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 2rkz_1_B DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPHETGGY MLEcVcLGNG KGEWTcKPI 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.615 176.600 0.025 0.000 1.382 63 E CA 0.000 56.413 56.400 0.021 0.000 0.976 63 E CB 0.000 29.711 29.700 0.018 0.000 0.812 64 E N 2.313 122.533 120.200 0.033 0.000 2.354 64 E HA 0.310 4.660 4.350 0.000 0.000 0.269 64 E C -0.351 176.282 176.600 0.055 0.000 1.036 64 E CA 0.351 56.775 56.400 0.041 0.000 0.876 64 E CB 1.268 30.994 29.700 0.043 0.000 1.009 64 E HN 0.598 nan 8.360 nan 0.000 0.416 65 T N -0.768 113.824 114.554 0.063 0.000 2.901 65 T HA 0.611 4.961 4.350 0.000 0.000 0.293 65 T C -0.515 174.256 174.700 0.118 0.000 1.084 65 T CA -0.841 61.311 62.100 0.087 0.000 1.008 65 T CB 1.031 69.939 68.868 0.067 0.000 1.170 65 T HN 0.459 nan 8.240 nan 0.000 0.509 66 c N 1.451 120.152 118.600 0.169 0.000 2.563 66 c HA 0.789 5.359 4.570 0.000 0.000 0.314 66 c C -0.839 173.411 174.090 0.265 0.000 1.199 66 c CA -0.955 55.499 56.329 0.209 0.000 1.564 66 c CB 0.575 43.218 42.510 0.221 0.000 2.173 66 c HN 0.897 nan 8.230 nan 0.000 0.485 67 F N 2.868 122.875 119.950 0.095 0.000 2.444 67 F HA 0.464 4.991 4.527 0.000 0.000 0.342 67 F C -0.161 175.699 175.800 0.101 0.000 1.121 67 F CA -0.271 57.761 58.000 0.054 0.000 0.997 67 F CB 0.649 39.643 39.000 -0.009 0.000 1.130 67 F HN 0.597 nan 8.300 nan 0.000 0.454 68 D N 6.283 126.229 120.400 -0.758 0.000 2.373 68 D HA 0.129 4.769 4.640 0.000 0.000 0.227 68 D C 0.587 176.301 176.300 -0.977 0.000 1.091 68 D CA -0.286 53.395 54.000 -0.531 0.000 0.840 68 D CB 1.384 42.179 40.800 -0.009 0.000 1.060 68 D HN 0.807 nan 8.370 nan 0.000 0.502 69 K N 2.481 122.404 120.400 -0.794 0.000 2.360 69 K HA -0.155 4.165 4.320 0.000 0.000 0.201 69 K C 0.918 177.250 176.600 -0.446 0.000 1.046 69 K CA 1.186 57.113 56.287 -0.600 0.000 0.945 69 K CB -0.110 32.131 32.500 -0.431 0.000 0.750 69 K HN 0.391 nan 8.250 nan 0.000 0.464 70 Y N 1.632 121.843 120.300 -0.149 0.000 2.476 70 Y HA -0.015 4.535 4.550 0.000 0.000 0.283 70 Y C 2.654 178.533 175.900 -0.035 0.000 1.109 70 Y CA 1.036 59.096 58.100 -0.067 0.000 1.246 70 Y CB 0.124 38.545 38.460 -0.065 0.000 1.068 70 Y HN 0.269 nan 8.280 nan 0.000 0.552 71 T N -4.397 110.209 114.554 0.086 0.000 3.057 71 T HA 0.287 4.637 4.350 0.000 0.000 0.254 71 T C 1.923 176.607 174.700 -0.026 0.000 1.094 71 T CA 0.563 62.703 62.100 0.066 0.000 1.088 71 T CB -0.162 68.790 68.868 0.139 0.000 0.934 71 T HN 0.430 nan 8.240 nan 0.000 0.497 72 G N 1.484 110.208 108.800 -0.128 0.000 2.168 72 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 72 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 72 G C -0.147 174.723 174.900 -0.049 0.000 0.977 72 G CA 0.237 45.299 45.100 -0.064 0.000 0.659 72 G HN 0.708 nan 8.290 nan 0.000 0.533 73 N N -0.229 118.322 118.700 -0.249 0.000 2.466 73 N HA 0.603 5.343 4.740 0.000 0.000 0.294 73 N C -0.268 174.903 175.510 -0.564 0.000 1.129 73 N CA -0.339 52.455 53.050 -0.426 0.000 0.931 73 N CB 1.137 39.228 38.487 -0.660 0.000 1.193 73 N HN 0.062 nan 8.380 nan 0.000 0.500 74 T N 1.228 115.506 114.554 -0.459 0.000 2.875 74 T HA 0.388 4.739 4.350 0.000 0.000 0.284 74 T C -1.050 173.274 174.700 -0.626 0.000 0.995 74 T CA -0.096 61.814 62.100 -0.316 0.000 1.060 74 T CB 0.294 69.130 68.868 -0.054 0.000 0.967 74 T HN 0.250 nan 8.240 nan 0.000 0.476 75 Y N 0.585 120.854 120.300 -0.051 0.000 2.602 75 Y HA 0.696 5.247 4.550 0.001 0.000 0.342 75 Y C 0.304 176.207 175.900 0.004 0.000 1.029 75 Y CA -1.414 56.652 58.100 -0.057 0.000 1.080 75 Y CB 1.452 39.852 38.460 -0.100 0.000 1.284 75 Y HN 0.355 nan 8.280 nan 0.000 0.485 76 R N -0.018 120.593 120.500 0.185 0.000 2.598 76 R HA 0.574 4.914 4.340 0.000 0.000 0.279 76 R C -1.152 175.227 176.300 0.132 0.000 0.984 76 R CA -0.901 55.274 56.100 0.124 0.000 0.999 76 R CB 1.205 31.555 30.300 0.083 0.000 1.114 76 R HN 0.452 nan 8.270 nan 0.000 0.493 77 V N 2.899 122.873 119.914 0.099 0.000 2.726 77 V HA 0.050 4.170 4.120 0.000 0.000 0.304 77 V C 1.602 177.741 176.094 0.075 0.000 1.115 77 V CA 2.082 64.431 62.300 0.082 0.000 1.264 77 V CB 0.232 32.091 31.823 0.060 0.000 0.867 77 V HN 1.050 nan 8.190 nan 0.000 0.498 78 G N 3.484 112.326 108.800 0.069 0.000 2.317 78 G HA2 -0.207 3.754 3.960 0.000 0.000 0.227 78 G HA3 -0.207 3.754 3.960 0.000 0.000 0.227 78 G C -0.012 174.932 174.900 0.073 0.000 1.042 78 G CA 0.071 45.207 45.100 0.060 0.000 0.623 78 G HN 0.703 nan 8.290 nan 0.000 0.509 79 D N 2.128 122.593 120.400 0.109 0.000 2.472 79 D HA 0.472 5.112 4.640 0.000 0.000 0.237 79 D C 0.948 177.320 176.300 0.121 0.000 1.141 79 D CA 1.520 55.607 54.000 0.144 0.000 0.875 79 D CB 1.076 42.019 40.800 0.239 0.000 1.192 79 D HN 0.669 nan 8.370 nan 0.000 0.450 80 T N -0.521 114.104 114.554 0.117 0.000 2.876 80 T HA 0.730 5.080 4.350 0.000 0.000 0.289 80 T C -0.684 174.081 174.700 0.109 0.000 1.014 80 T CA -0.944 61.175 62.100 0.032 0.000 0.986 80 T CB 1.182 70.043 68.868 -0.011 0.000 1.021 80 T HN 0.431 nan 8.240 nan 0.000 0.458 81 Y N -1.188 119.036 120.300 -0.128 0.000 2.656 81 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 81 Y C -1.085 174.784 175.900 -0.052 0.000 1.179 81 Y CA -1.398 56.648 58.100 -0.089 0.000 1.050 81 Y CB 0.913 39.271 38.460 -0.170 0.000 1.308 81 Y HN 0.662 nan 8.280 nan 0.000 0.456 82 E N 2.267 122.523 120.200 0.093 0.000 2.266 82 E HA 0.404 4.754 4.350 0.000 0.000 0.277 82 E C -1.029 175.665 176.600 0.158 0.000 1.018 82 E CA -1.137 55.292 56.400 0.048 0.000 0.840 82 E CB 1.922 31.663 29.700 0.069 0.000 1.082 82 E HN 0.528 nan 8.360 nan 0.000 0.395 83 R N 3.701 124.265 120.500 0.107 0.000 2.439 83 R HA 0.321 4.661 4.340 0.000 0.000 0.310 83 R C -2.693 173.701 176.300 0.156 0.000 0.955 83 R CA -2.097 54.092 56.100 0.150 0.000 0.853 83 R CB 1.398 31.735 30.300 0.061 0.000 1.171 83 R HN 0.285 nan 8.270 nan 0.000 0.449 84 P HA 0.271 nan 4.420 nan 0.000 0.287 84 P C -1.578 175.755 177.300 0.054 0.000 1.294 84 P CA -0.310 62.857 63.100 0.112 0.000 0.776 84 P CB 1.219 32.969 31.700 0.083 0.000 0.889 85 K N 2.690 123.148 120.400 0.097 0.000 2.569 85 K HA 0.232 4.552 4.320 0.000 0.000 0.259 85 K C -0.947 175.721 176.600 0.113 0.000 0.932 85 K CA -0.435 55.814 56.287 -0.063 0.000 0.833 85 K CB 1.093 33.270 32.500 -0.540 0.000 1.340 85 K HN 0.190 nan 8.250 nan 0.000 0.429 86 D N 2.249 122.663 120.400 0.023 0.000 2.772 86 D HA -0.151 4.489 4.640 0.000 0.000 0.233 86 D C -0.610 175.698 176.300 0.014 0.000 1.143 86 D CA 1.786 55.816 54.000 0.049 0.000 0.700 86 D CB -1.358 39.515 40.800 0.122 0.000 1.076 86 D HN 0.727 nan 8.370 nan 0.000 0.430 87 S N -2.352 113.348 115.700 -0.000 0.000 3.490 87 S HA -0.262 4.209 4.470 0.000 0.000 0.301 87 S C 0.421 174.951 174.600 -0.117 0.000 1.233 87 S CA 1.457 59.635 58.200 -0.037 0.000 0.914 87 S CB -0.726 62.453 63.200 -0.034 0.000 1.047 87 S HN 0.565 nan 8.310 nan 0.000 0.602 88 M N 0.083 119.598 119.600 -0.143 0.000 2.572 88 M HA 0.563 5.043 4.480 0.000 0.000 0.299 88 M C -0.539 175.690 176.300 -0.119 0.000 1.205 88 M CA -0.537 54.498 55.300 -0.442 0.000 0.876 88 M CB 2.007 34.130 32.600 -0.795 0.000 1.728 88 M HN 0.081 nan 8.290 nan 0.000 0.458 89 I N 1.000 121.564 120.570 -0.010 0.000 2.353 89 I HA 0.277 4.447 4.170 0.000 0.000 0.293 89 I C -1.336 174.792 176.117 0.019 0.000 0.992 89 I CA -0.060 61.302 61.300 0.103 0.000 1.268 89 I CB 0.977 39.036 38.000 0.097 0.000 1.387 89 I HN 0.516 nan 8.210 nan 0.000 0.478 90 W N 4.563 125.831 121.300 -0.054 0.000 2.606 90 W HA 0.382 5.042 4.660 -0.000 0.000 0.332 90 W C -0.550 175.887 176.519 -0.137 0.000 1.052 90 W CA -0.575 56.717 57.345 -0.089 0.000 1.223 90 W CB 0.927 30.302 29.460 -0.141 0.000 1.383 90 W HN 0.287 nan 8.180 nan 0.000 0.524 91 D N 2.488 122.929 120.400 0.069 0.000 2.347 91 D HA 0.291 4.931 4.640 0.000 0.000 0.235 91 D C -0.452 175.759 176.300 -0.148 0.000 1.149 91 D CA 0.062 54.024 54.000 -0.064 0.000 0.850 91 D CB 0.742 41.513 40.800 -0.049 0.000 1.061 91 D HN 0.147 nan 8.370 nan 0.000 0.487 92 c N 1.541 119.882 118.600 -0.432 0.000 2.470 92 c HA 0.702 5.272 4.570 0.000 0.000 0.341 92 c C 0.471 174.222 174.090 -0.565 0.000 1.190 92 c CA -0.502 55.464 56.329 -0.605 0.000 1.904 92 c CB 1.747 43.580 42.510 -1.128 0.000 2.354 92 c HN 0.492 nan 8.230 nan 0.000 0.509 93 T N 0.728 115.093 114.554 -0.314 0.000 2.879 93 T HA 0.269 4.620 4.350 0.000 0.000 0.290 93 T C -0.576 174.109 174.700 -0.025 0.000 0.993 93 T CA -0.249 61.774 62.100 -0.129 0.000 0.975 93 T CB 1.072 69.903 68.868 -0.063 0.000 0.981 93 T HN 0.877 nan 8.240 nan 0.000 0.439 94 c N 5.956 124.596 118.600 0.067 0.000 2.555 94 c HA 0.372 4.942 4.570 0.000 0.000 0.385 94 c C 1.629 175.761 174.090 0.071 0.000 1.296 94 c CA -0.565 55.827 56.329 0.105 0.000 1.757 94 c CB -1.953 40.657 42.510 0.165 0.000 2.445 94 c HN 0.836 nan 8.230 nan 0.000 0.571 95 I N 4.729 125.334 120.570 0.058 0.000 2.810 95 I HA 0.222 4.392 4.170 0.000 0.000 0.262 95 I C 2.140 178.287 176.117 0.050 0.000 1.131 95 I CA 1.753 63.080 61.300 0.044 0.000 1.453 95 I CB -1.623 36.395 38.000 0.031 0.000 1.161 95 I HN 1.037 nan 8.210 nan 0.000 0.444 96 G N 1.506 110.341 108.800 0.059 0.000 5.356 96 G HA2 -0.358 3.602 3.960 0.000 0.000 0.309 96 G HA3 -0.358 3.602 3.960 0.000 0.000 0.309 96 G C 1.009 175.936 174.900 0.044 0.000 1.451 96 G CA 0.963 46.097 45.100 0.057 0.000 0.978 96 G HN 1.093 nan 8.290 nan 0.000 0.771 97 A N 0.227 123.069 122.820 0.036 0.000 2.744 97 A HA 0.337 4.657 4.320 0.000 0.000 0.300 97 A C 2.362 179.962 177.584 0.027 0.000 1.512 97 A CA 1.833 53.887 52.037 0.029 0.000 0.851 97 A CB -1.569 17.447 19.000 0.026 0.000 0.987 97 A HN 3.132 nan 8.150 nan 0.000 0.507 98 G N -2.322 106.496 108.800 0.029 0.000 2.179 98 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 98 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 98 G C 0.405 175.322 174.900 0.028 0.000 0.977 98 G CA 0.982 46.098 45.100 0.026 0.000 0.641 98 G HN 1.521 nan 8.290 nan 0.000 0.533 99 R N -0.918 119.602 120.500 0.034 0.000 2.563 99 R HA 0.450 4.790 4.340 0.000 0.000 0.443 99 R C 1.460 177.790 176.300 0.050 0.000 0.956 99 R CA 0.285 56.407 56.100 0.037 0.000 1.141 99 R CB 0.527 30.846 30.300 0.031 0.000 1.553 99 R HN 1.269 nan 8.270 nan 0.000 0.577 100 G N 2.336 111.171 108.800 0.059 0.000 2.283 100 G HA2 -0.390 3.570 3.960 0.000 0.000 0.280 100 G HA3 -0.390 3.570 3.960 0.000 0.000 0.280 100 G C 0.041 174.990 174.900 0.082 0.000 1.029 100 G CA 0.517 45.666 45.100 0.081 0.000 0.840 100 G HN 0.364 nan 8.290 nan 0.000 0.505 101 R N -0.204 120.334 120.500 0.063 0.000 2.449 101 R HA 0.419 4.760 4.340 0.000 0.000 0.296 101 R C 0.362 176.696 176.300 0.056 0.000 1.047 101 R CA -0.159 55.972 56.100 0.052 0.000 1.018 101 R CB 0.092 30.415 30.300 0.037 0.000 0.962 101 R HN 0.331 nan 8.270 nan 0.000 0.428 102 I N 2.425 123.024 120.570 0.049 0.000 2.412 102 I HA 0.135 4.305 4.170 0.000 0.000 0.296 102 I C 0.129 176.245 176.117 -0.003 0.000 0.987 102 I CA -0.483 60.839 61.300 0.036 0.000 1.180 102 I CB 1.981 40.017 38.000 0.059 0.000 1.340 102 I HN 0.515 nan 8.210 nan 0.000 0.455 103 S N 4.950 120.635 115.700 -0.025 0.000 2.451 103 S HA 0.566 5.036 4.470 0.000 0.000 0.301 103 S C -0.835 173.728 174.600 -0.062 0.000 1.116 103 S CA -0.387 57.795 58.200 -0.030 0.000 1.093 103 S CB 0.581 63.774 63.200 -0.012 0.000 1.017 103 S HN 0.675 nan 8.310 nan 0.000 0.482 104 c N 2.811 121.392 118.600 -0.030 0.000 2.563 104 c HA 0.893 5.463 4.570 0.000 0.000 0.314 104 c C 0.134 174.391 174.090 0.279 0.000 1.199 104 c CA -0.623 55.730 56.329 0.039 0.000 1.564 104 c CB 1.314 43.768 42.510 -0.094 0.000 2.173 104 c HN 0.869 nan 8.230 nan 0.000 0.485 105 T N 1.413 116.164 114.554 0.329 0.000 2.956 105 T HA 0.573 4.923 4.350 0.000 0.000 0.312 105 T C -0.004 174.690 174.700 -0.011 0.000 1.151 105 T CA -0.452 61.774 62.100 0.210 0.000 1.024 105 T CB 0.755 69.666 68.868 0.071 0.000 1.140 105 T HN 0.667 nan 8.240 nan 0.000 0.473 106 I N 1.847 122.229 120.570 -0.313 0.000 3.914 106 I HA 0.529 4.699 4.170 0.000 0.000 0.333 106 I C 1.751 177.765 176.117 -0.172 0.000 1.449 106 I CA -0.460 60.602 61.300 -0.396 0.000 1.135 106 I CB 0.095 37.624 38.000 -0.785 0.000 1.073 106 I HN 0.512 nan 8.210 nan 0.000 0.401 107 A N 1.713 124.475 122.820 -0.097 0.000 2.066 107 A HA -0.017 4.303 4.320 0.000 0.000 0.218 107 A C 1.485 179.050 177.584 -0.031 0.000 1.157 107 A CA 1.196 53.205 52.037 -0.046 0.000 0.670 107 A CB -0.829 18.160 19.000 -0.018 0.000 0.804 107 A HN 0.642 nan 8.150 nan 0.000 0.453 108 N N -0.804 117.874 118.700 -0.036 0.000 2.251 108 N HA 0.187 4.927 4.740 0.000 0.000 0.217 108 N C -0.027 175.464 175.510 -0.033 0.000 1.124 108 N CA -0.096 52.939 53.050 -0.024 0.000 0.843 108 N CB 0.475 38.950 38.487 -0.019 0.000 1.024 108 N HN 0.356 nan 8.380 nan 0.000 0.501 109 R N -0.542 119.926 120.500 -0.054 0.000 2.888 109 R HA 0.615 4.955 4.340 0.000 0.000 0.264 109 R C -1.148 175.107 176.300 -0.075 0.000 1.045 109 R CA -0.758 55.278 56.100 -0.106 0.000 0.962 109 R CB 1.439 31.603 30.300 -0.226 0.000 1.210 109 R HN 0.006 nan 8.270 nan 0.000 0.479 110 c N 0.046 118.586 118.600 -0.102 0.000 2.562 110 c HA 0.558 5.128 4.570 0.000 0.000 0.332 110 c C -0.746 173.180 174.090 -0.274 0.000 1.201 110 c CA -0.790 55.541 56.329 0.003 0.000 1.803 110 c CB 1.014 43.661 42.510 0.229 0.000 2.328 110 c HN 0.773 nan 8.230 nan 0.000 0.500 111 H N 0.528 119.674 119.070 0.126 0.000 2.924 111 H HA 0.575 5.131 4.556 0.000 0.000 0.333 111 H C -0.907 174.455 175.328 0.056 0.000 0.979 111 H CA 0.062 56.131 56.048 0.034 0.000 1.326 111 H CB 1.285 31.020 29.762 -0.045 0.000 1.600 111 H HN 0.643 nan 8.280 nan 0.000 0.520 112 E N 1.650 121.893 120.200 0.073 0.000 2.311 112 E HA 0.446 4.797 4.350 0.000 0.000 0.281 112 E C 0.342 176.903 176.600 -0.065 0.000 0.905 112 E CA 0.030 56.399 56.400 -0.052 0.000 0.778 112 E CB 1.207 30.668 29.700 -0.399 0.000 1.240 112 E HN 0.783 nan 8.360 nan 0.000 0.410 113 G N 2.749 111.514 108.800 -0.059 0.000 2.198 113 G HA2 -0.036 3.924 3.960 0.000 0.000 0.260 113 G HA3 -0.036 3.924 3.960 0.000 0.000 0.260 113 G C 1.027 175.884 174.900 -0.071 0.000 1.025 113 G CA 0.984 46.045 45.100 -0.065 0.000 0.769 113 G HN 1.828 nan 8.290 nan 0.000 0.507 114 G N -2.158 106.608 108.800 -0.056 0.000 2.162 114 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 114 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 114 G C 0.216 175.041 174.900 -0.124 0.000 0.976 114 G CA 1.127 46.187 45.100 -0.068 0.000 0.655 114 G HN 1.227 nan 8.290 nan 0.000 0.533 115 Q N 0.090 119.766 119.800 -0.206 0.000 2.309 115 Q HA 0.604 4.945 4.340 0.000 0.000 0.264 115 Q C -0.422 175.283 176.000 -0.490 0.000 1.008 115 Q CA -0.382 55.163 55.803 -0.430 0.000 0.853 115 Q CB 1.963 30.243 28.738 -0.762 0.000 1.314 115 Q HN 0.236 nan 8.270 nan 0.000 0.448 116 S N 1.966 117.368 115.700 -0.497 0.000 2.452 116 S HA 0.513 4.984 4.470 0.000 0.000 0.284 116 S C -1.237 172.889 174.600 -0.790 0.000 1.171 116 S CA -0.306 57.542 58.200 -0.587 0.000 1.064 116 S CB 0.049 63.120 63.200 -0.214 0.000 0.967 116 S HN 0.340 nan 8.310 nan 0.000 0.484 117 Y N 2.943 122.954 120.300 -0.483 0.000 2.446 117 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 117 Y C 0.606 176.368 175.900 -0.229 0.000 1.055 117 Y CA -0.953 56.942 58.100 -0.342 0.000 1.101 117 Y CB 1.259 39.503 38.460 -0.361 0.000 1.221 117 Y HN 0.470 nan 8.280 nan 0.000 0.460 118 K N 2.216 122.635 120.400 0.030 0.000 2.098 118 K HA 0.438 4.758 4.320 0.000 0.000 0.261 118 K C -0.544 176.098 176.600 0.070 0.000 0.987 118 K CA -0.712 55.585 56.287 0.017 0.000 0.916 118 K CB 1.204 33.708 32.500 0.007 0.000 1.039 118 K HN 0.543 nan 8.250 nan 0.000 0.455 119 I N 1.796 122.394 120.570 0.046 0.000 2.826 119 I HA -0.199 3.971 4.170 0.000 0.000 0.295 119 I C 1.328 177.484 176.117 0.065 0.000 1.213 119 I CA 1.426 62.761 61.300 0.058 0.000 1.436 119 I CB -0.041 37.979 38.000 0.033 0.000 1.348 119 I HN 1.076 nan 8.210 nan 0.000 0.570 120 G N 3.935 112.782 108.800 0.079 0.000 2.195 120 G HA2 -0.206 3.755 3.960 0.000 0.000 0.224 120 G HA3 -0.206 3.755 3.960 0.000 0.000 0.224 120 G C -0.007 174.954 174.900 0.102 0.000 0.990 120 G CA -0.414 44.727 45.100 0.068 0.000 0.639 120 G HN 0.587 nan 8.290 nan 0.000 0.514 121 D N 1.552 122.048 120.400 0.160 0.000 2.399 121 D HA 0.522 5.162 4.640 0.000 0.000 0.241 121 D C 0.945 177.424 176.300 0.299 0.000 1.133 121 D CA 1.399 55.543 54.000 0.241 0.000 0.890 121 D CB 1.270 42.261 40.800 0.319 0.000 1.201 121 D HN 0.559 nan 8.370 nan 0.000 0.432 122 T N -1.001 113.732 114.554 0.299 0.000 2.900 122 T HA 0.772 5.122 4.350 0.000 0.000 0.295 122 T C -1.102 173.836 174.700 0.396 0.000 1.044 122 T CA -1.071 61.141 62.100 0.186 0.000 0.995 122 T CB 1.069 69.955 68.868 0.031 0.000 1.072 122 T HN 0.585 nan 8.240 nan 0.000 0.473 123 W N 0.472 121.723 121.300 -0.081 0.000 3.137 123 W HA 0.821 5.481 4.660 -0.000 0.000 0.324 123 W C -1.431 175.058 176.519 -0.050 0.000 1.253 123 W CA -1.375 55.942 57.345 -0.046 0.000 1.183 123 W CB 1.293 30.738 29.460 -0.026 0.000 1.424 123 W HN 0.768 nan 8.180 nan 0.000 0.566 124 R N 1.963 122.512 120.500 0.082 0.000 2.670 124 R HA 0.775 5.115 4.340 0.000 0.000 0.289 124 R C -0.644 175.689 176.300 0.055 0.000 0.965 124 R CA -1.160 54.930 56.100 -0.017 0.000 0.899 124 R CB 2.243 32.546 30.300 0.006 0.000 1.173 124 R HN 0.752 nan 8.270 nan 0.000 0.456 125 R N 0.830 121.336 120.500 0.009 0.000 2.690 125 R HA 0.483 4.823 4.340 0.000 0.000 0.269 125 R C -3.233 173.066 176.300 -0.001 0.000 1.037 125 R CA -2.119 53.999 56.100 0.030 0.000 0.877 125 R CB 1.370 31.710 30.300 0.066 0.000 1.255 125 R HN 0.301 nan 8.270 nan 0.000 0.467 126 P HA 0.070 nan 4.420 nan 0.000 0.278 126 P C -1.000 176.258 177.300 -0.069 0.000 1.238 126 P CA -0.303 62.782 63.100 -0.026 0.000 0.794 126 P CB 0.477 32.166 31.700 -0.019 0.000 0.955 127 H N 3.456 122.358 119.070 -0.280 0.000 2.964 127 H HA -0.019 4.537 4.556 0.000 0.000 0.328 127 H C 0.997 176.171 175.328 -0.256 0.000 1.030 127 H CA 0.687 56.515 56.048 -0.366 0.000 1.445 127 H CB 0.659 29.882 29.762 -0.898 0.000 1.449 127 H HN 0.408 nan 8.280 nan 0.000 0.581 128 E N 2.991 123.000 120.200 -0.318 0.000 2.268 128 E HA -0.074 4.276 4.350 0.000 0.000 0.195 128 E C 1.159 177.738 176.600 -0.035 0.000 0.995 128 E CA 0.921 57.233 56.400 -0.146 0.000 0.836 128 E CB 0.345 29.950 29.700 -0.158 0.000 0.763 128 E HN 0.646 nan 8.360 nan 0.000 0.491 129 T N -1.260 113.357 114.554 0.104 0.000 3.085 129 T HA 0.096 4.446 4.350 0.000 0.000 0.241 129 T C 1.715 176.478 174.700 0.106 0.000 0.988 129 T CA 0.640 62.822 62.100 0.136 0.000 1.117 129 T CB 0.038 69.018 68.868 0.186 0.000 0.978 129 T HN 0.258 nan 8.240 nan 0.000 0.454 130 G N 0.410 109.263 108.800 0.088 0.000 2.443 130 G HA2 0.246 4.207 3.960 0.000 0.000 0.219 130 G HA3 0.246 4.207 3.960 0.000 0.000 0.219 130 G C 1.371 176.204 174.900 -0.111 0.000 1.131 130 G CA 1.018 46.010 45.100 -0.180 0.000 0.775 130 G HN 0.841 nan 8.290 nan 0.000 0.547 131 G N -1.203 107.503 108.800 -0.156 0.000 2.205 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 131 G C 0.438 175.326 174.900 -0.021 0.000 0.980 131 G CA 0.737 45.804 45.100 -0.056 0.000 0.632 131 G HN 1.146 nan 8.290 nan 0.000 0.533 132 Y N -0.889 119.431 120.300 0.033 0.000 2.300 132 Y HA 0.809 5.360 4.550 0.000 0.000 0.328 132 Y C 0.638 176.563 175.900 0.041 0.000 1.270 132 Y CA -1.760 56.350 58.100 0.016 0.000 1.352 132 Y CB 0.541 38.986 38.460 -0.024 0.000 1.286 132 Y HN 0.170 nan 8.280 nan 0.000 0.536 133 M N 2.800 122.535 119.600 0.225 0.000 2.243 133 M HA 0.431 4.911 4.480 0.000 0.000 0.341 133 M C -1.664 174.731 176.300 0.157 0.000 1.130 133 M CA -0.270 55.105 55.300 0.126 0.000 1.162 133 M CB 0.057 32.706 32.600 0.081 0.000 1.497 133 M HN 0.744 nan 8.290 nan 0.000 0.456 134 L N 2.776 124.040 121.223 0.070 0.000 2.354 134 L HA 0.586 4.926 4.340 0.000 0.000 0.264 134 L C -0.649 176.185 176.870 -0.059 0.000 1.008 134 L CA -0.714 54.151 54.840 0.041 0.000 0.819 134 L CB 2.133 44.208 42.059 0.026 0.000 1.339 134 L HN 0.643 nan 8.230 nan 0.000 0.420 135 E N 0.944 121.086 120.200 -0.096 0.000 2.176 135 E HA 0.470 4.820 4.350 0.000 0.000 0.267 135 E C -1.638 174.767 176.600 -0.325 0.000 0.893 135 E CA -0.555 55.730 56.400 -0.192 0.000 0.761 135 E CB 1.615 31.241 29.700 -0.124 0.000 1.133 135 E HN 0.579 nan 8.360 nan 0.000 0.409 136 c N 3.306 121.515 118.600 -0.651 0.000 2.435 136 c HA 0.733 5.303 4.570 0.000 0.000 0.333 136 c C -0.555 172.895 174.090 -1.067 0.000 1.202 136 c CA -0.622 55.091 56.329 -1.025 0.000 1.830 136 c CB 0.975 42.323 42.510 -1.937 0.000 2.326 136 c HN 0.516 nan 8.230 nan 0.000 0.507 137 V N 1.551 121.048 119.914 -0.695 0.000 2.733 137 V HA 0.345 4.465 4.120 0.000 0.000 0.306 137 V C -0.373 175.686 176.094 -0.058 0.000 1.084 137 V CA -0.560 61.544 62.300 -0.328 0.000 0.905 137 V CB 1.804 33.537 31.823 -0.149 0.000 1.010 137 V HN 1.056 nan 8.190 nan 0.000 0.424 138 c N 6.109 124.802 118.600 0.155 0.000 2.322 138 c HA 0.449 5.019 4.570 0.000 0.000 0.343 138 c C 1.530 175.694 174.090 0.124 0.000 1.190 138 c CA -0.219 56.251 56.329 0.234 0.000 1.704 138 c CB -1.501 41.170 42.510 0.269 0.000 2.293 138 c HN 0.915 nan 8.230 nan 0.000 0.523 139 L N 5.302 126.582 121.223 0.094 0.000 2.202 139 L HA 0.269 4.609 4.340 0.000 0.000 0.205 139 L C 2.243 179.136 176.870 0.039 0.000 1.083 139 L CA 1.140 56.007 54.840 0.044 0.000 0.790 139 L CB -0.761 41.303 42.059 0.009 0.000 0.942 139 L HN 1.029 nan 8.230 nan 0.000 0.452 140 G N 0.158 108.989 108.800 0.052 0.000 4.163 140 G HA2 -0.388 3.572 3.960 0.000 0.000 0.300 140 G HA3 -0.388 3.572 3.960 0.000 0.000 0.300 140 G C 0.445 175.351 174.900 0.010 0.000 1.488 140 G CA 0.164 45.285 45.100 0.034 0.000 1.052 140 G HN 0.338 nan 8.290 nan 0.000 0.687 141 N N 1.070 119.772 118.700 0.003 0.000 2.725 141 N HA -0.109 4.631 4.740 0.000 0.000 0.249 141 N C 1.704 177.209 175.510 -0.008 0.000 1.103 141 N CA 2.747 55.793 53.050 -0.007 0.000 0.707 141 N CB -1.532 36.945 38.487 -0.016 0.000 1.043 141 N HN 2.574 nan 8.380 nan 0.000 0.553 142 G N -0.157 108.640 108.800 -0.005 0.000 2.184 142 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 142 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 142 G C 0.397 175.292 174.900 -0.008 0.000 0.975 142 G CA 1.161 46.257 45.100 -0.006 0.000 0.642 142 G HN 0.779 nan 8.290 nan 0.000 0.536 143 K N -1.107 119.289 120.400 -0.006 0.000 2.625 143 K HA 0.483 4.803 4.320 0.000 0.000 0.190 143 K C 1.204 177.810 176.600 0.011 0.000 1.174 143 K CA 0.488 56.772 56.287 -0.006 0.000 1.103 143 K CB 0.369 32.858 32.500 -0.018 0.000 0.900 143 K HN 1.608 nan 8.250 nan 0.000 0.540 144 G N 1.815 110.634 108.800 0.031 0.000 2.160 144 G HA2 -0.354 3.606 3.960 0.000 0.000 0.251 144 G HA3 -0.354 3.606 3.960 0.000 0.000 0.251 144 G C -0.297 174.674 174.900 0.118 0.000 1.008 144 G CA 0.731 45.886 45.100 0.091 0.000 0.724 144 G HN 0.637 nan 8.290 nan 0.000 0.514 145 E N 0.683 120.903 120.200 0.033 0.000 2.324 145 E HA 0.383 4.734 4.350 0.000 0.000 0.271 145 E C 0.822 177.441 176.600 0.032 0.000 1.028 145 E CA -0.749 55.615 56.400 -0.061 0.000 0.890 145 E CB 0.227 29.877 29.700 -0.083 0.000 1.004 145 E HN 0.498 nan 8.360 nan 0.000 0.431 146 W N 2.991 124.296 121.300 0.009 0.000 2.882 146 W HA 0.561 5.221 4.660 0.000 0.000 0.345 146 W C -1.278 175.207 176.519 -0.057 0.000 1.125 146 W CA -1.006 56.331 57.345 -0.012 0.000 1.167 146 W CB 0.679 30.178 29.460 0.066 0.000 1.431 146 W HN 0.478 nan 8.180 nan 0.000 0.543 147 T N -0.822 113.841 114.554 0.181 0.000 2.906 147 T HA 0.646 4.996 4.350 0.000 0.000 0.295 147 T C -1.300 173.494 174.700 0.156 0.000 1.061 147 T CA -0.447 61.702 62.100 0.082 0.000 1.000 147 T CB 1.611 70.456 68.868 -0.039 0.000 1.103 147 T HN 0.609 nan 8.240 nan 0.000 0.486 148 c N 2.013 120.711 118.600 0.163 0.000 2.397 148 c HA 0.747 5.317 4.570 0.000 0.000 0.325 148 c C -0.190 173.927 174.090 0.044 0.000 1.201 148 c CA -0.860 55.487 56.329 0.030 0.000 1.377 148 c CB 0.730 43.278 42.510 0.064 0.000 2.038 148 c HN 1.045 nan 8.230 nan 0.000 0.457 149 K N 3.565 123.962 120.400 -0.005 0.000 2.292 149 K HA 0.504 4.824 4.320 0.000 0.000 0.257 149 K C -2.768 173.859 176.600 0.046 0.000 0.940 149 K CA -1.516 54.784 56.287 0.020 0.000 0.811 149 K CB 1.623 34.112 32.500 -0.018 0.000 1.120 149 K HN 0.267 nan 8.250 nan 0.000 0.428 150 P HA 0.006 nan 4.420 nan 0.000 0.265 150 P C -0.603 176.711 177.300 0.023 0.000 1.193 150 P CA 0.163 63.324 63.100 0.102 0.000 0.765 150 P CB 0.307 32.004 31.700 -0.005 0.000 0.823 151 I N 0.000 120.591 120.570 0.035 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.302 61.300 0.003 0.000 1.566 151 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494