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 2xg2_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.612 176.600 0.019 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.522 32.500 0.037 0.000 0.000 3 L N 1.359 122.591 121.223 0.015 0.000 2.102 3 L HA 0.169 4.509 4.340 0.000 0.000 0.202 3 L C 1.444 178.320 176.870 0.010 0.000 1.076 3 L CA 2.594 57.441 54.840 0.012 0.000 0.761 3 L CB -0.703 41.361 42.059 0.009 0.000 0.921 3 L HN 0.379 nan 8.230 nan 0.000 0.444 4 S N -1.742 113.964 115.700 0.009 0.000 2.527 4 S HA -0.111 4.359 4.470 0.000 0.000 0.222 4 S C 1.482 176.087 174.600 0.008 0.000 0.985 4 S CA 0.362 58.567 58.200 0.007 0.000 0.921 4 S CB -0.274 62.930 63.200 0.006 0.000 0.772 4 S HN 0.525 nan 8.310 nan 0.000 0.529 5 E N 0.710 120.916 120.200 0.010 0.000 2.494 5 E HA 0.110 4.460 4.350 0.000 0.000 0.193 5 E C 0.661 177.267 176.600 0.010 0.000 1.074 5 E CA 0.165 56.572 56.400 0.011 0.000 0.867 5 E CB 0.176 29.885 29.700 0.015 0.000 0.924 5 E HN 0.443 nan 8.360 nan 0.000 0.502 6 V N 0.469 120.388 119.914 0.009 0.000 3.350 6 V HA -0.019 4.101 4.120 0.000 0.000 0.246 6 V C 1.988 178.085 176.094 0.006 0.000 1.363 6 V CA 0.562 62.867 62.300 0.007 0.000 1.162 6 V CB 0.228 32.056 31.823 0.009 0.000 0.947 6 V HN 0.272 nan 8.190 nan 0.000 0.454 7 R N 0.922 121.425 120.500 0.006 0.000 2.237 7 R HA -0.037 4.303 4.340 0.000 0.000 0.219 7 R C 1.772 178.074 176.300 0.004 0.000 1.080 7 R CA 1.099 57.202 56.100 0.004 0.000 0.995 7 R CB -0.284 30.018 30.300 0.004 0.000 0.875 7 R HN 0.389 nan 8.270 nan 0.000 0.462 8 K N 1.407 121.809 120.400 0.004 0.000 2.020 8 K HA -0.051 4.269 4.320 0.000 0.000 0.206 8 K C 2.215 178.817 176.600 0.003 0.000 1.038 8 K CA 1.288 57.578 56.287 0.003 0.000 0.947 8 K CB -0.153 32.349 32.500 0.004 0.000 0.744 8 K HN 0.201 nan 8.250 nan 0.000 0.442 9 Q N 0.973 120.774 119.800 0.003 0.000 2.142 9 Q HA -0.230 4.110 4.340 0.000 0.000 0.213 9 Q C 2.195 178.196 176.000 0.001 0.000 1.004 9 Q CA 1.594 57.398 55.803 0.002 0.000 0.883 9 Q CB -0.348 28.391 28.738 0.002 0.000 0.939 9 Q HN 0.319 nan 8.270 nan 0.000 0.413 10 L N 0.161 121.385 121.223 0.002 0.000 2.093 10 L HA -0.171 4.169 4.340 0.000 0.000 0.208 10 L C 2.450 179.321 176.870 0.002 0.000 1.085 10 L CA 1.128 55.969 54.840 0.002 0.000 0.755 10 L CB -0.335 41.725 42.059 0.002 0.000 0.904 10 L HN 0.357 nan 8.230 nan 0.000 0.435 11 E N 0.263 120.464 120.200 0.002 0.000 2.051 11 E HA -0.300 4.050 4.350 0.000 0.000 0.192 11 E C 1.976 178.577 176.600 0.001 0.000 0.991 11 E CA 1.476 57.877 56.400 0.001 0.000 0.799 11 E CB 0.145 29.846 29.700 0.002 0.000 0.748 11 E HN 0.326 nan 8.360 nan 0.000 0.449 12 E N -0.314 119.887 120.200 0.001 0.000 2.204 12 E HA -0.138 4.212 4.350 0.000 0.000 0.194 12 E C 1.630 178.230 176.600 0.000 0.000 0.989 12 E CA 1.015 57.415 56.400 0.000 0.000 0.824 12 E CB -0.030 29.670 29.700 0.000 0.000 0.756 12 E HN 0.336 nan 8.360 nan 0.000 0.477 13 A N 0.514 123.335 122.820 0.000 0.000 1.854 13 A HA -0.097 4.223 4.320 0.000 0.000 0.214 13 A C 2.111 179.695 177.584 -0.000 0.000 1.192 13 A CA 1.348 53.385 52.037 -0.000 0.000 0.611 13 A CB -0.394 18.606 19.000 -0.000 0.000 0.832 13 A HN 0.109 nan 8.150 nan 0.000 0.442 14 R N -0.161 120.339 120.500 0.000 0.000 2.261 14 R HA -0.078 4.262 4.340 0.000 0.000 0.236 14 R C 0.142 176.443 176.300 0.000 0.000 1.141 14 R CA 1.206 57.306 56.100 0.000 0.000 1.001 14 R CB -0.213 30.087 30.300 0.001 0.000 0.866 14 R HN 0.384 nan 8.270 nan 0.000 0.468 15 K N 0.433 120.834 120.400 0.000 0.000 2.778 15 K HA 0.304 4.624 4.320 0.000 0.000 0.238 15 K C -0.998 175.601 176.600 -0.000 0.000 1.233 15 K CA 0.027 56.314 56.287 -0.000 0.000 1.195 15 K CB 0.572 33.072 32.500 -0.000 0.000 1.743 15 K HN -0.011 nan 8.250 nan 0.000 0.418 16 L N -0.192 121.031 121.223 -0.001 0.000 2.506 16 L HA 0.286 4.626 4.340 0.000 0.000 0.257 16 L C -0.575 176.294 176.870 -0.001 0.000 0.964 16 L CA -0.904 53.936 54.840 -0.001 0.000 0.836 16 L CB 2.397 44.455 42.059 -0.001 0.000 1.384 16 L HN 0.193 nan 8.230 nan 0.000 0.410 17 S N 2.385 118.085 115.700 -0.001 0.000 2.549 17 S HA 0.206 4.676 4.470 0.000 0.000 0.283 17 S C -1.780 172.819 174.600 -0.001 0.000 1.320 17 S CA -0.811 57.389 58.200 -0.001 0.000 1.058 17 S CB 1.181 64.380 63.200 -0.001 0.000 0.882 17 S HN 0.379 nan 8.310 nan 0.000 0.498 18 P HA -0.129 nan 4.420 nan 0.000 0.216 18 P C 1.499 178.798 177.300 -0.001 0.000 1.153 18 P CA 0.925 64.024 63.100 -0.001 0.000 0.858 18 P CB -0.029 31.671 31.700 -0.001 0.000 0.789 19 V N -0.163 119.750 119.914 -0.001 0.000 2.332 19 V HA -0.268 3.852 4.120 0.000 0.000 0.248 19 V C 2.347 178.440 176.094 -0.002 0.000 1.055 19 V CA 1.994 64.293 62.300 -0.002 0.000 1.038 19 V CB -1.244 30.578 31.823 -0.002 0.000 0.651 19 V HN 0.155 nan 8.190 nan 0.000 0.450 20 E N -0.170 120.029 120.200 -0.002 0.000 2.106 20 E HA -0.154 4.196 4.350 0.000 0.000 0.192 20 E C 2.199 178.797 176.600 -0.003 0.000 0.984 20 E CA 1.011 57.409 56.400 -0.003 0.000 0.806 20 E CB -0.125 29.573 29.700 -0.002 0.000 0.750 20 E HN 0.528 nan 8.360 nan 0.000 0.458 21 L N 0.610 121.832 121.223 -0.002 0.000 1.961 21 L HA -0.230 4.110 4.340 0.000 0.000 0.210 21 L C 2.393 179.261 176.870 -0.002 0.000 1.072 21 L CA 1.559 56.398 54.840 -0.002 0.000 0.749 21 L CB -0.487 41.571 42.059 -0.001 0.000 0.889 21 L HN 0.174 nan 8.230 nan 0.000 0.432 22 E N 0.186 120.384 120.200 -0.002 0.000 2.065 22 E HA -0.304 4.046 4.350 0.000 0.000 0.201 22 E C 2.174 178.772 176.600 -0.003 0.000 1.016 22 E CA 1.685 58.084 56.400 -0.002 0.000 0.818 22 E CB -0.136 29.563 29.700 -0.002 0.000 0.749 22 E HN 0.406 nan 8.360 nan 0.000 0.453 23 K N 0.251 120.648 120.400 -0.003 0.000 2.103 23 K HA -0.174 4.146 4.320 0.000 0.000 0.207 23 K C 2.199 178.796 176.600 -0.005 0.000 1.048 23 K CA 0.880 57.165 56.287 -0.005 0.000 0.930 23 K CB -0.164 32.333 32.500 -0.005 0.000 0.716 23 K HN 0.056 nan 8.250 nan 0.000 0.444 24 L N 0.754 121.974 121.223 -0.005 0.000 2.072 24 L HA -0.113 4.227 4.340 0.000 0.000 0.205 24 L C 1.964 178.831 176.870 -0.006 0.000 1.079 24 L CA 1.391 56.228 54.840 -0.005 0.000 0.752 24 L CB -0.255 41.801 42.059 -0.004 0.000 0.906 24 L HN -0.127 nan 8.230 nan 0.000 0.436 25 V N -0.012 119.899 119.914 -0.004 0.000 2.261 25 V HA -0.278 3.842 4.120 0.000 0.000 0.246 25 V C 2.714 178.806 176.094 -0.005 0.000 1.047 25 V CA 2.020 64.317 62.300 -0.004 0.000 1.015 25 V CB -0.701 31.120 31.823 -0.002 0.000 0.642 25 V HN 0.493 nan 8.190 nan 0.000 0.446 26 R N -0.373 120.125 120.500 -0.005 0.000 2.204 26 R HA -0.257 4.083 4.340 0.000 0.000 0.253 26 R C 2.183 178.478 176.300 -0.009 0.000 1.172 26 R CA 2.059 58.156 56.100 -0.006 0.000 0.994 26 R CB -0.113 30.183 30.300 -0.006 0.000 0.874 26 R HN 0.669 nan 8.270 nan 0.000 0.462 27 E N -0.641 119.554 120.200 -0.009 0.000 2.060 27 E HA -0.079 4.272 4.350 0.000 0.000 0.189 27 E C 1.774 178.366 176.600 -0.013 0.000 0.974 27 E CA 0.484 56.876 56.400 -0.013 0.000 0.808 27 E CB 0.166 29.859 29.700 -0.012 0.000 0.768 27 E HN 0.097 nan 8.360 nan 0.000 0.453 28 K N 1.070 121.464 120.400 -0.010 0.000 2.280 28 K HA -0.101 4.219 4.320 0.000 0.000 0.202 28 K C 1.835 178.430 176.600 -0.008 0.000 1.047 28 K CA 0.773 57.054 56.287 -0.010 0.000 0.942 28 K CB 0.004 32.498 32.500 -0.008 0.000 0.739 28 K HN -0.012 nan 8.250 nan 0.000 0.457 29 K N 0.614 121.010 120.400 -0.005 0.000 2.007 29 K HA -0.089 4.231 4.320 0.000 0.000 0.206 29 K C 2.088 178.687 176.600 -0.002 0.000 1.047 29 K CA 0.744 57.031 56.287 -0.000 0.000 0.937 29 K CB -0.301 32.200 32.500 0.001 0.000 0.718 29 K HN 0.119 nan 8.250 nan 0.000 0.438 30 R N 1.608 122.101 120.500 -0.012 0.000 2.105 30 R HA -0.156 4.184 4.340 0.000 0.000 0.239 30 R C 1.880 178.163 176.300 -0.029 0.000 1.135 30 R CA 1.604 57.689 56.100 -0.026 0.000 0.967 30 R CB -0.055 30.226 30.300 -0.032 0.000 0.861 30 R HN 0.269 nan 8.270 nan 0.000 0.442 31 E N 0.465 120.653 120.200 -0.021 0.000 2.077 31 E HA -0.174 4.176 4.350 0.000 0.000 0.193 31 E C 2.105 178.700 176.600 -0.009 0.000 0.989 31 E CA 1.010 57.398 56.400 -0.020 0.000 0.800 31 E CB -0.063 29.626 29.700 -0.019 0.000 0.746 31 E HN 0.323 nan 8.360 nan 0.000 0.452 32 L N 0.638 121.861 121.223 -0.000 0.000 2.017 32 L HA -0.205 4.135 4.340 0.000 0.000 0.208 32 L C 2.572 179.469 176.870 0.044 0.000 1.073 32 L CA 1.268 56.116 54.840 0.014 0.000 0.745 32 L CB -0.224 41.843 42.059 0.014 0.000 0.894 32 L HN 0.338 nan 8.230 nan 0.000 0.432 33 M N -0.130 119.498 119.600 0.048 0.000 2.089 33 M HA -0.340 4.140 4.480 0.000 0.000 0.257 33 M C 1.943 178.325 176.300 0.137 0.000 1.071 33 M CA 2.181 57.547 55.300 0.110 0.000 1.096 33 M CB -0.236 32.392 32.600 0.047 0.000 1.330 33 M HN 0.261 nan 8.290 nan 0.000 0.403 34 E N 0.277 120.482 120.200 0.010 0.000 2.070 34 E HA -0.251 4.099 4.350 0.000 0.000 0.197 34 E C 1.979 178.631 176.600 0.086 0.000 1.004 34 E CA 1.974 58.370 56.400 -0.007 0.000 0.805 34 E CB -0.389 29.286 29.700 -0.042 0.000 0.744 34 E HN 0.567 nan 8.360 nan 0.000 0.451 35 L N 0.592 121.852 121.223 0.062 0.000 1.990 35 L HA -0.263 4.077 4.340 0.000 0.000 0.213 35 L C 2.638 179.563 176.870 0.092 0.000 1.072 35 L CA 1.496 56.370 54.840 0.056 0.000 0.755 35 L CB -0.448 41.624 42.059 0.022 0.000 0.889 35 L HN 0.091 nan 8.230 nan 0.000 0.432 36 R N -0.733 119.837 120.500 0.117 0.000 2.112 36 R HA -0.224 4.116 4.340 0.000 0.000 0.242 36 R C 2.303 178.670 176.300 0.112 0.000 1.137 36 R CA 1.936 58.097 56.100 0.100 0.000 0.944 36 R CB -0.909 29.457 30.300 0.110 0.000 0.857 36 R HN 0.194 nan 8.270 nan 0.000 0.435 37 F N 1.521 121.468 119.950 -0.005 0.000 2.236 37 F HA -0.215 4.312 4.527 -0.000 0.000 0.302 37 F C 2.502 178.301 175.800 -0.003 0.000 1.073 37 F CA 1.524 59.521 58.000 -0.004 0.000 1.336 37 F CB -0.135 38.863 39.000 -0.004 0.000 1.040 37 F HN 0.155 nan 8.300 nan 0.000 0.507 38 Q N -1.125 118.779 119.800 0.173 0.000 2.200 38 Q HA 0.092 4.432 4.340 0.000 0.000 0.197 38 Q C 2.529 178.561 176.000 0.052 0.000 0.953 38 Q CA 0.762 56.624 55.803 0.097 0.000 0.851 38 Q CB -0.440 28.344 28.738 0.077 0.000 0.938 38 Q HN 0.320 nan 8.270 nan 0.000 0.488 39 A N 1.602 124.448 122.820 0.044 0.000 2.032 39 A HA -0.245 4.075 4.320 0.000 0.000 0.221 39 A C 2.263 179.850 177.584 0.004 0.000 1.165 39 A CA 2.005 54.055 52.037 0.022 0.000 0.645 39 A CB -0.614 18.398 19.000 0.019 0.000 0.807 39 A HN 0.453 nan 8.150 nan 0.000 0.453 40 S N 0.766 116.459 115.700 -0.012 0.000 2.357 40 S HA -0.102 4.368 4.470 0.000 0.000 0.221 40 S C 1.685 176.269 174.600 -0.027 0.000 1.031 40 S CA 1.025 59.200 58.200 -0.042 0.000 0.982 40 S CB -0.982 62.154 63.200 -0.107 0.000 0.853 40 S HN 0.974 nan 8.310 nan 0.000 0.458 41 I N -0.733 119.830 120.570 -0.011 0.000 3.555 41 I HA 0.428 4.598 4.170 0.000 0.000 0.304 41 I C 1.553 177.674 176.117 0.007 0.000 1.246 41 I CA 0.362 61.663 61.300 0.000 0.000 1.220 41 I CB -1.219 36.793 38.000 0.019 0.000 1.001 41 I HN 0.467 nan 8.210 nan 0.000 0.513 42 G N 0.419 109.223 108.800 0.006 0.000 2.353 42 G HA2 -0.333 3.627 3.960 0.000 0.000 0.258 42 G HA3 -0.333 3.627 3.960 0.000 0.000 0.258 42 G C 0.740 175.650 174.900 0.016 0.000 1.013 42 G CA 0.710 45.815 45.100 0.009 0.000 0.622 42 G HN 0.503 nan 8.290 nan 0.000 0.535 43 Q N 0.090 119.903 119.800 0.021 0.000 2.608 43 Q HA 0.286 4.626 4.340 0.000 0.000 0.400 43 Q C 1.311 177.327 176.000 0.027 0.000 1.147 43 Q CA -0.067 55.751 55.803 0.024 0.000 0.948 43 Q CB -0.774 27.981 28.738 0.029 0.000 3.498 43 Q HN 0.521 nan 8.270 nan 0.000 0.481 44 L N 1.682 122.923 121.223 0.030 0.000 2.919 44 L HA -0.136 4.204 4.340 0.000 0.000 0.289 44 L C -0.031 176.858 176.870 0.032 0.000 1.050 44 L CA 0.963 55.821 54.840 0.030 0.000 1.071 44 L CB -1.490 40.587 42.059 0.029 0.000 1.499 44 L HN 0.475 nan 8.230 nan 0.000 0.443 45 S N 1.737 117.457 115.700 0.033 0.000 2.382 45 S HA 0.448 4.919 4.470 0.000 0.000 0.228 45 S C -0.428 174.200 174.600 0.047 0.000 0.996 45 S CA -1.034 57.187 58.200 0.034 0.000 1.094 45 S CB 1.206 64.422 63.200 0.028 0.000 1.209 45 S HN 0.345 nan 8.310 nan 0.000 0.420 46 Q N 2.689 122.528 119.800 0.065 0.000 2.470 46 Q HA 0.353 4.693 4.340 0.000 0.000 0.389 46 Q C 0.669 176.789 176.000 0.200 0.000 0.888 46 Q CA -0.413 55.467 55.803 0.128 0.000 1.106 46 Q CB -0.017 28.826 28.738 0.174 0.000 1.368 46 Q HN 0.752 nan 8.270 nan 0.000 0.403 47 N N 1.390 120.156 118.700 0.111 0.000 2.141 47 N HA -0.381 4.359 4.740 0.000 0.000 0.140 47 N C 1.389 176.956 175.510 0.095 0.000 0.202 47 N CA 2.723 55.831 53.050 0.096 0.000 1.563 47 N CB -1.416 37.129 38.487 0.096 0.000 1.157 47 N HN 0.729 nan 8.380 nan 0.000 0.472 48 H N 1.648 120.722 119.070 0.006 0.000 2.444 48 H HA -0.100 4.456 4.556 0.000 0.000 0.294 48 H C 1.371 176.704 175.328 0.008 0.000 1.125 48 H CA 2.196 58.248 56.048 0.006 0.000 1.230 48 H CB -0.599 29.166 29.762 0.005 0.000 1.361 48 H HN 0.519 nan 8.280 nan 0.000 0.508 49 K N -0.040 120.000 120.400 -0.599 0.000 2.360 49 K HA -0.030 4.290 4.320 0.000 0.000 0.201 49 K C 1.962 178.455 176.600 -0.178 0.000 1.046 49 K CA 0.772 56.785 56.287 -0.458 0.000 0.945 49 K CB 0.294 32.587 32.500 -0.345 0.000 0.750 49 K HN 0.286 nan 8.250 nan 0.000 0.464 50 I N 0.441 120.953 120.570 -0.096 0.000 2.641 50 I HA -0.141 4.029 4.170 0.000 0.000 0.232 50 I C 2.415 178.513 176.117 -0.032 0.000 1.060 50 I CA 0.818 62.093 61.300 -0.041 0.000 1.417 50 I CB -1.260 36.733 38.000 -0.012 0.000 1.227 50 I HN 0.104 nan 8.210 nan 0.000 0.434 51 R N 1.123 121.616 120.500 -0.012 0.000 2.224 51 R HA -0.306 4.034 4.340 0.000 0.000 0.251 51 R C 1.941 178.236 176.300 -0.008 0.000 1.123 51 R CA 2.833 58.934 56.100 0.001 0.000 0.944 51 R CB -0.415 29.898 30.300 0.022 0.000 0.910 51 R HN 0.335 nan 8.270 nan 0.000 0.440 52 D N 0.180 120.568 120.400 -0.021 0.000 2.127 52 D HA -0.219 4.421 4.640 0.000 0.000 0.190 52 D C 1.914 178.199 176.300 -0.025 0.000 1.000 52 D CA 1.539 55.526 54.000 -0.023 0.000 0.839 52 D CB -0.341 40.429 40.800 -0.049 0.000 0.955 52 D HN 0.288 nan 8.370 nan 0.000 0.446 53 L N 0.378 121.577 121.223 -0.040 0.000 2.012 53 L HA -0.225 4.115 4.340 0.000 0.000 0.210 53 L C 2.342 179.203 176.870 -0.014 0.000 1.073 53 L CA 1.453 56.276 54.840 -0.028 0.000 0.748 53 L CB -0.144 41.896 42.059 -0.032 0.000 0.891 53 L HN 0.050 nan 8.230 nan 0.000 0.431 54 K N -0.581 119.813 120.400 -0.011 0.000 2.015 54 K HA -0.279 4.041 4.320 0.000 0.000 0.216 54 K C 2.136 178.735 176.600 -0.002 0.000 1.052 54 K CA 1.899 58.184 56.287 -0.004 0.000 0.937 54 K CB -0.151 32.349 32.500 -0.001 0.000 0.719 54 K HN 0.110 nan 8.250 nan 0.000 0.446 55 R N 0.981 121.480 120.500 -0.001 0.000 2.103 55 R HA -0.172 4.168 4.340 0.000 0.000 0.242 55 R C 2.293 178.593 176.300 0.000 0.000 1.142 55 R CA 1.592 57.693 56.100 0.001 0.000 0.960 55 R CB -0.479 29.824 30.300 0.004 0.000 0.858 55 R HN 0.337 nan 8.270 nan 0.000 0.439 56 Q N 0.288 120.087 119.800 -0.003 0.000 1.985 56 Q HA -0.212 4.128 4.340 0.000 0.000 0.207 56 Q C 2.018 178.016 176.000 -0.002 0.000 0.996 56 Q CA 2.239 58.040 55.803 -0.003 0.000 0.851 56 Q CB -0.254 28.480 28.738 -0.007 0.000 0.921 56 Q HN 0.352 nan 8.270 nan 0.000 0.418 57 I N 0.745 121.313 120.570 -0.003 0.000 2.181 57 I HA -0.394 3.776 4.170 0.000 0.000 0.247 57 I C 2.466 178.583 176.117 -0.000 0.000 1.081 57 I CA 1.277 62.576 61.300 -0.002 0.000 1.340 57 I CB -0.607 37.393 38.000 -0.001 0.000 1.036 57 I HN 0.359 nan 8.210 nan 0.000 0.417 58 A N 0.715 123.536 122.820 0.000 0.000 1.865 58 A HA -0.249 4.071 4.320 0.000 0.000 0.217 58 A C 2.404 179.989 177.584 0.001 0.000 1.191 58 A CA 1.838 53.876 52.037 0.001 0.000 0.623 58 A CB -0.713 18.288 19.000 0.002 0.000 0.826 58 A HN 0.315 nan 8.150 nan 0.000 0.444 59 R N -0.648 119.853 120.500 0.001 0.000 2.113 59 R HA -0.179 4.161 4.340 0.000 0.000 0.244 59 R C 2.170 178.471 176.300 0.001 0.000 1.142 59 R CA 1.804 57.904 56.100 0.001 0.000 0.953 59 R CB -0.689 29.612 30.300 0.001 0.000 0.860 59 R HN 0.560 nan 8.270 nan 0.000 0.438 60 L N 0.166 121.389 121.223 -0.000 0.000 1.955 60 L HA -0.261 4.079 4.340 0.000 0.000 0.213 60 L C 2.359 179.229 176.870 -0.000 0.000 1.072 60 L CA 1.129 55.969 54.840 -0.000 0.000 0.755 60 L CB -0.654 41.404 42.059 -0.001 0.000 0.888 60 L HN 0.203 nan 8.230 nan 0.000 0.432 61 L N -0.221 121.002 121.223 0.000 0.000 2.089 61 L HA -0.249 4.091 4.340 0.000 0.000 0.213 61 L C 2.651 179.521 176.870 0.001 0.000 1.079 61 L CA 1.962 56.802 54.840 0.001 0.000 0.758 61 L CB -1.736 40.324 42.059 0.001 0.000 0.891 61 L HN 0.308 nan 8.230 nan 0.000 0.433 62 T N -0.916 113.639 114.554 0.001 0.000 2.674 62 T HA -0.160 4.190 4.350 0.000 0.000 0.265 62 T C 2.107 176.808 174.700 0.001 0.000 1.039 62 T CA 1.564 63.664 62.100 0.001 0.000 1.150 62 T CB -0.261 68.608 68.868 0.001 0.000 0.864 62 T HN 0.096 nan 8.240 nan 0.000 0.427 63 V N 1.711 121.626 119.914 0.001 0.000 2.287 63 V HA -0.153 3.967 4.120 0.000 0.000 0.248 63 V C 2.473 178.567 176.094 0.000 0.000 1.053 63 V CA 1.474 63.774 62.300 0.001 0.000 1.027 63 V CB -0.686 31.137 31.823 0.000 0.000 0.646 63 V HN 0.446 nan 8.190 nan 0.000 0.447 64 L N -0.028 121.195 121.223 0.000 0.000 2.051 64 L HA -0.317 4.023 4.340 0.000 0.000 0.214 64 L C 2.304 179.174 176.870 0.000 0.000 1.076 64 L CA 2.474 57.314 54.840 0.000 0.000 0.758 64 L CB -0.485 41.574 42.059 -0.000 0.000 0.890 64 L HN 0.453 nan 8.230 nan 0.000 0.433 65 N N -0.313 118.387 118.700 0.001 0.000 2.188 65 N HA -0.192 4.548 4.740 0.000 0.000 0.184 65 N C 1.601 177.112 175.510 0.001 0.000 1.018 65 N CA 1.198 54.249 53.050 0.001 0.000 0.858 65 N CB 0.046 38.534 38.487 0.001 0.000 0.989 65 N HN 0.379 nan 8.380 nan 0.000 0.426 66 E N 0.248 120.448 120.200 0.001 0.000 2.097 66 E HA -0.208 4.142 4.350 0.000 0.000 0.196 66 E C 1.540 178.140 176.600 0.000 0.000 1.000 66 E CA 0.888 57.289 56.400 0.001 0.000 0.804 66 E CB 0.070 29.771 29.700 0.001 0.000 0.740 66 E HN 0.262 nan 8.360 nan 0.000 0.454 67 K N 0.792 121.192 120.400 0.000 0.000 1.973 67 K HA -0.089 4.231 4.320 0.000 0.000 0.212 67 K C 1.689 178.289 176.600 0.000 0.000 1.047 67 K CA 1.069 57.356 56.287 0.000 0.000 0.937 67 K CB -0.312 32.188 32.500 0.000 0.000 0.721 67 K HN 0.094 nan 8.250 nan 0.000 0.440 68 R N 1.393 121.893 120.500 0.000 0.000 2.386 68 R HA 0.018 4.358 4.340 0.000 0.000 0.216 68 R C 1.555 177.855 176.300 0.000 0.000 1.119 68 R CA 0.250 56.350 56.100 0.000 0.000 1.158 68 R CB -0.610 29.690 30.300 0.000 0.000 1.057 68 R HN 0.192 nan 8.270 nan 0.000 0.489 69 R N 1.122 121.622 120.500 0.000 0.000 2.246 69 R HA -0.021 4.319 4.340 0.000 0.000 0.199 69 R C 1.177 177.477 176.300 0.000 0.000 0.984 69 R CA 0.999 57.099 56.100 0.000 0.000 1.015 69 R CB 0.439 30.739 30.300 0.001 0.000 0.930 69 R HN 0.336 nan 8.270 nan 0.000 0.475 70 Q N -3.087 116.713 119.800 0.000 0.000 1.370 70 Q HA -0.025 4.315 4.340 0.000 0.000 0.143 70 Q C -0.524 175.476 176.000 0.000 0.000 0.648 70 Q CA 0.024 55.827 55.803 0.000 0.000 0.641 70 Q CB -0.596 28.142 28.738 0.000 0.000 1.126 70 Q HN 0.235 nan 8.270 nan 0.000 0.340 71 N N 1.508 120.208 118.700 0.000 0.000 2.441 71 N HA 0.415 5.155 4.740 0.000 0.000 0.225 71 N C 0.068 175.578 175.510 0.000 0.000 1.208 71 N CA 0.440 53.490 53.050 0.000 0.000 0.847 71 N CB 0.518 39.005 38.487 0.000 0.000 1.121 71 N HN 0.399 nan 8.380 nan 0.000 0.479 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000