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 2pln_1_A DATA FIRST_RESID -3 DATA SEQUENCE PRGSXRVLLI EKNSVLGGEI EKGLNVKGFX ADVTESLEDG EYLXDIRNYD DATA SEQUENCE LVXVSDKNAL SFVSRIKEKH SSIVVLVSSD NPTSEEEVHA FEQGADDYIA DATA SEQUENCE KPYRSIKALV ARIEARLR 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.230 177.300 -0.116 0.000 1.155 -3 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 -3 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 -2 R N 1.713 122.152 120.500 -0.101 0.000 2.502 -2 R HA 0.352 4.691 4.340 -0.000 0.000 0.292 -2 R C 0.957 177.208 176.300 -0.081 0.000 0.998 -2 R CA 1.756 57.793 56.100 -0.104 0.000 1.056 -2 R CB -0.449 29.808 30.300 -0.071 0.000 0.939 -2 R HN 0.899 nan 8.270 nan 0.000 0.411 -1 G N 2.956 111.703 108.800 -0.088 0.000 2.162 -1 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 -1 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 -1 G C 0.135 175.014 174.900 -0.035 0.000 0.976 -1 G CA 0.557 45.632 45.100 -0.041 0.000 0.655 -1 G HN 0.896 nan 8.290 nan 0.000 0.533 3 V N 4.785 124.849 119.914 0.250 0.000 2.495 3 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 3 V C -0.457 175.668 176.094 0.051 0.000 1.031 3 V CA -0.865 61.505 62.300 0.116 0.000 0.871 3 V CB 1.639 33.433 31.823 -0.048 0.000 0.988 3 V HN 0.583 nan 8.190 nan 0.000 0.432 4 L N 6.404 127.478 121.223 -0.247 0.000 2.289 4 L HA 0.608 4.948 4.340 -0.000 0.000 0.285 4 L C -0.761 175.970 176.870 -0.232 0.000 1.049 4 L CA 0.162 54.720 54.840 -0.471 0.000 0.804 4 L CB 1.031 42.473 42.059 -1.028 0.000 1.195 4 L HN 0.549 nan 8.230 nan 0.000 0.428 5 L N 6.909 128.038 121.223 -0.158 0.000 2.316 5 L HA 0.489 4.829 4.340 -0.000 0.000 0.280 5 L C -0.624 176.182 176.870 -0.107 0.000 1.006 5 L CA -0.377 54.396 54.840 -0.111 0.000 0.836 5 L CB 1.441 43.453 42.059 -0.079 0.000 1.221 5 L HN 0.541 nan 8.230 nan 0.000 0.418 6 I N 3.606 124.105 120.570 -0.118 0.000 2.291 6 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 6 I C -0.217 175.841 176.117 -0.099 0.000 1.050 6 I CA -0.016 61.204 61.300 -0.133 0.000 1.245 6 I CB 0.985 38.851 38.000 -0.224 0.000 1.405 6 I HN 0.525 nan 8.210 nan 0.000 0.478 7 E N 6.109 126.266 120.200 -0.072 0.000 2.349 7 E HA 0.145 4.495 4.350 -0.000 0.000 0.290 7 E C -0.054 176.523 176.600 -0.039 0.000 0.901 7 E CA -0.576 55.798 56.400 -0.044 0.000 0.800 7 E CB 1.409 31.099 29.700 -0.018 0.000 1.303 7 E HN 0.416 nan 8.360 nan 0.000 0.397 8 K N 3.442 123.817 120.400 -0.041 0.000 2.148 8 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 8 K C 0.065 176.650 176.600 -0.024 0.000 1.050 8 K CA 0.670 56.936 56.287 -0.036 0.000 0.942 8 K CB 0.029 32.505 32.500 -0.039 0.000 0.724 8 K HN 0.525 nan 8.250 nan 0.000 0.446 9 N N 0.791 119.480 118.700 -0.018 0.000 2.439 9 N HA -0.024 4.716 4.740 -0.000 0.000 0.243 9 N C 0.742 176.250 175.510 -0.004 0.000 1.088 9 N CA -0.228 52.816 53.050 -0.011 0.000 0.940 9 N CB 0.942 39.424 38.487 -0.008 0.000 1.180 9 N HN 0.161 nan 8.380 nan 0.000 0.505 10 S N 2.217 117.913 115.700 -0.006 0.000 2.402 10 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 10 S C 1.689 176.289 174.600 0.001 0.000 1.021 10 S CA 0.668 58.866 58.200 -0.003 0.000 0.974 10 S CB -0.165 63.033 63.200 -0.004 0.000 0.800 10 S HN 0.358 nan 8.310 nan 0.000 0.484 11 V N 1.769 121.684 119.914 0.003 0.000 2.295 11 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 11 V C 2.520 178.621 176.094 0.012 0.000 1.049 11 V CA 1.775 64.079 62.300 0.006 0.000 1.024 11 V CB -0.894 30.931 31.823 0.005 0.000 0.648 11 V HN 0.491 nan 8.190 nan 0.000 0.447 12 L N 1.430 122.663 121.223 0.018 0.000 2.046 12 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 12 L C 2.344 179.230 176.870 0.026 0.000 1.077 12 L CA 2.465 57.327 54.840 0.036 0.000 0.747 12 L CB -1.428 40.666 42.059 0.058 0.000 0.896 12 L HN 0.273 nan 8.230 nan 0.000 0.432 13 G N -1.061 107.748 108.800 0.014 0.000 2.440 13 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 13 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 13 G C 1.535 176.431 174.900 -0.006 0.000 1.154 13 G CA 0.626 45.725 45.100 -0.001 0.000 0.767 13 G HN 0.609 nan 8.290 nan 0.000 0.552 14 G N 0.594 109.394 108.800 0.000 0.000 2.440 14 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 14 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 14 G C 1.615 176.515 174.900 -0.000 0.000 1.154 14 G CA 1.161 46.262 45.100 0.002 0.000 0.767 14 G HN 0.525 nan 8.290 nan 0.000 0.552 15 E N -0.087 120.113 120.200 0.001 0.000 2.110 15 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 15 E C 2.498 179.086 176.600 -0.019 0.000 0.988 15 E CA 0.715 57.114 56.400 -0.002 0.000 0.804 15 E CB -0.131 29.573 29.700 0.008 0.000 0.745 15 E HN 0.543 nan 8.360 nan 0.000 0.458 16 I N 0.766 121.315 120.570 -0.035 0.000 2.233 16 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 16 I C 2.623 178.708 176.117 -0.053 0.000 1.093 16 I CA 1.003 62.257 61.300 -0.077 0.000 1.380 16 I CB -0.258 37.669 38.000 -0.123 0.000 1.067 16 I HN 0.113 nan 8.210 nan 0.000 0.413 17 E N 1.823 122.005 120.200 -0.029 0.000 2.070 17 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 17 E C 2.230 178.838 176.600 0.013 0.000 1.004 17 E CA 1.856 58.254 56.400 -0.004 0.000 0.805 17 E CB -0.046 29.659 29.700 0.007 0.000 0.744 17 E HN 0.314 nan 8.360 nan 0.000 0.451 18 K N -0.420 119.985 120.400 0.009 0.000 2.063 18 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 18 K C 2.132 178.743 176.600 0.019 0.000 1.048 18 K CA 1.545 57.842 56.287 0.016 0.000 0.928 18 K CB -0.444 32.062 32.500 0.010 0.000 0.713 18 K HN 0.251 nan 8.250 nan 0.000 0.442 19 G N 1.201 110.004 108.800 0.005 0.000 2.418 19 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 19 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 19 G C 1.477 176.398 174.900 0.035 0.000 1.158 19 G CA 0.845 45.948 45.100 0.006 0.000 0.771 19 G HN 0.229 nan 8.290 nan 0.000 0.545 20 L N 0.404 121.645 121.223 0.031 0.000 2.056 20 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 20 L C 2.689 179.685 176.870 0.209 0.000 1.078 20 L CA 0.740 55.644 54.840 0.106 0.000 0.749 20 L CB -0.441 41.631 42.059 0.021 0.000 0.901 20 L HN 0.094 nan 8.230 nan 0.000 0.433 21 N N -0.063 118.710 118.700 0.121 0.000 2.137 21 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 21 N C 1.881 177.435 175.510 0.073 0.000 1.017 21 N CA 1.206 54.313 53.050 0.095 0.000 0.859 21 N CB -0.586 37.934 38.487 0.055 0.000 1.002 21 N HN 0.096 nan 8.380 nan 0.000 0.428 22 V N 1.143 121.098 119.914 0.069 0.000 2.380 22 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 22 V C 1.791 177.914 176.094 0.047 0.000 1.063 22 V CA 1.505 63.834 62.300 0.049 0.000 1.055 22 V CB -0.241 31.608 31.823 0.043 0.000 0.657 22 V HN 0.274 nan 8.190 nan 0.000 0.455 23 K N -0.465 119.993 120.400 0.097 0.000 2.437 23 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 23 K C 1.389 177.900 176.600 -0.149 0.000 1.024 23 K CA 0.755 57.072 56.287 0.050 0.000 1.148 23 K CB 0.286 32.926 32.500 0.233 0.000 0.860 23 K HN 0.585 nan 8.250 nan 0.000 0.515 24 G N 1.054 109.796 108.800 -0.098 0.000 2.157 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 24 G C 0.111 174.870 174.900 -0.234 0.000 0.979 24 G CA -0.212 44.777 45.100 -0.185 0.000 0.650 24 G HN 0.203 nan 8.290 nan 0.000 0.529 28 D N 1.368 121.843 120.400 0.125 0.000 2.278 28 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 28 D C -0.434 175.879 176.300 0.023 0.000 1.052 28 D CA -0.070 53.989 54.000 0.098 0.000 0.834 28 D CB 2.151 43.063 40.800 0.187 0.000 1.194 28 D HN 0.279 nan 8.370 nan 0.000 0.481 29 V N 1.697 121.620 119.914 0.014 0.000 2.427 29 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 29 V C 0.511 176.599 176.094 -0.010 0.000 1.034 29 V CA -0.305 61.988 62.300 -0.012 0.000 0.893 29 V CB 1.749 33.566 31.823 -0.009 0.000 0.982 29 V HN 0.549 nan 8.190 nan 0.000 0.452 30 T N 2.301 116.836 114.554 -0.031 0.000 2.893 30 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 30 T C 0.602 175.276 174.700 -0.043 0.000 1.027 30 T CA -0.565 61.519 62.100 -0.026 0.000 0.988 30 T CB 1.780 70.637 68.868 -0.018 0.000 1.043 30 T HN 0.835 nan 8.240 nan 0.000 0.461 31 E N 1.945 122.125 120.200 -0.035 0.000 2.478 31 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 31 E C 0.532 177.099 176.600 -0.055 0.000 1.045 31 E CA -0.054 56.321 56.400 -0.043 0.000 0.868 31 E CB 0.153 29.835 29.700 -0.029 0.000 0.885 31 E HN 0.312 nan 8.360 nan 0.000 0.505 32 S N 0.719 116.386 115.700 -0.055 0.000 2.498 32 S HA 0.317 4.787 4.470 -0.000 0.000 0.317 32 S C 0.572 175.119 174.600 -0.089 0.000 1.090 32 S CA -0.805 57.359 58.200 -0.059 0.000 1.089 32 S CB 1.383 64.564 63.200 -0.032 0.000 0.997 32 S HN 0.254 nan 8.310 nan 0.000 0.470 33 L N 4.920 126.063 121.223 -0.132 0.000 2.093 33 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 33 L C 2.657 179.469 176.870 -0.096 0.000 1.085 33 L CA 2.095 56.801 54.840 -0.223 0.000 0.755 33 L CB -0.465 41.412 42.059 -0.304 0.000 0.904 33 L HN 0.963 nan 8.230 nan 0.000 0.435 34 E N -0.655 119.530 120.200 -0.025 0.000 2.077 34 E HA -0.319 4.031 4.350 -0.000 0.000 0.193 34 E C 1.619 178.272 176.600 0.089 0.000 0.989 34 E CA 1.632 58.059 56.400 0.046 0.000 0.800 34 E CB -0.541 29.175 29.700 0.027 0.000 0.746 34 E HN 0.560 nan 8.360 nan 0.000 0.452 35 D N 1.027 121.459 120.400 0.053 0.000 2.092 35 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 35 D C 2.159 178.549 176.300 0.150 0.000 0.994 35 D CA 2.242 56.300 54.000 0.097 0.000 0.828 35 D CB -0.653 40.174 40.800 0.045 0.000 0.963 35 D HN 0.291 nan 8.370 nan 0.000 0.450 36 G N 0.073 108.910 108.800 0.061 0.000 2.446 36 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 36 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 36 G C 1.573 176.565 174.900 0.154 0.000 1.168 36 G CA 0.966 46.092 45.100 0.042 0.000 0.771 36 G HN 0.422 nan 8.290 nan 0.000 0.551 37 E N -0.773 119.576 120.200 0.249 0.000 2.077 37 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 37 E C 2.064 178.813 176.600 0.249 0.000 0.989 37 E CA 1.000 57.606 56.400 0.344 0.000 0.800 37 E CB -0.282 29.645 29.700 0.380 0.000 0.746 37 E HN 0.566 nan 8.360 nan 0.000 0.452 38 Y N 1.268 121.646 120.300 0.130 0.000 2.145 38 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 38 Y C 0.959 176.931 175.900 0.120 0.000 1.145 38 Y CA 0.990 59.157 58.100 0.110 0.000 1.148 38 Y CB -0.236 38.272 38.460 0.078 0.000 0.981 38 Y HN -0.074 nan 8.280 nan 0.000 0.507 42 I N -2.124 118.305 120.570 -0.235 0.000 4.070 42 I HA 0.409 4.579 4.170 -0.000 0.000 0.328 42 I C 0.309 176.341 176.117 -0.142 0.000 1.298 42 I CA 0.041 61.219 61.300 -0.202 0.000 1.173 42 I CB 0.551 38.374 38.000 -0.295 0.000 1.051 42 I HN -0.308 nan 8.210 nan 0.000 0.409 43 R N 1.398 121.802 120.500 -0.160 0.000 2.854 43 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 43 R C -1.056 175.047 176.300 -0.328 0.000 0.994 43 R CA -0.851 55.089 56.100 -0.267 0.000 0.945 43 R CB 1.147 31.195 30.300 -0.419 0.000 1.194 43 R HN 0.017 nan 8.270 nan 0.000 0.476 44 N N 1.891 120.381 118.700 -0.350 0.000 2.485 44 N HA 0.206 4.946 4.740 -0.000 0.000 0.243 44 N C -1.276 174.025 175.510 -0.348 0.000 0.987 44 N CA -0.046 52.855 53.050 -0.250 0.000 0.940 44 N CB 0.690 39.098 38.487 -0.132 0.000 1.122 44 N HN 0.350 nan 8.380 nan 0.000 0.509 45 Y N 0.217 120.474 120.300 -0.071 0.000 2.376 45 Y HA 0.246 4.795 4.550 -0.000 0.000 0.325 45 Y C 1.574 177.456 175.900 -0.030 0.000 1.199 45 Y CA -0.595 57.478 58.100 -0.045 0.000 1.206 45 Y CB 1.415 39.839 38.460 -0.060 0.000 1.229 45 Y HN 0.389 nan 8.280 nan 0.000 0.480 46 D N 1.249 121.752 120.400 0.171 0.000 2.301 46 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 46 D C -0.329 176.022 176.300 0.085 0.000 0.979 46 D CA 0.844 54.909 54.000 0.108 0.000 0.874 46 D CB 0.978 41.847 40.800 0.116 0.000 0.968 46 D HN 0.325 nan 8.370 nan 0.000 0.510 47 L N 0.531 121.805 121.223 0.084 0.000 2.505 47 L HA 0.403 4.743 4.340 -0.000 0.000 0.259 47 L C -1.546 175.308 176.870 -0.026 0.000 0.952 47 L CA -0.585 54.265 54.840 0.016 0.000 0.840 47 L CB 2.674 44.715 42.059 -0.029 0.000 1.358 47 L HN -0.283 nan 8.230 nan 0.000 0.409 51 S N 5.213 120.862 115.700 -0.085 0.000 2.640 51 S HA 0.822 5.292 4.470 -0.000 0.000 0.320 51 S C -0.927 173.614 174.600 -0.097 0.000 1.097 51 S CA -0.436 57.718 58.200 -0.076 0.000 1.092 51 S CB 1.331 64.496 63.200 -0.058 0.000 0.988 51 S HN 1.002 nan 8.310 nan 0.000 0.470 52 D N 0.592 120.938 120.400 -0.089 0.000 2.683 52 D HA 0.254 4.894 4.640 -0.000 0.000 0.246 52 D C 0.459 176.728 176.300 -0.052 0.000 1.238 52 D CA -0.601 53.345 54.000 -0.091 0.000 0.759 52 D CB 1.009 41.717 40.800 -0.153 0.000 1.349 52 D HN 0.180 nan 8.370 nan 0.000 0.426 53 K N 0.233 120.609 120.400 -0.040 0.000 2.097 53 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 53 K C 0.466 177.065 176.600 -0.002 0.000 1.049 53 K CA 0.786 57.064 56.287 -0.015 0.000 0.933 53 K CB -0.070 32.421 32.500 -0.014 0.000 0.717 53 K HN 0.323 nan 8.250 nan 0.000 0.442 54 N N 0.627 119.320 118.700 -0.012 0.000 2.378 54 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 54 N C 0.608 176.140 175.510 0.037 0.000 1.137 54 N CA 0.063 53.120 53.050 0.012 0.000 0.862 54 N CB 0.889 39.382 38.487 0.009 0.000 1.116 54 N HN 0.133 nan 8.380 nan 0.000 0.499 55 A N 0.597 123.437 122.820 0.032 0.000 1.930 55 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 55 A C 2.093 179.783 177.584 0.177 0.000 1.175 55 A CA 0.757 52.840 52.037 0.078 0.000 0.627 55 A CB -0.163 18.867 19.000 0.050 0.000 0.815 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 L N 0.646 121.937 121.223 0.113 0.000 2.056 56 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 56 L C 3.005 179.924 176.870 0.081 0.000 1.078 56 L CA 2.311 57.205 54.840 0.089 0.000 0.749 56 L CB -1.586 40.500 42.059 0.045 0.000 0.901 56 L HN 0.654 nan 8.230 nan 0.000 0.433 57 S N -0.207 115.542 115.700 0.082 0.000 2.382 57 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 57 S C 2.038 176.705 174.600 0.111 0.000 1.027 57 S CA 0.975 59.217 58.200 0.069 0.000 0.991 57 S CB -1.137 62.098 63.200 0.058 0.000 0.823 57 S HN 0.387 nan 8.310 nan 0.000 0.469 58 F N 2.767 122.720 119.950 0.005 0.000 2.126 58 F HA -0.091 4.436 4.527 0.000 0.000 0.299 58 F C 2.143 177.952 175.800 0.016 0.000 1.096 58 F CA 1.400 59.408 58.000 0.013 0.000 1.255 58 F CB -0.451 38.554 39.000 0.009 0.000 0.997 58 F HN 0.058 nan 8.300 nan 0.000 0.479 59 V N -0.416 119.525 119.914 0.046 0.000 2.255 59 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 59 V C 2.665 178.688 176.094 -0.118 0.000 1.051 59 V CA 2.172 64.432 62.300 -0.067 0.000 1.018 59 V CB -1.134 30.717 31.823 0.046 0.000 0.641 59 V HN 0.530 nan 8.190 nan 0.000 0.445 60 S N -0.753 114.913 115.700 -0.056 0.000 2.368 60 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 60 S C 2.172 176.721 174.600 -0.085 0.000 1.030 60 S CA 1.594 59.762 58.200 -0.053 0.000 0.999 60 S CB -0.264 62.920 63.200 -0.027 0.000 0.844 60 S HN 0.532 nan 8.310 nan 0.000 0.459 61 R N 0.201 120.637 120.500 -0.106 0.000 2.081 61 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 61 R C 2.139 178.345 176.300 -0.157 0.000 1.131 61 R CA 1.542 57.575 56.100 -0.112 0.000 0.960 61 R CB -0.380 29.872 30.300 -0.080 0.000 0.856 61 R HN 0.419 nan 8.270 nan 0.000 0.436 62 I N 1.034 121.444 120.570 -0.267 0.000 2.286 62 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 62 I C 1.984 178.045 176.117 -0.093 0.000 1.104 62 I CA 1.197 62.375 61.300 -0.202 0.000 1.397 62 I CB -0.740 36.992 38.000 -0.447 0.000 1.072 62 I HN -0.007 nan 8.210 nan 0.000 0.417 63 K N 1.243 121.581 120.400 -0.104 0.000 2.147 63 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 63 K C 1.864 178.437 176.600 -0.045 0.000 1.049 63 K CA 1.281 57.539 56.287 -0.049 0.000 0.936 63 K CB -0.320 32.158 32.500 -0.035 0.000 0.722 63 K HN 0.662 nan 8.250 nan 0.000 0.446 64 E N 0.046 120.206 120.200 -0.068 0.000 2.086 64 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 64 E C 2.038 178.576 176.600 -0.103 0.000 0.975 64 E CA 0.783 57.142 56.400 -0.068 0.000 0.813 64 E CB -0.104 29.560 29.700 -0.061 0.000 0.768 64 E HN 0.087 nan 8.360 nan 0.000 0.457 65 K N -0.074 120.228 120.400 -0.164 0.000 2.137 65 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 65 K C 0.109 176.461 176.600 -0.413 0.000 1.052 65 K CA 0.923 57.017 56.287 -0.321 0.000 0.961 65 K CB 0.182 32.408 32.500 -0.456 0.000 0.741 65 K HN 0.234 nan 8.250 nan 0.000 0.452 66 H N -0.276 118.765 119.070 -0.047 0.000 2.336 66 H HA 0.142 4.698 4.556 0.000 0.000 0.230 66 H C 0.515 175.826 175.328 -0.027 0.000 1.426 66 H CA -0.409 55.620 56.048 -0.031 0.000 1.359 66 H CB 1.154 30.896 29.762 -0.032 0.000 1.555 66 H HN 0.167 nan 8.280 nan 0.000 0.512 67 S N -0.186 115.545 115.700 0.052 0.000 2.399 67 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 67 S C 2.114 176.739 174.600 0.041 0.000 1.022 67 S CA 1.213 59.431 58.200 0.030 0.000 0.983 67 S CB -0.119 63.087 63.200 0.010 0.000 0.803 67 S HN 0.572 nan 8.310 nan 0.000 0.480 68 S N 1.122 116.853 115.700 0.052 0.000 2.562 68 S HA 0.251 4.721 4.470 -0.000 0.000 0.221 68 S C 0.575 175.205 174.600 0.050 0.000 0.975 68 S CA -0.369 57.859 58.200 0.047 0.000 0.918 68 S CB -0.769 62.457 63.200 0.044 0.000 0.772 68 S HN 0.492 nan 8.310 nan 0.000 0.531 69 I N 2.666 123.271 120.570 0.058 0.000 2.496 69 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 69 I C -0.060 176.078 176.117 0.034 0.000 1.080 69 I CA -0.683 60.645 61.300 0.046 0.000 1.404 69 I CB 1.049 39.069 38.000 0.034 0.000 1.403 69 I HN -0.021 nan 8.210 nan 0.000 0.539 70 V N 7.496 127.430 119.914 0.033 0.000 2.614 70 V HA 0.135 4.255 4.120 -0.000 0.000 0.291 70 V C 0.241 176.347 176.094 0.020 0.000 1.049 70 V CA -0.310 62.008 62.300 0.030 0.000 1.038 70 V CB 1.382 33.222 31.823 0.028 0.000 0.980 70 V HN 0.408 nan 8.190 nan 0.000 0.481 71 V N 6.663 126.592 119.914 0.025 0.000 2.444 71 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 71 V C -0.295 175.817 176.094 0.030 0.000 1.022 71 V CA -0.482 61.835 62.300 0.028 0.000 0.850 71 V CB 1.595 33.428 31.823 0.017 0.000 0.992 71 V HN 0.622 nan 8.190 nan 0.000 0.426 72 L N 5.295 126.532 121.223 0.024 0.000 2.333 72 L HA 0.678 5.018 4.340 -0.000 0.000 0.280 72 L C -0.621 176.254 176.870 0.009 0.000 1.004 72 L CA -0.866 53.978 54.840 0.006 0.000 0.820 72 L CB 2.007 44.058 42.059 -0.013 0.000 1.247 72 L HN 0.309 nan 8.230 nan 0.000 0.416 73 V N 1.947 121.854 119.914 -0.011 0.000 2.394 73 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 73 V C 0.139 176.151 176.094 -0.136 0.000 1.031 73 V CA -0.227 62.064 62.300 -0.014 0.000 0.881 73 V CB 1.761 33.629 31.823 0.076 0.000 0.982 73 V HN 0.843 nan 8.190 nan 0.000 0.451 74 S N 3.821 119.445 115.700 -0.127 0.000 2.500 74 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 74 S C -0.682 173.778 174.600 -0.233 0.000 1.092 74 S CA -0.404 57.684 58.200 -0.186 0.000 1.030 74 S CB 1.746 64.967 63.200 0.036 0.000 1.031 74 S HN 0.792 nan 8.310 nan 0.000 0.483 75 S N 2.034 117.528 115.700 -0.344 0.000 2.571 75 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 75 S C -0.069 174.407 174.600 -0.208 0.000 1.128 75 S CA -0.581 57.479 58.200 -0.235 0.000 0.970 75 S CB 1.266 64.347 63.200 -0.198 0.000 1.039 75 S HN 0.879 nan 8.310 nan 0.000 0.485 76 D N 2.818 123.130 120.400 -0.147 0.000 2.355 76 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 76 D C 0.361 176.615 176.300 -0.077 0.000 1.004 76 D CA 0.384 54.307 54.000 -0.129 0.000 0.880 76 D CB -0.036 40.700 40.800 -0.108 0.000 0.911 76 D HN 0.311 nan 8.370 nan 0.000 0.528 77 N N 0.854 119.527 118.700 -0.046 0.000 2.844 77 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 77 N C -2.791 172.743 175.510 0.041 0.000 1.574 77 N CA -1.898 51.148 53.050 -0.007 0.000 0.838 77 N CB 0.846 39.334 38.487 0.002 0.000 1.177 77 N HN -0.088 nan 8.380 nan 0.000 0.495 78 P HA 0.195 nan 4.420 nan 0.000 0.276 78 P C -0.597 176.794 177.300 0.152 0.000 1.235 78 P CA 0.015 63.220 63.100 0.175 0.000 0.772 78 P CB 0.979 32.753 31.700 0.123 0.000 0.871 79 T N -2.037 112.614 114.554 0.162 0.000 2.906 79 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 79 T C 1.148 175.842 174.700 -0.010 0.000 1.075 79 T CA -0.497 61.637 62.100 0.056 0.000 1.005 79 T CB 1.402 70.284 68.868 0.023 0.000 1.136 79 T HN 0.222 nan 8.240 nan 0.000 0.498 80 S N -0.111 115.573 115.700 -0.027 0.000 2.365 80 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 80 S C 1.709 176.221 174.600 -0.146 0.000 1.039 80 S CA 2.070 60.228 58.200 -0.069 0.000 1.033 80 S CB -0.715 62.458 63.200 -0.045 0.000 0.887 80 S HN 0.814 nan 8.310 nan 0.000 0.447 81 E N 0.380 120.494 120.200 -0.144 0.000 2.058 81 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 81 E C 2.155 178.560 176.600 -0.324 0.000 0.997 81 E CA 1.543 57.797 56.400 -0.244 0.000 0.801 81 E CB -0.344 29.258 29.700 -0.163 0.000 0.746 81 E HN 0.770 nan 8.360 nan 0.000 0.450 82 E N 0.268 120.358 120.200 -0.183 0.000 2.107 82 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 82 E C 2.035 178.367 176.600 -0.448 0.000 0.982 82 E CA 0.949 57.266 56.400 -0.138 0.000 0.809 82 E CB 0.000 29.711 29.700 0.018 0.000 0.756 82 E HN 0.284 nan 8.360 nan 0.000 0.459 83 E N -0.043 119.686 120.200 -0.786 0.000 2.038 83 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 83 E C 2.070 178.449 176.600 -0.368 0.000 1.000 83 E CA 1.680 57.418 56.400 -1.104 0.000 0.803 83 E CB 0.065 29.329 29.700 -0.726 0.000 0.750 83 E HN 0.130 nan 8.360 nan 0.000 0.448 84 V N 0.629 120.423 119.914 -0.200 0.000 2.287 84 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 84 V C 2.061 178.161 176.094 0.009 0.000 1.053 84 V CA 2.453 64.720 62.300 -0.055 0.000 1.027 84 V CB -0.814 30.927 31.823 -0.137 0.000 0.646 84 V HN 0.430 nan 8.190 nan 0.000 0.447 85 H N -0.345 118.686 119.070 -0.065 0.000 2.353 85 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 85 H C 2.328 177.629 175.328 -0.045 0.000 1.090 85 H CA 1.202 57.225 56.048 -0.041 0.000 1.327 85 H CB -0.112 29.623 29.762 -0.044 0.000 1.383 85 H HN 0.475 nan 8.280 nan 0.000 0.508 86 A N 0.817 123.633 122.820 -0.005 0.000 1.877 86 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 86 A C 1.946 179.484 177.584 -0.077 0.000 1.186 86 A CA 1.485 53.472 52.037 -0.084 0.000 0.620 86 A CB -0.804 18.080 19.000 -0.193 0.000 0.822 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 F N 0.251 120.206 119.950 0.007 0.000 2.146 87 F HA -0.086 4.441 4.527 0.000 0.000 0.298 87 F C 2.449 178.263 175.800 0.022 0.000 1.096 87 F CA 1.593 59.603 58.000 0.017 0.000 1.275 87 F CB -0.584 38.412 39.000 -0.006 0.000 1.008 87 F HN 0.324 nan 8.300 nan 0.000 0.480 88 E N -0.377 119.954 120.200 0.219 0.000 2.110 88 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 88 E C 2.026 178.686 176.600 0.099 0.000 0.988 88 E CA 0.961 57.445 56.400 0.140 0.000 0.804 88 E CB -0.232 29.548 29.700 0.133 0.000 0.745 88 E HN 0.424 nan 8.360 nan 0.000 0.458 89 Q N -0.747 119.104 119.800 0.084 0.000 2.436 89 Q HA -0.045 4.295 4.340 -0.000 0.000 0.209 89 Q C 1.209 177.235 176.000 0.045 0.000 0.965 89 Q CA 1.092 56.922 55.803 0.045 0.000 0.910 89 Q CB 0.862 29.617 28.738 0.028 0.000 0.980 89 Q HN 0.477 nan 8.270 nan 0.000 0.491 90 G N -0.039 108.807 108.800 0.078 0.000 2.168 90 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.197 90 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.197 90 G C 0.260 175.210 174.900 0.084 0.000 0.997 90 G CA -0.091 45.057 45.100 0.081 0.000 0.658 90 G HN 0.537 nan 8.290 nan 0.000 0.513 91 A N 0.229 123.087 122.820 0.063 0.000 2.483 91 A HA 0.501 4.821 4.320 -0.000 0.000 0.238 91 A C 1.164 178.817 177.584 0.116 0.000 1.070 91 A CA 0.924 52.974 52.037 0.021 0.000 0.770 91 A CB 0.287 19.223 19.000 -0.106 0.000 1.008 91 A HN 0.230 nan 8.150 nan 0.000 0.497 92 D N -0.214 120.251 120.400 0.108 0.000 2.305 92 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 92 D C -0.214 176.246 176.300 0.267 0.000 0.974 92 D CA 1.041 55.153 54.000 0.186 0.000 0.871 92 D CB 0.414 41.280 40.800 0.109 0.000 0.947 92 D HN 0.611 nan 8.370 nan 0.000 0.516 93 D N -1.473 118.994 120.400 0.112 0.000 2.622 93 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 93 D C -1.832 174.394 176.300 -0.124 0.000 1.246 93 D CA -0.618 53.453 54.000 0.119 0.000 0.795 93 D CB 1.762 42.642 40.800 0.133 0.000 1.369 93 D HN -0.159 nan 8.370 nan 0.000 0.425 94 Y N 1.391 121.551 120.300 -0.234 0.000 2.354 94 Y HA 0.615 5.165 4.550 0.000 0.000 0.330 94 Y C -1.236 174.649 175.900 -0.024 0.000 1.011 94 Y CA -0.576 57.388 58.100 -0.227 0.000 1.099 94 Y CB 0.932 39.144 38.460 -0.414 0.000 1.179 94 Y HN 0.284 nan 8.280 nan 0.000 0.442 95 I N 5.877 126.208 120.570 -0.399 0.000 2.447 95 I HA 0.589 4.759 4.170 -0.000 0.000 0.287 95 I C -0.328 175.584 176.117 -0.341 0.000 1.023 95 I CA -0.988 60.202 61.300 -0.182 0.000 1.083 95 I CB 1.889 39.902 38.000 0.022 0.000 1.245 95 I HN 0.774 nan 8.210 nan 0.000 0.434 96 A N 6.620 129.301 122.820 -0.231 0.000 2.440 96 A HA 0.458 4.778 4.320 -0.000 0.000 0.251 96 A C -0.158 177.241 177.584 -0.308 0.000 1.089 96 A CA -0.184 51.706 52.037 -0.245 0.000 0.779 96 A CB 0.272 19.205 19.000 -0.111 0.000 1.022 96 A HN 0.702 nan 8.150 nan 0.000 0.492 97 K N 2.462 122.632 120.400 -0.383 0.000 2.123 97 K HA 0.488 4.808 4.320 -0.000 0.000 0.259 97 K C -2.460 173.968 176.600 -0.286 0.000 0.960 97 K CA -1.647 54.332 56.287 -0.513 0.000 0.872 97 K CB 0.956 33.141 32.500 -0.526 0.000 1.079 97 K HN 0.550 nan 8.250 nan 0.000 0.440 98 P HA 0.023 nan 4.420 nan 0.000 0.272 98 P C -0.953 176.174 177.300 -0.289 0.000 1.223 98 P CA -0.049 62.866 63.100 -0.309 0.000 0.784 98 P CB 0.308 31.923 31.700 -0.142 0.000 0.923 99 Y N 0.120 120.395 120.300 -0.041 0.000 2.457 99 Y HA 0.114 4.664 4.550 -0.001 0.000 0.341 99 Y C 2.446 178.331 175.900 -0.024 0.000 1.240 99 Y CA -0.170 57.907 58.100 -0.037 0.000 1.437 99 Y CB 0.340 38.776 38.460 -0.040 0.000 1.328 99 Y HN 0.369 nan 8.280 nan 0.000 0.588 100 R N 0.876 121.466 120.500 0.150 0.000 2.091 100 R HA -0.105 4.234 4.340 -0.000 0.000 0.238 100 R C -0.244 176.098 176.300 0.070 0.000 1.136 100 R CA 1.481 57.629 56.100 0.079 0.000 0.959 100 R CB 0.042 30.379 30.300 0.061 0.000 0.856 100 R HN 0.796 nan 8.270 nan 0.000 0.437 101 S N -2.929 112.820 115.700 0.082 0.000 2.622 101 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 101 S C 0.536 175.150 174.600 0.024 0.000 1.112 101 S CA -1.045 57.186 58.200 0.052 0.000 0.837 101 S CB 0.296 63.514 63.200 0.029 0.000 1.082 101 S HN -0.076 nan 8.310 nan 0.000 0.456 102 I N 1.799 122.371 120.570 0.003 0.000 2.208 102 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 102 I C 2.492 178.580 176.117 -0.049 0.000 1.097 102 I CA 1.672 62.944 61.300 -0.047 0.000 1.363 102 I CB -1.374 36.608 38.000 -0.030 0.000 1.051 102 I HN 0.779 nan 8.210 nan 0.000 0.413 103 K N 0.647 121.036 120.400 -0.018 0.000 2.057 103 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 103 K C 2.217 178.809 176.600 -0.014 0.000 1.049 103 K CA 1.573 57.854 56.287 -0.010 0.000 0.931 103 K CB -0.150 32.352 32.500 0.004 0.000 0.714 103 K HN 0.304 nan 8.250 nan 0.000 0.440 104 A N 1.315 124.129 122.820 -0.009 0.000 1.898 104 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 104 A C 2.063 179.628 177.584 -0.031 0.000 1.181 104 A CA 1.087 53.122 52.037 -0.004 0.000 0.620 104 A CB -0.493 18.517 19.000 0.016 0.000 0.819 104 A HN 0.247 nan 8.150 nan 0.000 0.442 105 L N 0.090 121.268 121.223 -0.075 0.000 2.046 105 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 105 L C 2.344 179.121 176.870 -0.155 0.000 1.077 105 L CA 1.996 56.736 54.840 -0.166 0.000 0.747 105 L CB -0.659 41.172 42.059 -0.379 0.000 0.896 105 L HN 0.144 nan 8.230 nan 0.000 0.432 106 V N 0.236 120.075 119.914 -0.125 0.000 2.343 106 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 106 V C 2.841 178.902 176.094 -0.056 0.000 1.051 106 V CA 1.610 63.849 62.300 -0.102 0.000 1.036 106 V CB -1.441 30.352 31.823 -0.050 0.000 0.654 106 V HN 0.626 nan 8.190 nan 0.000 0.451 107 A N 0.075 122.882 122.820 -0.022 0.000 1.908 107 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 107 A C 2.411 179.993 177.584 -0.004 0.000 1.181 107 A CA 2.188 54.228 52.037 0.005 0.000 0.627 107 A CB -0.569 18.437 19.000 0.011 0.000 0.818 107 A HN 0.521 nan 8.150 nan 0.000 0.445 108 R N -0.268 120.217 120.500 -0.024 0.000 2.066 108 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 108 R C 1.953 178.228 176.300 -0.041 0.000 1.131 108 R CA 1.716 57.805 56.100 -0.018 0.000 0.955 108 R CB -0.404 29.886 30.300 -0.018 0.000 0.851 108 R HN 0.528 nan 8.270 nan 0.000 0.432 109 I N 0.903 121.413 120.570 -0.099 0.000 2.179 109 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 109 I C 2.289 178.322 176.117 -0.141 0.000 1.088 109 I CA 1.507 62.710 61.300 -0.162 0.000 1.357 109 I CB -0.377 37.453 38.000 -0.283 0.000 1.051 109 I HN 0.343 nan 8.210 nan 0.000 0.409 110 E N 0.860 121.010 120.200 -0.084 0.000 2.049 110 E HA -0.297 4.053 4.350 -0.000 0.000 0.198 110 E C 2.327 178.973 176.600 0.077 0.000 1.007 110 E CA 1.625 58.073 56.400 0.079 0.000 0.809 110 E CB -0.205 29.578 29.700 0.139 0.000 0.749 110 E HN 0.548 nan 8.360 nan 0.000 0.450 111 A N 1.203 124.048 122.820 0.041 0.000 1.933 111 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 111 A C 1.989 179.597 177.584 0.040 0.000 1.175 111 A CA 1.049 53.111 52.037 0.042 0.000 0.628 111 A CB -0.283 18.738 19.000 0.033 0.000 0.814 111 A HN 0.048 nan 8.150 nan 0.000 0.444 112 R N -0.678 119.836 120.500 0.024 0.000 2.285 112 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 112 R C 1.090 177.412 176.300 0.035 0.000 1.068 112 R CA 0.612 56.729 56.100 0.028 0.000 1.004 112 R CB -0.464 29.844 30.300 0.012 0.000 0.873 112 R HN 0.550 nan 8.270 nan 0.000 0.467 113 L N -0.241 121.010 121.223 0.048 0.000 2.728 113 L HA 0.193 4.533 4.340 -0.000 0.000 0.238 113 L C 1.245 178.169 176.870 0.090 0.000 1.143 113 L CA -0.138 54.749 54.840 0.080 0.000 0.937 113 L CB 0.216 42.350 42.059 0.126 0.000 1.225 113 L HN -0.031 nan 8.230 nan 0.000 0.507 114 R N 0.000 120.544 120.500 0.073 0.000 2.786 114 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 114 R CA 0.000 56.138 56.100 0.064 0.000 0.921 114 R CB 0.000 30.333 30.300 0.055 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535