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 3k8a_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMGFTNLV SLAALIEKAF PIRYTPAGIP VLDIILKHES WQEENGQQCL DATA SEQUENCE VQLEIPARIL GRQAEEWQYR QGDCATVEGF LAQKSRRSLM PMLRIQNIKE DATA SEQUENCE YKG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 4.048 3.960 0.146 0.000 0.244 -2 G C 0.000 174.810 174.900 -0.150 0.000 0.946 -2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 -1 S N 1.615 117.196 115.700 -0.197 0.000 2.574 -1 S HA 0.212 4.770 4.470 0.146 0.000 0.331 -1 S C 0.162 174.635 174.600 -0.212 0.000 0.901 -1 S CA 0.015 58.060 58.200 -0.259 0.000 0.834 -1 S CB -0.433 62.660 63.200 -0.178 0.000 1.102 -1 S HN 1.488 nan 8.310 nan 0.000 0.473 0 H N 4.177 123.193 119.070 -0.090 0.000 2.553 0 H HA 0.300 4.944 4.556 0.147 0.000 0.265 0 H C 1.359 176.619 175.328 -0.113 0.000 0.964 0 H CA -0.193 55.797 56.048 -0.097 0.000 1.156 0 H CB -0.181 29.541 29.762 -0.066 0.000 1.411 0 H HN 0.784 nan 8.280 nan 0.000 0.558 1 M N 1.823 121.499 119.600 0.127 0.000 2.224 1 M HA 0.114 4.682 4.480 0.146 0.000 0.297 1 M C 0.469 176.710 176.300 -0.097 0.000 1.047 1 M CA 1.041 56.359 55.300 0.030 0.000 1.125 1 M CB 0.439 33.027 32.600 -0.021 0.000 1.413 1 M HN 0.151 nan 8.290 nan 0.000 0.431 2 G N 1.072 109.811 108.800 -0.101 0.000 2.486 2 G HA2 0.420 4.468 3.960 0.146 0.000 0.272 2 G HA3 0.420 4.468 3.960 0.146 0.000 0.272 2 G C -0.960 173.797 174.900 -0.238 0.000 1.426 2 G CA -0.980 44.031 45.100 -0.149 0.000 1.058 2 G HN 0.699 nan 8.290 nan 0.000 0.531 3 F N -0.194 119.732 119.950 -0.039 0.000 2.399 3 F HA 0.285 4.899 4.527 0.145 0.000 0.342 3 F C 1.262 177.041 175.800 -0.034 0.000 1.106 3 F CA -0.247 57.734 58.000 -0.031 0.000 1.196 3 F CB 1.148 40.129 39.000 -0.031 0.000 1.163 3 F HN 0.118 nan 8.300 nan 0.000 0.547 4 T N 2.796 117.434 114.554 0.139 0.000 2.784 4 T HA -0.001 4.437 4.350 0.146 0.000 0.291 4 T C 0.013 174.758 174.700 0.075 0.000 0.942 4 T CA -0.181 61.963 62.100 0.073 0.000 1.161 4 T CB -0.254 68.648 68.868 0.057 0.000 0.885 4 T HN 0.388 nan 8.240 nan 0.000 0.534 5 N N 4.179 122.916 118.700 0.060 0.000 2.716 5 N HA 0.287 5.115 4.740 0.146 0.000 0.253 5 N C -1.504 174.082 175.510 0.126 0.000 1.170 5 N CA -0.374 52.728 53.050 0.086 0.000 0.807 5 N CB 0.416 38.944 38.487 0.069 0.000 1.183 5 N HN 0.539 nan 8.380 nan 0.000 0.524 6 L N 2.602 123.880 121.223 0.091 0.000 2.372 6 L HA 0.506 4.934 4.340 0.146 0.000 0.273 6 L C -0.677 176.222 176.870 0.049 0.000 0.989 6 L CA -0.797 54.091 54.840 0.079 0.000 0.841 6 L CB 1.931 44.023 42.059 0.054 0.000 1.225 6 L HN 0.033 nan 8.230 nan 0.000 0.414 7 V N 1.811 121.747 119.914 0.038 0.000 2.398 7 V HA 0.496 4.704 4.120 0.146 0.000 0.286 7 V C 0.072 176.154 176.094 -0.020 0.000 1.026 7 V CA -0.457 61.839 62.300 -0.006 0.000 0.868 7 V CB 1.583 33.387 31.823 -0.031 0.000 0.982 7 V HN 0.700 nan 8.190 nan 0.000 0.443 8 S N 5.061 120.747 115.700 -0.024 0.000 2.473 8 S HA 0.836 5.394 4.470 0.146 0.000 0.307 8 S C -0.850 173.720 174.600 -0.050 0.000 1.094 8 S CA -0.447 57.739 58.200 -0.025 0.000 1.070 8 S CB 1.477 64.678 63.200 0.001 0.000 1.019 8 S HN 0.582 nan 8.310 nan 0.000 0.480 9 L N 2.711 123.899 121.223 -0.058 0.000 2.493 9 L HA 0.749 5.177 4.340 0.146 0.000 0.265 9 L C -1.067 175.780 176.870 -0.039 0.000 0.954 9 L CA -0.306 54.472 54.840 -0.103 0.000 0.844 9 L CB 1.598 43.566 42.059 -0.151 0.000 1.302 9 L HN 0.701 nan 8.230 nan 0.000 0.405 10 A N 4.037 126.859 122.820 0.002 0.000 2.280 10 A HA 0.926 5.334 4.320 0.146 0.000 0.320 10 A C -0.294 177.321 177.584 0.052 0.000 1.366 10 A CA 0.350 52.391 52.037 0.008 0.000 0.938 10 A CB 0.214 19.147 19.000 -0.111 0.000 1.157 10 A HN 1.097 nan 8.150 nan 0.000 0.536 11 A N 2.314 125.139 122.820 0.009 0.000 2.483 11 A HA 0.832 5.240 4.320 0.146 0.000 0.286 11 A C -0.936 176.639 177.584 -0.016 0.000 1.207 11 A CA -0.639 51.413 52.037 0.026 0.000 0.764 11 A CB 0.755 19.785 19.000 0.051 0.000 1.341 11 A HN 0.726 nan 8.150 nan 0.000 0.428 12 L N 1.196 122.410 121.223 -0.015 0.000 2.292 12 L HA 0.313 4.741 4.340 0.146 0.000 0.284 12 L C -0.265 176.608 176.870 0.006 0.000 1.065 12 L CA -0.492 54.346 54.840 -0.003 0.000 0.806 12 L CB 1.140 43.189 42.059 -0.016 0.000 1.175 12 L HN 0.480 nan 8.230 nan 0.000 0.431 13 I N 3.717 124.305 120.570 0.031 0.000 2.593 13 I HA -0.076 4.181 4.170 0.146 0.000 0.304 13 I C 1.404 177.529 176.117 0.013 0.000 1.176 13 I CA 0.667 61.987 61.300 0.033 0.000 1.533 13 I CB -0.424 37.631 38.000 0.092 0.000 1.492 13 I HN 0.862 nan 8.210 nan 0.000 0.704 14 E N 4.701 124.896 120.200 -0.007 0.000 2.046 14 E HA -0.152 4.286 4.350 0.146 0.000 0.190 14 E C 0.553 177.121 176.600 -0.054 0.000 0.982 14 E CA 1.048 57.433 56.400 -0.025 0.000 0.800 14 E CB 0.485 30.169 29.700 -0.027 0.000 0.756 14 E HN 0.385 nan 8.360 nan 0.000 0.449 15 K N -0.304 120.050 120.400 -0.078 0.000 2.482 15 K HA 0.508 4.916 4.320 0.146 0.000 0.251 15 K C -1.857 174.649 176.600 -0.156 0.000 0.936 15 K CA -0.457 55.725 56.287 -0.175 0.000 0.791 15 K CB 2.105 34.426 32.500 -0.299 0.000 1.213 15 K HN 0.041 nan 8.250 nan 0.000 0.428 16 A N 4.810 127.532 122.820 -0.164 0.000 2.310 16 A HA 0.596 5.004 4.320 0.146 0.000 0.304 16 A C -1.038 176.476 177.584 -0.115 0.000 1.231 16 A CA -0.629 51.365 52.037 -0.071 0.000 0.799 16 A CB -0.161 18.835 19.000 -0.005 0.000 1.162 16 A HN 0.609 nan 8.150 nan 0.000 0.486 17 F N 2.382 122.319 119.950 -0.021 0.000 2.490 17 F HA 0.319 4.931 4.527 0.142 0.000 0.336 17 F C -1.486 174.294 175.800 -0.033 0.000 1.178 17 F CA -1.109 56.878 58.000 -0.022 0.000 1.301 17 F CB 0.110 39.093 39.000 -0.029 0.000 1.175 17 F HN 0.382 nan 8.300 nan 0.000 0.593 18 P HA -0.033 nan 4.420 nan 0.000 0.263 18 P C -0.113 177.206 177.300 0.031 0.000 1.175 18 P CA 0.062 63.211 63.100 0.081 0.000 0.761 18 P CB 0.359 32.112 31.700 0.089 0.000 0.794 19 I N 3.229 123.766 120.570 -0.055 0.000 2.710 19 I HA 0.010 4.268 4.170 0.146 0.000 0.286 19 I C 1.093 177.052 176.117 -0.262 0.000 1.181 19 I CA 0.115 61.308 61.300 -0.178 0.000 1.430 19 I CB 0.234 38.082 38.000 -0.254 0.000 1.367 19 I HN 0.409 nan 8.210 nan 0.000 0.577 20 R N 5.528 125.823 120.500 -0.341 0.000 3.006 20 R HA 0.613 5.041 4.340 0.146 0.000 0.235 20 R C -1.769 174.206 176.300 -0.542 0.000 1.362 20 R CA -0.888 55.043 56.100 -0.282 0.000 1.067 20 R CB 0.998 31.233 30.300 -0.110 0.000 1.396 20 R HN 0.472 nan 8.270 nan 0.000 0.504 21 Y N -0.583 119.717 120.300 0.001 0.000 2.479 21 Y HA 0.211 4.768 4.550 0.012 0.000 0.338 21 Y C 0.219 176.119 175.900 -0.001 0.000 1.055 21 Y CA -0.901 57.200 58.100 0.001 0.000 1.023 21 Y CB 2.375 40.838 38.460 0.005 0.000 1.287 21 Y HN 0.849 nan 8.280 nan 0.000 0.447 22 T N -0.907 113.732 114.554 0.141 0.000 2.734 22 T HA 0.123 4.561 4.350 0.146 0.000 0.314 22 T C -1.870 172.881 174.700 0.086 0.000 1.057 22 T CA -1.151 60.998 62.100 0.082 0.000 1.047 22 T CB 0.808 69.710 68.868 0.057 0.000 0.991 22 T HN 0.403 nan 8.240 nan 0.000 0.540 23 P HA 0.075 nan 4.420 nan 0.000 0.220 23 P C 1.334 178.653 177.300 0.031 0.000 1.148 23 P CA 1.148 64.271 63.100 0.038 0.000 0.803 23 P CB -0.312 31.402 31.700 0.024 0.000 0.782 24 A N -1.374 121.468 122.820 0.036 0.000 2.239 24 A HA 0.358 4.766 4.320 0.146 0.000 0.209 24 A C 1.830 179.434 177.584 0.033 0.000 1.171 24 A CA 1.344 53.398 52.037 0.028 0.000 0.768 24 A CB -1.117 17.899 19.000 0.028 0.000 0.790 24 A HN 0.290 nan 8.150 nan 0.000 0.478 25 G N -0.700 108.132 108.800 0.054 0.000 2.424 25 G HA2 -0.199 3.849 3.960 0.146 0.000 0.207 25 G HA3 -0.199 3.849 3.960 0.146 0.000 0.207 25 G C 0.298 175.300 174.900 0.169 0.000 1.061 25 G CA -0.256 44.879 45.100 0.058 0.000 0.657 25 G HN 0.537 nan 8.290 nan 0.000 0.508 26 I N 3.703 124.351 120.570 0.130 0.000 2.996 26 I HA 0.108 4.365 4.170 0.146 0.000 0.310 26 I C -1.954 174.261 176.117 0.164 0.000 1.225 26 I CA -0.599 60.777 61.300 0.127 0.000 1.442 26 I CB 0.225 38.268 38.000 0.071 0.000 1.334 26 I HN 0.063 nan 8.210 nan 0.000 0.550 27 P HA 0.240 nan 4.420 nan 0.000 0.282 27 P C -0.868 176.372 177.300 -0.101 0.000 1.262 27 P CA -0.168 62.906 63.100 -0.044 0.000 0.773 27 P CB 1.084 32.788 31.700 0.007 0.000 0.879 28 V N 5.082 124.881 119.914 -0.192 0.000 2.487 28 V HA 0.383 4.591 4.120 0.146 0.000 0.298 28 V C -0.305 175.703 176.094 -0.144 0.000 1.028 28 V CA -0.626 61.598 62.300 -0.127 0.000 0.860 28 V CB 1.725 33.490 31.823 -0.096 0.000 0.991 28 V HN 0.341 nan 8.190 nan 0.000 0.427 29 L N 4.543 125.713 121.223 -0.090 0.000 2.345 29 L HA 0.658 5.085 4.340 0.146 0.000 0.274 29 L C -0.508 176.354 176.870 -0.014 0.000 0.999 29 L CA 0.096 54.903 54.840 -0.055 0.000 0.849 29 L CB 1.238 43.273 42.059 -0.039 0.000 1.220 29 L HN 0.541 nan 8.230 nan 0.000 0.422 30 D N 5.424 125.841 120.400 0.028 0.000 2.255 30 D HA 0.542 5.269 4.640 0.146 0.000 0.249 30 D C -0.445 176.001 176.300 0.244 0.000 1.078 30 D CA 0.353 54.395 54.000 0.071 0.000 0.896 30 D CB 2.149 42.910 40.800 -0.064 0.000 1.194 30 D HN 0.444 nan 8.370 nan 0.000 0.429 31 I N 1.235 121.916 120.570 0.185 0.000 2.827 31 I HA 0.296 4.554 4.170 0.146 0.000 0.298 31 I C -0.701 175.493 176.117 0.128 0.000 1.235 31 I CA -0.655 60.734 61.300 0.147 0.000 1.021 31 I CB 2.531 40.558 38.000 0.045 0.000 1.259 31 I HN 0.121 nan 8.210 nan 0.000 0.427 32 I N 5.772 126.391 120.570 0.082 0.000 2.339 32 I HA 0.397 4.655 4.170 0.146 0.000 0.290 32 I C -0.729 175.394 176.117 0.009 0.000 0.994 32 I CA -0.598 60.731 61.300 0.049 0.000 1.191 32 I CB 1.090 39.117 38.000 0.044 0.000 1.343 32 I HN 0.201 nan 8.210 nan 0.000 0.458 33 L N 6.023 127.247 121.223 0.001 0.000 2.307 33 L HA 0.449 4.876 4.340 0.146 0.000 0.282 33 L C -0.212 176.659 176.870 0.002 0.000 1.051 33 L CA -0.631 54.204 54.840 -0.008 0.000 0.804 33 L CB 1.590 43.634 42.059 -0.025 0.000 1.197 33 L HN 0.495 nan 8.230 nan 0.000 0.431 34 K N 3.110 123.513 120.400 0.005 0.000 2.616 34 K HA 0.275 4.683 4.320 0.146 0.000 0.241 34 K C -0.940 175.670 176.600 0.017 0.000 0.961 34 K CA -0.458 55.832 56.287 0.005 0.000 0.942 34 K CB 0.515 33.005 32.500 -0.017 0.000 1.153 34 K HN 0.458 nan 8.250 nan 0.000 0.452 35 H N 3.941 122.968 119.070 -0.071 0.000 2.458 35 H HA 0.345 4.989 4.556 0.146 0.000 0.330 35 H C -1.126 174.142 175.328 -0.099 0.000 1.111 35 H CA -0.429 55.567 56.048 -0.087 0.000 1.245 35 H CB 1.435 31.147 29.762 -0.083 0.000 1.456 35 H HN 0.804 nan 8.280 nan 0.000 0.488 36 E N 3.223 122.968 120.200 -0.759 0.000 2.266 36 E HA 0.477 4.915 4.350 0.146 0.000 0.268 36 E C -1.301 174.817 176.600 -0.804 0.000 0.879 36 E CA -0.973 55.062 56.400 -0.608 0.000 0.762 36 E CB 2.473 31.968 29.700 -0.343 0.000 1.199 36 E HN 0.674 nan 8.360 nan 0.000 0.422 37 S N 0.795 116.192 115.700 -0.506 0.000 2.643 37 S HA 0.509 5.067 4.470 0.146 0.000 0.266 37 S C -1.897 172.544 174.600 -0.264 0.000 1.130 37 S CA -1.125 56.914 58.200 -0.269 0.000 0.817 37 S CB 0.337 63.507 63.200 -0.050 0.000 1.107 37 S HN 0.550 nan 8.310 nan 0.000 0.471 38 W N 1.651 122.952 121.300 0.001 0.000 2.296 38 W HA 0.547 5.295 4.660 0.147 0.000 0.316 38 W C 0.022 176.560 176.519 0.033 0.000 1.022 38 W CA -0.245 57.108 57.345 0.014 0.000 1.324 38 W CB 1.564 31.026 29.460 0.004 0.000 1.227 38 W HN 0.539 nan 8.180 nan 0.000 0.409 39 Q N 1.522 121.456 119.800 0.223 0.000 2.248 39 Q HA 0.296 4.724 4.340 0.146 0.000 0.263 39 Q C -0.561 175.530 176.000 0.151 0.000 1.007 39 Q CA -1.136 54.762 55.803 0.158 0.000 0.877 39 Q CB 2.162 30.960 28.738 0.099 0.000 1.315 39 Q HN 0.367 nan 8.270 nan 0.000 0.454 40 E N 1.240 121.505 120.200 0.109 0.000 2.283 40 E HA 0.178 4.615 4.350 0.146 0.000 0.278 40 E C -1.220 175.420 176.600 0.066 0.000 1.027 40 E CA 0.102 56.553 56.400 0.085 0.000 0.843 40 E CB 0.687 30.425 29.700 0.064 0.000 1.062 40 E HN 0.475 nan 8.360 nan 0.000 0.401 41 E N 4.147 124.384 120.200 0.061 0.000 2.367 41 E HA 0.161 4.599 4.350 0.146 0.000 0.292 41 E C -1.118 175.506 176.600 0.039 0.000 0.900 41 E CA -0.500 55.928 56.400 0.046 0.000 0.807 41 E CB 0.418 30.145 29.700 0.045 0.000 1.337 41 E HN 0.589 nan 8.360 nan 0.000 0.394 42 N N 3.235 121.953 118.700 0.031 0.000 2.714 42 N HA -0.223 4.605 4.740 0.146 0.000 0.253 42 N C 0.522 176.048 175.510 0.027 0.000 1.024 42 N CA 1.970 55.035 53.050 0.025 0.000 0.726 42 N CB -1.167 37.334 38.487 0.023 0.000 0.908 42 N HN 0.990 nan 8.380 nan 0.000 0.542 43 G N -1.521 107.296 108.800 0.027 0.000 2.196 43 G HA2 -0.335 3.713 3.960 0.146 0.000 0.268 43 G HA3 -0.335 3.713 3.960 0.146 0.000 0.268 43 G C -0.311 174.606 174.900 0.029 0.000 0.975 43 G CA 0.931 46.045 45.100 0.024 0.000 0.648 43 G HN 0.608 nan 8.290 nan 0.000 0.538 44 Q N 0.140 119.965 119.800 0.041 0.000 2.309 44 Q HA 0.487 4.915 4.340 0.146 0.000 0.264 44 Q C 0.009 176.059 176.000 0.083 0.000 1.008 44 Q CA -0.667 55.168 55.803 0.053 0.000 0.853 44 Q CB 1.330 30.103 28.738 0.058 0.000 1.314 44 Q HN 0.430 nan 8.270 nan 0.000 0.448 45 Q N 0.649 120.504 119.800 0.091 0.000 2.352 45 Q HA 0.276 4.704 4.340 0.146 0.000 0.260 45 Q C -0.751 175.449 176.000 0.334 0.000 0.976 45 Q CA 0.253 56.156 55.803 0.167 0.000 0.881 45 Q CB 1.165 29.923 28.738 0.034 0.000 1.235 45 Q HN 0.618 nan 8.270 nan 0.000 0.419 46 C N 3.029 122.603 119.300 0.456 0.000 2.481 46 C HA 0.326 4.874 4.460 0.146 0.000 0.324 46 C C -0.567 174.446 174.990 0.040 0.000 1.170 46 C CA -0.938 58.260 59.018 0.300 0.000 1.361 46 C CB 1.106 28.921 27.740 0.125 0.000 1.977 46 C HN 0.727 nan 8.230 nan 0.000 0.459 47 L N 5.463 126.402 121.223 -0.472 0.000 2.313 47 L HA 0.663 5.090 4.340 0.146 0.000 0.282 47 L C -0.511 176.078 176.870 -0.467 0.000 1.092 47 L CA 0.541 54.742 54.840 -1.066 0.000 0.831 47 L CB 0.709 41.962 42.059 -1.343 0.000 1.159 47 L HN 0.486 nan 8.230 nan 0.000 0.442 48 V N 5.608 125.297 119.914 -0.374 0.000 2.448 48 V HA 0.525 4.733 4.120 0.146 0.000 0.295 48 V C -0.426 175.584 176.094 -0.139 0.000 1.025 48 V CA -0.672 61.531 62.300 -0.163 0.000 0.859 48 V CB 1.594 33.397 31.823 -0.034 0.000 0.988 48 V HN 0.724 nan 8.190 nan 0.000 0.431 49 Q N 4.354 124.096 119.800 -0.097 0.000 2.337 49 Q HA 0.745 5.173 4.340 0.146 0.000 0.266 49 Q C -1.300 174.692 176.000 -0.012 0.000 1.023 49 Q CA -0.754 55.005 55.803 -0.073 0.000 0.829 49 Q CB 3.107 31.788 28.738 -0.096 0.000 1.306 49 Q HN 0.610 nan 8.270 nan 0.000 0.449 50 L N 0.811 122.048 121.223 0.022 0.000 2.543 50 L HA 0.408 4.836 4.340 0.146 0.000 0.265 50 L C -1.452 175.430 176.870 0.021 0.000 0.945 50 L CA -0.030 54.826 54.840 0.026 0.000 0.869 50 L CB 2.248 44.333 42.059 0.043 0.000 1.294 50 L HN 0.658 nan 8.230 nan 0.000 0.405 51 E N 5.270 125.472 120.200 0.002 0.000 2.185 51 E HA 0.560 4.998 4.350 0.146 0.000 0.261 51 E C -1.647 174.952 176.600 -0.002 0.000 0.879 51 E CA -0.492 55.908 56.400 0.001 0.000 0.756 51 E CB 1.673 31.371 29.700 -0.003 0.000 1.152 51 E HN 0.701 nan 8.360 nan 0.000 0.416 52 I N 5.809 126.377 120.570 -0.003 0.000 2.534 52 I HA 0.417 4.674 4.170 0.146 0.000 0.288 52 I C -2.563 173.551 176.117 -0.005 0.000 1.077 52 I CA -2.795 58.499 61.300 -0.010 0.000 1.051 52 I CB 2.098 40.082 38.000 -0.027 0.000 1.234 52 I HN 0.420 nan 8.210 nan 0.000 0.425 53 P HA 0.362 nan 4.420 nan 0.000 0.270 53 P C -1.222 176.067 177.300 -0.017 0.000 1.223 53 P CA -0.166 62.942 63.100 0.013 0.000 0.785 53 P CB 0.884 32.589 31.700 0.008 0.000 0.923 54 A N 0.949 123.759 122.820 -0.017 0.000 2.599 54 A HA 0.806 5.214 4.320 0.146 0.000 0.290 54 A C -1.283 176.267 177.584 -0.056 0.000 1.101 54 A CA -0.582 51.420 52.037 -0.058 0.000 0.674 54 A CB 1.754 20.710 19.000 -0.073 0.000 1.277 54 A HN 0.511 nan 8.150 nan 0.000 0.419 55 R N 0.782 121.226 120.500 -0.094 0.000 2.515 55 R HA 0.568 4.996 4.340 0.146 0.000 0.278 55 R C -1.791 174.443 176.300 -0.109 0.000 1.107 55 R CA -0.342 55.706 56.100 -0.087 0.000 0.945 55 R CB 1.167 31.416 30.300 -0.085 0.000 1.219 55 R HN 0.759 nan 8.270 nan 0.000 0.434 56 I N 4.120 124.638 120.570 -0.087 0.000 2.863 56 I HA 0.535 4.792 4.170 0.146 0.000 0.311 56 I C -0.060 176.022 176.117 -0.058 0.000 1.026 56 I CA -1.138 60.110 61.300 -0.086 0.000 1.077 56 I CB 1.812 39.762 38.000 -0.083 0.000 1.262 56 I HN 0.341 nan 8.210 nan 0.000 0.461 57 L N 0.966 122.165 121.223 -0.041 0.000 2.283 57 L HA 0.636 5.064 4.340 0.146 0.000 0.259 57 L C 1.004 177.875 176.870 0.002 0.000 1.027 57 L CA -0.512 54.317 54.840 -0.019 0.000 0.828 57 L CB 1.670 43.725 42.059 -0.007 0.000 1.380 57 L HN 0.916 nan 8.230 nan 0.000 0.425 58 G N 0.633 109.442 108.800 0.015 0.000 2.660 58 G HA2 -0.418 3.630 3.960 0.146 0.000 0.338 58 G HA3 -0.418 3.630 3.960 0.146 0.000 0.338 58 G C 0.946 175.871 174.900 0.042 0.000 1.336 58 G CA 1.281 46.402 45.100 0.035 0.000 0.990 58 G HN 0.840 nan 8.290 nan 0.000 0.537 59 R N -0.085 120.445 120.500 0.049 0.000 2.122 59 R HA -0.178 4.250 4.340 0.146 0.000 0.236 59 R C 2.919 179.269 176.300 0.084 0.000 1.129 59 R CA 2.782 58.919 56.100 0.061 0.000 0.925 59 R CB -0.540 29.795 30.300 0.058 0.000 0.850 59 R HN 0.763 nan 8.270 nan 0.000 0.431 60 Q N -0.634 119.227 119.800 0.102 0.000 2.170 60 Q HA -0.093 4.335 4.340 0.146 0.000 0.203 60 Q C 2.114 178.235 176.000 0.202 0.000 0.976 60 Q CA 1.218 57.136 55.803 0.193 0.000 0.858 60 Q CB -0.103 28.718 28.738 0.138 0.000 0.907 60 Q HN 0.495 nan 8.270 nan 0.000 0.433 61 A N 1.024 123.895 122.820 0.085 0.000 2.032 61 A HA -0.278 4.130 4.320 0.146 0.000 0.221 61 A C 1.820 179.420 177.584 0.028 0.000 1.165 61 A CA 1.751 53.813 52.037 0.043 0.000 0.645 61 A CB -0.306 18.683 19.000 -0.018 0.000 0.807 61 A HN 0.218 nan 8.150 nan 0.000 0.453 62 E N -0.070 120.153 120.200 0.039 0.000 2.028 62 E HA -0.088 4.350 4.350 0.146 0.000 0.190 62 E C 1.940 178.530 176.600 -0.018 0.000 0.984 62 E CA 1.477 57.879 56.400 0.003 0.000 0.800 62 E CB -0.241 29.479 29.700 0.034 0.000 0.758 62 E HN 0.752 nan 8.360 nan 0.000 0.448 63 E N -1.411 118.810 120.200 0.036 0.000 2.347 63 E HA -0.126 4.312 4.350 0.146 0.000 0.196 63 E C 0.923 177.374 176.600 -0.248 0.000 1.008 63 E CA 0.652 57.003 56.400 -0.082 0.000 0.852 63 E CB -0.060 29.604 29.700 -0.059 0.000 0.783 63 E HN 0.357 nan 8.360 nan 0.000 0.505 64 W N 1.121 122.385 121.300 -0.060 0.000 3.127 64 W HA 0.099 4.839 4.660 0.132 0.000 0.344 64 W C 1.856 178.307 176.519 -0.112 0.000 1.151 64 W CA -0.183 57.129 57.345 -0.056 0.000 1.765 64 W CB 0.376 29.813 29.460 -0.038 0.000 1.085 64 W HN 0.071 nan 8.180 nan 0.000 0.596 65 Q N -0.768 118.971 119.800 -0.101 0.000 2.226 65 Q HA -0.204 4.224 4.340 0.146 0.000 0.204 65 Q C 0.744 176.548 176.000 -0.327 0.000 0.975 65 Q CA 1.484 57.118 55.803 -0.280 0.000 0.866 65 Q CB -0.772 27.664 28.738 -0.504 0.000 0.915 65 Q HN 0.337 nan 8.270 nan 0.000 0.440 66 Y N 0.753 121.059 120.300 0.009 0.000 2.457 66 Y HA 0.249 4.893 4.550 0.156 0.000 0.263 66 Y C 0.197 176.091 175.900 -0.011 0.000 1.164 66 Y CA -0.433 57.660 58.100 -0.012 0.000 1.274 66 Y CB 0.513 38.952 38.460 -0.035 0.000 1.097 66 Y HN -0.021 nan 8.280 nan 0.000 0.523 67 R N 1.659 122.228 120.500 0.114 0.000 2.429 67 R HA 0.073 4.500 4.340 0.146 0.000 0.302 67 R C 0.734 177.108 176.300 0.124 0.000 1.268 67 R CA 0.011 56.179 56.100 0.115 0.000 1.090 67 R CB 0.735 31.150 30.300 0.191 0.000 1.102 67 R HN 0.305 nan 8.270 nan 0.000 0.522 68 Q N 1.965 121.814 119.800 0.082 0.000 2.013 68 Q HA 0.062 4.489 4.340 0.146 0.000 0.195 68 Q C 1.428 177.458 176.000 0.050 0.000 0.974 68 Q CA 1.812 57.647 55.803 0.054 0.000 0.826 68 Q CB -0.174 28.583 28.738 0.032 0.000 0.895 68 Q HN 0.741 nan 8.270 nan 0.000 0.448 69 G N 0.783 109.610 108.800 0.045 0.000 3.383 69 G HA2 0.091 4.138 3.960 0.146 0.000 0.251 69 G HA3 0.091 4.138 3.960 0.146 0.000 0.251 69 G C -0.602 174.333 174.900 0.058 0.000 1.203 69 G CA -0.271 44.852 45.100 0.037 0.000 0.852 69 G HN 0.146 nan 8.290 nan 0.000 0.531 70 D N -0.037 120.421 120.400 0.097 0.000 2.255 70 D HA 0.239 4.967 4.640 0.146 0.000 0.249 70 D C -0.060 176.329 176.300 0.149 0.000 1.078 70 D CA -0.270 53.816 54.000 0.144 0.000 0.896 70 D CB 2.035 42.966 40.800 0.219 0.000 1.194 70 D HN 0.038 nan 8.370 nan 0.000 0.429 71 C N 2.093 121.479 119.300 0.143 0.000 2.330 71 C HA 0.792 5.339 4.460 0.146 0.000 0.344 71 C C -0.243 174.848 174.990 0.168 0.000 1.273 71 C CA -0.166 58.913 59.018 0.101 0.000 1.879 71 C CB -0.814 26.955 27.740 0.048 0.000 2.376 71 C HN 0.594 nan 8.230 nan 0.000 0.534 72 A N 4.632 127.507 122.820 0.091 0.000 2.435 72 A HA 0.761 5.169 4.320 0.146 0.000 0.304 72 A C -0.113 177.507 177.584 0.059 0.000 1.064 72 A CA -0.316 51.762 52.037 0.067 0.000 0.727 72 A CB 1.180 20.076 19.000 -0.174 0.000 1.284 72 A HN 0.830 nan 8.150 nan 0.000 0.415 73 T N 1.128 115.754 114.554 0.120 0.000 2.832 73 T HA 0.480 4.917 4.350 0.146 0.000 0.296 73 T C -0.284 174.380 174.700 -0.060 0.000 0.968 73 T CA -0.107 62.042 62.100 0.082 0.000 1.107 73 T CB 0.964 69.903 68.868 0.118 0.000 0.916 73 T HN 0.574 nan 8.240 nan 0.000 0.517 74 V N 2.707 122.576 119.914 -0.074 0.000 2.735 74 V HA 0.543 4.751 4.120 0.146 0.000 0.310 74 V C -0.582 175.456 176.094 -0.093 0.000 1.061 74 V CA -0.722 61.498 62.300 -0.133 0.000 0.913 74 V CB 2.320 34.049 31.823 -0.157 0.000 1.005 74 V HN 0.924 nan 8.190 nan 0.000 0.428 75 E N 1.844 121.984 120.200 -0.100 0.000 2.272 75 E HA 0.767 5.205 4.350 0.146 0.000 0.269 75 E C -0.067 176.480 176.600 -0.088 0.000 0.877 75 E CA 0.184 56.545 56.400 -0.065 0.000 0.755 75 E CB 2.222 31.902 29.700 -0.034 0.000 1.192 75 E HN 0.939 nan 8.360 nan 0.000 0.422 76 G N 2.093 110.849 108.800 -0.073 0.000 2.565 76 G HA2 0.425 4.473 3.960 0.146 0.000 0.142 76 G HA3 0.425 4.473 3.960 0.146 0.000 0.142 76 G C -1.708 173.191 174.900 -0.001 0.000 1.181 76 G CA -0.295 44.724 45.100 -0.135 0.000 1.066 76 G HN 0.485 nan 8.290 nan 0.000 0.530 77 F N -0.916 119.021 119.950 -0.022 0.000 2.654 77 F HA 0.817 5.431 4.527 0.144 0.000 0.308 77 F C -0.919 174.871 175.800 -0.018 0.000 1.108 77 F CA -1.452 56.539 58.000 -0.014 0.000 0.957 77 F CB 1.242 40.240 39.000 -0.003 0.000 1.309 77 F HN 0.437 nan 8.300 nan 0.000 0.446 78 L N 2.604 123.954 121.223 0.212 0.000 2.395 78 L HA 0.838 5.266 4.340 0.146 0.000 0.269 78 L C 0.085 177.066 176.870 0.186 0.000 1.133 78 L CA -0.583 54.325 54.840 0.113 0.000 0.812 78 L CB 1.398 43.496 42.059 0.064 0.000 1.125 78 L HN 1.018 nan 8.230 nan 0.000 0.452 79 A N 2.399 125.283 122.820 0.107 0.000 2.608 79 A HA 0.431 4.839 4.320 0.146 0.000 0.292 79 A C -1.453 176.159 177.584 0.046 0.000 1.066 79 A CA -0.752 51.348 52.037 0.105 0.000 0.676 79 A CB 1.501 20.608 19.000 0.179 0.000 1.277 79 A HN 0.577 nan 8.150 nan 0.000 0.413 80 Q N 1.312 121.133 119.800 0.034 0.000 2.323 80 Q HA 0.252 4.680 4.340 0.146 0.000 0.257 80 Q C -0.465 175.541 176.000 0.010 0.000 1.022 80 Q CA -0.262 55.550 55.803 0.014 0.000 0.919 80 Q CB 0.871 29.614 28.738 0.008 0.000 1.220 80 Q HN 0.620 nan 8.270 nan 0.000 0.427 81 K N 1.180 121.579 120.400 -0.002 0.000 2.412 81 K HA 0.294 4.702 4.320 0.146 0.000 0.281 81 K C -0.236 176.357 176.600 -0.012 0.000 1.027 81 K CA -0.293 55.988 56.287 -0.011 0.000 0.989 81 K CB 0.727 33.211 32.500 -0.026 0.000 0.935 81 K HN 0.514 nan 8.250 nan 0.000 0.475 82 S N 0.396 116.090 115.700 -0.012 0.000 3.960 82 S HA -0.156 4.402 4.470 0.146 0.000 0.671 82 S C -0.665 173.931 174.600 -0.007 0.000 1.405 82 S CA 0.037 58.230 58.200 -0.012 0.000 1.519 82 S CB -0.458 62.731 63.200 -0.017 0.000 0.362 82 S HN 0.880 nan 8.310 nan 0.000 1.244 83 R N 1.315 121.810 120.500 -0.007 0.000 2.221 83 R HA 0.674 5.102 4.340 0.146 0.000 0.327 83 R C 0.823 177.118 176.300 -0.007 0.000 1.033 83 R CA -0.160 55.936 56.100 -0.006 0.000 0.887 83 R CB 0.165 30.462 30.300 -0.006 0.000 1.057 83 R HN 0.686 nan 8.270 nan 0.000 0.455 84 R N 1.584 122.080 120.500 -0.007 0.000 3.728 84 R HA -0.184 4.244 4.340 0.146 0.000 0.478 84 R C 1.034 177.329 176.300 -0.008 0.000 0.932 84 R CA 1.550 57.646 56.100 -0.007 0.000 1.317 84 R CB -2.576 27.720 30.300 -0.008 0.000 1.987 84 R HN 0.718 nan 8.270 nan 0.000 0.509 85 S N 0.640 116.335 115.700 -0.008 0.000 2.461 85 S HA -0.151 4.407 4.470 0.146 0.000 0.249 85 S C 1.538 176.133 174.600 -0.008 0.000 1.012 85 S CA 1.637 59.831 58.200 -0.009 0.000 0.982 85 S CB -0.240 62.953 63.200 -0.011 0.000 0.764 85 S HN 0.497 nan 8.310 nan 0.000 0.506 86 L N -2.631 118.588 121.223 -0.007 0.000 5.075 86 L HA -0.239 4.189 4.340 0.146 0.000 0.446 86 L C 0.237 177.103 176.870 -0.007 0.000 1.069 86 L CA 1.075 55.911 54.840 -0.007 0.000 0.993 86 L CB -1.860 40.195 42.059 -0.007 0.000 1.846 86 L HN 0.511 nan 8.230 nan 0.000 0.798 87 M N 0.954 120.550 119.600 -0.007 0.000 2.078 87 M HA 0.572 5.140 4.480 0.146 0.000 0.320 87 M C -2.531 173.765 176.300 -0.007 0.000 0.969 87 M CA -2.030 53.266 55.300 -0.007 0.000 0.929 87 M CB 1.386 33.981 32.600 -0.008 0.000 1.504 87 M HN -0.306 nan 8.290 nan 0.000 0.419 88 P HA 0.549 nan 4.420 nan 0.000 0.276 88 P C -1.318 175.974 177.300 -0.012 0.000 1.244 88 P CA -0.512 62.585 63.100 -0.004 0.000 0.801 88 P CB 0.805 32.503 31.700 -0.004 0.000 1.006 89 M N 0.138 119.728 119.600 -0.016 0.000 2.618 89 M HA 0.621 5.188 4.480 0.146 0.000 0.281 89 M C -1.783 174.481 176.300 -0.060 0.000 1.267 89 M CA -1.258 54.021 55.300 -0.036 0.000 0.845 89 M CB 1.708 34.284 32.600 -0.039 0.000 1.732 89 M HN -0.025 nan 8.290 nan 0.000 0.461 90 L N 2.402 123.570 121.223 -0.091 0.000 2.264 90 L HA 0.568 4.996 4.340 0.146 0.000 0.289 90 L C -0.844 175.891 176.870 -0.225 0.000 1.044 90 L CA -0.124 54.626 54.840 -0.151 0.000 0.807 90 L CB 0.910 42.890 42.059 -0.131 0.000 1.192 90 L HN 0.683 nan 8.230 nan 0.000 0.425 91 R N 6.883 127.143 120.500 -0.399 0.000 2.233 91 R HA 0.397 4.824 4.340 0.146 0.000 0.334 91 R C -0.761 175.206 176.300 -0.554 0.000 1.037 91 R CA -0.590 55.215 56.100 -0.492 0.000 0.920 91 R CB 0.401 30.328 30.300 -0.623 0.000 1.137 91 R HN 0.624 nan 8.270 nan 0.000 0.492 92 I N 3.662 124.037 120.570 -0.324 0.000 2.517 92 I HA -0.070 4.187 4.170 0.146 0.000 0.285 92 I C 1.588 177.585 176.117 -0.201 0.000 1.106 92 I CA 0.143 61.291 61.300 -0.254 0.000 1.402 92 I CB 0.840 38.709 38.000 -0.218 0.000 1.399 92 I HN 0.373 nan 8.210 nan 0.000 0.535 93 Q N 4.544 124.251 119.800 -0.155 0.000 2.354 93 Q HA 0.132 4.560 4.340 0.146 0.000 0.203 93 Q C 0.324 176.290 176.000 -0.057 0.000 0.933 93 Q CA 0.633 56.398 55.803 -0.063 0.000 0.901 93 Q CB 0.294 29.034 28.738 0.004 0.000 1.007 93 Q HN 0.708 nan 8.270 nan 0.000 0.495 94 N N -0.078 118.567 118.700 -0.092 0.000 2.431 94 N HA 0.362 5.190 4.740 0.146 0.000 0.275 94 N C -1.932 173.483 175.510 -0.159 0.000 1.091 94 N CA -0.251 52.746 53.050 -0.087 0.000 0.922 94 N CB 2.213 40.676 38.487 -0.039 0.000 1.666 94 N HN 0.067 nan 8.380 nan 0.000 0.484 95 I N 2.460 122.899 120.570 -0.218 0.000 2.607 95 I HA 0.491 4.749 4.170 0.146 0.000 0.290 95 I C -1.583 174.360 176.117 -0.290 0.000 1.129 95 I CA -0.518 60.538 61.300 -0.408 0.000 1.042 95 I CB 1.479 39.004 38.000 -0.791 0.000 1.242 95 I HN 0.546 nan 8.210 nan 0.000 0.421 96 K N 5.435 125.744 120.400 -0.151 0.000 2.509 96 K HA 0.481 4.888 4.320 0.146 0.000 0.266 96 K C -1.228 175.521 176.600 0.249 0.000 0.987 96 K CA -0.945 55.450 56.287 0.179 0.000 0.868 96 K CB 1.524 34.107 32.500 0.138 0.000 1.421 96 K HN 0.385 nan 8.250 nan 0.000 0.444 97 E N 1.539 121.993 120.200 0.423 0.000 2.480 97 E HA -0.079 4.358 4.350 0.146 0.000 0.258 97 E C -0.635 176.105 176.600 0.233 0.000 0.984 97 E CA 0.321 56.935 56.400 0.357 0.000 0.930 97 E CB 0.109 29.959 29.700 0.249 0.000 0.936 97 E HN 0.420 nan 8.360 nan 0.000 0.466 98 Y N 3.622 123.990 120.300 0.114 0.000 2.810 98 Y HA -0.160 4.477 4.550 0.145 0.000 0.332 98 Y C 0.925 176.864 175.900 0.065 0.000 1.243 98 Y CA 0.937 59.080 58.100 0.072 0.000 1.537 98 Y CB 0.391 38.889 38.460 0.064 0.000 1.265 98 Y HN 0.306 nan 8.280 nan 0.000 0.572 99 K N 3.885 123.926 120.400 -0.598 0.000 2.538 99 K HA 0.312 4.720 4.320 0.146 0.000 0.215 99 K C 0.636 176.791 176.600 -0.743 0.000 1.345 99 K CA 0.587 56.583 56.287 -0.486 0.000 0.985 99 K CB 0.419 32.793 32.500 -0.209 0.000 1.116 99 K HN 0.969 nan 8.250 nan 0.000 0.582 100 G N 0.000 108.058 108.800 -1.237 0.000 5.446 100 G HA2 0.000 4.048 3.960 0.146 0.000 0.244 100 G HA3 0.000 4.048 3.960 0.146 0.000 0.244 100 G CA 0.000 44.676 45.100 -0.706 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925