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 1jr0_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.407 nan 4.420 nan 0.000 0.274 2 P C 0.264 177.566 177.300 0.003 0.000 1.231 2 P CA -0.422 62.680 63.100 0.004 0.000 0.790 2 P CB 0.898 32.605 31.700 0.012 0.000 0.951 3 Q N 0.573 120.371 119.800 -0.003 0.000 2.384 3 Q HA 0.078 4.418 4.340 0.000 0.000 0.207 3 Q C -0.021 175.975 176.000 -0.005 0.000 0.904 3 Q CA 0.472 56.273 55.803 -0.004 0.000 0.933 3 Q CB 0.137 28.872 28.738 -0.006 0.000 1.077 3 Q HN 0.714 nan 8.270 nan 0.000 0.522 4 N N -1.844 116.852 118.700 -0.007 0.000 3.046 4 N HA 0.118 4.858 4.740 0.000 0.000 0.243 4 N C -0.067 175.433 175.510 -0.016 0.000 1.452 4 N CA -0.626 52.416 53.050 -0.012 0.000 0.882 4 N CB 0.202 38.681 38.487 -0.015 0.000 1.425 4 N HN -0.100 nan 8.380 nan 0.000 0.517 5 I N -0.433 120.123 120.570 -0.025 0.000 2.493 5 I HA -0.188 3.982 4.170 0.000 0.000 0.254 5 I C 0.963 177.055 176.117 -0.042 0.000 1.160 5 I CA 1.495 62.773 61.300 -0.037 0.000 1.445 5 I CB -0.082 37.889 38.000 -0.049 0.000 1.086 5 I HN 0.725 nan 8.210 nan 0.000 0.433 6 T N 0.532 115.064 114.554 -0.037 0.000 2.737 6 T HA -0.148 4.202 4.350 0.000 0.000 0.265 6 T C 1.439 176.121 174.700 -0.031 0.000 1.038 6 T CA 1.645 63.721 62.100 -0.040 0.000 1.144 6 T CB -0.261 68.585 68.868 -0.037 0.000 0.866 6 T HN 0.385 nan 8.240 nan 0.000 0.434 7 D N 0.924 121.311 120.400 -0.022 0.000 2.144 7 D HA 0.014 4.654 4.640 0.000 0.000 0.200 7 D C 2.049 178.346 176.300 -0.004 0.000 0.978 7 D CA 0.410 54.399 54.000 -0.018 0.000 0.833 7 D CB -0.430 40.360 40.800 -0.016 0.000 0.961 7 D HN 0.246 nan 8.370 nan 0.000 0.470 8 L N 0.138 121.366 121.223 0.010 0.000 2.017 8 L HA -0.187 4.153 4.340 0.000 0.000 0.208 8 L C 2.476 179.409 176.870 0.106 0.000 1.073 8 L CA 1.285 56.161 54.840 0.059 0.000 0.745 8 L CB -0.254 41.833 42.059 0.047 0.000 0.894 8 L HN 0.099 nan 8.230 nan 0.000 0.432 9 c N -0.007 118.604 118.600 0.019 0.000 2.403 9 c HA -0.183 4.388 4.570 0.000 0.000 0.277 9 c C 2.980 177.096 174.090 0.043 0.000 1.248 9 c CA 0.937 57.259 56.329 -0.013 0.000 1.762 9 c CB -1.094 41.360 42.510 -0.093 0.000 2.014 9 c HN 0.688 nan 8.230 nan 0.000 0.486 10 A N -0.479 122.342 122.820 0.002 0.000 2.172 10 A HA -0.092 4.228 4.320 0.000 0.000 0.216 10 A C 1.904 179.443 177.584 -0.074 0.000 1.154 10 A CA 1.178 53.196 52.037 -0.032 0.000 0.701 10 A CB -0.546 18.429 19.000 -0.041 0.000 0.789 10 A HN 0.801 nan 8.150 nan 0.000 0.465 11 E N -1.607 118.545 120.200 -0.080 0.000 2.482 11 E HA -0.026 4.325 4.350 0.000 0.000 0.196 11 E C -0.771 175.509 176.600 -0.533 0.000 1.047 11 E CA 0.248 56.472 56.400 -0.294 0.000 0.869 11 E CB 0.005 29.489 29.700 -0.361 0.000 0.836 11 E HN 0.771 nan 8.360 nan 0.000 0.520 12 Y N -0.310 119.922 120.300 -0.113 0.000 2.429 12 Y HA 0.262 4.812 4.550 0.000 0.000 0.342 12 Y C 0.159 176.013 175.900 -0.077 0.000 1.004 12 Y CA -0.979 57.091 58.100 -0.050 0.000 1.075 12 Y CB 0.982 39.469 38.460 0.046 0.000 1.214 12 Y HN -0.085 nan 8.280 nan 0.000 0.455 13 H N 1.116 120.334 119.070 0.247 0.000 2.771 13 H HA 0.114 4.670 4.556 0.000 0.000 0.364 13 H C -0.014 175.461 175.328 0.245 0.000 1.133 13 H CA 0.768 56.927 56.048 0.185 0.000 1.423 13 H CB 0.194 30.040 29.762 0.140 0.000 1.425 13 H HN 0.725 nan 8.280 nan 0.000 0.606 14 N N -0.617 118.260 118.700 0.294 0.000 2.776 14 N HA -0.193 4.547 4.740 0.000 0.000 0.249 14 N C -0.919 174.705 175.510 0.190 0.000 1.111 14 N CA 0.652 53.844 53.050 0.237 0.000 0.711 14 N CB -0.917 37.740 38.487 0.283 0.000 1.065 14 N HN 0.711 nan 8.380 nan 0.000 0.556 15 T N -2.303 112.290 114.554 0.066 0.000 2.942 15 T HA 0.684 5.035 4.350 0.000 0.000 0.289 15 T C -0.402 174.252 174.700 -0.076 0.000 1.044 15 T CA -0.794 61.249 62.100 -0.095 0.000 1.023 15 T CB 2.747 71.476 68.868 -0.231 0.000 1.123 15 T HN 0.316 nan 8.240 nan 0.000 0.512 16 Q N 0.200 119.933 119.800 -0.113 0.000 2.534 16 Q HA 0.614 4.954 4.340 0.000 0.000 0.290 16 Q C -1.656 174.270 176.000 -0.123 0.000 0.991 16 Q CA -1.228 54.509 55.803 -0.109 0.000 0.783 16 Q CB 1.445 30.112 28.738 -0.118 0.000 1.470 16 Q HN 0.551 nan 8.270 nan 0.000 0.406 17 I N 2.067 122.552 120.570 -0.142 0.000 2.396 17 I HA 0.316 4.487 4.170 0.000 0.000 0.292 17 I C -0.616 175.358 176.117 -0.237 0.000 0.999 17 I CA -0.410 60.812 61.300 -0.131 0.000 1.310 17 I CB 0.816 38.756 38.000 -0.101 0.000 1.404 17 I HN 0.699 nan 8.210 nan 0.000 0.496 18 H N 2.987 122.014 119.070 -0.071 0.000 2.476 18 H HA 0.385 4.941 4.556 0.000 0.000 0.328 18 H C -0.318 174.936 175.328 -0.124 0.000 1.073 18 H CA -0.303 55.708 56.048 -0.062 0.000 1.229 18 H CB 1.276 31.007 29.762 -0.052 0.000 1.432 18 H HN 0.398 nan 8.280 nan 0.000 0.477 19 T N 5.262 119.818 114.554 0.004 0.000 2.743 19 T HA 0.132 4.482 4.350 0.000 0.000 0.292 19 T C 0.738 175.395 174.700 -0.071 0.000 0.972 19 T CA -0.641 61.432 62.100 -0.045 0.000 0.967 19 T CB 0.844 69.689 68.868 -0.037 0.000 0.926 19 T HN 0.278 nan 8.240 nan 0.000 0.459 20 L N 2.034 123.166 121.223 -0.151 0.000 2.349 20 L HA 0.285 4.625 4.340 0.000 0.000 0.200 20 L C 1.130 177.936 176.870 -0.106 0.000 1.064 20 L CA 0.689 55.386 54.840 -0.238 0.000 0.821 20 L CB -1.108 40.586 42.059 -0.608 0.000 1.027 20 L HN 0.673 nan 8.230 nan 0.000 0.476 21 N N 2.229 120.893 118.700 -0.060 0.000 2.699 21 N HA -0.223 4.517 4.740 0.000 0.000 0.256 21 N C -0.387 175.149 175.510 0.043 0.000 0.993 21 N CA 1.029 54.078 53.050 -0.001 0.000 0.759 21 N CB -0.746 37.739 38.487 -0.002 0.000 0.906 21 N HN 0.456 nan 8.380 nan 0.000 0.541 22 D N -0.510 119.948 120.400 0.097 0.000 2.623 22 D HA 0.235 4.875 4.640 0.000 0.000 0.241 22 D C -0.704 175.787 176.300 0.320 0.000 1.241 22 D CA -0.688 53.429 54.000 0.194 0.000 0.788 22 D CB 1.092 42.029 40.800 0.229 0.000 1.413 22 D HN 0.206 nan 8.370 nan 0.000 0.429 23 K N 1.177 121.732 120.400 0.258 0.000 2.219 23 K HA 0.428 4.748 4.320 0.000 0.000 0.258 23 K C 0.141 176.880 176.600 0.231 0.000 1.008 23 K CA -0.514 55.903 56.287 0.215 0.000 0.928 23 K CB 0.722 33.282 32.500 0.101 0.000 0.983 23 K HN 0.371 nan 8.250 nan 0.000 0.484 24 I N 2.460 123.068 120.570 0.063 0.000 2.556 24 I HA -0.046 4.124 4.170 0.000 0.000 0.284 24 I C 0.818 176.991 176.117 0.095 0.000 1.114 24 I CA -0.161 61.018 61.300 -0.203 0.000 1.418 24 I CB 0.255 38.227 38.000 -0.048 0.000 1.394 24 I HN 0.696 nan 8.210 nan 0.000 0.552 25 F N 5.225 125.097 119.950 -0.130 0.000 2.270 25 F HA 0.017 4.544 4.527 0.000 0.000 0.295 25 F C 1.223 177.084 175.800 0.102 0.000 1.087 25 F CA 0.505 58.529 58.000 0.039 0.000 1.365 25 F CB 0.371 39.378 39.000 0.011 0.000 1.056 25 F HN 0.532 nan 8.300 nan 0.000 0.506 26 S N -1.363 114.339 115.700 0.003 0.000 2.541 26 S HA 0.396 4.866 4.470 0.000 0.000 0.271 26 S C -1.670 172.737 174.600 -0.322 0.000 1.133 26 S CA -0.597 57.458 58.200 -0.241 0.000 0.876 26 S CB 1.435 64.568 63.200 -0.112 0.000 1.105 26 S HN 0.199 nan 8.310 nan 0.000 0.470 27 Y N 1.431 121.307 120.300 -0.706 0.000 2.361 27 Y HA 0.656 5.206 4.550 0.000 0.000 0.337 27 Y C -0.862 174.843 175.900 -0.324 0.000 0.965 27 Y CA -0.100 57.683 58.100 -0.528 0.000 1.091 27 Y CB 2.157 40.189 38.460 -0.713 0.000 1.182 27 Y HN 0.885 nan 8.280 nan 0.000 0.450 28 T N 6.498 120.572 114.554 -0.800 0.000 2.861 28 T HA 0.454 4.804 4.350 0.000 0.000 0.287 28 T C -1.374 172.911 174.700 -0.692 0.000 1.003 28 T CA -0.869 60.901 62.100 -0.551 0.000 0.977 28 T CB 1.429 70.116 68.868 -0.302 0.000 0.996 28 T HN 0.720 nan 8.240 nan 0.000 0.448 29 E N 0.565 120.530 120.200 -0.393 0.000 2.356 29 E HA 0.711 5.061 4.350 0.000 0.000 0.275 29 E C -1.307 175.229 176.600 -0.108 0.000 0.904 29 E CA -0.955 55.300 56.400 -0.241 0.000 0.757 29 E CB 2.043 31.671 29.700 -0.120 0.000 1.232 29 E HN 0.420 nan 8.360 nan 0.000 0.442 30 S N 1.713 117.368 115.700 -0.074 0.000 2.536 30 S HA 0.400 4.871 4.470 0.000 0.000 0.287 30 S C -0.105 174.482 174.600 -0.022 0.000 1.101 30 S CA -0.818 57.355 58.200 -0.044 0.000 0.950 30 S CB 1.020 64.191 63.200 -0.048 0.000 1.056 30 S HN 0.653 nan 8.310 nan 0.000 0.481 31 L N 2.706 123.922 121.223 -0.013 0.000 2.693 31 L HA 0.720 5.061 4.340 0.000 0.000 0.235 31 L C 0.799 177.665 176.870 -0.006 0.000 1.127 31 L CA -0.181 54.656 54.840 -0.006 0.000 0.914 31 L CB -0.542 41.517 42.059 -0.000 0.000 1.193 31 L HN 0.577 nan 8.230 nan 0.000 0.502 32 A N 1.064 123.878 122.820 -0.010 0.000 2.511 32 A HA 0.522 4.842 4.320 0.000 0.000 0.242 32 A C 1.003 178.584 177.584 -0.006 0.000 1.069 32 A CA 0.266 52.298 52.037 -0.009 0.000 0.763 32 A CB -0.424 18.568 19.000 -0.012 0.000 1.001 32 A HN 0.446 nan 8.150 nan 0.000 0.498 33 G N 1.273 110.070 108.800 -0.004 0.000 2.340 33 G HA2 0.392 4.352 3.960 0.000 0.000 0.245 33 G HA3 0.392 4.352 3.960 0.000 0.000 0.245 33 G C 0.534 175.433 174.900 -0.002 0.000 1.294 33 G CA 0.108 45.207 45.100 -0.002 0.000 0.896 33 G HN 0.949 nan 8.290 nan 0.000 0.522 34 K N 0.595 120.996 120.400 0.001 0.000 3.500 34 K HA -0.149 4.172 4.320 0.000 0.000 0.313 34 K C 0.661 177.262 176.600 0.002 0.000 1.338 34 K CA 1.117 57.405 56.287 0.002 0.000 0.963 34 K CB -0.949 31.551 32.500 0.001 0.000 1.267 34 K HN 0.624 nan 8.250 nan 0.000 0.448 35 R N 0.849 121.348 120.500 -0.002 0.000 2.734 35 R HA 0.121 4.461 4.340 0.000 0.000 0.395 35 R C -0.727 175.567 176.300 -0.009 0.000 1.096 35 R CA -0.255 55.842 56.100 -0.005 0.000 1.071 35 R CB 0.462 30.755 30.300 -0.011 0.000 1.348 35 R HN 0.155 nan 8.270 nan 0.000 0.600 36 E N 2.543 122.741 120.200 -0.003 0.000 1.791 36 E HA 0.151 4.501 4.350 0.000 0.000 0.263 36 E C 0.545 177.143 176.600 -0.003 0.000 1.213 36 E CA 0.188 56.586 56.400 -0.004 0.000 0.991 36 E CB 0.230 29.931 29.700 0.001 0.000 1.068 36 E HN 0.297 nan 8.360 nan 0.000 0.417 37 M N -0.684 118.907 119.600 -0.014 0.000 2.721 37 M HA 0.851 5.331 4.480 0.000 0.000 0.271 37 M C -1.554 174.713 176.300 -0.055 0.000 1.259 37 M CA -1.239 54.051 55.300 -0.016 0.000 0.835 37 M CB 1.917 34.512 32.600 -0.008 0.000 1.689 37 M HN 0.140 nan 8.290 nan 0.000 0.470 38 A N 1.621 124.406 122.820 -0.058 0.000 2.374 38 A HA 0.936 5.256 4.320 0.000 0.000 0.317 38 A C -1.240 176.269 177.584 -0.125 0.000 1.094 38 A CA -0.827 51.114 52.037 -0.160 0.000 0.765 38 A CB 1.321 20.251 19.000 -0.116 0.000 1.268 38 A HN 0.834 nan 8.150 nan 0.000 0.438 39 I N 2.261 122.696 120.570 -0.225 0.000 2.498 39 I HA 0.498 4.668 4.170 0.000 0.000 0.290 39 I C -0.533 175.491 176.117 -0.154 0.000 1.032 39 I CA -0.523 60.701 61.300 -0.126 0.000 1.073 39 I CB 1.913 39.845 38.000 -0.113 0.000 1.251 39 I HN 0.720 nan 8.210 nan 0.000 0.426 40 I N 2.074 122.639 120.570 -0.009 0.000 2.740 40 I HA 0.857 5.027 4.170 0.000 0.000 0.303 40 I C -0.282 175.849 176.117 0.023 0.000 1.044 40 I CA -0.387 60.908 61.300 -0.008 0.000 1.064 40 I CB 2.379 40.418 38.000 0.063 0.000 1.249 40 I HN 0.608 nan 8.210 nan 0.000 0.433 41 T N 0.557 115.080 114.554 -0.051 0.000 2.901 41 T HA 0.695 5.045 4.350 0.000 0.000 0.293 41 T C -0.925 173.693 174.700 -0.135 0.000 1.084 41 T CA -0.531 61.576 62.100 0.013 0.000 1.008 41 T CB 1.663 70.568 68.868 0.062 0.000 1.170 41 T HN 0.485 nan 8.240 nan 0.000 0.509 42 F N 0.712 120.752 119.950 0.149 0.000 2.557 42 F HA 0.509 5.037 4.527 0.000 0.000 0.336 42 F C 1.865 177.636 175.800 -0.049 0.000 1.058 42 F CA -1.261 56.826 58.000 0.146 0.000 0.988 42 F CB 1.952 41.036 39.000 0.141 0.000 1.275 42 F HN 0.818 nan 8.300 nan 0.000 0.488 43 K N -0.049 120.396 120.400 0.076 0.000 2.280 43 K HA -0.168 4.152 4.320 0.000 0.000 0.202 43 K C 0.750 177.234 176.600 -0.193 0.000 1.047 43 K CA 1.758 57.846 56.287 -0.332 0.000 0.942 43 K CB -0.441 31.962 32.500 -0.163 0.000 0.739 43 K HN 0.637 nan 8.250 nan 0.000 0.457 44 N N 0.495 119.183 118.700 -0.020 0.000 2.449 44 N HA 0.014 4.754 4.740 0.000 0.000 0.191 44 N C 1.070 176.550 175.510 -0.049 0.000 1.161 44 N CA 0.890 53.922 53.050 -0.031 0.000 0.863 44 N CB 0.385 38.879 38.487 0.012 0.000 0.980 44 N HN 0.506 nan 8.380 nan 0.000 0.458 45 G N -1.358 107.403 108.800 -0.065 0.000 2.195 45 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 45 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 45 G C 0.240 175.088 174.900 -0.086 0.000 0.984 45 G CA 0.092 45.143 45.100 -0.081 0.000 0.633 45 G HN 0.813 nan 8.290 nan 0.000 0.525 46 A N 0.436 123.230 122.820 -0.044 0.000 2.520 46 A HA 0.601 4.921 4.320 0.000 0.000 0.245 46 A C 0.585 177.993 177.584 -0.293 0.000 1.072 46 A CA 1.544 53.451 52.037 -0.218 0.000 0.761 46 A CB 0.284 19.216 19.000 -0.112 0.000 1.004 46 A HN 0.833 nan 8.150 nan 0.000 0.499 47 T N 2.460 116.612 114.554 -0.671 0.000 2.841 47 T HA 0.673 5.023 4.350 0.000 0.000 0.283 47 T C -1.009 173.183 174.700 -0.846 0.000 1.000 47 T CA 0.057 61.853 62.100 -0.506 0.000 0.977 47 T CB 0.538 69.236 68.868 -0.283 0.000 0.979 47 T HN 0.386 nan 8.240 nan 0.000 0.446 48 F N 1.588 121.560 119.950 0.037 0.000 2.588 48 F HA 0.523 5.050 4.527 0.000 0.000 0.310 48 F C 0.022 175.853 175.800 0.053 0.000 1.082 48 F CA -1.149 56.888 58.000 0.061 0.000 0.929 48 F CB 2.053 41.115 39.000 0.103 0.000 1.254 48 F HN 0.476 nan 8.300 nan 0.000 0.455 49 Q N 0.472 120.423 119.800 0.251 0.000 2.348 49 Q HA 0.813 5.153 4.340 0.000 0.000 0.271 49 Q C -1.777 174.330 176.000 0.180 0.000 1.067 49 Q CA -1.124 54.774 55.803 0.157 0.000 0.839 49 Q CB 2.460 31.265 28.738 0.113 0.000 1.354 49 Q HN 0.440 nan 8.270 nan 0.000 0.447 50 V N 2.430 122.418 119.914 0.122 0.000 2.364 50 V HA 0.154 4.274 4.120 0.000 0.000 0.272 50 V C 0.048 176.200 176.094 0.097 0.000 1.036 50 V CA -0.458 61.912 62.300 0.118 0.000 0.880 50 V CB 0.687 32.562 31.823 0.086 0.000 0.991 50 V HN 0.785 nan 8.190 nan 0.000 0.460 51 E N 2.701 122.981 120.200 0.133 0.000 2.418 51 E HA 0.173 4.523 4.350 0.000 0.000 0.261 51 E C -0.318 176.336 176.600 0.091 0.000 1.070 51 E CA -0.440 56.037 56.400 0.129 0.000 0.931 51 E CB 1.088 30.906 29.700 0.197 0.000 0.954 51 E HN 0.480 nan 8.360 nan 0.000 0.439 52 V N 4.387 124.349 119.914 0.079 0.000 2.617 52 V HA -0.025 4.096 4.120 0.000 0.000 0.304 52 V C -1.971 174.186 176.094 0.105 0.000 1.040 52 V CA -0.915 61.421 62.300 0.059 0.000 1.149 52 V CB -0.119 31.730 31.823 0.043 0.000 0.914 52 V HN 0.607 nan 8.190 nan 0.000 0.487 53 P HA 0.443 nan 4.420 nan 0.000 0.268 53 P C 0.209 177.598 177.300 0.149 0.000 1.205 53 P CA 0.444 63.588 63.100 0.074 0.000 0.771 53 P CB 0.792 32.480 31.700 -0.020 0.000 0.858 54 G N 0.036 108.983 108.800 0.245 0.000 2.548 54 G HA2 0.328 4.288 3.960 0.000 0.000 0.301 54 G HA3 0.328 4.288 3.960 0.000 0.000 0.301 54 G C 0.612 175.534 174.900 0.037 0.000 1.349 54 G CA -0.017 45.143 45.100 0.101 0.000 0.792 54 G HN 0.335 nan 8.290 nan 0.000 0.481 55 S N -0.531 115.148 115.700 -0.035 0.000 2.474 55 S HA -0.149 4.321 4.470 0.000 0.000 0.235 55 S C 1.874 176.407 174.600 -0.112 0.000 0.997 55 S CA 1.878 60.048 58.200 -0.050 0.000 0.949 55 S CB -0.126 63.046 63.200 -0.047 0.000 0.766 55 S HN 0.762 nan 8.310 nan 0.000 0.517 56 Q N 0.985 120.641 119.800 -0.240 0.000 2.435 56 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 56 Q C -0.391 175.392 176.000 -0.361 0.000 0.956 56 Q CA 0.772 56.368 55.803 -0.345 0.000 0.917 56 Q CB -0.773 27.669 28.738 -0.494 0.000 0.997 56 Q HN 0.780 nan 8.270 nan 0.000 0.497 57 H N 1.261 120.282 119.070 -0.082 0.000 2.473 57 H HA 0.460 5.016 4.556 0.000 0.000 0.327 57 H C 0.312 175.625 175.328 -0.024 0.000 1.105 57 H CA -0.808 55.203 56.048 -0.062 0.000 1.280 57 H CB 1.377 31.110 29.762 -0.048 0.000 1.450 57 H HN 0.247 nan 8.280 nan 0.000 0.492 58 I N -1.045 119.598 120.570 0.122 0.000 2.970 58 I HA 0.215 4.385 4.170 0.000 0.000 0.310 58 I C 0.993 177.155 176.117 0.075 0.000 1.010 58 I CA -0.565 60.784 61.300 0.080 0.000 1.228 58 I CB 1.079 39.121 38.000 0.071 0.000 1.433 58 I HN 0.564 nan 8.210 nan 0.000 0.573 59 D N 1.591 122.022 120.400 0.052 0.000 2.133 59 D HA -0.243 4.397 4.640 0.000 0.000 0.195 59 D C 2.089 178.411 176.300 0.036 0.000 0.997 59 D CA 2.361 56.384 54.000 0.039 0.000 0.840 59 D CB 0.111 40.929 40.800 0.030 0.000 0.947 59 D HN 0.771 nan 8.370 nan 0.000 0.452 60 S N -0.780 114.946 115.700 0.043 0.000 2.465 60 S HA -0.222 4.248 4.470 0.000 0.000 0.241 60 S C 1.815 176.439 174.600 0.040 0.000 1.000 60 S CA 0.838 59.063 58.200 0.042 0.000 0.964 60 S CB -0.447 62.783 63.200 0.051 0.000 0.763 60 S HN 0.425 nan 8.310 nan 0.000 0.512 61 Q N 0.313 120.141 119.800 0.046 0.000 2.389 61 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 61 Q C 1.768 177.751 176.000 -0.029 0.000 0.944 61 Q CA 0.377 56.196 55.803 0.027 0.000 0.908 61 Q CB 0.034 28.808 28.738 0.059 0.000 1.002 61 Q HN 0.406 nan 8.270 nan 0.000 0.493 62 K N 1.314 121.702 120.400 -0.021 0.000 2.026 62 K HA -0.126 4.194 4.320 0.000 0.000 0.208 62 K C 1.775 178.357 176.600 -0.031 0.000 1.048 62 K CA 1.268 57.530 56.287 -0.043 0.000 0.929 62 K CB -0.137 32.352 32.500 -0.017 0.000 0.713 62 K HN 0.148 nan 8.250 nan 0.000 0.439 63 K N 0.587 120.981 120.400 -0.010 0.000 2.097 63 K HA -0.059 4.261 4.320 0.000 0.000 0.206 63 K C 2.149 178.746 176.600 -0.004 0.000 1.049 63 K CA 1.209 57.494 56.287 -0.004 0.000 0.933 63 K CB -0.133 32.370 32.500 0.005 0.000 0.717 63 K HN 0.134 nan 8.250 nan 0.000 0.442 64 A N 1.102 123.921 122.820 -0.002 0.000 1.968 64 A HA -0.086 4.234 4.320 0.000 0.000 0.217 64 A C 2.046 179.627 177.584 -0.004 0.000 1.169 64 A CA 1.011 53.051 52.037 0.005 0.000 0.638 64 A CB -0.440 18.571 19.000 0.018 0.000 0.812 64 A HN 0.156 nan 8.150 nan 0.000 0.446 65 I N -0.210 120.339 120.570 -0.036 0.000 2.226 65 I HA -0.214 3.956 4.170 0.000 0.000 0.245 65 I C 2.374 178.482 176.117 -0.015 0.000 1.100 65 I CA 1.183 62.453 61.300 -0.049 0.000 1.374 65 I CB -0.242 37.671 38.000 -0.145 0.000 1.057 65 I HN 0.262 nan 8.210 nan 0.000 0.413 66 E N 0.534 120.726 120.200 -0.014 0.000 2.077 66 E HA -0.244 4.106 4.350 0.000 0.000 0.193 66 E C 2.151 178.760 176.600 0.015 0.000 0.989 66 E CA 1.002 57.405 56.400 0.004 0.000 0.800 66 E CB -0.438 29.262 29.700 0.001 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.258 120.764 120.500 0.011 0.000 2.096 67 R HA -0.136 4.204 4.340 0.000 0.000 0.235 67 R C 2.310 178.624 176.300 0.024 0.000 1.127 67 R CA 1.592 57.701 56.100 0.015 0.000 0.968 67 R CB -0.188 30.119 30.300 0.012 0.000 0.861 67 R HN 0.067 nan 8.270 nan 0.000 0.440 68 M N 1.238 120.855 119.600 0.029 0.000 2.117 68 M HA -0.133 4.347 4.480 0.000 0.000 0.262 68 M C 1.652 177.993 176.300 0.068 0.000 1.065 68 M CA 1.858 57.184 55.300 0.044 0.000 1.114 68 M CB -0.017 32.613 32.600 0.049 0.000 1.361 68 M HN 0.014 nan 8.290 nan 0.000 0.408 69 K N -0.196 120.249 120.400 0.076 0.000 2.097 69 K HA -0.156 4.164 4.320 0.000 0.000 0.206 69 K C 1.596 178.252 176.600 0.094 0.000 1.049 69 K CA 1.474 57.835 56.287 0.124 0.000 0.933 69 K CB -0.362 32.207 32.500 0.116 0.000 0.717 69 K HN 0.388 nan 8.250 nan 0.000 0.442 70 D N 0.174 120.601 120.400 0.045 0.000 2.117 70 D HA -0.123 4.517 4.640 0.000 0.000 0.197 70 D C 1.858 178.152 176.300 -0.011 0.000 0.987 70 D CA 1.362 55.367 54.000 0.008 0.000 0.829 70 D CB -0.433 40.371 40.800 0.006 0.000 0.961 70 D HN 0.117 nan 8.370 nan 0.000 0.460 71 T N 1.055 115.616 114.554 0.012 0.000 2.777 71 T HA -0.044 4.307 4.350 0.000 0.000 0.266 71 T C 2.198 176.904 174.700 0.010 0.000 1.040 71 T CA 0.529 62.635 62.100 0.009 0.000 1.141 71 T CB -0.224 68.657 68.868 0.023 0.000 0.868 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.514 121.764 121.223 0.045 0.000 2.093 72 L HA -0.034 4.306 4.340 0.000 0.000 0.208 72 L C 2.833 179.648 176.870 -0.091 0.000 1.085 72 L CA 1.198 56.083 54.840 0.075 0.000 0.755 72 L CB -0.509 41.683 42.059 0.223 0.000 0.904 72 L HN 0.171 nan 8.230 nan 0.000 0.435 73 R N 0.547 120.862 120.500 -0.309 0.000 2.073 73 R HA -0.207 4.133 4.340 0.000 0.000 0.234 73 R C 2.307 178.452 176.300 -0.258 0.000 1.134 73 R CA 1.762 57.470 56.100 -0.654 0.000 0.952 73 R CB -0.248 29.705 30.300 -0.578 0.000 0.850 73 R HN 0.202 nan 8.270 nan 0.000 0.433 74 I N 0.958 121.444 120.570 -0.139 0.000 2.439 74 I HA -0.059 4.111 4.170 0.000 0.000 0.251 74 I C 2.069 178.150 176.117 -0.059 0.000 1.139 74 I CA 1.315 62.565 61.300 -0.083 0.000 1.438 74 I CB -0.205 37.761 38.000 -0.057 0.000 1.085 74 I HN 0.290 nan 8.210 nan 0.000 0.427 75 A N -0.141 122.661 122.820 -0.031 0.000 1.883 75 A HA -0.312 4.009 4.320 0.000 0.000 0.217 75 A C 2.387 179.964 177.584 -0.011 0.000 1.186 75 A CA 2.116 54.151 52.037 -0.003 0.000 0.624 75 A CB -1.412 17.611 19.000 0.039 0.000 0.822 75 A HN 0.608 nan 8.150 nan 0.000 0.444 76 Y N 0.530 120.767 120.300 -0.105 0.000 2.097 76 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 76 Y C 1.927 177.767 175.900 -0.100 0.000 1.152 76 Y CA 2.068 60.105 58.100 -0.105 0.000 1.136 76 Y CB -0.394 37.981 38.460 -0.142 0.000 0.975 76 Y HN 0.204 nan 8.280 nan 0.000 0.498 77 L N -0.371 120.703 121.223 -0.248 0.000 2.201 77 L HA -0.132 4.208 4.340 0.000 0.000 0.212 77 L C 2.202 178.926 176.870 -0.243 0.000 1.105 77 L CA 1.696 56.365 54.840 -0.284 0.000 0.775 77 L CB -0.716 41.277 42.059 -0.109 0.000 0.913 77 L HN 0.414 nan 8.230 nan 0.000 0.440 78 T N -4.756 109.694 114.554 -0.173 0.000 3.086 78 T HA 0.086 4.436 4.350 0.000 0.000 0.250 78 T C 0.664 175.291 174.700 -0.121 0.000 1.074 78 T CA -0.203 61.823 62.100 -0.122 0.000 0.988 78 T CB 0.019 68.843 68.868 -0.074 0.000 0.988 78 T HN 0.347 nan 8.240 nan 0.000 0.530 79 E N 0.345 120.442 120.200 -0.171 0.000 2.586 79 E HA -0.180 4.170 4.350 0.000 0.000 0.259 79 E C 0.268 176.843 176.600 -0.042 0.000 1.107 79 E CA 0.066 56.392 56.400 -0.124 0.000 0.754 79 E CB -2.035 27.599 29.700 -0.112 0.000 1.335 79 E HN 0.854 nan 8.360 nan 0.000 0.411 80 A N 1.441 124.244 122.820 -0.028 0.000 2.520 80 A HA 0.163 4.483 4.320 0.000 0.000 0.245 80 A C 0.447 178.061 177.584 0.049 0.000 1.072 80 A CA 0.296 52.338 52.037 0.008 0.000 0.761 80 A CB 0.390 19.396 19.000 0.010 0.000 1.004 80 A HN 0.227 nan 8.150 nan 0.000 0.499 81 K N 2.473 122.905 120.400 0.053 0.000 2.416 81 K HA 0.320 4.640 4.320 0.000 0.000 0.283 81 K C -0.647 176.008 176.600 0.091 0.000 1.037 81 K CA -0.151 56.186 56.287 0.083 0.000 0.995 81 K CB 0.305 32.840 32.500 0.058 0.000 0.938 81 K HN 0.433 nan 8.250 nan 0.000 0.475 82 V N 5.182 125.186 119.914 0.149 0.000 2.461 82 V HA 0.020 4.140 4.120 0.000 0.000 0.275 82 V C 1.283 177.403 176.094 0.043 0.000 1.047 82 V CA -0.135 62.240 62.300 0.125 0.000 0.955 82 V CB 1.137 33.114 31.823 0.257 0.000 0.988 82 V HN 0.963 nan 8.190 nan 0.000 0.471 83 E N 4.582 124.788 120.200 0.009 0.000 2.022 83 E HA 0.062 4.412 4.350 0.000 0.000 0.190 83 E C 0.299 176.865 176.600 -0.056 0.000 0.973 83 E CA 0.762 57.150 56.400 -0.019 0.000 0.816 83 E CB 0.418 30.110 29.700 -0.013 0.000 0.781 83 E HN 0.646 nan 8.360 nan 0.000 0.456 84 K N 0.092 120.455 120.400 -0.061 0.000 2.435 84 K HA 0.503 4.823 4.320 0.000 0.000 0.251 84 K C -1.113 175.419 176.600 -0.113 0.000 0.954 84 K CA -0.580 55.654 56.287 -0.087 0.000 0.820 84 K CB 2.303 34.762 32.500 -0.068 0.000 1.292 84 K HN 0.035 nan 8.250 nan 0.000 0.436 85 L N 1.325 122.453 121.223 -0.159 0.000 2.341 85 L HA 0.448 4.788 4.340 0.000 0.000 0.278 85 L C -0.642 176.144 176.870 -0.140 0.000 1.005 85 L CA -1.038 53.682 54.840 -0.200 0.000 0.818 85 L CB 1.860 43.660 42.059 -0.431 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.239 123.743 118.600 -0.160 0.000 2.347 86 c HA 0.743 5.313 4.570 0.000 0.000 0.353 86 c C 0.204 174.144 174.090 -0.250 0.000 1.273 86 c CA -0.399 55.811 56.329 -0.200 0.000 1.861 86 c CB -0.085 42.275 42.510 -0.250 0.000 2.420 86 c HN 0.619 nan 8.230 nan 0.000 0.542 87 V N 4.316 124.112 119.914 -0.196 0.000 3.040 87 V HA 0.681 4.801 4.120 0.000 0.000 0.312 87 V C -0.794 175.159 176.094 -0.234 0.000 1.115 87 V CA -0.959 61.270 62.300 -0.119 0.000 0.998 87 V CB 1.629 33.579 31.823 0.212 0.000 1.042 87 V HN 0.915 nan 8.190 nan 0.000 0.433 88 W N 3.595 124.909 121.300 0.023 0.000 2.388 88 W HA 0.329 4.989 4.660 -0.000 0.000 0.308 88 W C 0.372 176.819 176.519 -0.119 0.000 1.263 88 W CA -0.137 57.196 57.345 -0.020 0.000 1.286 88 W CB 1.007 30.470 29.460 0.005 0.000 1.294 88 W HN 0.988 nan 8.180 nan 0.000 0.493 89 N N 1.672 120.323 118.700 -0.082 0.000 2.320 89 N HA -0.114 4.626 4.740 0.000 0.000 0.237 89 N C 0.150 175.572 175.510 -0.146 0.000 1.129 89 N CA -0.134 52.596 53.050 -0.533 0.000 0.854 89 N CB -0.631 37.463 38.487 -0.656 0.000 1.083 89 N HN 0.266 nan 8.380 nan 0.000 0.504 90 N N 0.140 118.861 118.700 0.036 0.000 2.273 90 N HA 0.087 4.827 4.740 0.000 0.000 0.231 90 N C -0.592 174.969 175.510 0.084 0.000 1.134 90 N CA -0.097 52.994 53.050 0.069 0.000 0.856 90 N CB 0.432 38.966 38.487 0.077 0.000 1.068 90 N HN -0.027 nan 8.380 nan 0.000 0.510 91 K N -0.315 120.161 120.400 0.127 0.000 2.477 91 K HA 0.458 4.778 4.320 0.000 0.000 0.255 91 K C -1.056 175.679 176.600 0.224 0.000 0.952 91 K CA -0.382 55.993 56.287 0.146 0.000 0.826 91 K CB 2.022 34.613 32.500 0.152 0.000 1.331 91 K HN -0.064 nan 8.250 nan 0.000 0.437 92 T N 3.024 117.669 114.554 0.152 0.000 2.840 92 T HA 0.418 4.768 4.350 0.000 0.000 0.287 92 T C -2.366 172.375 174.700 0.068 0.000 0.991 92 T CA -1.293 60.880 62.100 0.122 0.000 0.964 92 T CB 1.546 70.458 68.868 0.073 0.000 0.954 92 T HN 0.257 nan 8.240 nan 0.000 0.438 93 P HA 0.142 nan 4.420 nan 0.000 0.271 93 P C 0.016 177.434 177.300 0.198 0.000 1.233 93 P CA -0.368 62.738 63.100 0.010 0.000 0.789 93 P CB 0.279 31.941 31.700 -0.063 0.000 0.951 94 H N -0.510 118.620 119.070 0.099 0.000 3.038 94 H HA 0.226 4.782 4.556 0.000 0.000 0.338 94 H C 0.255 175.777 175.328 0.323 0.000 1.041 94 H CA -0.571 55.629 56.048 0.253 0.000 1.394 94 H CB 0.425 30.410 29.762 0.371 0.000 1.357 94 H HN 0.450 nan 8.280 nan 0.000 0.600 95 A N 4.508 127.596 122.820 0.446 0.000 2.274 95 A HA 0.329 4.649 4.320 0.000 0.000 0.309 95 A C 0.149 177.981 177.584 0.413 0.000 1.226 95 A CA -0.673 51.613 52.037 0.415 0.000 0.853 95 A CB 0.237 19.487 19.000 0.416 0.000 1.146 95 A HN 0.640 nan 8.150 nan 0.000 0.518 96 I N 2.427 123.180 120.570 0.304 0.000 2.533 96 I HA 0.172 4.342 4.170 0.000 0.000 0.284 96 I C 1.289 177.496 176.117 0.149 0.000 1.109 96 I CA 0.165 61.553 61.300 0.147 0.000 1.412 96 I CB 1.482 39.546 38.000 0.105 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.371 128.090 122.820 -0.168 0.000 2.055 97 A HA 0.713 5.034 4.320 0.000 0.000 0.205 97 A C 0.771 178.217 177.584 -0.229 0.000 1.235 97 A CA 0.675 52.471 52.037 -0.401 0.000 0.822 97 A CB 0.319 18.526 19.000 -1.322 0.000 0.903 97 A HN 0.761 nan 8.150 nan 0.000 0.473 98 A N -1.045 121.659 122.820 -0.194 0.000 2.612 98 A HA 0.677 4.997 4.320 0.000 0.000 0.293 98 A C -1.388 176.139 177.584 -0.096 0.000 1.075 98 A CA -0.239 51.725 52.037 -0.121 0.000 0.680 98 A CB 0.649 19.570 19.000 -0.131 0.000 1.279 98 A HN 0.702 nan 8.150 nan 0.000 0.411 99 I N 0.980 121.516 120.570 -0.057 0.000 2.647 99 I HA 0.690 4.860 4.170 0.000 0.000 0.295 99 I C -0.337 175.763 176.117 -0.029 0.000 1.078 99 I CA -0.333 60.941 61.300 -0.042 0.000 1.048 99 I CB 2.258 40.253 38.000 -0.007 0.000 1.239 99 I HN 0.892 nan 8.210 nan 0.000 0.421 100 S N 7.194 122.877 115.700 -0.028 0.000 2.513 100 S HA 0.739 5.209 4.470 0.000 0.000 0.299 100 S C -0.827 173.771 174.600 -0.002 0.000 1.087 100 S CA -0.868 57.322 58.200 -0.017 0.000 1.012 100 S CB 1.874 65.059 63.200 -0.025 0.000 1.044 100 S HN 0.633 nan 8.310 nan 0.000 0.485 101 M N 2.343 121.946 119.600 0.005 0.000 2.321 101 M HA 0.771 5.251 4.480 0.000 0.000 0.315 101 M C -0.615 175.690 176.300 0.008 0.000 1.052 101 M CA -0.444 54.865 55.300 0.015 0.000 0.936 101 M CB 2.266 34.879 32.600 0.020 0.000 1.639 101 M HN 1.045 nan 8.290 nan 0.000 0.433 102 A N 2.973 125.799 122.820 0.011 0.000 2.605 102 A HA 0.811 5.131 4.320 0.000 0.000 0.294 102 A C -0.913 176.677 177.584 0.011 0.000 1.062 102 A CA -0.852 51.188 52.037 0.006 0.000 0.682 102 A CB 1.046 20.046 19.000 0.001 0.000 1.278 102 A HN 1.023 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667