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 3cc4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.268 114.430 115.700 -0.004 0.000 2.458 2 S HA 0.277 4.746 4.470 -0.000 0.000 0.223 2 S C 0.725 175.322 174.600 -0.004 0.000 1.019 2 S CA 0.818 59.016 58.200 -0.004 0.000 0.937 2 S CB -0.158 63.040 63.200 -0.005 0.000 0.788 2 S HN 0.712 nan 8.310 nan 0.000 0.511 3 S N 0.632 116.330 115.700 -0.004 0.000 2.599 3 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 3 S C -0.692 173.907 174.600 -0.002 0.000 1.105 3 S CA -0.839 57.358 58.200 -0.004 0.000 0.899 3 S CB 1.452 64.648 63.200 -0.006 0.000 1.100 3 S HN 0.102 nan 8.310 nan 0.000 0.482 4 N N 0.237 118.938 118.700 0.001 0.000 2.480 4 N HA 0.325 5.065 4.740 -0.000 0.000 0.281 4 N C 0.268 175.787 175.510 0.014 0.000 1.381 4 N CA -0.093 52.961 53.050 0.007 0.000 0.903 4 N CB 0.357 38.848 38.487 0.006 0.000 1.274 4 N HN 0.879 nan 8.380 nan 0.000 0.505 5 G N 0.236 109.039 108.800 0.004 0.000 2.616 5 G HA2 0.224 4.184 3.960 -0.000 0.000 0.268 5 G HA3 0.224 4.184 3.960 -0.000 0.000 0.268 5 G C -1.372 173.525 174.900 -0.005 0.000 1.213 5 G CA -0.876 44.223 45.100 -0.001 0.000 0.926 5 G HN 0.108 nan 8.290 nan 0.000 0.523 6 P HA 0.010 nan 4.420 nan 0.000 0.219 6 P C 1.290 178.446 177.300 -0.240 0.000 1.150 6 P CA 0.738 63.723 63.100 -0.193 0.000 0.814 6 P CB 0.169 31.702 31.700 -0.279 0.000 0.787 7 L N -0.736 120.399 121.223 -0.147 0.000 2.728 7 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 7 L C 0.985 177.810 176.870 -0.074 0.000 1.197 7 L CA -0.209 54.557 54.840 -0.122 0.000 0.992 7 L CB -0.547 41.450 42.059 -0.105 0.000 1.263 7 L HN 0.048 nan 8.230 nan 0.000 0.484 8 E N 1.589 121.756 120.200 -0.054 0.000 2.316 8 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 8 E C 0.927 177.511 176.600 -0.027 0.000 1.029 8 E CA 0.658 57.040 56.400 -0.030 0.000 0.871 8 E CB 1.194 30.886 29.700 -0.014 0.000 1.022 8 E HN 0.385 nan 8.360 nan 0.000 0.418 9 G N 3.936 112.722 108.800 -0.023 0.000 2.203 9 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 9 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 9 G C 0.588 175.474 174.900 -0.023 0.000 1.012 9 G CA 0.971 46.060 45.100 -0.018 0.000 0.749 9 G HN 0.677 nan 8.290 nan 0.000 0.512 10 T N -2.916 111.617 114.554 -0.035 0.000 3.243 10 T HA 0.397 4.747 4.350 -0.000 0.000 0.264 10 T C 1.612 176.290 174.700 -0.037 0.000 1.000 10 T CA 0.538 62.613 62.100 -0.042 0.000 0.901 10 T CB 0.492 69.317 68.868 -0.070 0.000 1.083 10 T HN 0.394 nan 8.240 nan 0.000 0.559 11 R N 1.069 121.553 120.500 -0.027 0.000 2.073 11 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 11 R C 2.336 178.625 176.300 -0.018 0.000 1.134 11 R CA 1.959 58.045 56.100 -0.022 0.000 0.952 11 R CB -0.956 29.334 30.300 -0.017 0.000 0.850 11 R HN 0.540 nan 8.270 nan 0.000 0.433 12 G N 1.573 110.365 108.800 -0.014 0.000 2.424 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.214 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.214 12 G C 1.342 176.237 174.900 -0.009 0.000 1.202 12 G CA 0.919 46.013 45.100 -0.009 0.000 0.793 12 G HN 0.483 nan 8.290 nan 0.000 0.534 13 K N 0.160 120.554 120.400 -0.010 0.000 2.280 13 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 13 K C 1.623 178.211 176.600 -0.020 0.000 1.047 13 K CA 0.903 57.186 56.287 -0.007 0.000 0.942 13 K CB -0.234 32.266 32.500 0.000 0.000 0.739 13 K HN 0.333 nan 8.250 nan 0.000 0.457 14 L N 0.812 122.015 121.223 -0.035 0.000 2.872 14 L HA 0.268 4.608 4.340 -0.000 0.000 0.245 14 L C 0.046 176.898 176.870 -0.029 0.000 1.211 14 L CA -0.327 54.485 54.840 -0.046 0.000 1.013 14 L CB 0.204 42.218 42.059 -0.075 0.000 1.326 14 L HN 0.160 nan 8.230 nan 0.000 0.525 15 K N 0.852 121.241 120.400 -0.017 0.000 2.324 15 K HA 0.330 4.650 4.320 -0.000 0.000 0.253 15 K C -0.671 175.927 176.600 -0.004 0.000 0.932 15 K CA -0.566 55.715 56.287 -0.011 0.000 0.799 15 K CB 2.050 34.543 32.500 -0.011 0.000 1.154 15 K HN -0.002 nan 8.250 nan 0.000 0.425 16 N N 1.957 120.657 118.700 -0.001 0.000 2.515 16 N HA 0.125 4.865 4.740 -0.000 0.000 0.279 16 N C -1.044 174.467 175.510 0.002 0.000 1.164 16 N CA -0.499 52.553 53.050 0.003 0.000 0.982 16 N CB 0.884 39.374 38.487 0.005 0.000 1.170 16 N HN 0.268 nan 8.380 nan 0.000 0.474 17 K N 1.905 122.306 120.400 0.003 0.000 2.270 17 K HA 0.144 4.464 4.320 -0.000 0.000 0.276 17 K C -1.717 174.884 176.600 0.002 0.000 1.023 17 K CA -1.541 54.747 56.287 0.002 0.000 0.955 17 K CB 0.858 33.359 32.500 0.003 0.000 0.975 17 K HN 0.295 nan 8.250 nan 0.000 0.471 18 P HA -0.242 nan 4.420 nan 0.000 0.219 18 P C 0.344 177.645 177.300 0.002 0.000 1.151 18 P CA 1.473 64.574 63.100 0.001 0.000 0.850 18 P CB 0.243 31.943 31.700 0.000 0.000 0.784 19 R N -1.263 119.239 120.500 0.002 0.000 2.276 19 R HA 0.015 4.355 4.340 -0.000 0.000 0.196 19 R C 0.750 177.052 176.300 0.003 0.000 0.961 19 R CA 0.680 56.782 56.100 0.003 0.000 1.024 19 R CB -0.065 30.237 30.300 0.003 0.000 0.940 19 R HN 0.250 nan 8.270 nan 0.000 0.480 20 D N 0.339 120.741 120.400 0.004 0.000 2.368 20 D HA -0.000 4.640 4.640 -0.000 0.000 0.218 20 D C 0.398 176.701 176.300 0.005 0.000 1.112 20 D CA 0.010 54.013 54.000 0.005 0.000 0.834 20 D CB 0.441 41.245 40.800 0.007 0.000 0.953 20 D HN 0.048 nan 8.370 nan 0.000 0.505 21 R N 0.850 121.352 120.500 0.004 0.000 2.801 21 R HA 0.328 4.668 4.340 -0.000 0.000 0.273 21 R C 0.694 176.996 176.300 0.003 0.000 1.080 21 R CA 0.765 56.867 56.100 0.003 0.000 1.197 21 R CB 0.426 30.727 30.300 0.002 0.000 1.109 21 R HN 0.191 nan 8.270 nan 0.000 0.535 22 G N 0.631 109.433 108.800 0.003 0.000 2.796 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.571 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.571 22 G C -0.729 174.173 174.900 0.003 0.000 1.370 22 G CA -0.325 44.776 45.100 0.003 0.000 0.856 22 G HN 0.641 nan 8.290 nan 0.000 0.538 23 T N 1.425 115.981 114.554 0.003 0.000 2.934 23 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 23 T C 1.039 175.740 174.700 0.001 0.000 1.042 23 T CA 0.818 62.919 62.100 0.002 0.000 1.145 23 T CB 0.635 69.504 68.868 0.002 0.000 0.982 23 T HN 0.903 nan 8.240 nan 0.000 0.544 24 S N 3.824 119.523 115.700 -0.002 0.000 2.601 24 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 24 S C -1.978 172.619 174.600 -0.005 0.000 1.305 24 S CA -1.106 57.091 58.200 -0.005 0.000 1.022 24 S CB 0.392 63.584 63.200 -0.014 0.000 0.940 24 S HN 0.504 nan 8.310 nan 0.000 0.525 25 P HA 0.208 nan 4.420 nan 0.000 0.267 25 P C -1.977 175.320 177.300 -0.004 0.000 1.205 25 P CA -1.000 62.099 63.100 -0.002 0.000 0.765 25 P CB 0.100 31.800 31.700 0.001 0.000 0.828 26 P HA -0.170 nan 4.420 nan 0.000 0.220 26 P C 1.521 178.819 177.300 -0.003 0.000 1.148 26 P CA 0.809 63.908 63.100 -0.002 0.000 0.803 26 P CB 0.164 31.863 31.700 -0.001 0.000 0.782 27 Q N 1.188 120.985 119.800 -0.005 0.000 2.096 27 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 27 Q C 2.158 178.152 176.000 -0.011 0.000 0.993 27 Q CA 2.035 57.832 55.803 -0.010 0.000 0.862 27 Q CB -0.488 28.245 28.738 -0.010 0.000 0.915 27 Q HN 0.273 nan 8.270 nan 0.000 0.416 28 R N -0.999 119.502 120.500 0.002 0.000 2.307 28 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 28 R C 1.575 177.897 176.300 0.037 0.000 1.000 28 R CA 0.848 56.960 56.100 0.020 0.000 1.023 28 R CB -0.086 30.236 30.300 0.037 0.000 0.908 28 R HN 0.205 nan 8.270 nan 0.000 0.473 29 A N 0.952 123.785 122.820 0.020 0.000 2.147 29 A HA 0.161 4.481 4.320 -0.000 0.000 0.211 29 A C 1.690 179.308 177.584 0.057 0.000 1.160 29 A CA 0.221 52.277 52.037 0.033 0.000 0.781 29 A CB 0.473 19.477 19.000 0.007 0.000 0.842 29 A HN 0.162 nan 8.150 nan 0.000 0.475 30 V N -0.138 119.793 119.914 0.029 0.000 3.578 30 V HA 0.085 4.205 4.120 -0.000 0.000 0.290 30 V C 0.556 176.644 176.094 -0.010 0.000 1.376 30 V CA 0.047 62.359 62.300 0.021 0.000 1.083 30 V CB -0.376 31.448 31.823 0.003 0.000 0.911 30 V HN 0.488 nan 8.190 nan 0.000 0.433 31 E N 2.305 122.470 120.200 -0.058 0.000 2.502 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 31 E C 0.051 176.452 176.600 -0.332 0.000 0.974 31 E CA 0.522 56.776 56.400 -0.244 0.000 0.936 31 E CB 0.302 29.789 29.700 -0.354 0.000 0.926 31 E HN 0.347 nan 8.360 nan 0.000 0.459 32 E N 3.868 123.849 120.200 -0.366 0.000 2.134 32 E HA 0.231 4.581 4.350 -0.000 0.000 0.278 32 E C -0.753 175.606 176.600 -0.402 0.000 0.959 32 E CA -0.374 55.910 56.400 -0.192 0.000 0.783 32 E CB 0.668 30.339 29.700 -0.048 0.000 1.095 32 E HN 0.365 nan 8.360 nan 0.000 0.399 33 F N 1.288 121.287 119.950 0.081 0.000 2.492 33 F HA 0.291 4.818 4.527 -0.000 0.000 0.327 33 F C 0.918 176.759 175.800 0.068 0.000 1.079 33 F CA -0.845 57.108 58.000 -0.078 0.000 0.967 33 F CB 1.482 40.220 39.000 -0.436 0.000 1.169 33 F HN 0.142 nan 8.300 nan 0.000 0.472 34 D N 0.785 121.312 120.400 0.210 0.000 2.268 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 34 D C -0.977 175.393 176.300 0.117 0.000 1.008 34 D CA -0.424 53.663 54.000 0.146 0.000 0.939 34 D CB 1.221 42.072 40.800 0.084 0.000 1.170 34 D HN 0.392 nan 8.370 nan 0.000 0.468 35 D N -0.229 120.228 120.400 0.095 0.000 2.450 35 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 35 D C 1.444 177.762 176.300 0.029 0.000 1.162 35 D CA 0.744 54.781 54.000 0.062 0.000 0.879 35 D CB 0.777 41.607 40.800 0.051 0.000 1.163 35 D HN 0.662 nan 8.370 nan 0.000 0.472 36 G N 2.393 111.196 108.800 0.006 0.000 2.232 36 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.226 36 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.226 36 G C 0.286 175.169 174.900 -0.029 0.000 0.996 36 G CA -0.394 44.698 45.100 -0.013 0.000 0.626 36 G HN 0.519 nan 8.290 nan 0.000 0.509 37 E N 1.513 121.699 120.200 -0.023 0.000 2.376 37 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 37 E C 0.046 176.574 176.600 -0.119 0.000 1.009 37 E CA -0.070 56.305 56.400 -0.042 0.000 0.902 37 E CB 0.491 30.203 29.700 0.019 0.000 0.972 37 E HN 0.067 nan 8.360 nan 0.000 0.439 38 K N 2.694 123.013 120.400 -0.135 0.000 2.316 38 K HA 0.179 4.499 4.320 -0.000 0.000 0.289 38 K C -0.291 176.126 176.600 -0.306 0.000 1.070 38 K CA -0.243 55.922 56.287 -0.204 0.000 0.928 38 K CB 0.797 33.188 32.500 -0.181 0.000 1.039 38 K HN 0.320 nan 8.250 nan 0.000 0.480 39 V N 0.221 119.909 119.914 -0.377 0.000 2.680 39 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 39 V C -0.323 175.549 176.094 -0.370 0.000 1.052 39 V CA -1.090 60.933 62.300 -0.462 0.000 0.908 39 V CB 1.410 32.826 31.823 -0.678 0.000 1.001 39 V HN 0.701 nan 8.190 nan 0.000 0.431 40 H N 3.020 121.990 119.070 -0.167 0.000 2.548 40 H HA 0.645 5.201 4.556 -0.000 0.000 0.331 40 H C -0.872 174.407 175.328 -0.082 0.000 1.093 40 H CA -0.412 55.578 56.048 -0.095 0.000 1.367 40 H CB 1.673 31.414 29.762 -0.035 0.000 1.455 40 H HN 0.530 nan 8.280 nan 0.000 0.519 41 L N 3.772 125.040 121.223 0.075 0.000 2.265 41 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 41 L C -0.427 176.623 176.870 0.299 0.000 1.033 41 L CA -0.234 54.641 54.840 0.058 0.000 0.814 41 L CB 0.848 42.707 42.059 -0.333 0.000 1.203 41 L HN 0.510 nan 8.230 nan 0.000 0.423 42 K N 4.001 124.667 120.400 0.442 0.000 2.589 42 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 42 K C -1.245 175.557 176.600 0.338 0.000 0.974 42 K CA -0.289 56.212 56.287 0.356 0.000 0.835 42 K CB 0.949 33.560 32.500 0.186 0.000 1.272 42 K HN 0.411 nan 8.250 nan 0.000 0.444 43 I N 2.848 123.509 120.570 0.151 0.000 2.588 43 I HA 0.081 4.251 4.170 -0.000 0.000 0.283 43 I C 0.203 176.437 176.117 0.195 0.000 1.119 43 I CA -0.015 61.313 61.300 0.046 0.000 1.419 43 I CB 0.675 38.445 38.000 -0.384 0.000 1.394 43 I HN 0.607 nan 8.210 nan 0.000 0.562 44 D N 8.746 129.380 120.400 0.391 0.000 2.313 44 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 44 D C -1.789 174.591 176.300 0.133 0.000 1.142 44 D CA -2.146 51.943 54.000 0.148 0.000 0.847 44 D CB 1.862 42.665 40.800 0.005 0.000 1.082 44 D HN 0.173 nan 8.370 nan 0.000 0.480 45 P HA -0.100 nan 4.420 nan 0.000 0.217 45 P C 1.067 178.386 177.300 0.031 0.000 1.148 45 P CA 0.943 64.059 63.100 0.027 0.000 0.828 45 P CB 0.353 32.059 31.700 0.009 0.000 0.783 46 S N -1.363 114.356 115.700 0.032 0.000 2.481 46 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 46 S C 0.879 175.498 174.600 0.032 0.000 0.996 46 S CA 0.507 58.721 58.200 0.023 0.000 0.942 46 S CB -0.385 62.822 63.200 0.012 0.000 0.768 46 S HN -0.052 nan 8.310 nan 0.000 0.520 47 V N 3.507 123.459 119.914 0.062 0.000 2.333 47 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 47 V C -1.755 174.427 176.094 0.148 0.000 1.028 47 V CA -1.602 60.748 62.300 0.083 0.000 0.851 47 V CB 1.103 32.921 31.823 -0.009 0.000 1.000 47 V HN 0.112 nan 8.190 nan 0.000 0.456 48 P HA -0.025 nan 4.420 nan 0.000 0.214 48 P C 0.364 177.697 177.300 0.055 0.000 1.162 48 P CA 0.926 64.055 63.100 0.049 0.000 0.874 48 P CB 0.245 31.962 31.700 0.028 0.000 0.784 49 N N -1.197 117.557 118.700 0.091 0.000 2.463 49 N HA 0.355 5.095 4.740 -0.000 0.000 0.270 49 N C 1.150 176.763 175.510 0.172 0.000 1.205 49 N CA 0.652 53.756 53.050 0.091 0.000 0.974 49 N CB -0.208 38.322 38.487 0.071 0.000 1.197 49 N HN 0.154 nan 8.380 nan 0.000 0.504 50 G N 0.071 108.943 108.800 0.121 0.000 2.160 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 50 G C 0.160 175.128 174.900 0.114 0.000 1.008 50 G CA 0.183 45.386 45.100 0.172 0.000 0.724 50 G HN 0.537 nan 8.290 nan 0.000 0.514 51 R N -0.972 119.451 120.500 -0.129 0.000 2.580 51 R HA 0.700 5.040 4.340 -0.000 0.000 0.267 51 R C 0.725 176.963 176.300 -0.104 0.000 1.125 51 R CA 0.105 55.942 56.100 -0.438 0.000 1.188 51 R CB 0.347 30.318 30.300 -0.548 0.000 1.155 51 R HN 0.428 nan 8.270 nan 0.000 0.586 52 F N -2.676 117.233 119.950 -0.067 0.000 2.712 52 F HA 0.368 4.895 4.527 -0.000 0.000 0.367 52 F C 0.196 176.046 175.800 0.083 0.000 1.132 52 F CA -1.378 56.675 58.000 0.088 0.000 1.066 52 F CB 0.259 39.368 39.000 0.182 0.000 1.416 52 F HN 0.258 nan 8.300 nan 0.000 0.515 53 H N 2.074 121.383 119.070 0.398 0.000 2.899 53 H HA 0.206 4.762 4.556 -0.000 0.000 0.303 53 H C -1.986 173.361 175.328 0.030 0.000 1.042 53 H CA -1.800 54.289 56.048 0.069 0.000 1.479 53 H CB 1.471 31.167 29.762 -0.110 0.000 1.493 53 H HN 0.275 nan 8.280 nan 0.000 0.534 54 P HA -0.176 nan 4.420 nan 0.000 0.221 54 P C 1.454 178.795 177.300 0.070 0.000 1.141 54 P CA 1.209 64.262 63.100 -0.079 0.000 0.794 54 P CB -0.030 31.550 31.700 -0.199 0.000 0.764 55 R N -1.267 119.287 120.500 0.089 0.000 2.189 55 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 55 R C 0.909 177.186 176.300 -0.038 0.000 1.074 55 R CA 0.892 56.944 56.100 -0.081 0.000 0.991 55 R CB -0.317 29.783 30.300 -0.332 0.000 0.883 55 R HN 0.143 nan 8.270 nan 0.000 0.457 56 F N 0.481 120.600 119.950 0.283 0.000 2.732 56 F HA 0.196 4.723 4.527 0.000 0.000 0.303 56 F C 0.073 175.999 175.800 0.211 0.000 1.110 56 F CA -0.896 57.206 58.000 0.170 0.000 1.355 56 F CB -0.272 38.752 39.000 0.039 0.000 1.081 56 F HN -0.219 nan 8.300 nan 0.000 0.565 57 D N 0.114 120.802 120.400 0.480 0.000 2.417 57 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 57 D C 1.336 177.763 176.300 0.213 0.000 1.166 57 D CA 1.357 55.591 54.000 0.391 0.000 0.881 57 D CB 0.904 41.852 40.800 0.248 0.000 1.164 57 D HN 0.397 nan 8.370 nan 0.000 0.467 58 G N 2.533 111.433 108.800 0.167 0.000 2.213 58 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 58 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 58 G C 0.410 175.358 174.900 0.080 0.000 0.992 58 G CA -0.403 44.754 45.100 0.095 0.000 0.632 58 G HN 0.488 nan 8.290 nan 0.000 0.511 59 Q N 0.819 120.659 119.800 0.067 0.000 2.421 59 Q HA 0.464 4.804 4.340 -0.000 0.000 0.255 59 Q C -0.325 175.679 176.000 0.007 0.000 1.013 59 Q CA 0.823 56.632 55.803 0.010 0.000 0.895 59 Q CB 0.912 29.609 28.738 -0.068 0.000 1.271 59 Q HN 0.262 nan 8.270 nan 0.000 0.460 60 T N 1.686 116.234 114.554 -0.010 0.000 2.977 60 T HA 0.455 4.805 4.350 -0.000 0.000 0.346 60 T C 0.171 174.794 174.700 -0.128 0.000 1.140 60 T CA -0.566 61.507 62.100 -0.046 0.000 1.040 60 T CB 0.954 69.825 68.868 0.004 0.000 1.046 60 T HN 0.643 nan 8.240 nan 0.000 0.494 61 G N 1.485 110.175 108.800 -0.184 0.000 2.543 61 G HA2 0.630 4.590 3.960 -0.000 0.000 0.267 61 G HA3 0.630 4.590 3.960 -0.000 0.000 0.267 61 G C -0.700 174.088 174.900 -0.186 0.000 1.406 61 G CA -0.542 44.444 45.100 -0.190 0.000 1.048 61 G HN 0.507 nan 8.290 nan 0.000 0.548 62 T N 0.053 114.510 114.554 -0.162 0.000 2.881 62 T HA 0.372 4.722 4.350 -0.000 0.000 0.291 62 T C -0.251 174.378 174.700 -0.118 0.000 0.990 62 T CA -0.284 61.736 62.100 -0.135 0.000 0.976 62 T CB 1.654 70.465 68.868 -0.095 0.000 0.970 62 T HN 0.333 nan 8.240 nan 0.000 0.438 63 V N 4.226 124.067 119.914 -0.121 0.000 2.485 63 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 63 V C 0.662 176.757 176.094 0.001 0.000 1.022 63 V CA 0.378 62.643 62.300 -0.059 0.000 1.067 63 V CB 0.267 32.054 31.823 -0.059 0.000 0.967 63 V HN 0.816 nan 8.190 nan 0.000 0.479 64 E N 4.209 124.423 120.200 0.023 0.000 4.044 64 E HA 0.462 4.812 4.350 -0.000 0.000 0.216 64 E C 0.474 177.100 176.600 0.044 0.000 1.104 64 E CA 0.386 56.799 56.400 0.022 0.000 1.383 64 E CB 1.181 30.878 29.700 -0.006 0.000 1.195 64 E HN 0.996 nan 8.360 nan 0.000 0.442 65 G N 1.944 110.794 108.800 0.084 0.000 2.592 65 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.684 65 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.684 65 G C -0.813 174.141 174.900 0.089 0.000 1.291 65 G CA -0.584 44.561 45.100 0.074 0.000 0.891 65 G HN 0.228 nan 8.290 nan 0.000 0.544 66 K N -1.287 119.122 120.400 0.015 0.000 2.482 66 K HA 0.798 5.118 4.320 -0.000 0.000 0.257 66 K C -0.665 175.899 176.600 -0.059 0.000 0.969 66 K CA -1.036 55.212 56.287 -0.066 0.000 0.842 66 K CB 2.368 34.709 32.500 -0.264 0.000 1.359 66 K HN 0.639 nan 8.250 nan 0.000 0.441 67 Q N 1.126 120.887 119.800 -0.065 0.000 2.454 67 Q HA 0.368 4.708 4.340 -0.000 0.000 0.255 67 Q C -0.050 175.919 176.000 -0.052 0.000 1.034 67 Q CA 0.353 56.134 55.803 -0.037 0.000 0.736 67 Q CB 1.001 29.735 28.738 -0.007 0.000 1.210 67 Q HN 0.993 nan 8.270 nan 0.000 0.500 68 G N 3.009 111.774 108.800 -0.058 0.000 2.509 68 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.259 68 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.259 68 G C 0.221 175.060 174.900 -0.101 0.000 1.169 68 G CA 0.198 45.264 45.100 -0.056 0.000 0.953 68 G HN 0.648 nan 8.290 nan 0.000 0.563 69 D N 1.618 121.967 120.400 -0.084 0.000 2.289 69 D HA 0.371 5.011 4.640 -0.000 0.000 0.207 69 D C 1.666 177.856 176.300 -0.182 0.000 0.966 69 D CA 1.128 55.057 54.000 -0.117 0.000 0.868 69 D CB -0.142 40.634 40.800 -0.040 0.000 0.943 69 D HN 0.830 nan 8.370 nan 0.000 0.514 70 A N 0.129 122.888 122.820 -0.100 0.000 2.332 70 A HA 0.365 4.685 4.320 -0.000 0.000 0.258 70 A C -0.646 176.853 177.584 -0.142 0.000 1.087 70 A CA -0.145 51.879 52.037 -0.021 0.000 0.802 70 A CB 0.223 19.261 19.000 0.064 0.000 1.042 70 A HN -0.012 nan 8.150 nan 0.000 0.489 71 Y N 0.051 120.401 120.300 0.083 0.000 2.457 71 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 71 Y C 0.561 176.474 175.900 0.021 0.000 1.119 71 Y CA -0.294 57.839 58.100 0.056 0.000 1.143 71 Y CB 1.687 40.181 38.460 0.055 0.000 1.230 71 Y HN 0.493 nan 8.280 nan 0.000 0.469 72 K N 2.342 122.845 120.400 0.172 0.000 2.334 72 K HA 0.493 4.813 4.320 -0.000 0.000 0.265 72 K C -1.454 175.170 176.600 0.040 0.000 1.039 72 K CA -0.467 55.864 56.287 0.073 0.000 0.920 72 K CB 1.257 33.781 32.500 0.040 0.000 1.160 72 K HN 0.323 nan 8.250 nan 0.000 0.451 73 V N 3.186 123.086 119.914 -0.024 0.000 2.417 73 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 73 V C -0.484 175.526 176.094 -0.140 0.000 1.024 73 V CA -0.944 61.295 62.300 -0.101 0.000 0.861 73 V CB 1.668 33.390 31.823 -0.168 0.000 0.985 73 V HN 0.617 nan 8.190 nan 0.000 0.436 74 D N 5.031 125.354 120.400 -0.129 0.000 2.280 74 D HA 0.565 5.205 4.640 -0.000 0.000 0.243 74 D C -0.058 176.143 176.300 -0.165 0.000 1.129 74 D CA 0.145 54.064 54.000 -0.135 0.000 0.848 74 D CB 1.488 42.232 40.800 -0.093 0.000 1.107 74 D HN 0.575 nan 8.370 nan 0.000 0.471 75 I N -1.762 118.685 120.570 -0.205 0.000 3.206 75 I HA 0.691 4.860 4.170 -0.000 0.000 0.313 75 I C -0.931 175.086 176.117 -0.167 0.000 1.103 75 I CA -1.161 60.013 61.300 -0.210 0.000 0.985 75 I CB 2.024 39.834 38.000 -0.317 0.000 1.240 75 I HN -0.059 nan 8.210 nan 0.000 0.464 76 V N 2.181 122.019 119.914 -0.125 0.000 2.357 76 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 76 V C -1.009 175.054 176.094 -0.052 0.000 1.015 76 V CA -0.206 62.046 62.300 -0.080 0.000 0.827 76 V CB 0.905 32.697 31.823 -0.052 0.000 1.018 76 V HN 0.741 nan 8.190 nan 0.000 0.432 77 D N 4.008 124.386 120.400 -0.037 0.000 2.393 77 D HA 0.492 5.132 4.640 -0.000 0.000 0.232 77 D C 1.112 177.434 176.300 0.037 0.000 1.192 77 D CA 1.660 55.686 54.000 0.044 0.000 0.882 77 D CB 1.041 41.916 40.800 0.126 0.000 1.038 77 D HN 0.749 nan 8.370 nan 0.000 0.499 78 G N 3.873 112.694 108.800 0.034 0.000 3.729 78 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.327 78 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.327 78 G C 0.939 175.843 174.900 0.008 0.000 1.293 78 G CA 0.500 45.613 45.100 0.022 0.000 1.011 78 G HN 0.916 nan 8.290 nan 0.000 0.673 79 G N 0.202 109.005 108.800 0.005 0.000 3.146 79 G HA2 0.474 4.434 3.960 -0.000 0.000 0.238 79 G HA3 0.474 4.434 3.960 -0.000 0.000 0.238 79 G C 0.423 175.319 174.900 -0.007 0.000 1.022 79 G CA 1.088 46.186 45.100 -0.003 0.000 0.880 79 G HN 0.677 nan 8.290 nan 0.000 0.533 80 K N 1.683 122.080 120.400 -0.004 0.000 2.201 80 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 80 K C -0.415 176.167 176.600 -0.030 0.000 1.027 80 K CA -0.329 55.952 56.287 -0.010 0.000 0.909 80 K CB 0.826 33.327 32.500 0.002 0.000 1.062 80 K HN 0.126 nan 8.250 nan 0.000 0.465 81 E N 3.678 123.856 120.200 -0.038 0.000 2.316 81 E HA 0.115 4.465 4.350 -0.000 0.000 0.275 81 E C -0.810 175.747 176.600 -0.073 0.000 1.029 81 E CA 0.084 56.448 56.400 -0.059 0.000 0.871 81 E CB 1.233 30.904 29.700 -0.049 0.000 1.022 81 E HN 0.324 nan 8.360 nan 0.000 0.418 82 K N 1.371 121.698 120.400 -0.121 0.000 2.477 82 K HA 0.395 4.715 4.320 -0.000 0.000 0.255 82 K C -1.064 175.432 176.600 -0.172 0.000 0.952 82 K CA -0.709 55.490 56.287 -0.147 0.000 0.826 82 K CB 2.339 34.707 32.500 -0.220 0.000 1.331 82 K HN 0.290 nan 8.250 nan 0.000 0.437 83 T N 2.193 116.669 114.554 -0.130 0.000 2.770 83 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 83 T C -0.212 174.421 174.700 -0.112 0.000 0.988 83 T CA -0.538 61.496 62.100 -0.110 0.000 0.957 83 T CB 0.373 69.208 68.868 -0.056 0.000 0.930 83 T HN 0.308 nan 8.240 nan 0.000 0.443 84 I N 4.056 124.543 120.570 -0.139 0.000 2.354 84 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 84 I C -0.263 175.851 176.117 -0.005 0.000 0.989 84 I CA -1.048 60.191 61.300 -0.102 0.000 1.188 84 I CB 1.405 39.255 38.000 -0.250 0.000 1.342 84 I HN 0.367 nan 8.210 nan 0.000 0.457 85 I N 7.402 128.012 120.570 0.066 0.000 2.337 85 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 85 I C -0.092 176.126 176.117 0.169 0.000 1.046 85 I CA -0.170 61.191 61.300 0.103 0.000 1.324 85 I CB 0.909 38.965 38.000 0.094 0.000 1.409 85 I HN 0.230 nan 8.210 nan 0.000 0.494 86 V N 6.739 126.773 119.914 0.200 0.000 2.851 86 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 86 V C 0.086 176.388 176.094 0.347 0.000 1.129 86 V CA -0.384 62.092 62.300 0.294 0.000 0.932 86 V CB 2.538 34.544 31.823 0.306 0.000 1.024 86 V HN 0.918 nan 8.190 nan 0.000 0.426 87 T N 3.622 118.401 114.554 0.375 0.000 2.882 87 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 87 T C 1.381 176.317 174.700 0.393 0.000 1.014 87 T CA 0.146 62.471 62.100 0.375 0.000 1.049 87 T CB 1.588 70.625 68.868 0.282 0.000 1.001 87 T HN 1.470 nan 8.240 nan 0.000 0.525 88 A N 1.171 124.248 122.820 0.429 0.000 2.024 88 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 88 A C 2.582 180.297 177.584 0.219 0.000 1.164 88 A CA 1.686 53.970 52.037 0.411 0.000 0.643 88 A CB -1.494 17.777 19.000 0.452 0.000 0.806 88 A HN 1.251 nan 8.150 nan 0.000 0.451 89 A N -1.116 121.742 122.820 0.062 0.000 2.024 89 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 89 A C 1.704 179.108 177.584 -0.299 0.000 1.164 89 A CA 1.492 53.422 52.037 -0.177 0.000 0.643 89 A CB -0.687 18.095 19.000 -0.364 0.000 0.806 89 A HN 0.697 nan 8.150 nan 0.000 0.451 90 H N -1.614 117.559 119.070 0.172 0.000 2.542 90 H HA 0.448 5.004 4.556 -0.000 0.000 0.283 90 H C -0.428 175.030 175.328 0.216 0.000 1.059 90 H CA -0.034 56.133 56.048 0.199 0.000 1.162 90 H CB -0.010 29.896 29.762 0.240 0.000 1.539 90 H HN 0.304 nan 8.280 nan 0.000 0.543 91 L N 1.284 122.621 121.223 0.190 0.000 2.354 91 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 91 L C -0.103 176.830 176.870 0.105 0.000 1.005 91 L CA -0.960 53.906 54.840 0.043 0.000 0.819 91 L CB 2.122 44.031 42.059 -0.249 0.000 1.311 91 L HN -0.122 nan 8.230 nan 0.000 0.423 92 R N 1.699 122.229 120.500 0.050 0.000 2.621 92 R HA 0.397 4.737 4.340 -0.000 0.000 0.284 92 R C -0.857 175.488 176.300 0.076 0.000 0.998 92 R CA -0.895 55.300 56.100 0.157 0.000 0.895 92 R CB 2.423 32.830 30.300 0.177 0.000 1.195 92 R HN 0.583 nan 8.270 nan 0.000 0.450 93 R N 1.558 122.176 120.500 0.197 0.000 2.537 93 R HA 0.028 4.368 4.340 -0.000 0.000 0.280 93 R C -0.155 176.151 176.300 0.011 0.000 1.058 93 R CA 0.074 56.244 56.100 0.117 0.000 1.057 93 R CB 0.759 31.209 30.300 0.250 0.000 0.973 93 R HN 0.515 nan 8.270 nan 0.000 0.438 94 Q N 3.303 123.007 119.800 -0.159 0.000 2.297 94 Q HA 0.024 4.364 4.340 -0.000 0.000 0.267 94 Q C -0.822 175.168 176.000 -0.017 0.000 1.006 94 Q CA 0.246 55.934 55.803 -0.190 0.000 0.896 94 Q CB 0.564 29.083 28.738 -0.365 0.000 1.186 94 Q HN 0.757 nan 8.270 nan 0.000 0.392 95 E N 0.000 120.239 120.200 0.065 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.434 56.400 0.057 0.000 0.976 95 E CB 0.000 29.718 29.700 0.029 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440