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 3ol4_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTTFMDNVLG WLHKGYPEGV PPKDYFALLA LLKRSLTEDE VVRAAQAILR DATA SEQUENCE STDGQSPVTD DDIRNAVHQI IEKEPTAEEI NQVAARLASV GWPLAV 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.771 174.700 0.118 0.000 1.109 5 T CA 0.000 62.139 62.100 0.064 0.000 1.349 5 T CB 0.000 68.879 68.868 0.018 0.000 0.612 6 T N 0.375 114.982 114.554 0.088 0.000 2.904 6 T HA 0.193 4.543 4.350 0.000 0.000 0.267 6 T C 2.316 177.076 174.700 0.100 0.000 1.059 6 T CA 2.941 65.092 62.100 0.086 0.000 1.137 6 T CB -0.975 67.927 68.868 0.056 0.000 0.879 6 T HN 0.618 nan 8.240 nan 0.000 0.467 7 T N -0.265 114.351 114.554 0.103 0.000 2.746 7 T HA -0.054 4.296 4.350 0.000 0.000 0.267 7 T C 1.705 176.477 174.700 0.121 0.000 1.039 7 T CA 1.505 63.662 62.100 0.096 0.000 1.142 7 T CB -0.525 68.393 68.868 0.083 0.000 0.866 7 T HN 0.465 nan 8.240 nan 0.000 0.444 8 F N 0.929 120.891 119.950 0.020 0.000 2.102 8 F HA -0.019 4.508 4.527 0.000 0.000 0.298 8 F C 2.283 178.100 175.800 0.029 0.000 1.105 8 F CA 1.979 59.990 58.000 0.018 0.000 1.239 8 F CB -0.385 38.619 39.000 0.008 0.000 0.991 8 F HN 0.180 nan 8.300 nan 0.000 0.474 9 M N 0.696 120.463 119.600 0.280 0.000 2.117 9 M HA -0.204 4.276 4.480 0.000 0.000 0.262 9 M C 1.682 178.037 176.300 0.091 0.000 1.065 9 M CA 1.835 57.241 55.300 0.177 0.000 1.114 9 M CB -0.858 31.836 32.600 0.158 0.000 1.361 9 M HN 0.040 nan 8.290 nan 0.000 0.408 10 D N 0.152 120.598 120.400 0.078 0.000 2.133 10 D HA -0.184 4.457 4.640 0.000 0.000 0.195 10 D C 1.715 178.042 176.300 0.045 0.000 0.997 10 D CA 1.316 55.353 54.000 0.061 0.000 0.840 10 D CB -0.481 40.350 40.800 0.051 0.000 0.947 10 D HN 0.448 nan 8.370 nan 0.000 0.452 11 N N 0.057 118.751 118.700 -0.009 0.000 2.106 11 N HA -0.100 4.640 4.740 0.000 0.000 0.188 11 N C 2.090 177.593 175.510 -0.012 0.000 1.029 11 N CA 0.630 53.653 53.050 -0.046 0.000 0.848 11 N CB -0.458 37.934 38.487 -0.158 0.000 1.007 11 N HN 0.097 nan 8.380 nan 0.000 0.423 12 V N 1.392 121.257 119.914 -0.081 0.000 2.358 12 V HA -0.144 3.976 4.120 0.000 0.000 0.246 12 V C 2.378 178.587 176.094 0.191 0.000 1.047 12 V CA 0.944 63.261 62.300 0.029 0.000 1.035 12 V CB -0.534 31.263 31.823 -0.044 0.000 0.658 12 V HN 0.160 nan 8.190 nan 0.000 0.452 13 L N 1.501 122.804 121.223 0.132 0.000 2.046 13 L HA -0.024 4.316 4.340 0.000 0.000 0.208 13 L C 2.399 179.393 176.870 0.206 0.000 1.077 13 L CA 2.327 57.256 54.840 0.148 0.000 0.747 13 L CB -1.474 40.678 42.059 0.154 0.000 0.896 13 L HN 0.298 nan 8.230 nan 0.000 0.432 14 G N -1.494 107.413 108.800 0.179 0.000 2.459 14 G HA2 -0.384 3.577 3.960 0.000 0.000 0.217 14 G HA3 -0.384 3.577 3.960 0.000 0.000 0.217 14 G C 1.438 176.434 174.900 0.159 0.000 1.183 14 G CA 0.793 45.987 45.100 0.157 0.000 0.776 14 G HN 0.604 nan 8.290 nan 0.000 0.552 15 W N 0.783 122.095 121.300 0.019 0.000 2.335 15 W HA -0.074 4.586 4.660 0.000 0.000 0.311 15 W C 2.209 178.754 176.519 0.044 0.000 1.213 15 W CA 1.508 58.860 57.345 0.012 0.000 1.274 15 W CB -0.436 29.011 29.460 -0.021 0.000 1.148 15 W HN 0.158 nan 8.180 nan 0.000 0.498 16 L N 0.285 121.521 121.223 0.020 0.000 2.046 16 L HA -0.227 4.113 4.340 0.000 0.000 0.208 16 L C 2.637 179.377 176.870 -0.217 0.000 1.077 16 L CA 2.176 56.885 54.840 -0.219 0.000 0.747 16 L CB -1.385 40.680 42.059 0.009 0.000 0.896 16 L HN 0.096 nan 8.230 nan 0.000 0.432 17 H N -0.489 118.536 119.070 -0.074 0.000 2.357 17 H HA -0.146 4.410 4.556 0.000 0.000 0.301 17 H C 2.230 177.485 175.328 -0.121 0.000 1.082 17 H CA 1.693 57.706 56.048 -0.057 0.000 1.342 17 H CB 0.112 29.860 29.762 -0.024 0.000 1.389 17 H HN 0.328 nan 8.280 nan 0.000 0.511 18 K N 0.287 120.661 120.400 -0.044 0.000 2.057 18 K HA -0.098 4.222 4.320 0.000 0.000 0.207 18 K C 2.394 178.827 176.600 -0.278 0.000 1.049 18 K CA 1.292 57.500 56.287 -0.131 0.000 0.931 18 K CB -0.239 32.193 32.500 -0.112 0.000 0.714 18 K HN 0.251 nan 8.250 nan 0.000 0.440 19 G N -0.681 107.800 108.800 -0.531 0.000 2.402 19 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 19 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 19 G C 0.036 174.446 174.900 -0.818 0.000 1.162 19 G CA 0.726 45.345 45.100 -0.802 0.000 0.777 19 G HN 0.325 nan 8.290 nan 0.000 0.539 20 Y N 0.117 120.252 120.300 -0.274 0.000 2.662 20 Y HA 0.346 4.896 4.550 0.000 0.000 0.358 20 Y C -1.795 174.059 175.900 -0.076 0.000 1.041 20 Y CA -1.930 56.078 58.100 -0.154 0.000 1.184 20 Y CB 1.997 40.365 38.460 -0.153 0.000 1.114 20 Y HN 0.038 nan 8.280 nan 0.000 0.650 21 P HA -0.116 nan 4.420 nan 0.000 0.222 21 P C 0.401 177.753 177.300 0.087 0.000 1.147 21 P CA 1.466 64.606 63.100 0.066 0.000 0.790 21 P CB 0.450 32.157 31.700 0.012 0.000 0.780 22 E N -1.112 119.140 120.200 0.086 0.000 2.603 22 E HA 0.420 4.770 4.350 0.000 0.000 0.211 22 E C 0.330 176.976 176.600 0.077 0.000 0.995 22 E CA -0.216 56.227 56.400 0.072 0.000 0.990 22 E CB 0.537 30.268 29.700 0.051 0.000 1.036 22 E HN 0.105 nan 8.360 nan 0.000 0.475 23 G N 0.179 109.034 108.800 0.092 0.000 2.428 23 G HA2 -0.125 3.835 3.960 0.000 0.000 0.681 23 G HA3 -0.125 3.835 3.960 0.000 0.000 0.681 23 G C -0.988 173.923 174.900 0.018 0.000 1.340 23 G CA -1.073 44.054 45.100 0.046 0.000 0.915 23 G HN -0.003 nan 8.290 nan 0.000 0.645 24 V N 3.235 123.087 119.914 -0.104 0.000 2.350 24 V HA 0.554 4.674 4.120 0.000 0.000 0.276 24 V C -1.304 174.790 176.094 0.001 0.000 1.028 24 V CA -1.024 61.097 62.300 -0.299 0.000 0.860 24 V CB 1.363 32.953 31.823 -0.389 0.000 0.990 24 V HN 0.740 nan 8.190 nan 0.000 0.453 25 P HA 0.266 nan 4.420 nan 0.000 0.275 25 P C -2.404 174.700 177.300 -0.327 0.000 1.227 25 P CA -1.787 61.268 63.100 -0.076 0.000 0.781 25 P CB 1.006 32.695 31.700 -0.018 0.000 0.906 26 P HA -0.212 nan 4.420 nan 0.000 0.216 26 P C 1.493 178.379 177.300 -0.690 0.000 1.150 26 P CA 2.065 64.344 63.100 -1.368 0.000 0.843 26 P CB -0.201 31.082 31.700 -0.696 0.000 0.787 27 K N -0.578 119.639 120.400 -0.306 0.000 2.218 27 K HA -0.183 4.137 4.320 0.000 0.000 0.205 27 K C 0.589 177.176 176.600 -0.022 0.000 1.046 27 K CA 1.929 58.147 56.287 -0.115 0.000 0.933 27 K CB -0.734 31.738 32.500 -0.048 0.000 0.728 27 K HN 0.070 nan 8.250 nan 0.000 0.454 28 D N -0.464 119.929 120.400 -0.011 0.000 2.342 28 D HA 0.030 4.670 4.640 0.000 0.000 0.221 28 D C 0.811 177.259 176.300 0.247 0.000 1.101 28 D CA 0.046 54.129 54.000 0.138 0.000 0.837 28 D CB 0.107 41.017 40.800 0.182 0.000 0.938 28 D HN 0.205 nan 8.370 nan 0.000 0.508 29 Y N -0.253 120.078 120.300 0.052 0.000 2.184 29 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 29 Y C 2.050 178.001 175.900 0.086 0.000 1.129 29 Y CA 0.003 58.127 58.100 0.040 0.000 1.144 29 Y CB -1.071 37.409 38.460 0.034 0.000 0.995 29 Y HN 0.034 nan 8.280 nan 0.000 0.513 30 F N 0.709 120.764 119.950 0.175 0.000 2.095 30 F HA -0.180 4.347 4.527 0.000 0.000 0.298 30 F C 2.337 178.196 175.800 0.098 0.000 1.104 30 F CA 1.573 59.637 58.000 0.107 0.000 1.232 30 F CB -0.542 38.501 39.000 0.073 0.000 0.987 30 F HN -0.044 nan 8.300 nan 0.000 0.475 31 A N 0.381 123.285 122.820 0.140 0.000 1.908 31 A HA -0.187 4.133 4.320 0.000 0.000 0.218 31 A C 2.127 179.710 177.584 -0.002 0.000 1.181 31 A CA 1.864 53.932 52.037 0.052 0.000 0.627 31 A CB -1.275 17.840 19.000 0.193 0.000 0.818 31 A HN 0.547 nan 8.150 nan 0.000 0.445 32 L N -0.314 120.951 121.223 0.071 0.000 2.027 32 L HA -0.052 4.288 4.340 0.000 0.000 0.206 32 L C 2.260 179.111 176.870 -0.032 0.000 1.074 32 L CA 1.709 56.604 54.840 0.091 0.000 0.745 32 L CB -0.501 41.614 42.059 0.093 0.000 0.898 32 L HN 0.381 nan 8.230 nan 0.000 0.433 33 L N -0.342 120.822 121.223 -0.100 0.000 2.083 33 L HA -0.153 4.187 4.340 0.000 0.000 0.209 33 L C 2.710 179.455 176.870 -0.209 0.000 1.083 33 L CA 1.118 55.876 54.840 -0.138 0.000 0.752 33 L CB -1.073 40.913 42.059 -0.122 0.000 0.899 33 L HN 0.387 nan 8.230 nan 0.000 0.433 34 A N 0.038 122.636 122.820 -0.371 0.000 1.902 34 A HA -0.210 4.110 4.320 0.000 0.000 0.217 34 A C 2.227 179.684 177.584 -0.211 0.000 1.181 34 A CA 1.577 53.388 52.037 -0.377 0.000 0.623 34 A CB -0.665 17.958 19.000 -0.629 0.000 0.818 34 A HN 0.298 nan 8.150 nan 0.000 0.443 35 L N -0.130 120.990 121.223 -0.172 0.000 2.046 35 L HA -0.105 4.235 4.340 0.000 0.000 0.208 35 L C 2.270 179.027 176.870 -0.188 0.000 1.077 35 L CA 1.683 56.424 54.840 -0.165 0.000 0.747 35 L CB -0.524 41.444 42.059 -0.152 0.000 0.896 35 L HN 0.415 nan 8.230 nan 0.000 0.432 36 L N -0.885 120.249 121.223 -0.148 0.000 2.201 36 L HA -0.145 4.195 4.340 0.000 0.000 0.212 36 L C 2.022 178.849 176.870 -0.071 0.000 1.105 36 L CA 0.800 55.574 54.840 -0.109 0.000 0.775 36 L CB -0.537 41.490 42.059 -0.053 0.000 0.913 36 L HN 0.187 nan 8.230 nan 0.000 0.440 37 K N -0.103 120.246 120.400 -0.085 0.000 2.374 37 K HA 0.107 4.428 4.320 0.000 0.000 0.196 37 K C 0.637 177.200 176.600 -0.062 0.000 1.023 37 K CA -0.050 56.200 56.287 -0.062 0.000 1.103 37 K CB 0.090 32.548 32.500 -0.070 0.000 0.848 37 K HN 0.192 nan 8.250 nan 0.000 0.528 38 R N 2.078 122.528 120.500 -0.084 0.000 2.570 38 R HA 0.030 4.370 4.340 0.000 0.000 0.277 38 R C -0.222 176.045 176.300 -0.055 0.000 1.039 38 R CA 0.456 56.510 56.100 -0.076 0.000 1.065 38 R CB 0.413 30.653 30.300 -0.101 0.000 0.964 38 R HN 0.098 nan 8.270 nan 0.000 0.428 39 S N 3.507 119.182 115.700 -0.042 0.000 2.588 39 S HA 0.417 4.887 4.470 0.000 0.000 0.275 39 S C -0.448 174.136 174.600 -0.028 0.000 1.130 39 S CA -1.128 57.055 58.200 -0.029 0.000 0.855 39 S CB 1.134 64.322 63.200 -0.019 0.000 1.116 39 S HN 0.439 nan 8.310 nan 0.000 0.472 40 L N 2.526 123.735 121.223 -0.022 0.000 2.439 40 L HA 0.352 4.692 4.340 0.000 0.000 0.269 40 L C 1.315 178.175 176.870 -0.016 0.000 1.179 40 L CA -0.545 54.282 54.840 -0.020 0.000 0.828 40 L CB 0.546 42.595 42.059 -0.017 0.000 1.106 40 L HN 0.995 nan 8.230 nan 0.000 0.467 41 T N -2.037 112.508 114.554 -0.015 0.000 2.813 41 T HA 0.027 4.377 4.350 0.000 0.000 0.297 41 T C 0.926 175.619 174.700 -0.012 0.000 1.036 41 T CA -0.505 61.587 62.100 -0.012 0.000 1.044 41 T CB 1.332 70.193 68.868 -0.011 0.000 0.993 41 T HN 0.689 nan 8.240 nan 0.000 0.535 42 E N 0.725 120.918 120.200 -0.011 0.000 2.070 42 E HA -0.209 4.141 4.350 0.000 0.000 0.197 42 E C 1.530 178.123 176.600 -0.012 0.000 1.004 42 E CA 1.994 58.388 56.400 -0.011 0.000 0.805 42 E CB -0.577 29.117 29.700 -0.010 0.000 0.744 42 E HN 0.725 nan 8.360 nan 0.000 0.451 43 D N 0.195 120.588 120.400 -0.012 0.000 2.149 43 D HA -0.156 4.485 4.640 0.000 0.000 0.198 43 D C 1.804 178.096 176.300 -0.014 0.000 0.990 43 D CA 1.296 55.288 54.000 -0.013 0.000 0.839 43 D CB -0.210 40.583 40.800 -0.011 0.000 0.948 43 D HN 0.447 nan 8.370 nan 0.000 0.460 44 E N 0.126 120.318 120.200 -0.013 0.000 2.072 44 E HA -0.103 4.247 4.350 0.000 0.000 0.191 44 E C 2.317 178.909 176.600 -0.014 0.000 0.985 44 E CA 0.522 56.914 56.400 -0.014 0.000 0.801 44 E CB 0.108 29.798 29.700 -0.016 0.000 0.750 44 E HN 0.058 nan 8.360 nan 0.000 0.452 45 V N 1.000 120.906 119.914 -0.013 0.000 2.287 45 V HA -0.260 3.861 4.120 0.000 0.000 0.248 45 V C 2.348 178.431 176.094 -0.018 0.000 1.053 45 V CA 1.438 63.731 62.300 -0.012 0.000 1.027 45 V CB -0.445 31.372 31.823 -0.010 0.000 0.646 45 V HN 0.142 nan 8.190 nan 0.000 0.447 46 V N -0.018 119.884 119.914 -0.020 0.000 2.287 46 V HA -0.304 3.816 4.120 0.000 0.000 0.248 46 V C 2.569 178.644 176.094 -0.031 0.000 1.053 46 V CA 2.575 64.859 62.300 -0.027 0.000 1.027 46 V CB -0.793 31.016 31.823 -0.024 0.000 0.646 46 V HN 0.511 nan 8.190 nan 0.000 0.447 47 R N 0.047 120.532 120.500 -0.025 0.000 2.075 47 R HA -0.133 4.207 4.340 0.000 0.000 0.232 47 R C 2.300 178.584 176.300 -0.026 0.000 1.126 47 R CA 1.589 57.675 56.100 -0.025 0.000 0.963 47 R CB -0.420 29.869 30.300 -0.017 0.000 0.858 47 R HN 0.484 nan 8.270 nan 0.000 0.435 48 A N 0.761 123.569 122.820 -0.021 0.000 1.902 48 A HA -0.087 4.233 4.320 0.000 0.000 0.217 48 A C 2.349 179.915 177.584 -0.031 0.000 1.181 48 A CA 1.647 53.674 52.037 -0.018 0.000 0.623 48 A CB -0.754 18.241 19.000 -0.008 0.000 0.818 48 A HN 0.536 nan 8.150 nan 0.000 0.443 49 A N -0.950 121.846 122.820 -0.040 0.000 1.877 49 A HA -0.221 4.099 4.320 0.000 0.000 0.216 49 A C 2.227 179.747 177.584 -0.106 0.000 1.186 49 A CA 1.781 53.778 52.037 -0.066 0.000 0.620 49 A CB -0.651 18.313 19.000 -0.060 0.000 0.822 49 A HN 0.636 nan 8.150 nan 0.000 0.443 50 Q N -0.523 119.224 119.800 -0.089 0.000 2.061 50 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 50 Q C 2.280 178.222 176.000 -0.096 0.000 0.984 50 Q CA 1.837 57.580 55.803 -0.101 0.000 0.846 50 Q CB -0.355 28.341 28.738 -0.070 0.000 0.902 50 Q HN 0.605 nan 8.270 nan 0.000 0.421 51 A N 0.645 123.426 122.820 -0.065 0.000 1.908 51 A HA -0.198 4.122 4.320 0.000 0.000 0.218 51 A C 1.998 179.549 177.584 -0.054 0.000 1.181 51 A CA 1.500 53.509 52.037 -0.047 0.000 0.627 51 A CB -0.686 18.299 19.000 -0.025 0.000 0.818 51 A HN 0.468 nan 8.150 nan 0.000 0.445 52 I N -0.463 120.069 120.570 -0.063 0.000 2.202 52 I HA -0.250 3.920 4.170 0.000 0.000 0.242 52 I C 2.398 178.445 176.117 -0.117 0.000 1.091 52 I CA 1.135 62.403 61.300 -0.054 0.000 1.368 52 I CB -0.283 37.698 38.000 -0.031 0.000 1.058 52 I HN 0.293 nan 8.210 nan 0.000 0.410 53 L N 0.017 121.090 121.223 -0.250 0.000 2.046 53 L HA -0.206 4.135 4.340 0.000 0.000 0.208 53 L C 2.673 179.397 176.870 -0.243 0.000 1.077 53 L CA 1.377 55.955 54.840 -0.437 0.000 0.747 53 L CB -0.622 41.110 42.059 -0.545 0.000 0.896 53 L HN 0.158 nan 8.230 nan 0.000 0.432 54 R N -0.211 120.199 120.500 -0.150 0.000 2.159 54 R HA -0.126 4.215 4.340 0.000 0.000 0.237 54 R C 2.000 178.278 176.300 -0.037 0.000 1.131 54 R CA 1.577 57.628 56.100 -0.082 0.000 0.982 54 R CB -0.249 30.015 30.300 -0.060 0.000 0.868 54 R HN 0.457 nan 8.270 nan 0.000 0.453 55 S N -1.114 114.572 115.700 -0.023 0.000 2.593 55 S HA 0.066 4.536 4.470 0.000 0.000 0.236 55 S C 0.300 174.936 174.600 0.060 0.000 0.991 55 S CA -0.407 57.803 58.200 0.016 0.000 0.963 55 S CB 0.538 63.745 63.200 0.011 0.000 0.865 55 S HN 0.189 nan 8.310 nan 0.000 0.488 56 T N -0.663 113.952 114.554 0.102 0.000 2.901 56 T HA 0.625 4.975 4.350 0.000 0.000 0.293 56 T C -0.535 174.364 174.700 0.331 0.000 1.084 56 T CA -0.215 62.017 62.100 0.220 0.000 1.008 56 T CB 1.914 70.992 68.868 0.350 0.000 1.170 56 T HN 0.086 nan 8.240 nan 0.000 0.509 57 D N -1.666 118.917 120.400 0.305 0.000 2.500 57 D HA 0.316 4.956 4.640 0.000 0.000 0.217 57 D C 1.539 177.901 176.300 0.102 0.000 1.159 57 D CA 0.467 54.646 54.000 0.299 0.000 0.828 57 D CB -0.151 40.735 40.800 0.143 0.000 1.039 57 D HN 1.205 nan 8.370 nan 0.000 0.512 58 G N 0.763 109.514 108.800 -0.082 0.000 2.279 58 G HA2 -0.377 3.584 3.960 0.000 0.000 0.223 58 G HA3 -0.377 3.584 3.960 0.000 0.000 0.223 58 G C 1.184 175.922 174.900 -0.269 0.000 1.015 58 G CA 0.330 45.119 45.100 -0.518 0.000 0.621 58 G HN 0.358 nan 8.290 nan 0.000 0.506 59 Q N 0.163 119.886 119.800 -0.128 0.000 2.226 59 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 59 Q C 0.494 176.456 176.000 -0.063 0.000 0.975 59 Q CA 1.330 57.085 55.803 -0.081 0.000 0.866 59 Q CB 0.009 28.725 28.738 -0.038 0.000 0.915 59 Q HN 0.474 nan 8.270 nan 0.000 0.440 60 S N 1.553 117.224 115.700 -0.048 0.000 2.667 60 S HA 0.316 4.786 4.470 0.000 0.000 0.304 60 S C -2.477 172.108 174.600 -0.025 0.000 1.135 60 S CA -1.157 57.030 58.200 -0.022 0.000 1.125 60 S CB 1.487 64.693 63.200 0.011 0.000 0.996 60 S HN -0.006 nan 8.310 nan 0.000 0.474 61 P HA 0.002 nan 4.420 nan 0.000 0.260 61 P C -0.456 176.857 177.300 0.022 0.000 1.185 61 P CA -0.100 62.980 63.100 -0.032 0.000 0.763 61 P CB 0.209 31.892 31.700 -0.028 0.000 0.776 62 V N 4.317 124.270 119.914 0.065 0.000 2.493 62 V HA 0.028 4.148 4.120 0.000 0.000 0.292 62 V C 1.232 177.366 176.094 0.067 0.000 1.016 62 V CA 0.408 62.768 62.300 0.100 0.000 1.097 62 V CB -0.299 31.627 31.823 0.172 0.000 0.947 62 V HN 0.683 nan 8.190 nan 0.000 0.479 63 T N 0.649 115.235 114.554 0.053 0.000 2.881 63 T HA 0.272 4.622 4.350 0.000 0.000 0.278 63 T C 0.774 175.499 174.700 0.042 0.000 0.982 63 T CA -0.690 61.435 62.100 0.041 0.000 0.989 63 T CB 1.195 70.081 68.868 0.031 0.000 1.058 63 T HN 0.519 nan 8.240 nan 0.000 0.529 64 D N 0.481 120.902 120.400 0.036 0.000 2.133 64 D HA -0.095 4.545 4.640 0.000 0.000 0.195 64 D C 1.605 177.922 176.300 0.029 0.000 0.997 64 D CA 1.281 55.300 54.000 0.032 0.000 0.840 64 D CB -0.285 40.530 40.800 0.026 0.000 0.947 64 D HN 0.598 nan 8.370 nan 0.000 0.452 65 D N 0.362 120.778 120.400 0.026 0.000 2.117 65 D HA -0.121 4.519 4.640 0.000 0.000 0.197 65 D C 1.534 177.850 176.300 0.028 0.000 0.987 65 D CA 0.867 54.882 54.000 0.024 0.000 0.829 65 D CB -0.296 40.516 40.800 0.019 0.000 0.961 65 D HN 0.173 nan 8.370 nan 0.000 0.460 66 D N 0.120 120.540 120.400 0.032 0.000 2.123 66 D HA -0.123 4.517 4.640 0.000 0.000 0.196 66 D C 2.261 178.584 176.300 0.039 0.000 0.992 66 D CA 0.557 54.579 54.000 0.037 0.000 0.833 66 D CB -0.288 40.542 40.800 0.050 0.000 0.954 66 D HN 0.296 nan 8.370 nan 0.000 0.455 67 I N 0.292 120.887 120.570 0.041 0.000 2.252 67 I HA -0.195 3.975 4.170 0.000 0.000 0.245 67 I C 2.601 178.740 176.117 0.037 0.000 1.102 67 I CA 0.651 61.974 61.300 0.038 0.000 1.385 67 I CB -0.153 37.871 38.000 0.040 0.000 1.064 67 I HN -0.092 nan 8.210 nan 0.000 0.414 68 R N 1.158 121.680 120.500 0.037 0.000 2.096 68 R HA -0.236 4.104 4.340 0.000 0.000 0.240 68 R C 2.162 178.508 176.300 0.077 0.000 1.139 68 R CA 2.169 58.299 56.100 0.050 0.000 0.952 68 R CB -0.208 30.119 30.300 0.045 0.000 0.854 68 R HN 0.340 nan 8.270 nan 0.000 0.436 69 N N 0.240 118.972 118.700 0.053 0.000 2.084 69 N HA -0.150 4.590 4.740 0.000 0.000 0.190 69 N C 1.578 177.124 175.510 0.060 0.000 1.030 69 N CA 1.668 54.744 53.050 0.044 0.000 0.849 69 N CB -0.491 38.004 38.487 0.013 0.000 1.012 69 N HN 0.360 nan 8.380 nan 0.000 0.423 70 A N 0.568 123.415 122.820 0.045 0.000 1.877 70 A HA -0.071 4.249 4.320 0.000 0.000 0.216 70 A C 2.502 180.112 177.584 0.044 0.000 1.186 70 A CA 1.373 53.431 52.037 0.036 0.000 0.620 70 A CB -0.798 18.215 19.000 0.021 0.000 0.822 70 A HN 0.110 nan 8.150 nan 0.000 0.443 71 V N -0.636 119.304 119.914 0.044 0.000 2.358 71 V HA -0.280 3.840 4.120 0.000 0.000 0.246 71 V C 2.401 178.520 176.094 0.041 0.000 1.047 71 V CA 2.397 64.714 62.300 0.028 0.000 1.035 71 V CB -1.045 30.784 31.823 0.010 0.000 0.658 71 V HN 0.833 nan 8.190 nan 0.000 0.452 72 H N -0.234 118.830 119.070 -0.009 0.000 2.352 72 H HA -0.230 4.326 4.556 0.000 0.000 0.299 72 H C 2.461 177.786 175.328 -0.005 0.000 1.097 72 H CA 2.131 58.174 56.048 -0.008 0.000 1.311 72 H CB 0.126 29.886 29.762 -0.004 0.000 1.377 72 H HN 0.417 nan 8.280 nan 0.000 0.504 73 Q N -0.173 119.738 119.800 0.186 0.000 2.135 73 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 73 Q C 2.071 178.108 176.000 0.061 0.000 0.981 73 Q CA 1.879 57.748 55.803 0.110 0.000 0.856 73 Q CB 0.060 28.834 28.738 0.060 0.000 0.902 73 Q HN 0.592 nan 8.270 nan 0.000 0.425 74 I N -0.086 120.504 120.570 0.034 0.000 2.296 74 I HA -0.189 3.982 4.170 0.000 0.000 0.242 74 I C 2.085 178.195 176.117 -0.012 0.000 1.087 74 I CA 0.770 62.074 61.300 0.006 0.000 1.393 74 I CB -0.053 37.946 38.000 -0.002 0.000 1.093 74 I HN 0.280 nan 8.210 nan 0.000 0.421 75 I N -1.707 118.839 120.570 -0.040 0.000 3.728 75 I HA 0.132 4.302 4.170 0.000 0.000 0.307 75 I C 0.121 176.180 176.117 -0.096 0.000 1.276 75 I CA 0.226 61.484 61.300 -0.069 0.000 1.285 75 I CB -0.282 37.664 38.000 -0.089 0.000 1.038 75 I HN 0.215 nan 8.210 nan 0.000 0.445 76 E N 2.395 122.537 120.200 -0.096 0.000 2.440 76 E HA -0.234 4.116 4.350 0.000 0.000 0.246 76 E C -0.456 176.024 176.600 -0.200 0.000 1.165 76 E CA 0.919 57.274 56.400 -0.074 0.000 0.726 76 E CB -1.511 28.186 29.700 -0.005 0.000 1.271 76 E HN 0.884 nan 8.360 nan 0.000 0.397 77 K N -1.413 118.694 120.400 -0.489 0.000 2.617 77 K HA 0.525 4.845 4.320 0.000 0.000 0.293 77 K C -0.889 175.310 176.600 -0.669 0.000 1.034 77 K CA -1.163 54.856 56.287 -0.446 0.000 0.884 77 K CB 1.049 33.439 32.500 -0.183 0.000 1.541 77 K HN -0.095 nan 8.250 nan 0.000 0.409 78 E N 1.877 121.901 120.200 -0.294 0.000 2.324 78 E HA 0.212 4.562 4.350 0.000 0.000 0.271 78 E C -2.335 174.181 176.600 -0.140 0.000 1.028 78 E CA -1.541 54.787 56.400 -0.120 0.000 0.890 78 E CB 0.611 30.329 29.700 0.030 0.000 1.004 78 E HN 0.266 nan 8.360 nan 0.000 0.431 79 P HA 0.103 nan 4.420 nan 0.000 0.275 79 P C -0.736 176.479 177.300 -0.142 0.000 1.228 79 P CA -0.357 62.679 63.100 -0.106 0.000 0.786 79 P CB 0.867 32.537 31.700 -0.050 0.000 0.927 80 T N -1.473 112.977 114.554 -0.173 0.000 2.824 80 T HA 0.452 4.802 4.350 0.000 0.000 0.277 80 T C 1.349 175.936 174.700 -0.189 0.000 0.975 80 T CA -0.105 61.848 62.100 -0.246 0.000 0.966 80 T CB 0.554 69.266 68.868 -0.261 0.000 1.054 80 T HN 0.271 nan 8.240 nan 0.000 0.533 81 A N 0.022 122.675 122.820 -0.278 0.000 1.933 81 A HA -0.033 4.287 4.320 0.000 0.000 0.218 81 A C 2.256 179.829 177.584 -0.018 0.000 1.175 81 A CA 1.905 53.753 52.037 -0.316 0.000 0.628 81 A CB -1.189 17.267 19.000 -0.908 0.000 0.814 81 A HN 0.969 nan 8.150 nan 0.000 0.444 82 E N 0.528 120.782 120.200 0.091 0.000 2.077 82 E HA -0.190 4.160 4.350 0.000 0.000 0.193 82 E C 1.816 178.474 176.600 0.097 0.000 0.989 82 E CA 1.930 58.468 56.400 0.229 0.000 0.800 82 E CB -0.328 29.464 29.700 0.153 0.000 0.746 82 E HN 0.716 nan 8.360 nan 0.000 0.452 83 E N -0.217 119.995 120.200 0.020 0.000 2.077 83 E HA -0.161 4.189 4.350 0.000 0.000 0.193 83 E C 2.025 178.634 176.600 0.015 0.000 0.989 83 E CA 1.116 57.515 56.400 -0.001 0.000 0.800 83 E CB -0.130 29.548 29.700 -0.037 0.000 0.746 83 E HN 0.281 nan 8.360 nan 0.000 0.452 84 I N 1.618 122.196 120.570 0.014 0.000 2.163 84 I HA -0.263 3.907 4.170 0.000 0.000 0.243 84 I C 2.224 178.376 176.117 0.058 0.000 1.085 84 I CA 1.407 62.724 61.300 0.028 0.000 1.347 84 I CB -1.323 36.686 38.000 0.014 0.000 1.044 84 I HN 0.129 nan 8.210 nan 0.000 0.408 85 N N 0.826 119.588 118.700 0.103 0.000 2.104 85 N HA -0.222 4.519 4.740 0.000 0.000 0.190 85 N C 1.872 177.421 175.510 0.065 0.000 1.024 85 N CA 1.355 54.476 53.050 0.118 0.000 0.853 85 N CB -0.050 38.557 38.487 0.201 0.000 1.008 85 N HN 0.368 nan 8.380 nan 0.000 0.424 86 Q N -0.644 119.186 119.800 0.050 0.000 2.112 86 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 86 Q C 1.966 177.979 176.000 0.022 0.000 0.987 86 Q CA 1.690 57.508 55.803 0.025 0.000 0.858 86 Q CB -0.032 28.715 28.738 0.015 0.000 0.905 86 Q HN 0.277 nan 8.270 nan 0.000 0.420 87 V N 0.570 120.499 119.914 0.025 0.000 2.379 87 V HA -0.222 3.898 4.120 0.000 0.000 0.245 87 V C 2.237 178.353 176.094 0.035 0.000 1.044 87 V CA 1.584 63.897 62.300 0.022 0.000 1.036 87 V CB -0.979 30.855 31.823 0.020 0.000 0.664 87 V HN 0.378 nan 8.190 nan 0.000 0.453 88 A N 0.340 123.189 122.820 0.047 0.000 1.908 88 A HA -0.163 4.157 4.320 0.000 0.000 0.218 88 A C 2.429 180.046 177.584 0.053 0.000 1.181 88 A CA 2.235 54.307 52.037 0.059 0.000 0.627 88 A CB -0.794 18.244 19.000 0.063 0.000 0.818 88 A HN 0.572 nan 8.150 nan 0.000 0.445 89 A N -0.490 122.354 122.820 0.040 0.000 1.933 89 A HA -0.128 4.192 4.320 0.000 0.000 0.218 89 A C 2.181 179.783 177.584 0.030 0.000 1.175 89 A CA 2.074 54.129 52.037 0.030 0.000 0.628 89 A CB -0.410 18.600 19.000 0.016 0.000 0.814 89 A HN 0.456 nan 8.150 nan 0.000 0.444 90 R N 0.074 120.589 120.500 0.025 0.000 2.075 90 R HA 0.021 4.362 4.340 0.000 0.000 0.232 90 R C 1.871 178.188 176.300 0.029 0.000 1.126 90 R CA 1.562 57.673 56.100 0.017 0.000 0.963 90 R CB -0.857 29.445 30.300 0.003 0.000 0.858 90 R HN 0.509 nan 8.270 nan 0.000 0.435 91 L N -0.192 121.059 121.223 0.047 0.000 2.046 91 L HA -0.093 4.247 4.340 0.000 0.000 0.208 91 L C 2.462 179.414 176.870 0.136 0.000 1.077 91 L CA 1.411 56.308 54.840 0.094 0.000 0.747 91 L CB -0.652 41.487 42.059 0.134 0.000 0.896 91 L HN 0.308 nan 8.230 nan 0.000 0.432 92 A N 0.058 122.937 122.820 0.099 0.000 1.972 92 A HA -0.213 4.108 4.320 0.000 0.000 0.219 92 A C 2.483 180.111 177.584 0.074 0.000 1.169 92 A CA 1.857 53.946 52.037 0.086 0.000 0.635 92 A CB -0.652 18.382 19.000 0.056 0.000 0.810 92 A HN 0.532 nan 8.150 nan 0.000 0.446 93 S N -0.297 115.437 115.700 0.057 0.000 2.507 93 S HA -0.011 4.459 4.470 0.000 0.000 0.235 93 S C 1.160 175.791 174.600 0.053 0.000 0.988 93 S CA 1.137 59.362 58.200 0.042 0.000 0.944 93 S CB -0.617 62.598 63.200 0.025 0.000 0.762 93 S HN 1.116 nan 8.310 nan 0.000 0.526 94 V N -2.996 116.967 119.914 0.080 0.000 3.176 94 V HA 0.726 4.846 4.120 0.000 0.000 0.332 94 V C 1.169 177.374 176.094 0.185 0.000 1.414 94 V CA -0.168 62.194 62.300 0.103 0.000 1.133 94 V CB -0.796 31.064 31.823 0.061 0.000 1.088 94 V HN 0.643 nan 8.190 nan 0.000 0.473 95 G N -0.558 108.337 108.800 0.158 0.000 2.198 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 95 G C -0.032 174.984 174.900 0.194 0.000 1.025 95 G CA 0.384 45.568 45.100 0.140 0.000 0.769 95 G HN 0.706 nan 8.290 nan 0.000 0.507 96 W N 0.556 121.858 121.300 0.003 0.000 2.287 96 W HA 0.417 5.077 4.660 0.001 0.000 0.313 96 W C -1.865 174.657 176.519 0.005 0.000 1.267 96 W CA -1.896 55.451 57.345 0.004 0.000 1.201 96 W CB 1.003 30.465 29.460 0.005 0.000 1.196 96 W HN 0.069 nan 8.180 nan 0.000 0.536 97 P HA 0.068 nan 4.420 nan 0.000 0.267 97 P C -0.877 176.388 177.300 -0.058 0.000 1.205 97 P CA 0.606 63.572 63.100 -0.223 0.000 0.765 97 P CB 0.503 31.993 31.700 -0.350 0.000 0.828 98 L N 1.983 123.200 121.223 -0.011 0.000 2.386 98 L HA 0.500 4.840 4.340 0.000 0.000 0.271 98 L C 1.319 178.196 176.870 0.011 0.000 0.993 98 L CA -0.831 54.027 54.840 0.030 0.000 0.819 98 L CB 1.942 44.032 42.059 0.051 0.000 1.294 98 L HN 0.310 nan 8.230 nan 0.000 0.414 99 A N 3.024 125.856 122.820 0.019 0.000 1.883 99 A HA -0.011 4.309 4.320 0.000 0.000 0.217 99 A C 0.982 178.576 177.584 0.017 0.000 1.186 99 A CA 1.347 53.391 52.037 0.013 0.000 0.624 99 A CB -0.093 18.918 19.000 0.018 0.000 0.822 99 A HN 0.392 nan 8.150 nan 0.000 0.444 100 V N 0.000 119.930 119.914 0.027 0.000 2.409 100 V HA 0.000 4.120 4.120 0.000 0.000 0.244 100 V CA 0.000 62.319 62.300 0.031 0.000 1.235 100 V CB 0.000 31.848 31.823 0.041 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556