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 1qav_1_A DATA FIRST_RESID 75 DATA SEQUENCE GSLQRRRVTV RKADAGGLGI SIKGGRENKM PILISKIFKG LAADQTEALF DATA SEQUENCE VGDAILSVNG EDLSSATHDE AVQALKKTGK EVVLEVKYMK 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G C 0.000 174.910 174.900 0.016 0.000 0.946 75 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 76 S N -0.192 115.536 115.700 0.046 0.000 2.593 76 S HA 0.655 5.125 4.470 0.000 0.000 0.297 76 S C 0.775 175.445 174.600 0.117 0.000 1.112 76 S CA -0.804 57.437 58.200 0.069 0.000 1.043 76 S CB 1.256 64.495 63.200 0.065 0.000 1.054 76 S HN 0.545 nan 8.310 nan 0.000 0.516 77 L N 2.397 123.671 121.223 0.084 0.000 2.728 77 L HA 0.307 4.647 4.340 0.000 0.000 0.238 77 L C 0.780 177.681 176.870 0.052 0.000 1.143 77 L CA -0.052 54.830 54.840 0.070 0.000 0.937 77 L CB 0.033 42.080 42.059 -0.019 0.000 1.225 77 L HN 0.623 nan 8.230 nan 0.000 0.507 78 Q N -0.048 119.786 119.800 0.057 0.000 2.169 78 Q HA 0.354 4.694 4.340 0.000 0.000 0.234 78 Q C 0.008 176.042 176.000 0.058 0.000 0.980 78 Q CA -0.806 55.023 55.803 0.045 0.000 0.941 78 Q CB 1.284 30.042 28.738 0.034 0.000 1.199 78 Q HN 0.061 nan 8.270 nan 0.000 0.496 79 R N 0.964 121.491 120.500 0.045 0.000 2.489 79 R HA 0.100 4.440 4.340 0.000 0.000 0.287 79 R C -0.712 175.617 176.300 0.048 0.000 1.053 79 R CA 0.418 56.546 56.100 0.046 0.000 1.036 79 R CB 0.420 30.739 30.300 0.033 0.000 0.966 79 R HN 0.501 nan 8.270 nan 0.000 0.432 80 R N 3.349 123.881 120.500 0.054 0.000 2.803 80 R HA 0.403 4.743 4.340 0.000 0.000 0.276 80 R C -0.653 175.670 176.300 0.039 0.000 0.978 80 R CA -1.065 55.066 56.100 0.052 0.000 0.939 80 R CB 2.091 32.435 30.300 0.072 0.000 1.179 80 R HN 0.478 nan 8.270 nan 0.000 0.472 81 R N 1.549 122.067 120.500 0.030 0.000 2.437 81 R HA 0.499 4.839 4.340 0.000 0.000 0.310 81 R C -1.463 174.845 176.300 0.014 0.000 0.955 81 R CA -0.534 55.578 56.100 0.020 0.000 0.851 81 R CB 1.600 31.909 30.300 0.015 0.000 1.161 81 R HN 0.402 nan 8.270 nan 0.000 0.446 82 V N 3.273 123.191 119.914 0.006 0.000 2.623 82 V HA 0.322 4.443 4.120 0.000 0.000 0.304 82 V C -0.501 175.587 176.094 -0.010 0.000 1.054 82 V CA -0.754 61.543 62.300 -0.005 0.000 0.882 82 V CB 2.338 34.152 31.823 -0.016 0.000 1.002 82 V HN 0.809 nan 8.190 nan 0.000 0.424 83 T N 4.375 118.922 114.554 -0.012 0.000 2.744 83 T HA 0.522 4.872 4.350 0.000 0.000 0.291 83 T C -0.239 174.450 174.700 -0.018 0.000 0.957 83 T CA -0.230 61.862 62.100 -0.012 0.000 1.002 83 T CB 1.266 70.129 68.868 -0.009 0.000 0.919 83 T HN 0.357 nan 8.240 nan 0.000 0.468 84 V N 5.478 125.380 119.914 -0.019 0.000 2.394 84 V HA 0.463 4.583 4.120 0.000 0.000 0.282 84 V C 0.285 176.368 176.094 -0.019 0.000 1.031 84 V CA -0.829 61.458 62.300 -0.023 0.000 0.881 84 V CB 1.341 33.150 31.823 -0.024 0.000 0.982 84 V HN 0.708 nan 8.190 nan 0.000 0.451 85 R N 4.772 125.260 120.500 -0.020 0.000 2.337 85 R HA 0.503 4.843 4.340 0.000 0.000 0.319 85 R C -0.525 175.764 176.300 -0.019 0.000 0.954 85 R CA -0.661 55.428 56.100 -0.017 0.000 0.840 85 R CB 1.960 32.251 30.300 -0.015 0.000 1.164 85 R HN 0.827 nan 8.270 nan 0.000 0.472 86 K N 0.845 121.233 120.400 -0.020 0.000 2.340 86 K HA 0.806 5.126 4.320 0.000 0.000 0.244 86 K C -1.062 175.525 176.600 -0.022 0.000 0.973 86 K CA -0.885 55.388 56.287 -0.022 0.000 0.828 86 K CB 2.224 34.708 32.500 -0.027 0.000 1.226 86 K HN 0.400 nan 8.250 nan 0.000 0.437 87 A N 0.954 123.760 122.820 -0.023 0.000 2.313 87 A HA 0.294 4.614 4.320 0.000 0.000 0.323 87 A C 0.094 177.662 177.584 -0.027 0.000 1.133 87 A CA -0.738 51.285 52.037 -0.022 0.000 0.847 87 A CB 0.814 19.802 19.000 -0.020 0.000 1.308 87 A HN 0.910 nan 8.150 nan 0.000 0.475 88 D N 0.611 120.996 120.400 -0.024 0.000 2.097 88 D HA -0.134 4.506 4.640 0.000 0.000 0.195 88 D C 2.075 178.355 176.300 -0.033 0.000 0.989 88 D CA 1.857 55.840 54.000 -0.028 0.000 0.827 88 D CB -0.260 40.527 40.800 -0.023 0.000 0.966 88 D HN 0.630 nan 8.370 nan 0.000 0.456 89 A N 0.359 123.162 122.820 -0.030 0.000 2.131 89 A HA -0.038 4.282 4.320 0.000 0.000 0.220 89 A C 2.093 179.652 177.584 -0.043 0.000 1.158 89 A CA 2.110 54.128 52.037 -0.032 0.000 0.665 89 A CB -0.385 18.600 19.000 -0.025 0.000 0.795 89 A HN 0.357 nan 8.150 nan 0.000 0.460 90 G N -2.684 106.088 108.800 -0.047 0.000 2.826 90 G HA2 0.471 4.431 3.960 0.000 0.000 0.197 90 G HA3 0.471 4.431 3.960 0.000 0.000 0.197 90 G C 0.973 175.825 174.900 -0.080 0.000 1.072 90 G CA 0.719 45.782 45.100 -0.062 0.000 0.733 90 G HN 1.697 nan 8.290 nan 0.000 0.674 91 G N -0.074 108.688 108.800 -0.063 0.000 2.741 91 G HA2 -0.205 3.755 3.960 0.000 0.000 0.222 91 G HA3 -0.205 3.755 3.960 0.000 0.000 0.222 91 G C 0.850 175.714 174.900 -0.060 0.000 1.364 91 G CA -0.122 44.939 45.100 -0.066 0.000 0.866 91 G HN 0.599 nan 8.290 nan 0.000 0.555 92 L N 1.138 122.329 121.223 -0.054 0.000 2.083 92 L HA 0.216 4.556 4.340 0.000 0.000 0.209 92 L C 2.472 179.328 176.870 -0.025 0.000 1.083 92 L CA 1.632 56.451 54.840 -0.034 0.000 0.752 92 L CB -0.697 41.347 42.059 -0.024 0.000 0.899 92 L HN 2.343 nan 8.230 nan 0.000 0.433 93 G N 1.162 109.927 108.800 -0.059 0.000 2.248 93 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 93 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 93 G C -0.058 174.957 174.900 0.191 0.000 1.082 93 G CA 0.454 45.538 45.100 -0.026 0.000 0.863 93 G HN 0.490 nan 8.290 nan 0.000 0.495 94 I N -4.051 116.615 120.570 0.159 0.000 3.191 94 I HA 0.904 5.074 4.170 0.000 0.000 0.313 94 I C -0.267 176.011 176.117 0.269 0.000 1.193 94 I CA -1.359 60.096 61.300 0.257 0.000 0.968 94 I CB 2.081 40.146 38.000 0.108 0.000 1.262 94 I HN 0.010 nan 8.210 nan 0.000 0.456 95 S N 2.863 118.714 115.700 0.252 0.000 2.536 95 S HA 0.819 5.289 4.470 0.000 0.000 0.298 95 S C -0.539 174.130 174.600 0.116 0.000 1.083 95 S CA -0.669 57.651 58.200 0.199 0.000 0.995 95 S CB 1.926 65.254 63.200 0.213 0.000 1.058 95 S HN 0.686 nan 8.310 nan 0.000 0.488 96 I N -0.713 119.921 120.570 0.106 0.000 2.828 96 I HA 0.739 4.909 4.170 0.000 0.000 0.302 96 I C -1.133 175.087 176.117 0.172 0.000 1.101 96 I CA -0.917 60.435 61.300 0.086 0.000 1.031 96 I CB 2.069 40.072 38.000 0.005 0.000 1.231 96 I HN 0.374 nan 8.210 nan 0.000 0.427 97 K N 2.247 122.743 120.400 0.159 0.000 2.433 97 K HA 0.858 5.178 4.320 0.000 0.000 0.252 97 K C -0.355 176.364 176.600 0.198 0.000 1.015 97 K CA -0.473 55.942 56.287 0.214 0.000 0.860 97 K CB 2.177 34.745 32.500 0.113 0.000 1.359 97 K HN 1.181 nan 8.250 nan 0.000 0.452 98 G N -0.657 108.271 108.800 0.213 0.000 2.631 98 G HA2 0.283 4.243 3.960 0.000 0.000 0.504 98 G HA3 0.283 4.243 3.960 0.000 0.000 0.504 98 G C -0.455 174.572 174.900 0.212 0.000 1.306 98 G CA -0.552 44.644 45.100 0.161 0.000 0.897 98 G HN 1.117 nan 8.290 nan 0.000 0.520 99 G N -1.711 107.159 108.800 0.116 0.000 2.307 99 G HA2 0.580 4.540 3.960 0.000 0.000 0.348 99 G HA3 0.580 4.540 3.960 0.000 0.000 0.348 99 G C 0.425 175.363 174.900 0.064 0.000 1.603 99 G CA 0.479 45.638 45.100 0.098 0.000 0.961 99 G HN 2.062 nan 8.290 nan 0.000 0.686 100 R N 0.164 120.692 120.500 0.046 0.000 2.189 100 R HA -0.034 4.306 4.340 0.000 0.000 0.223 100 R C 1.859 178.178 176.300 0.031 0.000 1.092 100 R CA 2.007 58.127 56.100 0.033 0.000 0.989 100 R CB -0.133 30.182 30.300 0.025 0.000 0.876 100 R HN 0.583 nan 8.270 nan 0.000 0.457 101 E N 2.160 122.382 120.200 0.037 0.000 2.338 101 E HA -0.195 4.155 4.350 0.000 0.000 0.197 101 E C -0.110 176.505 176.600 0.024 0.000 1.007 101 E CA 1.451 57.868 56.400 0.029 0.000 0.849 101 E CB -0.276 29.443 29.700 0.031 0.000 0.774 101 E HN 0.814 nan 8.360 nan 0.000 0.506 102 N N -0.584 118.133 118.700 0.029 0.000 2.291 102 N HA 0.162 4.902 4.740 0.000 0.000 0.244 102 N C 0.117 175.641 175.510 0.023 0.000 1.216 102 N CA 0.413 53.476 53.050 0.022 0.000 0.879 102 N CB 0.731 39.230 38.487 0.021 0.000 1.167 102 N HN 0.209 nan 8.380 nan 0.000 0.515 103 K N 0.138 120.552 120.400 0.024 0.000 3.077 103 K HA -0.223 4.097 4.320 0.000 0.000 0.264 103 K C -0.326 176.289 176.600 0.025 0.000 1.008 103 K CA 1.866 58.166 56.287 0.021 0.000 0.740 103 K CB -2.725 29.785 32.500 0.016 0.000 1.273 103 K HN 0.619 nan 8.250 nan 0.000 0.477 104 M N 0.029 119.648 119.600 0.033 0.000 2.446 104 M HA 0.515 4.995 4.480 0.000 0.000 0.294 104 M C -2.539 173.785 176.300 0.041 0.000 1.158 104 M CA -2.225 53.098 55.300 0.038 0.000 0.899 104 M CB 2.880 35.507 32.600 0.045 0.000 1.687 104 M HN 0.072 nan 8.290 nan 0.000 0.455 105 P HA 0.248 nan 4.420 nan 0.000 0.276 105 P C -0.911 176.414 177.300 0.040 0.000 1.261 105 P CA -0.431 62.691 63.100 0.035 0.000 0.800 105 P CB 0.680 32.401 31.700 0.034 0.000 1.066 106 I N 1.357 121.943 120.570 0.027 0.000 2.436 106 I HA 0.177 4.348 4.170 0.000 0.000 0.289 106 I C 0.676 176.811 176.117 0.030 0.000 1.083 106 I CA 0.089 61.399 61.300 0.016 0.000 1.372 106 I CB -0.921 37.068 38.000 -0.019 0.000 1.408 106 I HN 0.210 nan 8.210 nan 0.000 0.516 107 L N 6.792 128.041 121.223 0.045 0.000 2.342 107 L HA 0.554 4.894 4.340 0.000 0.000 0.271 107 L C 0.081 176.981 176.870 0.050 0.000 1.008 107 L CA -0.786 54.086 54.840 0.053 0.000 0.818 107 L CB 2.390 44.486 42.059 0.062 0.000 1.296 107 L HN 0.332 nan 8.230 nan 0.000 0.427 108 I N 1.516 122.115 120.570 0.048 0.000 2.396 108 I HA 0.022 4.192 4.170 0.000 0.000 0.289 108 I C 1.012 177.156 176.117 0.045 0.000 1.056 108 I CA 0.259 61.586 61.300 0.045 0.000 1.365 108 I CB 1.429 39.452 38.000 0.037 0.000 1.407 108 I HN 0.792 nan 8.210 nan 0.000 0.509 109 S N 4.872 120.601 115.700 0.047 0.000 2.511 109 S HA 0.194 4.664 4.470 0.000 0.000 0.214 109 S C 0.361 174.961 174.600 -0.001 0.000 0.997 109 S CA -0.218 58.001 58.200 0.033 0.000 0.908 109 S CB 0.383 63.611 63.200 0.047 0.000 0.803 109 S HN 0.699 nan 8.310 nan 0.000 0.504 110 K N 0.249 120.646 120.400 -0.004 0.000 2.578 110 K HA 0.548 4.868 4.320 0.000 0.000 0.269 110 K C -2.298 174.275 176.600 -0.045 0.000 0.941 110 K CA -0.684 55.549 56.287 -0.090 0.000 0.847 110 K CB 1.529 33.902 32.500 -0.212 0.000 1.397 110 K HN 0.199 nan 8.250 nan 0.000 0.422 111 I N 4.091 124.597 120.570 -0.106 0.000 2.468 111 I HA 0.298 4.468 4.170 0.000 0.000 0.284 111 I C -0.880 175.209 176.117 -0.047 0.000 1.038 111 I CA -0.795 60.505 61.300 0.001 0.000 1.083 111 I CB 1.041 39.023 38.000 -0.030 0.000 1.223 111 I HN 0.446 nan 8.210 nan 0.000 0.443 112 F N 5.170 125.107 119.950 -0.023 0.000 2.495 112 F HA 0.162 4.689 4.527 0.000 0.000 0.365 112 F C 1.117 176.903 175.800 -0.023 0.000 1.090 112 F CA -0.300 57.690 58.000 -0.018 0.000 1.235 112 F CB 0.394 39.385 39.000 -0.014 0.000 1.119 112 F HN 0.371 nan 8.300 nan 0.000 0.562 113 K N 2.215 122.679 120.400 0.106 0.000 2.491 113 K HA 0.200 4.520 4.320 0.000 0.000 0.279 113 K C 1.200 177.842 176.600 0.070 0.000 1.026 113 K CA 1.051 57.373 56.287 0.058 0.000 1.070 113 K CB -0.086 32.433 32.500 0.031 0.000 0.887 113 K HN 0.948 nan 8.250 nan 0.000 0.481 114 G N 3.163 111.986 108.800 0.038 0.000 2.205 114 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 114 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 114 G C 0.198 175.112 174.900 0.023 0.000 0.980 114 G CA 0.439 45.555 45.100 0.026 0.000 0.632 114 G HN 0.498 nan 8.290 nan 0.000 0.533 115 L N -0.571 120.675 121.223 0.039 0.000 2.567 115 L HA 0.637 4.977 4.340 0.000 0.000 0.238 115 L C 2.391 179.263 176.870 0.003 0.000 1.168 115 L CA -0.280 54.570 54.840 0.018 0.000 0.817 115 L CB 0.182 42.254 42.059 0.021 0.000 1.409 115 L HN 0.138 nan 8.230 nan 0.000 0.502 116 A N 0.448 123.262 122.820 -0.011 0.000 1.903 116 A HA -0.259 4.061 4.320 0.000 0.000 0.219 116 A C 2.277 179.847 177.584 -0.023 0.000 1.191 116 A CA 2.395 54.421 52.037 -0.018 0.000 0.638 116 A CB -0.989 17.998 19.000 -0.023 0.000 0.823 116 A HN 0.883 nan 8.150 nan 0.000 0.451 117 A N -0.431 122.379 122.820 -0.016 0.000 1.873 117 A HA -0.174 4.146 4.320 0.000 0.000 0.215 117 A C 1.883 179.429 177.584 -0.063 0.000 1.186 117 A CA 2.148 54.164 52.037 -0.035 0.000 0.616 117 A CB -0.726 18.267 19.000 -0.013 0.000 0.823 117 A HN 0.543 nan 8.150 nan 0.000 0.442 118 D N -0.576 119.801 120.400 -0.039 0.000 2.144 118 D HA -0.176 4.464 4.640 0.000 0.000 0.199 118 D C 2.037 178.300 176.300 -0.063 0.000 0.984 118 D CA 1.541 55.506 54.000 -0.058 0.000 0.834 118 D CB -0.267 40.523 40.800 -0.016 0.000 0.955 118 D HN 0.585 nan 8.370 nan 0.000 0.465 119 Q N -0.819 118.956 119.800 -0.042 0.000 2.291 119 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 119 Q C 2.049 178.020 176.000 -0.049 0.000 0.976 119 Q CA 1.666 57.447 55.803 -0.037 0.000 0.875 119 Q CB -0.160 28.563 28.738 -0.025 0.000 0.927 119 Q HN 0.506 nan 8.270 nan 0.000 0.450 120 T N -2.005 112.508 114.554 -0.068 0.000 2.995 120 T HA -0.101 4.249 4.350 0.000 0.000 0.269 120 T C 0.588 175.233 174.700 -0.092 0.000 1.091 120 T CA 0.586 62.642 62.100 -0.073 0.000 1.128 120 T CB 0.082 68.900 68.868 -0.084 0.000 0.891 120 T HN 0.195 nan 8.240 nan 0.000 0.492 121 E N 0.217 120.341 120.200 -0.128 0.000 2.539 121 E HA -0.235 4.116 4.350 0.000 0.000 0.253 121 E C 0.523 177.013 176.600 -0.184 0.000 1.145 121 E CA 0.766 57.082 56.400 -0.141 0.000 0.738 121 E CB -1.779 27.887 29.700 -0.057 0.000 1.308 121 E HN 0.870 nan 8.360 nan 0.000 0.409 122 A N -0.393 122.257 122.820 -0.283 0.000 2.701 122 A HA 0.411 4.731 4.320 0.000 0.000 0.241 122 A C 0.331 177.683 177.584 -0.388 0.000 1.231 122 A CA -0.272 51.621 52.037 -0.240 0.000 1.003 122 A CB 0.843 19.796 19.000 -0.079 0.000 1.281 122 A HN 0.066 nan 8.150 nan 0.000 0.600 123 L N -0.105 120.733 121.223 -0.642 0.000 2.354 123 L HA 0.798 5.138 4.340 0.000 0.000 0.269 123 L C -1.140 175.210 176.870 -0.868 0.000 1.005 123 L CA -0.834 53.704 54.840 -0.504 0.000 0.819 123 L CB 2.027 43.947 42.059 -0.231 0.000 1.311 123 L HN 0.241 nan 8.230 nan 0.000 0.423 124 F N -0.077 119.834 119.950 -0.065 0.000 2.613 124 F HA 0.461 4.988 4.527 0.000 0.000 0.310 124 F C -0.046 175.703 175.800 -0.085 0.000 1.085 124 F CA -1.019 56.925 58.000 -0.094 0.000 0.945 124 F CB 1.631 40.533 39.000 -0.164 0.000 1.298 124 F HN -0.065 nan 8.300 nan 0.000 0.455 125 V N 1.706 121.688 119.914 0.113 0.000 2.673 125 V HA 0.361 4.481 4.120 0.000 0.000 0.303 125 V C 0.922 177.039 176.094 0.039 0.000 1.046 125 V CA 1.497 63.827 62.300 0.050 0.000 1.126 125 V CB 0.409 32.245 31.823 0.023 0.000 0.934 125 V HN 1.115 nan 8.190 nan 0.000 0.487 126 G N 3.425 112.254 108.800 0.049 0.000 2.194 126 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 126 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 126 G C -0.035 174.927 174.900 0.102 0.000 0.987 126 G CA 0.005 45.147 45.100 0.070 0.000 0.635 126 G HN 0.653 nan 8.290 nan 0.000 0.520 127 D N 1.308 121.759 120.400 0.084 0.000 2.345 127 D HA 0.603 5.243 4.640 0.000 0.000 0.247 127 D C 0.665 177.018 176.300 0.088 0.000 1.108 127 D CA 0.915 54.978 54.000 0.105 0.000 0.894 127 D CB 1.411 42.270 40.800 0.097 0.000 1.203 127 D HN 0.673 nan 8.370 nan 0.000 0.430 128 A N 2.881 125.756 122.820 0.092 0.000 2.301 128 A HA 0.509 4.829 4.320 0.000 0.000 0.312 128 A C 0.119 177.733 177.584 0.050 0.000 1.182 128 A CA -0.603 51.473 52.037 0.066 0.000 0.826 128 A CB 0.390 19.428 19.000 0.064 0.000 1.134 128 A HN 0.568 nan 8.150 nan 0.000 0.501 129 I N 3.351 123.941 120.570 0.032 0.000 2.312 129 I HA 0.140 4.310 4.170 0.000 0.000 0.291 129 I C 0.431 176.558 176.117 0.017 0.000 1.031 129 I CA 0.040 61.352 61.300 0.021 0.000 1.293 129 I CB 1.036 39.039 38.000 0.006 0.000 1.403 129 I HN 0.679 nan 8.210 nan 0.000 0.484 130 L N 4.012 125.246 121.223 0.019 0.000 2.515 130 L HA 0.245 4.585 4.340 0.000 0.000 0.223 130 L C 0.757 177.633 176.870 0.010 0.000 1.079 130 L CA 0.441 55.291 54.840 0.016 0.000 0.857 130 L CB 0.216 42.288 42.059 0.022 0.000 1.050 130 L HN 0.566 nan 8.230 nan 0.000 0.476 131 S N -0.564 115.141 115.700 0.008 0.000 2.535 131 S HA 0.599 5.069 4.470 0.000 0.000 0.272 131 S C -1.310 173.290 174.600 0.001 0.000 1.149 131 S CA -0.451 57.752 58.200 0.004 0.000 0.888 131 S CB 2.077 65.280 63.200 0.006 0.000 1.110 131 S HN -0.200 nan 8.310 nan 0.000 0.463 132 V N 4.934 124.846 119.914 -0.003 0.000 2.409 132 V HA 0.503 4.623 4.120 0.000 0.000 0.290 132 V C 0.099 176.190 176.094 -0.005 0.000 1.017 132 V CA -0.704 61.593 62.300 -0.006 0.000 0.841 132 V CB 0.836 32.653 31.823 -0.011 0.000 1.003 132 V HN 1.121 nan 8.190 nan 0.000 0.426 133 N N 4.082 122.779 118.700 -0.004 0.000 2.714 133 N HA -0.254 4.486 4.740 0.000 0.000 0.252 133 N C 1.189 176.697 175.510 -0.002 0.000 1.014 133 N CA 0.564 53.612 53.050 -0.004 0.000 0.735 133 N CB -0.636 37.847 38.487 -0.006 0.000 0.924 133 N HN 1.377 nan 8.380 nan 0.000 0.540 134 G N -0.211 108.589 108.800 -0.001 0.000 2.234 134 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 134 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 134 G C -0.121 174.779 174.900 -0.000 0.000 0.987 134 G CA 0.580 45.680 45.100 0.000 0.000 0.625 134 G HN 0.616 nan 8.290 nan 0.000 0.532 135 E N 1.185 121.384 120.200 -0.002 0.000 2.194 135 E HA 0.400 4.750 4.350 0.000 0.000 0.284 135 E C -0.470 176.129 176.600 -0.001 0.000 1.035 135 E CA -0.596 55.803 56.400 -0.002 0.000 0.836 135 E CB 0.391 30.089 29.700 -0.004 0.000 1.070 135 E HN 0.215 nan 8.360 nan 0.000 0.401 136 D N 4.356 124.756 120.400 0.000 0.000 2.383 136 D HA 0.014 4.654 4.640 0.000 0.000 0.252 136 D C 0.151 176.451 176.300 0.000 0.000 1.166 136 D CA 0.239 54.240 54.000 0.002 0.000 0.879 136 D CB 0.695 41.497 40.800 0.003 0.000 1.164 136 D HN 0.483 nan 8.370 nan 0.000 0.462 137 L N 2.902 124.125 121.223 0.001 0.000 3.069 137 L HA 0.067 4.407 4.340 0.000 0.000 0.271 137 L C 1.914 178.786 176.870 0.003 0.000 1.201 137 L CA -0.072 54.767 54.840 -0.002 0.000 1.015 137 L CB 0.077 42.131 42.059 -0.009 0.000 1.371 137 L HN 0.423 nan 8.230 nan 0.000 0.574 138 S N -0.571 115.133 115.700 0.007 0.000 2.465 138 S HA -0.134 4.336 4.470 0.000 0.000 0.241 138 S C 1.414 176.021 174.600 0.012 0.000 1.000 138 S CA 1.148 59.355 58.200 0.011 0.000 0.964 138 S CB -0.221 62.986 63.200 0.011 0.000 0.763 138 S HN 0.486 nan 8.310 nan 0.000 0.512 139 S N -0.241 115.465 115.700 0.010 0.000 3.021 139 S HA 0.730 5.200 4.470 0.000 0.000 0.252 139 S C 0.123 174.730 174.600 0.012 0.000 0.996 139 S CA -0.274 57.933 58.200 0.012 0.000 1.084 139 S CB 0.119 63.326 63.200 0.011 0.000 1.021 139 S HN 0.669 nan 8.310 nan 0.000 0.566 140 A N 2.233 125.058 122.820 0.009 0.000 2.351 140 A HA 0.670 4.990 4.320 0.000 0.000 0.257 140 A C 0.833 178.427 177.584 0.016 0.000 1.087 140 A CA -0.114 51.926 52.037 0.006 0.000 0.798 140 A CB 0.079 19.075 19.000 -0.006 0.000 1.033 140 A HN 0.705 nan 8.150 nan 0.000 0.488 141 T N -1.358 113.210 114.554 0.022 0.000 2.816 141 T HA 0.252 4.602 4.350 0.000 0.000 0.282 141 T C 1.012 175.746 174.700 0.057 0.000 0.993 141 T CA 0.550 62.679 62.100 0.048 0.000 0.994 141 T CB 0.395 69.292 68.868 0.049 0.000 1.025 141 T HN 0.718 nan 8.240 nan 0.000 0.529 142 H N 0.163 119.240 119.070 0.011 0.000 2.319 142 H HA -0.117 4.439 4.556 0.000 0.000 0.299 142 H C 1.931 177.266 175.328 0.011 0.000 1.092 142 H CA 2.640 58.695 56.048 0.013 0.000 1.302 142 H CB -0.353 29.417 29.762 0.013 0.000 1.373 142 H HN 0.910 nan 8.280 nan 0.000 0.497 143 D N -0.242 120.237 120.400 0.131 0.000 2.104 143 D HA -0.165 4.476 4.640 0.000 0.000 0.194 143 D C 1.940 178.246 176.300 0.010 0.000 0.994 143 D CA 1.782 55.825 54.000 0.072 0.000 0.830 143 D CB -0.093 40.748 40.800 0.067 0.000 0.959 143 D HN 0.616 nan 8.370 nan 0.000 0.452 144 E N -0.026 120.176 120.200 0.005 0.000 2.085 144 E HA -0.189 4.161 4.350 0.000 0.000 0.194 144 E C 2.196 178.776 176.600 -0.033 0.000 0.994 144 E CA 1.011 57.405 56.400 -0.009 0.000 0.801 144 E CB -0.232 29.467 29.700 -0.002 0.000 0.743 144 E HN 0.411 nan 8.360 nan 0.000 0.453 145 A N 1.023 123.804 122.820 -0.065 0.000 1.877 145 A HA -0.153 4.167 4.320 0.000 0.000 0.216 145 A C 2.539 180.062 177.584 -0.101 0.000 1.186 145 A CA 1.278 53.258 52.037 -0.095 0.000 0.620 145 A CB -0.724 18.184 19.000 -0.154 0.000 0.822 145 A HN 0.122 nan 8.150 nan 0.000 0.443 146 V N 0.196 120.035 119.914 -0.124 0.000 2.343 146 V HA -0.272 3.848 4.120 0.000 0.000 0.247 146 V C 2.752 178.823 176.094 -0.039 0.000 1.051 146 V CA 2.072 64.323 62.300 -0.082 0.000 1.036 146 V CB -0.778 31.019 31.823 -0.044 0.000 0.654 146 V HN 0.552 nan 8.190 nan 0.000 0.451 147 Q N -0.009 119.775 119.800 -0.027 0.000 2.079 147 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 147 Q C 2.459 178.448 176.000 -0.018 0.000 0.974 147 Q CA 1.908 57.702 55.803 -0.015 0.000 0.840 147 Q CB -0.835 27.899 28.738 -0.008 0.000 0.898 147 Q HN 0.637 nan 8.270 nan 0.000 0.430 148 A N 0.918 123.724 122.820 -0.023 0.000 1.902 148 A HA -0.130 4.190 4.320 0.000 0.000 0.217 148 A C 2.268 179.839 177.584 -0.022 0.000 1.181 148 A CA 1.161 53.186 52.037 -0.021 0.000 0.623 148 A CB -0.718 18.269 19.000 -0.022 0.000 0.818 148 A HN 0.307 nan 8.150 nan 0.000 0.443 149 L N -0.881 120.325 121.223 -0.030 0.000 2.109 149 L HA -0.129 4.211 4.340 0.000 0.000 0.207 149 L C 2.607 179.463 176.870 -0.025 0.000 1.086 149 L CA 1.653 56.476 54.840 -0.028 0.000 0.760 149 L CB -0.336 41.701 42.059 -0.036 0.000 0.910 149 L HN 0.453 nan 8.230 nan 0.000 0.437 150 K N 1.286 121.672 120.400 -0.023 0.000 2.148 150 K HA -0.172 4.148 4.320 0.000 0.000 0.204 150 K C 1.873 178.462 176.600 -0.017 0.000 1.050 150 K CA 1.556 57.832 56.287 -0.020 0.000 0.942 150 K CB 0.050 32.540 32.500 -0.015 0.000 0.724 150 K HN 0.178 nan 8.250 nan 0.000 0.446 151 K N 1.205 121.596 120.400 -0.015 0.000 2.504 151 K HA 0.031 4.351 4.320 0.000 0.000 0.199 151 K C 0.330 176.923 176.600 -0.013 0.000 1.028 151 K CA 0.580 56.859 56.287 -0.013 0.000 1.164 151 K CB -0.601 31.893 32.500 -0.011 0.000 0.877 151 K HN 0.502 nan 8.250 nan 0.000 0.508 152 T N -3.336 111.208 114.554 -0.015 0.000 2.899 152 T HA 0.606 4.956 4.350 0.000 0.000 0.284 152 T C 1.085 175.777 174.700 -0.015 0.000 1.004 152 T CA -0.179 61.912 62.100 -0.015 0.000 1.043 152 T CB 1.795 70.654 68.868 -0.016 0.000 1.013 152 T HN 0.232 nan 8.240 nan 0.000 0.518 153 G N 0.524 109.316 108.800 -0.013 0.000 2.882 153 G HA2 0.318 4.278 3.960 0.000 0.000 0.164 153 G HA3 0.318 4.278 3.960 0.000 0.000 0.164 153 G C 0.654 175.545 174.900 -0.015 0.000 1.429 153 G CA -0.750 44.342 45.100 -0.013 0.000 1.059 153 G HN 0.718 nan 8.290 nan 0.000 0.581 154 K N -0.319 120.073 120.400 -0.013 0.000 2.116 154 K HA 0.060 4.380 4.320 0.000 0.000 0.203 154 K C 0.859 177.451 176.600 -0.014 0.000 1.052 154 K CA 0.588 56.866 56.287 -0.014 0.000 0.952 154 K CB 0.187 32.680 32.500 -0.013 0.000 0.729 154 K HN 0.442 nan 8.250 nan 0.000 0.446 155 E N 1.680 121.873 120.200 -0.012 0.000 2.055 155 E HA 0.159 4.509 4.350 0.000 0.000 0.274 155 E C -1.529 175.064 176.600 -0.011 0.000 0.949 155 E CA -0.389 56.004 56.400 -0.011 0.000 0.775 155 E CB 0.937 30.632 29.700 -0.009 0.000 1.097 155 E HN -0.179 nan 8.360 nan 0.000 0.404 156 V N 5.498 125.405 119.914 -0.012 0.000 2.350 156 V HA 0.244 4.364 4.120 0.000 0.000 0.285 156 V C -0.256 175.832 176.094 -0.011 0.000 1.014 156 V CA -0.893 61.400 62.300 -0.012 0.000 0.831 156 V CB 1.542 33.356 31.823 -0.015 0.000 1.000 156 V HN 0.454 nan 8.190 nan 0.000 0.433 157 V N 7.047 126.956 119.914 -0.008 0.000 2.364 157 V HA 0.457 4.577 4.120 0.000 0.000 0.272 157 V C -0.050 176.042 176.094 -0.004 0.000 1.036 157 V CA -0.272 62.024 62.300 -0.005 0.000 0.880 157 V CB 1.191 33.012 31.823 -0.003 0.000 0.991 157 V HN 0.634 nan 8.190 nan 0.000 0.460 158 L N 4.586 125.807 121.223 -0.003 0.000 2.334 158 L HA 0.635 4.975 4.340 0.000 0.000 0.276 158 L C -0.008 176.866 176.870 0.008 0.000 1.014 158 L CA -0.557 54.283 54.840 0.000 0.000 0.815 158 L CB 2.064 44.121 42.059 -0.002 0.000 1.268 158 L HN 0.544 nan 8.230 nan 0.000 0.428 159 E N 2.267 122.474 120.200 0.012 0.000 2.129 159 E HA 0.505 4.855 4.350 0.000 0.000 0.268 159 E C -1.001 175.615 176.600 0.026 0.000 0.900 159 E CA -0.468 55.943 56.400 0.019 0.000 0.755 159 E CB 2.309 32.019 29.700 0.017 0.000 1.117 159 E HN 0.418 nan 8.360 nan 0.000 0.410 160 V N 0.305 120.241 119.914 0.038 0.000 3.155 160 V HA 0.722 4.842 4.120 0.000 0.000 0.313 160 V C -0.739 175.398 176.094 0.072 0.000 1.162 160 V CA -0.943 61.389 62.300 0.052 0.000 1.048 160 V CB 2.192 34.048 31.823 0.055 0.000 1.092 160 V HN 0.576 nan 8.190 nan 0.000 0.447 161 K N 0.563 121.019 120.400 0.093 0.000 2.561 161 K HA 0.338 4.658 4.320 0.000 0.000 0.254 161 K C -1.627 175.083 176.600 0.184 0.000 0.942 161 K CA -0.675 55.683 56.287 0.119 0.000 0.818 161 K CB 2.313 34.862 32.500 0.083 0.000 1.306 161 K HN 0.955 nan 8.250 nan 0.000 0.435 162 Y N 4.989 125.311 120.300 0.037 0.000 2.729 162 Y HA -0.115 4.435 4.550 0.000 0.000 0.331 162 Y C 0.518 176.427 175.900 0.015 0.000 1.208 162 Y CA 0.105 58.219 58.100 0.024 0.000 1.521 162 Y CB 0.721 39.177 38.460 -0.007 0.000 1.233 162 Y HN 0.787 nan 8.280 nan 0.000 0.539 163 M N 5.604 125.449 119.600 0.408 0.000 2.504 163 M HA 0.244 4.724 4.480 0.000 0.000 0.222 163 M C 0.170 176.551 176.300 0.134 0.000 1.566 163 M CA 0.967 56.362 55.300 0.157 0.000 1.099 163 M CB -0.080 32.589 32.600 0.116 0.000 1.428 163 M HN 0.410 nan 8.290 nan 0.000 0.556 164 K N 0.000 120.545 120.400 0.242 0.000 2.780 164 K HA 0.000 4.320 4.320 0.000 0.000 0.191 164 K CA 0.000 56.398 56.287 0.185 0.000 0.838 164 K CB 0.000 32.570 32.500 0.117 0.000 1.064 164 K HN 0.000 nan 8.250 nan 0.000 0.543