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 2fns_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.746 120.554 119.800 0.012 0.000 2.333 2 Q HA 0.677 5.018 4.340 0.001 0.000 0.265 2 Q C -1.138 174.873 176.000 0.019 0.000 0.989 2 Q CA -0.662 55.148 55.803 0.013 0.000 0.842 2 Q CB 1.064 29.815 28.738 0.023 0.000 1.262 2 Q HN 0.398 nan 8.270 nan 0.000 0.451 3 I N 3.824 124.400 120.570 0.010 0.000 2.362 3 I HA 0.291 4.462 4.170 0.001 0.000 0.289 3 I C 0.448 176.572 176.117 0.012 0.000 0.994 3 I CA -0.641 60.667 61.300 0.015 0.000 1.158 3 I CB 1.843 39.844 38.000 0.002 0.000 1.315 3 I HN 0.687 nan 8.210 nan 0.000 0.451 4 T N 3.500 118.076 114.554 0.036 0.000 2.824 4 T HA 0.529 4.880 4.350 0.001 0.000 0.277 4 T C 0.430 175.110 174.700 -0.033 0.000 0.975 4 T CA -0.640 61.473 62.100 0.021 0.000 0.966 4 T CB 1.356 70.311 68.868 0.145 0.000 1.054 4 T HN 0.484 nan 8.240 nan 0.000 0.533 5 L N -0.641 120.471 121.223 -0.184 0.000 3.014 5 L HA 0.337 4.678 4.340 0.001 0.000 0.263 5 L C 1.085 177.807 176.870 -0.246 0.000 1.207 5 L CA -0.543 54.170 54.840 -0.212 0.000 1.017 5 L CB -0.132 41.775 42.059 -0.253 0.000 1.360 5 L HN 0.748 nan 8.230 nan 0.000 0.560 6 W N 1.195 122.490 121.300 -0.009 0.000 2.425 6 W HA -0.032 4.629 4.660 0.002 0.000 0.277 6 W C 1.039 177.553 176.519 -0.009 0.000 1.231 6 W CA 0.424 57.763 57.345 -0.009 0.000 1.248 6 W CB 0.153 29.609 29.460 -0.006 0.000 1.117 6 W HN -0.022 nan 8.180 nan 0.000 0.568 7 K N -0.088 120.418 120.400 0.175 0.000 2.350 7 K HA 0.423 4.743 4.320 0.001 0.000 0.241 7 K C -0.169 176.455 176.600 0.040 0.000 0.994 7 K CA -1.174 55.171 56.287 0.097 0.000 0.839 7 K CB 1.564 34.118 32.500 0.091 0.000 1.244 7 K HN -0.341 nan 8.250 nan 0.000 0.443 8 R N 2.088 122.603 120.500 0.024 0.000 2.538 8 R HA 0.011 4.352 4.340 0.001 0.000 0.282 8 R C -1.928 174.375 176.300 0.005 0.000 1.009 8 R CA -0.959 55.144 56.100 0.004 0.000 1.063 8 R CB -0.077 30.225 30.300 0.003 0.000 0.945 8 R HN 0.297 nan 8.270 nan 0.000 0.414 9 P HA 0.030 nan 4.420 nan 0.000 0.235 9 P C -0.767 176.531 177.300 -0.003 0.000 1.765 9 P CA 0.254 63.351 63.100 -0.005 0.000 1.034 9 P CB 0.032 31.722 31.700 -0.017 0.000 1.984 10 L N 2.301 123.526 121.223 0.003 0.000 2.312 10 L HA 0.471 4.812 4.340 0.001 0.000 0.281 10 L C 0.886 177.759 176.870 0.006 0.000 1.070 10 L CA -0.692 54.149 54.840 0.003 0.000 0.805 10 L CB 1.467 43.528 42.059 0.004 0.000 1.174 10 L HN 0.087 nan 8.230 nan 0.000 0.434 11 V N -0.826 119.090 119.914 0.004 0.000 3.160 11 V HA 0.619 4.740 4.120 0.001 0.000 0.310 11 V C -0.176 175.922 176.094 0.007 0.000 1.181 11 V CA -0.683 61.622 62.300 0.008 0.000 1.047 11 V CB 1.971 33.799 31.823 0.008 0.000 1.068 11 V HN 0.621 nan 8.190 nan 0.000 0.441 12 T N 3.951 118.511 114.554 0.011 0.000 2.817 12 T HA 0.682 5.033 4.350 0.001 0.000 0.293 12 T C 0.022 174.729 174.700 0.011 0.000 0.964 12 T CA 0.099 62.205 62.100 0.009 0.000 1.085 12 T CB 0.532 69.406 68.868 0.009 0.000 0.921 12 T HN 0.955 nan 8.240 nan 0.000 0.502 13 I N 0.133 120.707 120.570 0.005 0.000 2.797 13 I HA 0.769 4.939 4.170 0.001 0.000 0.307 13 I C -0.380 175.738 176.117 0.000 0.000 1.033 13 I CA -1.450 59.854 61.300 0.006 0.000 1.071 13 I CB 2.140 40.141 38.000 0.002 0.000 1.255 13 I HN 0.392 nan 8.210 nan 0.000 0.445 14 R N 4.672 125.173 120.500 0.001 0.000 2.437 14 R HA 0.763 5.104 4.340 0.001 0.000 0.310 14 R C -1.808 174.486 176.300 -0.011 0.000 0.955 14 R CA -0.710 55.387 56.100 -0.005 0.000 0.851 14 R CB 1.866 32.164 30.300 -0.002 0.000 1.161 14 R HN 0.923 nan 8.270 nan 0.000 0.446 15 I N 3.297 123.855 120.570 -0.021 0.000 2.627 15 I HA 0.292 4.463 4.170 0.001 0.000 0.288 15 I C 0.312 176.405 176.117 -0.040 0.000 1.202 15 I CA 0.141 61.422 61.300 -0.032 0.000 1.050 15 I CB 1.870 39.844 38.000 -0.043 0.000 1.264 15 I HN 0.916 nan 8.210 nan 0.000 0.429 16 G N 4.597 113.374 108.800 -0.037 0.000 2.225 16 G HA2 -0.166 3.795 3.960 0.001 0.000 0.267 16 G HA3 -0.166 3.795 3.960 0.001 0.000 0.267 16 G C 1.058 175.943 174.900 -0.026 0.000 1.024 16 G CA 0.549 45.627 45.100 -0.036 0.000 0.784 16 G HN 2.073 nan 8.290 nan 0.000 0.507 17 G N -2.073 106.715 108.800 -0.019 0.000 2.179 17 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 17 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 17 G C 0.210 175.101 174.900 -0.015 0.000 0.977 17 G CA 1.073 46.164 45.100 -0.014 0.000 0.641 17 G HN 1.152 nan 8.290 nan 0.000 0.533 18 Q N -0.303 119.484 119.800 -0.021 0.000 2.282 18 Q HA 0.666 5.007 4.340 0.001 0.000 0.260 18 Q C 0.245 176.235 176.000 -0.017 0.000 0.964 18 Q CA -0.713 55.078 55.803 -0.020 0.000 0.880 18 Q CB 1.736 30.457 28.738 -0.027 0.000 1.286 18 Q HN 0.357 nan 8.270 nan 0.000 0.445 19 L N 2.539 123.754 121.223 -0.013 0.000 2.326 19 L HA 0.458 4.799 4.340 0.001 0.000 0.278 19 L C -0.104 176.759 176.870 -0.012 0.000 1.092 19 L CA -0.088 54.746 54.840 -0.010 0.000 0.810 19 L CB 0.521 42.577 42.059 -0.006 0.000 1.153 19 L HN 0.444 nan 8.230 nan 0.000 0.439 20 K N 1.912 122.305 120.400 -0.011 0.000 2.512 20 K HA 0.377 4.698 4.320 0.001 0.000 0.263 20 K C -1.214 175.381 176.600 -0.008 0.000 0.966 20 K CA -0.867 55.413 56.287 -0.012 0.000 0.851 20 K CB 2.766 35.255 32.500 -0.019 0.000 1.395 20 K HN 0.444 nan 8.250 nan 0.000 0.440 21 E N 1.051 121.247 120.200 -0.007 0.000 2.227 21 E HA 0.521 4.872 4.350 0.001 0.000 0.282 21 E C -1.486 175.111 176.600 -0.006 0.000 1.015 21 E CA -0.500 55.897 56.400 -0.004 0.000 0.823 21 E CB 1.191 30.890 29.700 -0.003 0.000 1.081 21 E HN 0.600 nan 8.360 nan 0.000 0.396 22 A N 4.015 126.832 122.820 -0.004 0.000 2.498 22 A HA 0.505 4.826 4.320 0.001 0.000 0.298 22 A C -1.685 175.896 177.584 -0.005 0.000 1.075 22 A CA -0.797 51.236 52.037 -0.006 0.000 0.714 22 A CB 1.303 20.299 19.000 -0.006 0.000 1.299 22 A HN 0.582 nan 8.150 nan 0.000 0.407 23 L N 1.886 123.105 121.223 -0.007 0.000 2.265 23 L HA 0.504 4.845 4.340 0.001 0.000 0.288 23 L C -0.671 176.193 176.870 -0.011 0.000 1.058 23 L CA -0.184 54.650 54.840 -0.009 0.000 0.809 23 L CB 0.491 42.544 42.059 -0.011 0.000 1.179 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.606 126.821 121.223 -0.013 0.000 2.385 24 L HA 0.279 4.620 4.340 0.001 0.000 0.281 24 L C 0.026 176.884 176.870 -0.019 0.000 1.106 24 L CA -0.001 54.829 54.840 -0.016 0.000 0.856 24 L CB -0.040 42.007 42.059 -0.020 0.000 1.186 24 L HN 0.642 nan 8.230 nan 0.000 0.453 25 N N 1.748 120.437 118.700 -0.018 0.000 2.623 25 N HA 0.103 4.844 4.740 0.001 0.000 0.256 25 N C 0.793 176.292 175.510 -0.018 0.000 1.045 25 N CA -0.345 52.693 53.050 -0.019 0.000 0.863 25 N CB 1.408 39.884 38.487 -0.017 0.000 1.182 25 N HN 0.583 nan 8.380 nan 0.000 0.523 26 T N -1.078 113.464 114.554 -0.021 0.000 3.072 26 T HA 0.036 4.387 4.350 0.001 0.000 0.266 26 T C 1.500 176.190 174.700 -0.017 0.000 1.127 26 T CA 0.836 62.926 62.100 -0.017 0.000 1.107 26 T CB -0.053 68.804 68.868 -0.017 0.000 0.910 26 T HN 0.357 nan 8.240 nan 0.000 0.513 27 G N 0.476 109.263 108.800 -0.021 0.000 3.042 27 G HA2 0.526 4.487 3.960 0.001 0.000 0.212 27 G HA3 0.526 4.487 3.960 0.001 0.000 0.212 27 G C 0.360 175.248 174.900 -0.019 0.000 1.166 27 G CA 0.004 45.090 45.100 -0.022 0.000 0.767 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.373 123.185 122.820 -0.014 0.000 2.287 28 A HA 0.551 4.872 4.320 0.001 0.000 0.317 28 A C 0.595 178.177 177.584 -0.003 0.000 1.220 28 A CA -0.506 51.524 52.037 -0.010 0.000 0.835 28 A CB 1.037 20.032 19.000 -0.009 0.000 1.180 28 A HN 0.022 nan 8.150 nan 0.000 0.500 29 D N 0.926 121.326 120.400 -0.000 0.000 2.117 29 D HA -0.063 4.578 4.640 0.001 0.000 0.197 29 D C 0.021 176.329 176.300 0.013 0.000 0.987 29 D CA 1.627 55.632 54.000 0.007 0.000 0.829 29 D CB 0.203 41.010 40.800 0.011 0.000 0.961 29 D HN 0.628 nan 8.370 nan 0.000 0.460 30 D N -0.496 119.913 120.400 0.015 0.000 2.374 30 D HA 0.259 4.899 4.640 0.001 0.000 0.239 30 D C -0.345 175.966 176.300 0.018 0.000 0.991 30 D CA -0.311 53.702 54.000 0.023 0.000 0.960 30 D CB 1.608 42.427 40.800 0.032 0.000 1.284 30 D HN -0.248 nan 8.370 nan 0.000 0.512 31 T N 0.614 115.182 114.554 0.024 0.000 2.744 31 T HA 0.411 4.762 4.350 0.001 0.000 0.291 31 T C -0.147 174.567 174.700 0.024 0.000 0.957 31 T CA -0.445 61.666 62.100 0.019 0.000 1.002 31 T CB 0.787 69.667 68.868 0.020 0.000 0.919 31 T HN 0.030 nan 8.240 nan 0.000 0.468 32 V N 5.819 125.741 119.914 0.014 0.000 2.409 32 V HA 0.435 4.556 4.120 0.001 0.000 0.290 32 V C -0.258 175.836 176.094 0.002 0.000 1.017 32 V CA -0.837 61.471 62.300 0.014 0.000 0.841 32 V CB 1.295 33.125 31.823 0.011 0.000 1.003 32 V HN 0.738 nan 8.190 nan 0.000 0.426 33 L N 3.088 124.310 121.223 -0.003 0.000 2.344 33 L HA 0.575 4.916 4.340 0.001 0.000 0.272 33 L C 0.618 177.475 176.870 -0.022 0.000 1.035 33 L CA -0.797 54.032 54.840 -0.018 0.000 0.807 33 L CB 1.627 43.665 42.059 -0.036 0.000 1.237 33 L HN 0.588 nan 8.230 nan 0.000 0.442 34 E N 0.691 120.876 120.200 -0.025 0.000 2.458 34 E HA -0.063 4.288 4.350 0.001 0.000 0.264 34 E C -0.480 176.097 176.600 -0.038 0.000 1.097 34 E CA -0.102 56.282 56.400 -0.027 0.000 0.973 34 E CB 0.356 30.041 29.700 -0.025 0.000 0.963 34 E HN 0.341 nan 8.360 nan 0.000 0.451 35 E N 1.659 121.836 120.200 -0.038 0.000 2.585 35 E HA -0.019 4.331 4.350 0.001 0.000 0.252 35 E C -0.471 176.095 176.600 -0.057 0.000 0.981 35 E CA 0.919 57.289 56.400 -0.050 0.000 0.943 35 E CB 0.053 29.727 29.700 -0.044 0.000 0.923 35 E HN 0.364 nan 8.360 nan 0.000 0.486 36 M N 1.185 120.740 119.600 -0.076 0.000 2.643 36 M HA 0.426 4.907 4.480 0.001 0.000 0.276 36 M C -1.364 174.870 176.300 -0.109 0.000 1.200 36 M CA -0.862 54.387 55.300 -0.085 0.000 0.863 36 M CB 1.637 34.179 32.600 -0.096 0.000 1.711 36 M HN 0.111 nan 8.290 nan 0.000 0.492 37 N N 0.930 119.574 118.700 -0.092 0.000 2.524 37 N HA 0.793 5.534 4.740 0.001 0.000 0.283 37 N C -1.528 173.881 175.510 -0.168 0.000 1.142 37 N CA -0.569 52.429 53.050 -0.087 0.000 0.984 37 N CB 1.607 40.079 38.487 -0.025 0.000 1.155 37 N HN 0.456 nan 8.380 nan 0.000 0.467 38 L N 1.627 122.705 121.223 -0.242 0.000 2.434 38 L HA 0.450 4.791 4.340 0.001 0.000 0.260 38 L C -2.386 174.426 176.870 -0.098 0.000 0.983 38 L CA -2.033 52.586 54.840 -0.368 0.000 0.820 38 L CB 2.373 43.858 42.059 -0.958 0.000 1.361 38 L HN 0.325 nan 8.230 nan 0.000 0.410 39 P HA 0.061 nan 4.420 nan 0.000 0.253 39 P C 0.112 177.544 177.300 0.219 0.000 1.170 39 P CA 0.740 63.890 63.100 0.083 0.000 0.806 39 P CB -0.077 31.649 31.700 0.043 0.000 0.775 40 G N 1.909 110.869 108.800 0.266 0.000 3.051 40 G HA2 0.193 4.153 3.960 0.001 0.000 0.686 40 G HA3 0.193 4.153 3.960 0.001 0.000 0.686 40 G C -0.048 175.018 174.900 0.277 0.000 1.461 40 G CA -0.038 45.204 45.100 0.237 0.000 1.129 40 G HN 0.884 nan 8.290 nan 0.000 0.601 41 K N 0.812 121.302 120.400 0.149 0.000 6.098 41 K HA 0.120 4.441 4.320 0.001 0.000 0.538 41 K C 0.431 177.049 176.600 0.029 0.000 1.338 41 K CA 2.476 58.781 56.287 0.030 0.000 1.473 41 K CB -1.903 30.621 32.500 0.040 0.000 1.815 41 K HN 2.254 nan 8.250 nan 0.000 0.359 42 W N -1.239 119.899 121.300 -0.271 0.000 2.962 42 W HA 0.857 5.517 4.660 0.001 0.000 0.341 42 W C -0.052 176.305 176.519 -0.271 0.000 1.155 42 W CA -0.568 56.474 57.345 -0.506 0.000 1.165 42 W CB 0.943 29.731 29.460 -1.120 0.000 1.435 42 W HN 1.240 nan 8.180 nan 0.000 0.546 43 K N 1.801 122.190 120.400 -0.018 0.000 2.318 43 K HA 0.695 5.016 4.320 0.001 0.000 0.249 43 K C -3.080 173.647 176.600 0.211 0.000 0.942 43 K CA -1.751 54.487 56.287 -0.083 0.000 0.808 43 K CB 0.951 33.409 32.500 -0.070 0.000 1.189 43 K HN 0.326 nan 8.250 nan 0.000 0.428 44 P HA 0.392 nan 4.420 nan 0.000 0.268 44 P C -0.464 176.909 177.300 0.121 0.000 1.205 44 P CA -0.015 63.230 63.100 0.242 0.000 0.771 44 P CB 0.899 32.694 31.700 0.157 0.000 0.858 45 K N 2.021 122.490 120.400 0.115 0.000 2.512 45 K HA 0.775 5.096 4.320 0.001 0.000 0.263 45 K C -1.019 175.633 176.600 0.087 0.000 0.966 45 K CA -0.676 55.660 56.287 0.081 0.000 0.851 45 K CB 1.433 33.984 32.500 0.084 0.000 1.395 45 K HN 0.363 nan 8.250 nan 0.000 0.440 46 M N 2.548 122.202 119.600 0.089 0.000 2.311 46 M HA 0.602 5.083 4.480 0.001 0.000 0.325 46 M C -0.275 176.197 176.300 0.286 0.000 1.061 46 M CA -1.137 54.261 55.300 0.163 0.000 0.957 46 M CB 0.781 33.420 32.600 0.066 0.000 1.646 46 M HN 0.796 nan 8.290 nan 0.000 0.434 47 I N -0.707 120.038 120.570 0.291 0.000 2.530 47 I HA 0.795 4.965 4.170 0.001 0.000 0.297 47 I C 0.555 176.688 176.117 0.027 0.000 1.011 47 I CA -1.034 60.390 61.300 0.208 0.000 1.107 47 I CB 1.885 39.937 38.000 0.086 0.000 1.285 47 I HN 0.706 nan 8.210 nan 0.000 0.436 48 G N 3.311 111.960 108.800 -0.252 0.000 2.313 48 G HA2 0.467 4.427 3.960 0.001 0.000 0.250 48 G HA3 0.467 4.427 3.960 0.001 0.000 0.250 48 G C 0.032 174.708 174.900 -0.374 0.000 1.281 48 G CA 0.161 44.807 45.100 -0.757 0.000 0.917 48 G HN 1.104 nan 8.290 nan 0.000 0.501 49 G N 0.732 109.312 108.800 -0.367 0.000 3.042 49 G HA2 0.509 4.470 3.960 0.001 0.000 0.278 49 G HA3 0.509 4.470 3.960 0.001 0.000 0.278 49 G C -0.399 174.408 174.900 -0.156 0.000 1.371 49 G CA -1.046 43.945 45.100 -0.182 0.000 1.009 49 G HN 0.515 nan 8.290 nan 0.000 0.523 50 I N 1.490 122.004 120.570 -0.094 0.000 2.587 50 I HA 0.260 4.430 4.170 0.001 0.000 0.284 50 I C 1.625 177.708 176.117 -0.056 0.000 1.134 50 I CA 1.612 62.871 61.300 -0.069 0.000 1.410 50 I CB 0.063 38.035 38.000 -0.047 0.000 1.392 50 I HN 1.161 nan 8.210 nan 0.000 0.545 51 G N 4.405 113.174 108.800 -0.051 0.000 2.184 51 G HA2 -0.080 3.881 3.960 0.001 0.000 0.264 51 G HA3 -0.080 3.881 3.960 0.001 0.000 0.264 51 G C 0.556 175.445 174.900 -0.019 0.000 0.975 51 G CA 0.379 45.463 45.100 -0.027 0.000 0.642 51 G HN 1.525 nan 8.290 nan 0.000 0.536 52 G N -1.940 106.825 108.800 -0.057 0.000 2.346 52 G HA2 0.452 4.413 3.960 0.001 0.000 0.294 52 G HA3 0.452 4.413 3.960 0.001 0.000 0.294 52 G C -0.610 174.239 174.900 -0.085 0.000 1.294 52 G CA -0.342 44.743 45.100 -0.026 0.000 0.962 52 G HN 0.886 nan 8.290 nan 0.000 0.508 53 F N 0.871 120.824 119.950 0.005 0.000 2.412 53 F HA 0.598 5.125 4.527 0.000 0.000 0.348 53 F C 1.388 177.192 175.800 0.007 0.000 1.102 53 F CA 0.032 58.036 58.000 0.007 0.000 1.196 53 F CB 1.139 40.144 39.000 0.009 0.000 1.144 53 F HN 0.547 nan 8.300 nan 0.000 0.541 54 I N 0.076 120.737 120.570 0.151 0.000 2.607 54 I HA 0.528 4.699 4.170 0.001 0.000 0.305 54 I C -0.901 175.285 176.117 0.116 0.000 0.995 54 I CA -1.052 60.307 61.300 0.100 0.000 1.148 54 I CB 1.587 39.614 38.000 0.044 0.000 1.323 54 I HN 0.417 nan 8.210 nan 0.000 0.461 55 K N 4.671 125.119 120.400 0.080 0.000 2.234 55 K HA 0.564 4.884 4.320 0.001 0.000 0.282 55 K C -0.538 176.090 176.600 0.046 0.000 1.039 55 K CA -0.569 55.760 56.287 0.069 0.000 0.928 55 K CB 1.700 34.232 32.500 0.054 0.000 1.039 55 K HN 0.613 nan 8.250 nan 0.000 0.470 56 V N -0.121 119.825 119.914 0.053 0.000 3.141 56 V HA 0.584 4.705 4.120 0.001 0.000 0.312 56 V C -0.867 175.242 176.094 0.024 0.000 1.157 56 V CA -1.347 60.969 62.300 0.028 0.000 1.041 56 V CB 1.962 33.813 31.823 0.047 0.000 1.071 56 V HN 0.667 nan 8.190 nan 0.000 0.441 57 R N 1.485 121.961 120.500 -0.041 0.000 2.338 57 R HA 0.505 4.846 4.340 0.001 0.000 0.317 57 R C -0.790 175.525 176.300 0.024 0.000 0.968 57 R CA -0.459 55.592 56.100 -0.082 0.000 0.849 57 R CB 1.892 31.834 30.300 -0.595 0.000 1.128 57 R HN 0.897 nan 8.270 nan 0.000 0.448 58 Q N 3.479 123.324 119.800 0.074 0.000 2.340 58 Q HA 0.211 4.552 4.340 0.001 0.000 0.259 58 Q C -1.431 174.574 176.000 0.009 0.000 0.964 58 Q CA -0.540 55.315 55.803 0.087 0.000 0.900 58 Q CB 0.741 29.532 28.738 0.087 0.000 1.228 58 Q HN 0.504 nan 8.270 nan 0.000 0.449 59 Y N 2.498 122.879 120.300 0.135 0.000 2.328 59 Y HA 0.289 4.840 4.550 0.001 0.000 0.337 59 Y C 0.015 175.965 175.900 0.083 0.000 1.008 59 Y CA -0.670 57.508 58.100 0.129 0.000 1.129 59 Y CB 1.186 39.705 38.460 0.098 0.000 1.185 59 Y HN 0.565 nan 8.280 nan 0.000 0.476 60 D N 1.772 122.287 120.400 0.193 0.000 2.332 60 D HA 0.130 4.771 4.640 0.001 0.000 0.252 60 D C -0.230 176.139 176.300 0.117 0.000 1.050 60 D CA -0.478 53.597 54.000 0.125 0.000 0.970 60 D CB 1.121 41.968 40.800 0.078 0.000 1.141 60 D HN 0.564 nan 8.370 nan 0.000 0.485 61 Q N -0.033 119.816 119.800 0.082 0.000 2.423 61 Q HA -0.177 4.164 4.340 0.001 0.000 0.332 61 Q C -0.814 175.226 176.000 0.067 0.000 1.355 61 Q CA 0.317 56.158 55.803 0.064 0.000 0.947 61 Q CB -0.580 28.190 28.738 0.053 0.000 1.189 61 Q HN 0.312 nan 8.270 nan 0.000 0.418 62 I N 1.447 122.057 120.570 0.067 0.000 2.336 62 I HA 0.312 4.483 4.170 0.001 0.000 0.292 62 I C -2.040 174.093 176.117 0.026 0.000 0.991 62 I CA -2.481 58.846 61.300 0.045 0.000 1.227 62 I CB 0.910 38.930 38.000 0.034 0.000 1.366 62 I HN -0.003 nan 8.210 nan 0.000 0.466 63 P HA 0.201 nan 4.420 nan 0.000 0.276 63 P C -0.717 176.586 177.300 0.005 0.000 1.243 63 P CA -0.056 63.052 63.100 0.013 0.000 0.768 63 P CB 0.760 32.466 31.700 0.010 0.000 0.856 64 V N 3.386 123.306 119.914 0.011 0.000 2.577 64 V HA 0.302 4.422 4.120 0.001 0.000 0.303 64 V C 0.012 176.117 176.094 0.019 0.000 1.042 64 V CA -0.634 61.671 62.300 0.008 0.000 0.872 64 V CB 1.957 33.785 31.823 0.008 0.000 0.998 64 V HN 0.466 nan 8.190 nan 0.000 0.423 65 E N 4.502 124.712 120.200 0.017 0.000 2.134 65 E HA 0.601 4.951 4.350 0.001 0.000 0.278 65 E C -1.326 175.296 176.600 0.038 0.000 0.959 65 E CA -0.540 55.878 56.400 0.029 0.000 0.783 65 E CB 1.222 30.933 29.700 0.018 0.000 1.095 65 E HN 0.652 nan 8.360 nan 0.000 0.399 66 I N 4.635 125.243 120.570 0.064 0.000 2.420 66 I HA 0.165 4.336 4.170 0.001 0.000 0.282 66 I C -0.115 176.065 176.117 0.106 0.000 1.019 66 I CA -0.730 60.607 61.300 0.060 0.000 1.130 66 I CB 1.197 39.221 38.000 0.040 0.000 1.262 66 I HN 0.735 nan 8.210 nan 0.000 0.454 67 C N 5.002 124.353 119.300 0.085 0.000 4.268 67 C HA -0.165 4.296 4.460 0.001 0.000 0.299 67 C C 1.603 176.694 174.990 0.168 0.000 1.429 67 C CA 0.621 59.708 59.018 0.116 0.000 2.018 67 C CB -2.558 25.252 27.740 0.116 0.000 1.277 67 C HN 1.320 nan 8.230 nan 0.000 0.767 68 G N -0.776 108.078 108.800 0.090 0.000 2.143 68 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 68 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 68 G C -0.145 174.711 174.900 -0.074 0.000 0.991 68 G CA 0.591 45.695 45.100 0.008 0.000 0.689 68 G HN 0.903 nan 8.290 nan 0.000 0.522 69 H N 0.583 119.654 119.070 0.003 0.000 2.476 69 H HA 0.593 5.150 4.556 0.001 0.000 0.328 69 H C 0.635 175.965 175.328 0.003 0.000 1.073 69 H CA 0.148 56.198 56.048 0.003 0.000 1.229 69 H CB 1.418 31.182 29.762 0.004 0.000 1.432 69 H HN 0.533 nan 8.280 nan 0.000 0.477 70 K N 1.839 122.284 120.400 0.075 0.000 2.297 70 K HA 0.636 4.957 4.320 0.001 0.000 0.286 70 K C -0.355 176.278 176.600 0.056 0.000 1.053 70 K CA -0.207 56.108 56.287 0.047 0.000 0.940 70 K CB 0.781 33.292 32.500 0.019 0.000 1.019 70 K HN 0.744 nan 8.250 nan 0.000 0.475 71 A N 1.789 124.635 122.820 0.043 0.000 2.454 71 A HA 0.892 5.213 4.320 0.001 0.000 0.302 71 A C -0.862 176.740 177.584 0.029 0.000 1.079 71 A CA -0.732 51.327 52.037 0.036 0.000 0.731 71 A CB 0.988 20.009 19.000 0.035 0.000 1.299 71 A HN 0.754 nan 8.150 nan 0.000 0.413 72 I N 1.347 121.934 120.570 0.028 0.000 2.468 72 I HA 0.667 4.838 4.170 0.001 0.000 0.285 72 I C 0.420 176.557 176.117 0.033 0.000 1.039 72 I CA -0.255 61.063 61.300 0.029 0.000 1.074 72 I CB 1.894 39.910 38.000 0.027 0.000 1.228 72 I HN 0.947 nan 8.210 nan 0.000 0.436 73 G N 3.365 112.188 108.800 0.038 0.000 2.500 73 G HA2 0.324 4.284 3.960 0.001 0.000 0.299 73 G HA3 0.324 4.284 3.960 0.001 0.000 0.299 73 G C -1.278 173.657 174.900 0.059 0.000 1.242 73 G CA -0.423 44.703 45.100 0.044 0.000 0.859 73 G HN 0.294 nan 8.290 nan 0.000 0.481 74 T N 0.647 115.239 114.554 0.062 0.000 2.794 74 T HA 0.512 4.862 4.350 0.001 0.000 0.296 74 T C -0.283 174.468 174.700 0.086 0.000 0.949 74 T CA 0.048 62.198 62.100 0.084 0.000 1.101 74 T CB 1.180 70.093 68.868 0.074 0.000 0.905 74 T HN 0.499 nan 8.240 nan 0.000 0.516 75 V N 5.771 125.757 119.914 0.121 0.000 2.444 75 V HA 0.410 4.531 4.120 0.001 0.000 0.294 75 V C -0.054 176.142 176.094 0.169 0.000 1.022 75 V CA -0.880 61.481 62.300 0.103 0.000 0.850 75 V CB 1.404 33.255 31.823 0.048 0.000 0.992 75 V HN 0.725 nan 8.190 nan 0.000 0.426 76 L N 5.136 126.429 121.223 0.117 0.000 2.334 76 L HA 0.669 5.009 4.340 0.001 0.000 0.277 76 L C -0.506 176.422 176.870 0.096 0.000 1.075 76 L CA -0.718 54.196 54.840 0.123 0.000 0.804 76 L CB 1.627 43.734 42.059 0.080 0.000 1.174 76 L HN 0.318 nan 8.230 nan 0.000 0.438 77 V N 1.824 121.802 119.914 0.107 0.000 2.444 77 V HA 0.914 5.034 4.120 0.001 0.000 0.294 77 V C 0.332 176.426 176.094 0.001 0.000 1.022 77 V CA -0.170 62.155 62.300 0.043 0.000 0.850 77 V CB 1.286 33.145 31.823 0.059 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.426 78 G N 5.327 114.121 108.800 -0.010 0.000 2.427 78 G HA2 0.474 4.434 3.960 0.001 0.000 0.306 78 G HA3 0.474 4.434 3.960 0.001 0.000 0.306 78 G C -3.285 171.607 174.900 -0.014 0.000 1.280 78 G CA -0.623 44.468 45.100 -0.016 0.000 0.837 78 G HN 0.394 nan 8.290 nan 0.000 0.482 79 P HA 0.260 nan 4.420 nan 0.000 0.263 79 P C -0.380 176.916 177.300 -0.007 0.000 1.601 79 P CA 0.466 63.561 63.100 -0.009 0.000 1.161 79 P CB 0.516 32.213 31.700 -0.005 0.000 1.730 80 T N 3.589 118.137 114.554 -0.010 0.000 2.829 80 T HA 0.419 4.769 4.350 0.001 0.000 0.280 80 T C -1.261 173.433 174.700 -0.011 0.000 0.999 80 T CA -2.361 59.733 62.100 -0.010 0.000 0.983 80 T CB 0.989 69.852 68.868 -0.009 0.000 0.968 80 T HN 0.032 nan 8.240 nan 0.000 0.446 81 P HA -0.003 nan 4.420 nan 0.000 0.217 81 P C 0.326 177.620 177.300 -0.011 0.000 1.151 81 P CA 0.786 63.880 63.100 -0.011 0.000 0.849 81 P CB 0.214 31.907 31.700 -0.012 0.000 0.787 82 V N -1.063 118.844 119.914 -0.011 0.000 3.120 82 V HA 0.292 4.412 4.120 0.001 0.000 0.303 82 V C -1.368 174.720 176.094 -0.011 0.000 1.238 82 V CA -1.138 61.156 62.300 -0.011 0.000 1.008 82 V CB 2.199 34.017 31.823 -0.010 0.000 1.064 82 V HN -0.165 nan 8.190 nan 0.000 0.434 83 N N 3.915 122.607 118.700 -0.012 0.000 2.454 83 N HA 0.336 5.077 4.740 0.001 0.000 0.260 83 N C -0.724 174.780 175.510 -0.010 0.000 1.218 83 N CA 0.599 53.641 53.050 -0.012 0.000 0.904 83 N CB 0.636 39.114 38.487 -0.014 0.000 1.065 83 N HN 0.567 nan 8.380 nan 0.000 0.462 84 I N 3.240 123.805 120.570 -0.008 0.000 2.447 84 I HA 0.261 4.431 4.170 0.001 0.000 0.287 84 I C -0.332 175.782 176.117 -0.004 0.000 1.023 84 I CA -0.673 60.622 61.300 -0.007 0.000 1.083 84 I CB 1.708 39.704 38.000 -0.008 0.000 1.245 84 I HN 0.182 nan 8.210 nan 0.000 0.434 85 I N 5.675 126.242 120.570 -0.005 0.000 2.304 85 I HA 0.362 4.533 4.170 0.001 0.000 0.291 85 I C 0.863 176.979 176.117 -0.003 0.000 1.018 85 I CA 0.063 61.362 61.300 -0.003 0.000 1.260 85 I CB 0.578 38.576 38.000 -0.004 0.000 1.390 85 I HN 0.598 nan 8.210 nan 0.000 0.475 86 G N 5.771 114.572 108.800 0.002 0.000 2.557 86 G HA2 0.381 4.342 3.960 0.001 0.000 0.302 86 G HA3 0.381 4.342 3.960 0.001 0.000 0.302 86 G C 0.874 175.775 174.900 0.002 0.000 1.311 86 G CA -0.544 44.557 45.100 0.001 0.000 1.030 86 G HN 0.575 nan 8.290 nan 0.000 0.509 87 R N 0.124 120.625 120.500 0.002 0.000 2.159 87 R HA -0.139 4.202 4.340 0.001 0.000 0.237 87 R C 2.385 178.689 176.300 0.007 0.000 1.131 87 R CA 1.403 57.504 56.100 0.002 0.000 0.982 87 R CB -0.166 30.136 30.300 0.003 0.000 0.868 87 R HN 0.703 nan 8.270 nan 0.000 0.453 88 N N 1.298 120.005 118.700 0.012 0.000 2.149 88 N HA -0.199 4.542 4.740 0.001 0.000 0.188 88 N C 1.533 177.053 175.510 0.017 0.000 1.019 88 N CA 1.536 54.596 53.050 0.017 0.000 0.857 88 N CB -0.282 38.219 38.487 0.023 0.000 0.997 88 N HN 0.302 nan 8.380 nan 0.000 0.426 89 L N -0.267 120.964 121.223 0.014 0.000 2.357 89 L HA 0.213 4.554 4.340 0.001 0.000 0.211 89 L C 2.472 179.346 176.870 0.006 0.000 1.075 89 L CA 0.029 54.878 54.840 0.014 0.000 0.830 89 L CB -0.167 41.901 42.059 0.015 0.000 0.996 89 L HN 0.010 nan 8.230 nan 0.000 0.467 90 L N 0.295 121.517 121.223 -0.001 0.000 2.083 90 L HA -0.196 4.145 4.340 0.001 0.000 0.209 90 L C 2.847 179.710 176.870 -0.011 0.000 1.083 90 L CA 2.018 56.851 54.840 -0.012 0.000 0.752 90 L CB -0.982 41.069 42.059 -0.013 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.295 111.258 114.554 -0.002 0.000 2.788 91 T HA -0.256 4.095 4.350 0.001 0.000 0.268 91 T C 1.769 176.473 174.700 0.005 0.000 1.044 91 T CA 1.150 63.251 62.100 0.001 0.000 1.139 91 T CB -0.319 68.552 68.868 0.006 0.000 0.867 91 T HN 0.376 nan 8.240 nan 0.000 0.454 92 Q N 0.912 120.718 119.800 0.011 0.000 2.167 92 Q HA 0.081 4.422 4.340 0.001 0.000 0.202 92 Q C 2.341 178.359 176.000 0.029 0.000 0.970 92 Q CA 1.390 57.206 55.803 0.021 0.000 0.855 92 Q CB -0.422 28.331 28.738 0.026 0.000 0.911 92 Q HN 0.866 nan 8.270 nan 0.000 0.438 93 I N -4.041 116.539 120.570 0.016 0.000 3.812 93 I HA 0.338 4.509 4.170 0.001 0.000 0.320 93 I C 0.844 176.941 176.117 -0.033 0.000 1.276 93 I CA 0.518 61.826 61.300 0.013 0.000 1.164 93 I CB -0.068 37.918 38.000 -0.024 0.000 1.009 93 I HN 0.134 nan 8.210 nan 0.000 0.431 94 G N 1.314 110.104 108.800 -0.017 0.000 2.160 94 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 94 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 94 G C 0.211 175.084 174.900 -0.045 0.000 1.022 94 G CA 0.056 45.143 45.100 -0.021 0.000 0.741 94 G HN 0.585 nan 8.290 nan 0.000 0.508 95 C N 2.128 121.397 119.300 -0.052 0.000 2.585 95 C HA 0.776 5.237 4.460 0.001 0.000 0.406 95 C C 1.225 176.198 174.990 -0.028 0.000 1.312 95 C CA 0.747 59.733 59.018 -0.053 0.000 1.924 95 C CB -0.517 27.190 27.740 -0.056 0.000 2.578 95 C HN 1.022 nan 8.230 nan 0.000 0.580 96 T N 4.534 119.074 114.554 -0.022 0.000 2.916 96 T HA 0.628 4.979 4.350 0.001 0.000 0.292 96 T C -0.790 173.913 174.700 0.005 0.000 1.064 96 T CA -0.813 61.282 62.100 -0.007 0.000 1.011 96 T CB 1.058 69.920 68.868 -0.009 0.000 1.152 96 T HN 0.588 nan 8.240 nan 0.000 0.510 97 L N 2.072 123.310 121.223 0.026 0.000 2.307 97 L HA 0.550 4.891 4.340 0.001 0.000 0.282 97 L C 0.073 176.996 176.870 0.088 0.000 1.051 97 L CA -0.775 54.102 54.840 0.061 0.000 0.804 97 L CB 1.002 43.112 42.059 0.085 0.000 1.197 97 L HN 0.695 nan 8.230 nan 0.000 0.431 98 N N 3.753 122.522 118.700 0.116 0.000 2.260 98 N HA 0.655 5.396 4.740 0.001 0.000 0.293 98 N C -1.269 174.372 175.510 0.217 0.000 1.058 98 N CA -0.339 52.758 53.050 0.078 0.000 0.824 98 N CB 2.887 41.384 38.487 0.016 0.000 1.551 98 N HN 0.390 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574