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 2h53_1_N DATA FIRST_RESID 44 DATA SEQUENCE ARMDWKETPE AHVFKADLPG VKKEEVKVEV EDGNVLVVSG ERTKEKEDKN DATA SEQUENCE DKWHRVERSS GKFVRRFRLL EDAKVEEVKA GLENGVLTVT VPK 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.563 177.584 -0.034 0.000 1.274 44 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 44 A CB 0.000 18.802 19.000 -0.331 0.000 0.831 45 R N 1.848 122.334 120.500 -0.024 0.000 2.347 45 R HA 0.588 4.928 4.340 0.000 0.000 0.304 45 R C -0.430 175.903 176.300 0.054 0.000 1.072 45 R CA 0.383 56.499 56.100 0.028 0.000 0.980 45 R CB 0.675 30.987 30.300 0.019 0.000 0.986 45 R HN 0.744 nan 8.270 nan 0.000 0.448 46 M N 1.852 121.529 119.600 0.129 0.000 2.457 46 M HA 0.304 4.784 4.480 0.000 0.000 0.300 46 M C -1.097 175.329 176.300 0.210 0.000 1.141 46 M CA -0.885 54.520 55.300 0.176 0.000 0.901 46 M CB 2.587 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 1.049 121.537 120.400 0.148 0.000 2.228 47 D HA 0.450 5.090 4.640 0.000 0.000 0.247 47 D C -1.597 174.788 176.300 0.142 0.000 0.995 47 D CA 0.076 54.157 54.000 0.136 0.000 0.903 47 D CB 2.192 43.027 40.800 0.058 0.000 1.205 47 D HN 0.514 nan 8.370 nan 0.000 0.459 48 W N 3.092 124.319 121.300 -0.122 0.000 2.521 48 W HA 0.331 4.991 4.660 0.000 0.000 0.310 48 W C -1.080 175.245 176.519 -0.323 0.000 1.000 48 W CA -0.847 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 3.194 123.474 120.400 -0.200 0.000 2.221 49 K HA 0.475 4.795 4.320 0.000 0.000 0.243 49 K C -0.936 175.465 176.600 -0.332 0.000 0.968 49 K CA -0.983 55.127 56.287 -0.294 0.000 0.846 49 K CB 2.947 35.349 32.500 -0.164 0.000 1.141 49 K HN 0.395 nan 8.250 nan 0.000 0.434 50 E N 1.652 121.645 120.200 -0.346 0.000 2.224 50 E HA 0.189 4.539 4.350 0.000 0.000 0.265 50 E C -1.169 175.353 176.600 -0.129 0.000 0.878 50 E CA -0.521 55.709 56.400 -0.284 0.000 0.759 50 E CB 1.564 30.985 29.700 -0.465 0.000 1.164 50 E HN 0.675 nan 8.360 nan 0.000 0.414 51 T N 0.741 115.275 114.554 -0.033 0.000 2.948 51 T HA 0.412 4.762 4.350 0.000 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 1.528 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 0.845 178.169 177.300 0.040 0.000 1.146 52 P CA 0.964 64.077 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 0.040 0.000 2.216 53 E HA 0.317 4.667 4.350 0.000 0.000 0.192 53 E C 0.733 177.370 176.600 0.062 0.000 0.973 53 E CA 0.393 56.818 56.400 0.042 0.000 0.851 53 E CB 0.118 29.836 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 0.436 4.757 4.320 0.000 0.000 0.290 54 A C -1.628 176.102 177.584 0.243 0.000 1.086 54 A CA -0.753 51.367 52.037 0.138 0.000 0.665 54 A CB 0.572 19.627 19.000 0.091 0.000 1.279 54 A HN 0.197 nan 8.150 nan 0.000 0.423 55 H N 0.003 119.106 119.070 0.055 0.000 2.562 55 H HA 0.494 5.050 4.556 0.000 0.000 0.314 55 H C -0.822 174.432 175.328 -0.123 0.000 1.079 55 H CA -0.537 55.513 56.048 0.003 0.000 1.349 55 H CB 1.386 31.234 29.762 0.144 0.000 1.432 55 H HN 0.357 nan 8.280 nan 0.000 0.479 56 V N 5.459 125.290 119.914 -0.140 0.000 2.417 56 V HA 0.221 4.342 4.120 0.000 0.000 0.291 56 V C -0.539 175.354 176.094 -0.335 0.000 1.024 56 V CA -0.664 61.561 62.300 -0.125 0.000 0.861 56 V CB 0.835 32.633 31.823 -0.041 0.000 0.985 56 V HN 0.515 nan 8.190 nan 0.000 0.436 57 F N 3.625 123.548 119.950 -0.045 0.000 2.469 57 F HA 0.687 5.214 4.527 0.000 0.000 0.332 57 F C 0.376 176.123 175.800 -0.089 0.000 1.103 57 F CA -0.802 57.109 58.000 -0.149 0.000 0.979 57 F CB 1.723 40.501 39.000 -0.369 0.000 1.137 57 F HN 0.199 nan 8.300 nan 0.000 0.463 58 K N 1.985 122.438 120.400 0.089 0.000 2.318 58 K HA 0.885 5.205 4.320 0.000 0.000 0.249 58 K C -1.204 175.425 176.600 0.049 0.000 0.942 58 K CA -0.933 55.386 56.287 0.054 0.000 0.808 58 K CB 2.456 34.975 32.500 0.032 0.000 1.189 58 K HN 0.706 nan 8.250 nan 0.000 0.428 59 A N 2.150 124.980 122.820 0.017 0.000 2.408 59 A HA 0.369 4.689 4.320 0.000 0.000 0.295 59 A C -1.280 176.272 177.584 -0.052 0.000 1.040 59 A CA -0.810 51.218 52.037 -0.015 0.000 0.707 59 A CB 0.811 19.788 19.000 -0.038 0.000 1.235 59 A HN 0.563 nan 8.150 nan 0.000 0.418 60 D N 2.257 122.620 120.400 -0.061 0.000 2.339 60 D HA 0.391 5.031 4.640 0.000 0.000 0.256 60 D C -0.194 176.024 176.300 -0.137 0.000 1.214 60 D CA 0.593 54.551 54.000 -0.069 0.000 0.877 60 D CB 0.984 41.757 40.800 -0.046 0.000 1.111 60 D HN 0.423 nan 8.370 nan 0.000 0.478 61 L N 4.619 125.769 121.223 -0.121 0.000 2.725 61 L HA 0.211 4.551 4.340 0.000 0.000 0.270 61 L C -2.262 174.569 176.870 -0.065 0.000 1.422 61 L CA -1.463 53.281 54.840 -0.161 0.000 0.770 61 L CB 1.297 43.245 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 0.924 178.230 177.300 0.010 0.000 1.195 62 P CA 0.991 64.086 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 1.157 109.971 108.800 0.023 0.000 2.179 63 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 63 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 63 G C -0.139 174.791 174.900 0.051 0.000 1.010 63 G CA 0.008 45.130 45.100 0.037 0.000 0.736 63 G HN 0.552 nan 8.290 nan 0.000 0.513 64 V N 0.693 120.638 119.914 0.052 0.000 2.409 64 V HA 0.430 4.550 4.120 0.000 0.000 0.291 64 V C 0.537 176.670 176.094 0.066 0.000 1.020 64 V CA -1.015 61.334 62.300 0.081 0.000 0.848 64 V CB 1.693 33.590 31.823 0.123 0.000 0.990 64 V HN 0.317 nan 8.190 nan 0.000 0.430 65 K N 3.213 123.650 120.400 0.062 0.000 2.185 65 K HA 0.265 4.586 4.320 0.000 0.000 0.271 65 K C 1.088 177.719 176.600 0.053 0.000 1.013 65 K CA -0.643 55.672 56.287 0.047 0.000 0.943 65 K CB 1.314 33.836 32.500 0.037 0.000 0.998 65 K HN 0.721 nan 8.250 nan 0.000 0.468 66 K N 0.656 121.082 120.400 0.042 0.000 2.442 66 K HA -0.186 4.134 4.320 0.000 0.000 0.199 66 K C 0.509 177.131 176.600 0.036 0.000 1.044 66 K CA 1.440 57.752 56.287 0.042 0.000 0.941 66 K CB 0.036 32.554 32.500 0.031 0.000 0.759 66 K HN 0.390 nan 8.250 nan 0.000 0.472 67 E N 1.278 121.497 120.200 0.031 0.000 2.481 67 E HA -0.023 4.327 4.350 0.000 0.000 0.195 67 E C 0.702 177.313 176.600 0.018 0.000 1.047 67 E CA 0.649 57.062 56.400 0.020 0.000 0.867 67 E CB 0.339 30.048 29.700 0.015 0.000 0.858 67 E HN 0.490 nan 8.360 nan 0.000 0.513 68 E N -0.474 119.747 120.200 0.035 0.000 2.498 68 E HA 0.128 4.478 4.350 0.000 0.000 0.203 68 E C -0.382 176.242 176.600 0.040 0.000 1.013 68 E CA -0.039 56.378 56.400 0.028 0.000 0.927 68 E CB 1.187 30.918 29.700 0.052 0.000 1.012 68 E HN -0.064 nan 8.360 nan 0.000 0.482 69 V N 1.624 121.583 119.914 0.075 0.000 2.581 69 V HA 0.312 4.432 4.120 0.000 0.000 0.303 69 V C -0.241 175.885 176.094 0.053 0.000 1.041 69 V CA -0.788 61.583 62.300 0.118 0.000 0.907 69 V CB 1.953 33.883 31.823 0.177 0.000 0.994 69 V HN -0.038 nan 8.190 nan 0.000 0.442 70 K N 2.887 123.311 120.400 0.040 0.000 2.397 70 K HA 0.736 5.056 4.320 0.000 0.000 0.253 70 K C -1.948 174.665 176.600 0.022 0.000 0.932 70 K CA -0.485 55.809 56.287 0.011 0.000 0.795 70 K CB 2.206 34.691 32.500 -0.025 0.000 1.159 70 K HN 0.476 nan 8.250 nan 0.000 0.424 71 V N 4.237 124.156 119.914 0.008 0.000 2.407 71 V HA 0.406 4.526 4.120 0.000 0.000 0.291 71 V C -0.655 175.425 176.094 -0.023 0.000 1.018 71 V CA -0.614 61.682 62.300 -0.006 0.000 0.842 71 V CB 1.350 33.169 31.823 -0.007 0.000 0.996 71 V HN 0.876 nan 8.190 nan 0.000 0.426 72 E N 3.060 123.239 120.200 -0.036 0.000 2.450 72 E HA 0.739 5.089 4.350 0.000 0.000 0.272 72 E C -1.709 174.859 176.600 -0.054 0.000 0.967 72 E CA -0.975 55.402 56.400 -0.039 0.000 0.818 72 E CB 2.944 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 1.750 121.636 119.914 -0.046 0.000 2.380 73 V HA 0.245 4.365 4.120 0.000 0.000 0.286 73 V C -0.606 175.466 176.094 -0.037 0.000 1.015 73 V CA -0.561 61.709 62.300 -0.049 0.000 0.834 73 V CB 1.208 33.004 31.823 -0.044 0.000 1.009 73 V HN 0.543 nan 8.190 nan 0.000 0.428 74 E N 2.443 122.620 120.200 -0.038 0.000 2.254 74 E HA 0.336 4.686 4.350 0.000 0.000 0.261 74 E C -0.069 176.515 176.600 -0.026 0.000 1.051 74 E CA -0.639 55.743 56.400 -0.030 0.000 0.902 74 E CB 0.649 30.331 29.700 -0.031 0.000 1.168 74 E HN 0.695 nan 8.360 nan 0.000 0.423 75 D N 0.537 120.924 120.400 -0.021 0.000 2.845 75 D HA -0.287 4.354 4.640 0.000 0.000 0.229 75 D C 0.960 177.251 176.300 -0.015 0.000 1.170 75 D CA 1.359 55.349 54.000 -0.017 0.000 0.717 75 D CB -1.224 39.566 40.800 -0.017 0.000 1.073 75 D HN 0.922 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 3.559 3.960 0.000 0.000 0.242 76 G HA3 -0.401 3.559 3.960 0.000 0.000 0.242 76 G C 0.518 175.408 174.900 -0.016 0.000 1.069 76 G CA 0.734 45.825 45.100 -0.015 0.000 0.633 76 G HN 0.706 nan 8.290 nan 0.000 0.517 77 N N -0.658 118.032 118.700 -0.018 0.000 2.390 77 N HA 0.331 5.071 4.740 0.000 0.000 0.259 77 N C -0.587 174.907 175.510 -0.027 0.000 1.395 77 N CA 0.484 53.523 53.050 -0.018 0.000 0.852 77 N CB 0.417 38.901 38.487 -0.004 0.000 1.371 77 N HN 0.480 nan 8.380 nan 0.000 0.491 78 V N 1.895 121.786 119.914 -0.038 0.000 2.350 78 V HA 0.334 4.454 4.120 0.000 0.000 0.285 78 V C -0.210 175.840 176.094 -0.073 0.000 1.014 78 V CA -0.946 61.324 62.300 -0.050 0.000 0.831 78 V CB 1.481 33.279 31.823 -0.042 0.000 1.000 78 V HN 0.262 nan 8.190 nan 0.000 0.433 79 L N 7.485 128.639 121.223 -0.115 0.000 2.410 79 L HA 0.421 4.761 4.340 0.000 0.000 0.273 79 L C -0.243 176.564 176.870 -0.105 0.000 1.144 79 L CA 0.711 55.448 54.840 -0.172 0.000 0.863 79 L CB 1.020 42.842 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 0.408 4.528 4.120 0.000 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 1.703 33.507 31.823 -0.032 0.000 1.001 80 V HN 0.528 nan 8.190 nan 0.000 0.428 81 V N 4.743 124.680 119.914 0.039 0.000 2.347 81 V HA 0.786 4.906 4.120 0.000 0.000 0.280 81 V C 0.146 176.357 176.094 0.195 0.000 1.021 81 V CA -0.155 62.206 62.300 0.103 0.000 0.847 81 V CB 1.361 33.251 31.823 0.110 0.000 0.990 81 V HN 1.012 nan 8.190 nan 0.000 0.444 82 S N 2.936 118.722 115.700 0.143 0.000 2.607 82 S HA 1.032 5.502 4.470 0.000 0.000 0.273 82 S C -0.324 174.050 174.600 -0.377 0.000 1.148 82 S CA -0.110 58.047 58.200 -0.072 0.000 0.833 82 S CB 2.419 65.540 63.200 -0.131 0.000 1.130 82 S HN 1.545 nan 8.310 nan 0.000 0.470 83 G N -0.065 108.026 108.800 -1.180 0.000 2.323 83 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 83 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 83 G C -2.198 172.026 174.900 -1.126 0.000 1.278 83 G CA -0.630 43.909 45.100 -0.934 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 -0.443 0.000 2.314 84 E HA 0.568 4.918 4.350 0.000 0.000 0.272 84 E C -0.815 175.845 176.600 0.100 0.000 0.884 84 E CA -0.942 55.356 56.400 -0.171 0.000 0.753 84 E CB 1.788 31.416 29.700 -0.119 0.000 1.213 84 E HN 0.311 nan 8.360 nan 0.000 0.432 85 R N 3.092 123.693 120.500 0.167 0.000 2.522 85 R HA 0.223 4.564 4.340 0.000 0.000 0.290 85 R C -1.063 175.282 176.300 0.076 0.000 1.216 85 R CA -0.195 56.001 56.100 0.159 0.000 1.250 85 R CB -0.151 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 3.123 117.709 114.554 0.054 0.000 2.891 86 T HA -0.104 4.246 4.350 0.000 0.000 0.296 86 T C 0.439 175.154 174.700 0.025 0.000 1.025 86 T CA 0.488 62.606 62.100 0.029 0.000 1.149 86 T CB 0.368 69.251 68.868 0.027 0.000 1.007 86 T HN 0.165 nan 8.240 nan 0.000 0.528 87 K N 2.559 122.963 120.400 0.007 0.000 2.297 87 K HA 0.150 4.470 4.320 0.000 0.000 0.286 87 K C 0.149 176.756 176.600 0.011 0.000 1.053 87 K CA -0.334 55.948 56.287 -0.009 0.000 0.940 87 K CB 0.775 33.251 32.500 -0.040 0.000 1.019 87 K HN 0.418 nan 8.250 nan 0.000 0.475 88 E N 4.123 124.345 120.200 0.036 0.000 2.110 88 E HA 0.047 4.397 4.350 0.000 0.000 0.300 88 E C 0.044 176.711 176.600 0.111 0.000 1.278 88 E CA 0.260 56.709 56.400 0.083 0.000 1.365 88 E CB -0.202 29.576 29.700 0.130 0.000 1.283 88 E HN 0.568 nan 8.360 nan 0.000 0.490 89 K N 1.421 121.858 120.400 0.061 0.000 2.077 89 K HA -0.258 4.062 4.320 0.000 0.000 0.213 89 K C 0.367 177.051 176.600 0.141 0.000 1.051 89 K CA 1.696 58.023 56.287 0.068 0.000 0.929 89 K CB -0.257 32.261 32.500 0.031 0.000 0.715 89 K HN 0.477 nan 8.250 nan 0.000 0.451 90 E N -0.247 120.024 120.200 0.119 0.000 3.582 90 E HA -0.180 4.170 4.350 0.000 0.000 0.231 90 E C -0.679 175.975 176.600 0.090 0.000 1.450 90 E CA 1.674 58.142 56.400 0.114 0.000 2.201 90 E CB -0.685 29.112 29.700 0.162 0.000 2.094 90 E HN 0.456 nan 8.360 nan 0.000 0.494 91 D N 0.185 120.631 120.400 0.076 0.000 2.392 91 D HA 0.284 4.924 4.640 0.000 0.000 0.246 91 D C 0.013 176.349 176.300 0.059 0.000 1.013 91 D CA -0.665 53.367 54.000 0.053 0.000 0.993 91 D CB 0.902 41.717 40.800 0.026 0.000 1.219 91 D HN 0.315 nan 8.370 nan 0.000 0.538 92 K N -0.297 120.129 120.400 0.043 0.000 2.486 92 K HA -0.001 4.319 4.320 0.000 0.000 0.194 92 K C 1.210 177.819 176.600 0.015 0.000 1.033 92 K CA 0.059 56.371 56.287 0.041 0.000 1.004 92 K CB 0.043 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 1.407 120.107 118.700 -0.000 0.000 2.309 93 N HA -0.083 4.657 4.740 0.000 0.000 0.182 93 N C 0.013 175.491 175.510 -0.053 0.000 1.018 93 N CA 0.960 53.997 53.050 -0.021 0.000 0.876 93 N CB -0.011 38.463 38.487 -0.021 0.000 0.972 93 N HN 0.195 nan 8.380 nan 0.000 0.434 94 D N 0.464 120.822 120.400 -0.070 0.000 2.360 94 D HA 0.143 4.783 4.640 0.000 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 0.394 120.562 120.400 -0.387 0.000 2.535 95 K HA 0.303 4.623 4.320 0.000 0.000 0.250 95 K C -1.665 174.559 176.600 -0.627 0.000 0.948 95 K CA -0.763 55.304 56.287 -0.366 0.000 0.796 95 K CB 0.980 33.294 32.500 -0.310 0.000 1.216 95 K HN 0.356 nan 8.250 nan 0.000 0.432 96 W N 4.148 125.289 121.300 -0.266 0.000 2.349 96 W HA 0.324 4.985 4.660 0.000 0.000 0.309 96 W C 1.007 177.372 176.519 -0.257 0.000 1.083 96 W CA -0.512 56.703 57.345 -0.218 0.000 1.224 96 W CB 0.880 30.285 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 4.805 4.556 0.000 0.000 0.269 97 H C 0.461 175.867 175.328 0.129 0.000 0.962 97 H CA 0.430 56.543 56.048 0.110 0.000 1.230 97 H CB 0.785 30.575 29.762 0.046 0.000 1.445 97 H HN 0.189 nan 8.280 nan 0.000 0.528 98 R N 0.052 120.721 120.500 0.281 0.000 2.561 98 R HA 0.394 4.734 4.340 0.000 0.000 0.266 98 R C -2.206 174.227 176.300 0.222 0.000 1.091 98 R CA -0.427 55.796 56.100 0.205 0.000 0.927 98 R CB 1.461 31.858 30.300 0.160 0.000 1.240 98 R HN -0.161 nan 8.270 nan 0.000 0.449 99 V N 4.356 124.342 119.914 0.120 0.000 2.532 99 V HA 0.389 4.509 4.120 0.000 0.000 0.294 99 V C -0.200 175.905 176.094 0.018 0.000 1.036 99 V CA -0.479 61.850 62.300 0.049 0.000 0.876 99 V CB 1.606 33.381 31.823 -0.079 0.000 1.012 99 V HN 0.960 nan 8.190 nan 0.000 0.432 100 E N 2.337 122.554 120.200 0.027 0.000 2.536 100 E HA 0.252 4.602 4.350 0.000 0.000 0.220 100 E C 0.350 176.955 176.600 0.008 0.000 0.876 100 E CA -0.387 56.023 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 4.562 4.340 0.000 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 1.015 31.330 30.300 0.024 0.000 0.993 101 R HN 0.023 nan 8.270 nan 0.000 0.459 102 S N 0.889 116.586 115.700 -0.004 0.000 2.669 102 S HA 0.544 5.014 4.470 0.000 0.000 0.270 102 S C 0.039 174.642 174.600 0.006 0.000 1.225 102 S CA -0.712 57.486 58.200 -0.005 0.000 0.991 102 S CB 1.649 64.854 63.200 0.008 0.000 0.987 102 S HN 0.690 nan 8.310 nan 0.000 0.552 103 S N -0.711 114.992 115.700 0.007 0.000 2.625 103 S HA 0.953 5.423 4.470 0.000 0.000 0.271 103 S C 0.076 174.694 174.600 0.031 0.000 1.161 103 S CA -0.299 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 0.864 109.688 108.800 0.041 0.000 2.352 104 G HA2 0.091 4.052 3.960 0.000 0.000 0.324 104 G HA3 0.091 4.052 3.960 0.000 0.000 0.324 104 G C -1.593 173.326 174.900 0.032 0.000 1.249 104 G CA -0.854 44.261 45.100 0.023 0.000 1.053 104 G HN 0.839 nan 8.290 nan 0.000 0.492 105 K N -0.165 120.226 120.400 -0.014 0.000 2.144 105 K HA 0.651 4.971 4.320 0.000 0.000 0.270 105 K C -0.484 176.120 176.600 0.006 0.000 1.005 105 K CA -0.107 56.120 56.287 -0.100 0.000 0.932 105 K CB 0.857 33.287 32.500 -0.117 0.000 1.021 105 K HN 0.663 nan 8.250 nan 0.000 0.462 106 F N -1.630 118.317 119.950 -0.004 0.000 2.588 106 F HA 0.673 5.200 4.527 0.000 0.000 0.310 106 F C -1.173 174.625 175.800 -0.002 0.000 1.082 106 F CA -1.289 56.711 58.000 -0.001 0.000 0.929 106 F CB 1.054 40.058 39.000 0.007 0.000 1.254 106 F HN 0.079 nan 8.300 nan 0.000 0.455 107 V N 3.231 123.283 119.914 0.230 0.000 2.668 107 V HA 0.676 4.796 4.120 0.000 0.000 0.304 107 V C -0.823 175.352 176.094 0.135 0.000 1.071 107 V CA -0.691 61.688 62.300 0.132 0.000 0.894 107 V CB 1.867 33.705 31.823 0.025 0.000 1.008 107 V HN 0.813 nan 8.190 nan 0.000 0.425 108 R N 3.402 123.985 120.500 0.138 0.000 2.575 108 R HA 0.675 5.015 4.340 0.000 0.000 0.293 108 R C -0.935 175.402 176.300 0.061 0.000 0.983 108 R CA -0.681 55.480 56.100 0.101 0.000 0.887 108 R CB 2.746 33.165 30.300 0.198 0.000 1.184 108 R HN 0.748 nan 8.270 nan 0.000 0.445 109 R N 2.382 122.844 120.500 -0.064 0.000 2.561 109 R HA 0.562 4.902 4.340 0.000 0.000 0.297 109 R C -0.912 175.229 176.300 -0.265 0.000 0.969 109 R CA -0.559 55.489 56.100 -0.087 0.000 0.879 109 R CB 1.718 31.959 30.300 -0.098 0.000 1.178 109 R HN 0.273 nan 8.270 nan 0.000 0.445 110 F N 0.737 120.547 119.950 -0.232 0.000 2.551 110 F HA 0.449 4.976 4.527 0.000 0.000 0.316 110 F C 0.265 175.920 175.800 -0.241 0.000 1.089 110 F CA -0.984 56.846 58.000 -0.282 0.000 0.915 110 F CB 2.041 40.756 39.000 -0.475 0.000 1.186 110 F HN 0.238 nan 8.300 nan 0.000 0.456 111 R N 3.784 124.271 120.500 -0.021 0.000 2.196 111 R HA 0.562 4.903 4.340 0.000 0.000 0.340 111 R C -0.979 175.338 176.300 0.028 0.000 1.043 111 R CA -0.245 55.852 56.100 -0.005 0.000 0.883 111 R CB 0.244 30.551 30.300 0.012 0.000 1.078 111 R HN 0.712 nan 8.270 nan 0.000 0.462 112 L N 4.068 125.300 121.223 0.016 0.000 2.479 112 L HA 0.282 4.622 4.340 0.000 0.000 0.248 112 L C 0.376 177.283 176.870 0.061 0.000 1.205 112 L CA -0.869 54.002 54.840 0.051 0.000 0.817 112 L CB 0.324 42.385 42.059 0.002 0.000 1.162 112 L HN 0.482 nan 8.230 nan 0.000 0.486 113 L N 0.772 122.024 121.223 0.049 0.000 2.426 113 L HA 0.060 4.400 4.340 0.000 0.000 0.271 113 L C 1.453 178.336 176.870 0.022 0.000 1.169 113 L CA -0.245 54.623 54.840 0.047 0.000 0.836 113 L CB 0.381 42.453 42.059 0.023 0.000 1.112 113 L HN 0.601 nan 8.230 nan 0.000 0.465 114 E N 1.692 121.909 120.200 0.028 0.000 2.396 114 E HA -0.164 4.186 4.350 0.000 0.000 0.200 114 E C 0.066 176.672 176.600 0.009 0.000 1.023 114 E CA 0.832 57.242 56.400 0.017 0.000 0.857 114 E CB -0.067 29.645 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 0.324 4.964 4.640 0.000 0.000 0.312 115 D C -0.811 175.481 176.300 -0.013 0.000 1.202 115 D CA -0.512 53.488 54.000 0.000 0.000 0.825 115 D CB 0.225 41.029 40.800 0.006 0.000 1.113 115 D HN -0.108 nan 8.370 nan 0.000 0.502 116 A N 1.570 124.379 122.820 -0.019 0.000 2.374 116 A HA 0.492 4.813 4.320 0.000 0.000 0.317 116 A C 0.320 177.892 177.584 -0.019 0.000 1.094 116 A CA -0.884 51.133 52.037 -0.034 0.000 0.765 116 A CB 1.387 20.359 19.000 -0.047 0.000 1.268 116 A HN 0.104 nan 8.150 nan 0.000 0.438 117 K N 2.627 123.017 120.400 -0.016 0.000 2.360 117 K HA 0.056 4.376 4.320 0.000 0.000 0.225 117 K C 1.184 177.780 176.600 -0.006 0.000 1.246 117 K CA 0.094 56.376 56.287 -0.007 0.000 1.198 117 K CB -0.640 31.860 32.500 -0.001 0.000 1.348 117 K HN 0.511 nan 8.250 nan 0.000 0.232 118 V N 0.583 120.491 119.914 -0.010 0.000 2.546 118 V HA -0.251 3.869 4.120 0.000 0.000 0.254 118 V C 1.623 177.711 176.094 -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 -0.506 119.690 120.200 -0.006 0.000 2.478 119 E HA -0.007 4.343 4.350 0.000 0.000 0.194 119 E C 1.565 178.165 176.600 -0.001 0.000 1.045 119 E CA 0.252 56.649 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 4.473 4.350 0.000 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 1.149 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 2.255 122.174 119.914 0.008 0.000 2.508 121 V HA 0.051 4.171 4.120 0.000 0.000 0.281 121 V C 0.200 176.302 176.094 0.014 0.000 1.041 121 V CA 0.161 62.469 62.300 0.013 0.000 1.016 121 V CB 0.612 32.432 31.823 -0.003 0.000 0.984 121 V HN 0.117 nan 8.190 nan 0.000 0.478 122 K N 3.274 123.689 120.400 0.025 0.000 2.166 122 K HA 0.886 5.206 4.320 0.000 0.000 0.245 122 K C -0.525 176.090 176.600 0.025 0.000 0.967 122 K CA -0.391 55.910 56.287 0.022 0.000 0.863 122 K CB 2.001 34.516 32.500 0.025 0.000 1.107 122 K HN 0.793 nan 8.250 nan 0.000 0.436 123 A N 0.800 123.632 122.820 0.020 0.000 2.414 123 A HA 0.703 5.023 4.320 0.000 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 1.234 20.242 19.000 0.013 0.000 1.215 123 A HN 0.664 nan 8.150 nan 0.000 0.430 124 G N 0.345 109.160 108.800 0.025 0.000 2.448 124 G HA2 0.653 4.613 3.960 0.000 0.000 0.324 124 G HA3 0.653 4.613 3.960 0.000 0.000 0.324 124 G C -1.579 173.334 174.900 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 0.652 121.887 121.223 0.020 0.000 2.404 125 L HA 0.759 5.099 4.340 0.000 0.000 0.272 125 L C -0.631 176.249 176.870 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 4.184 124.392 120.200 0.013 0.000 2.335 126 E HA 0.351 4.701 4.350 0.000 0.000 0.280 126 E C -0.804 175.801 176.600 0.009 0.000 0.918 126 E CA -0.521 55.885 56.400 0.011 0.000 0.765 126 E CB 1.119 30.826 29.700 0.011 0.000 1.218 126 E HN 0.674 nan 8.360 nan 0.000 0.425 127 N N 2.781 121.486 118.700 0.009 0.000 2.727 127 N HA -0.234 4.506 4.740 0.000 0.000 0.249 127 N C 0.571 176.083 175.510 0.004 0.000 1.048 127 N CA 1.462 54.516 53.050 0.007 0.000 0.714 127 N CB -1.306 37.185 38.487 0.006 0.000 0.959 127 N HN 1.027 nan 8.380 nan 0.000 0.544 128 G N -2.322 106.480 108.800 0.004 0.000 2.166 128 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 128 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 128 G C -0.000 174.891 174.900 -0.015 0.000 0.986 128 G CA 0.550 45.647 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 4.800 4.120 0.000 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 1.730 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 4.957 126.176 121.223 -0.006 0.000 2.312 130 L HA 0.744 5.084 4.340 0.000 0.000 0.281 130 L C 0.140 177.022 176.870 0.021 0.000 1.070 130 L CA 0.858 55.702 54.840 0.008 0.000 0.805 130 L CB 1.745 43.805 42.059 0.003 0.000 1.174 130 L HN 0.743 nan 8.230 nan 0.000 0.434 131 T N 4.462 119.034 114.554 0.030 0.000 2.840 131 T HA 0.586 4.936 4.350 0.000 0.000 0.287 131 T C -0.949 173.787 174.700 0.059 0.000 0.991 131 T CA -0.400 61.727 62.100 0.046 0.000 0.964 131 T CB 1.424 70.314 68.868 0.036 0.000 0.954 131 T HN 0.332 nan 8.240 nan 0.000 0.438 132 V N 3.709 123.683 119.914 0.101 0.000 2.448 132 V HA 0.510 4.630 4.120 0.000 0.000 0.295 132 V C 0.046 176.253 176.094 0.189 0.000 1.025 132 V CA -0.757 61.609 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 0.990 nan 8.190 nan 0.000 0.431 133 T N 4.250 118.881 114.554 0.127 0.000 2.821 133 T HA 0.437 4.787 4.350 0.000 0.000 0.307 133 T C -0.259 174.517 174.700 0.126 0.000 1.034 133 T CA -0.371 61.805 62.100 0.127 0.000 0.953 133 T CB 1.193 70.105 68.868 0.074 0.000 0.968 133 T HN 0.312 nan 8.240 nan 0.000 0.462 134 V N 6.658 126.684 119.914 0.187 0.000 2.304 134 V HA 0.272 4.392 4.120 0.000 0.000 0.269 134 V C -2.216 173.923 176.094 0.075 0.000 1.036 134 V CA -2.233 60.147 62.300 0.134 0.000 0.840 134 V CB 0.544 32.492 31.823 0.209 0.000 1.036 134 V HN 0.630 nan 8.190 nan 0.000 0.466 135 P HA 0.118 nan 4.420 nan 0.000 0.266 135 P C -0.112 177.182 177.300 -0.010 0.000 1.195 135 P CA 0.200 63.313 63.100 0.023 0.000 0.768 135 P CB 0.699 32.410 31.700 0.018 0.000 0.838 136 K N 0.000 120.396 120.400 -0.007 0.000 2.780 136 K HA 0.000 4.320 4.320 0.000 0.000 0.191 136 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 136 K CB 0.000 32.500 32.500 0.000 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543