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 1fi8_1_E DATA FIRST_RESID 6 DATA SEQUENCE PLEKIAPYPQ AEKGMKRQVI QLTPQEDEST LKVELLIGQT LEVDCXLHRL DATA SEQUENCE GGKLENKTLE GWGYDYYVFD XXSSPIEPD 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.305 177.300 0.008 0.000 1.155 6 P CA 0.000 63.101 63.100 0.001 0.000 0.800 6 P CB 0.000 31.703 31.700 0.006 0.000 0.726 7 L N 1.228 122.453 121.223 0.002 0.000 2.395 7 L HA 0.015 4.355 4.340 0.000 0.000 0.218 7 L C 1.551 178.464 176.870 0.071 0.000 1.130 7 L CA 1.725 56.579 54.840 0.023 0.000 0.826 7 L CB -0.142 41.902 42.059 -0.025 0.000 0.941 7 L HN 0.375 nan 8.230 nan 0.000 0.451 8 E N 0.055 120.275 120.200 0.033 0.000 2.274 8 E HA -0.126 4.224 4.350 0.000 0.000 0.194 8 E C 2.160 178.767 176.600 0.010 0.000 0.996 8 E CA 1.146 57.554 56.400 0.013 0.000 0.840 8 E CB -0.183 29.521 29.700 0.006 0.000 0.772 8 E HN 0.607 nan 8.360 nan 0.000 0.491 9 K N 0.852 121.269 120.400 0.029 0.000 2.439 9 K HA 0.029 4.349 4.320 0.000 0.000 0.197 9 K C 1.901 178.538 176.600 0.061 0.000 1.041 9 K CA 0.609 56.922 56.287 0.043 0.000 0.970 9 K CB -0.434 32.090 32.500 0.041 0.000 0.773 9 K HN 0.098 nan 8.250 nan 0.000 0.479 10 I N -1.145 119.460 120.570 0.058 0.000 2.685 10 I HA 0.323 4.493 4.170 0.000 0.000 0.251 10 I C 1.019 177.103 176.117 -0.054 0.000 1.102 10 I CA 0.679 62.037 61.300 0.098 0.000 1.442 10 I CB 0.690 38.789 38.000 0.165 0.000 1.194 10 I HN 0.397 nan 8.210 nan 0.000 0.448 11 A N 0.151 122.814 122.820 -0.261 0.000 2.566 11 A HA 0.472 4.793 4.320 0.000 0.000 0.290 11 A C -2.544 174.643 177.584 -0.662 0.000 1.071 11 A CA -0.626 50.835 52.037 -0.960 0.000 0.658 11 A CB 0.391 18.465 19.000 -1.542 0.000 1.285 11 A HN -0.061 nan 8.150 nan 0.000 0.427 12 P HA 0.222 nan 4.420 nan 0.000 0.218 12 P C -0.892 176.195 177.300 -0.355 0.000 1.793 12 P CA 0.178 63.057 63.100 -0.369 0.000 0.941 12 P CB -0.914 30.657 31.700 -0.215 0.000 1.919 13 Y N 2.881 123.018 120.300 -0.273 0.000 2.610 13 Y HA 0.062 4.612 4.550 0.000 0.000 0.332 13 Y C -0.817 174.937 175.900 -0.243 0.000 1.201 13 Y CA -1.653 56.277 58.100 -0.284 0.000 1.465 13 Y CB -0.610 37.701 38.460 -0.249 0.000 1.283 13 Y HN 0.275 nan 8.280 nan 0.000 0.563 14 P HA -0.031 nan 4.420 nan 0.000 0.269 14 P C -0.812 176.441 177.300 -0.078 0.000 1.215 14 P CA -0.256 62.780 63.100 -0.106 0.000 0.780 14 P CB 0.787 32.411 31.700 -0.127 0.000 0.898 15 Q N 0.288 120.061 119.800 -0.046 0.000 2.354 15 Q HA 0.400 4.740 4.340 0.000 0.000 0.244 15 Q C 0.235 176.218 176.000 -0.028 0.000 0.969 15 Q CA -0.322 55.462 55.803 -0.033 0.000 0.885 15 Q CB 0.704 29.430 28.738 -0.019 0.000 1.241 15 Q HN 0.560 nan 8.270 nan 0.000 0.461 16 A N 2.484 125.291 122.820 -0.021 0.000 2.498 16 A HA 0.085 4.405 4.320 0.000 0.000 0.239 16 A C 0.308 177.893 177.584 0.003 0.000 1.068 16 A CA -0.069 51.965 52.037 -0.005 0.000 0.766 16 A CB 0.136 19.136 19.000 0.000 0.000 1.003 16 A HN 0.648 nan 8.150 nan 0.000 0.497 17 E N 0.897 121.104 120.200 0.013 0.000 2.376 17 E HA 0.402 4.752 4.350 0.000 0.000 0.254 17 E C 0.720 177.328 176.600 0.014 0.000 1.213 17 E CA -0.081 56.327 56.400 0.014 0.000 0.945 17 E CB 0.236 29.948 29.700 0.021 0.000 1.057 17 E HN 0.721 nan 8.360 nan 0.000 0.479 18 K N 0.559 120.966 120.400 0.012 0.000 2.453 18 K HA 0.190 4.510 4.320 0.000 0.000 0.280 18 K C 0.916 177.524 176.600 0.014 0.000 1.045 18 K CA 0.619 56.913 56.287 0.011 0.000 1.059 18 K CB -0.915 31.590 32.500 0.009 0.000 0.901 18 K HN 0.810 nan 8.250 nan 0.000 0.475 19 G N 0.839 109.647 108.800 0.014 0.000 2.176 19 G HA2 -0.167 3.794 3.960 0.000 0.000 0.253 19 G HA3 -0.167 3.794 3.960 0.000 0.000 0.253 19 G C 0.241 175.156 174.900 0.025 0.000 0.979 19 G CA 0.432 45.542 45.100 0.018 0.000 0.641 19 G HN 0.631 nan 8.290 nan 0.000 0.530 20 M N -0.627 118.989 119.600 0.026 0.000 2.762 20 M HA 0.720 5.200 4.480 0.000 0.000 0.306 20 M C 0.133 176.449 176.300 0.028 0.000 1.223 20 M CA -0.797 54.525 55.300 0.036 0.000 0.896 20 M CB 1.858 34.482 32.600 0.040 0.000 1.684 20 M HN 0.205 nan 8.290 nan 0.000 0.491 21 K N 0.357 120.776 120.400 0.033 0.000 2.477 21 K HA 0.586 4.906 4.320 0.000 0.000 0.255 21 K C -1.365 175.244 176.600 0.016 0.000 0.952 21 K CA -0.665 55.633 56.287 0.019 0.000 0.826 21 K CB 2.887 35.397 32.500 0.017 0.000 1.331 21 K HN 0.682 nan 8.250 nan 0.000 0.437 22 R N 2.835 123.333 120.500 -0.004 0.000 2.409 22 R HA 0.238 4.579 4.340 0.000 0.000 0.313 22 R C -1.270 175.010 176.300 -0.033 0.000 0.953 22 R CA -0.531 55.557 56.100 -0.019 0.000 0.849 22 R CB 1.365 31.640 30.300 -0.041 0.000 1.171 22 R HN 0.595 nan 8.270 nan 0.000 0.458 23 Q N 1.636 121.418 119.800 -0.030 0.000 2.306 23 Q HA 0.537 4.878 4.340 0.000 0.000 0.265 23 Q C -1.132 174.829 176.000 -0.065 0.000 1.022 23 Q CA -0.693 55.084 55.803 -0.043 0.000 0.853 23 Q CB 2.964 31.682 28.738 -0.033 0.000 1.327 23 Q HN 0.304 nan 8.270 nan 0.000 0.449 24 V N 2.599 122.468 119.914 -0.075 0.000 2.656 24 V HA 0.536 4.656 4.120 0.000 0.000 0.307 24 V C -0.819 175.232 176.094 -0.072 0.000 1.051 24 V CA -0.666 61.577 62.300 -0.096 0.000 0.893 24 V CB 1.872 33.618 31.823 -0.129 0.000 0.999 24 V HN 0.663 nan 8.190 nan 0.000 0.426 25 I N 3.688 124.217 120.570 -0.067 0.000 2.382 25 I HA 0.454 4.624 4.170 0.000 0.000 0.286 25 I C -0.385 175.703 176.117 -0.049 0.000 1.002 25 I CA -0.385 60.883 61.300 -0.053 0.000 1.135 25 I CB 1.767 39.738 38.000 -0.048 0.000 1.288 25 I HN 0.616 nan 8.210 nan 0.000 0.448 26 Q N 6.850 126.624 119.800 -0.043 0.000 2.425 26 Q HA 0.481 4.822 4.340 0.000 0.000 0.254 26 Q C -1.049 174.935 176.000 -0.028 0.000 1.032 26 Q CA -0.530 55.252 55.803 -0.036 0.000 0.798 26 Q CB 1.045 29.763 28.738 -0.033 0.000 1.210 26 Q HN 0.594 nan 8.270 nan 0.000 0.491 27 L N 2.159 123.367 121.223 -0.025 0.000 2.461 27 L HA 0.241 4.581 4.340 0.000 0.000 0.272 27 L C 0.802 177.663 176.870 -0.016 0.000 1.197 27 L CA -0.317 54.511 54.840 -0.020 0.000 0.836 27 L CB 0.427 42.476 42.059 -0.017 0.000 1.105 27 L HN 0.588 nan 8.230 nan 0.000 0.477 28 T N 0.173 114.718 114.554 -0.014 0.000 2.832 28 T HA 0.382 4.732 4.350 0.000 0.000 0.296 28 T C -2.230 172.465 174.700 -0.008 0.000 0.968 28 T CA -1.614 60.480 62.100 -0.011 0.000 1.107 28 T CB 0.896 69.758 68.868 -0.010 0.000 0.916 28 T HN 0.291 nan 8.240 nan 0.000 0.517 29 P HA 0.196 nan 4.420 nan 0.000 0.266 29 P C -0.444 176.855 177.300 -0.003 0.000 1.195 29 P CA -0.111 62.987 63.100 -0.003 0.000 0.768 29 P CB 0.375 32.075 31.700 -0.001 0.000 0.838 30 Q N 0.714 120.513 119.800 -0.002 0.000 2.421 30 Q HA 0.306 4.646 4.340 0.000 0.000 0.280 30 Q C 1.206 177.206 176.000 0.001 0.000 1.085 30 Q CA -0.499 55.304 55.803 -0.001 0.000 0.807 30 Q CB 1.325 30.062 28.738 -0.002 0.000 1.405 30 Q HN 0.436 nan 8.270 nan 0.000 0.419 31 E N 1.276 121.476 120.200 0.001 0.000 2.038 31 E HA -0.183 4.167 4.350 0.000 0.000 0.195 31 E C 0.029 176.630 176.600 0.003 0.000 1.000 31 E CA 2.068 58.469 56.400 0.002 0.000 0.803 31 E CB -0.043 29.658 29.700 0.002 0.000 0.750 31 E HN 0.496 nan 8.360 nan 0.000 0.448 32 D N -0.808 119.593 120.400 0.002 0.000 2.464 32 D HA 0.280 4.920 4.640 0.000 0.000 0.243 32 D C 0.019 176.320 176.300 0.002 0.000 1.104 32 D CA -0.303 53.699 54.000 0.003 0.000 0.883 32 D CB 0.953 41.754 40.800 0.002 0.000 1.050 32 D HN 0.351 nan 8.370 nan 0.000 0.524 33 E N 0.780 120.981 120.200 0.003 0.000 2.478 33 E HA -0.051 4.299 4.350 0.000 0.000 0.194 33 E C 1.535 178.137 176.600 0.004 0.000 1.045 33 E CA 0.206 56.607 56.400 0.003 0.000 0.868 33 E CB 0.343 30.045 29.700 0.003 0.000 0.885 33 E HN 0.450 nan 8.360 nan 0.000 0.505 34 S N 0.461 116.164 115.700 0.005 0.000 2.453 34 S HA -0.105 4.365 4.470 0.000 0.000 0.231 34 S C 2.015 176.617 174.600 0.004 0.000 1.005 34 S CA 1.155 59.358 58.200 0.006 0.000 0.949 34 S CB -0.466 62.738 63.200 0.007 0.000 0.774 34 S HN 0.238 nan 8.310 nan 0.000 0.510 35 T N -0.022 114.533 114.554 0.002 0.000 3.235 35 T HA 0.526 4.877 4.350 0.000 0.000 0.251 35 T C 0.124 174.824 174.700 -0.001 0.000 1.060 35 T CA -0.480 61.621 62.100 0.001 0.000 0.949 35 T CB -0.628 68.240 68.868 0.000 0.000 1.020 35 T HN 0.327 nan 8.240 nan 0.000 0.564 36 L N -0.223 120.999 121.223 -0.001 0.000 2.350 36 L HA 0.728 5.068 4.340 0.000 0.000 0.260 36 L C -0.347 176.521 176.870 -0.004 0.000 1.015 36 L CA -1.246 53.591 54.840 -0.004 0.000 0.821 36 L CB 2.527 44.583 42.059 -0.005 0.000 1.370 36 L HN -0.059 nan 8.230 nan 0.000 0.416 37 K N 0.344 120.739 120.400 -0.008 0.000 2.522 37 K HA 0.740 5.060 4.320 0.000 0.000 0.275 37 K C -1.790 174.799 176.600 -0.019 0.000 1.006 37 K CA -0.819 55.462 56.287 -0.010 0.000 0.890 37 K CB 3.042 35.537 32.500 -0.009 0.000 1.475 37 K HN 0.178 nan 8.250 nan 0.000 0.441 38 V N 1.226 121.124 119.914 -0.026 0.000 2.487 38 V HA 0.268 4.389 4.120 0.000 0.000 0.298 38 V C -0.654 175.407 176.094 -0.056 0.000 1.028 38 V CA -0.716 61.560 62.300 -0.040 0.000 0.860 38 V CB 1.600 33.396 31.823 -0.044 0.000 0.991 38 V HN 0.677 nan 8.190 nan 0.000 0.427 39 E N 4.341 124.507 120.200 -0.057 0.000 2.156 39 E HA 0.487 4.838 4.350 0.000 0.000 0.279 39 E C -1.192 175.354 176.600 -0.090 0.000 0.965 39 E CA -0.564 55.795 56.400 -0.068 0.000 0.789 39 E CB 1.303 30.972 29.700 -0.052 0.000 1.098 39 E HN 0.572 nan 8.360 nan 0.000 0.397 40 L N 5.545 126.696 121.223 -0.120 0.000 2.305 40 L HA 0.302 4.642 4.340 0.000 0.000 0.281 40 L C -0.242 176.549 176.870 -0.132 0.000 1.085 40 L CA -0.480 54.273 54.840 -0.145 0.000 0.813 40 L CB 0.666 42.600 42.059 -0.209 0.000 1.157 40 L HN 0.464 nan 8.230 nan 0.000 0.436 41 L N 5.868 127.014 121.223 -0.129 0.000 2.337 41 L HA 0.483 4.823 4.340 0.000 0.000 0.269 41 L C -0.412 176.358 176.870 -0.167 0.000 1.018 41 L CA -0.109 54.656 54.840 -0.125 0.000 0.876 41 L CB 1.072 43.076 42.059 -0.091 0.000 1.236 41 L HN 0.507 nan 8.230 nan 0.000 0.436 42 I N 2.528 122.954 120.570 -0.240 0.000 2.330 42 I HA 0.706 4.877 4.170 0.000 0.000 0.289 42 I C 0.646 176.564 176.117 -0.333 0.000 1.001 42 I CA -0.114 60.968 61.300 -0.364 0.000 1.193 42 I CB 1.566 39.167 38.000 -0.664 0.000 1.345 42 I HN 0.668 nan 8.210 nan 0.000 0.461 43 G N 5.490 114.153 108.800 -0.228 0.000 2.578 43 G HA2 0.552 4.512 3.960 0.000 0.000 0.302 43 G HA3 0.552 4.512 3.960 0.000 0.000 0.302 43 G C -2.044 172.811 174.900 -0.076 0.000 1.243 43 G CA -0.504 44.516 45.100 -0.134 0.000 0.843 43 G HN 0.529 nan 8.290 nan 0.000 0.486 44 Q N -0.726 119.050 119.800 -0.039 0.000 2.320 44 Q HA 0.562 4.902 4.340 0.000 0.000 0.272 44 Q C -1.432 174.553 176.000 -0.025 0.000 1.023 44 Q CA -0.820 54.969 55.803 -0.024 0.000 0.855 44 Q CB 1.720 30.457 28.738 -0.002 0.000 1.367 44 Q HN 0.320 nan 8.270 nan 0.000 0.406 45 T N 3.571 118.109 114.554 -0.027 0.000 2.751 45 T HA 0.304 4.654 4.350 0.000 0.000 0.290 45 T C -0.499 174.182 174.700 -0.031 0.000 0.919 45 T CA 0.125 62.207 62.100 -0.029 0.000 1.136 45 T CB -0.188 68.665 68.868 -0.026 0.000 0.875 45 T HN 0.291 nan 8.240 nan 0.000 0.532 46 L N 2.854 124.051 121.223 -0.043 0.000 2.323 46 L HA 0.656 4.996 4.340 0.000 0.000 0.265 46 L C 0.331 177.157 176.870 -0.073 0.000 1.012 46 L CA -0.715 54.090 54.840 -0.059 0.000 0.820 46 L CB 1.288 43.301 42.059 -0.077 0.000 1.334 46 L HN 0.679 nan 8.230 nan 0.000 0.427 47 E N 1.084 121.239 120.200 -0.076 0.000 2.109 47 E HA 0.673 5.023 4.350 0.000 0.000 0.278 47 E C -1.123 175.412 176.600 -0.109 0.000 0.954 47 E CA -0.253 56.103 56.400 -0.073 0.000 0.779 47 E CB 1.623 31.294 29.700 -0.048 0.000 1.093 47 E HN 0.507 nan 8.360 nan 0.000 0.401 48 V N 2.072 121.912 119.914 -0.124 0.000 3.226 48 V HA 0.481 4.601 4.120 0.000 0.000 0.304 48 V C -0.573 175.484 176.094 -0.061 0.000 1.336 48 V CA 0.090 62.294 62.300 -0.159 0.000 1.066 48 V CB 2.422 33.967 31.823 -0.462 0.000 1.087 48 V HN 0.987 nan 8.190 nan 0.000 0.451 49 D N 1.463 121.865 120.400 0.004 0.000 1.794 49 D HA 0.220 4.860 4.640 0.000 0.000 0.292 49 D C 0.214 176.562 176.300 0.079 0.000 1.061 49 D CA 0.877 54.907 54.000 0.051 0.000 0.940 49 D CB -0.153 40.693 40.800 0.076 0.000 1.238 49 D HN 0.687 nan 8.370 nan 0.000 0.432 53 H N 1.388 120.460 119.070 0.003 0.000 2.727 53 H HA 0.530 5.086 4.556 0.000 0.000 0.330 53 H C -0.626 174.706 175.328 0.007 0.000 0.986 53 H CA -0.618 55.433 56.048 0.006 0.000 1.251 53 H CB 2.225 31.989 29.762 0.005 0.000 1.493 53 H HN -0.122 nan 8.280 nan 0.000 0.515 54 R N 2.643 123.199 120.500 0.092 0.000 2.480 54 R HA 0.257 4.598 4.340 0.000 0.000 0.306 54 R C -0.440 175.910 176.300 0.083 0.000 0.958 54 R CA -1.236 54.905 56.100 0.068 0.000 0.861 54 R CB 2.412 32.735 30.300 0.037 0.000 1.171 54 R HN 0.416 nan 8.270 nan 0.000 0.445 55 L N 1.559 122.831 121.223 0.081 0.000 2.439 55 L HA 0.368 4.708 4.340 0.000 0.000 0.269 55 L C 0.853 177.803 176.870 0.135 0.000 1.179 55 L CA 0.566 55.469 54.840 0.105 0.000 0.828 55 L CB 1.019 43.135 42.059 0.095 0.000 1.106 55 L HN 0.741 nan 8.230 nan 0.000 0.467 56 G N 1.149 110.035 108.800 0.142 0.000 2.531 56 G HA2 0.649 4.609 3.960 0.000 0.000 0.313 56 G HA3 0.649 4.609 3.960 0.000 0.000 0.313 56 G C -0.389 174.617 174.900 0.178 0.000 1.238 56 G CA -0.157 45.018 45.100 0.124 0.000 0.994 56 G HN 1.167 nan 8.290 nan 0.000 0.493 57 G N -2.773 106.050 108.800 0.038 0.000 2.515 57 G HA2 0.573 4.533 3.960 0.000 0.000 0.686 57 G HA3 0.573 4.533 3.960 0.000 0.000 0.686 57 G C -0.697 174.115 174.900 -0.147 0.000 1.274 57 G CA 0.240 45.203 45.100 -0.228 0.000 0.874 57 G HN 1.573 nan 8.290 nan 0.000 0.631 58 K N -0.433 119.761 120.400 -0.343 0.000 2.371 58 K HA 0.912 5.232 4.320 0.000 0.000 0.251 58 K C -0.560 176.025 176.600 -0.025 0.000 0.934 58 K CA -0.399 55.845 56.287 -0.071 0.000 0.798 58 K CB 2.023 34.492 32.500 -0.051 0.000 1.204 58 K HN 1.855 nan 8.250 nan 0.000 0.427 59 L N 1.867 123.224 121.223 0.223 0.000 2.265 59 L HA 0.618 4.958 4.340 0.000 0.000 0.288 59 L C 0.465 177.451 176.870 0.192 0.000 1.058 59 L CA 0.034 55.058 54.840 0.307 0.000 0.809 59 L CB 0.972 43.212 42.059 0.302 0.000 1.179 59 L HN 0.918 nan 8.230 nan 0.000 0.429 60 E N 3.175 123.476 120.200 0.168 0.000 2.179 60 E HA 0.478 4.828 4.350 0.000 0.000 0.275 60 E C -1.032 175.624 176.600 0.094 0.000 0.945 60 E CA -0.782 55.678 56.400 0.100 0.000 0.792 60 E CB 1.230 30.953 29.700 0.040 0.000 1.125 60 E HN 0.705 nan 8.360 nan 0.000 0.397 61 N N 1.353 120.054 118.700 0.003 0.000 2.421 61 N HA 0.380 5.120 4.740 0.000 0.000 0.285 61 N C -0.858 174.456 175.510 -0.328 0.000 1.027 61 N CA -0.274 52.640 53.050 -0.227 0.000 0.918 61 N CB 0.901 39.286 38.487 -0.170 0.000 1.152 61 N HN 0.484 nan 8.380 nan 0.000 0.485 62 K N 1.131 121.173 120.400 -0.597 0.000 2.444 62 K HA 0.547 4.867 4.320 0.000 0.000 0.252 62 K C -1.090 175.089 176.600 -0.701 0.000 0.993 62 K CA -0.877 55.027 56.287 -0.638 0.000 0.847 62 K CB 1.910 33.927 32.500 -0.806 0.000 1.340 62 K HN 0.435 nan 8.250 nan 0.000 0.446 63 T N 1.480 115.809 114.554 -0.375 0.000 2.829 63 T HA 0.236 4.586 4.350 0.000 0.000 0.280 63 T C -0.884 173.853 174.700 0.061 0.000 0.999 63 T CA -0.720 61.302 62.100 -0.130 0.000 0.983 63 T CB 1.033 69.877 68.868 -0.040 0.000 0.968 63 T HN 0.276 nan 8.240 nan 0.000 0.446 64 L N 3.887 125.252 121.223 0.237 0.000 2.515 64 L HA 0.398 4.738 4.340 0.000 0.000 0.281 64 L C 0.797 177.777 176.870 0.183 0.000 1.131 64 L CA 0.098 55.091 54.840 0.255 0.000 0.905 64 L CB -1.111 40.988 42.059 0.067 0.000 1.246 64 L HN 0.897 nan 8.230 nan 0.000 0.463 65 E N 3.593 123.883 120.200 0.151 0.000 2.653 65 E HA 0.319 4.670 4.350 0.000 0.000 0.264 65 E C 1.389 178.064 176.600 0.126 0.000 0.949 65 E CA 0.459 56.923 56.400 0.106 0.000 0.953 65 E CB -0.450 29.296 29.700 0.077 0.000 0.925 65 E HN 1.622 nan 8.360 nan 0.000 0.475 66 G N 0.721 109.535 108.800 0.024 0.000 2.245 66 G HA2 -0.324 3.637 3.960 0.000 0.000 0.264 66 G HA3 -0.324 3.637 3.960 0.000 0.000 0.264 66 G C 0.970 175.698 174.900 -0.287 0.000 0.985 66 G CA 0.978 46.007 45.100 -0.118 0.000 0.625 66 G HN 0.784 nan 8.290 nan 0.000 0.536 67 W N -0.589 120.578 121.300 -0.222 0.000 2.792 67 W HA 0.453 5.113 4.660 0.001 0.000 0.262 67 W C 1.919 178.260 176.519 -0.296 0.000 1.212 67 W CA 1.007 58.096 57.345 -0.427 0.000 1.433 67 W CB 0.239 29.252 29.460 -0.745 0.000 1.004 67 W HN 1.180 nan 8.180 nan 0.000 0.608 68 G N -0.060 108.822 108.800 0.137 0.000 2.160 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 68 G C -0.649 174.515 174.900 0.440 0.000 1.022 68 G CA -0.154 45.070 45.100 0.206 0.000 0.741 68 G HN 0.096 nan 8.290 nan 0.000 0.508 69 Y N 0.874 121.271 120.300 0.161 0.000 2.331 69 Y HA 0.536 5.087 4.550 0.000 0.000 0.338 69 Y C 0.444 176.433 175.900 0.149 0.000 0.992 69 Y CA -2.207 55.985 58.100 0.153 0.000 1.121 69 Y CB 1.273 39.790 38.460 0.095 0.000 1.184 69 Y HN 0.068 nan 8.280 nan 0.000 0.469 70 D N 2.411 122.952 120.400 0.235 0.000 2.312 70 D HA 0.382 5.022 4.640 0.000 0.000 0.248 70 D C -0.753 175.629 176.300 0.137 0.000 1.086 70 D CA 0.325 54.341 54.000 0.027 0.000 0.948 70 D CB 1.266 41.996 40.800 -0.116 0.000 1.162 70 D HN 0.511 nan 8.370 nan 0.000 0.446 71 Y N -1.795 118.392 120.300 -0.188 0.000 2.604 71 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 71 Y C -2.038 173.666 175.900 -0.326 0.000 1.158 71 Y CA -1.297 56.745 58.100 -0.097 0.000 1.056 71 Y CB 0.430 38.963 38.460 0.121 0.000 1.330 71 Y HN 0.214 nan 8.280 nan 0.000 0.457 72 Y N 0.935 121.374 120.300 0.231 0.000 2.509 72 Y HA 0.769 5.319 4.550 0.000 0.000 0.341 72 Y C -0.741 175.290 175.900 0.219 0.000 1.038 72 Y CA -1.654 56.529 58.100 0.138 0.000 1.089 72 Y CB 2.246 40.764 38.460 0.097 0.000 1.241 72 Y HN 0.571 nan 8.280 nan 0.000 0.468 73 V N 3.033 123.135 119.914 0.313 0.000 2.483 73 V HA 0.318 4.438 4.120 0.000 0.000 0.297 73 V C -1.294 174.952 176.094 0.254 0.000 1.027 73 V CA -0.935 61.522 62.300 0.261 0.000 0.855 73 V CB 1.603 33.544 31.823 0.197 0.000 0.995 73 V HN 0.604 nan 8.190 nan 0.000 0.424 74 F N 6.463 126.472 119.950 0.099 0.000 2.388 74 F HA 0.722 5.249 4.527 0.000 0.000 0.358 74 F C -0.046 175.785 175.800 0.051 0.000 1.122 74 F CA -0.356 57.684 58.000 0.066 0.000 1.056 74 F CB 0.822 39.851 39.000 0.049 0.000 1.155 74 F HN 0.746 nan 8.300 nan 0.000 0.461 79 S N 3.772 119.489 115.700 0.029 0.000 2.552 79 S HA 0.295 4.765 4.470 0.000 0.000 0.289 79 S C -2.021 172.609 174.600 0.051 0.000 1.304 79 S CA -0.171 58.052 58.200 0.038 0.000 1.063 79 S CB -0.452 62.767 63.200 0.032 0.000 0.848 79 S HN 0.658 nan 8.310 nan 0.000 0.499 80 P HA 0.166 nan 4.420 nan 0.000 0.266 80 P C -0.552 176.791 177.300 0.071 0.000 1.195 80 P CA -0.322 62.831 63.100 0.088 0.000 0.768 80 P CB 0.277 32.057 31.700 0.134 0.000 0.838 81 I N 2.376 122.980 120.570 0.055 0.000 2.474 81 I HA 0.227 4.397 4.170 0.000 0.000 0.287 81 I C 0.756 176.869 176.117 -0.005 0.000 1.048 81 I CA 0.379 61.694 61.300 0.025 0.000 1.383 81 I CB 0.145 38.158 38.000 0.021 0.000 1.412 81 I HN 0.358 nan 8.210 nan 0.000 0.531 82 E N 6.649 126.829 120.200 -0.035 0.000 2.304 82 E HA 0.450 4.801 4.350 0.000 0.000 0.277 82 E C -2.560 173.993 176.600 -0.079 0.000 0.898 82 E CA -1.748 54.590 56.400 -0.103 0.000 0.764 82 E CB 1.720 31.337 29.700 -0.138 0.000 1.216 82 E HN 0.362 nan 8.360 nan 0.000 0.419 83 P HA 0.144 nan 4.420 nan 0.000 0.271 83 P C -0.758 176.510 177.300 -0.053 0.000 1.218 83 P CA -0.111 62.955 63.100 -0.058 0.000 0.780 83 P CB 0.966 32.632 31.700 -0.056 0.000 0.901 84 D N 0.000 120.380 120.400 -0.034 0.000 6.856 84 D HA 0.000 4.640 4.640 0.000 0.000 0.175 84 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 84 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683