N -0.431 122.444 122.820 0.090 0.000 1.877 103 A HA -0.187 4.134 4.320 0.001 0.000 0.216 103 A C 2.029 179.670 177.584 0.095 0.000 1.186 103 A CA 1.497 53.578 52.037 0.074 0.000 0.620 103 A CB -1.112 17.934 19.000 0.076 0.000 0.822 103 A HN 0.520 nan 8.150 nan 0.000 0.443 104 F N 0.931 120.902 119.950 0.036 0.000 2.115 104 F HA -0.259 4.268 4.527 0.001 0.000 0.300 104 F C 2.167 177.988 175.800 0.036 0.000 1.092 104 F CA 2.310 60.345 58.000 0.058 0.000 1.245 104 F CB -0.375 38.674 39.000 0.082 0.000 0.995 104 F HN 0.470 nan 8.300 nan 0.000 0.481 105 E N -0.473 119.707 120.200 -0.033 0.000 2.160 105 E HA -0.272 4.079 4.350 0.001 0.000 0.195 105 E C 2.172 178.590 176.600 -0.304 0.000 0.991 105 E CA 1.432 57.663 56.400 -0.282 0.000 0.810 105 E CB -0.132 29.480 29.700 -0.146 0.000 0.742 105 E HN 0.628 nan 8.360 nan 0.000 0.466 106 Q N -0.292 119.407 119.800 -0.168 0.000 2.079 106 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 106 Q C 2.344 178.253 176.000 -0.151 0.000 0.974 106 Q CA 1.480 57.204 55.803 -0.132 0.000 0.840 106 Q CB 0.098 28.795 28.738 -0.068 0.000 0.898 106 Q HN 0.214 nan 8.270 nan 0.000 0.430 107 V N 0.317 120.127 119.914 -0.174 0.000 2.295 107 V HA -0.230 3.891 4.120 0.001 0.000 0.246 107 V C 2.240 178.248 176.094 -0.144 0.000 1.049 107 V CA 1.404 63.617 62.300 -0.145 0.000 1.024 107 V CB -0.450 31.291 31.823 -0.135 0.000 0.648 107 V HN 0.188 nan 8.190 nan 0.000 0.447 108 V N 0.650 120.378 119.914 -0.309 0.000 2.392 108 V HA -0.235 3.886 4.120 0.001 0.000 0.249 108 V C 2.264 178.264 176.094 -0.157 0.000 1.059 108 V CA 2.057 64.222 62.300 -0.225 0.000 1.051 108 V CB -0.723 30.807 31.823 -0.488 0.000 0.658 108 V HN 0.592 nan 8.190 nan 0.000 0.455 109 N N -0.338 118.239 118.700 -0.204 0.000 2.354 109 N HA -0.087 4.654 4.740 0.001 0.000 0.179 109 N C 1.830 177.286 175.510 -0.089 0.000 1.021 109 N CA 0.739 53.703 53.050 -0.144 0.000 0.887 109 N CB -0.104 38.290 38.487 -0.154 0.000 0.974 109 N HN 0.307 nan 8.380 nan 0.000 0.437 110 K N 0.674 121.022 120.400 -0.085 0.000 2.097 110 K HA 0.071 4.391 4.320 0.001 0.000 0.205 110 K C 1.853 178.416 176.600 -0.062 0.000 1.050 110 K CA 0.385 56.632 56.287 -0.067 0.000 0.938 110 K CB -0.344 32.116 32.500 -0.067 0.000 0.718 110 K HN -0.092 nan 8.250 nan 0.000 0.442 111 V N 0.774 120.655 119.914 -0.055 0.000 2.453 111 V HA -0.195 3.925 4.120 0.001 0.000 0.247 111 V C 1.887 177.964 176.094 -0.029 0.000 1.048 111 V CA 1.525 63.788 62.300 -0.061 0.000 1.049 111 V CB -0.282 31.504 31.823 -0.061 0.000 0.672 111 V HN 0.284 nan 8.190 nan 0.000 0.457 112 K N -0.130 120.262 120.400 -0.013 0.000 2.097 112 K HA -0.195 4.125 4.320 0.001 0.000 0.206 112 K C 2.131 178.718 176.600 -0.022 0.000 1.049 112 K CA 1.603 57.885 56.287 -0.009 0.000 0.933 112 K CB -0.132 32.357 32.500 -0.019 0.000 0.717 112 K HN 0.571 nan 8.250 nan 0.000 0.442 113 E N 0.390 120.570 120.200 -0.034 0.000 2.047 113 E HA -0.161 4.189 4.350 0.001 0.000 0.191 113 E C 1.986 178.567 176.600 -0.033 0.000 0.987 113 E CA 1.001 57.381 56.400 -0.033 0.000 0.799 113 E CB -0.103 29.574 29.700 -0.038 0.000 0.752 113 E HN 0.310 nan 8.360 nan 0.000 0.449 114 A N 0.698 123.493 122.820 -0.042 0.000 2.125 114 A HA -0.111 4.210 4.320 0.001 0.000 0.219 114 A C 1.964 179.525 177.584 -0.038 0.000 1.156 114 A CA 0.974 52.984 52.037 -0.045 0.000 0.671 114 A CB -0.277 18.684 19.000 -0.064 0.000 0.794 114 A HN 0.137 nan 8.150 nan 0.000 0.459 115 L N -2.554 118.651 121.223 -0.030 0.000 2.616 115 L HA 0.179 4.519 4.340 0.001 0.000 0.229 115 L C -0.233 176.629 176.870 -0.013 0.000 1.110 115 L CA -0.042 54.786 54.840 -0.020 0.000 0.884 115 L CB 0.285 42.338 42.059 -0.011 0.000 1.115 115 L HN 0.323 nan 8.230 nan 0.000 0.481 116 Q N -0.655 119.136 119.800 -0.015 0.000 2.068 116 Q HA -0.059 4.281 4.340 0.001 0.000 0.276 116 Q C -0.666 175.328 176.000 -0.009 0.000 0.946 116 Q CA 0.167 55.962 55.803 -0.012 0.000 0.508 116 Q CB -1.374 27.359 28.738 -0.008 0.000 0.742 116 Q HN -0.020 nan 8.270 nan 0.000 0.325 117 V N 3.314 123.220 119.914 -0.014 0.000 4.391 117 V HA -0.348 3.773 4.120 0.001 0.000 0.414 117 V C 1.079 177.170 176.094 -0.006 0.000 1.205 117 V CA 1.658 63.950 62.300 -0.014 0.000 1.719 117 V CB -0.447 31.368 31.823 -0.014 0.000 1.774 117 V HN 0.796 nan 8.190 nan 0.000 0.466 118 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 118 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 118 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481