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 2e12_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKYAPHVYT EQAQIATLEH WVKLLDGQER VRIELDDGSM IAGTVAVRPT DATA SEQUENCE IQTYRDEQER EGSNGQLRID HLDASQEPQW IWMDRIVAVH PMP 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 P HA 0.523 nan 4.420 nan 0.000 0.288 2 P C -1.779 175.527 177.300 0.010 0.000 1.267 2 P CA -0.487 62.581 63.100 -0.054 0.000 0.815 2 P CB 0.899 32.481 31.700 -0.197 0.000 0.989 3 K N 2.038 122.435 120.400 -0.005 0.000 2.183 3 K HA 0.395 4.715 4.320 0.001 0.000 0.274 3 K C -0.840 175.841 176.600 0.134 0.000 1.009 3 K CA -0.515 55.896 56.287 0.207 0.000 0.888 3 K CB 0.868 33.571 32.500 0.338 0.000 1.078 3 K HN 0.380 nan 8.250 nan 0.000 0.459 4 Y N 0.622 121.029 120.300 0.177 0.000 2.387 4 Y HA 0.511 5.062 4.550 0.000 0.000 0.336 4 Y C 0.185 176.032 175.900 -0.088 0.000 1.067 4 Y CA -0.705 57.429 58.100 0.057 0.000 1.114 4 Y CB 1.959 40.416 38.460 -0.006 0.000 1.208 4 Y HN 0.628 nan 8.280 nan 0.000 0.458 5 A N 3.911 126.617 122.820 -0.189 0.000 2.454 5 A HA 0.599 4.919 4.320 0.001 0.000 0.302 5 A C -2.066 175.149 177.584 -0.615 0.000 1.079 5 A CA -1.793 49.794 52.037 -0.749 0.000 0.731 5 A CB 1.345 19.653 19.000 -1.154 0.000 1.299 5 A HN 0.509 nan 8.150 nan 0.000 0.413 6 P HA -0.096 nan 4.420 nan 0.000 0.218 6 P C -0.121 176.694 177.300 -0.808 0.000 1.148 6 P CA 1.698 64.415 63.100 -0.639 0.000 0.822 6 P CB -0.052 31.337 31.700 -0.518 0.000 0.784 7 H N -2.292 116.511 119.070 -0.444 0.000 3.012 7 H HA 0.509 5.065 4.556 0.001 0.000 0.367 7 H C -0.655 174.421 175.328 -0.419 0.000 1.211 7 H CA -0.987 54.837 56.048 -0.373 0.000 1.139 7 H CB 2.052 31.637 29.762 -0.296 0.000 1.838 7 H HN -0.209 nan 8.280 nan 0.000 0.550 8 V N -0.911 118.758 119.914 -0.408 0.000 3.049 8 V HA 0.666 4.787 4.120 0.001 0.000 0.309 8 V C -1.545 174.194 176.094 -0.593 0.000 1.148 8 V CA -0.946 61.160 62.300 -0.323 0.000 0.990 8 V CB 1.767 33.532 31.823 -0.096 0.000 1.039 8 V HN 0.698 nan 8.190 nan 0.000 0.430 9 Y N 1.007 121.355 120.300 0.080 0.000 2.446 9 Y HA 0.713 5.264 4.550 0.001 0.000 0.345 9 Y C 1.129 177.057 175.900 0.045 0.000 0.984 9 Y CA -0.107 58.028 58.100 0.060 0.000 1.058 9 Y CB 2.749 41.247 38.460 0.062 0.000 1.220 9 Y HN 0.861 nan 8.280 nan 0.000 0.455 10 T N -3.166 111.487 114.554 0.165 0.000 3.004 10 T HA 0.195 4.545 4.350 0.001 0.000 0.266 10 T C 0.005 174.755 174.700 0.083 0.000 0.986 10 T CA -0.220 61.938 62.100 0.097 0.000 0.902 10 T CB 0.125 69.023 68.868 0.051 0.000 1.118 10 T HN 0.403 nan 8.240 nan 0.000 0.522 11 E N 1.958 122.220 120.200 0.104 0.000 2.289 11 E HA 0.270 4.621 4.350 0.001 0.000 0.278 11 E C 1.195 177.818 176.600 0.039 0.000 1.032 11 E CA -0.390 56.048 56.400 0.064 0.000 0.854 11 E CB 0.909 30.650 29.700 0.067 0.000 1.046 11 E HN -0.004 nan 8.360 nan 0.000 0.409 12 Q N 3.027 122.837 119.800 0.017 0.000 2.308 12 Q HA -0.204 4.136 4.340 0.001 0.000 0.209 12 Q C 1.461 177.446 176.000 -0.025 0.000 0.985 12 Q CA 1.535 57.337 55.803 -0.002 0.000 0.881 12 Q CB -0.392 28.342 28.738 -0.007 0.000 0.917 12 Q HN 0.630 nan 8.270 nan 0.000 0.443 13 A N 0.216 123.020 122.820 -0.027 0.000 1.929 13 A HA -0.160 4.161 4.320 0.001 0.000 0.216 13 A C 2.020 179.552 177.584 -0.087 0.000 1.176 13 A CA 1.122 53.126 52.037 -0.056 0.000 0.628 13 A CB -0.136 18.838 19.000 -0.044 0.000 0.816 13 A HN 0.198 nan 8.150 nan 0.000 0.444 14 Q N -0.205 119.553 119.800 -0.071 0.000 2.187 14 Q HA 0.147 4.487 4.340 0.001 0.000 0.199 14 Q C 1.804 177.734 176.000 -0.117 0.000 0.957 14 Q CA 0.971 56.691 55.803 -0.138 0.000 0.857 14 Q CB -0.325 28.315 28.738 -0.163 0.000 0.929 14 Q HN 0.746 nan 8.270 nan 0.000 0.453 15 I N -0.170 120.374 120.570 -0.043 0.000 2.353 15 I HA -0.199 3.972 4.170 0.001 0.000 0.248 15 I C 2.028 178.108 176.117 -0.063 0.000 1.119 15 I CA 0.872 62.161 61.300 -0.018 0.000 1.417 15 I CB -0.371 37.638 38.000 0.015 0.000 1.078 15 I HN 0.128 nan 8.210 nan 0.000 0.421 16 A N 1.209 123.976 122.820 -0.088 0.000 1.902 16 A HA -0.227 4.094 4.320 0.001 0.000 0.217 16 A C 2.478 179.941 177.584 -0.202 0.000 1.181 16 A CA 2.494 54.460 52.037 -0.118 0.000 0.623 16 A CB -1.161 17.768 19.000 -0.118 0.000 0.818 16 A HN 0.525 nan 8.150 nan 0.000 0.443 17 T N -1.201 113.192 114.554 -0.269 0.000 2.701 17 T HA -0.097 4.254 4.350 0.001 0.000 0.263 17 T C 1.861 176.219 174.700 -0.570 0.000 1.040 17 T CA 1.417 63.222 62.100 -0.491 0.000 1.147 17 T CB -0.737 67.887 68.868 -0.407 0.000 0.865 17 T HN 0.271 nan 8.240 nan 0.000 0.426 18 L N 0.929 121.993 121.223 -0.265 0.000 2.081 18 L HA -0.124 4.216 4.340 0.001 0.000 0.212 18 L C 3.022 179.877 176.870 -0.026 0.000 1.080 18 L CA 1.867 56.665 54.840 -0.070 0.000 0.754 18 L CB -0.620 41.459 42.059 0.033 0.000 0.893 18 L HN 0.412 nan 8.230 nan 0.000 0.433 19 E N -1.331 118.834 120.200 -0.058 0.000 2.107 19 E HA -0.230 4.120 4.350 0.001 0.000 0.191 19 E C 2.010 178.608 176.600 -0.003 0.000 0.982 19 E CA 0.817 57.212 56.400 -0.009 0.000 0.809 19 E CB -0.063 29.631 29.700 -0.009 0.000 0.756 19 E HN 0.471 nan 8.360 nan 0.000 0.459 20 H N -0.324 118.626 119.070 -0.201 0.000 2.423 20 H HA -0.121 4.435 4.556 0.001 0.000 0.297 20 H C 1.462 176.797 175.328 0.012 0.000 1.075 20 H CA 1.601 57.538 56.048 -0.185 0.000 1.342 20 H CB -0.229 29.302 29.762 -0.386 0.000 1.395 20 H HN 0.248 nan 8.280 nan 0.000 0.530 21 W N -0.362 120.890 121.300 -0.080 0.000 2.363 21 W HA -0.159 4.501 4.660 0.000 0.000 0.296 21 W C 2.364 178.801 176.519 -0.136 0.000 1.212 21 W CA 0.698 57.963 57.345 -0.133 0.000 1.260 21 W CB -0.107 29.321 29.460 -0.053 0.000 1.131 21 W HN 0.039 nan 8.180 nan 0.000 0.530 22 V N 0.848 120.855 119.914 0.156 0.000 2.343 22 V HA -0.310 3.810 4.120 0.001 0.000 0.247 22 V C 2.334 178.434 176.094 0.009 0.000 1.051 22 V CA 1.614 63.955 62.300 0.068 0.000 1.036 22 V CB -0.810 31.048 31.823 0.058 0.000 0.654 22 V HN 0.095 nan 8.190 nan 0.000 0.451 23 K N 0.026 120.410 120.400 -0.026 0.000 2.211 23 K HA -0.068 4.252 4.320 0.001 0.000 0.204 23 K C 1.779 178.330 176.600 -0.080 0.000 1.047 23 K CA 1.282 57.534 56.287 -0.058 0.000 0.935 23 K CB -0.331 32.121 32.500 -0.080 0.000 0.728 23 K HN 0.442 nan 8.250 nan 0.000 0.452 24 L N 0.185 121.348 121.223 -0.100 0.000 2.607 24 L HA 0.135 4.475 4.340 0.001 0.000 0.228 24 L C 0.866 177.700 176.870 -0.060 0.000 1.123 24 L CA 0.027 54.818 54.840 -0.082 0.000 0.890 24 L CB 0.181 42.187 42.059 -0.089 0.000 1.103 24 L HN -0.057 nan 8.230 nan 0.000 0.468 25 L N 0.133 121.330 121.223 -0.044 0.000 2.999 25 L HA 0.268 4.608 4.340 0.001 0.000 0.263 25 L C -0.270 176.570 176.870 -0.051 0.000 1.320 25 L CA -0.443 54.361 54.840 -0.059 0.000 0.913 25 L CB 0.376 42.398 42.059 -0.061 0.000 1.296 25 L HN -0.025 nan 8.230 nan 0.000 0.546 26 D N 0.985 121.359 120.400 -0.044 0.000 2.400 26 D HA 0.120 4.761 4.640 0.001 0.000 0.238 26 D C 0.808 177.080 176.300 -0.047 0.000 1.157 26 D CA 0.282 54.260 54.000 -0.037 0.000 0.889 26 D CB 1.430 42.213 40.800 -0.028 0.000 1.199 26 D HN 0.282 nan 8.370 nan 0.000 0.436 27 G N 2.291 111.066 108.800 -0.043 0.000 2.224 27 G HA2 0.070 4.030 3.960 0.001 0.000 0.239 27 G HA3 0.070 4.030 3.960 0.001 0.000 0.239 27 G C 0.201 175.070 174.900 -0.051 0.000 1.240 27 G CA -0.051 45.019 45.100 -0.051 0.000 0.896 27 G HN 0.597 nan 8.290 nan 0.000 0.496 28 Q N -1.000 118.762 119.800 -0.064 0.000 2.374 28 Q HA -0.196 4.144 4.340 0.001 0.000 0.218 28 Q C 0.492 176.459 176.000 -0.054 0.000 0.691 28 Q CA 1.825 57.593 55.803 -0.059 0.000 1.340 28 Q CB -1.320 27.393 28.738 -0.042 0.000 1.498 28 Q HN 0.891 nan 8.270 nan 0.000 0.739 29 E N 0.752 120.918 120.200 -0.057 0.000 2.331 29 E HA 0.288 4.639 4.350 0.001 0.000 0.272 29 E C -0.325 176.240 176.600 -0.057 0.000 1.036 29 E CA -0.127 56.244 56.400 -0.049 0.000 0.864 29 E CB 0.648 30.320 29.700 -0.046 0.000 1.035 29 E HN 0.065 nan 8.360 nan 0.000 0.408 30 R N 2.571 123.045 120.500 -0.043 0.000 2.234 30 R HA 0.422 4.762 4.340 0.001 0.000 0.324 30 R C -0.643 175.634 176.300 -0.040 0.000 1.054 30 R CA -0.511 55.563 56.100 -0.043 0.000 0.912 30 R CB 0.705 30.989 30.300 -0.026 0.000 1.030 30 R HN 0.436 nan 8.270 nan 0.000 0.455 31 V N -0.179 119.703 119.914 -0.053 0.000 3.206 31 V HA 0.638 4.759 4.120 0.001 0.000 0.305 31 V C -0.941 175.124 176.094 -0.048 0.000 1.257 31 V CA -1.283 60.988 62.300 -0.049 0.000 1.057 31 V CB 2.340 34.115 31.823 -0.081 0.000 1.075 31 V HN 0.710 nan 8.190 nan 0.000 0.443 32 R N 0.769 121.249 120.500 -0.034 0.000 2.534 32 R HA 0.823 5.164 4.340 0.001 0.000 0.301 32 R C -1.393 174.868 176.300 -0.065 0.000 0.961 32 R CA -0.652 55.432 56.100 -0.028 0.000 0.871 32 R CB 1.734 32.041 30.300 0.012 0.000 1.170 32 R HN 0.861 nan 8.270 nan 0.000 0.446 33 I N 2.540 123.054 120.570 -0.094 0.000 2.474 33 I HA 0.297 4.468 4.170 0.001 0.000 0.294 33 I C -0.229 175.816 176.117 -0.121 0.000 1.005 33 I CA -0.733 60.472 61.300 -0.159 0.000 1.113 33 I CB 2.161 40.044 38.000 -0.195 0.000 1.289 33 I HN 0.451 nan 8.210 nan 0.000 0.436 34 E N 6.343 126.452 120.200 -0.152 0.000 2.134 34 E HA 0.526 4.876 4.350 0.001 0.000 0.278 34 E C -1.122 175.411 176.600 -0.113 0.000 0.959 34 E CA -0.569 55.776 56.400 -0.091 0.000 0.783 34 E CB 2.005 31.676 29.700 -0.049 0.000 1.095 34 E HN 0.388 nan 8.360 nan 0.000 0.399 35 L N 2.267 123.452 121.223 -0.063 0.000 2.344 35 L HA 0.196 4.536 4.340 0.001 0.000 0.272 35 L C 1.091 177.953 176.870 -0.013 0.000 1.035 35 L CA -0.717 54.096 54.840 -0.044 0.000 0.807 35 L CB 1.059 43.103 42.059 -0.024 0.000 1.237 35 L HN 0.577 nan 8.230 nan 0.000 0.442 36 D N -0.804 119.597 120.400 0.002 0.000 2.378 36 D HA -0.169 4.472 4.640 0.001 0.000 0.227 36 D C 0.673 176.982 176.300 0.016 0.000 1.012 36 D CA 0.389 54.398 54.000 0.015 0.000 0.905 36 D CB -0.198 40.614 40.800 0.021 0.000 0.895 36 D HN 0.596 nan 8.370 nan 0.000 0.532 37 D N -1.413 118.996 120.400 0.016 0.000 2.395 37 D HA 0.162 4.802 4.640 0.001 0.000 0.213 37 D C 1.587 177.896 176.300 0.016 0.000 1.110 37 D CA 0.364 54.376 54.000 0.019 0.000 0.835 37 D CB 0.017 40.832 40.800 0.025 0.000 0.965 37 D HN 0.269 nan 8.370 nan 0.000 0.505 38 G N 0.753 109.560 108.800 0.012 0.000 2.241 38 G HA2 -0.311 3.650 3.960 0.001 0.000 0.244 38 G HA3 -0.311 3.650 3.960 0.001 0.000 0.244 38 G C 0.537 175.441 174.900 0.007 0.000 0.998 38 G CA 0.452 45.558 45.100 0.011 0.000 0.621 38 G HN 0.790 nan 8.290 nan 0.000 0.519 39 S N 0.009 115.713 115.700 0.007 0.000 2.634 39 S HA 0.802 5.272 4.470 0.001 0.000 0.261 39 S C -0.074 174.524 174.600 -0.005 0.000 1.271 39 S CA 0.746 58.948 58.200 0.005 0.000 0.985 39 S CB 1.411 64.618 63.200 0.011 0.000 0.968 39 S HN 1.654 nan 8.310 nan 0.000 0.568 40 M N 0.258 119.855 119.600 -0.005 0.000 2.365 40 M HA 0.612 5.092 4.480 0.001 0.000 0.288 40 M C -1.277 175.017 176.300 -0.009 0.000 1.152 40 M CA -0.619 54.671 55.300 -0.016 0.000 0.948 40 M CB 1.002 33.596 32.600 -0.010 0.000 1.729 40 M HN 0.774 nan 8.290 nan 0.000 0.487 41 I N 2.047 122.603 120.570 -0.023 0.000 2.530 41 I HA 1.015 5.186 4.170 0.001 0.000 0.297 41 I C -1.312 174.792 176.117 -0.022 0.000 1.011 41 I CA -0.635 60.660 61.300 -0.009 0.000 1.107 41 I CB 1.720 39.707 38.000 -0.021 0.000 1.285 41 I HN 1.108 nan 8.210 nan 0.000 0.436 42 A N 4.701 127.531 122.820 0.016 0.000 2.401 42 A HA 0.997 5.317 4.320 0.001 0.000 0.310 42 A C -0.332 177.270 177.584 0.029 0.000 1.075 42 A CA 0.113 52.154 52.037 0.006 0.000 0.746 42 A CB 1.582 20.594 19.000 0.020 0.000 1.277 42 A HN 1.147 nan 8.150 nan 0.000 0.425 43 G N -0.551 108.228 108.800 -0.035 0.000 2.367 43 G HA2 0.484 4.444 3.960 0.001 0.000 0.272 43 G HA3 0.484 4.444 3.960 0.001 0.000 0.272 43 G C -0.912 173.921 174.900 -0.112 0.000 1.271 43 G CA 0.084 45.140 45.100 -0.073 0.000 0.893 43 G HN 1.043 nan 8.290 nan 0.000 0.485 44 T N 0.756 115.217 114.554 -0.155 0.000 2.794 44 T HA 0.528 4.878 4.350 0.001 0.000 0.280 44 T C 0.235 174.828 174.700 -0.178 0.000 0.987 44 T CA -0.330 61.690 62.100 -0.132 0.000 0.993 44 T CB 1.796 70.606 68.868 -0.095 0.000 0.939 44 T HN 0.705 nan 8.240 nan 0.000 0.449 45 V N 3.739 123.561 119.914 -0.153 0.000 2.425 45 V HA 0.120 4.240 4.120 0.001 0.000 0.276 45 V C 1.629 177.623 176.094 -0.168 0.000 1.017 45 V CA 0.143 62.340 62.300 -0.172 0.000 1.062 45 V CB -0.394 31.351 31.823 -0.131 0.000 0.997 45 V HN 1.169 nan 8.190 nan 0.000 0.476 46 A N 4.983 127.669 122.820 -0.222 0.000 1.883 46 A HA 0.059 4.380 4.320 0.001 0.000 0.217 46 A C 0.963 178.462 177.584 -0.141 0.000 1.186 46 A CA 1.949 53.870 52.037 -0.192 0.000 0.624 46 A CB 0.093 18.934 19.000 -0.265 0.000 0.822 46 A HN 0.855 nan 8.150 nan 0.000 0.444 47 V N -1.112 118.711 119.914 -0.151 0.000 2.969 47 V HA 0.419 4.540 4.120 0.001 0.000 0.304 47 V C -0.343 175.700 176.094 -0.084 0.000 1.192 47 V CA -1.037 61.208 62.300 -0.092 0.000 0.962 47 V CB 1.830 33.615 31.823 -0.063 0.000 1.045 47 V HN 0.559 nan 8.190 nan 0.000 0.428 48 R N 6.907 127.376 120.500 -0.050 0.000 2.480 48 R HA 0.217 4.558 4.340 0.001 0.000 0.303 48 R C -2.181 174.107 176.300 -0.020 0.000 0.985 48 R CA -0.591 55.488 56.100 -0.036 0.000 1.051 48 R CB 0.696 30.985 30.300 -0.018 0.000 0.935 48 R HN 0.632 nan 8.270 nan 0.000 0.410 49 P HA 0.127 nan 4.420 nan 0.000 0.276 49 P C -1.066 176.263 177.300 0.048 0.000 1.252 49 P CA -0.312 62.798 63.100 0.016 0.000 0.802 49 P CB 1.300 33.006 31.700 0.009 0.000 1.035 50 T N -1.758 112.844 114.554 0.079 0.000 2.900 50 T HA 0.520 4.870 4.350 0.001 0.000 0.295 50 T C -0.071 174.702 174.700 0.122 0.000 1.044 50 T CA -0.864 61.286 62.100 0.082 0.000 0.995 50 T CB 0.798 69.705 68.868 0.066 0.000 1.072 50 T HN 0.111 nan 8.240 nan 0.000 0.473 51 I N 2.664 123.299 120.570 0.109 0.000 2.395 51 I HA 0.394 4.565 4.170 0.001 0.000 0.289 51 I C 0.484 176.659 176.117 0.096 0.000 1.023 51 I CA -0.161 61.224 61.300 0.142 0.000 1.350 51 I CB 0.789 38.860 38.000 0.118 0.000 1.409 51 I HN 0.819 nan 8.210 nan 0.000 0.507 52 Q N 3.167 123.029 119.800 0.104 0.000 2.882 52 Q HA 0.531 4.872 4.340 0.001 0.000 0.315 52 Q C -0.776 175.123 176.000 -0.169 0.000 1.004 52 Q CA -0.893 54.855 55.803 -0.092 0.000 0.777 52 Q CB 1.823 30.399 28.738 -0.271 0.000 1.506 52 Q HN 0.493 nan 8.270 nan 0.000 0.489 53 T N 0.884 115.247 114.554 -0.319 0.000 2.795 53 T HA 0.591 4.941 4.350 0.001 0.000 0.282 53 T C -1.274 173.157 174.700 -0.448 0.000 0.980 53 T CA -0.194 61.762 62.100 -0.239 0.000 1.012 53 T CB 0.196 68.978 68.868 -0.144 0.000 0.936 53 T HN 0.269 nan 8.240 nan 0.000 0.457 54 Y N 0.553 120.842 120.300 -0.018 0.000 2.705 54 Y HA 0.639 5.189 4.550 0.000 0.000 0.332 54 Y C 0.428 176.223 175.900 -0.175 0.000 1.157 54 Y CA -1.423 56.628 58.100 -0.082 0.000 1.091 54 Y CB 1.685 40.133 38.460 -0.021 0.000 1.301 54 Y HN 0.323 nan 8.280 nan 0.000 0.488 55 R N 0.861 121.287 120.500 -0.124 0.000 2.670 55 R HA 0.352 4.692 4.340 0.001 0.000 0.289 55 R C -1.467 174.748 176.300 -0.142 0.000 0.965 55 R CA -0.939 55.007 56.100 -0.256 0.000 0.899 55 R CB 1.740 31.672 30.300 -0.613 0.000 1.173 55 R HN 0.762 nan 8.270 nan 0.000 0.456 56 D N -0.062 120.302 120.400 -0.060 0.000 2.529 56 D HA -0.001 4.639 4.640 0.001 0.000 0.273 56 D C 0.722 177.081 176.300 0.099 0.000 1.197 56 D CA -0.651 53.330 54.000 -0.032 0.000 1.070 56 D CB 0.511 41.235 40.800 -0.127 0.000 1.134 56 D HN 0.526 nan 8.370 nan 0.000 0.590 57 E N -1.033 119.180 120.200 0.022 0.000 2.160 57 E HA -0.261 4.090 4.350 0.001 0.000 0.195 57 E C 1.508 178.124 176.600 0.026 0.000 0.991 57 E CA 1.033 57.446 56.400 0.022 0.000 0.810 57 E CB 0.028 29.695 29.700 -0.055 0.000 0.742 57 E HN 0.455 nan 8.360 nan 0.000 0.466 58 Q N -0.304 119.496 119.800 0.000 0.000 2.482 58 Q HA -0.057 4.284 4.340 0.001 0.000 0.209 58 Q C -0.404 175.608 176.000 0.021 0.000 0.961 58 Q CA 0.371 56.174 55.803 -0.001 0.000 0.945 58 Q CB 0.497 29.223 28.738 -0.021 0.000 1.012 58 Q HN 0.185 nan 8.270 nan 0.000 0.515 59 E N -0.657 119.576 120.200 0.056 0.000 2.957 59 E HA -0.186 4.165 4.350 0.001 0.000 0.287 59 E C -0.786 175.812 176.600 -0.004 0.000 0.976 59 E CA 0.654 57.089 56.400 0.059 0.000 0.907 59 E CB -1.530 28.210 29.700 0.067 0.000 1.456 59 E HN 0.459 nan 8.360 nan 0.000 0.421 60 R N 0.842 121.327 120.500 -0.024 0.000 2.349 60 R HA 0.421 4.762 4.340 0.001 0.000 0.299 60 R C 0.499 176.767 176.300 -0.054 0.000 1.027 60 R CA -0.320 55.758 56.100 -0.037 0.000 0.958 60 R CB 1.208 31.483 30.300 -0.041 0.000 1.047 60 R HN 0.045 nan 8.270 nan 0.000 0.468 61 E N 0.750 120.922 120.200 -0.047 0.000 2.266 61 E HA 0.493 4.844 4.350 0.001 0.000 0.277 61 E C -0.044 176.544 176.600 -0.020 0.000 1.018 61 E CA -0.544 55.830 56.400 -0.044 0.000 0.840 61 E CB 1.911 31.584 29.700 -0.046 0.000 1.082 61 E HN 0.762 nan 8.360 nan 0.000 0.395 62 G N 0.826 109.630 108.800 0.006 0.000 2.548 62 G HA2 0.310 4.270 3.960 0.001 0.000 0.301 62 G HA3 0.310 4.270 3.960 0.001 0.000 0.301 62 G C -1.116 173.852 174.900 0.113 0.000 1.349 62 G CA -0.598 44.527 45.100 0.041 0.000 0.792 62 G HN 0.369 nan 8.290 nan 0.000 0.481 63 S N 0.003 115.807 115.700 0.174 0.000 2.617 63 S HA 0.845 5.316 4.470 0.001 0.000 0.283 63 S C -0.039 174.799 174.600 0.397 0.000 1.189 63 S CA -0.583 57.764 58.200 0.246 0.000 1.036 63 S CB 1.616 64.931 63.200 0.191 0.000 1.014 63 S HN 0.760 nan 8.310 nan 0.000 0.522 64 N N -0.840 118.136 118.700 0.460 0.000 3.413 64 N HA 0.502 5.243 4.740 0.001 0.000 0.273 64 N C -1.385 174.469 175.510 0.573 0.000 1.458 64 N CA -0.155 53.213 53.050 0.529 0.000 0.860 64 N CB 1.099 39.895 38.487 0.515 0.000 1.556 64 N HN 0.851 nan 8.380 nan 0.000 0.475 65 G N -0.054 109.072 108.800 0.544 0.000 2.646 65 G HA2 0.554 4.515 3.960 0.001 0.000 0.291 65 G HA3 0.554 4.515 3.960 0.001 0.000 0.291 65 G C -1.968 173.072 174.900 0.234 0.000 1.445 65 G CA -0.430 44.920 45.100 0.416 0.000 0.814 65 G HN 0.406 nan 8.290 nan 0.000 0.495 66 Q N -0.333 119.512 119.800 0.074 0.000 2.333 66 Q HA 0.598 4.938 4.340 0.001 0.000 0.267 66 Q C -1.290 174.712 176.000 0.004 0.000 1.012 66 Q CA -0.809 54.924 55.803 -0.117 0.000 0.824 66 Q CB 3.007 31.610 28.738 -0.225 0.000 1.290 66 Q HN 0.436 nan 8.270 nan 0.000 0.449 67 L N 2.215 123.383 121.223 -0.092 0.000 2.341 67 L HA 0.541 4.882 4.340 0.001 0.000 0.278 67 L C -1.184 175.393 176.870 -0.489 0.000 1.005 67 L CA -0.302 54.402 54.840 -0.225 0.000 0.818 67 L CB 1.627 43.589 42.059 -0.162 0.000 1.259 67 L HN 0.556 nan 8.230 nan 0.000 0.418 68 R N 5.617 125.650 120.500 -0.778 0.000 2.387 68 R HA 0.650 4.991 4.340 0.001 0.000 0.314 68 R C -1.594 174.334 176.300 -0.621 0.000 0.958 68 R CA -0.689 54.743 56.100 -1.113 0.000 0.846 68 R CB 1.022 30.305 30.300 -1.695 0.000 1.147 68 R HN 0.617 nan 8.270 nan 0.000 0.447 69 I N 3.769 124.026 120.570 -0.522 0.000 2.465 69 I HA 0.378 4.548 4.170 0.001 0.000 0.291 69 I C -0.520 175.300 176.117 -0.496 0.000 1.014 69 I CA -0.711 60.329 61.300 -0.434 0.000 1.093 69 I CB 1.775 39.543 38.000 -0.387 0.000 1.267 69 I HN 0.650 nan 8.210 nan 0.000 0.431 70 D N 4.726 124.858 120.400 -0.447 0.000 2.450 70 D HA 0.748 5.388 4.640 0.001 0.000 0.238 70 D C -0.371 175.692 176.300 -0.396 0.000 1.020 70 D CA -0.126 53.654 54.000 -0.366 0.000 1.010 70 D CB 1.914 42.619 40.800 -0.158 0.000 1.342 70 D HN 0.591 nan 8.370 nan 0.000 0.530 71 H N -1.617 117.420 119.070 -0.055 0.000 3.365 71 H HA 0.412 4.969 4.556 0.000 0.000 0.287 71 H C -0.608 174.702 175.328 -0.031 0.000 1.597 71 H CA -0.738 55.284 56.048 -0.043 0.000 1.192 71 H CB 0.910 30.648 29.762 -0.041 0.000 1.829 71 H HN 0.276 nan 8.280 nan 0.000 0.739 72 L N -0.920 120.370 121.223 0.113 0.000 3.099 72 L HA 0.237 4.577 4.340 0.001 0.000 0.165 72 L C 1.201 178.039 176.870 -0.053 0.000 1.151 72 L CA 1.567 56.419 54.840 0.019 0.000 0.878 72 L CB -0.035 42.035 42.059 0.018 0.000 1.615 72 L HN 0.722 nan 8.230 nan 0.000 0.545 73 D N 0.390 120.756 120.400 -0.057 0.000 2.162 73 D HA 0.013 4.653 4.640 0.001 0.000 0.205 73 D C 1.972 178.192 176.300 -0.134 0.000 0.964 73 D CA 1.515 55.470 54.000 -0.075 0.000 0.847 73 D CB 0.323 41.098 40.800 -0.042 0.000 0.988 73 D HN 0.387 nan 8.370 nan 0.000 0.480 74 A N -0.000 122.715 122.820 -0.174 0.000 1.901 74 A HA -0.295 4.025 4.320 0.001 0.000 0.227 74 A C 2.287 179.708 177.584 -0.272 0.000 1.551 74 A CA 3.541 55.441 52.037 -0.229 0.000 0.769 74 A CB -1.193 17.630 19.000 -0.294 0.000 0.845 74 A HN 0.408 nan 8.150 nan 0.000 0.481 75 S N -3.222 112.192 115.700 -0.477 0.000 2.700 75 S HA 0.301 4.771 4.470 0.001 0.000 0.272 75 S C 0.274 174.726 174.600 -0.246 0.000 1.052 75 S CA 0.935 58.962 58.200 -0.288 0.000 1.317 75 S CB -0.157 62.925 63.200 -0.197 0.000 1.212 75 S HN 0.694 nan 8.310 nan 0.000 0.675 76 Q N 0.584 120.176 119.800 -0.346 0.000 0.390 76 Q HA -0.160 4.180 4.340 0.001 0.000 0.296 76 Q C -1.246 174.757 176.000 0.006 0.000 1.087 76 Q CA 1.123 56.859 55.803 -0.113 0.000 0.275 76 Q CB -1.019 27.685 28.738 -0.056 0.000 5.572 76 Q HN 0.705 nan 8.270 nan 0.000 0.308 77 E N -0.273 119.968 120.200 0.069 0.000 7.423 77 E HA -0.153 4.198 4.350 0.001 0.000 0.390 77 E C -2.375 174.322 176.600 0.161 0.000 0.628 77 E CA 0.473 56.932 56.400 0.099 0.000 1.042 77 E CB -0.560 29.185 29.700 0.075 0.000 0.940 77 E HN 0.359 nan 8.360 nan 0.000 0.271 78 P HA -0.046 nan 4.420 nan 0.000 0.272 78 P C -0.694 176.632 177.300 0.043 0.000 1.223 78 P CA 0.326 63.445 63.100 0.032 0.000 0.784 78 P CB 0.657 32.366 31.700 0.015 0.000 0.923 79 Q N 1.404 121.155 119.800 -0.082 0.000 2.356 79 Q HA 0.369 4.709 4.340 0.001 0.000 0.270 79 Q C -1.279 174.631 176.000 -0.151 0.000 1.058 79 Q CA -0.382 55.407 55.803 -0.023 0.000 0.802 79 Q CB 1.703 30.431 28.738 -0.017 0.000 1.303 79 Q HN 0.475 nan 8.270 nan 0.000 0.444 80 W N 2.560 123.808 121.300 -0.088 0.000 2.529 80 W HA 0.636 5.296 4.660 0.000 0.000 0.321 80 W C -0.352 176.072 176.519 -0.158 0.000 1.047 80 W CA -0.238 57.017 57.345 -0.150 0.000 1.216 80 W CB 1.228 30.579 29.460 -0.181 0.000 1.357 80 W HN 0.444 nan 8.180 nan 0.000 0.489 81 I N 1.747 122.316 120.570 -0.002 0.000 2.769 81 I HA 0.356 4.527 4.170 0.001 0.000 0.298 81 I C -0.998 175.072 176.117 -0.078 0.000 1.128 81 I CA -1.208 60.087 61.300 -0.008 0.000 1.031 81 I CB 1.849 39.850 38.000 0.000 0.000 1.235 81 I HN 0.269 nan 8.210 nan 0.000 0.423 82 W N 4.896 126.254 121.300 0.097 0.000 2.287 82 W HA 0.331 4.991 4.660 0.000 0.000 0.313 82 W C 1.256 177.826 176.519 0.085 0.000 1.267 82 W CA -0.437 56.967 57.345 0.097 0.000 1.201 82 W CB 0.759 30.275 29.460 0.094 0.000 1.196 82 W HN 0.461 nan 8.180 nan 0.000 0.536 83 M N 1.912 121.689 119.600 0.295 0.000 2.460 83 M HA -0.190 4.290 4.480 0.001 0.000 0.263 83 M C 1.616 178.055 176.300 0.232 0.000 1.071 83 M CA 1.186 56.614 55.300 0.212 0.000 1.096 83 M CB -0.259 32.474 32.600 0.222 0.000 1.408 83 M HN 0.443 nan 8.290 nan 0.000 0.463 84 D N -0.107 120.454 120.400 0.268 0.000 2.378 84 D HA -0.145 4.495 4.640 0.001 0.000 0.222 84 D C 1.458 177.824 176.300 0.111 0.000 0.980 84 D CA 0.721 54.815 54.000 0.157 0.000 0.907 84 D CB -0.407 40.545 40.800 0.253 0.000 0.899 84 D HN 0.273 nan 8.370 nan 0.000 0.527 85 R N 0.161 120.734 120.500 0.123 0.000 2.297 85 R HA 0.271 4.612 4.340 0.001 0.000 0.197 85 R C 0.744 177.054 176.300 0.017 0.000 0.943 85 R CA -0.221 55.919 56.100 0.067 0.000 1.038 85 R CB 0.197 30.548 30.300 0.085 0.000 0.957 85 R HN 0.316 nan 8.270 nan 0.000 0.484 86 I N 0.948 121.511 120.570 -0.011 0.000 2.474 86 I HA -0.014 4.156 4.170 0.001 0.000 0.287 86 I C 1.290 177.367 176.117 -0.065 0.000 1.048 86 I CA -0.102 61.086 61.300 -0.187 0.000 1.383 86 I CB 1.651 39.299 38.000 -0.586 0.000 1.412 86 I HN -0.245 nan 8.210 nan 0.000 0.531 87 V N 4.883 124.716 119.914 -0.134 0.000 3.484 87 V HA 0.414 4.534 4.120 0.001 0.000 0.252 87 V C 0.414 176.496 176.094 -0.020 0.000 1.282 87 V CA 0.371 62.694 62.300 0.037 0.000 1.104 87 V CB 0.522 32.363 31.823 0.030 0.000 0.868 87 V HN 0.836 nan 8.190 nan 0.000 0.457 88 A N -0.416 122.197 122.820 -0.344 0.000 2.605 88 A HA 0.753 5.073 4.320 0.001 0.000 0.294 88 A C -1.696 175.515 177.584 -0.620 0.000 1.062 88 A CA -0.346 51.453 52.037 -0.396 0.000 0.682 88 A CB 1.991 20.922 19.000 -0.114 0.000 1.278 88 A HN 0.035 nan 8.150 nan 0.000 0.410 89 V N 3.716 123.219 119.914 -0.686 0.000 2.524 89 V HA 0.498 4.618 4.120 0.001 0.000 0.297 89 V C -1.174 174.599 176.094 -0.535 0.000 1.035 89 V CA -0.524 61.458 62.300 -0.529 0.000 0.867 89 V CB 1.604 33.150 31.823 -0.461 0.000 1.004 89 V HN 0.921 nan 8.190 nan 0.000 0.426 90 H N 5.267 124.291 119.070 -0.076 0.000 2.538 90 H HA 0.528 5.084 4.556 0.000 0.000 0.353 90 H C -2.508 172.797 175.328 -0.037 0.000 1.109 90 H CA -1.722 54.306 56.048 -0.033 0.000 1.192 90 H CB 3.096 32.845 29.762 -0.022 0.000 1.555 90 H HN 0.386 nan 8.280 nan 0.000 0.518 91 P HA 0.077 nan 4.420 nan 0.000 0.277 91 P C 0.633 177.955 177.300 0.036 0.000 1.271 91 P CA -0.319 62.804 63.100 0.039 0.000 0.795 91 P CB 1.685 33.405 31.700 0.033 0.000 1.101 92 M N -3.560 116.048 119.600 0.014 0.000 2.960 92 M HA -0.090 4.390 4.480 0.001 0.000 0.197 92 M C -2.264 174.038 176.300 0.003 0.000 0.614 92 M CA 1.485 56.790 55.300 0.007 0.000 0.753 92 M CB -2.946 29.659 32.600 0.009 0.000 2.701 92 M HN 0.404 nan 8.290 nan 0.000 0.285 93 P HA 0.000 nan 4.420 nan 0.000 0.216 93 P CA 0.000 63.101 63.100 0.001 0.000 0.800 93 P CB 0.000 31.703 31.700 0.005 0.000 0.726