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 3i21_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 0.529 121.099 120.570 0.000 0.000 3.045 3 I HA 0.076 4.246 4.170 0.000 0.000 0.306 3 I C 0.160 176.277 176.117 0.000 0.000 1.232 3 I CA 1.396 62.696 61.300 0.000 0.000 1.415 3 I CB -0.693 37.307 38.000 -0.000 0.000 1.364 3 I HN 0.415 nan 8.210 nan 0.000 0.538 4 K N 3.318 123.718 120.400 0.000 0.000 2.675 4 K HA 0.170 4.490 4.320 0.000 0.000 0.280 4 K C -0.055 176.545 176.600 -0.000 0.000 0.993 4 K CA -0.554 55.733 56.287 -0.000 0.000 0.863 4 K CB 1.629 34.129 32.500 0.000 0.000 1.438 4 K HN 0.302 nan 8.250 nan 0.000 0.389 5 S N 0.864 116.564 115.700 -0.000 0.000 2.803 5 S HA -0.026 4.444 4.470 0.000 0.000 0.226 5 S C 1.180 175.780 174.600 -0.000 0.000 0.962 5 S CA 0.717 58.917 58.200 -0.001 0.000 0.968 5 S CB -0.141 63.059 63.200 -0.001 0.000 0.786 5 S HN 0.556 nan 8.310 nan 0.000 0.527 6 A N 1.129 123.949 122.820 0.000 0.000 2.030 6 A HA 0.160 4.480 4.320 0.000 0.000 0.215 6 A C 2.050 179.634 177.584 0.001 0.000 1.164 6 A CA 0.643 52.680 52.037 0.001 0.000 0.697 6 A CB -0.124 18.877 19.000 0.001 0.000 0.827 6 A HN 0.232 nan 8.150 nan 0.000 0.457 7 K N 1.025 121.426 120.400 0.001 0.000 2.057 7 K HA -0.125 4.195 4.320 0.000 0.000 0.206 7 K C 2.028 178.628 176.600 0.001 0.000 1.050 7 K CA 1.897 58.185 56.287 0.001 0.000 0.935 7 K CB -0.217 32.284 32.500 0.001 0.000 0.715 7 K HN 0.692 nan 8.250 nan 0.000 0.439 8 K N -0.274 120.126 120.400 0.000 0.000 2.155 8 K HA -0.085 4.235 4.320 0.000 0.000 0.203 8 K C 2.037 178.637 176.600 -0.000 0.000 1.052 8 K CA 1.090 57.377 56.287 -0.000 0.000 0.948 8 K CB -0.061 32.439 32.500 -0.001 0.000 0.728 8 K HN -0.194 nan 8.250 nan 0.000 0.448 9 R N 1.085 121.585 120.500 0.000 0.000 2.189 9 R HA 0.092 4.432 4.340 0.000 0.000 0.223 9 R C 1.712 178.013 176.300 0.002 0.000 1.092 9 R CA 1.206 57.306 56.100 0.001 0.000 0.989 9 R CB -0.578 29.722 30.300 0.001 0.000 0.876 9 R HN 0.408 nan 8.270 nan 0.000 0.457 10 A N -0.669 122.153 122.820 0.003 0.000 2.238 10 A HA 0.157 4.477 4.320 0.000 0.000 0.208 10 A C 1.528 179.115 177.584 0.005 0.000 1.177 10 A CA 0.511 52.551 52.037 0.004 0.000 0.804 10 A CB -0.271 18.731 19.000 0.004 0.000 0.823 10 A HN 0.353 nan 8.150 nan 0.000 0.482 11 I N -2.252 118.320 120.570 0.004 0.000 3.565 11 I HA -0.025 4.145 4.170 0.000 0.000 0.287 11 I C 2.268 178.388 176.117 0.005 0.000 1.193 11 I CA 0.512 61.815 61.300 0.005 0.000 1.402 11 I CB -0.248 37.754 38.000 0.003 0.000 1.284 11 I HN 0.368 nan 8.210 nan 0.000 0.454 12 Q N 1.622 121.422 119.800 0.001 0.000 2.364 12 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 12 Q C 1.951 177.952 176.000 0.002 0.000 0.977 12 Q CA 2.046 57.848 55.803 -0.002 0.000 0.885 12 Q CB 0.106 28.842 28.738 -0.005 0.000 0.941 12 Q HN 0.592 nan 8.270 nan 0.000 0.464 13 S N -1.334 114.370 115.700 0.007 0.000 2.483 13 S HA 0.047 4.517 4.470 0.000 0.000 0.221 13 S C 1.682 176.294 174.600 0.019 0.000 1.030 13 S CA -0.006 58.203 58.200 0.013 0.000 0.925 13 S CB 0.231 63.438 63.200 0.012 0.000 0.795 13 S HN 0.246 nan 8.310 nan 0.000 0.511 14 E N 2.163 122.373 120.200 0.016 0.000 2.086 14 E HA -0.015 4.335 4.350 0.000 0.000 0.190 14 E C 1.973 178.589 176.600 0.026 0.000 0.975 14 E CA 0.680 57.091 56.400 0.019 0.000 0.813 14 E CB -0.237 29.471 29.700 0.014 0.000 0.768 14 E HN 0.460 nan 8.360 nan 0.000 0.457 15 K N 0.796 121.209 120.400 0.023 0.000 2.097 15 K HA -0.075 4.245 4.320 0.000 0.000 0.206 15 K C 1.839 178.470 176.600 0.051 0.000 1.049 15 K CA 1.176 57.481 56.287 0.030 0.000 0.933 15 K CB -0.156 32.353 32.500 0.015 0.000 0.717 15 K HN 0.052 nan 8.250 nan 0.000 0.442 16 A N 1.893 124.737 122.820 0.041 0.000 1.972 16 A HA -0.133 4.187 4.320 0.000 0.000 0.219 16 A C 2.203 179.850 177.584 0.105 0.000 1.169 16 A CA 0.999 53.076 52.037 0.067 0.000 0.635 16 A CB -0.475 18.547 19.000 0.036 0.000 0.810 16 A HN 0.224 nan 8.150 nan 0.000 0.446 17 R N 0.434 120.973 120.500 0.065 0.000 2.073 17 R HA -0.094 4.246 4.340 0.000 0.000 0.234 17 R C 1.826 178.155 176.300 0.048 0.000 1.134 17 R CA 1.990 58.120 56.100 0.051 0.000 0.952 17 R CB -0.398 29.920 30.300 0.031 0.000 0.850 17 R HN 0.605 nan 8.270 nan 0.000 0.433 18 K N -0.823 119.609 120.400 0.054 0.000 2.057 18 K HA -0.148 4.172 4.320 0.000 0.000 0.206 18 K C 2.160 178.791 176.600 0.050 0.000 1.050 18 K CA 1.250 57.562 56.287 0.042 0.000 0.935 18 K CB -0.472 32.052 32.500 0.040 0.000 0.715 18 K HN 0.372 nan 8.250 nan 0.000 0.439 19 H N 1.658 120.729 119.070 0.002 0.000 2.290 19 H HA -0.100 4.456 4.556 0.000 0.000 0.298 19 H C 1.344 176.673 175.328 0.001 0.000 1.087 19 H CA 1.624 57.672 56.048 0.001 0.000 1.291 19 H CB 0.111 29.874 29.762 0.000 0.000 1.369 19 H HN 0.134 nan 8.280 nan 0.000 0.492 20 N N 0.982 119.652 118.700 -0.049 0.000 2.443 20 N HA -0.074 4.666 4.740 0.000 0.000 0.184 20 N C 1.911 177.361 175.510 -0.101 0.000 1.037 20 N CA 0.899 53.889 53.050 -0.100 0.000 0.896 20 N CB -0.325 38.189 38.487 0.046 0.000 0.959 20 N HN 0.474 nan 8.380 nan 0.000 0.442 21 A N 1.119 123.898 122.820 -0.067 0.000 1.826 21 A HA -0.118 4.202 4.320 0.000 0.000 0.214 21 A C 2.452 179.998 177.584 -0.064 0.000 1.212 21 A CA 2.039 54.049 52.037 -0.045 0.000 0.605 21 A CB -1.035 17.954 19.000 -0.019 0.000 0.861 21 A HN 0.413 nan 8.150 nan 0.000 0.447 22 S N 0.055 115.711 115.700 -0.073 0.000 2.368 22 S HA -0.205 4.265 4.470 0.000 0.000 0.225 22 S C 1.996 176.544 174.600 -0.087 0.000 1.030 22 S CA 1.247 59.408 58.200 -0.065 0.000 0.999 22 S CB -0.563 62.607 63.200 -0.051 0.000 0.844 22 S HN 0.497 nan 8.310 nan 0.000 0.459 23 R N 1.433 121.836 120.500 -0.160 0.000 2.091 23 R HA 0.004 4.344 4.340 0.000 0.000 0.238 23 R C 2.570 178.807 176.300 -0.104 0.000 1.136 23 R CA 1.492 57.493 56.100 -0.164 0.000 0.959 23 R CB -0.816 29.307 30.300 -0.296 0.000 0.856 23 R HN 0.551 nan 8.270 nan 0.000 0.437 24 R N 1.010 121.453 120.500 -0.094 0.000 2.070 24 R HA -0.138 4.202 4.340 0.000 0.000 0.232 24 R C 2.549 178.826 176.300 -0.039 0.000 1.138 24 R CA 2.250 58.317 56.100 -0.055 0.000 0.936 24 R CB -0.180 30.095 30.300 -0.040 0.000 0.839 24 R HN 0.351 nan 8.270 nan 0.000 0.429 25 S N 0.767 116.446 115.700 -0.035 0.000 2.353 25 S HA -0.256 4.214 4.470 0.000 0.000 0.222 25 S C 2.129 176.725 174.600 -0.006 0.000 1.035 25 S CA 1.397 59.585 58.200 -0.021 0.000 1.025 25 S CB -0.576 62.612 63.200 -0.019 0.000 0.902 25 S HN 0.292 nan 8.310 nan 0.000 0.440 26 M N 1.209 120.807 119.600 -0.003 0.000 2.226 26 M HA -0.215 4.265 4.480 0.000 0.000 0.257 26 M C 2.380 178.720 176.300 0.067 0.000 1.070 26 M CA 2.413 57.736 55.300 0.038 0.000 1.087 26 M CB -0.788 31.819 32.600 0.011 0.000 1.278 26 M HN 0.545 nan 8.290 nan 0.000 0.426 27 M N -0.376 119.230 119.600 0.010 0.000 2.082 27 M HA -0.282 4.198 4.480 0.000 0.000 0.258 27 M C 2.005 178.302 176.300 -0.005 0.000 1.071 27 M CA 1.927 57.223 55.300 -0.007 0.000 1.103 27 M CB -0.369 32.199 32.600 -0.054 0.000 1.307 27 M HN 0.221 nan 8.290 nan 0.000 0.409 28 R N -0.827 119.657 120.500 -0.027 0.000 2.200 28 R HA -0.124 4.216 4.340 0.000 0.000 0.234 28 R C 1.864 178.151 176.300 -0.023 0.000 1.127 28 R CA 1.715 57.789 56.100 -0.042 0.000 0.989 28 R CB -0.645 29.634 30.300 -0.034 0.000 0.869 28 R HN 0.527 nan 8.270 nan 0.000 0.459 29 T N 0.273 114.832 114.554 0.007 0.000 2.770 29 T HA -0.045 4.305 4.350 0.000 0.000 0.258 29 T C 1.341 176.026 174.700 -0.025 0.000 1.039 29 T CA 0.825 62.917 62.100 -0.014 0.000 1.143 29 T CB -0.251 68.608 68.868 -0.014 0.000 0.866 29 T HN 0.108 nan 8.240 nan 0.000 0.428 30 F N 0.912 120.832 119.950 -0.050 0.000 2.641 30 F HA 0.149 4.676 4.527 0.000 0.000 0.298 30 F C 1.847 177.622 175.800 -0.041 0.000 1.146 30 F CA 0.385 58.358 58.000 -0.045 0.000 1.464 30 F CB -0.446 38.517 39.000 -0.062 0.000 1.101 30 F HN 0.147 nan 8.300 nan 0.000 0.585 31 I N -0.337 120.281 120.570 0.079 0.000 2.206 31 I HA -0.227 3.943 4.170 0.000 0.000 0.239 31 I C 1.963 178.141 176.117 0.101 0.000 1.078 31 I CA 1.083 62.408 61.300 0.041 0.000 1.367 31 I CB -0.346 37.594 38.000 -0.101 0.000 1.078 31 I HN -0.087 nan 8.210 nan 0.000 0.413 32 K N 0.932 121.365 120.400 0.055 0.000 2.555 32 K HA -0.120 4.200 4.320 0.000 0.000 0.193 32 K C 1.801 178.437 176.600 0.061 0.000 1.032 32 K CA 0.387 56.737 56.287 0.105 0.000 1.004 32 K CB -0.039 32.489 32.500 0.048 0.000 0.804 32 K HN 0.257 nan 8.250 nan 0.000 0.496 33 K N 1.069 121.466 120.400 -0.005 0.000 2.288 33 K HA -0.057 4.263 4.320 0.000 0.000 0.201 33 K C 1.532 178.139 176.600 0.011 0.000 1.048 33 K CA 0.703 56.945 56.287 -0.075 0.000 0.956 33 K CB 0.395 32.728 32.500 -0.278 0.000 0.746 33 K HN -0.073 nan 8.250 nan 0.000 0.461 34 V N -0.517 119.453 119.914 0.094 0.000 3.048 34 V HA -0.070 4.050 4.120 0.000 0.000 0.241 34 V C 1.623 177.801 176.094 0.140 0.000 1.129 34 V CA 0.421 62.802 62.300 0.135 0.000 1.128 34 V CB -0.467 31.482 31.823 0.211 0.000 0.849 34 V HN 0.204 nan 8.190 nan 0.000 0.475 35 Y N 1.929 122.266 120.300 0.061 0.000 2.084 35 Y HA -0.135 4.415 4.550 0.000 0.000 0.279 35 Y C 2.563 178.484 175.900 0.034 0.000 1.119 35 Y CA 2.164 60.300 58.100 0.058 0.000 1.101 35 Y CB -0.486 38.011 38.460 0.062 0.000 0.989 35 Y HN 0.136 nan 8.280 nan 0.000 0.484 36 A N 0.185 123.145 122.820 0.234 0.000 2.024 36 A HA -0.091 4.229 4.320 0.000 0.000 0.220 36 A C 2.040 179.646 177.584 0.037 0.000 1.164 36 A CA 1.452 53.564 52.037 0.126 0.000 0.643 36 A CB -1.389 17.675 19.000 0.107 0.000 0.806 36 A HN 0.531 nan 8.150 nan 0.000 0.451 37 A N -0.893 121.943 122.820 0.027 0.000 2.250 37 A HA 0.359 4.679 4.320 0.000 0.000 0.208 37 A C 1.414 178.989 177.584 -0.016 0.000 1.254 37 A CA 0.577 52.616 52.037 0.004 0.000 0.858 37 A CB -0.624 18.381 19.000 0.007 0.000 0.820 37 A HN 0.529 nan 8.150 nan 0.000 0.484 38 I N -2.244 118.299 120.570 -0.045 0.000 4.139 38 I HA 0.000 4.170 4.170 0.000 0.000 0.320 38 I C 1.944 178.022 176.117 -0.065 0.000 1.290 38 I CA 0.114 61.370 61.300 -0.073 0.000 1.253 38 I CB -0.089 37.827 38.000 -0.140 0.000 1.122 38 I HN 0.305 nan 8.210 nan 0.000 0.421 39 E N 1.934 122.103 120.200 -0.051 0.000 2.065 39 E HA -0.295 4.055 4.350 0.000 0.000 0.201 39 E C 2.336 178.922 176.600 -0.022 0.000 1.016 39 E CA 1.854 58.236 56.400 -0.030 0.000 0.818 39 E CB -0.130 29.567 29.700 -0.005 0.000 0.749 39 E HN 0.513 nan 8.360 nan 0.000 0.453 40 A N 0.285 123.095 122.820 -0.017 0.000 1.859 40 A HA -0.117 4.203 4.320 0.000 0.000 0.218 40 A C 1.786 179.359 177.584 -0.018 0.000 1.209 40 A CA 2.098 54.127 52.037 -0.014 0.000 0.639 40 A CB -0.821 18.172 19.000 -0.011 0.000 0.835 40 A HN 0.498 nan 8.150 nan 0.000 0.450 41 G N -1.088 107.698 108.800 -0.023 0.000 2.468 41 G HA2 -0.007 3.953 3.960 0.000 0.000 0.143 41 G HA3 -0.007 3.953 3.960 0.000 0.000 0.143 41 G C -0.670 174.218 174.900 -0.021 0.000 1.065 41 G CA 0.199 45.283 45.100 -0.026 0.000 0.776 41 G HN 0.322 nan 8.290 nan 0.000 0.486 42 D N 1.248 121.637 120.400 -0.018 0.000 2.767 42 D HA 0.368 5.008 4.640 0.000 0.000 0.231 42 D C 1.553 177.844 176.300 -0.015 0.000 1.105 42 D CA 0.224 54.217 54.000 -0.013 0.000 1.024 42 D CB 0.020 40.816 40.800 -0.007 0.000 1.123 42 D HN 0.664 nan 8.370 nan 0.000 0.470 43 K N 0.419 120.808 120.400 -0.018 0.000 8.933 43 K HA -0.337 3.983 4.320 0.000 0.000 0.433 43 K C 0.714 177.300 176.600 -0.024 0.000 0.526 43 K CA 2.029 58.304 56.287 -0.020 0.000 1.517 43 K CB -0.979 31.513 32.500 -0.015 0.000 0.800 43 K HN 0.328 nan 8.250 nan 0.000 1.082 44 A N -0.503 122.307 122.820 -0.018 0.000 2.676 44 A HA 0.645 4.965 4.320 0.000 0.000 0.258 44 A C 0.681 178.264 177.584 -0.002 0.000 0.898 44 A CA 0.528 52.554 52.037 -0.019 0.000 1.087 44 A CB 0.750 19.737 19.000 -0.023 0.000 1.214 44 A HN 0.500 nan 8.150 nan 0.000 0.474 45 A N -0.519 122.303 122.820 0.003 0.000 2.206 45 A HA 0.424 4.744 4.320 0.000 0.000 0.211 45 A C 1.885 179.489 177.584 0.033 0.000 1.158 45 A CA 1.334 53.381 52.037 0.017 0.000 0.761 45 A CB -0.194 18.812 19.000 0.011 0.000 0.801 45 A HN 1.225 nan 8.150 nan 0.000 0.473 46 A N -1.573 121.264 122.820 0.028 0.000 2.178 46 A HA 0.053 4.373 4.320 0.000 0.000 0.211 46 A C 1.840 179.483 177.584 0.099 0.000 1.157 46 A CA 0.717 52.789 52.037 0.059 0.000 0.780 46 A CB -0.142 18.875 19.000 0.028 0.000 0.828 46 A HN 0.334 nan 8.150 nan 0.000 0.476 47 Q N -0.019 119.812 119.800 0.052 0.000 2.444 47 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 47 Q C 1.464 177.539 176.000 0.125 0.000 0.948 47 Q CA 0.779 56.615 55.803 0.056 0.000 0.946 47 Q CB 0.039 28.769 28.738 -0.014 0.000 1.027 47 Q HN 0.795 nan 8.270 nan 0.000 0.513 48 K N -1.364 119.106 120.400 0.118 0.000 2.286 48 K HA 0.173 4.493 4.320 0.000 0.000 0.203 48 K C 1.668 178.351 176.600 0.137 0.000 1.078 48 K CA 0.744 57.096 56.287 0.110 0.000 0.957 48 K CB 0.159 32.703 32.500 0.072 0.000 1.018 48 K HN 0.027 nan 8.250 nan 0.000 0.484 49 A N 0.587 123.496 122.820 0.148 0.000 2.066 49 A HA -0.051 4.269 4.320 0.000 0.000 0.218 49 A C 1.800 179.507 177.584 0.205 0.000 1.157 49 A CA 0.615 52.754 52.037 0.170 0.000 0.670 49 A CB -0.612 18.469 19.000 0.135 0.000 0.804 49 A HN 0.490 nan 8.150 nan 0.000 0.453 50 F N 1.669 121.664 119.950 0.075 0.000 2.084 50 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 50 F C 1.717 177.546 175.800 0.050 0.000 1.111 50 F CA 2.156 60.196 58.000 0.067 0.000 1.224 50 F CB -0.419 38.610 39.000 0.049 0.000 0.991 50 F HN 0.262 nan 8.300 nan 0.000 0.471 51 N N 0.255 119.061 118.700 0.177 0.000 2.430 51 N HA -0.191 4.549 4.740 0.000 0.000 0.186 51 N C 1.565 177.030 175.510 -0.074 0.000 1.032 51 N CA 1.199 54.268 53.050 0.033 0.000 0.893 51 N CB -0.267 38.291 38.487 0.119 0.000 0.957 51 N HN 0.436 nan 8.380 nan 0.000 0.442 52 E N 0.424 120.604 120.200 -0.034 0.000 2.112 52 E HA -0.079 4.271 4.350 0.000 0.000 0.190 52 E C 1.537 178.000 176.600 -0.228 0.000 0.979 52 E CA 0.983 57.345 56.400 -0.063 0.000 0.814 52 E CB 0.064 29.838 29.700 0.123 0.000 0.762 52 E HN 0.539 nan 8.360 nan 0.000 0.460 53 M N -1.035 118.442 119.600 -0.205 0.000 2.382 53 M HA 0.264 4.745 4.480 0.000 0.000 0.247 53 M C 1.852 177.957 176.300 -0.325 0.000 1.104 53 M CA 0.560 55.703 55.300 -0.262 0.000 1.030 53 M CB 0.331 32.895 32.600 -0.061 0.000 1.424 53 M HN -0.062 nan 8.290 nan 0.000 0.486 54 Q N 2.102 121.645 119.800 -0.428 0.000 2.061 54 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 54 Q C -0.663 175.195 176.000 -0.236 0.000 0.984 54 Q CA 2.086 57.640 55.803 -0.415 0.000 0.846 54 Q CB -0.972 27.501 28.738 -0.442 0.000 0.902 54 Q HN 0.404 nan 8.270 nan 0.000 0.421 55 P HA -0.128 nan 4.420 nan 0.000 0.219 55 P C 1.161 178.360 177.300 -0.169 0.000 1.150 55 P CA 1.129 64.134 63.100 -0.158 0.000 0.814 55 P CB -0.104 31.506 31.700 -0.149 0.000 0.787 56 I N -0.595 119.844 120.570 -0.218 0.000 2.252 56 I HA -0.160 4.010 4.170 0.000 0.000 0.245 56 I C 2.421 178.444 176.117 -0.156 0.000 1.102 56 I CA 1.235 62.407 61.300 -0.212 0.000 1.385 56 I CB -0.567 37.257 38.000 -0.293 0.000 1.064 56 I HN -0.182 nan 8.210 nan 0.000 0.414 57 V N 0.128 119.949 119.914 -0.155 0.000 2.535 57 V HA -0.181 3.939 4.120 0.000 0.000 0.246 57 V C 1.968 178.011 176.094 -0.086 0.000 1.045 57 V CA 1.544 63.774 62.300 -0.115 0.000 1.058 57 V CB -0.564 31.186 31.823 -0.120 0.000 0.689 57 V HN 0.347 nan 8.190 nan 0.000 0.461 58 D N -0.024 120.320 120.400 -0.094 0.000 2.178 58 D HA -0.136 4.504 4.640 0.000 0.000 0.202 58 D C 2.237 178.482 176.300 -0.092 0.000 0.974 58 D CA 1.046 55.001 54.000 -0.075 0.000 0.841 58 D CB -0.043 40.717 40.800 -0.068 0.000 0.953 58 D HN 0.365 nan 8.370 nan 0.000 0.478 59 R N 0.791 121.231 120.500 -0.100 0.000 2.075 59 R HA -0.107 4.233 4.340 0.000 0.000 0.230 59 R C 1.806 178.041 176.300 -0.109 0.000 1.140 59 R CA 1.132 57.172 56.100 -0.099 0.000 0.928 59 R CB -0.074 30.169 30.300 -0.095 0.000 0.834 59 R HN 0.018 nan 8.270 nan 0.000 0.429 60 Q N 0.216 119.958 119.800 -0.098 0.000 2.576 60 Q HA -0.098 4.242 4.340 0.000 0.000 0.218 60 Q C 1.484 177.417 176.000 -0.111 0.000 0.983 60 Q CA 0.997 56.748 55.803 -0.086 0.000 0.920 60 Q CB -0.000 28.696 28.738 -0.070 0.000 0.973 60 Q HN 0.451 nan 8.270 nan 0.000 0.528 61 A N 1.337 124.068 122.820 -0.148 0.000 1.909 61 A HA 0.151 4.471 4.320 0.000 0.000 0.215 61 A C 2.211 179.403 177.584 -0.653 0.000 1.392 61 A CA 1.049 52.958 52.037 -0.213 0.000 0.599 61 A CB -1.087 17.847 19.000 -0.110 0.000 1.029 61 A HN 0.320 nan 8.150 nan 0.000 0.480 62 A N -1.062 121.424 122.820 -0.557 0.000 2.139 62 A HA -0.084 4.236 4.320 0.000 0.000 0.221 62 A C 1.364 178.635 177.584 -0.522 0.000 1.159 62 A CA 2.093 53.727 52.037 -0.670 0.000 0.662 62 A CB -0.423 18.455 19.000 -0.203 0.000 0.796 62 A HN 0.382 nan 8.150 nan 0.000 0.463 63 K N 0.006 120.199 120.400 -0.346 0.000 2.419 63 K HA 0.480 4.800 4.320 0.000 0.000 0.244 63 K C 0.750 177.311 176.600 -0.066 0.000 1.045 63 K CA 0.385 56.590 56.287 -0.137 0.000 1.004 63 K CB -0.356 32.099 32.500 -0.075 0.000 1.376 63 K HN 0.682 nan 8.250 nan 0.000 0.460 64 G N 3.230 112.048 108.800 0.031 0.000 2.574 64 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 64 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 64 G C -0.037 174.918 174.900 0.093 0.000 1.300 64 G CA -0.082 45.087 45.100 0.115 0.000 0.944 64 G HN 0.810 nan 8.290 nan 0.000 0.551 65 L N -2.072 119.204 121.223 0.088 0.000 7.039 65 L HA -0.369 3.971 4.340 0.000 0.000 0.061 65 L C 2.636 179.558 176.870 0.088 0.000 1.415 65 L CA 1.791 56.667 54.840 0.059 0.000 1.678 65 L CB -1.520 40.546 42.059 0.011 0.000 2.698 65 L HN 1.465 nan 8.230 nan 0.000 1.079 66 I N -2.613 117.996 120.570 0.065 0.000 2.147 66 I HA -0.337 3.833 4.170 0.000 0.000 0.245 66 I C 1.700 177.909 176.117 0.154 0.000 1.059 66 I CA 1.933 63.285 61.300 0.087 0.000 1.320 66 I CB -0.561 37.485 38.000 0.077 0.000 1.021 66 I HN 0.748 nan 8.210 nan 0.000 0.415 67 H N 1.279 120.362 119.070 0.022 0.000 1.452 67 H HA -0.312 4.244 4.556 0.000 0.000 0.090 67 H C 1.056 176.397 175.328 0.022 0.000 2.899 67 H CA 1.757 57.817 56.048 0.019 0.000 1.901 67 H CB -0.679 29.093 29.762 0.017 0.000 2.257 67 H HN 0.554 nan 8.280 nan 0.000 0.961 68 K N -1.087 119.615 120.400 0.503 0.000 1.931 68 K HA -0.265 4.055 4.320 0.000 0.000 0.126 68 K C 1.246 177.949 176.600 0.172 0.000 1.372 68 K CA 2.427 58.834 56.287 0.199 0.000 0.483 68 K CB -1.413 31.126 32.500 0.065 0.000 0.562 68 K HN 0.863 nan 8.250 nan 0.000 0.923 69 N N 0.384 119.142 118.700 0.096 0.000 2.204 69 N HA 0.094 4.834 4.740 0.000 0.000 0.219 69 N C 0.987 176.539 175.510 0.071 0.000 1.151 69 N CA -0.006 53.089 53.050 0.075 0.000 0.867 69 N CB 0.467 38.984 38.487 0.050 0.000 1.043 69 N HN 0.271 nan 8.380 nan 0.000 0.516 70 K N 2.090 122.540 120.400 0.084 0.000 2.127 70 K HA -0.172 4.148 4.320 0.000 0.000 0.208 70 K C 2.008 178.698 176.600 0.151 0.000 1.047 70 K CA 1.776 58.120 56.287 0.095 0.000 0.927 70 K CB -0.328 32.246 32.500 0.123 0.000 0.716 70 K HN 0.316 nan 8.250 nan 0.000 0.450 71 A N 0.482 123.379 122.820 0.129 0.000 1.845 71 A HA -0.098 4.222 4.320 0.000 0.000 0.215 71 A C 2.379 180.047 177.584 0.141 0.000 1.195 71 A CA 2.277 54.391 52.037 0.128 0.000 0.616 71 A CB -1.428 17.606 19.000 0.057 0.000 0.832 71 A HN 0.463 nan 8.150 nan 0.000 0.443 72 A N 0.997 123.876 122.820 0.099 0.000 1.863 72 A HA -0.281 4.039 4.320 0.000 0.000 0.218 72 A C 1.993 179.635 177.584 0.098 0.000 1.233 72 A CA 2.816 54.907 52.037 0.091 0.000 0.655 72 A CB -0.727 18.312 19.000 0.064 0.000 0.839 72 A HN 0.697 nan 8.150 nan 0.000 0.454 73 R N -1.135 119.399 120.500 0.056 0.000 2.346 73 R HA 0.062 4.402 4.340 0.000 0.000 0.199 73 R C 1.400 177.687 176.300 -0.022 0.000 1.015 73 R CA 1.383 57.489 56.100 0.011 0.000 1.058 73 R CB -0.771 29.507 30.300 -0.036 0.000 0.921 73 R HN 0.702 nan 8.270 nan 0.000 0.475 74 H N 0.807 119.927 119.070 0.083 0.000 2.422 74 H HA 0.246 4.802 4.556 0.000 0.000 0.303 74 H C 1.038 176.475 175.328 0.181 0.000 1.033 74 H CA 0.908 57.022 56.048 0.109 0.000 1.335 74 H CB 0.435 30.242 29.762 0.075 0.000 1.458 74 H HN 0.188 nan 8.280 nan 0.000 0.556 75 K N 0.710 121.305 120.400 0.325 0.000 2.057 75 K HA 0.005 4.325 4.320 0.000 0.000 0.206 75 K C 2.290 179.061 176.600 0.286 0.000 1.050 75 K CA 1.025 57.553 56.287 0.402 0.000 0.935 75 K CB 0.144 32.841 32.500 0.328 0.000 0.715 75 K HN 0.085 nan 8.250 nan 0.000 0.439 76 A N 2.904 125.830 122.820 0.175 0.000 1.845 76 A HA -0.171 4.149 4.320 0.000 0.000 0.215 76 A C 1.456 179.084 177.584 0.074 0.000 1.195 76 A CA 1.799 53.894 52.037 0.097 0.000 0.616 76 A CB -0.675 18.367 19.000 0.070 0.000 0.832 76 A HN 0.429 nan 8.150 nan 0.000 0.443 77 N N 0.078 118.836 118.700 0.096 0.000 2.471 77 N HA 0.109 4.849 4.740 0.000 0.000 0.205 77 N C 0.710 176.296 175.510 0.127 0.000 1.251 77 N CA 0.356 53.460 53.050 0.091 0.000 0.843 77 N CB 0.022 38.563 38.487 0.090 0.000 1.044 77 N HN 0.545 nan 8.380 nan 0.000 0.461 78 L N -0.952 120.344 121.223 0.122 0.000 2.600 78 L HA 0.099 4.439 4.340 0.000 0.000 0.213 78 L C 1.668 178.465 176.870 -0.121 0.000 1.045 78 L CA 0.389 55.283 54.840 0.090 0.000 0.863 78 L CB -0.108 42.133 42.059 0.302 0.000 1.189 78 L HN 0.012 nan 8.230 nan 0.000 0.484 79 T N 0.443 114.868 114.554 -0.215 0.000 2.674 79 T HA -0.169 4.181 4.350 0.000 0.000 0.265 79 T C 1.790 176.387 174.700 -0.172 0.000 1.039 79 T CA 1.595 63.497 62.100 -0.330 0.000 1.150 79 T CB -0.178 68.530 68.868 -0.267 0.000 0.864 79 T HN 0.371 nan 8.240 nan 0.000 0.427 80 A N 0.923 123.689 122.820 -0.091 0.000 2.067 80 A HA -0.007 4.313 4.320 0.000 0.000 0.219 80 A C 1.733 179.281 177.584 -0.060 0.000 1.158 80 A CA 0.847 52.848 52.037 -0.060 0.000 0.661 80 A CB -0.349 18.634 19.000 -0.028 0.000 0.801 80 A HN 0.531 nan 8.150 nan 0.000 0.452 81 Q N -0.303 119.457 119.800 -0.066 0.000 2.620 81 Q HA 0.403 4.743 4.340 0.000 0.000 0.333 81 Q C 0.345 176.285 176.000 -0.100 0.000 1.017 81 Q CA 0.083 55.842 55.803 -0.074 0.000 0.962 81 Q CB -0.157 28.541 28.738 -0.068 0.000 1.297 81 Q HN 0.914 nan 8.270 nan 0.000 0.419 82 I N -6.284 114.227 120.570 -0.098 0.000 5.409 82 I HA 0.056 4.226 4.170 0.000 0.000 0.367 82 I C 1.275 177.344 176.117 -0.080 0.000 1.127 82 I CA -0.142 61.103 61.300 -0.093 0.000 1.619 82 I CB -0.119 37.816 38.000 -0.108 0.000 2.019 82 I HN 0.001 nan 8.210 nan 0.000 0.684 83 N N 2.625 121.273 118.700 -0.087 0.000 2.519 83 N HA -0.065 4.675 4.740 0.000 0.000 0.186 83 N C 1.467 176.948 175.510 -0.050 0.000 1.062 83 N CA 1.307 54.316 53.050 -0.069 0.000 0.910 83 N CB -0.084 38.360 38.487 -0.072 0.000 0.958 83 N HN 0.372 nan 8.380 nan 0.000 0.445 84 K N -0.576 119.795 120.400 -0.048 0.000 2.418 84 K HA 0.129 4.449 4.320 0.000 0.000 0.195 84 K C 0.616 177.195 176.600 -0.035 0.000 1.035 84 K CA 0.373 56.638 56.287 -0.037 0.000 1.003 84 K CB 0.362 32.841 32.500 -0.035 0.000 0.793 84 K HN 0.262 nan 8.250 nan 0.000 0.494 85 L N 0.224 121.423 121.223 -0.040 0.000 2.910 85 L HA 0.308 4.648 4.340 0.000 0.000 0.252 85 L C -0.119 176.731 176.870 -0.033 0.000 1.195 85 L CA -0.384 54.436 54.840 -0.035 0.000 1.003 85 L CB 0.770 42.807 42.059 -0.038 0.000 1.328 85 L HN 0.021 nan 8.230 nan 0.000 0.540 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 -0.031 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