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 3izr_1_f DATA FIRST_RESID 1 DATA SEQUENCE MAPTKKAKKS GENINNKLQL VMKSGKYTLG YKTVLKTLRS SLGKLIILAN DATA SEQUENCE NCPPLRKSEI ETYAMLAKIS VHHFHGNNVD LGTACGKYYR VCCLSILDPG DATA SEQUENCE DSDIISTTTT TQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 2.026 124.847 122.820 0.002 0.000 2.507 2 A HA 0.535 4.855 4.320 -0.000 0.000 0.235 2 A C -0.060 177.525 177.584 0.002 0.000 1.070 2 A CA 0.071 52.109 52.037 0.002 0.000 0.768 2 A CB -0.863 nan 19.000 nan 0.000 1.011 2 A HN 1.504 nan 8.150 nan 0.000 0.502 3 P HA -0.116 nan 4.420 nan 0.000 0.216 3 P C 1.264 178.566 177.300 0.002 0.000 1.153 3 P CA 2.742 65.844 63.100 0.002 0.000 0.858 3 P CB -0.511 nan 31.700 nan 0.000 0.789 4 T N -3.713 110.842 114.554 0.002 0.000 3.086 4 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 4 T C 0.612 175.313 174.700 0.002 0.000 1.074 4 T CA 1.654 63.755 62.100 0.002 0.000 0.988 4 T CB -0.386 nan 68.868 nan 0.000 0.988 4 T HN 0.719 nan 8.240 nan 0.000 0.530 5 K N -0.504 119.897 120.400 0.002 0.000 2.597 5 K HA 0.923 5.243 4.320 -0.000 0.000 0.282 5 K C -0.042 176.559 176.600 0.002 0.000 0.975 5 K CA 0.260 56.548 56.287 0.002 0.000 0.867 5 K CB -0.160 nan 32.500 nan 0.000 1.465 5 K HN 1.567 nan 8.250 nan 0.000 0.417 6 K N -1.158 119.242 120.400 0.002 0.000 5.248 6 K HA 0.481 4.801 4.320 -0.000 0.000 0.573 6 K C 0.706 177.307 176.600 0.002 0.000 2.577 6 K CA 1.167 57.455 56.287 0.002 0.000 2.028 6 K CB -2.283 nan 32.500 nan 0.000 2.551 6 K HN 2.655 nan 8.250 nan 0.000 0.155 7 A N 1.202 124.023 122.820 0.002 0.000 2.614 7 A HA 0.482 4.802 4.320 -0.000 0.000 0.231 7 A C 0.640 178.226 177.584 0.003 0.000 1.076 7 A CA 1.797 53.835 52.037 0.002 0.000 0.767 7 A CB 0.040 19.041 19.000 0.002 0.000 1.012 7 A HN 1.831 nan 8.150 nan 0.000 0.512 8 K N 0.010 120.413 120.400 0.004 0.000 2.577 8 K HA 0.305 4.625 4.320 -0.000 0.000 0.267 8 K C -1.138 175.467 176.600 0.007 0.000 0.979 8 K CA -0.222 56.068 56.287 0.005 0.000 0.942 8 K CB 0.677 33.180 32.500 0.005 0.000 1.343 8 K HN 0.698 nan 8.250 nan 0.000 0.436 9 K N 2.313 122.718 120.400 0.008 0.000 3.054 9 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 9 K C -0.284 176.324 176.600 0.014 0.000 1.126 9 K CA -0.044 56.250 56.287 0.011 0.000 1.023 9 K CB 0.430 32.935 32.500 0.009 0.000 0.722 9 K HN 0.473 nan 8.250 nan 0.000 0.441 10 S N -0.679 115.027 115.700 0.011 0.000 2.515 10 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 10 S C 1.747 176.352 174.600 0.009 0.000 0.987 10 S CA 0.876 59.082 58.200 0.010 0.000 0.936 10 S CB 0.218 63.422 63.200 0.007 0.000 0.766 10 S HN 0.617 nan 8.310 nan 0.000 0.528 11 G N 1.519 110.327 108.800 0.013 0.000 2.462 11 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 11 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 11 G C 1.098 176.004 174.900 0.009 0.000 1.121 11 G CA 0.612 45.718 45.100 0.011 0.000 0.758 11 G HN 0.573 nan 8.290 nan 0.000 0.559 12 E N 0.483 120.696 120.200 0.023 0.000 2.409 12 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 12 E C 1.841 178.455 176.600 0.024 0.000 1.024 12 E CA 0.503 56.923 56.400 0.034 0.000 0.861 12 E CB -0.165 29.557 29.700 0.037 0.000 0.788 12 E HN 0.605 nan 8.360 nan 0.000 0.521 13 N N 0.678 119.384 118.700 0.010 0.000 2.573 13 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 13 N C 1.699 177.205 175.510 -0.007 0.000 1.107 13 N CA 0.106 53.159 53.050 0.005 0.000 0.918 13 N CB 0.023 38.512 38.487 0.003 0.000 0.966 13 N HN 0.213 nan 8.380 nan 0.000 0.448 14 I N 1.492 122.048 120.570 -0.024 0.000 2.194 14 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 14 I C 1.811 177.907 176.117 -0.036 0.000 1.093 14 I CA 1.662 62.929 61.300 -0.054 0.000 1.355 14 I CB -0.343 37.578 38.000 -0.131 0.000 1.046 14 I HN 0.213 nan 8.210 nan 0.000 0.413 15 N N 1.602 120.302 118.700 -0.000 0.000 2.142 15 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 15 N C 1.470 176.990 175.510 0.017 0.000 1.023 15 N CA 2.008 55.077 53.050 0.031 0.000 0.852 15 N CB -0.431 38.114 38.487 0.097 0.000 0.998 15 N HN 0.519 nan 8.380 nan 0.000 0.424 16 N N -0.106 118.602 118.700 0.014 0.000 2.084 16 N HA -0.095 4.644 4.740 -0.000 0.000 0.190 16 N C 1.539 177.051 175.510 0.003 0.000 1.030 16 N CA 0.902 53.957 53.050 0.009 0.000 0.849 16 N CB -0.017 38.476 38.487 0.009 0.000 1.012 16 N HN 0.183 nan 8.380 nan 0.000 0.423 17 K N 0.802 121.200 120.400 -0.003 0.000 2.296 17 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 17 K C 1.922 178.519 176.600 -0.005 0.000 1.048 17 K CA 0.213 56.497 56.287 -0.005 0.000 0.966 17 K CB 0.016 32.511 32.500 -0.008 0.000 0.754 17 K HN 0.181 nan 8.250 nan 0.000 0.466 18 L N 1.174 122.391 121.223 -0.010 0.000 2.056 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 18 L C 2.638 179.509 176.870 0.001 0.000 1.078 18 L CA 1.460 56.295 54.840 -0.008 0.000 0.749 18 L CB -0.213 41.834 42.059 -0.021 0.000 0.901 18 L HN 0.240 nan 8.230 nan 0.000 0.433 19 Q N -0.553 119.246 119.800 -0.002 0.000 2.096 19 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 19 Q C 2.228 178.233 176.000 0.008 0.000 0.982 19 Q CA 1.948 57.750 55.803 -0.002 0.000 0.850 19 Q CB -0.272 28.465 28.738 -0.003 0.000 0.901 19 Q HN 0.545 nan 8.270 nan 0.000 0.422 20 L N 0.377 121.604 121.223 0.008 0.000 2.083 20 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 20 L C 2.130 179.010 176.870 0.016 0.000 1.083 20 L CA 1.478 56.324 54.840 0.010 0.000 0.752 20 L CB -1.206 40.856 42.059 0.005 0.000 0.899 20 L HN 0.175 nan 8.230 nan 0.000 0.433 21 V N 0.248 120.173 119.914 0.018 0.000 2.307 21 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 21 V C 2.766 178.894 176.094 0.058 0.000 1.045 21 V CA 2.050 64.367 62.300 0.029 0.000 1.024 21 V CB -0.366 31.471 31.823 0.023 0.000 0.651 21 V HN 0.576 nan 8.190 nan 0.000 0.449 22 M N 0.584 120.224 119.600 0.067 0.000 2.149 22 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 22 M C 2.113 178.487 176.300 0.123 0.000 1.064 22 M CA 2.166 57.532 55.300 0.109 0.000 1.102 22 M CB -0.842 31.785 32.600 0.046 0.000 1.369 22 M HN 0.292 nan 8.290 nan 0.000 0.408 23 K N -0.361 120.079 120.400 0.067 0.000 2.192 23 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 23 K C 0.631 177.276 176.600 0.075 0.000 1.046 23 K CA 2.304 58.623 56.287 0.053 0.000 0.937 23 K CB -0.492 32.028 32.500 0.033 0.000 0.734 23 K HN 0.642 nan 8.250 nan 0.000 0.473 24 S N -1.767 113.981 115.700 0.080 0.000 3.053 24 S HA 0.260 4.730 4.470 -0.000 0.000 0.255 24 S C 0.300 174.914 174.600 0.022 0.000 0.976 24 S CA -0.332 57.900 58.200 0.055 0.000 1.159 24 S CB 0.691 63.901 63.200 0.017 0.000 1.110 24 S HN 0.458 nan 8.310 nan 0.000 0.633 25 G N 2.140 110.996 108.800 0.092 0.000 2.562 25 G HA2 0.360 4.320 3.960 -0.000 0.000 0.233 25 G HA3 0.360 4.320 3.960 -0.000 0.000 0.233 25 G C -0.389 174.265 174.900 -0.409 0.000 1.266 25 G CA -0.049 45.053 45.100 0.004 0.000 0.852 25 G HN 0.211 nan 8.290 nan 0.000 0.581 26 K N 0.752 120.953 120.400 -0.331 0.000 2.156 26 K HA 0.500 4.820 4.320 -0.000 0.000 0.271 26 K C -0.333 176.096 176.600 -0.285 0.000 0.995 26 K CA -0.397 55.612 56.287 -0.464 0.000 0.890 26 K CB 1.229 33.584 32.500 -0.241 0.000 1.073 26 K HN 0.721 nan 8.250 nan 0.000 0.454 27 Y N -2.561 117.739 120.300 -0.000 0.000 2.750 27 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 27 Y C -0.755 175.149 175.900 0.007 0.000 1.252 27 Y CA -1.330 56.772 58.100 0.005 0.000 1.064 27 Y CB 1.545 40.012 38.460 0.013 0.000 1.321 27 Y HN 0.283 nan 8.280 nan 0.000 0.451 28 T N 2.522 117.252 114.554 0.292 0.000 2.952 28 T HA 0.600 4.950 4.350 -0.000 0.000 0.305 28 T C -1.344 173.447 174.700 0.151 0.000 1.064 28 T CA -0.745 61.473 62.100 0.197 0.000 1.008 28 T CB 1.529 70.449 68.868 0.088 0.000 1.078 28 T HN 0.615 nan 8.240 nan 0.000 0.459 29 L N 2.324 123.628 121.223 0.134 0.000 2.343 29 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 29 L C 0.621 177.572 176.870 0.135 0.000 0.996 29 L CA -0.731 54.193 54.840 0.140 0.000 0.831 29 L CB 1.357 43.458 42.059 0.069 0.000 1.232 29 L HN 1.034 nan 8.230 nan 0.000 0.413 30 G N 0.885 109.790 108.800 0.175 0.000 2.721 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.686 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.686 30 G C -0.289 174.701 174.900 0.151 0.000 1.236 30 G CA -0.187 45.019 45.100 0.177 0.000 0.786 30 G HN 0.649 nan 8.290 nan 0.000 0.616 31 Y N 1.414 121.765 120.300 0.084 0.000 2.114 31 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 31 Y C 2.960 178.892 175.900 0.054 0.000 1.165 31 Y CA 2.896 61.044 58.100 0.080 0.000 1.148 31 Y CB -0.124 38.387 38.460 0.085 0.000 0.972 31 Y HN 0.689 nan 8.280 nan 0.000 0.504 32 K N -1.160 119.374 120.400 0.225 0.000 2.026 32 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 32 K C 2.150 178.772 176.600 0.037 0.000 1.048 32 K CA 2.003 58.371 56.287 0.134 0.000 0.929 32 K CB -0.382 32.183 32.500 0.108 0.000 0.713 32 K HN 0.179 nan 8.250 nan 0.000 0.439 33 T N -0.176 114.394 114.554 0.027 0.000 2.942 33 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 33 T C 1.665 176.345 174.700 -0.032 0.000 1.062 33 T CA 0.729 62.829 62.100 0.000 0.000 1.139 33 T CB 0.041 68.920 68.868 0.019 0.000 0.883 33 T HN -0.069 nan 8.240 nan 0.000 0.468 34 V N 1.834 121.721 119.914 -0.044 0.000 2.332 34 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 34 V C 2.392 178.375 176.094 -0.185 0.000 1.055 34 V CA 1.558 63.803 62.300 -0.093 0.000 1.038 34 V CB -0.569 31.188 31.823 -0.111 0.000 0.651 34 V HN 0.395 nan 8.190 nan 0.000 0.450 35 L N 0.034 121.092 121.223 -0.274 0.000 2.042 35 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 35 L C 2.405 179.087 176.870 -0.313 0.000 1.076 35 L CA 2.074 56.670 54.840 -0.407 0.000 0.749 35 L CB -0.574 41.318 42.059 -0.279 0.000 0.893 35 L HN 0.204 nan 8.230 nan 0.000 0.432 36 K N -1.201 119.099 120.400 -0.166 0.000 2.026 36 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 36 K C 1.929 178.462 176.600 -0.112 0.000 1.048 36 K CA 2.076 58.291 56.287 -0.120 0.000 0.929 36 K CB -0.416 32.046 32.500 -0.063 0.000 0.713 36 K HN 0.391 nan 8.250 nan 0.000 0.439 37 T N 1.667 116.165 114.554 -0.094 0.000 2.737 37 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 37 T C 1.768 176.421 174.700 -0.079 0.000 1.038 37 T CA 0.924 62.983 62.100 -0.068 0.000 1.144 37 T CB -0.128 68.718 68.868 -0.036 0.000 0.866 37 T HN 0.085 nan 8.240 nan 0.000 0.434 38 L N 0.486 121.641 121.223 -0.113 0.000 2.046 38 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 38 L C 2.683 179.487 176.870 -0.111 0.000 1.077 38 L CA 1.442 56.229 54.840 -0.089 0.000 0.747 38 L CB -0.625 41.400 42.059 -0.057 0.000 0.896 38 L HN 0.174 nan 8.230 nan 0.000 0.432 39 R N -0.407 119.960 120.500 -0.222 0.000 2.285 39 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 39 R C 1.990 178.237 176.300 -0.088 0.000 1.068 39 R CA 0.629 56.629 56.100 -0.168 0.000 1.004 39 R CB -0.082 30.090 30.300 -0.213 0.000 0.873 39 R HN 0.204 nan 8.270 nan 0.000 0.467 40 S N -0.169 115.485 115.700 -0.076 0.000 2.593 40 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 40 S C 0.646 175.227 174.600 -0.031 0.000 0.966 40 S CA 0.167 58.339 58.200 -0.046 0.000 0.914 40 S CB 0.465 63.640 63.200 -0.042 0.000 0.776 40 S HN 0.237 nan 8.310 nan 0.000 0.523 41 S N 0.008 115.692 115.700 -0.028 0.000 2.981 41 S HA -0.179 4.291 4.470 -0.000 0.000 0.274 41 S C 1.085 175.679 174.600 -0.011 0.000 1.297 41 S CA 0.875 59.068 58.200 -0.011 0.000 1.266 41 S CB -1.875 61.323 63.200 -0.004 0.000 1.542 41 S HN 0.505 nan 8.310 nan 0.000 0.674 42 L N 0.868 122.080 121.223 -0.018 0.000 2.056 42 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 42 L C 1.856 178.720 176.870 -0.011 0.000 1.078 42 L CA 1.171 56.001 54.840 -0.017 0.000 0.749 42 L CB -0.914 41.132 42.059 -0.023 0.000 0.901 42 L HN 0.491 nan 8.230 nan 0.000 0.433 43 G N -0.257 108.538 108.800 -0.008 0.000 2.491 43 G HA2 0.045 4.005 3.960 -0.000 0.000 0.238 43 G HA3 0.045 4.005 3.960 -0.000 0.000 0.238 43 G C 0.484 175.385 174.900 0.003 0.000 1.277 43 G CA 0.002 45.102 45.100 -0.000 0.000 0.851 43 G HN 0.057 nan 8.290 nan 0.000 0.573 44 K N -0.008 120.394 120.400 0.003 0.000 2.380 44 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 44 K C 0.064 176.667 176.600 0.005 0.000 1.070 44 K CA -0.115 56.174 56.287 0.003 0.000 1.040 44 K CB 0.212 32.711 32.500 -0.001 0.000 0.903 44 K HN 0.330 nan 8.250 nan 0.000 0.549 45 L N 1.896 123.124 121.223 0.008 0.000 2.545 45 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 45 L C -1.687 175.195 176.870 0.018 0.000 0.942 45 L CA -0.856 53.989 54.840 0.010 0.000 0.855 45 L CB 1.850 43.911 42.059 0.003 0.000 1.374 45 L HN 0.194 nan 8.230 nan 0.000 0.411 46 I N 1.770 122.353 120.570 0.022 0.000 2.785 46 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 46 I C -1.229 174.918 176.117 0.049 0.000 1.069 46 I CA -0.936 60.381 61.300 0.028 0.000 1.045 46 I CB 2.572 40.586 38.000 0.024 0.000 1.236 46 I HN 0.325 nan 8.210 nan 0.000 0.429 47 I N 5.700 126.303 120.570 0.056 0.000 2.433 47 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 47 I C -0.504 175.644 176.117 0.053 0.000 1.001 47 I CA -0.723 60.635 61.300 0.096 0.000 1.119 47 I CB 1.610 39.662 38.000 0.087 0.000 1.289 47 I HN 0.555 nan 8.210 nan 0.000 0.438 48 L N 5.356 126.625 121.223 0.075 0.000 2.295 48 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 48 L C 0.856 177.817 176.870 0.152 0.000 1.018 48 L CA -0.372 54.529 54.840 0.101 0.000 0.841 48 L CB 1.594 43.744 42.059 0.151 0.000 1.218 48 L HN 0.738 nan 8.230 nan 0.000 0.424 49 A N 2.779 125.653 122.820 0.089 0.000 2.379 49 A HA 0.309 4.629 4.320 -0.000 0.000 0.236 49 A C 0.201 177.883 177.584 0.164 0.000 1.272 49 A CA -0.002 52.118 52.037 0.138 0.000 0.886 49 A CB -0.383 18.498 19.000 -0.198 0.000 0.962 49 A HN 0.735 nan 8.150 nan 0.000 0.504 50 N N -1.285 117.498 118.700 0.139 0.000 2.357 50 N HA 0.268 5.008 4.740 -0.000 0.000 0.284 50 N C -0.725 174.863 175.510 0.131 0.000 1.236 50 N CA -0.663 52.451 53.050 0.107 0.000 0.774 50 N CB 0.818 39.351 38.487 0.076 0.000 1.534 50 N HN 0.132 nan 8.380 nan 0.000 0.478 51 N N 0.436 119.202 118.700 0.110 0.000 3.193 51 N HA 0.127 4.867 4.740 -0.000 0.000 0.312 51 N C -0.898 174.665 175.510 0.088 0.000 1.261 51 N CA -0.154 52.978 53.050 0.137 0.000 1.208 51 N CB -0.331 38.232 38.487 0.126 0.000 1.471 51 N HN 0.439 nan 8.380 nan 0.000 0.548 52 C N 1.988 121.344 119.300 0.093 0.000 2.596 52 C HA 0.122 4.582 4.460 -0.000 0.000 0.414 52 C C -1.567 173.451 174.990 0.047 0.000 1.396 52 C CA -1.017 58.046 59.018 0.075 0.000 1.698 52 C CB -0.317 27.485 27.740 0.104 0.000 2.572 52 C HN 0.528 nan 8.230 nan 0.000 0.604 53 P HA 0.206 nan 4.420 nan 0.000 0.274 53 P C -1.906 175.398 177.300 0.006 0.000 1.231 53 P CA -0.997 62.110 63.100 0.013 0.000 0.790 53 P CB 0.166 31.868 31.700 0.003 0.000 0.951 54 P HA -0.179 nan 4.420 nan 0.000 0.216 54 P C 1.439 178.734 177.300 -0.008 0.000 1.157 54 P CA 1.593 64.686 63.100 -0.011 0.000 0.880 54 P CB -0.237 31.454 31.700 -0.015 0.000 0.791 55 L N -1.841 119.378 121.223 -0.007 0.000 2.079 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 55 L C 2.435 179.308 176.870 0.006 0.000 1.081 55 L CA 1.350 56.187 54.840 -0.006 0.000 0.752 55 L CB -0.474 41.579 42.059 -0.009 0.000 0.896 55 L HN -0.104 nan 8.230 nan 0.000 0.433 56 R N 0.632 121.143 120.500 0.018 0.000 2.362 56 R HA -0.021 4.319 4.340 -0.000 0.000 0.227 56 R C 1.805 178.173 176.300 0.113 0.000 0.905 56 R CA 0.477 56.607 56.100 0.050 0.000 1.067 56 R CB 0.100 30.396 30.300 -0.007 0.000 1.078 56 R HN 0.368 nan 8.270 nan 0.000 0.516 57 K N -1.815 118.629 120.400 0.072 0.000 2.141 57 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 57 K C 1.477 178.107 176.600 0.050 0.000 1.045 57 K CA 1.360 57.697 56.287 0.083 0.000 0.971 57 K CB -0.377 32.167 32.500 0.074 0.000 0.795 57 K HN -0.080 nan 8.250 nan 0.000 0.459 58 S N 1.161 116.867 115.700 0.010 0.000 2.402 58 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 58 S C 1.829 176.374 174.600 -0.091 0.000 1.021 58 S CA 1.305 59.490 58.200 -0.026 0.000 0.974 58 S CB -0.287 62.895 63.200 -0.030 0.000 0.800 58 S HN 0.459 nan 8.310 nan 0.000 0.484 59 E N 1.118 121.253 120.200 -0.108 0.000 2.077 59 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 59 E C 1.862 178.138 176.600 -0.539 0.000 0.989 59 E CA 1.186 57.407 56.400 -0.299 0.000 0.800 59 E CB -0.189 29.447 29.700 -0.107 0.000 0.746 59 E HN 0.572 nan 8.360 nan 0.000 0.452 60 I N 0.433 120.910 120.570 -0.156 0.000 2.252 60 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 60 I C 2.175 178.273 176.117 -0.031 0.000 1.102 60 I CA 1.146 62.424 61.300 -0.038 0.000 1.385 60 I CB -0.496 37.551 38.000 0.078 0.000 1.064 60 I HN 0.049 nan 8.210 nan 0.000 0.414 61 E N 0.606 120.789 120.200 -0.029 0.000 2.077 61 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 61 E C 2.228 178.807 176.600 -0.035 0.000 0.989 61 E CA 1.809 58.208 56.400 -0.002 0.000 0.800 61 E CB -0.205 29.512 29.700 0.029 0.000 0.746 61 E HN 0.380 nan 8.360 nan 0.000 0.452 62 T N -0.293 114.188 114.554 -0.122 0.000 2.788 62 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 62 T C 1.411 176.092 174.700 -0.031 0.000 1.044 62 T CA 1.082 63.116 62.100 -0.110 0.000 1.139 62 T CB -0.195 68.584 68.868 -0.148 0.000 0.867 62 T HN 0.160 nan 8.240 nan 0.000 0.454 63 Y N 1.445 121.749 120.300 0.007 0.000 2.224 63 Y HA 0.138 4.687 4.550 -0.000 0.000 0.289 63 Y C 2.737 178.631 175.900 -0.010 0.000 1.146 63 Y CA 0.143 58.237 58.100 -0.009 0.000 1.182 63 Y CB -1.428 37.010 38.460 -0.037 0.000 0.983 63 Y HN 0.270 nan 8.280 nan 0.000 0.524 64 A N -0.070 122.831 122.820 0.135 0.000 1.902 64 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 64 A C 2.440 180.056 177.584 0.054 0.000 1.181 64 A CA 1.882 53.964 52.037 0.074 0.000 0.623 64 A CB -0.840 18.188 19.000 0.046 0.000 0.818 64 A HN 0.504 nan 8.150 nan 0.000 0.443 65 M N -0.631 118.997 119.600 0.047 0.000 2.132 65 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 65 M C 1.916 178.242 176.300 0.044 0.000 1.065 65 M CA 1.531 56.854 55.300 0.037 0.000 1.122 65 M CB -0.260 32.355 32.600 0.025 0.000 1.365 65 M HN 0.428 nan 8.290 nan 0.000 0.411 66 L N 0.086 121.349 121.223 0.067 0.000 2.046 66 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 66 L C 1.947 178.847 176.870 0.049 0.000 1.077 66 L CA 0.757 55.637 54.840 0.067 0.000 0.747 66 L CB -1.022 41.100 42.059 0.105 0.000 0.896 66 L HN 0.356 nan 8.230 nan 0.000 0.432 67 A N -0.177 122.675 122.820 0.053 0.000 2.523 67 A HA 0.140 4.460 4.320 -0.000 0.000 0.251 67 A C 0.647 178.247 177.584 0.026 0.000 1.706 67 A CA 0.251 52.307 52.037 0.032 0.000 0.847 67 A CB 0.082 19.100 19.000 0.031 0.000 1.571 67 A HN 0.106 nan 8.150 nan 0.000 0.625 68 K N -0.492 119.919 120.400 0.019 0.000 3.165 68 K HA 0.491 4.811 4.320 -0.000 0.000 0.206 68 K C -0.927 175.681 176.600 0.013 0.000 1.123 68 K CA 0.191 56.486 56.287 0.015 0.000 0.978 68 K CB -0.041 32.465 32.500 0.009 0.000 0.749 68 K HN 0.533 nan 8.250 nan 0.000 0.454 69 I N -0.345 120.235 120.570 0.017 0.000 2.783 69 I HA 0.314 4.484 4.170 -0.000 0.000 0.312 69 I C 0.253 176.376 176.117 0.010 0.000 0.988 69 I CA -0.793 60.516 61.300 0.015 0.000 1.182 69 I CB 1.838 39.851 38.000 0.022 0.000 1.368 69 I HN 0.034 nan 8.210 nan 0.000 0.511 70 S N 2.462 118.165 115.700 0.005 0.000 2.532 70 S HA 0.587 5.057 4.470 -0.000 0.000 0.301 70 S C -0.888 173.702 174.600 -0.017 0.000 1.083 70 S CA -0.579 57.620 58.200 -0.003 0.000 1.025 70 S CB 1.477 64.677 63.200 0.001 0.000 1.056 70 S HN 0.265 nan 8.310 nan 0.000 0.494 71 V N 4.831 124.706 119.914 -0.064 0.000 2.328 71 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 71 V C -0.511 175.416 176.094 -0.280 0.000 1.021 71 V CA -0.675 61.528 62.300 -0.161 0.000 0.838 71 V CB 0.617 32.313 31.823 -0.212 0.000 0.999 71 V HN 0.929 nan 8.190 nan 0.000 0.447 72 H N 4.587 123.518 119.070 -0.231 0.000 2.741 72 H HA 0.342 4.898 4.556 -0.000 0.000 0.282 72 H C 0.363 175.623 175.328 -0.112 0.000 1.122 72 H CA -0.559 55.393 56.048 -0.161 0.000 1.293 72 H CB 0.207 29.962 29.762 -0.012 0.000 1.415 72 H HN 0.651 nan 8.280 nan 0.000 0.472 73 H N 6.767 125.722 119.070 -0.192 0.000 3.392 73 H HA -0.092 4.464 4.556 -0.000 0.000 0.253 73 H C 0.835 176.030 175.328 -0.221 0.000 1.682 73 H CA 0.017 55.983 56.048 -0.137 0.000 1.535 73 H CB -0.442 29.253 29.762 -0.112 0.000 1.823 73 H HN 0.686 nan 8.280 nan 0.000 0.576 74 F N 2.797 122.566 119.950 -0.301 0.000 2.134 74 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 74 F C 2.238 178.028 175.800 -0.016 0.000 1.097 74 F CA 2.320 60.215 58.000 -0.175 0.000 1.264 74 F CB 0.057 39.024 39.000 -0.054 0.000 1.001 74 F HN 0.805 nan 8.300 nan 0.000 0.479 75 H N -2.695 116.477 119.070 0.170 0.000 4.897 75 H HA -0.247 4.309 4.556 -0.000 0.000 0.105 75 H C 0.828 176.192 175.328 0.061 0.000 0.627 75 H CA 0.856 56.954 56.048 0.084 0.000 1.200 75 H CB -2.389 27.381 29.762 0.013 0.000 0.673 75 H HN 0.421 nan 8.280 nan 0.000 0.577 76 G N 1.507 109.981 108.800 -0.543 0.000 2.367 76 G HA2 0.125 4.085 3.960 -0.000 0.000 0.282 76 G HA3 0.125 4.085 3.960 -0.000 0.000 0.282 76 G C 0.839 175.733 174.900 -0.010 0.000 1.140 76 G CA -0.105 44.767 45.100 -0.381 0.000 1.088 76 G HN 0.825 nan 8.290 nan 0.000 0.431 77 N N 2.592 121.288 118.700 -0.006 0.000 2.680 77 N HA -0.133 4.607 4.740 -0.000 0.000 0.197 77 N C 0.876 176.419 175.510 0.055 0.000 1.288 77 N CA 0.475 53.551 53.050 0.044 0.000 0.924 77 N CB 0.061 38.567 38.487 0.032 0.000 1.025 77 N HN 0.509 nan 8.380 nan 0.000 0.447 78 N N 0.748 119.491 118.700 0.072 0.000 2.216 78 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 78 N C 0.164 175.731 175.510 0.096 0.000 1.017 78 N CA 0.783 53.882 53.050 0.081 0.000 0.861 78 N CB -0.002 38.532 38.487 0.078 0.000 0.986 78 N HN -0.020 nan 8.380 nan 0.000 0.428 79 V N 1.520 121.530 119.914 0.160 0.000 6.125 79 V HA -0.190 3.930 4.120 -0.000 0.000 0.281 79 V C -0.096 175.957 176.094 -0.067 0.000 0.591 79 V CA 0.654 62.950 62.300 -0.008 0.000 0.617 79 V CB -1.528 30.231 31.823 -0.106 0.000 0.336 79 V HN 0.411 nan 8.190 nan 0.000 0.650 80 D N 0.181 120.611 120.400 0.050 0.000 2.347 80 D HA 0.013 4.653 4.640 -0.000 0.000 0.213 80 D C 1.836 178.086 176.300 -0.084 0.000 0.985 80 D CA 0.714 54.740 54.000 0.044 0.000 0.879 80 D CB 0.465 41.363 40.800 0.164 0.000 0.919 80 D HN 0.629 nan 8.370 nan 0.000 0.526 81 L N 1.004 121.985 121.223 -0.403 0.000 2.187 81 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 81 L C 2.115 178.783 176.870 -0.337 0.000 1.100 81 L CA 1.507 56.033 54.840 -0.523 0.000 0.765 81 L CB -0.401 40.976 42.059 -1.136 0.000 0.904 81 L HN -0.008 nan 8.230 nan 0.000 0.437 82 G N -2.330 106.302 108.800 -0.280 0.000 2.534 82 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 82 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 82 G C 1.395 176.263 174.900 -0.053 0.000 1.128 82 G CA 0.887 45.899 45.100 -0.147 0.000 0.784 82 G HN 0.408 nan 8.290 nan 0.000 0.542 83 T N 1.461 115.976 114.554 -0.064 0.000 2.746 83 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 83 T C 2.792 177.462 174.700 -0.050 0.000 1.039 83 T CA 1.447 63.519 62.100 -0.046 0.000 1.142 83 T CB -0.201 68.651 68.868 -0.027 0.000 0.866 83 T HN 0.363 nan 8.240 nan 0.000 0.444 84 A N 0.086 122.871 122.820 -0.059 0.000 1.872 84 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 84 A C 2.576 180.128 177.584 -0.054 0.000 1.187 84 A CA 1.032 53.038 52.037 -0.053 0.000 0.614 84 A CB -1.136 17.828 19.000 -0.060 0.000 0.826 84 A HN 0.579 nan 8.150 nan 0.000 0.442 85 C N -0.967 118.305 119.300 -0.046 0.000 2.500 85 C HA 0.438 4.898 4.460 -0.000 0.000 0.273 85 C C 1.312 176.358 174.990 0.093 0.000 1.428 85 C CA 0.879 59.904 59.018 0.012 0.000 1.766 85 C CB -1.497 26.234 27.740 -0.016 0.000 1.817 85 C HN 1.157 nan 8.230 nan 0.000 0.543 86 G N 1.009 109.831 108.800 0.037 0.000 3.353 86 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.682 86 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.682 86 G C -0.005 174.883 174.900 -0.019 0.000 1.192 86 G CA -0.093 44.963 45.100 -0.072 0.000 1.111 86 G HN 0.176 nan 8.290 nan 0.000 0.493 87 K N 1.672 121.993 120.400 -0.133 0.000 2.504 87 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 87 K C 1.723 178.368 176.600 0.075 0.000 1.036 87 K CA 1.058 57.323 56.287 -0.037 0.000 0.984 87 K CB -0.427 32.031 32.500 -0.071 0.000 0.788 87 K HN 0.785 nan 8.250 nan 0.000 0.488 88 Y N -0.908 119.411 120.300 0.033 0.000 2.365 88 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 88 Y C 0.250 176.188 175.900 0.063 0.000 1.162 88 Y CA -0.145 57.961 58.100 0.011 0.000 1.260 88 Y CB -0.321 38.111 38.460 -0.046 0.000 0.976 88 Y HN -0.030 nan 8.280 nan 0.000 0.548 89 Y N 3.376 123.730 120.300 0.090 0.000 2.577 89 Y HA -0.108 4.441 4.550 -0.000 0.000 0.340 89 Y C 1.539 177.454 175.900 0.025 0.000 1.238 89 Y CA -0.875 57.243 58.100 0.029 0.000 1.905 89 Y CB -0.044 38.396 38.460 -0.033 0.000 1.790 89 Y HN 0.233 nan 8.280 nan 0.000 0.422 90 R N 0.726 121.356 120.500 0.218 0.000 2.193 90 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 90 R C 0.195 176.550 176.300 0.092 0.000 1.055 90 R CA 0.508 56.682 56.100 0.125 0.000 0.995 90 R CB -0.596 29.763 30.300 0.098 0.000 0.893 90 R HN 0.355 nan 8.270 nan 0.000 0.459 91 V N -0.280 119.709 119.914 0.124 0.000 2.841 91 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 91 V C -1.689 174.406 176.094 0.002 0.000 1.090 91 V CA -0.997 61.344 62.300 0.068 0.000 0.930 91 V CB 2.044 33.924 31.823 0.095 0.000 1.014 91 V HN 0.325 nan 8.190 nan 0.000 0.425 92 C N 7.093 126.304 119.300 -0.148 0.000 2.607 92 C HA 0.743 5.203 4.460 -0.000 0.000 0.350 92 C C -0.583 174.306 174.990 -0.168 0.000 1.101 92 C CA -0.654 58.129 59.018 -0.392 0.000 1.282 92 C CB -0.005 27.229 27.740 -0.842 0.000 1.825 92 C HN 1.245 nan 8.230 nan 0.000 0.460 93 C N 8.048 127.314 119.300 -0.057 0.000 2.322 93 C HA 0.847 5.307 4.460 -0.000 0.000 0.324 93 C C -1.161 173.835 174.990 0.011 0.000 1.249 93 C CA -0.357 58.672 59.018 0.020 0.000 1.453 93 C CB 0.093 27.906 27.740 0.121 0.000 2.145 93 C HN 0.931 nan 8.230 nan 0.000 0.466 94 L N 6.134 127.351 121.223 -0.010 0.000 2.410 94 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 94 L C -0.354 176.531 176.870 0.025 0.000 0.983 94 L CA 0.322 55.161 54.840 -0.000 0.000 0.822 94 L CB 2.348 44.368 42.059 -0.064 0.000 1.285 94 L HN 0.778 nan 8.230 nan 0.000 0.409 95 S N 5.639 121.369 115.700 0.050 0.000 2.501 95 S HA 0.754 5.223 4.470 -0.000 0.000 0.301 95 S C -0.632 174.009 174.600 0.070 0.000 1.096 95 S CA -0.670 57.558 58.200 0.046 0.000 1.063 95 S CB 1.715 64.933 63.200 0.030 0.000 1.042 95 S HN 0.424 nan 8.310 nan 0.000 0.494 96 I N 2.990 123.590 120.570 0.050 0.000 2.406 96 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 96 I C -0.574 175.557 176.117 0.023 0.000 0.999 96 I CA -0.549 60.782 61.300 0.051 0.000 1.124 96 I CB 1.055 39.078 38.000 0.039 0.000 1.289 96 I HN 0.490 nan 8.210 nan 0.000 0.441 97 L N 3.694 124.923 121.223 0.009 0.000 2.183 97 L HA 0.436 4.776 4.340 -0.000 0.000 0.253 97 L C -0.320 176.530 176.870 -0.034 0.000 1.048 97 L CA -0.846 53.982 54.840 -0.019 0.000 0.890 97 L CB 0.468 42.503 42.059 -0.040 0.000 1.476 97 L HN 0.381 nan 8.230 nan 0.000 0.455 98 D N 1.861 122.234 120.400 -0.045 0.000 3.465 98 D HA -0.043 4.597 4.640 -0.000 0.000 0.252 98 D C -1.889 174.376 176.300 -0.058 0.000 1.399 98 D CA 0.068 54.040 54.000 -0.047 0.000 0.946 98 D CB -0.024 40.745 40.800 -0.051 0.000 1.183 98 D HN 0.273 nan 8.370 nan 0.000 0.622 99 P HA 0.121 nan 4.420 nan 0.000 0.255 99 P C 0.676 177.958 177.300 -0.030 0.000 1.248 99 P CA 0.117 63.199 63.100 -0.031 0.000 0.807 99 P CB 0.614 32.314 31.700 0.000 0.000 1.150 100 G N -0.215 108.566 108.800 -0.031 0.000 2.248 100 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.263 100 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.263 100 G C -0.281 174.611 174.900 -0.014 0.000 1.082 100 G CA 0.311 45.397 45.100 -0.023 0.000 0.863 100 G HN 0.463 nan 8.290 nan 0.000 0.495 101 D N -1.776 118.616 120.400 -0.013 0.000 2.918 101 D HA 0.598 5.238 4.640 -0.000 0.000 0.342 101 D C -0.236 176.059 176.300 -0.009 0.000 1.403 101 D CA 1.148 55.143 54.000 -0.008 0.000 0.776 101 D CB 0.392 41.190 40.800 -0.004 0.000 1.365 101 D HN 1.183 nan 8.370 nan 0.000 0.468 102 S N 0.138 115.834 115.700 -0.007 0.000 3.718 102 S HA 0.009 4.479 4.470 -0.000 0.000 0.561 102 S C -0.146 174.449 174.600 -0.008 0.000 0.522 102 S CA 0.694 58.890 58.200 -0.007 0.000 1.181 102 S CB -1.441 61.754 63.200 -0.008 0.000 0.607 102 S HN 0.479 nan 8.310 nan 0.000 0.904 103 D N 2.452 122.847 120.400 -0.008 0.000 2.347 103 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 103 D C 2.001 178.294 176.300 -0.012 0.000 0.985 103 D CA -0.008 53.987 54.000 -0.009 0.000 0.879 103 D CB -0.109 40.686 40.800 -0.007 0.000 0.919 103 D HN 0.600 nan 8.370 nan 0.000 0.526 104 I N 1.632 122.194 120.570 -0.013 0.000 2.208 104 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 104 I C 2.104 178.204 176.117 -0.027 0.000 1.097 104 I CA 1.031 62.319 61.300 -0.020 0.000 1.363 104 I CB -0.176 37.812 38.000 -0.019 0.000 1.051 104 I HN -0.063 nan 8.210 nan 0.000 0.413 105 I N 0.348 120.906 120.570 -0.021 0.000 2.315 105 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 105 I C 2.556 178.662 176.117 -0.018 0.000 1.117 105 I CA 1.198 62.486 61.300 -0.021 0.000 1.404 105 I CB -0.512 37.480 38.000 -0.013 0.000 1.071 105 I HN 0.138 nan 8.210 nan 0.000 0.419 106 S N 0.515 116.206 115.700 -0.014 0.000 2.368 106 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 106 S C 2.070 176.662 174.600 -0.012 0.000 1.030 106 S CA 1.949 60.142 58.200 -0.011 0.000 0.999 106 S CB -0.531 62.664 63.200 -0.008 0.000 0.844 106 S HN 0.484 nan 8.310 nan 0.000 0.459 107 T N 0.824 115.369 114.554 -0.016 0.000 2.720 107 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 107 T C 1.807 176.494 174.700 -0.022 0.000 1.037 107 T CA 1.760 63.850 62.100 -0.017 0.000 1.144 107 T CB -0.473 68.382 68.868 -0.021 0.000 0.864 107 T HN 0.416 nan 8.240 nan 0.000 0.444 108 T N 0.837 115.371 114.554 -0.033 0.000 3.163 108 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 108 T C 1.587 176.274 174.700 -0.021 0.000 1.056 108 T CA 0.198 62.273 62.100 -0.041 0.000 0.947 108 T CB -0.458 68.355 68.868 -0.091 0.000 1.016 108 T HN 0.301 nan 8.240 nan 0.000 0.554 109 T N 1.525 116.072 114.554 -0.012 0.000 3.023 109 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 109 T C 1.151 175.852 174.700 0.003 0.000 1.093 109 T CA 1.240 63.338 62.100 -0.003 0.000 1.129 109 T CB -0.200 68.667 68.868 -0.003 0.000 0.899 109 T HN 0.606 nan 8.240 nan 0.000 0.491 110 T N 1.178 115.733 114.554 0.001 0.000 2.845 110 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 110 T C 0.429 175.135 174.700 0.010 0.000 0.980 110 T CA -0.224 61.879 62.100 0.006 0.000 1.071 110 T CB 0.155 nan 68.868 nan 0.000 0.941 110 T HN 0.273 nan 8.240 nan 0.000 0.487 111 T N 0.514 115.079 114.554 0.019 0.000 2.754 111 T HA 0.722 5.072 4.350 -0.000 0.000 0.286 111 T C 0.411 175.125 174.700 0.023 0.000 0.997 111 T CA 0.533 62.650 62.100 0.028 0.000 0.982 111 T CB -0.061 nan 68.868 nan 0.000 1.027 111 T HN 1.229 nan 8.240 nan 0.000 0.529 112 Q N 0.000 119.818 119.800 0.029 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 112 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 112 Q CB 0.000 nan 28.738 nan 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481