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 2wrj_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 0.000 176.611 176.600 0.018 0.000 0.000 2 K CA 0.000 56.301 56.287 0.024 0.000 0.000 2 K CB 0.000 32.519 32.500 0.032 0.000 0.000 3 L N 1.774 123.005 121.223 0.014 0.000 2.043 3 L HA -0.215 4.125 4.340 0.000 0.000 0.212 3 L C 1.996 178.871 176.870 0.009 0.000 1.075 3 L CA 2.431 57.278 54.840 0.011 0.000 0.752 3 L CB -0.347 41.717 42.059 0.009 0.000 0.891 3 L HN 0.539 nan 8.230 nan 0.000 0.432 4 S N -1.050 114.655 115.700 0.009 0.000 2.357 4 S HA -0.207 4.264 4.470 0.000 0.000 0.221 4 S C 1.629 176.234 174.600 0.008 0.000 1.031 4 S CA 1.012 59.217 58.200 0.008 0.000 0.982 4 S CB -0.491 62.713 63.200 0.007 0.000 0.853 4 S HN 0.490 nan 8.310 nan 0.000 0.458 5 E N 1.030 121.236 120.200 0.010 0.000 2.136 5 E HA -0.177 4.173 4.350 0.000 0.000 0.202 5 E C 2.172 178.778 176.600 0.009 0.000 1.019 5 E CA 1.727 58.133 56.400 0.010 0.000 0.819 5 E CB -0.752 28.957 29.700 0.014 0.000 0.739 5 E HN 0.480 nan 8.360 nan 0.000 0.458 6 V N 1.145 121.065 119.914 0.009 0.000 2.233 6 V HA -0.283 3.837 4.120 0.000 0.000 0.247 6 V C 2.256 178.353 176.094 0.006 0.000 1.050 6 V CA 2.089 64.394 62.300 0.008 0.000 1.010 6 V CB -0.579 31.249 31.823 0.009 0.000 0.637 6 V HN 0.217 nan 8.190 nan 0.000 0.444 7 R N -0.220 120.283 120.500 0.006 0.000 2.159 7 R HA -0.196 4.144 4.340 0.000 0.000 0.237 7 R C 2.363 178.665 176.300 0.004 0.000 1.131 7 R CA 1.419 57.522 56.100 0.005 0.000 0.982 7 R CB -0.309 29.993 30.300 0.004 0.000 0.868 7 R HN 0.508 nan 8.270 nan 0.000 0.453 8 K N 0.986 121.388 120.400 0.004 0.000 1.980 8 K HA -0.158 4.162 4.320 0.000 0.000 0.208 8 K C 2.106 178.708 176.600 0.003 0.000 1.043 8 K CA 1.354 57.643 56.287 0.004 0.000 0.938 8 K CB 0.050 32.553 32.500 0.004 0.000 0.724 8 K HN 0.133 nan 8.250 nan 0.000 0.438 9 Q N 0.626 120.428 119.800 0.003 0.000 2.082 9 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 9 Q C 2.222 178.224 176.000 0.002 0.000 1.002 9 Q CA 2.066 57.870 55.803 0.003 0.000 0.868 9 Q CB -0.317 28.422 28.738 0.003 0.000 0.931 9 Q HN 0.314 nan 8.270 nan 0.000 0.414 10 L N 0.463 121.688 121.223 0.003 0.000 1.932 10 L HA -0.255 4.085 4.340 0.000 0.000 0.217 10 L C 2.412 179.283 176.870 0.002 0.000 1.077 10 L CA 1.562 56.403 54.840 0.003 0.000 0.765 10 L CB -0.596 41.465 42.059 0.003 0.000 0.888 10 L HN 0.298 nan 8.230 nan 0.000 0.433 11 E N -0.172 120.030 120.200 0.002 0.000 2.086 11 E HA -0.303 4.048 4.350 0.000 0.000 0.205 11 E C 2.080 178.681 176.600 0.002 0.000 1.027 11 E CA 1.822 58.223 56.400 0.002 0.000 0.830 11 E CB -0.196 29.505 29.700 0.002 0.000 0.751 11 E HN 0.480 nan 8.360 nan 0.000 0.456 12 E N -0.133 120.067 120.200 0.002 0.000 2.160 12 E HA -0.199 4.151 4.350 0.000 0.000 0.195 12 E C 1.961 178.561 176.600 0.001 0.000 0.991 12 E CA 0.909 57.310 56.400 0.001 0.000 0.810 12 E CB -0.054 29.646 29.700 0.001 0.000 0.742 12 E HN 0.245 nan 8.360 nan 0.000 0.466 13 A N 1.356 124.177 122.820 0.001 0.000 1.878 13 A HA -0.069 4.251 4.320 0.000 0.000 0.213 13 A C 1.926 179.511 177.584 0.001 0.000 1.192 13 A CA 0.401 52.438 52.037 0.001 0.000 0.619 13 A CB -0.148 18.852 19.000 0.001 0.000 0.837 13 A HN 0.022 nan 8.150 nan 0.000 0.446 14 R N 0.596 121.096 120.500 0.001 0.000 2.332 14 R HA -0.146 4.194 4.340 0.000 0.000 0.239 14 R C 0.267 176.567 176.300 0.001 0.000 1.160 14 R CA 1.526 57.627 56.100 0.001 0.000 1.020 14 R CB -0.568 29.733 30.300 0.001 0.000 0.859 14 R HN 0.796 nan 8.270 nan 0.000 0.478 15 K N -0.203 120.197 120.400 0.001 0.000 3.205 15 K HA 0.261 4.581 4.320 0.000 0.000 0.202 15 K C 0.459 177.059 176.600 0.000 0.000 1.160 15 K CA -0.142 56.146 56.287 0.001 0.000 0.995 15 K CB 0.346 32.847 32.500 0.001 0.000 1.041 15 K HN -0.003 nan 8.250 nan 0.000 0.507 16 L N 0.581 121.804 121.223 0.000 0.000 3.217 16 L HA 0.136 4.476 4.340 0.000 0.000 0.288 16 L C -0.402 176.467 176.870 -0.000 0.000 1.202 16 L CA -0.367 54.473 54.840 -0.000 0.000 1.027 16 L CB 0.443 42.502 42.059 -0.000 0.000 1.427 16 L HN 0.659 nan 8.230 nan 0.000 0.600 17 S N -0.535 115.165 115.700 0.000 0.000 3.547 17 S HA -0.120 4.350 4.470 0.000 0.000 0.832 17 S C -1.807 172.793 174.600 -0.000 0.000 1.254 17 S CA -0.167 58.033 58.200 -0.000 0.000 0.991 17 S CB -1.495 61.705 63.200 -0.000 0.000 0.544 17 S HN 0.164 nan 8.310 nan 0.000 0.369 18 P HA -0.148 nan 4.420 nan 0.000 0.203 18 P C 1.803 179.103 177.300 -0.000 0.000 0.968 18 P CA 1.725 64.825 63.100 0.000 0.000 0.904 18 P CB -0.659 31.041 31.700 0.000 0.000 0.646 19 V N 0.717 120.630 119.914 -0.000 0.000 2.310 19 V HA -0.364 3.756 4.120 0.000 0.000 0.254 19 V C 2.693 178.787 176.094 -0.001 0.000 1.078 19 V CA 3.115 65.415 62.300 -0.001 0.000 1.104 19 V CB -2.149 29.673 31.823 -0.001 0.000 0.786 19 V HN 0.355 nan 8.190 nan 0.000 0.469 20 E N 0.526 120.726 120.200 -0.001 0.000 2.020 20 E HA -0.275 4.075 4.350 0.000 0.000 0.229 20 E C 1.874 178.473 176.600 -0.001 0.000 1.022 20 E CA 2.554 58.954 56.400 -0.001 0.000 0.903 20 E CB -1.004 28.695 29.700 -0.001 0.000 0.812 20 E HN 0.443 nan 8.360 nan 0.000 0.529 21 L N 0.148 121.371 121.223 -0.001 0.000 2.173 21 L HA -0.432 3.908 4.340 0.000 0.000 0.239 21 L C 2.669 179.538 176.870 -0.000 0.000 1.123 21 L CA 2.534 57.373 54.840 -0.000 0.000 0.847 21 L CB -0.874 41.185 42.059 0.000 0.000 0.940 21 L HN 0.444 nan 8.230 nan 0.000 0.450 22 E N -0.210 119.990 120.200 -0.000 0.000 2.026 22 E HA -0.285 4.065 4.350 0.000 0.000 0.206 22 E C 2.005 178.605 176.600 -0.001 0.000 1.028 22 E CA 1.761 58.161 56.400 -0.000 0.000 0.845 22 E CB -0.279 29.422 29.700 0.000 0.000 0.772 22 E HN 0.490 nan 8.360 nan 0.000 0.462 23 K N 0.643 121.042 120.400 -0.001 0.000 2.242 23 K HA -0.207 4.113 4.320 0.000 0.000 0.206 23 K C 2.247 178.845 176.600 -0.003 0.000 1.045 23 K CA 0.945 57.230 56.287 -0.002 0.000 0.930 23 K CB -0.309 32.190 32.500 -0.003 0.000 0.726 23 K HN 0.251 nan 8.250 nan 0.000 0.462 24 L N 0.665 121.887 121.223 -0.002 0.000 2.022 24 L HA -0.147 4.193 4.340 0.000 0.000 0.204 24 L C 2.221 179.090 176.870 -0.002 0.000 1.076 24 L CA 0.931 55.770 54.840 -0.003 0.000 0.749 24 L CB -0.243 41.814 42.059 -0.002 0.000 0.903 24 L HN -0.121 nan 8.230 nan 0.000 0.439 25 V N 0.437 120.350 119.914 -0.001 0.000 2.380 25 V HA -0.309 3.811 4.120 0.000 0.000 0.251 25 V C 2.357 178.451 176.094 0.000 0.000 1.063 25 V CA 1.853 64.153 62.300 -0.000 0.000 1.055 25 V CB -1.062 30.762 31.823 0.001 0.000 0.657 25 V HN 0.464 nan 8.190 nan 0.000 0.455 26 R N -0.233 120.267 120.500 -0.000 0.000 2.425 26 R HA -0.114 4.226 4.340 0.000 0.000 0.206 26 R C 1.558 177.856 176.300 -0.003 0.000 1.117 26 R CA 0.826 56.925 56.100 -0.001 0.000 1.098 26 R CB -0.157 30.142 30.300 -0.001 0.000 0.843 26 R HN 0.699 nan 8.270 nan 0.000 0.480 27 E N -1.145 119.053 120.200 -0.004 0.000 2.571 27 E HA 0.058 4.408 4.350 0.000 0.000 0.204 27 E C 1.286 177.883 176.600 -0.005 0.000 0.851 27 E CA -0.427 55.969 56.400 -0.007 0.000 1.358 27 E CB 0.327 30.022 29.700 -0.008 0.000 1.327 27 E HN -0.050 nan 8.360 nan 0.000 0.665 28 K N 1.623 122.021 120.400 -0.003 0.000 2.113 28 K HA -0.139 4.181 4.320 0.000 0.000 0.208 28 K C 1.828 178.429 176.600 0.001 0.000 1.047 28 K CA 1.093 57.378 56.287 -0.003 0.000 0.928 28 K CB -0.068 32.431 32.500 -0.002 0.000 0.716 28 K HN -0.000 nan 8.250 nan 0.000 0.446 29 K N 0.655 121.058 120.400 0.004 0.000 1.965 29 K HA -0.166 4.155 4.320 0.000 0.000 0.214 29 K C 2.112 178.720 176.600 0.014 0.000 1.046 29 K CA 1.482 57.776 56.287 0.012 0.000 0.944 29 K CB -0.654 31.853 32.500 0.013 0.000 0.726 29 K HN 0.257 nan 8.250 nan 0.000 0.441 30 R N 1.542 122.045 120.500 0.004 0.000 2.178 30 R HA -0.222 4.118 4.340 0.000 0.000 0.257 30 R C 1.893 178.187 176.300 -0.010 0.000 1.163 30 R CA 2.131 58.226 56.100 -0.008 0.000 0.981 30 R CB -0.345 29.944 30.300 -0.019 0.000 0.878 30 R HN 0.300 nan 8.270 nan 0.000 0.454 31 E N 0.619 120.815 120.200 -0.006 0.000 2.006 31 E HA -0.175 4.175 4.350 0.000 0.000 0.192 31 E C 2.171 178.779 176.600 0.012 0.000 0.993 31 E CA 1.476 57.872 56.400 -0.006 0.000 0.808 31 E CB -0.235 29.460 29.700 -0.009 0.000 0.764 31 E HN 0.390 nan 8.360 nan 0.000 0.449 32 L N 0.937 122.171 121.223 0.018 0.000 1.991 32 L HA -0.310 4.030 4.340 0.000 0.000 0.221 32 L C 2.818 179.735 176.870 0.077 0.000 1.079 32 L CA 1.643 56.503 54.840 0.033 0.000 0.778 32 L CB -0.327 41.748 42.059 0.026 0.000 0.893 32 L HN 0.355 nan 8.230 nan 0.000 0.437 33 M N -0.623 119.037 119.600 0.099 0.000 2.088 33 M HA -0.330 4.150 4.480 0.000 0.000 0.256 33 M C 2.105 178.596 176.300 0.318 0.000 1.071 33 M CA 2.480 57.909 55.300 0.214 0.000 1.097 33 M CB -0.285 32.425 32.600 0.184 0.000 1.315 33 M HN 0.215 nan 8.290 nan 0.000 0.406 34 E N 0.506 120.764 120.200 0.096 0.000 2.110 34 E HA -0.187 4.163 4.350 0.000 0.000 0.193 34 E C 1.907 178.571 176.600 0.107 0.000 0.988 34 E CA 1.396 57.799 56.400 0.005 0.000 0.804 34 E CB -0.548 29.110 29.700 -0.070 0.000 0.745 34 E HN 0.660 nan 8.360 nan 0.000 0.458 35 L N 0.650 121.924 121.223 0.085 0.000 1.976 35 L HA -0.218 4.122 4.340 0.000 0.000 0.209 35 L C 2.635 179.560 176.870 0.091 0.000 1.071 35 L CA 2.149 57.027 54.840 0.063 0.000 0.746 35 L CB -0.398 41.677 42.059 0.026 0.000 0.890 35 L HN 0.189 nan 8.230 nan 0.000 0.432 36 R N -1.225 119.336 120.500 0.102 0.000 2.096 36 R HA -0.223 4.117 4.340 0.000 0.000 0.235 36 R C 2.181 178.531 176.300 0.083 0.000 1.127 36 R CA 1.657 57.796 56.100 0.066 0.000 0.968 36 R CB -1.290 29.027 30.300 0.029 0.000 0.861 36 R HN 0.187 nan 8.270 nan 0.000 0.440 37 F N 2.739 122.685 119.950 -0.007 0.000 2.063 37 F HA -0.322 4.205 4.527 0.000 0.000 0.297 37 F C 2.815 178.613 175.800 -0.004 0.000 1.099 37 F CA 2.709 60.706 58.000 -0.005 0.000 1.220 37 F CB -0.371 38.626 39.000 -0.005 0.000 0.972 37 F HN 0.251 nan 8.300 nan 0.000 0.487 38 Q N -0.728 119.193 119.800 0.202 0.000 2.269 38 Q HA 0.126 4.466 4.340 0.000 0.000 0.201 38 Q C 1.955 177.989 176.000 0.057 0.000 0.946 38 Q CA 0.830 56.698 55.803 0.108 0.000 0.877 38 Q CB -0.644 28.147 28.738 0.087 0.000 0.963 38 Q HN 0.276 nan 8.270 nan 0.000 0.472 39 A N 1.583 124.433 122.820 0.050 0.000 2.272 39 A HA -0.122 4.198 4.320 0.000 0.000 0.213 39 A C 1.953 179.542 177.584 0.009 0.000 1.183 39 A CA 1.389 53.442 52.037 0.026 0.000 0.719 39 A CB -0.408 18.604 19.000 0.021 0.000 0.771 39 A HN 0.538 nan 8.150 nan 0.000 0.484 40 S N -1.121 114.579 115.700 0.001 0.000 2.733 40 S HA 0.170 4.640 4.470 0.000 0.000 0.247 40 S C 0.850 175.443 174.600 -0.012 0.000 1.043 40 S CA 0.227 58.416 58.200 -0.019 0.000 1.066 40 S CB -0.711 62.454 63.200 -0.057 0.000 1.045 40 S HN 0.791 nan 8.310 nan 0.000 0.586 41 I N -0.536 120.040 120.570 0.009 0.000 3.780 41 I HA 0.622 4.793 4.170 0.000 0.000 0.312 41 I C 1.276 177.402 176.117 0.014 0.000 1.377 41 I CA 0.044 61.353 61.300 0.016 0.000 1.224 41 I CB -1.022 37.002 38.000 0.039 0.000 1.110 41 I HN 0.350 nan 8.210 nan 0.000 0.418 42 G N 2.141 110.946 108.800 0.008 0.000 3.879 42 G HA2 -0.363 3.597 3.960 0.000 0.000 0.318 42 G HA3 -0.363 3.597 3.960 0.000 0.000 0.318 42 G C 0.322 175.230 174.900 0.013 0.000 1.344 42 G CA 0.610 45.715 45.100 0.009 0.000 1.024 42 G HN 0.611 nan 8.290 nan 0.000 0.681 43 Q N 0.661 120.470 119.800 0.015 0.000 2.870 43 Q HA 0.574 4.914 4.340 0.000 0.000 0.189 43 Q C 0.762 176.775 176.000 0.022 0.000 1.161 43 Q CA 0.129 55.943 55.803 0.018 0.000 1.248 43 Q CB -0.000 28.748 28.738 0.016 0.000 1.302 43 Q HN 1.144 nan 8.270 nan 0.000 0.693 44 L N 0.405 121.642 121.223 0.023 0.000 3.798 44 L HA -0.251 4.089 4.340 0.000 0.000 0.582 44 L C -0.956 175.931 176.870 0.028 0.000 1.096 44 L CA 0.156 55.011 54.840 0.026 0.000 0.892 44 L CB -2.388 39.688 42.059 0.028 0.000 1.181 44 L HN 0.690 nan 8.230 nan 0.000 0.772 45 S N 0.514 116.231 115.700 0.029 0.000 2.579 45 S HA 0.670 5.140 4.470 0.000 0.000 0.290 45 S C -1.089 173.536 174.600 0.041 0.000 1.123 45 S CA -1.138 57.081 58.200 0.030 0.000 0.894 45 S CB 2.446 65.662 63.200 0.027 0.000 1.095 45 S HN 0.314 nan 8.310 nan 0.000 0.450 46 Q N 2.112 121.940 119.800 0.047 0.000 2.350 46 Q HA 0.450 4.790 4.340 0.000 0.000 0.255 46 Q C 0.289 176.366 176.000 0.128 0.000 0.951 46 Q CA -0.419 55.441 55.803 0.096 0.000 0.751 46 Q CB 1.481 30.301 28.738 0.138 0.000 1.296 46 Q HN 0.805 nan 8.270 nan 0.000 0.453 47 N N 2.373 121.159 118.700 0.144 0.000 0.899 47 N HA -0.332 4.408 4.740 0.000 0.000 0.161 47 N C 1.415 177.027 175.510 0.171 0.000 0.294 47 N CA 2.189 55.332 53.050 0.155 0.000 0.866 47 N CB -0.586 37.991 38.487 0.149 0.000 1.765 47 N HN 0.883 nan 8.380 nan 0.000 0.583 48 H N 0.567 119.641 119.070 0.006 0.000 2.200 48 H HA -0.315 4.241 4.556 0.000 0.000 0.244 48 H C 1.411 176.743 175.328 0.007 0.000 1.176 48 H CA 2.428 58.480 56.048 0.006 0.000 1.304 48 H CB -1.046 28.719 29.762 0.005 0.000 1.592 48 H HN 0.370 nan 8.280 nan 0.000 0.603 49 K N 0.907 120.858 120.400 -0.749 0.000 2.206 49 K HA -0.180 4.140 4.320 0.000 0.000 0.211 49 K C 2.660 179.150 176.600 -0.183 0.000 1.047 49 K CA 1.980 57.973 56.287 -0.489 0.000 0.933 49 K CB -0.391 31.875 32.500 -0.391 0.000 0.721 49 K HN 0.558 nan 8.250 nan 0.000 0.471 50 I N 0.614 121.122 120.570 -0.103 0.000 2.270 50 I HA -0.167 4.003 4.170 0.000 0.000 0.239 50 I C 1.771 177.876 176.117 -0.021 0.000 1.080 50 I CA 0.503 61.777 61.300 -0.043 0.000 1.383 50 I CB -0.290 37.698 38.000 -0.019 0.000 1.097 50 I HN 0.134 nan 8.210 nan 0.000 0.420 51 R N 0.988 121.486 120.500 -0.002 0.000 2.845 51 R HA -0.006 4.334 4.340 0.000 0.000 0.220 51 R C 0.137 176.443 176.300 0.010 0.000 1.528 51 R CA 0.518 56.623 56.100 0.010 0.000 1.374 51 R CB -0.378 29.936 30.300 0.023 0.000 1.104 51 R HN 0.391 nan 8.270 nan 0.000 0.510 52 D N -0.108 120.289 120.400 -0.006 0.000 3.018 52 D HA 0.011 4.651 4.640 0.000 0.000 0.198 52 D C 1.539 177.832 176.300 -0.013 0.000 1.474 52 D CA -0.161 53.835 54.000 -0.006 0.000 1.429 52 D CB -0.152 40.637 40.800 -0.019 0.000 1.289 52 D HN 0.197 nan 8.370 nan 0.000 0.310 53 L N 1.597 122.804 121.223 -0.026 0.000 2.081 53 L HA -0.178 4.162 4.340 0.000 0.000 0.212 53 L C 2.153 179.018 176.870 -0.010 0.000 1.080 53 L CA 1.431 56.259 54.840 -0.020 0.000 0.754 53 L CB -0.030 42.013 42.059 -0.027 0.000 0.893 53 L HN -0.001 nan 8.230 nan 0.000 0.433 54 K N -0.466 119.929 120.400 -0.007 0.000 2.002 54 K HA -0.182 4.138 4.320 0.000 0.000 0.209 54 K C 2.060 178.661 176.600 0.000 0.000 1.048 54 K CA 1.396 57.682 56.287 -0.002 0.000 0.930 54 K CB -0.201 32.299 32.500 0.000 0.000 0.714 54 K HN 0.322 nan 8.250 nan 0.000 0.438 55 R N 1.033 121.533 120.500 0.001 0.000 2.261 55 R HA -0.167 4.174 4.340 0.000 0.000 0.236 55 R C 2.171 178.472 176.300 0.002 0.000 1.141 55 R CA 1.231 57.333 56.100 0.003 0.000 1.001 55 R CB -0.076 30.227 30.300 0.005 0.000 0.866 55 R HN 0.415 nan 8.270 nan 0.000 0.468 56 Q N -0.163 119.637 119.800 0.000 0.000 2.204 56 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 56 Q C 2.054 178.054 176.000 0.001 0.000 0.946 56 Q CA 0.522 56.325 55.803 0.000 0.000 0.859 56 Q CB 0.185 28.922 28.738 -0.002 0.000 0.946 56 Q HN 0.280 nan 8.270 nan 0.000 0.474 57 I N 1.520 122.091 120.570 0.000 0.000 2.335 57 I HA -0.260 3.910 4.170 0.000 0.000 0.251 57 I C 2.330 178.448 176.117 0.002 0.000 1.129 57 I CA 1.175 62.476 61.300 0.001 0.000 1.402 57 I CB -1.405 36.596 38.000 0.002 0.000 1.069 57 I HN 0.101 nan 8.210 nan 0.000 0.424 58 A N 2.542 125.364 122.820 0.002 0.000 1.827 58 A HA -0.221 4.099 4.320 0.000 0.000 0.215 58 A C 2.487 180.072 177.584 0.002 0.000 1.212 58 A CA 2.043 54.081 52.037 0.002 0.000 0.624 58 A CB -0.827 18.175 19.000 0.003 0.000 0.853 58 A HN 0.379 nan 8.150 nan 0.000 0.450 59 R N -0.022 120.480 120.500 0.002 0.000 2.143 59 R HA -0.217 4.123 4.340 0.000 0.000 0.239 59 R C 2.082 178.383 176.300 0.002 0.000 1.126 59 R CA 1.915 58.016 56.100 0.002 0.000 0.927 59 R CB -1.501 28.800 30.300 0.003 0.000 0.860 59 R HN 0.497 nan 8.270 nan 0.000 0.433 60 L N 0.868 122.091 121.223 0.002 0.000 2.103 60 L HA -0.224 4.116 4.340 0.000 0.000 0.215 60 L C 2.691 179.562 176.870 0.001 0.000 1.080 60 L CA 1.404 56.244 54.840 0.001 0.000 0.764 60 L CB -0.477 41.582 42.059 0.001 0.000 0.890 60 L HN 0.220 nan 8.230 nan 0.000 0.435 61 L N -1.753 119.471 121.223 0.002 0.000 2.202 61 L HA -0.086 4.254 4.340 0.000 0.000 0.205 61 L C 2.546 179.417 176.870 0.002 0.000 1.083 61 L CA 0.837 55.678 54.840 0.002 0.000 0.790 61 L CB -0.512 41.548 42.059 0.002 0.000 0.942 61 L HN 0.149 nan 8.230 nan 0.000 0.452 62 T N -0.245 114.310 114.554 0.002 0.000 2.720 62 T HA -0.162 4.188 4.350 0.000 0.000 0.268 62 T C 1.954 176.655 174.700 0.002 0.000 1.037 62 T CA 1.383 63.484 62.100 0.002 0.000 1.144 62 T CB -0.099 68.771 68.868 0.002 0.000 0.864 62 T HN 0.042 nan 8.240 nan 0.000 0.444 63 V N 2.400 122.315 119.914 0.002 0.000 2.283 63 V HA -0.073 4.047 4.120 0.000 0.000 0.243 63 V C 2.484 178.579 176.094 0.001 0.000 1.039 63 V CA 1.117 63.418 62.300 0.001 0.000 1.016 63 V CB -0.838 30.986 31.823 0.001 0.000 0.650 63 V HN 0.427 nan 8.190 nan 0.000 0.449 64 L N 0.925 122.149 121.223 0.001 0.000 2.123 64 L HA -0.313 4.027 4.340 0.000 0.000 0.217 64 L C 1.902 178.772 176.870 0.001 0.000 1.081 64 L CA 2.720 57.561 54.840 0.001 0.000 0.772 64 L CB -1.167 40.893 42.059 0.001 0.000 0.890 64 L HN 0.451 nan 8.230 nan 0.000 0.437 65 N N -0.054 118.647 118.700 0.001 0.000 2.305 65 N HA -0.144 4.596 4.740 0.000 0.000 0.179 65 N C 1.701 177.212 175.510 0.001 0.000 1.019 65 N CA 1.294 54.345 53.050 0.001 0.000 0.869 65 N CB -0.057 38.431 38.487 0.001 0.000 1.000 65 N HN 0.596 nan 8.380 nan 0.000 0.431 66 E N 0.839 121.040 120.200 0.001 0.000 2.204 66 E HA -0.145 4.205 4.350 0.000 0.000 0.195 66 E C 1.214 177.815 176.600 0.001 0.000 0.990 66 E CA 0.870 57.271 56.400 0.001 0.000 0.821 66 E CB 0.042 29.743 29.700 0.001 0.000 0.750 66 E HN 0.162 nan 8.360 nan 0.000 0.477 67 K N 1.179 121.580 120.400 0.001 0.000 1.991 67 K HA -0.036 4.284 4.320 0.000 0.000 0.207 67 K C 2.183 178.783 176.600 0.001 0.000 1.045 67 K CA 0.858 57.146 56.287 0.001 0.000 0.937 67 K CB -0.434 32.066 32.500 0.001 0.000 0.720 67 K HN 0.070 nan 8.250 nan 0.000 0.438 68 R N 1.424 121.925 120.500 0.001 0.000 2.350 68 R HA -0.201 4.139 4.340 0.000 0.000 0.246 68 R C 2.263 178.564 176.300 0.001 0.000 1.182 68 R CA 1.543 57.643 56.100 0.001 0.000 1.030 68 R CB 0.037 30.337 30.300 0.001 0.000 0.861 68 R HN 0.275 nan 8.270 nan 0.000 0.483 69 R N -0.643 119.857 120.500 0.001 0.000 2.015 69 R HA 0.111 4.451 4.340 0.000 0.000 0.212 69 R C -0.118 176.183 176.300 0.001 0.000 1.304 69 R CA -0.143 55.958 56.100 0.001 0.000 1.040 69 R CB -0.084 30.217 30.300 0.001 0.000 0.915 69 R HN 0.007 nan 8.270 nan 0.000 0.465 70 Q N 0.927 120.727 119.800 0.001 0.000 2.867 70 Q HA -0.097 4.243 4.340 0.000 0.000 0.141 70 Q C -0.824 175.176 176.000 0.001 0.000 1.519 70 Q CA 0.496 56.299 55.803 0.001 0.000 0.471 70 Q CB -0.435 28.303 28.738 0.001 0.000 0.652 70 Q HN 0.623 nan 8.270 nan 0.000 0.319 71 N N -0.488 118.212 118.700 0.001 0.000 2.211 71 N HA 0.346 5.086 4.740 0.000 0.000 0.216 71 N C -0.266 175.244 175.510 0.001 0.000 1.240 71 N CA 0.956 54.007 53.050 0.001 0.000 0.895 71 N CB 1.330 39.817 38.487 0.001 0.000 1.102 71 N HN 0.543 nan 8.380 nan 0.000 0.498 72 A N 0.000 122.820 122.820 0.001 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 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000