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 1l6l_1_8 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPA 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.581 177.584 -0.005 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 3 K N 0.732 121.129 120.400 -0.005 0.000 3.619 3 K HA -0.185 4.135 4.320 0.000 0.000 0.275 3 K C 0.136 176.732 176.600 -0.007 0.000 0.993 3 K CA 1.629 57.912 56.287 -0.006 0.000 0.787 3 K CB -1.697 30.799 32.500 -0.007 0.000 1.431 3 K HN 0.762 nan 8.250 nan 0.000 0.451 4 E N -0.941 119.255 120.200 -0.006 0.000 3.155 4 E HA 0.058 4.408 4.350 0.000 0.000 0.208 4 E C -1.513 175.083 176.600 -0.006 0.000 1.060 4 E CA 0.075 56.471 56.400 -0.007 0.000 1.522 4 E CB 0.183 29.880 29.700 -0.006 0.000 1.433 4 E HN 0.325 nan 8.360 nan 0.000 0.709 5 P HA -0.155 nan 4.420 nan 0.000 0.222 5 P C 1.579 178.877 177.300 -0.003 0.000 1.147 5 P CA 0.928 64.026 63.100 -0.003 0.000 0.790 5 P CB -0.053 31.646 31.700 -0.002 0.000 0.780 6 C N -0.438 118.859 119.300 -0.005 0.000 2.419 6 C HA -0.032 4.428 4.460 0.000 0.000 0.281 6 C C 2.514 177.498 174.990 -0.010 0.000 1.336 6 C CA 0.745 59.759 59.018 -0.007 0.000 1.770 6 C CB -1.462 26.273 27.740 -0.008 0.000 1.929 6 C HN 0.088 nan 8.230 nan 0.000 0.509 7 V N -0.373 119.534 119.914 -0.012 0.000 3.048 7 V HA 0.086 4.206 4.120 0.000 0.000 0.241 7 V C 2.471 178.558 176.094 -0.011 0.000 1.129 7 V CA 0.870 63.160 62.300 -0.017 0.000 1.128 7 V CB -0.554 31.257 31.823 -0.021 0.000 0.849 7 V HN 0.313 nan 8.190 nan 0.000 0.475 8 E N 1.614 121.810 120.200 -0.006 0.000 2.204 8 E HA -0.153 4.197 4.350 0.000 0.000 0.195 8 E C 2.445 179.049 176.600 0.007 0.000 0.990 8 E CA 1.625 58.024 56.400 -0.001 0.000 0.821 8 E CB -0.312 29.386 29.700 -0.004 0.000 0.750 8 E HN 0.738 nan 8.360 nan 0.000 0.477 9 S N 0.608 116.312 115.700 0.007 0.000 2.402 9 S HA -0.055 4.415 4.470 0.000 0.000 0.229 9 S C 2.094 176.712 174.600 0.030 0.000 1.021 9 S CA 0.571 58.780 58.200 0.015 0.000 0.974 9 S CB -0.440 62.767 63.200 0.012 0.000 0.800 9 S HN 0.191 nan 8.310 nan 0.000 0.484 10 L N 1.133 122.371 121.223 0.025 0.000 2.478 10 L HA 0.091 4.431 4.340 0.000 0.000 0.223 10 L C 2.337 179.256 176.870 0.080 0.000 1.140 10 L CA 0.139 55.003 54.840 0.040 0.000 0.842 10 L CB -0.509 41.547 42.059 -0.004 0.000 0.953 10 L HN 0.216 nan 8.230 nan 0.000 0.452 11 V N -0.113 119.840 119.914 0.066 0.000 2.270 11 V HA -0.265 3.855 4.120 0.000 0.000 0.245 11 V C 2.684 178.868 176.094 0.151 0.000 1.043 11 V CA 2.133 64.494 62.300 0.101 0.000 1.014 11 V CB -0.669 31.183 31.823 0.049 0.000 0.645 11 V HN 0.626 nan 8.190 nan 0.000 0.447 12 S N 0.065 115.822 115.700 0.095 0.000 2.382 12 S HA -0.283 4.187 4.470 0.000 0.000 0.228 12 S C 1.902 176.599 174.600 0.161 0.000 1.027 12 S CA 1.560 59.818 58.200 0.097 0.000 0.991 12 S CB -0.515 62.711 63.200 0.043 0.000 0.823 12 S HN 0.698 nan 8.310 nan 0.000 0.469 13 Q N -0.636 119.251 119.800 0.146 0.000 2.123 13 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 13 Q C 1.905 178.017 176.000 0.187 0.000 0.966 13 Q CA 1.369 57.258 55.803 0.143 0.000 0.845 13 Q CB -0.327 28.480 28.738 0.114 0.000 0.907 13 Q HN 0.697 nan 8.270 nan 0.000 0.439 14 Y N -0.030 120.321 120.300 0.084 0.000 2.314 14 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 14 Y C 1.793 177.752 175.900 0.098 0.000 1.129 14 Y CA 0.745 58.887 58.100 0.071 0.000 1.201 14 Y CB -0.081 38.416 38.460 0.061 0.000 0.999 14 Y HN 0.087 nan 8.280 nan 0.000 0.541 15 F N 0.850 120.834 119.950 0.056 0.000 2.146 15 F HA -0.200 4.327 4.527 0.000 0.000 0.298 15 F C 2.024 177.796 175.800 -0.046 0.000 1.096 15 F CA 1.786 59.783 58.000 -0.005 0.000 1.275 15 F CB -0.363 38.658 39.000 0.035 0.000 1.008 15 F HN 0.011 nan 8.300 nan 0.000 0.480 16 Q N -0.348 119.523 119.800 0.118 0.000 2.482 16 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 16 Q C 1.718 177.675 176.000 -0.071 0.000 0.961 16 Q CA 0.978 56.794 55.803 0.023 0.000 0.945 16 Q CB -0.155 28.650 28.738 0.112 0.000 1.012 16 Q HN 0.400 nan 8.270 nan 0.000 0.515 17 T N 0.001 114.466 114.554 -0.148 0.000 2.639 17 T HA -0.110 4.240 4.350 0.000 0.000 0.261 17 T C 1.872 176.485 174.700 -0.144 0.000 1.053 17 T CA 1.269 63.266 62.100 -0.171 0.000 1.158 17 T CB -0.116 68.564 68.868 -0.314 0.000 0.863 17 T HN 0.093 nan 8.240 nan 0.000 0.413 18 V N 1.705 121.499 119.914 -0.201 0.000 3.041 18 V HA -0.094 4.026 4.120 0.000 0.000 0.260 18 V C 2.662 178.717 176.094 -0.065 0.000 1.105 18 V CA 1.405 63.654 62.300 -0.086 0.000 1.125 18 V CB -1.116 30.630 31.823 -0.129 0.000 0.730 18 V HN 0.563 nan 8.190 nan 0.000 0.479 19 T N -0.006 114.456 114.554 -0.155 0.000 2.720 19 T HA -0.213 4.137 4.350 0.000 0.000 0.268 19 T C 1.590 176.265 174.700 -0.041 0.000 1.037 19 T CA 1.875 63.900 62.100 -0.125 0.000 1.144 19 T CB -0.258 68.532 68.868 -0.131 0.000 0.864 19 T HN 0.535 nan 8.240 nan 0.000 0.444 20 D N -0.587 119.808 120.400 -0.009 0.000 2.249 20 D HA 0.010 4.650 4.640 0.000 0.000 0.205 20 D C 1.700 178.029 176.300 0.048 0.000 0.962 20 D CA 0.431 54.441 54.000 0.017 0.000 0.860 20 D CB -0.108 40.707 40.800 0.025 0.000 0.955 20 D HN 0.459 nan 8.370 nan 0.000 0.505 21 Y N 1.885 122.143 120.300 -0.071 0.000 2.224 21 Y HA -0.127 4.423 4.550 0.000 0.000 0.289 21 Y C 2.380 178.246 175.900 -0.057 0.000 1.146 21 Y CA 1.626 59.688 58.100 -0.063 0.000 1.182 21 Y CB -0.091 38.323 38.460 -0.078 0.000 0.983 21 Y HN -0.082 nan 8.280 nan 0.000 0.524 22 G N 0.021 108.762 108.800 -0.098 0.000 2.443 22 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 22 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 22 G C 1.539 176.346 174.900 -0.153 0.000 1.131 22 G CA 0.728 45.728 45.100 -0.167 0.000 0.775 22 G HN 0.359 nan 8.290 nan 0.000 0.547 23 K N 0.591 120.930 120.400 -0.102 0.000 2.057 23 K HA -0.041 4.279 4.320 0.000 0.000 0.206 23 K C 2.016 178.558 176.600 -0.096 0.000 1.050 23 K CA 1.277 57.518 56.287 -0.077 0.000 0.935 23 K CB -0.087 32.388 32.500 -0.042 0.000 0.715 23 K HN 0.189 nan 8.250 nan 0.000 0.439 24 D N 1.153 121.478 120.400 -0.124 0.000 2.144 24 D HA -0.138 4.502 4.640 0.000 0.000 0.199 24 D C 2.002 178.202 176.300 -0.166 0.000 0.984 24 D CA 1.063 54.988 54.000 -0.125 0.000 0.834 24 D CB -0.034 40.696 40.800 -0.116 0.000 0.955 24 D HN 0.174 nan 8.370 nan 0.000 0.465 25 L N 0.212 121.282 121.223 -0.256 0.000 2.056 25 L HA -0.086 4.255 4.340 0.000 0.000 0.207 25 L C 2.697 179.485 176.870 -0.138 0.000 1.078 25 L CA 0.703 55.405 54.840 -0.231 0.000 0.749 25 L CB -0.341 41.530 42.059 -0.312 0.000 0.901 25 L HN -0.032 nan 8.230 nan 0.000 0.433 26 M N -0.542 118.987 119.600 -0.119 0.000 2.213 26 M HA -0.199 4.281 4.480 0.000 0.000 0.263 26 M C 2.047 178.311 176.300 -0.061 0.000 1.062 26 M CA 1.630 56.883 55.300 -0.078 0.000 1.105 26 M CB -0.396 32.164 32.600 -0.065 0.000 1.385 26 M HN 0.241 nan 8.290 nan 0.000 0.417 27 E N 0.441 120.604 120.200 -0.063 0.000 2.153 27 E HA -0.174 4.176 4.350 0.000 0.000 0.194 27 E C 1.854 178.429 176.600 -0.043 0.000 0.988 27 E CA 1.004 57.376 56.400 -0.046 0.000 0.811 27 E CB -0.030 29.644 29.700 -0.043 0.000 0.746 27 E HN 0.517 nan 8.360 nan 0.000 0.466 28 K N 0.309 120.677 120.400 -0.053 0.000 2.228 28 K HA -0.027 4.293 4.320 0.000 0.000 0.202 28 K C 1.994 178.570 176.600 -0.039 0.000 1.051 28 K CA 0.654 56.914 56.287 -0.045 0.000 0.960 28 K CB 0.272 32.740 32.500 -0.054 0.000 0.743 28 K HN -0.018 nan 8.250 nan 0.000 0.458 29 V N 1.658 121.546 119.914 -0.044 0.000 2.719 29 V HA -0.111 4.009 4.120 0.000 0.000 0.252 29 V C 0.966 177.043 176.094 -0.028 0.000 1.065 29 V CA 1.206 63.484 62.300 -0.036 0.000 1.086 29 V CB -0.312 31.487 31.823 -0.041 0.000 0.700 29 V HN 0.189 nan 8.190 nan 0.000 0.467 30 K N 2.065 122.448 120.400 -0.028 0.000 3.216 30 K HA 0.165 4.485 4.320 0.000 0.000 0.277 30 K C 0.043 176.632 176.600 -0.019 0.000 1.246 30 K CA 0.228 56.502 56.287 -0.022 0.000 1.227 30 K CB -0.207 32.280 32.500 -0.023 0.000 1.487 30 K HN 0.554 nan 8.250 nan 0.000 0.341 31 S N -0.377 115.313 115.700 -0.017 0.000 2.417 31 S HA 0.216 4.686 4.470 0.000 0.000 0.189 31 S C -2.805 171.788 174.600 -0.012 0.000 1.005 31 S CA -1.510 56.681 58.200 -0.014 0.000 1.116 31 S CB 0.553 63.744 63.200 -0.015 0.000 1.343 31 S HN 0.022 nan 8.310 nan 0.000 0.406 32 P HA 0.164 nan 4.420 nan 0.000 0.263 32 P C -0.381 176.916 177.300 -0.005 0.000 1.195 32 P CA 0.142 63.238 63.100 -0.007 0.000 0.762 32 P CB 0.259 31.955 31.700 -0.006 0.000 0.799 33 E N 2.818 123.016 120.200 -0.004 0.000 1.795 33 E HA 0.069 4.419 4.350 0.000 0.000 0.261 33 E C -0.348 176.253 176.600 0.001 0.000 1.238 33 E CA -0.136 56.263 56.400 -0.002 0.000 1.001 33 E CB 0.013 29.712 29.700 -0.001 0.000 1.065 33 E HN 0.290 nan 8.360 nan 0.000 0.418 34 L N 3.614 124.836 121.223 -0.001 0.000 2.280 34 L HA 0.308 4.648 4.340 0.000 0.000 0.287 34 L C -0.434 176.436 176.870 0.000 0.000 1.023 34 L CA -0.028 54.812 54.840 -0.001 0.000 0.819 34 L CB 0.955 43.011 42.059 -0.005 0.000 1.212 34 L HN 0.544 nan 8.230 nan 0.000 0.420 35 Q N 2.721 122.523 119.800 0.003 0.000 3.017 35 Q HA 0.579 4.919 4.340 0.000 0.000 0.299 35 Q C -0.035 175.968 176.000 0.006 0.000 1.046 35 Q CA -0.460 55.346 55.803 0.005 0.000 0.821 35 Q CB 1.741 30.484 28.738 0.009 0.000 1.481 35 Q HN 0.702 nan 8.270 nan 0.000 0.494 36 A N -0.065 122.760 122.820 0.008 0.000 2.348 36 A HA 0.115 4.435 4.320 0.000 0.000 0.224 36 A C 0.080 177.675 177.584 0.019 0.000 1.227 36 A CA 0.338 52.381 52.037 0.009 0.000 0.885 36 A CB 0.269 19.273 19.000 0.007 0.000 0.933 36 A HN 0.528 nan 8.150 nan 0.000 0.506 37 E N -0.764 119.452 120.200 0.027 0.000 2.283 37 E HA 0.606 4.956 4.350 0.000 0.000 0.258 37 E C -0.256 176.384 176.600 0.067 0.000 0.893 37 E CA 0.235 56.663 56.400 0.046 0.000 0.798 37 E CB 1.208 30.932 29.700 0.041 0.000 1.242 37 E HN 0.208 nan 8.360 nan 0.000 0.414 38 A N 4.443 127.326 122.820 0.105 0.000 1.475 38 A HA 0.017 4.337 4.320 0.000 0.000 0.201 38 A C 1.351 179.119 177.584 0.306 0.000 1.981 38 A CA 0.210 52.352 52.037 0.175 0.000 1.612 38 A CB -0.338 18.736 19.000 0.123 0.000 1.532 38 A HN 0.436 nan 8.150 nan 0.000 0.294 39 K N 1.135 121.603 120.400 0.113 0.000 2.283 39 K HA 0.000 4.320 4.320 0.000 0.000 0.202 39 K C 1.949 178.664 176.600 0.191 0.000 1.048 39 K CA 1.671 57.934 56.287 -0.040 0.000 0.948 39 K CB -0.125 32.268 32.500 -0.178 0.000 0.742 39 K HN 0.422 nan 8.250 nan 0.000 0.458 40 S N -0.706 115.110 115.700 0.194 0.000 2.382 40 S HA -0.207 4.263 4.470 0.000 0.000 0.228 40 S C 1.780 176.523 174.600 0.238 0.000 1.027 40 S CA 1.088 59.391 58.200 0.172 0.000 0.991 40 S CB -0.466 62.809 63.200 0.125 0.000 0.823 40 S HN 0.560 nan 8.310 nan 0.000 0.469 41 Y N 0.825 121.248 120.300 0.205 0.000 2.224 41 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 41 Y C 1.611 177.571 175.900 0.099 0.000 1.146 41 Y CA 1.906 60.073 58.100 0.112 0.000 1.182 41 Y CB -0.451 38.031 38.460 0.036 0.000 0.983 41 Y HN 0.371 nan 8.280 nan 0.000 0.524 42 F N 0.570 120.511 119.950 -0.015 0.000 2.216 42 F HA -0.209 4.318 4.527 0.000 0.000 0.300 42 F C 2.193 177.915 175.800 -0.130 0.000 1.085 42 F CA 1.669 59.618 58.000 -0.086 0.000 1.326 42 F CB -0.212 38.790 39.000 0.004 0.000 1.027 42 F HN 0.133 nan 8.300 nan 0.000 0.497 43 E N -0.044 120.223 120.200 0.112 0.000 2.170 43 E HA -0.098 4.252 4.350 0.000 0.000 0.191 43 E C 2.080 178.655 176.600 -0.041 0.000 0.981 43 E CA 0.417 56.835 56.400 0.029 0.000 0.830 43 E CB 0.021 29.746 29.700 0.042 0.000 0.775 43 E HN 0.218 nan 8.360 nan 0.000 0.470 44 K N 0.746 121.100 120.400 -0.077 0.000 2.025 44 K HA -0.055 4.265 4.320 0.000 0.000 0.207 44 K C 2.310 178.801 176.600 -0.182 0.000 1.049 44 K CA 0.816 57.041 56.287 -0.103 0.000 0.933 44 K CB -0.635 31.830 32.500 -0.058 0.000 0.714 44 K HN -0.031 nan 8.250 nan 0.000 0.438 45 S N 1.056 116.535 115.700 -0.369 0.000 2.383 45 S HA -0.094 4.376 4.470 0.000 0.000 0.227 45 S C 1.725 176.209 174.600 -0.193 0.000 1.026 45 S CA 1.259 59.245 58.200 -0.357 0.000 0.981 45 S CB 0.074 62.906 63.200 -0.613 0.000 0.818 45 S HN 0.256 nan 8.310 nan 0.000 0.472 46 K N 0.378 120.684 120.400 -0.156 0.000 2.366 46 K HA 0.100 4.420 4.320 0.000 0.000 0.198 46 K C 2.081 178.645 176.600 -0.059 0.000 1.044 46 K CA 0.533 56.768 56.287 -0.085 0.000 0.973 46 K CB 0.014 32.482 32.500 -0.053 0.000 0.767 46 K HN 0.236 nan 8.250 nan 0.000 0.475 47 E N 1.525 121.688 120.200 -0.061 0.000 2.072 47 E HA -0.179 4.171 4.350 0.000 0.000 0.190 47 E C 1.958 178.535 176.600 -0.037 0.000 0.982 47 E CA 1.201 57.577 56.400 -0.040 0.000 0.803 47 E CB 0.153 29.833 29.700 -0.033 0.000 0.755 47 E HN 0.460 nan 8.360 nan 0.000 0.453 48 Q N 0.068 119.841 119.800 -0.046 0.000 2.364 48 Q HA -0.042 4.298 4.340 0.000 0.000 0.207 48 Q C 2.125 178.105 176.000 -0.034 0.000 0.970 48 Q CA 0.725 56.506 55.803 -0.036 0.000 0.888 48 Q CB -0.304 28.411 28.738 -0.037 0.000 0.951 48 Q HN 0.239 nan 8.270 nan 0.000 0.469 49 L N 0.875 122.075 121.223 -0.040 0.000 2.217 49 L HA -0.082 4.259 4.340 0.000 0.000 0.211 49 L C 2.099 178.953 176.870 -0.027 0.000 1.107 49 L CA 1.214 56.034 54.840 -0.034 0.000 0.783 49 L CB -0.539 41.497 42.059 -0.037 0.000 0.919 49 L HN 0.298 nan 8.230 nan 0.000 0.442 50 T N 0.244 114.783 114.554 -0.025 0.000 2.668 50 T HA -0.090 4.261 4.350 0.000 0.000 0.262 50 T C -0.430 174.257 174.700 -0.021 0.000 1.045 50 T CA 1.288 63.375 62.100 -0.022 0.000 1.152 50 T CB -1.131 67.726 68.868 -0.019 0.000 0.864 50 T HN 0.209 nan 8.240 nan 0.000 0.419 51 P HA 0.023 nan 4.420 nan 0.000 0.222 51 P C 1.612 178.898 177.300 -0.023 0.000 1.147 51 P CA 0.395 63.482 63.100 -0.021 0.000 0.790 51 P CB -0.103 31.586 31.700 -0.018 0.000 0.780 52 L N -0.389 120.821 121.223 -0.022 0.000 2.005 52 L HA -0.107 4.233 4.340 0.000 0.000 0.207 52 L C 1.988 178.844 176.870 -0.023 0.000 1.072 52 L CA 1.962 56.789 54.840 -0.022 0.000 0.744 52 L CB -1.124 40.923 42.059 -0.021 0.000 0.895 52 L HN -0.014 nan 8.230 nan 0.000 0.433 53 I N -0.456 120.100 120.570 -0.023 0.000 2.617 53 I HA -0.189 3.981 4.170 0.000 0.000 0.256 53 I C 1.644 177.746 176.117 -0.026 0.000 1.167 53 I CA 0.721 62.007 61.300 -0.022 0.000 1.469 53 I CB -0.061 37.928 38.000 -0.019 0.000 1.098 53 I HN 0.157 nan 8.210 nan 0.000 0.436 54 K N 0.893 121.276 120.400 -0.028 0.000 2.476 54 K HA 0.013 4.334 4.320 0.000 0.000 0.196 54 K C 1.534 178.109 176.600 -0.041 0.000 1.025 54 K CA 0.049 56.317 56.287 -0.032 0.000 1.138 54 K CB 0.002 32.486 32.500 -0.026 0.000 0.860 54 K HN 0.150 nan 8.250 nan 0.000 0.515 55 K N 1.261 121.634 120.400 -0.044 0.000 2.148 55 K HA 0.012 4.333 4.320 0.000 0.000 0.204 55 K C 1.619 178.167 176.600 -0.087 0.000 1.050 55 K CA 0.882 57.136 56.287 -0.056 0.000 0.942 55 K CB -0.043 32.429 32.500 -0.046 0.000 0.724 55 K HN 0.100 nan 8.250 nan 0.000 0.446 56 A N 0.215 122.986 122.820 -0.082 0.000 2.178 56 A HA -0.054 4.266 4.320 0.000 0.000 0.218 56 A C 2.176 179.687 177.584 -0.122 0.000 1.157 56 A CA 1.651 53.622 52.037 -0.110 0.000 0.689 56 A CB -0.712 18.244 19.000 -0.073 0.000 0.787 56 A HN 0.389 nan 8.150 nan 0.000 0.465 57 G N -1.733 107.013 108.800 -0.090 0.000 2.509 57 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 57 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 57 G C 1.391 176.235 174.900 -0.094 0.000 1.124 57 G CA 1.652 46.707 45.100 -0.075 0.000 0.776 57 G HN 0.507 nan 8.290 nan 0.000 0.547 58 T N -0.190 114.285 114.554 -0.131 0.000 2.955 58 T HA 0.077 4.427 4.350 0.000 0.000 0.251 58 T C 1.382 175.898 174.700 -0.306 0.000 1.002 58 T CA 0.680 62.696 62.100 -0.139 0.000 0.970 58 T CB 0.026 68.845 68.868 -0.080 0.000 1.091 58 T HN 0.509 nan 8.240 nan 0.000 0.495 59 E N 0.945 120.876 120.200 -0.448 0.000 2.511 59 E HA 0.420 4.770 4.350 0.000 0.000 0.214 59 E C 0.580 176.481 176.600 -1.165 0.000 1.062 59 E CA -0.176 55.638 56.400 -0.978 0.000 1.213 59 E CB 0.647 30.041 29.700 -0.511 0.000 1.214 59 E HN 0.360 nan 8.360 nan 0.000 0.441 60 L N -1.154 119.613 121.223 -0.759 0.000 1.645 60 L HA 0.070 4.410 4.340 0.000 0.000 0.177 60 L C 1.237 178.059 176.870 -0.080 0.000 1.266 60 L CA 0.451 55.105 54.840 -0.310 0.000 1.244 60 L CB 0.163 42.130 42.059 -0.154 0.000 2.568 60 L HN 0.072 nan 8.230 nan 0.000 0.502 61 V N 1.189 121.047 119.914 -0.093 0.000 2.323 61 V HA -0.128 3.992 4.120 0.000 0.000 0.244 61 V C 2.093 178.217 176.094 0.049 0.000 1.041 61 V CA 2.094 64.388 62.300 -0.010 0.000 1.025 61 V CB -0.758 31.049 31.823 -0.027 0.000 0.656 61 V HN 0.452 nan 8.190 nan 0.000 0.451 62 N N -0.072 118.659 118.700 0.051 0.000 2.309 62 N HA -0.040 4.700 4.740 0.000 0.000 0.182 62 N C 1.771 177.549 175.510 0.447 0.000 1.018 62 N CA 1.313 54.474 53.050 0.184 0.000 0.876 62 N CB -0.375 38.232 38.487 0.201 0.000 0.972 62 N HN 0.525 nan 8.380 nan 0.000 0.434 63 F N 0.798 120.838 119.950 0.150 0.000 2.186 63 F HA -0.054 4.473 4.527 0.000 0.000 0.299 63 F C 2.294 178.191 175.800 0.162 0.000 1.090 63 F CA 0.028 58.123 58.000 0.158 0.000 1.307 63 F CB -0.078 38.968 39.000 0.077 0.000 1.019 63 F HN 0.011 nan 8.300 nan 0.000 0.489 64 L N -0.635 120.775 121.223 0.311 0.000 2.131 64 L HA -0.222 4.118 4.340 0.000 0.000 0.210 64 L C 2.569 179.527 176.870 0.146 0.000 1.092 64 L CA 1.176 56.136 54.840 0.201 0.000 0.759 64 L CB -0.315 41.821 42.059 0.129 0.000 0.903 64 L HN 0.035 nan 8.230 nan 0.000 0.435 65 S N -1.718 114.043 115.700 0.101 0.000 2.447 65 S HA -0.136 4.334 4.470 0.000 0.000 0.233 65 S C 1.567 176.113 174.600 -0.091 0.000 1.006 65 S CA 0.708 58.893 58.200 -0.025 0.000 0.957 65 S CB -0.211 62.922 63.200 -0.112 0.000 0.773 65 S HN 0.518 nan 8.310 nan 0.000 0.507 66 Y N 0.059 120.367 120.300 0.013 0.000 2.228 66 Y HA 0.157 4.707 4.550 0.000 0.000 0.267 66 Y C 1.966 177.861 175.900 -0.008 0.000 1.072 66 Y CA 1.579 59.633 58.100 -0.076 0.000 1.068 66 Y CB -0.803 37.503 38.460 -0.257 0.000 1.015 66 Y HN 0.190 nan 8.280 nan 0.000 0.474 67 F N -0.638 119.426 119.950 0.190 0.000 2.192 67 F HA -0.280 4.247 4.527 0.000 0.000 0.301 67 F C 2.140 177.977 175.800 0.062 0.000 1.079 67 F CA 0.705 58.758 58.000 0.090 0.000 1.303 67 F CB -0.323 38.708 39.000 0.051 0.000 1.024 67 F HN -0.068 nan 8.300 nan 0.000 0.494 68 V N -0.275 119.789 119.914 0.250 0.000 2.515 68 V HA -0.274 3.846 4.120 0.000 0.000 0.250 68 V C 2.118 178.274 176.094 0.103 0.000 1.058 68 V CA 1.979 64.364 62.300 0.143 0.000 1.064 68 V CB -0.534 31.352 31.823 0.105 0.000 0.675 68 V HN 0.370 nan 8.190 nan 0.000 0.461 69 E N 0.969 121.227 120.200 0.097 0.000 2.015 69 E HA -0.207 4.143 4.350 0.000 0.000 0.191 69 E C 2.147 178.791 176.600 0.074 0.000 0.991 69 E CA 1.735 58.171 56.400 0.059 0.000 0.802 69 E CB -0.157 29.556 29.700 0.022 0.000 0.759 69 E HN 0.705 nan 8.360 nan 0.000 0.447 70 L N -2.142 119.149 121.223 0.113 0.000 2.478 70 L HA 0.300 4.641 4.340 0.000 0.000 0.223 70 L C 1.897 178.827 176.870 0.100 0.000 1.140 70 L CA 1.008 55.914 54.840 0.110 0.000 0.842 70 L CB -0.092 42.053 42.059 0.143 0.000 0.953 70 L HN 0.078 nan 8.230 nan 0.000 0.452 71 G N -0.729 108.135 108.800 0.107 0.000 3.042 71 G HA2 0.124 4.084 3.960 0.000 0.000 0.212 71 G HA3 0.124 4.084 3.960 0.000 0.000 0.212 71 G C 0.938 175.858 174.900 0.034 0.000 1.166 71 G CA 0.682 45.816 45.100 0.056 0.000 0.767 71 G HN 0.389 nan 8.290 nan 0.000 0.546 72 T N -0.173 114.404 114.554 0.039 0.000 2.966 72 T HA 0.002 4.352 4.350 0.000 0.000 0.254 72 T C 2.188 176.901 174.700 0.022 0.000 0.961 72 T CA 0.511 62.626 62.100 0.026 0.000 0.915 72 T CB 0.397 69.281 68.868 0.027 0.000 1.186 72 T HN 0.401 nan 8.240 nan 0.000 0.505 73 Q N 2.316 122.132 119.800 0.027 0.000 2.224 73 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 73 Q C -0.522 175.489 176.000 0.018 0.000 0.970 73 Q CA 1.483 57.299 55.803 0.022 0.000 0.865 73 Q CB -1.907 26.846 28.738 0.025 0.000 0.922 73 Q HN 0.353 nan 8.270 nan 0.000 0.445 74 P HA 0.021 nan 4.420 nan 0.000 0.225 74 P C 0.027 177.332 177.300 0.009 0.000 1.148 74 P CA 1.341 64.449 63.100 0.013 0.000 0.779 74 P CB 0.021 31.729 31.700 0.012 0.000 0.780 75 A N 0.000 122.825 122.820 0.009 0.000 0.000 75 A HA 0.000 4.320 4.320 0.000 0.000 0.000 75 A CA 0.000 52.041 52.037 0.006 0.000 0.000 75 A CB 0.000 19.003 19.000 0.005 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000