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 2o4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 1.043 120.858 119.800 0.025 0.000 2.333 2 Q HA 0.672 5.019 4.340 0.011 0.000 0.265 2 Q C -1.167 174.854 176.000 0.034 0.000 0.989 2 Q CA -0.647 55.172 55.803 0.027 0.000 0.842 2 Q CB 1.014 29.771 28.738 0.033 0.000 1.262 2 Q HN 0.416 nan 8.270 nan 0.000 0.451 3 I N 4.190 124.778 120.570 0.029 0.000 2.362 3 I HA 0.278 4.454 4.170 0.011 0.000 0.289 3 I C 0.464 176.605 176.117 0.041 0.000 0.994 3 I CA -0.715 60.607 61.300 0.036 0.000 1.158 3 I CB 1.790 39.803 38.000 0.021 0.000 1.315 3 I HN 0.733 nan 8.210 nan 0.000 0.451 4 T N 3.506 118.104 114.554 0.074 0.000 2.824 4 T HA 0.515 4.871 4.350 0.011 0.000 0.277 4 T C 0.396 175.117 174.700 0.035 0.000 0.975 4 T CA -0.579 61.566 62.100 0.076 0.000 0.966 4 T CB 1.392 70.391 68.868 0.219 0.000 1.054 4 T HN 0.491 nan 8.240 nan 0.000 0.533 5 L N -0.532 120.638 121.223 -0.088 0.000 3.122 5 L HA 0.337 4.683 4.340 0.011 0.000 0.274 5 L C 1.088 177.865 176.870 -0.155 0.000 1.222 5 L CA -0.577 54.190 54.840 -0.122 0.000 1.028 5 L CB -0.106 41.854 42.059 -0.165 0.000 1.386 5 L HN 0.750 nan 8.230 nan 0.000 0.578 6 W N 0.925 122.219 121.300 -0.010 0.000 2.350 6 W HA -0.106 4.560 4.660 0.011 0.000 0.289 6 W C 1.187 177.700 176.519 -0.011 0.000 1.215 6 W CA 0.702 58.040 57.345 -0.011 0.000 1.236 6 W CB 0.159 29.614 29.460 -0.008 0.000 1.130 6 W HN -0.068 nan 8.180 nan 0.000 0.541 7 K N -0.004 120.513 120.400 0.195 0.000 2.352 7 K HA 0.379 4.705 4.320 0.011 0.000 0.240 7 K C -0.340 176.293 176.600 0.055 0.000 1.017 7 K CA -1.263 55.089 56.287 0.109 0.000 0.851 7 K CB 0.915 33.474 32.500 0.098 0.000 1.261 7 K HN -0.201 nan 8.250 nan 0.000 0.451 8 R N 2.079 122.599 120.500 0.034 0.000 2.538 8 R HA 0.047 4.394 4.340 0.011 0.000 0.282 8 R C -1.812 174.498 176.300 0.017 0.000 1.009 8 R CA -0.999 55.110 56.100 0.015 0.000 1.063 8 R CB -0.126 30.179 30.300 0.009 0.000 0.945 8 R HN 0.248 nan 8.270 nan 0.000 0.414 9 P HA 0.031 nan 4.420 nan 0.000 0.241 9 P C -0.771 176.533 177.300 0.006 0.000 1.760 9 P CA 0.245 63.350 63.100 0.009 0.000 1.081 9 P CB 0.090 31.790 31.700 -0.000 0.000 1.975 10 L N 2.976 124.206 121.223 0.011 0.000 2.312 10 L HA 0.498 4.844 4.340 0.011 0.000 0.281 10 L C 0.877 177.754 176.870 0.010 0.000 1.070 10 L CA -0.761 54.084 54.840 0.008 0.000 0.805 10 L CB 1.516 43.580 42.059 0.009 0.000 1.174 10 L HN 0.117 nan 8.230 nan 0.000 0.434 11 V N -0.851 119.067 119.914 0.008 0.000 3.130 11 V HA 0.606 4.732 4.120 0.011 0.000 0.310 11 V C -0.171 175.930 176.094 0.010 0.000 1.158 11 V CA -0.662 61.645 62.300 0.012 0.000 1.029 11 V CB 1.937 33.768 31.823 0.012 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.060 118.622 114.554 0.014 0.000 2.817 12 T HA 0.672 5.029 4.350 0.011 0.000 0.293 12 T C 0.024 174.732 174.700 0.014 0.000 0.964 12 T CA 0.107 62.213 62.100 0.011 0.000 1.085 12 T CB 0.534 69.408 68.868 0.011 0.000 0.921 12 T HN 0.944 nan 8.240 nan 0.000 0.502 13 I N -0.238 120.337 120.570 0.008 0.000 2.797 13 I HA 0.750 4.927 4.170 0.011 0.000 0.307 13 I C -0.567 175.552 176.117 0.003 0.000 1.033 13 I CA -1.228 60.078 61.300 0.009 0.000 1.071 13 I CB 2.081 40.084 38.000 0.005 0.000 1.255 13 I HN 0.353 nan 8.210 nan 0.000 0.445 14 K N 5.157 125.559 120.400 0.004 0.000 2.413 14 K HA 0.693 5.019 4.320 0.011 0.000 0.257 14 K C -1.832 174.763 176.600 -0.008 0.000 0.946 14 K CA -0.690 55.596 56.287 -0.003 0.000 0.823 14 K CB 2.093 34.593 32.500 -0.001 0.000 1.109 14 K HN 0.838 nan 8.250 nan 0.000 0.427 15 I N 2.443 123.003 120.570 -0.018 0.000 2.680 15 I HA 0.301 4.477 4.170 0.011 0.000 0.291 15 I C 0.270 176.363 176.117 -0.040 0.000 1.244 15 I CA 0.029 61.312 61.300 -0.028 0.000 1.042 15 I CB 1.820 39.799 38.000 -0.034 0.000 1.277 15 I HN 0.873 nan 8.210 nan 0.000 0.423 16 G N 4.680 113.454 108.800 -0.045 0.000 2.321 16 G HA2 -0.128 3.839 3.960 0.011 0.000 0.287 16 G HA3 -0.128 3.839 3.960 0.011 0.000 0.287 16 G C 1.044 175.922 174.900 -0.037 0.000 1.018 16 G CA 0.628 45.697 45.100 -0.051 0.000 0.855 16 G HN 2.139 nan 8.290 nan 0.000 0.507 17 G N -2.182 106.603 108.800 -0.026 0.000 2.162 17 G HA2 -0.237 3.729 3.960 0.011 0.000 0.260 17 G HA3 -0.237 3.729 3.960 0.011 0.000 0.260 17 G C 0.170 175.058 174.900 -0.019 0.000 0.976 17 G CA 1.142 46.230 45.100 -0.019 0.000 0.655 17 G HN 1.185 nan 8.290 nan 0.000 0.533 18 Q N -0.725 119.062 119.800 -0.022 0.000 2.342 18 Q HA 0.723 5.070 4.340 0.011 0.000 0.267 18 Q C 0.023 176.014 176.000 -0.016 0.000 1.038 18 Q CA -0.836 54.955 55.803 -0.021 0.000 0.832 18 Q CB 2.012 30.734 28.738 -0.027 0.000 1.323 18 Q HN 0.301 nan 8.270 nan 0.000 0.448 19 L N 2.248 123.463 121.223 -0.012 0.000 2.292 19 L HA 0.518 4.865 4.340 0.011 0.000 0.284 19 L C -0.241 176.624 176.870 -0.009 0.000 1.065 19 L CA -0.197 54.639 54.840 -0.008 0.000 0.806 19 L CB 0.751 42.807 42.059 -0.005 0.000 1.175 19 L HN 0.456 nan 8.230 nan 0.000 0.431 20 K N 2.048 122.444 120.400 -0.008 0.000 2.509 20 K HA 0.401 4.727 4.320 0.011 0.000 0.266 20 K C -1.305 175.292 176.600 -0.004 0.000 0.987 20 K CA -0.891 55.390 56.287 -0.009 0.000 0.868 20 K CB 2.809 35.301 32.500 -0.014 0.000 1.421 20 K HN 0.445 nan 8.250 nan 0.000 0.444 21 E N 0.893 121.091 120.200 -0.004 0.000 2.191 21 E HA 0.608 4.964 4.350 0.011 0.000 0.278 21 E C -1.588 175.010 176.600 -0.003 0.000 0.972 21 E CA -0.596 55.804 56.400 -0.001 0.000 0.804 21 E CB 1.459 31.159 29.700 -0.000 0.000 1.110 21 E HN 0.625 nan 8.360 nan 0.000 0.394 22 A N 3.786 126.605 122.820 -0.001 0.000 2.587 22 A HA 0.496 4.822 4.320 0.011 0.000 0.293 22 A C -1.809 175.774 177.584 -0.002 0.000 1.087 22 A CA -0.776 51.260 52.037 -0.003 0.000 0.692 22 A CB 1.334 20.332 19.000 -0.003 0.000 1.291 22 A HN 0.563 nan 8.150 nan 0.000 0.407 23 L N 1.534 122.755 121.223 -0.004 0.000 2.275 23 L HA 0.543 4.889 4.340 0.011 0.000 0.288 23 L C -0.692 176.174 176.870 -0.007 0.000 1.046 23 L CA -0.245 54.592 54.840 -0.005 0.000 0.805 23 L CB 0.674 42.729 42.059 -0.008 0.000 1.193 23 L HN 0.580 nan 8.230 nan 0.000 0.426 24 L N 5.062 126.280 121.223 -0.008 0.000 2.385 24 L HA 0.247 4.594 4.340 0.011 0.000 0.281 24 L C -0.458 176.404 176.870 -0.014 0.000 1.106 24 L CA 0.022 54.856 54.840 -0.011 0.000 0.856 24 L CB 0.165 42.217 42.059 -0.013 0.000 1.186 24 L HN 0.601 nan 8.230 nan 0.000 0.453 25 D N 1.845 122.237 120.400 -0.013 0.000 2.420 25 D HA 0.104 4.750 4.640 0.011 0.000 0.255 25 D C 1.191 177.482 176.300 -0.015 0.000 1.185 25 D CA -0.407 53.583 54.000 -0.016 0.000 0.904 25 D CB 1.336 42.127 40.800 -0.016 0.000 1.102 25 D HN 0.558 nan 8.370 nan 0.000 0.534 26 T N -0.357 114.187 114.554 -0.016 0.000 3.007 26 T HA 0.007 4.364 4.350 0.011 0.000 0.270 26 T C 1.690 176.382 174.700 -0.014 0.000 1.107 26 T CA 0.712 62.804 62.100 -0.012 0.000 1.118 26 T CB 0.035 68.897 68.868 -0.009 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.558 109.346 108.800 -0.020 0.000 3.088 27 G HA2 0.517 4.484 3.960 0.011 0.000 0.212 27 G HA3 0.517 4.484 3.960 0.011 0.000 0.212 27 G C 0.356 175.243 174.900 -0.023 0.000 1.173 27 G CA 0.001 45.087 45.100 -0.023 0.000 0.779 27 G HN 0.819 nan 8.290 nan 0.000 0.540 28 A N 0.258 123.067 122.820 -0.017 0.000 2.303 28 A HA 0.550 4.877 4.320 0.011 0.000 0.320 28 A C 0.601 178.181 177.584 -0.007 0.000 1.192 28 A CA -0.529 51.499 52.037 -0.015 0.000 0.821 28 A CB 1.015 20.007 19.000 -0.013 0.000 1.188 28 A HN 0.040 nan 8.150 nan 0.000 0.492 29 D N 0.918 121.315 120.400 -0.004 0.000 2.183 29 D HA -0.022 4.624 4.640 0.011 0.000 0.203 29 D C -0.209 176.098 176.300 0.011 0.000 0.969 29 D CA 1.505 55.508 54.000 0.005 0.000 0.842 29 D CB 0.257 41.062 40.800 0.009 0.000 0.957 29 D HN 0.578 nan 8.370 nan 0.000 0.484 30 D N -0.794 119.613 120.400 0.011 0.000 2.423 30 D HA 0.296 4.943 4.640 0.011 0.000 0.235 30 D C -0.459 175.850 176.300 0.016 0.000 1.011 30 D CA -0.360 53.652 54.000 0.020 0.000 0.963 30 D CB 1.638 42.455 40.800 0.028 0.000 1.349 30 D HN -0.313 nan 8.370 nan 0.000 0.508 31 T N 0.445 115.012 114.554 0.023 0.000 2.767 31 T HA 0.471 4.827 4.350 0.011 0.000 0.288 31 T C -0.581 174.133 174.700 0.024 0.000 0.963 31 T CA -0.459 61.652 62.100 0.019 0.000 1.019 31 T CB 0.930 69.810 68.868 0.021 0.000 0.923 31 T HN 0.092 nan 8.240 nan 0.000 0.468 32 V N 6.316 126.239 119.914 0.015 0.000 2.577 32 V HA 0.644 4.771 4.120 0.011 0.000 0.303 32 V C -1.325 174.772 176.094 0.005 0.000 1.042 32 V CA -0.785 61.524 62.300 0.016 0.000 0.872 32 V CB 1.214 33.045 31.823 0.014 0.000 0.998 32 V HN 0.771 nan 8.190 nan 0.000 0.423 33 L N 4.987 126.212 121.223 0.003 0.000 2.333 33 L HA 0.633 4.980 4.340 0.011 0.000 0.269 33 L C 0.398 177.259 176.870 -0.014 0.000 1.010 33 L CA -0.840 53.993 54.840 -0.011 0.000 0.818 33 L CB 2.009 44.055 42.059 -0.022 0.000 1.306 33 L HN 0.599 nan 8.230 nan 0.000 0.430 34 E N 1.252 121.441 120.200 -0.018 0.000 2.438 34 E HA -0.013 4.343 4.350 0.011 0.000 0.261 34 E C -0.451 176.130 176.600 -0.031 0.000 1.103 34 E CA -0.303 56.084 56.400 -0.021 0.000 0.959 34 E CB 0.434 30.123 29.700 -0.019 0.000 0.958 34 E HN 0.348 nan 8.360 nan 0.000 0.447 35 E N 1.686 121.867 120.200 -0.032 0.000 2.608 35 E HA -0.057 4.300 4.350 0.011 0.000 0.259 35 E C 0.089 176.658 176.600 -0.052 0.000 0.951 35 E CA 1.004 57.377 56.400 -0.044 0.000 0.945 35 E CB 0.147 29.823 29.700 -0.040 0.000 0.916 35 E HN 0.401 nan 8.360 nan 0.000 0.477 36 M N -0.846 118.711 119.600 -0.072 0.000 2.895 36 M HA 0.380 4.866 4.480 0.011 0.000 0.271 36 M C -1.027 175.200 176.300 -0.122 0.000 1.174 36 M CA -0.875 54.373 55.300 -0.086 0.000 0.816 36 M CB 1.607 34.152 32.600 -0.091 0.000 1.647 36 M HN -0.010 nan 8.290 nan 0.000 0.506 37 S N 1.388 117.017 115.700 -0.118 0.000 2.554 37 S HA 0.832 5.308 4.470 0.011 0.000 0.278 37 S C -0.722 173.735 174.600 -0.237 0.000 1.242 37 S CA -0.674 57.444 58.200 -0.137 0.000 1.051 37 S CB 0.800 63.958 63.200 -0.069 0.000 0.986 37 S HN 0.500 nan 8.310 nan 0.000 0.502 38 L N 3.404 124.394 121.223 -0.387 0.000 2.393 38 L HA 0.580 4.926 4.340 0.011 0.000 0.260 38 L C -2.224 174.517 176.870 -0.215 0.000 1.002 38 L CA -2.111 52.445 54.840 -0.473 0.000 0.818 38 L CB 2.331 43.783 42.059 -1.011 0.000 1.369 38 L HN 0.438 nan 8.230 nan 0.000 0.412 39 P HA 0.472 nan 4.420 nan 0.000 0.279 39 P C -0.072 177.349 177.300 0.201 0.000 1.252 39 P CA 0.185 63.328 63.100 0.072 0.000 0.811 39 P CB 1.513 33.236 31.700 0.038 0.000 1.035 40 G N 0.983 109.914 108.800 0.219 0.000 2.627 40 G HA2 -0.117 3.849 3.960 0.011 0.000 0.214 40 G HA3 -0.117 3.849 3.960 0.011 0.000 0.214 40 G C -0.740 174.331 174.900 0.284 0.000 1.331 40 G CA -0.841 44.390 45.100 0.219 0.000 0.891 40 G HN 0.684 nan 8.290 nan 0.000 0.539 41 R N -0.007 120.592 120.500 0.165 0.000 2.560 41 R HA 0.643 4.989 4.340 0.011 0.000 0.270 41 R C 0.413 176.735 176.300 0.037 0.000 1.074 41 R CA -0.065 56.054 56.100 0.031 0.000 1.140 41 R CB 0.467 30.738 30.300 -0.048 0.000 1.073 41 R HN 0.910 nan 8.270 nan 0.000 0.527 42 W N 0.272 121.430 121.300 -0.237 0.000 3.075 42 W HA 0.553 5.221 4.660 0.013 0.000 0.334 42 W C -1.245 175.124 176.519 -0.249 0.000 1.243 42 W CA -0.976 56.107 57.345 -0.437 0.000 1.170 42 W CB 0.797 29.651 29.460 -1.010 0.000 1.452 42 W HN 0.452 nan 8.180 nan 0.000 0.572 43 K N 1.319 121.766 120.400 0.078 0.000 2.469 43 K HA 0.627 4.953 4.320 0.011 0.000 0.254 43 K C -2.907 173.846 176.600 0.256 0.000 0.939 43 K CA -1.835 54.457 56.287 0.007 0.000 0.812 43 K CB 2.757 35.226 32.500 -0.053 0.000 1.301 43 K HN 0.008 nan 8.250 nan 0.000 0.433 44 P HA 0.169 nan 4.420 nan 0.000 0.274 44 P C -1.311 176.058 177.300 0.116 0.000 1.231 44 P CA -0.328 62.913 63.100 0.235 0.000 0.790 44 P CB 1.014 32.840 31.700 0.212 0.000 0.951 45 K N 1.464 121.922 120.400 0.098 0.000 2.527 45 K HA 0.494 4.820 4.320 0.011 0.000 0.260 45 K C -1.074 175.575 176.600 0.082 0.000 0.937 45 K CA -0.737 55.596 56.287 0.077 0.000 0.826 45 K CB 1.483 34.030 32.500 0.079 0.000 1.359 45 K HN 0.310 nan 8.250 nan 0.000 0.434 46 M N 5.119 124.770 119.600 0.085 0.000 2.268 46 M HA 0.438 4.925 4.480 0.011 0.000 0.344 46 M C -0.283 176.184 176.300 0.278 0.000 1.106 46 M CA -0.725 54.660 55.300 0.141 0.000 1.010 46 M CB 0.638 33.252 32.600 0.023 0.000 1.649 46 M HN 0.608 nan 8.290 nan 0.000 0.443 47 I N -0.429 120.336 120.570 0.326 0.000 2.647 47 I HA 0.940 5.116 4.170 0.011 0.000 0.295 47 I C -0.160 175.965 176.117 0.013 0.000 1.078 47 I CA -0.763 60.668 61.300 0.218 0.000 1.048 47 I CB 2.378 40.432 38.000 0.089 0.000 1.239 47 I HN 0.642 nan 8.210 nan 0.000 0.421 48 G N 3.056 111.665 108.800 -0.318 0.000 2.372 48 G HA2 0.702 4.669 3.960 0.011 0.000 0.323 48 G HA3 0.702 4.669 3.960 0.011 0.000 0.323 48 G C -0.448 174.213 174.900 -0.398 0.000 1.152 48 G CA -0.538 44.076 45.100 -0.810 0.000 0.906 48 G HN 1.055 nan 8.290 nan 0.000 0.460 49 G N 0.526 109.132 108.800 -0.324 0.000 3.209 49 G HA2 0.432 4.399 3.960 0.011 0.000 0.236 49 G HA3 0.432 4.399 3.960 0.011 0.000 0.236 49 G C 0.773 175.573 174.900 -0.167 0.000 1.329 49 G CA -0.610 44.379 45.100 -0.184 0.000 1.015 49 G HN 0.479 nan 8.290 nan 0.000 0.571 50 I N 0.569 121.076 120.570 -0.105 0.000 2.208 50 I HA -0.038 4.139 4.170 0.011 0.000 0.245 50 I C 2.566 178.641 176.117 -0.070 0.000 1.097 50 I CA 2.287 63.539 61.300 -0.079 0.000 1.363 50 I CB -0.150 37.818 38.000 -0.054 0.000 1.051 50 I HN 0.473 nan 8.210 nan 0.000 0.413 51 G N -1.156 107.607 108.800 -0.062 0.000 2.985 51 G HA2 0.481 4.447 3.960 0.011 0.000 0.209 51 G HA3 0.481 4.447 3.960 0.011 0.000 0.209 51 G C 0.680 175.565 174.900 -0.024 0.000 1.165 51 G CA 0.487 45.566 45.100 -0.035 0.000 0.776 51 G HN 0.813 nan 8.290 nan 0.000 0.541 52 G N -0.966 107.791 108.800 -0.072 0.000 2.270 52 G HA2 0.162 4.129 3.960 0.011 0.000 0.268 52 G HA3 0.162 4.129 3.960 0.011 0.000 0.268 52 G C -0.929 173.885 174.900 -0.144 0.000 1.312 52 G CA -0.995 44.086 45.100 -0.031 0.000 1.050 52 G HN 0.117 nan 8.290 nan 0.000 0.474 53 F N 0.607 120.559 119.950 0.003 0.000 2.461 53 F HA 0.876 5.408 4.527 0.009 0.000 0.332 53 F C 1.005 176.807 175.800 0.004 0.000 1.073 53 F CA -0.180 57.822 58.000 0.004 0.000 1.017 53 F CB 1.678 40.682 39.000 0.006 0.000 1.301 53 F HN 0.655 nan 8.300 nan 0.000 0.492 54 I N -1.400 119.301 120.570 0.218 0.000 2.841 54 I HA 0.457 4.634 4.170 0.011 0.000 0.298 54 I C -1.328 174.857 176.117 0.114 0.000 1.304 54 I CA -1.169 60.205 61.300 0.123 0.000 1.019 54 I CB 2.186 40.223 38.000 0.062 0.000 1.282 54 I HN 0.418 nan 8.210 nan 0.000 0.432 55 K N 4.078 124.524 120.400 0.076 0.000 2.249 55 K HA 0.686 5.012 4.320 0.011 0.000 0.280 55 K C -0.697 175.926 176.600 0.039 0.000 1.033 55 K CA -0.518 55.806 56.287 0.061 0.000 0.946 55 K CB 1.372 33.899 32.500 0.045 0.000 1.005 55 K HN 0.661 nan 8.250 nan 0.000 0.469 56 V N 0.707 120.646 119.914 0.041 0.000 3.141 56 V HA 0.624 4.751 4.120 0.011 0.000 0.312 56 V C -1.026 175.067 176.094 -0.001 0.000 1.157 56 V CA -1.273 61.036 62.300 0.015 0.000 1.041 56 V CB 1.819 33.664 31.823 0.037 0.000 1.071 56 V HN 0.771 nan 8.190 nan 0.000 0.441 57 R N 1.430 121.890 120.500 -0.067 0.000 2.393 57 R HA 0.504 4.851 4.340 0.011 0.000 0.310 57 R C -0.711 175.573 176.300 -0.027 0.000 0.968 57 R CA -0.470 55.544 56.100 -0.143 0.000 0.867 57 R CB 1.843 31.762 30.300 -0.636 0.000 1.124 57 R HN 0.889 nan 8.270 nan 0.000 0.450 58 Q N 3.451 123.264 119.800 0.021 0.000 2.331 58 Q HA 0.205 4.551 4.340 0.011 0.000 0.257 58 Q C -1.450 174.544 176.000 -0.010 0.000 0.957 58 Q CA -0.474 55.365 55.803 0.060 0.000 0.923 58 Q CB 0.719 29.502 28.738 0.075 0.000 1.212 58 Q HN 0.515 nan 8.270 nan 0.000 0.443 59 Y N 2.455 122.828 120.300 0.121 0.000 2.331 59 Y HA 0.308 4.859 4.550 0.001 0.000 0.338 59 Y C -0.138 175.811 175.900 0.080 0.000 0.992 59 Y CA -0.778 57.395 58.100 0.122 0.000 1.121 59 Y CB 1.361 39.875 38.460 0.089 0.000 1.184 59 Y HN 0.566 nan 8.280 nan 0.000 0.469 60 D N 2.410 122.933 120.400 0.205 0.000 2.277 60 D HA 0.196 4.843 4.640 0.011 0.000 0.250 60 D C -0.362 176.009 176.300 0.118 0.000 1.032 60 D CA -0.385 53.693 54.000 0.130 0.000 0.947 60 D CB 1.277 42.128 40.800 0.085 0.000 1.159 60 D HN 0.592 nan 8.370 nan 0.000 0.460 61 Q N -0.120 119.730 119.800 0.083 0.000 2.463 61 Q HA -0.157 4.190 4.340 0.011 0.000 0.299 61 Q C -0.608 175.430 176.000 0.063 0.000 1.353 61 Q CA 0.364 56.205 55.803 0.064 0.000 0.828 61 Q CB -0.905 27.867 28.738 0.056 0.000 1.157 61 Q HN 0.372 nan 8.270 nan 0.000 0.436 62 I N 1.423 122.031 120.570 0.062 0.000 2.359 62 I HA 0.283 4.459 4.170 0.011 0.000 0.294 62 I C 0.762 176.894 176.117 0.025 0.000 0.987 62 I CA -0.576 60.748 61.300 0.040 0.000 1.225 62 I CB 1.148 39.169 38.000 0.034 0.000 1.366 62 I HN 0.211 nan 8.210 nan 0.000 0.466 63 L N 6.994 128.226 121.223 0.015 0.000 2.367 63 L HA 0.461 4.807 4.340 0.011 0.000 0.275 63 L C 0.001 176.874 176.870 0.006 0.000 1.129 63 L CA 0.060 54.907 54.840 0.012 0.000 0.839 63 L CB 0.391 42.455 42.059 0.009 0.000 1.133 63 L HN 0.376 nan 8.230 nan 0.000 0.453 64 I N 2.076 122.653 120.570 0.012 0.000 2.865 64 I HA 0.373 4.549 4.170 0.011 0.000 0.302 64 I C -0.724 175.405 176.117 0.020 0.000 1.140 64 I CA -0.591 60.716 61.300 0.010 0.000 1.021 64 I CB 2.901 40.908 38.000 0.011 0.000 1.233 64 I HN 0.630 nan 8.210 nan 0.000 0.427 65 E N 4.852 125.064 120.200 0.020 0.000 2.199 65 E HA 0.624 4.981 4.350 0.011 0.000 0.265 65 E C -1.651 174.973 176.600 0.040 0.000 0.882 65 E CA -0.520 55.900 56.400 0.033 0.000 0.759 65 E CB 1.908 31.621 29.700 0.021 0.000 1.148 65 E HN 0.440 nan 8.360 nan 0.000 0.412 66 I N 4.358 124.968 120.570 0.067 0.000 2.411 66 I HA 0.213 4.390 4.170 0.011 0.000 0.284 66 I C -0.211 175.966 176.117 0.099 0.000 1.012 66 I CA -0.792 60.543 61.300 0.059 0.000 1.119 66 I CB 1.550 39.573 38.000 0.038 0.000 1.261 66 I HN 0.756 nan 8.210 nan 0.000 0.448 67 C N 5.621 124.969 119.300 0.079 0.000 4.114 67 C HA -0.173 4.293 4.460 0.011 0.000 0.300 67 C C 1.656 176.751 174.990 0.174 0.000 1.423 67 C CA 0.920 60.004 59.018 0.110 0.000 2.034 67 C CB -2.374 25.430 27.740 0.106 0.000 1.299 67 C HN 1.313 nan 8.230 nan 0.000 0.727 68 G N -0.923 107.934 108.800 0.096 0.000 2.184 68 G HA2 -0.250 3.716 3.960 0.011 0.000 0.264 68 G HA3 -0.250 3.716 3.960 0.011 0.000 0.264 68 G C -0.096 174.772 174.900 -0.053 0.000 0.975 68 G CA 0.618 45.730 45.100 0.021 0.000 0.642 68 G HN 0.893 nan 8.290 nan 0.000 0.536 69 H N 0.856 119.929 119.070 0.004 0.000 2.519 69 H HA 0.349 4.911 4.556 0.010 0.000 0.316 69 H C 0.239 175.570 175.328 0.004 0.000 1.065 69 H CA -0.467 55.583 56.048 0.004 0.000 1.264 69 H CB 1.022 30.787 29.762 0.005 0.000 1.413 69 H HN 0.215 nan 8.280 nan 0.000 0.465 70 K N 1.792 122.235 120.400 0.072 0.000 2.218 70 K HA 0.592 4.919 4.320 0.011 0.000 0.276 70 K C -0.548 176.087 176.600 0.057 0.000 1.022 70 K CA -0.452 55.864 56.287 0.048 0.000 0.946 70 K CB 1.244 33.755 32.500 0.019 0.000 1.000 70 K HN 0.651 nan 8.250 nan 0.000 0.468 71 A N 3.092 125.938 122.820 0.044 0.000 2.532 71 A HA 0.439 4.765 4.320 0.011 0.000 0.296 71 A C -1.438 176.164 177.584 0.030 0.000 1.058 71 A CA -0.823 51.237 52.037 0.039 0.000 0.729 71 A CB 0.867 19.892 19.000 0.042 0.000 1.285 71 A HN 0.438 nan 8.150 nan 0.000 0.396 72 I N 1.469 122.056 120.570 0.029 0.000 2.460 72 I HA 0.868 5.044 4.170 0.011 0.000 0.298 72 I C 0.809 176.945 176.117 0.032 0.000 0.989 72 I CA 0.005 61.322 61.300 0.029 0.000 1.173 72 I CB 0.942 38.959 38.000 0.028 0.000 1.338 72 I HN 1.114 nan 8.210 nan 0.000 0.456 73 G N 3.726 112.548 108.800 0.037 0.000 2.341 73 G HA2 0.297 4.264 3.960 0.011 0.000 0.299 73 G HA3 0.297 4.264 3.960 0.011 0.000 0.299 73 G C -1.308 173.625 174.900 0.056 0.000 1.274 73 G CA -0.531 44.594 45.100 0.042 0.000 0.853 73 G HN 0.403 nan 8.290 nan 0.000 0.493 74 T N 0.324 114.914 114.554 0.060 0.000 2.851 74 T HA 0.508 4.864 4.350 0.011 0.000 0.298 74 T C -0.168 174.581 174.700 0.082 0.000 0.977 74 T CA 0.080 62.229 62.100 0.081 0.000 1.126 74 T CB 1.210 70.121 68.868 0.072 0.000 0.916 74 T HN 0.580 nan 8.240 nan 0.000 0.529 75 V N 5.191 125.174 119.914 0.115 0.000 2.531 75 V HA 0.431 4.558 4.120 0.011 0.000 0.301 75 V C -0.145 176.042 176.094 0.156 0.000 1.034 75 V CA -0.901 61.459 62.300 0.099 0.000 0.865 75 V CB 1.642 33.499 31.823 0.057 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 4.865 126.153 121.223 0.109 0.000 2.325 76 L HA 0.737 5.083 4.340 0.011 0.000 0.279 76 L C -0.660 176.264 176.870 0.090 0.000 1.054 76 L CA -0.765 54.142 54.840 0.112 0.000 0.804 76 L CB 1.750 43.851 42.059 0.071 0.000 1.200 76 L HN 0.335 nan 8.230 nan 0.000 0.436 77 V N 1.407 121.378 119.914 0.095 0.000 2.577 77 V HA 0.940 5.066 4.120 0.011 0.000 0.303 77 V C 0.227 176.322 176.094 0.001 0.000 1.042 77 V CA -0.257 62.068 62.300 0.043 0.000 0.872 77 V CB 1.447 33.306 31.823 0.061 0.000 0.998 77 V HN 1.036 nan 8.190 nan 0.000 0.423 78 G N 4.851 113.645 108.800 -0.010 0.000 2.325 78 G HA2 0.423 4.390 3.960 0.011 0.000 0.295 78 G HA3 0.423 4.390 3.960 0.011 0.000 0.295 78 G C -3.138 171.755 174.900 -0.012 0.000 1.274 78 G CA -0.417 44.673 45.100 -0.017 0.000 0.857 78 G HN 0.396 nan 8.290 nan 0.000 0.499 79 P HA 0.197 nan 4.420 nan 0.000 0.220 79 P C 0.346 177.645 177.300 -0.002 0.000 1.778 79 P CA 0.215 63.312 63.100 -0.005 0.000 0.912 79 P CB -0.151 31.548 31.700 -0.001 0.000 1.861 80 T N 1.754 116.306 114.554 -0.004 0.000 2.919 80 T HA 0.182 4.538 4.350 0.011 0.000 0.302 80 T C -1.379 173.316 174.700 -0.008 0.000 1.031 80 T CA -1.472 60.624 62.100 -0.006 0.000 1.127 80 T CB 0.498 69.362 68.868 -0.007 0.000 0.952 80 T HN 0.014 nan 8.240 nan 0.000 0.540 81 P HA 0.125 nan 4.420 nan 0.000 0.223 81 P C -0.035 177.259 177.300 -0.009 0.000 1.151 81 P CA 0.336 63.430 63.100 -0.009 0.000 0.787 81 P CB 0.222 31.916 31.700 -0.010 0.000 0.788 82 V N -0.614 119.294 119.914 -0.010 0.000 2.971 82 V HA 0.390 4.516 4.120 0.011 0.000 0.309 82 V C -1.375 174.713 176.094 -0.010 0.000 1.130 82 V CA -1.167 61.127 62.300 -0.010 0.000 0.964 82 V CB 2.143 33.961 31.823 -0.010 0.000 1.029 82 V HN -0.236 nan 8.190 nan 0.000 0.427 83 N N 4.965 123.660 118.700 -0.009 0.000 2.475 83 N HA 0.417 5.163 4.740 0.011 0.000 0.267 83 N C -0.729 174.776 175.510 -0.007 0.000 1.169 83 N CA 0.394 53.439 53.050 -0.009 0.000 0.947 83 N CB 0.915 39.396 38.487 -0.009 0.000 1.061 83 N HN 0.611 nan 8.380 nan 0.000 0.466 84 I N 3.225 123.791 120.570 -0.006 0.000 2.418 84 I HA 0.267 4.444 4.170 0.011 0.000 0.287 84 I C -0.341 175.774 176.117 -0.003 0.000 1.008 84 I CA -0.731 60.566 61.300 -0.006 0.000 1.104 84 I CB 1.669 39.664 38.000 -0.008 0.000 1.264 84 I HN 0.160 nan 8.210 nan 0.000 0.438 85 I N 5.720 126.287 120.570 -0.003 0.000 2.297 85 I HA 0.355 4.531 4.170 0.011 0.000 0.291 85 I C 0.876 176.991 176.117 -0.003 0.000 1.033 85 I CA 0.035 61.334 61.300 -0.001 0.000 1.253 85 I CB 0.439 38.438 38.000 -0.002 0.000 1.396 85 I HN 0.597 nan 8.210 nan 0.000 0.476 86 G N 5.734 114.535 108.800 0.001 0.000 2.557 86 G HA2 0.389 4.355 3.960 0.011 0.000 0.302 86 G HA3 0.389 4.355 3.960 0.011 0.000 0.302 86 G C 0.867 175.768 174.900 0.002 0.000 1.311 86 G CA -0.548 44.553 45.100 0.001 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.110 120.611 120.500 0.002 0.000 2.152 87 R HA -0.127 4.220 4.340 0.011 0.000 0.232 87 R C 2.339 178.642 176.300 0.006 0.000 1.117 87 R CA 1.346 57.448 56.100 0.002 0.000 0.981 87 R CB -0.137 30.165 30.300 0.003 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.220 119.927 118.700 0.011 0.000 2.272 88 N HA -0.187 4.560 4.740 0.011 0.000 0.185 88 N C 1.454 176.973 175.510 0.015 0.000 1.014 88 N CA 1.411 54.471 53.050 0.016 0.000 0.870 88 N CB -0.171 38.329 38.487 0.022 0.000 0.975 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.330 120.900 121.223 0.012 0.000 2.470 89 L HA 0.242 4.589 4.340 0.011 0.000 0.219 89 L C 2.350 179.222 176.870 0.003 0.000 1.071 89 L CA -0.063 54.784 54.840 0.012 0.000 0.850 89 L CB -0.064 42.003 42.059 0.014 0.000 1.040 89 L HN -0.031 nan 8.230 nan 0.000 0.475 90 L N 0.228 121.448 121.223 -0.004 0.000 2.083 90 L HA -0.187 4.159 4.340 0.011 0.000 0.209 90 L C 2.837 179.697 176.870 -0.017 0.000 1.083 90 L CA 1.974 56.805 54.840 -0.016 0.000 0.752 90 L CB -1.023 41.027 42.059 -0.015 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.452 111.099 114.554 -0.006 0.000 2.759 91 T HA -0.217 4.140 4.350 0.011 0.000 0.269 91 T C 1.827 176.527 174.700 -0.000 0.000 1.042 91 T CA 0.899 62.998 62.100 -0.003 0.000 1.140 91 T CB -0.238 68.632 68.868 0.004 0.000 0.864 91 T HN 0.256 nan 8.240 nan 0.000 0.455 92 Q N 1.305 121.109 119.800 0.006 0.000 2.230 92 Q HA 0.133 4.480 4.340 0.011 0.000 0.202 92 Q C 2.445 178.460 176.000 0.024 0.000 0.963 92 Q CA 1.094 56.908 55.803 0.018 0.000 0.866 92 Q CB -0.423 28.330 28.738 0.024 0.000 0.931 92 Q HN 0.908 nan 8.270 nan 0.000 0.452 93 I N -3.862 116.707 120.570 -0.002 0.000 3.793 93 I HA 0.354 4.530 4.170 0.011 0.000 0.315 93 I C 0.784 176.846 176.117 -0.092 0.000 1.275 93 I CA 0.580 61.858 61.300 -0.037 0.000 1.214 93 I CB -0.116 37.819 38.000 -0.108 0.000 1.018 93 I HN 0.113 nan 8.210 nan 0.000 0.439 94 G N 1.409 110.183 108.800 -0.043 0.000 2.182 94 G HA2 -0.252 3.715 3.960 0.011 0.000 0.248 94 G HA3 -0.252 3.715 3.960 0.011 0.000 0.248 94 G C 0.189 175.055 174.900 -0.057 0.000 1.042 94 G CA -0.011 45.068 45.100 -0.036 0.000 0.775 94 G HN 0.523 nan 8.290 nan 0.000 0.501 95 C N 1.221 120.484 119.300 -0.062 0.000 2.653 95 C HA 0.667 5.134 4.460 0.011 0.000 0.421 95 C C 1.225 176.199 174.990 -0.027 0.000 1.334 95 C CA 0.878 59.865 59.018 -0.053 0.000 1.885 95 C CB -0.268 27.444 27.740 -0.047 0.000 2.645 95 C HN 1.006 nan 8.230 nan 0.000 0.601 96 T N 2.041 116.583 114.554 -0.019 0.000 2.883 96 T HA 0.655 5.011 4.350 0.011 0.000 0.301 96 T C -0.945 173.762 174.700 0.012 0.000 1.158 96 T CA -0.820 61.277 62.100 -0.004 0.000 1.007 96 T CB 0.737 69.601 68.868 -0.008 0.000 1.186 96 T HN 0.425 nan 8.240 nan 0.000 0.499 97 L N 2.139 123.383 121.223 0.034 0.000 2.334 97 L HA 0.570 4.916 4.340 0.011 0.000 0.277 97 L C 0.181 177.107 176.870 0.092 0.000 1.075 97 L CA -0.799 54.087 54.840 0.078 0.000 0.804 97 L CB 0.839 42.970 42.059 0.121 0.000 1.174 97 L HN 0.666 nan 8.230 nan 0.000 0.438 98 N N 3.506 122.284 118.700 0.129 0.000 2.310 98 N HA 0.629 5.375 4.740 0.011 0.000 0.292 98 N C -1.250 174.385 175.510 0.209 0.000 1.049 98 N CA -0.320 52.777 53.050 0.077 0.000 0.849 98 N CB 2.784 41.287 38.487 0.026 0.000 1.532 98 N HN 0.431 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.533 4.527 0.010 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574