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 2eik_1_E DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.337 175.328 0.015 0.000 0.993 5 H CA 0.000 56.052 56.048 0.006 0.000 1.023 5 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 6 E N 0.300 120.610 120.200 0.183 0.000 2.422 6 E HA 0.408 4.758 4.350 -0.000 0.000 0.280 6 E C -0.726 175.915 176.600 0.068 0.000 1.091 6 E CA -0.607 55.854 56.400 0.102 0.000 0.849 6 E CB 2.196 31.960 29.700 0.106 0.000 1.353 6 E HN 0.398 nan 8.360 nan 0.000 0.449 7 T N -1.187 113.404 114.554 0.062 0.000 2.828 7 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 7 T C 0.415 175.154 174.700 0.065 0.000 1.019 7 T CA 0.011 62.139 62.100 0.046 0.000 1.031 7 T CB 0.661 69.555 68.868 0.043 0.000 1.001 7 T HN 0.414 nan 8.240 nan 0.000 0.531 8 D N 0.921 121.344 120.400 0.039 0.000 2.123 8 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 8 D C 1.982 178.370 176.300 0.147 0.000 0.992 8 D CA 1.425 55.460 54.000 0.060 0.000 0.833 8 D CB -0.210 40.602 40.800 0.020 0.000 0.954 8 D HN 0.737 nan 8.370 nan 0.000 0.455 9 E N 0.638 120.900 120.200 0.104 0.000 2.110 9 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 9 E C 1.980 178.649 176.600 0.115 0.000 0.988 9 E CA 0.796 57.259 56.400 0.105 0.000 0.804 9 E CB -0.102 29.639 29.700 0.069 0.000 0.745 9 E HN 0.444 nan 8.360 nan 0.000 0.458 10 E N -0.498 119.770 120.200 0.114 0.000 2.107 10 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 10 E C 1.751 178.425 176.600 0.122 0.000 0.982 10 E CA 0.613 57.069 56.400 0.095 0.000 0.809 10 E CB -0.183 29.564 29.700 0.078 0.000 0.756 10 E HN 0.246 nan 8.360 nan 0.000 0.459 11 F N 2.536 122.504 119.950 0.030 0.000 2.075 11 F HA -0.231 4.296 4.527 0.000 0.000 0.297 11 F C 1.728 177.631 175.800 0.172 0.000 1.113 11 F CA 1.703 59.742 58.000 0.065 0.000 1.218 11 F CB -0.044 38.967 39.000 0.018 0.000 0.984 11 F HN -0.122 nan 8.300 nan 0.000 0.472 12 D N 0.728 121.299 120.400 0.286 0.000 2.123 12 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 12 D C 2.367 178.735 176.300 0.113 0.000 0.992 12 D CA 1.594 55.714 54.000 0.200 0.000 0.833 12 D CB -0.789 40.144 40.800 0.223 0.000 0.954 12 D HN 0.422 nan 8.370 nan 0.000 0.455 13 A N 0.947 123.814 122.820 0.079 0.000 1.902 13 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 13 A C 2.185 179.764 177.584 -0.009 0.000 1.181 13 A CA 1.426 53.491 52.037 0.046 0.000 0.623 13 A CB -0.478 18.544 19.000 0.037 0.000 0.818 13 A HN 0.078 nan 8.150 nan 0.000 0.443 14 R N -1.459 118.987 120.500 -0.090 0.000 2.091 14 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 14 R C 1.967 178.064 176.300 -0.339 0.000 1.136 14 R CA 2.046 58.006 56.100 -0.233 0.000 0.959 14 R CB -0.368 29.728 30.300 -0.339 0.000 0.856 14 R HN 0.728 nan 8.270 nan 0.000 0.437 15 W N -0.352 120.818 121.300 -0.217 0.000 2.453 15 W HA -0.068 4.592 4.660 -0.000 0.000 0.289 15 W C 2.236 178.790 176.519 0.059 0.000 1.215 15 W CA 0.354 57.597 57.345 -0.171 0.000 1.297 15 W CB -0.249 29.061 29.460 -0.250 0.000 1.113 15 W HN -0.142 nan 8.180 nan 0.000 0.551 16 V N -0.033 120.042 119.914 0.267 0.000 2.295 16 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 16 V C 2.096 178.302 176.094 0.186 0.000 1.049 16 V CA 2.399 64.852 62.300 0.256 0.000 1.024 16 V CB -1.234 30.689 31.823 0.166 0.000 0.648 16 V HN 0.150 nan 8.190 nan 0.000 0.447 17 T N -1.034 113.572 114.554 0.086 0.000 2.788 17 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 17 T C 1.684 176.389 174.700 0.008 0.000 1.044 17 T CA 2.008 64.127 62.100 0.032 0.000 1.139 17 T CB -0.372 68.487 68.868 -0.015 0.000 0.867 17 T HN 0.601 nan 8.240 nan 0.000 0.454 18 Y N 0.815 121.012 120.300 -0.172 0.000 2.114 18 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 18 Y C 1.797 177.580 175.900 -0.194 0.000 1.143 18 Y CA 1.351 59.269 58.100 -0.304 0.000 1.135 18 Y CB -0.502 37.575 38.460 -0.639 0.000 0.980 18 Y HN 0.237 nan 8.280 nan 0.000 0.499 19 F N -0.123 119.967 119.950 0.234 0.000 2.456 19 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 19 F C 1.792 177.617 175.800 0.041 0.000 1.104 19 F CA 0.596 58.691 58.000 0.159 0.000 1.435 19 F CB -0.201 38.946 39.000 0.245 0.000 1.078 19 F HN 0.080 nan 8.300 nan 0.000 0.546 20 N N 0.674 119.487 118.700 0.188 0.000 2.467 20 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 20 N C 0.454 175.984 175.510 0.033 0.000 1.106 20 N CA 0.299 53.412 53.050 0.104 0.000 0.892 20 N CB -0.168 38.373 38.487 0.090 0.000 0.969 20 N HN 0.136 nan 8.380 nan 0.000 0.454 21 K N 2.069 122.454 120.400 -0.025 0.000 2.437 21 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 21 K C -1.649 174.936 176.600 -0.025 0.000 1.073 21 K CA -1.004 55.247 56.287 -0.060 0.000 1.105 21 K CB 0.965 33.376 32.500 -0.148 0.000 0.881 21 K HN -0.080 nan 8.250 nan 0.000 0.475 22 P HA -0.210 nan 4.420 nan 0.000 0.216 22 P C 0.047 177.347 177.300 0.000 0.000 1.157 22 P CA 1.493 64.594 63.100 0.000 0.000 0.880 22 P CB 0.091 31.790 31.700 -0.002 0.000 0.791 23 D N -0.961 119.431 120.400 -0.012 0.000 2.434 23 D HA 0.013 4.653 4.640 -0.000 0.000 0.232 23 D C 0.551 176.845 176.300 -0.011 0.000 1.166 23 D CA -0.480 53.515 54.000 -0.008 0.000 0.830 23 D CB -1.154 39.639 40.800 -0.012 0.000 0.960 23 D HN 0.205 nan 8.370 nan 0.000 0.497 24 I N 2.047 122.607 120.570 -0.017 0.000 2.683 24 I HA -0.069 4.101 4.170 -0.000 0.000 0.286 24 I C -0.026 176.113 176.117 0.036 0.000 1.175 24 I CA -0.180 61.106 61.300 -0.024 0.000 1.429 24 I CB 0.366 38.347 38.000 -0.031 0.000 1.371 24 I HN -0.007 nan 8.210 nan 0.000 0.569 25 D N 6.020 126.459 120.400 0.065 0.000 2.466 25 D HA 0.342 4.982 4.640 -0.000 0.000 0.262 25 D C 0.850 177.241 176.300 0.151 0.000 1.177 25 D CA -0.107 53.953 54.000 0.102 0.000 1.035 25 D CB 1.030 41.890 40.800 0.101 0.000 1.105 25 D HN 0.515 nan 8.370 nan 0.000 0.551 26 A N -0.304 122.606 122.820 0.151 0.000 1.883 26 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 26 A C 1.979 179.684 177.584 0.201 0.000 1.186 26 A CA 1.678 53.806 52.037 0.153 0.000 0.624 26 A CB -1.595 17.480 19.000 0.125 0.000 0.822 26 A HN 0.790 nan 8.150 nan 0.000 0.444 27 W N 0.801 122.137 121.300 0.060 0.000 2.335 27 W HA -0.199 4.461 4.660 0.000 0.000 0.311 27 W C 2.023 178.604 176.519 0.103 0.000 1.213 27 W CA 2.026 59.412 57.345 0.068 0.000 1.274 27 W CB -0.072 29.417 29.460 0.048 0.000 1.148 27 W HN 0.477 nan 8.180 nan 0.000 0.498 28 E N -0.086 120.409 120.200 0.493 0.000 2.204 28 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 28 E C 1.974 178.740 176.600 0.276 0.000 0.989 28 E CA 1.281 57.905 56.400 0.373 0.000 0.824 28 E CB -0.461 29.383 29.700 0.240 0.000 0.756 28 E HN 0.301 nan 8.360 nan 0.000 0.477 29 L N 1.196 122.565 121.223 0.243 0.000 2.027 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 29 L C 2.097 179.121 176.870 0.256 0.000 1.074 29 L CA 1.688 56.730 54.840 0.337 0.000 0.745 29 L CB -0.115 42.081 42.059 0.227 0.000 0.898 29 L HN -0.111 nan 8.230 nan 0.000 0.433 30 R N -0.309 120.229 120.500 0.064 0.000 2.073 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 30 R C 2.335 178.554 176.300 -0.135 0.000 1.134 30 R CA 1.528 57.599 56.100 -0.048 0.000 0.952 30 R CB -0.476 29.750 30.300 -0.122 0.000 0.850 30 R HN 0.225 nan 8.270 nan 0.000 0.433 31 K N 0.649 120.852 120.400 -0.330 0.000 2.032 31 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 31 K C 2.007 178.543 176.600 -0.106 0.000 1.048 31 K CA 1.884 57.922 56.287 -0.415 0.000 0.927 31 K CB -0.788 31.203 32.500 -0.848 0.000 0.712 31 K HN 0.224 nan 8.250 nan 0.000 0.441 32 G N 0.287 109.136 108.800 0.082 0.000 2.421 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 32 G C 1.417 176.452 174.900 0.224 0.000 1.171 32 G CA 1.051 46.237 45.100 0.144 0.000 0.775 32 G HN 0.189 nan 8.290 nan 0.000 0.543 33 M N 1.099 120.862 119.600 0.272 0.000 2.099 33 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 33 M C 2.254 178.520 176.300 -0.057 0.000 1.067 33 M CA 0.853 56.213 55.300 0.101 0.000 1.124 33 M CB -1.240 31.395 32.600 0.057 0.000 1.353 33 M HN 0.136 nan 8.290 nan 0.000 0.410 34 N N -0.246 118.413 118.700 -0.068 0.000 2.223 34 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 34 N C 1.646 177.064 175.510 -0.153 0.000 1.016 34 N CA 1.593 54.575 53.050 -0.112 0.000 0.863 34 N CB -0.495 37.920 38.487 -0.120 0.000 0.983 34 N HN 0.369 nan 8.380 nan 0.000 0.429 35 T N 1.250 115.717 114.554 -0.145 0.000 2.851 35 T HA -0.002 4.348 4.350 -0.000 0.000 0.262 35 T C 1.936 176.376 174.700 -0.433 0.000 1.043 35 T CA 0.191 62.176 62.100 -0.192 0.000 1.140 35 T CB -0.239 68.626 68.868 -0.004 0.000 0.872 35 T HN 0.041 nan 8.240 nan 0.000 0.446 36 L N 2.614 123.579 121.223 -0.430 0.000 2.042 36 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 36 L C 2.405 179.047 176.870 -0.381 0.000 1.076 36 L CA 1.525 56.020 54.840 -0.575 0.000 0.749 36 L CB -0.736 40.879 42.059 -0.741 0.000 0.893 36 L HN 0.282 nan 8.230 nan 0.000 0.432 37 V N -2.952 116.793 119.914 -0.282 0.000 3.444 37 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 37 V C 2.001 177.975 176.094 -0.200 0.000 1.188 37 V CA 1.086 63.275 62.300 -0.185 0.000 1.168 37 V CB -1.579 30.165 31.823 -0.132 0.000 0.810 37 V HN 0.417 nan 8.190 nan 0.000 0.500 38 G N -1.479 107.110 108.800 -0.351 0.000 2.777 38 G HA2 0.114 4.074 3.960 -0.000 0.000 0.211 38 G HA3 0.114 4.074 3.960 -0.000 0.000 0.211 38 G C 0.287 175.056 174.900 -0.218 0.000 1.149 38 G CA -0.117 44.803 45.100 -0.300 0.000 0.785 38 G HN 0.548 nan 8.290 nan 0.000 0.536 39 Y N 0.093 120.375 120.300 -0.030 0.000 2.316 39 Y HA 0.363 4.913 4.550 -0.000 0.000 0.324 39 Y C 0.107 175.970 175.900 -0.061 0.000 1.267 39 Y CA -2.161 55.915 58.100 -0.040 0.000 1.311 39 Y CB 0.704 39.143 38.460 -0.036 0.000 1.267 39 Y HN -0.097 nan 8.280 nan 0.000 0.516 40 D N 2.485 122.949 120.400 0.107 0.000 2.558 40 D HA 0.402 5.042 4.640 -0.000 0.000 0.221 40 D C -1.508 174.782 176.300 -0.016 0.000 1.143 40 D CA 0.020 54.034 54.000 0.024 0.000 1.010 40 D CB -1.014 39.788 40.800 0.003 0.000 1.068 40 D HN 0.472 nan 8.370 nan 0.000 0.511 41 L N -0.360 120.866 121.223 0.004 0.000 2.921 41 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 41 L C -1.595 175.283 176.870 0.014 0.000 0.984 41 L CA -1.180 53.651 54.840 -0.015 0.000 0.951 41 L CB 1.023 43.042 42.059 -0.066 0.000 1.495 41 L HN -0.223 nan 8.230 nan 0.000 0.414 42 V N 1.061 120.986 119.914 0.017 0.000 2.394 42 V HA 0.588 4.708 4.120 -0.000 0.000 0.282 42 V C -2.003 174.119 176.094 0.047 0.000 1.031 42 V CA -1.365 60.955 62.300 0.035 0.000 0.881 42 V CB 1.075 32.929 31.823 0.053 0.000 0.982 42 V HN 0.781 nan 8.190 nan 0.000 0.451 43 P HA 0.070 nan 4.420 nan 0.000 0.265 43 P C 0.003 177.350 177.300 0.078 0.000 1.193 43 P CA -0.046 63.089 63.100 0.059 0.000 0.765 43 P CB 0.421 32.119 31.700 -0.003 0.000 0.823 44 E N 4.350 124.616 120.200 0.110 0.000 2.415 44 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 44 E C -1.464 175.187 176.600 0.085 0.000 1.038 44 E CA -1.201 55.267 56.400 0.114 0.000 0.921 44 E CB -0.144 29.635 29.700 0.132 0.000 0.950 44 E HN 0.316 nan 8.360 nan 0.000 0.438 45 P HA -0.219 nan 4.420 nan 0.000 0.217 45 P C 1.138 178.452 177.300 0.023 0.000 1.148 45 P CA 1.911 65.022 63.100 0.019 0.000 0.828 45 P CB 0.147 31.832 31.700 -0.025 0.000 0.783 46 K N -0.630 119.803 120.400 0.055 0.000 2.209 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 46 K C 1.876 178.529 176.600 0.088 0.000 1.048 46 K CA 1.335 57.661 56.287 0.064 0.000 0.940 46 K CB -0.865 31.683 32.500 0.079 0.000 0.729 46 K HN 0.171 nan 8.250 nan 0.000 0.451 47 I N 1.244 121.877 120.570 0.105 0.000 2.277 47 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 47 I C 2.261 178.398 176.117 0.034 0.000 1.094 47 I CA 0.650 62.042 61.300 0.154 0.000 1.393 47 I CB -0.238 37.856 38.000 0.157 0.000 1.078 47 I HN 0.076 nan 8.210 nan 0.000 0.417 48 I N 0.984 121.538 120.570 -0.027 0.000 2.286 48 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 48 I C 2.273 178.322 176.117 -0.115 0.000 1.115 48 I CA 1.698 62.931 61.300 -0.111 0.000 1.392 48 I CB -1.332 36.623 38.000 -0.075 0.000 1.065 48 I HN 0.316 nan 8.210 nan 0.000 0.418 49 D N 1.215 121.584 120.400 -0.053 0.000 2.097 49 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 49 D C 2.204 178.484 176.300 -0.033 0.000 0.989 49 D CA 1.752 55.728 54.000 -0.041 0.000 0.827 49 D CB 0.127 40.918 40.800 -0.014 0.000 0.966 49 D HN 0.243 nan 8.370 nan 0.000 0.456 50 A N 0.452 123.279 122.820 0.012 0.000 1.940 50 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 50 A C 2.388 179.963 177.584 -0.015 0.000 1.176 50 A CA 2.441 54.522 52.037 0.074 0.000 0.631 50 A CB -1.077 18.058 19.000 0.225 0.000 0.814 50 A HN 0.350 nan 8.150 nan 0.000 0.446 51 A N -0.400 122.236 122.820 -0.308 0.000 1.898 51 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 51 A C 2.157 179.565 177.584 -0.293 0.000 1.181 51 A CA 1.396 53.027 52.037 -0.676 0.000 0.620 51 A CB -0.534 17.797 19.000 -1.115 0.000 0.819 51 A HN 0.471 nan 8.150 nan 0.000 0.442 52 L N -1.164 119.941 121.223 -0.197 0.000 2.093 52 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 52 L C 2.837 179.669 176.870 -0.063 0.000 1.085 52 L CA 1.314 56.081 54.840 -0.122 0.000 0.755 52 L CB -0.445 41.554 42.059 -0.100 0.000 0.904 52 L HN 0.344 nan 8.230 nan 0.000 0.435 53 R N -0.088 120.389 120.500 -0.037 0.000 2.092 53 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 53 R C 2.440 178.752 176.300 0.020 0.000 1.119 53 R CA 1.182 57.283 56.100 0.001 0.000 0.970 53 R CB -0.435 29.875 30.300 0.016 0.000 0.864 53 R HN 0.335 nan 8.270 nan 0.000 0.440 54 A N 0.554 123.392 122.820 0.030 0.000 1.933 54 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 54 A C 2.318 179.929 177.584 0.046 0.000 1.175 54 A CA 1.342 53.422 52.037 0.071 0.000 0.628 54 A CB -0.780 18.316 19.000 0.160 0.000 0.814 54 A HN 0.438 nan 8.150 nan 0.000 0.444 55 C N -1.296 118.009 119.300 0.007 0.000 2.425 55 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 55 C C 2.797 177.802 174.990 0.024 0.000 1.280 55 C CA 1.391 60.411 59.018 0.003 0.000 1.744 55 C CB -1.159 26.554 27.740 -0.045 0.000 1.989 55 C HN 0.722 nan 8.230 nan 0.000 0.491 56 R N 1.439 121.953 120.500 0.023 0.000 2.073 56 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 56 R C 2.303 178.627 176.300 0.040 0.000 1.134 56 R CA 1.603 57.726 56.100 0.038 0.000 0.952 56 R CB -0.595 29.724 30.300 0.032 0.000 0.850 56 R HN 0.477 nan 8.270 nan 0.000 0.433 57 R N -0.168 120.355 120.500 0.038 0.000 2.152 57 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 57 R C 1.592 177.917 176.300 0.041 0.000 1.117 57 R CA 1.277 57.399 56.100 0.038 0.000 0.981 57 R CB -0.257 30.066 30.300 0.038 0.000 0.870 57 R HN 0.265 nan 8.270 nan 0.000 0.451 58 L N 0.993 122.244 121.223 0.047 0.000 2.653 58 L HA 0.113 4.453 4.340 -0.000 0.000 0.231 58 L C -0.258 176.644 176.870 0.052 0.000 1.153 58 L CA -0.212 54.659 54.840 0.051 0.000 0.933 58 L CB -0.090 42.005 42.059 0.061 0.000 1.175 58 L HN 0.160 nan 8.230 nan 0.000 0.473 59 N N 1.065 119.797 118.700 0.053 0.000 2.727 59 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 59 N C -0.232 175.325 175.510 0.078 0.000 1.048 59 N CA 0.953 54.041 53.050 0.063 0.000 0.714 59 N CB -1.116 37.402 38.487 0.051 0.000 0.959 59 N HN 0.338 nan 8.380 nan 0.000 0.544 60 D N -0.427 120.019 120.400 0.076 0.000 2.438 60 D HA 0.201 4.841 4.640 -0.000 0.000 0.257 60 D C 0.630 176.973 176.300 0.072 0.000 1.148 60 D CA -0.650 53.395 54.000 0.076 0.000 0.902 60 D CB -0.143 40.684 40.800 0.044 0.000 1.062 60 D HN 0.075 nan 8.370 nan 0.000 0.518 61 F N 3.680 123.633 119.950 0.005 0.000 2.113 61 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 61 F C 1.994 177.794 175.800 -0.001 0.000 1.103 61 F CA 1.688 59.689 58.000 0.001 0.000 1.248 61 F CB 0.010 39.011 39.000 0.002 0.000 0.999 61 F HN 0.382 nan 8.300 nan 0.000 0.475 62 A N -0.247 122.568 122.820 -0.008 0.000 1.917 62 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 62 A C 2.346 179.834 177.584 -0.160 0.000 1.182 62 A CA 2.288 54.281 52.037 -0.075 0.000 0.633 62 A CB -1.373 17.662 19.000 0.058 0.000 0.819 62 A HN 0.464 nan 8.150 nan 0.000 0.448 63 S N -0.338 115.295 115.700 -0.111 0.000 2.399 63 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 63 S C 2.245 176.749 174.600 -0.161 0.000 1.022 63 S CA 1.029 59.166 58.200 -0.104 0.000 0.983 63 S CB -0.424 62.745 63.200 -0.052 0.000 0.803 63 S HN 0.812 nan 8.310 nan 0.000 0.480 64 A N 1.255 123.934 122.820 -0.235 0.000 1.877 64 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 64 A C 2.327 179.751 177.584 -0.268 0.000 1.186 64 A CA 1.581 53.465 52.037 -0.255 0.000 0.620 64 A CB -0.903 17.914 19.000 -0.305 0.000 0.822 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 V N -0.126 119.562 119.914 -0.377 0.000 2.295 65 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 65 V C 2.640 178.647 176.094 -0.146 0.000 1.049 65 V CA 2.347 64.485 62.300 -0.269 0.000 1.024 65 V CB -0.834 30.806 31.823 -0.305 0.000 0.648 65 V HN 0.609 nan 8.190 nan 0.000 0.447 66 R N 0.251 120.668 120.500 -0.139 0.000 2.105 66 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 66 R C 2.015 178.262 176.300 -0.088 0.000 1.135 66 R CA 1.674 57.717 56.100 -0.095 0.000 0.967 66 R CB -0.622 29.629 30.300 -0.081 0.000 0.861 66 R HN 0.535 nan 8.270 nan 0.000 0.442 67 I N -0.038 120.470 120.570 -0.103 0.000 2.286 67 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 67 I C 1.847 177.926 176.117 -0.062 0.000 1.115 67 I CA 1.047 62.287 61.300 -0.099 0.000 1.392 67 I CB -0.181 37.737 38.000 -0.137 0.000 1.065 67 I HN 0.197 nan 8.210 nan 0.000 0.418 68 L N 0.158 121.356 121.223 -0.042 0.000 2.056 68 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 68 L C 2.458 179.360 176.870 0.053 0.000 1.078 68 L CA 1.432 56.306 54.840 0.056 0.000 0.749 68 L CB -0.616 41.485 42.059 0.070 0.000 0.901 68 L HN 0.251 nan 8.230 nan 0.000 0.433 69 E N -0.374 119.802 120.200 -0.040 0.000 2.077 69 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 69 E C 2.273 178.801 176.600 -0.120 0.000 0.989 69 E CA 1.257 57.589 56.400 -0.113 0.000 0.800 69 E CB -0.133 29.511 29.700 -0.094 0.000 0.746 69 E HN 0.211 nan 8.360 nan 0.000 0.452 70 V N 0.544 120.409 119.914 -0.081 0.000 2.515 70 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 70 V C 2.155 178.216 176.094 -0.056 0.000 1.058 70 V CA 1.086 63.342 62.300 -0.074 0.000 1.064 70 V CB 0.080 31.860 31.823 -0.072 0.000 0.675 70 V HN 0.111 nan 8.190 nan 0.000 0.461 71 V N 0.111 120.012 119.914 -0.020 0.000 2.295 71 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 71 V C 2.398 178.515 176.094 0.039 0.000 1.049 71 V CA 2.588 64.912 62.300 0.040 0.000 1.024 71 V CB -0.681 31.217 31.823 0.125 0.000 0.648 71 V HN 0.612 nan 8.190 nan 0.000 0.447 72 K N 0.100 120.450 120.400 -0.084 0.000 2.026 72 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 72 K C 1.932 178.433 176.600 -0.166 0.000 1.048 72 K CA 2.296 58.399 56.287 -0.307 0.000 0.929 72 K CB -0.337 31.624 32.500 -0.899 0.000 0.713 72 K HN 0.524 nan 8.250 nan 0.000 0.439 73 D N 0.220 120.533 120.400 -0.145 0.000 2.123 73 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 73 D C 1.624 177.894 176.300 -0.051 0.000 0.992 73 D CA 1.194 55.136 54.000 -0.096 0.000 0.833 73 D CB 0.217 40.963 40.800 -0.090 0.000 0.954 73 D HN 0.049 nan 8.370 nan 0.000 0.455 74 K N 0.070 120.449 120.400 -0.033 0.000 2.360 74 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 74 K C 1.798 178.412 176.600 0.025 0.000 1.046 74 K CA 0.778 57.060 56.287 -0.008 0.000 0.945 74 K CB -0.228 32.268 32.500 -0.007 0.000 0.750 74 K HN 0.213 nan 8.250 nan 0.000 0.464 75 A N 0.752 123.595 122.820 0.038 0.000 2.067 75 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 75 A C 1.425 179.065 177.584 0.093 0.000 1.156 75 A CA 1.335 53.427 52.037 0.092 0.000 0.683 75 A CB -0.466 18.598 19.000 0.107 0.000 0.808 75 A HN 0.376 nan 8.150 nan 0.000 0.455 76 G N 0.275 109.086 108.800 0.019 0.000 2.622 76 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.307 76 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.307 76 G C -0.677 174.178 174.900 -0.075 0.000 1.226 76 G CA 0.478 45.562 45.100 -0.026 0.000 0.997 76 G HN 0.519 nan 8.290 nan 0.000 0.551 77 P HA 0.104 nan 4.420 nan 0.000 0.245 77 P C 0.016 177.136 177.300 -0.300 0.000 1.212 77 P CA 0.586 63.547 63.100 -0.232 0.000 0.774 77 P CB -0.024 31.518 31.700 -0.262 0.000 0.999 78 H N 1.311 120.383 119.070 0.004 0.000 3.014 78 H HA 0.195 4.751 4.556 -0.000 0.000 0.266 78 H C 1.116 176.463 175.328 0.031 0.000 1.455 78 H CA 0.038 56.094 56.048 0.013 0.000 1.402 78 H CB 0.412 30.180 29.762 0.010 0.000 1.626 78 H HN 0.180 nan 8.280 nan 0.000 0.520 79 K N 1.585 122.040 120.400 0.091 0.000 2.439 79 K HA -0.100 4.220 4.320 -0.000 0.000 0.197 79 K C 1.097 177.770 176.600 0.122 0.000 1.041 79 K CA 0.743 57.085 56.287 0.091 0.000 0.970 79 K CB 0.474 33.006 32.500 0.053 0.000 0.773 79 K HN 0.457 nan 8.250 nan 0.000 0.479 80 E N 1.029 121.303 120.200 0.125 0.000 2.107 80 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 80 E C 1.717 178.400 176.600 0.138 0.000 0.982 80 E CA 0.749 57.215 56.400 0.109 0.000 0.809 80 E CB -0.279 29.465 29.700 0.072 0.000 0.756 80 E HN 0.199 nan 8.360 nan 0.000 0.459 81 I N 0.456 121.117 120.570 0.151 0.000 2.091 81 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 81 I C 2.372 178.626 176.117 0.228 0.000 1.061 81 I CA 1.893 63.299 61.300 0.175 0.000 1.317 81 I CB -0.495 37.596 38.000 0.151 0.000 1.031 81 I HN 0.128 nan 8.210 nan 0.000 0.401 82 Y N 2.308 122.658 120.300 0.083 0.000 2.081 82 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 82 Y C -0.396 175.532 175.900 0.047 0.000 1.163 82 Y CA 2.037 60.169 58.100 0.052 0.000 1.135 82 Y CB -1.442 37.035 38.460 0.028 0.000 0.970 82 Y HN 0.103 nan 8.280 nan 0.000 0.498 83 P HA -0.215 nan 4.420 nan 0.000 0.218 83 P C 0.970 178.222 177.300 -0.079 0.000 1.148 83 P CA 1.845 64.880 63.100 -0.108 0.000 0.822 83 P CB -0.347 31.363 31.700 0.016 0.000 0.784 84 Y N -0.013 120.243 120.300 -0.072 0.000 2.220 84 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 84 Y C 1.990 177.844 175.900 -0.076 0.000 1.129 84 Y CA 1.194 59.261 58.100 -0.055 0.000 1.161 84 Y CB -0.952 37.494 38.460 -0.023 0.000 0.997 84 Y HN -0.295 nan 8.280 nan 0.000 0.522 85 V N 0.703 120.497 119.914 -0.200 0.000 2.295 85 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 85 V C 2.428 178.329 176.094 -0.323 0.000 1.049 85 V CA 1.885 64.037 62.300 -0.247 0.000 1.024 85 V CB -0.699 31.096 31.823 -0.047 0.000 0.648 85 V HN 0.434 nan 8.190 nan 0.000 0.447 86 I N 0.067 120.415 120.570 -0.369 0.000 2.226 86 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 86 I C 2.568 178.522 176.117 -0.271 0.000 1.100 86 I CA 1.852 62.940 61.300 -0.353 0.000 1.374 86 I CB -1.213 36.497 38.000 -0.482 0.000 1.057 86 I HN 0.522 nan 8.210 nan 0.000 0.413 87 Q N 0.913 120.542 119.800 -0.286 0.000 2.050 87 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 87 Q C 1.831 177.674 176.000 -0.262 0.000 0.980 87 Q CA 1.567 57.228 55.803 -0.238 0.000 0.840 87 Q CB 0.094 28.704 28.738 -0.213 0.000 0.898 87 Q HN 0.404 nan 8.270 nan 0.000 0.424 88 E N 0.334 120.296 120.200 -0.396 0.000 2.268 88 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 88 E C 1.843 178.327 176.600 -0.194 0.000 0.995 88 E CA 0.642 56.847 56.400 -0.324 0.000 0.836 88 E CB 0.063 29.485 29.700 -0.463 0.000 0.763 88 E HN 0.463 nan 8.360 nan 0.000 0.491 89 L N -0.222 120.889 121.223 -0.188 0.000 2.554 89 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 89 L C 2.225 179.034 176.870 -0.102 0.000 1.104 89 L CA -0.130 54.633 54.840 -0.128 0.000 0.866 89 L CB 0.059 42.041 42.059 -0.129 0.000 1.047 89 L HN -0.043 nan 8.230 nan 0.000 0.468 90 R N 1.119 121.552 120.500 -0.110 0.000 2.119 90 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 90 R C -0.627 175.641 176.300 -0.054 0.000 1.146 90 R CA 2.104 58.156 56.100 -0.080 0.000 0.962 90 R CB -1.369 28.883 30.300 -0.080 0.000 0.863 90 R HN 0.199 nan 8.270 nan 0.000 0.442 91 P HA -0.073 nan 4.420 nan 0.000 0.215 91 P C 0.985 178.269 177.300 -0.026 0.000 1.157 91 P CA 1.718 64.798 63.100 -0.033 0.000 0.863 91 P CB -0.022 31.659 31.700 -0.031 0.000 0.787 92 T N -0.310 114.225 114.554 -0.032 0.000 2.746 92 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 92 T C 1.745 176.433 174.700 -0.020 0.000 1.039 92 T CA 1.051 63.136 62.100 -0.024 0.000 1.142 92 T CB -0.943 67.906 68.868 -0.032 0.000 0.866 92 T HN 0.027 nan 8.240 nan 0.000 0.444 93 L N 0.859 122.064 121.223 -0.029 0.000 2.012 93 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 93 L C 2.402 179.273 176.870 0.002 0.000 1.073 93 L CA 1.597 56.427 54.840 -0.017 0.000 0.748 93 L CB -0.719 41.321 42.059 -0.031 0.000 0.891 93 L HN 0.367 nan 8.230 nan 0.000 0.431 94 N N -0.519 118.178 118.700 -0.006 0.000 2.106 94 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 94 N C 1.834 177.349 175.510 0.007 0.000 1.029 94 N CA 1.102 54.152 53.050 0.001 0.000 0.848 94 N CB -0.076 38.407 38.487 -0.007 0.000 1.007 94 N HN 0.330 nan 8.380 nan 0.000 0.423 95 E N 1.169 121.370 120.200 0.002 0.000 2.070 95 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 95 E C 1.560 178.169 176.600 0.015 0.000 1.004 95 E CA 1.067 57.471 56.400 0.006 0.000 0.805 95 E CB -0.010 29.691 29.700 0.002 0.000 0.744 95 E HN 0.378 nan 8.360 nan 0.000 0.451 96 L N -0.914 120.321 121.223 0.020 0.000 2.509 96 L HA 0.199 4.539 4.340 -0.000 0.000 0.222 96 L C 1.466 178.373 176.870 0.062 0.000 1.123 96 L CA 0.381 55.243 54.840 0.037 0.000 0.856 96 L CB 0.220 42.299 42.059 0.033 0.000 0.985 96 L HN 0.427 nan 8.230 nan 0.000 0.456 97 G N 1.335 110.169 108.800 0.057 0.000 2.160 97 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 97 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 97 G C 0.116 175.112 174.900 0.159 0.000 1.022 97 G CA -0.220 44.926 45.100 0.077 0.000 0.741 97 G HN 0.296 nan 8.290 nan 0.000 0.508 98 I N 1.859 122.513 120.570 0.141 0.000 2.337 98 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 98 I C 0.725 176.924 176.117 0.137 0.000 1.046 98 I CA -0.217 61.188 61.300 0.176 0.000 1.324 98 I CB 1.265 39.275 38.000 0.016 0.000 1.409 98 I HN 0.082 nan 8.210 nan 0.000 0.494 99 S N 4.217 120.059 115.700 0.238 0.000 2.545 99 S HA 0.231 4.701 4.470 -0.000 0.000 0.275 99 S C 0.464 175.117 174.600 0.088 0.000 1.299 99 S CA -0.819 57.476 58.200 0.158 0.000 1.048 99 S CB 1.006 64.337 63.200 0.218 0.000 0.938 99 S HN 0.764 nan 8.310 nan 0.000 0.496 100 T N 1.159 115.748 114.554 0.057 0.000 2.860 100 T HA 0.203 4.553 4.350 -0.000 0.000 0.299 100 T C -2.124 172.620 174.700 0.073 0.000 1.045 100 T CA -1.415 60.718 62.100 0.055 0.000 1.071 100 T CB 0.202 69.103 68.868 0.056 0.000 0.985 100 T HN 0.177 nan 8.240 nan 0.000 0.537 101 P HA -0.051 nan 4.420 nan 0.000 0.219 101 P C 1.215 178.552 177.300 0.062 0.000 1.146 101 P CA 0.886 64.020 63.100 0.056 0.000 0.808 101 P CB 0.081 31.799 31.700 0.031 0.000 0.779 102 E N -0.219 120.032 120.200 0.086 0.000 2.047 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 102 E C 1.895 178.528 176.600 0.055 0.000 0.987 102 E CA 1.165 57.608 56.400 0.072 0.000 0.799 102 E CB -0.860 28.897 29.700 0.095 0.000 0.752 102 E HN 0.356 nan 8.360 nan 0.000 0.449 103 E N -0.062 120.173 120.200 0.058 0.000 2.209 103 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 103 E C 1.430 178.062 176.600 0.054 0.000 0.993 103 E CA 0.703 57.133 56.400 0.051 0.000 0.819 103 E CB -0.025 29.707 29.700 0.054 0.000 0.745 103 E HN 0.218 nan 8.360 nan 0.000 0.477 104 L N -0.978 120.285 121.223 0.066 0.000 2.592 104 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 104 L C 1.275 178.174 176.870 0.048 0.000 1.127 104 L CA 0.224 55.105 54.840 0.068 0.000 0.884 104 L CB 0.267 42.387 42.059 0.102 0.000 1.065 104 L HN 0.262 nan 8.230 nan 0.000 0.457 105 G N 0.581 109.404 108.800 0.039 0.000 2.153 105 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 105 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 105 G C 0.642 175.555 174.900 0.022 0.000 0.994 105 G CA 0.261 45.378 45.100 0.027 0.000 0.698 105 G HN 0.355 nan 8.290 nan 0.000 0.521 106 L N 0.742 121.979 121.223 0.024 0.000 2.612 106 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 106 L C 2.006 178.873 176.870 -0.005 0.000 1.140 106 L CA 0.811 55.658 54.840 0.012 0.000 0.896 106 L CB 0.006 42.074 42.059 0.015 0.000 1.065 106 L HN 0.411 nan 8.230 nan 0.000 0.447 107 D N 0.309 120.708 120.400 -0.002 0.000 2.360 107 D HA -0.057 4.583 4.640 -0.000 0.000 0.210 107 D C 0.570 176.861 176.300 -0.014 0.000 1.047 107 D CA -0.082 53.908 54.000 -0.017 0.000 0.854 107 D CB 0.162 40.958 40.800 -0.005 0.000 0.936 107 D HN 0.318 nan 8.370 nan 0.000 0.514 108 K N 1.337 121.733 120.400 -0.006 0.000 2.183 108 K HA 0.417 4.737 4.320 -0.000 0.000 0.274 108 K C 0.647 177.242 176.600 -0.008 0.000 1.009 108 K CA -0.936 55.347 56.287 -0.005 0.000 0.888 108 K CB 2.495 34.995 32.500 0.001 0.000 1.078 108 K HN -0.069 nan 8.250 nan 0.000 0.459 109 V N 0.000 119.907 119.914 -0.011 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 109 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556