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 2vxa_1_L DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.215 176.300 -0.142 0.000 2.045 3 D CA 0.000 53.882 54.000 -0.197 0.000 0.868 3 D CB 0.000 40.634 40.800 -0.277 0.000 0.688 4 H N -1.580 117.435 119.070 -0.092 0.000 2.703 4 H HA 0.578 5.132 4.556 -0.003 0.000 0.377 4 H C -0.306 174.859 175.328 -0.271 0.000 1.392 4 H CA -0.185 55.718 56.048 -0.240 0.000 1.458 4 H CB 1.308 30.823 29.762 -0.412 0.000 1.529 4 H HN 0.393 nan 8.280 nan 0.000 0.619 5 V N 1.272 121.030 119.914 -0.259 0.000 2.760 5 V HA 0.228 4.346 4.120 -0.003 0.000 0.309 5 V C -1.304 174.564 176.094 -0.377 0.000 1.077 5 V CA -0.782 61.405 62.300 -0.188 0.000 0.910 5 V CB 1.349 33.130 31.823 -0.070 0.000 1.008 5 V HN 0.549 nan 8.190 nan 0.000 0.424 6 Y N 2.021 122.325 120.300 0.008 0.000 2.524 6 Y HA 0.692 5.240 4.550 -0.004 0.000 0.344 6 Y C 0.024 175.787 175.900 -0.228 0.000 1.012 6 Y CA -1.000 57.051 58.100 -0.081 0.000 1.068 6 Y CB 1.888 40.426 38.460 0.131 0.000 1.249 6 Y HN 0.498 nan 8.280 nan 0.000 0.468 7 K N 2.190 122.326 120.400 -0.439 0.000 2.207 7 K HA 0.736 5.054 4.320 -0.003 0.000 0.255 7 K C -1.619 174.645 176.600 -0.559 0.000 0.941 7 K CA -0.475 55.498 56.287 -0.523 0.000 0.825 7 K CB 1.099 33.165 32.500 -0.724 0.000 1.119 7 K HN 0.717 nan 8.250 nan 0.000 0.430 8 I N 4.840 125.272 120.570 -0.230 0.000 2.389 8 I HA 0.275 4.443 4.170 -0.003 0.000 0.288 8 I C -0.523 175.584 176.117 -0.016 0.000 0.999 8 I CA -1.121 60.093 61.300 -0.144 0.000 1.129 8 I CB 1.754 39.705 38.000 -0.081 0.000 1.288 8 I HN 0.347 nan 8.210 nan 0.000 0.444 9 V N 1.901 121.857 119.914 0.070 0.000 2.815 9 V HA 0.593 4.711 4.120 -0.003 0.000 0.314 9 V C -0.496 175.627 176.094 0.049 0.000 1.064 9 V CA -0.739 61.617 62.300 0.093 0.000 0.952 9 V CB 1.934 33.856 31.823 0.164 0.000 1.020 9 V HN 0.802 nan 8.190 nan 0.000 0.439 10 E N 2.200 122.422 120.200 0.037 0.000 2.133 10 E HA 0.708 5.056 4.350 -0.003 0.000 0.274 10 E C -1.490 175.120 176.600 0.017 0.000 0.930 10 E CA -0.585 55.831 56.400 0.027 0.000 0.770 10 E CB 1.427 31.144 29.700 0.028 0.000 1.104 10 E HN 0.758 nan 8.360 nan 0.000 0.403 11 L N 2.610 123.838 121.223 0.009 0.000 2.371 11 L HA 0.523 4.861 4.340 -0.003 0.000 0.262 11 L C -0.226 176.643 176.870 -0.002 0.000 1.006 11 L CA -0.950 53.887 54.840 -0.005 0.000 0.818 11 L CB 2.321 44.364 42.059 -0.025 0.000 1.354 11 L HN 0.418 nan 8.230 nan 0.000 0.415 12 T N 0.300 114.852 114.554 -0.005 0.000 2.809 12 T HA 0.690 5.038 4.350 -0.003 0.000 0.284 12 T C -0.123 174.574 174.700 -0.006 0.000 0.992 12 T CA -0.428 61.674 62.100 0.003 0.000 0.957 12 T CB 1.031 69.906 68.868 0.013 0.000 0.942 12 T HN 0.740 nan 8.240 nan 0.000 0.439 13 G N 2.315 111.113 108.800 -0.003 0.000 2.425 13 G HA2 0.553 4.511 3.960 -0.003 0.000 0.302 13 G HA3 0.553 4.511 3.960 -0.003 0.000 0.302 13 G C -0.739 174.179 174.900 0.030 0.000 1.159 13 G CA -0.560 44.536 45.100 -0.006 0.000 0.865 13 G HN 0.806 nan 8.290 nan 0.000 0.515 14 S N -0.830 114.890 115.700 0.033 0.000 2.536 14 S HA 0.790 5.258 4.470 -0.003 0.000 0.298 14 S C -0.593 174.077 174.600 0.116 0.000 1.083 14 S CA -0.455 57.792 58.200 0.078 0.000 0.995 14 S CB 1.781 64.990 63.200 0.015 0.000 1.058 14 S HN 1.190 nan 8.310 nan 0.000 0.488 15 S N 2.945 118.770 115.700 0.207 0.000 2.548 15 S HA 0.510 4.978 4.470 -0.003 0.000 0.278 15 S C -2.659 172.127 174.600 0.309 0.000 1.150 15 S CA -0.987 57.334 58.200 0.202 0.000 0.907 15 S CB 1.824 65.095 63.200 0.119 0.000 1.108 15 S HN 0.503 nan 8.310 nan 0.000 0.459 16 P HA 0.120 nan 4.420 nan 0.000 0.242 16 P C 0.432 177.888 177.300 0.261 0.000 1.197 16 P CA 0.511 63.733 63.100 0.203 0.000 0.765 16 P CB 0.038 31.781 31.700 0.071 0.000 0.936 17 N N -0.427 118.380 118.700 0.179 0.000 2.432 17 N HA 0.156 4.894 4.740 -0.003 0.000 0.174 17 N C 1.265 176.657 175.510 -0.197 0.000 1.037 17 N CA 1.208 54.284 53.050 0.042 0.000 0.892 17 N CB 0.721 39.204 38.487 -0.006 0.000 1.049 17 N HN 0.201 nan 8.380 nan 0.000 0.442 18 G N -0.231 108.342 108.800 -0.377 0.000 2.343 18 G HA2 0.119 4.077 3.960 -0.003 0.000 0.289 18 G HA3 0.119 4.077 3.960 -0.003 0.000 0.289 18 G C 0.286 174.888 174.900 -0.496 0.000 1.295 18 G CA -0.609 43.931 45.100 -0.933 0.000 0.869 18 G HN -0.026 nan 8.290 nan 0.000 0.522 19 I N 0.271 120.535 120.570 -0.509 0.000 2.163 19 I HA -0.041 4.127 4.170 -0.003 0.000 0.240 19 I C 2.645 178.697 176.117 -0.108 0.000 1.081 19 I CA 1.664 62.842 61.300 -0.203 0.000 1.353 19 I CB -0.189 37.713 38.000 -0.164 0.000 1.054 19 I HN 0.618 nan 8.210 nan 0.000 0.407 20 E N 0.786 120.914 120.200 -0.122 0.000 2.110 20 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 20 E C 2.024 178.579 176.600 -0.076 0.000 0.988 20 E CA 1.123 57.480 56.400 -0.072 0.000 0.804 20 E CB -0.112 29.552 29.700 -0.059 0.000 0.745 20 E HN 0.423 nan 8.360 nan 0.000 0.458 21 E N 0.554 120.703 120.200 -0.084 0.000 2.047 21 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 21 E C 1.982 178.558 176.600 -0.039 0.000 0.987 21 E CA 1.241 57.607 56.400 -0.057 0.000 0.799 21 E CB -0.432 29.239 29.700 -0.049 0.000 0.752 21 E HN 0.293 nan 8.360 nan 0.000 0.449 22 A N 0.871 123.680 122.820 -0.019 0.000 1.883 22 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 22 A C 2.500 180.063 177.584 -0.035 0.000 1.186 22 A CA 1.992 54.038 52.037 0.015 0.000 0.624 22 A CB -1.075 17.974 19.000 0.081 0.000 0.822 22 A HN 0.254 nan 8.150 nan 0.000 0.444 23 V N -0.059 119.811 119.914 -0.073 0.000 2.453 23 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 23 V C 1.773 177.742 176.094 -0.208 0.000 1.048 23 V CA 2.659 64.861 62.300 -0.163 0.000 1.049 23 V CB -1.146 30.535 31.823 -0.237 0.000 0.672 23 V HN 0.626 nan 8.190 nan 0.000 0.457 24 N N 1.212 119.817 118.700 -0.158 0.000 2.069 24 N HA -0.212 4.526 4.740 -0.003 0.000 0.191 24 N C 1.697 177.143 175.510 -0.107 0.000 1.031 24 N CA 2.241 55.211 53.050 -0.135 0.000 0.852 24 N CB -0.426 38.009 38.487 -0.088 0.000 1.018 24 N HN 0.711 nan 8.380 nan 0.000 0.423 25 N N 0.315 118.969 118.700 -0.076 0.000 2.061 25 N HA -0.193 4.544 4.740 -0.003 0.000 0.193 25 N C 1.776 177.241 175.510 -0.074 0.000 1.030 25 N CA 1.048 54.063 53.050 -0.059 0.000 0.856 25 N CB -0.163 38.306 38.487 -0.031 0.000 1.023 25 N HN 0.256 nan 8.380 nan 0.000 0.424 26 A N 1.115 123.881 122.820 -0.089 0.000 1.933 26 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 26 A C 2.148 179.661 177.584 -0.118 0.000 1.175 26 A CA 1.018 52.999 52.037 -0.094 0.000 0.628 26 A CB -0.514 18.429 19.000 -0.095 0.000 0.814 26 A HN 0.191 nan 8.150 nan 0.000 0.444 27 I N -0.473 120.002 120.570 -0.158 0.000 2.286 27 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 27 I C 2.968 179.016 176.117 -0.116 0.000 1.104 27 I CA 0.815 62.020 61.300 -0.159 0.000 1.397 27 I CB -0.304 37.560 38.000 -0.225 0.000 1.072 27 I HN 0.356 nan 8.210 nan 0.000 0.417 28 A N 0.800 123.560 122.820 -0.099 0.000 1.869 28 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 28 A C 2.396 179.932 177.584 -0.081 0.000 1.203 28 A CA 1.720 53.710 52.037 -0.078 0.000 0.638 28 A CB -0.697 18.265 19.000 -0.063 0.000 0.831 28 A HN 0.253 nan 8.150 nan 0.000 0.450 29 R N -0.721 119.732 120.500 -0.078 0.000 2.159 29 R HA -0.112 4.226 4.340 -0.003 0.000 0.237 29 R C 2.285 178.527 176.300 -0.097 0.000 1.131 29 R CA 1.246 57.300 56.100 -0.077 0.000 0.982 29 R CB -0.590 29.671 30.300 -0.065 0.000 0.868 29 R HN 0.579 nan 8.270 nan 0.000 0.453 30 A N -0.246 122.506 122.820 -0.114 0.000 1.930 30 A HA 0.023 4.341 4.320 -0.003 0.000 0.215 30 A C 2.302 179.780 177.584 -0.177 0.000 1.176 30 A CA 1.317 53.263 52.037 -0.152 0.000 0.632 30 A CB -0.615 18.294 19.000 -0.151 0.000 0.819 30 A HN 0.401 nan 8.150 nan 0.000 0.445 31 G N -0.152 108.564 108.800 -0.139 0.000 2.432 31 G HA2 -0.199 3.758 3.960 -0.003 0.000 0.219 31 G HA3 -0.199 3.758 3.960 -0.003 0.000 0.219 31 G C 1.352 176.178 174.900 -0.124 0.000 1.135 31 G CA 0.997 46.020 45.100 -0.130 0.000 0.767 31 G HN 0.650 nan 8.290 nan 0.000 0.550 32 E N -0.643 119.493 120.200 -0.106 0.000 2.085 32 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 32 E C 2.498 179.034 176.600 -0.107 0.000 0.994 32 E CA 1.511 57.855 56.400 -0.093 0.000 0.801 32 E CB -0.105 29.549 29.700 -0.076 0.000 0.743 32 E HN 0.438 nan 8.360 nan 0.000 0.453 33 T N -0.525 113.951 114.554 -0.129 0.000 3.034 33 T HA 0.076 4.423 4.350 -0.003 0.000 0.248 33 T C 0.459 175.045 174.700 -0.190 0.000 1.040 33 T CA -0.119 61.900 62.100 -0.135 0.000 1.107 33 T CB 0.255 69.053 68.868 -0.118 0.000 0.932 33 T HN -0.178 nan 8.240 nan 0.000 0.474 34 L N 2.285 123.344 121.223 -0.274 0.000 2.335 34 L HA 0.683 5.021 4.340 -0.003 0.000 0.268 34 L C 0.215 176.883 176.870 -0.337 0.000 1.016 34 L CA -0.809 53.779 54.840 -0.419 0.000 0.805 34 L CB 1.395 42.947 42.059 -0.844 0.000 1.311 34 L HN 0.382 nan 8.230 nan 0.000 0.456 35 R N -0.746 119.552 120.500 -0.336 0.000 2.651 35 R HA 0.483 4.821 4.340 -0.003 0.000 0.278 35 R C -1.027 175.160 176.300 -0.187 0.000 1.010 35 R CA -0.726 55.178 56.100 -0.327 0.000 0.896 35 R CB 1.108 31.165 30.300 -0.407 0.000 1.211 35 R HN 0.731 nan 8.270 nan 0.000 0.456 36 H N 0.639 119.728 119.070 0.033 0.000 2.933 36 H HA -0.102 4.452 4.556 -0.003 0.000 0.301 36 H C -0.526 174.911 175.328 0.183 0.000 1.280 36 H CA 0.374 56.483 56.048 0.102 0.000 1.155 36 H CB -1.419 28.402 29.762 0.098 0.000 1.379 36 H HN 0.446 nan 8.280 nan 0.000 0.419 37 L N 0.761 122.094 121.223 0.182 0.000 2.562 37 L HA 0.014 4.352 4.340 -0.003 0.000 0.271 37 L C 1.576 178.587 176.870 0.235 0.000 1.167 37 L CA 0.350 55.300 54.840 0.184 0.000 0.917 37 L CB 0.401 42.498 42.059 0.063 0.000 1.187 37 L HN 0.372 nan 8.230 nan 0.000 0.482 38 R N 3.122 123.799 120.500 0.295 0.000 2.140 38 R HA 0.161 4.499 4.340 -0.003 0.000 0.200 38 R C -0.173 176.391 176.300 0.439 0.000 1.069 38 R CA 0.593 56.925 56.100 0.386 0.000 1.088 38 R CB 0.400 31.035 30.300 0.559 0.000 1.012 38 R HN 0.782 nan 8.270 nan 0.000 0.500 39 W N 0.371 121.757 121.300 0.144 0.000 3.075 39 W HA 0.596 5.255 4.660 -0.001 0.000 0.334 39 W C -1.393 175.254 176.519 0.215 0.000 1.243 39 W CA -1.527 55.886 57.345 0.112 0.000 1.170 39 W CB 0.473 29.916 29.460 -0.028 0.000 1.452 39 W HN -0.083 nan 8.180 nan 0.000 0.572 40 F N 0.031 120.012 119.950 0.052 0.000 2.650 40 F HA 0.800 5.325 4.527 -0.003 0.000 0.320 40 F C -1.182 174.688 175.800 0.117 0.000 1.091 40 F CA -1.467 56.488 58.000 -0.076 0.000 0.962 40 F CB 2.313 41.289 39.000 -0.039 0.000 1.363 40 F HN 0.595 nan 8.300 nan 0.000 0.482 41 E N 1.538 121.850 120.200 0.187 0.000 2.290 41 E HA 0.464 4.812 4.350 -0.003 0.000 0.274 41 E C -1.817 174.926 176.600 0.239 0.000 0.889 41 E CA -0.940 55.526 56.400 0.110 0.000 0.760 41 E CB 2.693 32.469 29.700 0.126 0.000 1.206 41 E HN 0.699 nan 8.360 nan 0.000 0.419 42 V N 4.977 125.026 119.914 0.225 0.000 2.479 42 V HA -0.020 4.098 4.120 -0.003 0.000 0.281 42 V C 1.257 177.425 176.094 0.123 0.000 1.031 42 V CA 0.365 62.785 62.300 0.199 0.000 1.038 42 V CB 1.033 32.967 31.823 0.185 0.000 0.981 42 V HN 0.687 nan 8.190 nan 0.000 0.478 43 V N 2.796 122.774 119.914 0.107 0.000 3.354 43 V HA 0.295 4.413 4.120 -0.003 0.000 0.258 43 V C 0.305 176.442 176.094 0.072 0.000 1.159 43 V CA 1.438 63.786 62.300 0.080 0.000 1.125 43 V CB 0.123 31.987 31.823 0.069 0.000 0.774 43 V HN 1.019 nan 8.190 nan 0.000 0.464 44 D N -1.463 118.986 120.400 0.081 0.000 2.706 44 D HA 0.319 4.957 4.640 -0.003 0.000 0.229 44 D C -1.153 175.202 176.300 0.092 0.000 1.145 44 D CA -0.038 54.007 54.000 0.075 0.000 0.746 44 D CB 1.382 42.218 40.800 0.061 0.000 2.093 44 D HN 0.116 nan 8.370 nan 0.000 0.473 45 T N 3.421 118.035 114.554 0.101 0.000 2.841 45 T HA 0.751 5.099 4.350 -0.003 0.000 0.285 45 T C -0.256 174.514 174.700 0.116 0.000 0.991 45 T CA -0.675 61.507 62.100 0.137 0.000 0.966 45 T CB 1.254 70.228 68.868 0.176 0.000 0.962 45 T HN 0.322 nan 8.240 nan 0.000 0.438 46 R N 0.838 121.404 120.500 0.109 0.000 2.922 46 R HA 0.908 5.246 4.340 -0.003 0.000 0.256 46 R C -0.429 175.881 176.300 0.017 0.000 1.138 46 R CA -1.243 54.889 56.100 0.053 0.000 0.995 46 R CB 2.117 32.442 30.300 0.041 0.000 1.226 46 R HN 0.798 nan 8.270 nan 0.000 0.481 47 G N -0.702 108.066 108.800 -0.054 0.000 2.547 47 G HA2 0.187 4.145 3.960 -0.003 0.000 0.291 47 G HA3 0.187 4.145 3.960 -0.003 0.000 0.291 47 G C -2.119 172.742 174.900 -0.066 0.000 1.471 47 G CA -0.526 44.502 45.100 -0.120 0.000 0.798 47 G HN 0.484 nan 8.290 nan 0.000 0.504 48 H N 0.137 119.142 119.070 -0.109 0.000 2.463 48 H HA 0.620 5.174 4.556 -0.004 0.000 0.332 48 H C -0.591 174.668 175.328 -0.115 0.000 1.127 48 H CA -0.266 55.752 56.048 -0.050 0.000 1.238 48 H CB 1.439 31.252 29.762 0.085 0.000 1.478 48 H HN 0.294 nan 8.280 nan 0.000 0.499 49 I N 3.610 123.835 120.570 -0.576 0.000 2.378 49 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 49 I C -0.465 175.415 176.117 -0.395 0.000 0.992 49 I CA -0.513 60.557 61.300 -0.383 0.000 1.154 49 I CB 1.923 39.753 38.000 -0.284 0.000 1.315 49 I HN 0.515 nan 8.210 nan 0.000 0.448 50 E N 4.087 124.186 120.200 -0.168 0.000 2.256 50 E HA 0.638 4.986 4.350 -0.003 0.000 0.268 50 E C 0.238 176.804 176.600 -0.055 0.000 0.877 50 E CA 0.269 56.633 56.400 -0.060 0.000 0.757 50 E CB 1.780 31.500 29.700 0.034 0.000 1.183 50 E HN 0.758 nan 8.360 nan 0.000 0.418 51 G N 3.179 111.955 108.800 -0.039 0.000 2.583 51 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.292 51 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.292 51 G C 0.611 175.479 174.900 -0.054 0.000 1.203 51 G CA 0.046 45.124 45.100 -0.037 0.000 0.987 51 G HN 1.115 nan 8.290 nan 0.000 0.554 52 G N 0.369 109.140 108.800 -0.049 0.000 4.044 52 G HA2 0.625 4.583 3.960 -0.003 0.000 0.297 52 G HA3 0.625 4.583 3.960 -0.003 0.000 0.297 52 G C 0.298 175.161 174.900 -0.061 0.000 1.101 52 G CA 0.727 45.794 45.100 -0.055 0.000 0.884 52 G HN 0.946 nan 8.290 nan 0.000 0.538 53 R N -1.261 119.194 120.500 -0.075 0.000 2.808 53 R HA 0.648 4.986 4.340 -0.003 0.000 0.272 53 R C -1.209 175.015 176.300 -0.127 0.000 0.995 53 R CA -0.943 55.111 56.100 -0.077 0.000 0.917 53 R CB 1.698 31.973 30.300 -0.041 0.000 1.217 53 R HN -0.137 nan 8.270 nan 0.000 0.471 54 V N 2.938 122.757 119.914 -0.159 0.000 2.470 54 V HA 0.016 4.134 4.120 -0.003 0.000 0.276 54 V C 0.580 176.548 176.094 -0.211 0.000 1.040 54 V CA -0.218 61.911 62.300 -0.286 0.000 1.008 54 V CB 0.584 32.081 31.823 -0.542 0.000 0.990 54 V HN 0.998 nan 8.190 nan 0.000 0.477 55 N N 3.552 122.124 118.700 -0.213 0.000 2.294 55 N HA 0.032 4.770 4.740 -0.003 0.000 0.186 55 N C 0.149 175.376 175.510 -0.471 0.000 1.107 55 N CA 0.060 52.941 53.050 -0.282 0.000 0.884 55 N CB 0.398 38.716 38.487 -0.281 0.000 1.030 55 N HN 0.771 nan 8.380 nan 0.000 0.482 56 H N -1.216 117.819 119.070 -0.058 0.000 2.759 56 H HA 0.366 4.920 4.556 -0.004 0.000 0.354 56 H C -1.508 173.739 175.328 -0.135 0.000 1.074 56 H CA -0.689 55.354 56.048 -0.009 0.000 1.226 56 H CB 0.951 30.726 29.762 0.021 0.000 1.648 56 H HN 0.026 nan 8.280 nan 0.000 0.529 57 W N 2.560 123.948 121.300 0.147 0.000 2.361 57 W HA 0.432 5.090 4.660 -0.003 0.000 0.309 57 W C -0.509 176.057 176.519 0.078 0.000 1.122 57 W CA -0.505 56.893 57.345 0.090 0.000 1.208 57 W CB 1.210 30.702 29.460 0.055 0.000 1.246 57 W HN 0.470 nan 8.180 nan 0.000 0.490 58 Q N 2.559 122.507 119.800 0.246 0.000 2.363 58 Q HA 0.459 4.797 4.340 -0.003 0.000 0.265 58 Q C -0.981 175.105 176.000 0.143 0.000 1.032 58 Q CA -0.675 55.218 55.803 0.148 0.000 0.746 58 Q CB 2.032 30.818 28.738 0.080 0.000 1.237 58 Q HN 0.201 nan 8.270 nan 0.000 0.475 59 V N 2.191 122.180 119.914 0.125 0.000 2.370 59 V HA 0.413 4.531 4.120 -0.003 0.000 0.283 59 V C 0.283 176.418 176.094 0.068 0.000 1.023 59 V CA -0.541 61.822 62.300 0.106 0.000 0.857 59 V CB 1.573 33.456 31.823 0.099 0.000 0.985 59 V HN 0.771 nan 8.190 nan 0.000 0.443 60 T N 3.928 118.523 114.554 0.069 0.000 2.907 60 T HA 0.739 5.087 4.350 -0.003 0.000 0.284 60 T C -0.878 173.863 174.700 0.068 0.000 1.004 60 T CA -0.437 61.695 62.100 0.053 0.000 1.063 60 T CB 1.646 70.540 68.868 0.044 0.000 0.992 60 T HN 0.499 nan 8.240 nan 0.000 0.483 61 V N 3.138 123.087 119.914 0.058 0.000 3.012 61 V HA 0.590 4.708 4.120 -0.003 0.000 0.307 61 V C -1.252 174.885 176.094 0.072 0.000 1.166 61 V CA -0.953 61.402 62.300 0.091 0.000 0.974 61 V CB 2.576 34.428 31.823 0.050 0.000 1.040 61 V HN 1.039 nan 8.190 nan 0.000 0.428 62 K N 3.362 123.821 120.400 0.098 0.000 2.274 62 K HA 0.767 5.085 4.320 -0.003 0.000 0.262 62 K C -1.420 175.175 176.600 -0.008 0.000 0.961 62 K CA -0.523 55.787 56.287 0.039 0.000 0.833 62 K CB 2.098 34.621 32.500 0.039 0.000 1.102 62 K HN 0.453 nan 8.250 nan 0.000 0.436 63 V N 1.965 121.842 119.914 -0.062 0.000 2.495 63 V HA 0.490 4.607 4.120 -0.003 0.000 0.298 63 V C 0.257 176.184 176.094 -0.279 0.000 1.031 63 V CA -0.896 61.331 62.300 -0.122 0.000 0.871 63 V CB 1.773 33.589 31.823 -0.012 0.000 0.988 63 V HN 0.911 nan 8.190 nan 0.000 0.432 64 G N 4.100 112.445 108.800 -0.758 0.000 2.372 64 G HA2 0.755 4.713 3.960 -0.003 0.000 0.323 64 G HA3 0.755 4.713 3.960 -0.003 0.000 0.323 64 G C -1.122 173.571 174.900 -0.346 0.000 1.152 64 G CA -0.364 44.064 45.100 -1.120 0.000 0.906 64 G HN 0.733 nan 8.290 nan 0.000 0.460 65 F N -0.591 119.293 119.950 -0.109 0.000 2.601 65 F HA 0.668 5.193 4.527 -0.003 0.000 0.309 65 F C -0.117 175.821 175.800 0.230 0.000 1.089 65 F CA -1.361 56.707 58.000 0.114 0.000 0.940 65 F CB 0.946 39.969 39.000 0.040 0.000 1.273 65 F HN 0.364 nan 8.300 nan 0.000 0.450 66 T N 3.812 118.577 114.554 0.352 0.000 2.870 66 T HA 0.361 4.709 4.350 -0.003 0.000 0.300 66 T C 0.024 174.750 174.700 0.043 0.000 0.989 66 T CA -0.199 61.885 62.100 -0.026 0.000 1.139 66 T CB 0.441 69.170 68.868 -0.231 0.000 0.920 66 T HN 0.522 nan 8.240 nan 0.000 0.537 67 L N 3.732 124.876 121.223 -0.132 0.000 2.276 67 L HA 0.279 4.617 4.340 -0.003 0.000 0.286 67 L C 0.889 177.701 176.870 -0.095 0.000 1.061 67 L CA -0.425 54.394 54.840 -0.035 0.000 0.807 67 L CB 0.997 43.014 42.059 -0.071 0.000 1.177 67 L HN 0.783 nan 8.230 nan 0.000 0.429 68 E N 2.080 122.265 120.200 -0.023 0.000 2.645 68 E HA 0.626 4.974 4.350 -0.003 0.000 0.198 68 E C 0.465 177.064 176.600 -0.001 0.000 1.091 68 E CA -0.100 56.267 56.400 -0.054 0.000 1.096 68 E CB 0.103 29.751 29.700 -0.086 0.000 2.013 68 E HN 0.545 nan 8.360 nan 0.000 0.537 69 G N 0.000 108.816 108.800 0.026 0.000 5.446 69 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 69 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925