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 2pos_1_D DATA FIRST_RESID 1 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.526 176.519 0.011 0.000 1.175 1 W CA 0.000 57.350 57.345 0.008 0.000 1.226 1 W CB 0.000 29.468 29.460 0.013 0.000 1.126 2 E N 1.535 121.914 120.200 0.299 0.000 2.324 2 E HA 0.119 4.470 4.350 0.001 0.000 0.271 2 E C 0.501 177.198 176.600 0.161 0.000 1.028 2 E CA 0.814 57.317 56.400 0.171 0.000 0.890 2 E CB 0.847 30.625 29.700 0.131 0.000 1.004 2 E HN 0.360 nan 8.360 nan 0.000 0.431 3 E N 2.612 122.883 120.200 0.118 0.000 2.473 3 E HA 0.091 4.442 4.350 0.001 0.000 0.204 3 E C 0.337 176.982 176.600 0.076 0.000 0.994 3 E CA 0.474 56.935 56.400 0.102 0.000 0.945 3 E CB 0.880 30.634 29.700 0.089 0.000 0.990 3 E HN 0.552 nan 8.360 nan 0.000 0.493 4 T N -0.059 114.534 114.554 0.064 0.000 3.176 4 T HA 0.052 4.403 4.350 0.001 0.000 0.259 4 T C 0.693 175.420 174.700 0.044 0.000 0.978 4 T CA -0.261 61.869 62.100 0.050 0.000 1.050 4 T CB 0.619 69.513 68.868 0.042 0.000 1.136 4 T HN -0.168 nan 8.240 nan 0.000 0.465 5 K N 3.626 124.052 120.400 0.043 0.000 2.447 5 K HA 0.085 4.405 4.320 0.001 0.000 0.281 5 K C -0.320 176.299 176.600 0.032 0.000 1.031 5 K CA 0.351 56.660 56.287 0.036 0.000 1.019 5 K CB 0.040 32.561 32.500 0.036 0.000 0.918 5 K HN 0.286 nan 8.250 nan 0.000 0.476 6 E N 3.158 123.376 120.200 0.029 0.000 2.331 6 E HA 0.114 4.465 4.350 0.001 0.000 0.272 6 E C -0.228 176.380 176.600 0.013 0.000 1.036 6 E CA -0.719 55.696 56.400 0.024 0.000 0.864 6 E CB 0.678 30.401 29.700 0.037 0.000 1.035 6 E HN 0.618 nan 8.360 nan 0.000 0.408 7 c N 2.535 121.126 118.600 -0.016 0.000 2.703 7 c HA 0.272 4.843 4.570 0.001 0.000 0.411 7 c C 1.039 175.129 174.090 -0.001 0.000 1.290 7 c CA -0.676 55.629 56.329 -0.040 0.000 2.054 7 c CB -0.448 41.983 42.510 -0.131 0.000 2.732 7 c HN 0.764 nan 8.230 nan 0.000 0.650 8 A N 1.671 124.497 122.820 0.010 0.000 2.466 8 A HA 0.274 4.595 4.320 0.001 0.000 0.238 8 A C 0.751 178.376 177.584 0.067 0.000 1.074 8 A CA -0.250 51.824 52.037 0.061 0.000 0.774 8 A CB -0.193 18.844 19.000 0.062 0.000 1.015 8 A HN 0.921 nan 8.150 nan 0.000 0.498 9 F N 1.914 121.875 119.950 0.019 0.000 2.250 9 F HA -0.192 4.336 4.527 0.000 0.000 0.301 9 F C 2.596 178.320 175.800 -0.126 0.000 1.077 9 F CA 2.554 60.587 58.000 0.054 0.000 1.348 9 F CB -0.368 38.652 39.000 0.033 0.000 1.040 9 F HN 0.677 nan 8.300 nan 0.000 0.509 10 T N -2.514 112.010 114.554 -0.050 0.000 2.897 10 T HA -0.258 4.093 4.350 0.001 0.000 0.271 10 T C 1.704 176.264 174.700 -0.233 0.000 1.084 10 T CA 1.349 63.382 62.100 -0.113 0.000 1.123 10 T CB -0.562 68.420 68.868 0.190 0.000 0.865 10 T HN 0.355 nan 8.240 nan 0.000 0.496 11 E N 0.907 120.950 120.200 -0.261 0.000 2.130 11 E HA -0.097 4.253 4.350 0.001 0.000 0.196 11 E C 1.516 177.865 176.600 -0.419 0.000 0.998 11 E CA 1.183 57.402 56.400 -0.302 0.000 0.806 11 E CB -0.797 28.695 29.700 -0.348 0.000 0.738 11 E HN 0.696 nan 8.360 nan 0.000 0.459 12 F N -0.692 118.882 119.950 -0.628 0.000 2.161 12 F HA -0.162 4.366 4.527 0.001 0.000 0.300 12 F C 1.783 177.355 175.800 -0.380 0.000 1.089 12 F CA 1.170 58.793 58.000 -0.629 0.000 1.282 12 F CB -0.338 38.034 39.000 -1.046 0.000 1.010 12 F HN 0.081 nan 8.300 nan 0.000 0.485 13 F N 0.148 120.092 119.950 -0.010 0.000 2.365 13 F HA -0.134 4.393 4.527 0.001 0.000 0.300 13 F C 1.979 177.773 175.800 -0.010 0.000 1.090 13 F CA 0.493 58.496 58.000 0.005 0.000 1.408 13 F CB -0.563 38.450 39.000 0.022 0.000 1.060 13 F HN -0.122 nan 8.300 nan 0.000 0.534 14 K N 0.649 121.109 120.400 0.100 0.000 2.280 14 K HA -0.091 4.230 4.320 0.001 0.000 0.202 14 K C 1.563 178.176 176.600 0.021 0.000 1.047 14 K CA 0.892 57.204 56.287 0.042 0.000 0.942 14 K CB -0.214 32.277 32.500 -0.016 0.000 0.739 14 K HN 0.398 nan 8.250 nan 0.000 0.457 15 L N 0.152 121.384 121.223 0.015 0.000 2.591 15 L HA 0.086 4.427 4.340 0.001 0.000 0.228 15 L C 2.301 179.185 176.870 0.023 0.000 1.133 15 L CA -0.133 54.706 54.840 -0.002 0.000 0.880 15 L CB -0.387 41.656 42.059 -0.028 0.000 1.033 15 L HN 0.098 nan 8.230 nan 0.000 0.450 16 A N 1.399 124.255 122.820 0.060 0.000 1.948 16 A HA -0.139 4.182 4.320 0.001 0.000 0.220 16 A C -0.012 177.587 177.584 0.025 0.000 1.177 16 A CA 1.589 53.659 52.037 0.055 0.000 0.636 16 A CB -1.596 17.448 19.000 0.073 0.000 0.815 16 A HN 0.286 nan 8.150 nan 0.000 0.449 17 P HA -0.121 nan 4.420 nan 0.000 0.221 17 P C 1.220 178.520 177.300 0.000 0.000 1.145 17 P CA 0.710 63.816 63.100 0.009 0.000 0.795 17 P CB -0.151 31.554 31.700 0.009 0.000 0.775 18 L N -1.266 119.953 121.223 -0.007 0.000 2.191 18 L HA -0.137 4.203 4.340 0.001 0.000 0.212 18 L C 2.339 179.196 176.870 -0.022 0.000 1.103 18 L CA 1.256 56.084 54.840 -0.019 0.000 0.769 18 L CB -1.069 40.968 42.059 -0.037 0.000 0.908 18 L HN -0.019 nan 8.230 nan 0.000 0.438 19 A N -0.018 122.793 122.820 -0.016 0.000 2.067 19 A HA -0.141 4.180 4.320 0.001 0.000 0.219 19 A C 2.277 179.854 177.584 -0.013 0.000 1.158 19 A CA 1.719 53.746 52.037 -0.018 0.000 0.661 19 A CB -0.347 18.648 19.000 -0.009 0.000 0.801 19 A HN 0.509 nan 8.150 nan 0.000 0.452 20 S N -1.004 114.692 115.700 -0.007 0.000 2.554 20 S HA 0.135 4.606 4.470 0.001 0.000 0.226 20 S C 0.268 174.866 174.600 -0.002 0.000 0.980 20 S CA -0.444 57.754 58.200 -0.004 0.000 0.939 20 S CB -0.271 62.929 63.200 -0.000 0.000 0.832 20 S HN 0.402 nan 8.310 nan 0.000 0.486 21 N N 2.849 121.546 118.700 -0.005 0.000 2.419 21 N HA 0.339 5.080 4.740 0.001 0.000 0.264 21 N C -2.082 173.428 175.510 -0.000 0.000 1.031 21 N CA -1.897 51.153 53.050 -0.001 0.000 0.951 21 N CB 1.630 40.116 38.487 -0.001 0.000 1.101 21 N HN -0.061 nan 8.380 nan 0.000 0.488 22 P HA -0.102 nan 4.420 nan 0.000 0.217 22 P C 0.746 178.053 177.300 0.011 0.000 1.148 22 P CA 1.105 64.210 63.100 0.007 0.000 0.828 22 P CB 0.220 31.927 31.700 0.011 0.000 0.783 23 A N -1.010 121.818 122.820 0.015 0.000 2.067 23 A HA -0.133 4.188 4.320 0.001 0.000 0.219 23 A C 2.062 179.655 177.584 0.014 0.000 1.158 23 A CA 0.983 53.033 52.037 0.022 0.000 0.661 23 A CB -1.431 17.586 19.000 0.028 0.000 0.801 23 A HN 0.157 nan 8.150 nan 0.000 0.452 24 L N 0.886 122.108 121.223 -0.001 0.000 1.970 24 L HA -0.186 4.155 4.340 0.001 0.000 0.212 24 L C 2.823 179.680 176.870 -0.021 0.000 1.071 24 L CA 3.001 57.829 54.840 -0.019 0.000 0.751 24 L CB -0.754 41.281 42.059 -0.040 0.000 0.889 24 L HN 0.482 nan 8.230 nan 0.000 0.432 25 S N -1.680 114.009 115.700 -0.018 0.000 2.383 25 S HA -0.143 4.327 4.470 0.001 0.000 0.227 25 S C 1.923 176.524 174.600 0.002 0.000 1.026 25 S CA 1.299 59.490 58.200 -0.016 0.000 0.981 25 S CB -1.242 61.949 63.200 -0.014 0.000 0.818 25 S HN 0.272 nan 8.310 nan 0.000 0.472 26 V N 1.329 121.252 119.914 0.015 0.000 2.295 26 V HA -0.186 3.934 4.120 0.001 0.000 0.246 26 V C 2.939 179.059 176.094 0.043 0.000 1.049 26 V CA 1.632 63.949 62.300 0.029 0.000 1.024 26 V CB -1.275 30.568 31.823 0.034 0.000 0.648 26 V HN 0.835 nan 8.190 nan 0.000 0.447 27 c N -0.103 118.527 118.600 0.050 0.000 2.432 27 c HA -0.187 4.383 4.570 0.001 0.000 0.277 27 c C 2.868 177.017 174.090 0.098 0.000 1.249 27 c CA 1.552 57.926 56.329 0.076 0.000 1.725 27 c CB -0.968 41.589 42.510 0.078 0.000 2.028 27 c HN 0.635 nan 8.230 nan 0.000 0.477 28 Q N 0.140 119.976 119.800 0.061 0.000 2.050 28 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 28 Q C 1.802 177.823 176.000 0.034 0.000 0.980 28 Q CA 1.996 57.818 55.803 0.032 0.000 0.840 28 Q CB -0.261 28.436 28.738 -0.069 0.000 0.898 28 Q HN 0.663 nan 8.270 nan 0.000 0.424 29 D N 0.406 120.819 120.400 0.022 0.000 2.144 29 D HA -0.108 4.532 4.640 0.001 0.000 0.199 29 D C 1.648 177.972 176.300 0.040 0.000 0.984 29 D CA 1.315 55.329 54.000 0.022 0.000 0.834 29 D CB -0.152 40.657 40.800 0.016 0.000 0.955 29 D HN 0.263 nan 8.370 nan 0.000 0.465 30 A N 0.318 123.170 122.820 0.053 0.000 2.066 30 A HA -0.050 4.271 4.320 0.001 0.000 0.218 30 A C 2.172 179.799 177.584 0.073 0.000 1.157 30 A CA 1.784 53.858 52.037 0.061 0.000 0.670 30 A CB -0.097 18.943 19.000 0.068 0.000 0.804 30 A HN 0.296 nan 8.150 nan 0.000 0.453 31 S N -3.571 112.185 115.700 0.093 0.000 2.554 31 S HA 0.415 4.886 4.470 0.001 0.000 0.227 31 S C 1.483 176.157 174.600 0.124 0.000 1.050 31 S CA 1.176 59.444 58.200 0.113 0.000 0.927 31 S CB 0.116 63.405 63.200 0.147 0.000 0.859 31 S HN 1.816 nan 8.310 nan 0.000 0.494 32 G N 0.616 109.481 108.800 0.109 0.000 2.179 32 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 32 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 32 G C -0.195 174.781 174.900 0.127 0.000 0.977 32 G CA 0.255 45.408 45.100 0.089 0.000 0.641 32 G HN 0.733 nan 8.290 nan 0.000 0.533 33 W N 2.342 123.624 121.300 -0.030 0.000 2.365 33 W HA 0.708 5.368 4.660 0.001 0.000 0.316 33 W C 0.002 176.480 176.519 -0.069 0.000 1.164 33 W CA -0.715 56.602 57.345 -0.046 0.000 1.204 33 W CB 0.898 30.327 29.460 -0.051 0.000 1.213 33 W HN 0.118 nan 8.180 nan 0.000 0.539 34 Q N 6.055 125.332 119.800 -0.872 0.000 2.337 34 Q HA 0.244 4.585 4.340 0.001 0.000 0.266 34 Q C 0.208 175.344 176.000 -1.440 0.000 1.023 34 Q CA -0.755 54.503 55.803 -0.909 0.000 0.829 34 Q CB 1.940 30.385 28.738 -0.490 0.000 1.306 34 Q HN 0.805 nan 8.270 nan 0.000 0.449 35 M N 1.931 120.822 119.600 -1.181 0.000 2.545 35 M HA 0.220 4.700 4.480 0.001 0.000 0.264 35 M C -0.565 175.430 176.300 -0.509 0.000 1.155 35 M CA 1.269 56.044 55.300 -0.876 0.000 1.162 35 M CB 0.871 33.099 32.600 -0.620 0.000 1.330 35 M HN 0.493 nan 8.290 nan 0.000 0.479 36 L N 2.916 123.886 121.223 -0.422 0.000 2.388 36 L HA 0.479 4.819 4.340 0.001 0.000 0.267 36 L C -2.230 174.458 176.870 -0.303 0.000 0.995 36 L CA -1.859 52.788 54.840 -0.323 0.000 0.864 36 L CB 1.063 42.999 42.059 -0.204 0.000 1.216 36 L HN 0.103 nan 8.230 nan 0.000 0.430 37 P HA 0.297 nan 4.420 nan 0.000 0.274 37 P C -2.715 174.211 177.300 -0.623 0.000 1.231 37 P CA -1.665 61.065 63.100 -0.616 0.000 0.790 37 P CB 0.020 31.337 31.700 -0.639 0.000 0.951 38 P HA 0.084 nan 4.420 nan 0.000 0.271 38 P C 0.329 177.421 177.300 -0.346 0.000 1.233 38 P CA 0.208 63.026 63.100 -0.470 0.000 0.764 38 P CB 0.272 31.786 31.700 -0.310 0.000 0.825 39 A N 3.547 126.154 122.820 -0.355 0.000 2.081 39 A HA 0.477 4.797 4.320 0.001 0.000 0.214 39 A C 1.153 178.717 177.584 -0.032 0.000 1.158 39 A CA 1.213 53.141 52.037 -0.181 0.000 0.724 39 A CB -0.928 17.936 19.000 -0.227 0.000 0.826 39 A HN 0.701 nan 8.150 nan 0.000 0.463 40 G N -1.945 106.838 108.800 -0.027 0.000 2.428 40 G HA2 -0.073 3.887 3.960 0.001 0.000 0.202 40 G HA3 -0.073 3.887 3.960 0.001 0.000 0.202 40 G C -0.504 174.453 174.900 0.096 0.000 1.247 40 G CA -0.470 44.603 45.100 -0.045 0.000 1.020 40 G HN 0.375 nan 8.290 nan 0.000 0.529 41 Y N 1.643 122.031 120.300 0.146 0.000 2.425 41 Y HA 0.422 4.972 4.550 0.001 0.000 0.331 41 Y C -1.361 174.574 175.900 0.059 0.000 1.157 41 Y CA -0.656 57.482 58.100 0.064 0.000 1.372 41 Y CB 0.403 38.854 38.460 -0.015 0.000 1.253 41 Y HN 0.293 nan 8.280 nan 0.000 0.536 42 P HA -0.020 nan 4.420 nan 0.000 0.265 42 P C -0.189 177.118 177.300 0.012 0.000 1.193 42 P CA -0.163 62.863 63.100 -0.123 0.000 0.765 42 P CB 0.391 31.832 31.700 -0.431 0.000 0.823 43 T N 1.340 115.930 114.554 0.059 0.000 2.813 43 T HA 0.157 4.507 4.350 0.001 0.000 0.297 43 T C -1.751 172.952 174.700 0.005 0.000 1.036 43 T CA -1.432 60.693 62.100 0.042 0.000 1.044 43 T CB -0.004 68.900 68.868 0.061 0.000 0.993 43 T HN 0.166 nan 8.240 nan 0.000 0.535 44 P HA -0.062 nan 4.420 nan 0.000 0.218 44 P C 1.170 178.469 177.300 -0.002 0.000 1.148 44 P CA 0.987 64.077 63.100 -0.016 0.000 0.822 44 P CB 0.044 31.736 31.700 -0.013 0.000 0.784 45 E N -0.393 119.815 120.200 0.015 0.000 2.047 45 E HA -0.175 4.176 4.350 0.001 0.000 0.191 45 E C 2.168 178.789 176.600 0.034 0.000 0.987 45 E CA 1.195 57.611 56.400 0.026 0.000 0.799 45 E CB -0.835 28.885 29.700 0.033 0.000 0.752 45 E HN 0.365 nan 8.360 nan 0.000 0.449 46 Q N -0.228 119.598 119.800 0.043 0.000 2.119 46 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 46 Q C 2.058 178.067 176.000 0.015 0.000 0.972 46 Q CA 0.726 56.564 55.803 0.059 0.000 0.847 46 Q CB -0.089 28.712 28.738 0.106 0.000 0.903 46 Q HN 0.161 nan 8.270 nan 0.000 0.433 47 L N 1.325 122.535 121.223 -0.021 0.000 2.046 47 L HA -0.186 4.155 4.340 0.001 0.000 0.208 47 L C 2.193 179.053 176.870 -0.016 0.000 1.077 47 L CA 1.822 56.636 54.840 -0.044 0.000 0.747 47 L CB -0.411 41.598 42.059 -0.084 0.000 0.896 47 L HN 0.046 nan 8.230 nan 0.000 0.432 48 K N -0.814 119.586 120.400 -0.000 0.000 2.063 48 K HA -0.197 4.124 4.320 0.001 0.000 0.208 48 K C 2.080 178.710 176.600 0.050 0.000 1.048 48 K CA 1.735 58.035 56.287 0.022 0.000 0.928 48 K CB -0.177 32.337 32.500 0.023 0.000 0.713 48 K HN 0.364 nan 8.250 nan 0.000 0.442 49 L N 0.227 121.482 121.223 0.053 0.000 2.044 49 L HA -0.151 4.190 4.340 0.001 0.000 0.205 49 L C 2.636 179.564 176.870 0.095 0.000 1.075 49 L CA 1.141 56.024 54.840 0.072 0.000 0.747 49 L CB -0.303 41.797 42.059 0.069 0.000 0.903 49 L HN 0.252 nan 8.230 nan 0.000 0.435 50 M N -1.043 118.606 119.600 0.082 0.000 2.108 50 M HA -0.263 4.217 4.480 0.001 0.000 0.261 50 M C 2.408 178.817 176.300 0.183 0.000 1.066 50 M CA 1.596 56.954 55.300 0.097 0.000 1.107 50 M CB -0.684 31.943 32.600 0.044 0.000 1.356 50 M HN 0.382 nan 8.290 nan 0.000 0.406 51 c N -0.010 118.680 118.600 0.149 0.000 2.437 51 c HA -0.004 4.566 4.570 0.001 0.000 0.283 51 c C 2.344 176.666 174.090 0.387 0.000 1.424 51 c CA 0.909 57.372 56.329 0.223 0.000 1.782 51 c CB -1.720 40.824 42.510 0.058 0.000 1.833 51 c HN 0.747 nan 8.230 nan 0.000 0.532 52 G N -0.517 108.430 108.800 0.245 0.000 3.434 52 G HA2 0.228 4.189 3.960 0.001 0.000 0.258 52 G HA3 0.228 4.189 3.960 0.001 0.000 0.258 52 G C 0.169 175.186 174.900 0.195 0.000 1.128 52 G CA 0.279 45.495 45.100 0.193 0.000 0.792 52 G HN 0.469 nan 8.290 nan 0.000 0.539 53 T N 0.864 115.583 114.554 0.276 0.000 2.833 53 T HA 0.502 4.853 4.350 0.001 0.000 0.297 53 T C 1.348 176.245 174.700 0.329 0.000 1.015 53 T CA 0.155 62.390 62.100 0.225 0.000 0.963 53 T CB 1.690 70.654 68.868 0.161 0.000 0.955 53 T HN 0.116 nan 8.240 nan 0.000 0.449 54 A N 3.034 125.993 122.820 0.231 0.000 1.917 54 A HA -0.140 4.180 4.320 0.001 0.000 0.219 54 A C 1.986 179.727 177.584 0.262 0.000 1.182 54 A CA 1.702 53.873 52.037 0.222 0.000 0.633 54 A CB -0.440 18.617 19.000 0.095 0.000 0.819 54 A HN 0.760 nan 8.150 nan 0.000 0.448 55 E N -0.983 119.321 120.200 0.173 0.000 2.268 55 E HA -0.106 4.244 4.350 0.001 0.000 0.195 55 E C 1.806 178.471 176.600 0.107 0.000 0.995 55 E CA 1.007 57.481 56.400 0.123 0.000 0.836 55 E CB -0.590 29.159 29.700 0.082 0.000 0.763 55 E HN 0.675 nan 8.360 nan 0.000 0.491 56 c N -0.205 118.466 118.600 0.118 0.000 2.457 56 c HA -0.049 4.522 4.570 0.001 0.000 0.278 56 c C 2.098 176.084 174.090 -0.173 0.000 1.309 56 c CA 0.174 56.470 56.329 -0.056 0.000 1.735 56 c CB -0.942 41.502 42.510 -0.110 0.000 1.992 56 c HN 0.375 nan 8.230 nan 0.000 0.493 57 F N 1.385 121.371 119.950 0.059 0.000 2.134 57 F HA -0.152 4.376 4.527 0.001 0.000 0.299 57 F C 2.597 178.416 175.800 0.031 0.000 1.097 57 F CA 1.860 59.920 58.000 0.100 0.000 1.264 57 F CB -1.405 37.689 39.000 0.156 0.000 1.001 57 F HN 0.116 nan 8.300 nan 0.000 0.479 58 T N 0.737 115.413 114.554 0.203 0.000 2.684 58 T HA -0.208 4.142 4.350 0.001 0.000 0.267 58 T C 1.990 176.718 174.700 0.046 0.000 1.036 58 T CA 1.395 63.560 62.100 0.109 0.000 1.148 58 T CB -0.612 68.310 68.868 0.090 0.000 0.863 58 T HN 0.108 nan 8.240 nan 0.000 0.436 59 L N 1.172 122.401 121.223 0.009 0.000 2.017 59 L HA -0.033 4.307 4.340 0.001 0.000 0.208 59 L C 2.112 178.944 176.870 -0.063 0.000 1.073 59 L CA 1.588 56.414 54.840 -0.023 0.000 0.745 59 L CB -0.744 41.304 42.059 -0.018 0.000 0.894 59 L HN 0.169 nan 8.230 nan 0.000 0.432 60 I N -0.142 120.335 120.570 -0.156 0.000 2.226 60 I HA -0.263 3.908 4.170 0.001 0.000 0.245 60 I C 2.125 178.210 176.117 -0.053 0.000 1.100 60 I CA 1.331 62.516 61.300 -0.193 0.000 1.374 60 I CB -1.376 36.376 38.000 -0.414 0.000 1.057 60 I HN 0.323 nan 8.210 nan 0.000 0.413 61 D N 1.072 121.477 120.400 0.008 0.000 2.144 61 D HA -0.101 4.539 4.640 0.001 0.000 0.199 61 D C 2.271 178.585 176.300 0.024 0.000 0.984 61 D CA 1.442 55.468 54.000 0.043 0.000 0.834 61 D CB -0.040 40.808 40.800 0.080 0.000 0.955 61 D HN 0.296 nan 8.370 nan 0.000 0.465 62 A N 0.541 123.369 122.820 0.013 0.000 1.933 62 A HA -0.127 4.194 4.320 0.001 0.000 0.218 62 A C 2.331 179.913 177.584 -0.002 0.000 1.175 62 A CA 0.855 52.897 52.037 0.008 0.000 0.628 62 A CB -0.632 18.371 19.000 0.005 0.000 0.814 62 A HN 0.212 nan 8.150 nan 0.000 0.444 63 I N -0.655 119.906 120.570 -0.015 0.000 2.252 63 I HA -0.244 3.926 4.170 0.001 0.000 0.245 63 I C 2.387 178.495 176.117 -0.015 0.000 1.102 63 I CA 1.389 62.675 61.300 -0.024 0.000 1.385 63 I CB -0.301 37.677 38.000 -0.038 0.000 1.064 63 I HN 0.256 nan 8.210 nan 0.000 0.414 64 K N 1.106 121.503 120.400 -0.004 0.000 2.074 64 K HA -0.179 4.141 4.320 0.001 0.000 0.209 64 K C 2.123 178.734 176.600 0.018 0.000 1.048 64 K CA 1.654 57.949 56.287 0.014 0.000 0.926 64 K CB -0.302 32.218 32.500 0.032 0.000 0.713 64 K HN 0.332 nan 8.250 nan 0.000 0.444 65 A N 0.780 123.610 122.820 0.016 0.000 2.172 65 A HA -0.034 4.286 4.320 0.001 0.000 0.216 65 A C 1.736 179.327 177.584 0.012 0.000 1.154 65 A CA 0.882 52.929 52.037 0.018 0.000 0.701 65 A CB -0.358 18.653 19.000 0.019 0.000 0.789 65 A HN 0.178 nan 8.150 nan 0.000 0.465 66 L N -1.471 119.755 121.223 0.005 0.000 2.592 66 L HA 0.098 4.438 4.340 0.001 0.000 0.227 66 L C -0.127 176.742 176.870 -0.000 0.000 1.127 66 L CA -0.006 54.834 54.840 0.000 0.000 0.884 66 L CB -0.649 41.403 42.059 -0.010 0.000 1.065 66 L HN 0.460 nan 8.230 nan 0.000 0.457 67 N N -0.754 117.950 118.700 0.006 0.000 2.708 67 N HA -0.122 4.619 4.740 0.001 0.000 0.255 67 N C -2.491 173.019 175.510 0.000 0.000 1.046 67 N CA -0.170 52.887 53.050 0.012 0.000 0.715 67 N CB -0.955 37.542 38.487 0.017 0.000 0.895 67 N HN 0.253 nan 8.380 nan 0.000 0.545 68 P HA -0.012 nan 4.420 nan 0.000 0.268 68 P C -0.252 177.042 177.300 -0.011 0.000 1.205 68 P CA 0.214 63.291 63.100 -0.039 0.000 0.771 68 P CB 0.676 32.337 31.700 -0.064 0.000 0.858 69 N N 1.498 120.184 118.700 -0.024 0.000 2.467 69 N HA 0.033 4.774 4.740 0.001 0.000 0.262 69 N C 0.018 175.547 175.510 0.031 0.000 1.234 69 N CA 0.093 53.147 53.050 0.008 0.000 0.952 69 N CB 0.204 38.687 38.487 -0.007 0.000 1.158 69 N HN 0.438 nan 8.380 nan 0.000 0.463 70 D N 1.078 121.531 120.400 0.088 0.000 2.470 70 D HA 0.212 4.852 4.640 0.001 0.000 0.226 70 D C -0.589 175.769 176.300 0.097 0.000 1.196 70 D CA -0.297 53.795 54.000 0.153 0.000 0.979 70 D CB -0.624 40.310 40.800 0.224 0.000 1.059 70 D HN 0.454 nan 8.370 nan 0.000 0.515 71 c N 1.594 120.223 118.600 0.049 0.000 3.306 71 c HA 0.534 5.104 4.570 0.001 0.000 0.335 71 c C -0.717 173.369 174.090 -0.008 0.000 1.382 71 c CA -1.189 55.154 56.329 0.024 0.000 1.254 71 c CB 0.572 43.082 42.510 -0.000 0.000 1.555 71 c HN 0.268 nan 8.230 nan 0.000 0.463 72 I N 2.415 122.984 120.570 -0.002 0.000 2.337 72 I HA 0.338 4.508 4.170 0.001 0.000 0.291 72 I C 0.086 176.170 176.117 -0.056 0.000 1.046 72 I CA -0.051 61.240 61.300 -0.015 0.000 1.324 72 I CB 0.767 38.780 38.000 0.022 0.000 1.409 72 I HN 0.687 nan 8.210 nan 0.000 0.494 73 L N 8.687 129.837 121.223 -0.121 0.000 2.290 73 L HA 0.367 4.708 4.340 0.001 0.000 0.284 73 L C -0.301 176.543 176.870 -0.042 0.000 1.078 73 L CA 0.072 54.795 54.840 -0.195 0.000 0.815 73 L CB 1.171 42.998 42.059 -0.386 0.000 1.162 73 L HN 0.296 nan 8.230 nan 0.000 0.435 74 V N 6.229 126.198 119.914 0.091 0.000 2.417 74 V HA 0.398 4.519 4.120 0.001 0.000 0.291 74 V C -0.754 175.588 176.094 0.414 0.000 1.024 74 V CA -0.395 62.023 62.300 0.197 0.000 0.861 74 V CB 1.310 33.218 31.823 0.143 0.000 0.985 74 V HN 0.625 nan 8.190 nan 0.000 0.436 75 F N 4.596 124.651 119.950 0.175 0.000 2.810 75 F HA 0.638 5.165 4.527 -0.000 0.000 0.373 75 F C 0.823 176.659 175.800 0.059 0.000 1.174 75 F CA 0.728 58.820 58.000 0.153 0.000 1.141 75 F CB 0.899 39.998 39.000 0.164 0.000 1.420 75 F HN 0.829 nan 8.300 nan 0.000 0.518 76 G N 4.178 112.913 108.800 -0.108 0.000 2.596 76 G HA2 -0.380 3.580 3.960 0.001 0.000 0.304 76 G HA3 -0.380 3.580 3.960 0.001 0.000 0.304 76 G C 0.651 175.568 174.900 0.028 0.000 1.189 76 G CA 0.620 45.683 45.100 -0.062 0.000 0.986 76 G HN 0.461 nan 8.290 nan 0.000 0.548 77 D N 0.622 121.052 120.400 0.050 0.000 2.349 77 D HA 0.254 4.894 4.640 0.001 0.000 0.224 77 D C 1.085 177.431 176.300 0.077 0.000 1.029 77 D CA 0.451 54.484 54.000 0.055 0.000 0.879 77 D CB 0.218 41.044 40.800 0.043 0.000 0.906 77 D HN 0.306 nan 8.370 nan 0.000 0.528 78 V N 1.688 121.670 119.914 0.114 0.000 2.432 78 V HA 0.258 4.379 4.120 0.001 0.000 0.271 78 V C 0.408 176.555 176.094 0.089 0.000 1.046 78 V CA -0.212 62.150 62.300 0.103 0.000 0.945 78 V CB 0.949 32.848 31.823 0.126 0.000 0.992 78 V HN -0.075 nan 8.190 nan 0.000 0.471 79 R N 6.209 126.734 120.500 0.041 0.000 2.502 79 R HA 0.795 5.136 4.340 0.001 0.000 0.300 79 R C -1.120 175.144 176.300 -0.060 0.000 0.984 79 R CA -0.627 55.485 56.100 0.020 0.000 0.882 79 R CB 1.986 32.318 30.300 0.053 0.000 1.180 79 R HN 0.763 nan 8.270 nan 0.000 0.444 80 L N -0.345 120.787 121.223 -0.152 0.000 2.465 80 L HA 0.630 4.971 4.340 0.001 0.000 0.257 80 L C -1.315 175.430 176.870 -0.208 0.000 0.988 80 L CA -1.077 53.545 54.840 -0.362 0.000 0.827 80 L CB 2.489 44.078 42.059 -0.784 0.000 1.397 80 L HN 0.364 nan 8.230 nan 0.000 0.410 81 N N 1.846 120.485 118.700 -0.101 0.000 2.462 81 N HA 0.241 4.982 4.740 0.001 0.000 0.242 81 N C 0.566 175.979 175.510 -0.161 0.000 1.010 81 N CA -0.260 52.740 53.050 -0.083 0.000 0.939 81 N CB 1.844 40.320 38.487 -0.018 0.000 1.127 81 N HN 0.680 nan 8.380 nan 0.000 0.509 82 V N 4.455 124.260 119.914 -0.180 0.000 2.427 82 V HA -0.173 3.947 4.120 0.001 0.000 0.248 82 V C 2.426 178.420 176.094 -0.166 0.000 1.051 82 V CA 1.495 63.692 62.300 -0.173 0.000 1.048 82 V CB -0.394 31.326 31.823 -0.173 0.000 0.666 82 V HN 0.663 nan 8.190 nan 0.000 0.456 83 K N 0.444 120.744 120.400 -0.166 0.000 2.057 83 K HA -0.227 4.093 4.320 0.001 0.000 0.206 83 K C 2.312 178.617 176.600 -0.490 0.000 1.050 83 K CA 1.685 57.873 56.287 -0.165 0.000 0.935 83 K CB -0.140 32.371 32.500 0.018 0.000 0.715 83 K HN 0.387 nan 8.250 nan 0.000 0.439 84 K N 0.775 120.649 120.400 -0.876 0.000 2.032 84 K HA -0.195 4.125 4.320 0.001 0.000 0.209 84 K C 2.217 178.479 176.600 -0.564 0.000 1.048 84 K CA 1.443 56.882 56.287 -1.414 0.000 0.927 84 K CB -0.242 31.492 32.500 -1.277 0.000 0.712 84 K HN 0.129 nan 8.250 nan 0.000 0.441 85 L N 1.260 122.354 121.223 -0.215 0.000 1.978 85 L HA -0.210 4.130 4.340 0.001 0.000 0.218 85 L C 2.237 179.059 176.870 -0.080 0.000 1.075 85 L CA 2.182 56.998 54.840 -0.040 0.000 0.767 85 L CB -0.662 41.376 42.059 -0.035 0.000 0.890 85 L HN 0.228 nan 8.230 nan 0.000 0.434 86 V N -4.438 115.414 119.914 -0.105 0.000 2.548 86 V HA -0.138 3.982 4.120 0.001 0.000 0.249 86 V C 2.153 178.255 176.094 0.014 0.000 1.055 86 V CA 1.982 64.250 62.300 -0.054 0.000 1.065 86 V CB -1.527 30.264 31.823 -0.053 0.000 0.681 86 V HN 0.557 nan 8.190 nan 0.000 0.462 87 T N 0.602 115.145 114.554 -0.017 0.000 2.812 87 T HA -0.055 4.296 4.350 0.001 0.000 0.264 87 T C 1.737 176.487 174.700 0.083 0.000 1.042 87 T CA 1.850 64.002 62.100 0.087 0.000 1.140 87 T CB -0.245 68.764 68.868 0.234 0.000 0.870 87 T HN 0.653 nan 8.240 nan 0.000 0.445 88 E N -0.008 120.196 120.200 0.006 0.000 2.478 88 E HA 0.102 4.452 4.350 0.001 0.000 0.194 88 E C 1.472 178.035 176.600 -0.063 0.000 1.045 88 E CA -0.147 56.241 56.400 -0.019 0.000 0.868 88 E CB -0.077 29.578 29.700 -0.075 0.000 0.885 88 E HN 0.444 nan 8.360 nan 0.000 0.505 89 F N 2.629 122.481 119.950 -0.163 0.000 2.046 89 F HA -0.212 4.316 4.527 0.001 0.000 0.297 89 F C 1.978 177.644 175.800 -0.224 0.000 1.123 89 F CA 1.727 59.588 58.000 -0.232 0.000 1.199 89 F CB -0.007 38.821 39.000 -0.286 0.000 0.972 89 F HN -0.092 nan 8.300 nan 0.000 0.474 90 E N 0.245 120.256 120.200 -0.315 0.000 2.058 90 E HA -0.196 4.155 4.350 0.001 0.000 0.194 90 E C -0.251 176.076 176.600 -0.455 0.000 0.997 90 E CA 1.699 57.913 56.400 -0.311 0.000 0.801 90 E CB -1.524 28.254 29.700 0.130 0.000 0.746 90 E HN 0.381 nan 8.360 nan 0.000 0.450 91 P HA -0.131 nan 4.420 nan 0.000 0.220 91 P C 1.450 178.254 177.300 -0.827 0.000 1.148 91 P CA 1.447 64.161 63.100 -0.643 0.000 0.803 91 P CB -0.104 31.439 31.700 -0.261 0.000 0.782 92 S N -2.069 113.274 115.700 -0.595 0.000 2.507 92 S HA -0.132 4.338 4.470 0.001 0.000 0.235 92 S C 1.804 176.088 174.600 -0.526 0.000 0.988 92 S CA 0.865 58.777 58.200 -0.480 0.000 0.944 92 S CB -1.749 61.237 63.200 -0.357 0.000 0.762 92 S HN 0.143 nan 8.310 nan 0.000 0.526 93 c N 1.039 119.215 118.600 -0.706 0.000 2.448 93 c HA 0.354 4.925 4.570 0.001 0.000 0.280 93 c C 0.813 174.800 174.090 -0.173 0.000 1.398 93 c CA -0.161 55.915 56.329 -0.421 0.000 1.774 93 c CB -1.798 40.566 42.510 -0.243 0.000 1.888 93 c HN 0.801 nan 8.230 nan 0.000 0.519 94 F N 0.000 119.894 119.950 -0.093 0.000 2.286 94 F HA 0.000 4.528 4.527 0.001 0.000 0.279 94 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 94 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574