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 2rk5_1_A DATA FIRST_RESID 3 DATA SEQUENCE QSREIADNTY IVLGTMTLND FNEYFETDLE SDNVDTIAGF YLTGVGTIPS DATA SEQUENCE QEEKEHFEVE SNGKHLELIN DKVKDGRVTK LKILVS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.933 176.000 -0.111 0.000 1.003 3 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 3 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 4 S N 0.543 116.095 115.700 -0.247 0.000 2.526 4 S HA 0.736 5.206 4.470 -0.001 0.000 0.293 4 S C -0.872 173.627 174.600 -0.168 0.000 1.092 4 S CA -0.539 57.459 58.200 -0.336 0.000 0.980 4 S CB 2.533 65.100 63.200 -1.056 0.000 1.048 4 S HN 0.120 nan 8.310 nan 0.000 0.483 5 R N 1.437 121.952 120.500 0.025 0.000 2.538 5 R HA 0.283 4.623 4.340 -0.001 0.000 0.292 5 R C -1.078 175.333 176.300 0.185 0.000 1.008 5 R CA -0.503 55.654 56.100 0.095 0.000 0.896 5 R CB 1.599 31.928 30.300 0.048 0.000 1.187 5 R HN 0.702 nan 8.270 nan 0.000 0.440 6 E N 4.105 124.406 120.200 0.168 0.000 2.290 6 E HA 0.067 4.416 4.350 -0.001 0.000 0.277 6 E C 0.656 177.200 176.600 -0.094 0.000 1.035 6 E CA -0.016 56.340 56.400 -0.074 0.000 0.873 6 E CB 0.688 30.345 29.700 -0.071 0.000 1.029 6 E HN 0.661 nan 8.360 nan 0.000 0.419 7 I N 1.247 121.725 120.570 -0.152 0.000 4.323 7 I HA 0.553 4.722 4.170 -0.001 0.000 0.328 7 I C 0.308 176.370 176.117 -0.092 0.000 1.310 7 I CA -0.356 60.895 61.300 -0.082 0.000 1.186 7 I CB 0.815 38.791 38.000 -0.041 0.000 1.130 7 I HN 0.360 nan 8.210 nan 0.000 0.411 8 A N 0.411 123.143 122.820 -0.146 0.000 2.564 8 A HA 0.492 4.812 4.320 -0.001 0.000 0.291 8 A C -1.676 175.815 177.584 -0.154 0.000 1.102 8 A CA -0.625 51.347 52.037 -0.109 0.000 0.660 8 A CB 0.456 19.414 19.000 -0.069 0.000 1.283 8 A HN 0.077 nan 8.150 nan 0.000 0.430 9 D N 1.059 121.404 120.400 -0.092 0.000 2.450 9 D HA 0.266 4.906 4.640 -0.001 0.000 0.247 9 D C 0.374 176.628 176.300 -0.077 0.000 1.162 9 D CA 1.418 55.373 54.000 -0.076 0.000 0.879 9 D CB -0.147 40.637 40.800 -0.026 0.000 1.163 9 D HN 0.597 nan 8.370 nan 0.000 0.472 10 N N 0.178 118.834 118.700 -0.074 0.000 2.708 10 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 10 N C -0.891 174.635 175.510 0.028 0.000 1.123 10 N CA 0.938 54.033 53.050 0.075 0.000 0.739 10 N CB -0.698 37.864 38.487 0.125 0.000 1.113 10 N HN 0.288 nan 8.380 nan 0.000 0.561 11 T N 0.066 114.431 114.554 -0.315 0.000 2.879 11 T HA 0.573 4.923 4.350 -0.001 0.000 0.290 11 T C -0.976 173.474 174.700 -0.417 0.000 0.993 11 T CA -0.434 61.563 62.100 -0.171 0.000 0.975 11 T CB 1.176 69.993 68.868 -0.085 0.000 0.981 11 T HN 0.118 nan 8.240 nan 0.000 0.439 12 Y N 1.472 121.846 120.300 0.123 0.000 2.553 12 Y HA 0.627 5.176 4.550 -0.002 0.000 0.347 12 Y C -0.305 175.645 175.900 0.085 0.000 1.019 12 Y CA -1.578 56.605 58.100 0.139 0.000 1.032 12 Y CB 1.447 40.083 38.460 0.293 0.000 1.284 12 Y HN 0.368 nan 8.280 nan 0.000 0.466 13 I N 4.027 124.718 120.570 0.202 0.000 2.354 13 I HA 0.442 4.612 4.170 -0.001 0.000 0.292 13 I C -0.432 175.753 176.117 0.113 0.000 0.989 13 I CA -0.867 60.502 61.300 0.116 0.000 1.188 13 I CB 1.292 39.324 38.000 0.054 0.000 1.342 13 I HN 0.445 nan 8.210 nan 0.000 0.457 14 V N 5.438 125.411 119.914 0.099 0.000 2.715 14 V HA 0.589 4.709 4.120 -0.001 0.000 0.310 14 V C -0.188 175.931 176.094 0.041 0.000 1.054 14 V CA -0.993 61.357 62.300 0.083 0.000 0.928 14 V CB 2.041 33.976 31.823 0.186 0.000 1.007 14 V HN 0.489 nan 8.190 nan 0.000 0.437 15 L N 3.857 125.097 121.223 0.028 0.000 2.453 15 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 15 L C 1.901 178.782 176.870 0.019 0.000 1.182 15 L CA 0.547 55.395 54.840 0.015 0.000 0.858 15 L CB 0.778 42.843 42.059 0.010 0.000 1.120 15 L HN 0.999 nan 8.230 nan 0.000 0.474 16 G N 1.041 109.840 108.800 -0.001 0.000 2.462 16 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 16 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 16 G C 1.367 176.275 174.900 0.013 0.000 1.121 16 G CA 1.096 46.192 45.100 -0.006 0.000 0.758 16 G HN 0.766 nan 8.290 nan 0.000 0.559 17 T N -1.835 112.729 114.554 0.016 0.000 3.118 17 T HA 0.236 4.585 4.350 -0.001 0.000 0.260 17 T C 1.275 175.994 174.700 0.032 0.000 1.139 17 T CA -0.100 62.012 62.100 0.021 0.000 1.085 17 T CB -0.130 68.747 68.868 0.015 0.000 0.934 17 T HN 0.212 nan 8.240 nan 0.000 0.518 18 M N 4.403 124.030 119.600 0.045 0.000 2.284 18 M HA 0.096 4.575 4.480 -0.001 0.000 0.351 18 M C 0.506 176.853 176.300 0.078 0.000 1.443 18 M CA 0.006 55.348 55.300 0.071 0.000 1.031 18 M CB 0.400 33.070 32.600 0.117 0.000 1.893 18 M HN 0.425 nan 8.290 nan 0.000 0.456 19 T N 2.440 117.038 114.554 0.073 0.000 2.856 19 T HA 0.152 4.502 4.350 -0.001 0.000 0.306 19 T C 1.249 176.006 174.700 0.095 0.000 1.062 19 T CA -0.722 61.418 62.100 0.066 0.000 1.083 19 T CB 0.728 69.629 68.868 0.054 0.000 0.984 19 T HN 0.803 nan 8.240 nan 0.000 0.542 20 L N 1.235 122.493 121.223 0.057 0.000 2.131 20 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 20 L C 2.618 179.554 176.870 0.111 0.000 1.092 20 L CA 1.132 56.000 54.840 0.047 0.000 0.759 20 L CB -0.592 41.456 42.059 -0.018 0.000 0.903 20 L HN 0.686 nan 8.230 nan 0.000 0.435 21 N N 0.086 118.835 118.700 0.083 0.000 2.120 21 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 21 N C 1.420 176.989 175.510 0.098 0.000 1.024 21 N CA 1.374 54.470 53.050 0.078 0.000 0.852 21 N CB -0.319 38.199 38.487 0.051 0.000 1.003 21 N HN 0.280 nan 8.380 nan 0.000 0.424 22 D N 0.057 120.520 120.400 0.105 0.000 2.117 22 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 22 D C 1.718 178.106 176.300 0.147 0.000 0.982 22 D CA 0.394 54.453 54.000 0.098 0.000 0.828 22 D CB -0.479 40.366 40.800 0.074 0.000 0.967 22 D HN 0.189 nan 8.370 nan 0.000 0.464 23 F N 1.734 121.724 119.950 0.067 0.000 2.095 23 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 23 F C 1.947 177.873 175.800 0.210 0.000 1.104 23 F CA 1.308 59.404 58.000 0.159 0.000 1.232 23 F CB -0.093 38.957 39.000 0.083 0.000 0.987 23 F HN -0.130 nan 8.300 nan 0.000 0.475 24 N N 0.508 119.412 118.700 0.341 0.000 2.166 24 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 24 N C 1.893 177.447 175.510 0.074 0.000 1.019 24 N CA 1.476 54.651 53.050 0.207 0.000 0.856 24 N CB -0.572 38.002 38.487 0.145 0.000 0.993 24 N HN 0.564 nan 8.380 nan 0.000 0.426 25 E N -0.357 119.873 120.200 0.050 0.000 2.072 25 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 25 E C 1.798 178.347 176.600 -0.085 0.000 0.985 25 E CA 0.758 57.153 56.400 -0.009 0.000 0.801 25 E CB -0.125 29.577 29.700 0.004 0.000 0.750 25 E HN 0.405 nan 8.360 nan 0.000 0.452 26 Y N -0.530 119.610 120.300 -0.267 0.000 2.163 26 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 26 Y C 1.430 176.922 175.900 -0.681 0.000 1.136 26 Y CA 1.736 59.527 58.100 -0.514 0.000 1.147 26 Y CB -0.031 37.997 38.460 -0.720 0.000 0.987 26 Y HN 0.035 nan 8.280 nan 0.000 0.509 27 F N 0.545 120.340 119.950 -0.258 0.000 2.727 27 F HA 0.149 4.676 4.527 0.000 0.000 0.302 27 F C 0.496 176.174 175.800 -0.204 0.000 1.097 27 F CA 0.404 58.209 58.000 -0.326 0.000 1.330 27 F CB -0.173 38.508 39.000 -0.533 0.000 1.084 27 F HN -0.015 nan 8.300 nan 0.000 0.578 28 E N 0.772 120.949 120.200 -0.038 0.000 2.416 28 E HA -0.183 4.166 4.350 -0.001 0.000 0.249 28 E C 0.047 176.661 176.600 0.023 0.000 1.124 28 E CA 0.618 57.004 56.400 -0.023 0.000 0.732 28 E CB -2.188 27.481 29.700 -0.051 0.000 1.286 28 E HN 0.467 nan 8.360 nan 0.000 0.394 29 T N -2.014 112.577 114.554 0.061 0.000 2.807 29 T HA 0.545 4.894 4.350 -0.001 0.000 0.277 29 T C -0.017 174.718 174.700 0.058 0.000 1.006 29 T CA -0.362 61.779 62.100 0.069 0.000 1.006 29 T CB 1.862 70.807 68.868 0.128 0.000 1.274 29 T HN 0.085 nan 8.240 nan 0.000 0.569 30 D N 0.097 120.518 120.400 0.035 0.000 2.952 30 D HA 0.203 4.842 4.640 -0.001 0.000 0.373 30 D C -0.141 176.155 176.300 -0.008 0.000 1.360 30 D CA -0.511 53.501 54.000 0.020 0.000 0.788 30 D CB -0.834 39.976 40.800 0.017 0.000 1.192 30 D HN 0.516 nan 8.370 nan 0.000 0.462 31 L N 1.177 122.358 121.223 -0.069 0.000 2.456 31 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 31 L C 0.738 177.538 176.870 -0.117 0.000 1.189 31 L CA 0.477 55.180 54.840 -0.228 0.000 0.846 31 L CB 0.453 42.076 42.059 -0.725 0.000 1.111 31 L HN 0.299 nan 8.230 nan 0.000 0.475 32 E N 1.850 122.084 120.200 0.056 0.000 2.390 32 E HA 0.649 4.998 4.350 -0.001 0.000 0.280 32 E C -1.475 175.295 176.600 0.283 0.000 0.992 32 E CA -0.920 55.562 56.400 0.136 0.000 0.790 32 E CB 2.144 31.895 29.700 0.084 0.000 1.248 32 E HN 0.360 nan 8.360 nan 0.000 0.447 33 S N 1.102 116.938 115.700 0.226 0.000 2.537 33 S HA 0.271 4.740 4.470 -0.001 0.000 0.271 33 S C -1.560 173.089 174.600 0.083 0.000 1.148 33 S CA -0.793 57.499 58.200 0.155 0.000 0.868 33 S CB 1.379 64.663 63.200 0.139 0.000 1.115 33 S HN 0.529 nan 8.310 nan 0.000 0.461 34 D N 2.758 123.185 120.400 0.043 0.000 2.455 34 D HA 0.186 4.826 4.640 -0.001 0.000 0.241 34 D C 0.868 177.178 176.300 0.016 0.000 1.138 34 D CA 1.300 55.315 54.000 0.025 0.000 0.877 34 D CB 0.076 40.883 40.800 0.011 0.000 1.187 34 D HN 0.722 nan 8.370 nan 0.000 0.451 35 N N 0.661 119.371 118.700 0.017 0.000 2.741 35 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 35 N C -1.623 173.896 175.510 0.015 0.000 1.115 35 N CA 0.446 53.502 53.050 0.010 0.000 0.724 35 N CB -0.831 37.654 38.487 -0.002 0.000 1.090 35 N HN 0.147 nan 8.380 nan 0.000 0.558 36 V N 0.106 120.041 119.914 0.034 0.000 2.656 36 V HA 0.412 4.531 4.120 -0.001 0.000 0.307 36 V C 0.437 176.564 176.094 0.054 0.000 1.051 36 V CA -0.640 61.690 62.300 0.049 0.000 0.893 36 V CB 2.025 33.901 31.823 0.088 0.000 0.999 36 V HN 0.091 nan 8.190 nan 0.000 0.426 37 D N 1.224 121.651 120.400 0.045 0.000 2.469 37 D HA 0.112 4.751 4.640 -0.001 0.000 0.240 37 D C 0.825 177.148 176.300 0.039 0.000 1.087 37 D CA 0.709 54.733 54.000 0.039 0.000 0.876 37 D CB 1.398 42.216 40.800 0.030 0.000 1.160 37 D HN 0.713 nan 8.370 nan 0.000 0.497 38 T N -1.746 112.833 114.554 0.041 0.000 2.930 38 T HA 0.343 4.693 4.350 -0.001 0.000 0.290 38 T C 1.040 175.754 174.700 0.023 0.000 1.052 38 T CA -0.689 61.430 62.100 0.031 0.000 1.017 38 T CB 2.134 71.021 68.868 0.030 0.000 1.137 38 T HN -0.247 nan 8.240 nan 0.000 0.511 39 I N 1.550 122.103 120.570 -0.028 0.000 2.286 39 I HA 0.044 4.213 4.170 -0.001 0.000 0.248 39 I C 2.567 178.698 176.117 0.024 0.000 1.115 39 I CA 1.916 63.146 61.300 -0.116 0.000 1.392 39 I CB -1.021 36.820 38.000 -0.265 0.000 1.065 39 I HN 0.886 nan 8.210 nan 0.000 0.418 40 A N 0.119 122.956 122.820 0.030 0.000 1.902 40 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 40 A C 2.451 180.100 177.584 0.109 0.000 1.181 40 A CA 1.663 53.741 52.037 0.068 0.000 0.623 40 A CB -1.700 17.320 19.000 0.033 0.000 0.818 40 A HN 0.488 nan 8.150 nan 0.000 0.443 41 G N -1.277 107.567 108.800 0.074 0.000 2.418 41 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 41 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 41 G C 1.481 176.408 174.900 0.045 0.000 1.158 41 G CA 1.144 46.273 45.100 0.048 0.000 0.771 41 G HN 0.507 nan 8.290 nan 0.000 0.545 42 F N 0.305 120.224 119.950 -0.050 0.000 2.102 42 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 42 F C 2.362 178.103 175.800 -0.099 0.000 1.105 42 F CA 1.700 59.660 58.000 -0.067 0.000 1.239 42 F CB -0.334 38.617 39.000 -0.081 0.000 0.991 42 F HN 0.219 nan 8.300 nan 0.000 0.474 43 Y N 0.637 120.907 120.300 -0.050 0.000 2.145 43 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 43 Y C 1.997 177.679 175.900 -0.363 0.000 1.145 43 Y CA 2.041 60.026 58.100 -0.192 0.000 1.148 43 Y CB -0.601 37.839 38.460 -0.033 0.000 0.981 43 Y HN 0.103 nan 8.280 nan 0.000 0.507 44 L N -0.136 120.974 121.223 -0.188 0.000 2.093 44 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 44 L C 2.650 179.287 176.870 -0.387 0.000 1.085 44 L CA 1.874 56.540 54.840 -0.291 0.000 0.755 44 L CB -1.040 40.977 42.059 -0.071 0.000 0.904 44 L HN 0.423 nan 8.230 nan 0.000 0.435 45 T N -3.403 110.937 114.554 -0.358 0.000 2.867 45 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 45 T C 1.894 176.275 174.700 -0.531 0.000 1.057 45 T CA 0.973 62.860 62.100 -0.356 0.000 1.136 45 T CB -0.705 68.003 68.868 -0.266 0.000 0.874 45 T HN 0.378 nan 8.240 nan 0.000 0.466 46 G N 1.624 109.887 108.800 -0.895 0.000 2.394 46 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.215 46 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.215 46 G C 1.750 175.935 174.900 -1.192 0.000 1.165 46 G CA 1.168 45.414 45.100 -1.423 0.000 0.784 46 G HN 0.692 nan 8.290 nan 0.000 0.535 47 V N -1.970 117.313 119.914 -1.052 0.000 2.649 47 V HA 0.419 4.538 4.120 -0.001 0.000 0.248 47 V C 2.014 177.893 176.094 -0.358 0.000 1.054 47 V CA 1.138 63.078 62.300 -0.601 0.000 1.073 47 V CB -0.805 30.633 31.823 -0.641 0.000 0.699 47 V HN 1.266 nan 8.190 nan 0.000 0.463 48 G N 1.191 109.779 108.800 -0.354 0.000 2.176 48 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.252 48 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.252 48 G C 0.271 175.078 174.900 -0.156 0.000 1.024 48 G CA 0.975 45.944 45.100 -0.219 0.000 0.755 48 G HN 1.715 nan 8.290 nan 0.000 0.507 49 T N -2.546 111.910 114.554 -0.164 0.000 3.097 49 T HA 0.579 4.929 4.350 -0.001 0.000 0.332 49 T C -0.385 174.270 174.700 -0.074 0.000 1.269 49 T CA -1.071 60.970 62.100 -0.099 0.000 1.076 49 T CB 1.803 70.622 68.868 -0.081 0.000 1.209 49 T HN 0.500 nan 8.240 nan 0.000 0.474 50 I N 4.749 125.299 120.570 -0.034 0.000 2.406 50 I HA 0.263 4.433 4.170 -0.001 0.000 0.293 50 I C -1.346 174.783 176.117 0.020 0.000 1.101 50 I CA -2.176 59.124 61.300 0.000 0.000 1.334 50 I CB -0.331 37.671 38.000 0.003 0.000 1.421 50 I HN 0.587 nan 8.210 nan 0.000 0.513 51 P HA 0.270 nan 4.420 nan 0.000 0.277 51 P C -0.365 176.969 177.300 0.057 0.000 1.276 51 P CA -0.222 62.921 63.100 0.072 0.000 0.788 51 P CB 1.027 32.810 31.700 0.140 0.000 1.114 52 S N -2.033 113.698 115.700 0.052 0.000 2.697 52 S HA 0.211 4.681 4.470 -0.001 0.000 0.289 52 S C 1.075 175.698 174.600 0.039 0.000 1.149 52 S CA -0.609 57.614 58.200 0.038 0.000 0.850 52 S CB 1.570 64.787 63.200 0.028 0.000 1.151 52 S HN 0.516 nan 8.310 nan 0.000 0.491 53 Q N 0.218 120.034 119.800 0.027 0.000 2.124 53 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 53 Q C 1.267 177.287 176.000 0.034 0.000 0.977 53 Q CA 2.075 57.893 55.803 0.025 0.000 0.850 53 Q CB -0.253 28.495 28.738 0.016 0.000 0.901 53 Q HN 0.803 nan 8.270 nan 0.000 0.429 54 E N 0.533 120.752 120.200 0.031 0.000 2.152 54 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 54 E C -0.073 176.552 176.600 0.043 0.000 0.983 54 E CA 0.985 57.404 56.400 0.032 0.000 0.818 54 E CB 0.338 30.053 29.700 0.025 0.000 0.758 54 E HN 0.351 nan 8.360 nan 0.000 0.467 55 E N 0.716 120.945 120.200 0.049 0.000 3.303 55 E HA 0.173 4.522 4.350 -0.001 0.000 0.215 55 E C -0.925 175.725 176.600 0.083 0.000 1.181 55 E CA -0.253 56.182 56.400 0.058 0.000 0.998 55 E CB 0.840 30.565 29.700 0.042 0.000 1.312 55 E HN 0.022 nan 8.360 nan 0.000 0.412 56 K N 1.414 121.881 120.400 0.111 0.000 2.319 56 K HA 0.181 4.501 4.320 -0.001 0.000 0.265 56 K C 0.182 176.913 176.600 0.217 0.000 1.000 56 K CA 0.019 56.391 56.287 0.141 0.000 0.943 56 K CB 0.727 33.306 32.500 0.132 0.000 0.950 56 K HN 0.194 nan 8.250 nan 0.000 0.485 57 E N 1.808 122.147 120.200 0.232 0.000 2.210 57 E HA 0.241 4.591 4.350 -0.001 0.000 0.266 57 E C -1.119 175.690 176.600 0.348 0.000 0.883 57 E CA -0.722 55.845 56.400 0.279 0.000 0.761 57 E CB 1.606 31.382 29.700 0.126 0.000 1.156 57 E HN 0.430 nan 8.360 nan 0.000 0.412 58 H N 1.075 120.257 119.070 0.187 0.000 2.457 58 H HA 0.470 5.026 4.556 -0.001 0.000 0.335 58 H C -1.102 174.397 175.328 0.284 0.000 1.115 58 H CA -0.486 55.702 56.048 0.233 0.000 1.219 58 H CB 0.887 30.735 29.762 0.144 0.000 1.471 58 H HN 0.302 nan 8.280 nan 0.000 0.491 59 F N 1.730 121.821 119.950 0.234 0.000 2.539 59 F HA 0.368 4.895 4.527 -0.001 0.000 0.318 59 F C -0.680 175.212 175.800 0.154 0.000 1.135 59 F CA -0.702 57.374 58.000 0.126 0.000 0.915 59 F CB 1.408 40.438 39.000 0.050 0.000 1.176 59 F HN 0.525 nan 8.300 nan 0.000 0.440 60 E N 5.142 125.145 120.200 -0.328 0.000 2.171 60 E HA 0.631 4.980 4.350 -0.001 0.000 0.271 60 E C -1.270 175.089 176.600 -0.403 0.000 0.916 60 E CA -0.909 55.363 56.400 -0.213 0.000 0.774 60 E CB 2.590 32.251 29.700 -0.065 0.000 1.128 60 E HN 0.471 nan 8.360 nan 0.000 0.403 61 V N -0.317 119.485 119.914 -0.187 0.000 3.078 61 V HA 0.582 4.701 4.120 -0.001 0.000 0.311 61 V C -0.768 175.288 176.094 -0.064 0.000 1.138 61 V CA -0.977 61.243 62.300 -0.133 0.000 1.007 61 V CB 2.048 33.858 31.823 -0.020 0.000 1.045 61 V HN 0.738 nan 8.190 nan 0.000 0.432 62 E N 1.280 121.422 120.200 -0.097 0.000 2.187 62 E HA 0.711 5.061 4.350 -0.001 0.000 0.268 62 E C -1.171 175.350 176.600 -0.131 0.000 0.896 62 E CA -0.405 55.861 56.400 -0.223 0.000 0.766 62 E CB 1.924 31.422 29.700 -0.337 0.000 1.142 62 E HN 1.050 nan 8.360 nan 0.000 0.408 63 S N 4.142 119.765 115.700 -0.128 0.000 2.603 63 S HA 0.278 4.747 4.470 -0.001 0.000 0.274 63 S C -0.989 173.580 174.600 -0.052 0.000 1.168 63 S CA -0.614 57.551 58.200 -0.059 0.000 0.963 63 S CB 0.572 63.762 63.200 -0.016 0.000 1.078 63 S HN 0.721 nan 8.310 nan 0.000 0.477 64 N N 2.734 121.411 118.700 -0.038 0.000 2.721 64 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 64 N C 0.874 176.366 175.510 -0.030 0.000 1.072 64 N CA 1.912 54.948 53.050 -0.023 0.000 0.710 64 N CB -1.535 36.948 38.487 -0.007 0.000 0.993 64 N HN 1.677 nan 8.380 nan 0.000 0.547 65 G N -2.033 106.731 108.800 -0.061 0.000 2.184 65 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.264 65 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.264 65 G C 0.084 174.952 174.900 -0.055 0.000 0.975 65 G CA 1.063 46.130 45.100 -0.055 0.000 0.642 65 G HN 0.526 nan 8.290 nan 0.000 0.536 66 K N 1.015 121.370 120.400 -0.074 0.000 2.130 66 K HA 0.620 4.940 4.320 -0.001 0.000 0.268 66 K C -0.025 176.488 176.600 -0.144 0.000 0.983 66 K CA -0.576 55.697 56.287 -0.023 0.000 0.893 66 K CB 0.799 33.314 32.500 0.024 0.000 1.066 66 K HN 0.386 nan 8.250 nan 0.000 0.450 67 H N 3.040 122.130 119.070 0.033 0.000 2.519 67 H HA 0.291 4.847 4.556 -0.001 0.000 0.316 67 H C -0.594 174.753 175.328 0.032 0.000 1.065 67 H CA -0.505 55.558 56.048 0.024 0.000 1.264 67 H CB 0.773 30.548 29.762 0.021 0.000 1.413 67 H HN 0.227 nan 8.280 nan 0.000 0.465 68 L N 2.625 123.908 121.223 0.101 0.000 2.329 68 L HA 0.339 4.678 4.340 -0.001 0.000 0.279 68 L C 0.339 177.262 176.870 0.088 0.000 1.014 68 L CA -0.524 54.362 54.840 0.077 0.000 0.814 68 L CB 2.186 44.273 42.059 0.046 0.000 1.257 68 L HN 0.530 nan 8.230 nan 0.000 0.424 69 E N 3.173 123.433 120.200 0.100 0.000 2.165 69 E HA 0.490 4.839 4.350 -0.001 0.000 0.266 69 E C -1.671 175.002 176.600 0.121 0.000 0.889 69 E CA -0.802 55.670 56.400 0.120 0.000 0.756 69 E CB 1.479 31.257 29.700 0.130 0.000 1.131 69 E HN 0.330 nan 8.360 nan 0.000 0.411 70 L N 5.754 127.086 121.223 0.181 0.000 2.307 70 L HA 0.536 4.876 4.340 -0.001 0.000 0.284 70 L C -0.497 176.456 176.870 0.138 0.000 1.023 70 L CA -0.348 54.590 54.840 0.164 0.000 0.810 70 L CB 1.393 43.643 42.059 0.318 0.000 1.231 70 L HN 0.540 nan 8.230 nan 0.000 0.423 71 I N 3.104 123.629 120.570 -0.076 0.000 2.619 71 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 71 I C -0.513 175.442 176.117 -0.270 0.000 1.100 71 I CA -1.034 60.160 61.300 -0.178 0.000 1.043 71 I CB 2.062 39.880 38.000 -0.303 0.000 1.239 71 I HN 0.642 nan 8.210 nan 0.000 0.420 72 N N 3.366 121.923 118.700 -0.238 0.000 2.458 72 N HA -0.060 4.680 4.740 -0.001 0.000 0.258 72 N C -0.318 175.114 175.510 -0.130 0.000 1.219 72 N CA 0.182 53.092 53.050 -0.233 0.000 0.902 72 N CB 1.935 40.380 38.487 -0.071 0.000 1.076 72 N HN 0.780 nan 8.380 nan 0.000 0.455 73 D N 0.157 120.487 120.400 -0.118 0.000 2.470 73 D HA 0.067 4.706 4.640 -0.001 0.000 0.238 73 D C -0.561 175.714 176.300 -0.041 0.000 1.054 73 D CA 0.514 54.475 54.000 -0.064 0.000 0.896 73 D CB 0.455 41.224 40.800 -0.052 0.000 1.118 73 D HN 0.546 nan 8.370 nan 0.000 0.497 74 K N 0.104 120.476 120.400 -0.047 0.000 2.543 74 K HA 0.538 4.857 4.320 -0.001 0.000 0.255 74 K C -2.057 174.529 176.600 -0.023 0.000 0.934 74 K CA -0.750 55.522 56.287 -0.026 0.000 0.810 74 K CB 2.134 34.623 32.500 -0.019 0.000 1.315 74 K HN -0.152 nan 8.250 nan 0.000 0.433 75 V N 3.998 123.907 119.914 -0.008 0.000 2.656 75 V HA 0.605 4.724 4.120 -0.001 0.000 0.307 75 V C -1.062 175.034 176.094 0.004 0.000 1.051 75 V CA -0.840 61.461 62.300 0.002 0.000 0.893 75 V CB 2.054 33.886 31.823 0.015 0.000 0.999 75 V HN 0.706 nan 8.190 nan 0.000 0.426 76 K N 2.462 122.865 120.400 0.004 0.000 2.541 76 K HA 0.414 4.733 4.320 -0.001 0.000 0.250 76 K C -0.729 175.874 176.600 0.005 0.000 0.950 76 K CA -0.769 55.520 56.287 0.004 0.000 0.805 76 K CB 1.697 34.198 32.500 0.002 0.000 1.166 76 K HN 0.714 nan 8.250 nan 0.000 0.430 77 D N 2.005 122.408 120.400 0.005 0.000 2.708 77 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 77 D C 0.799 177.102 176.300 0.005 0.000 1.146 77 D CA 2.089 56.091 54.000 0.004 0.000 0.662 77 D CB -0.922 39.880 40.800 0.003 0.000 1.059 77 D HN 1.038 nan 8.370 nan 0.000 0.428 78 G N -0.561 108.244 108.800 0.008 0.000 2.184 78 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.264 78 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.264 78 G C 0.346 175.254 174.900 0.014 0.000 0.975 78 G CA 0.482 45.587 45.100 0.009 0.000 0.642 78 G HN 0.623 nan 8.290 nan 0.000 0.536 79 R N -0.215 120.294 120.500 0.014 0.000 2.338 79 R HA 0.554 4.893 4.340 -0.001 0.000 0.317 79 R C 0.096 176.407 176.300 0.017 0.000 0.968 79 R CA -0.743 55.366 56.100 0.016 0.000 0.849 79 R CB 2.221 32.527 30.300 0.010 0.000 1.128 79 R HN 0.078 nan 8.270 nan 0.000 0.448 80 V N 3.223 123.154 119.914 0.029 0.000 2.415 80 V HA 0.009 4.129 4.120 -0.001 0.000 0.267 80 V C 1.371 177.452 176.094 -0.021 0.000 1.042 80 V CA 0.359 62.658 62.300 -0.001 0.000 1.000 80 V CB 0.738 32.556 31.823 -0.008 0.000 1.015 80 V HN 1.027 nan 8.190 nan 0.000 0.478 81 T N 1.457 115.996 114.554 -0.026 0.000 3.037 81 T HA 0.251 4.600 4.350 -0.001 0.000 0.252 81 T C 0.525 175.208 174.700 -0.029 0.000 1.073 81 T CA 0.114 62.202 62.100 -0.020 0.000 1.091 81 T CB 0.272 69.134 68.868 -0.010 0.000 0.935 81 T HN 0.523 nan 8.240 nan 0.000 0.488 82 K N 0.568 120.938 120.400 -0.050 0.000 2.501 82 K HA 0.664 4.983 4.320 -0.001 0.000 0.252 82 K C -1.692 174.847 176.600 -0.102 0.000 0.934 82 K CA -0.652 55.604 56.287 -0.052 0.000 0.797 82 K CB 2.774 35.256 32.500 -0.031 0.000 1.270 82 K HN 0.092 nan 8.250 nan 0.000 0.431 83 L N 1.895 123.060 121.223 -0.097 0.000 2.362 83 L HA 0.488 4.827 4.340 -0.001 0.000 0.271 83 L C -0.483 176.354 176.870 -0.055 0.000 1.002 83 L CA -0.922 53.826 54.840 -0.152 0.000 0.818 83 L CB 2.120 44.058 42.059 -0.201 0.000 1.298 83 L HN 0.451 nan 8.230 nan 0.000 0.420 84 K N 3.222 123.584 120.400 -0.064 0.000 2.201 84 K HA 0.513 4.833 4.320 -0.001 0.000 0.278 84 K C -1.145 175.473 176.600 0.030 0.000 1.027 84 K CA -0.552 55.737 56.287 0.003 0.000 0.909 84 K CB 0.860 33.351 32.500 -0.015 0.000 1.062 84 K HN 0.369 nan 8.250 nan 0.000 0.465 85 I N 5.859 126.495 120.570 0.110 0.000 2.418 85 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 85 I C -0.864 175.367 176.117 0.190 0.000 1.008 85 I CA -1.016 60.348 61.300 0.106 0.000 1.104 85 I CB 1.244 39.246 38.000 0.002 0.000 1.264 85 I HN 0.446 nan 8.210 nan 0.000 0.438 86 L N 7.031 128.337 121.223 0.139 0.000 2.313 86 L HA 0.546 4.885 4.340 -0.001 0.000 0.283 86 L C 0.061 177.027 176.870 0.159 0.000 1.013 86 L CA -0.824 54.112 54.840 0.160 0.000 0.816 86 L CB 1.595 43.721 42.059 0.112 0.000 1.236 86 L HN 0.168 nan 8.230 nan 0.000 0.419 87 V N 2.087 122.131 119.914 0.217 0.000 2.435 87 V HA 0.554 4.673 4.120 -0.001 0.000 0.290 87 V C 0.631 176.823 176.094 0.163 0.000 1.030 87 V CA -0.497 61.919 62.300 0.192 0.000 0.881 87 V CB 1.541 33.523 31.823 0.265 0.000 0.983 87 V HN 1.035 nan 8.190 nan 0.000 0.445 88 S N 0.000 115.794 115.700 0.156 0.000 2.498 88 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 88 S CA 0.000 58.284 58.200 0.141 0.000 1.107 88 S CB 0.000 63.293 63.200 0.154 0.000 0.593 88 S HN 0.000 nan 8.310 nan 0.000 0.517