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 2r1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEXEPVLIEI LVEVMDPSFV cLKIGAcP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.556 177.584 -0.047 0.000 0.000 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.000 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.000 3 G N -0.065 108.690 108.800 -0.075 0.000 2.433 3 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.216 3 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.216 3 G C 0.872 175.581 174.900 -0.319 0.000 1.186 3 G CA 1.722 46.697 45.100 -0.209 0.000 0.779 3 G HN 0.407 nan 8.290 nan 0.000 0.543 4 F N -0.286 119.635 119.950 -0.047 0.000 2.641 4 F HA 0.286 4.813 4.527 -0.000 0.000 0.302 4 F C 2.212 177.858 175.800 -0.255 0.000 1.098 4 F CA -1.125 56.791 58.000 -0.141 0.000 1.318 4 F CB -0.152 38.782 39.000 -0.110 0.000 1.035 4 F HN 0.222 nan 8.300 nan 0.000 0.551 5 c N 0.062 118.654 118.600 -0.013 0.000 2.432 5 c HA -0.153 4.416 4.570 -0.002 0.000 0.277 5 c C 2.944 176.982 174.090 -0.087 0.000 1.249 5 c CA 1.377 57.673 56.329 -0.056 0.000 1.725 5 c CB -0.506 41.989 42.510 -0.024 0.000 2.028 5 c HN 0.434 nan 8.230 nan 0.000 0.477 6 E N 0.011 120.185 120.200 -0.044 0.000 2.106 6 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 6 E C 2.266 178.781 176.600 -0.141 0.000 0.984 6 E CA 1.199 57.571 56.400 -0.047 0.000 0.806 6 E CB -0.554 29.173 29.700 0.046 0.000 0.750 6 E HN 0.572 nan 8.360 nan 0.000 0.458 7 V N 0.282 120.124 119.914 -0.120 0.000 2.667 7 V HA -0.190 3.929 4.120 -0.002 0.000 0.252 7 V C 2.468 178.352 176.094 -0.349 0.000 1.065 7 V CA 1.641 63.817 62.300 -0.207 0.000 1.083 7 V CB -0.211 31.637 31.823 0.041 0.000 0.692 7 V HN 0.432 nan 8.190 nan 0.000 0.468 8 c N 0.548 118.823 118.600 -0.541 0.000 2.455 8 c HA -0.166 4.403 4.570 -0.002 0.000 0.281 8 c C 2.765 176.762 174.090 -0.155 0.000 1.237 8 c CA 1.789 57.785 56.329 -0.556 0.000 1.726 8 c CB -1.109 41.115 42.510 -0.477 0.000 2.068 8 c HN 0.616 nan 8.230 nan 0.000 0.466 9 K N 0.313 120.639 120.400 -0.123 0.000 2.127 9 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 9 K C 2.272 178.842 176.600 -0.050 0.000 1.047 9 K CA 1.785 58.039 56.287 -0.055 0.000 0.927 9 K CB -0.212 32.258 32.500 -0.050 0.000 0.716 9 K HN 0.577 nan 8.250 nan 0.000 0.450 10 K N 0.576 120.907 120.400 -0.116 0.000 2.025 10 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 10 K C 2.227 178.817 176.600 -0.018 0.000 1.049 10 K CA 0.912 57.124 56.287 -0.124 0.000 0.933 10 K CB -0.216 32.093 32.500 -0.317 0.000 0.714 10 K HN 0.059 nan 8.250 nan 0.000 0.438 11 L N 1.081 122.312 121.223 0.013 0.000 2.056 11 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 11 L C 2.004 179.005 176.870 0.219 0.000 1.078 11 L CA 1.281 56.203 54.840 0.137 0.000 0.749 11 L CB -0.147 42.046 42.059 0.223 0.000 0.901 11 L HN -0.143 nan 8.230 nan 0.000 0.433 12 V N 0.093 120.106 119.914 0.166 0.000 2.515 12 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 12 V C 2.616 178.775 176.094 0.109 0.000 1.058 12 V CA 1.434 63.820 62.300 0.144 0.000 1.064 12 V CB -1.578 30.317 31.823 0.121 0.000 0.675 12 V HN 0.626 nan 8.190 nan 0.000 0.461 13 G N -0.279 108.577 108.800 0.093 0.000 2.446 13 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.217 13 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.217 13 G C 1.539 176.494 174.900 0.091 0.000 1.168 13 G CA 1.329 46.471 45.100 0.070 0.000 0.771 13 G HN 0.646 nan 8.290 nan 0.000 0.551 14 Y N 1.129 121.425 120.300 -0.007 0.000 2.242 14 Y HA 0.085 4.634 4.550 -0.002 0.000 0.291 14 Y C 2.396 178.278 175.900 -0.029 0.000 1.137 14 Y CA 1.056 59.143 58.100 -0.021 0.000 1.181 14 Y CB -0.335 38.123 38.460 -0.004 0.000 0.989 14 Y HN 0.125 nan 8.280 nan 0.000 0.527 15 L N 0.428 121.595 121.223 -0.094 0.000 1.955 15 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 15 L C 2.431 179.188 176.870 -0.187 0.000 1.072 15 L CA 1.915 56.630 54.840 -0.209 0.000 0.755 15 L CB -0.925 41.146 42.059 0.020 0.000 0.888 15 L HN 0.188 nan 8.230 nan 0.000 0.432 16 D N -0.022 120.333 120.400 -0.074 0.000 2.200 16 D HA -0.289 4.350 4.640 -0.002 0.000 0.192 16 D C 2.270 178.515 176.300 -0.093 0.000 1.008 16 D CA 1.625 55.591 54.000 -0.056 0.000 0.872 16 D CB -0.020 40.774 40.800 -0.011 0.000 0.923 16 D HN 0.077 nan 8.370 nan 0.000 0.447 17 R N -0.885 119.541 120.500 -0.124 0.000 2.200 17 R HA 0.134 4.473 4.340 -0.002 0.000 0.208 17 R C 0.949 177.139 176.300 -0.183 0.000 1.033 17 R CA 0.991 57.018 56.100 -0.122 0.000 1.000 17 R CB 0.093 30.340 30.300 -0.089 0.000 0.906 17 R HN 0.241 nan 8.270 nan 0.000 0.462 18 N N -1.181 117.342 118.700 -0.294 0.000 2.159 18 N HA 0.111 4.850 4.740 -0.002 0.000 0.217 18 N C -1.361 173.999 175.510 -0.251 0.000 1.223 18 N CA -0.338 52.518 53.050 -0.324 0.000 0.896 18 N CB 1.032 39.184 38.487 -0.559 0.000 1.064 18 N HN -0.079 nan 8.380 nan 0.000 0.518 19 L N 1.129 122.233 121.223 -0.198 0.000 2.381 19 L HA 0.355 4.694 4.340 -0.002 0.000 0.268 19 L C -0.502 176.315 176.870 -0.089 0.000 0.997 19 L CA -0.687 54.072 54.840 -0.134 0.000 0.818 19 L CB 1.790 43.774 42.059 -0.124 0.000 1.310 19 L HN -0.076 nan 8.230 nan 0.000 0.416 20 E N 2.471 122.632 120.200 -0.065 0.000 2.343 20 E HA 0.124 4.473 4.350 -0.002 0.000 0.269 20 E C 0.160 176.739 176.600 -0.036 0.000 1.047 20 E CA -0.405 55.967 56.400 -0.047 0.000 0.874 20 E CB 1.131 30.808 29.700 -0.039 0.000 1.033 20 E HN 0.270 nan 8.360 nan 0.000 0.409 21 K N 1.749 122.132 120.400 -0.029 0.000 2.633 21 K HA -0.053 4.266 4.320 -0.002 0.000 0.193 21 K C 0.082 176.673 176.600 -0.015 0.000 1.033 21 K CA 0.435 56.710 56.287 -0.020 0.000 0.980 21 K CB 0.011 32.500 32.500 -0.018 0.000 0.800 21 K HN 0.298 nan 8.250 nan 0.000 0.493 22 N N -0.170 118.520 118.700 -0.017 0.000 2.194 22 N HA 0.032 4.771 4.740 -0.002 0.000 0.231 22 N C -0.697 174.806 175.510 -0.012 0.000 1.247 22 N CA -0.032 53.011 53.050 -0.013 0.000 0.884 22 N CB 0.789 39.268 38.487 -0.013 0.000 1.146 22 N HN -0.107 nan 8.380 nan 0.000 0.516 23 S N 1.063 116.754 115.700 -0.015 0.000 2.566 23 S HA 0.049 4.518 4.470 -0.002 0.000 0.280 23 S C 1.030 175.626 174.600 -0.008 0.000 1.343 23 S CA 0.013 58.205 58.200 -0.014 0.000 1.036 23 S CB 0.630 63.819 63.200 -0.018 0.000 0.866 23 S HN 0.365 nan 8.310 nan 0.000 0.526 24 T N 0.075 114.625 114.554 -0.006 0.000 2.882 24 T HA 0.357 4.706 4.350 -0.002 0.000 0.287 24 T C 0.992 175.691 174.700 -0.002 0.000 1.014 24 T CA -0.880 61.218 62.100 -0.003 0.000 1.049 24 T CB 0.579 69.445 68.868 -0.003 0.000 1.001 24 T HN 0.402 nan 8.240 nan 0.000 0.525 25 K N 0.878 121.277 120.400 -0.001 0.000 2.127 25 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 25 K C 2.425 179.025 176.600 0.000 0.000 1.050 25 K CA 2.139 58.426 56.287 -0.001 0.000 0.929 25 K CB -0.411 32.087 32.500 -0.002 0.000 0.715 25 K HN 0.681 nan 8.250 nan 0.000 0.457 26 Q N -0.154 119.646 119.800 0.001 0.000 2.297 26 Q HA -0.084 4.255 4.340 -0.002 0.000 0.204 26 Q C 1.456 177.460 176.000 0.006 0.000 0.962 26 Q CA 1.345 57.149 55.803 0.003 0.000 0.879 26 Q CB 0.175 28.915 28.738 0.002 0.000 0.947 26 Q HN 0.435 nan 8.270 nan 0.000 0.462 27 E N -0.146 120.057 120.200 0.004 0.000 2.250 27 E HA 0.014 4.363 4.350 -0.002 0.000 0.192 27 E C 1.580 178.185 176.600 0.009 0.000 0.986 27 E CA 0.411 56.814 56.400 0.005 0.000 0.849 27 E CB 0.143 29.841 29.700 -0.004 0.000 0.797 27 E HN 0.332 nan 8.360 nan 0.000 0.482 28 I N 0.885 121.459 120.570 0.007 0.000 2.353 28 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 28 I C 2.336 178.467 176.117 0.023 0.000 1.119 28 I CA 0.411 61.718 61.300 0.013 0.000 1.417 28 I CB -0.059 37.946 38.000 0.008 0.000 1.078 28 I HN 0.102 nan 8.210 nan 0.000 0.421 29 L N 1.369 122.600 121.223 0.014 0.000 1.955 29 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 29 L C 2.723 179.611 176.870 0.030 0.000 1.072 29 L CA 2.274 57.122 54.840 0.013 0.000 0.755 29 L CB -0.622 41.439 42.059 0.004 0.000 0.888 29 L HN 0.199 nan 8.230 nan 0.000 0.432 30 A N -0.295 122.546 122.820 0.034 0.000 1.884 30 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 30 A C 2.454 180.090 177.584 0.087 0.000 1.197 30 A CA 2.602 54.669 52.037 0.051 0.000 0.637 30 A CB -1.488 17.538 19.000 0.043 0.000 0.827 30 A HN 0.683 nan 8.150 nan 0.000 0.450 31 A N -0.533 122.341 122.820 0.089 0.000 1.865 31 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 31 A C 2.216 179.925 177.584 0.208 0.000 1.191 31 A CA 1.609 53.736 52.037 0.149 0.000 0.623 31 A CB -0.721 18.328 19.000 0.083 0.000 0.826 31 A HN 0.495 nan 8.150 nan 0.000 0.444 32 L N -0.389 120.914 121.223 0.134 0.000 2.042 32 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 32 L C 2.263 179.183 176.870 0.084 0.000 1.076 32 L CA 1.641 56.547 54.840 0.110 0.000 0.749 32 L CB -0.519 41.563 42.059 0.038 0.000 0.893 32 L HN 0.494 nan 8.230 nan 0.000 0.432 33 E N -0.464 119.776 120.200 0.067 0.000 2.502 33 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 33 E C 1.229 177.866 176.600 0.060 0.000 1.062 33 E CA 0.286 56.711 56.400 0.042 0.000 0.867 33 E CB 0.283 29.997 29.700 0.024 0.000 0.888 33 E HN 0.351 nan 8.360 nan 0.000 0.510 34 K N -0.572 119.903 120.400 0.125 0.000 2.464 34 K HA 0.116 4.435 4.320 -0.002 0.000 0.206 34 K C 1.801 178.527 176.600 0.209 0.000 1.186 34 K CA 0.361 56.745 56.287 0.161 0.000 0.990 34 K CB 0.605 33.271 32.500 0.277 0.000 1.003 34 K HN 0.113 nan 8.250 nan 0.000 0.562 35 G N 0.867 109.796 108.800 0.215 0.000 2.448 35 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.219 35 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.219 35 G C 1.542 176.353 174.900 -0.148 0.000 1.127 35 G CA 0.909 46.028 45.100 0.033 0.000 0.766 35 G HN 0.261 nan 8.290 nan 0.000 0.552 36 c N 0.901 119.465 118.600 -0.060 0.000 2.450 36 c HA 0.053 4.622 4.570 -0.002 0.000 0.279 36 c C 3.304 177.317 174.090 -0.129 0.000 1.335 36 c CA 1.066 57.360 56.329 -0.060 0.000 1.749 36 c CB -0.608 41.902 42.510 0.000 0.000 1.963 36 c HN 0.571 nan 8.230 nan 0.000 0.501 37 S N -0.083 115.464 115.700 -0.255 0.000 2.603 37 S HA 0.015 4.484 4.470 -0.002 0.000 0.229 37 S C 1.022 175.309 174.600 -0.522 0.000 0.972 37 S CA 0.889 58.859 58.200 -0.383 0.000 0.935 37 S CB -0.640 62.270 63.200 -0.484 0.000 0.769 37 S HN 0.563 nan 8.310 nan 0.000 0.536 38 F N 0.385 120.218 119.950 -0.195 0.000 2.721 38 F HA 0.512 5.038 4.527 -0.003 0.000 0.301 38 F C 0.475 176.178 175.800 -0.162 0.000 1.096 38 F CA -0.716 57.160 58.000 -0.206 0.000 1.308 38 F CB -0.031 38.728 39.000 -0.402 0.000 1.086 38 F HN 0.148 nan 8.300 nan 0.000 0.587 39 L N 0.793 122.005 121.223 -0.019 0.000 2.439 39 L HA 0.351 4.690 4.340 -0.002 0.000 0.261 39 L C -1.848 175.061 176.870 0.065 0.000 1.153 39 L CA -1.965 52.879 54.840 0.006 0.000 0.808 39 L CB -0.400 41.648 42.059 -0.019 0.000 1.126 39 L HN -0.226 nan 8.230 nan 0.000 0.460 40 P HA -0.035 nan 4.420 nan 0.000 0.267 40 P C 0.077 177.458 177.300 0.134 0.000 1.195 40 P CA -0.004 63.179 63.100 0.137 0.000 0.773 40 P CB 0.464 32.288 31.700 0.208 0.000 0.837 41 D N 2.586 123.028 120.400 0.069 0.000 2.154 41 D HA -0.182 4.457 4.640 -0.002 0.000 0.190 41 D C -0.557 175.755 176.300 0.020 0.000 1.003 41 D CA 2.044 56.064 54.000 0.032 0.000 0.849 41 D CB -1.864 38.942 40.800 0.010 0.000 0.942 41 D HN 0.447 nan 8.370 nan 0.000 0.446 42 P HA -0.133 nan 4.420 nan 0.000 0.218 42 P C 0.928 178.107 177.300 -0.203 0.000 1.146 42 P CA 1.094 64.107 63.100 -0.145 0.000 0.813 42 P CB -0.122 31.423 31.700 -0.257 0.000 0.778 43 Y N -1.290 119.013 120.300 0.005 0.000 2.500 43 Y HA 0.057 4.606 4.550 -0.002 0.000 0.270 43 Y C 2.679 178.593 175.900 0.024 0.000 1.134 43 Y CA 0.247 58.357 58.100 0.017 0.000 1.293 43 Y CB -0.346 38.123 38.460 0.014 0.000 1.063 43 Y HN -0.020 nan 8.280 nan 0.000 0.534 44 Q N 0.991 120.870 119.800 0.131 0.000 1.985 44 Q HA -0.245 4.094 4.340 -0.002 0.000 0.207 44 Q C 1.869 177.919 176.000 0.083 0.000 0.996 44 Q CA 1.733 57.583 55.803 0.079 0.000 0.851 44 Q CB 0.046 28.797 28.738 0.021 0.000 0.921 44 Q HN 0.173 nan 8.270 nan 0.000 0.418 45 K N 0.393 120.831 120.400 0.064 0.000 2.147 45 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 45 K C 1.981 178.653 176.600 0.121 0.000 1.049 45 K CA 1.303 57.630 56.287 0.068 0.000 0.936 45 K CB -0.266 32.259 32.500 0.041 0.000 0.722 45 K HN 0.445 nan 8.250 nan 0.000 0.446 46 Q N 0.199 120.093 119.800 0.157 0.000 2.079 46 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 46 Q C 2.355 178.554 176.000 0.332 0.000 0.974 46 Q CA 1.498 57.463 55.803 0.271 0.000 0.840 46 Q CB -0.124 28.762 28.738 0.247 0.000 0.898 46 Q HN 0.369 nan 8.270 nan 0.000 0.430 47 c N 1.962 120.719 118.600 0.262 0.000 2.436 47 c HA -0.158 4.411 4.570 -0.002 0.000 0.277 47 c C 2.088 176.297 174.090 0.199 0.000 1.241 47 c CA 1.630 58.116 56.329 0.261 0.000 1.721 47 c CB -1.020 41.600 42.510 0.183 0.000 2.043 47 c HN 0.810 nan 8.230 nan 0.000 0.472 48 D N -0.144 120.323 120.400 0.112 0.000 2.378 48 D HA -0.138 4.500 4.640 -0.002 0.000 0.227 48 D C 1.960 178.272 176.300 0.019 0.000 1.012 48 D CA 0.790 54.817 54.000 0.044 0.000 0.905 48 D CB -0.864 39.947 40.800 0.019 0.000 0.895 48 D HN 0.786 nan 8.370 nan 0.000 0.532 49 Q N -0.844 118.995 119.800 0.065 0.000 2.165 49 Q HA -0.080 4.259 4.340 -0.002 0.000 0.197 49 Q C 1.698 177.627 176.000 -0.119 0.000 0.952 49 Q CA 0.348 56.171 55.803 0.033 0.000 0.848 49 Q CB -0.263 28.570 28.738 0.159 0.000 0.931 49 Q HN 0.305 nan 8.270 nan 0.000 0.470 50 F N 1.002 120.744 119.950 -0.348 0.000 2.095 50 F HA -0.197 4.331 4.527 0.000 0.000 0.298 50 F C 1.810 177.418 175.800 -0.320 0.000 1.104 50 F CA 1.436 59.051 58.000 -0.642 0.000 1.232 50 F CB -0.586 38.107 39.000 -0.511 0.000 0.987 50 F HN -0.083 nan 8.300 nan 0.000 0.475 51 V N 0.882 120.511 119.914 -0.476 0.000 2.332 51 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 51 V C 2.819 178.715 176.094 -0.331 0.000 1.055 51 V CA 1.904 63.929 62.300 -0.459 0.000 1.038 51 V CB -1.627 30.090 31.823 -0.176 0.000 0.651 51 V HN 0.535 nan 8.190 nan 0.000 0.450 52 A N -0.954 121.735 122.820 -0.219 0.000 2.015 52 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 52 A C 1.401 178.880 177.584 -0.175 0.000 1.163 52 A CA 0.999 52.944 52.037 -0.153 0.000 0.646 52 A CB -0.224 18.722 19.000 -0.089 0.000 0.806 52 A HN 0.594 nan 8.150 nan 0.000 0.448 56 P HA -0.161 nan 4.420 nan 0.000 0.214 56 P C 1.956 179.223 177.300 -0.055 0.000 1.163 56 P CA 2.623 65.685 63.100 -0.063 0.000 0.889 56 P CB -0.075 31.591 31.700 -0.057 0.000 0.790 57 V N -3.573 116.302 119.914 -0.065 0.000 2.591 57 V HA -0.134 3.985 4.120 -0.002 0.000 0.249 57 V C 2.304 178.373 176.094 -0.043 0.000 1.053 57 V CA 1.183 63.456 62.300 -0.047 0.000 1.068 57 V CB -1.798 29.999 31.823 -0.043 0.000 0.689 57 V HN -0.025 nan 8.190 nan 0.000 0.462 58 L N -0.177 121.003 121.223 -0.070 0.000 1.971 58 L HA -0.178 4.161 4.340 -0.002 0.000 0.215 58 L C 2.732 179.588 176.870 -0.022 0.000 1.072 58 L CA 2.388 57.199 54.840 -0.049 0.000 0.758 58 L CB -0.519 41.482 42.059 -0.097 0.000 0.889 58 L HN 0.239 nan 8.230 nan 0.000 0.433 59 I N -0.398 120.153 120.570 -0.031 0.000 2.163 59 I HA -0.340 3.829 4.170 -0.002 0.000 0.243 59 I C 2.643 178.758 176.117 -0.005 0.000 1.085 59 I CA 1.667 62.959 61.300 -0.015 0.000 1.347 59 I CB -0.408 37.580 38.000 -0.020 0.000 1.044 59 I HN 0.419 nan 8.210 nan 0.000 0.408 60 E N 1.299 121.494 120.200 -0.009 0.000 2.130 60 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 60 E C 2.286 178.894 176.600 0.013 0.000 0.998 60 E CA 1.535 57.935 56.400 -0.000 0.000 0.806 60 E CB -0.033 29.664 29.700 -0.005 0.000 0.738 60 E HN 0.576 nan 8.360 nan 0.000 0.459 61 I N -0.044 120.537 120.570 0.017 0.000 2.585 61 I HA -0.091 4.078 4.170 -0.002 0.000 0.254 61 I C 1.878 178.027 176.117 0.052 0.000 1.129 61 I CA 0.300 61.625 61.300 0.042 0.000 1.455 61 I CB 0.213 38.239 38.000 0.042 0.000 1.111 61 I HN 0.166 nan 8.210 nan 0.000 0.433 62 L N 0.671 121.917 121.223 0.039 0.000 2.551 62 L HA -0.095 4.244 4.340 -0.002 0.000 0.228 62 L C 2.283 179.170 176.870 0.029 0.000 1.153 62 L CA 0.491 55.355 54.840 0.041 0.000 0.851 62 L CB -0.358 41.721 42.059 0.033 0.000 0.959 62 L HN 0.271 nan 8.230 nan 0.000 0.451 63 V N -4.153 115.775 119.914 0.023 0.000 2.809 63 V HA -0.115 4.004 4.120 -0.002 0.000 0.256 63 V C 1.884 177.990 176.094 0.019 0.000 1.080 63 V CA 1.096 63.406 62.300 0.016 0.000 1.102 63 V CB -0.421 31.409 31.823 0.011 0.000 0.705 63 V HN 0.430 nan 8.190 nan 0.000 0.475 64 E N 0.413 120.632 120.200 0.033 0.000 2.038 64 E HA 0.259 4.608 4.350 -0.002 0.000 0.190 64 E C 0.572 177.194 176.600 0.037 0.000 0.967 64 E CA 1.168 57.589 56.400 0.036 0.000 0.816 64 E CB 0.767 30.499 29.700 0.054 0.000 0.784 64 E HN 0.438 nan 8.360 nan 0.000 0.456 65 V N 0.277 120.233 119.914 0.068 0.000 2.925 65 V HA 0.283 4.402 4.120 -0.002 0.000 0.311 65 V C -0.596 175.554 176.094 0.094 0.000 1.104 65 V CA -0.454 61.891 62.300 0.075 0.000 0.954 65 V CB 1.933 33.815 31.823 0.098 0.000 1.022 65 V HN 0.196 nan 8.190 nan 0.000 0.427 66 M N 2.774 122.416 119.600 0.070 0.000 2.347 66 M HA 0.307 4.786 4.480 -0.002 0.000 0.324 66 M C 0.078 176.425 176.300 0.079 0.000 1.028 66 M CA -0.240 55.100 55.300 0.066 0.000 0.988 66 M CB 0.437 33.054 32.600 0.027 0.000 1.528 66 M HN 0.834 nan 8.290 nan 0.000 0.550 67 D N 3.012 123.475 120.400 0.104 0.000 2.412 67 D HA 0.010 4.649 4.640 -0.002 0.000 0.257 67 D C -1.394 174.990 176.300 0.141 0.000 1.217 67 D CA -1.122 52.944 54.000 0.110 0.000 0.897 67 D CB 1.128 41.995 40.800 0.112 0.000 1.132 67 D HN 0.047 nan 8.370 nan 0.000 0.493 68 P HA -0.184 nan 4.420 nan 0.000 0.216 68 P C 1.425 178.768 177.300 0.071 0.000 1.153 68 P CA 0.723 63.869 63.100 0.076 0.000 0.848 68 P CB 0.067 31.798 31.700 0.051 0.000 0.787 69 S N -1.016 114.732 115.700 0.081 0.000 2.359 69 S HA -0.194 4.275 4.470 -0.002 0.000 0.224 69 S C 1.848 176.510 174.600 0.103 0.000 1.035 69 S CA 1.165 59.410 58.200 0.076 0.000 1.018 69 S CB -1.076 62.171 63.200 0.079 0.000 0.876 69 S HN 0.067 nan 8.310 nan 0.000 0.448 70 F N 1.571 121.531 119.950 0.016 0.000 2.234 70 F HA 0.117 4.643 4.527 -0.002 0.000 0.296 70 F C 2.038 177.855 175.800 0.028 0.000 1.089 70 F CA 1.026 59.038 58.000 0.019 0.000 1.343 70 F CB -0.447 38.562 39.000 0.014 0.000 1.040 70 F HN 0.060 nan 8.300 nan 0.000 0.498 71 V N -0.210 119.688 119.914 -0.027 0.000 2.343 71 V HA -0.357 3.762 4.120 -0.002 0.000 0.247 71 V C 2.553 178.563 176.094 -0.141 0.000 1.051 71 V CA 2.003 64.240 62.300 -0.105 0.000 1.036 71 V CB -1.052 30.808 31.823 0.062 0.000 0.654 71 V HN 0.582 nan 8.190 nan 0.000 0.451 72 c N -0.704 117.858 118.600 -0.063 0.000 2.435 72 c HA -0.087 4.482 4.570 -0.002 0.000 0.279 72 c C 2.580 176.620 174.090 -0.084 0.000 1.321 72 c CA 0.729 57.039 56.329 -0.032 0.000 1.752 72 c CB -1.038 41.461 42.510 -0.018 0.000 1.959 72 c HN 0.595 nan 8.230 nan 0.000 0.500 73 L N 1.753 122.881 121.223 -0.160 0.000 1.976 73 L HA -0.117 4.221 4.340 -0.002 0.000 0.209 73 L C 2.537 179.267 176.870 -0.234 0.000 1.071 73 L CA 2.051 56.786 54.840 -0.175 0.000 0.746 73 L CB -0.799 41.155 42.059 -0.174 0.000 0.890 73 L HN 0.246 nan 8.230 nan 0.000 0.432 74 K N -0.227 119.900 120.400 -0.455 0.000 2.103 74 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 74 K C 2.027 178.527 176.600 -0.167 0.000 1.048 74 K CA 2.057 58.124 56.287 -0.366 0.000 0.930 74 K CB -0.383 31.781 32.500 -0.560 0.000 0.716 74 K HN 0.671 nan 8.250 nan 0.000 0.444 75 I N -4.286 116.208 120.570 -0.125 0.000 3.059 75 I HA 0.213 4.382 4.170 -0.002 0.000 0.270 75 I C 1.065 177.180 176.117 -0.003 0.000 1.238 75 I CA 0.833 62.109 61.300 -0.040 0.000 1.478 75 I CB 0.303 38.303 38.000 -0.000 0.000 1.097 75 I HN 0.274 nan 8.210 nan 0.000 0.455 76 G N 0.890 109.683 108.800 -0.012 0.000 2.179 76 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.220 76 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.220 76 G C 1.016 175.944 174.900 0.047 0.000 0.990 76 G CA 0.259 45.367 45.100 0.013 0.000 0.646 76 G HN 0.665 nan 8.290 nan 0.000 0.517 77 A N -0.776 122.083 122.820 0.066 0.000 1.929 77 A HA 0.329 4.648 4.320 -0.002 0.000 0.216 77 A C 1.407 179.019 177.584 0.046 0.000 1.176 77 A CA 1.742 53.838 52.037 0.099 0.000 0.628 77 A CB -0.130 18.937 19.000 0.110 0.000 0.816 77 A HN 1.062 nan 8.150 nan 0.000 0.444 78 c N 1.776 120.383 118.600 0.010 0.000 2.206 78 c HA 0.584 5.153 4.570 -0.002 0.000 0.324 78 c C -2.159 171.930 174.090 -0.002 0.000 1.120 78 c CA -1.404 54.924 56.329 -0.002 0.000 1.546 78 c CB 0.026 42.527 42.510 -0.015 0.000 2.023 78 c HN 0.461 nan 8.230 nan 0.000 0.448 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.103 63.100 0.005 0.000 0.800 79 P CB 0.000 31.706 31.700 0.011 0.000 0.726