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 1a6v_1_N DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.915 176.000 -0.141 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 A N 0.258 122.924 122.820 -0.257 0.000 2.495 2 A HA 0.621 4.960 4.320 0.032 0.000 0.297 2 A C -0.008 177.429 177.584 -0.246 0.000 1.036 2 A CA 0.047 51.879 52.037 -0.341 0.000 0.982 2 A CB 0.209 18.782 19.000 -0.712 0.000 1.476 2 A HN 1.583 nan 8.150 nan 0.000 0.393 3 V N 0.927 120.757 119.914 -0.141 0.000 2.506 3 V HA 0.362 4.501 4.120 0.032 0.000 0.296 3 V C 0.362 176.419 176.094 -0.062 0.000 1.004 3 V CA -0.076 62.180 62.300 -0.073 0.000 1.150 3 V CB 0.162 31.961 31.823 -0.039 0.000 0.911 3 V HN 0.721 nan 8.190 nan 0.000 0.476 4 V N 5.033 124.932 119.914 -0.026 0.000 2.394 4 V HA 0.493 4.633 4.120 0.032 0.000 0.282 4 V C 0.527 176.637 176.094 0.027 0.000 1.031 4 V CA 0.063 62.362 62.300 -0.002 0.000 0.881 4 V CB 1.855 33.677 31.823 -0.001 0.000 0.982 4 V HN 1.103 nan 8.190 nan 0.000 0.451 5 T N 5.883 120.454 114.554 0.027 0.000 2.824 5 T HA 0.543 4.912 4.350 0.032 0.000 0.282 5 T C -0.601 174.134 174.700 0.058 0.000 0.993 5 T CA -0.517 61.609 62.100 0.043 0.000 0.967 5 T CB 1.491 70.379 68.868 0.033 0.000 0.960 5 T HN 0.663 nan 8.240 nan 0.000 0.441 6 Q N 1.491 121.333 119.800 0.070 0.000 2.387 6 Q HA 0.419 4.778 4.340 0.032 0.000 0.273 6 Q C -0.726 175.320 176.000 0.076 0.000 1.089 6 Q CA -1.114 54.743 55.803 0.092 0.000 0.824 6 Q CB 2.025 30.824 28.738 0.102 0.000 1.367 6 Q HN 0.532 nan 8.270 nan 0.000 0.443 7 E N 0.308 120.555 120.200 0.078 0.000 2.437 7 E HA -0.053 4.316 4.350 0.032 0.000 0.263 7 E C 0.349 176.976 176.600 0.045 0.000 1.030 7 E CA 0.330 56.763 56.400 0.054 0.000 0.934 7 E CB 0.579 30.306 29.700 0.044 0.000 0.943 7 E HN 0.470 nan 8.360 nan 0.000 0.444 8 S N 0.652 116.372 115.700 0.034 0.000 2.371 8 S HA 0.153 4.643 4.470 0.032 0.000 0.224 8 S C 0.236 174.850 174.600 0.024 0.000 1.029 8 S CA 0.851 59.069 58.200 0.029 0.000 0.978 8 S CB 0.173 63.390 63.200 0.028 0.000 0.833 8 S HN 0.598 nan 8.310 nan 0.000 0.466 9 A N -0.358 122.475 122.820 0.023 0.000 2.606 9 A HA 0.763 5.102 4.320 0.032 0.000 0.293 9 A C -1.758 175.834 177.584 0.013 0.000 1.082 9 A CA -0.594 51.454 52.037 0.019 0.000 0.685 9 A CB 1.031 20.041 19.000 0.017 0.000 1.284 9 A HN 0.295 nan 8.150 nan 0.000 0.408 10 L N -0.190 121.038 121.223 0.009 0.000 2.415 10 L HA 0.827 5.186 4.340 0.032 0.000 0.256 10 L C -0.401 176.466 176.870 -0.004 0.000 1.010 10 L CA -0.358 54.479 54.840 -0.005 0.000 0.826 10 L CB 2.759 44.805 42.059 -0.021 0.000 1.405 10 L HN 0.791 nan 8.230 nan 0.000 0.410 11 T N 0.185 114.732 114.554 -0.013 0.000 3.066 11 T HA 0.467 4.836 4.350 0.032 0.000 0.318 11 T C -0.734 173.954 174.700 -0.021 0.000 0.979 11 T CA -0.176 61.918 62.100 -0.011 0.000 1.025 11 T CB 0.994 69.859 68.868 -0.005 0.000 1.002 11 T HN 0.675 nan 8.240 nan 0.000 0.453 12 T N 2.570 117.108 114.554 -0.027 0.000 2.780 12 T HA 0.921 5.290 4.350 0.032 0.000 0.263 12 T C -0.784 173.899 174.700 -0.028 0.000 0.993 12 T CA -0.024 62.054 62.100 -0.037 0.000 1.010 12 T CB 1.000 69.832 68.868 -0.060 0.000 1.642 12 T HN 1.024 nan 8.240 nan 0.000 0.587 13 S N -0.007 115.673 115.700 -0.033 0.000 2.578 13 S HA 0.525 5.014 4.470 0.032 0.000 0.272 13 S C -3.304 171.277 174.600 -0.031 0.000 1.145 13 S CA -1.229 56.956 58.200 -0.025 0.000 0.835 13 S CB 0.692 63.880 63.200 -0.021 0.000 1.104 13 S HN 0.494 nan 8.310 nan 0.000 0.458 14 P HA 0.185 nan 4.420 nan 0.000 0.261 14 P C 1.293 178.574 177.300 -0.031 0.000 1.158 14 P CA 2.501 65.587 63.100 -0.024 0.000 0.758 14 P CB -0.186 31.505 31.700 -0.015 0.000 0.763 15 G N 1.998 110.776 108.800 -0.038 0.000 2.498 15 G HA2 -0.276 3.703 3.960 0.032 0.000 0.229 15 G HA3 -0.276 3.703 3.960 0.032 0.000 0.229 15 G C 0.431 175.299 174.900 -0.053 0.000 1.156 15 G CA 0.040 45.115 45.100 -0.041 0.000 0.680 15 G HN 0.591 nan 8.290 nan 0.000 0.512 16 E N 2.282 122.450 120.200 -0.054 0.000 2.437 16 E HA 0.477 4.846 4.350 0.032 0.000 0.263 16 E C 0.829 177.377 176.600 -0.087 0.000 1.030 16 E CA 0.496 56.859 56.400 -0.062 0.000 0.934 16 E CB 0.281 29.947 29.700 -0.057 0.000 0.943 16 E HN 0.368 nan 8.360 nan 0.000 0.444 17 T N 1.970 116.471 114.554 -0.089 0.000 2.899 17 T HA 0.483 4.852 4.350 0.032 0.000 0.295 17 T C -0.464 174.159 174.700 -0.128 0.000 1.033 17 T CA -0.577 61.454 62.100 -0.115 0.000 1.084 17 T CB 0.684 69.494 68.868 -0.097 0.000 0.979 17 T HN 0.228 nan 8.240 nan 0.000 0.532 18 V N 1.656 121.468 119.914 -0.170 0.000 2.808 18 V HA 0.536 4.675 4.120 0.032 0.000 0.308 18 V C -0.354 175.615 176.094 -0.208 0.000 1.099 18 V CA -1.055 61.141 62.300 -0.174 0.000 0.920 18 V CB 2.230 33.937 31.823 -0.194 0.000 1.014 18 V HN 0.968 nan 8.190 nan 0.000 0.425 19 T N 5.318 119.773 114.554 -0.165 0.000 2.792 19 T HA 0.819 5.188 4.350 0.032 0.000 0.280 19 T C -0.750 173.862 174.700 -0.147 0.000 0.990 19 T CA -0.397 61.602 62.100 -0.170 0.000 0.960 19 T CB 1.350 70.150 68.868 -0.113 0.000 0.939 19 T HN 0.397 nan 8.240 nan 0.000 0.439 20 L N 2.981 124.086 121.223 -0.197 0.000 2.362 20 L HA 0.714 5.073 4.340 0.032 0.000 0.275 20 L C 0.698 177.588 176.870 0.033 0.000 0.998 20 L CA -0.747 54.038 54.840 -0.091 0.000 0.820 20 L CB 1.864 43.835 42.059 -0.146 0.000 1.270 20 L HN 0.774 nan 8.230 nan 0.000 0.415 21 T N -1.458 113.205 114.554 0.183 0.000 2.940 21 T HA 0.666 5.035 4.350 0.032 0.000 0.288 21 T C -0.634 174.297 174.700 0.385 0.000 1.033 21 T CA -0.714 61.561 62.100 0.292 0.000 1.033 21 T CB 1.783 70.744 68.868 0.155 0.000 1.079 21 T HN 0.646 nan 8.240 nan 0.000 0.496 22 c N 2.978 121.782 118.600 0.340 0.000 2.396 22 c HA 0.844 5.433 4.570 0.032 0.000 0.321 22 c C -0.302 173.851 174.090 0.105 0.000 1.233 22 c CA -0.730 55.674 56.329 0.124 0.000 1.440 22 c CB 0.005 42.474 42.510 -0.069 0.000 2.110 22 c HN 1.206 nan 8.230 nan 0.000 0.473 23 R N 4.078 124.616 120.500 0.063 0.000 2.575 23 R HA 0.708 5.067 4.340 0.032 0.000 0.293 23 R C -0.739 175.582 176.300 0.035 0.000 0.983 23 R CA -0.198 55.935 56.100 0.055 0.000 0.887 23 R CB 1.578 31.910 30.300 0.053 0.000 1.184 23 R HN 0.568 nan 8.270 nan 0.000 0.445 24 S N 0.788 116.513 115.700 0.043 0.000 2.617 24 S HA 0.162 4.651 4.470 0.032 0.000 0.269 24 S C 0.530 175.134 174.600 0.006 0.000 1.292 24 S CA -0.178 58.046 58.200 0.040 0.000 1.010 24 S CB 1.551 64.806 63.200 0.092 0.000 0.944 24 S HN 0.755 nan 8.310 nan 0.000 0.536 25 S N 0.971 116.649 115.700 -0.036 0.000 2.748 25 S HA -0.030 4.459 4.470 0.032 0.000 0.241 25 S C 2.055 176.628 174.600 -0.045 0.000 1.064 25 S CA 1.010 59.182 58.200 -0.046 0.000 0.892 25 S CB -1.022 62.133 63.200 -0.076 0.000 0.810 25 S HN 0.921 nan 8.310 nan 0.000 0.555 26 T N -1.071 113.436 114.554 -0.078 0.000 2.849 26 T HA 0.364 4.733 4.350 0.032 0.000 0.270 26 T C 1.136 175.834 174.700 -0.003 0.000 1.066 26 T CA 1.446 63.514 62.100 -0.054 0.000 1.130 26 T CB -0.554 68.266 68.868 -0.079 0.000 0.864 26 T HN 0.763 nan 8.240 nan 0.000 0.481 27 G N 0.232 109.043 108.800 0.020 0.000 2.474 27 G HA2 0.553 4.532 3.960 0.032 0.000 0.234 27 G HA3 0.553 4.532 3.960 0.032 0.000 0.234 27 G C -1.089 173.836 174.900 0.042 0.000 1.204 27 G CA -0.411 44.707 45.100 0.030 0.000 0.939 27 G HN 0.569 nan 8.290 nan 0.000 0.491 28 A N -0.848 121.995 122.820 0.039 0.000 2.257 28 A HA 0.699 5.038 4.320 0.032 0.000 0.289 28 A C 0.388 177.999 177.584 0.044 0.000 1.095 28 A CA 0.297 52.355 52.037 0.035 0.000 0.836 28 A CB 0.771 19.781 19.000 0.017 0.000 1.111 28 A HN 2.047 nan 8.150 nan 0.000 0.497 29 V N 0.120 120.054 119.914 0.033 0.000 2.311 29 V HA 0.603 4.743 4.120 0.032 0.000 0.275 29 V C 0.360 176.437 176.094 -0.029 0.000 1.022 29 V CA 0.256 62.566 62.300 0.016 0.000 0.830 29 V CB -0.371 31.473 31.823 0.035 0.000 1.012 29 V HN 1.201 nan 8.190 nan 0.000 0.452 30 T N 1.871 116.376 114.554 -0.081 0.000 3.057 30 T HA 0.338 4.707 4.350 0.032 0.000 0.312 30 T C 1.227 175.794 174.700 -0.222 0.000 1.227 30 T CA 0.533 62.559 62.100 -0.125 0.000 0.929 30 T CB 0.967 69.758 68.868 -0.129 0.000 1.986 30 T HN 1.003 nan 8.240 nan 0.000 0.579 31 T N -2.881 111.452 114.554 -0.368 0.000 3.022 31 T HA 0.199 4.569 4.350 0.032 0.000 0.250 31 T C 1.929 176.095 174.700 -0.891 0.000 1.060 31 T CA 0.336 61.943 62.100 -0.823 0.000 1.013 31 T CB -0.482 67.809 68.868 -0.962 0.000 0.982 31 T HN 0.366 nan 8.240 nan 0.000 0.508 32 S N 2.676 118.101 115.700 -0.457 0.000 2.595 32 S HA 0.019 4.508 4.470 0.032 0.000 0.235 32 S C 1.540 176.010 174.600 -0.217 0.000 0.974 32 S CA 0.771 58.809 58.200 -0.269 0.000 0.942 32 S CB -0.436 62.666 63.200 -0.163 0.000 0.766 32 S HN 0.803 nan 8.310 nan 0.000 0.536 33 N N -1.109 117.418 118.700 -0.288 0.000 2.210 33 N HA 0.005 4.764 4.740 0.032 0.000 0.203 33 N C -0.732 174.686 175.510 -0.153 0.000 1.175 33 N CA -0.222 52.651 53.050 -0.295 0.000 0.894 33 N CB -0.140 38.062 38.487 -0.475 0.000 1.041 33 N HN 0.173 nan 8.380 nan 0.000 0.506 34 Y N 2.684 122.910 120.300 -0.123 0.000 2.928 34 Y HA -0.239 4.329 4.550 0.029 0.000 0.205 34 Y C 1.057 176.928 175.900 -0.049 0.000 1.437 34 Y CA -0.492 57.570 58.100 -0.064 0.000 0.980 34 Y CB -1.444 36.983 38.460 -0.056 0.000 1.500 34 Y HN 0.223 nan 8.280 nan 0.000 0.328 35 A N 3.480 126.383 122.820 0.138 0.000 2.587 35 A HA 0.227 4.567 4.320 0.032 0.000 0.233 35 A C 0.412 178.081 177.584 0.142 0.000 1.049 35 A CA 0.256 52.339 52.037 0.075 0.000 0.754 35 A CB 0.118 19.191 19.000 0.122 0.000 0.977 35 A HN 0.768 nan 8.150 nan 0.000 0.509 36 N N 0.105 118.827 118.700 0.038 0.000 2.296 36 N HA 0.547 5.306 4.740 0.032 0.000 0.294 36 N C -1.818 173.653 175.510 -0.065 0.000 1.033 36 N CA -0.196 52.919 53.050 0.108 0.000 0.839 36 N CB 1.324 39.945 38.487 0.223 0.000 1.395 36 N HN 0.704 nan 8.380 nan 0.000 0.479 37 W N 2.653 124.066 121.300 0.189 0.000 2.424 37 W HA 0.534 5.215 4.660 0.034 0.000 0.318 37 W C -0.921 175.750 176.519 0.253 0.000 1.016 37 W CA -0.659 56.830 57.345 0.239 0.000 1.268 37 W CB 1.006 30.612 29.460 0.244 0.000 1.297 37 W HN 0.024 nan 8.180 nan 0.000 0.428 38 V N 2.957 123.174 119.914 0.506 0.000 2.667 38 V HA 0.463 4.602 4.120 0.032 0.000 0.308 38 V C -0.160 176.126 176.094 0.320 0.000 1.048 38 V CA -1.177 61.361 62.300 0.395 0.000 0.928 38 V CB 1.672 33.762 31.823 0.444 0.000 1.004 38 V HN 0.491 nan 8.190 nan 0.000 0.444 39 Q N 2.193 122.035 119.800 0.071 0.000 2.309 39 Q HA 0.505 4.865 4.340 0.032 0.000 0.264 39 Q C -1.063 174.682 176.000 -0.424 0.000 1.008 39 Q CA -0.542 55.130 55.803 -0.219 0.000 0.853 39 Q CB 2.231 30.781 28.738 -0.314 0.000 1.314 39 Q HN 0.873 nan 8.270 nan 0.000 0.448 40 E N 3.502 123.408 120.200 -0.491 0.000 2.185 40 E HA 0.322 4.692 4.350 0.032 0.000 0.261 40 E C -1.324 175.106 176.600 -0.284 0.000 0.879 40 E CA -0.390 55.686 56.400 -0.541 0.000 0.756 40 E CB 1.108 30.510 29.700 -0.497 0.000 1.152 40 E HN 0.395 nan 8.360 nan 0.000 0.416 41 K N 3.778 124.055 120.400 -0.205 0.000 2.281 41 K HA 0.450 4.790 4.320 0.032 0.000 0.242 41 K C -2.476 174.084 176.600 -0.066 0.000 0.971 41 K CA -2.306 53.915 56.287 -0.110 0.000 0.834 41 K CB 1.556 34.006 32.500 -0.084 0.000 1.181 41 K HN 0.410 nan 8.250 nan 0.000 0.435 42 P HA -0.071 nan 4.420 nan 0.000 0.257 42 P C -0.919 176.351 177.300 -0.049 0.000 1.162 42 P CA 0.909 63.974 63.100 -0.059 0.000 0.762 42 P CB 0.097 31.773 31.700 -0.041 0.000 0.753 43 D N 0.994 121.345 120.400 -0.082 0.000 3.126 43 D HA -0.119 4.540 4.640 0.032 0.000 0.208 43 D C -0.401 175.930 176.300 0.052 0.000 1.047 43 D CA 0.268 54.238 54.000 -0.050 0.000 0.895 43 D CB -2.173 38.620 40.800 -0.011 0.000 1.063 43 D HN 0.515 nan 8.370 nan 0.000 0.449 44 H N -1.015 118.097 119.070 0.071 0.000 2.592 44 H HA -0.194 4.382 4.556 0.033 0.000 0.323 44 H C -0.262 175.188 175.328 0.203 0.000 1.117 44 H CA 0.626 56.771 56.048 0.162 0.000 1.120 44 H CB -0.740 29.111 29.762 0.149 0.000 1.561 44 H HN 0.276 nan 8.280 nan 0.000 0.409 45 L N 1.759 123.105 121.223 0.205 0.000 2.262 45 L HA 0.278 4.638 4.340 0.032 0.000 0.288 45 L C -0.149 176.755 176.870 0.057 0.000 1.035 45 L CA -0.156 54.765 54.840 0.136 0.000 0.820 45 L CB -0.085 41.995 42.059 0.035 0.000 1.204 45 L HN 0.086 nan 8.230 nan 0.000 0.424 46 F N 2.504 122.454 119.950 0.001 0.000 2.361 46 F HA 0.333 4.880 4.527 0.034 0.000 0.364 46 F C 0.793 176.586 175.800 -0.012 0.000 1.120 46 F CA -0.561 57.433 58.000 -0.009 0.000 1.102 46 F CB 1.606 40.572 39.000 -0.056 0.000 1.183 46 F HN 0.419 nan 8.300 nan 0.000 0.476 47 T N 0.631 115.219 114.554 0.057 0.000 3.150 47 T HA 0.542 4.911 4.350 0.032 0.000 0.383 47 T C 0.256 174.982 174.700 0.043 0.000 1.313 47 T CA -0.868 61.249 62.100 0.027 0.000 1.235 47 T CB 0.442 69.287 68.868 -0.039 0.000 1.088 47 T HN 0.761 nan 8.240 nan 0.000 0.556 48 G N 2.218 111.075 108.800 0.096 0.000 2.353 48 G HA2 0.426 4.405 3.960 0.032 0.000 0.239 48 G HA3 0.426 4.405 3.960 0.032 0.000 0.239 48 G C 0.542 175.488 174.900 0.077 0.000 1.295 48 G CA -0.557 44.621 45.100 0.130 0.000 0.884 48 G HN 0.783 nan 8.290 nan 0.000 0.537 49 L N 1.720 123.018 121.223 0.125 0.000 2.547 49 L HA 0.407 4.766 4.340 0.032 0.000 0.218 49 L C 0.269 177.222 176.870 0.139 0.000 1.048 49 L CA 0.116 54.998 54.840 0.071 0.000 0.859 49 L CB 0.011 42.110 42.059 0.066 0.000 1.128 49 L HN 0.323 nan 8.230 nan 0.000 0.483 50 I N -0.640 120.082 120.570 0.252 0.000 2.785 50 I HA 0.740 4.929 4.170 0.032 0.000 0.302 50 I C -0.001 176.273 176.117 0.261 0.000 1.069 50 I CA -0.396 61.069 61.300 0.276 0.000 1.045 50 I CB 2.123 40.358 38.000 0.392 0.000 1.236 50 I HN -0.049 nan 8.210 nan 0.000 0.429 51 G N 1.273 110.191 108.800 0.198 0.000 2.646 51 G HA2 0.512 4.491 3.960 0.032 0.000 0.291 51 G HA3 0.512 4.491 3.960 0.032 0.000 0.291 51 G C 0.019 174.969 174.900 0.084 0.000 1.445 51 G CA -0.228 44.967 45.100 0.159 0.000 0.814 51 G HN 1.088 nan 8.290 nan 0.000 0.495 52 G N -0.436 108.388 108.800 0.039 0.000 2.379 52 G HA2 0.022 4.001 3.960 0.032 0.000 0.297 52 G HA3 0.022 4.001 3.960 0.032 0.000 0.297 52 G C 1.223 176.112 174.900 -0.019 0.000 1.004 52 G CA 1.668 46.627 45.100 -0.236 0.000 0.921 52 G HN 2.106 nan 8.290 nan 0.000 0.511 53 T N -1.700 113.012 114.554 0.263 0.000 11.905 53 T HA -0.409 3.960 4.350 0.032 0.000 0.415 53 T C 1.418 176.261 174.700 0.238 0.000 1.473 53 T CA 2.919 65.210 62.100 0.319 0.000 2.431 53 T CB -1.203 67.929 68.868 0.441 0.000 2.843 53 T HN 1.868 nan 8.240 nan 0.000 0.889 54 N N 0.943 119.735 118.700 0.153 0.000 2.232 54 N HA 0.222 4.981 4.740 0.032 0.000 0.240 54 N C -0.799 174.752 175.510 0.069 0.000 1.307 54 N CA -0.320 52.798 53.050 0.112 0.000 0.859 54 N CB -0.272 38.274 38.487 0.099 0.000 1.260 54 N HN 0.522 nan 8.380 nan 0.000 0.501 55 N N 0.588 119.319 118.700 0.052 0.000 2.455 55 N HA 0.229 4.988 4.740 0.032 0.000 0.280 55 N C -0.768 174.779 175.510 0.062 0.000 1.055 55 N CA -0.519 52.546 53.050 0.024 0.000 0.961 55 N CB 1.403 39.871 38.487 -0.032 0.000 1.121 55 N HN 0.063 nan 8.380 nan 0.000 0.476 56 R N 2.369 122.901 120.500 0.052 0.000 2.471 56 R HA 0.301 4.661 4.340 0.032 0.000 0.292 56 R C -0.577 175.744 176.300 0.034 0.000 1.192 56 R CA -0.500 55.636 56.100 0.058 0.000 1.257 56 R CB 0.296 30.632 30.300 0.060 0.000 1.130 56 R HN 0.707 nan 8.270 nan 0.000 0.558 57 A N 3.690 126.531 122.820 0.035 0.000 2.591 57 A HA -0.017 4.322 4.320 0.032 0.000 0.265 57 A C -1.580 176.004 177.584 -0.000 0.000 0.946 57 A CA 0.221 52.269 52.037 0.018 0.000 0.928 57 A CB -0.826 18.189 19.000 0.025 0.000 0.816 57 A HN 0.688 nan 8.150 nan 0.000 0.466 58 P HA 0.353 nan 4.420 nan 0.000 0.264 58 P C 1.409 178.700 177.300 -0.014 0.000 1.156 58 P CA 1.504 64.601 63.100 -0.004 0.000 0.756 58 P CB 0.003 nan 31.700 nan 0.000 0.764 59 G N 1.068 109.860 108.800 -0.013 0.000 2.659 59 G HA2 -0.236 3.743 3.960 0.032 0.000 0.212 59 G HA3 -0.236 3.743 3.960 0.032 0.000 0.212 59 G C 0.655 175.535 174.900 -0.033 0.000 1.226 59 G CA 0.148 45.236 45.100 -0.021 0.000 0.739 59 G HN 1.037 nan 8.290 nan 0.000 0.528 60 V N 4.743 124.617 119.914 -0.067 0.000 2.717 60 V HA 0.209 4.348 4.120 0.032 0.000 0.302 60 V C -1.223 174.867 176.094 -0.006 0.000 1.097 60 V CA 0.528 62.749 62.300 -0.132 0.000 1.262 60 V CB 0.395 32.127 31.823 -0.152 0.000 0.846 60 V HN 0.451 nan 8.190 nan 0.000 0.485 61 P HA 0.152 nan 4.420 nan 0.000 0.267 61 P C 0.463 177.903 177.300 0.232 0.000 1.205 61 P CA -0.080 63.119 63.100 0.164 0.000 0.765 61 P CB 0.787 32.620 31.700 0.222 0.000 0.828 62 A N 3.926 126.828 122.820 0.136 0.000 2.285 62 A HA -0.210 4.129 4.320 0.032 0.000 0.214 62 A C 2.007 179.652 177.584 0.101 0.000 1.188 62 A CA 1.089 53.193 52.037 0.111 0.000 0.707 62 A CB -0.924 18.111 19.000 0.059 0.000 0.771 62 A HN 0.483 nan 8.150 nan 0.000 0.488 63 R N -1.692 118.876 120.500 0.114 0.000 2.189 63 R HA 0.015 4.375 4.340 0.032 0.000 0.218 63 R C -0.566 175.646 176.300 -0.146 0.000 1.074 63 R CA 0.275 56.347 56.100 -0.046 0.000 0.991 63 R CB -0.079 30.135 30.300 -0.143 0.000 0.883 63 R HN 0.510 nan 8.270 nan 0.000 0.457 64 F N 0.314 120.238 119.950 -0.044 0.000 2.445 64 F HA 0.160 4.706 4.527 0.032 0.000 0.359 64 F C 0.486 176.241 175.800 -0.074 0.000 1.101 64 F CA 0.019 57.980 58.000 -0.065 0.000 1.177 64 F CB 1.406 40.400 39.000 -0.010 0.000 1.110 64 F HN -0.233 nan 8.300 nan 0.000 0.522 65 S N 2.631 118.321 115.700 -0.016 0.000 2.575 65 S HA 0.739 5.228 4.470 0.032 0.000 0.278 65 S C -0.434 174.112 174.600 -0.091 0.000 1.139 65 S CA -0.640 57.544 58.200 -0.027 0.000 0.954 65 S CB 1.178 64.354 63.200 -0.041 0.000 1.054 65 S HN 0.875 nan 8.310 nan 0.000 0.483 66 G N 2.257 111.052 108.800 -0.008 0.000 2.395 66 G HA2 0.602 4.581 3.960 0.032 0.000 0.283 66 G HA3 0.602 4.581 3.960 0.032 0.000 0.283 66 G C -0.570 174.364 174.900 0.056 0.000 1.178 66 G CA -0.285 44.839 45.100 0.039 0.000 0.837 66 G HN 0.780 nan 8.290 nan 0.000 0.518 67 S N -0.173 115.576 115.700 0.081 0.000 2.671 67 S HA 0.609 5.098 4.470 0.032 0.000 0.277 67 S C -1.204 173.472 174.600 0.127 0.000 1.165 67 S CA -0.623 57.624 58.200 0.078 0.000 0.822 67 S CB 1.564 64.782 63.200 0.030 0.000 1.150 67 S HN 0.466 nan 8.310 nan 0.000 0.479 68 L N 2.316 123.597 121.223 0.096 0.000 2.372 68 L HA 0.622 4.981 4.340 0.032 0.000 0.274 68 L C -1.457 175.451 176.870 0.063 0.000 0.988 68 L CA -0.333 54.560 54.840 0.090 0.000 0.833 68 L CB 1.137 43.239 42.059 0.071 0.000 1.236 68 L HN 0.562 nan 8.230 nan 0.000 0.410 69 I N 2.595 123.204 120.570 0.064 0.000 2.499 69 I HA 0.476 4.665 4.170 0.032 0.000 0.288 69 I C 0.861 177.003 176.117 0.042 0.000 1.048 69 I CA -0.298 61.028 61.300 0.044 0.000 1.062 69 I CB 1.939 39.961 38.000 0.035 0.000 1.238 69 I HN 0.795 nan 8.210 nan 0.000 0.426 70 G N 5.861 114.679 108.800 0.030 0.000 2.629 70 G HA2 -0.358 3.621 3.960 0.032 0.000 0.313 70 G HA3 -0.358 3.621 3.960 0.032 0.000 0.313 70 G C 0.274 175.192 174.900 0.029 0.000 1.217 70 G CA 0.822 45.937 45.100 0.026 0.000 0.994 70 G HN 0.932 nan 8.290 nan 0.000 0.549 71 N N 1.002 119.721 118.700 0.033 0.000 2.467 71 N HA 0.347 5.106 4.740 0.032 0.000 0.278 71 N C -0.129 175.411 175.510 0.049 0.000 1.306 71 N CA 0.089 53.159 53.050 0.034 0.000 0.905 71 N CB 0.605 39.108 38.487 0.027 0.000 1.236 71 N HN 0.764 nan 8.380 nan 0.000 0.509 72 K N -0.124 120.313 120.400 0.062 0.000 2.385 72 K HA 0.780 5.119 4.320 0.032 0.000 0.248 72 K C -1.154 175.519 176.600 0.121 0.000 0.955 72 K CA -0.947 55.395 56.287 0.091 0.000 0.816 72 K CB 2.421 34.979 32.500 0.097 0.000 1.250 72 K HN 0.171 nan 8.250 nan 0.000 0.434 73 A N 1.164 124.089 122.820 0.175 0.000 2.304 73 A HA 0.815 5.154 4.320 0.032 0.000 0.323 73 A C -0.984 176.870 177.584 0.451 0.000 1.195 73 A CA -0.465 51.729 52.037 0.262 0.000 0.826 73 A CB 1.118 20.268 19.000 0.249 0.000 1.184 73 A HN 0.715 nan 8.150 nan 0.000 0.496 74 A N 1.324 124.367 122.820 0.373 0.000 2.387 74 A HA 0.854 5.194 4.320 0.032 0.000 0.303 74 A C -1.407 176.048 177.584 -0.215 0.000 1.145 74 A CA -0.528 51.629 52.037 0.200 0.000 0.801 74 A CB 1.387 20.409 19.000 0.037 0.000 1.342 74 A HN 1.699 nan 8.150 nan 0.000 0.440 75 L N 0.494 121.280 121.223 -0.729 0.000 2.441 75 L HA 0.671 5.030 4.340 0.032 0.000 0.270 75 L C -0.798 175.733 176.870 -0.564 0.000 0.973 75 L CA 0.192 54.451 54.840 -0.969 0.000 0.842 75 L CB 1.523 42.501 42.059 -1.801 0.000 1.239 75 L HN 0.647 nan 8.230 nan 0.000 0.406 76 T N 6.123 120.444 114.554 -0.388 0.000 2.829 76 T HA 0.626 4.996 4.350 0.032 0.000 0.280 76 T C -0.439 174.046 174.700 -0.359 0.000 0.999 76 T CA -0.387 61.526 62.100 -0.312 0.000 0.983 76 T CB 1.545 70.293 68.868 -0.200 0.000 0.968 76 T HN 0.342 nan 8.240 nan 0.000 0.446 77 I N 3.499 123.835 120.570 -0.389 0.000 2.354 77 I HA 0.228 4.418 4.170 0.032 0.000 0.286 77 I C 1.154 177.097 176.117 -0.290 0.000 1.007 77 I CA -0.395 60.629 61.300 -0.460 0.000 1.167 77 I CB 1.390 39.040 38.000 -0.584 0.000 1.320 77 I HN 0.722 nan 8.210 nan 0.000 0.458 78 T N 3.386 117.802 114.554 -0.229 0.000 3.129 78 T HA 0.149 4.518 4.350 0.032 0.000 0.251 78 T C 1.149 175.776 174.700 -0.122 0.000 1.117 78 T CA 0.329 62.340 62.100 -0.149 0.000 1.034 78 T CB 0.228 69.030 68.868 -0.110 0.000 0.968 78 T HN 0.830 nan 8.240 nan 0.000 0.526 79 G N 0.703 109.420 108.800 -0.139 0.000 5.580 79 G HA2 0.489 4.468 3.960 0.032 0.000 0.197 79 G HA3 0.489 4.468 3.960 0.032 0.000 0.197 79 G C 0.159 175.002 174.900 -0.094 0.000 0.741 79 G CA -0.216 44.826 45.100 -0.096 0.000 0.692 79 G HN 0.543 nan 8.290 nan 0.000 0.300 80 A N -0.087 122.656 122.820 -0.129 0.000 2.630 80 A HA 0.354 4.694 4.320 0.032 0.000 0.231 80 A C 0.344 177.894 177.584 -0.057 0.000 1.023 80 A CA 1.100 53.068 52.037 -0.115 0.000 0.773 80 A CB 0.329 19.253 19.000 -0.126 0.000 0.923 80 A HN 0.719 nan 8.150 nan 0.000 0.497 81 Q N -0.110 119.674 119.800 -0.027 0.000 2.416 81 Q HA 0.479 4.839 4.340 0.032 0.000 0.281 81 Q C 1.086 177.096 176.000 0.016 0.000 1.067 81 Q CA 0.217 56.018 55.803 -0.003 0.000 0.809 81 Q CB 1.614 30.354 28.738 0.004 0.000 1.418 81 Q HN 1.008 nan 8.270 nan 0.000 0.411 82 T N -0.849 113.715 114.554 0.017 0.000 2.882 82 T HA -0.264 4.105 4.350 0.032 0.000 0.268 82 T C 0.557 175.280 174.700 0.038 0.000 1.104 82 T CA 2.202 64.316 62.100 0.023 0.000 1.118 82 T CB -0.081 68.796 68.868 0.016 0.000 0.831 82 T HN 0.697 nan 8.240 nan 0.000 0.529 83 E N 0.990 121.220 120.200 0.050 0.000 2.190 83 E HA 0.015 4.385 4.350 0.032 0.000 0.191 83 E C 1.951 178.612 176.600 0.102 0.000 0.978 83 E CA 0.815 57.253 56.400 0.063 0.000 0.839 83 E CB 0.004 29.741 29.700 0.062 0.000 0.787 83 E HN 0.609 nan 8.360 nan 0.000 0.473 84 D N 1.388 121.869 120.400 0.135 0.000 2.378 84 D HA -0.119 4.541 4.640 0.032 0.000 0.222 84 D C 0.304 176.758 176.300 0.256 0.000 0.980 84 D CA 0.429 54.573 54.000 0.240 0.000 0.907 84 D CB -0.059 40.860 40.800 0.198 0.000 0.899 84 D HN 0.272 nan 8.370 nan 0.000 0.527 85 E N 0.917 121.204 120.200 0.145 0.000 2.406 85 E HA 0.252 4.621 4.350 0.032 0.000 0.258 85 E C -0.446 176.213 176.600 0.098 0.000 1.043 85 E CA -0.290 56.181 56.400 0.118 0.000 0.929 85 E CB 0.370 30.107 29.700 0.061 0.000 0.969 85 E HN 0.141 nan 8.360 nan 0.000 0.462 86 A N 4.084 126.966 122.820 0.103 0.000 2.462 86 A HA 0.358 4.697 4.320 0.032 0.000 0.299 86 A C -1.493 176.058 177.584 -0.055 0.000 1.047 86 A CA -0.860 51.156 52.037 -0.035 0.000 0.581 86 A CB 0.357 19.258 19.000 -0.166 0.000 1.466 86 A HN 0.529 nan 8.150 nan 0.000 0.616 87 I N 0.573 121.024 120.570 -0.198 0.000 2.359 87 I HA 0.484 4.674 4.170 0.032 0.000 0.294 87 I C -1.363 174.495 176.117 -0.431 0.000 0.987 87 I CA -0.269 60.899 61.300 -0.220 0.000 1.225 87 I CB 1.183 39.069 38.000 -0.190 0.000 1.366 87 I HN 0.510 nan 8.210 nan 0.000 0.466 88 Y N 5.778 125.982 120.300 -0.160 0.000 2.328 88 Y HA 0.505 5.074 4.550 0.032 0.000 0.337 88 Y C -0.426 175.433 175.900 -0.069 0.000 0.966 88 Y CA -0.463 57.654 58.100 0.028 0.000 1.136 88 Y CB 1.078 39.645 38.460 0.180 0.000 1.170 88 Y HN 0.315 nan 8.280 nan 0.000 0.470 89 F N 2.528 122.708 119.950 0.384 0.000 2.432 89 F HA 0.660 5.207 4.527 0.034 0.000 0.329 89 F C 0.178 176.095 175.800 0.195 0.000 1.076 89 F CA -0.979 57.227 58.000 0.343 0.000 1.018 89 F CB 1.271 40.536 39.000 0.442 0.000 1.201 89 F HN 0.520 nan 8.300 nan 0.000 0.489 90 c N 0.827 119.481 118.600 0.090 0.000 2.712 90 c HA 1.003 5.592 4.570 0.032 0.000 0.308 90 c C -0.677 173.102 174.090 -0.518 0.000 1.201 90 c CA -0.891 55.080 56.329 -0.598 0.000 1.554 90 c CB 0.660 42.278 42.510 -1.486 0.000 2.117 90 c HN 1.132 nan 8.230 nan 0.000 0.480 91 A N 2.802 125.238 122.820 -0.639 0.000 2.515 91 A HA 0.915 5.254 4.320 0.032 0.000 0.298 91 A C -1.257 176.253 177.584 -0.124 0.000 1.059 91 A CA -0.580 51.057 52.037 -0.667 0.000 0.698 91 A CB 1.114 19.396 19.000 -1.197 0.000 1.289 91 A HN 1.058 nan 8.150 nan 0.000 0.404 92 L N 0.841 122.058 121.223 -0.011 0.000 2.303 92 L HA 0.637 4.997 4.340 0.032 0.000 0.256 92 L C -1.005 175.749 176.870 -0.193 0.000 1.034 92 L CA -0.688 54.115 54.840 -0.063 0.000 0.832 92 L CB 2.207 44.345 42.059 0.132 0.000 1.403 92 L HN 0.867 nan 8.230 nan 0.000 0.419 93 W N 1.247 122.168 121.300 -0.631 0.000 2.656 93 W HA 0.421 5.088 4.660 0.011 0.000 0.327 93 W C -2.015 174.072 176.519 -0.721 0.000 1.041 93 W CA -0.454 56.459 57.345 -0.719 0.000 1.229 93 W CB 1.672 30.589 29.460 -0.905 0.000 1.397 93 W HN 0.396 nan 8.180 nan 0.000 0.479 94 Y N 5.054 124.811 120.300 -0.905 0.000 2.562 94 Y HA 0.042 4.609 4.550 0.029 0.000 0.363 94 Y C 1.549 176.928 175.900 -0.868 0.000 0.991 94 Y CA 0.344 58.045 58.100 -0.665 0.000 1.121 94 Y CB 0.569 38.846 38.460 -0.306 0.000 1.159 94 Y HN 0.583 nan 8.280 nan 0.000 0.651 95 S N -1.688 113.345 115.700 -1.112 0.000 2.427 95 S HA -0.479 4.010 4.470 0.032 0.000 0.239 95 S C 0.941 175.218 174.600 -0.538 0.000 1.316 95 S CA 2.383 60.268 58.200 -0.524 0.000 1.695 95 S CB -1.634 61.490 63.200 -0.127 0.000 2.284 95 S HN 0.784 nan 8.310 nan 0.000 0.684 96 N N 1.315 119.562 118.700 -0.754 0.000 2.419 96 N HA 0.374 5.133 4.740 0.032 0.000 0.216 96 N C 0.352 175.565 175.510 -0.495 0.000 1.118 96 N CA 0.654 53.466 53.050 -0.396 0.000 0.850 96 N CB 0.099 38.451 38.487 -0.226 0.000 1.292 96 N HN 1.263 nan 8.380 nan 0.000 0.467 97 H N -4.391 114.162 119.070 -0.862 0.000 3.016 97 H HA 0.533 5.109 4.556 0.033 0.000 0.362 97 H C -1.758 173.423 175.328 -0.244 0.000 1.233 97 H CA -1.335 54.471 56.048 -0.402 0.000 1.124 97 H CB 0.780 30.517 29.762 -0.042 0.000 1.850 97 H HN 0.231 nan 8.280 nan 0.000 0.549 98 W N 2.605 123.992 121.300 0.145 0.000 2.238 98 W HA 0.363 5.035 4.660 0.020 0.000 0.321 98 W C -0.168 176.331 176.519 -0.033 0.000 1.293 98 W CA -0.219 57.248 57.345 0.203 0.000 1.204 98 W CB 1.521 31.175 29.460 0.324 0.000 1.167 98 W HN 0.547 nan 8.180 nan 0.000 0.553 99 V N 2.725 122.794 119.914 0.257 0.000 2.588 99 V HA 0.649 4.788 4.120 0.032 0.000 0.304 99 V C -1.439 174.757 176.094 0.170 0.000 1.042 99 V CA -1.240 61.120 62.300 0.100 0.000 0.877 99 V CB 1.449 33.231 31.823 -0.070 0.000 0.996 99 V HN 0.369 nan 8.190 nan 0.000 0.425 100 F N 3.015 123.030 119.950 0.108 0.000 2.520 100 F HA 0.863 5.407 4.527 0.028 0.000 0.322 100 F C 1.054 176.920 175.800 0.110 0.000 1.103 100 F CA 0.214 58.284 58.000 0.117 0.000 0.926 100 F CB 2.294 41.337 39.000 0.071 0.000 1.154 100 F HN 0.951 nan 8.300 nan 0.000 0.453 101 G N 1.074 110.068 108.800 0.322 0.000 2.606 101 G HA2 0.361 4.340 3.960 0.032 0.000 0.252 101 G HA3 0.361 4.340 3.960 0.032 0.000 0.252 101 G C 0.944 176.082 174.900 0.397 0.000 1.206 101 G CA -0.134 45.121 45.100 0.259 0.000 0.861 101 G HN 0.938 nan 8.290 nan 0.000 0.561 102 G N -0.998 107.952 108.800 0.250 0.000 2.484 102 G HA2 0.448 4.427 3.960 0.032 0.000 0.218 102 G HA3 0.448 4.427 3.960 0.032 0.000 0.218 102 G C 1.017 176.012 174.900 0.158 0.000 1.130 102 G CA 0.956 46.194 45.100 0.231 0.000 0.784 102 G HN 2.033 nan 8.290 nan 0.000 0.543 103 G N -1.710 107.082 108.800 -0.014 0.000 2.719 103 G HA2 0.135 4.114 3.960 0.032 0.000 0.686 103 G HA3 0.135 4.114 3.960 0.032 0.000 0.686 103 G C -0.512 174.298 174.900 -0.151 0.000 1.201 103 G CA -0.380 44.475 45.100 -0.409 0.000 0.768 103 G HN 0.593 nan 8.290 nan 0.000 0.629 104 T N 1.966 116.464 114.554 -0.093 0.000 2.794 104 T HA 0.570 4.940 4.350 0.032 0.000 0.280 104 T C 0.371 175.084 174.700 0.021 0.000 0.987 104 T CA -0.488 61.626 62.100 0.023 0.000 0.993 104 T CB 1.684 70.615 68.868 0.105 0.000 0.939 104 T HN 0.726 nan 8.240 nan 0.000 0.449 105 K N 4.005 124.418 120.400 0.021 0.000 2.292 105 K HA 0.431 4.770 4.320 0.032 0.000 0.270 105 K C -0.936 175.700 176.600 0.059 0.000 1.062 105 K CA -0.754 55.552 56.287 0.032 0.000 0.916 105 K CB 0.502 33.011 32.500 0.014 0.000 1.166 105 K HN 0.407 nan 8.250 nan 0.000 0.458 106 L N 3.921 125.211 121.223 0.112 0.000 2.276 106 L HA 0.317 4.677 4.340 0.032 0.000 0.286 106 L C -0.767 176.143 176.870 0.067 0.000 1.061 106 L CA 0.364 55.256 54.840 0.087 0.000 0.807 106 L CB 1.669 43.792 42.059 0.106 0.000 1.177 106 L HN 0.580 nan 8.230 nan 0.000 0.429 107 T N 4.798 119.372 114.554 0.033 0.000 2.758 107 T HA 0.519 4.888 4.350 0.032 0.000 0.285 107 T C -0.714 173.994 174.700 0.013 0.000 0.981 107 T CA -0.318 61.796 62.100 0.023 0.000 0.965 107 T CB 1.022 69.898 68.868 0.015 0.000 0.927 107 T HN 0.339 nan 8.240 nan 0.000 0.448 108 V N 5.931 125.854 119.914 0.016 0.000 2.370 108 V HA 0.455 4.594 4.120 0.032 0.000 0.283 108 V C -0.056 176.040 176.094 0.004 0.000 1.023 108 V CA -0.846 61.458 62.300 0.005 0.000 0.857 108 V CB 1.400 33.228 31.823 0.010 0.000 0.985 108 V HN 0.614 nan 8.190 nan 0.000 0.443 109 L N 0.000 121.222 121.223 -0.002 0.000 2.949 109 L HA 0.000 4.359 4.340 0.032 0.000 0.249 109 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 109 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502