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 2d1p_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLHTLHRSPW LTDFAALLRL LSEGDELLLL QDGVTAAVDG NRYLESLRNA DATA SEQUENCE PIKVYALNED LIARGLTGQI SNDIILIDYT DFVRLTVKHP SQMAW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.020 176.300 -0.467 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 L N 2.532 123.461 121.223 -0.491 0.000 2.265 2 L HA 0.606 4.946 4.340 0.000 0.000 0.288 2 L C -1.287 175.434 176.870 -0.249 0.000 1.058 2 L CA 0.477 55.060 54.840 -0.429 0.000 0.809 2 L CB 0.648 42.590 42.059 -0.196 0.000 1.179 2 L HN 0.717 nan 8.230 nan 0.000 0.429 3 H N 2.475 121.499 119.070 -0.076 0.000 2.473 3 H HA 0.589 5.145 4.556 0.000 0.000 0.327 3 H C -0.470 174.889 175.328 0.052 0.000 1.105 3 H CA -0.322 55.745 56.048 0.033 0.000 1.280 3 H CB 1.396 31.197 29.762 0.064 0.000 1.450 3 H HN 0.611 nan 8.280 nan 0.000 0.492 4 T N 3.620 118.293 114.554 0.198 0.000 2.792 4 T HA 0.357 4.707 4.350 0.000 0.000 0.280 4 T C -1.062 173.783 174.700 0.242 0.000 0.990 4 T CA -0.639 61.553 62.100 0.153 0.000 0.960 4 T CB 0.672 69.617 68.868 0.128 0.000 0.939 4 T HN 0.231 nan 8.240 nan 0.000 0.439 5 L N 5.217 126.545 121.223 0.175 0.000 2.345 5 L HA 0.442 4.782 4.340 0.000 0.000 0.274 5 L C 0.845 177.804 176.870 0.149 0.000 0.999 5 L CA -0.341 54.607 54.840 0.179 0.000 0.849 5 L CB 0.687 42.792 42.059 0.078 0.000 1.220 5 L HN 0.800 nan 8.230 nan 0.000 0.422 6 H N 3.620 122.755 119.070 0.108 0.000 2.586 6 H HA 0.374 4.930 4.556 0.000 0.000 0.273 6 H C -0.285 175.093 175.328 0.083 0.000 0.997 6 H CA -0.381 55.718 56.048 0.085 0.000 1.177 6 H CB 0.461 30.280 29.762 0.095 0.000 1.471 6 H HN 0.485 nan 8.280 nan 0.000 0.538 7 R N 0.811 121.057 120.500 -0.424 0.000 2.828 7 R HA 0.274 4.614 4.340 0.000 0.000 0.264 7 R C -0.162 176.075 176.300 -0.106 0.000 1.022 7 R CA -0.813 55.100 56.100 -0.312 0.000 1.021 7 R CB 1.779 31.866 30.300 -0.354 0.000 1.163 7 R HN 0.105 nan 8.270 nan 0.000 0.494 8 S N 2.032 117.712 115.700 -0.033 0.000 2.552 8 S HA 0.035 4.505 4.470 0.000 0.000 0.289 8 S C -1.257 173.310 174.600 -0.055 0.000 1.304 8 S CA -1.154 57.078 58.200 0.052 0.000 1.063 8 S CB 0.543 63.837 63.200 0.156 0.000 0.848 8 S HN 0.421 nan 8.310 nan 0.000 0.499 9 P HA -0.065 nan 4.420 nan 0.000 0.222 9 P C 1.088 177.851 177.300 -0.895 0.000 1.147 9 P CA 1.049 63.681 63.100 -0.780 0.000 0.790 9 P CB -0.067 30.682 31.700 -1.585 0.000 0.780 10 W N -0.219 120.840 121.300 -0.402 0.000 2.678 10 W HA 0.132 4.792 4.660 0.000 0.000 0.256 10 W C 1.312 177.789 176.519 -0.070 0.000 1.280 10 W CA 0.456 57.726 57.345 -0.126 0.000 1.345 10 W CB -0.133 29.322 29.460 -0.009 0.000 1.118 10 W HN -0.035 nan 8.180 nan 0.000 0.629 11 L N -0.052 121.225 121.223 0.090 0.000 3.014 11 L HA 0.215 4.555 4.340 0.000 0.000 0.263 11 L C 0.090 176.970 176.870 0.016 0.000 1.207 11 L CA 0.335 55.214 54.840 0.064 0.000 1.017 11 L CB 0.097 42.194 42.059 0.063 0.000 1.360 11 L HN -0.378 nan 8.230 nan 0.000 0.560 12 T N -1.309 113.225 114.554 -0.034 0.000 2.912 12 T HA 0.165 4.515 4.350 0.000 0.000 0.288 12 T C -0.425 174.242 174.700 -0.056 0.000 1.030 12 T CA -0.448 61.624 62.100 -0.047 0.000 1.020 12 T CB 2.452 71.265 68.868 -0.092 0.000 1.056 12 T HN -0.102 nan 8.240 nan 0.000 0.480 13 D N 1.706 122.045 120.400 -0.101 0.000 2.508 13 D HA 0.086 4.726 4.640 0.000 0.000 0.224 13 D C 0.553 176.699 176.300 -0.256 0.000 1.171 13 D CA -0.387 53.549 54.000 -0.107 0.000 1.006 13 D CB -0.248 40.514 40.800 -0.062 0.000 1.073 13 D HN 0.378 nan 8.370 nan 0.000 0.513 14 F N 2.540 122.308 119.950 -0.303 0.000 2.171 14 F HA -0.164 4.364 4.527 0.000 0.000 0.300 14 F C 2.285 177.924 175.800 -0.267 0.000 1.090 14 F CA 1.427 59.226 58.000 -0.335 0.000 1.293 14 F CB -0.015 38.853 39.000 -0.221 0.000 1.013 14 F HN 0.446 nan 8.300 nan 0.000 0.486 15 A N -0.136 122.661 122.820 -0.038 0.000 1.902 15 A HA -0.115 4.205 4.320 0.000 0.000 0.217 15 A C 2.405 179.890 177.584 -0.165 0.000 1.181 15 A CA 1.803 53.798 52.037 -0.070 0.000 0.623 15 A CB -1.446 17.546 19.000 -0.013 0.000 0.818 15 A HN 0.395 nan 8.150 nan 0.000 0.443 16 A N -0.366 122.335 122.820 -0.198 0.000 1.902 16 A HA -0.053 4.267 4.320 0.000 0.000 0.217 16 A C 2.223 179.633 177.584 -0.290 0.000 1.181 16 A CA 1.506 53.446 52.037 -0.162 0.000 0.623 16 A CB -0.604 18.350 19.000 -0.078 0.000 0.818 16 A HN 0.674 nan 8.150 nan 0.000 0.443 17 L N -0.565 120.216 121.223 -0.736 0.000 2.027 17 L HA -0.124 4.216 4.340 0.000 0.000 0.206 17 L C 2.369 178.933 176.870 -0.510 0.000 1.074 17 L CA 1.430 55.741 54.840 -0.882 0.000 0.745 17 L CB -0.260 40.942 42.059 -1.428 0.000 0.898 17 L HN 0.407 nan 8.230 nan 0.000 0.433 18 L N -0.318 120.586 121.223 -0.531 0.000 2.079 18 L HA -0.217 4.123 4.340 0.000 0.000 0.210 18 L C 2.769 179.521 176.870 -0.196 0.000 1.081 18 L CA 1.218 55.846 54.840 -0.354 0.000 0.752 18 L CB -0.528 41.374 42.059 -0.261 0.000 0.896 18 L HN 0.251 nan 8.230 nan 0.000 0.433 19 R N -0.543 119.878 120.500 -0.133 0.000 2.241 19 R HA -0.124 4.216 4.340 0.000 0.000 0.224 19 R C 1.596 177.890 176.300 -0.010 0.000 1.101 19 R CA 0.787 56.856 56.100 -0.052 0.000 0.995 19 R CB -0.096 30.193 30.300 -0.017 0.000 0.870 19 R HN 0.221 nan 8.270 nan 0.000 0.463 20 L N 0.284 121.510 121.223 0.006 0.000 2.567 20 L HA 0.136 4.476 4.340 0.000 0.000 0.225 20 L C 0.326 177.234 176.870 0.062 0.000 1.119 20 L CA 0.607 55.511 54.840 0.107 0.000 0.871 20 L CB -0.043 42.189 42.059 0.289 0.000 1.036 20 L HN 0.027 nan 8.230 nan 0.000 0.459 21 L N -0.378 120.763 121.223 -0.137 0.000 2.361 21 L HA 0.195 4.535 4.340 0.000 0.000 0.278 21 L C 0.408 177.247 176.870 -0.050 0.000 1.113 21 L CA 0.131 54.841 54.840 -0.215 0.000 0.849 21 L CB 0.344 42.225 42.059 -0.296 0.000 1.155 21 L HN 0.020 nan 8.230 nan 0.000 0.452 22 S N 1.807 117.522 115.700 0.025 0.000 2.578 22 S HA 0.227 4.697 4.470 0.000 0.000 0.301 22 S C -0.322 174.302 174.600 0.040 0.000 1.091 22 S CA -0.774 57.451 58.200 0.042 0.000 1.032 22 S CB 1.860 65.104 63.200 0.073 0.000 1.064 22 S HN 0.609 nan 8.310 nan 0.000 0.508 23 E N 0.335 120.555 120.200 0.033 0.000 2.452 23 E HA 0.301 4.651 4.350 0.000 0.000 0.261 23 E C 1.118 177.756 176.600 0.063 0.000 0.987 23 E CA 0.922 57.344 56.400 0.036 0.000 0.926 23 E CB -0.031 29.686 29.700 0.028 0.000 0.934 23 E HN 0.910 nan 8.360 nan 0.000 0.452 24 G N 3.953 112.799 108.800 0.078 0.000 2.234 24 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 24 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 24 G C -0.070 174.942 174.900 0.187 0.000 0.997 24 G CA 0.138 45.308 45.100 0.118 0.000 0.623 24 G HN 0.642 nan 8.290 nan 0.000 0.514 25 D N 1.221 121.711 120.400 0.150 0.000 2.377 25 D HA 0.597 5.237 4.640 0.000 0.000 0.245 25 D C 0.587 176.966 176.300 0.132 0.000 1.196 25 D CA 0.270 54.359 54.000 0.148 0.000 0.962 25 D CB 0.737 41.649 40.800 0.187 0.000 1.127 25 D HN 0.554 nan 8.370 nan 0.000 0.471 26 E N -0.286 119.953 120.200 0.066 0.000 2.340 26 E HA 0.476 4.826 4.350 0.000 0.000 0.273 26 E C -1.164 175.520 176.600 0.139 0.000 0.891 26 E CA -0.939 55.556 56.400 0.159 0.000 0.757 26 E CB 2.598 32.503 29.700 0.341 0.000 1.231 26 E HN 0.081 nan 8.360 nan 0.000 0.439 27 L N 3.116 124.435 121.223 0.160 0.000 2.333 27 L HA 0.475 4.815 4.340 0.000 0.000 0.280 27 L C -1.768 175.191 176.870 0.149 0.000 1.004 27 L CA -0.804 54.110 54.840 0.124 0.000 0.820 27 L CB 1.352 43.427 42.059 0.026 0.000 1.247 27 L HN 0.456 nan 8.230 nan 0.000 0.416 28 L N 5.951 127.221 121.223 0.078 0.000 2.296 28 L HA 0.587 4.927 4.340 0.000 0.000 0.286 28 L C -1.368 175.480 176.870 -0.037 0.000 1.023 28 L CA -0.225 54.613 54.840 -0.004 0.000 0.812 28 L CB 1.352 43.286 42.059 -0.209 0.000 1.223 28 L HN 0.590 nan 8.230 nan 0.000 0.421 29 L N 6.750 127.956 121.223 -0.029 0.000 2.275 29 L HA 0.583 4.923 4.340 0.000 0.000 0.288 29 L C -0.242 176.588 176.870 -0.066 0.000 1.046 29 L CA -0.523 54.306 54.840 -0.020 0.000 0.805 29 L CB 1.110 43.172 42.059 0.004 0.000 1.193 29 L HN 0.695 nan 8.230 nan 0.000 0.426 30 L N 0.466 121.668 121.223 -0.035 0.000 2.403 30 L HA 0.611 4.951 4.340 0.000 0.000 0.253 30 L C -0.178 176.724 176.870 0.054 0.000 1.045 30 L CA -0.812 54.006 54.840 -0.037 0.000 0.845 30 L CB 1.743 43.745 42.059 -0.094 0.000 1.447 30 L HN 0.705 nan 8.230 nan 0.000 0.411 31 Q N -0.357 119.486 119.800 0.073 0.000 1.795 31 Q HA -0.274 4.066 4.340 0.000 0.000 0.404 31 Q C 0.381 176.427 176.000 0.076 0.000 0.847 31 Q CA 1.865 57.731 55.803 0.106 0.000 0.799 31 Q CB -1.023 27.823 28.738 0.180 0.000 3.822 31 Q HN 0.933 nan 8.270 nan 0.000 0.742 32 D N -0.256 120.190 120.400 0.075 0.000 2.350 32 D HA 0.002 4.642 4.640 0.000 0.000 0.216 32 D C 1.674 177.998 176.300 0.041 0.000 0.968 32 D CA 1.185 55.215 54.000 0.049 0.000 0.894 32 D CB -0.615 40.206 40.800 0.035 0.000 0.909 32 D HN 0.561 nan 8.370 nan 0.000 0.520 33 G N 1.058 109.877 108.800 0.031 0.000 2.448 33 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 33 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 33 G C 1.784 176.701 174.900 0.028 0.000 1.127 33 G CA 1.025 46.138 45.100 0.021 0.000 0.766 33 G HN 0.378 nan 8.290 nan 0.000 0.552 34 V N 0.149 120.082 119.914 0.031 0.000 2.867 34 V HA -0.127 3.993 4.120 0.000 0.000 0.260 34 V C 2.705 178.830 176.094 0.052 0.000 1.099 34 V CA 2.261 64.579 62.300 0.030 0.000 1.122 34 V CB -1.543 30.292 31.823 0.020 0.000 0.708 34 V HN 0.424 nan 8.190 nan 0.000 0.490 35 T N -1.395 113.207 114.554 0.081 0.000 2.929 35 T HA 0.044 4.394 4.350 0.000 0.000 0.271 35 T C 1.809 176.610 174.700 0.168 0.000 1.085 35 T CA 1.326 63.510 62.100 0.139 0.000 1.125 35 T CB -0.513 68.481 68.868 0.210 0.000 0.874 35 T HN 0.856 nan 8.240 nan 0.000 0.494 36 A N 0.861 123.728 122.820 0.079 0.000 2.209 36 A HA 0.628 4.948 4.320 0.000 0.000 0.212 36 A C 2.405 180.007 177.584 0.031 0.000 1.158 36 A CA 0.849 52.887 52.037 0.002 0.000 0.742 36 A CB -0.732 18.225 19.000 -0.073 0.000 0.790 36 A HN 0.698 nan 8.150 nan 0.000 0.472 37 A N -0.626 122.220 122.820 0.043 0.000 2.267 37 A HA 0.431 4.751 4.320 0.000 0.000 0.213 37 A C 0.672 178.278 177.584 0.036 0.000 1.192 37 A CA 0.005 52.060 52.037 0.029 0.000 0.851 37 A CB -0.174 18.837 19.000 0.019 0.000 0.881 37 A HN 0.204 nan 8.150 nan 0.000 0.494 38 V N 2.163 122.115 119.914 0.062 0.000 2.485 38 V HA 0.007 4.127 4.120 0.000 0.000 0.287 38 V C 0.163 176.288 176.094 0.051 0.000 1.022 38 V CA -0.384 61.953 62.300 0.060 0.000 1.067 38 V CB 0.175 32.050 31.823 0.086 0.000 0.967 38 V HN 0.467 nan 8.190 nan 0.000 0.479 39 D N 4.295 124.714 120.400 0.031 0.000 2.531 39 D HA 0.326 4.966 4.640 0.000 0.000 0.239 39 D C 1.162 177.477 176.300 0.025 0.000 1.144 39 D CA 1.880 55.892 54.000 0.020 0.000 0.869 39 D CB 0.537 41.343 40.800 0.011 0.000 1.160 39 D HN 0.945 nan 8.370 nan 0.000 0.484 40 G N 3.244 112.056 108.800 0.020 0.000 2.175 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 40 G C 0.361 175.283 174.900 0.037 0.000 0.982 40 G CA 0.152 45.263 45.100 0.019 0.000 0.641 40 G HN 0.850 nan 8.290 nan 0.000 0.527 41 N N 0.418 119.158 118.700 0.067 0.000 2.482 41 N HA 0.178 4.918 4.740 0.000 0.000 0.260 41 N C 1.355 176.881 175.510 0.028 0.000 1.236 41 N CA 0.285 53.414 53.050 0.132 0.000 0.938 41 N CB 0.775 39.414 38.487 0.254 0.000 1.128 41 N HN 0.391 nan 8.380 nan 0.000 0.448 42 R N 1.187 121.692 120.500 0.008 0.000 2.139 42 R HA -0.203 4.137 4.340 0.000 0.000 0.243 42 R C 0.510 176.500 176.300 -0.517 0.000 1.145 42 R CA 1.637 57.585 56.100 -0.255 0.000 0.976 42 R CB -0.252 29.866 30.300 -0.304 0.000 0.866 42 R HN 0.734 nan 8.270 nan 0.000 0.449 43 Y N -0.486 119.565 120.300 -0.415 0.000 2.500 43 Y HA 0.015 4.565 4.550 0.000 0.000 0.270 43 Y C 1.730 177.463 175.900 -0.278 0.000 1.134 43 Y CA -0.129 57.645 58.100 -0.544 0.000 1.293 43 Y CB 0.112 37.943 38.460 -1.049 0.000 1.063 43 Y HN 0.055 nan 8.280 nan 0.000 0.534 44 L N 0.692 121.882 121.223 -0.055 0.000 2.042 44 L HA -0.210 4.130 4.340 0.000 0.000 0.210 44 L C 2.309 179.170 176.870 -0.014 0.000 1.076 44 L CA 1.936 56.767 54.840 -0.014 0.000 0.749 44 L CB -0.509 41.545 42.059 -0.009 0.000 0.893 44 L HN 0.104 nan 8.230 nan 0.000 0.432 45 E N -0.398 119.777 120.200 -0.041 0.000 2.058 45 E HA -0.201 4.149 4.350 0.000 0.000 0.194 45 E C 2.378 178.970 176.600 -0.014 0.000 0.997 45 E CA 1.606 57.986 56.400 -0.034 0.000 0.801 45 E CB -0.403 29.266 29.700 -0.052 0.000 0.746 45 E HN 0.702 nan 8.360 nan 0.000 0.450 46 S N -0.213 115.488 115.700 0.001 0.000 2.399 46 S HA -0.136 4.335 4.470 0.000 0.000 0.231 46 S C 2.169 176.807 174.600 0.064 0.000 1.022 46 S CA 1.118 59.346 58.200 0.047 0.000 0.983 46 S CB -0.570 62.702 63.200 0.120 0.000 0.803 46 S HN 0.297 nan 8.310 nan 0.000 0.480 47 L N 0.917 122.193 121.223 0.089 0.000 2.027 47 L HA -0.021 4.319 4.340 0.000 0.000 0.206 47 L C 3.155 180.025 176.870 0.000 0.000 1.074 47 L CA 1.458 56.329 54.840 0.053 0.000 0.745 47 L CB -0.432 41.670 42.059 0.072 0.000 0.898 47 L HN 0.290 nan 8.230 nan 0.000 0.433 48 R N 0.051 120.549 120.500 -0.004 0.000 2.120 48 R HA -0.136 4.204 4.340 0.000 0.000 0.234 48 R C 1.675 177.963 176.300 -0.020 0.000 1.123 48 R CA 1.456 57.544 56.100 -0.019 0.000 0.975 48 R CB -0.446 29.842 30.300 -0.020 0.000 0.866 48 R HN 0.533 nan 8.270 nan 0.000 0.446 49 N N 0.220 118.910 118.700 -0.016 0.000 2.461 49 N HA 0.050 4.790 4.740 0.000 0.000 0.188 49 N C -0.180 175.316 175.510 -0.023 0.000 1.134 49 N CA -0.341 52.699 53.050 -0.018 0.000 0.878 49 N CB 0.363 38.840 38.487 -0.016 0.000 0.972 49 N HN 0.139 nan 8.380 nan 0.000 0.456 50 A N 1.976 124.779 122.820 -0.029 0.000 2.316 50 A HA 0.262 4.582 4.320 0.000 0.000 0.284 50 A C -1.871 175.691 177.584 -0.037 0.000 1.115 50 A CA -1.306 50.705 52.037 -0.044 0.000 0.812 50 A CB 0.228 19.186 19.000 -0.071 0.000 1.064 50 A HN 0.020 nan 8.150 nan 0.000 0.489 51 P HA 0.169 nan 4.420 nan 0.000 0.249 51 P C -0.600 176.694 177.300 -0.009 0.000 1.686 51 P CA 0.527 63.618 63.100 -0.016 0.000 0.873 51 P CB -1.018 30.677 31.700 -0.009 0.000 1.828 52 I N -3.897 116.661 120.570 -0.020 0.000 3.191 52 I HA 0.574 4.744 4.170 0.000 0.000 0.313 52 I C -1.038 175.066 176.117 -0.021 0.000 1.193 52 I CA -1.835 59.462 61.300 -0.005 0.000 0.968 52 I CB 2.561 40.546 38.000 -0.025 0.000 1.262 52 I HN -0.360 nan 8.210 nan 0.000 0.456 53 K N 2.010 122.408 120.400 -0.004 0.000 2.159 53 K HA 0.674 4.994 4.320 0.000 0.000 0.266 53 K C -1.254 175.251 176.600 -0.157 0.000 0.975 53 K CA -0.788 55.433 56.287 -0.110 0.000 0.865 53 K CB 2.383 34.818 32.500 -0.108 0.000 1.087 53 K HN 0.425 nan 8.250 nan 0.000 0.446 54 V N 4.082 123.836 119.914 -0.267 0.000 2.435 54 V HA 0.356 4.476 4.120 0.000 0.000 0.290 54 V C -0.969 174.920 176.094 -0.342 0.000 1.030 54 V CA -0.815 61.376 62.300 -0.183 0.000 0.881 54 V CB 0.550 32.317 31.823 -0.092 0.000 0.983 54 V HN 0.598 nan 8.190 nan 0.000 0.445 55 Y N 1.980 122.266 120.300 -0.024 0.000 2.509 55 Y HA 0.812 5.362 4.550 0.000 0.000 0.341 55 Y C 0.295 176.156 175.900 -0.066 0.000 1.038 55 Y CA -0.813 57.263 58.100 -0.039 0.000 1.089 55 Y CB 2.201 40.633 38.460 -0.046 0.000 1.241 55 Y HN 0.703 nan 8.280 nan 0.000 0.468 56 A N 2.166 125.039 122.820 0.089 0.000 2.374 56 A HA 0.595 4.915 4.320 0.000 0.000 0.305 56 A C -1.833 175.732 177.584 -0.031 0.000 1.053 56 A CA -0.724 51.318 52.037 0.007 0.000 0.726 56 A CB 1.057 20.060 19.000 0.005 0.000 1.229 56 A HN 0.691 nan 8.150 nan 0.000 0.431 57 L N 2.346 123.507 121.223 -0.103 0.000 2.456 57 L HA 0.164 4.504 4.340 0.000 0.000 0.277 57 L C 1.291 178.105 176.870 -0.093 0.000 1.124 57 L CA 0.264 55.008 54.840 -0.161 0.000 0.880 57 L CB -0.179 41.718 42.059 -0.270 0.000 1.192 57 L HN 0.899 nan 8.230 nan 0.000 0.463 58 N N 2.680 121.340 118.700 -0.066 0.000 2.094 58 N HA -0.248 4.492 4.740 0.000 0.000 0.191 58 N C 1.293 176.797 175.510 -0.009 0.000 1.023 58 N CA 1.993 55.030 53.050 -0.022 0.000 0.857 58 N CB 0.250 38.736 38.487 -0.001 0.000 1.013 58 N HN 0.765 nan 8.380 nan 0.000 0.426 59 E N 0.058 120.245 120.200 -0.022 0.000 2.160 59 E HA -0.129 4.222 4.350 0.000 0.000 0.195 59 E C 1.299 177.923 176.600 0.040 0.000 0.991 59 E CA 1.142 57.566 56.400 0.039 0.000 0.810 59 E CB -0.138 29.631 29.700 0.116 0.000 0.742 59 E HN 0.460 nan 8.360 nan 0.000 0.466 60 D N -0.414 119.992 120.400 0.009 0.000 2.234 60 D HA -0.030 4.610 4.640 0.000 0.000 0.205 60 D C 1.836 178.150 176.300 0.024 0.000 0.962 60 D CA 0.483 54.498 54.000 0.027 0.000 0.855 60 D CB 0.160 40.970 40.800 0.017 0.000 0.951 60 D HN 0.208 nan 8.370 nan 0.000 0.500 61 L N 0.444 121.675 121.223 0.014 0.000 2.109 61 L HA -0.050 4.290 4.340 0.000 0.000 0.207 61 L C 2.485 179.368 176.870 0.022 0.000 1.086 61 L CA 0.518 55.368 54.840 0.017 0.000 0.760 61 L CB -0.134 41.933 42.059 0.012 0.000 0.910 61 L HN -0.031 nan 8.230 nan 0.000 0.437 62 I N -0.021 120.564 120.570 0.025 0.000 2.252 62 I HA -0.269 3.901 4.170 0.000 0.000 0.245 62 I C 2.785 178.921 176.117 0.031 0.000 1.102 62 I CA 1.145 62.463 61.300 0.029 0.000 1.385 62 I CB -0.387 37.634 38.000 0.035 0.000 1.064 62 I HN 0.187 nan 8.210 nan 0.000 0.414 63 A N 0.789 123.632 122.820 0.038 0.000 1.940 63 A HA -0.177 4.143 4.320 0.000 0.000 0.219 63 A C 2.230 179.833 177.584 0.031 0.000 1.176 63 A CA 1.514 53.574 52.037 0.040 0.000 0.631 63 A CB -0.470 18.561 19.000 0.051 0.000 0.814 63 A HN 0.386 nan 8.150 nan 0.000 0.446 64 R N -1.387 119.130 120.500 0.028 0.000 2.334 64 R HA 0.273 4.613 4.340 0.000 0.000 0.216 64 R C 0.932 177.242 176.300 0.016 0.000 0.905 64 R CA 0.412 56.525 56.100 0.022 0.000 1.064 64 R CB 0.047 30.361 30.300 0.024 0.000 1.046 64 R HN 0.598 nan 8.270 nan 0.000 0.508 65 G N 1.619 110.430 108.800 0.018 0.000 2.314 65 G HA2 -0.249 3.711 3.960 0.000 0.000 0.292 65 G HA3 -0.249 3.711 3.960 0.000 0.000 0.292 65 G C 0.261 175.169 174.900 0.013 0.000 1.059 65 G CA 0.058 45.166 45.100 0.014 0.000 0.982 65 G HN 0.346 nan 8.290 nan 0.000 0.505 66 L N -0.021 121.211 121.223 0.016 0.000 3.016 66 L HA 0.138 4.478 4.340 0.000 0.000 0.267 66 L C 2.604 179.483 176.870 0.016 0.000 1.182 66 L CA 0.705 55.555 54.840 0.016 0.000 0.997 66 L CB 0.094 42.166 42.059 0.021 0.000 1.354 66 L HN 0.423 nan 8.230 nan 0.000 0.569 67 T N -2.969 111.594 114.554 0.015 0.000 2.822 67 T HA -0.154 4.196 4.350 0.000 0.000 0.270 67 T C 1.624 176.331 174.700 0.012 0.000 1.064 67 T CA 1.449 63.557 62.100 0.014 0.000 1.131 67 T CB -0.374 68.504 68.868 0.016 0.000 0.858 67 T HN 0.379 nan 8.240 nan 0.000 0.483 68 G N 0.008 108.815 108.800 0.011 0.000 3.284 68 G HA2 0.251 4.211 3.960 0.000 0.000 0.236 68 G HA3 0.251 4.211 3.960 0.000 0.000 0.236 68 G C 0.946 175.852 174.900 0.009 0.000 1.158 68 G CA -0.377 44.729 45.100 0.009 0.000 0.774 68 G HN 0.587 nan 8.290 nan 0.000 0.545 69 Q N 0.191 119.997 119.800 0.011 0.000 2.135 69 Q HA 0.240 4.580 4.340 0.000 0.000 0.222 69 Q C -0.230 175.779 176.000 0.014 0.000 0.808 69 Q CA -0.416 55.394 55.803 0.012 0.000 1.049 69 Q CB 1.199 29.946 28.738 0.014 0.000 1.168 69 Q HN 0.259 nan 8.270 nan 0.000 0.483 70 I N 1.072 121.649 120.570 0.011 0.000 2.519 70 I HA 0.085 4.256 4.170 0.000 0.000 0.287 70 I C 0.966 177.085 176.117 0.004 0.000 1.047 70 I CA -0.046 61.259 61.300 0.009 0.000 1.381 70 I CB 1.142 39.146 38.000 0.007 0.000 1.417 70 I HN -0.003 nan 8.210 nan 0.000 0.540 71 S N 4.669 120.369 115.700 0.001 0.000 2.568 71 S HA 0.074 4.544 4.470 0.000 0.000 0.282 71 S C 1.214 175.806 174.600 -0.014 0.000 1.338 71 S CA -0.336 57.860 58.200 -0.006 0.000 1.045 71 S CB 0.300 63.495 63.200 -0.009 0.000 0.873 71 S HN 0.571 nan 8.310 nan 0.000 0.516 72 N N 2.899 121.590 118.700 -0.015 0.000 2.512 72 N HA -0.051 4.689 4.740 0.000 0.000 0.183 72 N C 0.574 176.065 175.510 -0.032 0.000 1.073 72 N CA 0.600 53.639 53.050 -0.019 0.000 0.911 72 N CB -0.166 38.313 38.487 -0.014 0.000 0.964 72 N HN 0.653 nan 8.380 nan 0.000 0.447 73 D N 0.660 121.038 120.400 -0.037 0.000 2.317 73 D HA 0.046 4.686 4.640 0.000 0.000 0.211 73 D C 0.587 176.835 176.300 -0.086 0.000 0.966 73 D CA 0.338 54.305 54.000 -0.055 0.000 0.876 73 D CB 0.694 41.466 40.800 -0.047 0.000 0.927 73 D HN 0.279 nan 8.370 nan 0.000 0.519 74 I N 1.670 122.196 120.570 -0.073 0.000 2.342 74 I HA 0.139 4.310 4.170 0.000 0.000 0.291 74 I C 0.358 176.418 176.117 -0.095 0.000 1.010 74 I CA -0.457 60.786 61.300 -0.096 0.000 1.308 74 I CB 1.596 39.565 38.000 -0.051 0.000 1.400 74 I HN -0.315 nan 8.210 nan 0.000 0.488 75 I N 6.797 127.267 120.570 -0.166 0.000 2.352 75 I HA 0.146 4.316 4.170 0.000 0.000 0.290 75 I C -0.216 175.937 176.117 0.060 0.000 1.036 75 I CA -0.558 60.694 61.300 -0.080 0.000 1.336 75 I CB 0.972 38.853 38.000 -0.199 0.000 1.407 75 I HN 0.364 nan 8.210 nan 0.000 0.497 76 L N 9.095 130.354 121.223 0.061 0.000 2.319 76 L HA 0.513 4.853 4.340 0.000 0.000 0.280 76 L C -0.173 176.749 176.870 0.086 0.000 1.099 76 L CA 0.170 55.047 54.840 0.061 0.000 0.828 76 L CB 0.425 42.505 42.059 0.035 0.000 1.150 76 L HN 0.519 nan 8.230 nan 0.000 0.442 77 I N 0.656 121.265 120.570 0.065 0.000 3.174 77 I HA 0.738 4.908 4.170 0.000 0.000 0.313 77 I C -1.225 174.888 176.117 -0.006 0.000 1.155 77 I CA -0.904 60.422 61.300 0.044 0.000 0.977 77 I CB 2.251 40.273 38.000 0.036 0.000 1.248 77 I HN 0.585 nan 8.210 nan 0.000 0.453 78 D N 1.125 121.534 120.400 0.014 0.000 2.616 78 D HA 0.285 4.925 4.640 0.000 0.000 0.260 78 D C 0.460 176.785 176.300 0.041 0.000 1.158 78 D CA -0.347 53.660 54.000 0.012 0.000 1.085 78 D CB 0.339 41.185 40.800 0.077 0.000 1.222 78 D HN 0.578 nan 8.370 nan 0.000 0.626 79 Y N -0.573 119.808 120.300 0.136 0.000 2.224 79 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 79 Y C 2.587 178.558 175.900 0.118 0.000 1.146 79 Y CA 1.823 60.029 58.100 0.175 0.000 1.182 79 Y CB -0.595 37.930 38.460 0.108 0.000 0.983 79 Y HN 0.373 nan 8.280 nan 0.000 0.524 80 T N -0.426 114.259 114.554 0.218 0.000 2.788 80 T HA -0.170 4.180 4.350 0.000 0.000 0.268 80 T C 1.368 176.131 174.700 0.105 0.000 1.044 80 T CA 1.598 63.773 62.100 0.124 0.000 1.139 80 T CB -0.302 68.617 68.868 0.085 0.000 0.867 80 T HN 0.337 nan 8.240 nan 0.000 0.454 81 D N 0.681 121.144 120.400 0.105 0.000 2.117 81 D HA -0.053 4.587 4.640 0.000 0.000 0.197 81 D C 1.801 178.166 176.300 0.109 0.000 0.987 81 D CA 0.634 54.673 54.000 0.065 0.000 0.829 81 D CB -0.368 40.452 40.800 0.033 0.000 0.961 81 D HN 0.235 nan 8.370 nan 0.000 0.460 82 F N 2.237 122.162 119.950 -0.042 0.000 2.069 82 F HA -0.205 4.322 4.527 0.000 0.000 0.298 82 F C 2.236 178.035 175.800 -0.001 0.000 1.113 82 F CA 0.675 58.651 58.000 -0.040 0.000 1.214 82 F CB -0.839 38.150 39.000 -0.019 0.000 0.978 82 F HN -0.221 nan 8.300 nan 0.000 0.474 83 V N 1.129 121.101 119.914 0.097 0.000 2.252 83 V HA -0.341 3.779 4.120 0.000 0.000 0.249 83 V C 2.636 178.740 176.094 0.017 0.000 1.056 83 V CA 2.457 64.734 62.300 -0.039 0.000 1.022 83 V CB -0.720 31.084 31.823 -0.033 0.000 0.641 83 V HN 0.260 nan 8.190 nan 0.000 0.445 84 R N -0.934 119.588 120.500 0.037 0.000 2.152 84 R HA -0.122 4.218 4.340 0.000 0.000 0.232 84 R C 2.125 178.437 176.300 0.020 0.000 1.117 84 R CA 1.004 57.114 56.100 0.017 0.000 0.981 84 R CB -0.383 29.922 30.300 0.008 0.000 0.870 84 R HN 0.308 nan 8.270 nan 0.000 0.451 85 L N 0.453 121.709 121.223 0.054 0.000 2.093 85 L HA -0.137 4.203 4.340 0.000 0.000 0.208 85 L C 2.478 179.443 176.870 0.160 0.000 1.085 85 L CA 2.106 56.991 54.840 0.075 0.000 0.755 85 L CB -0.830 41.251 42.059 0.036 0.000 0.904 85 L HN 0.301 nan 8.230 nan 0.000 0.435 86 T N -5.315 109.325 114.554 0.144 0.000 2.995 86 T HA -0.064 4.286 4.350 0.000 0.000 0.269 86 T C 1.856 176.590 174.700 0.056 0.000 1.091 86 T CA 1.068 63.236 62.100 0.113 0.000 1.128 86 T CB -0.535 68.361 68.868 0.047 0.000 0.891 86 T HN 0.064 nan 8.240 nan 0.000 0.492 87 V N 1.471 121.399 119.914 0.024 0.000 2.488 87 V HA 0.013 4.133 4.120 0.000 0.000 0.246 87 V C 2.774 178.854 176.094 -0.022 0.000 1.046 87 V CA 1.757 64.055 62.300 -0.003 0.000 1.053 87 V CB -0.462 31.353 31.823 -0.013 0.000 0.679 87 V HN 0.537 nan 8.190 nan 0.000 0.458 88 K N -0.619 119.752 120.400 -0.048 0.000 2.057 88 K HA -0.126 4.194 4.320 0.000 0.000 0.206 88 K C 0.755 177.213 176.600 -0.236 0.000 1.050 88 K CA 1.023 57.215 56.287 -0.158 0.000 0.935 88 K CB -0.012 32.347 32.500 -0.235 0.000 0.715 88 K HN 0.471 nan 8.250 nan 0.000 0.439 89 H N 0.377 119.452 119.070 0.008 0.000 2.517 89 H HA 0.115 4.671 4.556 0.000 0.000 0.317 89 H C -1.949 173.377 175.328 -0.003 0.000 1.080 89 H CA -2.071 53.981 56.048 0.008 0.000 1.301 89 H CB 1.733 31.503 29.762 0.013 0.000 1.425 89 H HN 0.103 nan 8.280 nan 0.000 0.471 90 P HA -0.123 nan 4.420 nan 0.000 0.218 90 P C 0.250 177.570 177.300 0.034 0.000 1.149 90 P CA 1.038 64.166 63.100 0.046 0.000 0.817 90 P CB 0.495 32.215 31.700 0.033 0.000 0.785 91 S N -2.055 113.668 115.700 0.038 0.000 2.632 91 S HA 0.516 4.987 4.470 0.000 0.000 0.289 91 S C -1.170 173.403 174.600 -0.044 0.000 1.115 91 S CA -0.800 57.393 58.200 -0.012 0.000 0.889 91 S CB 2.116 65.295 63.200 -0.035 0.000 1.116 91 S HN -0.036 nan 8.310 nan 0.000 0.486 92 Q N 0.798 120.554 119.800 -0.074 0.000 2.356 92 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 92 Q C -1.924 173.979 176.000 -0.163 0.000 1.058 92 Q CA -0.831 54.908 55.803 -0.106 0.000 0.802 92 Q CB 1.894 30.616 28.738 -0.028 0.000 1.303 92 Q HN 0.798 nan 8.270 nan 0.000 0.444 93 M N 3.516 122.971 119.600 -0.242 0.000 2.036 93 M HA 0.516 4.996 4.480 0.000 0.000 0.337 93 M C -1.610 174.575 176.300 -0.191 0.000 1.012 93 M CA -0.259 54.877 55.300 -0.273 0.000 0.962 93 M CB 1.103 33.501 32.600 -0.337 0.000 1.423 93 M HN 0.564 nan 8.290 nan 0.000 0.405 94 A N 4.847 127.542 122.820 -0.207 0.000 2.269 94 A HA 0.618 4.938 4.320 0.000 0.000 0.302 94 A C -1.217 176.284 177.584 -0.137 0.000 1.266 94 A CA -0.428 51.559 52.037 -0.084 0.000 0.894 94 A CB -0.020 18.953 19.000 -0.044 0.000 1.147 94 A HN 0.953 nan 8.150 nan 0.000 0.537 95 W N 0.000 121.368 121.300 0.113 0.000 2.388 95 W HA 0.000 4.660 4.660 0.000 0.000 0.303 95 W CA 0.000 57.415 57.345 0.117 0.000 1.226 95 W CB 0.000 29.482 29.460 0.036 0.000 1.126 95 W HN 0.000 nan 8.180 nan 0.000 0.535