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 2j23_1_B DATA FIRST_RESID -8 DATA SEQUENCE HHHHLVPXXX VQVISSYDQF KQVTGGDKVV VIDFWATWCG PCKMIGPVFE DATA SEQUENCE KISDTPAGDK VGFYKVDVDE QSQIAQEVGI RAMPTFVFFK NGQKIDTVVG DATA SEQUENCE ADPSKLQAAI TQHSA 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 -8 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.293 175.328 -0.058 0.000 0.993 -8 H CA 0.000 55.979 56.048 -0.116 0.000 1.023 -8 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 -7 H N 4.914 123.751 119.070 -0.387 0.000 2.553 -7 H HA 0.080 4.639 4.556 0.006 0.000 0.276 -7 H C -0.169 175.037 175.328 -0.204 0.000 0.979 -7 H CA 1.067 56.987 56.048 -0.214 0.000 1.268 -7 H CB 0.870 30.577 29.762 -0.091 0.000 1.450 -7 H HN 0.775 nan 8.280 nan 0.000 0.527 -6 H N -1.967 116.880 119.070 -0.373 0.000 2.969 -6 H HA 0.225 4.785 4.556 0.005 0.000 0.304 -6 H C -1.345 173.681 175.328 -0.503 0.000 1.400 -6 H CA -0.805 55.053 56.048 -0.317 0.000 1.182 -6 H CB 0.684 30.393 29.762 -0.088 0.000 1.865 -6 H HN 0.133 nan 8.280 nan 0.000 0.512 -5 H N 0.975 120.013 119.070 -0.053 0.000 2.502 -5 H HA 0.392 4.952 4.556 0.006 0.000 0.338 -5 H C 0.306 175.720 175.328 0.142 0.000 1.155 -5 H CA -0.717 55.358 56.048 0.046 0.000 1.237 -5 H CB 2.506 32.312 29.762 0.073 0.000 1.534 -5 H HN 0.261 nan 8.280 nan 0.000 0.523 -4 L N 1.445 122.817 121.223 0.248 0.000 2.421 -4 L HA 0.266 4.610 4.340 0.006 0.000 0.263 -4 L C -0.013 176.918 176.870 0.102 0.000 1.122 -4 L CA -0.758 54.177 54.840 0.158 0.000 0.804 -4 L CB 1.055 43.178 42.059 0.107 0.000 1.150 -4 L HN 0.253 nan 8.230 nan 0.000 0.457 -3 V N 1.662 121.604 119.914 0.047 0.000 2.380 -3 V HA 0.260 4.383 4.120 0.006 0.000 0.272 -3 V C -1.683 174.404 176.094 -0.011 0.000 1.011 -3 V CA -1.200 61.108 62.300 0.015 0.000 0.826 -3 V CB 0.570 32.396 31.823 0.005 0.000 1.040 -3 V HN 0.744 nan 8.190 nan 0.000 0.441 3 Q N 2.364 122.090 119.800 -0.125 0.000 2.309 3 Q HA 0.772 5.116 4.340 0.006 0.000 0.264 3 Q C -1.149 174.941 176.000 0.149 0.000 1.008 3 Q CA -0.621 55.174 55.803 -0.014 0.000 0.853 3 Q CB 2.344 31.050 28.738 -0.054 0.000 1.314 3 Q HN 0.648 nan 8.270 nan 0.000 0.448 4 V N 5.061 125.060 119.914 0.141 0.000 2.555 4 V HA 0.170 4.294 4.120 0.006 0.000 0.286 4 V C 0.246 176.451 176.094 0.185 0.000 1.044 4 V CA 0.025 62.424 62.300 0.164 0.000 1.026 4 V CB 0.799 32.698 31.823 0.126 0.000 0.981 4 V HN 0.699 nan 8.190 nan 0.000 0.480 5 I N 4.697 125.363 120.570 0.160 0.000 2.304 5 I HA 0.198 4.372 4.170 0.006 0.000 0.291 5 I C 1.021 177.178 176.117 0.065 0.000 1.018 5 I CA 0.169 61.522 61.300 0.090 0.000 1.260 5 I CB 1.631 39.645 38.000 0.023 0.000 1.390 5 I HN 0.796 nan 8.210 nan 0.000 0.475 6 S N 2.682 118.419 115.700 0.061 0.000 2.539 6 S HA 0.231 4.704 4.470 0.006 0.000 0.221 6 S C 0.343 174.974 174.600 0.052 0.000 0.987 6 S CA -0.218 58.016 58.200 0.055 0.000 0.929 6 S CB 0.091 63.326 63.200 0.058 0.000 0.832 6 S HN 0.654 nan 8.310 nan 0.000 0.492 7 S N -0.562 115.174 115.700 0.059 0.000 2.565 7 S HA 0.485 4.959 4.470 0.006 0.000 0.269 7 S C -0.029 174.648 174.600 0.128 0.000 1.153 7 S CA -0.742 57.511 58.200 0.088 0.000 0.835 7 S CB 0.399 63.646 63.200 0.078 0.000 1.122 7 S HN 0.106 nan 8.310 nan 0.000 0.462 8 Y N 1.494 121.821 120.300 0.045 0.000 2.181 8 Y HA -0.114 4.439 4.550 0.005 0.000 0.288 8 Y C 1.639 177.612 175.900 0.123 0.000 1.146 8 Y CA 2.412 60.570 58.100 0.097 0.000 1.164 8 Y CB -0.365 38.132 38.460 0.061 0.000 0.982 8 Y HN 0.783 nan 8.280 nan 0.000 0.515 9 D N -0.025 120.443 120.400 0.113 0.000 2.123 9 D HA -0.242 4.401 4.640 0.006 0.000 0.196 9 D C 2.095 178.342 176.300 -0.089 0.000 0.992 9 D CA 1.640 55.637 54.000 -0.005 0.000 0.833 9 D CB -0.455 40.373 40.800 0.048 0.000 0.954 9 D HN 0.559 nan 8.370 nan 0.000 0.455 10 Q N -0.646 119.128 119.800 -0.043 0.000 2.084 10 Q HA -0.174 4.170 4.340 0.006 0.000 0.202 10 Q C 2.182 178.085 176.000 -0.161 0.000 0.978 10 Q CA 0.886 56.643 55.803 -0.077 0.000 0.844 10 Q CB -0.251 28.472 28.738 -0.025 0.000 0.898 10 Q HN 0.259 nan 8.270 nan 0.000 0.426 11 F N 1.661 121.435 119.950 -0.293 0.000 2.091 11 F HA -0.256 4.274 4.527 0.005 0.000 0.299 11 F C 1.832 177.355 175.800 -0.461 0.000 1.103 11 F CA 1.629 59.389 58.000 -0.400 0.000 1.228 11 F CB -0.140 38.638 39.000 -0.370 0.000 0.984 11 F HN -0.041 nan 8.300 nan 0.000 0.477 12 K N 0.436 120.407 120.400 -0.714 0.000 2.097 12 K HA -0.195 4.128 4.320 0.006 0.000 0.205 12 K C 2.163 178.469 176.600 -0.489 0.000 1.050 12 K CA 1.312 57.163 56.287 -0.728 0.000 0.938 12 K CB -0.880 31.310 32.500 -0.516 0.000 0.718 12 K HN 0.494 nan 8.250 nan 0.000 0.442 13 Q N 1.338 120.929 119.800 -0.349 0.000 2.016 13 Q HA -0.117 4.227 4.340 0.006 0.000 0.200 13 Q C 2.001 177.842 176.000 -0.265 0.000 0.978 13 Q CA 2.054 57.713 55.803 -0.240 0.000 0.833 13 Q CB -0.032 28.612 28.738 -0.157 0.000 0.895 13 Q HN 0.182 nan 8.270 nan 0.000 0.427 14 V N -0.572 119.132 119.914 -0.350 0.000 2.809 14 V HA -0.073 4.050 4.120 0.006 0.000 0.256 14 V C 2.038 177.918 176.094 -0.357 0.000 1.080 14 V CA 1.941 64.027 62.300 -0.358 0.000 1.102 14 V CB -1.282 30.164 31.823 -0.628 0.000 0.705 14 V HN 0.472 nan 8.190 nan 0.000 0.475 15 T N -2.960 111.290 114.554 -0.508 0.000 3.107 15 T HA 0.292 4.646 4.350 0.006 0.000 0.249 15 T C 1.590 176.131 174.700 -0.265 0.000 1.096 15 T CA 0.683 62.514 62.100 -0.448 0.000 1.012 15 T CB 0.195 68.510 68.868 -0.923 0.000 0.977 15 T HN 0.597 nan 8.240 nan 0.000 0.527 16 G N 0.381 109.033 108.800 -0.245 0.000 3.141 16 G HA2 0.533 4.496 3.960 0.006 0.000 0.218 16 G HA3 0.533 4.496 3.960 0.006 0.000 0.218 16 G C 0.559 175.411 174.900 -0.080 0.000 1.170 16 G CA -0.082 44.925 45.100 -0.155 0.000 0.769 16 G HN 0.728 nan 8.290 nan 0.000 0.546 17 G N -0.543 108.222 108.800 -0.059 0.000 2.932 17 G HA2 0.387 4.350 3.960 0.006 0.000 0.283 17 G HA3 0.387 4.350 3.960 0.006 0.000 0.283 17 G C 0.101 175.004 174.900 0.006 0.000 1.336 17 G CA -0.045 45.042 45.100 -0.022 0.000 1.056 17 G HN -0.018 nan 8.290 nan 0.000 0.522 18 D N -0.816 119.593 120.400 0.016 0.000 2.178 18 D HA -0.078 4.566 4.640 0.006 0.000 0.202 18 D C 1.132 177.460 176.300 0.046 0.000 0.974 18 D CA 0.733 54.750 54.000 0.029 0.000 0.841 18 D CB 0.104 40.919 40.800 0.026 0.000 0.953 18 D HN 0.295 nan 8.370 nan 0.000 0.478 19 K N 0.310 120.740 120.400 0.050 0.000 2.416 19 K HA 0.137 4.461 4.320 0.006 0.000 0.283 19 K C -0.731 175.926 176.600 0.095 0.000 1.037 19 K CA -0.435 55.897 56.287 0.075 0.000 0.995 19 K CB 0.851 33.398 32.500 0.080 0.000 0.938 19 K HN -0.168 nan 8.250 nan 0.000 0.475 20 V N 5.411 125.396 119.914 0.118 0.000 2.637 20 V HA 0.105 4.229 4.120 0.006 0.000 0.296 20 V C 0.099 176.297 176.094 0.173 0.000 1.046 20 V CA -0.320 62.069 62.300 0.147 0.000 1.066 20 V CB 0.934 32.857 31.823 0.168 0.000 0.968 20 V HN 0.626 nan 8.190 nan 0.000 0.483 21 V N 3.426 123.457 119.914 0.195 0.000 2.914 21 V HA 0.864 4.987 4.120 0.006 0.000 0.314 21 V C -0.716 175.469 176.094 0.152 0.000 1.084 21 V CA -0.821 61.604 62.300 0.208 0.000 0.963 21 V CB 1.986 33.946 31.823 0.228 0.000 1.025 21 V HN 0.617 nan 8.190 nan 0.000 0.432 22 V N 5.132 125.039 119.914 -0.012 0.000 2.540 22 V HA 0.666 4.790 4.120 0.006 0.000 0.302 22 V C -0.648 175.497 176.094 0.084 0.000 1.035 22 V CA -0.530 61.610 62.300 -0.266 0.000 0.873 22 V CB 1.519 32.842 31.823 -0.833 0.000 0.992 22 V HN 0.875 nan 8.190 nan 0.000 0.428 23 I N 5.441 126.073 120.570 0.103 0.000 2.406 23 I HA 0.418 4.591 4.170 0.006 0.000 0.290 23 I C -0.883 175.105 176.117 -0.214 0.000 0.999 23 I CA -0.589 60.722 61.300 0.019 0.000 1.124 23 I CB 1.892 39.852 38.000 -0.068 0.000 1.289 23 I HN 0.545 nan 8.210 nan 0.000 0.441 24 D N 6.851 126.986 120.400 -0.441 0.000 2.380 24 D HA 0.231 4.874 4.640 0.006 0.000 0.230 24 D C -0.950 175.064 176.300 -0.476 0.000 1.154 24 D CA -0.135 53.426 54.000 -0.730 0.000 0.859 24 D CB 0.380 40.568 40.800 -1.020 0.000 1.045 24 D HN 0.099 nan 8.370 nan 0.000 0.495 25 F N 5.403 125.169 119.950 -0.307 0.000 2.413 25 F HA 0.333 4.864 4.527 0.007 0.000 0.359 25 F C 0.397 176.097 175.800 -0.167 0.000 1.122 25 F CA -0.535 57.364 58.000 -0.168 0.000 1.160 25 F CB 0.436 39.331 39.000 -0.176 0.000 1.146 25 F HN 0.293 nan 8.300 nan 0.000 0.514 26 W N 2.524 123.697 121.300 -0.211 0.000 3.040 26 W HA 0.912 5.573 4.660 0.003 0.000 0.344 26 W C -1.878 174.447 176.519 -0.323 0.000 1.201 26 W CA -1.842 55.332 57.345 -0.286 0.000 1.119 26 W CB 1.340 30.635 29.460 -0.275 0.000 1.478 26 W HN 0.615 nan 8.180 nan 0.000 0.586 27 A N 0.539 122.960 122.820 -0.666 0.000 2.594 27 A HA 0.519 4.843 4.320 0.006 0.000 0.295 27 A C 0.544 177.691 177.584 -0.729 0.000 1.071 27 A CA 0.121 51.482 52.037 -1.126 0.000 0.685 27 A CB 1.038 19.102 19.000 -1.561 0.000 1.285 27 A HN 0.848 nan 8.150 nan 0.000 0.405 28 T N -1.640 112.556 114.554 -0.595 0.000 2.881 28 T HA -0.129 4.225 4.350 0.006 0.000 0.270 28 T C 1.290 175.972 174.700 -0.030 0.000 1.068 28 T CA 1.889 63.943 62.100 -0.077 0.000 1.131 28 T CB -0.426 68.460 68.868 0.030 0.000 0.871 28 T HN 0.962 nan 8.240 nan 0.000 0.479 29 W N 0.524 121.838 121.300 0.022 0.000 3.139 29 W HA 0.414 5.077 4.660 0.005 0.000 0.260 29 W C 0.601 177.144 176.519 0.040 0.000 1.312 29 W CA -1.151 56.209 57.345 0.026 0.000 1.606 29 W CB -1.123 28.335 29.460 -0.004 0.000 1.118 29 W HN 0.231 nan 8.180 nan 0.000 0.675 30 C N 4.131 123.259 119.300 -0.287 0.000 2.416 30 C HA 0.530 4.994 4.460 0.006 0.000 0.355 30 C C 2.167 177.158 174.990 0.003 0.000 1.211 30 C CA 0.584 59.492 59.018 -0.183 0.000 1.699 30 C CB -0.333 27.072 27.740 -0.559 0.000 2.310 30 C HN 0.483 nan 8.230 nan 0.000 0.539 31 G N 6.884 115.740 108.800 0.093 0.000 2.480 31 G HA2 -0.122 3.842 3.960 0.006 0.000 0.216 31 G HA3 -0.122 3.842 3.960 0.006 0.000 0.216 31 G C -0.654 174.283 174.900 0.062 0.000 1.200 31 G CA 1.120 46.269 45.100 0.082 0.000 0.782 31 G HN 0.622 nan 8.290 nan 0.000 0.554 32 P HA -0.059 nan 4.420 nan 0.000 0.217 32 P C 1.846 179.181 177.300 0.058 0.000 1.148 32 P CA 1.194 64.332 63.100 0.063 0.000 0.828 32 P CB -0.151 31.589 31.700 0.066 0.000 0.783 33 C N -0.455 118.860 119.300 0.025 0.000 2.446 33 C HA -0.078 4.385 4.460 0.006 0.000 0.277 33 C C 2.606 177.620 174.990 0.040 0.000 1.275 33 C CA 0.575 59.609 59.018 0.027 0.000 1.727 33 C CB -1.484 26.275 27.740 0.032 0.000 2.010 33 C HN 0.284 nan 8.230 nan 0.000 0.486 34 K N 0.513 120.937 120.400 0.041 0.000 2.103 34 K HA -0.154 4.169 4.320 0.006 0.000 0.207 34 K C 2.046 178.668 176.600 0.036 0.000 1.048 34 K CA 1.453 57.759 56.287 0.032 0.000 0.930 34 K CB -0.113 32.414 32.500 0.045 0.000 0.716 34 K HN 0.278 nan 8.250 nan 0.000 0.444 35 M N 0.201 119.832 119.600 0.053 0.000 2.156 35 M HA -0.083 4.400 4.480 0.006 0.000 0.264 35 M C 2.200 178.545 176.300 0.075 0.000 1.067 35 M CA 1.126 56.461 55.300 0.058 0.000 1.131 35 M CB -0.671 31.966 32.600 0.063 0.000 1.368 35 M HN 0.207 nan 8.290 nan 0.000 0.416 36 I N 0.362 120.997 120.570 0.107 0.000 3.228 36 I HA 0.107 4.281 4.170 0.006 0.000 0.279 36 I C 2.174 178.400 176.117 0.182 0.000 1.221 36 I CA 0.525 61.920 61.300 0.160 0.000 1.458 36 I CB -0.659 37.498 38.000 0.262 0.000 1.105 36 I HN 0.225 nan 8.210 nan 0.000 0.445 37 G N 1.816 110.691 108.800 0.124 0.000 2.574 37 G HA2 -0.248 3.715 3.960 0.006 0.000 0.220 37 G HA3 -0.248 3.715 3.960 0.006 0.000 0.220 37 G C -0.457 174.517 174.900 0.123 0.000 1.173 37 G CA 1.200 46.354 45.100 0.090 0.000 0.772 37 G HN 0.300 nan 8.290 nan 0.000 0.585 38 P HA -0.037 nan 4.420 nan 0.000 0.216 38 P C 2.127 179.466 177.300 0.066 0.000 1.150 38 P CA 0.848 63.975 63.100 0.045 0.000 0.837 38 P CB -0.101 31.612 31.700 0.023 0.000 0.786 39 V N -0.863 119.107 119.914 0.093 0.000 2.287 39 V HA -0.255 3.868 4.120 0.006 0.000 0.248 39 V C 2.169 178.339 176.094 0.126 0.000 1.053 39 V CA 1.818 64.169 62.300 0.085 0.000 1.027 39 V CB -1.346 30.523 31.823 0.077 0.000 0.646 39 V HN 0.023 nan 8.190 nan 0.000 0.447 40 F N 1.221 121.193 119.950 0.036 0.000 2.095 40 F HA -0.206 4.324 4.527 0.004 0.000 0.298 40 F C 2.398 178.241 175.800 0.072 0.000 1.104 40 F CA 2.179 60.239 58.000 0.101 0.000 1.232 40 F CB -0.293 38.835 39.000 0.214 0.000 0.987 40 F HN 0.232 nan 8.300 nan 0.000 0.475 41 E N -0.153 120.089 120.200 0.070 0.000 2.085 41 E HA -0.221 4.132 4.350 0.006 0.000 0.194 41 E C 2.104 178.593 176.600 -0.185 0.000 0.994 41 E CA 1.288 57.625 56.400 -0.105 0.000 0.801 41 E CB -0.111 29.567 29.700 -0.036 0.000 0.743 41 E HN 0.223 nan 8.360 nan 0.000 0.453 42 K N 0.641 120.979 120.400 -0.103 0.000 2.097 42 K HA -0.075 4.248 4.320 0.006 0.000 0.205 42 K C 2.071 178.571 176.600 -0.167 0.000 1.050 42 K CA 0.872 57.092 56.287 -0.111 0.000 0.938 42 K CB -0.330 32.139 32.500 -0.052 0.000 0.718 42 K HN 0.240 nan 8.250 nan 0.000 0.442 43 I N 1.599 122.070 120.570 -0.166 0.000 2.394 43 I HA -0.251 3.922 4.170 0.006 0.000 0.251 43 I C 2.314 178.133 176.117 -0.496 0.000 1.136 43 I CA 1.290 62.484 61.300 -0.176 0.000 1.425 43 I CB -0.473 37.532 38.000 0.010 0.000 1.079 43 I HN 0.125 nan 8.210 nan 0.000 0.425 44 S N 0.144 115.301 115.700 -0.904 0.000 2.442 44 S HA -0.194 4.280 4.470 0.006 0.000 0.236 44 S C 1.467 175.649 174.600 -0.697 0.000 1.007 44 S CA 1.307 58.644 58.200 -1.439 0.000 0.965 44 S CB -0.373 62.038 63.200 -1.314 0.000 0.773 44 S HN 0.378 nan 8.310 nan 0.000 0.504 45 D N 2.035 122.187 120.400 -0.413 0.000 2.347 45 D HA 0.080 4.723 4.640 0.006 0.000 0.215 45 D C 1.213 177.404 176.300 -0.182 0.000 0.976 45 D CA 0.961 54.815 54.000 -0.243 0.000 0.884 45 D CB -0.112 40.593 40.800 -0.158 0.000 0.915 45 D HN 0.740 nan 8.370 nan 0.000 0.526 46 T N -2.184 112.254 114.554 -0.194 0.000 2.847 46 T HA 0.242 4.596 4.350 0.006 0.000 0.279 46 T C -1.852 172.791 174.700 -0.095 0.000 0.984 46 T CA -1.521 60.512 62.100 -0.112 0.000 0.988 46 T CB 1.654 70.476 68.868 -0.076 0.000 1.040 46 T HN -0.310 nan 8.240 nan 0.000 0.528 47 P HA -0.009 nan 4.420 nan 0.000 0.221 47 P C 1.528 178.830 177.300 0.003 0.000 1.145 47 P CA 1.190 64.274 63.100 -0.027 0.000 0.795 47 P CB -0.352 31.340 31.700 -0.013 0.000 0.775 48 A N -0.049 122.787 122.820 0.026 0.000 1.978 48 A HA -0.108 4.215 4.320 0.006 0.000 0.220 48 A C 2.407 180.091 177.584 0.166 0.000 1.170 48 A CA 1.936 54.043 52.037 0.117 0.000 0.636 48 A CB -1.782 17.328 19.000 0.183 0.000 0.810 48 A HN 0.307 nan 8.150 nan 0.000 0.448 49 G N -0.863 107.923 108.800 -0.024 0.000 2.509 49 G HA2 -0.113 3.851 3.960 0.006 0.000 0.218 49 G HA3 -0.113 3.851 3.960 0.006 0.000 0.218 49 G C 0.984 175.867 174.900 -0.027 0.000 1.124 49 G CA 1.022 46.027 45.100 -0.159 0.000 0.776 49 G HN 0.500 nan 8.290 nan 0.000 0.547 50 D N 0.493 120.892 120.400 -0.002 0.000 2.240 50 D HA 0.027 4.671 4.640 0.006 0.000 0.206 50 D C 2.323 178.658 176.300 0.058 0.000 0.963 50 D CA 0.650 54.658 54.000 0.013 0.000 0.863 50 D CB 0.087 40.885 40.800 -0.003 0.000 0.973 50 D HN 0.294 nan 8.370 nan 0.000 0.501 51 K N 0.211 120.663 120.400 0.086 0.000 2.137 51 K HA 0.094 4.418 4.320 0.006 0.000 0.202 51 K C 0.602 177.287 176.600 0.142 0.000 1.052 51 K CA 0.442 56.790 56.287 0.101 0.000 0.961 51 K CB 0.777 33.336 32.500 0.098 0.000 0.741 51 K HN -0.098 nan 8.250 nan 0.000 0.452 52 V N 1.164 121.201 119.914 0.205 0.000 2.513 52 V HA 0.366 4.489 4.120 0.006 0.000 0.299 52 V C 0.122 176.379 176.094 0.272 0.000 1.035 52 V CA -1.113 61.320 62.300 0.221 0.000 0.889 52 V CB 1.556 33.508 31.823 0.215 0.000 0.988 52 V HN 0.279 nan 8.190 nan 0.000 0.440 53 G N 3.105 112.038 108.800 0.223 0.000 2.370 53 G HA2 0.529 4.492 3.960 0.006 0.000 0.272 53 G HA3 0.529 4.492 3.960 0.006 0.000 0.272 53 G C -1.031 173.964 174.900 0.158 0.000 1.208 53 G CA -0.089 45.146 45.100 0.225 0.000 0.856 53 G HN 0.365 nan 8.290 nan 0.000 0.500 54 F N 1.502 121.285 119.950 -0.279 0.000 2.415 54 F HA 0.577 5.107 4.527 0.005 0.000 0.348 54 F C -0.197 175.375 175.800 -0.380 0.000 1.119 54 F CA -0.599 57.272 58.000 -0.215 0.000 1.069 54 F CB 1.546 40.295 39.000 -0.419 0.000 1.124 54 F HN 0.363 nan 8.300 nan 0.000 0.472 55 Y N 1.010 121.503 120.300 0.323 0.000 2.609 55 Y HA 0.613 5.166 4.550 0.005 0.000 0.342 55 Y C -0.544 175.460 175.900 0.174 0.000 1.058 55 Y CA -1.381 56.839 58.100 0.200 0.000 1.055 55 Y CB 2.231 40.737 38.460 0.076 0.000 1.292 55 Y HN 0.298 nan 8.280 nan 0.000 0.476 56 K N 1.086 121.629 120.400 0.238 0.000 2.422 56 K HA 0.770 5.093 4.320 0.006 0.000 0.251 56 K C -1.803 174.852 176.600 0.092 0.000 0.933 56 K CA -1.004 55.341 56.287 0.096 0.000 0.798 56 K CB 2.984 35.516 32.500 0.052 0.000 1.238 56 K HN 0.318 nan 8.250 nan 0.000 0.428 57 V N 1.940 121.837 119.914 -0.029 0.000 2.483 57 V HA 0.098 4.222 4.120 0.006 0.000 0.297 57 V C -0.873 175.128 176.094 -0.155 0.000 1.027 57 V CA -0.816 61.407 62.300 -0.127 0.000 0.855 57 V CB 1.716 33.269 31.823 -0.451 0.000 0.995 57 V HN 0.724 nan 8.190 nan 0.000 0.424 58 D N 3.928 124.183 120.400 -0.242 0.000 2.336 58 D HA 0.117 4.761 4.640 0.006 0.000 0.249 58 D C 1.186 177.252 176.300 -0.391 0.000 1.213 58 D CA -0.126 53.437 54.000 -0.729 0.000 0.870 58 D CB 1.952 42.397 40.800 -0.592 0.000 1.076 58 D HN 0.411 nan 8.370 nan 0.000 0.483 59 V N 1.819 121.515 119.914 -0.363 0.000 2.594 59 V HA -0.157 3.966 4.120 0.006 0.000 0.253 59 V C 1.367 177.405 176.094 -0.094 0.000 1.069 59 V CA 1.355 63.576 62.300 -0.132 0.000 1.082 59 V CB -0.255 31.529 31.823 -0.065 0.000 0.680 59 V HN 0.350 nan 8.190 nan 0.000 0.469 60 D N 0.735 121.059 120.400 -0.126 0.000 2.178 60 D HA -0.111 4.533 4.640 0.006 0.000 0.202 60 D C 2.223 178.491 176.300 -0.053 0.000 0.974 60 D CA 1.768 55.746 54.000 -0.036 0.000 0.841 60 D CB -0.030 40.776 40.800 0.011 0.000 0.953 60 D HN 0.693 nan 8.370 nan 0.000 0.478 61 E N -0.034 120.110 120.200 -0.093 0.000 2.318 61 E HA -0.004 4.349 4.350 0.006 0.000 0.193 61 E C 0.345 176.922 176.600 -0.038 0.000 0.998 61 E CA 0.403 56.769 56.400 -0.057 0.000 0.859 61 E CB 0.364 30.028 29.700 -0.061 0.000 0.812 61 E HN 0.100 nan 8.360 nan 0.000 0.492 62 Q N 0.275 120.047 119.800 -0.047 0.000 2.851 62 Q HA 0.271 4.614 4.340 0.006 0.000 0.331 62 Q C 0.241 176.227 176.000 -0.023 0.000 0.979 62 Q CA -0.077 55.711 55.803 -0.025 0.000 0.955 62 Q CB 1.425 30.145 28.738 -0.030 0.000 1.298 62 Q HN -0.002 nan 8.270 nan 0.000 0.432 63 S N 0.514 116.198 115.700 -0.025 0.000 2.383 63 S HA -0.203 4.271 4.470 0.006 0.000 0.227 63 S C 1.683 176.258 174.600 -0.040 0.000 1.026 63 S CA 1.156 59.337 58.200 -0.032 0.000 0.981 63 S CB 0.209 63.390 63.200 -0.032 0.000 0.818 63 S HN 0.556 nan 8.310 nan 0.000 0.472 64 Q N 0.729 120.503 119.800 -0.043 0.000 2.050 64 Q HA -0.106 4.238 4.340 0.006 0.000 0.202 64 Q C 2.066 178.060 176.000 -0.009 0.000 0.980 64 Q CA 1.403 57.162 55.803 -0.073 0.000 0.840 64 Q CB -0.244 28.396 28.738 -0.163 0.000 0.898 64 Q HN 0.531 nan 8.270 nan 0.000 0.424 65 I N 0.532 121.111 120.570 0.014 0.000 2.142 65 I HA -0.284 3.889 4.170 0.006 0.000 0.240 65 I C 2.480 178.503 176.117 -0.156 0.000 1.078 65 I CA 1.087 62.287 61.300 -0.166 0.000 1.343 65 I CB -0.518 37.264 38.000 -0.364 0.000 1.046 65 I HN 0.260 nan 8.210 nan 0.000 0.405 66 A N 0.096 122.868 122.820 -0.080 0.000 1.940 66 A HA -0.297 4.027 4.320 0.006 0.000 0.219 66 A C 2.245 179.751 177.584 -0.129 0.000 1.176 66 A CA 2.113 54.075 52.037 -0.124 0.000 0.631 66 A CB -0.633 18.330 19.000 -0.061 0.000 0.814 66 A HN 0.468 nan 8.150 nan 0.000 0.446 67 Q N -0.132 119.623 119.800 -0.076 0.000 2.083 67 Q HA -0.154 4.189 4.340 0.006 0.000 0.198 67 Q C 1.982 177.961 176.000 -0.034 0.000 0.969 67 Q CA 2.027 57.796 55.803 -0.055 0.000 0.838 67 Q CB -0.287 28.423 28.738 -0.046 0.000 0.900 67 Q HN 0.759 nan 8.270 nan 0.000 0.436 68 E N -1.053 119.145 120.200 -0.004 0.000 2.077 68 E HA -0.157 4.196 4.350 0.006 0.000 0.193 68 E C 1.669 178.310 176.600 0.068 0.000 0.989 68 E CA 1.510 57.953 56.400 0.071 0.000 0.800 68 E CB 0.071 29.895 29.700 0.207 0.000 0.746 68 E HN 0.295 nan 8.360 nan 0.000 0.452 69 V N 0.025 119.939 119.914 0.000 0.000 2.667 69 V HA 0.006 4.129 4.120 0.006 0.000 0.252 69 V C 1.440 177.483 176.094 -0.085 0.000 1.065 69 V CA 1.095 63.393 62.300 -0.003 0.000 1.083 69 V CB -0.310 31.436 31.823 -0.128 0.000 0.692 69 V HN 0.596 nan 8.190 nan 0.000 0.468 70 G N 1.011 109.741 108.800 -0.116 0.000 2.248 70 G HA2 -0.188 3.775 3.960 0.006 0.000 0.252 70 G HA3 -0.188 3.775 3.960 0.006 0.000 0.252 70 G C -0.134 174.679 174.900 -0.144 0.000 1.085 70 G CA -0.341 44.700 45.100 -0.100 0.000 0.845 70 G HN 0.280 nan 8.290 nan 0.000 0.494 71 I N 0.010 120.447 120.570 -0.222 0.000 2.662 71 I HA 0.101 4.275 4.170 0.006 0.000 0.285 71 I C 1.565 177.614 176.117 -0.113 0.000 1.161 71 I CA 0.667 61.826 61.300 -0.234 0.000 1.415 71 I CB 0.555 38.366 38.000 -0.315 0.000 1.385 71 I HN 0.363 nan 8.210 nan 0.000 0.552 72 R N 3.893 124.345 120.500 -0.080 0.000 2.476 72 R HA 0.547 4.890 4.340 0.006 0.000 0.276 72 R C -0.021 176.275 176.300 -0.007 0.000 0.941 72 R CA -0.030 56.049 56.100 -0.034 0.000 1.088 72 R CB 0.816 31.100 30.300 -0.026 0.000 1.216 72 R HN 0.746 nan 8.270 nan 0.000 0.533 73 A N 0.591 123.403 122.820 -0.013 0.000 2.597 73 A HA 0.660 4.984 4.320 0.006 0.000 0.292 73 A C -1.592 175.986 177.584 -0.008 0.000 1.057 73 A CA -0.712 51.334 52.037 0.015 0.000 0.674 73 A CB 1.315 20.329 19.000 0.024 0.000 1.278 73 A HN 0.041 nan 8.150 nan 0.000 0.416 74 M N 1.907 121.508 119.600 0.002 0.000 2.446 74 M HA 0.461 4.944 4.480 0.006 0.000 0.294 74 M C -2.756 173.523 176.300 -0.035 0.000 1.158 74 M CA -1.729 53.538 55.300 -0.055 0.000 0.899 74 M CB 3.173 35.703 32.600 -0.116 0.000 1.687 74 M HN 0.540 nan 8.290 nan 0.000 0.455 75 P HA 0.220 nan 4.420 nan 0.000 0.275 75 P C -1.029 176.154 177.300 -0.195 0.000 1.228 75 P CA -0.133 62.856 63.100 -0.184 0.000 0.786 75 P CB 0.823 32.368 31.700 -0.259 0.000 0.927 76 T N 2.703 117.101 114.554 -0.260 0.000 2.841 76 T HA 0.532 4.885 4.350 0.006 0.000 0.283 76 T C -0.640 173.880 174.700 -0.300 0.000 1.000 76 T CA -0.071 61.936 62.100 -0.155 0.000 0.977 76 T CB 0.357 69.181 68.868 -0.072 0.000 0.979 76 T HN 0.101 nan 8.240 nan 0.000 0.446 77 F N 2.059 122.058 119.950 0.081 0.000 2.411 77 F HA 0.609 5.139 4.527 0.005 0.000 0.352 77 F C -0.017 175.812 175.800 0.049 0.000 1.123 77 F CA -0.923 57.083 58.000 0.009 0.000 1.044 77 F CB 1.311 40.276 39.000 -0.058 0.000 1.135 77 F HN 0.155 nan 8.300 nan 0.000 0.461 78 V N 4.097 124.128 119.914 0.195 0.000 2.540 78 V HA 0.437 4.560 4.120 0.006 0.000 0.302 78 V C -0.618 175.395 176.094 -0.135 0.000 1.035 78 V CA -1.037 61.309 62.300 0.078 0.000 0.873 78 V CB 1.694 33.589 31.823 0.120 0.000 0.992 78 V HN 0.426 nan 8.190 nan 0.000 0.428 79 F N 4.036 123.837 119.950 -0.249 0.000 2.421 79 F HA 0.779 5.310 4.527 0.007 0.000 0.337 79 F C -0.277 175.224 175.800 -0.498 0.000 1.105 79 F CA -0.529 57.327 58.000 -0.241 0.000 1.049 79 F CB 1.384 40.157 39.000 -0.379 0.000 1.139 79 F HN 0.283 nan 8.300 nan 0.000 0.479 80 F N 1.487 121.499 119.950 0.103 0.000 2.588 80 F HA 0.637 5.168 4.527 0.006 0.000 0.314 80 F C -0.429 175.376 175.800 0.009 0.000 1.069 80 F CA -1.156 56.866 58.000 0.037 0.000 0.931 80 F CB 2.394 41.389 39.000 -0.009 0.000 1.260 80 F HN 0.230 nan 8.300 nan 0.000 0.465 81 K N 1.397 121.906 120.400 0.182 0.000 2.561 81 K HA 0.283 4.606 4.320 0.006 0.000 0.254 81 K C -0.908 175.733 176.600 0.069 0.000 0.942 81 K CA -0.575 55.772 56.287 0.099 0.000 0.818 81 K CB 1.148 33.690 32.500 0.070 0.000 1.306 81 K HN 0.702 nan 8.250 nan 0.000 0.435 82 N N 2.178 120.898 118.700 0.035 0.000 2.727 82 N HA -0.208 4.536 4.740 0.006 0.000 0.249 82 N C 0.397 175.913 175.510 0.010 0.000 1.048 82 N CA 1.684 54.743 53.050 0.014 0.000 0.714 82 N CB -1.151 37.348 38.487 0.020 0.000 0.959 82 N HN 1.108 nan 8.380 nan 0.000 0.544 83 G N -1.486 107.310 108.800 -0.007 0.000 2.148 83 G HA2 -0.318 3.645 3.960 0.006 0.000 0.254 83 G HA3 -0.318 3.645 3.960 0.006 0.000 0.254 83 G C -0.212 174.729 174.900 0.069 0.000 0.981 83 G CA 0.669 45.755 45.100 -0.024 0.000 0.670 83 G HN 0.477 nan 8.290 nan 0.000 0.528 84 Q N -0.601 119.279 119.800 0.133 0.000 2.394 84 Q HA 0.453 4.797 4.340 0.006 0.000 0.273 84 Q C -0.170 175.932 176.000 0.171 0.000 1.089 84 Q CA -0.914 54.980 55.803 0.151 0.000 0.812 84 Q CB 1.933 30.715 28.738 0.073 0.000 1.353 84 Q HN 0.399 nan 8.270 nan 0.000 0.438 85 K N 2.479 122.923 120.400 0.075 0.000 2.383 85 K HA 0.170 4.493 4.320 0.006 0.000 0.286 85 K C 0.871 177.381 176.600 -0.149 0.000 1.051 85 K CA 0.155 56.298 56.287 -0.240 0.000 0.974 85 K CB 0.137 32.514 32.500 -0.205 0.000 0.968 85 K HN 0.728 nan 8.250 nan 0.000 0.475 86 I N -0.647 119.807 120.570 -0.192 0.000 4.187 86 I HA 0.391 4.564 4.170 0.006 0.000 0.326 86 I C -0.296 175.755 176.117 -0.109 0.000 1.302 86 I CA -0.293 60.938 61.300 -0.116 0.000 1.196 86 I CB 0.549 38.480 38.000 -0.114 0.000 1.095 86 I HN 0.433 nan 8.210 nan 0.000 0.411 87 D N 0.059 120.395 120.400 -0.106 0.000 2.683 87 D HA 0.452 5.095 4.640 0.006 0.000 0.246 87 D C -1.426 174.951 176.300 0.128 0.000 1.238 87 D CA 0.069 54.068 54.000 -0.002 0.000 0.759 87 D CB 2.570 43.323 40.800 -0.077 0.000 1.349 87 D HN 0.010 nan 8.370 nan 0.000 0.426 88 T N 0.406 115.052 114.554 0.154 0.000 2.952 88 T HA 0.563 4.916 4.350 0.006 0.000 0.305 88 T C -1.112 173.720 174.700 0.221 0.000 1.064 88 T CA -0.487 61.724 62.100 0.185 0.000 1.008 88 T CB 1.659 70.570 68.868 0.071 0.000 1.078 88 T HN 0.137 nan 8.240 nan 0.000 0.459 89 V N 3.164 123.258 119.914 0.300 0.000 2.443 89 V HA 0.458 4.582 4.120 0.006 0.000 0.293 89 V C -0.241 176.031 176.094 0.296 0.000 1.021 89 V CA -0.772 61.700 62.300 0.286 0.000 0.848 89 V CB 1.818 33.839 31.823 0.331 0.000 0.998 89 V HN 0.745 nan 8.190 nan 0.000 0.424 90 V N 4.808 124.838 119.914 0.193 0.000 2.465 90 V HA 0.884 5.008 4.120 0.006 0.000 0.279 90 V C 0.867 177.065 176.094 0.173 0.000 1.045 90 V CA 0.858 63.249 62.300 0.152 0.000 0.938 90 V CB 0.806 32.682 31.823 0.087 0.000 0.986 90 V HN 1.340 nan 8.190 nan 0.000 0.467 91 G N 4.153 113.055 108.800 0.170 0.000 2.760 91 G HA2 0.158 4.121 3.960 0.006 0.000 0.246 91 G HA3 0.158 4.121 3.960 0.006 0.000 0.246 91 G C 0.064 175.105 174.900 0.236 0.000 1.359 91 G CA -0.276 44.920 45.100 0.160 0.000 0.861 91 G HN 1.716 nan 8.290 nan 0.000 0.541 92 A N 0.342 123.265 122.820 0.171 0.000 3.037 92 A HA 0.529 4.852 4.320 0.006 0.000 0.272 92 A C 0.310 177.967 177.584 0.121 0.000 1.723 92 A CA 0.833 52.970 52.037 0.166 0.000 1.413 92 A CB -0.125 18.949 19.000 0.123 0.000 1.112 92 A HN 0.787 nan 8.150 nan 0.000 0.606 93 D N 2.988 123.461 120.400 0.121 0.000 2.432 93 D HA 0.259 4.903 4.640 0.006 0.000 0.265 93 D C -1.787 174.539 176.300 0.043 0.000 1.160 93 D CA -1.815 52.232 54.000 0.077 0.000 0.911 93 D CB 1.500 42.351 40.800 0.085 0.000 1.052 93 D HN 0.191 nan 8.370 nan 0.000 0.508 94 P HA -0.163 nan 4.420 nan 0.000 0.217 94 P C 1.426 178.733 177.300 0.012 0.000 1.150 94 P CA 0.956 64.065 63.100 0.014 0.000 0.832 94 P CB 0.199 31.915 31.700 0.025 0.000 0.787 95 S N 0.346 116.058 115.700 0.020 0.000 2.355 95 S HA -0.129 4.344 4.470 0.006 0.000 0.222 95 S C 2.021 176.632 174.600 0.019 0.000 1.031 95 S CA 0.998 59.209 58.200 0.017 0.000 0.993 95 S CB -1.003 62.207 63.200 0.017 0.000 0.859 95 S HN 0.127 nan 8.310 nan 0.000 0.453 96 K N 0.507 120.924 120.400 0.027 0.000 2.097 96 K HA 0.077 4.400 4.320 0.006 0.000 0.205 96 K C 2.147 178.773 176.600 0.043 0.000 1.050 96 K CA 1.081 57.389 56.287 0.035 0.000 0.938 96 K CB -0.447 32.085 32.500 0.053 0.000 0.718 96 K HN 0.310 nan 8.250 nan 0.000 0.442 97 L N 1.738 122.971 121.223 0.018 0.000 2.017 97 L HA -0.225 4.119 4.340 0.006 0.000 0.208 97 L C 2.436 179.340 176.870 0.057 0.000 1.073 97 L CA 1.859 56.692 54.840 -0.011 0.000 0.745 97 L CB -0.591 41.337 42.059 -0.219 0.000 0.894 97 L HN 0.088 nan 8.230 nan 0.000 0.432 98 Q N -0.197 119.624 119.800 0.035 0.000 2.084 98 Q HA -0.119 4.225 4.340 0.006 0.000 0.202 98 Q C 2.158 178.182 176.000 0.040 0.000 0.978 98 Q CA 2.169 58.002 55.803 0.051 0.000 0.844 98 Q CB -0.543 28.214 28.738 0.030 0.000 0.898 98 Q HN 0.591 nan 8.270 nan 0.000 0.426 99 A N 0.340 123.169 122.820 0.016 0.000 1.908 99 A HA -0.090 4.233 4.320 0.006 0.000 0.218 99 A C 2.301 179.851 177.584 -0.057 0.000 1.181 99 A CA 2.070 54.096 52.037 -0.018 0.000 0.627 99 A CB -1.230 17.756 19.000 -0.023 0.000 0.818 99 A HN 0.537 nan 8.150 nan 0.000 0.445 100 A N -0.203 122.597 122.820 -0.033 0.000 1.898 100 A HA -0.053 4.271 4.320 0.006 0.000 0.216 100 A C 2.121 179.634 177.584 -0.118 0.000 1.181 100 A CA 1.470 53.419 52.037 -0.146 0.000 0.620 100 A CB -0.586 18.370 19.000 -0.073 0.000 0.819 100 A HN 0.496 nan 8.150 nan 0.000 0.442 101 I N -0.445 120.213 120.570 0.148 0.000 2.226 101 I HA -0.226 3.947 4.170 0.006 0.000 0.245 101 I C 2.561 178.744 176.117 0.110 0.000 1.100 101 I CA 1.726 63.179 61.300 0.255 0.000 1.374 101 I CB -0.565 37.613 38.000 0.297 0.000 1.057 101 I HN 0.250 nan 8.210 nan 0.000 0.413 102 T N -0.190 114.384 114.554 0.034 0.000 2.746 102 T HA -0.269 4.084 4.350 0.006 0.000 0.267 102 T C 1.774 176.429 174.700 -0.075 0.000 1.039 102 T CA 1.666 63.763 62.100 -0.005 0.000 1.142 102 T CB -0.254 68.605 68.868 -0.016 0.000 0.866 102 T HN 0.300 nan 8.240 nan 0.000 0.444 103 Q N 0.910 120.595 119.800 -0.192 0.000 2.030 103 Q HA -0.187 4.156 4.340 0.006 0.000 0.204 103 Q C 1.823 177.610 176.000 -0.355 0.000 0.986 103 Q CA 1.776 57.369 55.803 -0.351 0.000 0.843 103 Q CB -0.398 27.971 28.738 -0.616 0.000 0.904 103 Q HN 0.608 nan 8.270 nan 0.000 0.420 104 H N -0.824 118.177 119.070 -0.116 0.000 2.547 104 H HA 0.194 4.754 4.556 0.006 0.000 0.266 104 H C 1.137 176.483 175.328 0.030 0.000 0.988 104 H CA 1.048 57.055 56.048 -0.068 0.000 1.147 104 H CB 0.294 29.968 29.762 -0.146 0.000 1.365 104 H HN 0.451 nan 8.280 nan 0.000 0.589 105 S N -0.755 115.013 115.700 0.113 0.000 2.578 105 S HA 0.456 4.930 4.470 0.006 0.000 0.231 105 S C 1.113 175.751 174.600 0.063 0.000 0.994 105 S CA -0.190 58.080 58.200 0.115 0.000 0.956 105 S CB 0.445 63.731 63.200 0.142 0.000 0.870 105 S HN 0.321 nan 8.310 nan 0.000 0.494 106 A N 0.000 122.837 122.820 0.028 0.000 2.254 106 A HA 0.000 4.323 4.320 0.006 0.000 0.244 106 A CA 0.000 52.044 52.037 0.011 0.000 0.836 106 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486