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 3i8h_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.463 121.372 119.914 -0.008 0.000 3.133 2 V HA 0.658 4.778 4.120 0.000 0.000 0.305 2 V C -0.290 175.776 176.094 -0.047 0.000 1.084 2 V CA 0.066 62.340 62.300 -0.044 0.000 1.089 2 V CB 1.090 32.880 31.823 -0.055 0.000 1.073 2 V HN 0.827 nan 8.190 nan 0.000 0.477 3 K N 3.408 123.756 120.400 -0.087 0.000 2.533 3 K HA 0.603 4.923 4.320 0.000 0.000 0.284 3 K C -2.040 174.500 176.600 -0.099 0.000 1.025 3 K CA -0.791 55.458 56.287 -0.063 0.000 0.900 3 K CB 2.057 34.541 32.500 -0.028 0.000 1.519 3 K HN 0.500 nan 8.250 nan 0.000 0.432 4 I N 1.674 122.213 120.570 -0.052 0.000 2.478 4 I HA 0.496 4.666 4.170 0.000 0.000 0.287 4 I C -0.320 175.784 176.117 -0.021 0.000 1.042 4 I CA -0.425 60.844 61.300 -0.052 0.000 1.067 4 I CB 1.660 39.652 38.000 -0.014 0.000 1.233 4 I HN 0.633 nan 8.210 nan 0.000 0.431 5 R N 3.838 124.330 120.500 -0.013 0.000 2.921 5 R HA 0.699 5.039 4.340 0.000 0.000 0.268 5 R C -1.946 174.384 176.300 0.050 0.000 1.008 5 R CA -1.040 55.068 56.100 0.014 0.000 0.876 5 R CB 0.694 31.013 30.300 0.031 0.000 1.395 5 R HN 0.208 nan 8.270 nan 0.000 0.443 6 L N 1.020 122.304 121.223 0.101 0.000 2.289 6 L HA 0.624 4.964 4.340 0.000 0.000 0.285 6 L C -0.351 176.690 176.870 0.285 0.000 1.049 6 L CA -0.152 54.823 54.840 0.225 0.000 0.804 6 L CB 1.558 43.792 42.059 0.293 0.000 1.195 6 L HN 0.835 nan 8.230 nan 0.000 0.428 7 A N 4.655 127.628 122.820 0.255 0.000 2.644 7 A HA 0.413 4.733 4.320 0.000 0.000 0.343 7 A C 0.296 178.042 177.584 0.269 0.000 1.324 7 A CA -0.703 51.494 52.037 0.267 0.000 0.846 7 A CB -0.080 19.113 19.000 0.320 0.000 1.128 7 A HN 0.683 nan 8.150 nan 0.000 0.484 8 R N 1.527 122.104 120.500 0.128 0.000 2.500 8 R HA 0.156 4.496 4.340 0.000 0.000 0.281 8 R C -0.867 175.662 176.300 0.381 0.000 0.953 8 R CA 1.401 57.426 56.100 -0.124 0.000 1.108 8 R CB 0.028 30.160 30.300 -0.280 0.000 0.901 8 R HN 0.688 nan 8.270 nan 0.000 0.410 9 F N 1.063 120.920 119.950 -0.155 0.000 3.479 9 F HA 0.354 4.881 4.527 0.000 0.000 0.267 9 F C 1.760 177.516 175.800 -0.074 0.000 1.542 9 F CA -0.436 57.519 58.000 -0.076 0.000 0.975 9 F CB -0.022 38.964 39.000 -0.023 0.000 1.778 9 F HN 0.723 nan 8.300 nan 0.000 0.387 10 G N 0.873 109.783 108.800 0.184 0.000 2.677 10 G HA2 -0.213 3.747 3.960 0.000 0.000 0.321 10 G HA3 -0.213 3.747 3.960 0.000 0.000 0.321 10 G C -0.206 174.691 174.900 -0.005 0.000 1.181 10 G CA 0.637 45.740 45.100 0.005 0.000 0.965 10 G HN 1.529 nan 8.290 nan 0.000 0.548 11 S N -1.643 114.072 115.700 0.025 0.000 2.660 11 S HA 0.531 5.001 4.470 0.000 0.000 0.264 11 S C -0.680 173.916 174.600 -0.007 0.000 1.131 11 S CA 0.365 58.560 58.200 -0.009 0.000 0.846 11 S CB 1.557 64.751 63.200 -0.010 0.000 1.151 11 S HN 1.292 nan 8.310 nan 0.000 0.486 12 K N 0.389 120.767 120.400 -0.037 0.000 2.451 12 K HA 0.153 4.473 4.320 0.000 0.000 0.280 12 K C -0.143 176.457 176.600 0.000 0.000 1.020 12 K CA 0.281 56.508 56.287 -0.100 0.000 1.008 12 K CB -0.170 32.245 32.500 -0.142 0.000 0.917 12 K HN 0.732 nan 8.250 nan 0.000 0.478 13 H N 0.687 119.773 119.070 0.026 0.000 3.329 13 H HA -0.218 4.338 4.556 0.000 0.000 0.245 13 H C -0.611 174.746 175.328 0.048 0.000 1.099 13 H CA 1.493 57.561 56.048 0.034 0.000 1.186 13 H CB -1.278 28.500 29.762 0.026 0.000 1.243 13 H HN 0.739 nan 8.280 nan 0.000 0.319 14 N N 0.063 118.859 118.700 0.160 0.000 2.646 14 N HA 0.214 4.954 4.740 0.000 0.000 0.303 14 N C -2.940 172.710 175.510 0.234 0.000 1.921 14 N CA -1.341 51.817 53.050 0.181 0.000 0.872 14 N CB 0.754 39.339 38.487 0.164 0.000 1.327 14 N HN -0.044 nan 8.380 nan 0.000 0.492 15 P HA -0.001 nan 4.420 nan 0.000 0.263 15 P C -1.067 176.240 177.300 0.012 0.000 1.175 15 P CA 0.830 63.956 63.100 0.044 0.000 0.761 15 P CB 0.281 32.032 31.700 0.084 0.000 0.794 16 H N 1.332 120.353 119.070 -0.081 0.000 3.198 16 H HA 0.307 4.863 4.556 0.000 0.000 0.317 16 H C -0.635 174.671 175.328 -0.036 0.000 1.178 16 H CA -0.241 55.805 56.048 -0.002 0.000 1.609 16 H CB -0.019 29.742 29.762 -0.001 0.000 1.819 16 H HN 0.310 nan 8.280 nan 0.000 0.533 17 Y N 1.104 121.441 120.300 0.061 0.000 2.340 17 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 17 Y C 0.747 176.649 175.900 0.003 0.000 1.321 17 Y CA -0.571 57.571 58.100 0.069 0.000 1.433 17 Y CB 0.914 39.460 38.460 0.144 0.000 1.373 17 Y HN 0.360 nan 8.280 nan 0.000 0.538 18 R N 1.521 122.078 120.500 0.095 0.000 2.518 18 R HA 0.352 4.692 4.340 0.000 0.000 0.296 18 R C -1.767 174.539 176.300 0.011 0.000 1.080 18 R CA -0.644 55.439 56.100 -0.029 0.000 0.922 18 R CB 0.513 30.582 30.300 -0.384 0.000 1.184 18 R HN 0.556 nan 8.270 nan 0.000 0.445 19 I N 5.205 125.786 120.570 0.018 0.000 2.769 19 I HA 0.034 4.204 4.170 0.000 0.000 0.285 19 I C 0.184 176.240 176.117 -0.102 0.000 1.173 19 I CA 0.655 61.933 61.300 -0.037 0.000 1.389 19 I CB 0.284 38.239 38.000 -0.074 0.000 1.404 19 I HN 0.353 nan 8.210 nan 0.000 0.544 20 V N 7.731 127.590 119.914 -0.092 0.000 3.216 20 V HA 0.544 4.664 4.120 0.000 0.000 0.302 20 V C -0.996 175.015 176.094 -0.138 0.000 1.286 20 V CA -0.710 61.485 62.300 -0.175 0.000 1.048 20 V CB 2.971 34.642 31.823 -0.254 0.000 1.081 20 V HN 0.413 nan 8.190 nan 0.000 0.442 21 V N 1.610 121.386 119.914 -0.230 0.000 2.347 21 V HA 0.921 5.041 4.120 0.000 0.000 0.280 21 V C -0.356 175.613 176.094 -0.208 0.000 1.021 21 V CA 0.213 62.333 62.300 -0.300 0.000 0.847 21 V CB 0.841 32.251 31.823 -0.688 0.000 0.990 21 V HN 1.085 nan 8.190 nan 0.000 0.444 22 T N 2.062 116.547 114.554 -0.115 0.000 2.778 22 T HA 0.358 4.708 4.350 0.000 0.000 0.293 22 T C -1.274 173.391 174.700 -0.058 0.000 1.144 22 T CA -0.452 61.625 62.100 -0.037 0.000 1.010 22 T CB 2.027 70.933 68.868 0.063 0.000 1.325 22 T HN 0.969 nan 8.240 nan 0.000 0.515 23 D N 0.720 121.103 120.400 -0.028 0.000 2.350 23 D HA 0.410 5.050 4.640 0.000 0.000 0.249 23 D C 1.321 177.616 176.300 -0.008 0.000 1.119 23 D CA 0.302 54.288 54.000 -0.023 0.000 0.886 23 D CB 1.691 42.485 40.800 -0.011 0.000 1.195 23 D HN 0.671 nan 8.370 nan 0.000 0.437 24 A N 5.490 128.305 122.820 -0.008 0.000 1.903 24 A HA -0.250 4.070 4.320 0.000 0.000 0.219 24 A C 1.897 179.485 177.584 0.007 0.000 1.191 24 A CA 1.412 53.450 52.037 0.002 0.000 0.638 24 A CB -0.370 18.632 19.000 0.002 0.000 0.823 24 A HN 0.754 nan 8.150 nan 0.000 0.451 25 R N -0.687 119.816 120.500 0.005 0.000 2.377 25 R HA 0.017 4.357 4.340 0.000 0.000 0.207 25 R C 0.661 176.965 176.300 0.006 0.000 1.075 25 R CA 0.225 56.328 56.100 0.006 0.000 1.035 25 R CB -0.209 30.093 30.300 0.004 0.000 0.857 25 R HN 0.411 nan 8.270 nan 0.000 0.475 26 R N 1.399 121.904 120.500 0.008 0.000 2.543 26 R HA 0.204 4.544 4.340 0.000 0.000 0.268 26 R C 0.149 176.457 176.300 0.015 0.000 1.067 26 R CA -0.577 55.529 56.100 0.009 0.000 1.142 26 R CB 0.787 31.094 30.300 0.011 0.000 1.110 26 R HN -0.065 nan 8.270 nan 0.000 0.549 27 K N 1.260 121.665 120.400 0.008 0.000 2.414 27 K HA -0.074 4.246 4.320 0.000 0.000 0.272 27 K C 1.321 177.941 176.600 0.033 0.000 0.993 27 K CA 0.347 56.640 56.287 0.010 0.000 0.964 27 K CB 0.572 33.067 32.500 -0.009 0.000 0.925 27 K HN 0.445 nan 8.250 nan 0.000 0.487 28 R N 1.497 122.022 120.500 0.042 0.000 2.170 28 R HA -0.185 4.155 4.340 0.000 0.000 0.242 28 R C -0.133 176.233 176.300 0.110 0.000 1.145 28 R CA 2.004 58.150 56.100 0.076 0.000 0.984 28 R CB 0.206 30.550 30.300 0.073 0.000 0.869 28 R HN 0.560 nan 8.270 nan 0.000 0.455 29 D N -0.979 119.462 120.400 0.069 0.000 2.599 29 D HA 0.180 4.820 4.640 0.000 0.000 0.249 29 D C 0.291 176.588 176.300 -0.005 0.000 1.313 29 D CA 0.160 54.214 54.000 0.089 0.000 0.815 29 D CB 0.806 41.602 40.800 -0.007 0.000 1.077 29 D HN 0.322 nan 8.370 nan 0.000 0.492 30 G N 1.062 109.855 108.800 -0.011 0.000 2.418 30 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 30 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 30 G C 0.245 175.065 174.900 -0.133 0.000 1.442 30 G CA -0.485 44.580 45.100 -0.059 0.000 1.066 30 G HN 0.216 nan 8.290 nan 0.000 0.553 31 K N -0.540 119.784 120.400 -0.127 0.000 2.227 31 K HA 0.421 4.741 4.320 0.000 0.000 0.280 31 K C -0.701 175.848 176.600 -0.085 0.000 1.041 31 K CA -0.750 55.412 56.287 -0.209 0.000 0.905 31 K CB 0.852 33.279 32.500 -0.122 0.000 1.068 31 K HN 0.644 nan 8.250 nan 0.000 0.470 32 Y N 1.429 121.745 120.300 0.026 0.000 2.403 32 Y HA 0.284 4.834 4.550 0.000 0.000 0.323 32 Y C 1.124 177.004 175.900 -0.034 0.000 1.226 32 Y CA -1.738 56.355 58.100 -0.012 0.000 1.235 32 Y CB 0.485 38.943 38.460 -0.004 0.000 1.248 32 Y HN 0.255 nan 8.280 nan 0.000 0.489 33 I N 0.371 121.019 120.570 0.130 0.000 2.113 33 I HA -0.126 4.044 4.170 0.000 0.000 0.238 33 I C 0.635 176.778 176.117 0.044 0.000 1.070 33 I CA 1.534 62.841 61.300 0.012 0.000 1.332 33 I CB -0.874 36.987 38.000 -0.231 0.000 1.044 33 I HN 0.874 nan 8.210 nan 0.000 0.402 34 E N 0.472 120.617 120.200 -0.093 0.000 2.352 34 E HA 0.240 4.590 4.350 0.000 0.000 0.280 34 E C -0.873 175.524 176.600 -0.338 0.000 0.930 34 E CA -0.684 55.654 56.400 -0.103 0.000 0.765 34 E CB 2.270 32.029 29.700 0.098 0.000 1.219 34 E HN 0.052 nan 8.360 nan 0.000 0.434 35 K N 4.780 124.927 120.400 -0.421 0.000 2.205 35 K HA 0.359 4.679 4.320 0.000 0.000 0.279 35 K C 0.084 176.572 176.600 -0.188 0.000 1.027 35 K CA -0.399 55.602 56.287 -0.477 0.000 0.932 35 K CB 0.526 32.744 32.500 -0.469 0.000 1.032 35 K HN 0.573 nan 8.250 nan 0.000 0.466 36 I N 0.989 121.470 120.570 -0.148 0.000 2.900 36 I HA 0.462 4.632 4.170 0.000 0.000 0.331 36 I C -0.047 176.009 176.117 -0.102 0.000 1.427 36 I CA -0.548 60.708 61.300 -0.073 0.000 0.836 36 I CB 0.698 38.693 38.000 -0.008 0.000 2.115 36 I HN 0.846 nan 8.210 nan 0.000 0.578 37 G N 1.960 110.693 108.800 -0.111 0.000 2.434 37 G HA2 -0.039 3.921 3.960 0.000 0.000 0.671 37 G HA3 -0.039 3.921 3.960 0.000 0.000 0.671 37 G C -1.206 173.618 174.900 -0.127 0.000 1.280 37 G CA -0.245 44.709 45.100 -0.243 0.000 0.975 37 G HN 0.737 nan 8.290 nan 0.000 0.510 38 Y N -3.457 116.827 120.300 -0.027 0.000 3.071 38 Y HA 0.872 5.422 4.550 0.000 0.000 0.301 38 Y C -0.622 175.324 175.900 0.077 0.000 1.657 38 Y CA -1.585 56.520 58.100 0.009 0.000 1.078 38 Y CB 1.241 39.706 38.460 0.008 0.000 1.465 38 Y HN 1.672 nan 8.280 nan 0.000 0.496 39 Y N 1.097 121.520 120.300 0.206 0.000 2.252 39 Y HA 0.302 4.852 4.550 0.000 0.000 0.318 39 Y C -2.000 173.949 175.900 0.082 0.000 1.220 39 Y CA -1.808 56.294 58.100 0.005 0.000 1.207 39 Y CB 1.064 39.440 38.460 -0.142 0.000 1.244 39 Y HN 0.766 nan 8.280 nan 0.000 0.404 40 D N 9.060 129.314 120.400 -0.243 0.000 2.524 40 D HA 0.323 4.963 4.640 0.000 0.000 0.222 40 D C -1.794 174.236 176.300 -0.450 0.000 1.142 40 D CA -2.495 51.285 54.000 -0.367 0.000 0.973 40 D CB 1.091 41.784 40.800 -0.179 0.000 1.025 40 D HN 0.391 nan 8.370 nan 0.000 0.519 41 P HA -0.153 nan 4.420 nan 0.000 0.231 41 P C 0.885 178.156 177.300 -0.048 0.000 1.154 41 P CA 0.438 63.252 63.100 -0.477 0.000 0.762 41 P CB 0.339 31.771 31.700 -0.447 0.000 0.790 42 R N 0.243 120.692 120.500 -0.085 0.000 2.173 42 R HA 0.082 4.422 4.340 0.000 0.000 0.208 42 R C 1.317 177.642 176.300 0.041 0.000 1.035 42 R CA 0.232 56.320 56.100 -0.021 0.000 1.004 42 R CB -0.350 29.904 30.300 -0.077 0.000 0.917 42 R HN 0.192 nan 8.270 nan 0.000 0.462 43 K N -0.817 119.660 120.400 0.128 0.000 3.472 43 K HA -0.188 4.132 4.320 0.000 0.000 0.315 43 K C 1.028 177.674 176.600 0.077 0.000 1.320 43 K CA 1.341 57.727 56.287 0.165 0.000 0.962 43 K CB -2.032 30.450 32.500 -0.030 0.000 1.251 43 K HN 0.435 nan 8.250 nan 0.000 0.443 44 T N -2.426 112.163 114.554 0.058 0.000 2.896 44 T HA -0.160 4.190 4.350 0.000 0.000 0.270 44 T C 0.845 175.588 174.700 0.072 0.000 1.104 44 T CA 1.625 63.757 62.100 0.053 0.000 1.115 44 T CB -0.115 68.791 68.868 0.064 0.000 0.843 44 T HN 0.243 nan 8.240 nan 0.000 0.523 45 T N 2.082 116.703 114.554 0.112 0.000 2.912 45 T HA 0.459 4.809 4.350 0.000 0.000 0.299 45 T C -2.187 172.616 174.700 0.172 0.000 1.052 45 T CA -1.541 60.634 62.100 0.126 0.000 0.996 45 T CB 2.427 71.378 68.868 0.138 0.000 1.070 45 T HN -0.160 nan 8.240 nan 0.000 0.465 46 P HA -0.039 nan 4.420 nan 0.000 0.229 46 P C 0.086 177.548 177.300 0.270 0.000 1.150 46 P CA 0.889 64.082 63.100 0.155 0.000 0.765 46 P CB 0.265 32.025 31.700 0.100 0.000 0.783 47 D N -0.094 120.471 120.400 0.274 0.000 2.561 47 D HA -0.006 4.634 4.640 0.000 0.000 0.232 47 D C 1.197 177.723 176.300 0.377 0.000 1.198 47 D CA -0.287 53.898 54.000 0.309 0.000 0.826 47 D CB -0.686 40.289 40.800 0.292 0.000 0.992 47 D HN 0.428 nan 8.370 nan 0.000 0.490 48 W N 1.273 122.653 121.300 0.134 0.000 3.003 48 W HA 0.156 4.816 4.660 0.000 0.000 0.244 48 W C -0.554 176.081 176.519 0.193 0.000 1.304 48 W CA -0.119 57.299 57.345 0.122 0.000 1.420 48 W CB -0.552 28.950 29.460 0.071 0.000 1.127 48 W HN -0.054 nan 8.180 nan 0.000 0.702 49 L N 1.402 122.498 121.223 -0.212 0.000 3.762 49 L HA 0.244 4.585 4.340 0.000 0.000 0.223 49 L C -1.373 175.301 176.870 -0.327 0.000 1.010 49 L CA -0.632 53.983 54.840 -0.376 0.000 1.379 49 L CB -0.158 41.415 42.059 -0.810 0.000 1.804 49 L HN -0.137 nan 8.230 nan 0.000 0.720 50 K N 3.027 123.103 120.400 -0.541 0.000 2.185 50 K HA 0.867 5.187 4.320 0.000 0.000 0.269 50 K C -1.329 174.979 176.600 -0.487 0.000 0.987 50 K CA -0.314 55.637 56.287 -0.560 0.000 0.865 50 K CB 1.759 33.746 32.500 -0.855 0.000 1.090 50 K HN 0.374 nan 8.250 nan 0.000 0.450 51 V N 2.048 121.797 119.914 -0.276 0.000 3.102 51 V HA 0.294 4.414 4.120 0.000 0.000 0.312 51 V C -0.875 175.145 176.094 -0.124 0.000 1.135 51 V CA -0.924 61.262 62.300 -0.190 0.000 1.022 51 V CB 2.128 33.868 31.823 -0.138 0.000 1.056 51 V HN 0.754 nan 8.190 nan 0.000 0.436 52 D N 1.108 121.458 120.400 -0.083 0.000 2.441 52 D HA 0.247 4.887 4.640 0.000 0.000 0.287 52 D C 0.978 177.260 176.300 -0.030 0.000 1.198 52 D CA -0.078 53.891 54.000 -0.051 0.000 0.894 52 D CB 1.289 42.064 40.800 -0.040 0.000 1.070 52 D HN 0.369 nan 8.370 nan 0.000 0.499 53 V N 0.954 120.848 119.914 -0.034 0.000 2.317 53 V HA -0.237 3.883 4.120 0.000 0.000 0.251 53 V C 2.023 178.096 176.094 -0.036 0.000 1.065 53 V CA 1.490 63.769 62.300 -0.036 0.000 1.049 53 V CB -0.447 31.353 31.823 -0.038 0.000 0.651 53 V HN 0.315 nan 8.190 nan 0.000 0.450 54 E N 0.604 120.784 120.200 -0.034 0.000 2.164 54 E HA -0.255 4.095 4.350 0.000 0.000 0.206 54 E C 2.392 178.972 176.600 -0.034 0.000 1.032 54 E CA 2.291 58.669 56.400 -0.036 0.000 0.832 54 E CB -0.244 29.434 29.700 -0.037 0.000 0.742 54 E HN 0.700 nan 8.360 nan 0.000 0.460 55 R N -0.818 119.671 120.500 -0.018 0.000 2.074 55 R HA 0.168 4.508 4.340 0.000 0.000 0.218 55 R C 2.389 178.739 176.300 0.083 0.000 1.137 55 R CA 0.821 56.922 56.100 0.001 0.000 0.998 55 R CB -0.742 29.578 30.300 0.035 0.000 0.895 55 R HN 0.120 nan 8.270 nan 0.000 0.442 56 A N 2.231 125.105 122.820 0.090 0.000 2.009 56 A HA -0.242 4.078 4.320 0.000 0.000 0.222 56 A C 2.147 179.749 177.584 0.030 0.000 1.175 56 A CA 1.470 53.566 52.037 0.098 0.000 0.651 56 A CB -0.385 18.625 19.000 0.017 0.000 0.815 56 A HN 0.125 nan 8.150 nan 0.000 0.459 57 R N -1.654 118.829 120.500 -0.029 0.000 2.082 57 R HA -0.162 4.178 4.340 0.000 0.000 0.228 57 R C 2.049 178.311 176.300 -0.063 0.000 1.140 57 R CA 1.773 57.823 56.100 -0.083 0.000 0.920 57 R CB -1.532 28.721 30.300 -0.078 0.000 0.828 57 R HN 0.691 nan 8.270 nan 0.000 0.430 58 Y N 0.370 120.549 120.300 -0.201 0.000 2.029 58 Y HA -0.345 4.205 4.550 0.000 0.000 0.269 58 Y C 2.320 178.039 175.900 -0.302 0.000 1.201 58 Y CA 2.086 59.992 58.100 -0.323 0.000 1.115 58 Y CB -0.894 37.253 38.460 -0.522 0.000 0.945 58 Y HN 0.142 nan 8.280 nan 0.000 0.497 59 W N 0.073 121.484 121.300 0.184 0.000 2.342 59 W HA -0.196 4.464 4.660 0.000 0.000 0.297 59 W C 2.407 178.881 176.519 -0.076 0.000 1.213 59 W CA 1.037 58.422 57.345 0.067 0.000 1.251 59 W CB -0.446 29.091 29.460 0.128 0.000 1.136 59 W HN 0.125 nan 8.180 nan 0.000 0.526 60 L N 0.280 121.571 121.223 0.114 0.000 2.141 60 L HA -0.206 4.134 4.340 0.000 0.000 0.209 60 L C 2.726 179.560 176.870 -0.061 0.000 1.094 60 L CA 1.555 56.401 54.840 0.010 0.000 0.763 60 L CB -0.871 41.135 42.059 -0.088 0.000 0.908 60 L HN 0.028 nan 8.230 nan 0.000 0.437 61 S N -0.436 115.178 115.700 -0.144 0.000 2.406 61 S HA -0.109 4.361 4.470 0.000 0.000 0.228 61 S C 1.756 176.243 174.600 -0.189 0.000 1.020 61 S CA 0.999 59.089 58.200 -0.184 0.000 0.965 61 S CB -0.570 62.479 63.200 -0.253 0.000 0.798 61 S HN 0.317 nan 8.310 nan 0.000 0.488 62 V N -2.338 117.435 119.914 -0.235 0.000 3.235 62 V HA 0.664 4.784 4.120 0.000 0.000 0.259 62 V C 1.631 177.717 176.094 -0.013 0.000 1.133 62 V CA 0.655 62.855 62.300 -0.166 0.000 1.128 62 V CB -0.538 31.119 31.823 -0.277 0.000 0.757 62 V HN 0.749 nan 8.190 nan 0.000 0.469 63 G N -0.601 108.218 108.800 0.031 0.000 2.902 63 G HA2 0.148 4.108 3.960 0.000 0.000 0.215 63 G HA3 0.148 4.108 3.960 0.000 0.000 0.215 63 G C 0.401 175.344 174.900 0.072 0.000 0.976 63 G CA -0.011 45.119 45.100 0.049 0.000 0.794 63 G HN 1.244 nan 8.290 nan 0.000 0.557 64 A N 0.707 123.599 122.820 0.121 0.000 2.567 64 A HA 0.502 4.822 4.320 0.000 0.000 0.240 64 A C 0.371 177.993 177.584 0.063 0.000 1.053 64 A CA 0.811 52.907 52.037 0.098 0.000 0.755 64 A CB 0.224 19.326 19.000 0.170 0.000 0.978 64 A HN 0.241 nan 8.150 nan 0.000 0.507 65 Q N 2.968 122.790 119.800 0.038 0.000 2.454 65 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 65 Q C -2.609 173.409 176.000 0.030 0.000 1.034 65 Q CA -1.704 54.121 55.803 0.037 0.000 0.736 65 Q CB 2.003 30.757 28.738 0.026 0.000 1.210 65 Q HN 0.622 nan 8.270 nan 0.000 0.500 66 P HA 0.057 nan 4.420 nan 0.000 0.275 66 P C -0.194 177.114 177.300 0.014 0.000 1.227 66 P CA -0.065 63.056 63.100 0.035 0.000 0.781 66 P CB 0.975 32.720 31.700 0.075 0.000 0.906 67 T N 1.763 116.315 114.554 -0.003 0.000 2.748 67 T HA 0.018 4.368 4.350 0.000 0.000 0.304 67 T C 1.172 175.851 174.700 -0.035 0.000 1.041 67 T CA -0.286 61.806 62.100 -0.014 0.000 1.033 67 T CB 0.115 68.975 68.868 -0.014 0.000 0.995 67 T HN 0.388 nan 8.240 nan 0.000 0.536 68 D N 1.367 121.742 120.400 -0.042 0.000 2.106 68 D HA -0.118 4.522 4.640 0.000 0.000 0.194 68 D C 2.208 178.449 176.300 -0.097 0.000 0.988 68 D CA 1.869 55.831 54.000 -0.064 0.000 0.845 68 D CB -1.084 39.684 40.800 -0.053 0.000 0.990 68 D HN 0.739 nan 8.370 nan 0.000 0.448 69 T N -0.903 113.590 114.554 -0.103 0.000 3.440 69 T HA 0.133 4.483 4.350 0.000 0.000 0.260 69 T C 1.174 175.754 174.700 -0.200 0.000 1.188 69 T CA 0.988 62.994 62.100 -0.157 0.000 1.020 69 T CB -0.277 68.503 68.868 -0.146 0.000 0.963 69 T HN 0.163 nan 8.240 nan 0.000 0.556 70 A N 0.890 123.625 122.820 -0.140 0.000 1.970 70 A HA 0.346 4.666 4.320 0.000 0.000 0.204 70 A C 2.336 179.857 177.584 -0.106 0.000 1.325 70 A CA 0.467 52.432 52.037 -0.121 0.000 0.767 70 A CB -0.359 18.607 19.000 -0.057 0.000 0.949 70 A HN 0.486 nan 8.150 nan 0.000 0.481 71 R N -0.140 120.306 120.500 -0.090 0.000 2.062 71 R HA -0.113 4.227 4.340 0.000 0.000 0.229 71 R C 2.401 178.580 176.300 -0.201 0.000 1.128 71 R CA 1.285 57.324 56.100 -0.102 0.000 0.960 71 R CB -0.322 29.882 30.300 -0.159 0.000 0.855 71 R HN 0.343 nan 8.270 nan 0.000 0.432 72 R N 1.439 121.814 120.500 -0.209 0.000 2.165 72 R HA -0.198 4.142 4.340 0.000 0.000 0.254 72 R C 1.912 178.071 176.300 -0.234 0.000 1.153 72 R CA 1.955 57.925 56.100 -0.217 0.000 0.971 72 R CB -0.865 29.316 30.300 -0.199 0.000 0.878 72 R HN 0.412 nan 8.270 nan 0.000 0.449 73 L N 0.266 121.322 121.223 -0.277 0.000 2.240 73 L HA -0.045 4.295 4.340 0.000 0.000 0.211 73 L C 2.440 179.202 176.870 -0.180 0.000 1.106 73 L CA 0.489 55.136 54.840 -0.323 0.000 0.793 73 L CB -0.189 41.589 42.059 -0.468 0.000 0.927 73 L HN 0.153 nan 8.230 nan 0.000 0.446 74 L N -0.546 120.631 121.223 -0.077 0.000 2.395 74 L HA -0.099 4.241 4.340 0.000 0.000 0.218 74 L C 2.628 179.597 176.870 0.166 0.000 1.130 74 L CA 0.455 55.357 54.840 0.103 0.000 0.826 74 L CB -0.256 41.996 42.059 0.321 0.000 0.941 74 L HN 0.221 nan 8.230 nan 0.000 0.451 75 R N 0.719 121.184 120.500 -0.058 0.000 2.056 75 R HA -0.161 4.179 4.340 0.000 0.000 0.227 75 R C 1.966 178.250 176.300 -0.027 0.000 1.149 75 R CA 1.125 57.155 56.100 -0.117 0.000 0.937 75 R CB -0.230 29.921 30.300 -0.248 0.000 0.835 75 R HN 0.194 nan 8.270 nan 0.000 0.430 76 Q N -0.502 119.259 119.800 -0.065 0.000 2.285 76 Q HA -0.008 4.332 4.340 0.000 0.000 0.191 76 Q C -0.301 175.682 176.000 -0.028 0.000 0.860 76 Q CA 0.581 56.363 55.803 -0.035 0.000 1.015 76 Q CB 0.078 28.783 28.738 -0.056 0.000 1.118 76 Q HN 0.526 nan 8.270 nan 0.000 0.455 77 A N -1.161 121.659 122.820 0.000 0.000 2.710 77 A HA 0.405 4.725 4.320 0.000 0.000 0.212 77 A C 1.034 178.639 177.584 0.034 0.000 1.358 77 A CA 0.346 52.383 52.037 0.001 0.000 1.048 77 A CB 0.382 19.368 19.000 -0.024 0.000 1.345 77 A HN 0.587 nan 8.150 nan 0.000 0.583 78 G N -0.207 108.637 108.800 0.072 0.000 2.225 78 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 78 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 78 G C 0.688 175.637 174.900 0.083 0.000 1.060 78 G CA 0.433 45.582 45.100 0.081 0.000 0.833 78 G HN 0.956 nan 8.290 nan 0.000 0.498 79 V N -1.366 118.639 119.914 0.151 0.000 3.235 79 V HA 0.192 4.312 4.120 0.000 0.000 0.259 79 V C 1.859 177.837 176.094 -0.193 0.000 1.133 79 V CA 1.634 63.914 62.300 -0.034 0.000 1.128 79 V CB -0.454 31.311 31.823 -0.097 0.000 0.757 79 V HN 0.381 nan 8.190 nan 0.000 0.469 80 F N -0.649 119.288 119.950 -0.022 0.000 2.678 80 F HA 0.400 4.927 4.527 0.000 0.000 0.305 80 F C 1.204 176.995 175.800 -0.016 0.000 1.090 80 F CA -0.715 57.273 58.000 -0.019 0.000 1.272 80 F CB 0.048 39.036 39.000 -0.021 0.000 1.060 80 F HN -0.127 nan 8.300 nan 0.000 0.576 81 R N 2.568 123.151 120.500 0.138 0.000 2.216 81 R HA 0.120 4.460 4.340 0.000 0.000 0.332 81 R C 1.052 177.374 176.300 0.037 0.000 1.056 81 R CA -0.005 56.141 56.100 0.077 0.000 0.901 81 R CB 0.639 30.974 30.300 0.059 0.000 1.039 81 R HN 0.379 nan 8.270 nan 0.000 0.456 82 Q N 1.853 121.671 119.800 0.031 0.000 2.356 82 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 82 Q C 0.083 176.089 176.000 0.009 0.000 0.901 82 Q CA 0.028 55.839 55.803 0.012 0.000 0.938 82 Q CB 0.604 29.348 28.738 0.010 0.000 1.081 82 Q HN 0.670 nan 8.270 nan 0.000 0.517 83 E N 0.756 120.964 120.200 0.014 0.000 2.556 83 E HA -0.149 4.201 4.350 0.000 0.000 0.297 83 E C -1.214 175.392 176.600 0.009 0.000 1.306 83 E CA 1.667 58.074 56.400 0.011 0.000 1.181 83 E CB -1.560 28.143 29.700 0.006 0.000 1.875 83 E HN 0.573 nan 8.360 nan 0.000 0.591 84 A N 0.000 122.824 122.820 0.006 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.040 52.037 0.005 0.000 0.836 84 A CB 0.000 19.003 19.000 0.005 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486