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_A 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 0.000 177.240 177.584 -0.573 0.000 1.274 2 A CA 0.000 51.797 52.037 -0.400 0.000 0.836 2 A CB 0.000 18.739 19.000 -0.436 0.000 0.831 3 E N -2.425 117.189 120.200 -0.978 0.000 1.060 3 E HA 0.017 nan 4.350 nan 0.000 0.174 3 E C -0.325 175.796 176.600 -0.798 0.000 2.287 3 E CA -0.184 55.787 56.400 -0.714 0.000 1.334 3 E CB 0.220 29.623 29.700 -0.495 0.000 1.027 3 E HN -0.099 7.502 8.360 -1.265 0.000 0.793 4 E N 1.720 121.596 120.200 -0.541 0.000 2.253 4 E HA -0.284 nan 4.350 nan 0.000 0.202 4 E C -0.081 176.393 176.600 -0.211 0.000 1.014 4 E CA 2.827 59.035 56.400 -0.320 0.000 0.823 4 E CB -0.174 29.437 29.700 -0.149 0.000 0.736 4 E HN 0.486 8.597 8.360 -0.416 0.000 0.478 5 W N -8.137 113.208 121.300 0.075 0.000 3.316 5 W HA 0.133 nan 4.660 nan 0.000 0.327 5 W C -1.221 175.471 176.519 0.288 0.000 1.232 5 W CA -2.434 54.961 57.345 0.084 0.000 1.805 5 W CB 0.111 29.508 29.460 -0.104 0.000 1.090 5 W HN -0.625 6.740 8.180 -1.268 0.055 0.654 6 Y N 0.747 121.048 120.300 0.002 0.000 2.342 6 Y HA 0.104 nan 4.550 nan 0.000 0.338 6 Y C -1.318 174.675 175.900 0.155 0.000 0.965 6 Y CA -0.634 57.563 58.100 0.162 0.000 1.159 6 Y CB 1.170 39.519 38.460 -0.186 0.000 1.157 6 Y HN -0.209 7.754 8.280 -0.248 0.168 0.486 7 F N 7.351 127.019 119.950 -0.469 0.000 2.704 7 F HA 0.140 nan 4.527 nan 0.000 0.304 7 F C 0.015 175.552 175.800 -0.438 0.000 1.094 7 F CA 0.247 58.047 58.000 -0.334 0.000 1.275 7 F CB 1.006 39.902 39.000 -0.172 0.000 1.073 7 F HN 0.550 8.780 8.300 -0.118 0.000 0.586 8 G N -0.614 107.735 108.800 -0.751 0.000 2.561 8 G HA2 -0.450 nan 3.960 nan 0.000 0.289 8 G HA3 -0.450 nan 3.960 nan 0.000 0.289 8 G C -0.809 174.019 174.900 -0.120 0.000 1.169 8 G CA 0.252 45.093 45.100 -0.432 0.000 0.980 8 G HN -0.727 6.569 8.290 -1.581 0.046 0.550 9 K N 3.095 123.478 120.400 -0.029 0.000 3.165 9 K HA 0.155 nan 4.320 nan 0.000 0.259 9 K C -0.574 176.030 176.600 0.006 0.000 1.282 9 K CA -1.239 55.051 56.287 0.004 0.000 1.259 9 K CB -1.414 31.097 32.500 0.018 0.000 1.546 9 K HN 0.221 8.455 8.250 -0.027 0.000 0.384 10 I N -2.603 117.977 120.570 0.017 0.000 2.713 10 I HA 0.179 nan 4.170 nan 0.000 0.300 10 I C -0.354 175.769 176.117 0.009 0.000 1.009 10 I CA -0.574 60.744 61.300 0.030 0.000 1.305 10 I CB 2.013 40.060 38.000 0.080 0.000 1.430 10 I HN -0.699 7.444 8.210 0.014 0.075 0.546 11 T N -3.275 111.281 114.554 0.003 0.000 2.882 11 T HA 0.104 nan 4.350 nan 0.000 0.287 11 T C 1.022 175.704 174.700 -0.029 0.000 1.014 11 T CA -1.419 60.671 62.100 -0.017 0.000 1.049 11 T CB 1.775 70.634 68.868 -0.015 0.000 1.001 11 T HN -0.108 8.139 8.240 0.011 0.000 0.525 12 R N 3.372 123.832 120.500 -0.067 0.000 2.105 12 R HA -0.431 nan 4.340 nan 0.000 0.239 12 R C 1.617 177.891 176.300 -0.044 0.000 1.135 12 R CA 3.900 59.934 56.100 -0.111 0.000 0.967 12 R CB 0.003 30.173 30.300 -0.216 0.000 0.861 12 R HN 0.361 8.919 8.270 -0.075 -0.333 0.442 13 R N -2.709 117.773 120.500 -0.030 0.000 2.115 13 R HA -0.216 nan 4.340 nan 0.000 0.226 13 R C 2.068 178.370 176.300 0.003 0.000 1.100 13 R CA 2.943 59.038 56.100 -0.009 0.000 0.980 13 R CB -0.909 29.385 30.300 -0.010 0.000 0.875 13 R HN 0.119 8.353 8.270 -0.036 0.014 0.445 14 E N -0.213 119.989 120.200 0.003 0.000 2.076 14 E HA -0.185 nan 4.350 nan 0.000 0.190 14 E C 2.001 178.607 176.600 0.009 0.000 0.979 14 E CA 2.123 58.531 56.400 0.013 0.000 0.807 14 E CB -0.470 29.243 29.700 0.021 0.000 0.761 14 E HN -0.447 7.825 8.360 -0.003 0.085 0.454 15 S N 0.220 115.921 115.700 0.002 0.000 2.359 15 S HA -0.403 nan 4.470 nan 0.000 0.224 15 S C 2.253 176.850 174.600 -0.005 0.000 1.035 15 S CA 3.478 61.662 58.200 -0.026 0.000 1.018 15 S CB -0.181 63.021 63.200 0.004 0.000 0.876 15 S HN 0.173 8.485 8.310 0.004 0.000 0.448 16 E N 1.585 121.813 120.200 0.046 0.000 2.153 16 E HA -0.347 nan 4.350 nan 0.000 0.194 16 E C 2.389 178.995 176.600 0.010 0.000 0.988 16 E CA 2.831 59.255 56.400 0.041 0.000 0.811 16 E CB -0.374 29.367 29.700 0.068 0.000 0.746 16 E HN -0.097 8.297 8.360 0.056 0.000 0.466 17 R N -0.650 119.855 120.500 0.008 0.000 2.153 17 R HA -0.187 nan 4.340 nan 0.000 0.218 17 R C 1.735 178.035 176.300 0.001 0.000 1.072 17 R CA 2.510 58.614 56.100 0.006 0.000 0.990 17 R CB -0.071 30.235 30.300 0.010 0.000 0.889 17 R HN -0.605 7.550 8.270 0.011 0.122 0.452 18 L N -1.330 119.888 121.223 -0.009 0.000 2.068 18 L HA -0.194 nan 4.340 nan 0.000 0.204 18 L C 2.308 179.159 176.870 -0.031 0.000 1.076 18 L CA 2.403 57.236 54.840 -0.013 0.000 0.753 18 L CB 0.209 42.254 42.059 -0.023 0.000 0.910 18 L HN -0.476 7.646 8.230 -0.014 0.100 0.439 19 L N -1.343 119.847 121.223 -0.055 0.000 2.131 19 L HA -0.244 nan 4.340 nan 0.000 0.210 19 L C 1.574 178.427 176.870 -0.028 0.000 1.092 19 L CA 2.451 57.258 54.840 -0.055 0.000 0.759 19 L CB -0.649 41.367 42.059 -0.071 0.000 0.903 19 L HN -0.105 8.087 8.230 -0.062 0.000 0.435 20 L N -3.652 117.562 121.223 -0.015 0.000 2.627 20 L HA -0.089 nan 4.340 nan 0.000 0.233 20 L C 0.119 176.990 176.870 0.002 0.000 1.144 20 L CA -1.320 53.519 54.840 -0.001 0.000 0.892 20 L CB -0.714 41.347 42.059 0.005 0.000 1.039 20 L HN -0.614 7.584 8.230 -0.015 0.023 0.442 21 N N 2.061 120.759 118.700 -0.003 0.000 2.440 21 N HA 0.026 nan 4.740 nan 0.000 0.265 21 N C -0.434 175.072 175.510 -0.006 0.000 1.239 21 N CA -1.517 51.532 53.050 -0.002 0.000 0.909 21 N CB 0.589 39.074 38.487 -0.002 0.000 1.066 21 N HN -0.641 7.649 8.380 -0.008 0.085 0.474 22 P HA -0.036 nan 4.420 nan 0.000 0.231 22 P C -0.112 177.171 177.300 -0.029 0.000 1.158 22 P CA 1.565 64.655 63.100 -0.016 0.000 0.763 22 P CB -0.184 31.508 31.700 -0.013 0.000 0.805 23 E N -2.423 117.764 120.200 -0.022 0.000 2.371 23 E HA -0.136 nan 4.350 nan 0.000 0.194 23 E C 0.322 176.906 176.600 -0.026 0.000 1.012 23 E CA 0.385 56.771 56.400 -0.024 0.000 0.860 23 E CB 0.340 30.032 29.700 -0.014 0.000 0.811 23 E HN -0.446 8.109 8.360 -0.014 -0.203 0.502 24 N N 1.034 119.720 118.700 -0.023 0.000 2.475 24 N HA 0.136 nan 4.740 nan 0.000 0.267 24 N C -1.546 173.942 175.510 -0.036 0.000 1.169 24 N CA -1.201 51.836 53.050 -0.021 0.000 0.947 24 N CB -0.363 38.114 38.487 -0.017 0.000 1.061 24 N HN -0.393 7.817 8.380 -0.021 0.158 0.466 25 P HA -0.018 nan 4.420 nan 0.000 0.271 25 P C -0.963 176.286 177.300 -0.085 0.000 1.233 25 P CA -0.382 62.681 63.100 -0.062 0.000 0.789 25 P CB 0.871 32.545 31.700 -0.043 0.000 0.951 26 R N -0.569 119.844 120.500 -0.146 0.000 2.590 26 R HA -0.360 nan 4.340 nan 0.000 0.274 26 R C 0.831 176.914 176.300 -0.362 0.000 1.061 26 R CA 1.367 57.331 56.100 -0.227 0.000 1.081 26 R CB 0.287 30.435 30.300 -0.253 0.000 0.984 26 R HN 0.198 8.383 8.270 -0.141 0.000 0.448 27 G N 5.171 113.833 108.800 -0.231 0.000 2.175 27 G HA2 -0.436 nan 3.960 nan 0.000 0.244 27 G HA3 -0.436 nan 3.960 nan 0.000 0.244 27 G C -0.454 174.504 174.900 0.097 0.000 0.982 27 G CA 0.086 45.136 45.100 -0.082 0.000 0.641 27 G HN 0.762 8.969 8.290 -0.138 0.000 0.527 28 T N 4.721 119.322 114.554 0.078 0.000 2.930 28 T HA 0.486 nan 4.350 nan 0.000 0.306 28 T C -1.457 173.368 174.700 0.208 0.000 1.045 28 T CA 2.655 64.840 62.100 0.141 0.000 1.134 28 T CB 0.045 68.933 68.868 0.032 0.000 0.961 28 T HN -0.646 7.528 8.240 -0.001 0.066 0.545 29 F N 1.370 121.303 119.950 -0.028 0.000 2.685 29 F HA 1.135 nan 4.527 nan 0.000 0.315 29 F C -3.236 172.529 175.800 -0.057 0.000 1.126 29 F CA -2.700 55.273 58.000 -0.045 0.000 0.950 29 F CB 3.334 42.319 39.000 -0.024 0.000 1.360 29 F HN 0.427 8.769 8.300 0.071 0.000 0.469 30 L N -6.490 114.700 121.223 -0.054 0.000 2.506 30 L HA 0.749 nan 4.340 nan 0.000 0.257 30 L C -2.187 174.762 176.870 0.132 0.000 0.964 30 L CA -0.754 53.986 54.840 -0.166 0.000 0.836 30 L CB 3.296 44.903 42.059 -0.753 0.000 1.384 30 L HN 0.429 8.728 8.230 0.115 0.000 0.410 31 V N 0.904 121.011 119.914 0.321 0.000 2.532 31 V HA 0.739 nan 4.120 nan 0.000 0.295 31 V C -1.346 174.907 176.094 0.264 0.000 1.041 31 V CA -0.932 61.593 62.300 0.374 0.000 0.926 31 V CB 0.545 32.705 31.823 0.562 0.000 0.992 31 V HN 0.948 9.418 8.190 0.467 0.000 0.457 32 R N 3.613 124.259 120.500 0.243 0.000 2.810 32 R HA 0.853 nan 4.340 nan 0.000 0.266 32 R C -1.562 174.899 176.300 0.270 0.000 1.061 32 R CA -2.025 54.146 56.100 0.117 0.000 0.943 32 R CB 2.831 33.166 30.300 0.058 0.000 1.237 32 R HN 0.515 8.969 8.270 0.307 0.000 0.459 33 E N -0.927 119.363 120.200 0.151 0.000 2.319 33 E HA 0.223 nan 4.350 nan 0.000 0.268 33 E C -1.015 175.592 176.600 0.013 0.000 1.050 33 E CA -0.604 55.839 56.400 0.071 0.000 0.878 33 E CB 1.591 31.306 29.700 0.025 0.000 1.066 33 E HN -0.099 8.300 8.360 0.066 0.000 0.406 34 S N 1.388 117.057 115.700 -0.050 0.000 2.565 34 S HA -0.012 nan 4.470 nan 0.000 0.274 34 S C 0.451 175.021 174.600 -0.051 0.000 1.309 34 S CA -0.850 57.327 58.200 -0.039 0.000 1.043 34 S CB 0.809 63.985 63.200 -0.041 0.000 0.939 34 S HN 0.138 8.365 8.310 -0.140 0.000 0.504 35 E N 4.922 125.092 120.200 -0.049 0.000 2.299 35 E HA -0.030 nan 4.350 nan 0.000 0.193 35 E C 0.426 177.002 176.600 -0.040 0.000 0.998 35 E CA 1.791 58.165 56.400 -0.044 0.000 0.851 35 E CB 0.268 29.939 29.700 -0.047 0.000 0.795 35 E HN 0.596 8.921 8.360 -0.057 0.000 0.492 36 T N -5.900 108.629 114.554 -0.042 0.000 3.071 36 T HA 0.236 nan 4.350 nan 0.000 0.239 36 T C 1.439 176.122 174.700 -0.027 0.000 0.997 36 T CA 0.834 62.915 62.100 -0.033 0.000 1.134 36 T CB 0.915 69.762 68.868 -0.035 0.000 0.928 36 T HN -0.700 7.472 8.240 -0.047 0.040 0.453 37 T N 7.366 121.903 114.554 -0.028 0.000 3.579 37 T HA 0.203 nan 4.350 nan 0.000 0.328 37 T C -1.317 173.356 174.700 -0.044 0.000 1.481 37 T CA -0.129 61.957 62.100 -0.024 0.000 1.144 37 T CB -1.229 67.632 68.868 -0.012 0.000 1.205 37 T HN -0.327 7.895 8.240 -0.030 0.000 0.812 38 K N 5.555 125.929 120.400 -0.043 0.000 2.379 38 K HA -0.189 nan 4.320 nan 0.000 0.284 38 K C 0.608 177.173 176.600 -0.059 0.000 1.044 38 K CA 1.566 57.817 56.287 -0.059 0.000 0.974 38 K CB 0.048 32.524 32.500 -0.039 0.000 0.962 38 K HN -0.059 8.144 8.250 -0.032 0.027 0.474 39 G N 2.944 111.682 108.800 -0.103 0.000 2.480 39 G HA2 -0.242 nan 3.960 nan 0.000 0.193 39 G HA3 -0.242 nan 3.960 nan 0.000 0.193 39 G C -1.502 173.306 174.900 -0.153 0.000 1.004 39 G CA -0.363 44.682 45.100 -0.092 0.000 0.696 39 G HN 0.374 8.574 8.290 -0.151 0.000 0.478 40 A N -0.079 122.635 122.820 -0.178 0.000 2.299 40 A HA 0.796 nan 4.320 nan 0.000 0.332 40 A C -1.850 175.534 177.584 -0.332 0.000 1.131 40 A CA -1.444 50.508 52.037 -0.141 0.000 0.844 40 A CB 2.251 21.236 19.000 -0.024 0.000 1.251 40 A HN -0.330 7.663 8.150 -0.144 0.071 0.486 41 Y N -2.346 118.036 120.300 0.136 0.000 2.732 41 Y HA 0.759 nan 4.550 nan 0.000 0.327 41 Y C -0.251 175.723 175.900 0.123 0.000 1.162 41 Y CA -1.523 56.673 58.100 0.160 0.000 1.238 41 Y CB 3.613 42.199 38.460 0.211 0.000 1.443 41 Y HN 0.097 8.565 8.280 0.313 0.000 0.584 42 C N -1.251 118.242 119.300 0.322 0.000 2.752 42 C HA 0.462 nan 4.460 nan 0.000 0.360 42 C C -2.154 172.973 174.990 0.228 0.000 1.081 42 C CA -0.026 59.127 59.018 0.225 0.000 1.272 42 C CB 2.910 30.750 27.740 0.166 0.000 1.754 42 C HN 0.361 8.841 8.230 0.416 0.000 0.483 43 L N 6.453 127.801 121.223 0.208 0.000 2.259 43 L HA 0.530 nan 4.340 nan 0.000 0.288 43 L C -2.107 174.869 176.870 0.177 0.000 1.051 43 L CA -0.982 53.971 54.840 0.189 0.000 0.824 43 L CB 1.760 43.899 42.059 0.134 0.000 1.206 43 L HN 0.832 9.193 8.230 0.218 0.000 0.429 44 S N 8.614 124.390 115.700 0.128 0.000 2.429 44 S HA 0.620 nan 4.470 nan 0.000 0.302 44 S C -2.277 172.326 174.600 0.005 0.000 1.115 44 S CA -0.250 57.946 58.200 -0.007 0.000 1.095 44 S CB 0.833 64.054 63.200 0.035 0.000 0.987 44 S HN 0.500 8.895 8.310 0.141 0.000 0.474 45 V N 4.350 124.231 119.914 -0.054 0.000 2.789 45 V HA 0.963 nan 4.120 nan 0.000 0.311 45 V C -2.637 173.436 176.094 -0.035 0.000 1.073 45 V CA -2.642 59.678 62.300 0.033 0.000 0.921 45 V CB 4.284 36.177 31.823 0.117 0.000 1.009 45 V HN 0.519 8.596 8.190 -0.188 0.000 0.426 46 S N 5.419 121.112 115.700 -0.012 0.000 2.525 46 S HA 0.722 nan 4.470 nan 0.000 0.278 46 S C -1.514 173.081 174.600 -0.009 0.000 1.234 46 S CA -1.300 56.884 58.200 -0.027 0.000 1.058 46 S CB 1.283 64.472 63.200 -0.018 0.000 0.983 46 S HN 0.647 8.969 8.310 0.020 0.000 0.495 47 D N 3.492 123.897 120.400 0.008 0.000 2.450 47 D HA 0.442 nan 4.640 nan 0.000 0.238 47 D C -2.402 173.969 176.300 0.118 0.000 1.020 47 D CA -1.534 52.494 54.000 0.046 0.000 1.010 47 D CB 4.289 45.109 40.800 0.034 0.000 1.342 47 D HN 0.662 9.026 8.370 -0.009 0.000 0.530 48 F N -0.676 119.264 119.950 -0.017 0.000 2.574 48 F HA 0.387 nan 4.527 nan 0.000 0.313 48 F C -2.683 173.121 175.800 0.006 0.000 1.130 48 F CA -1.281 56.713 58.000 -0.010 0.000 0.936 48 F CB 4.160 43.151 39.000 -0.015 0.000 1.219 48 F HN 0.123 8.526 8.300 0.171 0.000 0.445 49 D N 3.757 123.641 120.400 -0.861 0.000 2.756 49 D HA 0.336 nan 4.640 nan 0.000 0.226 49 D C -1.216 174.507 176.300 -0.961 0.000 1.186 49 D CA -1.510 52.107 54.000 -0.638 0.000 0.845 49 D CB 2.863 43.497 40.800 -0.276 0.000 1.610 49 D HN -0.163 7.626 8.370 -0.969 0.000 0.465 50 N N -0.342 118.047 118.700 -0.518 0.000 2.521 50 N HA -0.205 nan 4.740 nan 0.000 0.188 50 N C -0.173 175.216 175.510 -0.202 0.000 1.146 50 N CA 1.030 53.874 53.050 -0.343 0.000 0.893 50 N CB -0.258 38.227 38.487 -0.003 0.000 0.975 50 N HN 0.427 8.650 8.380 -0.261 0.000 0.451 51 A N 0.909 123.614 122.820 -0.193 0.000 1.874 51 A HA -0.047 nan 4.320 nan 0.000 0.214 51 A C 1.187 178.696 177.584 -0.126 0.000 1.189 51 A CA 1.935 53.901 52.037 -0.118 0.000 0.615 51 A CB 0.451 19.397 19.000 -0.091 0.000 0.830 51 A HN -0.108 8.022 8.150 -0.218 -0.110 0.443 52 K N -3.276 117.019 120.400 -0.176 0.000 2.356 52 K HA 0.032 nan 4.320 nan 0.000 0.195 52 K C 0.490 177.000 176.600 -0.150 0.000 1.037 52 K CA -0.223 55.981 56.287 -0.137 0.000 1.014 52 K CB 0.704 33.131 32.500 -0.122 0.000 0.815 52 K HN -0.232 8.210 8.250 -0.232 -0.331 0.507 53 G N -0.051 108.573 108.800 -0.294 0.000 2.562 53 G HA2 -0.348 nan 3.960 nan 0.000 0.250 53 G HA3 -0.348 nan 3.960 nan 0.000 0.250 53 G C -1.279 173.564 174.900 -0.096 0.000 1.269 53 G CA -0.514 44.466 45.100 -0.200 0.000 0.919 53 G HN -0.319 7.718 8.290 -0.422 0.000 0.574 54 L N 1.661 123.013 121.223 0.214 0.000 2.534 54 L HA -0.094 nan 4.340 nan 0.000 0.271 54 L C -0.075 176.832 176.870 0.062 0.000 1.178 54 L CA 1.040 56.005 54.840 0.207 0.000 0.907 54 L CB -0.537 41.619 42.059 0.162 0.000 1.164 54 L HN 0.167 8.549 8.230 0.254 0.000 0.482 55 N N 1.542 120.259 118.700 0.028 0.000 2.732 55 N HA 0.261 nan 4.740 nan 0.000 0.259 55 N C -2.474 173.009 175.510 -0.046 0.000 1.402 55 N CA -0.798 52.242 53.050 -0.017 0.000 0.829 55 N CB 3.487 41.950 38.487 -0.040 0.000 1.495 55 N HN 0.343 8.753 8.380 0.050 0.000 0.511 56 V N -0.458 119.402 119.914 -0.091 0.000 2.628 56 V HA 0.492 nan 4.120 nan 0.000 0.306 56 V C -0.137 175.769 176.094 -0.313 0.000 1.045 56 V CA -1.220 60.962 62.300 -0.196 0.000 0.905 56 V CB 1.767 33.456 31.823 -0.223 0.000 0.997 56 V HN 0.141 8.287 8.190 -0.072 0.000 0.436 57 K N 3.503 123.660 120.400 -0.405 0.000 2.270 57 K HA 0.476 nan 4.320 nan 0.000 0.255 57 K C -1.427 174.709 176.600 -0.773 0.000 0.936 57 K CA -2.590 53.385 56.287 -0.521 0.000 0.809 57 K CB 2.313 34.535 32.500 -0.462 0.000 1.131 57 K HN 0.486 8.542 8.250 -0.324 0.000 0.427 58 H N 2.184 120.996 119.070 -0.430 0.000 2.481 58 H HA 0.424 nan 4.556 nan 0.000 0.333 58 H C -0.808 174.257 175.328 -0.438 0.000 1.066 58 H CA -0.895 54.967 56.048 -0.310 0.000 1.209 58 H CB 1.226 30.896 29.762 -0.153 0.000 1.445 58 H HN 0.310 8.341 8.280 -0.415 0.000 0.488 59 Y N 3.410 123.756 120.300 0.077 0.000 2.328 59 Y HA 0.110 nan 4.550 nan 0.000 0.336 59 Y C -1.314 174.622 175.900 0.060 0.000 0.960 59 Y CA -1.526 56.596 58.100 0.036 0.000 1.134 59 Y CB 2.167 40.604 38.460 -0.038 0.000 1.166 59 Y HN 0.770 8.999 8.280 0.093 0.107 0.464 60 K N 4.086 124.598 120.400 0.186 0.000 2.368 60 K HA 0.107 nan 4.320 nan 0.000 0.282 60 K C -0.970 175.712 176.600 0.136 0.000 1.035 60 K CA -0.240 56.130 56.287 0.138 0.000 0.973 60 K CB 0.574 33.129 32.500 0.092 0.000 0.957 60 K HN 0.330 8.686 8.250 0.178 0.000 0.474 61 I N 6.997 127.663 120.570 0.160 0.000 2.377 61 I HA 0.189 nan 4.170 nan 0.000 0.293 61 I C -1.205 174.991 176.117 0.131 0.000 0.987 61 I CA -0.995 60.392 61.300 0.146 0.000 1.185 61 I CB 1.797 39.924 38.000 0.212 0.000 1.341 61 I HN 0.280 8.479 8.210 0.202 0.132 0.455 62 R N 5.863 126.289 120.500 -0.123 0.000 2.637 62 R HA 0.484 nan 4.340 nan 0.000 0.291 62 R C -2.003 174.171 176.300 -0.211 0.000 0.963 62 R CA -1.763 54.215 56.100 -0.203 0.000 0.901 62 R CB 3.222 33.265 30.300 -0.428 0.000 1.160 62 R HN 0.684 8.664 8.270 -0.306 0.107 0.457 63 K N 2.283 122.645 120.400 -0.063 0.000 2.159 63 K HA 0.383 nan 4.320 nan 0.000 0.266 63 K C -0.845 175.674 176.600 -0.136 0.000 0.975 63 K CA -0.970 55.174 56.287 -0.239 0.000 0.865 63 K CB 1.235 33.620 32.500 -0.191 0.000 1.087 63 K HN 0.193 8.446 8.250 0.006 0.000 0.446 64 L N 4.406 125.538 121.223 -0.152 0.000 2.399 64 L HA 0.221 nan 4.340 nan 0.000 0.266 64 L C 1.360 178.185 176.870 -0.074 0.000 1.114 64 L CA -1.612 53.211 54.840 -0.028 0.000 0.804 64 L CB 0.382 42.453 42.059 0.020 0.000 1.146 64 L HN 0.761 8.705 8.230 -0.307 0.102 0.451 65 D N 1.852 122.240 120.400 -0.021 0.000 2.133 65 D HA -0.272 nan 4.640 nan 0.000 0.195 65 D C 0.024 176.309 176.300 -0.025 0.000 0.997 65 D CA 2.639 56.628 54.000 -0.017 0.000 0.840 65 D CB -0.217 40.582 40.800 -0.001 0.000 0.947 65 D HN 0.374 8.748 8.370 0.006 0.000 0.452 66 S N -1.757 113.929 115.700 -0.023 0.000 2.859 66 S HA -0.027 nan 4.470 nan 0.000 0.245 66 S C 0.672 175.249 174.600 -0.038 0.000 1.008 66 S CA -0.452 57.735 58.200 -0.022 0.000 1.089 66 S CB -0.511 62.681 63.200 -0.013 0.000 0.798 66 S HN -0.148 8.147 8.310 -0.014 0.007 0.477 67 G N 2.305 111.059 108.800 -0.078 0.000 2.990 67 G HA2 -0.369 nan 3.960 nan 0.000 0.225 67 G HA3 -0.369 nan 3.960 nan 0.000 0.225 67 G C 0.127 174.862 174.900 -0.275 0.000 1.304 67 G CA 0.425 45.452 45.100 -0.123 0.000 0.816 67 G HN -0.168 7.891 8.290 -0.079 0.183 0.528 68 G N 1.536 110.252 108.800 -0.139 0.000 2.720 68 G HA2 -0.025 nan 3.960 nan 0.000 0.237 68 G HA3 -0.025 nan 3.960 nan 0.000 0.237 68 G C -2.033 172.753 174.900 -0.191 0.000 1.239 68 G CA -0.035 45.036 45.100 -0.049 0.000 0.847 68 G HN -0.555 7.620 8.290 -0.064 0.076 0.593 69 F N -1.268 118.804 119.950 0.203 0.000 2.563 69 F HA 0.867 nan 4.527 nan 0.000 0.316 69 F C -1.431 174.558 175.800 0.314 0.000 1.076 69 F CA -1.348 56.752 58.000 0.165 0.000 0.921 69 F CB 3.968 43.025 39.000 0.096 0.000 1.209 69 F HN 0.434 9.040 8.300 0.511 0.000 0.462 70 Y N -4.291 116.240 120.300 0.384 0.000 2.592 70 Y HA 0.568 nan 4.550 nan 0.000 0.334 70 Y C -1.951 174.105 175.900 0.260 0.000 1.136 70 Y CA -1.182 57.114 58.100 0.327 0.000 1.042 70 Y CB 2.015 40.570 38.460 0.159 0.000 1.325 70 Y HN 0.717 8.906 8.280 -0.151 0.000 0.457 71 I N 0.128 120.908 120.570 0.350 0.000 2.810 71 I HA 0.046 nan 4.170 nan 0.000 0.262 71 I C 0.168 176.488 176.117 0.338 0.000 1.131 71 I CA 1.596 63.032 61.300 0.228 0.000 1.453 71 I CB 0.864 38.911 38.000 0.078 0.000 1.161 71 I HN 0.611 9.111 8.210 0.483 0.000 0.444 72 T N 0.094 114.873 114.554 0.374 0.000 2.823 72 T HA 0.328 nan 4.350 nan 0.000 0.279 72 T C 0.395 175.199 174.700 0.173 0.000 0.998 72 T CA -1.413 60.843 62.100 0.260 0.000 0.994 72 T CB 1.263 70.213 68.868 0.136 0.000 0.960 72 T HN -0.223 8.249 8.240 0.387 0.000 0.448 73 S N 3.175 118.806 115.700 -0.115 0.000 2.515 73 S HA -0.254 nan 4.470 nan 0.000 0.231 73 S C 0.348 174.743 174.600 -0.341 0.000 0.987 73 S CA 2.048 59.864 58.200 -0.639 0.000 0.936 73 S CB -0.142 62.686 63.200 -0.620 0.000 0.766 73 S HN 0.361 8.664 8.310 -0.011 0.000 0.528 74 R N -0.470 119.929 120.500 -0.168 0.000 2.062 74 R HA -0.042 nan 4.340 nan 0.000 0.229 74 R C 0.619 176.811 176.300 -0.181 0.000 1.128 74 R CA 1.044 57.061 56.100 -0.139 0.000 0.960 74 R CB 0.027 30.281 30.300 -0.075 0.000 0.855 74 R HN -0.263 7.900 8.270 -0.099 0.048 0.432 75 T N 3.404 117.857 114.554 -0.168 0.000 2.832 75 T HA 0.251 nan 4.350 nan 0.000 0.313 75 T C -1.678 172.763 174.700 -0.433 0.000 1.035 75 T CA -0.006 61.886 62.100 -0.346 0.000 0.950 75 T CB -0.113 68.599 68.868 -0.260 0.000 0.984 75 T HN -0.500 7.607 8.240 -0.077 0.087 0.486 76 Q N 4.364 123.817 119.800 -0.579 0.000 2.345 76 Q HA 0.565 nan 4.340 nan 0.000 0.268 76 Q C -0.995 174.594 176.000 -0.684 0.000 1.054 76 Q CA -1.441 54.131 55.803 -0.384 0.000 0.835 76 Q CB 3.347 32.000 28.738 -0.142 0.000 1.339 76 Q HN 0.150 8.090 8.270 -0.550 0.000 0.447 77 F N 0.359 120.365 119.950 0.092 0.000 2.563 77 F HA 0.324 nan 4.527 nan 0.000 0.316 77 F C 0.314 176.203 175.800 0.148 0.000 1.076 77 F CA -1.433 56.610 58.000 0.071 0.000 0.921 77 F CB 3.003 42.035 39.000 0.054 0.000 1.209 77 F HN 0.598 9.096 8.300 0.330 0.000 0.462 78 S N 1.752 117.625 115.700 0.289 0.000 2.428 78 S HA -0.198 nan 4.470 nan 0.000 0.230 78 S C -0.673 174.142 174.600 0.359 0.000 1.014 78 S CA 2.627 60.977 58.200 0.249 0.000 0.957 78 S CB 0.266 63.559 63.200 0.155 0.000 0.784 78 S HN 0.395 9.118 8.310 0.234 -0.273 0.499 79 S N -4.703 111.181 115.700 0.307 0.000 2.661 79 S HA 0.152 nan 4.470 nan 0.000 0.285 79 S C -0.136 174.381 174.600 -0.137 0.000 1.138 79 S CA -1.858 56.444 58.200 0.169 0.000 0.855 79 S CB 3.300 66.555 63.200 0.092 0.000 1.136 79 S HN -0.936 7.536 8.310 0.271 0.000 0.484 80 L N 0.620 121.523 121.223 -0.534 0.000 2.131 80 L HA -0.322 nan 4.340 nan 0.000 0.210 80 L C 1.798 178.438 176.870 -0.384 0.000 1.092 80 L CA 2.999 57.493 54.840 -0.577 0.000 0.759 80 L CB -0.238 41.470 42.059 -0.586 0.000 0.903 80 L HN 0.604 8.444 8.230 -0.650 0.000 0.435 81 Q N -0.979 118.769 119.800 -0.086 0.000 2.123 81 Q HA -0.251 nan 4.340 nan 0.000 0.199 81 Q C 2.163 178.108 176.000 -0.092 0.000 0.966 81 Q CA 2.912 58.739 55.803 0.039 0.000 0.845 81 Q CB -0.669 28.195 28.738 0.210 0.000 0.907 81 Q HN 0.361 8.596 8.270 -0.026 0.020 0.439 82 Q N 0.135 119.889 119.800 -0.077 0.000 2.050 82 Q HA -0.360 nan 4.340 nan 0.000 0.202 82 Q C 2.444 178.236 176.000 -0.346 0.000 0.980 82 Q CA 2.910 58.674 55.803 -0.064 0.000 0.840 82 Q CB -0.148 28.662 28.738 0.120 0.000 0.898 82 Q HN -0.668 7.584 8.270 -0.031 0.000 0.424 83 L N -0.218 120.578 121.223 -0.711 0.000 1.971 83 L HA -0.458 nan 4.340 nan 0.000 0.215 83 L C 1.635 178.126 176.870 -0.631 0.000 1.072 83 L CA 3.589 57.669 54.840 -1.266 0.000 0.758 83 L CB 0.001 41.574 42.059 -0.810 0.000 0.889 83 L HN -0.428 7.528 8.230 -0.456 0.000 0.433 84 V N -2.577 117.022 119.914 -0.524 0.000 2.392 84 V HA -0.539 nan 4.120 nan 0.000 0.249 84 V C 1.744 177.639 176.094 -0.331 0.000 1.059 84 V CA 3.841 65.844 62.300 -0.496 0.000 1.051 84 V CB -1.203 30.130 31.823 -0.817 0.000 0.658 84 V HN -0.212 7.632 8.190 -0.577 0.000 0.455 85 A N -0.997 121.673 122.820 -0.250 0.000 1.898 85 A HA -0.310 nan 4.320 nan 0.000 0.216 85 A C 1.478 178.958 177.584 -0.173 0.000 1.181 85 A CA 3.104 55.051 52.037 -0.150 0.000 0.620 85 A CB -0.669 18.287 19.000 -0.075 0.000 0.819 85 A HN -0.531 7.335 8.150 -0.277 0.117 0.442 86 Y N -0.119 119.972 120.300 -0.348 0.000 2.089 86 Y HA -0.497 nan 4.550 nan 0.000 0.282 86 Y C 1.833 177.436 175.900 -0.496 0.000 1.139 86 Y CA 4.441 62.293 58.100 -0.413 0.000 1.123 86 Y CB 0.268 38.487 38.460 -0.402 0.000 0.980 86 Y HN -0.388 7.795 8.280 -0.162 0.000 0.493 87 Y N -5.115 115.133 120.300 -0.087 0.000 2.651 87 Y HA -0.306 nan 4.550 nan 0.000 0.296 87 Y C 1.903 177.628 175.900 -0.291 0.000 1.150 87 Y CA 2.542 60.533 58.100 -0.182 0.000 1.348 87 Y CB -1.287 37.058 38.460 -0.192 0.000 0.983 87 Y HN -0.184 7.981 8.280 -0.192 0.000 0.555 88 S N -1.275 114.299 115.700 -0.211 0.000 2.486 88 S HA -0.014 nan 4.470 nan 0.000 0.220 88 S C 1.288 175.752 174.600 -0.226 0.000 1.011 88 S CA 2.836 60.917 58.200 -0.198 0.000 0.921 88 S CB -0.555 62.545 63.200 -0.167 0.000 0.785 88 S HN -0.524 7.471 8.310 -0.236 0.174 0.517 89 K N 0.179 120.335 120.400 -0.406 0.000 2.044 89 K HA -0.034 nan 4.320 nan 0.000 0.204 89 K C 0.323 176.640 176.600 -0.471 0.000 1.049 89 K CA 1.598 57.583 56.287 -0.503 0.000 0.945 89 K CB 0.684 32.687 32.500 -0.828 0.000 0.724 89 K HN -0.278 7.576 8.250 -0.472 0.112 0.440 90 H N -6.044 112.861 119.070 -0.274 0.000 3.014 90 H HA 0.220 nan 4.556 nan 0.000 0.337 90 H C -1.090 174.160 175.328 -0.130 0.000 1.320 90 H CA -1.446 54.474 56.048 -0.213 0.000 1.128 90 H CB 1.287 30.903 29.762 -0.242 0.000 1.862 90 H HN -0.428 7.346 8.280 -0.842 0.000 0.536 91 A N -1.643 121.237 122.820 0.100 0.000 2.016 91 A HA -0.125 nan 4.320 nan 0.000 0.217 91 A C -0.062 177.643 177.584 0.201 0.000 1.162 91 A CA 1.344 53.442 52.037 0.102 0.000 0.662 91 A CB 0.105 19.106 19.000 0.002 0.000 0.812 91 A HN 0.433 8.618 8.150 0.059 0.000 0.450 92 D N -3.301 117.188 120.400 0.148 0.000 2.903 92 D HA -0.347 nan 4.640 nan 0.000 0.210 92 D C 0.078 176.493 176.300 0.192 0.000 1.263 92 D CA 0.782 54.879 54.000 0.161 0.000 0.661 92 D CB -0.953 39.999 40.800 0.253 0.000 0.936 92 D HN 0.099 8.466 8.370 0.058 0.037 0.392 93 G N -3.356 105.494 108.800 0.084 0.000 2.238 93 G HA2 -0.319 nan 3.960 nan 0.000 0.217 93 G HA3 -0.319 nan 3.960 nan 0.000 0.217 93 G C -0.579 174.310 174.900 -0.019 0.000 0.996 93 G CA -0.328 44.798 45.100 0.044 0.000 0.632 93 G HN -0.021 8.302 8.290 0.055 0.000 0.503 94 L N 0.115 121.293 121.223 -0.075 0.000 2.469 94 L HA 0.454 nan 4.340 nan 0.000 0.253 94 L C 1.498 178.377 176.870 0.016 0.000 1.143 94 L CA -0.625 54.111 54.840 -0.172 0.000 0.804 94 L CB 1.212 43.037 42.059 -0.389 0.000 1.214 94 L HN -0.503 7.537 8.230 -0.012 0.183 0.476 95 C N -2.463 116.911 119.300 0.125 0.000 2.425 95 C HA -0.158 nan 4.460 nan 0.000 0.277 95 C C -0.573 174.516 174.990 0.164 0.000 1.280 95 C CA 1.031 60.141 59.018 0.152 0.000 1.744 95 C CB -0.095 27.758 27.740 0.188 0.000 1.989 95 C HN 0.032 8.390 8.230 0.213 0.000 0.491 96 H N -1.781 117.309 119.070 0.033 0.000 3.060 96 H HA 0.065 nan 4.556 nan 0.000 0.330 96 H C -2.233 173.091 175.328 -0.007 0.000 1.305 96 H CA -1.347 54.714 56.048 0.023 0.000 1.209 96 H CB 2.189 31.974 29.762 0.038 0.000 1.913 96 H HN -0.720 7.627 8.280 0.142 0.019 0.534 97 R N 2.110 122.605 120.500 -0.008 0.000 2.640 97 R HA -0.130 nan 4.340 nan 0.000 0.270 97 R C -0.227 176.149 176.300 0.127 0.000 1.024 97 R CA 0.468 56.587 56.100 0.032 0.000 1.085 97 R CB 0.392 30.651 30.300 -0.067 0.000 0.963 97 R HN 0.078 8.135 8.270 -0.355 0.000 0.426 98 L N 5.607 126.782 121.223 -0.080 0.000 2.410 98 L HA -0.023 nan 4.340 nan 0.000 0.273 98 L C 0.174 177.008 176.870 -0.059 0.000 1.152 98 L CA 0.791 55.487 54.840 -0.240 0.000 0.855 98 L CB -0.064 41.475 42.059 -0.867 0.000 1.129 98 L HN 0.447 8.490 8.230 -0.124 0.112 0.463 99 T N 0.085 114.707 114.554 0.113 0.000 3.479 99 T HA 0.109 nan 4.350 nan 0.000 0.197 99 T C 0.343 175.213 174.700 0.284 0.000 0.912 99 T CA -0.690 61.509 62.100 0.164 0.000 1.281 99 T CB 0.792 69.732 68.868 0.120 0.000 1.588 99 T HN 0.624 8.836 8.240 0.159 0.123 0.389 100 N N 1.819 120.670 118.700 0.253 0.000 2.515 100 N HA 0.138 nan 4.740 nan 0.000 0.279 100 N C -0.725 174.859 175.510 0.125 0.000 1.164 100 N CA -0.479 52.687 53.050 0.193 0.000 0.982 100 N CB 1.126 39.665 38.487 0.087 0.000 1.170 100 N HN 0.106 8.601 8.380 0.192 0.000 0.474 101 V N 0.826 120.709 119.914 -0.052 0.000 2.614 101 V HA 0.133 nan 4.120 nan 0.000 0.291 101 V C 0.401 176.412 176.094 -0.139 0.000 1.049 101 V CA 0.089 62.197 62.300 -0.320 0.000 1.038 101 V CB 0.230 31.999 31.823 -0.090 0.000 0.980 101 V HN -0.054 8.166 8.190 0.050 0.000 0.481 102 C N 9.463 128.653 119.300 -0.185 0.000 2.648 102 C HA 0.191 nan 4.460 nan 0.000 0.415 102 C C -1.129 173.933 174.990 0.121 0.000 1.366 102 C CA -1.384 57.587 59.018 -0.078 0.000 1.756 102 C CB -0.452 27.127 27.740 -0.267 0.000 2.549 102 C HN 0.299 8.315 8.230 -0.356 0.000 0.597 103 P HA 0.156 nan 4.420 nan 0.000 0.271 103 P C -0.943 176.451 177.300 0.156 0.000 1.244 103 P CA 1.463 64.625 63.100 0.103 0.000 0.793 103 P CB 0.257 31.985 31.700 0.046 0.000 0.984 104 T N 0.000 114.605 114.554 0.086 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.132 62.100 0.053 0.000 1.349 104 T CB 0.000 68.907 68.868 0.064 0.000 0.612 104 T HN 0.000 8.270 8.240 0.050 0.000 0.658