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 3ccv_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.571 174.700 -0.214 0.000 1.109 1 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 1 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 2 V N 1.853 121.734 119.914 -0.055 0.000 2.311 2 V HA -0.033 4.087 4.120 0.000 0.000 0.256 2 V C 1.465 177.592 176.094 0.055 0.000 1.077 2 V CA 2.253 64.568 62.300 0.024 0.000 1.067 2 V CB -0.757 31.074 31.823 0.014 0.000 0.659 2 V HN 0.581 nan 8.190 nan 0.000 0.451 3 L N -0.098 121.106 121.223 -0.032 0.000 2.280 3 L HA 0.541 4.881 4.340 0.000 0.000 0.287 3 L C -0.441 176.390 176.870 -0.066 0.000 1.023 3 L CA -0.346 54.502 54.840 0.014 0.000 0.819 3 L CB 0.854 42.913 42.059 0.001 0.000 1.212 3 L HN 0.254 nan 8.230 nan 0.000 0.420 4 H N 2.317 121.387 119.070 -0.000 0.000 2.496 4 H HA 0.389 4.945 4.556 -0.000 0.000 0.342 4 H C 1.161 176.489 175.328 -0.000 0.000 1.170 4 H CA -0.446 55.602 56.048 -0.000 0.000 1.274 4 H CB 1.426 31.188 29.762 -0.000 0.000 1.538 4 H HN 0.404 nan 8.280 nan 0.000 0.542 5 V N 0.751 120.736 119.914 0.119 0.000 2.287 5 V HA -0.296 3.824 4.120 0.000 0.000 0.248 5 V C 2.432 178.561 176.094 0.060 0.000 1.053 5 V CA 2.197 64.535 62.300 0.063 0.000 1.027 5 V CB -0.513 31.337 31.823 0.045 0.000 0.646 5 V HN 0.795 nan 8.190 nan 0.000 0.447 6 Q N -0.006 119.835 119.800 0.068 0.000 2.096 6 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 6 Q C 2.242 178.262 176.000 0.032 0.000 0.982 6 Q CA 2.182 58.008 55.803 0.038 0.000 0.850 6 Q CB -0.111 28.639 28.738 0.021 0.000 0.901 6 Q HN 0.758 nan 8.270 nan 0.000 0.422 7 E N 0.097 120.327 120.200 0.050 0.000 2.153 7 E HA -0.162 4.188 4.350 0.000 0.000 0.194 7 E C 2.025 178.644 176.600 0.033 0.000 0.988 7 E CA 1.117 57.541 56.400 0.039 0.000 0.811 7 E CB -0.073 29.663 29.700 0.061 0.000 0.746 7 E HN 0.481 nan 8.360 nan 0.000 0.466 8 I N 0.793 121.385 120.570 0.037 0.000 2.353 8 I HA -0.207 3.963 4.170 0.000 0.000 0.248 8 I C 2.373 178.501 176.117 0.018 0.000 1.119 8 I CA 0.891 62.206 61.300 0.025 0.000 1.417 8 I CB -0.205 37.809 38.000 0.022 0.000 1.078 8 I HN 0.015 nan 8.210 nan 0.000 0.421 9 R N 0.544 121.056 120.500 0.019 0.000 2.189 9 R HA -0.098 4.242 4.340 0.000 0.000 0.218 9 R C 1.400 177.706 176.300 0.010 0.000 1.074 9 R CA 0.909 57.017 56.100 0.013 0.000 0.991 9 R CB -0.220 30.088 30.300 0.013 0.000 0.883 9 R HN 0.355 nan 8.270 nan 0.000 0.457 10 D N 0.526 120.932 120.400 0.011 0.000 2.234 10 D HA -0.013 4.627 4.640 0.000 0.000 0.205 10 D C 0.920 177.224 176.300 0.007 0.000 0.962 10 D CA 0.766 54.771 54.000 0.007 0.000 0.855 10 D CB 0.120 40.923 40.800 0.006 0.000 0.951 10 D HN 0.135 nan 8.370 nan 0.000 0.500 11 M N 0.004 119.610 119.600 0.009 0.000 2.207 11 M HA 0.038 4.518 4.480 0.000 0.000 0.311 11 M C 0.930 177.234 176.300 0.006 0.000 1.127 11 M CA 0.494 55.799 55.300 0.008 0.000 1.181 11 M CB 0.620 33.226 32.600 0.009 0.000 1.409 11 M HN -0.248 nan 8.290 nan 0.000 0.461 12 T N 0.369 114.926 114.554 0.005 0.000 2.902 12 T HA 0.243 4.593 4.350 0.000 0.000 0.280 12 T C -1.810 172.892 174.700 0.004 0.000 0.992 12 T CA -1.926 60.176 62.100 0.004 0.000 1.015 12 T CB 1.143 70.013 68.868 0.003 0.000 1.044 12 T HN 0.374 nan 8.240 nan 0.000 0.520 13 P HA -0.103 nan 4.420 nan 0.000 0.216 13 P C 1.042 178.343 177.300 0.003 0.000 1.154 13 P CA 1.302 64.404 63.100 0.003 0.000 0.865 13 P CB 0.046 31.747 31.700 0.003 0.000 0.789 14 A N -0.437 122.385 122.820 0.003 0.000 1.968 14 A HA -0.190 4.130 4.320 0.000 0.000 0.217 14 A C 2.069 179.655 177.584 0.003 0.000 1.169 14 A CA 1.401 53.440 52.037 0.003 0.000 0.638 14 A CB -1.005 17.997 19.000 0.002 0.000 0.812 14 A HN 0.196 nan 8.150 nan 0.000 0.446 15 E N -0.485 119.717 120.200 0.004 0.000 2.208 15 E HA -0.122 4.228 4.350 0.000 0.000 0.193 15 E C 2.233 178.836 176.600 0.005 0.000 0.988 15 E CA 0.629 57.032 56.400 0.004 0.000 0.828 15 E CB -0.073 29.630 29.700 0.005 0.000 0.763 15 E HN 0.548 nan 8.360 nan 0.000 0.478 16 R N 0.668 121.171 120.500 0.005 0.000 2.062 16 R HA -0.055 4.285 4.340 0.000 0.000 0.229 16 R C 2.149 178.452 176.300 0.004 0.000 1.128 16 R CA 0.724 56.827 56.100 0.005 0.000 0.960 16 R CB -0.063 30.240 30.300 0.005 0.000 0.855 16 R HN 0.079 nan 8.270 nan 0.000 0.432 17 E N 0.929 121.131 120.200 0.003 0.000 2.118 17 E HA -0.165 4.185 4.350 0.000 0.000 0.195 17 E C 1.958 178.559 176.600 0.002 0.000 0.992 17 E CA 1.414 57.816 56.400 0.002 0.000 0.804 17 E CB -0.114 29.587 29.700 0.002 0.000 0.741 17 E HN 0.322 nan 8.360 nan 0.000 0.458 18 A N 1.037 123.859 122.820 0.003 0.000 1.930 18 A HA -0.178 4.142 4.320 0.000 0.000 0.217 18 A C 2.085 179.671 177.584 0.003 0.000 1.175 18 A CA 1.677 53.716 52.037 0.003 0.000 0.627 18 A CB -0.304 18.698 19.000 0.003 0.000 0.815 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 E N -0.620 119.582 120.200 0.004 0.000 2.274 19 E HA -0.078 4.272 4.350 0.000 0.000 0.194 19 E C 1.648 178.250 176.600 0.003 0.000 0.996 19 E CA 0.580 56.983 56.400 0.004 0.000 0.840 19 E CB -0.246 29.458 29.700 0.006 0.000 0.772 19 E HN 0.393 nan 8.360 nan 0.000 0.491 20 L N 0.765 121.990 121.223 0.002 0.000 2.007 20 L HA -0.099 4.241 4.340 0.000 0.000 0.205 20 L C 1.629 178.499 176.870 0.001 0.000 1.073 20 L CA 1.984 56.825 54.840 0.001 0.000 0.744 20 L CB -0.662 41.398 42.059 0.001 0.000 0.898 20 L HN 0.104 nan 8.230 nan 0.000 0.435 21 D N -0.378 120.023 120.400 0.001 0.000 2.190 21 D HA -0.201 4.439 4.640 0.000 0.000 0.200 21 D C 1.640 177.940 176.300 0.001 0.000 0.992 21 D CA 1.400 55.400 54.000 0.001 0.000 0.854 21 D CB 0.023 40.823 40.800 0.001 0.000 0.936 21 D HN 0.419 nan 8.370 nan 0.000 0.462 22 D N 0.289 120.690 120.400 0.001 0.000 2.084 22 D HA -0.058 4.582 4.640 0.000 0.000 0.196 22 D C 2.419 178.719 176.300 0.001 0.000 0.985 22 D CA 0.355 54.356 54.000 0.001 0.000 0.826 22 D CB -0.376 40.425 40.800 0.003 0.000 0.978 22 D HN 0.204 nan 8.370 nan 0.000 0.456 23 L N 0.545 121.768 121.223 0.000 0.000 2.046 23 L HA -0.161 4.179 4.340 0.000 0.000 0.208 23 L C 2.415 179.284 176.870 -0.002 0.000 1.077 23 L CA 1.111 55.950 54.840 -0.001 0.000 0.747 23 L CB -0.275 41.782 42.059 -0.002 0.000 0.896 23 L HN 0.009 nan 8.230 nan 0.000 0.432 24 K N -0.629 119.770 120.400 -0.001 0.000 2.103 24 K HA -0.157 4.163 4.320 0.000 0.000 0.207 24 K C 2.071 178.671 176.600 -0.001 0.000 1.048 24 K CA 1.831 58.117 56.287 -0.001 0.000 0.930 24 K CB -0.132 32.367 32.500 -0.001 0.000 0.716 24 K HN 0.282 nan 8.250 nan 0.000 0.444 25 T N 0.618 115.172 114.554 -0.001 0.000 2.777 25 T HA -0.139 4.211 4.350 0.000 0.000 0.266 25 T C 1.660 176.360 174.700 -0.001 0.000 1.040 25 T CA 1.099 63.199 62.100 -0.000 0.000 1.141 25 T CB -0.043 68.825 68.868 0.000 0.000 0.868 25 T HN 0.351 nan 8.240 nan 0.000 0.444 26 E N 0.338 120.537 120.200 -0.001 0.000 2.110 26 E HA -0.133 4.217 4.350 0.000 0.000 0.193 26 E C 2.119 178.718 176.600 -0.002 0.000 0.988 26 E CA 0.741 57.140 56.400 -0.001 0.000 0.804 26 E CB -0.107 29.593 29.700 -0.001 0.000 0.745 26 E HN 0.256 nan 8.360 nan 0.000 0.458 27 L N 0.796 122.017 121.223 -0.002 0.000 2.027 27 L HA -0.131 4.209 4.340 0.000 0.000 0.206 27 L C 2.274 179.142 176.870 -0.002 0.000 1.074 27 L CA 1.377 56.216 54.840 -0.003 0.000 0.745 27 L CB -0.745 41.312 42.059 -0.003 0.000 0.898 27 L HN 0.245 nan 8.230 nan 0.000 0.433 28 L N 0.127 121.349 121.223 -0.002 0.000 2.079 28 L HA -0.200 4.140 4.340 0.000 0.000 0.210 28 L C 2.131 179.001 176.870 -0.001 0.000 1.081 28 L CA 1.746 56.585 54.840 -0.002 0.000 0.752 28 L CB -1.022 41.036 42.059 -0.001 0.000 0.896 28 L HN 0.393 nan 8.230 nan 0.000 0.433 29 N N -0.405 118.294 118.700 -0.001 0.000 2.396 29 N HA -0.016 4.724 4.740 0.000 0.000 0.180 29 N C 1.698 177.208 175.510 -0.001 0.000 1.028 29 N CA 1.112 54.161 53.050 -0.001 0.000 0.893 29 N CB -0.108 38.379 38.487 -0.001 0.000 0.967 29 N HN 0.520 nan 8.380 nan 0.000 0.440 30 A N 1.055 123.874 122.820 -0.002 0.000 1.935 30 A HA 0.038 4.358 4.320 0.000 0.000 0.214 30 A C 2.204 179.787 177.584 -0.002 0.000 1.178 30 A CA 0.574 52.610 52.037 -0.002 0.000 0.640 30 A CB -0.161 18.837 19.000 -0.003 0.000 0.825 30 A HN 0.120 nan 8.150 nan 0.000 0.447 31 R N -0.354 120.145 120.500 -0.002 0.000 2.148 31 R HA -0.022 4.318 4.340 0.000 0.000 0.227 31 R C 2.326 178.625 176.300 -0.002 0.000 1.103 31 R CA 0.994 57.093 56.100 -0.002 0.000 0.983 31 R CB -0.307 29.991 30.300 -0.002 0.000 0.874 31 R HN 0.515 nan 8.270 nan 0.000 0.451 32 A N 0.487 123.306 122.820 -0.001 0.000 1.872 32 A HA -0.071 4.249 4.320 0.000 0.000 0.214 32 A C 2.259 179.843 177.584 -0.001 0.000 1.187 32 A CA 1.011 53.047 52.037 -0.001 0.000 0.614 32 A CB -0.365 18.634 19.000 -0.001 0.000 0.826 32 A HN 0.095 nan 8.150 nan 0.000 0.442 33 V N 0.204 120.117 119.914 -0.001 0.000 2.407 33 V HA -0.291 3.829 4.120 0.000 0.000 0.248 33 V C 2.667 178.761 176.094 -0.001 0.000 1.055 33 V CA 2.232 64.531 62.300 -0.001 0.000 1.049 33 V CB -0.758 31.065 31.823 -0.001 0.000 0.662 33 V HN 0.762 nan 8.190 nan 0.000 0.455 34 Q N -0.251 119.548 119.800 -0.001 0.000 2.172 34 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 34 Q C 2.237 178.236 176.000 -0.001 0.000 0.964 34 Q CA 1.440 57.242 55.803 -0.001 0.000 0.855 34 Q CB -0.171 28.566 28.738 -0.002 0.000 0.918 34 Q HN 0.644 nan 8.270 nan 0.000 0.444 35 A N 0.581 123.400 122.820 -0.001 0.000 1.930 35 A HA -0.038 4.282 4.320 0.000 0.000 0.217 35 A C 2.106 179.690 177.584 -0.001 0.000 1.175 35 A CA 1.460 53.496 52.037 -0.001 0.000 0.627 35 A CB -0.614 18.386 19.000 -0.001 0.000 0.815 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 A N -1.604 121.215 122.820 -0.001 0.000 2.238 36 A HA 0.411 4.731 4.320 0.000 0.000 0.208 36 A C 1.692 179.276 177.584 -0.001 0.000 1.177 36 A CA 1.120 53.157 52.037 -0.001 0.000 0.804 36 A CB -1.016 17.984 19.000 -0.001 0.000 0.823 36 A HN 1.902 nan 8.150 nan 0.000 0.482 37 G N -0.970 107.829 108.800 -0.001 0.000 2.198 37 G HA2 -0.043 3.917 3.960 0.000 0.000 0.257 37 G HA3 -0.043 3.917 3.960 0.000 0.000 0.257 37 G C 0.596 175.496 174.900 -0.001 0.000 1.042 37 G CA 0.176 45.275 45.100 -0.001 0.000 0.791 37 G HN 1.403 nan 8.290 nan 0.000 0.502 38 G N -0.402 108.397 108.800 -0.001 0.000 2.346 38 G HA2 0.595 4.555 3.960 0.000 0.000 0.275 38 G HA3 0.595 4.555 3.960 0.000 0.000 0.275 38 G C 1.213 176.112 174.900 -0.001 0.000 1.190 38 G CA 0.706 45.805 45.100 -0.001 0.000 1.015 38 G HN 1.411 nan 8.290 nan 0.000 0.441 39 A N 5.307 128.127 122.820 -0.001 0.000 1.933 39 A HA 0.016 4.336 4.320 0.000 0.000 0.218 39 A C 0.339 177.923 177.584 -0.001 0.000 1.175 39 A CA 0.994 53.031 52.037 -0.001 0.000 0.628 39 A CB -0.747 18.252 19.000 -0.001 0.000 0.814 39 A HN 0.573 nan 8.150 nan 0.000 0.444 40 P HA 0.096 nan 4.420 nan 0.000 0.262 40 P C -0.266 177.033 177.300 -0.001 0.000 1.647 40 P CA 0.147 63.247 63.100 -0.001 0.000 0.865 40 P CB -0.424 31.276 31.700 -0.000 0.000 1.834 41 E N 1.032 121.231 120.200 -0.001 0.000 3.218 41 E HA 0.297 4.647 4.350 0.000 0.000 0.265 41 E C 0.333 176.932 176.600 -0.002 0.000 1.393 41 E CA -0.555 55.845 56.400 -0.001 0.000 1.160 41 E CB 0.390 30.089 29.700 -0.002 0.000 1.272 41 E HN 0.102 nan 8.360 nan 0.000 0.720 42 N N 0.303 119.002 118.700 -0.002 0.000 2.946 42 N HA 0.112 4.852 4.740 0.000 0.000 0.213 42 N C -2.442 173.066 175.510 -0.004 0.000 1.440 42 N CA -0.543 52.506 53.050 -0.003 0.000 0.745 42 N CB 1.306 39.791 38.487 -0.002 0.000 1.471 42 N HN 0.141 nan 8.380 nan 0.000 0.569 43 P HA -0.148 nan 4.420 nan 0.000 0.218 43 P C 1.414 178.710 177.300 -0.006 0.000 1.147 43 P CA 1.320 64.417 63.100 -0.004 0.000 0.827 43 P CB 0.339 32.036 31.700 -0.004 0.000 0.778 44 G N -0.976 107.820 108.800 -0.006 0.000 2.430 44 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 44 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 44 G C 1.711 176.604 174.900 -0.011 0.000 1.146 44 G CA 0.289 45.384 45.100 -0.009 0.000 0.793 44 G HN 0.217 nan 8.290 nan 0.000 0.537 45 R N -0.143 120.351 120.500 -0.009 0.000 2.073 45 R HA 0.178 4.518 4.340 0.000 0.000 0.229 45 R C 2.384 178.678 176.300 -0.009 0.000 1.120 45 R CA 0.786 56.881 56.100 -0.010 0.000 0.967 45 R CB -0.298 29.998 30.300 -0.007 0.000 0.862 45 R HN 0.393 nan 8.270 nan 0.000 0.436 46 I N 1.005 121.571 120.570 -0.008 0.000 2.454 46 I HA -0.266 3.904 4.170 0.000 0.000 0.254 46 I C 2.195 178.307 176.117 -0.009 0.000 1.156 46 I CA 1.358 62.653 61.300 -0.007 0.000 1.433 46 I CB -0.026 37.971 38.000 -0.005 0.000 1.082 46 I HN 0.165 nan 8.210 nan 0.000 0.432 47 K N 0.460 120.855 120.400 -0.010 0.000 2.044 47 K HA -0.159 4.161 4.320 0.000 0.000 0.204 47 K C 1.927 178.518 176.600 -0.015 0.000 1.049 47 K CA 1.119 57.399 56.287 -0.011 0.000 0.945 47 K CB 0.018 32.511 32.500 -0.011 0.000 0.724 47 K HN 0.225 nan 8.250 nan 0.000 0.440 48 E N 1.109 121.298 120.200 -0.018 0.000 2.150 48 E HA -0.161 4.189 4.350 0.000 0.000 0.193 48 E C 2.108 178.695 176.600 -0.021 0.000 0.985 48 E CA 0.750 57.135 56.400 -0.024 0.000 0.814 48 E CB -0.148 29.534 29.700 -0.029 0.000 0.752 48 E HN 0.361 nan 8.360 nan 0.000 0.466 49 L N 0.447 121.660 121.223 -0.015 0.000 2.079 49 L HA -0.204 4.136 4.340 0.000 0.000 0.210 49 L C 2.638 179.501 176.870 -0.011 0.000 1.081 49 L CA 1.325 56.158 54.840 -0.012 0.000 0.752 49 L CB -0.240 41.813 42.059 -0.009 0.000 0.896 49 L HN 0.058 nan 8.230 nan 0.000 0.433 50 R N -0.313 120.180 120.500 -0.011 0.000 2.075 50 R HA -0.127 4.213 4.340 0.000 0.000 0.232 50 R C 2.320 178.613 176.300 -0.012 0.000 1.126 50 R CA 1.058 57.152 56.100 -0.010 0.000 0.963 50 R CB -0.190 30.105 30.300 -0.009 0.000 0.858 50 R HN 0.312 nan 8.270 nan 0.000 0.435 51 K N 0.463 120.853 120.400 -0.016 0.000 2.057 51 K HA -0.065 4.255 4.320 0.000 0.000 0.207 51 K C 2.194 178.782 176.600 -0.020 0.000 1.049 51 K CA 1.276 57.551 56.287 -0.019 0.000 0.931 51 K CB -0.127 32.358 32.500 -0.025 0.000 0.714 51 K HN 0.132 nan 8.250 nan 0.000 0.440 52 A N 1.692 124.499 122.820 -0.022 0.000 1.877 52 A HA -0.162 4.158 4.320 0.000 0.000 0.216 52 A C 2.106 179.683 177.584 -0.011 0.000 1.186 52 A CA 1.324 53.349 52.037 -0.020 0.000 0.620 52 A CB -0.617 18.372 19.000 -0.019 0.000 0.822 52 A HN 0.182 nan 8.150 nan 0.000 0.443 53 I N -0.299 120.266 120.570 -0.009 0.000 2.286 53 I HA -0.300 3.870 4.170 0.000 0.000 0.248 53 I C 2.951 179.065 176.117 -0.005 0.000 1.115 53 I CA 1.055 62.352 61.300 -0.006 0.000 1.392 53 I CB -0.370 37.627 38.000 -0.005 0.000 1.065 53 I HN 0.384 nan 8.210 nan 0.000 0.418 54 A N 0.887 123.703 122.820 -0.007 0.000 1.898 54 A HA -0.188 4.132 4.320 0.000 0.000 0.216 54 A C 2.405 179.986 177.584 -0.005 0.000 1.181 54 A CA 1.337 53.371 52.037 -0.006 0.000 0.620 54 A CB -0.518 18.478 19.000 -0.007 0.000 0.819 54 A HN 0.296 nan 8.150 nan 0.000 0.442 55 R N -0.474 120.022 120.500 -0.007 0.000 2.080 55 R HA -0.099 4.241 4.340 0.000 0.000 0.236 55 R C 2.056 178.355 176.300 -0.001 0.000 1.137 55 R CA 1.766 57.863 56.100 -0.005 0.000 0.943 55 R CB -0.579 29.715 30.300 -0.009 0.000 0.846 55 R HN 0.575 nan 8.270 nan 0.000 0.431 56 I N 1.015 121.585 120.570 -0.001 0.000 2.163 56 I HA -0.310 3.860 4.170 0.000 0.000 0.243 56 I C 2.274 178.392 176.117 0.002 0.000 1.085 56 I CA 1.511 62.812 61.300 0.002 0.000 1.347 56 I CB -0.295 37.706 38.000 0.002 0.000 1.044 56 I HN 0.163 nan 8.210 nan 0.000 0.408 57 K N 0.223 120.623 120.400 0.000 0.000 2.063 57 K HA -0.151 4.169 4.320 0.000 0.000 0.208 57 K C 2.104 178.704 176.600 0.001 0.000 1.048 57 K CA 1.948 58.235 56.287 0.000 0.000 0.928 57 K CB -0.299 32.200 32.500 -0.001 0.000 0.713 57 K HN 0.336 nan 8.250 nan 0.000 0.442 58 T N 1.737 116.291 114.554 0.000 0.000 2.746 58 T HA -0.081 4.269 4.350 0.000 0.000 0.267 58 T C 1.796 176.497 174.700 0.002 0.000 1.039 58 T CA 0.943 63.044 62.100 0.001 0.000 1.142 58 T CB -0.053 68.815 68.868 0.000 0.000 0.866 58 T HN 0.072 nan 8.240 nan 0.000 0.444 59 I N 1.580 122.151 120.570 0.003 0.000 2.315 59 I HA -0.102 4.068 4.170 0.000 0.000 0.248 59 I C 2.488 178.608 176.117 0.004 0.000 1.117 59 I CA 1.244 62.547 61.300 0.005 0.000 1.404 59 I CB -1.291 36.713 38.000 0.007 0.000 1.071 59 I HN 0.377 nan 8.210 nan 0.000 0.419 60 Q N 0.634 120.436 119.800 0.003 0.000 2.170 60 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 60 Q C 2.322 178.324 176.000 0.002 0.000 0.976 60 Q CA 1.590 57.395 55.803 0.003 0.000 0.858 60 Q CB -0.336 28.404 28.738 0.002 0.000 0.907 60 Q HN 0.627 nan 8.270 nan 0.000 0.433 61 G N 1.014 109.815 108.800 0.002 0.000 2.404 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 61 G C 1.057 175.958 174.900 0.002 0.000 1.189 61 G CA 0.603 45.704 45.100 0.002 0.000 0.789 61 G HN 0.295 nan 8.290 nan 0.000 0.533 62 E N 0.486 120.687 120.200 0.003 0.000 2.049 62 E HA -0.148 4.202 4.350 0.000 0.000 0.198 62 E C 2.328 178.930 176.600 0.003 0.000 1.007 62 E CA 1.238 57.640 56.400 0.003 0.000 0.809 62 E CB -0.038 29.665 29.700 0.004 0.000 0.749 62 E HN 0.317 nan 8.360 nan 0.000 0.450 63 E N -0.578 119.624 120.200 0.003 0.000 2.478 63 E HA -0.017 4.333 4.350 0.000 0.000 0.198 63 E C 1.003 177.605 176.600 0.003 0.000 1.046 63 E CA 0.756 57.157 56.400 0.003 0.000 0.870 63 E CB 0.247 29.950 29.700 0.004 0.000 0.818 63 E HN 0.407 nan 8.360 nan 0.000 0.527 64 G N 2.082 110.883 108.800 0.002 0.000 2.212 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.255 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.255 64 G C -0.543 174.358 174.900 0.002 0.000 1.062 64 G CA 0.430 45.531 45.100 0.002 0.000 0.815 64 G HN 0.356 nan 8.290 nan 0.000 0.497 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000