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 1kx3_1_B DATA FIRST_RESID 21 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.093 176.094 -0.002 0.000 1.182 21 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 21 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 22 L N 1.798 123.020 121.223 -0.001 0.000 2.294 22 L HA 0.758 5.098 4.340 0.000 0.000 0.203 22 L C 0.272 177.142 176.870 -0.000 0.000 1.150 22 L CA 0.048 54.888 54.840 0.000 0.000 0.847 22 L CB -0.291 41.769 42.059 0.001 0.000 1.231 22 L HN 0.840 nan 8.230 nan 0.000 0.568 23 R N -0.839 119.661 120.500 0.001 0.000 4.264 23 R HA 0.181 4.521 4.340 0.000 0.000 0.269 23 R C -1.665 174.637 176.300 0.003 0.000 1.051 23 R CA -0.224 55.877 56.100 0.001 0.000 1.332 23 R CB -0.043 30.257 30.300 -0.001 0.000 1.251 23 R HN 0.855 nan 8.270 nan 0.000 0.538 24 D N 2.856 123.259 120.400 0.005 0.000 2.458 24 D HA 0.030 4.670 4.640 0.000 0.000 0.243 24 D C 0.398 176.703 176.300 0.008 0.000 1.146 24 D CA 0.274 54.279 54.000 0.007 0.000 0.877 24 D CB 0.946 41.752 40.800 0.009 0.000 1.176 24 D HN 0.494 nan 8.370 nan 0.000 0.461 25 N N 3.419 122.125 118.700 0.009 0.000 2.061 25 N HA -0.224 4.516 4.740 0.000 0.000 0.193 25 N C 1.686 177.204 175.510 0.013 0.000 1.030 25 N CA 0.843 53.899 53.050 0.010 0.000 0.856 25 N CB -0.231 38.263 38.487 0.011 0.000 1.023 25 N HN 0.539 nan 8.380 nan 0.000 0.424 26 I N 1.913 122.492 120.570 0.016 0.000 2.567 26 I HA -0.187 3.983 4.170 0.000 0.000 0.257 26 I C 1.731 177.860 176.117 0.020 0.000 1.184 26 I CA 1.231 62.544 61.300 0.021 0.000 1.451 26 I CB -0.174 37.841 38.000 0.024 0.000 1.089 26 I HN 0.042 nan 8.210 nan 0.000 0.441 27 Q N 0.095 119.904 119.800 0.015 0.000 2.435 27 Q HA 0.088 4.428 4.340 0.000 0.000 0.207 27 Q C 2.132 178.134 176.000 0.004 0.000 0.956 27 Q CA 0.982 56.791 55.803 0.011 0.000 0.917 27 Q CB -0.531 28.211 28.738 0.007 0.000 0.997 27 Q HN 0.618 nan 8.270 nan 0.000 0.497 28 G N 0.369 109.172 108.800 0.006 0.000 2.509 28 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 28 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 28 G C 0.712 175.613 174.900 0.002 0.000 1.124 28 G CA -0.057 45.044 45.100 0.002 0.000 0.776 28 G HN 0.167 nan 8.290 nan 0.000 0.547 29 I N 3.232 123.808 120.570 0.009 0.000 2.278 29 I HA 0.159 4.329 4.170 0.000 0.000 0.296 29 I C 1.037 177.158 176.117 0.008 0.000 1.121 29 I CA -0.620 60.687 61.300 0.012 0.000 1.267 29 I CB -0.611 37.403 38.000 0.023 0.000 1.447 29 I HN -0.013 nan 8.210 nan 0.000 0.509 30 T N 2.031 116.579 114.554 -0.011 0.000 2.849 30 T HA 0.219 4.569 4.350 0.000 0.000 0.284 30 T C 1.263 175.916 174.700 -0.078 0.000 1.004 30 T CA -0.658 61.415 62.100 -0.044 0.000 1.021 30 T CB 1.791 70.628 68.868 -0.053 0.000 1.013 30 T HN 0.625 nan 8.240 nan 0.000 0.527 31 K N 0.840 121.121 120.400 -0.200 0.000 2.044 31 K HA -0.084 4.236 4.320 0.000 0.000 0.210 31 K C -0.890 175.556 176.600 -0.258 0.000 1.049 31 K CA 1.437 57.443 56.287 -0.468 0.000 0.927 31 K CB -1.264 30.794 32.500 -0.738 0.000 0.713 31 K HN 0.423 nan 8.250 nan 0.000 0.443 32 P HA -0.079 nan 4.420 nan 0.000 0.217 32 P C 0.876 178.162 177.300 -0.023 0.000 1.150 32 P CA 1.747 64.802 63.100 -0.074 0.000 0.832 32 P CB -0.016 31.647 31.700 -0.063 0.000 0.787 33 A N -0.573 122.236 122.820 -0.019 0.000 1.898 33 A HA -0.161 4.159 4.320 0.000 0.000 0.216 33 A C 2.165 179.766 177.584 0.028 0.000 1.181 33 A CA 1.383 53.421 52.037 0.003 0.000 0.620 33 A CB -1.593 17.407 19.000 0.000 0.000 0.819 33 A HN 0.107 nan 8.150 nan 0.000 0.442 34 I N -0.860 119.747 120.570 0.061 0.000 2.315 34 I HA -0.234 3.936 4.170 0.000 0.000 0.248 34 I C 2.674 178.870 176.117 0.133 0.000 1.117 34 I CA 1.640 63.013 61.300 0.121 0.000 1.404 34 I CB -0.320 37.834 38.000 0.256 0.000 1.071 34 I HN 0.406 nan 8.210 nan 0.000 0.419 35 R N 1.436 122.028 120.500 0.153 0.000 2.096 35 R HA -0.142 4.198 4.340 0.000 0.000 0.235 35 R C 2.425 178.762 176.300 0.061 0.000 1.127 35 R CA 1.314 57.493 56.100 0.133 0.000 0.968 35 R CB -0.120 30.249 30.300 0.114 0.000 0.861 35 R HN 0.262 nan 8.270 nan 0.000 0.440 36 R N 0.368 120.890 120.500 0.038 0.000 2.073 36 R HA -0.103 4.237 4.340 0.000 0.000 0.234 36 R C 2.464 178.772 176.300 0.014 0.000 1.134 36 R CA 1.666 57.778 56.100 0.020 0.000 0.952 36 R CB -0.487 29.819 30.300 0.010 0.000 0.850 36 R HN 0.262 nan 8.270 nan 0.000 0.433 37 L N 0.313 121.545 121.223 0.014 0.000 2.012 37 L HA -0.220 4.120 4.340 0.000 0.000 0.210 37 L C 2.737 179.606 176.870 -0.002 0.000 1.073 37 L CA 1.476 56.315 54.840 -0.001 0.000 0.748 37 L CB -0.636 41.418 42.059 -0.008 0.000 0.891 37 L HN 0.262 nan 8.230 nan 0.000 0.431 38 A N -0.370 122.456 122.820 0.010 0.000 1.908 38 A HA -0.192 4.128 4.320 0.000 0.000 0.218 38 A C 2.380 179.966 177.584 0.003 0.000 1.181 38 A CA 1.345 53.384 52.037 0.003 0.000 0.627 38 A CB -0.407 18.601 19.000 0.012 0.000 0.818 38 A HN 0.265 nan 8.150 nan 0.000 0.445 39 R N -0.608 119.898 120.500 0.011 0.000 2.073 39 R HA -0.120 4.220 4.340 0.000 0.000 0.234 39 R C 2.313 178.613 176.300 0.001 0.000 1.134 39 R CA 1.648 57.752 56.100 0.007 0.000 0.952 39 R CB -0.716 29.590 30.300 0.011 0.000 0.850 39 R HN 0.668 nan 8.270 nan 0.000 0.433 40 R N 0.351 120.851 120.500 -0.001 0.000 2.152 40 R HA -0.078 4.262 4.340 0.000 0.000 0.232 40 R C 1.824 178.118 176.300 -0.009 0.000 1.117 40 R CA 1.512 57.609 56.100 -0.005 0.000 0.981 40 R CB -0.378 29.918 30.300 -0.007 0.000 0.870 40 R HN 0.287 nan 8.270 nan 0.000 0.451 41 G N -1.282 107.511 108.800 -0.012 0.000 3.026 41 G HA2 0.145 4.105 3.960 0.000 0.000 0.208 41 G HA3 0.145 4.105 3.960 0.000 0.000 0.208 41 G C 0.782 175.674 174.900 -0.013 0.000 1.169 41 G CA 0.296 45.386 45.100 -0.016 0.000 0.788 41 G HN 0.526 nan 8.290 nan 0.000 0.533 42 G N -1.146 107.649 108.800 -0.008 0.000 2.143 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 42 G C 0.264 175.160 174.900 -0.006 0.000 0.981 42 G CA 0.132 45.228 45.100 -0.007 0.000 0.665 42 G HN 0.671 nan 8.290 nan 0.000 0.528 43 V N 0.890 120.801 119.914 -0.006 0.000 2.488 43 V HA 0.340 4.460 4.120 0.000 0.000 0.277 43 V C 1.544 177.638 176.094 0.000 0.000 1.046 43 V CA 1.029 63.325 62.300 -0.007 0.000 0.986 43 V CB 1.528 33.344 31.823 -0.011 0.000 0.989 43 V HN 0.424 nan 8.190 nan 0.000 0.475 44 K N 4.277 124.677 120.400 -0.001 0.000 2.242 44 K HA 0.205 4.525 4.320 0.000 0.000 0.200 44 K C 0.933 177.537 176.600 0.007 0.000 1.050 44 K CA 0.341 56.630 56.287 0.003 0.000 0.981 44 K CB 0.411 32.912 32.500 0.001 0.000 0.795 44 K HN 0.594 nan 8.250 nan 0.000 0.477 45 R N 0.597 121.099 120.500 0.002 0.000 2.604 45 R HA 0.434 4.774 4.340 0.000 0.000 0.281 45 R C -1.616 174.681 176.300 -0.006 0.000 1.020 45 R CA -0.510 55.593 56.100 0.005 0.000 0.899 45 R CB 1.387 31.688 30.300 0.002 0.000 1.205 45 R HN 0.020 nan 8.270 nan 0.000 0.450 46 I N 1.912 122.484 120.570 0.002 0.000 2.498 46 I HA 0.245 4.415 4.170 0.000 0.000 0.290 46 I C 0.011 176.100 176.117 -0.048 0.000 1.032 46 I CA -0.812 60.464 61.300 -0.039 0.000 1.073 46 I CB 2.135 40.121 38.000 -0.024 0.000 1.251 46 I HN 0.513 nan 8.210 nan 0.000 0.426 47 S N 3.530 119.170 115.700 -0.099 0.000 2.564 47 S HA 0.217 4.687 4.470 0.000 0.000 0.278 47 S C 1.405 175.934 174.600 -0.119 0.000 1.333 47 S CA 0.125 58.277 58.200 -0.079 0.000 1.048 47 S CB 1.290 64.442 63.200 -0.080 0.000 0.900 47 S HN 0.856 nan 8.310 nan 0.000 0.505 48 G N 3.752 112.547 108.800 -0.008 0.000 2.450 48 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 48 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 48 G C 1.145 176.053 174.900 0.013 0.000 1.130 48 G CA 0.730 45.882 45.100 0.086 0.000 0.760 48 G HN 0.744 nan 8.290 nan 0.000 0.557 49 L N 0.586 121.777 121.223 -0.054 0.000 2.465 49 L HA 0.047 4.387 4.340 0.000 0.000 0.224 49 L C 2.516 179.301 176.870 -0.142 0.000 1.145 49 L CA -0.209 54.596 54.840 -0.057 0.000 0.834 49 L CB -0.279 41.756 42.059 -0.040 0.000 0.944 49 L HN 0.115 nan 8.230 nan 0.000 0.451 50 I N -0.414 119.969 120.570 -0.312 0.000 2.208 50 I HA -0.302 3.868 4.170 0.000 0.000 0.245 50 I C 2.565 178.452 176.117 -0.382 0.000 1.097 50 I CA 1.845 62.910 61.300 -0.391 0.000 1.363 50 I CB -0.943 36.734 38.000 -0.538 0.000 1.051 50 I HN 0.225 nan 8.210 nan 0.000 0.413 51 Y N 1.275 121.572 120.300 -0.005 0.000 2.128 51 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 51 Y C 2.670 178.568 175.900 -0.004 0.000 1.154 51 Y CA 1.072 59.169 58.100 -0.005 0.000 1.149 51 Y CB -0.914 37.543 38.460 -0.005 0.000 0.976 51 Y HN 0.173 nan 8.280 nan 0.000 0.505 52 E N 0.174 120.436 120.200 0.103 0.000 2.106 52 E HA -0.201 4.149 4.350 0.000 0.000 0.192 52 E C 2.146 178.761 176.600 0.025 0.000 0.984 52 E CA 1.174 57.612 56.400 0.063 0.000 0.806 52 E CB -0.207 29.523 29.700 0.050 0.000 0.750 52 E HN 0.491 nan 8.360 nan 0.000 0.458 53 E N 0.369 120.564 120.200 -0.008 0.000 2.085 53 E HA -0.135 4.215 4.350 0.000 0.000 0.194 53 E C 1.932 178.525 176.600 -0.011 0.000 0.994 53 E CA 1.841 58.230 56.400 -0.018 0.000 0.801 53 E CB -0.174 29.498 29.700 -0.046 0.000 0.743 53 E HN 0.089 nan 8.360 nan 0.000 0.453 54 T N 0.213 114.757 114.554 -0.017 0.000 2.746 54 T HA -0.099 4.251 4.350 0.000 0.000 0.267 54 T C 1.796 176.505 174.700 0.016 0.000 1.039 54 T CA 1.350 63.446 62.100 -0.007 0.000 1.142 54 T CB -0.199 68.667 68.868 -0.004 0.000 0.866 54 T HN 0.181 nan 8.240 nan 0.000 0.444 55 R N 0.473 120.994 120.500 0.035 0.000 2.091 55 R HA -0.050 4.290 4.340 0.000 0.000 0.238 55 R C 2.887 179.208 176.300 0.035 0.000 1.136 55 R CA 1.389 57.513 56.100 0.039 0.000 0.959 55 R CB -0.769 29.559 30.300 0.046 0.000 0.856 55 R HN 0.441 nan 8.270 nan 0.000 0.437 56 G N 0.428 109.245 108.800 0.029 0.000 2.418 56 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 56 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 56 G C 1.477 176.399 174.900 0.037 0.000 1.158 56 G CA 0.690 45.807 45.100 0.029 0.000 0.771 56 G HN 0.132 nan 8.290 nan 0.000 0.545 57 V N 0.731 120.663 119.914 0.031 0.000 2.343 57 V HA -0.128 3.992 4.120 0.000 0.000 0.247 57 V C 2.684 178.822 176.094 0.074 0.000 1.051 57 V CA 1.669 63.994 62.300 0.043 0.000 1.036 57 V CB -0.403 31.430 31.823 0.017 0.000 0.654 57 V HN 0.370 nan 8.190 nan 0.000 0.451 58 L N 0.485 121.739 121.223 0.051 0.000 2.083 58 L HA -0.166 4.174 4.340 0.000 0.000 0.209 58 L C 2.370 179.319 176.870 0.131 0.000 1.083 58 L CA 2.211 57.095 54.840 0.074 0.000 0.752 58 L CB -0.809 41.267 42.059 0.028 0.000 0.899 58 L HN 0.277 nan 8.230 nan 0.000 0.433 59 K N -1.121 119.331 120.400 0.088 0.000 2.057 59 K HA -0.129 4.191 4.320 0.000 0.000 0.207 59 K C 1.890 178.540 176.600 0.082 0.000 1.049 59 K CA 1.725 58.058 56.287 0.077 0.000 0.931 59 K CB -0.110 32.419 32.500 0.049 0.000 0.714 59 K HN 0.287 nan 8.250 nan 0.000 0.440 60 V N 1.053 121.018 119.914 0.085 0.000 2.343 60 V HA -0.226 3.894 4.120 0.000 0.000 0.247 60 V C 2.011 178.158 176.094 0.088 0.000 1.051 60 V CA 1.891 64.232 62.300 0.069 0.000 1.036 60 V CB -0.582 31.280 31.823 0.065 0.000 0.654 60 V HN 0.347 nan 8.190 nan 0.000 0.451 61 F N 0.318 120.267 119.950 -0.001 0.000 2.095 61 F HA -0.208 4.319 4.527 0.000 0.000 0.298 61 F C 2.064 177.863 175.800 -0.002 0.000 1.104 61 F CA 1.833 59.832 58.000 -0.002 0.000 1.232 61 F CB -0.201 38.797 39.000 -0.004 0.000 0.987 61 F HN 0.023 nan 8.300 nan 0.000 0.475 62 L N -0.038 121.287 121.223 0.171 0.000 2.056 62 L HA -0.187 4.153 4.340 0.000 0.000 0.207 62 L C 2.381 179.228 176.870 -0.038 0.000 1.078 62 L CA 1.571 56.447 54.840 0.060 0.000 0.749 62 L CB -0.779 41.350 42.059 0.118 0.000 0.901 62 L HN 0.175 nan 8.230 nan 0.000 0.433 63 E N 0.092 120.283 120.200 -0.016 0.000 2.058 63 E HA -0.223 4.127 4.350 0.000 0.000 0.194 63 E C 1.946 178.503 176.600 -0.072 0.000 0.997 63 E CA 1.385 57.767 56.400 -0.031 0.000 0.801 63 E CB -0.140 29.553 29.700 -0.012 0.000 0.746 63 E HN 0.474 nan 8.360 nan 0.000 0.450 64 N N 0.403 119.036 118.700 -0.113 0.000 2.084 64 N HA -0.126 4.614 4.740 0.000 0.000 0.190 64 N C 1.997 177.400 175.510 -0.177 0.000 1.030 64 N CA 1.011 53.975 53.050 -0.143 0.000 0.849 64 N CB -0.443 37.944 38.487 -0.166 0.000 1.012 64 N HN 0.019 nan 8.380 nan 0.000 0.423 65 V N 1.687 121.431 119.914 -0.283 0.000 2.307 65 V HA -0.119 4.001 4.120 0.000 0.000 0.245 65 V C 2.284 178.316 176.094 -0.104 0.000 1.045 65 V CA 1.107 63.264 62.300 -0.239 0.000 1.024 65 V CB -0.406 31.189 31.823 -0.379 0.000 0.651 65 V HN 0.191 nan 8.190 nan 0.000 0.449 66 I N -0.210 120.310 120.570 -0.083 0.000 2.252 66 I HA -0.234 3.936 4.170 0.000 0.000 0.245 66 I C 2.735 178.839 176.117 -0.022 0.000 1.102 66 I CA 1.597 62.878 61.300 -0.032 0.000 1.385 66 I CB -0.454 37.535 38.000 -0.019 0.000 1.064 66 I HN 0.230 nan 8.210 nan 0.000 0.414 67 R N 1.167 121.644 120.500 -0.040 0.000 2.094 67 R HA -0.238 4.102 4.340 0.000 0.000 0.239 67 R C 1.831 178.104 176.300 -0.045 0.000 1.137 67 R CA 2.424 58.501 56.100 -0.039 0.000 0.943 67 R CB -0.257 30.013 30.300 -0.049 0.000 0.850 67 R HN 0.277 nan 8.270 nan 0.000 0.433 68 D N 0.114 120.484 120.400 -0.050 0.000 2.117 68 D HA -0.096 4.544 4.640 0.000 0.000 0.198 68 D C 1.783 178.101 176.300 0.030 0.000 0.982 68 D CA 1.490 55.450 54.000 -0.067 0.000 0.828 68 D CB -0.359 40.425 40.800 -0.028 0.000 0.967 68 D HN 0.416 nan 8.370 nan 0.000 0.464 69 A N 0.569 123.455 122.820 0.109 0.000 1.883 69 A HA -0.176 4.144 4.320 0.000 0.000 0.217 69 A C 2.484 180.163 177.584 0.158 0.000 1.186 69 A CA 1.520 53.675 52.037 0.197 0.000 0.624 69 A CB -0.856 18.201 19.000 0.095 0.000 0.822 69 A HN 0.163 nan 8.150 nan 0.000 0.444 70 V N -0.314 119.641 119.914 0.069 0.000 2.490 70 V HA -0.203 3.917 4.120 0.000 0.000 0.250 70 V C 2.667 178.786 176.094 0.041 0.000 1.061 70 V CA 2.328 64.659 62.300 0.052 0.000 1.064 70 V CB -1.208 30.628 31.823 0.021 0.000 0.670 70 V HN 0.614 nan 8.190 nan 0.000 0.461 71 T N -0.943 113.601 114.554 -0.018 0.000 2.788 71 T HA -0.191 4.159 4.350 0.000 0.000 0.268 71 T C 1.711 176.388 174.700 -0.038 0.000 1.044 71 T CA 1.731 63.783 62.100 -0.079 0.000 1.139 71 T CB -0.335 68.411 68.868 -0.203 0.000 0.867 71 T HN 0.541 nan 8.240 nan 0.000 0.454 72 Y N 1.289 121.627 120.300 0.064 0.000 2.263 72 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 72 Y C 3.005 178.975 175.900 0.117 0.000 1.130 72 Y CA 0.834 58.990 58.100 0.095 0.000 1.179 72 Y CB -0.577 37.955 38.460 0.119 0.000 0.998 72 Y HN 0.148 nan 8.280 nan 0.000 0.532 73 T N -0.036 114.660 114.554 0.236 0.000 2.652 73 T HA -0.203 4.147 4.350 0.000 0.000 0.267 73 T C 1.592 176.363 174.700 0.118 0.000 1.039 73 T CA 1.780 63.971 62.100 0.151 0.000 1.153 73 T CB -0.275 68.653 68.868 0.101 0.000 0.863 73 T HN 0.413 nan 8.240 nan 0.000 0.428 74 E N 0.040 120.297 120.200 0.095 0.000 2.077 74 E HA -0.186 4.164 4.350 0.000 0.000 0.193 74 E C 2.141 178.779 176.600 0.062 0.000 0.989 74 E CA 1.168 57.604 56.400 0.060 0.000 0.800 74 E CB -0.264 29.460 29.700 0.039 0.000 0.746 74 E HN 0.600 nan 8.360 nan 0.000 0.452 75 H N 0.545 119.638 119.070 0.037 0.000 2.422 75 H HA -0.036 4.520 4.556 0.000 0.000 0.298 75 H C 1.636 176.995 175.328 0.052 0.000 1.098 75 H CA 1.569 57.639 56.048 0.038 0.000 1.315 75 H CB 0.060 29.851 29.762 0.049 0.000 1.382 75 H HN 0.134 nan 8.280 nan 0.000 0.523 76 A N 0.074 122.968 122.820 0.124 0.000 2.238 76 A HA 0.102 4.422 4.320 0.000 0.000 0.208 76 A C 0.717 178.310 177.584 0.014 0.000 1.177 76 A CA 0.455 52.541 52.037 0.082 0.000 0.804 76 A CB -0.207 18.875 19.000 0.137 0.000 0.823 76 A HN 0.549 nan 8.150 nan 0.000 0.482 77 K N -0.950 119.443 120.400 -0.011 0.000 3.117 77 K HA -0.177 4.143 4.320 0.000 0.000 0.269 77 K C -0.151 176.454 176.600 0.009 0.000 1.098 77 K CA 0.885 57.162 56.287 -0.015 0.000 0.785 77 K CB -1.305 31.175 32.500 -0.034 0.000 1.242 77 K HN 0.641 nan 8.250 nan 0.000 0.491 78 R N 0.159 120.676 120.500 0.029 0.000 2.782 78 R HA 0.363 4.704 4.340 0.000 0.000 0.258 78 R C 0.749 177.067 176.300 0.029 0.000 1.055 78 R CA -0.837 55.282 56.100 0.032 0.000 1.065 78 R CB 0.805 31.132 30.300 0.046 0.000 1.172 78 R HN 0.027 nan 8.270 nan 0.000 0.510 79 K N -0.044 120.371 120.400 0.025 0.000 2.374 79 K HA 0.163 4.483 4.320 0.000 0.000 0.202 79 K C -0.419 176.195 176.600 0.024 0.000 1.040 79 K CA 0.290 56.590 56.287 0.022 0.000 1.085 79 K CB 1.386 33.896 32.500 0.015 0.000 0.873 79 K HN 0.410 nan 8.250 nan 0.000 0.539 80 T N 1.657 116.228 114.554 0.029 0.000 2.786 80 T HA 0.238 4.588 4.350 0.000 0.000 0.283 80 T C -0.228 174.493 174.700 0.036 0.000 0.992 80 T CA -0.517 61.600 62.100 0.028 0.000 0.954 80 T CB 2.226 71.108 68.868 0.025 0.000 0.934 80 T HN -0.239 nan 8.240 nan 0.000 0.440 81 V N 5.281 125.215 119.914 0.033 0.000 2.479 81 V HA 0.255 4.375 4.120 0.000 0.000 0.281 81 V C 1.204 177.313 176.094 0.025 0.000 1.031 81 V CA -0.252 62.071 62.300 0.037 0.000 1.038 81 V CB 0.182 32.022 31.823 0.029 0.000 0.981 81 V HN 1.085 nan 8.190 nan 0.000 0.478 82 T N 2.505 117.074 114.554 0.026 0.000 2.927 82 T HA 0.611 4.961 4.350 0.000 0.000 0.281 82 T C 1.315 176.000 174.700 -0.025 0.000 0.998 82 T CA -0.105 61.999 62.100 0.007 0.000 1.019 82 T CB 1.815 70.689 68.868 0.009 0.000 1.061 82 T HN 0.634 nan 8.240 nan 0.000 0.518 83 A N 1.240 124.044 122.820 -0.027 0.000 1.940 83 A HA -0.055 4.265 4.320 0.000 0.000 0.219 83 A C 2.337 179.843 177.584 -0.131 0.000 1.176 83 A CA 1.434 53.442 52.037 -0.048 0.000 0.631 83 A CB -0.923 18.110 19.000 0.056 0.000 0.814 83 A HN 0.768 nan 8.150 nan 0.000 0.446 84 M N 0.050 119.540 119.600 -0.183 0.000 2.159 84 M HA -0.118 4.362 4.480 0.000 0.000 0.263 84 M C 1.428 177.416 176.300 -0.520 0.000 1.063 84 M CA 1.327 56.349 55.300 -0.463 0.000 1.110 84 M CB -1.506 30.855 32.600 -0.398 0.000 1.374 84 M HN 0.370 nan 8.290 nan 0.000 0.411 85 D N 0.004 120.310 120.400 -0.157 0.000 2.123 85 D HA -0.111 4.529 4.640 0.000 0.000 0.196 85 D C 2.262 178.558 176.300 -0.007 0.000 0.992 85 D CA 1.114 55.119 54.000 0.009 0.000 0.833 85 D CB -0.252 40.616 40.800 0.114 0.000 0.954 85 D HN 0.171 nan 8.370 nan 0.000 0.455 86 V N 0.744 120.621 119.914 -0.063 0.000 2.358 86 V HA -0.187 3.933 4.120 0.000 0.000 0.246 86 V C 2.689 178.735 176.094 -0.080 0.000 1.047 86 V CA 0.927 63.194 62.300 -0.056 0.000 1.035 86 V CB -0.397 31.367 31.823 -0.098 0.000 0.658 86 V HN 0.047 nan 8.190 nan 0.000 0.452 87 V N -0.868 118.943 119.914 -0.172 0.000 2.332 87 V HA -0.311 3.809 4.120 0.000 0.000 0.248 87 V C 2.126 178.169 176.094 -0.085 0.000 1.055 87 V CA 2.213 64.420 62.300 -0.154 0.000 1.038 87 V CB -0.820 30.849 31.823 -0.256 0.000 0.651 87 V HN 0.582 nan 8.190 nan 0.000 0.450 88 Y N -0.030 120.200 120.300 -0.117 0.000 2.263 88 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 88 Y C 2.554 178.454 175.900 0.000 0.000 1.130 88 Y CA 0.652 58.635 58.100 -0.196 0.000 1.179 88 Y CB -0.370 37.675 38.460 -0.690 0.000 0.998 88 Y HN 0.235 nan 8.280 nan 0.000 0.532 89 A N 0.494 123.454 122.820 0.233 0.000 1.877 89 A HA -0.159 4.161 4.320 0.000 0.000 0.216 89 A C 2.148 179.794 177.584 0.103 0.000 1.186 89 A CA 1.397 53.582 52.037 0.246 0.000 0.620 89 A CB -1.049 18.051 19.000 0.167 0.000 0.822 89 A HN 0.452 nan 8.150 nan 0.000 0.443 90 L N -0.651 120.603 121.223 0.052 0.000 2.046 90 L HA -0.212 4.128 4.340 0.000 0.000 0.208 90 L C 2.618 179.522 176.870 0.056 0.000 1.077 90 L CA 1.980 56.836 54.840 0.027 0.000 0.747 90 L CB -0.390 41.688 42.059 0.031 0.000 0.896 90 L HN 0.494 nan 8.230 nan 0.000 0.432 91 K N 0.962 121.414 120.400 0.087 0.000 2.057 91 K HA -0.212 4.108 4.320 0.000 0.000 0.207 91 K C 2.270 178.923 176.600 0.087 0.000 1.049 91 K CA 1.584 57.929 56.287 0.096 0.000 0.931 91 K CB -0.060 32.519 32.500 0.131 0.000 0.714 91 K HN 0.308 nan 8.250 nan 0.000 0.440 92 R N -0.219 120.346 120.500 0.108 0.000 2.235 92 R HA -0.041 4.299 4.340 0.000 0.000 0.213 92 R C 1.299 177.627 176.300 0.046 0.000 1.059 92 R CA 0.888 57.039 56.100 0.085 0.000 0.997 92 R CB -0.097 30.273 30.300 0.117 0.000 0.884 92 R HN 0.218 nan 8.270 nan 0.000 0.462 93 Q N 0.659 120.479 119.800 0.033 0.000 2.365 93 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 93 Q C 0.575 176.586 176.000 0.018 0.000 0.929 93 Q CA 0.742 56.545 55.803 0.001 0.000 0.948 93 Q CB 1.086 29.793 28.738 -0.052 0.000 1.043 93 Q HN 0.713 nan 8.270 nan 0.000 0.505 94 G N 2.150 110.969 108.800 0.033 0.000 2.176 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 94 G C 0.286 175.211 174.900 0.042 0.000 1.024 94 G CA -0.011 45.110 45.100 0.035 0.000 0.755 94 G HN 0.175 nan 8.290 nan 0.000 0.507 95 R N 0.536 121.067 120.500 0.051 0.000 2.816 95 R HA 0.204 4.544 4.340 0.000 0.000 0.382 95 R C 0.486 176.818 176.300 0.053 0.000 1.140 95 R CA -0.092 56.049 56.100 0.069 0.000 1.050 95 R CB -0.243 30.132 30.300 0.126 0.000 1.396 95 R HN 0.291 nan 8.270 nan 0.000 0.583 96 T N 2.135 116.710 114.554 0.034 0.000 2.819 96 T HA -0.068 4.282 4.350 0.000 0.000 0.282 96 T C 0.159 174.865 174.700 0.009 0.000 1.013 96 T CA 0.698 62.820 62.100 0.038 0.000 1.159 96 T CB 0.194 69.077 68.868 0.025 0.000 1.007 96 T HN 0.126 nan 8.240 nan 0.000 0.514 97 L N 5.359 126.636 121.223 0.089 0.000 2.362 97 L HA 0.554 4.894 4.340 0.000 0.000 0.275 97 L C -1.385 175.667 176.870 0.304 0.000 0.998 97 L CA -0.772 54.142 54.840 0.125 0.000 0.820 97 L CB 1.016 43.149 42.059 0.123 0.000 1.270 97 L HN 0.438 nan 8.230 nan 0.000 0.415 98 Y N 3.575 123.940 120.300 0.108 0.000 2.352 98 Y HA 0.653 5.203 4.550 0.000 0.000 0.326 98 Y C 1.257 177.212 175.900 0.091 0.000 1.166 98 Y CA -1.003 57.144 58.100 0.080 0.000 1.182 98 Y CB 1.842 40.326 38.460 0.040 0.000 1.216 98 Y HN 0.763 nan 8.280 nan 0.000 0.474 99 G N 0.959 109.842 108.800 0.137 0.000 2.231 99 G HA2 -0.243 3.717 3.960 0.000 0.000 0.206 99 G HA3 -0.243 3.717 3.960 0.000 0.000 0.206 99 G C 0.046 174.695 174.900 -0.418 0.000 0.996 99 G CA -0.319 44.700 45.100 -0.134 0.000 0.645 99 G HN 0.462 nan 8.290 nan 0.000 0.498 100 F N 1.697 121.650 119.950 0.005 0.000 2.805 100 F HA 0.550 5.077 4.527 0.000 0.000 0.317 100 F C 1.248 177.012 175.800 -0.060 0.000 1.146 100 F CA 0.446 58.431 58.000 -0.025 0.000 1.265 100 F CB 1.245 40.230 39.000 -0.025 0.000 0.992 100 F HN 0.897 nan 8.300 nan 0.000 0.511 101 G N -0.357 108.458 108.800 0.025 0.000 2.612 101 G HA2 0.430 4.390 3.960 0.000 0.000 0.686 101 G HA3 0.430 4.390 3.960 0.000 0.000 0.686 101 G C -0.119 174.758 174.900 -0.039 0.000 1.274 101 G CA -0.378 44.709 45.100 -0.022 0.000 0.849 101 G HN 1.142 nan 8.290 nan 0.000 0.595 102 G N 0.000 108.771 108.800 -0.048 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925