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 1hpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.272 121.082 119.800 0.017 0.000 2.330 2 Q HA 0.702 5.041 4.340 -0.002 0.000 0.269 2 Q C -1.391 174.618 176.000 0.015 0.000 1.022 2 Q CA -0.621 55.189 55.803 0.012 0.000 0.796 2 Q CB 1.210 29.957 28.738 0.016 0.000 1.271 2 Q HN 0.426 nan 8.270 nan 0.000 0.450 3 I N 3.716 124.289 120.570 0.004 0.000 2.362 3 I HA 0.298 4.467 4.170 -0.002 0.000 0.289 3 I C 0.379 176.489 176.117 -0.012 0.000 0.994 3 I CA -0.649 60.654 61.300 0.006 0.000 1.158 3 I CB 1.889 39.888 38.000 -0.002 0.000 1.315 3 I HN 0.682 nan 8.210 nan 0.000 0.451 4 T N 3.576 118.131 114.554 0.001 0.000 2.816 4 T HA 0.488 4.837 4.350 -0.002 0.000 0.282 4 T C 0.455 175.097 174.700 -0.097 0.000 0.993 4 T CA -0.643 61.413 62.100 -0.072 0.000 0.994 4 T CB 1.313 70.176 68.868 -0.008 0.000 1.025 4 T HN 0.463 nan 8.240 nan 0.000 0.529 5 L N -0.296 120.775 121.223 -0.253 0.000 2.965 5 L HA 0.321 4.660 4.340 -0.002 0.000 0.254 5 L C 1.162 177.964 176.870 -0.115 0.000 1.220 5 L CA -0.563 54.177 54.840 -0.166 0.000 1.023 5 L CB -0.261 41.688 42.059 -0.183 0.000 1.355 5 L HN 0.770 nan 8.230 nan 0.000 0.545 6 W N 0.637 121.930 121.300 -0.011 0.000 2.363 6 W HA -0.120 4.538 4.660 -0.005 0.000 0.296 6 W C 1.350 177.862 176.519 -0.012 0.000 1.212 6 W CA 0.224 57.562 57.345 -0.011 0.000 1.260 6 W CB 0.017 29.472 29.460 -0.008 0.000 1.131 6 W HN 0.195 nan 8.180 nan 0.000 0.530 7 Q N -0.730 119.213 119.800 0.238 0.000 2.252 7 Q HA 0.364 4.703 4.340 -0.002 0.000 0.256 7 Q C -0.133 175.907 176.000 0.065 0.000 1.020 7 Q CA -0.796 55.082 55.803 0.124 0.000 0.913 7 Q CB 0.905 29.707 28.738 0.106 0.000 1.286 7 Q HN -0.121 nan 8.270 nan 0.000 0.480 8 R N 1.909 122.434 120.500 0.041 0.000 2.537 8 R HA 0.144 4.483 4.340 -0.002 0.000 0.280 8 R C -1.938 174.372 176.300 0.016 0.000 1.058 8 R CA -1.197 54.913 56.100 0.018 0.000 1.057 8 R CB 0.034 30.341 30.300 0.011 0.000 0.973 8 R HN 0.377 nan 8.270 nan 0.000 0.438 9 P HA 0.077 nan 4.420 nan 0.000 0.231 9 P C -0.842 176.458 177.300 -0.000 0.000 1.811 9 P CA 0.098 63.199 63.100 0.002 0.000 1.051 9 P CB 0.119 31.813 31.700 -0.010 0.000 1.951 10 L N 2.948 124.174 121.223 0.005 0.000 2.292 10 L HA 0.444 4.783 4.340 -0.002 0.000 0.284 10 L C 0.964 177.837 176.870 0.004 0.000 1.065 10 L CA -0.704 54.138 54.840 0.003 0.000 0.806 10 L CB 1.497 43.558 42.059 0.004 0.000 1.175 10 L HN 0.121 nan 8.230 nan 0.000 0.431 11 V N -0.723 119.192 119.914 0.001 0.000 3.164 11 V HA 0.672 4.791 4.120 -0.002 0.000 0.313 11 V C -0.108 175.988 176.094 0.004 0.000 1.188 11 V CA -0.680 61.622 62.300 0.004 0.000 1.058 11 V CB 1.941 33.764 31.823 0.000 0.000 1.110 11 V HN 0.617 nan 8.190 nan 0.000 0.453 12 T N 3.127 117.685 114.554 0.008 0.000 2.837 12 T HA 0.723 5.072 4.350 -0.002 0.000 0.285 12 T C -0.065 174.640 174.700 0.008 0.000 0.984 12 T CA -0.029 62.075 62.100 0.007 0.000 1.049 12 T CB 0.859 69.732 68.868 0.009 0.000 0.947 12 T HN 0.937 nan 8.240 nan 0.000 0.472 13 I N -0.576 119.996 120.570 0.004 0.000 2.910 13 I HA 0.783 4.952 4.170 -0.002 0.000 0.310 13 I C -0.836 175.282 176.117 0.002 0.000 1.043 13 I CA -1.301 60.001 61.300 0.004 0.000 1.053 13 I CB 2.022 40.021 38.000 -0.002 0.000 1.242 13 I HN 0.299 nan 8.210 nan 0.000 0.452 14 K N 4.430 124.832 120.400 0.003 0.000 2.376 14 K HA 0.664 4.983 4.320 -0.002 0.000 0.257 14 K C -1.396 175.199 176.600 -0.007 0.000 0.939 14 K CA -0.550 55.736 56.287 -0.002 0.000 0.809 14 K CB 2.619 35.120 32.500 0.002 0.000 1.121 14 K HN 0.679 nan 8.250 nan 0.000 0.425 15 I N 0.719 121.279 120.570 -0.017 0.000 2.534 15 I HA 0.369 4.538 4.170 -0.002 0.000 0.288 15 I C 0.277 176.375 176.117 -0.031 0.000 1.077 15 I CA 0.009 61.293 61.300 -0.026 0.000 1.051 15 I CB 1.592 39.569 38.000 -0.038 0.000 1.234 15 I HN 0.804 nan 8.210 nan 0.000 0.425 16 G N 4.850 113.632 108.800 -0.029 0.000 2.356 16 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.296 16 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.296 16 G C 1.007 175.896 174.900 -0.018 0.000 1.022 16 G CA 0.501 45.585 45.100 -0.026 0.000 0.961 16 G HN 2.095 nan 8.290 nan 0.000 0.510 17 G N -1.401 107.391 108.800 -0.013 0.000 2.203 17 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.263 17 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.263 17 G C 0.334 175.229 174.900 -0.010 0.000 1.012 17 G CA 1.645 46.740 45.100 -0.009 0.000 0.749 17 G HN 2.059 nan 8.290 nan 0.000 0.512 18 Q N -0.795 118.997 119.800 -0.013 0.000 2.377 18 Q HA 0.793 5.131 4.340 -0.002 0.000 0.271 18 Q C -0.889 175.104 176.000 -0.012 0.000 1.077 18 Q CA -1.301 54.494 55.803 -0.013 0.000 0.820 18 Q CB 1.815 30.543 28.738 -0.017 0.000 1.347 18 Q HN 0.130 nan 8.270 nan 0.000 0.444 19 L N 1.907 123.125 121.223 -0.009 0.000 2.325 19 L HA 0.561 4.900 4.340 -0.002 0.000 0.279 19 L C -0.113 176.751 176.870 -0.009 0.000 1.054 19 L CA 0.088 54.924 54.840 -0.006 0.000 0.804 19 L CB 1.333 43.390 42.059 -0.003 0.000 1.200 19 L HN 0.705 nan 8.230 nan 0.000 0.436 20 K N 0.639 121.034 120.400 -0.008 0.000 2.509 20 K HA 0.488 4.807 4.320 -0.002 0.000 0.266 20 K C -1.165 175.431 176.600 -0.006 0.000 0.987 20 K CA -0.918 55.363 56.287 -0.010 0.000 0.868 20 K CB 2.633 35.124 32.500 -0.015 0.000 1.421 20 K HN 0.684 nan 8.250 nan 0.000 0.444 21 E N 0.520 120.716 120.200 -0.007 0.000 2.248 21 E HA 0.735 5.084 4.350 -0.002 0.000 0.272 21 E C -1.207 175.389 176.600 -0.007 0.000 1.008 21 E CA -1.075 55.322 56.400 -0.005 0.000 0.856 21 E CB 1.794 31.493 29.700 -0.003 0.000 1.120 21 E HN 0.519 nan 8.360 nan 0.000 0.397 22 A N 2.287 125.103 122.820 -0.006 0.000 2.574 22 A HA 0.489 4.808 4.320 -0.002 0.000 0.297 22 A C -1.705 175.874 177.584 -0.009 0.000 1.062 22 A CA -0.871 51.161 52.037 -0.009 0.000 0.686 22 A CB 1.464 20.458 19.000 -0.010 0.000 1.285 22 A HN 0.566 nan 8.150 nan 0.000 0.403 23 L N 1.581 122.798 121.223 -0.011 0.000 2.312 23 L HA 0.634 4.973 4.340 -0.002 0.000 0.281 23 L C -0.795 176.066 176.870 -0.014 0.000 1.070 23 L CA -0.271 54.562 54.840 -0.011 0.000 0.805 23 L CB 0.890 42.941 42.059 -0.013 0.000 1.174 23 L HN 0.591 nan 8.230 nan 0.000 0.434 24 L N 4.680 125.893 121.223 -0.016 0.000 2.278 24 L HA 0.368 4.706 4.340 -0.002 0.000 0.287 24 L C -0.651 176.207 176.870 -0.021 0.000 1.072 24 L CA -0.233 54.595 54.840 -0.020 0.000 0.819 24 L CB 0.794 42.839 42.059 -0.023 0.000 1.176 24 L HN 0.564 nan 8.230 nan 0.000 0.435 25 D N 1.737 122.124 120.400 -0.021 0.000 2.440 25 D HA 0.112 4.751 4.640 -0.002 0.000 0.252 25 D C 1.039 177.327 176.300 -0.020 0.000 1.180 25 D CA -0.415 53.572 54.000 -0.022 0.000 0.894 25 D CB 1.577 42.365 40.800 -0.021 0.000 1.111 25 D HN 0.578 nan 8.370 nan 0.000 0.544 26 T N -0.134 114.408 114.554 -0.021 0.000 3.163 26 T HA 0.084 4.433 4.350 -0.002 0.000 0.260 26 T C 1.583 176.274 174.700 -0.016 0.000 1.156 26 T CA 0.576 62.666 62.100 -0.016 0.000 1.072 26 T CB 0.149 69.009 68.868 -0.013 0.000 0.937 26 T HN 0.298 nan 8.240 nan 0.000 0.528 27 G N 0.514 109.301 108.800 -0.021 0.000 2.838 27 G HA2 0.513 4.472 3.960 -0.002 0.000 0.210 27 G HA3 0.513 4.472 3.960 -0.002 0.000 0.210 27 G C 0.490 175.376 174.900 -0.023 0.000 1.153 27 G CA 0.042 45.128 45.100 -0.023 0.000 0.778 27 G HN 0.788 nan 8.290 nan 0.000 0.539 28 A N 0.522 123.329 122.820 -0.021 0.000 2.292 28 A HA 0.541 4.860 4.320 -0.002 0.000 0.319 28 A C 0.553 178.129 177.584 -0.013 0.000 1.206 28 A CA -0.472 51.552 52.037 -0.021 0.000 0.835 28 A CB 0.854 19.842 19.000 -0.021 0.000 1.164 28 A HN 0.047 nan 8.150 nan 0.000 0.505 29 D N 0.795 121.188 120.400 -0.010 0.000 2.234 29 D HA -0.001 4.638 4.640 -0.002 0.000 0.205 29 D C -0.093 176.209 176.300 0.004 0.000 0.962 29 D CA 1.256 55.255 54.000 -0.001 0.000 0.855 29 D CB 0.324 41.126 40.800 0.003 0.000 0.951 29 D HN 0.586 nan 8.370 nan 0.000 0.500 30 D N -0.312 120.089 120.400 0.002 0.000 2.414 30 D HA 0.268 4.907 4.640 -0.002 0.000 0.241 30 D C -0.342 175.962 176.300 0.006 0.000 1.008 30 D CA -0.287 53.719 54.000 0.010 0.000 1.001 30 D CB 1.880 42.688 40.800 0.014 0.000 1.277 30 D HN -0.275 nan 8.370 nan 0.000 0.538 31 T N 0.633 115.194 114.554 0.013 0.000 2.749 31 T HA 0.420 4.769 4.350 -0.002 0.000 0.287 31 T C -0.171 174.536 174.700 0.011 0.000 0.970 31 T CA -0.501 61.605 62.100 0.008 0.000 0.980 31 T CB 0.967 69.841 68.868 0.011 0.000 0.924 31 T HN 0.020 nan 8.240 nan 0.000 0.456 32 V N 5.690 125.605 119.914 0.001 0.000 2.409 32 V HA 0.529 4.648 4.120 -0.002 0.000 0.291 32 V C -0.291 175.799 176.094 -0.007 0.000 1.020 32 V CA -0.838 61.462 62.300 0.000 0.000 0.848 32 V CB 1.334 33.152 31.823 -0.008 0.000 0.990 32 V HN 0.722 nan 8.190 nan 0.000 0.430 33 L N 3.599 124.816 121.223 -0.009 0.000 2.333 33 L HA 0.590 4.929 4.340 -0.002 0.000 0.269 33 L C 0.545 177.399 176.870 -0.026 0.000 1.010 33 L CA -0.826 54.001 54.840 -0.021 0.000 0.818 33 L CB 2.178 44.217 42.059 -0.032 0.000 1.306 33 L HN 0.826 nan 8.230 nan 0.000 0.430 34 E N 0.609 120.792 120.200 -0.029 0.000 2.436 34 E HA -0.051 4.298 4.350 -0.002 0.000 0.262 34 E C -0.417 176.160 176.600 -0.040 0.000 1.063 34 E CA -0.582 55.800 56.400 -0.030 0.000 0.944 34 E CB 0.638 30.322 29.700 -0.027 0.000 0.950 34 E HN 0.423 nan 8.360 nan 0.000 0.444 35 E N 2.905 123.082 120.200 -0.039 0.000 2.652 35 E HA -0.037 4.312 4.350 -0.002 0.000 0.255 35 E C -0.473 176.096 176.600 -0.052 0.000 0.952 35 E CA 0.764 57.136 56.400 -0.047 0.000 0.947 35 E CB 0.156 29.830 29.700 -0.042 0.000 0.912 35 E HN 0.537 nan 8.360 nan 0.000 0.489 36 M N 1.334 120.894 119.600 -0.067 0.000 2.578 36 M HA 0.438 4.917 4.480 -0.002 0.000 0.276 36 M C -1.179 175.072 176.300 -0.082 0.000 1.245 36 M CA -0.951 54.306 55.300 -0.072 0.000 0.871 36 M CB 1.877 34.426 32.600 -0.086 0.000 1.722 36 M HN 0.247 nan 8.290 nan 0.000 0.473 37 S N 2.257 117.920 115.700 -0.062 0.000 2.488 37 S HA 0.653 5.122 4.470 -0.002 0.000 0.310 37 S C -0.524 174.040 174.600 -0.059 0.000 1.093 37 S CA -0.783 57.395 58.200 -0.037 0.000 1.129 37 S CB -0.022 63.180 63.200 0.004 0.000 0.989 37 S HN 0.637 nan 8.310 nan 0.000 0.479 38 L N 4.074 125.211 121.223 -0.143 0.000 2.375 38 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 38 L C -1.680 175.206 176.870 0.027 0.000 1.107 38 L CA -1.941 52.791 54.840 -0.181 0.000 0.806 38 L CB 0.489 42.197 42.059 -0.585 0.000 1.146 38 L HN 0.411 nan 8.230 nan 0.000 0.447 39 P HA 0.494 nan 4.420 nan 0.000 0.276 39 P C -0.181 177.237 177.300 0.197 0.000 1.244 39 P CA 0.013 63.190 63.100 0.128 0.000 0.801 39 P CB 1.521 33.265 31.700 0.072 0.000 1.006 40 G N 0.649 109.590 108.800 0.235 0.000 2.408 40 G HA2 0.067 4.026 3.960 -0.002 0.000 0.682 40 G HA3 0.067 4.026 3.960 -0.002 0.000 0.682 40 G C -1.454 173.656 174.900 0.351 0.000 1.303 40 G CA -1.022 44.250 45.100 0.285 0.000 0.966 40 G HN 0.674 nan 8.290 nan 0.000 0.560 41 R N -0.177 120.468 120.500 0.241 0.000 2.604 41 R HA 0.851 5.190 4.340 -0.002 0.000 0.287 41 R C 0.195 176.478 176.300 -0.029 0.000 0.970 41 R CA -0.392 55.733 56.100 0.042 0.000 0.946 41 R CB 1.297 31.592 30.300 -0.009 0.000 1.127 41 R HN 0.872 nan 8.270 nan 0.000 0.473 42 W N -0.078 121.045 121.300 -0.295 0.000 3.062 42 W HA 0.661 5.321 4.660 0.000 0.000 0.336 42 W C -1.422 174.949 176.519 -0.247 0.000 1.224 42 W CA -1.055 56.009 57.345 -0.468 0.000 1.159 42 W CB 0.974 29.883 29.460 -0.919 0.000 1.454 42 W HN 0.316 nan 8.180 nan 0.000 0.569 43 K N 1.256 121.760 120.400 0.174 0.000 2.328 43 K HA 0.522 4.841 4.320 -0.002 0.000 0.246 43 K C -2.629 174.181 176.600 0.350 0.000 0.955 43 K CA -1.771 54.596 56.287 0.133 0.000 0.817 43 K CB 2.234 34.762 32.500 0.047 0.000 1.208 43 K HN -0.043 nan 8.250 nan 0.000 0.432 44 P HA 0.165 nan 4.420 nan 0.000 0.275 44 P C -1.268 176.116 177.300 0.139 0.000 1.227 44 P CA -0.369 62.891 63.100 0.268 0.000 0.781 44 P CB 0.741 32.567 31.700 0.211 0.000 0.906 45 K N 2.016 122.481 120.400 0.108 0.000 2.556 45 K HA 0.602 4.921 4.320 -0.002 0.000 0.274 45 K C -1.422 175.232 176.600 0.091 0.000 0.966 45 K CA -0.740 55.599 56.287 0.087 0.000 0.865 45 K CB 1.650 34.198 32.500 0.081 0.000 1.444 45 K HN 0.385 nan 8.250 nan 0.000 0.433 46 M N 4.352 124.021 119.600 0.115 0.000 2.321 46 M HA 0.468 4.947 4.480 -0.002 0.000 0.315 46 M C -0.693 175.777 176.300 0.283 0.000 1.052 46 M CA -0.887 54.525 55.300 0.187 0.000 0.936 46 M CB 1.600 34.300 32.600 0.165 0.000 1.639 46 M HN 0.485 nan 8.290 nan 0.000 0.433 47 I N -0.403 120.307 120.570 0.232 0.000 2.646 47 I HA 1.002 5.171 4.170 -0.002 0.000 0.299 47 I C -0.164 175.797 176.117 -0.261 0.000 1.036 47 I CA -0.907 60.432 61.300 0.065 0.000 1.074 47 I CB 2.137 40.134 38.000 -0.004 0.000 1.258 47 I HN 0.671 nan 8.210 nan 0.000 0.430 48 G N 2.163 110.589 108.800 -0.625 0.000 2.590 48 G HA2 0.714 4.673 3.960 -0.002 0.000 0.310 48 G HA3 0.714 4.673 3.960 -0.002 0.000 0.310 48 G C -0.636 173.928 174.900 -0.560 0.000 1.347 48 G CA -0.542 43.804 45.100 -1.256 0.000 0.963 48 G HN 1.056 nan 8.290 nan 0.000 0.494 49 G N 0.568 109.116 108.800 -0.420 0.000 3.247 49 G HA2 0.427 4.386 3.960 -0.002 0.000 0.199 49 G HA3 0.427 4.386 3.960 -0.002 0.000 0.199 49 G C 0.755 175.547 174.900 -0.179 0.000 1.172 49 G CA -0.398 44.566 45.100 -0.228 0.000 0.844 49 G HN 0.533 nan 8.290 nan 0.000 0.619 50 I N 0.733 121.237 120.570 -0.109 0.000 2.208 50 I HA 0.025 4.193 4.170 -0.002 0.000 0.245 50 I C 2.382 178.464 176.117 -0.059 0.000 1.097 50 I CA 2.264 63.520 61.300 -0.072 0.000 1.363 50 I CB -0.020 37.950 38.000 -0.050 0.000 1.051 50 I HN 0.441 nan 8.210 nan 0.000 0.413 51 G N -1.051 107.713 108.800 -0.060 0.000 3.233 51 G HA2 0.530 4.489 3.960 -0.002 0.000 0.234 51 G HA3 0.530 4.489 3.960 -0.002 0.000 0.234 51 G C 0.566 175.456 174.900 -0.018 0.000 1.137 51 G CA 0.372 45.454 45.100 -0.030 0.000 0.763 51 G HN 0.801 nan 8.290 nan 0.000 0.549 52 G N -0.676 108.085 108.800 -0.065 0.000 2.280 52 G HA2 0.131 4.090 3.960 -0.002 0.000 0.277 52 G HA3 0.131 4.090 3.960 -0.002 0.000 0.277 52 G C -1.215 173.581 174.900 -0.173 0.000 1.288 52 G CA -1.076 44.020 45.100 -0.008 0.000 1.075 52 G HN 0.182 nan 8.290 nan 0.000 0.480 53 F N 0.731 120.681 119.950 0.001 0.000 2.492 53 F HA 0.826 5.352 4.527 -0.001 0.000 0.327 53 F C 0.915 176.715 175.800 0.000 0.000 1.079 53 F CA -0.427 57.574 58.000 0.002 0.000 0.967 53 F CB 1.927 40.929 39.000 0.004 0.000 1.169 53 F HN 0.636 nan 8.300 nan 0.000 0.472 54 I N -1.033 119.620 120.570 0.138 0.000 2.934 54 I HA 0.593 4.762 4.170 -0.002 0.000 0.306 54 I C -1.378 174.796 176.117 0.095 0.000 1.110 54 I CA -1.231 60.122 61.300 0.087 0.000 1.019 54 I CB 2.279 40.295 38.000 0.028 0.000 1.227 54 I HN 0.380 nan 8.210 nan 0.000 0.434 55 K N 3.278 123.715 120.400 0.061 0.000 2.205 55 K HA 0.660 4.979 4.320 -0.002 0.000 0.279 55 K C -0.666 175.940 176.600 0.011 0.000 1.027 55 K CA -0.701 55.613 56.287 0.046 0.000 0.932 55 K CB 1.959 34.478 32.500 0.033 0.000 1.032 55 K HN 0.593 nan 8.250 nan 0.000 0.466 56 V N -0.488 119.431 119.914 0.009 0.000 3.078 56 V HA 0.567 4.686 4.120 -0.002 0.000 0.311 56 V C -0.885 175.174 176.094 -0.058 0.000 1.138 56 V CA -1.356 60.930 62.300 -0.025 0.000 1.007 56 V CB 1.946 33.774 31.823 0.010 0.000 1.045 56 V HN 0.690 nan 8.190 nan 0.000 0.432 57 R N 1.781 122.195 120.500 -0.143 0.000 2.346 57 R HA 0.528 4.867 4.340 -0.002 0.000 0.311 57 R C -0.709 175.557 176.300 -0.057 0.000 0.983 57 R CA -0.513 55.443 56.100 -0.240 0.000 0.880 57 R CB 1.892 31.723 30.300 -0.781 0.000 1.100 57 R HN 0.891 nan 8.270 nan 0.000 0.453 58 Q N 3.288 123.086 119.800 -0.003 0.000 2.340 58 Q HA 0.230 4.569 4.340 -0.002 0.000 0.259 58 Q C -1.480 174.518 176.000 -0.004 0.000 0.964 58 Q CA -0.500 55.338 55.803 0.060 0.000 0.900 58 Q CB 0.851 29.634 28.738 0.075 0.000 1.228 58 Q HN 0.527 nan 8.270 nan 0.000 0.449 59 Y N 1.989 122.354 120.300 0.107 0.000 2.360 59 Y HA 0.317 4.865 4.550 -0.003 0.000 0.337 59 Y C -0.084 175.861 175.900 0.075 0.000 1.039 59 Y CA -0.654 57.513 58.100 0.112 0.000 1.109 59 Y CB 1.530 40.041 38.460 0.084 0.000 1.201 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 1.925 122.450 120.400 0.209 0.000 2.268 60 D HA 0.187 4.826 4.640 -0.002 0.000 0.249 60 D C -0.420 175.952 176.300 0.119 0.000 1.008 60 D CA -0.315 53.764 54.000 0.132 0.000 0.939 60 D CB 1.305 42.157 40.800 0.086 0.000 1.170 60 D HN 0.573 nan 8.370 nan 0.000 0.468 61 Q N 0.019 119.869 119.800 0.083 0.000 2.463 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.299 61 Q C -0.489 175.545 176.000 0.057 0.000 1.353 61 Q CA 0.378 56.218 55.803 0.063 0.000 0.828 61 Q CB -0.905 27.866 28.738 0.054 0.000 1.157 61 Q HN 0.381 nan 8.270 nan 0.000 0.436 62 I N 1.074 121.677 120.570 0.055 0.000 2.365 62 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 62 I C 0.598 176.727 176.117 0.020 0.000 1.004 62 I CA -0.539 60.778 61.300 0.029 0.000 1.311 62 I CB 1.008 39.016 38.000 0.013 0.000 1.401 62 I HN 0.228 nan 8.210 nan 0.000 0.491 63 L N 7.818 129.049 121.223 0.012 0.000 2.276 63 L HA 0.517 4.855 4.340 -0.002 0.000 0.286 63 L C -0.490 176.383 176.870 0.005 0.000 1.061 63 L CA -0.035 54.812 54.840 0.012 0.000 0.807 63 L CB 0.833 42.899 42.059 0.012 0.000 1.177 63 L HN 0.455 nan 8.230 nan 0.000 0.429 64 I N 4.329 124.905 120.570 0.010 0.000 2.740 64 I HA 0.375 4.544 4.170 -0.002 0.000 0.303 64 I C -0.368 175.761 176.117 0.019 0.000 1.044 64 I CA -0.686 60.618 61.300 0.007 0.000 1.064 64 I CB 2.601 40.603 38.000 0.003 0.000 1.249 64 I HN 0.598 nan 8.210 nan 0.000 0.433 65 E N 5.381 125.593 120.200 0.020 0.000 2.210 65 E HA 0.611 4.960 4.350 -0.002 0.000 0.266 65 E C -1.526 175.098 176.600 0.040 0.000 0.883 65 E CA -0.697 55.726 56.400 0.038 0.000 0.761 65 E CB 2.374 32.097 29.700 0.038 0.000 1.156 65 E HN 0.475 nan 8.360 nan 0.000 0.412 66 I N 2.911 123.515 120.570 0.056 0.000 2.359 66 I HA 0.180 4.348 4.170 -0.002 0.000 0.284 66 I C -0.318 175.843 176.117 0.072 0.000 1.018 66 I CA -0.954 60.367 61.300 0.036 0.000 1.173 66 I CB 1.219 39.218 38.000 -0.001 0.000 1.326 66 I HN 0.778 nan 8.210 nan 0.000 0.462 67 C N 5.664 125.005 119.300 0.068 0.000 3.899 67 C HA -0.159 4.300 4.460 -0.002 0.000 0.297 67 C C 1.650 176.761 174.990 0.202 0.000 1.371 67 C CA 0.783 59.862 59.018 0.102 0.000 2.088 67 C CB -2.540 25.244 27.740 0.073 0.000 1.346 67 C HN 1.303 nan 8.230 nan 0.000 0.658 68 G N -0.856 108.024 108.800 0.133 0.000 2.179 68 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 68 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 68 G C -0.320 174.614 174.900 0.056 0.000 0.977 68 G CA 0.716 45.861 45.100 0.074 0.000 0.641 68 G HN 0.889 nan 8.290 nan 0.000 0.533 69 H N 0.636 119.707 119.070 0.002 0.000 2.476 69 H HA 0.602 5.158 4.556 -0.001 0.000 0.328 69 H C 0.393 175.722 175.328 0.002 0.000 1.073 69 H CA -0.384 55.665 56.048 0.002 0.000 1.229 69 H CB 1.085 30.849 29.762 0.003 0.000 1.432 69 H HN 0.240 nan 8.280 nan 0.000 0.477 70 K N 1.742 122.209 120.400 0.111 0.000 2.185 70 K HA 0.697 5.016 4.320 -0.002 0.000 0.271 70 K C -0.526 176.113 176.600 0.065 0.000 1.013 70 K CA -0.534 55.792 56.287 0.066 0.000 0.943 70 K CB 1.139 33.660 32.500 0.036 0.000 0.998 70 K HN 0.667 nan 8.250 nan 0.000 0.468 71 A N 2.636 125.483 122.820 0.045 0.000 2.515 71 A HA 0.712 5.030 4.320 -0.002 0.000 0.298 71 A C -1.469 176.132 177.584 0.027 0.000 1.059 71 A CA -0.741 51.317 52.037 0.035 0.000 0.698 71 A CB 0.872 19.889 19.000 0.029 0.000 1.289 71 A HN 0.547 nan 8.150 nan 0.000 0.404 72 I N 0.747 121.333 120.570 0.026 0.000 2.569 72 I HA 0.763 4.932 4.170 -0.002 0.000 0.290 72 I C 0.573 176.707 176.117 0.029 0.000 1.088 72 I CA 0.539 61.855 61.300 0.027 0.000 1.047 72 I CB 2.334 40.350 38.000 0.026 0.000 1.237 72 I HN 1.212 nan 8.210 nan 0.000 0.421 73 G N 2.745 111.565 108.800 0.034 0.000 2.356 73 G HA2 0.312 4.271 3.960 -0.002 0.000 0.281 73 G HA3 0.312 4.271 3.960 -0.002 0.000 0.281 73 G C -1.352 173.579 174.900 0.053 0.000 1.246 73 G CA -0.601 44.523 45.100 0.040 0.000 0.889 73 G HN 0.352 nan 8.290 nan 0.000 0.486 74 T N 0.492 115.079 114.554 0.055 0.000 2.794 74 T HA 0.544 4.892 4.350 -0.002 0.000 0.296 74 T C -0.265 174.479 174.700 0.073 0.000 0.949 74 T CA 0.008 62.153 62.100 0.075 0.000 1.101 74 T CB 1.286 70.193 68.868 0.065 0.000 0.905 74 T HN 0.556 nan 8.240 nan 0.000 0.516 75 V N 5.176 125.152 119.914 0.104 0.000 2.604 75 V HA 0.470 4.589 4.120 -0.002 0.000 0.305 75 V C -0.291 175.888 176.094 0.142 0.000 1.043 75 V CA -0.914 61.440 62.300 0.090 0.000 0.888 75 V CB 1.803 33.659 31.823 0.054 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.429 76 L N 4.896 126.176 121.223 0.095 0.000 2.295 76 L HA 0.669 5.008 4.340 -0.002 0.000 0.285 76 L C -0.652 176.261 176.870 0.072 0.000 1.035 76 L CA -0.775 54.122 54.840 0.096 0.000 0.806 76 L CB 1.781 43.873 42.059 0.056 0.000 1.214 76 L HN 0.309 nan 8.230 nan 0.000 0.426 77 V N 2.269 122.235 119.914 0.087 0.000 2.448 77 V HA 0.893 5.012 4.120 -0.002 0.000 0.295 77 V C 0.374 176.457 176.094 -0.017 0.000 1.025 77 V CA -0.165 62.153 62.300 0.030 0.000 0.859 77 V CB 1.411 33.272 31.823 0.064 0.000 0.988 77 V HN 0.993 nan 8.190 nan 0.000 0.431 78 G N 5.148 113.932 108.800 -0.027 0.000 2.554 78 G HA2 0.540 4.499 3.960 -0.002 0.000 0.306 78 G HA3 0.540 4.499 3.960 -0.002 0.000 0.306 78 G C -3.109 171.773 174.900 -0.030 0.000 1.320 78 G CA -0.693 44.385 45.100 -0.037 0.000 0.800 78 G HN 0.388 nan 8.290 nan 0.000 0.481 79 P HA 0.192 nan 4.420 nan 0.000 0.230 79 P C 0.123 177.412 177.300 -0.018 0.000 1.791 79 P CA 0.244 63.331 63.100 -0.021 0.000 1.020 79 P CB 0.017 31.706 31.700 -0.018 0.000 1.977 80 T N 1.912 116.454 114.554 -0.020 0.000 2.909 80 T HA 0.314 4.662 4.350 -0.002 0.000 0.289 80 T C -1.161 173.529 174.700 -0.018 0.000 1.005 80 T CA -1.753 60.335 62.100 -0.019 0.000 1.084 80 T CB 0.543 69.399 68.868 -0.020 0.000 0.975 80 T HN 0.020 nan 8.240 nan 0.000 0.509 81 P HA 0.102 nan 4.420 nan 0.000 0.217 81 P C 0.035 177.327 177.300 -0.015 0.000 1.150 81 P CA 0.410 63.501 63.100 -0.015 0.000 0.832 81 P CB 0.140 31.832 31.700 -0.014 0.000 0.787 82 V N -0.481 119.423 119.914 -0.016 0.000 2.925 82 V HA 0.404 4.522 4.120 -0.002 0.000 0.311 82 V C -1.233 174.851 176.094 -0.016 0.000 1.104 82 V CA -1.198 61.093 62.300 -0.015 0.000 0.954 82 V CB 2.099 33.914 31.823 -0.013 0.000 1.022 82 V HN -0.167 nan 8.190 nan 0.000 0.427 83 N N 4.937 123.628 118.700 -0.015 0.000 2.475 83 N HA 0.406 5.145 4.740 -0.002 0.000 0.267 83 N C -0.742 174.759 175.510 -0.015 0.000 1.169 83 N CA 0.313 53.353 53.050 -0.016 0.000 0.947 83 N CB 1.092 39.569 38.487 -0.016 0.000 1.061 83 N HN 0.604 nan 8.380 nan 0.000 0.466 84 I N 3.518 124.079 120.570 -0.014 0.000 2.389 84 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 84 I C -0.245 175.864 176.117 -0.012 0.000 0.999 84 I CA -0.713 60.578 61.300 -0.015 0.000 1.129 84 I CB 1.500 39.490 38.000 -0.017 0.000 1.288 84 I HN 0.167 nan 8.210 nan 0.000 0.444 85 I N 5.714 126.276 120.570 -0.013 0.000 2.304 85 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 85 I C 0.814 176.924 176.117 -0.012 0.000 1.018 85 I CA 0.019 61.312 61.300 -0.011 0.000 1.260 85 I CB 0.627 38.619 38.000 -0.013 0.000 1.390 85 I HN 0.585 nan 8.210 nan 0.000 0.475 86 G N 5.636 114.431 108.800 -0.008 0.000 2.613 86 G HA2 0.429 4.388 3.960 -0.002 0.000 0.303 86 G HA3 0.429 4.388 3.960 -0.002 0.000 0.303 86 G C 0.790 175.686 174.900 -0.006 0.000 1.312 86 G CA -0.580 44.516 45.100 -0.008 0.000 1.036 86 G HN 0.563 nan 8.290 nan 0.000 0.513 87 R N 0.136 120.634 120.500 -0.005 0.000 2.152 87 R HA -0.126 4.212 4.340 -0.002 0.000 0.232 87 R C 2.313 178.613 176.300 0.000 0.000 1.117 87 R CA 1.343 57.440 56.100 -0.004 0.000 0.981 87 R CB -0.135 30.164 30.300 -0.002 0.000 0.870 87 R HN 0.685 nan 8.270 nan 0.000 0.451 88 N N 1.292 119.995 118.700 0.005 0.000 2.272 88 N HA -0.189 4.549 4.740 -0.002 0.000 0.185 88 N C 1.484 176.999 175.510 0.009 0.000 1.014 88 N CA 1.443 54.498 53.050 0.010 0.000 0.870 88 N CB -0.209 38.287 38.487 0.016 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.277 120.949 121.223 0.004 0.000 2.425 89 L HA 0.216 4.555 4.340 -0.002 0.000 0.215 89 L C 2.394 179.259 176.870 -0.008 0.000 1.065 89 L CA 0.030 54.872 54.840 0.003 0.000 0.842 89 L CB -0.168 41.894 42.059 0.004 0.000 1.033 89 L HN -0.011 nan 8.230 nan 0.000 0.474 90 L N 0.297 121.511 121.223 -0.014 0.000 2.079 90 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 90 L C 2.834 179.689 176.870 -0.025 0.000 1.081 90 L CA 1.920 56.744 54.840 -0.027 0.000 0.752 90 L CB -1.061 40.984 42.059 -0.025 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.000 111.547 114.554 -0.012 0.000 2.759 91 T HA -0.264 4.085 4.350 -0.002 0.000 0.269 91 T C 1.735 176.434 174.700 -0.002 0.000 1.042 91 T CA 1.237 63.333 62.100 -0.006 0.000 1.140 91 T CB -0.376 68.493 68.868 0.001 0.000 0.864 91 T HN 0.415 nan 8.240 nan 0.000 0.455 92 Q N 0.923 120.724 119.800 0.003 0.000 2.291 92 Q HA 0.143 4.482 4.340 -0.002 0.000 0.205 92 Q C 2.331 178.345 176.000 0.023 0.000 0.970 92 Q CA 1.185 56.998 55.803 0.016 0.000 0.876 92 Q CB -0.462 28.289 28.738 0.021 0.000 0.935 92 Q HN 0.876 nan 8.270 nan 0.000 0.455 93 I N -4.290 116.273 120.570 -0.012 0.000 3.883 93 I HA 0.379 4.548 4.170 -0.002 0.000 0.326 93 I C 0.817 176.876 176.117 -0.097 0.000 1.283 93 I CA 0.485 61.747 61.300 -0.062 0.000 1.161 93 I CB 0.304 38.195 38.000 -0.181 0.000 1.012 93 I HN 0.107 nan 8.210 nan 0.000 0.421 94 G N 1.479 110.254 108.800 -0.042 0.000 2.171 94 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.238 94 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.238 94 G C 0.151 175.025 174.900 -0.044 0.000 1.039 94 G CA 0.017 45.102 45.100 -0.026 0.000 0.759 94 G HN 0.591 nan 8.290 nan 0.000 0.501 95 C N 2.128 121.395 119.300 -0.055 0.000 2.514 95 C HA 0.825 5.284 4.460 -0.002 0.000 0.392 95 C C 1.192 176.166 174.990 -0.027 0.000 1.294 95 C CA 0.724 59.710 59.018 -0.053 0.000 1.957 95 C CB -0.326 27.376 27.740 -0.063 0.000 2.541 95 C HN 0.988 nan 8.230 nan 0.000 0.569 96 T N 4.708 119.250 114.554 -0.020 0.000 2.930 96 T HA 0.655 5.004 4.350 -0.002 0.000 0.290 96 T C -0.765 173.939 174.700 0.007 0.000 1.052 96 T CA -0.798 61.298 62.100 -0.006 0.000 1.017 96 T CB 1.127 69.990 68.868 -0.009 0.000 1.137 96 T HN 0.614 nan 8.240 nan 0.000 0.511 97 L N 1.755 122.995 121.223 0.029 0.000 2.309 97 L HA 0.595 4.934 4.340 -0.002 0.000 0.282 97 L C -0.529 176.395 176.870 0.090 0.000 1.036 97 L CA -0.846 54.037 54.840 0.070 0.000 0.806 97 L CB 1.283 43.410 42.059 0.113 0.000 1.220 97 L HN 0.698 nan 8.230 nan 0.000 0.429 98 N N 2.744 121.515 118.700 0.118 0.000 2.295 98 N HA 0.720 5.459 4.740 -0.002 0.000 0.293 98 N C -1.206 174.425 175.510 0.201 0.000 1.040 98 N CA -0.452 52.635 53.050 0.060 0.000 0.840 98 N CB 1.981 40.475 38.487 0.011 0.000 1.468 98 N HN 0.376 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574