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 2ba2_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTRYVTHKQL DEKLKNFVTK TEFKEFQTVV MESFAVQNQN IDAQGEQIKE DATA SEQUENCE LQVEQKAQGK TLQLILEALQ GINKRLDNLE S 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 5 G C 0.000 174.838 174.900 -0.104 0.000 0.946 5 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 6 T N 0.307 114.784 114.554 -0.128 0.000 3.098 6 T HA 0.009 4.328 4.350 -0.052 0.000 0.266 6 T C 2.201 176.814 174.700 -0.145 0.000 1.145 6 T CA 1.439 63.482 62.100 -0.096 0.000 1.092 6 T CB -0.126 68.701 68.868 -0.069 0.000 0.908 6 T HN 0.228 nan 8.240 nan 0.000 0.526 7 R N -0.528 119.787 120.500 -0.308 0.000 2.276 7 R HA 0.262 4.571 4.340 -0.052 0.000 0.196 7 R C -0.235 175.926 176.300 -0.232 0.000 0.961 7 R CA 0.154 56.070 56.100 -0.307 0.000 1.024 7 R CB -0.199 29.851 30.300 -0.418 0.000 0.940 7 R HN 0.405 nan 8.270 nan 0.000 0.480 8 Y N -0.453 119.829 120.300 -0.030 0.000 2.335 8 Y HA 0.312 4.830 4.550 -0.053 0.000 0.323 8 Y C 0.665 176.534 175.900 -0.052 0.000 1.224 8 Y CA -1.986 56.088 58.100 -0.043 0.000 1.241 8 Y CB 0.717 39.147 38.460 -0.050 0.000 1.235 8 Y HN -0.356 nan 8.280 nan 0.000 0.492 9 V N 2.673 122.664 119.914 0.128 0.000 2.461 9 V HA 0.245 4.334 4.120 -0.052 0.000 0.275 9 V C 0.351 176.412 176.094 -0.055 0.000 1.047 9 V CA -0.789 61.524 62.300 0.022 0.000 0.955 9 V CB 0.767 32.588 31.823 -0.002 0.000 0.988 9 V HN 0.941 nan 8.190 nan 0.000 0.471 10 T N 1.241 115.762 114.554 -0.056 0.000 2.874 10 T HA 0.253 4.572 4.350 -0.052 0.000 0.281 10 T C 1.194 175.815 174.700 -0.132 0.000 0.994 10 T CA -0.440 61.588 62.100 -0.120 0.000 1.015 10 T CB 0.738 69.590 68.868 -0.026 0.000 1.028 10 T HN 0.618 nan 8.240 nan 0.000 0.523 11 H N 0.135 119.211 119.070 0.010 0.000 2.387 11 H HA -0.025 4.500 4.556 -0.053 0.000 0.299 11 H C 2.083 177.417 175.328 0.010 0.000 1.099 11 H CA 1.300 57.351 56.048 0.005 0.000 1.315 11 H CB -0.010 29.753 29.762 0.001 0.000 1.380 11 H HN 0.477 nan 8.280 nan 0.000 0.513 12 K N 1.499 121.971 120.400 0.120 0.000 2.097 12 K HA -0.094 4.195 4.320 -0.052 0.000 0.205 12 K C 2.004 178.635 176.600 0.052 0.000 1.050 12 K CA 0.978 57.310 56.287 0.075 0.000 0.938 12 K CB 0.057 32.593 32.500 0.060 0.000 0.718 12 K HN 0.460 nan 8.250 nan 0.000 0.442 13 Q N 0.214 120.035 119.800 0.036 0.000 2.167 13 Q HA -0.132 4.177 4.340 -0.052 0.000 0.202 13 Q C 2.010 178.030 176.000 0.033 0.000 0.970 13 Q CA 0.956 56.776 55.803 0.029 0.000 0.855 13 Q CB -0.110 28.639 28.738 0.018 0.000 0.911 13 Q HN 0.120 nan 8.270 nan 0.000 0.438 14 L N 1.307 122.547 121.223 0.028 0.000 2.027 14 L HA -0.171 4.138 4.340 -0.052 0.000 0.206 14 L C 1.382 178.278 176.870 0.043 0.000 1.074 14 L CA 1.972 56.828 54.840 0.025 0.000 0.745 14 L CB -0.489 41.582 42.059 0.021 0.000 0.898 14 L HN 0.046 nan 8.230 nan 0.000 0.433 15 D N -0.347 120.085 120.400 0.054 0.000 2.123 15 D HA -0.241 4.367 4.640 -0.052 0.000 0.196 15 D C 2.088 178.423 176.300 0.059 0.000 0.992 15 D CA 1.555 55.588 54.000 0.055 0.000 0.833 15 D CB -0.003 40.828 40.800 0.053 0.000 0.954 15 D HN 0.612 nan 8.370 nan 0.000 0.455 16 E N 0.415 120.648 120.200 0.055 0.000 2.072 16 E HA -0.176 4.143 4.350 -0.052 0.000 0.191 16 E C 1.680 178.327 176.600 0.077 0.000 0.985 16 E CA 0.966 57.398 56.400 0.055 0.000 0.801 16 E CB 0.258 29.984 29.700 0.043 0.000 0.750 16 E HN -0.046 nan 8.360 nan 0.000 0.452 17 K N 0.448 120.902 120.400 0.091 0.000 2.097 17 K HA -0.099 4.190 4.320 -0.052 0.000 0.206 17 K C 2.173 178.929 176.600 0.260 0.000 1.049 17 K CA 0.849 57.226 56.287 0.151 0.000 0.933 17 K CB -0.398 32.173 32.500 0.119 0.000 0.717 17 K HN 0.311 nan 8.250 nan 0.000 0.442 18 L N 1.026 122.361 121.223 0.186 0.000 2.465 18 L HA -0.079 4.230 4.340 -0.052 0.000 0.224 18 L C 1.992 178.996 176.870 0.224 0.000 1.145 18 L CA 0.725 55.707 54.840 0.236 0.000 0.834 18 L CB -0.275 41.843 42.059 0.097 0.000 0.944 18 L HN 0.143 nan 8.230 nan 0.000 0.451 19 K N 0.912 121.396 120.400 0.140 0.000 2.209 19 K HA -0.155 4.134 4.320 -0.052 0.000 0.204 19 K C 1.021 177.646 176.600 0.041 0.000 1.048 19 K CA 1.560 57.892 56.287 0.076 0.000 0.940 19 K CB -0.282 32.245 32.500 0.045 0.000 0.729 19 K HN 0.501 nan 8.250 nan 0.000 0.451 20 N N -0.254 118.463 118.700 0.029 0.000 2.327 20 N HA 0.091 4.800 4.740 -0.052 0.000 0.231 20 N C -0.663 174.538 175.510 -0.515 0.000 1.130 20 N CA -0.189 52.743 53.050 -0.197 0.000 0.845 20 N CB 0.145 38.479 38.487 -0.254 0.000 1.073 20 N HN -0.104 nan 8.380 nan 0.000 0.496 21 F N -0.785 119.157 119.950 -0.014 0.000 2.611 21 F HA 0.553 5.072 4.527 -0.014 0.000 0.324 21 F C -0.129 175.661 175.800 -0.017 0.000 1.061 21 F CA -1.333 56.655 58.000 -0.020 0.000 0.954 21 F CB 1.571 40.559 39.000 -0.020 0.000 1.301 21 F HN -0.268 nan 8.300 nan 0.000 0.482 22 V N 0.885 120.893 119.914 0.156 0.000 2.427 22 V HA 0.381 4.470 4.120 -0.052 0.000 0.286 22 V C 0.044 176.196 176.094 0.096 0.000 1.034 22 V CA -0.893 61.461 62.300 0.089 0.000 0.893 22 V CB 1.252 33.104 31.823 0.048 0.000 0.982 22 V HN 0.845 nan 8.190 nan 0.000 0.452 23 T N 1.554 116.166 114.554 0.098 0.000 2.899 23 T HA 0.278 4.597 4.350 -0.052 0.000 0.295 23 T C 0.986 175.764 174.700 0.130 0.000 1.033 23 T CA -0.547 61.609 62.100 0.093 0.000 1.084 23 T CB 0.990 69.906 68.868 0.080 0.000 0.979 23 T HN 0.612 nan 8.240 nan 0.000 0.532 24 K N 0.820 121.292 120.400 0.119 0.000 2.103 24 K HA -0.123 4.166 4.320 -0.052 0.000 0.207 24 K C 2.480 179.196 176.600 0.194 0.000 1.048 24 K CA 1.786 58.178 56.287 0.174 0.000 0.930 24 K CB -0.630 31.944 32.500 0.124 0.000 0.716 24 K HN 0.677 nan 8.250 nan 0.000 0.444 25 T N 1.371 116.002 114.554 0.128 0.000 2.652 25 T HA -0.166 4.153 4.350 -0.052 0.000 0.267 25 T C 1.621 176.391 174.700 0.118 0.000 1.039 25 T CA 1.533 63.694 62.100 0.102 0.000 1.153 25 T CB -0.194 68.717 68.868 0.071 0.000 0.863 25 T HN 0.351 nan 8.240 nan 0.000 0.428 26 E N 0.158 120.437 120.200 0.132 0.000 2.058 26 E HA -0.123 4.196 4.350 -0.052 0.000 0.194 26 E C 1.923 178.649 176.600 0.209 0.000 0.997 26 E CA 1.106 57.588 56.400 0.137 0.000 0.801 26 E CB -0.294 29.476 29.700 0.116 0.000 0.746 26 E HN 0.431 nan 8.360 nan 0.000 0.450 27 F N 2.217 122.224 119.950 0.094 0.000 2.102 27 F HA -0.186 4.307 4.527 -0.056 0.000 0.298 27 F C 1.928 177.823 175.800 0.157 0.000 1.105 27 F CA 1.354 59.439 58.000 0.142 0.000 1.239 27 F CB 0.062 39.127 39.000 0.109 0.000 0.991 27 F HN -0.205 nan 8.300 nan 0.000 0.474 28 K N 0.605 121.030 120.400 0.041 0.000 2.057 28 K HA -0.237 4.052 4.320 -0.052 0.000 0.207 28 K C 2.079 178.628 176.600 -0.084 0.000 1.049 28 K CA 1.688 57.923 56.287 -0.086 0.000 0.931 28 K CB -0.891 31.622 32.500 0.023 0.000 0.714 28 K HN 0.512 nan 8.250 nan 0.000 0.440 29 E N 0.000 120.204 120.200 0.006 0.000 2.058 29 E HA -0.198 4.121 4.350 -0.052 0.000 0.194 29 E C 1.927 178.539 176.600 0.021 0.000 0.997 29 E CA 0.929 57.340 56.400 0.018 0.000 0.801 29 E CB -0.175 29.559 29.700 0.057 0.000 0.746 29 E HN 0.200 nan 8.360 nan 0.000 0.450 30 F N 1.712 121.596 119.950 -0.110 0.000 2.102 30 F HA -0.163 4.344 4.527 -0.032 0.000 0.298 30 F C 2.232 177.920 175.800 -0.185 0.000 1.105 30 F CA 1.761 59.688 58.000 -0.121 0.000 1.239 30 F CB -0.409 38.543 39.000 -0.081 0.000 0.991 30 F HN 0.047 nan 8.300 nan 0.000 0.474 31 Q N -0.361 119.184 119.800 -0.425 0.000 2.077 31 Q HA -0.235 4.074 4.340 -0.052 0.000 0.206 31 Q C 2.313 178.108 176.000 -0.341 0.000 0.989 31 Q CA 2.861 58.365 55.803 -0.499 0.000 0.853 31 Q CB -0.659 27.788 28.738 -0.486 0.000 0.907 31 Q HN 0.624 nan 8.270 nan 0.000 0.418 32 T N -1.421 112.995 114.554 -0.229 0.000 2.652 32 T HA -0.135 4.184 4.350 -0.052 0.000 0.267 32 T C 2.009 176.612 174.700 -0.161 0.000 1.039 32 T CA 1.568 63.578 62.100 -0.150 0.000 1.153 32 T CB -0.809 68.004 68.868 -0.093 0.000 0.863 32 T HN 0.074 nan 8.240 nan 0.000 0.428 33 V N 1.407 121.213 119.914 -0.180 0.000 2.407 33 V HA -0.129 3.960 4.120 -0.052 0.000 0.248 33 V C 2.962 178.897 176.094 -0.265 0.000 1.055 33 V CA 1.470 63.667 62.300 -0.171 0.000 1.049 33 V CB -0.792 30.962 31.823 -0.114 0.000 0.662 33 V HN 0.416 nan 8.190 nan 0.000 0.455 34 V N -0.727 118.929 119.914 -0.429 0.000 2.270 34 V HA -0.249 3.840 4.120 -0.052 0.000 0.245 34 V C 2.490 178.390 176.094 -0.323 0.000 1.043 34 V CA 1.861 63.850 62.300 -0.517 0.000 1.014 34 V CB -0.557 30.837 31.823 -0.715 0.000 0.645 34 V HN 0.393 nan 8.190 nan 0.000 0.447 35 M N -0.498 119.020 119.600 -0.137 0.000 2.159 35 M HA -0.135 4.314 4.480 -0.052 0.000 0.263 35 M C 2.091 178.412 176.300 0.035 0.000 1.063 35 M CA 1.417 56.758 55.300 0.067 0.000 1.110 35 M CB -1.281 31.326 32.600 0.012 0.000 1.374 35 M HN 0.429 nan 8.290 nan 0.000 0.411 36 E N -0.407 119.761 120.200 -0.054 0.000 2.150 36 E HA -0.095 4.223 4.350 -0.052 0.000 0.193 36 E C 2.079 178.648 176.600 -0.053 0.000 0.985 36 E CA 1.180 57.555 56.400 -0.043 0.000 0.814 36 E CB 0.080 29.744 29.700 -0.060 0.000 0.752 36 E HN 0.395 nan 8.360 nan 0.000 0.466 37 S N 0.179 115.800 115.700 -0.132 0.000 2.402 37 S HA -0.065 4.374 4.470 -0.052 0.000 0.229 37 S C 1.556 176.085 174.600 -0.118 0.000 1.021 37 S CA 0.676 58.776 58.200 -0.166 0.000 0.974 37 S CB -0.183 62.847 63.200 -0.284 0.000 0.800 37 S HN 0.242 nan 8.310 nan 0.000 0.484 38 F N 1.801 121.714 119.950 -0.062 0.000 2.186 38 F HA -0.123 4.373 4.527 -0.052 0.000 0.299 38 F C 2.591 178.368 175.800 -0.038 0.000 1.090 38 F CA 0.639 58.610 58.000 -0.048 0.000 1.307 38 F CB -0.327 38.640 39.000 -0.055 0.000 1.019 38 F HN 0.201 nan 8.300 nan 0.000 0.489 39 A N -0.063 122.846 122.820 0.148 0.000 1.877 39 A HA -0.159 4.130 4.320 -0.052 0.000 0.216 39 A C 2.274 179.886 177.584 0.047 0.000 1.186 39 A CA 1.898 53.978 52.037 0.073 0.000 0.620 39 A CB -1.198 17.825 19.000 0.038 0.000 0.822 39 A HN 0.163 nan 8.150 nan 0.000 0.443 40 V N 0.153 120.084 119.914 0.028 0.000 2.287 40 V HA -0.282 3.807 4.120 -0.052 0.000 0.248 40 V C 2.735 178.844 176.094 0.024 0.000 1.053 40 V CA 2.084 64.391 62.300 0.012 0.000 1.027 40 V CB -0.797 31.020 31.823 -0.010 0.000 0.646 40 V HN 0.557 nan 8.190 nan 0.000 0.447 41 Q N -0.089 119.737 119.800 0.043 0.000 2.124 41 Q HA -0.167 4.142 4.340 -0.052 0.000 0.202 41 Q C 2.187 178.222 176.000 0.057 0.000 0.977 41 Q CA 1.237 57.074 55.803 0.056 0.000 0.850 41 Q CB -0.662 28.137 28.738 0.100 0.000 0.901 41 Q HN 0.642 nan 8.270 nan 0.000 0.429 42 N N 0.872 119.611 118.700 0.065 0.000 2.104 42 N HA -0.180 4.529 4.740 -0.052 0.000 0.190 42 N C 1.807 177.331 175.510 0.024 0.000 1.024 42 N CA 1.152 54.226 53.050 0.040 0.000 0.853 42 N CB -0.145 38.361 38.487 0.032 0.000 1.008 42 N HN 0.238 nan 8.380 nan 0.000 0.424 43 Q N 1.030 120.843 119.800 0.022 0.000 2.084 43 Q HA 0.005 4.314 4.340 -0.052 0.000 0.202 43 Q C 1.501 177.508 176.000 0.012 0.000 0.978 43 Q CA 1.313 57.124 55.803 0.013 0.000 0.844 43 Q CB -0.111 28.633 28.738 0.010 0.000 0.898 43 Q HN 0.314 nan 8.270 nan 0.000 0.426 44 N N -0.273 118.435 118.700 0.015 0.000 2.106 44 N HA -0.101 4.608 4.740 -0.052 0.000 0.188 44 N C 1.771 177.289 175.510 0.013 0.000 1.029 44 N CA 1.391 54.448 53.050 0.012 0.000 0.848 44 N CB -0.230 38.265 38.487 0.013 0.000 1.007 44 N HN 0.327 nan 8.380 nan 0.000 0.423 45 I N 0.786 121.366 120.570 0.018 0.000 2.226 45 I HA -0.236 3.903 4.170 -0.052 0.000 0.245 45 I C 1.954 178.077 176.117 0.011 0.000 1.100 45 I CA 1.238 62.548 61.300 0.016 0.000 1.374 45 I CB -0.258 37.755 38.000 0.022 0.000 1.057 45 I HN 0.040 nan 8.210 nan 0.000 0.413 46 D N 0.913 121.319 120.400 0.010 0.000 2.144 46 D HA -0.131 4.478 4.640 -0.052 0.000 0.200 46 D C 2.182 178.485 176.300 0.005 0.000 0.978 46 D CA 1.289 55.293 54.000 0.006 0.000 0.833 46 D CB 0.125 40.928 40.800 0.005 0.000 0.961 46 D HN 0.286 nan 8.370 nan 0.000 0.470 47 A N 0.078 122.901 122.820 0.006 0.000 1.902 47 A HA -0.214 4.075 4.320 -0.052 0.000 0.217 47 A C 2.146 179.732 177.584 0.004 0.000 1.181 47 A CA 1.473 53.513 52.037 0.004 0.000 0.623 47 A CB -0.604 18.399 19.000 0.004 0.000 0.818 47 A HN 0.329 nan 8.150 nan 0.000 0.443 48 Q N -0.862 118.941 119.800 0.005 0.000 2.167 48 Q HA -0.076 4.233 4.340 -0.052 0.000 0.202 48 Q C 2.187 178.190 176.000 0.004 0.000 0.970 48 Q CA 0.961 56.767 55.803 0.005 0.000 0.855 48 Q CB -0.377 28.364 28.738 0.006 0.000 0.911 48 Q HN 0.689 nan 8.270 nan 0.000 0.438 49 G N 1.287 110.090 108.800 0.004 0.000 2.422 49 G HA2 -0.309 3.620 3.960 -0.052 0.000 0.218 49 G HA3 -0.309 3.620 3.960 -0.052 0.000 0.218 49 G C 1.222 176.123 174.900 0.002 0.000 1.146 49 G CA 0.854 45.956 45.100 0.003 0.000 0.769 49 G HN 0.376 nan 8.290 nan 0.000 0.547 50 E N -0.027 120.174 120.200 0.002 0.000 2.107 50 E HA -0.115 4.204 4.350 -0.052 0.000 0.191 50 E C 2.509 179.110 176.600 0.001 0.000 0.982 50 E CA 0.727 57.128 56.400 0.001 0.000 0.809 50 E CB -0.076 29.625 29.700 0.001 0.000 0.756 50 E HN 0.566 nan 8.360 nan 0.000 0.459 51 Q N 0.092 119.894 119.800 0.002 0.000 2.119 51 Q HA -0.117 4.192 4.340 -0.052 0.000 0.201 51 Q C 2.256 178.257 176.000 0.002 0.000 0.972 51 Q CA 1.160 56.964 55.803 0.002 0.000 0.847 51 Q CB 0.033 28.772 28.738 0.002 0.000 0.903 51 Q HN 0.399 nan 8.270 nan 0.000 0.433 52 I N 0.534 121.105 120.570 0.002 0.000 2.252 52 I HA -0.258 3.881 4.170 -0.052 0.000 0.245 52 I C 2.340 178.457 176.117 0.001 0.000 1.102 52 I CA 0.927 62.228 61.300 0.002 0.000 1.385 52 I CB -0.117 37.885 38.000 0.002 0.000 1.064 52 I HN 0.069 nan 8.210 nan 0.000 0.414 53 K N 1.427 121.828 120.400 0.001 0.000 2.063 53 K HA -0.203 4.086 4.320 -0.052 0.000 0.208 53 K C 1.886 178.486 176.600 0.001 0.000 1.048 53 K CA 1.613 57.900 56.287 0.001 0.000 0.928 53 K CB -0.102 32.398 32.500 0.000 0.000 0.713 53 K HN 0.309 nan 8.250 nan 0.000 0.442 54 E N -0.093 120.107 120.200 0.001 0.000 2.110 54 E HA -0.156 4.162 4.350 -0.052 0.000 0.193 54 E C 1.974 178.574 176.600 0.001 0.000 0.988 54 E CA 1.162 57.563 56.400 0.001 0.000 0.804 54 E CB -0.095 29.606 29.700 0.001 0.000 0.745 54 E HN 0.268 nan 8.360 nan 0.000 0.458 55 L N 0.758 121.982 121.223 0.001 0.000 2.093 55 L HA -0.212 4.097 4.340 -0.052 0.000 0.208 55 L C 2.517 179.387 176.870 0.001 0.000 1.085 55 L CA 1.127 55.967 54.840 0.001 0.000 0.755 55 L CB -0.259 41.801 42.059 0.001 0.000 0.904 55 L HN 0.149 nan 8.230 nan 0.000 0.435 56 Q N -0.703 119.097 119.800 0.001 0.000 2.050 56 Q HA -0.176 4.132 4.340 -0.052 0.000 0.202 56 Q C 2.346 178.346 176.000 0.000 0.000 0.980 56 Q CA 1.543 57.347 55.803 0.001 0.000 0.840 56 Q CB -0.157 28.581 28.738 0.001 0.000 0.898 56 Q HN 0.335 nan 8.270 nan 0.000 0.424 57 V N 1.181 121.095 119.914 0.000 0.000 2.343 57 V HA -0.226 3.863 4.120 -0.052 0.000 0.247 57 V C 2.169 178.263 176.094 0.000 0.000 1.051 57 V CA 1.649 63.949 62.300 0.000 0.000 1.036 57 V CB -0.457 31.366 31.823 0.000 0.000 0.654 57 V HN 0.309 nan 8.190 nan 0.000 0.451 58 E N -0.199 120.001 120.200 0.000 0.000 2.106 58 E HA -0.237 4.082 4.350 -0.052 0.000 0.192 58 E C 2.232 178.832 176.600 0.000 0.000 0.984 58 E CA 1.300 57.700 56.400 0.000 0.000 0.806 58 E CB -0.177 29.523 29.700 0.000 0.000 0.750 58 E HN 0.700 nan 8.360 nan 0.000 0.458 59 Q N 0.714 120.514 119.800 0.000 0.000 2.119 59 Q HA -0.158 4.151 4.340 -0.052 0.000 0.201 59 Q C 2.208 178.208 176.000 0.000 0.000 0.972 59 Q CA 1.491 57.294 55.803 0.001 0.000 0.847 59 Q CB 0.038 28.776 28.738 0.001 0.000 0.903 59 Q HN 0.050 nan 8.270 nan 0.000 0.433 60 K N -0.321 120.080 120.400 0.000 0.000 2.057 60 K HA -0.117 4.172 4.320 -0.052 0.000 0.206 60 K C 1.933 178.534 176.600 0.000 0.000 1.050 60 K CA 1.087 57.375 56.287 0.000 0.000 0.935 60 K CB -0.199 32.301 32.500 0.000 0.000 0.715 60 K HN 0.213 nan 8.250 nan 0.000 0.439 61 A N 1.273 124.093 122.820 0.000 0.000 1.902 61 A HA -0.203 4.086 4.320 -0.052 0.000 0.217 61 A C 2.033 179.617 177.584 0.000 0.000 1.181 61 A CA 1.565 53.603 52.037 0.000 0.000 0.623 61 A CB -0.533 18.467 19.000 0.000 0.000 0.818 61 A HN 0.503 nan 8.150 nan 0.000 0.443 62 Q N -0.986 118.814 119.800 0.000 0.000 2.172 62 Q HA -0.056 4.253 4.340 -0.052 0.000 0.200 62 Q C 2.163 178.163 176.000 0.000 0.000 0.964 62 Q CA 0.856 56.659 55.803 0.000 0.000 0.855 62 Q CB -0.322 28.416 28.738 0.000 0.000 0.918 62 Q HN 0.703 nan 8.270 nan 0.000 0.444 63 G N 1.380 110.180 108.800 0.000 0.000 2.422 63 G HA2 -0.246 3.683 3.960 -0.052 0.000 0.218 63 G HA3 -0.246 3.683 3.960 -0.052 0.000 0.218 63 G C 1.293 176.193 174.900 0.000 0.000 1.146 63 G CA 0.556 45.656 45.100 0.000 0.000 0.769 63 G HN 0.201 nan 8.290 nan 0.000 0.547 64 K N -0.121 120.279 120.400 0.000 0.000 2.057 64 K HA -0.043 4.246 4.320 -0.052 0.000 0.206 64 K C 2.757 179.357 176.600 0.000 0.000 1.050 64 K CA 1.508 57.795 56.287 0.000 0.000 0.935 64 K CB -0.291 32.209 32.500 0.000 0.000 0.715 64 K HN 0.190 nan 8.250 nan 0.000 0.439 65 T N 2.020 116.574 114.554 0.000 0.000 2.746 65 T HA -0.102 4.217 4.350 -0.052 0.000 0.267 65 T C 1.861 176.561 174.700 0.000 0.000 1.039 65 T CA 1.038 63.138 62.100 0.000 0.000 1.142 65 T CB -0.189 68.679 68.868 0.000 0.000 0.866 65 T HN 0.096 nan 8.240 nan 0.000 0.444 66 L N 0.734 121.957 121.223 0.000 0.000 2.046 66 L HA -0.172 4.137 4.340 -0.052 0.000 0.208 66 L C 2.905 179.776 176.870 0.000 0.000 1.077 66 L CA 1.446 56.286 54.840 0.000 0.000 0.747 66 L CB -0.575 41.484 42.059 0.000 0.000 0.896 66 L HN 0.325 nan 8.230 nan 0.000 0.432 67 Q N -0.312 119.488 119.800 0.000 0.000 2.124 67 Q HA -0.182 4.127 4.340 -0.052 0.000 0.202 67 Q C 2.362 178.362 176.000 0.000 0.000 0.977 67 Q CA 1.207 57.010 55.803 0.000 0.000 0.850 67 Q CB -0.150 28.588 28.738 0.000 0.000 0.901 67 Q HN 0.527 nan 8.270 nan 0.000 0.429 68 L N 0.238 121.461 121.223 0.000 0.000 2.083 68 L HA -0.189 4.120 4.340 -0.052 0.000 0.209 68 L C 2.291 179.161 176.870 0.000 0.000 1.083 68 L CA 0.946 55.786 54.840 0.000 0.000 0.752 68 L CB -0.364 41.695 42.059 0.000 0.000 0.899 68 L HN 0.270 nan 8.230 nan 0.000 0.433 69 I N -0.772 119.798 120.570 0.000 0.000 2.179 69 I HA -0.302 3.837 4.170 -0.052 0.000 0.242 69 I C 2.405 178.522 176.117 0.000 0.000 1.088 69 I CA 0.931 62.231 61.300 0.000 0.000 1.357 69 I CB -0.179 37.821 38.000 0.000 0.000 1.051 69 I HN 0.186 nan 8.210 nan 0.000 0.409 70 L N 0.580 121.804 121.223 0.000 0.000 2.079 70 L HA -0.225 4.084 4.340 -0.052 0.000 0.210 70 L C 2.547 179.417 176.870 0.000 0.000 1.081 70 L CA 1.819 56.659 54.840 0.000 0.000 0.752 70 L CB -0.955 41.104 42.059 0.000 0.000 0.896 70 L HN 0.244 nan 8.230 nan 0.000 0.433 71 E N -0.829 119.371 120.200 0.000 0.000 2.072 71 E HA -0.116 4.203 4.350 -0.052 0.000 0.191 71 E C 2.273 178.873 176.600 0.000 0.000 0.985 71 E CA 1.210 57.610 56.400 0.000 0.000 0.801 71 E CB -0.392 29.308 29.700 0.000 0.000 0.750 71 E HN 0.471 nan 8.360 nan 0.000 0.452 72 A N 1.673 124.493 122.820 0.000 0.000 1.877 72 A HA -0.142 4.147 4.320 -0.052 0.000 0.216 72 A C 2.414 179.998 177.584 0.000 0.000 1.186 72 A CA 1.148 53.185 52.037 0.000 0.000 0.620 72 A CB -0.841 18.159 19.000 0.000 0.000 0.822 72 A HN 0.177 nan 8.150 nan 0.000 0.443 73 L N -0.949 120.274 121.223 0.000 0.000 2.079 73 L HA -0.262 4.047 4.340 -0.052 0.000 0.210 73 L C 2.871 179.741 176.870 0.000 0.000 1.081 73 L CA 1.797 56.638 54.840 0.000 0.000 0.752 73 L CB -0.461 41.598 42.059 0.000 0.000 0.896 73 L HN 0.494 nan 8.230 nan 0.000 0.433 74 Q N 0.369 120.169 119.800 0.000 0.000 2.123 74 Q HA -0.101 4.208 4.340 -0.052 0.000 0.199 74 Q C 2.104 178.104 176.000 0.000 0.000 0.966 74 Q CA 1.854 57.658 55.803 0.000 0.000 0.845 74 Q CB -0.523 28.215 28.738 0.000 0.000 0.907 74 Q HN 0.374 nan 8.270 nan 0.000 0.439 75 G N 0.309 109.109 108.800 0.000 0.000 2.408 75 G HA2 -0.178 3.751 3.960 -0.052 0.000 0.217 75 G HA3 -0.178 3.751 3.960 -0.052 0.000 0.217 75 G C 1.446 176.346 174.900 0.000 0.000 1.150 75 G CA 0.836 45.936 45.100 0.000 0.000 0.776 75 G HN 0.405 nan 8.290 nan 0.000 0.542 76 I N 0.773 121.343 120.570 0.000 0.000 2.163 76 I HA -0.175 3.964 4.170 -0.052 0.000 0.240 76 I C 2.537 178.655 176.117 0.000 0.000 1.081 76 I CA 1.096 62.396 61.300 0.000 0.000 1.353 76 I CB -0.395 37.605 38.000 0.000 0.000 1.054 76 I HN 0.213 nan 8.210 nan 0.000 0.407 77 N N 0.700 119.400 118.700 0.000 0.000 2.205 77 N HA -0.213 4.496 4.740 -0.052 0.000 0.186 77 N C 1.727 177.237 175.510 0.000 0.000 1.015 77 N CA 1.084 54.134 53.050 0.000 0.000 0.862 77 N CB -0.035 38.452 38.487 0.000 0.000 0.986 77 N HN 0.375 nan 8.380 nan 0.000 0.429 78 K N 0.893 121.293 120.400 0.000 0.000 2.103 78 K HA -0.012 4.277 4.320 -0.052 0.000 0.204 78 K C 1.973 178.573 176.600 0.000 0.000 1.052 78 K CA 0.729 57.016 56.287 0.000 0.000 0.945 78 K CB 0.007 32.507 32.500 0.000 0.000 0.722 78 K HN 0.162 nan 8.250 nan 0.000 0.443 79 R N 0.658 121.158 120.500 0.000 0.000 2.148 79 R HA -0.022 4.287 4.340 -0.052 0.000 0.227 79 R C 2.184 178.484 176.300 0.000 0.000 1.103 79 R CA 0.805 56.905 56.100 0.000 0.000 0.983 79 R CB -0.150 30.150 30.300 0.000 0.000 0.874 79 R HN 0.144 nan 8.270 nan 0.000 0.451 80 L N 0.273 121.496 121.223 0.000 0.000 2.131 80 L HA -0.114 4.194 4.340 -0.052 0.000 0.206 80 L C 1.612 178.482 176.870 0.000 0.000 1.087 80 L CA 0.906 55.746 54.840 0.000 0.000 0.767 80 L CB -0.262 41.797 42.059 0.000 0.000 0.917 80 L HN 0.125 nan 8.230 nan 0.000 0.441 81 D N -0.030 120.370 120.400 0.000 0.000 2.117 81 D HA -0.212 4.397 4.640 -0.052 0.000 0.197 81 D C 1.876 178.176 176.300 0.000 0.000 0.987 81 D CA 1.079 55.079 54.000 0.000 0.000 0.829 81 D CB -0.314 40.486 40.800 0.000 0.000 0.961 81 D HN 0.283 nan 8.370 nan 0.000 0.460 82 N N 1.074 119.774 118.700 0.000 0.000 2.120 82 N HA -0.115 4.594 4.740 -0.052 0.000 0.188 82 N C 2.076 177.586 175.510 0.000 0.000 1.024 82 N CA 0.555 53.605 53.050 0.000 0.000 0.852 82 N CB -0.194 38.293 38.487 0.000 0.000 1.003 82 N HN 0.204 nan 8.380 nan 0.000 0.424 83 L N 0.698 121.921 121.223 0.000 0.000 2.093 83 L HA -0.056 4.253 4.340 -0.052 0.000 0.208 83 L C 1.640 178.510 176.870 0.000 0.000 1.085 83 L CA 1.041 55.881 54.840 0.000 0.000 0.755 83 L CB -0.184 41.875 42.059 0.000 0.000 0.904 83 L HN 0.154 nan 8.230 nan 0.000 0.435 84 E N -0.894 119.306 120.200 0.000 0.000 2.489 84 E HA 0.061 4.380 4.350 -0.052 0.000 0.193 84 E C 0.519 177.119 176.600 0.000 0.000 1.057 84 E CA 0.124 56.524 56.400 0.000 0.000 0.866 84 E CB 0.402 30.102 29.700 0.000 0.000 0.916 84 E HN 0.317 nan 8.360 nan 0.000 0.500 85 S N 0.000 115.700 115.700 0.000 0.000 0.000 85 S HA 0.000 4.439 4.470 -0.052 0.000 0.000 85 S CA 0.000 58.200 58.200 0.000 0.000 0.000 85 S CB 0.000 63.200 63.200 0.000 0.000 0.000 85 S HN 0.000 nan 8.310 nan 0.000 0.000