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 1kr7_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAAIGGS ADAAGLASRH KGRNVGSAEF HNAKACLAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.229 176.300 -0.119 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 V N 2.461 122.244 119.914 -0.218 0.000 2.644 1 V HA -0.065 4.054 4.120 -0.002 0.000 0.305 1 V C 0.741 176.519 176.094 -0.527 0.000 1.053 1 V CA 0.307 62.303 62.300 -0.506 0.000 1.186 1 V CB 0.160 31.374 31.823 -1.014 0.000 0.895 1 V HN 0.804 nan 8.190 nan 0.000 0.490 2 N N 4.181 122.626 118.700 -0.424 0.000 3.050 2 N HA 0.073 4.812 4.740 -0.002 0.000 0.289 2 N C 0.692 176.037 175.510 -0.275 0.000 1.209 2 N CA 0.062 52.960 53.050 -0.254 0.000 1.154 2 N CB -0.198 38.203 38.487 -0.143 0.000 1.444 2 N HN 0.729 nan 8.380 nan 0.000 0.529 3 W N 1.662 122.926 121.300 -0.060 0.000 2.374 3 W HA -0.115 4.545 4.660 -0.001 0.000 0.288 3 W C 2.150 178.631 176.519 -0.064 0.000 1.218 3 W CA 0.681 57.984 57.345 -0.070 0.000 1.245 3 W CB 0.013 29.448 29.460 -0.042 0.000 1.126 3 W HN 0.514 nan 8.180 nan 0.000 0.545 4 A N 0.547 123.463 122.820 0.160 0.000 1.902 4 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 4 A C 2.062 179.687 177.584 0.069 0.000 1.181 4 A CA 2.214 54.320 52.037 0.115 0.000 0.623 4 A CB -1.176 17.877 19.000 0.089 0.000 0.818 4 A HN 0.205 nan 8.150 nan 0.000 0.443 5 A N -0.647 122.155 122.820 -0.030 0.000 1.930 5 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 5 A C 2.210 179.637 177.584 -0.262 0.000 1.175 5 A CA 1.612 53.585 52.037 -0.106 0.000 0.627 5 A CB -0.858 18.066 19.000 -0.128 0.000 0.815 5 A HN 0.363 nan 8.150 nan 0.000 0.443 6 V N -0.364 119.325 119.914 -0.375 0.000 2.295 6 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 6 V C 2.563 178.702 176.094 0.075 0.000 1.049 6 V CA 2.049 64.216 62.300 -0.221 0.000 1.024 6 V CB -0.753 31.079 31.823 0.015 0.000 0.648 6 V HN 0.368 nan 8.190 nan 0.000 0.447 7 V N 0.094 120.092 119.914 0.140 0.000 2.407 7 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 7 V C 2.287 178.566 176.094 0.309 0.000 1.055 7 V CA 2.098 64.524 62.300 0.209 0.000 1.049 7 V CB -0.683 31.263 31.823 0.204 0.000 0.662 7 V HN 0.566 nan 8.190 nan 0.000 0.455 8 D N 0.037 120.598 120.400 0.268 0.000 2.123 8 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 8 D C 1.912 178.347 176.300 0.225 0.000 0.992 8 D CA 1.429 55.616 54.000 0.311 0.000 0.833 8 D CB -0.303 40.631 40.800 0.223 0.000 0.954 8 D HN 0.403 nan 8.370 nan 0.000 0.455 9 D N -0.357 120.155 120.400 0.186 0.000 2.144 9 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 9 D C 1.818 178.192 176.300 0.124 0.000 0.978 9 D CA 0.212 54.311 54.000 0.165 0.000 0.833 9 D CB -0.376 40.569 40.800 0.242 0.000 0.961 9 D HN 0.183 nan 8.370 nan 0.000 0.470 10 F N 0.855 120.791 119.950 -0.023 0.000 2.069 10 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 10 F C 1.995 177.651 175.800 -0.240 0.000 1.113 10 F CA 1.410 59.317 58.000 -0.155 0.000 1.214 10 F CB -0.712 38.129 39.000 -0.265 0.000 0.978 10 F HN -0.078 nan 8.300 nan 0.000 0.474 11 Y N 0.911 120.978 120.300 -0.389 0.000 2.224 11 Y HA -0.200 4.348 4.550 -0.002 0.000 0.289 11 Y C 2.642 178.277 175.900 -0.442 0.000 1.146 11 Y CA 1.584 59.298 58.100 -0.643 0.000 1.182 11 Y CB -0.972 37.400 38.460 -0.146 0.000 0.983 11 Y HN 0.167 nan 8.280 nan 0.000 0.524 12 Q N 0.293 120.069 119.800 -0.039 0.000 2.084 12 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 12 Q C 2.017 177.978 176.000 -0.064 0.000 0.978 12 Q CA 1.354 57.153 55.803 -0.006 0.000 0.844 12 Q CB -0.307 28.443 28.738 0.020 0.000 0.898 12 Q HN 0.540 nan 8.270 nan 0.000 0.426 13 E N 0.583 120.713 120.200 -0.117 0.000 2.072 13 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 13 E C 2.164 178.667 176.600 -0.161 0.000 0.985 13 E CA 0.474 56.812 56.400 -0.103 0.000 0.801 13 E CB -0.281 29.386 29.700 -0.056 0.000 0.750 13 E HN 0.176 nan 8.360 nan 0.000 0.452 14 L N 0.251 121.246 121.223 -0.380 0.000 2.017 14 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 14 L C 2.122 178.896 176.870 -0.159 0.000 1.073 14 L CA 1.600 56.210 54.840 -0.384 0.000 0.745 14 L CB -0.461 41.059 42.059 -0.899 0.000 0.894 14 L HN -0.042 nan 8.230 nan 0.000 0.432 15 F N -0.126 119.820 119.950 -0.007 0.000 2.456 15 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 15 F C 2.416 178.192 175.800 -0.041 0.000 1.104 15 F CA 1.009 59.019 58.000 0.017 0.000 1.435 15 F CB -0.941 38.093 39.000 0.057 0.000 1.078 15 F HN 0.167 nan 8.300 nan 0.000 0.546 16 K N 0.770 121.220 120.400 0.084 0.000 2.057 16 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 16 K C 2.162 178.714 176.600 -0.081 0.000 1.050 16 K CA 1.295 57.585 56.287 0.005 0.000 0.935 16 K CB -0.194 32.296 32.500 -0.016 0.000 0.715 16 K HN 0.140 nan 8.250 nan 0.000 0.439 17 A N 0.203 122.932 122.820 -0.152 0.000 1.975 17 A HA -0.020 4.299 4.320 -0.002 0.000 0.215 17 A C 0.068 177.213 177.584 -0.730 0.000 1.170 17 A CA 0.848 52.644 52.037 -0.402 0.000 0.656 17 A CB -0.220 18.533 19.000 -0.412 0.000 0.821 17 A HN 0.504 nan 8.150 nan 0.000 0.449 18 H N -1.780 117.167 119.070 -0.205 0.000 2.429 18 H HA 0.286 4.841 4.556 -0.002 0.000 0.231 18 H C -2.322 172.895 175.328 -0.185 0.000 1.416 18 H CA -1.464 54.338 56.048 -0.410 0.000 1.443 18 H CB 0.765 29.814 29.762 -1.189 0.000 1.591 18 H HN 0.166 nan 8.280 nan 0.000 0.507 19 P HA -0.239 nan 4.420 nan 0.000 0.217 19 P C 1.710 179.068 177.300 0.096 0.000 1.148 19 P CA 1.213 64.360 63.100 0.078 0.000 0.828 19 P CB 0.471 32.183 31.700 0.020 0.000 0.783 20 E N -1.150 119.106 120.200 0.093 0.000 2.268 20 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 20 E C 1.372 178.155 176.600 0.305 0.000 0.995 20 E CA 1.216 57.706 56.400 0.149 0.000 0.836 20 E CB -1.210 28.573 29.700 0.138 0.000 0.763 20 E HN 0.269 nan 8.360 nan 0.000 0.491 21 Y N 1.624 122.075 120.300 0.251 0.000 2.274 21 Y HA -0.114 4.436 4.550 -0.001 0.000 0.290 21 Y C 2.484 178.607 175.900 0.372 0.000 1.145 21 Y CA 1.009 59.316 58.100 0.344 0.000 1.203 21 Y CB -0.920 37.847 38.460 0.512 0.000 0.984 21 Y HN 0.224 nan 8.280 nan 0.000 0.533 22 Q N 0.279 120.232 119.800 0.255 0.000 2.291 22 Q HA -0.155 4.184 4.340 -0.002 0.000 0.205 22 Q C 1.378 177.353 176.000 -0.041 0.000 0.970 22 Q CA 0.923 56.590 55.803 -0.226 0.000 0.876 22 Q CB 0.022 28.339 28.738 -0.703 0.000 0.935 22 Q HN 0.379 nan 8.270 nan 0.000 0.455 23 N N 0.585 119.296 118.700 0.019 0.000 2.453 23 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 23 N C 0.721 176.188 175.510 -0.073 0.000 1.041 23 N CA 0.917 53.951 53.050 -0.027 0.000 0.900 23 N CB 0.084 38.574 38.487 0.005 0.000 0.961 23 N HN 0.269 nan 8.380 nan 0.000 0.443 24 K N -0.605 119.740 120.400 -0.093 0.000 2.444 24 K HA 0.102 4.421 4.320 -0.002 0.000 0.193 24 K C -0.121 176.179 176.600 -0.500 0.000 1.024 24 K CA 0.196 56.310 56.287 -0.287 0.000 1.077 24 K CB 0.239 32.525 32.500 -0.357 0.000 0.833 24 K HN 0.035 nan 8.250 nan 0.000 0.517 25 F N -1.085 118.643 119.950 -0.370 0.000 2.509 25 F HA 0.287 4.814 4.527 -0.001 0.000 0.334 25 F C 1.738 177.206 175.800 -0.554 0.000 1.060 25 F CA -0.903 56.733 58.000 -0.606 0.000 0.997 25 F CB 0.845 39.017 39.000 -1.379 0.000 1.271 25 F HN -0.146 nan 8.300 nan 0.000 0.488 26 G N 0.161 108.828 108.800 -0.222 0.000 2.598 26 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.215 26 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.215 26 G C 0.706 175.603 174.900 -0.005 0.000 1.131 26 G CA 0.288 45.347 45.100 -0.068 0.000 0.785 26 G HN 0.533 nan 8.290 nan 0.000 0.539 27 F N -0.064 119.935 119.950 0.083 0.000 2.668 27 F HA 0.506 5.032 4.527 -0.001 0.000 0.297 27 F C 0.762 176.537 175.800 -0.041 0.000 1.124 27 F CA -1.852 56.155 58.000 0.012 0.000 1.353 27 F CB -0.326 38.677 39.000 0.004 0.000 0.992 27 F HN -0.166 nan 8.300 nan 0.000 0.524 28 K N 1.604 121.927 120.400 -0.127 0.000 2.550 28 K HA 0.234 4.553 4.320 -0.002 0.000 0.280 28 K C 1.431 178.017 176.600 -0.023 0.000 0.987 28 K CA 1.375 57.606 56.287 -0.093 0.000 1.048 28 K CB -0.024 32.423 32.500 -0.087 0.000 0.879 28 K HN 0.677 nan 8.250 nan 0.000 0.491 29 G N 1.944 110.726 108.800 -0.031 0.000 2.234 29 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 29 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 29 G C 0.003 174.898 174.900 -0.007 0.000 0.987 29 G CA 0.177 45.267 45.100 -0.017 0.000 0.625 29 G HN 0.561 nan 8.290 nan 0.000 0.532 30 V N 1.974 121.895 119.914 0.011 0.000 2.555 30 V HA 0.587 4.706 4.120 -0.002 0.000 0.286 30 V C 1.267 177.342 176.094 -0.031 0.000 1.044 30 V CA -0.173 62.129 62.300 0.003 0.000 1.026 30 V CB 1.095 32.936 31.823 0.031 0.000 0.981 30 V HN 1.199 nan 8.190 nan 0.000 0.480 31 A N 4.987 127.785 122.820 -0.037 0.000 2.531 31 A HA 0.248 4.567 4.320 -0.002 0.000 0.236 31 A C 1.240 178.782 177.584 -0.069 0.000 1.062 31 A CA -0.137 51.874 52.037 -0.043 0.000 0.760 31 A CB -0.051 18.928 19.000 -0.036 0.000 0.995 31 A HN 0.924 nan 8.150 nan 0.000 0.501 32 L N 2.691 123.881 121.223 -0.054 0.000 2.079 32 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 32 L C 2.540 179.349 176.870 -0.101 0.000 1.081 32 L CA 1.604 56.404 54.840 -0.066 0.000 0.752 32 L CB -0.587 41.468 42.059 -0.007 0.000 0.896 32 L HN 0.910 nan 8.230 nan 0.000 0.433 33 G N -1.800 106.957 108.800 -0.072 0.000 2.776 33 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.209 33 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.209 33 G C 1.436 176.283 174.900 -0.089 0.000 1.145 33 G CA 0.507 45.565 45.100 -0.070 0.000 0.791 33 G HN 0.313 nan 8.290 nan 0.000 0.530 34 S N -0.454 115.180 115.700 -0.111 0.000 2.559 34 S HA 0.257 4.726 4.470 -0.002 0.000 0.226 34 S C 1.978 176.470 174.600 -0.181 0.000 1.000 34 S CA -0.510 57.624 58.200 -0.110 0.000 0.948 34 S CB 0.238 63.395 63.200 -0.071 0.000 0.870 34 S HN 0.271 nan 8.310 nan 0.000 0.497 35 L N 1.406 122.437 121.223 -0.320 0.000 2.079 35 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 35 L C 2.186 178.743 176.870 -0.523 0.000 1.081 35 L CA 1.238 55.709 54.840 -0.615 0.000 0.752 35 L CB -0.387 40.984 42.059 -1.147 0.000 0.896 35 L HN 0.246 nan 8.230 nan 0.000 0.433 36 K N -0.189 120.010 120.400 -0.335 0.000 2.360 36 K HA -0.086 4.233 4.320 -0.002 0.000 0.201 36 K C 1.627 178.219 176.600 -0.014 0.000 1.046 36 K CA 1.003 57.235 56.287 -0.091 0.000 0.945 36 K CB -0.189 32.289 32.500 -0.038 0.000 0.750 36 K HN 0.380 nan 8.250 nan 0.000 0.464 37 G N 0.676 109.447 108.800 -0.048 0.000 3.337 37 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.246 37 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.246 37 G C -0.169 174.733 174.900 0.004 0.000 1.131 37 G CA -0.358 44.736 45.100 -0.010 0.000 0.773 37 G HN 0.106 nan 8.290 nan 0.000 0.544 38 N N 0.657 119.362 118.700 0.008 0.000 2.408 38 N HA 0.395 5.134 4.740 -0.002 0.000 0.280 38 N C 1.256 176.820 175.510 0.090 0.000 1.002 38 N CA 0.034 53.109 53.050 0.043 0.000 0.907 38 N CB 1.937 40.438 38.487 0.023 0.000 1.161 38 N HN -0.081 nan 8.380 nan 0.000 0.488 39 A N 3.958 126.828 122.820 0.083 0.000 1.902 39 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 39 A C 2.051 179.698 177.584 0.105 0.000 1.181 39 A CA 1.886 53.972 52.037 0.081 0.000 0.623 39 A CB -0.710 18.328 19.000 0.063 0.000 0.818 39 A HN 0.781 nan 8.150 nan 0.000 0.443 40 A N -1.485 121.431 122.820 0.159 0.000 1.902 40 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 40 A C 2.143 179.887 177.584 0.267 0.000 1.181 40 A CA 1.653 53.831 52.037 0.234 0.000 0.623 40 A CB -0.802 18.386 19.000 0.313 0.000 0.818 40 A HN 0.756 nan 8.150 nan 0.000 0.443 41 Y N 0.767 121.080 120.300 0.021 0.000 2.181 41 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 41 Y C 2.214 178.000 175.900 -0.189 0.000 1.146 41 Y CA 2.213 60.067 58.100 -0.410 0.000 1.164 41 Y CB -0.222 37.772 38.460 -0.776 0.000 0.982 41 Y HN 0.261 nan 8.280 nan 0.000 0.515 42 K N -0.710 119.653 120.400 -0.062 0.000 2.063 42 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 42 K C 2.040 178.567 176.600 -0.122 0.000 1.048 42 K CA 2.030 58.267 56.287 -0.084 0.000 0.928 42 K CB -0.414 32.105 32.500 0.033 0.000 0.713 42 K HN 0.285 nan 8.250 nan 0.000 0.442 43 T N 0.867 115.392 114.554 -0.048 0.000 2.737 43 T HA -0.185 4.164 4.350 -0.002 0.000 0.265 43 T C 1.874 176.560 174.700 -0.022 0.000 1.038 43 T CA 1.530 63.625 62.100 -0.009 0.000 1.144 43 T CB -0.165 68.728 68.868 0.041 0.000 0.866 43 T HN 0.209 nan 8.240 nan 0.000 0.434 44 Q N 1.482 121.258 119.800 -0.039 0.000 2.050 44 Q HA 0.034 4.373 4.340 -0.002 0.000 0.202 44 Q C 2.271 178.215 176.000 -0.094 0.000 0.980 44 Q CA 1.992 57.796 55.803 0.002 0.000 0.840 44 Q CB -0.775 28.035 28.738 0.121 0.000 0.898 44 Q HN 0.475 nan 8.270 nan 0.000 0.424 45 A N -0.187 122.398 122.820 -0.393 0.000 1.933 45 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 45 A C 2.308 179.878 177.584 -0.022 0.000 1.175 45 A CA 1.615 53.512 52.037 -0.233 0.000 0.628 45 A CB -1.403 17.269 19.000 -0.546 0.000 0.814 45 A HN 0.567 nan 8.150 nan 0.000 0.444 46 G N -0.285 108.488 108.800 -0.045 0.000 2.418 46 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 46 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 46 G C 1.670 176.603 174.900 0.054 0.000 1.158 46 G CA 1.116 46.226 45.100 0.017 0.000 0.771 46 G HN 0.587 nan 8.290 nan 0.000 0.545 47 K N -0.179 120.263 120.400 0.070 0.000 2.097 47 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 47 K C 2.749 179.439 176.600 0.150 0.000 1.050 47 K CA 1.447 57.799 56.287 0.107 0.000 0.938 47 K CB -0.211 32.359 32.500 0.118 0.000 0.718 47 K HN 0.211 nan 8.250 nan 0.000 0.442 48 T N 0.997 115.656 114.554 0.174 0.000 2.777 48 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 48 T C 2.024 176.788 174.700 0.107 0.000 1.040 48 T CA 1.033 63.245 62.100 0.187 0.000 1.141 48 T CB -0.157 68.882 68.868 0.285 0.000 0.868 48 T HN -0.066 nan 8.240 nan 0.000 0.444 49 V N 2.186 122.154 119.914 0.089 0.000 2.332 49 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 49 V C 2.374 178.469 176.094 0.001 0.000 1.055 49 V CA 1.789 64.117 62.300 0.046 0.000 1.038 49 V CB -0.607 31.271 31.823 0.091 0.000 0.651 49 V HN 0.419 nan 8.190 nan 0.000 0.450 50 D N -1.112 119.312 120.400 0.039 0.000 2.123 50 D HA -0.221 4.418 4.640 -0.002 0.000 0.196 50 D C 1.924 178.215 176.300 -0.015 0.000 0.992 50 D CA 1.653 55.663 54.000 0.017 0.000 0.833 50 D CB -0.336 40.493 40.800 0.048 0.000 0.954 50 D HN 0.588 nan 8.370 nan 0.000 0.455 51 Y N 1.143 121.411 120.300 -0.052 0.000 2.181 51 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 51 Y C 2.255 178.065 175.900 -0.150 0.000 1.146 51 Y CA 1.201 59.261 58.100 -0.068 0.000 1.164 51 Y CB -0.277 38.170 38.460 -0.022 0.000 0.982 51 Y HN -0.086 nan 8.280 nan 0.000 0.515 52 I N 0.316 120.789 120.570 -0.162 0.000 2.163 52 I HA -0.386 3.783 4.170 -0.002 0.000 0.243 52 I C 1.843 177.662 176.117 -0.496 0.000 1.085 52 I CA 2.080 63.131 61.300 -0.415 0.000 1.347 52 I CB -0.531 37.100 38.000 -0.614 0.000 1.044 52 I HN 0.318 nan 8.210 nan 0.000 0.408 53 N N 0.504 118.977 118.700 -0.378 0.000 2.223 53 N HA -0.130 4.609 4.740 -0.002 0.000 0.185 53 N C 1.878 177.247 175.510 -0.234 0.000 1.016 53 N CA 1.058 53.948 53.050 -0.267 0.000 0.863 53 N CB -0.133 38.280 38.487 -0.124 0.000 0.983 53 N HN 0.347 nan 8.380 nan 0.000 0.429 54 A N 0.933 123.581 122.820 -0.286 0.000 1.929 54 A HA 0.093 4.412 4.320 -0.002 0.000 0.216 54 A C 2.292 179.665 177.584 -0.352 0.000 1.176 54 A CA 1.430 53.289 52.037 -0.296 0.000 0.628 54 A CB -0.704 18.099 19.000 -0.330 0.000 0.816 54 A HN 0.320 nan 8.150 nan 0.000 0.444 55 A N 0.035 122.563 122.820 -0.486 0.000 1.898 55 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 55 A C 2.084 179.529 177.584 -0.230 0.000 1.181 55 A CA 1.513 53.322 52.037 -0.379 0.000 0.620 55 A CB -0.569 18.202 19.000 -0.381 0.000 0.819 55 A HN 0.486 nan 8.150 nan 0.000 0.442 56 I N -0.467 119.964 120.570 -0.232 0.000 2.353 56 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 56 I C 2.524 178.581 176.117 -0.100 0.000 1.119 56 I CA 1.060 62.275 61.300 -0.142 0.000 1.417 56 I CB -0.393 37.529 38.000 -0.130 0.000 1.078 56 I HN 0.389 nan 8.210 nan 0.000 0.421 57 G N -0.301 108.430 108.800 -0.115 0.000 2.572 57 G HA2 0.147 4.106 3.960 -0.002 0.000 0.216 57 G HA3 0.147 4.106 3.960 -0.002 0.000 0.216 57 G C 1.372 176.225 174.900 -0.078 0.000 1.133 57 G CA 0.663 45.715 45.100 -0.081 0.000 0.791 57 G HN 0.563 nan 8.290 nan 0.000 0.538 58 G N -0.497 108.243 108.800 -0.101 0.000 2.159 58 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.227 58 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.227 58 G C 1.149 175.998 174.900 -0.084 0.000 0.986 58 G CA 0.947 45.997 45.100 -0.083 0.000 0.651 58 G HN 1.370 nan 8.290 nan 0.000 0.523 59 S N -0.734 114.902 115.700 -0.107 0.000 2.539 59 S HA 0.713 5.182 4.470 -0.002 0.000 0.221 59 S C 1.188 175.719 174.600 -0.116 0.000 0.987 59 S CA 1.181 59.326 58.200 -0.092 0.000 0.929 59 S CB 0.663 63.816 63.200 -0.077 0.000 0.832 59 S HN 1.859 nan 8.310 nan 0.000 0.492 60 A N 1.841 124.547 122.820 -0.190 0.000 2.511 60 A HA 0.374 4.693 4.320 -0.002 0.000 0.242 60 A C 0.073 177.621 177.584 -0.060 0.000 1.069 60 A CA -0.077 51.809 52.037 -0.253 0.000 0.763 60 A CB -0.017 18.658 19.000 -0.541 0.000 1.001 60 A HN 0.351 nan 8.150 nan 0.000 0.498 61 D N 2.368 122.800 120.400 0.053 0.000 2.518 61 D HA 0.491 5.130 4.640 -0.002 0.000 0.230 61 D C 1.026 177.398 176.300 0.119 0.000 1.138 61 D CA 0.343 54.379 54.000 0.060 0.000 0.964 61 D CB 0.564 41.388 40.800 0.039 0.000 1.011 61 D HN 0.464 nan 8.370 nan 0.000 0.517 62 A N 3.214 126.098 122.820 0.107 0.000 1.933 62 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 62 A C 2.150 179.678 177.584 -0.093 0.000 1.175 62 A CA 1.679 53.781 52.037 0.109 0.000 0.628 62 A CB -0.461 18.639 19.000 0.168 0.000 0.814 62 A HN 0.565 nan 8.150 nan 0.000 0.444 63 A N -0.462 122.146 122.820 -0.354 0.000 1.902 63 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 63 A C 2.410 179.837 177.584 -0.262 0.000 1.181 63 A CA 1.934 53.578 52.037 -0.655 0.000 0.623 63 A CB -1.362 17.188 19.000 -0.749 0.000 0.818 63 A HN 0.721 nan 8.150 nan 0.000 0.443 64 G N -0.464 108.251 108.800 -0.142 0.000 2.402 64 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.216 64 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.216 64 G C 1.491 176.371 174.900 -0.034 0.000 1.162 64 G CA 1.151 46.211 45.100 -0.066 0.000 0.777 64 G HN 0.436 nan 8.290 nan 0.000 0.539 65 L N 1.191 122.401 121.223 -0.022 0.000 2.056 65 L HA 0.204 4.543 4.340 -0.002 0.000 0.207 65 L C 3.109 180.002 176.870 0.037 0.000 1.078 65 L CA 1.957 56.791 54.840 -0.009 0.000 0.749 65 L CB -0.588 41.351 42.059 -0.200 0.000 0.901 65 L HN 0.232 nan 8.230 nan 0.000 0.433 66 A N -1.661 121.098 122.820 -0.101 0.000 1.883 66 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 66 A C 2.533 180.098 177.584 -0.031 0.000 1.186 66 A CA 2.057 54.011 52.037 -0.138 0.000 0.624 66 A CB -1.218 17.701 19.000 -0.136 0.000 0.822 66 A HN 0.495 nan 8.150 nan 0.000 0.444 67 S N -0.778 114.897 115.700 -0.042 0.000 2.368 67 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 67 S C 2.175 176.765 174.600 -0.016 0.000 1.030 67 S CA 1.592 59.775 58.200 -0.029 0.000 0.999 67 S CB -0.325 62.847 63.200 -0.047 0.000 0.844 67 S HN 0.604 nan 8.310 nan 0.000 0.459 68 R N -0.781 119.709 120.500 -0.016 0.000 2.096 68 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 68 R C 2.216 178.453 176.300 -0.106 0.000 1.127 68 R CA 1.740 57.802 56.100 -0.064 0.000 0.968 68 R CB -0.406 29.843 30.300 -0.085 0.000 0.861 68 R HN 0.554 nan 8.270 nan 0.000 0.440 69 H N 0.207 119.267 119.070 -0.017 0.000 2.389 69 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 69 H C 1.744 177.074 175.328 0.004 0.000 1.081 69 H CA 1.300 57.367 56.048 0.031 0.000 1.345 69 H CB 0.160 30.023 29.762 0.167 0.000 1.393 69 H HN 0.049 nan 8.280 nan 0.000 0.520 70 K N -0.213 120.237 120.400 0.084 0.000 2.147 70 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 70 K C 2.203 178.802 176.600 -0.001 0.000 1.049 70 K CA 1.018 57.325 56.287 0.034 0.000 0.936 70 K CB -0.140 32.368 32.500 0.013 0.000 0.722 70 K HN 0.358 nan 8.250 nan 0.000 0.446 71 G N 0.659 109.444 108.800 -0.024 0.000 2.625 71 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.214 71 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.214 71 G C 1.233 176.092 174.900 -0.068 0.000 1.132 71 G CA 0.172 45.244 45.100 -0.047 0.000 0.782 71 G HN 0.093 nan 8.290 nan 0.000 0.538 72 R N 0.021 120.475 120.500 -0.076 0.000 2.543 72 R HA 0.142 4.481 4.340 -0.002 0.000 0.323 72 R C 0.285 176.543 176.300 -0.069 0.000 1.002 72 R CA -0.528 55.509 56.100 -0.105 0.000 1.106 72 R CB -0.294 29.900 30.300 -0.178 0.000 1.280 72 R HN 0.162 nan 8.270 nan 0.000 0.549 73 N N 0.323 119.004 118.700 -0.032 0.000 2.740 73 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 73 N C -0.930 174.577 175.510 -0.005 0.000 1.062 73 N CA 0.702 53.744 53.050 -0.013 0.000 0.704 73 N CB -1.317 37.158 38.487 -0.020 0.000 0.968 73 N HN -0.017 nan 8.380 nan 0.000 0.547 74 V N -0.585 119.348 119.914 0.033 0.000 2.448 74 V HA 0.881 5.000 4.120 -0.002 0.000 0.295 74 V C 1.106 177.286 176.094 0.144 0.000 1.025 74 V CA -0.000 62.339 62.300 0.066 0.000 0.859 74 V CB 1.913 33.816 31.823 0.134 0.000 0.988 74 V HN 0.379 nan 8.190 nan 0.000 0.431 75 G N 2.282 111.156 108.800 0.124 0.000 3.247 75 G HA2 0.425 4.384 3.960 -0.002 0.000 0.226 75 G HA3 0.425 4.384 3.960 -0.002 0.000 0.226 75 G C 0.808 175.817 174.900 0.181 0.000 1.220 75 G CA 0.378 45.555 45.100 0.128 0.000 0.875 75 G HN 0.477 nan 8.290 nan 0.000 0.606 76 S N 0.155 115.929 115.700 0.124 0.000 2.365 76 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 76 S C 2.740 177.501 174.600 0.268 0.000 1.039 76 S CA 1.991 60.292 58.200 0.168 0.000 1.033 76 S CB -0.614 62.685 63.200 0.165 0.000 0.887 76 S HN 0.877 nan 8.310 nan 0.000 0.447 77 A N 1.542 124.482 122.820 0.200 0.000 1.865 77 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 77 A C 2.037 179.711 177.584 0.149 0.000 1.191 77 A CA 1.968 54.113 52.037 0.181 0.000 0.623 77 A CB -0.799 18.272 19.000 0.117 0.000 0.826 77 A HN 0.482 nan 8.150 nan 0.000 0.444 78 E N -0.858 119.381 120.200 0.066 0.000 2.085 78 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 78 E C 1.601 178.138 176.600 -0.104 0.000 0.994 78 E CA 1.512 57.856 56.400 -0.095 0.000 0.801 78 E CB -0.417 29.078 29.700 -0.343 0.000 0.743 78 E HN 0.685 nan 8.360 nan 0.000 0.453 79 F N 0.068 119.975 119.950 -0.071 0.000 2.234 79 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 79 F C 2.348 178.078 175.800 -0.116 0.000 1.087 79 F CA 1.208 59.135 58.000 -0.122 0.000 1.340 79 F CB -0.054 38.821 39.000 -0.209 0.000 1.031 79 F HN 0.186 nan 8.300 nan 0.000 0.500 80 H N -0.250 118.900 119.070 0.134 0.000 2.389 80 H HA -0.079 4.475 4.556 -0.002 0.000 0.299 80 H C 1.777 177.149 175.328 0.073 0.000 1.081 80 H CA 1.646 57.748 56.048 0.089 0.000 1.345 80 H CB -0.563 29.241 29.762 0.070 0.000 1.393 80 H HN 0.414 nan 8.280 nan 0.000 0.520 81 N N 0.412 119.210 118.700 0.163 0.000 2.142 81 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 81 N C 2.159 177.743 175.510 0.123 0.000 1.023 81 N CA 0.788 53.914 53.050 0.127 0.000 0.852 81 N CB 0.029 38.505 38.487 -0.018 0.000 0.998 81 N HN 0.199 nan 8.380 nan 0.000 0.424 82 A N 1.738 124.597 122.820 0.064 0.000 1.933 82 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 82 A C 2.070 179.746 177.584 0.152 0.000 1.175 82 A CA 1.288 53.401 52.037 0.127 0.000 0.628 82 A CB -0.457 18.498 19.000 -0.075 0.000 0.814 82 A HN 0.199 nan 8.150 nan 0.000 0.444 83 K N -0.270 120.175 120.400 0.075 0.000 2.063 83 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 83 K C 2.143 178.793 176.600 0.083 0.000 1.048 83 K CA 1.338 57.656 56.287 0.052 0.000 0.928 83 K CB -0.334 32.188 32.500 0.036 0.000 0.713 83 K HN 0.380 nan 8.250 nan 0.000 0.442 84 A N 0.662 123.549 122.820 0.112 0.000 1.902 84 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 84 A C 2.421 180.076 177.584 0.119 0.000 1.181 84 A CA 1.639 53.741 52.037 0.108 0.000 0.623 84 A CB -0.926 18.143 19.000 0.114 0.000 0.818 84 A HN 0.569 nan 8.150 nan 0.000 0.443 85 C N -1.375 118.019 119.300 0.156 0.000 2.440 85 C HA -0.025 4.434 4.460 -0.002 0.000 0.278 85 C C 2.500 177.649 174.990 0.265 0.000 1.295 85 C CA 1.063 60.184 59.018 0.172 0.000 1.738 85 C CB -1.335 26.470 27.740 0.109 0.000 1.987 85 C HN 0.652 nan 8.230 nan 0.000 0.492 86 L N 1.672 123.063 121.223 0.280 0.000 2.156 86 L HA 0.074 4.413 4.340 -0.002 0.000 0.208 86 L C 2.531 179.459 176.870 0.096 0.000 1.095 86 L CA 2.006 56.923 54.840 0.127 0.000 0.770 86 L CB -0.857 41.080 42.059 -0.203 0.000 0.914 86 L HN 0.247 nan 8.230 nan 0.000 0.439 87 A N -0.544 122.328 122.820 0.087 0.000 1.902 87 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 87 A C 2.314 179.954 177.584 0.093 0.000 1.181 87 A CA 1.851 53.936 52.037 0.080 0.000 0.623 87 A CB -0.442 18.595 19.000 0.063 0.000 0.818 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 K N -0.320 120.140 120.400 0.099 0.000 2.057 88 K HA -0.043 4.276 4.320 -0.002 0.000 0.207 88 K C 2.321 178.991 176.600 0.117 0.000 1.049 88 K CA 1.105 57.446 56.287 0.091 0.000 0.931 88 K CB -0.314 32.233 32.500 0.078 0.000 0.714 88 K HN 0.437 nan 8.250 nan 0.000 0.440 89 A N 1.086 124.000 122.820 0.157 0.000 1.898 89 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 89 A C 2.426 180.150 177.584 0.233 0.000 1.181 89 A CA 1.392 53.555 52.037 0.209 0.000 0.620 89 A CB -0.953 18.184 19.000 0.229 0.000 0.819 89 A HN 0.398 nan 8.150 nan 0.000 0.442 90 C N -1.310 118.100 119.300 0.182 0.000 2.432 90 C HA -0.064 4.395 4.460 -0.002 0.000 0.277 90 C C 3.289 178.360 174.990 0.136 0.000 1.249 90 C CA 1.416 60.539 59.018 0.175 0.000 1.725 90 C CB -1.113 26.737 27.740 0.184 0.000 2.028 90 C HN 0.667 nan 8.230 nan 0.000 0.477 91 S N 0.556 116.321 115.700 0.107 0.000 2.382 91 S HA -0.112 4.357 4.470 -0.002 0.000 0.228 91 S C 1.992 176.619 174.600 0.044 0.000 1.027 91 S CA 1.457 59.698 58.200 0.067 0.000 0.991 91 S CB -0.316 62.916 63.200 0.053 0.000 0.823 91 S HN 0.613 nan 8.310 nan 0.000 0.469 92 A N 0.083 122.936 122.820 0.055 0.000 2.070 92 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 92 A C 1.655 179.122 177.584 -0.195 0.000 1.159 92 A CA 1.265 53.274 52.037 -0.047 0.000 0.656 92 A CB -0.578 18.404 19.000 -0.030 0.000 0.800 92 A HN 0.771 nan 8.150 nan 0.000 0.453 93 H N -1.836 117.221 119.070 -0.020 0.000 2.672 93 H HA 0.260 4.815 4.556 -0.002 0.000 0.277 93 H C 1.425 176.706 175.328 -0.078 0.000 1.074 93 H CA 0.363 56.377 56.048 -0.056 0.000 1.173 93 H CB 0.304 30.014 29.762 -0.086 0.000 1.558 93 H HN 0.592 nan 8.280 nan 0.000 0.539 94 G N 1.704 110.519 108.800 0.026 0.000 2.249 94 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.273 94 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.273 94 G C 0.351 175.238 174.900 -0.021 0.000 1.036 94 G CA 0.417 45.517 45.100 -0.001 0.000 0.824 94 G HN 0.619 nan 8.290 nan 0.000 0.504 95 A N -0.145 122.663 122.820 -0.021 0.000 2.293 95 A HA 0.861 5.180 4.320 -0.002 0.000 0.302 95 A C -1.494 176.121 177.584 0.052 0.000 1.119 95 A CA -1.370 50.609 52.037 -0.096 0.000 0.823 95 A CB 0.751 19.592 19.000 -0.266 0.000 1.097 95 A HN 0.186 nan 8.150 nan 0.000 0.491 96 P HA 0.134 nan 4.420 nan 0.000 0.266 96 P C -0.598 176.846 177.300 0.239 0.000 1.195 96 P CA 0.094 63.304 63.100 0.182 0.000 0.768 96 P CB 0.333 32.170 31.700 0.230 0.000 0.838 97 D N 1.140 121.639 120.400 0.165 0.000 2.399 97 D HA 0.074 4.713 4.640 -0.002 0.000 0.241 97 D C 0.314 176.695 176.300 0.134 0.000 1.133 97 D CA 0.066 54.150 54.000 0.139 0.000 0.890 97 D CB 0.348 41.207 40.800 0.100 0.000 1.201 97 D HN 0.240 nan 8.370 nan 0.000 0.432 98 L N 2.938 124.207 121.223 0.077 0.000 2.965 98 L HA 0.317 4.656 4.340 -0.002 0.000 0.254 98 L C 2.068 178.941 176.870 0.004 0.000 1.220 98 L CA -0.284 54.566 54.840 0.017 0.000 1.023 98 L CB 0.442 42.453 42.059 -0.082 0.000 1.355 98 L HN 0.663 nan 8.230 nan 0.000 0.545 99 G N -0.465 108.331 108.800 -0.006 0.000 2.442 99 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.219 99 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.219 99 G C 1.172 175.995 174.900 -0.128 0.000 1.141 99 G CA 0.917 45.964 45.100 -0.089 0.000 0.763 99 G HN 0.440 nan 8.290 nan 0.000 0.554 100 H N 0.545 119.612 119.070 -0.006 0.000 2.389 100 H HA 0.201 4.756 4.556 -0.002 0.000 0.299 100 H C 2.832 178.149 175.328 -0.018 0.000 1.081 100 H CA 1.224 57.265 56.048 -0.011 0.000 1.345 100 H CB -0.064 29.692 29.762 -0.010 0.000 1.393 100 H HN 0.414 nan 8.280 nan 0.000 0.520 101 A N 0.979 123.853 122.820 0.090 0.000 1.902 101 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 101 A C 2.049 179.659 177.584 0.043 0.000 1.181 101 A CA 1.399 53.467 52.037 0.052 0.000 0.623 101 A CB -0.314 18.694 19.000 0.014 0.000 0.818 101 A HN 0.252 nan 8.150 nan 0.000 0.443 102 I N 0.558 121.132 120.570 0.007 0.000 2.315 102 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 102 I C 1.582 177.662 176.117 -0.063 0.000 1.117 102 I CA 1.266 62.560 61.300 -0.010 0.000 1.404 102 I CB -1.578 36.418 38.000 -0.007 0.000 1.071 102 I HN 0.251 nan 8.210 nan 0.000 0.419 103 D N 1.166 121.529 120.400 -0.060 0.000 2.178 103 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 103 D C 1.731 177.989 176.300 -0.070 0.000 0.980 103 D CA 1.107 55.061 54.000 -0.076 0.000 0.842 103 D CB -0.144 40.621 40.800 -0.058 0.000 0.948 103 D HN 0.302 nan 8.370 nan 0.000 0.472 104 D N 0.189 120.574 120.400 -0.024 0.000 2.117 104 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 104 D C 2.303 178.600 176.300 -0.006 0.000 0.987 104 D CA 0.442 54.440 54.000 -0.004 0.000 0.829 104 D CB -0.184 40.649 40.800 0.055 0.000 0.961 104 D HN 0.291 nan 8.370 nan 0.000 0.460 105 I N 0.465 121.001 120.570 -0.057 0.000 2.252 105 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 105 I C 2.406 178.368 176.117 -0.259 0.000 1.102 105 I CA 0.574 61.769 61.300 -0.175 0.000 1.385 105 I CB -0.161 37.589 38.000 -0.417 0.000 1.064 105 I HN -0.052 nan 8.210 nan 0.000 0.414 106 L N 0.598 121.660 121.223 -0.269 0.000 2.127 106 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 106 L C 2.702 179.464 176.870 -0.179 0.000 1.089 106 L CA 1.622 56.315 54.840 -0.244 0.000 0.757 106 L CB -0.588 41.325 42.059 -0.243 0.000 0.899 106 L HN 0.393 nan 8.230 nan 0.000 0.434 107 S N -1.768 113.806 115.700 -0.209 0.000 2.507 107 S HA -0.185 4.284 4.470 -0.002 0.000 0.235 107 S C 1.291 175.634 174.600 -0.429 0.000 0.988 107 S CA 0.922 58.942 58.200 -0.299 0.000 0.944 107 S CB -0.498 62.489 63.200 -0.353 0.000 0.762 107 S HN 0.587 nan 8.310 nan 0.000 0.526 108 H N -0.377 118.631 119.070 -0.104 0.000 2.672 108 H HA 0.538 5.093 4.556 -0.002 0.000 0.277 108 H C 0.214 175.479 175.328 -0.104 0.000 1.074 108 H CA -0.378 55.615 56.048 -0.092 0.000 1.173 108 H CB 0.354 30.059 29.762 -0.096 0.000 1.558 108 H HN 0.282 nan 8.280 nan 0.000 0.539 109 L N 0.000 121.192 121.223 -0.052 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 109 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502