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 1jj2_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 2 W N 3.255 124.554 121.300 -0.002 0.000 2.313 2 W HA 0.591 5.251 4.660 0.000 0.000 0.328 2 W C -0.743 175.773 176.519 -0.004 0.000 1.197 2 W CA -0.443 56.901 57.345 -0.001 0.000 1.235 2 W CB 0.023 29.482 29.460 -0.001 0.000 1.158 2 W HN 0.499 nan 8.180 nan 0.000 0.578 3 D N 1.516 122.058 120.400 0.237 0.000 2.253 3 D HA 0.152 4.792 4.640 0.000 0.000 0.249 3 D C 1.198 177.673 176.300 0.291 0.000 1.049 3 D CA -0.491 53.576 54.000 0.113 0.000 0.929 3 D CB 2.916 43.767 40.800 0.084 0.000 1.176 3 D HN 0.097 nan 8.370 nan 0.000 0.437 4 V N 1.533 121.536 119.914 0.150 0.000 2.229 4 V HA -0.118 4.002 4.120 0.000 0.000 0.243 4 V C 1.296 177.476 176.094 0.143 0.000 1.042 4 V CA 1.027 63.464 62.300 0.229 0.000 1.000 4 V CB -0.175 31.699 31.823 0.085 0.000 0.637 4 V HN 0.478 nan 8.190 nan 0.000 0.446 5 I N 0.277 120.883 120.570 0.059 0.000 2.474 5 I HA 0.107 4.277 4.170 0.000 0.000 0.287 5 I C 1.153 177.323 176.117 0.088 0.000 1.048 5 I CA 0.306 61.629 61.300 0.038 0.000 1.383 5 I CB 0.979 38.976 38.000 -0.006 0.000 1.412 5 I HN 0.142 nan 8.210 nan 0.000 0.531 6 K N 3.518 123.958 120.400 0.067 0.000 2.240 6 K HA 0.161 4.481 4.320 0.000 0.000 0.202 6 K C -0.549 176.148 176.600 0.162 0.000 1.053 6 K CA 0.326 56.649 56.287 0.060 0.000 0.973 6 K CB 0.417 32.875 32.500 -0.070 0.000 0.924 6 K HN 0.827 nan 8.250 nan 0.000 0.477 7 H N -2.891 116.312 119.070 0.222 0.000 2.938 7 H HA 0.258 4.814 4.556 0.000 0.000 0.273 7 H C -3.331 172.143 175.328 0.242 0.000 1.380 7 H CA -1.874 54.305 56.048 0.219 0.000 1.314 7 H CB 0.191 30.030 29.762 0.129 0.000 1.880 7 H HN -0.238 nan 8.280 nan 0.000 0.489 8 P HA 0.095 nan 4.420 nan 0.000 0.271 8 P C -0.632 176.776 177.300 0.181 0.000 1.216 8 P CA 0.001 63.131 63.100 0.050 0.000 0.771 8 P CB 0.314 31.977 31.700 -0.061 0.000 0.864 9 H N 3.478 122.514 119.070 -0.055 0.000 2.820 9 H HA 0.291 4.847 4.556 0.000 0.000 0.278 9 H C -1.000 174.290 175.328 -0.063 0.000 1.142 9 H CA -0.390 55.667 56.048 0.015 0.000 1.346 9 H CB 0.484 30.235 29.762 -0.017 0.000 1.438 9 H HN 0.118 nan 8.280 nan 0.000 0.473 10 V N 6.689 126.433 119.914 -0.284 0.000 2.334 10 V HA 0.449 4.569 4.120 0.000 0.000 0.281 10 V C -0.554 175.378 176.094 -0.271 0.000 1.016 10 V CA 0.094 62.258 62.300 -0.226 0.000 0.832 10 V CB 1.117 32.852 31.823 -0.147 0.000 0.999 10 V HN 0.958 nan 8.190 nan 0.000 0.439 11 T N 1.450 115.879 114.554 -0.208 0.000 2.816 11 T HA 0.517 4.867 4.350 0.000 0.000 0.299 11 T C 0.620 175.264 174.700 -0.093 0.000 1.230 11 T CA -0.105 61.904 62.100 -0.150 0.000 1.007 11 T CB 1.735 70.524 68.868 -0.132 0.000 1.289 11 T HN 0.470 nan 8.240 nan 0.000 0.508 12 E N 0.843 120.999 120.200 -0.074 0.000 2.086 12 E HA -0.172 4.178 4.350 0.000 0.000 0.200 12 E C 1.909 178.461 176.600 -0.080 0.000 1.012 12 E CA 1.707 58.063 56.400 -0.074 0.000 0.812 12 E CB -0.182 29.485 29.700 -0.055 0.000 0.743 12 E HN 0.729 nan 8.360 nan 0.000 0.453 13 K N 0.439 120.810 120.400 -0.048 0.000 2.097 13 K HA -0.096 4.224 4.320 0.000 0.000 0.206 13 K C 2.126 178.694 176.600 -0.053 0.000 1.049 13 K CA 1.206 57.468 56.287 -0.041 0.000 0.933 13 K CB -0.170 32.330 32.500 -0.001 0.000 0.717 13 K HN 0.183 nan 8.250 nan 0.000 0.442 14 A N 0.776 123.577 122.820 -0.033 0.000 1.969 14 A HA -0.137 4.183 4.320 0.000 0.000 0.218 14 A C 2.018 179.540 177.584 -0.104 0.000 1.169 14 A CA 1.239 53.251 52.037 -0.042 0.000 0.635 14 A CB -0.327 18.665 19.000 -0.014 0.000 0.810 14 A HN 0.261 nan 8.150 nan 0.000 0.445 15 M N 0.299 119.822 119.600 -0.128 0.000 2.099 15 M HA -0.081 4.399 4.480 0.000 0.000 0.262 15 M C 1.629 177.773 176.300 -0.259 0.000 1.067 15 M CA 1.115 56.314 55.300 -0.168 0.000 1.124 15 M CB -1.690 30.814 32.600 -0.159 0.000 1.353 15 M HN 0.393 nan 8.290 nan 0.000 0.410 16 N N 1.018 119.534 118.700 -0.307 0.000 2.149 16 N HA -0.159 4.581 4.740 0.000 0.000 0.188 16 N C 1.258 176.570 175.510 -0.330 0.000 1.019 16 N CA 1.407 54.149 53.050 -0.513 0.000 0.857 16 N CB -0.432 37.841 38.487 -0.356 0.000 0.997 16 N HN 0.340 nan 8.380 nan 0.000 0.426 17 D N 0.575 120.882 120.400 -0.156 0.000 2.144 17 D HA -0.078 4.562 4.640 0.000 0.000 0.200 17 D C 1.967 178.233 176.300 -0.056 0.000 0.978 17 D CA 0.496 54.457 54.000 -0.064 0.000 0.833 17 D CB -0.099 40.675 40.800 -0.042 0.000 0.961 17 D HN 0.240 nan 8.370 nan 0.000 0.470 18 M N 0.297 119.839 119.600 -0.097 0.000 2.077 18 M HA -0.146 4.334 4.480 0.000 0.000 0.261 18 M C 0.934 177.210 176.300 -0.040 0.000 1.070 18 M CA 1.592 56.849 55.300 -0.072 0.000 1.125 18 M CB 0.138 32.680 32.600 -0.098 0.000 1.339 18 M HN -0.157 nan 8.290 nan 0.000 0.409 19 D N -0.228 120.112 120.400 -0.101 0.000 2.149 19 D HA -0.089 4.551 4.640 0.000 0.000 0.201 19 D C 1.736 178.220 176.300 0.306 0.000 0.972 19 D CA 1.475 55.477 54.000 0.003 0.000 0.835 19 D CB -0.194 40.511 40.800 -0.158 0.000 0.966 19 D HN 0.506 nan 8.370 nan 0.000 0.476 20 F N -0.129 119.816 119.950 -0.007 0.000 2.717 20 F HA 0.195 4.722 4.527 0.000 0.000 0.295 20 F C 1.812 177.610 175.800 -0.003 0.000 1.117 20 F CA -0.068 57.929 58.000 -0.005 0.000 1.361 20 F CB 0.617 39.615 39.000 -0.004 0.000 1.112 20 F HN -0.216 nan 8.300 nan 0.000 0.594 21 Q N -0.279 119.620 119.800 0.165 0.000 2.127 21 Q HA 0.074 4.414 4.340 0.000 0.000 0.222 21 Q C -0.290 175.745 176.000 0.058 0.000 0.794 21 Q CA -0.140 55.720 55.803 0.096 0.000 1.010 21 Q CB 0.641 29.425 28.738 0.076 0.000 1.170 21 Q HN 0.158 nan 8.270 nan 0.000 0.479 22 N N 1.728 120.459 118.700 0.053 0.000 2.735 22 N HA -0.167 4.573 4.740 0.000 0.000 0.248 22 N C -1.392 174.130 175.510 0.019 0.000 1.083 22 N CA 0.932 54.002 53.050 0.033 0.000 0.703 22 N CB -0.522 37.986 38.487 0.036 0.000 1.005 22 N HN 0.195 nan 8.380 nan 0.000 0.550 23 K N -0.005 120.399 120.400 0.007 0.000 2.208 23 K HA 0.629 4.949 4.320 0.000 0.000 0.247 23 K C -0.240 176.339 176.600 -0.036 0.000 0.953 23 K CA -0.743 55.545 56.287 0.001 0.000 0.837 23 K CB 1.552 34.055 32.500 0.005 0.000 1.131 23 K HN 0.042 nan 8.250 nan 0.000 0.431 24 L N 1.943 123.147 121.223 -0.031 0.000 2.346 24 L HA 0.396 4.736 4.340 0.000 0.000 0.274 24 L C -0.557 176.204 176.870 -0.183 0.000 1.007 24 L CA -0.816 53.930 54.840 -0.156 0.000 0.818 24 L CB 2.038 44.020 42.059 -0.128 0.000 1.284 24 L HN 0.477 nan 8.230 nan 0.000 0.424 25 Q N 2.170 121.742 119.800 -0.379 0.000 2.333 25 Q HA 0.613 4.953 4.340 0.000 0.000 0.267 25 Q C -1.626 174.106 176.000 -0.448 0.000 1.012 25 Q CA -0.468 55.198 55.803 -0.230 0.000 0.824 25 Q CB 2.487 31.189 28.738 -0.060 0.000 1.290 25 Q HN 0.331 nan 8.270 nan 0.000 0.449 26 F N 0.136 120.088 119.950 0.003 0.000 2.620 26 F HA 0.682 5.209 4.527 0.000 0.000 0.320 26 F C -0.217 175.546 175.800 -0.062 0.000 1.069 26 F CA -1.136 56.863 58.000 -0.003 0.000 0.953 26 F CB 1.529 40.517 39.000 -0.019 0.000 1.322 26 F HN 0.477 nan 8.300 nan 0.000 0.479 27 A N 1.693 124.544 122.820 0.052 0.000 2.249 27 A HA 0.754 5.074 4.320 0.000 0.000 0.314 27 A C -0.695 176.842 177.584 -0.078 0.000 1.290 27 A CA -0.520 51.435 52.037 -0.137 0.000 0.893 27 A CB 0.300 18.971 19.000 -0.549 0.000 1.165 27 A HN 0.841 nan 8.150 nan 0.000 0.530 28 V N -0.093 119.804 119.914 -0.028 0.000 3.158 28 V HA 0.576 4.696 4.120 0.000 0.000 0.315 28 V C -0.123 175.956 176.094 -0.025 0.000 1.148 28 V CA -1.108 61.192 62.300 0.000 0.000 1.042 28 V CB 1.615 33.451 31.823 0.022 0.000 1.101 28 V HN 0.750 nan 8.190 nan 0.000 0.448 29 D N 1.748 122.148 120.400 0.000 0.000 2.390 29 D HA 0.038 4.678 4.640 0.000 0.000 0.249 29 D C 0.767 176.944 176.300 -0.204 0.000 1.144 29 D CA 0.332 54.255 54.000 -0.130 0.000 0.880 29 D CB 1.416 42.099 40.800 -0.195 0.000 1.182 29 D HN 0.867 nan 8.370 nan 0.000 0.451 30 D N 3.389 123.654 120.400 -0.225 0.000 2.403 30 D HA -0.169 4.471 4.640 0.000 0.000 0.227 30 D C 0.901 177.063 176.300 -0.231 0.000 0.995 30 D CA 0.426 54.315 54.000 -0.185 0.000 0.928 30 D CB 0.041 40.753 40.800 -0.148 0.000 0.887 30 D HN 0.423 nan 8.370 nan 0.000 0.529 31 R N 0.243 120.491 120.500 -0.420 0.000 2.300 31 R HA 0.297 4.637 4.340 0.000 0.000 0.199 31 R C 0.831 177.058 176.300 -0.121 0.000 0.920 31 R CA 0.018 55.891 56.100 -0.378 0.000 1.046 31 R CB 0.499 30.352 30.300 -0.744 0.000 0.984 31 R HN 0.062 nan 8.270 nan 0.000 0.493 32 A N 1.847 124.634 122.820 -0.054 0.000 2.363 32 A HA 0.328 4.648 4.320 0.000 0.000 0.270 32 A C 0.468 178.098 177.584 0.077 0.000 1.121 32 A CA -0.437 51.696 52.037 0.161 0.000 0.800 32 A CB 0.541 19.668 19.000 0.211 0.000 1.052 32 A HN 0.277 nan 8.150 nan 0.000 0.493 33 S N 2.172 117.926 115.700 0.090 0.000 2.669 33 S HA 0.325 4.795 4.470 0.000 0.000 0.270 33 S C 0.827 175.448 174.600 0.036 0.000 1.225 33 S CA -0.414 57.815 58.200 0.048 0.000 0.991 33 S CB 0.958 64.186 63.200 0.047 0.000 0.987 33 S HN 0.650 nan 8.310 nan 0.000 0.552 34 K N 0.730 121.144 120.400 0.022 0.000 2.063 34 K HA -0.078 4.242 4.320 0.000 0.000 0.208 34 K C 2.239 178.848 176.600 0.014 0.000 1.048 34 K CA 1.498 57.795 56.287 0.016 0.000 0.928 34 K CB -0.963 31.544 32.500 0.012 0.000 0.713 34 K HN 0.812 nan 8.250 nan 0.000 0.442 35 G N 1.430 110.239 108.800 0.016 0.000 2.418 35 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 35 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 35 G C 1.156 176.061 174.900 0.009 0.000 1.158 35 G CA 0.738 45.845 45.100 0.011 0.000 0.771 35 G HN 0.341 nan 8.290 nan 0.000 0.545 36 E N -0.019 120.194 120.200 0.022 0.000 2.106 36 E HA -0.067 4.283 4.350 0.000 0.000 0.192 36 E C 2.686 179.290 176.600 0.007 0.000 0.984 36 E CA 0.819 57.232 56.400 0.021 0.000 0.806 36 E CB -0.120 29.619 29.700 0.065 0.000 0.750 36 E HN 0.308 nan 8.360 nan 0.000 0.458 37 V N 1.465 121.384 119.914 0.009 0.000 2.358 37 V HA -0.252 3.868 4.120 0.000 0.000 0.246 37 V C 2.336 178.398 176.094 -0.052 0.000 1.047 37 V CA 1.776 64.059 62.300 -0.027 0.000 1.035 37 V CB -0.635 31.177 31.823 -0.017 0.000 0.658 37 V HN 0.311 nan 8.190 nan 0.000 0.452 38 A N 0.023 122.828 122.820 -0.024 0.000 1.877 38 A HA -0.250 4.070 4.320 0.000 0.000 0.216 38 A C 2.005 179.577 177.584 -0.020 0.000 1.186 38 A CA 2.116 54.142 52.037 -0.019 0.000 0.620 38 A CB -0.639 18.360 19.000 -0.003 0.000 0.822 38 A HN 0.542 nan 8.150 nan 0.000 0.443 39 D N 0.091 120.480 120.400 -0.018 0.000 2.078 39 D HA -0.061 4.579 4.640 0.000 0.000 0.193 39 D C 2.338 178.623 176.300 -0.025 0.000 0.990 39 D CA 1.708 55.697 54.000 -0.018 0.000 0.827 39 D CB -0.768 40.020 40.800 -0.020 0.000 0.975 39 D HN 0.385 nan 8.370 nan 0.000 0.451 40 A N 0.893 123.689 122.820 -0.039 0.000 1.903 40 A HA -0.222 4.098 4.320 0.000 0.000 0.219 40 A C 2.590 180.152 177.584 -0.036 0.000 1.191 40 A CA 1.984 53.992 52.037 -0.048 0.000 0.638 40 A CB -1.007 17.958 19.000 -0.059 0.000 0.823 40 A HN 0.170 nan 8.150 nan 0.000 0.451 41 V N 0.071 119.944 119.914 -0.068 0.000 2.343 41 V HA -0.286 3.834 4.120 0.000 0.000 0.247 41 V C 2.430 178.600 176.094 0.126 0.000 1.051 41 V CA 2.354 64.634 62.300 -0.033 0.000 1.036 41 V CB -0.882 30.824 31.823 -0.194 0.000 0.654 41 V HN 0.667 nan 8.190 nan 0.000 0.451 42 E N -0.066 120.167 120.200 0.056 0.000 2.047 42 E HA -0.227 4.123 4.350 0.000 0.000 0.191 42 E C 2.186 178.822 176.600 0.061 0.000 0.987 42 E CA 1.380 57.822 56.400 0.069 0.000 0.799 42 E CB -0.185 29.535 29.700 0.032 0.000 0.752 42 E HN 0.692 nan 8.360 nan 0.000 0.449 43 E N 0.518 120.730 120.200 0.020 0.000 2.204 43 E HA -0.162 4.188 4.350 0.000 0.000 0.194 43 E C 2.114 178.685 176.600 -0.049 0.000 0.989 43 E CA 0.590 56.982 56.400 -0.013 0.000 0.824 43 E CB 0.098 29.780 29.700 -0.030 0.000 0.756 43 E HN 0.162 nan 8.360 nan 0.000 0.477 44 Q N -0.753 119.009 119.800 -0.062 0.000 2.250 44 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 44 Q C 0.845 176.552 176.000 -0.489 0.000 0.941 44 Q CA 1.051 56.679 55.803 -0.292 0.000 0.872 44 Q CB 0.354 28.852 28.738 -0.401 0.000 0.965 44 Q HN 0.452 nan 8.270 nan 0.000 0.480 45 Y N -0.165 120.141 120.300 0.011 0.000 2.500 45 Y HA 0.196 4.746 4.550 0.000 0.000 0.246 45 Y C -0.118 175.799 175.900 0.027 0.000 1.146 45 Y CA -0.854 57.267 58.100 0.035 0.000 1.230 45 Y CB 0.699 39.201 38.460 0.071 0.000 1.214 45 Y HN -0.000 nan 8.280 nan 0.000 0.526 46 D N 1.960 122.430 120.400 0.117 0.000 2.927 46 D HA -0.132 4.508 4.640 0.000 0.000 0.236 46 D C -0.712 175.644 176.300 0.093 0.000 1.163 46 D CA 1.065 55.110 54.000 0.076 0.000 0.801 46 D CB -0.640 40.188 40.800 0.047 0.000 0.975 46 D HN 0.271 nan 8.370 nan 0.000 0.413 47 V N -1.200 118.772 119.914 0.096 0.000 3.165 47 V HA 0.791 4.911 4.120 0.000 0.000 0.309 47 V C -0.010 176.118 176.094 0.056 0.000 1.267 47 V CA -0.621 61.727 62.300 0.079 0.000 1.067 47 V CB 2.306 34.186 31.823 0.095 0.000 1.082 47 V HN 0.101 nan 8.190 nan 0.000 0.451 48 T N 1.444 116.025 114.554 0.044 0.000 2.788 48 T HA 0.572 4.922 4.350 0.000 0.000 0.296 48 T C -0.395 174.324 174.700 0.031 0.000 1.009 48 T CA -0.211 61.909 62.100 0.033 0.000 0.949 48 T CB 1.042 69.926 68.868 0.027 0.000 0.946 48 T HN 0.710 nan 8.240 nan 0.000 0.453 49 V N 4.559 124.489 119.914 0.028 0.000 2.455 49 V HA 0.148 4.268 4.120 0.000 0.000 0.273 49 V C 1.165 177.271 176.094 0.021 0.000 1.045 49 V CA -0.096 62.219 62.300 0.025 0.000 0.976 49 V CB 1.068 32.902 31.823 0.018 0.000 0.993 49 V HN 0.825 nan 8.190 nan 0.000 0.475 50 E N 2.920 123.134 120.200 0.023 0.000 2.166 50 E HA 0.084 4.434 4.350 0.000 0.000 0.192 50 E C 0.588 177.199 176.600 0.018 0.000 0.967 50 E CA 0.467 56.879 56.400 0.020 0.000 0.840 50 E CB 0.604 30.316 29.700 0.020 0.000 0.795 50 E HN 0.776 nan 8.360 nan 0.000 0.470 51 Q N -0.254 119.559 119.800 0.021 0.000 2.426 51 Q HA 0.384 4.724 4.340 0.000 0.000 0.278 51 Q C -1.946 174.068 176.000 0.024 0.000 1.007 51 Q CA -0.411 55.404 55.803 0.020 0.000 0.850 51 Q CB 2.241 30.990 28.738 0.018 0.000 1.427 51 Q HN -0.134 nan 8.270 nan 0.000 0.391 52 V N 3.140 123.066 119.914 0.020 0.000 2.588 52 V HA 0.552 4.672 4.120 0.000 0.000 0.304 52 V C -0.729 175.375 176.094 0.018 0.000 1.042 52 V CA -0.755 61.559 62.300 0.024 0.000 0.877 52 V CB 1.990 33.824 31.823 0.020 0.000 0.996 52 V HN 0.757 nan 8.190 nan 0.000 0.425 53 N N 2.132 120.843 118.700 0.018 0.000 2.284 53 N HA 0.690 5.430 4.740 0.000 0.000 0.300 53 N C -0.650 174.863 175.510 0.004 0.000 1.047 53 N CA -0.387 52.669 53.050 0.009 0.000 0.821 53 N CB 2.890 41.380 38.487 0.006 0.000 1.337 53 N HN 0.822 nan 8.380 nan 0.000 0.482 54 T N -1.202 113.350 114.554 -0.003 0.000 2.930 54 T HA 0.496 4.846 4.350 0.000 0.000 0.290 54 T C -0.641 174.046 174.700 -0.022 0.000 1.052 54 T CA -0.788 61.305 62.100 -0.011 0.000 1.017 54 T CB 2.679 71.542 68.868 -0.009 0.000 1.137 54 T HN 0.481 nan 8.240 nan 0.000 0.511 55 Q N 0.768 120.548 119.800 -0.033 0.000 2.327 55 Q HA 0.259 4.599 4.340 0.000 0.000 0.265 55 Q C -1.747 174.226 176.000 -0.046 0.000 0.993 55 Q CA -0.696 55.083 55.803 -0.039 0.000 0.885 55 Q CB 1.755 30.464 28.738 -0.048 0.000 1.379 55 Q HN 0.728 nan 8.270 nan 0.000 0.408 56 N N 2.514 121.190 118.700 -0.039 0.000 2.420 56 N HA 0.212 4.952 4.740 0.000 0.000 0.249 56 N C -0.843 174.644 175.510 -0.039 0.000 1.033 56 N CA 0.147 53.172 53.050 -0.042 0.000 0.944 56 N CB 1.563 40.027 38.487 -0.038 0.000 1.113 56 N HN 0.511 nan 8.380 nan 0.000 0.502 57 T N 2.123 116.651 114.554 -0.043 0.000 2.882 57 T HA 0.147 4.497 4.350 0.000 0.000 0.287 57 T C 1.752 176.440 174.700 -0.021 0.000 1.014 57 T CA -0.313 61.766 62.100 -0.035 0.000 1.049 57 T CB 0.714 69.556 68.868 -0.044 0.000 1.001 57 T HN 0.245 nan 8.240 nan 0.000 0.525 58 M N 1.760 121.353 119.600 -0.012 0.000 2.696 58 M HA 0.071 4.551 4.480 0.000 0.000 0.220 58 M C 0.300 176.602 176.300 0.002 0.000 1.133 58 M CA 0.489 55.786 55.300 -0.005 0.000 1.016 58 M CB -1.012 31.587 32.600 -0.002 0.000 1.740 58 M HN 0.439 nan 8.290 nan 0.000 0.502 59 D N -0.626 119.777 120.400 0.005 0.000 2.407 59 D HA 0.276 4.917 4.640 0.000 0.000 0.208 59 D C 1.522 177.828 176.300 0.009 0.000 1.083 59 D CA 0.767 54.778 54.000 0.017 0.000 0.844 59 D CB 0.633 41.456 40.800 0.039 0.000 0.967 59 D HN 0.450 nan 8.370 nan 0.000 0.506 60 G N 0.837 109.634 108.800 -0.005 0.000 2.175 60 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 60 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 60 G C 0.246 175.131 174.900 -0.024 0.000 0.982 60 G CA -0.013 45.078 45.100 -0.015 0.000 0.641 60 G HN 0.364 nan 8.290 nan 0.000 0.527 61 E N -0.460 119.728 120.200 -0.020 0.000 2.316 61 E HA 0.607 4.957 4.350 0.000 0.000 0.258 61 E C -0.298 176.273 176.600 -0.049 0.000 0.952 61 E CA -0.974 55.406 56.400 -0.032 0.000 0.818 61 E CB 1.663 31.357 29.700 -0.009 0.000 1.260 61 E HN 0.152 nan 8.360 nan 0.000 0.416 62 K N 1.408 121.772 120.400 -0.060 0.000 2.182 62 K HA 0.278 4.598 4.320 0.000 0.000 0.262 62 K C -1.027 175.535 176.600 -0.064 0.000 0.957 62 K CA -0.511 55.740 56.287 -0.061 0.000 0.842 62 K CB 1.245 33.710 32.500 -0.060 0.000 1.099 62 K HN 0.264 nan 8.250 nan 0.000 0.438 63 K N 2.271 122.624 120.400 -0.077 0.000 2.244 63 K HA 0.525 4.845 4.320 0.000 0.000 0.260 63 K C -1.700 174.873 176.600 -0.046 0.000 0.951 63 K CA -0.664 55.562 56.287 -0.102 0.000 0.826 63 K CB 1.793 34.166 32.500 -0.211 0.000 1.108 63 K HN 0.648 nan 8.250 nan 0.000 0.433 64 A N 3.416 126.242 122.820 0.011 0.000 2.330 64 A HA 0.475 4.795 4.320 0.000 0.000 0.313 64 A C -1.109 176.524 177.584 0.082 0.000 1.124 64 A CA -0.723 51.345 52.037 0.051 0.000 0.774 64 A CB 1.391 20.440 19.000 0.080 0.000 1.198 64 A HN 0.454 nan 8.150 nan 0.000 0.465 65 V N 3.854 123.796 119.914 0.046 0.000 2.304 65 V HA 0.261 4.381 4.120 0.000 0.000 0.269 65 V C -0.215 175.917 176.094 0.064 0.000 1.036 65 V CA -0.377 61.948 62.300 0.042 0.000 0.840 65 V CB 0.853 32.682 31.823 0.010 0.000 1.036 65 V HN 0.589 nan 8.190 nan 0.000 0.466 66 V N 5.810 125.789 119.914 0.109 0.000 2.350 66 V HA 0.420 4.540 4.120 0.000 0.000 0.276 66 V C 0.446 176.583 176.094 0.071 0.000 1.028 66 V CA -0.605 61.757 62.300 0.103 0.000 0.860 66 V CB 1.186 33.110 31.823 0.168 0.000 0.990 66 V HN 0.821 nan 8.190 nan 0.000 0.453 67 R N 4.834 125.362 120.500 0.047 0.000 2.297 67 R HA 0.617 4.957 4.340 0.000 0.000 0.308 67 R C -0.853 175.468 176.300 0.036 0.000 1.029 67 R CA -0.520 55.602 56.100 0.036 0.000 0.929 67 R CB 0.767 31.084 30.300 0.029 0.000 1.046 67 R HN 0.680 nan 8.270 nan 0.000 0.461 68 L N 2.284 123.527 121.223 0.033 0.000 2.387 68 L HA 0.379 4.719 4.340 0.000 0.000 0.266 68 L C 0.557 177.444 176.870 0.029 0.000 1.059 68 L CA -0.912 53.948 54.840 0.033 0.000 0.801 68 L CB 1.679 43.758 42.059 0.033 0.000 1.223 68 L HN 0.750 nan 8.230 nan 0.000 0.456 69 S N -0.964 114.753 115.700 0.028 0.000 2.593 69 S HA 0.097 4.567 4.470 0.000 0.000 0.269 69 S C 0.678 175.293 174.600 0.024 0.000 1.334 69 S CA -0.638 57.577 58.200 0.024 0.000 1.015 69 S CB 0.960 64.174 63.200 0.022 0.000 0.912 69 S HN 0.667 nan 8.310 nan 0.000 0.541 70 E N 0.325 120.538 120.200 0.022 0.000 2.333 70 E HA -0.206 4.144 4.350 0.000 0.000 0.200 70 E C 1.151 177.763 176.600 0.021 0.000 1.010 70 E CA 1.032 57.444 56.400 0.021 0.000 0.841 70 E CB -0.078 29.633 29.700 0.017 0.000 0.757 70 E HN 0.723 nan 8.360 nan 0.000 0.508 71 D N 0.767 121.180 120.400 0.021 0.000 2.224 71 D HA -0.084 4.556 4.640 0.000 0.000 0.205 71 D C 0.109 176.424 176.300 0.026 0.000 0.965 71 D CA 0.699 54.712 54.000 0.022 0.000 0.852 71 D CB 0.291 41.104 40.800 0.021 0.000 0.947 71 D HN 0.073 nan 8.370 nan 0.000 0.494 72 D N 0.335 120.752 120.400 0.029 0.000 2.268 72 D HA 0.160 4.800 4.640 0.000 0.000 0.249 72 D C -0.578 175.741 176.300 0.032 0.000 1.008 72 D CA -0.293 53.727 54.000 0.034 0.000 0.939 72 D CB 1.761 42.585 40.800 0.040 0.000 1.170 72 D HN 0.002 nan 8.370 nan 0.000 0.468 73 D N 0.320 120.740 120.400 0.033 0.000 2.462 73 D HA 0.299 4.939 4.640 0.000 0.000 0.245 73 D C 0.580 176.894 176.300 0.024 0.000 1.122 73 D CA -0.593 53.425 54.000 0.029 0.000 0.864 73 D CB 1.734 42.551 40.800 0.029 0.000 1.098 73 D HN 0.329 nan 8.370 nan 0.000 0.541 74 A N 4.081 126.910 122.820 0.016 0.000 1.892 74 A HA -0.277 4.043 4.320 0.000 0.000 0.218 74 A C 1.927 179.504 177.584 -0.011 0.000 1.188 74 A CA 1.654 53.688 52.037 -0.005 0.000 0.631 74 A CB -0.446 18.546 19.000 -0.015 0.000 0.822 74 A HN 0.744 nan 8.150 nan 0.000 0.447 75 Q N -0.645 119.154 119.800 -0.001 0.000 2.133 75 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 75 Q C 2.048 178.052 176.000 0.006 0.000 0.991 75 Q CA 2.023 57.824 55.803 -0.003 0.000 0.867 75 Q CB -0.262 28.483 28.738 0.011 0.000 0.911 75 Q HN 0.814 nan 8.270 nan 0.000 0.417 76 E N -0.221 119.990 120.200 0.018 0.000 2.076 76 E HA -0.111 4.239 4.350 0.000 0.000 0.190 76 E C 2.139 178.765 176.600 0.043 0.000 0.979 76 E CA 1.139 57.556 56.400 0.029 0.000 0.807 76 E CB 0.064 29.784 29.700 0.033 0.000 0.761 76 E HN 0.131 nan 8.360 nan 0.000 0.454 77 V N 1.604 121.546 119.914 0.047 0.000 2.392 77 V HA -0.258 3.862 4.120 0.000 0.000 0.249 77 V C 2.281 178.421 176.094 0.077 0.000 1.059 77 V CA 1.904 64.253 62.300 0.082 0.000 1.051 77 V CB -0.632 31.225 31.823 0.057 0.000 0.658 77 V HN 0.302 nan 8.190 nan 0.000 0.455 78 A N 0.454 123.283 122.820 0.015 0.000 2.021 78 A HA -0.084 4.236 4.320 0.000 0.000 0.216 78 A C 2.456 180.052 177.584 0.021 0.000 1.163 78 A CA 1.384 53.418 52.037 -0.005 0.000 0.676 78 A CB -0.480 18.481 19.000 -0.065 0.000 0.818 78 A HN 0.653 nan 8.150 nan 0.000 0.453 79 S N 0.967 116.681 115.700 0.023 0.000 2.447 79 S HA -0.165 4.305 4.470 0.000 0.000 0.233 79 S C 1.746 176.369 174.600 0.037 0.000 1.006 79 S CA 0.912 59.125 58.200 0.022 0.000 0.957 79 S CB -0.472 62.739 63.200 0.018 0.000 0.773 79 S HN 0.742 nan 8.310 nan 0.000 0.507 80 R N 1.557 122.093 120.500 0.060 0.000 2.313 80 R HA 0.345 4.685 4.340 0.000 0.000 0.199 80 R C 0.851 177.195 176.300 0.073 0.000 0.958 80 R CA 0.148 56.287 56.100 0.065 0.000 1.047 80 R CB -0.811 29.534 30.300 0.076 0.000 0.955 80 R HN 0.667 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.618 120.570 0.080 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.350 61.300 0.083 0.000 0.000 81 I CB 0.000 38.088 38.000 0.146 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000