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 3ofy_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 I N 0.271 120.841 120.570 0.000 0.000 2.755 3 I HA -0.238 3.932 4.170 -0.000 0.000 0.138 3 I C 0.097 176.214 176.117 -0.000 0.000 0.888 3 I CA 1.548 62.848 61.300 0.000 0.000 2.763 3 I CB -0.910 37.090 38.000 0.000 0.000 0.573 3 I HN 0.587 nan 8.210 nan 0.000 0.352 4 K N 2.948 123.348 120.400 -0.000 0.000 2.842 4 K HA 0.264 4.584 4.320 -0.000 0.000 0.293 4 K C 0.195 176.794 176.600 -0.001 0.000 1.068 4 K CA -0.679 55.608 56.287 -0.000 0.000 0.827 4 K CB 1.199 33.699 32.500 -0.000 0.000 1.524 4 K HN 0.137 nan 8.250 nan 0.000 0.368 5 S N 0.718 116.417 115.700 -0.001 0.000 2.631 5 S HA 0.053 4.523 4.470 -0.000 0.000 0.217 5 S C 1.118 175.717 174.600 -0.001 0.000 0.958 5 S CA 0.628 58.828 58.200 -0.001 0.000 0.920 5 S CB 0.058 63.257 63.200 -0.002 0.000 0.776 5 S HN 0.544 nan 8.310 nan 0.000 0.517 6 A N 1.129 123.949 122.820 -0.001 0.000 2.067 6 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 6 A C 2.004 179.588 177.584 0.000 0.000 1.156 6 A CA 1.013 53.050 52.037 -0.000 0.000 0.683 6 A CB -0.104 18.896 19.000 -0.000 0.000 0.808 6 A HN 0.209 nan 8.150 nan 0.000 0.455 7 K N 0.244 120.645 120.400 0.000 0.000 2.262 7 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 7 K C 1.886 178.486 176.600 0.001 0.000 1.049 7 K CA 1.415 57.703 56.287 0.001 0.000 0.979 7 K CB 0.053 32.553 32.500 0.001 0.000 0.773 7 K HN 0.676 nan 8.250 nan 0.000 0.474 8 K N -0.878 119.522 120.400 0.000 0.000 2.284 8 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 8 K C 1.809 178.408 176.600 -0.001 0.000 1.048 8 K CA 0.418 56.705 56.287 -0.000 0.000 0.987 8 K CB 0.178 32.678 32.500 -0.001 0.000 0.800 8 K HN -0.242 nan 8.250 nan 0.000 0.486 9 R N 0.989 121.488 120.500 -0.001 0.000 2.307 9 R HA 0.216 4.556 4.340 -0.000 0.000 0.199 9 R C 1.547 177.847 176.300 -0.001 0.000 1.000 9 R CA 0.927 57.026 56.100 -0.002 0.000 1.023 9 R CB -0.571 29.728 30.300 -0.002 0.000 0.908 9 R HN 0.409 nan 8.270 nan 0.000 0.473 10 A N -0.314 122.506 122.820 0.001 0.000 2.021 10 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 10 A C 1.809 179.395 177.584 0.003 0.000 1.163 10 A CA 0.862 52.901 52.037 0.002 0.000 0.676 10 A CB -0.155 18.846 19.000 0.002 0.000 0.818 10 A HN 0.316 nan 8.150 nan 0.000 0.453 11 I N -1.407 119.165 120.570 0.003 0.000 2.731 11 I HA -0.055 4.115 4.170 -0.000 0.000 0.260 11 I C 2.252 178.370 176.117 0.003 0.000 1.138 11 I CA 0.760 62.062 61.300 0.004 0.000 1.461 11 I CB -0.356 37.647 38.000 0.004 0.000 1.128 11 I HN 0.316 nan 8.210 nan 0.000 0.438 12 Q N 1.610 121.409 119.800 -0.001 0.000 2.615 12 Q HA -0.155 4.185 4.340 -0.000 0.000 0.220 12 Q C 1.530 177.526 176.000 -0.007 0.000 0.981 12 Q CA 1.452 57.252 55.803 -0.005 0.000 0.939 12 Q CB 0.069 28.802 28.738 -0.007 0.000 0.982 12 Q HN 0.655 nan 8.270 nan 0.000 0.550 13 S N -2.563 113.136 115.700 -0.001 0.000 2.631 13 S HA 0.123 4.593 4.470 -0.000 0.000 0.246 13 S C 1.432 176.038 174.600 0.009 0.000 1.068 13 S CA -0.440 57.761 58.200 0.001 0.000 0.995 13 S CB 0.214 63.415 63.200 0.002 0.000 0.944 13 S HN 0.209 nan 8.310 nan 0.000 0.529 14 E N 1.969 122.175 120.200 0.011 0.000 2.140 14 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 14 E C 1.824 178.437 176.600 0.023 0.000 0.973 14 E CA 0.393 56.803 56.400 0.017 0.000 0.829 14 E CB -0.077 29.631 29.700 0.013 0.000 0.781 14 E HN 0.408 nan 8.360 nan 0.000 0.466 15 K N 0.864 121.275 120.400 0.019 0.000 2.063 15 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 15 K C 1.666 178.288 176.600 0.038 0.000 1.048 15 K CA 1.323 57.625 56.287 0.025 0.000 0.928 15 K CB -0.130 32.380 32.500 0.015 0.000 0.713 15 K HN 0.039 nan 8.250 nan 0.000 0.442 16 A N 1.281 124.112 122.820 0.019 0.000 2.235 16 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 16 A C 2.021 179.637 177.584 0.054 0.000 1.172 16 A CA 0.276 52.318 52.037 0.008 0.000 0.786 16 A CB -0.268 18.705 19.000 -0.045 0.000 0.804 16 A HN 0.176 nan 8.150 nan 0.000 0.479 17 R N 0.435 120.966 120.500 0.052 0.000 2.062 17 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 17 R C 1.612 177.956 176.300 0.073 0.000 1.125 17 R CA 1.582 57.715 56.100 0.055 0.000 0.966 17 R CB -0.255 30.066 30.300 0.035 0.000 0.861 17 R HN 0.505 nan 8.270 nan 0.000 0.433 18 K N -0.598 119.845 120.400 0.071 0.000 2.103 18 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 18 K C 2.096 178.744 176.600 0.079 0.000 1.052 18 K CA 1.068 57.391 56.287 0.060 0.000 0.945 18 K CB -0.363 32.163 32.500 0.044 0.000 0.722 18 K HN 0.280 nan 8.250 nan 0.000 0.443 19 H N 1.579 120.655 119.070 0.010 0.000 2.353 19 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 19 H C 1.306 176.641 175.328 0.013 0.000 1.103 19 H CA 1.741 57.795 56.048 0.011 0.000 1.293 19 H CB 0.155 29.923 29.762 0.010 0.000 1.372 19 H HN 0.173 nan 8.280 nan 0.000 0.501 20 N N 0.746 119.595 118.700 0.249 0.000 2.331 20 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 20 N C 2.122 177.660 175.510 0.046 0.000 1.019 20 N CA 1.011 54.156 53.050 0.159 0.000 0.881 20 N CB -0.437 38.146 38.487 0.160 0.000 0.972 20 N HN 0.461 nan 8.380 nan 0.000 0.435 21 A N 1.114 123.956 122.820 0.037 0.000 1.865 21 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 21 A C 2.457 180.038 177.584 -0.005 0.000 1.191 21 A CA 2.383 54.431 52.037 0.017 0.000 0.623 21 A CB -0.793 18.218 19.000 0.019 0.000 0.826 21 A HN 0.461 nan 8.150 nan 0.000 0.444 22 S N -0.932 114.750 115.700 -0.030 0.000 2.395 22 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 22 S C 1.881 176.452 174.600 -0.049 0.000 1.027 22 S CA 0.648 58.826 58.200 -0.038 0.000 0.965 22 S CB -0.300 62.872 63.200 -0.046 0.000 0.812 22 S HN 0.503 nan 8.310 nan 0.000 0.482 23 R N 1.231 121.674 120.500 -0.095 0.000 2.189 23 R HA 0.182 4.522 4.340 -0.000 0.000 0.218 23 R C 2.416 178.699 176.300 -0.028 0.000 1.074 23 R CA 0.647 56.693 56.100 -0.090 0.000 0.991 23 R CB -0.522 29.669 30.300 -0.182 0.000 0.883 23 R HN 0.550 nan 8.270 nan 0.000 0.457 24 R N 1.081 121.575 120.500 -0.010 0.000 2.051 24 R HA -0.096 4.244 4.340 -0.000 0.000 0.225 24 R C 2.339 178.651 176.300 0.019 0.000 1.155 24 R CA 1.841 57.951 56.100 0.017 0.000 0.945 24 R CB -0.144 30.173 30.300 0.027 0.000 0.840 24 R HN 0.211 nan 8.270 nan 0.000 0.432 25 S N 1.439 117.146 115.700 0.011 0.000 2.368 25 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 25 S C 2.147 176.758 174.600 0.019 0.000 1.044 25 S CA 1.578 59.783 58.200 0.009 0.000 1.062 25 S CB -0.707 62.493 63.200 0.001 0.000 0.931 25 S HN 0.348 nan 8.310 nan 0.000 0.440 26 M N 1.242 120.857 119.600 0.024 0.000 2.204 26 M HA -0.255 4.225 4.480 -0.000 0.000 0.255 26 M C 2.334 178.701 176.300 0.111 0.000 1.073 26 M CA 2.572 57.910 55.300 0.063 0.000 1.084 26 M CB -0.724 31.905 32.600 0.048 0.000 1.289 26 M HN 0.595 nan 8.290 nan 0.000 0.419 27 M N -0.167 119.478 119.600 0.074 0.000 2.084 27 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 27 M C 2.016 178.357 176.300 0.069 0.000 1.072 27 M CA 2.020 57.365 55.300 0.076 0.000 1.107 27 M CB -0.421 32.203 32.600 0.039 0.000 1.299 27 M HN 0.206 nan 8.290 nan 0.000 0.413 28 R N -0.708 119.812 120.500 0.034 0.000 2.170 28 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 28 R C 2.014 178.316 176.300 0.004 0.000 1.145 28 R CA 1.848 57.951 56.100 0.006 0.000 0.984 28 R CB -0.841 29.461 30.300 0.003 0.000 0.869 28 R HN 0.527 nan 8.270 nan 0.000 0.455 29 T N 0.435 114.996 114.554 0.012 0.000 2.732 29 T HA -0.077 4.273 4.350 -0.000 0.000 0.261 29 T C 1.263 175.938 174.700 -0.043 0.000 1.040 29 T CA 1.010 63.087 62.100 -0.037 0.000 1.145 29 T CB -0.216 68.606 68.868 -0.076 0.000 0.866 29 T HN 0.151 nan 8.240 nan 0.000 0.427 30 F N 0.532 120.467 119.950 -0.025 0.000 2.722 30 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 30 F C 1.694 177.482 175.800 -0.019 0.000 1.175 30 F CA 0.289 58.275 58.000 -0.023 0.000 1.462 30 F CB -0.251 38.728 39.000 -0.035 0.000 1.111 30 F HN 0.176 nan 8.300 nan 0.000 0.592 31 I N -0.836 119.811 120.570 0.129 0.000 2.685 31 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 31 I C 1.824 178.012 176.117 0.119 0.000 1.102 31 I CA 0.568 61.922 61.300 0.089 0.000 1.442 31 I CB -0.192 37.792 38.000 -0.027 0.000 1.194 31 I HN -0.162 nan 8.210 nan 0.000 0.448 32 K N 1.000 121.441 120.400 0.069 0.000 2.555 32 K HA -0.098 4.222 4.320 -0.000 0.000 0.193 32 K C 1.796 178.430 176.600 0.057 0.000 1.032 32 K CA 0.397 56.732 56.287 0.080 0.000 1.004 32 K CB 0.100 32.599 32.500 -0.001 0.000 0.804 32 K HN 0.199 nan 8.250 nan 0.000 0.496 33 K N 0.846 121.263 120.400 0.028 0.000 2.025 33 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 33 K C 1.888 178.529 176.600 0.068 0.000 1.049 33 K CA 0.946 57.231 56.287 -0.003 0.000 0.933 33 K CB 0.183 32.631 32.500 -0.086 0.000 0.714 33 K HN -0.091 nan 8.250 nan 0.000 0.438 34 V N 0.317 120.303 119.914 0.120 0.000 2.239 34 V HA -0.241 3.879 4.120 -0.000 0.000 0.242 34 V C 1.970 178.132 176.094 0.113 0.000 1.038 34 V CA 1.683 64.058 62.300 0.125 0.000 1.002 34 V CB -0.653 31.265 31.823 0.158 0.000 0.641 34 V HN 0.319 nan 8.190 nan 0.000 0.449 35 Y N 0.937 121.260 120.300 0.039 0.000 2.014 35 Y HA -0.350 4.200 4.550 -0.000 0.000 0.270 35 Y C 2.542 178.451 175.900 0.014 0.000 1.145 35 Y CA 2.197 60.311 58.100 0.024 0.000 1.106 35 Y CB -0.526 37.940 38.460 0.011 0.000 0.968 35 Y HN 0.198 nan 8.280 nan 0.000 0.484 36 A N -0.056 122.923 122.820 0.265 0.000 2.084 36 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 36 A C 1.861 179.503 177.584 0.097 0.000 1.161 36 A CA 1.541 53.665 52.037 0.145 0.000 0.653 36 A CB -1.249 17.791 19.000 0.066 0.000 0.802 36 A HN 0.514 nan 8.150 nan 0.000 0.457 37 A N -1.085 121.784 122.820 0.082 0.000 2.412 37 A HA 0.537 4.857 4.320 -0.000 0.000 0.253 37 A C 1.135 178.737 177.584 0.031 0.000 1.334 37 A CA 0.218 52.282 52.037 0.046 0.000 0.929 37 A CB -0.499 18.525 19.000 0.040 0.000 0.983 37 A HN 0.497 nan 8.150 nan 0.000 0.508 38 I N -2.466 118.127 120.570 0.039 0.000 4.774 38 I HA 0.030 4.200 4.170 -0.000 0.000 0.330 38 I C 1.706 177.841 176.117 0.029 0.000 1.287 38 I CA 0.171 61.477 61.300 0.010 0.000 1.311 38 I CB 0.085 38.059 38.000 -0.042 0.000 1.315 38 I HN 0.256 nan 8.210 nan 0.000 0.459 39 E N 2.112 122.348 120.200 0.060 0.000 2.110 39 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 39 E C 2.332 178.951 176.600 0.031 0.000 0.988 39 E CA 1.419 57.851 56.400 0.053 0.000 0.804 39 E CB -0.052 29.687 29.700 0.064 0.000 0.745 39 E HN 0.498 nan 8.360 nan 0.000 0.458 40 A N 0.815 123.652 122.820 0.028 0.000 1.877 40 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 40 A C 1.806 179.397 177.584 0.012 0.000 1.186 40 A CA 1.498 53.546 52.037 0.017 0.000 0.620 40 A CB -0.709 18.300 19.000 0.016 0.000 0.822 40 A HN 0.383 nan 8.150 nan 0.000 0.443 41 G N -0.539 108.267 108.800 0.010 0.000 2.526 41 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.225 41 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.225 41 G C -0.759 174.141 174.900 -0.000 0.000 1.120 41 G CA 0.104 45.206 45.100 0.003 0.000 0.904 41 G HN 0.336 nan 8.290 nan 0.000 0.498 42 D N 0.978 121.378 120.400 0.000 0.000 2.483 42 D HA 0.396 5.036 4.640 -0.000 0.000 0.220 42 D C 1.697 177.993 176.300 -0.007 0.000 1.173 42 D CA -0.307 53.693 54.000 -0.000 0.000 0.964 42 D CB 0.442 41.245 40.800 0.005 0.000 1.046 42 D HN 0.549 nan 8.370 nan 0.000 0.517 43 K N 1.673 122.067 120.400 -0.009 0.000 2.152 43 K HA -0.318 4.001 4.320 -0.000 0.000 0.206 43 K C 0.836 177.423 176.600 -0.021 0.000 0.754 43 K CA 2.269 58.547 56.287 -0.015 0.000 1.053 43 K CB -0.387 32.107 32.500 -0.011 0.000 0.869 43 K HN 0.372 nan 8.250 nan 0.000 0.660 44 A N -1.120 121.691 122.820 -0.015 0.000 2.585 44 A HA 0.610 4.930 4.320 -0.000 0.000 0.281 44 A C 0.860 178.444 177.584 -0.001 0.000 0.945 44 A CA 0.322 52.349 52.037 -0.017 0.000 1.031 44 A CB 0.685 19.673 19.000 -0.020 0.000 1.221 44 A HN 0.392 nan 8.150 nan 0.000 0.496 45 A N -0.505 122.318 122.820 0.005 0.000 2.132 45 A HA 0.457 4.777 4.320 -0.000 0.000 0.213 45 A C 1.987 179.590 177.584 0.031 0.000 1.154 45 A CA 1.275 53.323 52.037 0.018 0.000 0.753 45 A CB -0.229 18.781 19.000 0.016 0.000 0.826 45 A HN 1.165 nan 8.150 nan 0.000 0.469 46 A N -1.328 121.505 122.820 0.022 0.000 2.119 46 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 46 A C 1.857 179.481 177.584 0.068 0.000 1.152 46 A CA 0.957 53.017 52.037 0.038 0.000 0.708 46 A CB -0.214 18.787 19.000 0.001 0.000 0.805 46 A HN 0.362 nan 8.150 nan 0.000 0.460 47 Q N -0.335 119.489 119.800 0.041 0.000 2.415 47 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 47 Q C 1.344 177.420 176.000 0.127 0.000 0.946 47 Q CA 0.690 56.530 55.803 0.063 0.000 0.951 47 Q CB 0.052 28.788 28.738 -0.004 0.000 1.026 47 Q HN 0.780 nan 8.270 nan 0.000 0.510 48 K N -1.689 118.777 120.400 0.109 0.000 2.399 48 K HA 0.208 4.528 4.320 -0.000 0.000 0.196 48 K C 1.390 178.055 176.600 0.108 0.000 1.117 48 K CA 0.653 56.997 56.287 0.095 0.000 0.965 48 K CB 0.422 32.960 32.500 0.062 0.000 0.983 48 K HN 0.029 nan 8.250 nan 0.000 0.531 49 A N 0.261 123.159 122.820 0.130 0.000 2.195 49 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 49 A C 1.582 179.264 177.584 0.164 0.000 1.165 49 A CA -0.035 52.090 52.037 0.146 0.000 0.806 49 A CB -0.410 18.673 19.000 0.138 0.000 0.847 49 A HN 0.441 nan 8.150 nan 0.000 0.482 50 F N 1.879 121.847 119.950 0.031 0.000 2.128 50 F HA -0.139 4.388 4.527 -0.000 0.000 0.295 50 F C 1.587 177.388 175.800 0.001 0.000 1.100 50 F CA 2.007 60.016 58.000 0.015 0.000 1.260 50 F CB -0.289 38.709 39.000 -0.004 0.000 1.009 50 F HN 0.236 nan 8.300 nan 0.000 0.476 51 N N 0.608 119.263 118.700 -0.075 0.000 2.364 51 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 51 N C 1.556 176.938 175.510 -0.214 0.000 1.022 51 N CA 1.270 54.200 53.050 -0.200 0.000 0.883 51 N CB -0.420 38.072 38.487 0.008 0.000 0.965 51 N HN 0.478 nan 8.380 nan 0.000 0.438 52 E N 0.396 120.515 120.200 -0.135 0.000 2.150 52 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 52 E C 1.659 178.058 176.600 -0.336 0.000 0.985 52 E CA 1.067 57.369 56.400 -0.163 0.000 0.814 52 E CB 0.034 29.747 29.700 0.021 0.000 0.752 52 E HN 0.593 nan 8.360 nan 0.000 0.466 53 M N -1.471 117.954 119.600 -0.292 0.000 2.421 53 M HA 0.224 4.704 4.480 -0.000 0.000 0.258 53 M C 1.925 178.032 176.300 -0.321 0.000 1.122 53 M CA 0.546 55.672 55.300 -0.291 0.000 1.078 53 M CB 0.238 32.787 32.600 -0.085 0.000 1.380 53 M HN -0.070 nan 8.290 nan 0.000 0.499 54 Q N 1.902 121.417 119.800 -0.475 0.000 2.152 54 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 54 Q C -0.744 175.107 176.000 -0.250 0.000 0.985 54 Q CA 2.131 57.673 55.803 -0.436 0.000 0.863 54 Q CB -0.966 27.424 28.738 -0.579 0.000 0.904 54 Q HN 0.439 nan 8.270 nan 0.000 0.422 55 P HA -0.139 nan 4.420 nan 0.000 0.215 55 P C 1.280 178.478 177.300 -0.170 0.000 1.157 55 P CA 1.165 64.156 63.100 -0.181 0.000 0.859 55 P CB -0.210 31.375 31.700 -0.191 0.000 0.786 56 I N -0.720 119.720 120.570 -0.216 0.000 2.423 56 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 56 I C 2.367 178.420 176.117 -0.107 0.000 1.151 56 I CA 1.154 62.344 61.300 -0.183 0.000 1.421 56 I CB -0.364 37.481 38.000 -0.258 0.000 1.079 56 I HN -0.165 nan 8.210 nan 0.000 0.431 57 V N -0.066 119.791 119.914 -0.095 0.000 2.374 57 V HA -0.156 3.964 4.120 -0.000 0.000 0.241 57 V C 2.000 178.069 176.094 -0.043 0.000 1.034 57 V CA 1.410 63.689 62.300 -0.035 0.000 1.037 57 V CB -0.490 31.336 31.823 0.005 0.000 0.682 57 V HN 0.275 nan 8.190 nan 0.000 0.463 58 D N 0.121 120.483 120.400 -0.063 0.000 2.158 58 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 58 D C 2.205 178.454 176.300 -0.085 0.000 0.995 58 D CA 1.493 55.456 54.000 -0.063 0.000 0.846 58 D CB -0.133 40.627 40.800 -0.066 0.000 0.941 58 D HN 0.356 nan 8.370 nan 0.000 0.456 59 R N 0.433 120.880 120.500 -0.089 0.000 2.056 59 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 59 R C 1.914 178.151 176.300 -0.106 0.000 1.149 59 R CA 0.989 57.033 56.100 -0.092 0.000 0.937 59 R CB -0.091 30.159 30.300 -0.083 0.000 0.835 59 R HN 0.018 nan 8.270 nan 0.000 0.430 60 Q N 0.321 120.072 119.800 -0.080 0.000 2.449 60 Q HA -0.140 4.200 4.340 -0.000 0.000 0.214 60 Q C 1.663 177.596 176.000 -0.112 0.000 0.986 60 Q CA 1.259 57.024 55.803 -0.064 0.000 0.893 60 Q CB -0.167 28.555 28.738 -0.025 0.000 0.940 60 Q HN 0.465 nan 8.270 nan 0.000 0.477 61 A N 1.244 123.972 122.820 -0.154 0.000 1.833 61 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 61 A C 2.233 179.376 177.584 -0.735 0.000 1.275 61 A CA 1.310 53.201 52.037 -0.243 0.000 0.602 61 A CB -1.040 17.889 19.000 -0.118 0.000 0.929 61 A HN 0.335 nan 8.150 nan 0.000 0.462 62 A N -1.258 121.243 122.820 -0.533 0.000 2.186 62 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 62 A C 1.399 178.680 177.584 -0.505 0.000 1.159 62 A CA 2.000 53.695 52.037 -0.570 0.000 0.680 62 A CB -0.361 18.551 19.000 -0.148 0.000 0.787 62 A HN 0.336 nan 8.150 nan 0.000 0.467 63 K N -0.389 119.777 120.400 -0.391 0.000 2.602 63 K HA 0.467 4.787 4.320 -0.000 0.000 0.201 63 K C 0.868 177.446 176.600 -0.037 0.000 1.070 63 K CA 0.417 56.630 56.287 -0.124 0.000 1.026 63 K CB -0.509 31.959 32.500 -0.053 0.000 1.534 63 K HN 0.585 nan 8.250 nan 0.000 0.560 64 G N 2.748 111.613 108.800 0.108 0.000 2.595 64 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.297 64 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.297 64 G C 0.611 175.619 174.900 0.180 0.000 1.181 64 G CA 0.062 45.288 45.100 0.211 0.000 0.963 64 G HN 0.515 nan 8.290 nan 0.000 0.541 65 L N 0.112 121.408 121.223 0.121 0.000 4.555 65 L HA -0.371 3.969 4.340 -0.000 0.000 0.054 65 L C 2.830 179.767 176.870 0.112 0.000 2.553 65 L CA 2.791 57.691 54.840 0.101 0.000 1.897 65 L CB -1.198 40.903 42.059 0.070 0.000 2.513 65 L HN 1.009 nan 8.230 nan 0.000 0.740 66 I N -3.689 116.936 120.570 0.091 0.000 2.361 66 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 66 I C 1.732 177.938 176.117 0.148 0.000 1.133 66 I CA 1.116 62.476 61.300 0.100 0.000 1.413 66 I CB -0.450 37.604 38.000 0.091 0.000 1.073 66 I HN 0.569 nan 8.210 nan 0.000 0.424 67 H N 1.811 120.900 119.070 0.032 0.000 1.452 67 H HA -0.318 4.238 4.556 -0.000 0.000 0.090 67 H C 1.066 176.404 175.328 0.016 0.000 2.921 67 H CA 1.911 57.972 56.048 0.022 0.000 1.901 67 H CB -0.638 29.135 29.762 0.018 0.000 2.257 67 H HN 0.437 nan 8.280 nan 0.000 0.961 68 K N -0.787 119.833 120.400 0.368 0.000 2.247 68 K HA -0.266 4.054 4.320 -0.000 0.000 0.110 68 K C 1.170 177.838 176.600 0.113 0.000 1.338 68 K CA 2.323 58.710 56.287 0.168 0.000 0.620 68 K CB -1.083 31.458 32.500 0.070 0.000 0.492 68 K HN 0.858 nan 8.250 nan 0.000 1.013 69 N N 0.457 119.192 118.700 0.057 0.000 2.275 69 N HA 0.073 4.813 4.740 -0.000 0.000 0.236 69 N C 0.869 176.380 175.510 0.002 0.000 1.154 69 N CA -0.035 53.034 53.050 0.032 0.000 0.866 69 N CB 0.666 39.166 38.487 0.021 0.000 1.093 69 N HN 0.302 nan 8.380 nan 0.000 0.515 70 K N 2.101 122.501 120.400 0.001 0.000 2.001 70 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 70 K C 2.073 178.623 176.600 -0.083 0.000 1.050 70 K CA 2.090 58.340 56.287 -0.063 0.000 0.934 70 K CB -0.577 31.922 32.500 -0.002 0.000 0.718 70 K HN 0.232 nan 8.250 nan 0.000 0.443 71 A N 0.736 123.580 122.820 0.041 0.000 1.915 71 A HA -0.252 4.067 4.320 -0.000 0.000 0.220 71 A C 2.348 179.988 177.584 0.093 0.000 1.198 71 A CA 2.889 54.992 52.037 0.109 0.000 0.647 71 A CB -1.550 17.494 19.000 0.072 0.000 0.825 71 A HN 0.564 nan 8.150 nan 0.000 0.456 72 A N 0.923 123.770 122.820 0.045 0.000 1.877 72 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 72 A C 1.869 179.483 177.584 0.049 0.000 1.301 72 A CA 2.781 54.844 52.037 0.044 0.000 0.699 72 A CB -0.790 18.222 19.000 0.021 0.000 0.844 72 A HN 0.822 nan 8.150 nan 0.000 0.464 73 R N -1.138 119.356 120.500 -0.010 0.000 2.849 73 R HA 0.145 4.485 4.340 -0.000 0.000 0.238 73 R C 0.806 177.114 176.300 0.014 0.000 1.403 73 R CA 1.122 57.218 56.100 -0.007 0.000 1.303 73 R CB -0.637 29.640 30.300 -0.039 0.000 1.191 73 R HN 0.672 nan 8.270 nan 0.000 0.533 74 H N -0.001 119.125 119.070 0.093 0.000 2.521 74 H HA 0.278 4.834 4.556 0.000 0.000 0.267 74 H C 0.873 176.291 175.328 0.149 0.000 0.963 74 H CA 0.501 56.623 56.048 0.123 0.000 1.175 74 H CB 0.499 30.328 29.762 0.112 0.000 1.450 74 H HN 0.171 nan 8.280 nan 0.000 0.472 75 K N 0.636 121.210 120.400 0.290 0.000 2.116 75 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 75 K C 2.156 178.872 176.600 0.194 0.000 1.052 75 K CA 0.893 57.377 56.287 0.328 0.000 0.952 75 K CB 0.299 32.975 32.500 0.294 0.000 0.729 75 K HN 0.102 nan 8.250 nan 0.000 0.446 76 A N 2.742 125.637 122.820 0.125 0.000 1.825 76 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 76 A C 1.576 179.177 177.584 0.028 0.000 1.206 76 A CA 1.951 54.023 52.037 0.057 0.000 0.609 76 A CB -0.825 18.203 19.000 0.047 0.000 0.851 76 A HN 0.474 nan 8.150 nan 0.000 0.445 77 N N 0.128 118.861 118.700 0.055 0.000 2.567 77 N HA 0.042 4.782 4.740 -0.000 0.000 0.195 77 N C 0.769 176.283 175.510 0.008 0.000 1.242 77 N CA 0.576 53.650 53.050 0.040 0.000 0.884 77 N CB -0.197 38.336 38.487 0.077 0.000 1.007 77 N HN 0.523 nan 8.380 nan 0.000 0.450 78 L N -1.478 119.742 121.223 -0.005 0.000 2.642 78 L HA 0.191 4.531 4.340 -0.000 0.000 0.233 78 L C 1.273 178.026 176.870 -0.196 0.000 1.077 78 L CA 0.359 55.141 54.840 -0.098 0.000 0.879 78 L CB 0.207 42.288 42.059 0.038 0.000 1.151 78 L HN 0.075 nan 8.230 nan 0.000 0.495 79 T N -0.428 114.003 114.554 -0.205 0.000 2.939 79 T HA 0.050 4.400 4.350 -0.000 0.000 0.254 79 T C 1.694 176.270 174.700 -0.207 0.000 1.041 79 T CA 1.010 62.911 62.100 -0.332 0.000 1.142 79 T CB 0.112 68.780 68.868 -0.334 0.000 0.874 79 T HN 0.358 nan 8.240 nan 0.000 0.452 80 A N 1.055 123.799 122.820 -0.127 0.000 2.172 80 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 80 A C 1.506 179.036 177.584 -0.090 0.000 1.154 80 A CA 0.739 52.723 52.037 -0.089 0.000 0.701 80 A CB -0.295 18.674 19.000 -0.052 0.000 0.789 80 A HN 0.480 nan 8.150 nan 0.000 0.465 81 Q N -0.204 119.525 119.800 -0.118 0.000 3.041 81 Q HA 0.464 4.804 4.340 -0.000 0.000 0.372 81 Q C 0.085 175.999 176.000 -0.144 0.000 1.241 81 Q CA 0.095 55.824 55.803 -0.124 0.000 1.010 81 Q CB -0.202 28.442 28.738 -0.158 0.000 1.467 81 Q HN 0.874 nan 8.270 nan 0.000 0.462 82 I N -5.688 114.809 120.570 -0.123 0.000 4.929 82 I HA -0.074 4.096 4.170 -0.000 0.000 0.369 82 I C 1.277 177.335 176.117 -0.099 0.000 0.712 82 I CA -0.228 61.004 61.300 -0.114 0.000 1.572 82 I CB -0.418 37.496 38.000 -0.144 0.000 3.110 82 I HN 0.035 nan 8.210 nan 0.000 0.959 83 N N 2.818 121.453 118.700 -0.109 0.000 2.334 83 N HA -0.116 4.624 4.740 -0.000 0.000 0.187 83 N C 1.415 176.889 175.510 -0.060 0.000 1.016 83 N CA 1.574 54.573 53.050 -0.085 0.000 0.879 83 N CB -0.081 38.355 38.487 -0.084 0.000 0.965 83 N HN 0.486 nan 8.380 nan 0.000 0.438 84 K N -0.595 119.771 120.400 -0.058 0.000 2.426 84 K HA 0.155 4.475 4.320 -0.000 0.000 0.193 84 K C 0.569 177.147 176.600 -0.036 0.000 1.028 84 K CA 0.194 56.456 56.287 -0.042 0.000 1.047 84 K CB 0.521 32.999 32.500 -0.037 0.000 0.821 84 K HN 0.185 nan 8.250 nan 0.000 0.513 85 L N 0.486 121.684 121.223 -0.043 0.000 3.202 85 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 85 L C -0.413 176.437 176.870 -0.033 0.000 1.268 85 L CA -0.420 54.399 54.840 -0.034 0.000 1.034 85 L CB 0.935 42.974 42.059 -0.034 0.000 1.407 85 L HN 0.015 nan 8.230 nan 0.000 0.581 86 A N 0.000 122.799 122.820 -0.035 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 86 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486