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 1spr_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.214 177.584 -0.616 0.000 1.274 2 A CA 0.000 51.899 52.037 -0.230 0.000 0.836 2 A CB 0.000 19.173 19.000 0.289 0.000 0.831 3 E N -1.135 118.620 120.200 -0.742 0.000 4.361 3 E HA -0.523 nan 4.350 nan 0.000 0.195 3 E C 1.355 177.656 176.600 -0.500 0.000 1.320 3 E CA 2.737 58.820 56.400 -0.529 0.000 2.239 3 E CB -0.907 28.628 29.700 -0.275 0.000 1.897 3 E HN 0.539 8.465 8.360 -0.723 0.000 0.308 4 E N -0.445 119.527 120.200 -0.380 0.000 2.267 4 E HA -0.202 nan 4.350 nan 0.000 0.197 4 E C 0.636 177.191 176.600 -0.075 0.000 0.998 4 E CA 1.699 57.971 56.400 -0.215 0.000 0.830 4 E CB -0.088 29.558 29.700 -0.091 0.000 0.751 4 E HN -0.193 7.925 8.360 -0.338 0.040 0.491 5 W N -7.354 113.995 121.300 0.083 0.000 2.905 5 W HA -0.017 nan 4.660 nan 0.000 0.251 5 W C -0.762 175.947 176.519 0.317 0.000 1.305 5 W CA -2.532 54.889 57.345 0.127 0.000 1.465 5 W CB 0.220 29.736 29.460 0.092 0.000 1.122 5 W HN -0.654 7.177 8.180 -0.535 0.027 0.659 6 Y N 1.434 121.791 120.300 0.094 0.000 2.535 6 Y HA -0.030 nan 4.550 nan 0.000 0.349 6 Y C -0.849 175.120 175.900 0.116 0.000 0.992 6 Y CA -0.556 57.631 58.100 0.145 0.000 1.248 6 Y CB -0.135 38.188 38.460 -0.227 0.000 1.124 6 Y HN -0.356 7.653 8.280 -0.154 0.179 0.520 7 F N 7.201 126.860 119.950 -0.485 0.000 2.773 7 F HA 0.016 nan 4.527 nan 0.000 0.304 7 F C 0.420 175.953 175.800 -0.446 0.000 1.129 7 F CA 0.382 58.166 58.000 -0.361 0.000 1.378 7 F CB -0.078 38.816 39.000 -0.178 0.000 1.095 7 F HN 0.674 9.147 8.300 0.289 0.000 0.565 8 G N 0.321 108.641 108.800 -0.800 0.000 2.564 8 G HA2 -0.458 nan 3.960 nan 0.000 0.273 8 G HA3 -0.458 nan 3.960 nan 0.000 0.273 8 G C -1.654 173.174 174.900 -0.119 0.000 1.242 8 G CA 0.042 44.911 45.100 -0.384 0.000 0.951 8 G HN -0.438 6.681 8.290 -1.839 0.068 0.564 9 K N 2.447 122.842 120.400 -0.010 0.000 2.334 9 K HA 0.442 nan 4.320 nan 0.000 0.265 9 K C -0.555 176.055 176.600 0.016 0.000 1.039 9 K CA -0.893 55.406 56.287 0.018 0.000 0.920 9 K CB 0.374 32.894 32.500 0.033 0.000 1.160 9 K HN -0.006 8.246 8.250 0.005 0.000 0.451 10 I N 1.074 121.658 120.570 0.023 0.000 3.108 10 I HA 0.490 nan 4.170 nan 0.000 0.312 10 I C -1.059 175.064 176.117 0.009 0.000 1.095 10 I CA -2.114 59.202 61.300 0.026 0.000 1.000 10 I CB 3.354 41.388 38.000 0.056 0.000 1.229 10 I HN -0.288 7.936 8.210 0.023 0.000 0.454 11 T N 0.173 114.728 114.554 0.002 0.000 2.788 11 T HA 0.083 nan 4.350 nan 0.000 0.287 11 T C 0.739 175.421 174.700 -0.031 0.000 1.007 11 T CA -0.115 61.976 62.100 -0.015 0.000 1.005 11 T CB 0.659 69.519 68.868 -0.012 0.000 1.012 11 T HN -0.114 8.131 8.240 0.009 0.000 0.530 12 R N 2.857 123.314 120.500 -0.071 0.000 2.080 12 R HA -0.428 nan 4.340 nan 0.000 0.236 12 R C 1.456 177.743 176.300 -0.022 0.000 1.137 12 R CA 4.138 60.162 56.100 -0.127 0.000 0.943 12 R CB -0.064 30.109 30.300 -0.211 0.000 0.846 12 R HN -0.070 8.318 8.270 -0.073 -0.162 0.431 13 R N -2.045 118.446 120.500 -0.016 0.000 2.096 13 R HA -0.321 nan 4.340 nan 0.000 0.240 13 R C 2.136 178.443 176.300 0.011 0.000 1.139 13 R CA 3.648 59.751 56.100 0.005 0.000 0.952 13 R CB -0.760 29.538 30.300 -0.004 0.000 0.854 13 R HN 0.251 8.502 8.270 -0.032 0.000 0.436 14 E N -3.157 117.047 120.200 0.007 0.000 2.358 14 E HA -0.107 nan 4.350 nan 0.000 0.195 14 E C 1.866 178.465 176.600 -0.003 0.000 1.010 14 E CA 2.467 58.872 56.400 0.008 0.000 0.856 14 E CB -0.681 29.028 29.700 0.015 0.000 0.795 14 E HN 0.439 8.800 8.360 0.002 0.000 0.504 15 S N 0.289 115.991 115.700 0.004 0.000 2.357 15 S HA -0.284 nan 4.470 nan 0.000 0.221 15 S C 2.011 176.602 174.600 -0.016 0.000 1.031 15 S CA 3.739 61.925 58.200 -0.023 0.000 0.982 15 S CB -0.056 63.173 63.200 0.049 0.000 0.853 15 S HN -0.219 7.959 8.310 0.017 0.142 0.458 16 E N 2.108 122.334 120.200 0.043 0.000 2.097 16 E HA -0.413 nan 4.350 nan 0.000 0.196 16 E C 2.316 178.907 176.600 -0.014 0.000 1.000 16 E CA 2.909 59.316 56.400 0.012 0.000 0.804 16 E CB -0.404 29.323 29.700 0.046 0.000 0.740 16 E HN -0.319 8.094 8.360 0.088 0.000 0.454 17 R N -1.647 118.849 120.500 -0.007 0.000 2.081 17 R HA -0.236 nan 4.340 nan 0.000 0.235 17 R C 2.615 178.905 176.300 -0.018 0.000 1.131 17 R CA 2.828 58.923 56.100 -0.008 0.000 0.960 17 R CB -0.052 30.248 30.300 -0.000 0.000 0.856 17 R HN -0.731 7.540 8.270 0.002 0.000 0.436 18 L N -2.431 118.772 121.223 -0.033 0.000 2.179 18 L HA -0.136 nan 4.340 nan 0.000 0.208 18 L C 2.049 178.878 176.870 -0.068 0.000 1.096 18 L CA 2.371 57.184 54.840 -0.045 0.000 0.779 18 L CB 0.441 42.455 42.059 -0.075 0.000 0.922 18 L HN -0.540 7.654 8.230 -0.037 0.014 0.443 19 L N -1.657 119.517 121.223 -0.082 0.000 2.591 19 L HA -0.087 nan 4.340 nan 0.000 0.228 19 L C 0.363 177.205 176.870 -0.046 0.000 1.133 19 L CA 0.935 55.726 54.840 -0.082 0.000 0.880 19 L CB -0.040 41.956 42.059 -0.104 0.000 1.033 19 L HN -0.379 7.669 8.230 -0.073 0.139 0.450 20 L N -2.596 118.608 121.223 -0.032 0.000 2.700 20 L HA 0.102 nan 4.340 nan 0.000 0.234 20 L C -0.448 176.417 176.870 -0.009 0.000 1.156 20 L CA -1.447 53.384 54.840 -0.015 0.000 0.946 20 L CB 0.240 42.292 42.059 -0.012 0.000 1.216 20 L HN -0.606 7.426 8.230 -0.033 0.178 0.493 21 N N 2.352 121.043 118.700 -0.015 0.000 2.411 21 N HA -0.028 nan 4.740 nan 0.000 0.265 21 N C -0.221 175.283 175.510 -0.009 0.000 1.266 21 N CA -0.968 52.076 53.050 -0.010 0.000 0.889 21 N CB 0.552 39.032 38.487 -0.011 0.000 1.069 21 N HN -0.696 7.592 8.380 -0.023 0.077 0.476 22 P HA -0.095 nan 4.420 nan 0.000 0.225 22 P C -0.024 177.265 177.300 -0.019 0.000 1.148 22 P CA 1.808 64.903 63.100 -0.009 0.000 0.779 22 P CB 0.009 31.706 31.700 -0.006 0.000 0.780 23 E N -2.174 118.016 120.200 -0.016 0.000 2.268 23 E HA -0.176 nan 4.350 nan 0.000 0.195 23 E C 0.282 176.868 176.600 -0.023 0.000 0.995 23 E CA 0.366 56.756 56.400 -0.018 0.000 0.836 23 E CB -0.284 29.410 29.700 -0.010 0.000 0.763 23 E HN -0.424 8.157 8.360 -0.011 -0.228 0.491 24 N N 1.956 120.642 118.700 -0.023 0.000 2.452 24 N HA 0.048 nan 4.740 nan 0.000 0.266 24 N C -1.906 173.579 175.510 -0.042 0.000 1.175 24 N CA -0.904 52.131 53.050 -0.025 0.000 0.945 24 N CB -0.216 38.258 38.487 -0.021 0.000 1.063 24 N HN -0.409 7.789 8.380 -0.020 0.170 0.472 25 P HA 0.153 nan 4.420 nan 0.000 0.274 25 P C -0.950 176.308 177.300 -0.069 0.000 1.256 25 P CA -0.701 62.355 63.100 -0.074 0.000 0.795 25 P CB 1.237 32.907 31.700 -0.051 0.000 1.038 26 R N -1.478 118.941 120.500 -0.135 0.000 2.734 26 R HA -0.387 nan 4.340 nan 0.000 0.266 26 R C 1.055 177.302 176.300 -0.089 0.000 1.044 26 R CA 1.499 57.497 56.100 -0.171 0.000 1.128 26 R CB 0.348 30.419 30.300 -0.381 0.000 1.010 26 R HN 0.179 8.339 8.270 -0.185 0.000 0.461 27 G N 4.073 112.896 108.800 0.037 0.000 2.166 27 G HA2 -0.488 nan 3.960 nan 0.000 0.260 27 G HA3 -0.488 nan 3.960 nan 0.000 0.260 27 G C -0.737 174.294 174.900 0.219 0.000 0.986 27 G CA 0.614 45.866 45.100 0.254 0.000 0.683 27 G HN 0.614 8.897 8.290 -0.012 0.000 0.527 28 T N 3.385 118.026 114.554 0.145 0.000 2.919 28 T HA 0.601 nan 4.350 nan 0.000 0.302 28 T C -1.325 173.485 174.700 0.183 0.000 1.031 28 T CA 1.975 64.165 62.100 0.150 0.000 1.127 28 T CB 0.108 68.998 68.868 0.037 0.000 0.952 28 T HN -0.763 7.474 8.240 0.080 0.051 0.540 29 F N 1.814 121.755 119.950 -0.016 0.000 2.664 29 F HA 1.175 nan 4.527 nan 0.000 0.317 29 F C -3.278 172.495 175.800 -0.044 0.000 1.108 29 F CA -2.604 55.375 58.000 -0.035 0.000 0.957 29 F CB 3.526 42.507 39.000 -0.032 0.000 1.365 29 F HN 0.809 9.070 8.300 -0.066 0.000 0.475 30 L N -6.663 114.511 121.223 -0.082 0.000 2.540 30 L HA 0.755 nan 4.340 nan 0.000 0.256 30 L C -2.213 174.772 176.870 0.193 0.000 1.001 30 L CA -1.045 53.721 54.840 -0.123 0.000 0.843 30 L CB 3.132 44.819 42.059 -0.620 0.000 1.436 30 L HN 0.641 8.950 8.230 0.131 0.000 0.410 31 V N 0.367 120.490 119.914 0.348 0.000 2.398 31 V HA 0.682 nan 4.120 nan 0.000 0.286 31 V C -1.606 174.644 176.094 0.261 0.000 1.026 31 V CA -1.007 61.523 62.300 0.385 0.000 0.868 31 V CB 0.476 32.673 31.823 0.623 0.000 0.982 31 V HN 0.803 9.269 8.190 0.459 0.000 0.443 32 R N 4.201 124.834 120.500 0.222 0.000 2.807 32 R HA 0.763 nan 4.340 nan 0.000 0.276 32 R C -1.940 174.550 176.300 0.316 0.000 0.979 32 R CA -2.832 53.348 56.100 0.133 0.000 0.928 32 R CB 3.411 33.757 30.300 0.077 0.000 1.191 32 R HN 0.888 9.308 8.270 0.250 0.000 0.471 33 E N 1.626 121.998 120.200 0.288 0.000 2.373 33 E HA -0.082 nan 4.350 nan 0.000 0.267 33 E C -0.311 176.336 176.600 0.079 0.000 1.032 33 E CA -0.617 55.927 56.400 0.239 0.000 0.889 33 E CB 0.889 30.699 29.700 0.184 0.000 0.984 33 E HN -0.281 8.049 8.360 0.144 0.117 0.425 34 S N 5.601 121.301 115.700 -0.000 0.000 2.561 34 S HA -0.213 nan 4.470 nan 0.000 0.294 34 S C -0.298 174.293 174.600 -0.015 0.000 1.294 34 S CA 1.948 60.142 58.200 -0.011 0.000 1.055 34 S CB 0.428 63.607 63.200 -0.035 0.000 0.819 34 S HN 0.167 8.311 8.310 -0.072 0.123 0.503 35 E N 2.784 122.975 120.200 -0.015 0.000 3.362 35 E HA 0.141 nan 4.350 nan 0.000 0.253 35 E C 0.504 177.094 176.600 -0.016 0.000 0.962 35 E CA -0.351 56.040 56.400 -0.015 0.000 1.399 35 E CB 0.900 30.587 29.700 -0.022 0.000 1.668 35 E HN 0.199 8.548 8.360 -0.018 0.000 0.563 36 T N -0.231 114.314 114.554 -0.015 0.000 2.453 36 T HA -0.277 nan 4.350 nan 0.000 0.218 36 T C 0.878 175.572 174.700 -0.010 0.000 1.437 36 T CA 2.596 64.689 62.100 -0.012 0.000 1.049 36 T CB -0.363 68.496 68.868 -0.014 0.000 0.804 36 T HN 0.032 8.263 8.240 -0.015 0.000 0.463 37 T N 4.611 119.157 114.554 -0.012 0.000 3.185 37 T HA 0.022 nan 4.350 nan 0.000 0.287 37 T C -0.328 174.366 174.700 -0.009 0.000 1.051 37 T CA -0.462 61.633 62.100 -0.007 0.000 1.051 37 T CB -1.035 67.828 68.868 -0.007 0.000 1.034 37 T HN -0.071 8.154 8.240 -0.016 0.005 0.685 38 K N 7.143 127.537 120.400 -0.010 0.000 2.243 38 K HA -0.053 nan 4.320 nan 0.000 0.232 38 K C -0.126 176.465 176.600 -0.015 0.000 1.237 38 K CA -0.184 56.092 56.287 -0.018 0.000 1.161 38 K CB -1.256 31.233 32.500 -0.017 0.000 1.505 38 K HN 0.045 8.276 8.250 -0.007 0.015 0.271 39 G N 0.172 108.967 108.800 -0.010 0.000 4.294 39 G HA2 0.143 nan 3.960 nan 0.000 0.301 39 G HA3 0.143 nan 3.960 nan 0.000 0.301 39 G C -1.446 173.462 174.900 0.015 0.000 1.321 39 G CA -1.343 43.764 45.100 0.013 0.000 1.190 39 G HN -0.190 8.037 8.290 -0.012 0.055 0.600 40 A N 2.128 124.905 122.820 -0.072 0.000 1.293 40 A HA -0.401 nan 4.320 nan 0.000 0.322 40 A C -1.373 175.915 177.584 -0.492 0.000 1.764 40 A CA 1.583 53.459 52.037 -0.268 0.000 1.092 40 A CB -0.755 18.292 19.000 0.078 0.000 1.471 40 A HN 0.110 8.127 8.150 -0.079 0.086 0.722 41 Y N -4.068 116.312 120.300 0.133 0.000 2.625 41 Y HA 0.501 nan 4.550 nan 0.000 0.338 41 Y C -1.709 174.246 175.900 0.092 0.000 1.123 41 Y CA -1.683 56.491 58.100 0.124 0.000 1.046 41 Y CB 4.055 42.592 38.460 0.128 0.000 1.299 41 Y HN -0.737 7.665 8.280 0.202 0.000 0.464 42 C N -0.376 119.098 119.300 0.291 0.000 2.498 42 C HA 0.752 nan 4.460 nan 0.000 0.316 42 C C -1.848 173.270 174.990 0.213 0.000 1.209 42 C CA -0.718 58.420 59.018 0.200 0.000 1.518 42 C CB 2.989 30.811 27.740 0.137 0.000 2.147 42 C HN 0.912 9.352 8.230 0.349 0.000 0.483 43 L N 4.447 125.787 121.223 0.196 0.000 2.260 43 L HA 0.529 nan 4.340 nan 0.000 0.289 43 L C -2.204 174.807 176.870 0.235 0.000 1.057 43 L CA -1.051 53.904 54.840 0.192 0.000 0.811 43 L CB 1.477 43.597 42.059 0.102 0.000 1.184 43 L HN 0.823 9.169 8.230 0.192 0.000 0.429 44 S N 8.089 123.905 115.700 0.193 0.000 2.433 44 S HA 0.593 nan 4.470 nan 0.000 0.310 44 S C -1.810 172.833 174.600 0.072 0.000 1.097 44 S CA -0.486 57.775 58.200 0.100 0.000 1.103 44 S CB 1.074 64.338 63.200 0.107 0.000 0.992 44 S HN 0.752 9.171 8.310 0.182 0.000 0.469 45 V N 4.784 124.719 119.914 0.034 0.000 2.604 45 V HA 0.647 nan 4.120 nan 0.000 0.305 45 V C -1.076 175.022 176.094 0.006 0.000 1.043 45 V CA -1.985 60.370 62.300 0.092 0.000 0.888 45 V CB 3.182 35.110 31.823 0.174 0.000 0.995 45 V HN 0.892 9.049 8.190 -0.055 0.000 0.429 46 S N 4.216 119.932 115.700 0.027 0.000 2.430 46 S HA 0.545 nan 4.470 nan 0.000 0.289 46 S C -1.117 173.503 174.600 0.033 0.000 1.143 46 S CA -0.984 57.218 58.200 0.004 0.000 1.067 46 S CB 0.295 63.496 63.200 0.001 0.000 0.964 46 S HN 0.752 8.997 8.310 0.066 0.104 0.485 47 D N 4.694 125.111 120.400 0.028 0.000 2.478 47 D HA 0.300 nan 4.640 nan 0.000 0.263 47 D C -2.129 174.236 176.300 0.108 0.000 1.153 47 D CA -0.773 53.257 54.000 0.051 0.000 1.038 47 D CB 3.091 43.913 40.800 0.037 0.000 1.120 47 D HN 0.303 8.671 8.370 -0.003 0.000 0.564 48 F N -0.518 119.391 119.950 -0.067 0.000 2.615 48 F HA 0.408 nan 4.527 nan 0.000 0.312 48 F C -2.747 173.027 175.800 -0.043 0.000 1.119 48 F CA -1.597 56.367 58.000 -0.060 0.000 0.979 48 F CB 3.718 42.670 39.000 -0.079 0.000 1.266 48 F HN -0.237 8.132 8.300 0.115 0.000 0.444 49 D N 4.587 124.495 120.400 -0.821 0.000 2.596 49 D HA 0.167 nan 4.640 nan 0.000 0.262 49 D C -1.162 174.636 176.300 -0.836 0.000 1.210 49 D CA -1.745 51.846 54.000 -0.681 0.000 0.873 49 D CB 2.646 43.280 40.800 -0.276 0.000 1.408 49 D HN 0.165 8.049 8.370 -0.809 0.000 0.441 50 N N -2.430 116.002 118.700 -0.447 0.000 2.289 50 N HA -0.264 nan 4.740 nan 0.000 0.184 50 N C -0.663 174.725 175.510 -0.202 0.000 1.016 50 N CA 0.974 53.861 53.050 -0.271 0.000 0.872 50 N CB -0.327 38.092 38.487 -0.113 0.000 0.973 50 N HN 0.266 8.469 8.380 -0.295 0.000 0.433 51 A N -0.254 122.451 122.820 -0.192 0.000 2.304 51 A HA 0.149 nan 4.320 nan 0.000 0.301 51 A C -0.670 176.816 177.584 -0.165 0.000 1.132 51 A CA -0.793 51.162 52.037 -0.136 0.000 0.819 51 A CB 1.461 20.402 19.000 -0.099 0.000 1.094 51 A HN -0.635 7.491 8.150 -0.204 -0.099 0.492 52 K N -1.468 118.861 120.400 -0.119 0.000 8.623 52 K HA -0.478 nan 4.320 nan 0.000 0.494 52 K C 0.188 176.710 176.600 -0.130 0.000 0.366 52 K CA 1.908 58.129 56.287 -0.110 0.000 1.954 52 K CB -0.355 32.081 32.500 -0.107 0.000 0.699 52 K HN 0.667 8.863 8.250 -0.090 0.000 0.968 53 G N -2.291 106.362 108.800 -0.246 0.000 2.601 53 G HA2 -0.364 nan 3.960 nan 0.000 0.224 53 G HA3 -0.364 nan 3.960 nan 0.000 0.224 53 G C -1.884 172.949 174.900 -0.113 0.000 1.171 53 G CA -0.477 44.475 45.100 -0.246 0.000 1.009 53 G HN -0.081 7.967 8.290 -0.332 0.042 0.589 54 L N 3.576 124.874 121.223 0.125 0.000 2.313 54 L HA 0.166 nan 4.340 nan 0.000 0.282 54 L C -0.601 176.286 176.870 0.028 0.000 1.092 54 L CA -0.345 54.586 54.840 0.151 0.000 0.831 54 L CB 0.306 42.450 42.059 0.143 0.000 1.159 54 L HN 0.109 8.422 8.230 0.139 0.000 0.442 55 N N 3.920 122.619 118.700 -0.002 0.000 2.416 55 N HA 0.185 nan 4.740 nan 0.000 0.276 55 N C -2.439 173.029 175.510 -0.069 0.000 1.261 55 N CA -1.085 51.939 53.050 -0.042 0.000 0.790 55 N CB 3.636 42.087 38.487 -0.060 0.000 1.554 55 N HN -0.105 8.286 8.380 0.018 0.000 0.481 56 V N -0.347 119.493 119.914 -0.123 0.000 2.435 56 V HA 0.325 nan 4.120 nan 0.000 0.290 56 V C -0.185 175.698 176.094 -0.351 0.000 1.030 56 V CA -0.876 61.280 62.300 -0.240 0.000 0.881 56 V CB 0.668 32.316 31.823 -0.292 0.000 0.983 56 V HN 0.069 8.196 8.190 -0.104 0.000 0.445 57 K N 6.537 126.722 120.400 -0.359 0.000 2.235 57 K HA 0.395 nan 4.320 nan 0.000 0.266 57 K C -1.509 174.754 176.600 -0.562 0.000 0.980 57 K CA -1.774 54.274 56.287 -0.398 0.000 0.849 57 K CB 1.987 34.362 32.500 -0.209 0.000 1.098 57 K HN 0.753 8.837 8.250 -0.277 0.000 0.445 58 H N 4.302 123.110 119.070 -0.436 0.000 2.466 58 H HA 0.500 nan 4.556 nan 0.000 0.338 58 H C -0.904 174.093 175.328 -0.552 0.000 1.091 58 H CA -0.844 55.005 56.048 -0.333 0.000 1.207 58 H CB 2.093 31.754 29.762 -0.169 0.000 1.466 58 H HN 0.287 8.340 8.280 -0.378 0.000 0.493 59 Y N 1.570 121.922 120.300 0.086 0.000 2.361 59 Y HA 0.118 nan 4.550 nan 0.000 0.337 59 Y C -1.184 174.730 175.900 0.024 0.000 0.965 59 Y CA -1.790 56.322 58.100 0.019 0.000 1.091 59 Y CB 2.540 40.965 38.460 -0.058 0.000 1.182 59 Y HN 0.752 9.123 8.280 0.151 0.000 0.450 60 K N 3.578 124.060 120.400 0.137 0.000 2.312 60 K HA 0.179 nan 4.320 nan 0.000 0.287 60 K C -0.855 175.778 176.600 0.055 0.000 1.062 60 K CA -0.967 55.372 56.287 0.087 0.000 0.934 60 K CB -0.952 31.576 32.500 0.046 0.000 1.027 60 K HN 0.432 8.751 8.250 0.116 0.000 0.478 61 I N 7.145 127.768 120.570 0.089 0.000 2.278 61 I HA -0.050 nan 4.170 nan 0.000 0.296 61 I C -0.976 175.206 176.117 0.108 0.000 1.121 61 I CA -0.461 60.884 61.300 0.076 0.000 1.267 61 I CB -0.696 37.372 38.000 0.112 0.000 1.447 61 I HN 0.531 8.724 8.210 0.135 0.098 0.509 62 R N 7.850 128.279 120.500 -0.119 0.000 2.389 62 R HA 0.086 nan 4.340 nan 0.000 0.295 62 R C -1.397 174.991 176.300 0.146 0.000 1.075 62 R CA -0.534 55.511 56.100 -0.093 0.000 1.005 62 R CB 0.809 30.886 30.300 -0.373 0.000 0.987 62 R HN -0.305 7.758 8.270 -0.345 0.000 0.452 63 K N 2.792 123.345 120.400 0.255 0.000 2.138 63 K HA 0.316 nan 4.320 nan 0.000 0.263 63 K C -0.847 175.805 176.600 0.087 0.000 0.965 63 K CA -0.996 55.341 56.287 0.084 0.000 0.868 63 K CB 1.297 33.739 32.500 -0.096 0.000 1.083 63 K HN 0.118 8.500 8.250 0.220 0.000 0.443 64 L N 4.119 125.368 121.223 0.043 0.000 2.416 64 L HA 0.192 nan 4.340 nan 0.000 0.262 64 L C 0.818 177.676 176.870 -0.018 0.000 1.093 64 L CA -1.346 53.524 54.840 0.049 0.000 0.801 64 L CB 0.003 42.083 42.059 0.034 0.000 1.191 64 L HN 0.420 8.631 8.230 -0.031 0.000 0.459 65 D N 0.693 121.093 120.400 -0.001 0.000 2.162 65 D HA -0.033 nan 4.640 nan 0.000 0.205 65 D C 0.279 176.564 176.300 -0.024 0.000 0.964 65 D CA 2.368 56.360 54.000 -0.014 0.000 0.847 65 D CB 0.628 41.428 40.800 -0.000 0.000 0.988 65 D HN 0.239 8.621 8.370 0.019 0.000 0.480 66 S N -0.344 115.342 115.700 -0.023 0.000 2.514 66 S HA 0.234 nan 4.470 nan 0.000 0.179 66 S C -0.901 173.670 174.600 -0.047 0.000 1.409 66 S CA -1.224 56.956 58.200 -0.033 0.000 1.138 66 S CB -0.792 62.391 63.200 -0.028 0.000 1.217 66 S HN -0.212 8.090 8.310 -0.014 0.000 0.493 67 G N 1.543 110.309 108.800 -0.056 0.000 2.564 67 G HA2 -0.141 nan 3.960 nan 0.000 0.139 67 G HA3 -0.141 nan 3.960 nan 0.000 0.139 67 G C -2.100 172.756 174.900 -0.073 0.000 1.147 67 G CA 0.325 45.383 45.100 -0.070 0.000 1.031 67 G HN -0.583 7.672 8.290 -0.058 0.000 0.482 68 G N -0.946 107.825 108.800 -0.048 0.000 3.392 68 G HA2 0.592 nan 3.960 nan 0.000 0.185 68 G HA3 0.592 nan 3.960 nan 0.000 0.185 68 G C -2.585 172.307 174.900 -0.015 0.000 1.206 68 G CA -0.794 44.277 45.100 -0.047 0.000 0.776 68 G HN -0.497 7.818 8.290 -0.035 -0.046 0.697 69 F N -0.371 119.754 119.950 0.292 0.000 2.563 69 F HA 0.910 nan 4.527 nan 0.000 0.316 69 F C -1.717 174.396 175.800 0.522 0.000 1.076 69 F CA -1.419 56.797 58.000 0.360 0.000 0.921 69 F CB 4.211 43.387 39.000 0.295 0.000 1.209 69 F HN -0.047 8.565 8.300 0.389 -0.079 0.462 70 Y N -3.985 116.597 120.300 0.471 0.000 2.662 70 Y HA 0.412 nan 4.550 nan 0.000 0.334 70 Y C -2.657 173.426 175.900 0.306 0.000 1.185 70 Y CA -0.907 57.429 58.100 0.393 0.000 1.074 70 Y CB 1.418 40.007 38.460 0.214 0.000 1.330 70 Y HN 0.278 8.758 8.280 0.334 0.000 0.458 71 I N -0.983 119.766 120.570 0.299 0.000 3.673 71 I HA 0.170 nan 4.170 nan 0.000 0.281 71 I C -0.033 176.223 176.117 0.231 0.000 1.182 71 I CA 0.744 62.106 61.300 0.104 0.000 1.391 71 I CB 1.754 39.731 38.000 -0.037 0.000 1.383 71 I HN 0.578 9.106 8.210 0.529 0.000 0.456 72 T N -2.541 112.216 114.554 0.339 0.000 2.893 72 T HA 0.340 nan 4.350 nan 0.000 0.281 72 T C -0.394 174.489 174.700 0.305 0.000 1.027 72 T CA -1.319 60.953 62.100 0.287 0.000 0.953 72 T CB 1.541 70.555 68.868 0.244 0.000 1.434 72 T HN -0.572 7.924 8.240 0.428 0.000 0.597 73 S N -1.699 114.104 115.700 0.172 0.000 2.439 73 S HA 0.018 nan 4.470 nan 0.000 0.224 73 S C 1.232 175.838 174.600 0.009 0.000 1.029 73 S CA 1.379 59.620 58.200 0.068 0.000 0.946 73 S CB 0.133 63.359 63.200 0.044 0.000 0.797 73 S HN 0.158 8.559 8.310 0.152 0.000 0.504 74 R N 0.616 121.143 120.500 0.046 0.000 2.103 74 R HA -0.183 nan 4.340 nan 0.000 0.242 74 R C 0.133 176.382 176.300 -0.086 0.000 1.142 74 R CA 1.688 57.789 56.100 0.002 0.000 0.960 74 R CB 0.435 30.771 30.300 0.061 0.000 0.858 74 R HN 0.083 8.410 8.270 0.094 0.000 0.439 75 T N -4.909 109.580 114.554 -0.108 0.000 2.952 75 T HA 0.289 nan 4.350 nan 0.000 0.305 75 T C -2.046 172.347 174.700 -0.512 0.000 1.064 75 T CA -0.929 60.935 62.100 -0.393 0.000 1.008 75 T CB 2.137 70.600 68.868 -0.675 0.000 1.078 75 T HN -0.552 7.707 8.240 0.033 0.000 0.459 76 Q N 1.779 121.183 119.800 -0.659 0.000 2.240 76 Q HA 0.728 nan 4.340 nan 0.000 0.260 76 Q C -0.994 174.414 176.000 -0.986 0.000 1.018 76 Q CA -1.168 54.342 55.803 -0.488 0.000 0.898 76 Q CB 2.616 31.207 28.738 -0.246 0.000 1.301 76 Q HN 0.190 8.103 8.270 -0.596 0.000 0.469 77 F N -1.673 118.347 119.950 0.116 0.000 2.599 77 F HA 0.385 nan 4.527 nan 0.000 0.311 77 F C 0.134 176.040 175.800 0.177 0.000 1.076 77 F CA -1.450 56.616 58.000 0.110 0.000 0.937 77 F CB 4.218 43.297 39.000 0.131 0.000 1.282 77 F HN 0.270 8.743 8.300 0.150 -0.083 0.460 78 S N 0.716 116.598 115.700 0.303 0.000 2.535 78 S HA 0.049 nan 4.470 nan 0.000 0.214 78 S C 0.205 175.023 174.600 0.365 0.000 0.980 78 S CA 0.733 59.074 58.200 0.236 0.000 0.907 78 S CB 0.888 64.166 63.200 0.130 0.000 0.790 78 S HN 0.314 9.101 8.310 0.289 -0.303 0.510 79 S N -1.468 114.505 115.700 0.456 0.000 2.656 79 S HA 0.230 nan 4.470 nan 0.000 0.273 79 S C -0.476 174.218 174.600 0.157 0.000 1.168 79 S CA -0.850 57.576 58.200 0.377 0.000 0.817 79 S CB 2.668 65.998 63.200 0.217 0.000 1.146 79 S HN -0.794 7.727 8.310 0.452 0.059 0.475 80 L N 1.309 122.485 121.223 -0.078 0.000 2.162 80 L HA -0.189 nan 4.340 nan 0.000 0.205 80 L C 1.614 178.428 176.870 -0.093 0.000 1.086 80 L CA 2.704 57.398 54.840 -0.243 0.000 0.778 80 L CB -0.347 41.552 42.059 -0.267 0.000 0.928 80 L HN 0.593 8.817 8.230 -0.010 0.000 0.446 81 Q N -1.750 118.139 119.800 0.149 0.000 2.181 81 Q HA -0.318 nan 4.340 nan 0.000 0.205 81 Q C 2.519 178.525 176.000 0.010 0.000 0.980 81 Q CA 3.625 59.551 55.803 0.206 0.000 0.862 81 Q CB -0.974 27.910 28.738 0.243 0.000 0.905 81 Q HN 0.540 8.911 8.270 0.167 0.000 0.429 82 Q N -0.902 118.901 119.800 0.005 0.000 2.137 82 Q HA -0.251 nan 4.340 nan 0.000 0.198 82 Q C 2.240 178.077 176.000 -0.273 0.000 0.960 82 Q CA 2.499 58.297 55.803 -0.007 0.000 0.847 82 Q CB -0.077 28.763 28.738 0.171 0.000 0.915 82 Q HN -0.519 7.763 8.270 0.055 0.021 0.448 83 L N 0.017 120.953 121.223 -0.478 0.000 1.994 83 L HA -0.364 nan 4.340 nan 0.000 0.208 83 L C 1.722 178.261 176.870 -0.551 0.000 1.071 83 L CA 3.397 57.684 54.840 -0.920 0.000 0.745 83 L CB -0.049 41.677 42.059 -0.556 0.000 0.892 83 L HN -0.707 7.294 8.230 -0.255 0.076 0.431 84 V N -1.615 117.987 119.914 -0.521 0.000 2.287 84 V HA -0.529 nan 4.120 nan 0.000 0.248 84 V C 1.957 177.787 176.094 -0.439 0.000 1.053 84 V CA 4.288 66.216 62.300 -0.622 0.000 1.027 84 V CB -0.991 30.218 31.823 -1.024 0.000 0.646 84 V HN -0.129 7.742 8.190 -0.531 0.000 0.447 85 A N -0.613 122.029 122.820 -0.297 0.000 1.978 85 A HA -0.282 nan 4.320 nan 0.000 0.220 85 A C 1.678 179.174 177.584 -0.147 0.000 1.170 85 A CA 2.964 54.901 52.037 -0.168 0.000 0.636 85 A CB -0.621 18.340 19.000 -0.065 0.000 0.810 85 A HN -0.429 7.486 8.150 -0.284 0.064 0.448 86 Y N -1.423 118.672 120.300 -0.342 0.000 2.301 86 Y HA -0.269 nan 4.550 nan 0.000 0.295 86 Y C 1.149 176.809 175.900 -0.399 0.000 1.119 86 Y CA 3.077 60.978 58.100 -0.331 0.000 1.162 86 Y CB 1.122 39.358 38.460 -0.373 0.000 1.046 86 Y HN -0.626 7.493 8.280 -0.228 0.024 0.538 87 Y N -2.016 118.088 120.300 -0.326 0.000 2.561 87 Y HA -0.226 nan 4.550 nan 0.000 0.291 87 Y C 2.385 178.010 175.900 -0.457 0.000 1.141 87 Y CA 2.688 60.531 58.100 -0.429 0.000 1.303 87 Y CB -0.847 37.389 38.460 -0.373 0.000 1.015 87 Y HN -0.205 7.903 8.280 -0.287 0.000 0.547 88 S N 0.546 116.052 115.700 -0.324 0.000 2.402 88 S HA -0.328 nan 4.470 nan 0.000 0.229 88 S C 1.064 175.484 174.600 -0.301 0.000 1.021 88 S CA 4.292 62.307 58.200 -0.309 0.000 0.974 88 S CB -0.571 62.474 63.200 -0.259 0.000 0.800 88 S HN 0.068 8.153 8.310 -0.324 0.031 0.484 89 K N 1.737 121.904 120.400 -0.387 0.000 2.078 89 K HA 0.024 nan 4.320 nan 0.000 0.203 89 K C 0.645 176.792 176.600 -0.756 0.000 1.043 89 K CA 0.339 56.312 56.287 -0.524 0.000 0.960 89 K CB 0.883 33.068 32.500 -0.524 0.000 0.761 89 K HN -0.768 7.116 8.250 -0.397 0.128 0.448 90 H N -1.481 117.306 119.070 -0.473 0.000 2.489 90 H HA 0.177 nan 4.556 nan 0.000 0.343 90 H C -0.573 174.561 175.328 -0.323 0.000 1.086 90 H CA -0.999 54.794 56.048 -0.425 0.000 1.198 90 H CB 1.757 31.189 29.762 -0.549 0.000 1.490 90 H HN -0.211 7.600 8.280 -0.781 0.000 0.504 91 A N 3.844 126.609 122.820 -0.091 0.000 1.873 91 A HA -0.167 nan 4.320 nan 0.000 0.215 91 A C -0.577 177.071 177.584 0.106 0.000 1.186 91 A CA 1.523 53.534 52.037 -0.042 0.000 0.616 91 A CB 0.498 19.441 19.000 -0.095 0.000 0.823 91 A HN 0.591 8.679 8.150 -0.102 0.000 0.442 92 D N -4.454 116.010 120.400 0.105 0.000 2.980 92 D HA -0.362 nan 4.640 nan 0.000 0.218 92 D C -0.143 176.278 176.300 0.202 0.000 1.225 92 D CA 0.735 54.844 54.000 0.181 0.000 0.804 92 D CB -0.846 40.118 40.800 0.273 0.000 0.906 92 D HN 0.020 8.425 8.370 0.058 0.000 0.396 93 G N -1.757 107.097 108.800 0.091 0.000 2.317 93 G HA2 -0.354 nan 3.960 nan 0.000 0.227 93 G HA3 -0.354 nan 3.960 nan 0.000 0.227 93 G C -0.421 174.460 174.900 -0.032 0.000 1.042 93 G CA -0.142 44.990 45.100 0.055 0.000 0.623 93 G HN -0.026 8.305 8.290 0.067 0.000 0.509 94 L N 1.207 122.341 121.223 -0.148 0.000 2.472 94 L HA 0.138 nan 4.340 nan 0.000 0.260 94 L C 1.801 178.638 176.870 -0.055 0.000 1.209 94 L CA -0.293 54.364 54.840 -0.304 0.000 0.817 94 L CB 0.373 42.106 42.059 -0.544 0.000 1.106 94 L HN -0.293 7.702 8.230 -0.091 0.181 0.479 95 C N -1.218 118.132 119.300 0.083 0.000 2.419 95 C HA -0.176 nan 4.460 nan 0.000 0.283 95 C C -1.054 174.033 174.990 0.162 0.000 1.373 95 C CA 0.889 59.995 59.018 0.146 0.000 1.781 95 C CB -0.107 27.752 27.740 0.199 0.000 1.886 95 C HN 0.182 8.511 8.230 0.166 0.000 0.520 96 H N -2.168 116.900 119.070 -0.003 0.000 3.043 96 H HA 0.072 nan 4.556 nan 0.000 0.317 96 H C -2.265 173.030 175.328 -0.055 0.000 1.321 96 H CA -0.937 55.105 56.048 -0.010 0.000 1.243 96 H CB 1.501 31.274 29.762 0.019 0.000 1.924 96 H HN -0.807 7.461 8.280 0.038 0.034 0.527 97 R N 1.629 121.743 120.500 -0.644 0.000 2.784 97 R HA 0.039 nan 4.340 nan 0.000 0.266 97 R C -1.154 175.017 176.300 -0.215 0.000 1.044 97 R CA -0.038 55.833 56.100 -0.383 0.000 1.151 97 R CB 1.011 31.076 30.300 -0.392 0.000 1.037 97 R HN 0.056 7.655 8.270 -1.118 0.000 0.478 98 L N 0.614 121.699 121.223 -0.230 0.000 2.305 98 L HA -0.025 nan 4.340 nan 0.000 0.281 98 L C -0.160 176.665 176.870 -0.076 0.000 1.085 98 L CA 0.010 54.717 54.840 -0.221 0.000 0.813 98 L CB -0.004 41.607 42.059 -0.746 0.000 1.157 98 L HN -0.184 7.878 8.230 -0.281 0.000 0.436 99 T N -0.677 113.958 114.554 0.135 0.000 3.174 99 T HA 0.173 nan 4.350 nan 0.000 0.252 99 T C -0.043 174.790 174.700 0.222 0.000 0.984 99 T CA -0.234 61.955 62.100 0.148 0.000 1.113 99 T CB 1.980 70.936 68.868 0.147 0.000 1.088 99 T HN 0.601 8.900 8.240 0.248 0.090 0.442 100 N N 1.425 120.287 118.700 0.270 0.000 2.269 100 N HA 0.311 nan 4.740 nan 0.000 0.304 100 N C -1.874 173.673 175.510 0.062 0.000 1.072 100 N CA -0.225 52.924 53.050 0.164 0.000 0.802 100 N CB 3.547 42.080 38.487 0.076 0.000 1.348 100 N HN -0.576 7.988 8.380 0.308 0.000 0.484 101 V N 1.855 121.742 119.914 -0.044 0.000 2.583 101 V HA 0.200 nan 4.120 nan 0.000 0.287 101 V C 0.434 176.434 176.094 -0.157 0.000 1.051 101 V CA 0.104 62.213 62.300 -0.318 0.000 1.010 101 V CB 0.218 31.991 31.823 -0.082 0.000 0.988 101 V HN 0.184 8.405 8.190 0.052 0.000 0.478 102 C N 9.600 128.764 119.300 -0.227 0.000 2.596 102 C HA 0.160 nan 4.460 nan 0.000 0.414 102 C C -1.034 173.991 174.990 0.059 0.000 1.396 102 C CA -2.109 56.832 59.018 -0.129 0.000 1.698 102 C CB -0.256 27.280 27.740 -0.341 0.000 2.572 102 C HN 0.469 8.445 8.230 -0.424 0.000 0.604 103 P HA 0.046 nan 4.420 nan 0.000 0.280 103 P C -0.827 176.558 177.300 0.140 0.000 1.244 103 P CA -0.056 63.095 63.100 0.085 0.000 0.784 103 P CB 0.827 32.549 31.700 0.037 0.000 0.913 104 T N 0.000 114.645 114.554 0.151 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.193 62.100 0.154 0.000 1.349 104 T CB 0.000 68.897 68.868 0.049 0.000 0.612 104 T HN 0.000 8.302 8.240 0.104 0.000 0.658