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 2byu_1_F DATA FIRST_RESID 43 DATA SEQUENCE NARMDWKETP EAHVFKADLP GVKKEEVKVE VEDGNVLVVS GERTKEKEDK DATA SEQUENCE NDKWHRVERS SGKFVRRFRL LEDAKVEEVK AGLENGVLTV TVPKAXXXXX DATA SEQUENCE XXXAIQISG 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 43 N HA 0.000 nan 4.740 nan 0.000 0.220 43 N C 0.000 175.506 175.510 -0.006 0.000 1.280 43 N CA 0.000 53.074 53.050 0.039 0.000 0.885 43 N CB 0.000 38.502 38.487 0.024 0.000 1.341 44 A N 3.770 126.572 122.820 -0.030 0.000 2.249 44 A HA 0.490 4.811 4.320 0.002 0.000 0.314 44 A C 0.195 177.758 177.584 -0.034 0.000 1.290 44 A CA -0.517 51.440 52.037 -0.133 0.000 0.893 44 A CB 0.446 19.248 19.000 -0.331 0.000 1.165 44 A HN 0.616 nan 8.150 nan 0.000 0.530 45 R N 2.295 122.780 120.500 -0.024 0.000 2.347 45 R HA 0.451 4.792 4.340 0.002 0.000 0.304 45 R C -0.628 175.705 176.300 0.054 0.000 1.072 45 R CA 0.480 56.596 56.100 0.028 0.000 0.980 45 R CB 0.613 30.924 30.300 0.020 0.000 0.986 45 R HN 0.736 nan 8.270 nan 0.000 0.448 46 M N 1.853 121.530 119.600 0.129 0.000 2.457 46 M HA 0.305 4.786 4.480 0.002 0.000 0.300 46 M C -1.095 175.332 176.300 0.210 0.000 1.141 46 M CA -0.886 54.520 55.300 0.176 0.000 0.901 46 M CB 2.586 35.359 32.600 0.288 0.000 1.687 46 M HN 0.383 nan 8.290 nan 0.000 0.449 47 D N 1.045 121.533 120.400 0.148 0.000 2.228 47 D HA 0.450 5.091 4.640 0.002 0.000 0.247 47 D C -1.600 174.786 176.300 0.142 0.000 0.995 47 D CA 0.074 54.155 54.000 0.136 0.000 0.903 47 D CB 2.198 43.032 40.800 0.058 0.000 1.205 47 D HN 0.515 nan 8.370 nan 0.000 0.459 48 W N 3.099 124.326 121.300 -0.122 0.000 2.521 48 W HA 0.331 4.991 4.660 0.000 0.000 0.310 48 W C -1.078 175.248 176.519 -0.323 0.000 1.000 48 W CA -0.846 56.288 57.345 -0.351 0.000 1.353 48 W CB 0.389 29.731 29.460 -0.196 0.000 1.276 48 W HN 0.126 nan 8.180 nan 0.000 0.417 49 K N 3.192 123.471 120.400 -0.200 0.000 2.221 49 K HA 0.476 4.796 4.320 0.002 0.000 0.243 49 K C -0.936 175.465 176.600 -0.332 0.000 0.968 49 K CA -0.984 55.126 56.287 -0.294 0.000 0.846 49 K CB 2.945 35.346 32.500 -0.164 0.000 1.141 49 K HN 0.395 nan 8.250 nan 0.000 0.434 50 E N 1.650 121.642 120.200 -0.346 0.000 2.224 50 E HA 0.189 4.539 4.350 0.002 0.000 0.265 50 E C -1.170 175.352 176.600 -0.129 0.000 0.878 50 E CA -0.521 55.709 56.400 -0.284 0.000 0.759 50 E CB 1.566 30.986 29.700 -0.465 0.000 1.164 50 E HN 0.675 nan 8.360 nan 0.000 0.414 51 T N 0.740 115.275 114.554 -0.033 0.000 2.948 51 T HA 0.412 4.763 4.350 0.002 0.000 0.285 51 T C -2.063 172.649 174.700 0.021 0.000 1.019 51 T CA -1.898 60.195 62.100 -0.012 0.000 1.013 51 T CB 1.529 70.398 68.868 0.003 0.000 1.117 51 T HN 0.173 nan 8.240 nan 0.000 0.533 52 P HA -0.009 nan 4.420 nan 0.000 0.219 52 P C 0.846 178.170 177.300 0.040 0.000 1.146 52 P CA 0.965 64.079 63.100 0.022 0.000 0.808 52 P CB 0.102 31.808 31.700 0.009 0.000 0.779 53 E N -1.250 118.974 120.200 0.039 0.000 2.216 53 E HA 0.316 4.667 4.350 0.002 0.000 0.192 53 E C 0.733 177.370 176.600 0.062 0.000 0.973 53 E CA 0.393 56.819 56.400 0.042 0.000 0.851 53 E CB 0.117 29.835 29.700 0.030 0.000 0.804 53 E HN 0.120 nan 8.360 nan 0.000 0.477 54 A N -0.417 122.459 122.820 0.094 0.000 2.586 54 A HA 0.437 4.758 4.320 0.002 0.000 0.290 54 A C -1.627 176.103 177.584 0.243 0.000 1.086 54 A CA -0.753 51.367 52.037 0.138 0.000 0.665 54 A CB 0.574 19.629 19.000 0.091 0.000 1.279 54 A HN 0.197 nan 8.150 nan 0.000 0.423 55 H N 0.004 119.107 119.070 0.055 0.000 2.562 55 H HA 0.494 5.051 4.556 0.002 0.000 0.314 55 H C -0.824 174.430 175.328 -0.123 0.000 1.079 55 H CA -0.535 55.515 56.048 0.003 0.000 1.349 55 H CB 1.383 31.232 29.762 0.144 0.000 1.432 55 H HN 0.357 nan 8.280 nan 0.000 0.479 56 V N 5.465 125.295 119.914 -0.140 0.000 2.417 56 V HA 0.221 4.342 4.120 0.002 0.000 0.291 56 V C -0.538 175.355 176.094 -0.335 0.000 1.024 56 V CA -0.665 61.559 62.300 -0.126 0.000 0.861 56 V CB 0.830 32.628 31.823 -0.041 0.000 0.985 56 V HN 0.515 nan 8.190 nan 0.000 0.436 57 F N 3.628 123.551 119.950 -0.045 0.000 2.469 57 F HA 0.687 5.215 4.527 0.001 0.000 0.332 57 F C 0.378 176.125 175.800 -0.089 0.000 1.103 57 F CA -0.801 57.109 58.000 -0.149 0.000 0.979 57 F CB 1.718 40.496 39.000 -0.370 0.000 1.137 57 F HN 0.199 nan 8.300 nan 0.000 0.463 58 K N 1.987 122.441 120.400 0.090 0.000 2.318 58 K HA 0.885 5.206 4.320 0.002 0.000 0.249 58 K C -1.204 175.425 176.600 0.049 0.000 0.942 58 K CA -0.932 55.387 56.287 0.054 0.000 0.808 58 K CB 2.457 34.976 32.500 0.032 0.000 1.189 58 K HN 0.706 nan 8.250 nan 0.000 0.428 59 A N 2.153 124.983 122.820 0.017 0.000 2.408 59 A HA 0.370 4.691 4.320 0.002 0.000 0.295 59 A C -1.281 176.272 177.584 -0.052 0.000 1.040 59 A CA -0.810 51.218 52.037 -0.015 0.000 0.707 59 A CB 0.813 19.790 19.000 -0.038 0.000 1.235 59 A HN 0.562 nan 8.150 nan 0.000 0.418 60 D N 2.253 122.616 120.400 -0.061 0.000 2.339 60 D HA 0.392 5.033 4.640 0.002 0.000 0.256 60 D C -0.196 176.022 176.300 -0.137 0.000 1.214 60 D CA 0.591 54.549 54.000 -0.069 0.000 0.877 60 D CB 0.988 41.760 40.800 -0.046 0.000 1.111 60 D HN 0.423 nan 8.370 nan 0.000 0.478 61 L N 4.620 125.770 121.223 -0.121 0.000 2.725 61 L HA 0.211 4.552 4.340 0.002 0.000 0.270 61 L C -2.263 174.569 176.870 -0.065 0.000 1.422 61 L CA -1.462 53.281 54.840 -0.161 0.000 0.770 61 L CB 1.299 43.247 42.059 -0.184 0.000 1.081 61 L HN 0.067 nan 8.230 nan 0.000 0.527 62 P HA 0.022 nan 4.420 nan 0.000 0.266 62 P C 0.923 178.230 177.300 0.010 0.000 1.195 62 P CA 0.990 64.084 63.100 -0.009 0.000 0.768 62 P CB 1.068 32.765 31.700 -0.005 0.000 0.838 63 G N 1.157 109.970 108.800 0.023 0.000 2.179 63 G HA2 -0.185 3.776 3.960 0.002 0.000 0.257 63 G HA3 -0.185 3.776 3.960 0.002 0.000 0.257 63 G C -0.138 174.792 174.900 0.051 0.000 1.010 63 G CA 0.009 45.131 45.100 0.037 0.000 0.736 63 G HN 0.552 nan 8.290 nan 0.000 0.513 64 V N 0.695 120.640 119.914 0.052 0.000 2.409 64 V HA 0.429 4.550 4.120 0.002 0.000 0.291 64 V C 0.537 176.671 176.094 0.066 0.000 1.020 64 V CA -1.014 61.335 62.300 0.081 0.000 0.848 64 V CB 1.692 33.588 31.823 0.123 0.000 0.990 64 V HN 0.317 nan 8.190 nan 0.000 0.430 65 K N 3.214 123.652 120.400 0.062 0.000 2.185 65 K HA 0.265 4.586 4.320 0.002 0.000 0.271 65 K C 1.089 177.720 176.600 0.053 0.000 1.013 65 K CA -0.643 55.672 56.287 0.047 0.000 0.943 65 K CB 1.315 33.837 32.500 0.037 0.000 0.998 65 K HN 0.720 nan 8.250 nan 0.000 0.468 66 K N 0.657 121.083 120.400 0.042 0.000 2.442 66 K HA -0.186 4.135 4.320 0.002 0.000 0.199 66 K C 0.510 177.132 176.600 0.036 0.000 1.044 66 K CA 1.441 57.753 56.287 0.042 0.000 0.941 66 K CB 0.035 32.553 32.500 0.031 0.000 0.759 66 K HN 0.390 nan 8.250 nan 0.000 0.472 67 E N 1.281 121.500 120.200 0.031 0.000 2.481 67 E HA -0.023 4.327 4.350 0.002 0.000 0.195 67 E C 0.698 177.309 176.600 0.018 0.000 1.047 67 E CA 0.651 57.063 56.400 0.020 0.000 0.867 67 E CB 0.337 30.047 29.700 0.015 0.000 0.858 67 E HN 0.490 nan 8.360 nan 0.000 0.513 68 E N -0.391 119.830 120.200 0.035 0.000 2.498 68 E HA 0.115 4.466 4.350 0.002 0.000 0.203 68 E C -0.390 176.234 176.600 0.040 0.000 1.013 68 E CA -0.023 56.394 56.400 0.028 0.000 0.927 68 E CB 1.126 30.857 29.700 0.052 0.000 1.012 68 E HN -0.044 nan 8.360 nan 0.000 0.482 69 V N 1.359 121.317 119.914 0.074 0.000 2.581 69 V HA 0.369 4.490 4.120 0.002 0.000 0.303 69 V C -0.210 175.916 176.094 0.052 0.000 1.041 69 V CA -0.945 61.426 62.300 0.118 0.000 0.907 69 V CB 1.956 33.882 31.823 0.172 0.000 0.994 69 V HN -0.043 nan 8.190 nan 0.000 0.442 70 K N 2.464 122.888 120.400 0.040 0.000 2.397 70 K HA 0.744 5.065 4.320 0.002 0.000 0.253 70 K C -1.969 174.644 176.600 0.022 0.000 0.932 70 K CA -0.510 55.783 56.287 0.011 0.000 0.795 70 K CB 2.298 34.783 32.500 -0.025 0.000 1.159 70 K HN 0.528 nan 8.250 nan 0.000 0.424 71 V N 4.232 124.151 119.914 0.008 0.000 2.407 71 V HA 0.406 4.527 4.120 0.002 0.000 0.291 71 V C -0.656 175.424 176.094 -0.023 0.000 1.018 71 V CA -0.613 61.683 62.300 -0.006 0.000 0.842 71 V CB 1.351 33.170 31.823 -0.007 0.000 0.996 71 V HN 0.876 nan 8.190 nan 0.000 0.426 72 E N 3.061 123.240 120.200 -0.036 0.000 2.450 72 E HA 0.739 5.090 4.350 0.002 0.000 0.272 72 E C -1.709 174.859 176.600 -0.054 0.000 0.967 72 E CA -0.975 55.401 56.400 -0.039 0.000 0.818 72 E CB 2.945 32.625 29.700 -0.032 0.000 1.401 72 E HN 0.316 nan 8.360 nan 0.000 0.450 73 V N 1.748 121.634 119.914 -0.046 0.000 2.380 73 V HA 0.245 4.366 4.120 0.002 0.000 0.286 73 V C -0.606 175.466 176.094 -0.037 0.000 1.015 73 V CA -0.562 61.708 62.300 -0.049 0.000 0.834 73 V CB 1.209 33.006 31.823 -0.044 0.000 1.009 73 V HN 0.543 nan 8.190 nan 0.000 0.428 74 E N 2.443 122.621 120.200 -0.038 0.000 2.254 74 E HA 0.336 4.687 4.350 0.002 0.000 0.261 74 E C -0.072 176.513 176.600 -0.027 0.000 1.051 74 E CA -0.639 55.743 56.400 -0.030 0.000 0.902 74 E CB 0.651 30.332 29.700 -0.031 0.000 1.168 74 E HN 0.696 nan 8.360 nan 0.000 0.423 75 D N 0.544 120.931 120.400 -0.021 0.000 2.845 75 D HA -0.286 4.355 4.640 0.002 0.000 0.229 75 D C 0.960 177.251 176.300 -0.015 0.000 1.170 75 D CA 1.358 55.348 54.000 -0.017 0.000 0.717 75 D CB -1.225 39.565 40.800 -0.017 0.000 1.073 75 D HN 0.923 nan 8.370 nan 0.000 0.424 76 G N 1.064 109.854 108.800 -0.017 0.000 2.396 76 G HA2 -0.401 3.560 3.960 0.002 0.000 0.242 76 G HA3 -0.401 3.560 3.960 0.002 0.000 0.242 76 G C 0.518 175.408 174.900 -0.016 0.000 1.069 76 G CA 0.736 45.827 45.100 -0.015 0.000 0.633 76 G HN 0.706 nan 8.290 nan 0.000 0.517 77 N N -0.663 118.026 118.700 -0.018 0.000 2.390 77 N HA 0.330 5.071 4.740 0.002 0.000 0.259 77 N C -0.588 174.906 175.510 -0.028 0.000 1.395 77 N CA 0.484 53.523 53.050 -0.018 0.000 0.852 77 N CB 0.413 38.898 38.487 -0.004 0.000 1.371 77 N HN 0.479 nan 8.380 nan 0.000 0.491 78 V N 1.894 121.785 119.914 -0.039 0.000 2.350 78 V HA 0.334 4.455 4.120 0.002 0.000 0.285 78 V C -0.209 175.841 176.094 -0.074 0.000 1.014 78 V CA -0.946 61.324 62.300 -0.050 0.000 0.831 78 V CB 1.480 33.278 31.823 -0.042 0.000 1.000 78 V HN 0.263 nan 8.190 nan 0.000 0.433 79 L N 7.488 128.641 121.223 -0.116 0.000 2.410 79 L HA 0.420 4.761 4.340 0.002 0.000 0.273 79 L C -0.243 176.564 176.870 -0.105 0.000 1.144 79 L CA 0.713 55.449 54.840 -0.172 0.000 0.863 79 L CB 1.017 42.839 42.059 -0.396 0.000 1.140 79 L HN 0.425 nan 8.230 nan 0.000 0.463 80 V N 6.424 126.291 119.914 -0.079 0.000 2.376 80 V HA 0.409 4.530 4.120 0.002 0.000 0.287 80 V C -0.441 175.646 176.094 -0.011 0.000 1.015 80 V CA -0.680 61.600 62.300 -0.034 0.000 0.834 80 V CB 1.704 33.508 31.823 -0.032 0.000 1.001 80 V HN 0.528 nan 8.190 nan 0.000 0.428 81 V N 4.739 124.676 119.914 0.039 0.000 2.347 81 V HA 0.787 4.908 4.120 0.002 0.000 0.280 81 V C 0.144 176.355 176.094 0.195 0.000 1.021 81 V CA -0.157 62.205 62.300 0.103 0.000 0.847 81 V CB 1.365 33.254 31.823 0.110 0.000 0.990 81 V HN 1.012 nan 8.190 nan 0.000 0.444 82 S N 2.930 118.717 115.700 0.144 0.000 2.607 82 S HA 1.032 5.503 4.470 0.002 0.000 0.273 82 S C -0.325 174.048 174.600 -0.378 0.000 1.148 82 S CA -0.110 58.047 58.200 -0.072 0.000 0.833 82 S CB 2.415 65.537 63.200 -0.131 0.000 1.130 82 S HN 1.546 nan 8.310 nan 0.000 0.470 83 G N -0.063 108.028 108.800 -1.182 0.000 2.323 83 G HA2 0.475 4.436 3.960 0.002 0.000 0.291 83 G HA3 0.475 4.436 3.960 0.002 0.000 0.291 83 G C -2.198 172.026 174.900 -1.126 0.000 1.278 83 G CA -0.629 43.910 45.100 -0.935 0.000 0.860 83 G HN 0.893 nan 8.290 nan 0.000 0.504 84 E N -0.537 119.397 120.200 -0.444 0.000 2.314 84 E HA 0.568 4.919 4.350 0.002 0.000 0.272 84 E C -0.817 175.843 176.600 0.100 0.000 0.884 84 E CA -0.941 55.357 56.400 -0.170 0.000 0.753 84 E CB 1.789 31.418 29.700 -0.119 0.000 1.213 84 E HN 0.311 nan 8.360 nan 0.000 0.432 85 R N 3.093 123.693 120.500 0.168 0.000 2.522 85 R HA 0.223 4.564 4.340 0.002 0.000 0.290 85 R C -1.063 175.283 176.300 0.076 0.000 1.216 85 R CA -0.194 56.001 56.100 0.159 0.000 1.250 85 R CB -0.150 30.255 30.300 0.176 0.000 1.143 85 R HN 0.581 nan 8.270 nan 0.000 0.553 86 T N 3.120 117.706 114.554 0.054 0.000 2.891 86 T HA -0.104 4.247 4.350 0.002 0.000 0.296 86 T C 0.439 175.154 174.700 0.025 0.000 1.025 86 T CA 0.489 62.606 62.100 0.029 0.000 1.149 86 T CB 0.368 69.252 68.868 0.027 0.000 1.007 86 T HN 0.165 nan 8.240 nan 0.000 0.528 87 K N 2.557 122.961 120.400 0.007 0.000 2.297 87 K HA 0.150 4.471 4.320 0.002 0.000 0.286 87 K C 0.151 176.757 176.600 0.012 0.000 1.053 87 K CA -0.335 55.947 56.287 -0.009 0.000 0.940 87 K CB 0.777 33.253 32.500 -0.040 0.000 1.019 87 K HN 0.418 nan 8.250 nan 0.000 0.475 88 E N 4.121 124.343 120.200 0.036 0.000 2.110 88 E HA 0.046 4.397 4.350 0.002 0.000 0.300 88 E C 0.045 176.711 176.600 0.111 0.000 1.278 88 E CA 0.261 56.711 56.400 0.083 0.000 1.365 88 E CB -0.204 29.573 29.700 0.130 0.000 1.283 88 E HN 0.568 nan 8.360 nan 0.000 0.490 89 K N 1.413 121.850 120.400 0.061 0.000 2.077 89 K HA -0.259 4.062 4.320 0.002 0.000 0.213 89 K C 0.369 177.054 176.600 0.141 0.000 1.051 89 K CA 1.694 58.022 56.287 0.068 0.000 0.929 89 K CB -0.258 32.261 32.500 0.031 0.000 0.715 89 K HN 0.476 nan 8.250 nan 0.000 0.451 90 E N -0.243 120.028 120.200 0.119 0.000 3.582 90 E HA -0.181 4.170 4.350 0.002 0.000 0.231 90 E C -0.675 175.979 176.600 0.090 0.000 1.450 90 E CA 1.677 58.145 56.400 0.114 0.000 2.201 90 E CB -0.683 29.114 29.700 0.162 0.000 2.094 90 E HN 0.456 nan 8.360 nan 0.000 0.494 91 D N 0.183 120.629 120.400 0.076 0.000 2.392 91 D HA 0.283 4.924 4.640 0.002 0.000 0.246 91 D C 0.016 176.351 176.300 0.059 0.000 1.013 91 D CA -0.665 53.367 54.000 0.053 0.000 0.993 91 D CB 0.900 41.715 40.800 0.026 0.000 1.219 91 D HN 0.315 nan 8.370 nan 0.000 0.538 92 K N -0.299 120.128 120.400 0.043 0.000 2.486 92 K HA -0.002 4.319 4.320 0.002 0.000 0.194 92 K C 1.213 177.821 176.600 0.015 0.000 1.033 92 K CA 0.064 56.375 56.287 0.041 0.000 1.004 92 K CB 0.042 32.562 32.500 0.032 0.000 0.798 92 K HN 0.261 nan 8.250 nan 0.000 0.495 93 N N 1.406 120.106 118.700 -0.000 0.000 2.309 93 N HA -0.083 4.658 4.740 0.002 0.000 0.182 93 N C 0.012 175.490 175.510 -0.053 0.000 1.018 93 N CA 0.958 53.996 53.050 -0.021 0.000 0.876 93 N CB -0.012 38.462 38.487 -0.021 0.000 0.972 93 N HN 0.195 nan 8.380 nan 0.000 0.434 94 D N 0.463 120.821 120.400 -0.070 0.000 2.360 94 D HA 0.142 4.783 4.640 0.002 0.000 0.242 94 D C 0.271 176.449 176.300 -0.204 0.000 1.184 94 D CA 0.477 54.370 54.000 -0.178 0.000 0.930 94 D CB 1.004 41.666 40.800 -0.230 0.000 1.161 94 D HN -0.097 nan 8.370 nan 0.000 0.447 95 K N 0.396 120.564 120.400 -0.387 0.000 2.535 95 K HA 0.303 4.624 4.320 0.002 0.000 0.250 95 K C -1.665 174.560 176.600 -0.626 0.000 0.948 95 K CA -0.763 55.305 56.287 -0.366 0.000 0.796 95 K CB 0.979 33.293 32.500 -0.310 0.000 1.216 95 K HN 0.356 nan 8.250 nan 0.000 0.432 96 W N 4.143 125.283 121.300 -0.266 0.000 2.349 96 W HA 0.324 4.986 4.660 0.002 0.000 0.309 96 W C 1.008 177.372 176.519 -0.257 0.000 1.083 96 W CA -0.512 56.702 57.345 -0.218 0.000 1.224 96 W CB 0.882 30.286 29.460 -0.092 0.000 1.256 96 W HN 0.655 nan 8.180 nan 0.000 0.461 97 H N 1.402 120.572 119.070 0.166 0.000 2.582 97 H HA 0.249 4.806 4.556 0.001 0.000 0.269 97 H C 0.459 175.864 175.328 0.129 0.000 0.962 97 H CA 0.428 56.542 56.048 0.110 0.000 1.230 97 H CB 0.786 30.576 29.762 0.046 0.000 1.445 97 H HN 0.189 nan 8.280 nan 0.000 0.528 98 R N 0.054 120.722 120.500 0.281 0.000 2.561 98 R HA 0.393 4.734 4.340 0.002 0.000 0.266 98 R C -2.206 174.227 176.300 0.222 0.000 1.091 98 R CA -0.426 55.797 56.100 0.205 0.000 0.927 98 R CB 1.458 31.855 30.300 0.160 0.000 1.240 98 R HN -0.161 nan 8.270 nan 0.000 0.449 99 V N 4.361 124.347 119.914 0.120 0.000 2.532 99 V HA 0.389 4.510 4.120 0.002 0.000 0.294 99 V C -0.199 175.906 176.094 0.018 0.000 1.036 99 V CA -0.479 61.850 62.300 0.049 0.000 0.876 99 V CB 1.607 33.383 31.823 -0.079 0.000 1.012 99 V HN 0.960 nan 8.190 nan 0.000 0.432 100 E N 2.339 122.556 120.200 0.027 0.000 2.536 100 E HA 0.252 4.603 4.350 0.002 0.000 0.220 100 E C 0.351 176.955 176.600 0.008 0.000 0.876 100 E CA -0.387 56.024 56.400 0.017 0.000 1.190 100 E CB 0.900 30.618 29.700 0.031 0.000 1.191 100 E HN 0.552 nan 8.360 nan 0.000 0.557 101 R N 1.988 122.494 120.500 0.010 0.000 2.438 101 R HA 0.222 4.563 4.340 0.002 0.000 0.287 101 R C 0.269 176.560 176.300 -0.014 0.000 1.077 101 R CA -0.062 56.042 56.100 0.007 0.000 1.034 101 R CB 1.017 31.332 30.300 0.024 0.000 0.993 101 R HN 0.023 nan 8.270 nan 0.000 0.459 102 S N 0.889 116.587 115.700 -0.004 0.000 2.669 102 S HA 0.544 5.015 4.470 0.002 0.000 0.270 102 S C 0.037 174.641 174.600 0.006 0.000 1.225 102 S CA -0.711 57.486 58.200 -0.005 0.000 0.991 102 S CB 1.648 64.853 63.200 0.008 0.000 0.987 102 S HN 0.690 nan 8.310 nan 0.000 0.552 103 S N -0.717 114.987 115.700 0.007 0.000 2.625 103 S HA 0.952 5.423 4.470 0.002 0.000 0.271 103 S C 0.073 174.692 174.600 0.031 0.000 1.161 103 S CA -0.300 57.914 58.200 0.022 0.000 0.820 103 S CB 0.895 64.090 63.200 -0.009 0.000 1.137 103 S HN 2.450 nan 8.310 nan 0.000 0.470 104 G N 0.867 109.691 108.800 0.041 0.000 2.352 104 G HA2 0.092 4.053 3.960 0.002 0.000 0.324 104 G HA3 0.092 4.053 3.960 0.002 0.000 0.324 104 G C -1.596 173.324 174.900 0.032 0.000 1.249 104 G CA -0.856 44.258 45.100 0.023 0.000 1.053 104 G HN 0.838 nan 8.290 nan 0.000 0.492 105 K N -0.166 120.226 120.400 -0.014 0.000 2.144 105 K HA 0.650 4.971 4.320 0.002 0.000 0.270 105 K C -0.483 176.121 176.600 0.006 0.000 1.005 105 K CA -0.107 56.120 56.287 -0.100 0.000 0.932 105 K CB 0.856 33.286 32.500 -0.117 0.000 1.021 105 K HN 0.663 nan 8.250 nan 0.000 0.462 106 F N -1.629 118.318 119.950 -0.004 0.000 2.588 106 F HA 0.673 5.201 4.527 0.001 0.000 0.310 106 F C -1.172 174.627 175.800 -0.002 0.000 1.082 106 F CA -1.289 56.711 58.000 -0.001 0.000 0.929 106 F CB 1.055 40.060 39.000 0.007 0.000 1.254 106 F HN 0.078 nan 8.300 nan 0.000 0.455 107 V N 3.234 123.286 119.914 0.230 0.000 2.668 107 V HA 0.675 4.796 4.120 0.002 0.000 0.304 107 V C -0.822 175.353 176.094 0.136 0.000 1.071 107 V CA -0.690 61.689 62.300 0.132 0.000 0.894 107 V CB 1.862 33.700 31.823 0.025 0.000 1.008 107 V HN 0.813 nan 8.190 nan 0.000 0.425 108 R N 3.407 123.990 120.500 0.138 0.000 2.575 108 R HA 0.676 5.017 4.340 0.002 0.000 0.293 108 R C -0.933 175.404 176.300 0.062 0.000 0.983 108 R CA -0.681 55.480 56.100 0.101 0.000 0.887 108 R CB 2.748 33.168 30.300 0.199 0.000 1.184 108 R HN 0.747 nan 8.270 nan 0.000 0.445 109 R N 2.379 122.841 120.500 -0.063 0.000 2.561 109 R HA 0.562 4.903 4.340 0.002 0.000 0.297 109 R C -0.913 175.228 176.300 -0.264 0.000 0.969 109 R CA -0.559 55.489 56.100 -0.087 0.000 0.879 109 R CB 1.720 31.961 30.300 -0.098 0.000 1.178 109 R HN 0.274 nan 8.270 nan 0.000 0.445 110 F N 0.736 120.546 119.950 -0.232 0.000 2.551 110 F HA 0.449 4.977 4.527 0.002 0.000 0.316 110 F C 0.262 175.917 175.800 -0.241 0.000 1.089 110 F CA -0.983 56.848 58.000 -0.282 0.000 0.915 110 F CB 2.045 40.759 39.000 -0.476 0.000 1.186 110 F HN 0.238 nan 8.300 nan 0.000 0.456 111 R N 3.788 124.276 120.500 -0.021 0.000 2.196 111 R HA 0.563 4.903 4.340 0.002 0.000 0.340 111 R C -0.980 175.337 176.300 0.028 0.000 1.043 111 R CA -0.244 55.853 56.100 -0.005 0.000 0.883 111 R CB 0.244 30.552 30.300 0.012 0.000 1.078 111 R HN 0.712 nan 8.270 nan 0.000 0.462 112 L N 4.071 125.303 121.223 0.016 0.000 2.479 112 L HA 0.282 4.623 4.340 0.002 0.000 0.248 112 L C 0.376 177.282 176.870 0.061 0.000 1.205 112 L CA -0.871 54.000 54.840 0.051 0.000 0.817 112 L CB 0.326 42.386 42.059 0.002 0.000 1.162 112 L HN 0.482 nan 8.230 nan 0.000 0.486 113 L N 0.774 122.026 121.223 0.049 0.000 2.426 113 L HA 0.059 4.400 4.340 0.002 0.000 0.271 113 L C 1.453 178.337 176.870 0.022 0.000 1.169 113 L CA -0.243 54.625 54.840 0.047 0.000 0.836 113 L CB 0.377 42.450 42.059 0.022 0.000 1.112 113 L HN 0.601 nan 8.230 nan 0.000 0.465 114 E N 1.694 121.911 120.200 0.028 0.000 2.396 114 E HA -0.164 4.187 4.350 0.002 0.000 0.200 114 E C 0.066 176.671 176.600 0.009 0.000 1.023 114 E CA 0.833 57.243 56.400 0.017 0.000 0.857 114 E CB -0.068 29.644 29.700 0.021 0.000 0.775 114 E HN 0.615 nan 8.360 nan 0.000 0.525 115 D N -0.748 119.656 120.400 0.007 0.000 2.613 115 D HA 0.325 4.965 4.640 0.002 0.000 0.312 115 D C -0.810 175.482 176.300 -0.013 0.000 1.202 115 D CA -0.512 53.488 54.000 0.000 0.000 0.825 115 D CB 0.226 41.030 40.800 0.006 0.000 1.113 115 D HN -0.107 nan 8.370 nan 0.000 0.502 116 A N 1.569 124.378 122.820 -0.019 0.000 2.374 116 A HA 0.493 4.814 4.320 0.002 0.000 0.317 116 A C 0.319 177.891 177.584 -0.019 0.000 1.094 116 A CA -0.884 51.133 52.037 -0.033 0.000 0.765 116 A CB 1.389 20.360 19.000 -0.047 0.000 1.268 116 A HN 0.104 nan 8.150 nan 0.000 0.438 117 K N 2.622 123.013 120.400 -0.016 0.000 2.360 117 K HA 0.056 4.377 4.320 0.002 0.000 0.225 117 K C 1.183 177.779 176.600 -0.006 0.000 1.246 117 K CA 0.093 56.376 56.287 -0.007 0.000 1.198 117 K CB -0.637 31.862 32.500 -0.001 0.000 1.348 117 K HN 0.511 nan 8.250 nan 0.000 0.232 118 V N 0.582 120.490 119.914 -0.010 0.000 2.546 118 V HA -0.251 3.869 4.120 0.002 0.000 0.254 118 V C 1.624 177.711 176.094 -0.010 0.000 1.076 118 V CA 1.761 64.053 62.300 -0.013 0.000 1.087 118 V CB -0.289 31.525 31.823 -0.015 0.000 0.674 118 V HN 0.452 nan 8.190 nan 0.000 0.470 119 E N -0.506 119.691 120.200 -0.006 0.000 2.478 119 E HA -0.007 4.344 4.350 0.002 0.000 0.194 119 E C 1.566 178.166 176.600 -0.001 0.000 1.045 119 E CA 0.252 56.650 56.400 -0.004 0.000 0.868 119 E CB 0.078 29.776 29.700 -0.003 0.000 0.885 119 E HN 0.661 nan 8.360 nan 0.000 0.505 120 E N -0.232 119.969 120.200 0.001 0.000 2.558 120 E HA 0.123 4.474 4.350 0.002 0.000 0.205 120 E C -0.616 175.991 176.600 0.011 0.000 1.006 120 E CA -0.135 56.268 56.400 0.006 0.000 0.961 120 E CB 1.150 30.854 29.700 0.008 0.000 1.044 120 E HN -0.062 nan 8.360 nan 0.000 0.465 121 V N 2.254 122.172 119.914 0.008 0.000 2.508 121 V HA 0.051 4.172 4.120 0.002 0.000 0.281 121 V C 0.200 176.302 176.094 0.014 0.000 1.041 121 V CA 0.159 62.467 62.300 0.013 0.000 1.016 121 V CB 0.615 32.436 31.823 -0.003 0.000 0.984 121 V HN 0.117 nan 8.190 nan 0.000 0.478 122 K N 3.271 123.686 120.400 0.025 0.000 2.166 122 K HA 0.886 5.206 4.320 0.002 0.000 0.245 122 K C -0.525 176.090 176.600 0.025 0.000 0.967 122 K CA -0.390 55.910 56.287 0.022 0.000 0.863 122 K CB 1.999 34.514 32.500 0.026 0.000 1.107 122 K HN 0.794 nan 8.250 nan 0.000 0.436 123 A N 0.801 123.634 122.820 0.020 0.000 2.414 123 A HA 0.703 5.024 4.320 0.002 0.000 0.286 123 A C -0.672 176.925 177.584 0.022 0.000 1.073 123 A CA -0.557 51.493 52.037 0.021 0.000 0.727 123 A CB 1.233 20.241 19.000 0.013 0.000 1.215 123 A HN 0.664 nan 8.150 nan 0.000 0.430 124 G N 0.344 109.159 108.800 0.025 0.000 2.448 124 G HA2 0.653 4.614 3.960 0.002 0.000 0.324 124 G HA3 0.653 4.614 3.960 0.002 0.000 0.324 124 G C -1.580 173.333 174.900 0.022 0.000 1.203 124 G CA -0.553 44.560 45.100 0.022 0.000 0.954 124 G HN 1.140 nan 8.290 nan 0.000 0.480 125 L N 0.651 121.886 121.223 0.020 0.000 2.404 125 L HA 0.758 5.099 4.340 0.002 0.000 0.272 125 L C -0.633 176.247 176.870 0.016 0.000 0.980 125 L CA -0.661 54.190 54.840 0.019 0.000 0.836 125 L CB 1.821 43.895 42.059 0.025 0.000 1.238 125 L HN 0.695 nan 8.230 nan 0.000 0.408 126 E N 4.183 124.391 120.200 0.013 0.000 2.335 126 E HA 0.351 4.702 4.350 0.002 0.000 0.280 126 E C -0.802 175.803 176.600 0.009 0.000 0.918 126 E CA -0.521 55.886 56.400 0.011 0.000 0.765 126 E CB 1.120 30.827 29.700 0.011 0.000 1.218 126 E HN 0.674 nan 8.360 nan 0.000 0.425 127 N N 2.779 121.484 118.700 0.009 0.000 2.727 127 N HA -0.234 4.507 4.740 0.002 0.000 0.249 127 N C 0.570 176.083 175.510 0.004 0.000 1.048 127 N CA 1.460 54.515 53.050 0.007 0.000 0.714 127 N CB -1.305 37.186 38.487 0.006 0.000 0.959 127 N HN 1.026 nan 8.380 nan 0.000 0.544 128 G N -2.321 106.482 108.800 0.004 0.000 2.166 128 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 128 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 128 G C -0.001 174.890 174.900 -0.015 0.000 0.986 128 G CA 0.548 45.646 45.100 -0.004 0.000 0.683 128 G HN 0.513 nan 8.290 nan 0.000 0.527 129 V N 0.768 120.678 119.914 -0.007 0.000 2.487 129 V HA 0.680 4.801 4.120 0.002 0.000 0.298 129 V C 0.073 176.166 176.094 -0.002 0.000 1.028 129 V CA -0.944 61.350 62.300 -0.009 0.000 0.860 129 V CB 1.729 33.551 31.823 -0.002 0.000 0.991 129 V HN 0.405 nan 8.190 nan 0.000 0.427 130 L N 4.955 126.174 121.223 -0.006 0.000 2.312 130 L HA 0.744 5.085 4.340 0.002 0.000 0.281 130 L C 0.139 177.022 176.870 0.021 0.000 1.070 130 L CA 0.857 55.701 54.840 0.008 0.000 0.805 130 L CB 1.746 43.807 42.059 0.003 0.000 1.174 130 L HN 0.743 nan 8.230 nan 0.000 0.434 131 T N 4.464 119.036 114.554 0.030 0.000 2.840 131 T HA 0.585 4.936 4.350 0.002 0.000 0.287 131 T C -0.948 173.787 174.700 0.059 0.000 0.991 131 T CA -0.400 61.728 62.100 0.046 0.000 0.964 131 T CB 1.422 70.311 68.868 0.036 0.000 0.954 131 T HN 0.332 nan 8.240 nan 0.000 0.438 132 V N 3.712 123.687 119.914 0.101 0.000 2.448 132 V HA 0.511 4.631 4.120 0.002 0.000 0.295 132 V C 0.047 176.255 176.094 0.190 0.000 1.025 132 V CA -0.756 61.610 62.300 0.110 0.000 0.859 132 V CB 1.899 33.751 31.823 0.048 0.000 0.988 132 V HN 0.989 nan 8.190 nan 0.000 0.431 133 T N 4.251 118.881 114.554 0.127 0.000 2.821 133 T HA 0.437 4.788 4.350 0.002 0.000 0.307 133 T C -0.260 174.516 174.700 0.126 0.000 1.034 133 T CA -0.371 61.805 62.100 0.128 0.000 0.953 133 T CB 1.194 70.106 68.868 0.074 0.000 0.968 133 T HN 0.312 nan 8.240 nan 0.000 0.462 134 V N 6.659 126.685 119.914 0.187 0.000 2.304 134 V HA 0.273 4.393 4.120 0.002 0.000 0.269 134 V C -2.217 173.922 176.094 0.075 0.000 1.036 134 V CA -2.235 60.146 62.300 0.135 0.000 0.840 134 V CB 0.548 32.497 31.823 0.209 0.000 1.036 134 V HN 0.629 nan 8.190 nan 0.000 0.466 135 P HA 0.101 nan 4.420 nan 0.000 0.266 135 P C -0.339 176.955 177.300 -0.010 0.000 1.195 135 P CA 0.119 63.232 63.100 0.023 0.000 0.768 135 P CB 0.532 32.243 31.700 0.018 0.000 0.838 136 K N 2.249 122.644 120.400 -0.007 0.000 2.143 136 K HA 0.573 4.894 4.320 0.002 0.000 0.272 136 K C 0.608 177.202 176.600 -0.010 0.000 1.001 136 K CA -0.748 55.520 56.287 -0.032 0.000 0.915 136 K CB 0.866 33.366 32.500 0.000 0.000 1.047 136 K HN 0.450 nan 8.250 nan 0.000 0.458 147 I N 2.106 122.674 120.570 -0.004 0.000 2.342 147 I HA 0.267 4.438 4.170 0.002 0.000 0.291 147 I C 0.779 176.894 176.117 -0.003 0.000 1.010 147 I CA 0.333 61.631 61.300 -0.003 0.000 1.308 147 I CB 1.434 39.432 38.000 -0.003 0.000 1.400 147 I HN 0.669 nan 8.210 nan 0.000 0.488 148 Q N 5.593 125.391 119.800 -0.002 0.000 2.297 148 Q HA 0.343 4.684 4.340 0.002 0.000 0.267 148 Q C -0.506 175.493 176.000 -0.002 0.000 1.006 148 Q CA -0.058 55.744 55.803 -0.002 0.000 0.896 148 Q CB 0.967 29.704 28.738 -0.002 0.000 1.186 148 Q HN 0.522 nan 8.270 nan 0.000 0.392 149 I N 3.249 123.817 120.570 -0.002 0.000 2.347 149 I HA 0.007 4.178 4.170 0.002 0.000 0.294 149 I C 0.982 177.098 176.117 -0.002 0.000 1.090 149 I CA -0.222 61.077 61.300 -0.002 0.000 1.314 149 I CB 0.317 38.316 38.000 -0.002 0.000 1.423 149 I HN 0.646 nan 8.210 nan 0.000 0.503 150 S N 5.255 120.954 115.700 -0.001 0.000 2.618 150 S HA 0.684 5.155 4.470 0.002 0.000 0.254 150 S C 0.672 175.271 174.600 -0.001 0.000 1.284 150 S CA 0.060 58.259 58.200 -0.001 0.000 0.975 150 S CB 0.758 63.958 63.200 -0.001 0.000 1.022 150 S HN 1.099 nan 8.310 nan 0.000 0.571 151 G N 0.000 108.799 108.800 -0.001 0.000 5.446 151 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 151 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925