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 3eo6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAPDQQVPA TALGKSSRIS LDGRRSERSV ILADGSXHSL TLLHPGVYTL DATA SEQUENCE SSEVAETIRV LSGXAYYHAE GANDVQELHA GDSXVIPANQ SYRLEVXEPL DATA SEQUENCE DYLLSS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 P HA -0.133 nan 4.420 nan 0.000 0.218 3 P C 0.829 178.124 177.300 -0.009 0.000 1.148 3 P CA 1.784 64.879 63.100 -0.008 0.000 0.822 3 P CB -0.003 31.693 31.700 -0.007 0.000 0.784 4 D N -0.621 119.774 120.400 -0.009 0.000 2.384 4 D HA -0.183 4.455 4.640 -0.003 0.000 0.222 4 D C 1.413 177.708 176.300 -0.010 0.000 0.976 4 D CA 1.118 55.113 54.000 -0.009 0.000 0.915 4 D CB -0.633 40.162 40.800 -0.008 0.000 0.896 4 D HN 0.265 nan 8.370 nan 0.000 0.523 5 Q N -0.707 119.087 119.800 -0.010 0.000 2.317 5 Q HA 0.153 4.491 4.340 -0.003 0.000 0.220 5 Q C 0.170 176.162 176.000 -0.015 0.000 0.873 5 Q CA -0.050 55.745 55.803 -0.012 0.000 0.936 5 Q CB 0.651 29.382 28.738 -0.011 0.000 1.105 5 Q HN 0.344 nan 8.270 nan 0.000 0.520 6 Q N 0.752 120.543 119.800 -0.015 0.000 2.279 6 Q HA 0.310 4.648 4.340 -0.003 0.000 0.256 6 Q C -1.031 174.956 176.000 -0.022 0.000 0.937 6 Q CA -0.257 55.536 55.803 -0.017 0.000 0.933 6 Q CB 1.912 30.642 28.738 -0.014 0.000 1.189 6 Q HN -0.037 nan 8.270 nan 0.000 0.417 7 V N 5.045 124.942 119.914 -0.028 0.000 2.370 7 V HA 0.295 4.413 4.120 -0.003 0.000 0.283 7 V C -2.130 173.944 176.094 -0.033 0.000 1.023 7 V CA -2.068 60.210 62.300 -0.036 0.000 0.857 7 V CB 1.225 33.015 31.823 -0.054 0.000 0.985 7 V HN 0.668 nan 8.190 nan 0.000 0.443 8 P HA 0.429 nan 4.420 nan 0.000 0.268 8 P C -0.478 176.808 177.300 -0.023 0.000 1.205 8 P CA 0.268 63.355 63.100 -0.021 0.000 0.771 8 P CB 0.835 32.526 31.700 -0.016 0.000 0.858 9 A N 2.051 124.862 122.820 -0.015 0.000 2.530 9 A HA 0.718 5.036 4.320 -0.003 0.000 0.288 9 A C 0.429 178.011 177.584 -0.003 0.000 1.172 9 A CA -0.199 51.832 52.037 -0.011 0.000 0.733 9 A CB 1.033 20.024 19.000 -0.015 0.000 1.320 9 A HN 0.396 nan 8.150 nan 0.000 0.419 10 T N -0.407 114.148 114.554 0.003 0.000 3.010 10 T HA 0.586 4.934 4.350 -0.003 0.000 0.252 10 T C 0.269 174.972 174.700 0.004 0.000 0.963 10 T CA 0.954 63.057 62.100 0.004 0.000 0.952 10 T CB 0.553 69.426 68.868 0.009 0.000 1.182 10 T HN 1.737 nan 8.240 nan 0.000 0.495 11 A N 1.408 124.231 122.820 0.006 0.000 2.589 11 A HA 0.722 5.040 4.320 -0.003 0.000 0.296 11 A C -2.088 175.498 177.584 0.004 0.000 1.062 11 A CA -0.960 51.080 52.037 0.004 0.000 0.686 11 A CB 0.954 19.958 19.000 0.006 0.000 1.282 11 A HN 0.319 nan 8.150 nan 0.000 0.404 12 L N -0.209 121.014 121.223 0.000 0.000 2.354 12 L HA 0.979 5.317 4.340 -0.003 0.000 0.269 12 L C 0.400 177.269 176.870 -0.001 0.000 1.005 12 L CA -0.523 54.316 54.840 -0.002 0.000 0.819 12 L CB 1.511 43.566 42.059 -0.007 0.000 1.311 12 L HN 0.924 nan 8.230 nan 0.000 0.423 13 G N 0.910 109.709 108.800 -0.002 0.000 2.403 13 G HA2 0.280 4.238 3.960 -0.003 0.000 0.259 13 G HA3 0.280 4.238 3.960 -0.003 0.000 0.259 13 G C 0.230 175.127 174.900 -0.005 0.000 1.244 13 G CA -0.540 44.559 45.100 -0.003 0.000 0.849 13 G HN 0.865 nan 8.290 nan 0.000 0.532 14 K N 0.520 120.918 120.400 -0.004 0.000 2.057 14 K HA -0.041 4.277 4.320 -0.003 0.000 0.206 14 K C 1.611 178.208 176.600 -0.005 0.000 1.050 14 K CA 1.236 57.520 56.287 -0.004 0.000 0.935 14 K CB -0.042 32.456 32.500 -0.003 0.000 0.715 14 K HN 0.576 nan 8.250 nan 0.000 0.439 15 S N 0.443 116.140 115.700 -0.005 0.000 2.508 15 S HA 0.367 4.835 4.470 -0.003 0.000 0.284 15 S C -0.177 174.419 174.600 -0.007 0.000 1.192 15 S CA -0.994 57.203 58.200 -0.005 0.000 1.070 15 S CB 2.037 65.235 63.200 -0.003 0.000 1.004 15 S HN -0.063 nan 8.310 nan 0.000 0.493 16 S N 1.889 117.585 115.700 -0.008 0.000 2.646 16 S HA 0.495 4.963 4.470 -0.003 0.000 0.276 16 S C -0.008 174.587 174.600 -0.008 0.000 1.222 16 S CA -0.916 57.278 58.200 -0.011 0.000 1.014 16 S CB 0.515 63.710 63.200 -0.009 0.000 0.991 16 S HN 0.690 nan 8.310 nan 0.000 0.533 17 R N 1.282 121.775 120.500 -0.012 0.000 2.387 17 R HA 0.527 4.865 4.340 -0.003 0.000 0.314 17 R C -0.935 175.360 176.300 -0.009 0.000 0.958 17 R CA -0.316 55.778 56.100 -0.009 0.000 0.846 17 R CB 1.008 31.302 30.300 -0.009 0.000 1.147 17 R HN 0.509 nan 8.270 nan 0.000 0.447 18 I N 1.991 122.559 120.570 -0.004 0.000 2.412 18 I HA 0.352 4.520 4.170 -0.003 0.000 0.296 18 I C 0.324 176.440 176.117 -0.001 0.000 0.987 18 I CA -0.215 61.084 61.300 -0.001 0.000 1.180 18 I CB 1.833 39.834 38.000 0.001 0.000 1.340 18 I HN 0.736 nan 8.210 nan 0.000 0.455 19 S N 4.842 120.541 115.700 -0.002 0.000 2.776 19 S HA 0.663 5.131 4.470 -0.003 0.000 0.292 19 S C -0.292 174.311 174.600 0.005 0.000 1.187 19 S CA -0.953 57.248 58.200 0.001 0.000 0.834 19 S CB 1.572 64.771 63.200 -0.001 0.000 1.199 19 S HN 0.625 nan 8.310 nan 0.000 0.514 20 L N 0.600 121.836 121.223 0.021 0.000 3.597 20 L HA -0.151 4.187 4.340 -0.003 0.000 0.440 20 L C 0.021 176.932 176.870 0.069 0.000 1.277 20 L CA 0.900 55.774 54.840 0.056 0.000 0.852 20 L CB -2.232 39.849 42.059 0.037 0.000 1.708 20 L HN 1.179 nan 8.230 nan 0.000 0.885 21 D N 0.416 120.842 120.400 0.042 0.000 2.772 21 D HA -0.149 4.489 4.640 -0.003 0.000 0.233 21 D C 1.238 177.545 176.300 0.012 0.000 1.143 21 D CA 2.108 56.127 54.000 0.031 0.000 0.700 21 D CB -0.884 39.943 40.800 0.044 0.000 1.076 21 D HN 1.093 nan 8.370 nan 0.000 0.430 22 G N -0.482 108.318 108.800 0.000 0.000 2.179 22 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.260 22 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.260 22 G C 0.983 175.846 174.900 -0.062 0.000 0.977 22 G CA 0.523 45.604 45.100 -0.032 0.000 0.641 22 G HN 0.568 nan 8.290 nan 0.000 0.533 23 R N -0.540 119.959 120.500 -0.003 0.000 2.362 23 R HA 0.337 4.675 4.340 -0.003 0.000 0.227 23 R C 1.015 177.380 176.300 0.108 0.000 0.905 23 R CA 0.091 56.219 56.100 0.047 0.000 1.067 23 R CB 0.612 31.015 30.300 0.172 0.000 1.078 23 R HN 0.349 nan 8.270 nan 0.000 0.516 24 R N 0.969 121.486 120.500 0.030 0.000 2.686 24 R HA 0.327 4.665 4.340 -0.003 0.000 0.283 24 R C -1.404 174.903 176.300 0.012 0.000 0.978 24 R CA -0.397 55.699 56.100 -0.006 0.000 0.897 24 R CB 1.712 31.957 30.300 -0.090 0.000 1.192 24 R HN 0.070 nan 8.270 nan 0.000 0.457 25 S N 1.866 117.561 115.700 -0.008 0.000 2.541 25 S HA 0.539 5.007 4.470 -0.003 0.000 0.280 25 S C -1.107 173.450 174.600 -0.073 0.000 1.112 25 S CA -0.994 57.193 58.200 -0.022 0.000 0.925 25 S CB 2.233 65.439 63.200 0.010 0.000 1.067 25 S HN 0.670 nan 8.310 nan 0.000 0.479 26 E N 0.985 121.148 120.200 -0.062 0.000 2.293 26 E HA 0.577 4.925 4.350 -0.003 0.000 0.270 26 E C -0.711 175.859 176.600 -0.050 0.000 0.879 26 E CA -0.960 55.393 56.400 -0.080 0.000 0.756 26 E CB 2.318 31.979 29.700 -0.065 0.000 1.208 26 E HN 0.796 nan 8.360 nan 0.000 0.428 27 R N 0.053 120.523 120.500 -0.050 0.000 2.854 27 R HA 0.650 4.988 4.340 -0.003 0.000 0.271 27 R C -0.794 175.493 176.300 -0.021 0.000 0.994 27 R CA -0.853 55.230 56.100 -0.028 0.000 0.945 27 R CB 1.428 31.715 30.300 -0.023 0.000 1.194 27 R HN 0.266 nan 8.270 nan 0.000 0.476 28 S N 0.632 116.327 115.700 -0.008 0.000 2.565 28 S HA 0.408 4.876 4.470 -0.003 0.000 0.276 28 S C -0.012 174.596 174.600 0.013 0.000 1.326 28 S CA -0.562 57.642 58.200 0.007 0.000 1.045 28 S CB 1.276 64.479 63.200 0.005 0.000 0.918 28 S HN 0.500 nan 8.310 nan 0.000 0.505 29 V N 0.239 120.174 119.914 0.035 0.000 3.114 29 V HA 0.671 4.789 4.120 -0.003 0.000 0.308 29 V C -1.352 174.785 176.094 0.071 0.000 1.168 29 V CA -1.056 61.266 62.300 0.037 0.000 1.015 29 V CB 1.774 33.608 31.823 0.017 0.000 1.050 29 V HN 0.632 nan 8.190 nan 0.000 0.433 30 I N 3.660 124.261 120.570 0.052 0.000 2.355 30 I HA 0.486 4.654 4.170 -0.003 0.000 0.288 30 I C 0.156 176.304 176.117 0.053 0.000 0.999 30 I CA -0.522 60.817 61.300 0.064 0.000 1.163 30 I CB 1.186 39.206 38.000 0.035 0.000 1.316 30 I HN 0.635 nan 8.210 nan 0.000 0.454 31 L N 3.960 125.230 121.223 0.078 0.000 2.479 31 L HA 0.389 4.727 4.340 -0.003 0.000 0.249 31 L C 1.859 178.743 176.870 0.024 0.000 1.178 31 L CA -0.365 54.491 54.840 0.025 0.000 0.811 31 L CB 0.556 42.612 42.059 -0.005 0.000 1.187 31 L HN 0.696 nan 8.230 nan 0.000 0.480 32 A N 0.609 123.433 122.820 0.007 0.000 2.024 32 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 32 A C 1.529 179.121 177.584 0.014 0.000 1.164 32 A CA 1.799 53.840 52.037 0.007 0.000 0.643 32 A CB -0.663 18.336 19.000 -0.001 0.000 0.806 32 A HN 0.919 nan 8.150 nan 0.000 0.451 33 D N -2.220 118.193 120.400 0.023 0.000 2.349 33 D HA 0.263 4.901 4.640 -0.003 0.000 0.224 33 D C 1.156 177.474 176.300 0.030 0.000 1.029 33 D CA 0.957 54.972 54.000 0.026 0.000 0.879 33 D CB -0.555 40.263 40.800 0.030 0.000 0.906 33 D HN 0.781 nan 8.370 nan 0.000 0.528 34 G N 0.066 108.887 108.800 0.035 0.000 2.175 34 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.244 34 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.244 34 G C 0.526 175.449 174.900 0.039 0.000 0.982 34 G CA 0.481 45.599 45.100 0.030 0.000 0.641 34 G HN 0.783 nan 8.290 nan 0.000 0.527 38 S N 1.365 117.125 115.700 0.100 0.000 2.513 38 S HA 0.283 4.751 4.470 -0.003 0.000 0.276 38 S C -0.423 174.172 174.600 -0.007 0.000 1.254 38 S CA -0.734 57.483 58.200 0.027 0.000 1.053 38 S CB 0.091 63.293 63.200 0.004 0.000 0.958 38 S HN 0.357 nan 8.310 nan 0.000 0.491 39 L N 6.302 127.492 121.223 -0.056 0.000 2.264 39 L HA 0.531 4.869 4.340 -0.003 0.000 0.287 39 L C -0.355 176.395 176.870 -0.201 0.000 1.039 39 L CA 0.391 55.162 54.840 -0.115 0.000 0.829 39 L CB 0.785 42.800 42.059 -0.074 0.000 1.211 39 L HN 0.670 nan 8.230 nan 0.000 0.427 40 T N 5.601 119.922 114.554 -0.389 0.000 2.856 40 T HA 0.584 4.932 4.350 -0.003 0.000 0.283 40 T C -1.038 173.374 174.700 -0.480 0.000 1.008 40 T CA -0.400 61.377 62.100 -0.537 0.000 0.997 40 T CB 1.641 69.888 68.868 -1.034 0.000 0.992 40 T HN 0.454 nan 8.240 nan 0.000 0.454 41 L N 3.811 124.865 121.223 -0.281 0.000 2.325 41 L HA 0.758 5.096 4.340 -0.003 0.000 0.281 41 L C -1.569 175.220 176.870 -0.135 0.000 1.004 41 L CA -0.908 53.817 54.840 -0.191 0.000 0.823 41 L CB 1.253 43.211 42.059 -0.169 0.000 1.236 41 L HN 0.539 nan 8.230 nan 0.000 0.415 42 L N 4.902 126.095 121.223 -0.050 0.000 2.325 42 L HA 0.538 4.876 4.340 -0.003 0.000 0.281 42 L C -0.556 176.312 176.870 -0.004 0.000 1.004 42 L CA -0.092 54.747 54.840 -0.001 0.000 0.823 42 L CB 1.115 43.247 42.059 0.121 0.000 1.236 42 L HN 0.685 nan 8.230 nan 0.000 0.415 43 H N 4.317 123.417 119.070 0.049 0.000 2.603 43 H HA 0.357 4.912 4.556 -0.003 0.000 0.370 43 H C -2.187 173.282 175.328 0.235 0.000 1.225 43 H CA -1.247 54.876 56.048 0.125 0.000 1.410 43 H CB 0.090 29.919 29.762 0.112 0.000 1.495 43 H HN 0.477 nan 8.280 nan 0.000 0.602 44 P HA 0.143 nan 4.420 nan 0.000 0.264 44 P C 0.029 177.485 177.300 0.260 0.000 1.183 44 P CA 0.887 64.135 63.100 0.247 0.000 0.763 44 P CB 0.674 32.471 31.700 0.162 0.000 0.807 45 G N 0.373 109.270 108.800 0.163 0.000 2.356 45 G HA2 0.321 4.279 3.960 -0.003 0.000 0.288 45 G HA3 0.321 4.279 3.960 -0.003 0.000 0.288 45 G C -1.983 172.721 174.900 -0.326 0.000 1.302 45 G CA -0.612 44.401 45.100 -0.145 0.000 0.887 45 G HN 0.381 nan 8.290 nan 0.000 0.521 46 V N 0.322 119.826 119.914 -0.683 0.000 2.638 46 V HA 0.746 4.864 4.120 -0.003 0.000 0.306 46 V C -1.395 174.282 176.094 -0.696 0.000 1.052 46 V CA -0.692 61.337 62.300 -0.452 0.000 0.885 46 V CB 1.379 33.091 31.823 -0.186 0.000 0.999 46 V HN 0.734 nan 8.190 nan 0.000 0.424 47 Y N 0.929 121.250 120.300 0.034 0.000 2.421 47 Y HA 0.596 5.146 4.550 -0.001 0.000 0.339 47 Y C 0.389 176.263 175.900 -0.043 0.000 0.996 47 Y CA -0.817 57.286 58.100 0.005 0.000 1.046 47 Y CB 2.302 40.777 38.460 0.024 0.000 1.226 47 Y HN 0.519 nan 8.280 nan 0.000 0.445 48 T N 5.157 119.744 114.554 0.054 0.000 2.767 48 T HA 0.735 5.083 4.350 -0.003 0.000 0.288 48 T C -0.476 174.141 174.700 -0.139 0.000 0.963 48 T CA -0.515 61.550 62.100 -0.058 0.000 1.019 48 T CB 0.270 69.113 68.868 -0.043 0.000 0.923 48 T HN 0.397 nan 8.240 nan 0.000 0.468 49 L N 1.750 122.746 121.223 -0.379 0.000 2.424 49 L HA 0.811 5.149 4.340 -0.003 0.000 0.258 49 L C -0.244 176.302 176.870 -0.539 0.000 0.995 49 L CA -0.919 53.640 54.840 -0.469 0.000 0.821 49 L CB 2.436 44.109 42.059 -0.643 0.000 1.383 49 L HN 0.599 nan 8.230 nan 0.000 0.410 50 S N 0.258 115.837 115.700 -0.201 0.000 2.541 50 S HA 0.721 5.189 4.470 -0.003 0.000 0.271 50 S C -1.476 173.185 174.600 0.101 0.000 1.133 50 S CA -0.369 57.836 58.200 0.009 0.000 0.876 50 S CB 2.135 65.338 63.200 0.006 0.000 1.105 50 S HN 0.633 nan 8.310 nan 0.000 0.470 51 S N 1.440 117.244 115.700 0.174 0.000 2.599 51 S HA 0.495 4.963 4.470 -0.003 0.000 0.294 51 S C 0.072 174.724 174.600 0.088 0.000 1.094 51 S CA -0.523 57.751 58.200 0.124 0.000 0.931 51 S CB 1.627 64.917 63.200 0.150 0.000 1.093 51 S HN 0.781 nan 8.310 nan 0.000 0.488 52 E N 0.657 120.893 120.200 0.060 0.000 2.489 52 E HA 0.136 4.484 4.350 -0.003 0.000 0.193 52 E C 0.156 176.778 176.600 0.037 0.000 1.057 52 E CA 0.124 56.550 56.400 0.043 0.000 0.866 52 E CB 0.539 30.258 29.700 0.031 0.000 0.916 52 E HN 0.490 nan 8.360 nan 0.000 0.500 53 V N -2.714 117.225 119.914 0.042 0.000 2.962 53 V HA 0.755 4.873 4.120 -0.003 0.000 0.313 53 V C -0.214 175.899 176.094 0.031 0.000 1.099 53 V CA -1.496 60.821 62.300 0.028 0.000 0.971 53 V CB 1.578 33.411 31.823 0.018 0.000 1.028 53 V HN -0.038 nan 8.190 nan 0.000 0.430 54 A N 2.379 125.208 122.820 0.015 0.000 2.498 54 A HA 0.562 4.880 4.320 -0.003 0.000 0.239 54 A C 0.186 177.769 177.584 -0.002 0.000 1.068 54 A CA 0.121 52.159 52.037 0.002 0.000 0.766 54 A CB -0.230 18.763 19.000 -0.011 0.000 1.003 54 A HN 0.980 nan 8.150 nan 0.000 0.497 55 E N 0.522 120.716 120.200 -0.011 0.000 2.293 55 E HA 0.392 4.740 4.350 -0.003 0.000 0.270 55 E C -1.105 175.477 176.600 -0.030 0.000 0.879 55 E CA -0.688 55.709 56.400 -0.005 0.000 0.756 55 E CB 2.080 31.801 29.700 0.035 0.000 1.208 55 E HN 0.572 nan 8.360 nan 0.000 0.428 56 T N 2.519 117.067 114.554 -0.011 0.000 2.749 56 T HA 0.305 4.653 4.350 -0.003 0.000 0.295 56 T C -0.038 174.675 174.700 0.022 0.000 0.936 56 T CA -0.263 61.829 62.100 -0.012 0.000 1.060 56 T CB 0.151 69.027 68.868 0.013 0.000 0.904 56 T HN 0.315 nan 8.240 nan 0.000 0.500 57 I N 3.841 124.390 120.570 -0.035 0.000 2.331 57 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 57 I C 0.230 176.339 176.117 -0.013 0.000 0.998 57 I CA -0.858 60.437 61.300 -0.007 0.000 1.267 57 I CB 0.486 38.412 38.000 -0.124 0.000 1.386 57 I HN 0.397 nan 8.210 nan 0.000 0.476 58 R N 6.846 127.375 120.500 0.048 0.000 2.265 58 R HA 0.479 4.817 4.340 -0.003 0.000 0.328 58 R C -1.419 174.911 176.300 0.050 0.000 0.969 58 R CA -0.623 55.487 56.100 0.017 0.000 0.832 58 R CB 1.380 31.679 30.300 -0.002 0.000 1.139 58 R HN 0.497 nan 8.270 nan 0.000 0.457 59 V N 6.990 126.911 119.914 0.012 0.000 2.488 59 V HA 0.081 4.199 4.120 -0.003 0.000 0.277 59 V C 1.279 177.398 176.094 0.042 0.000 1.046 59 V CA -0.025 62.301 62.300 0.044 0.000 0.986 59 V CB 1.422 33.239 31.823 -0.010 0.000 0.989 59 V HN 0.841 nan 8.190 nan 0.000 0.475 60 L N 3.032 124.290 121.223 0.059 0.000 2.253 60 L HA 0.271 4.609 4.340 -0.003 0.000 0.205 60 L C 0.966 177.853 176.870 0.030 0.000 1.078 60 L CA 0.779 55.636 54.840 0.029 0.000 0.805 60 L CB 0.378 42.443 42.059 0.010 0.000 0.963 60 L HN 0.704 nan 8.230 nan 0.000 0.459 61 S N -1.433 114.293 115.700 0.043 0.000 2.552 61 S HA 0.616 5.085 4.470 -0.003 0.000 0.272 61 S C -0.550 174.076 174.600 0.043 0.000 1.150 61 S CA 0.083 58.302 58.200 0.032 0.000 0.849 61 S CB 1.572 64.779 63.200 0.012 0.000 1.113 61 S HN 0.513 nan 8.310 nan 0.000 0.458 65 Y N 0.232 120.592 120.300 0.100 0.000 2.328 65 Y HA 0.527 5.075 4.550 -0.003 0.000 0.337 65 Y C -0.162 175.839 175.900 0.168 0.000 1.008 65 Y CA 0.053 58.220 58.100 0.111 0.000 1.129 65 Y CB 1.365 39.868 38.460 0.072 0.000 1.185 65 Y HN 0.684 nan 8.280 nan 0.000 0.476 66 Y N 4.192 124.612 120.300 0.201 0.000 2.320 66 Y HA 0.348 4.897 4.550 -0.002 0.000 0.334 66 Y C -0.707 175.334 175.900 0.235 0.000 1.055 66 Y CA -0.782 57.420 58.100 0.171 0.000 1.143 66 Y CB 0.577 39.065 38.460 0.046 0.000 1.193 66 Y HN 0.676 nan 8.280 nan 0.000 0.477 67 H N 5.915 124.695 119.070 -0.484 0.000 2.970 67 H HA 0.620 5.174 4.556 -0.003 0.000 0.315 67 H C -1.032 173.954 175.328 -0.570 0.000 0.992 67 H CA -0.798 55.016 56.048 -0.391 0.000 1.363 67 H CB 0.893 30.567 29.762 -0.146 0.000 1.532 67 H HN 1.009 nan 8.280 nan 0.000 0.514 68 A N 4.099 126.430 122.820 -0.815 0.000 2.406 68 A HA 0.040 4.358 4.320 -0.003 0.000 0.243 68 A C 0.389 177.659 177.584 -0.523 0.000 1.082 68 A CA -0.366 51.351 52.037 -0.533 0.000 0.786 68 A CB 0.164 19.057 19.000 -0.178 0.000 1.029 68 A HN 0.901 nan 8.150 nan 0.000 0.495 69 E N 0.257 120.304 120.200 -0.255 0.000 2.558 69 E HA 0.269 4.617 4.350 -0.003 0.000 0.255 69 E C 1.284 177.766 176.600 -0.196 0.000 0.968 69 E CA 1.082 57.362 56.400 -0.200 0.000 0.939 69 E CB -0.180 29.478 29.700 -0.070 0.000 0.921 69 E HN 1.516 nan 8.360 nan 0.000 0.477 70 G N 2.630 111.322 108.800 -0.179 0.000 2.196 70 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.268 70 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.268 70 G C 0.349 175.231 174.900 -0.030 0.000 0.975 70 G CA 0.232 45.294 45.100 -0.063 0.000 0.648 70 G HN 0.892 nan 8.290 nan 0.000 0.538 71 A N -0.279 122.474 122.820 -0.112 0.000 2.445 71 A HA 0.604 4.922 4.320 -0.003 0.000 0.242 71 A C 1.220 178.917 177.584 0.190 0.000 1.075 71 A CA 0.970 53.020 52.037 0.022 0.000 0.777 71 A CB 0.218 19.199 19.000 -0.031 0.000 1.013 71 A HN 0.570 nan 8.150 nan 0.000 0.493 72 N N -0.043 118.720 118.700 0.104 0.000 2.223 72 N HA -0.084 4.654 4.740 -0.003 0.000 0.185 72 N C 0.112 175.667 175.510 0.075 0.000 1.016 72 N CA 1.889 54.986 53.050 0.080 0.000 0.863 72 N CB 0.158 38.672 38.487 0.045 0.000 0.983 72 N HN 0.768 nan 8.380 nan 0.000 0.429 73 D N -1.939 118.526 120.400 0.107 0.000 2.768 73 D HA 0.201 4.839 4.640 -0.003 0.000 0.327 73 D C -1.220 175.161 176.300 0.135 0.000 1.302 73 D CA -0.425 53.608 54.000 0.055 0.000 0.897 73 D CB 1.121 41.936 40.800 0.024 0.000 1.420 73 D HN -0.121 nan 8.370 nan 0.000 0.494 74 V N -1.113 118.843 119.914 0.070 0.000 3.093 74 V HA 0.755 4.873 4.120 -0.003 0.000 0.320 74 V C -0.634 175.581 176.094 0.201 0.000 1.093 74 V CA -0.502 61.888 62.300 0.151 0.000 1.016 74 V CB 1.609 33.474 31.823 0.069 0.000 1.096 74 V HN 0.552 nan 8.190 nan 0.000 0.452 75 Q N 0.675 120.643 119.800 0.280 0.000 2.321 75 Q HA 0.401 4.739 4.340 -0.003 0.000 0.270 75 Q C -0.643 175.494 176.000 0.229 0.000 1.032 75 Q CA -0.495 55.447 55.803 0.231 0.000 0.784 75 Q CB 2.089 30.964 28.738 0.229 0.000 1.264 75 Q HN 0.983 nan 8.270 nan 0.000 0.448 76 E N 4.196 124.484 120.200 0.145 0.000 2.366 76 E HA 0.326 4.674 4.350 -0.003 0.000 0.266 76 E C -1.290 175.219 176.600 -0.153 0.000 1.051 76 E CA -0.274 56.098 56.400 -0.045 0.000 0.884 76 E CB 0.742 30.406 29.700 -0.059 0.000 1.006 76 E HN 0.562 nan 8.360 nan 0.000 0.417 77 L N 5.375 126.474 121.223 -0.207 0.000 2.385 77 L HA 0.523 4.861 4.340 -0.003 0.000 0.273 77 L C -0.058 176.701 176.870 -0.185 0.000 0.990 77 L CA -0.735 53.962 54.840 -0.238 0.000 0.821 77 L CB 1.603 43.573 42.059 -0.148 0.000 1.279 77 L HN 0.725 nan 8.230 nan 0.000 0.412 78 H N 1.298 120.319 119.070 -0.081 0.000 2.950 78 H HA 0.563 5.117 4.556 -0.004 0.000 0.272 78 H C -0.755 174.547 175.328 -0.044 0.000 1.495 78 H CA -1.125 54.884 56.048 -0.065 0.000 1.183 78 H CB 1.441 31.162 29.762 -0.068 0.000 1.867 78 H HN 0.599 nan 8.280 nan 0.000 0.597 79 A N -0.052 122.925 122.820 0.261 0.000 2.546 79 A HA 0.387 4.705 4.320 -0.003 0.000 0.243 79 A C 1.546 179.211 177.584 0.135 0.000 1.063 79 A CA 1.426 53.541 52.037 0.130 0.000 0.757 79 A CB -1.240 17.805 19.000 0.074 0.000 0.991 79 A HN 1.688 nan 8.150 nan 0.000 0.503 80 G N 2.192 111.022 108.800 0.050 0.000 2.213 80 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.236 80 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.236 80 G C -0.055 174.833 174.900 -0.020 0.000 0.991 80 G CA 0.290 45.404 45.100 0.022 0.000 0.629 80 G HN 0.807 nan 8.290 nan 0.000 0.517 81 D N 0.594 120.957 120.400 -0.062 0.000 2.313 81 D HA 0.675 5.313 4.640 -0.003 0.000 0.247 81 D C 0.410 176.650 176.300 -0.099 0.000 1.094 81 D CA 0.924 54.852 54.000 -0.119 0.000 0.925 81 D CB 1.683 42.350 40.800 -0.222 0.000 1.188 81 D HN 0.294 nan 8.370 nan 0.000 0.430 85 I N 7.093 127.534 120.570 -0.215 0.000 2.297 85 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 85 I C -2.036 174.009 176.117 -0.120 0.000 1.033 85 I CA -1.660 59.479 61.300 -0.267 0.000 1.253 85 I CB 1.864 39.603 38.000 -0.434 0.000 1.396 85 I HN 0.394 nan 8.210 nan 0.000 0.476 86 P HA 0.160 nan 4.420 nan 0.000 0.275 86 P C -0.293 177.026 177.300 0.032 0.000 1.228 86 P CA -0.322 62.772 63.100 -0.010 0.000 0.786 86 P CB 0.906 32.609 31.700 0.004 0.000 0.927 87 A N 2.678 125.521 122.820 0.039 0.000 2.429 87 A HA 0.132 4.450 4.320 -0.003 0.000 0.242 87 A C 0.824 178.448 177.584 0.067 0.000 1.088 87 A CA 0.047 52.121 52.037 0.062 0.000 0.784 87 A CB -0.819 18.206 19.000 0.041 0.000 1.038 87 A HN 0.737 nan 8.150 nan 0.000 0.501 88 N N -1.410 117.335 118.700 0.075 0.000 2.776 88 N HA -0.162 4.576 4.740 -0.003 0.000 0.249 88 N C -0.617 174.929 175.510 0.060 0.000 1.111 88 N CA 1.659 54.744 53.050 0.057 0.000 0.711 88 N CB -1.706 36.803 38.487 0.037 0.000 1.065 88 N HN 0.962 nan 8.380 nan 0.000 0.556 89 Q N -2.490 117.367 119.800 0.095 0.000 2.309 89 Q HA 0.650 4.988 4.340 -0.003 0.000 0.273 89 Q C -1.049 175.030 176.000 0.132 0.000 1.040 89 Q CA -0.686 55.169 55.803 0.087 0.000 0.834 89 Q CB 1.191 29.973 28.738 0.074 0.000 1.345 89 Q HN 0.010 nan 8.270 nan 0.000 0.414 90 S N 2.882 118.613 115.700 0.052 0.000 2.485 90 S HA 0.321 4.789 4.470 -0.003 0.000 0.312 90 S C -0.889 173.705 174.600 -0.010 0.000 1.102 90 S CA -0.615 57.583 58.200 -0.004 0.000 1.066 90 S CB -0.856 62.326 63.200 -0.030 0.000 1.102 90 S HN 0.523 nan 8.310 nan 0.000 0.519 91 Y N 1.336 121.595 120.300 -0.068 0.000 2.354 91 Y HA 0.742 5.291 4.550 -0.002 0.000 0.322 91 Y C 0.155 176.007 175.900 -0.080 0.000 1.253 91 Y CA -1.460 56.539 58.100 -0.169 0.000 1.272 91 Y CB 0.676 39.036 38.460 -0.166 0.000 1.255 91 Y HN 0.262 nan 8.280 nan 0.000 0.500 92 R N 1.954 122.475 120.500 0.035 0.000 2.637 92 R HA 0.647 4.985 4.340 -0.003 0.000 0.291 92 R C -1.508 174.915 176.300 0.204 0.000 0.963 92 R CA -0.874 55.276 56.100 0.084 0.000 0.901 92 R CB 1.810 32.173 30.300 0.105 0.000 1.160 92 R HN 0.730 nan 8.270 nan 0.000 0.457 93 L N 1.937 123.306 121.223 0.243 0.000 2.325 93 L HA 0.377 4.715 4.340 -0.003 0.000 0.281 93 L C -0.243 176.786 176.870 0.266 0.000 1.004 93 L CA -0.433 54.577 54.840 0.283 0.000 0.823 93 L CB 1.807 44.033 42.059 0.279 0.000 1.236 93 L HN 0.586 nan 8.230 nan 0.000 0.415 94 E N 3.454 123.797 120.200 0.237 0.000 2.055 94 E HA 0.432 4.780 4.350 -0.003 0.000 0.274 94 E C -0.984 175.753 176.600 0.228 0.000 0.949 94 E CA -0.520 56.004 56.400 0.207 0.000 0.775 94 E CB 1.330 31.153 29.700 0.204 0.000 1.097 94 E HN 0.326 nan 8.360 nan 0.000 0.404 98 P HA -0.113 nan 4.420 nan 0.000 0.259 98 P C -0.946 176.360 177.300 0.009 0.000 1.155 98 P CA 0.146 63.241 63.100 -0.008 0.000 0.759 98 P CB 0.306 31.961 31.700 -0.074 0.000 0.753 99 L N 4.861 126.113 121.223 0.048 0.000 2.265 99 L HA 0.312 4.650 4.340 -0.003 0.000 0.289 99 L C -0.164 176.802 176.870 0.161 0.000 1.033 99 L CA 0.164 55.078 54.840 0.124 0.000 0.814 99 L CB 0.583 42.747 42.059 0.175 0.000 1.203 99 L HN 0.254 nan 8.230 nan 0.000 0.423 100 D N 5.102 125.572 120.400 0.117 0.000 2.232 100 D HA 0.414 5.052 4.640 -0.003 0.000 0.242 100 D C -1.243 175.163 176.300 0.177 0.000 1.093 100 D CA 0.263 54.299 54.000 0.061 0.000 0.845 100 D CB 1.427 42.227 40.800 0.000 0.000 1.124 100 D HN 0.457 nan 8.370 nan 0.000 0.467 101 Y N -0.668 119.618 120.300 -0.024 0.000 2.609 101 Y HA 0.524 5.071 4.550 -0.004 0.000 0.336 101 Y C -1.748 174.144 175.900 -0.013 0.000 1.129 101 Y CA -1.320 56.769 58.100 -0.018 0.000 1.040 101 Y CB 0.970 39.427 38.460 -0.005 0.000 1.310 101 Y HN 0.110 nan 8.280 nan 0.000 0.460 102 L N 3.658 124.962 121.223 0.135 0.000 2.282 102 L HA 0.543 4.881 4.340 -0.003 0.000 0.288 102 L C -0.833 176.177 176.870 0.234 0.000 1.033 102 L CA -0.736 54.156 54.840 0.086 0.000 0.807 102 L CB 1.469 43.497 42.059 -0.052 0.000 1.209 102 L HN 0.593 nan 8.230 nan 0.000 0.423 103 L N 2.452 123.812 121.223 0.229 0.000 2.295 103 L HA 0.392 4.730 4.340 -0.003 0.000 0.285 103 L C 0.334 177.301 176.870 0.161 0.000 1.035 103 L CA -0.325 54.644 54.840 0.216 0.000 0.806 103 L CB 1.893 44.074 42.059 0.203 0.000 1.214 103 L HN 0.588 nan 8.230 nan 0.000 0.426 104 S N 1.186 116.941 115.700 0.092 0.000 2.562 104 S HA 0.237 4.705 4.470 -0.003 0.000 0.281 104 S C 0.157 174.705 174.600 -0.086 0.000 1.333 104 S CA -0.538 57.592 58.200 -0.117 0.000 1.052 104 S CB 1.055 64.178 63.200 -0.128 0.000 0.884 104 S HN 0.637 nan 8.310 nan 0.000 0.506 105 S N 0.000 115.606 115.700 -0.156 0.000 2.498 105 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 105 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 105 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517