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 1dnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.004 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 P HA 0.159 nan 4.420 nan 0.000 0.269 2 P C 0.783 178.082 177.300 -0.001 0.000 1.211 2 P CA 0.079 63.180 63.100 0.002 0.000 0.781 2 P CB 0.699 32.401 31.700 0.004 0.000 0.877 3 E N 0.111 120.309 120.200 -0.003 0.000 2.072 3 E HA -0.152 4.223 4.350 0.041 0.000 0.190 3 E C 0.408 177.002 176.600 -0.010 0.000 0.982 3 E CA 0.905 57.302 56.400 -0.005 0.000 0.803 3 E CB 0.243 29.941 29.700 -0.005 0.000 0.755 3 E HN 0.447 nan 8.360 nan 0.000 0.453 4 Q N 0.071 119.863 119.800 -0.015 0.000 2.433 4 Q HA 0.286 4.650 4.340 0.041 0.000 0.279 4 Q C -2.021 173.960 176.000 -0.033 0.000 1.105 4 Q CA -0.687 55.100 55.803 -0.026 0.000 0.815 4 Q CB 2.024 30.744 28.738 -0.029 0.000 1.403 4 Q HN 0.160 nan 8.270 nan 0.000 0.435 5 D N 0.744 121.111 120.400 -0.054 0.000 2.871 5 D HA 0.147 4.812 4.640 0.041 0.000 0.209 5 D C -0.654 175.557 176.300 -0.149 0.000 1.292 5 D CA -0.603 53.353 54.000 -0.073 0.000 0.869 5 D CB 1.031 41.813 40.800 -0.029 0.000 1.663 5 D HN 0.456 nan 8.370 nan 0.000 0.557 6 K N 0.341 120.564 120.400 -0.294 0.000 2.243 6 K HA 0.125 4.469 4.320 0.041 0.000 0.201 6 K C -0.346 175.840 176.600 -0.690 0.000 1.051 6 K CA 0.962 56.901 56.287 -0.581 0.000 0.970 6 K CB 0.187 32.129 32.500 -0.929 0.000 0.755 6 K HN 0.388 nan 8.250 nan 0.000 0.465 7 Y N -0.142 120.164 120.300 0.010 0.000 2.570 7 Y HA 0.411 4.985 4.550 0.041 0.000 0.345 7 Y C -0.137 175.769 175.900 0.011 0.000 1.014 7 Y CA -1.478 56.629 58.100 0.011 0.000 1.063 7 Y CB 0.933 39.398 38.460 0.010 0.000 1.272 7 Y HN -0.320 nan 8.280 nan 0.000 0.477 8 R N 0.571 121.185 120.500 0.190 0.000 2.679 8 R HA 0.220 4.585 4.340 0.041 0.000 0.268 8 R C 0.188 176.548 176.300 0.099 0.000 1.044 8 R CA 0.057 56.222 56.100 0.108 0.000 1.105 8 R CB 0.317 30.668 30.300 0.085 0.000 0.989 8 R HN 0.836 nan 8.270 nan 0.000 0.447 9 T N -0.782 113.811 114.554 0.064 0.000 2.813 9 T HA 0.108 4.483 4.350 0.041 0.000 0.297 9 T C 1.599 176.320 174.700 0.035 0.000 1.036 9 T CA -0.866 61.263 62.100 0.048 0.000 1.044 9 T CB 0.652 69.540 68.868 0.033 0.000 0.993 9 T HN 0.312 nan 8.240 nan 0.000 0.535 10 I N 1.694 122.278 120.570 0.023 0.000 2.286 10 I HA -0.104 4.091 4.170 0.041 0.000 0.245 10 I C 2.869 178.992 176.117 0.010 0.000 1.104 10 I CA 1.945 63.253 61.300 0.012 0.000 1.397 10 I CB -1.529 36.473 38.000 0.004 0.000 1.072 10 I HN 0.981 nan 8.210 nan 0.000 0.417 11 T N -2.024 112.535 114.554 0.009 0.000 3.085 11 T HA 0.133 4.507 4.350 0.041 0.000 0.263 11 T C 1.631 176.335 174.700 0.006 0.000 1.127 11 T CA 0.877 62.979 62.100 0.004 0.000 1.103 11 T CB 0.066 68.934 68.868 0.000 0.000 0.921 11 T HN 0.488 nan 8.240 nan 0.000 0.510 12 G N 0.957 109.766 108.800 0.014 0.000 2.199 12 G HA2 -0.292 3.692 3.960 0.041 0.000 0.254 12 G HA3 -0.292 3.692 3.960 0.041 0.000 0.254 12 G C 0.025 174.934 174.900 0.015 0.000 0.982 12 G CA 0.171 45.282 45.100 0.017 0.000 0.632 12 G HN 0.801 nan 8.290 nan 0.000 0.529 13 M N 0.705 120.311 119.600 0.011 0.000 2.250 13 M HA 0.460 4.965 4.480 0.041 0.000 0.337 13 M C 1.546 177.854 176.300 0.014 0.000 1.161 13 M CA 1.367 56.673 55.300 0.009 0.000 1.088 13 M CB 0.044 32.648 32.600 0.006 0.000 1.639 13 M HN 1.004 nan 8.290 nan 0.000 0.447 14 c N 2.612 121.219 118.600 0.013 0.000 4.933 14 c HA -0.195 4.400 4.570 0.041 0.000 0.249 14 c C 2.075 176.175 174.090 0.016 0.000 1.406 14 c CA 0.699 57.036 56.329 0.013 0.000 1.505 14 c CB -3.197 39.321 42.510 0.013 0.000 1.870 14 c HN 1.064 nan 8.230 nan 0.000 0.651 15 N N 1.776 120.487 118.700 0.019 0.000 2.069 15 N HA -0.122 4.643 4.740 0.041 0.000 0.191 15 N C 0.411 175.933 175.510 0.020 0.000 1.031 15 N CA 1.542 54.605 53.050 0.022 0.000 0.852 15 N CB -0.186 38.317 38.487 0.027 0.000 1.018 15 N HN 0.811 nan 8.380 nan 0.000 0.423 16 N N 0.811 119.523 118.700 0.020 0.000 2.439 16 N HA 0.094 4.858 4.740 0.041 0.000 0.249 16 N C 0.620 176.140 175.510 0.015 0.000 1.003 16 N CA -0.179 52.883 53.050 0.019 0.000 0.942 16 N CB 0.762 39.263 38.487 0.023 0.000 1.115 16 N HN 0.191 nan 8.380 nan 0.000 0.505 17 R N 2.451 122.959 120.500 0.013 0.000 2.090 17 R HA 0.019 4.384 4.340 0.041 0.000 0.228 17 R C 1.700 178.006 176.300 0.010 0.000 1.110 17 R CA 1.020 57.126 56.100 0.010 0.000 0.973 17 R CB 0.213 30.517 30.300 0.007 0.000 0.869 17 R HN 0.520 nan 8.270 nan 0.000 0.440 18 R N -0.396 120.111 120.500 0.011 0.000 2.115 18 R HA 0.029 4.393 4.340 0.041 0.000 0.226 18 R C 0.719 177.026 176.300 0.012 0.000 1.100 18 R CA 0.821 56.928 56.100 0.011 0.000 0.980 18 R CB 0.143 30.450 30.300 0.012 0.000 0.875 18 R HN -0.081 nan 8.270 nan 0.000 0.445 19 S N 0.507 116.215 115.700 0.014 0.000 2.216 19 S HA 0.236 4.730 4.470 0.041 0.000 0.156 19 S C -2.080 172.527 174.600 0.013 0.000 1.665 19 S CA -1.449 56.759 58.200 0.014 0.000 1.262 19 S CB 1.099 64.309 63.200 0.018 0.000 1.207 19 S HN -0.011 nan 8.310 nan 0.000 0.427 20 P HA -0.080 nan 4.420 nan 0.000 0.229 20 P C 1.201 178.504 177.300 0.006 0.000 1.150 20 P CA 1.023 64.128 63.100 0.009 0.000 0.765 20 P CB -0.361 31.343 31.700 0.007 0.000 0.783 21 T N -3.833 110.723 114.554 0.004 0.000 3.081 21 T HA 0.126 4.500 4.350 0.041 0.000 0.250 21 T C 0.909 175.608 174.700 -0.001 0.000 1.100 21 T CA -0.224 61.874 62.100 -0.003 0.000 1.038 21 T CB -0.699 68.163 68.868 -0.010 0.000 0.962 21 T HN -0.032 nan 8.240 nan 0.000 0.516 22 L N 2.198 123.426 121.223 0.009 0.000 2.562 22 L HA 0.376 4.741 4.340 0.041 0.000 0.271 22 L C 1.684 178.565 176.870 0.018 0.000 1.167 22 L CA 0.963 55.813 54.840 0.017 0.000 0.917 22 L CB -0.232 41.845 42.059 0.029 0.000 1.187 22 L HN 0.609 nan 8.230 nan 0.000 0.482 23 G N 2.269 111.077 108.800 0.013 0.000 2.199 23 G HA2 -0.265 3.720 3.960 0.041 0.000 0.254 23 G HA3 -0.265 3.720 3.960 0.041 0.000 0.254 23 G C 0.428 175.329 174.900 0.003 0.000 0.982 23 G CA 0.029 45.138 45.100 0.016 0.000 0.632 23 G HN 0.911 nan 8.290 nan 0.000 0.529 24 A N 0.360 123.176 122.820 -0.007 0.000 2.332 24 A HA 0.749 5.094 4.320 0.041 0.000 0.258 24 A C 1.060 178.624 177.584 -0.034 0.000 1.087 24 A CA 0.954 52.983 52.037 -0.013 0.000 0.802 24 A CB 0.405 19.398 19.000 -0.012 0.000 1.042 24 A HN 1.952 nan 8.150 nan 0.000 0.489 25 S N 1.310 116.992 115.700 -0.030 0.000 2.603 25 S HA 0.309 4.803 4.470 0.041 0.000 0.268 25 S C 0.234 174.798 174.600 -0.060 0.000 1.317 25 S CA -0.166 58.008 58.200 -0.043 0.000 1.012 25 S CB 0.273 63.461 63.200 -0.019 0.000 0.926 25 S HN 0.815 nan 8.310 nan 0.000 0.539 26 N N 0.847 119.496 118.700 -0.085 0.000 2.756 26 N HA -0.120 4.644 4.740 0.041 0.000 0.248 26 N C -0.938 174.508 175.510 -0.108 0.000 1.062 26 N CA 0.709 53.704 53.050 -0.093 0.000 0.696 26 N CB -0.843 37.612 38.487 -0.053 0.000 0.946 26 N HN 0.599 nan 8.380 nan 0.000 0.548 27 R N -0.306 120.101 120.500 -0.155 0.000 2.837 27 R HA 0.723 5.088 4.340 0.041 0.000 0.271 27 R C 0.067 176.226 176.300 -0.235 0.000 0.993 27 R CA -0.550 55.462 56.100 -0.147 0.000 0.931 27 R CB 1.074 31.310 30.300 -0.108 0.000 1.206 27 R HN 0.170 nan 8.270 nan 0.000 0.474 28 A N 1.755 124.473 122.820 -0.169 0.000 2.445 28 A HA 0.352 4.696 4.320 0.041 0.000 0.242 28 A C -0.239 177.229 177.584 -0.194 0.000 1.075 28 A CA -0.046 51.887 52.037 -0.174 0.000 0.777 28 A CB -0.178 18.790 19.000 -0.054 0.000 1.013 28 A HN 0.495 nan 8.150 nan 0.000 0.493 29 F N 0.802 120.721 119.950 -0.053 0.000 2.545 29 F HA 0.252 4.805 4.527 0.043 0.000 0.348 29 F C 1.014 176.769 175.800 -0.074 0.000 1.163 29 F CA 0.542 58.495 58.000 -0.080 0.000 1.331 29 F CB 0.650 39.583 39.000 -0.111 0.000 1.138 29 F HN 0.376 nan 8.300 nan 0.000 0.602 30 V N 4.087 124.068 119.914 0.111 0.000 2.732 30 V HA 0.344 4.489 4.120 0.041 0.000 0.297 30 V C -0.085 175.986 176.094 -0.039 0.000 1.060 30 V CA -0.643 61.683 62.300 0.044 0.000 1.038 30 V CB 0.997 32.855 31.823 0.057 0.000 1.003 30 V HN 0.639 nan 8.190 nan 0.000 0.481 31 R N 4.886 125.396 120.500 0.016 0.000 2.393 31 R HA 0.264 4.629 4.340 0.041 0.000 0.310 31 R C -0.239 176.144 176.300 0.139 0.000 0.968 31 R CA -0.552 55.546 56.100 -0.003 0.000 0.867 31 R CB 1.253 31.581 30.300 0.046 0.000 1.124 31 R HN 0.816 nan 8.270 nan 0.000 0.450 32 W N 2.304 123.614 121.300 0.016 0.000 2.863 32 W HA 0.205 4.889 4.660 0.040 0.000 0.258 32 W C 0.196 176.720 176.519 0.007 0.000 1.298 32 W CA 0.198 57.550 57.345 0.012 0.000 1.451 32 W CB -0.038 29.425 29.460 0.004 0.000 1.107 32 W HN 0.340 nan 8.180 nan 0.000 0.641 33 L N -0.478 120.867 121.223 0.204 0.000 2.409 33 L HA 0.381 4.746 4.340 0.041 0.000 0.255 33 L C -2.189 174.728 176.870 0.078 0.000 1.027 33 L CA -2.067 52.844 54.840 0.118 0.000 0.834 33 L CB 1.672 43.786 42.059 0.091 0.000 1.426 33 L HN -0.501 nan 8.230 nan 0.000 0.411 34 P HA 0.178 nan 4.420 nan 0.000 0.268 34 P C -0.719 176.599 177.300 0.030 0.000 1.205 34 P CA -0.224 62.910 63.100 0.056 0.000 0.771 34 P CB 0.680 32.414 31.700 0.058 0.000 0.858 35 A N 2.859 125.695 122.820 0.027 0.000 2.425 35 A HA 0.148 4.493 4.320 0.041 0.000 0.242 35 A C 0.068 177.601 177.584 -0.085 0.000 1.077 35 A CA -0.073 51.924 52.037 -0.067 0.000 0.781 35 A CB -0.013 18.982 19.000 -0.008 0.000 1.020 35 A HN 0.589 nan 8.150 nan 0.000 0.494 36 E N 0.758 120.816 120.200 -0.236 0.000 2.255 36 E HA 0.408 4.783 4.350 0.041 0.000 0.245 36 E C -1.837 174.626 176.600 -0.228 0.000 0.909 36 E CA 0.007 56.361 56.400 -0.077 0.000 0.747 36 E CB 1.117 30.852 29.700 0.058 0.000 1.215 36 E HN 0.609 nan 8.360 nan 0.000 0.424 37 Y N 0.509 120.770 120.300 -0.065 0.000 2.509 37 Y HA 0.135 4.708 4.550 0.039 0.000 0.341 37 Y C 1.593 177.153 175.900 -0.566 0.000 1.038 37 Y CA -0.830 57.069 58.100 -0.334 0.000 1.089 37 Y CB 1.400 39.675 38.460 -0.309 0.000 1.241 37 Y HN 0.447 nan 8.280 nan 0.000 0.468 38 E N 0.698 120.467 120.200 -0.718 0.000 2.070 38 E HA -0.267 4.108 4.350 0.041 0.000 0.197 38 E C 0.629 177.066 176.600 -0.271 0.000 1.004 38 E CA 2.092 58.084 56.400 -0.682 0.000 0.805 38 E CB 0.096 29.510 29.700 -0.478 0.000 0.744 38 E HN 0.861 nan 8.360 nan 0.000 0.451 39 D N -2.240 117.978 120.400 -0.304 0.000 2.339 39 D HA 0.090 4.755 4.640 0.041 0.000 0.217 39 D C 1.205 177.448 176.300 -0.095 0.000 1.050 39 D CA 0.776 54.634 54.000 -0.238 0.000 0.856 39 D CB 0.590 41.100 40.800 -0.484 0.000 0.922 39 D HN 0.355 nan 8.370 nan 0.000 0.518 40 G N 0.521 109.292 108.800 -0.047 0.000 2.258 40 G HA2 -0.327 3.658 3.960 0.041 0.000 0.233 40 G HA3 -0.327 3.658 3.960 0.041 0.000 0.233 40 G C 0.626 175.668 174.900 0.237 0.000 1.006 40 G CA 0.337 45.519 45.100 0.137 0.000 0.620 40 G HN 0.512 nan 8.290 nan 0.000 0.511 41 F N -2.215 117.732 119.950 -0.005 0.000 2.925 41 F HA 0.718 5.274 4.527 0.048 0.000 0.359 41 F C 1.306 176.791 175.800 -0.525 0.000 1.038 41 F CA 0.894 58.831 58.000 -0.106 0.000 1.130 41 F CB 0.207 39.144 39.000 -0.105 0.000 1.093 41 F HN 0.334 nan 8.300 nan 0.000 0.561 42 S N -0.325 114.613 115.700 -1.271 0.000 3.050 42 S HA 0.400 4.894 4.470 0.041 0.000 0.261 42 S C -0.083 173.837 174.600 -1.133 0.000 1.057 42 S CA -0.214 57.207 58.200 -1.299 0.000 1.012 42 S CB -0.409 62.320 63.200 -0.785 0.000 0.919 42 S HN 0.113 nan 8.310 nan 0.000 0.429 43 L N 4.601 125.298 121.223 -0.876 0.000 2.360 43 L HA 0.397 4.762 4.340 0.041 0.000 0.276 43 L C -2.244 174.478 176.870 -0.246 0.000 1.121 43 L CA -1.756 52.681 54.840 -0.672 0.000 0.845 43 L CB 0.695 42.325 42.059 -0.716 0.000 1.143 43 L HN 0.276 nan 8.230 nan 0.000 0.452 44 P HA 0.018 nan 4.420 nan 0.000 0.275 44 P C -0.986 176.344 177.300 0.050 0.000 1.228 44 P CA -0.304 62.861 63.100 0.108 0.000 0.786 44 P CB 0.476 32.288 31.700 0.186 0.000 0.927 45 Y N 0.739 121.111 120.300 0.120 0.000 2.620 45 Y HA 0.241 4.811 4.550 0.033 0.000 0.330 45 Y C 2.056 178.029 175.900 0.122 0.000 1.186 45 Y CA 2.055 60.216 58.100 0.103 0.000 1.467 45 Y CB -0.090 38.402 38.460 0.053 0.000 1.262 45 Y HN 0.810 nan 8.280 nan 0.000 0.550 46 G N 2.375 111.347 108.800 0.286 0.000 2.195 46 G HA2 -0.270 3.715 3.960 0.041 0.000 0.224 46 G HA3 -0.270 3.715 3.960 0.041 0.000 0.224 46 G C 0.985 175.980 174.900 0.159 0.000 0.990 46 G CA 0.190 45.401 45.100 0.186 0.000 0.639 46 G HN 0.796 nan 8.290 nan 0.000 0.514 47 W N 1.565 122.875 121.300 0.018 0.000 2.413 47 W HA 0.124 4.807 4.660 0.038 0.000 0.315 47 W C 0.230 176.744 176.519 -0.008 0.000 1.186 47 W CA 1.919 59.257 57.345 -0.011 0.000 1.326 47 W CB -0.167 29.262 29.460 -0.052 0.000 1.153 47 W HN 0.187 nan 8.180 nan 0.000 0.489 48 T N 2.831 117.521 114.554 0.227 0.000 2.744 48 T HA 0.261 4.635 4.350 0.041 0.000 0.291 48 T C -2.463 172.275 174.700 0.063 0.000 0.957 48 T CA -1.061 61.117 62.100 0.131 0.000 1.002 48 T CB 1.356 70.332 68.868 0.180 0.000 0.919 48 T HN -0.192 nan 8.240 nan 0.000 0.468 49 P HA 0.201 nan 4.420 nan 0.000 0.261 49 P C 1.084 178.403 177.300 0.033 0.000 1.183 49 P CA 0.939 64.045 63.100 0.010 0.000 0.761 49 P CB 0.221 31.913 31.700 -0.013 0.000 0.785 50 G N 1.613 110.436 108.800 0.038 0.000 2.176 50 G HA2 -0.222 3.762 3.960 0.041 0.000 0.253 50 G HA3 -0.222 3.762 3.960 0.041 0.000 0.253 50 G C 0.095 175.031 174.900 0.059 0.000 0.979 50 G CA -0.170 44.954 45.100 0.040 0.000 0.641 50 G HN 0.528 nan 8.290 nan 0.000 0.530 51 V N 1.694 121.660 119.914 0.087 0.000 2.389 51 V HA 0.467 4.612 4.120 0.041 0.000 0.264 51 V C 0.811 176.998 176.094 0.155 0.000 1.049 51 V CA -0.351 62.021 62.300 0.120 0.000 0.932 51 V CB 1.197 33.103 31.823 0.137 0.000 1.011 51 V HN 0.294 nan 8.190 nan 0.000 0.475 52 K N 3.473 123.945 120.400 0.120 0.000 2.138 52 K HA 0.405 4.750 4.320 0.041 0.000 0.251 52 K C 0.227 176.894 176.600 0.112 0.000 1.015 52 K CA -0.301 56.043 56.287 0.094 0.000 0.917 52 K CB 0.427 32.946 32.500 0.033 0.000 1.021 52 K HN 0.602 nan 8.250 nan 0.000 0.485 53 R N 1.967 122.457 120.500 -0.016 0.000 2.320 53 R HA 0.158 4.523 4.340 0.041 0.000 0.319 53 R C -0.749 175.491 176.300 -0.100 0.000 0.969 53 R CA 0.041 55.978 56.100 -0.271 0.000 0.857 53 R CB -0.141 29.762 30.300 -0.662 0.000 1.160 53 R HN 0.870 nan 8.270 nan 0.000 0.491 54 N N 3.140 121.815 118.700 -0.042 0.000 2.727 54 N HA -0.243 4.522 4.740 0.041 0.000 0.249 54 N C 0.434 176.008 175.510 0.107 0.000 1.048 54 N CA 0.770 53.839 53.050 0.031 0.000 0.714 54 N CB -0.546 37.947 38.487 0.010 0.000 0.959 54 N HN 1.097 nan 8.380 nan 0.000 0.544 55 G N -1.821 106.987 108.800 0.013 0.000 2.175 55 G HA2 -0.289 3.696 3.960 0.041 0.000 0.244 55 G HA3 -0.289 3.696 3.960 0.041 0.000 0.244 55 G C -0.087 174.562 174.900 -0.418 0.000 0.982 55 G CA 0.445 45.444 45.100 -0.169 0.000 0.641 55 G HN 0.393 nan 8.290 nan 0.000 0.527 56 F N 1.620 121.548 119.950 -0.036 0.000 2.588 56 F HA 0.605 5.138 4.527 0.010 0.000 0.314 56 F C -1.998 173.785 175.800 -0.029 0.000 1.069 56 F CA -2.278 55.704 58.000 -0.031 0.000 0.931 56 F CB 2.329 41.306 39.000 -0.039 0.000 1.260 56 F HN -0.176 nan 8.300 nan 0.000 0.465 57 P HA 0.039 nan 4.420 nan 0.000 0.268 57 P C -0.529 176.825 177.300 0.090 0.000 1.205 57 P CA -0.021 63.136 63.100 0.095 0.000 0.771 57 P CB 0.997 32.743 31.700 0.076 0.000 0.858 58 V N 2.910 122.869 119.914 0.075 0.000 2.485 58 V HA 0.114 4.258 4.120 0.041 0.000 0.287 58 V C 1.194 177.319 176.094 0.052 0.000 1.022 58 V CA -0.007 62.331 62.300 0.064 0.000 1.067 58 V CB -0.164 31.726 31.823 0.111 0.000 0.967 58 V HN 0.699 nan 8.190 nan 0.000 0.479 59 A N 6.613 129.454 122.820 0.034 0.000 2.454 59 A HA 0.488 4.833 4.320 0.041 0.000 0.260 59 A C -0.201 177.401 177.584 0.029 0.000 1.106 59 A CA -0.482 51.571 52.037 0.026 0.000 0.780 59 A CB -0.114 18.892 19.000 0.009 0.000 1.044 59 A HN 0.700 nan 8.150 nan 0.000 0.498 60 L N 2.484 123.723 121.223 0.026 0.000 2.499 60 L HA 0.104 4.468 4.340 0.041 0.000 0.273 60 L C 1.788 178.671 176.870 0.021 0.000 1.195 60 L CA 1.249 56.104 54.840 0.024 0.000 0.882 60 L CB 0.009 42.078 42.059 0.016 0.000 1.133 60 L HN 0.875 nan 8.230 nan 0.000 0.483 61 A N 3.900 126.734 122.820 0.024 0.000 1.908 61 A HA -0.226 4.118 4.320 0.041 0.000 0.218 61 A C 2.277 179.872 177.584 0.018 0.000 1.181 61 A CA 1.775 53.825 52.037 0.022 0.000 0.627 61 A CB -0.385 18.630 19.000 0.025 0.000 0.818 61 A HN 0.797 nan 8.150 nan 0.000 0.445 62 R N 0.080 120.590 120.500 0.016 0.000 2.115 62 R HA 0.080 4.445 4.340 0.041 0.000 0.230 62 R C 2.021 178.329 176.300 0.013 0.000 1.111 62 R CA 1.701 57.809 56.100 0.013 0.000 0.976 62 R CB -0.792 29.514 30.300 0.009 0.000 0.870 62 R HN 0.381 nan 8.270 nan 0.000 0.445 63 A N -0.250 122.578 122.820 0.013 0.000 1.898 63 A HA -0.041 4.303 4.320 0.041 0.000 0.216 63 A C 2.227 179.819 177.584 0.014 0.000 1.181 63 A CA 1.565 53.609 52.037 0.013 0.000 0.620 63 A CB -0.583 18.424 19.000 0.013 0.000 0.819 63 A HN 0.162 nan 8.150 nan 0.000 0.442 64 V N -0.388 119.534 119.914 0.013 0.000 2.343 64 V HA -0.209 3.935 4.120 0.041 0.000 0.247 64 V C 2.789 178.894 176.094 0.018 0.000 1.051 64 V CA 2.249 64.556 62.300 0.012 0.000 1.036 64 V CB -0.874 30.954 31.823 0.008 0.000 0.654 64 V HN 0.655 nan 8.190 nan 0.000 0.451 65 S N 0.559 116.272 115.700 0.021 0.000 2.359 65 S HA -0.249 4.245 4.470 0.041 0.000 0.224 65 S C 1.963 176.582 174.600 0.031 0.000 1.035 65 S CA 2.087 60.304 58.200 0.028 0.000 1.018 65 S CB -0.467 62.748 63.200 0.025 0.000 0.876 65 S HN 0.651 nan 8.310 nan 0.000 0.448 66 N N 1.166 119.880 118.700 0.023 0.000 2.120 66 N HA -0.048 4.717 4.740 0.041 0.000 0.188 66 N C 1.650 177.176 175.510 0.026 0.000 1.024 66 N CA 1.307 54.370 53.050 0.022 0.000 0.852 66 N CB -0.427 38.069 38.487 0.014 0.000 1.003 66 N HN 0.484 nan 8.380 nan 0.000 0.424 67 E N -0.238 119.976 120.200 0.023 0.000 2.318 67 E HA 0.158 4.533 4.350 0.041 0.000 0.193 67 E C 1.725 178.341 176.600 0.027 0.000 0.998 67 E CA 0.281 56.694 56.400 0.023 0.000 0.859 67 E CB 0.523 30.232 29.700 0.015 0.000 0.812 67 E HN 0.448 nan 8.360 nan 0.000 0.492 68 I N -0.842 119.746 120.570 0.030 0.000 3.971 68 I HA -0.020 4.174 4.170 0.041 0.000 0.303 68 I C 1.826 177.971 176.117 0.048 0.000 1.233 68 I CA 0.217 61.535 61.300 0.029 0.000 1.346 68 I CB 0.553 38.561 38.000 0.014 0.000 1.273 68 I HN -0.155 nan 8.210 nan 0.000 0.448 69 V N 0.645 120.595 119.914 0.061 0.000 2.500 69 V HA 0.030 4.175 4.120 0.041 0.000 0.243 69 V C 1.445 177.641 176.094 0.170 0.000 1.039 69 V CA 0.377 62.733 62.300 0.094 0.000 1.053 69 V CB -0.430 31.440 31.823 0.078 0.000 0.695 69 V HN 0.284 nan 8.190 nan 0.000 0.463 70 R N 1.187 121.762 120.500 0.124 0.000 2.583 70 R HA 0.110 4.474 4.340 0.041 0.000 0.274 70 R C -0.740 175.690 176.300 0.216 0.000 0.998 70 R CA 0.397 56.567 56.100 0.117 0.000 1.081 70 R CB 0.099 30.427 30.300 0.047 0.000 0.940 70 R HN 0.412 nan 8.270 nan 0.000 0.413 71 F N 2.332 122.286 119.950 0.006 0.000 2.668 71 F HA 0.540 5.090 4.527 0.038 0.000 0.309 71 F C -2.827 172.976 175.800 0.006 0.000 1.117 71 F CA -2.863 55.141 58.000 0.006 0.000 0.951 71 F CB 0.644 39.648 39.000 0.006 0.000 1.323 71 F HN 0.392 nan 8.300 nan 0.000 0.451 72 P HA 0.265 nan 4.420 nan 0.000 0.271 72 P C 0.523 177.645 177.300 -0.296 0.000 1.226 72 P CA -0.136 62.869 63.100 -0.159 0.000 0.765 72 P CB 1.215 32.917 31.700 0.002 0.000 0.835 73 T N 0.676 115.011 114.554 -0.365 0.000 2.803 73 T HA -0.166 4.209 4.350 0.041 0.000 0.269 73 T C 1.198 175.867 174.700 -0.051 0.000 1.052 73 T CA 1.769 63.685 62.100 -0.307 0.000 1.136 73 T CB -0.497 68.243 68.868 -0.215 0.000 0.864 73 T HN 0.624 nan 8.240 nan 0.000 0.467 74 D N 0.902 121.291 120.400 -0.018 0.000 2.371 74 D HA -0.088 4.576 4.640 0.041 0.000 0.221 74 D C 1.718 178.068 176.300 0.083 0.000 0.986 74 D CA 0.517 54.536 54.000 0.031 0.000 0.899 74 D CB -0.264 40.545 40.800 0.015 0.000 0.902 74 D HN 0.247 nan 8.370 nan 0.000 0.530 75 Q N 0.066 119.957 119.800 0.152 0.000 2.360 75 Q HA 0.167 4.531 4.340 0.041 0.000 0.202 75 Q C 0.897 177.044 176.000 0.245 0.000 0.915 75 Q CA -0.350 55.572 55.803 0.197 0.000 0.943 75 Q CB 0.490 29.378 28.738 0.250 0.000 1.064 75 Q HN 0.433 nan 8.270 nan 0.000 0.511 76 L N 2.059 123.482 121.223 0.334 0.000 2.615 76 L HA -0.048 4.317 4.340 0.041 0.000 0.284 76 L C -0.515 176.426 176.870 0.118 0.000 1.237 76 L CA 0.777 55.792 54.840 0.292 0.000 0.905 76 L CB 0.556 42.775 42.059 0.266 0.000 1.149 76 L HN -0.077 nan 8.230 nan 0.000 0.499 77 T N 6.143 120.728 114.554 0.052 0.000 2.770 77 T HA 0.434 4.808 4.350 0.041 0.000 0.297 77 T C -2.195 172.519 174.700 0.023 0.000 0.997 77 T CA -0.893 61.220 62.100 0.020 0.000 0.949 77 T CB 0.987 69.844 68.868 -0.018 0.000 0.941 77 T HN 0.500 nan 8.240 nan 0.000 0.457 78 P HA 0.221 nan 4.420 nan 0.000 0.271 78 P C -0.490 176.816 177.300 0.011 0.000 1.216 78 P CA -0.527 62.589 63.100 0.027 0.000 0.771 78 P CB 0.491 32.205 31.700 0.025 0.000 0.864 79 D N 1.928 122.335 120.400 0.011 0.000 2.352 79 D HA 0.007 4.672 4.640 0.041 0.000 0.245 79 D C 0.824 177.112 176.300 -0.021 0.000 1.224 79 D CA 0.139 54.134 54.000 -0.009 0.000 0.879 79 D CB 0.640 41.435 40.800 -0.008 0.000 1.057 79 D HN 0.288 nan 8.370 nan 0.000 0.491 80 Q N 2.146 121.931 119.800 -0.026 0.000 2.364 80 Q HA -0.127 4.237 4.340 0.041 0.000 0.209 80 Q C 0.407 176.380 176.000 -0.045 0.000 0.977 80 Q CA 1.002 56.788 55.803 -0.028 0.000 0.885 80 Q CB 0.375 29.098 28.738 -0.025 0.000 0.941 80 Q HN 0.600 nan 8.270 nan 0.000 0.464 81 E N -0.462 119.697 120.200 -0.069 0.000 2.603 81 E HA 0.144 4.519 4.350 0.041 0.000 0.211 81 E C -0.411 176.091 176.600 -0.162 0.000 0.995 81 E CA -0.094 56.245 56.400 -0.101 0.000 0.990 81 E CB 0.814 30.451 29.700 -0.105 0.000 1.036 81 E HN -0.032 nan 8.360 nan 0.000 0.475 82 R N 0.728 121.142 120.500 -0.144 0.000 2.651 82 R HA 0.336 4.701 4.340 0.041 0.000 0.278 82 R C -0.367 175.909 176.300 -0.039 0.000 1.010 82 R CA -0.563 55.423 56.100 -0.191 0.000 0.896 82 R CB 1.776 31.881 30.300 -0.325 0.000 1.211 82 R HN 0.073 nan 8.270 nan 0.000 0.456 83 S N 0.791 116.498 115.700 0.011 0.000 2.652 83 S HA 0.214 4.709 4.470 0.041 0.000 0.270 83 S C 1.038 175.722 174.600 0.139 0.000 1.243 83 S CA -0.718 57.521 58.200 0.066 0.000 0.999 83 S CB 1.012 64.247 63.200 0.059 0.000 0.973 83 S HN 0.496 nan 8.310 nan 0.000 0.544 84 L N 0.654 121.944 121.223 0.111 0.000 2.275 84 L HA 0.148 4.512 4.340 0.041 0.000 0.215 84 L C 2.194 179.146 176.870 0.136 0.000 1.119 84 L CA 1.414 56.325 54.840 0.119 0.000 0.790 84 L CB -1.213 40.894 42.059 0.080 0.000 0.919 84 L HN 0.913 nan 8.230 nan 0.000 0.443 85 M N -1.679 118.004 119.600 0.139 0.000 2.279 85 M HA -0.232 4.273 4.480 0.041 0.000 0.264 85 M C 1.956 178.394 176.300 0.230 0.000 1.062 85 M CA 1.556 56.951 55.300 0.157 0.000 1.099 85 M CB -0.707 31.969 32.600 0.126 0.000 1.394 85 M HN 0.316 nan 8.290 nan 0.000 0.426 86 F N 0.001 119.995 119.950 0.073 0.000 2.134 86 F HA -0.199 4.353 4.527 0.041 0.000 0.299 86 F C 2.165 178.027 175.800 0.104 0.000 1.097 86 F CA 1.836 59.886 58.000 0.083 0.000 1.264 86 F CB -0.484 38.541 39.000 0.043 0.000 1.001 86 F HN 0.250 nan 8.300 nan 0.000 0.479 87 M N 0.297 119.942 119.600 0.075 0.000 2.099 87 M HA -0.210 4.295 4.480 0.041 0.000 0.262 87 M C 2.168 178.437 176.300 -0.050 0.000 1.067 87 M CA 1.872 57.141 55.300 -0.052 0.000 1.124 87 M CB -0.946 31.676 32.600 0.036 0.000 1.353 87 M HN 0.316 nan 8.290 nan 0.000 0.410 88 Q N -0.167 119.650 119.800 0.027 0.000 2.119 88 Q HA -0.192 4.173 4.340 0.041 0.000 0.201 88 Q C 1.853 177.850 176.000 -0.006 0.000 0.972 88 Q CA 1.959 57.766 55.803 0.007 0.000 0.847 88 Q CB -0.854 27.913 28.738 0.047 0.000 0.903 88 Q HN 0.705 nan 8.270 nan 0.000 0.433 89 W N 0.123 121.372 121.300 -0.085 0.000 2.388 89 W HA -0.074 4.610 4.660 0.041 0.000 0.294 89 W C 1.584 178.025 176.519 -0.130 0.000 1.212 89 W CA 1.600 58.895 57.345 -0.083 0.000 1.271 89 W CB -0.493 28.942 29.460 -0.041 0.000 1.126 89 W HN 0.303 nan 8.180 nan 0.000 0.535 90 G N 0.492 109.253 108.800 -0.066 0.000 2.446 90 G HA2 -0.385 3.600 3.960 0.041 0.000 0.217 90 G HA3 -0.385 3.600 3.960 0.041 0.000 0.217 90 G C 1.444 176.204 174.900 -0.233 0.000 1.168 90 G CA 1.266 46.270 45.100 -0.161 0.000 0.771 90 G HN 0.423 nan 8.290 nan 0.000 0.551 91 Q N -0.568 119.074 119.800 -0.262 0.000 2.079 91 Q HA -0.046 4.319 4.340 0.041 0.000 0.200 91 Q C 2.497 178.125 176.000 -0.619 0.000 0.974 91 Q CA 1.165 56.729 55.803 -0.397 0.000 0.840 91 Q CB -0.214 28.315 28.738 -0.347 0.000 0.898 91 Q HN 0.400 nan 8.270 nan 0.000 0.430 92 L N 0.693 121.605 121.223 -0.518 0.000 2.012 92 L HA -0.185 4.179 4.340 0.041 0.000 0.210 92 L C 2.220 178.792 176.870 -0.496 0.000 1.073 92 L CA 1.529 56.052 54.840 -0.529 0.000 0.748 92 L CB -0.704 40.996 42.059 -0.599 0.000 0.891 92 L HN 0.394 nan 8.230 nan 0.000 0.431 93 L N -0.327 120.542 121.223 -0.589 0.000 2.046 93 L HA -0.233 4.132 4.340 0.041 0.000 0.208 93 L C 2.279 179.051 176.870 -0.164 0.000 1.077 93 L CA 2.231 56.836 54.840 -0.392 0.000 0.747 93 L CB -1.164 40.697 42.059 -0.329 0.000 0.896 93 L HN 0.529 nan 8.230 nan 0.000 0.432 94 D N -1.099 119.215 120.400 -0.144 0.000 2.158 94 D HA -0.281 4.383 4.640 0.041 0.000 0.197 94 D C 1.652 178.046 176.300 0.156 0.000 0.995 94 D CA 1.661 55.665 54.000 0.007 0.000 0.846 94 D CB -0.122 40.684 40.800 0.011 0.000 0.941 94 D HN 0.689 nan 8.370 nan 0.000 0.456 95 H N -0.919 118.103 119.070 -0.081 0.000 2.555 95 H HA -0.032 4.548 4.556 0.040 0.000 0.269 95 H C 1.167 176.455 175.328 -0.066 0.000 0.988 95 H CA 0.135 56.143 56.048 -0.066 0.000 1.178 95 H CB 0.524 30.223 29.762 -0.106 0.000 1.373 95 H HN 0.112 nan 8.280 nan 0.000 0.588 96 D N 0.418 120.838 120.400 0.035 0.000 2.271 96 D HA -0.029 4.635 4.640 0.041 0.000 0.206 96 D C 1.925 178.248 176.300 0.037 0.000 0.967 96 D CA 0.390 54.393 54.000 0.005 0.000 0.867 96 D CB 0.470 41.248 40.800 -0.037 0.000 0.960 96 D HN 0.342 nan 8.370 nan 0.000 0.509 97 L N -0.005 121.253 121.223 0.058 0.000 2.200 97 L HA 0.186 4.550 4.340 0.041 0.000 0.200 97 L C 0.373 177.313 176.870 0.117 0.000 1.072 97 L CA 0.517 55.404 54.840 0.077 0.000 0.787 97 L CB 0.027 42.128 42.059 0.069 0.000 0.957 97 L HN -0.011 nan 8.230 nan 0.000 0.459 98 D N -1.334 119.156 120.400 0.150 0.000 2.947 98 D HA 0.304 4.969 4.640 0.041 0.000 0.224 98 D C -1.583 174.874 176.300 0.261 0.000 1.230 98 D CA -0.374 53.757 54.000 0.218 0.000 0.871 98 D CB 2.962 43.928 40.800 0.276 0.000 1.671 98 D HN -0.188 nan 8.370 nan 0.000 0.507 99 F N 1.056 121.047 119.950 0.067 0.000 2.579 99 F HA 0.340 4.892 4.527 0.042 0.000 0.325 99 F C -1.100 174.743 175.800 0.072 0.000 1.162 99 F CA -0.436 57.574 58.000 0.016 0.000 0.946 99 F CB 2.185 41.151 39.000 -0.058 0.000 1.211 99 F HN 0.202 nan 8.300 nan 0.000 0.447 100 T N 8.014 122.285 114.554 -0.471 0.000 2.811 100 T HA 0.328 4.702 4.350 0.041 0.000 0.309 100 T C -2.395 171.855 174.700 -0.750 0.000 1.005 100 T CA -1.043 60.846 62.100 -0.351 0.000 0.955 100 T CB 0.399 69.243 68.868 -0.041 0.000 0.970 100 T HN 0.349 nan 8.240 nan 0.000 0.496 101 P HA 0.253 nan 4.420 nan 0.000 0.269 101 P C -0.356 176.794 177.300 -0.250 0.000 1.209 101 P CA -0.175 62.618 63.100 -0.510 0.000 0.776 101 P CB 1.214 32.772 31.700 -0.237 0.000 0.876 102 E N 1.121 121.231 120.200 -0.149 0.000 2.369 102 E HA 0.447 4.822 4.350 0.041 0.000 0.270 102 E C -2.056 174.534 176.600 -0.018 0.000 0.909 102 E CA -1.749 54.613 56.400 -0.063 0.000 0.775 102 E CB 0.946 30.624 29.700 -0.036 0.000 1.270 102 E HN 0.488 nan 8.360 nan 0.000 0.445 103 P HA 0.265 nan 4.420 nan 0.000 0.274 103 P C -1.053 176.258 177.300 0.018 0.000 1.231 103 P CA -0.349 62.755 63.100 0.006 0.000 0.790 103 P CB 0.935 32.638 31.700 0.005 0.000 0.951 104 A N 0.000 122.832 122.820 0.021 0.000 2.254 104 A HA 0.000 4.345 4.320 0.041 0.000 0.244 104 A CA 0.000 52.052 52.037 0.025 0.000 0.836 104 A CB 0.000 19.015 19.000 0.025 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486