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 1o9y_1_C DATA FIRST_RESID 10 DATA SEQUENCE PALDSLALDL TLRCGELRLT LAELRRLDAG TILEVTGISP GHATLCHGEQ DATA SEQUENCE VVAEGELVDV EGRLGLQITR LV 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 10 P HA 0.000 nan 4.420 nan 0.000 0.000 10 P C 0.000 177.296 177.300 -0.007 0.000 0.000 10 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 10 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 11 A N 0.645 123.461 122.820 -0.006 0.000 1.930 11 A HA -0.051 4.269 4.320 0.000 0.000 0.217 11 A C 1.784 179.364 177.584 -0.008 0.000 1.175 11 A CA 1.667 53.700 52.037 -0.006 0.000 0.627 11 A CB -0.443 18.554 19.000 -0.005 0.000 0.815 11 A HN 0.405 nan 8.150 nan 0.000 0.443 12 L N 0.181 121.398 121.223 -0.010 0.000 2.456 12 L HA -0.100 4.240 4.340 0.000 0.000 0.224 12 L C 2.019 178.878 176.870 -0.019 0.000 1.148 12 L CA 1.641 56.472 54.840 -0.015 0.000 0.825 12 L CB -1.527 40.522 42.059 -0.016 0.000 0.937 12 L HN 0.545 nan 8.230 nan 0.000 0.450 13 D N -1.138 119.252 120.400 -0.015 0.000 2.178 13 D HA -0.120 4.520 4.640 0.000 0.000 0.201 13 D C 2.307 178.597 176.300 -0.015 0.000 0.980 13 D CA 1.312 55.302 54.000 -0.016 0.000 0.842 13 D CB 0.057 40.849 40.800 -0.012 0.000 0.948 13 D HN 0.341 nan 8.370 nan 0.000 0.472 14 S N -0.209 115.484 115.700 -0.012 0.000 2.607 14 S HA 0.017 4.487 4.470 0.000 0.000 0.224 14 S C 0.561 175.154 174.600 -0.011 0.000 0.969 14 S CA -0.390 57.804 58.200 -0.010 0.000 0.927 14 S CB -0.035 63.161 63.200 -0.006 0.000 0.772 14 S HN 0.111 nan 8.310 nan 0.000 0.533 15 L N 2.993 124.207 121.223 -0.016 0.000 2.654 15 L HA 0.124 4.464 4.340 0.000 0.000 0.271 15 L C 0.385 177.244 176.870 -0.018 0.000 1.169 15 L CA -0.050 54.779 54.840 -0.018 0.000 0.947 15 L CB -0.356 41.685 42.059 -0.031 0.000 1.232 15 L HN 0.126 nan 8.230 nan 0.000 0.486 16 A N 7.155 129.972 122.820 -0.006 0.000 2.396 16 A HA 0.485 4.805 4.320 0.000 0.000 0.279 16 A C -0.367 177.222 177.584 0.009 0.000 1.165 16 A CA -0.378 51.660 52.037 0.001 0.000 0.824 16 A CB -0.338 18.667 19.000 0.008 0.000 1.100 16 A HN 0.684 nan 8.150 nan 0.000 0.516 17 L N 2.743 123.969 121.223 0.006 0.000 2.295 17 L HA 0.349 4.689 4.340 0.000 0.000 0.285 17 L C -0.594 176.324 176.870 0.080 0.000 1.035 17 L CA -0.803 54.058 54.840 0.035 0.000 0.806 17 L CB 1.583 43.612 42.059 -0.049 0.000 1.214 17 L HN 0.526 nan 8.230 nan 0.000 0.426 18 D N 4.915 125.393 120.400 0.130 0.000 2.411 18 D HA 0.397 5.037 4.640 0.000 0.000 0.225 18 D C -0.272 176.095 176.300 0.112 0.000 1.156 18 D CA 0.066 54.120 54.000 0.091 0.000 0.874 18 D CB 1.126 41.961 40.800 0.059 0.000 1.034 18 D HN 0.252 nan 8.370 nan 0.000 0.502 19 L N 1.269 122.542 121.223 0.083 0.000 2.344 19 L HA 0.486 4.826 4.340 0.000 0.000 0.272 19 L C 0.722 177.617 176.870 0.041 0.000 1.035 19 L CA -0.593 54.294 54.840 0.079 0.000 0.807 19 L CB 1.686 43.788 42.059 0.070 0.000 1.237 19 L HN 0.056 nan 8.230 nan 0.000 0.442 20 T N 2.105 116.679 114.554 0.032 0.000 2.841 20 T HA 0.491 4.841 4.350 0.000 0.000 0.283 20 T C -0.506 174.205 174.700 0.019 0.000 1.000 20 T CA -0.516 61.594 62.100 0.017 0.000 0.977 20 T CB 1.669 70.539 68.868 0.003 0.000 0.979 20 T HN 0.113 nan 8.240 nan 0.000 0.446 21 L N 3.157 124.389 121.223 0.015 0.000 2.319 21 L HA 0.470 4.810 4.340 0.000 0.000 0.280 21 L C 0.503 177.381 176.870 0.014 0.000 1.099 21 L CA 0.222 55.072 54.840 0.016 0.000 0.828 21 L CB 0.444 42.511 42.059 0.013 0.000 1.150 21 L HN 0.430 nan 8.230 nan 0.000 0.442 22 R N 2.367 122.877 120.500 0.017 0.000 2.393 22 R HA 0.385 4.725 4.340 0.000 0.000 0.315 22 R C -0.518 175.795 176.300 0.022 0.000 0.952 22 R CA -0.335 55.775 56.100 0.016 0.000 0.842 22 R CB 0.876 31.184 30.300 0.014 0.000 1.163 22 R HN 0.718 nan 8.270 nan 0.000 0.450 23 C N 4.026 123.337 119.300 0.019 0.000 2.563 23 C HA 0.568 5.028 4.460 0.000 0.000 0.307 23 C C 0.644 175.648 174.990 0.024 0.000 1.371 23 C CA 0.418 59.451 59.018 0.025 0.000 1.772 23 C CB -0.888 26.864 27.740 0.019 0.000 2.283 23 C HN 1.082 nan 8.230 nan 0.000 0.570 24 G N 1.523 110.334 108.800 0.019 0.000 2.422 24 G HA2 0.108 4.068 3.960 0.000 0.000 0.607 24 G HA3 0.108 4.068 3.960 0.000 0.000 0.607 24 G C -1.250 173.655 174.900 0.009 0.000 1.270 24 G CA -0.259 44.849 45.100 0.015 0.000 0.992 24 G HN 0.500 nan 8.290 nan 0.000 0.499 25 E N -1.474 118.730 120.200 0.007 0.000 2.430 25 E HA 0.778 5.128 4.350 0.000 0.000 0.279 25 E C -0.845 175.756 176.600 0.003 0.000 1.003 25 E CA -1.090 55.312 56.400 0.004 0.000 0.801 25 E CB 2.374 32.075 29.700 0.002 0.000 1.313 25 E HN 1.759 nan 8.360 nan 0.000 0.459 26 L N -2.255 118.969 121.223 0.001 0.000 2.710 26 L HA 0.700 5.040 4.340 0.000 0.000 0.260 26 L C -1.241 175.629 176.870 -0.000 0.000 0.993 26 L CA -1.061 53.780 54.840 0.001 0.000 0.877 26 L CB 1.938 43.999 42.059 0.002 0.000 1.461 26 L HN 0.657 nan 8.230 nan 0.000 0.413 27 R N 1.394 121.893 120.500 -0.000 0.000 2.393 27 R HA 0.903 5.243 4.340 0.000 0.000 0.315 27 R C -1.944 174.356 176.300 -0.001 0.000 0.952 27 R CA -0.363 55.737 56.100 -0.001 0.000 0.842 27 R CB 1.268 31.568 30.300 -0.001 0.000 1.163 27 R HN 0.835 nan 8.270 nan 0.000 0.450 28 L N 3.506 124.729 121.223 -0.001 0.000 2.381 28 L HA 0.491 4.831 4.340 0.000 0.000 0.268 28 L C 0.262 177.132 176.870 -0.001 0.000 0.997 28 L CA -1.161 53.679 54.840 -0.001 0.000 0.818 28 L CB 2.374 44.433 42.059 -0.001 0.000 1.310 28 L HN 0.851 nan 8.230 nan 0.000 0.416 29 T N -1.251 113.303 114.554 -0.001 0.000 2.802 29 T HA 0.137 4.487 4.350 0.000 0.000 0.305 29 T C 1.367 176.067 174.700 -0.001 0.000 1.053 29 T CA -0.678 61.422 62.100 -0.001 0.000 1.058 29 T CB 1.079 69.947 68.868 -0.001 0.000 0.988 29 T HN 0.268 nan 8.240 nan 0.000 0.539 30 L N 1.573 122.795 121.223 -0.001 0.000 2.079 30 L HA -0.023 4.317 4.340 0.000 0.000 0.210 30 L C 3.328 180.198 176.870 -0.001 0.000 1.081 30 L CA 2.104 56.944 54.840 -0.001 0.000 0.752 30 L CB -2.280 39.778 42.059 -0.001 0.000 0.896 30 L HN 1.078 nan 8.230 nan 0.000 0.433 31 A N -1.237 121.582 122.820 -0.001 0.000 1.902 31 A HA -0.239 4.081 4.320 0.000 0.000 0.217 31 A C 2.196 179.779 177.584 -0.001 0.000 1.181 31 A CA 1.757 53.793 52.037 -0.001 0.000 0.623 31 A CB -0.472 18.527 19.000 -0.001 0.000 0.818 31 A HN 0.630 nan 8.150 nan 0.000 0.443 32 E N -0.776 119.424 120.200 -0.001 0.000 2.051 32 E HA -0.184 4.166 4.350 0.000 0.000 0.192 32 E C 1.934 178.534 176.600 -0.000 0.000 0.991 32 E CA 1.252 57.652 56.400 -0.000 0.000 0.799 32 E CB -0.263 29.436 29.700 -0.000 0.000 0.748 32 E HN 0.483 nan 8.360 nan 0.000 0.449 33 L N 1.290 122.512 121.223 -0.001 0.000 2.131 33 L HA -0.146 4.194 4.340 0.000 0.000 0.210 33 L C 2.054 178.924 176.870 -0.001 0.000 1.092 33 L CA 1.608 56.448 54.840 -0.001 0.000 0.759 33 L CB -0.158 41.901 42.059 -0.001 0.000 0.903 33 L HN -0.062 nan 8.230 nan 0.000 0.435 34 R N -0.906 119.594 120.500 -0.001 0.000 2.075 34 R HA -0.090 4.250 4.340 0.000 0.000 0.232 34 R C 2.384 178.684 176.300 -0.001 0.000 1.126 34 R CA 1.534 57.634 56.100 -0.001 0.000 0.963 34 R CB -0.176 30.124 30.300 -0.001 0.000 0.858 34 R HN 0.324 nan 8.270 nan 0.000 0.435 35 R N 0.206 120.706 120.500 -0.000 0.000 2.148 35 R HA -0.013 4.327 4.340 0.000 0.000 0.223 35 R C 0.271 176.571 176.300 -0.000 0.000 1.088 35 R CA 0.095 56.195 56.100 -0.000 0.000 0.985 35 R CB -0.147 30.153 30.300 -0.000 0.000 0.880 35 R HN 0.004 nan 8.270 nan 0.000 0.451 36 L N 2.801 124.024 121.223 -0.000 0.000 2.615 36 L HA -0.031 4.309 4.340 0.000 0.000 0.271 36 L C -0.637 176.233 176.870 -0.000 0.000 1.183 36 L CA 0.371 55.211 54.840 -0.000 0.000 0.933 36 L CB 0.038 42.096 42.059 -0.000 0.000 1.199 36 L HN 0.146 nan 8.230 nan 0.000 0.487 37 D N 3.833 124.233 120.400 -0.000 0.000 2.340 37 D HA 0.652 5.292 4.640 0.000 0.000 0.243 37 D C -0.315 175.985 176.300 0.000 0.000 0.988 37 D CA -0.455 53.545 54.000 -0.000 0.000 0.959 37 D CB 1.066 41.866 40.800 -0.000 0.000 1.226 37 D HN 0.737 nan 8.370 nan 0.000 0.509 38 A N -0.381 122.439 122.820 0.000 0.000 2.561 38 A HA 0.444 4.764 4.320 0.000 0.000 0.234 38 A C 1.560 179.145 177.584 0.000 0.000 1.055 38 A CA 0.629 52.666 52.037 0.000 0.000 0.756 38 A CB -1.003 17.997 19.000 -0.000 0.000 0.986 38 A HN 1.574 nan 8.150 nan 0.000 0.505 39 G N 1.327 110.128 108.800 0.000 0.000 2.258 39 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 39 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 39 G C 0.573 175.473 174.900 0.001 0.000 1.006 39 G CA 0.435 45.536 45.100 0.000 0.000 0.620 39 G HN 1.295 nan 8.290 nan 0.000 0.511 40 T N 1.872 116.427 114.554 0.001 0.000 2.902 40 T HA 0.458 4.808 4.350 0.000 0.000 0.301 40 T C 0.648 175.349 174.700 0.001 0.000 1.012 40 T CA 0.488 62.589 62.100 0.001 0.000 1.151 40 T CB 0.904 69.773 68.868 0.001 0.000 0.946 40 T HN 0.348 nan 8.240 nan 0.000 0.542 41 I N 4.366 124.937 120.570 0.002 0.000 2.312 41 I HA 0.313 4.483 4.170 0.000 0.000 0.290 41 I C -0.190 175.928 176.117 0.002 0.000 1.008 41 I CA -0.574 60.727 61.300 0.002 0.000 1.226 41 I CB 0.868 38.869 38.000 0.002 0.000 1.371 41 I HN 0.338 nan 8.210 nan 0.000 0.468 42 L N 5.937 127.161 121.223 0.003 0.000 2.295 42 L HA 0.380 4.720 4.340 0.000 0.000 0.285 42 L C 0.356 177.228 176.870 0.004 0.000 1.035 42 L CA -0.576 54.266 54.840 0.003 0.000 0.806 42 L CB 1.304 43.364 42.059 0.002 0.000 1.214 42 L HN 0.561 nan 8.230 nan 0.000 0.426 43 E N 2.094 122.296 120.200 0.004 0.000 2.384 43 E HA 0.234 4.584 4.350 0.000 0.000 0.266 43 E C -1.162 175.441 176.600 0.005 0.000 1.012 43 E CA -0.337 56.066 56.400 0.005 0.000 0.901 43 E CB 0.927 30.629 29.700 0.004 0.000 0.967 43 E HN 0.307 nan 8.360 nan 0.000 0.435 44 V N 4.444 124.362 119.914 0.007 0.000 2.483 44 V HA 0.349 4.469 4.120 0.000 0.000 0.295 44 V C 0.051 176.149 176.094 0.008 0.000 1.035 44 V CA -0.746 61.559 62.300 0.008 0.000 0.896 44 V CB 1.851 33.680 31.823 0.011 0.000 0.986 44 V HN 0.814 nan 8.190 nan 0.000 0.447 45 T N 2.099 116.657 114.554 0.006 0.000 2.945 45 T HA 0.705 5.055 4.350 0.000 0.000 0.286 45 T C 1.065 175.768 174.700 0.004 0.000 1.025 45 T CA 0.377 62.479 62.100 0.004 0.000 1.039 45 T CB 1.569 70.438 68.868 0.001 0.000 1.068 45 T HN 1.337 nan 8.240 nan 0.000 0.497 46 G N 0.467 109.268 108.800 0.000 0.000 2.345 46 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 46 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 46 G C 0.169 175.067 174.900 -0.003 0.000 1.058 46 G CA 0.173 45.272 45.100 -0.002 0.000 0.632 46 G HN 1.545 nan 8.290 nan 0.000 0.508 47 I N -0.712 119.862 120.570 0.008 0.000 2.828 47 I HA 0.940 5.110 4.170 0.000 0.000 0.302 47 I C 0.302 176.436 176.117 0.029 0.000 1.101 47 I CA -0.518 60.792 61.300 0.016 0.000 1.031 47 I CB 1.030 39.063 38.000 0.054 0.000 1.231 47 I HN 1.411 nan 8.210 nan 0.000 0.427 48 S N 1.316 117.040 115.700 0.039 0.000 2.672 48 S HA 0.770 5.240 4.470 0.000 0.000 0.276 48 S C -2.729 171.975 174.600 0.174 0.000 1.207 48 S CA -1.233 57.018 58.200 0.086 0.000 1.002 48 S CB 0.512 63.751 63.200 0.066 0.000 0.998 48 S HN 0.809 nan 8.310 nan 0.000 0.542 49 P HA 0.281 nan 4.420 nan 0.000 0.266 49 P C 1.048 178.383 177.300 0.057 0.000 1.193 49 P CA 1.248 64.393 63.100 0.076 0.000 0.770 49 P CB 0.065 31.790 31.700 0.042 0.000 0.836 50 G N 0.189 108.967 108.800 -0.036 0.000 2.176 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 50 G C 0.180 174.867 174.900 -0.355 0.000 0.979 50 G CA -0.250 44.733 45.100 -0.194 0.000 0.641 50 G HN 0.683 nan 8.290 nan 0.000 0.530 51 H N 0.103 119.174 119.070 0.002 0.000 2.616 51 H HA 0.812 5.367 4.556 -0.000 0.000 0.353 51 H C 0.208 175.538 175.328 0.003 0.000 1.170 51 H CA 0.194 56.243 56.048 0.002 0.000 1.212 51 H CB 2.065 31.829 29.762 0.002 0.000 1.653 51 H HN 0.868 nan 8.280 nan 0.000 0.537 52 A N 0.878 123.776 122.820 0.130 0.000 2.604 52 A HA 0.483 4.803 4.320 0.000 0.000 0.295 52 A C -0.445 177.178 177.584 0.064 0.000 1.067 52 A CA -0.718 51.362 52.037 0.072 0.000 0.683 52 A CB 1.276 20.299 19.000 0.038 0.000 1.281 52 A HN 0.676 nan 8.150 nan 0.000 0.407 53 T N -0.568 114.012 114.554 0.044 0.000 2.902 53 T HA 0.613 4.963 4.350 0.000 0.000 0.283 53 T C -0.428 174.291 174.700 0.031 0.000 1.009 53 T CA -0.559 61.562 62.100 0.036 0.000 1.051 53 T CB 1.143 70.027 68.868 0.027 0.000 0.999 53 T HN 0.942 nan 8.240 nan 0.000 0.474 54 L N 2.279 123.521 121.223 0.031 0.000 2.276 54 L HA 0.590 4.930 4.340 0.000 0.000 0.286 54 L C -0.850 176.043 176.870 0.040 0.000 1.061 54 L CA -0.335 54.524 54.840 0.033 0.000 0.807 54 L CB 0.067 42.145 42.059 0.031 0.000 1.177 54 L HN 0.979 nan 8.230 nan 0.000 0.429 55 C N 4.410 123.736 119.300 0.044 0.000 2.547 55 C HA 0.407 4.867 4.460 0.000 0.000 0.313 55 C C -0.612 174.428 174.990 0.084 0.000 1.191 55 C CA -0.832 58.217 59.018 0.052 0.000 1.474 55 C CB 1.244 28.998 27.740 0.023 0.000 2.081 55 C HN 0.754 nan 8.230 nan 0.000 0.476 56 H N 1.950 121.022 119.070 0.004 0.000 2.638 56 H HA 0.473 5.029 4.556 0.000 0.000 0.303 56 H C 0.734 176.064 175.328 0.003 0.000 1.034 56 H CA 1.131 57.180 56.048 0.003 0.000 1.225 56 H CB 0.816 30.579 29.762 0.003 0.000 1.394 56 H HN 1.048 nan 8.280 nan 0.000 0.477 57 G N 5.379 113.948 108.800 -0.385 0.000 2.565 57 G HA2 -0.369 3.591 3.960 0.000 0.000 0.295 57 G HA3 -0.369 3.591 3.960 0.000 0.000 0.295 57 G C 0.558 175.393 174.900 -0.108 0.000 1.165 57 G CA 0.694 45.635 45.100 -0.265 0.000 0.977 57 G HN 0.556 nan 8.290 nan 0.000 0.546 58 E N 1.787 121.947 120.200 -0.067 0.000 2.465 58 E HA 0.295 4.645 4.350 0.000 0.000 0.195 58 E C 0.828 177.428 176.600 0.000 0.000 1.028 58 E CA 0.185 56.570 56.400 -0.026 0.000 0.899 58 E CB 0.431 30.118 29.700 -0.021 0.000 1.032 58 E HN 0.523 nan 8.360 nan 0.000 0.468 59 Q N 0.430 120.242 119.800 0.019 0.000 2.296 59 Q HA 0.291 4.631 4.340 0.000 0.000 0.257 59 Q C -0.570 175.462 176.000 0.053 0.000 0.942 59 Q CA -0.561 55.271 55.803 0.048 0.000 0.939 59 Q CB 2.168 30.957 28.738 0.086 0.000 1.198 59 Q HN -0.058 nan 8.270 nan 0.000 0.429 60 V N 3.796 123.732 119.914 0.036 0.000 2.521 60 V HA -0.010 4.110 4.120 0.000 0.000 0.286 60 V C 1.048 177.163 176.094 0.035 0.000 1.034 60 V CA 0.189 62.509 62.300 0.033 0.000 1.045 60 V CB 0.846 32.682 31.823 0.021 0.000 0.974 60 V HN 0.783 nan 8.190 nan 0.000 0.480 61 V N 1.676 121.613 119.914 0.038 0.000 3.645 61 V HA 0.802 4.922 4.120 0.000 0.000 0.275 61 V C 0.509 176.615 176.094 0.021 0.000 1.356 61 V CA 0.622 62.940 62.300 0.029 0.000 1.051 61 V CB 0.084 31.925 31.823 0.030 0.000 0.828 61 V HN 0.958 nan 8.190 nan 0.000 0.441 62 A N -0.216 122.619 122.820 0.024 0.000 2.608 62 A HA 0.790 5.110 4.320 0.000 0.000 0.292 62 A C -1.207 176.392 177.584 0.026 0.000 1.066 62 A CA -0.655 51.395 52.037 0.022 0.000 0.676 62 A CB 1.484 20.497 19.000 0.021 0.000 1.277 62 A HN 0.362 nan 8.150 nan 0.000 0.413 63 E N -0.421 119.796 120.200 0.028 0.000 2.277 63 E HA 0.709 5.059 4.350 0.000 0.000 0.266 63 E C 0.022 176.652 176.600 0.051 0.000 0.901 63 E CA -0.610 55.814 56.400 0.039 0.000 0.782 63 E CB 2.515 32.233 29.700 0.030 0.000 1.228 63 E HN 1.157 nan 8.360 nan 0.000 0.424 64 G N 0.824 109.670 108.800 0.077 0.000 2.548 64 G HA2 0.317 4.277 3.960 0.000 0.000 0.301 64 G HA3 0.317 4.277 3.960 0.000 0.000 0.301 64 G C -1.484 173.475 174.900 0.098 0.000 1.349 64 G CA -0.621 44.523 45.100 0.075 0.000 0.792 64 G HN 0.390 nan 8.290 nan 0.000 0.481 65 E N -0.277 119.938 120.200 0.025 0.000 2.199 65 E HA 0.456 4.806 4.350 0.000 0.000 0.269 65 E C -0.423 176.131 176.600 -0.075 0.000 0.899 65 E CA -0.583 55.767 56.400 -0.084 0.000 0.772 65 E CB 1.965 31.606 29.700 -0.099 0.000 1.155 65 E HN 0.318 nan 8.360 nan 0.000 0.408 66 L N 4.138 125.298 121.223 -0.106 0.000 2.361 66 L HA 0.228 4.568 4.340 0.000 0.000 0.278 66 L C 0.062 176.893 176.870 -0.065 0.000 1.113 66 L CA -0.393 54.408 54.840 -0.065 0.000 0.849 66 L CB 0.156 42.182 42.059 -0.056 0.000 1.155 66 L HN 0.277 nan 8.230 nan 0.000 0.452 67 V N -0.612 119.277 119.914 -0.041 0.000 3.074 67 V HA 0.540 4.660 4.120 0.000 0.000 0.314 67 V C -0.741 175.339 176.094 -0.023 0.000 1.117 67 V CA -0.935 61.345 62.300 -0.033 0.000 1.014 67 V CB 2.366 34.173 31.823 -0.027 0.000 1.057 67 V HN 0.648 nan 8.190 nan 0.000 0.438 68 D N 1.222 121.610 120.400 -0.020 0.000 2.280 68 D HA 0.456 5.096 4.640 0.000 0.000 0.236 68 D C -1.063 175.230 176.300 -0.011 0.000 1.082 68 D CA -0.137 53.854 54.000 -0.014 0.000 0.834 68 D CB 2.026 42.818 40.800 -0.014 0.000 1.100 68 D HN 0.496 nan 8.370 nan 0.000 0.486 69 V N 4.813 124.722 119.914 -0.009 0.000 2.257 69 V HA 0.120 4.240 4.120 0.000 0.000 0.269 69 V C 0.356 176.447 176.094 -0.005 0.000 1.040 69 V CA -0.523 61.773 62.300 -0.007 0.000 0.813 69 V CB 0.387 32.207 31.823 -0.005 0.000 1.065 69 V HN 0.727 nan 8.190 nan 0.000 0.457 70 E N 3.299 123.496 120.200 -0.005 0.000 2.440 70 E HA -0.304 4.046 4.350 0.000 0.000 0.246 70 E C 1.322 177.919 176.600 -0.004 0.000 1.165 70 E CA 0.669 57.067 56.400 -0.004 0.000 0.726 70 E CB -1.270 28.428 29.700 -0.003 0.000 1.271 70 E HN 1.327 nan 8.360 nan 0.000 0.397 71 G N -0.476 108.321 108.800 -0.005 0.000 2.213 71 G HA2 -0.326 3.634 3.960 0.000 0.000 0.226 71 G HA3 -0.326 3.634 3.960 0.000 0.000 0.226 71 G C 0.300 175.198 174.900 -0.005 0.000 0.992 71 G CA 0.198 45.295 45.100 -0.005 0.000 0.632 71 G HN 0.251 nan 8.290 nan 0.000 0.511 72 R N -0.388 120.110 120.500 -0.005 0.000 2.532 72 R HA 0.673 5.013 4.340 0.000 0.000 0.272 72 R C -0.193 176.104 176.300 -0.006 0.000 1.032 72 R CA -0.897 55.200 56.100 -0.004 0.000 1.089 72 R CB 1.356 31.654 30.300 -0.003 0.000 1.098 72 R HN 0.174 nan 8.270 nan 0.000 0.526 73 L N 0.955 122.175 121.223 -0.005 0.000 2.331 73 L HA 0.387 4.727 4.340 0.000 0.000 0.278 73 L C -0.039 176.827 176.870 -0.006 0.000 1.106 73 L CA 0.581 55.417 54.840 -0.007 0.000 0.824 73 L CB 1.195 43.251 42.059 -0.005 0.000 1.142 73 L HN 0.733 nan 8.230 nan 0.000 0.443 74 G N 4.537 113.332 108.800 -0.009 0.000 2.453 74 G HA2 0.555 4.515 3.960 0.000 0.000 0.323 74 G HA3 0.555 4.515 3.960 0.000 0.000 0.323 74 G C -1.885 173.010 174.900 -0.008 0.000 1.198 74 G CA -0.631 44.465 45.100 -0.007 0.000 0.959 74 G HN 0.624 nan 8.290 nan 0.000 0.482 75 L N 0.633 121.854 121.223 -0.003 0.000 2.294 75 L HA 0.485 4.825 4.340 0.000 0.000 0.283 75 L C 0.188 177.059 176.870 0.001 0.000 1.015 75 L CA -0.631 54.208 54.840 -0.001 0.000 0.831 75 L CB 1.702 43.766 42.059 0.007 0.000 1.217 75 L HN 0.570 nan 8.230 nan 0.000 0.420 76 Q N 5.172 124.970 119.800 -0.003 0.000 2.337 76 Q HA 0.313 4.653 4.340 0.000 0.000 0.255 76 Q C -0.510 175.498 176.000 0.013 0.000 0.997 76 Q CA -0.604 55.200 55.803 0.002 0.000 0.925 76 Q CB 0.566 29.302 28.738 -0.004 0.000 1.212 76 Q HN 0.578 nan 8.270 nan 0.000 0.436 77 I N 4.428 125.007 120.570 0.015 0.000 2.668 77 I HA -0.076 4.094 4.170 0.000 0.000 0.285 77 I C 1.443 177.574 176.117 0.025 0.000 1.168 77 I CA 0.656 61.968 61.300 0.021 0.000 1.424 77 I CB 0.402 38.411 38.000 0.015 0.000 1.377 77 I HN 0.811 nan 8.210 nan 0.000 0.560 78 T N 3.580 118.155 114.554 0.035 0.000 3.023 78 T HA 0.173 4.523 4.350 0.000 0.000 0.249 78 T C 0.829 175.543 174.700 0.025 0.000 1.050 78 T CA -0.117 62.004 62.100 0.035 0.000 1.088 78 T CB 0.636 69.537 68.868 0.056 0.000 0.946 78 T HN 0.622 nan 8.240 nan 0.000 0.480 79 R N 0.113 120.626 120.500 0.022 0.000 2.594 79 R HA 0.492 4.832 4.340 0.000 0.000 0.265 79 R C -2.003 174.306 176.300 0.014 0.000 1.070 79 R CA -0.839 55.270 56.100 0.015 0.000 0.909 79 R CB 1.288 31.596 30.300 0.012 0.000 1.243 79 R HN 0.052 nan 8.270 nan 0.000 0.455 80 L N 4.227 125.456 121.223 0.010 0.000 2.289 80 L HA 0.478 4.818 4.340 0.000 0.000 0.285 80 L C 0.230 177.105 176.870 0.008 0.000 1.049 80 L CA -0.476 54.370 54.840 0.009 0.000 0.804 80 L CB 1.334 43.397 42.059 0.006 0.000 1.195 80 L HN 0.457 nan 8.230 nan 0.000 0.428 81 V N 0.000 119.919 119.914 0.009 0.000 2.409 81 V HA 0.000 4.120 4.120 0.000 0.000 0.244 81 V CA 0.000 62.305 62.300 0.008 0.000 1.235 81 V CB 0.000 31.829 31.823 0.011 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556