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 2f4v_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 2.637 122.525 119.914 -0.044 0.000 2.904 2 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 2 V C -0.881 175.151 176.094 -0.103 0.000 1.067 2 V CA 0.124 62.363 62.300 -0.101 0.000 1.044 2 V CB 1.574 33.301 31.823 -0.160 0.000 1.050 2 V HN 0.944 nan 8.190 nan 0.000 0.475 3 K N 5.758 126.075 120.400 -0.139 0.000 2.581 3 K HA 0.476 4.796 4.320 -0.000 0.000 0.249 3 K C -1.155 175.367 176.600 -0.129 0.000 0.966 3 K CA -0.535 55.692 56.287 -0.099 0.000 0.811 3 K CB 2.001 34.471 32.500 -0.051 0.000 1.223 3 K HN 0.696 nan 8.250 nan 0.000 0.438 4 I N 4.920 125.425 120.570 -0.108 0.000 2.598 4 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 4 I C 0.613 176.702 176.117 -0.046 0.000 1.140 4 I CA 0.626 61.873 61.300 -0.088 0.000 1.420 4 I CB 0.120 38.091 38.000 -0.048 0.000 1.387 4 I HN 0.647 nan 8.210 nan 0.000 0.553 5 R N 5.022 125.501 120.500 -0.035 0.000 3.000 5 R HA 0.298 4.638 4.340 -0.000 0.000 0.280 5 R C -2.392 173.938 176.300 0.051 0.000 0.950 5 R CA -0.804 55.298 56.100 0.004 0.000 0.822 5 R CB 0.478 30.785 30.300 0.012 0.000 1.445 5 R HN 0.356 nan 8.270 nan 0.000 0.492 6 L N 0.716 122.001 121.223 0.103 0.000 2.416 6 L HA 0.850 5.190 4.340 -0.000 0.000 0.262 6 L C -0.109 176.943 176.870 0.304 0.000 1.093 6 L CA 0.243 55.220 54.840 0.229 0.000 0.801 6 L CB 1.515 43.721 42.059 0.245 0.000 1.191 6 L HN 0.893 nan 8.230 nan 0.000 0.459 7 A N 1.650 124.727 122.820 0.428 0.000 2.517 7 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 7 A C -1.076 176.732 177.584 0.373 0.000 1.050 7 A CA -0.753 51.508 52.037 0.373 0.000 0.694 7 A CB 1.421 20.703 19.000 0.469 0.000 1.277 7 A HN 0.450 nan 8.150 nan 0.000 0.400 8 R N 1.317 121.851 120.500 0.057 0.000 2.312 8 R HA 0.640 4.980 4.340 -0.000 0.000 0.311 8 R C -1.010 175.073 176.300 -0.361 0.000 1.004 8 R CA -0.088 55.916 56.100 -0.161 0.000 0.902 8 R CB 0.497 30.662 30.300 -0.224 0.000 1.073 8 R HN 0.797 nan 8.270 nan 0.000 0.457 9 F N -0.505 119.371 119.950 -0.123 0.000 2.964 9 F HA 0.181 4.708 4.527 -0.000 0.000 0.371 9 F C 1.580 177.318 175.800 -0.104 0.000 1.026 9 F CA -0.103 57.854 58.000 -0.072 0.000 1.106 9 F CB 0.512 39.495 39.000 -0.027 0.000 1.135 9 F HN 0.683 nan 8.300 nan 0.000 0.557 10 G N 0.474 109.292 108.800 0.030 0.000 2.679 10 G HA2 0.384 4.344 3.960 -0.000 0.000 0.158 10 G HA3 0.384 4.344 3.960 -0.000 0.000 0.158 10 G C -0.235 174.645 174.900 -0.034 0.000 1.702 10 G CA 0.499 45.605 45.100 0.008 0.000 1.041 10 G HN 0.191 nan 8.290 nan 0.000 0.507 11 S N -2.157 113.529 115.700 -0.024 0.000 2.587 11 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 11 S C -0.841 173.724 174.600 -0.058 0.000 1.154 11 S CA -0.926 57.246 58.200 -0.047 0.000 0.824 11 S CB 1.710 64.887 63.200 -0.038 0.000 1.118 11 S HN 0.686 nan 8.310 nan 0.000 0.462 12 K N 1.062 121.394 120.400 -0.113 0.000 2.579 12 K HA -0.165 4.155 4.320 -0.000 0.000 0.277 12 K C 0.053 176.541 176.600 -0.186 0.000 0.985 12 K CA 0.840 56.985 56.287 -0.236 0.000 1.088 12 K CB -0.111 32.198 32.500 -0.318 0.000 0.836 12 K HN 0.797 nan 8.250 nan 0.000 0.487 13 H N -0.235 118.844 119.070 0.015 0.000 3.012 13 H HA -0.254 4.302 4.556 -0.000 0.000 0.292 13 H C -0.333 175.013 175.328 0.031 0.000 1.074 13 H CA 1.422 57.483 56.048 0.022 0.000 1.187 13 H CB -1.333 28.439 29.762 0.016 0.000 1.329 13 H HN 0.562 nan 8.280 nan 0.000 0.343 14 N N 0.341 119.103 118.700 0.103 0.000 2.711 14 N HA 0.164 4.904 4.740 -0.000 0.000 0.263 14 N C -2.884 172.704 175.510 0.132 0.000 1.667 14 N CA -1.501 51.619 53.050 0.116 0.000 0.785 14 N CB 0.965 39.519 38.487 0.112 0.000 1.231 14 N HN -0.056 nan 8.380 nan 0.000 0.503 15 P HA 0.163 nan 4.420 nan 0.000 0.268 15 P C -0.858 176.578 177.300 0.227 0.000 1.205 15 P CA 0.323 63.432 63.100 0.017 0.000 0.771 15 P CB 0.757 32.438 31.700 -0.032 0.000 0.858 16 H N 0.502 119.523 119.070 -0.082 0.000 2.690 16 H HA 0.527 5.083 4.556 -0.000 0.000 0.368 16 H C -0.302 175.033 175.328 0.013 0.000 1.150 16 H CA -0.217 55.844 56.048 0.022 0.000 1.174 16 H CB 0.690 30.480 29.762 0.048 0.000 1.684 16 H HN 0.322 nan 8.280 nan 0.000 0.538 17 Y N 0.143 120.606 120.300 0.272 0.000 2.596 17 Y HA 0.593 5.143 4.550 -0.000 0.000 0.326 17 Y C 0.365 176.435 175.900 0.284 0.000 1.167 17 Y CA -0.862 57.435 58.100 0.329 0.000 1.246 17 Y CB 1.403 40.086 38.460 0.373 0.000 1.347 17 Y HN 0.276 nan 8.280 nan 0.000 0.515 18 R N 1.462 122.217 120.500 0.424 0.000 2.507 18 R HA 0.373 4.713 4.340 -0.000 0.000 0.298 18 R C -1.408 174.980 176.300 0.147 0.000 1.087 18 R CA -0.673 55.540 56.100 0.188 0.000 0.917 18 R CB 1.225 31.504 30.300 -0.035 0.000 1.173 18 R HN 0.595 nan 8.270 nan 0.000 0.472 19 I N 2.521 123.156 120.570 0.108 0.000 2.932 19 I HA -0.036 4.134 4.170 -0.000 0.000 0.295 19 I C 0.235 176.300 176.117 -0.085 0.000 1.227 19 I CA 0.946 62.257 61.300 0.019 0.000 1.429 19 I CB 0.625 38.622 38.000 -0.005 0.000 1.339 19 I HN 0.214 nan 8.210 nan 0.000 0.589 20 V N 5.683 125.531 119.914 -0.110 0.000 3.108 20 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 20 V C -0.937 175.045 176.094 -0.186 0.000 1.436 20 V CA -0.757 61.411 62.300 -0.220 0.000 1.001 20 V CB 2.537 34.219 31.823 -0.235 0.000 1.141 20 V HN 0.344 nan 8.190 nan 0.000 0.443 21 V N 2.790 122.553 119.914 -0.252 0.000 2.539 21 V HA 0.883 5.003 4.120 -0.000 0.000 0.292 21 V C 0.139 176.116 176.094 -0.195 0.000 1.045 21 V CA -0.089 61.990 62.300 -0.369 0.000 0.945 21 V CB 1.615 32.952 31.823 -0.811 0.000 0.993 21 V HN 1.004 nan 8.190 nan 0.000 0.464 22 T N 1.056 115.506 114.554 -0.174 0.000 2.739 22 T HA 0.236 4.586 4.350 -0.000 0.000 0.303 22 T C -1.712 172.935 174.700 -0.087 0.000 1.389 22 T CA -0.541 61.529 62.100 -0.052 0.000 1.001 22 T CB 1.902 70.794 68.868 0.041 0.000 1.436 22 T HN 0.848 nan 8.240 nan 0.000 0.500 23 D N 0.952 121.329 120.400 -0.039 0.000 2.304 23 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 23 D C 1.366 177.654 176.300 -0.019 0.000 1.107 23 D CA 0.383 54.363 54.000 -0.034 0.000 0.885 23 D CB 1.794 42.585 40.800 -0.015 0.000 1.192 23 D HN 0.675 nan 8.370 nan 0.000 0.436 24 A N 5.688 128.495 122.820 -0.021 0.000 1.881 24 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 24 A C 2.082 179.667 177.584 0.001 0.000 1.215 24 A CA 1.992 54.024 52.037 -0.010 0.000 0.648 24 A CB -0.437 18.558 19.000 -0.009 0.000 0.832 24 A HN 0.797 nan 8.150 nan 0.000 0.455 25 R N -0.939 119.561 120.500 0.001 0.000 2.122 25 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 25 R C 0.821 177.127 176.300 0.009 0.000 1.129 25 R CA 1.124 57.227 56.100 0.005 0.000 0.925 25 R CB -0.569 29.733 30.300 0.004 0.000 0.850 25 R HN 0.336 nan 8.270 nan 0.000 0.431 26 R N 3.137 123.643 120.500 0.011 0.000 2.474 26 R HA -0.102 4.238 4.340 -0.000 0.000 0.275 26 R C -0.037 176.276 176.300 0.021 0.000 0.945 26 R CA 0.862 56.972 56.100 0.016 0.000 1.115 26 R CB 0.112 30.427 30.300 0.025 0.000 0.874 26 R HN 0.330 nan 8.270 nan 0.000 0.421 27 K N 2.117 122.526 120.400 0.015 0.000 2.457 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.269 27 K C 1.373 177.990 176.600 0.029 0.000 0.969 27 K CA 0.352 56.648 56.287 0.014 0.000 0.921 27 K CB 0.340 32.841 32.500 0.000 0.000 0.940 27 K HN 0.569 nan 8.250 nan 0.000 0.517 28 R N 0.482 121.000 120.500 0.029 0.000 2.092 28 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 28 R C 0.342 176.678 176.300 0.060 0.000 1.119 28 R CA 1.885 58.017 56.100 0.052 0.000 0.970 28 R CB 0.032 30.364 30.300 0.053 0.000 0.864 28 R HN 0.638 nan 8.270 nan 0.000 0.440 29 D N -0.195 120.211 120.400 0.010 0.000 2.402 29 D HA 0.258 4.898 4.640 -0.000 0.000 0.216 29 D C -0.076 176.196 176.300 -0.047 0.000 1.128 29 D CA 0.341 54.311 54.000 -0.051 0.000 0.833 29 D CB 1.184 41.907 40.800 -0.128 0.000 0.971 29 D HN 0.443 nan 8.370 nan 0.000 0.503 30 G N -0.305 108.504 108.800 0.014 0.000 3.209 30 G HA2 0.285 4.245 3.960 -0.000 0.000 0.236 30 G HA3 0.285 4.245 3.960 -0.000 0.000 0.236 30 G C -0.604 174.306 174.900 0.017 0.000 1.329 30 G CA -0.793 44.304 45.100 -0.005 0.000 1.015 30 G HN 0.038 nan 8.290 nan 0.000 0.571 31 K N 0.029 120.401 120.400 -0.047 0.000 2.504 31 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 31 K C -0.430 176.164 176.600 -0.009 0.000 1.025 31 K CA 0.251 56.465 56.287 -0.122 0.000 1.093 31 K CB -0.246 32.194 32.500 -0.100 0.000 0.873 31 K HN 0.524 nan 8.250 nan 0.000 0.483 32 Y N 1.763 122.090 120.300 0.046 0.000 2.699 32 Y HA 0.465 5.015 4.550 -0.000 0.000 0.326 32 Y C 0.669 176.580 175.900 0.019 0.000 1.141 32 Y CA -1.209 56.905 58.100 0.024 0.000 1.246 32 Y CB 0.544 39.031 38.460 0.044 0.000 1.426 32 Y HN 0.331 nan 8.280 nan 0.000 0.559 33 I N -1.342 119.430 120.570 0.337 0.000 4.035 33 I HA 0.368 4.538 4.170 -0.000 0.000 0.321 33 I C -0.371 175.938 176.117 0.320 0.000 1.289 33 I CA 0.321 61.764 61.300 0.239 0.000 1.236 33 I CB 0.439 38.495 38.000 0.093 0.000 1.076 33 I HN 0.619 nan 8.210 nan 0.000 0.418 34 E N 1.987 122.372 120.200 0.308 0.000 2.537 34 E HA 0.178 4.528 4.350 -0.000 0.000 0.301 34 E C -1.184 175.343 176.600 -0.122 0.000 0.990 34 E CA -0.618 55.908 56.400 0.209 0.000 0.828 34 E CB 1.941 31.832 29.700 0.319 0.000 1.243 34 E HN 0.100 nan 8.360 nan 0.000 0.414 35 K N 4.669 124.963 120.400 -0.177 0.000 2.322 35 K HA 0.263 4.583 4.320 -0.000 0.000 0.283 35 K C 0.462 177.030 176.600 -0.054 0.000 1.042 35 K CA 0.100 56.226 56.287 -0.270 0.000 0.958 35 K CB 0.357 32.748 32.500 -0.182 0.000 0.984 35 K HN 0.586 nan 8.250 nan 0.000 0.473 36 I N -0.081 120.457 120.570 -0.053 0.000 4.541 36 I HA 0.431 4.601 4.170 -0.000 0.000 0.337 36 I C 0.261 176.361 176.117 -0.029 0.000 1.338 36 I CA -0.717 60.586 61.300 0.006 0.000 1.244 36 I CB 1.238 39.277 38.000 0.064 0.000 1.417 36 I HN 0.654 nan 8.210 nan 0.000 0.501 37 G N 0.871 109.651 108.800 -0.032 0.000 2.489 37 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 37 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 37 G C -1.847 173.088 174.900 0.059 0.000 1.487 37 G CA -0.700 44.361 45.100 -0.065 0.000 0.795 37 G HN 0.224 nan 8.290 nan 0.000 0.513 38 Y N -0.971 119.343 120.300 0.023 0.000 2.567 38 Y HA 0.871 5.421 4.550 -0.000 0.000 0.333 38 Y C -0.729 175.285 175.900 0.189 0.000 1.106 38 Y CA -1.846 56.306 58.100 0.086 0.000 1.157 38 Y CB 1.961 40.457 38.460 0.061 0.000 1.277 38 Y HN 0.774 nan 8.280 nan 0.000 0.490 39 Y N 0.793 121.269 120.300 0.292 0.000 2.492 39 Y HA 0.547 5.097 4.550 -0.000 0.000 0.346 39 Y C -2.117 173.979 175.900 0.327 0.000 0.997 39 Y CA -1.744 56.493 58.100 0.228 0.000 1.025 39 Y CB 2.201 40.745 38.460 0.139 0.000 1.263 39 Y HN 0.813 nan 8.280 nan 0.000 0.454 40 D N 6.567 126.738 120.400 -0.381 0.000 2.593 40 D HA 0.436 5.076 4.640 -0.000 0.000 0.251 40 D C -2.441 173.414 176.300 -0.740 0.000 1.140 40 D CA -2.546 51.132 54.000 -0.537 0.000 0.855 40 D CB 2.895 43.576 40.800 -0.198 0.000 1.267 40 D HN 0.329 nan 8.370 nan 0.000 0.532 41 P HA -0.042 nan 4.420 nan 0.000 0.215 41 P C 1.002 178.187 177.300 -0.192 0.000 1.157 41 P CA 0.864 63.784 63.100 -0.301 0.000 0.859 41 P CB 0.193 31.866 31.700 -0.045 0.000 0.786 42 R N 0.253 120.631 120.500 -0.204 0.000 2.339 42 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 42 R C 0.106 176.236 176.300 -0.283 0.000 1.018 42 R CA 0.359 56.345 56.100 -0.189 0.000 1.036 42 R CB -1.067 29.160 30.300 -0.122 0.000 0.899 42 R HN 0.131 nan 8.270 nan 0.000 0.473 43 K N 1.331 121.512 120.400 -0.366 0.000 3.834 43 K HA -0.169 4.151 4.320 -0.000 0.000 0.276 43 K C 0.300 176.736 176.600 -0.274 0.000 0.850 43 K CA 1.258 57.218 56.287 -0.544 0.000 0.704 43 K CB -1.988 29.541 32.500 -1.618 0.000 1.644 43 K HN 0.436 nan 8.250 nan 0.000 0.440 44 T N -3.496 110.999 114.554 -0.100 0.000 3.081 44 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 44 T C 0.862 175.590 174.700 0.047 0.000 1.100 44 T CA 0.500 62.581 62.100 -0.032 0.000 1.038 44 T CB 0.310 69.170 68.868 -0.012 0.000 0.962 44 T HN 0.562 nan 8.240 nan 0.000 0.516 45 T N 0.813 115.440 114.554 0.122 0.000 2.856 45 T HA 0.419 4.769 4.350 -0.000 0.000 0.283 45 T C -2.348 172.520 174.700 0.280 0.000 1.008 45 T CA -2.120 60.086 62.100 0.177 0.000 0.997 45 T CB 1.710 70.693 68.868 0.192 0.000 0.992 45 T HN -0.275 nan 8.240 nan 0.000 0.454 46 P HA -0.005 nan 4.420 nan 0.000 0.224 46 P C 0.176 177.611 177.300 0.224 0.000 1.138 46 P CA 1.006 64.243 63.100 0.229 0.000 0.780 46 P CB 0.132 31.912 31.700 0.134 0.000 0.755 47 D N -1.493 119.049 120.400 0.237 0.000 2.957 47 D HA 0.051 4.691 4.640 -0.000 0.000 0.352 47 D C 0.485 176.887 176.300 0.170 0.000 1.352 47 D CA -0.387 53.697 54.000 0.140 0.000 0.831 47 D CB -0.115 40.790 40.800 0.176 0.000 1.147 47 D HN 0.240 nan 8.370 nan 0.000 0.467 48 W N 1.065 122.423 121.300 0.096 0.000 3.310 48 W HA 0.320 4.980 4.660 -0.000 0.000 0.259 48 W C -0.570 176.016 176.519 0.111 0.000 1.324 48 W CA -0.346 57.053 57.345 0.090 0.000 1.636 48 W CB -0.463 29.011 29.460 0.024 0.000 1.104 48 W HN 0.023 nan 8.180 nan 0.000 0.722 49 L N 1.083 122.108 121.223 -0.331 0.000 2.676 49 L HA 0.455 4.795 4.340 -0.000 0.000 0.262 49 L C -1.005 175.590 176.870 -0.458 0.000 0.932 49 L CA -0.342 54.300 54.840 -0.330 0.000 0.932 49 L CB 1.732 43.550 42.059 -0.402 0.000 1.355 49 L HN -0.123 nan 8.230 nan 0.000 0.421 50 K N 3.105 123.104 120.400 -0.667 0.000 2.444 50 K HA 0.900 5.220 4.320 -0.000 0.000 0.252 50 K C -1.212 175.108 176.600 -0.468 0.000 0.993 50 K CA -0.547 55.398 56.287 -0.571 0.000 0.847 50 K CB 2.380 34.490 32.500 -0.651 0.000 1.340 50 K HN 0.437 nan 8.250 nan 0.000 0.446 51 V N -0.355 119.387 119.914 -0.288 0.000 5.482 51 V HA 0.032 4.152 4.120 -0.000 0.000 0.845 51 V C -0.626 175.391 176.094 -0.128 0.000 2.392 51 V CA -0.836 61.350 62.300 -0.191 0.000 4.191 51 V CB 0.223 31.939 31.823 -0.178 0.000 0.611 51 V HN 1.007 nan 8.190 nan 0.000 0.649 52 D N 1.996 122.333 120.400 -0.106 0.000 8.176 52 D HA -0.162 4.478 4.640 -0.000 0.000 0.129 52 D C 1.290 177.552 176.300 -0.063 0.000 1.240 52 D CA 1.376 55.336 54.000 -0.066 0.000 0.870 52 D CB 0.657 41.438 40.800 -0.033 0.000 1.709 52 D HN 0.535 nan 8.370 nan 0.000 0.979 53 V N 2.998 122.867 119.914 -0.075 0.000 2.261 53 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 53 V C 2.470 178.527 176.094 -0.061 0.000 1.047 53 V CA 2.078 64.327 62.300 -0.084 0.000 1.015 53 V CB -0.976 30.796 31.823 -0.085 0.000 0.642 53 V HN 0.647 nan 8.190 nan 0.000 0.446 54 E N 0.911 121.083 120.200 -0.047 0.000 2.164 54 E HA -0.287 4.063 4.350 -0.000 0.000 0.206 54 E C 2.255 178.848 176.600 -0.012 0.000 1.032 54 E CA 2.268 58.646 56.400 -0.036 0.000 0.832 54 E CB -0.238 29.435 29.700 -0.045 0.000 0.742 54 E HN 0.576 nan 8.360 nan 0.000 0.460 55 R N -1.007 119.495 120.500 0.003 0.000 2.103 55 R HA 0.280 4.620 4.340 -0.000 0.000 0.212 55 R C 2.409 178.797 176.300 0.147 0.000 1.107 55 R CA 0.685 56.818 56.100 0.056 0.000 1.025 55 R CB -0.527 29.803 30.300 0.050 0.000 0.929 55 R HN 0.258 nan 8.270 nan 0.000 0.456 56 A N 1.974 124.851 122.820 0.095 0.000 1.896 56 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 56 A C 2.207 179.815 177.584 0.040 0.000 1.206 56 A CA 1.751 53.829 52.037 0.067 0.000 0.647 56 A CB -0.632 18.333 19.000 -0.057 0.000 0.828 56 A HN 0.213 nan 8.150 nan 0.000 0.455 57 R N -2.252 118.237 120.500 -0.018 0.000 2.080 57 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 57 R C 2.163 178.473 176.300 0.016 0.000 1.137 57 R CA 2.020 58.100 56.100 -0.033 0.000 0.943 57 R CB -0.657 29.616 30.300 -0.044 0.000 0.846 57 R HN 0.765 nan 8.270 nan 0.000 0.431 58 Y N -0.174 120.066 120.300 -0.100 0.000 2.014 58 Y HA -0.358 4.192 4.550 -0.000 0.000 0.272 58 Y C 2.082 177.906 175.900 -0.127 0.000 1.164 58 Y CA 2.187 60.179 58.100 -0.180 0.000 1.114 58 Y CB -0.717 37.539 38.460 -0.339 0.000 0.961 58 Y HN 0.153 nan 8.280 nan 0.000 0.489 59 W N 0.561 121.776 121.300 -0.142 0.000 2.342 59 W HA -0.254 4.406 4.660 -0.000 0.000 0.297 59 W C 2.308 178.677 176.519 -0.249 0.000 1.213 59 W CA 1.147 58.329 57.345 -0.272 0.000 1.251 59 W CB -0.280 29.161 29.460 -0.033 0.000 1.136 59 W HN 0.181 nan 8.180 nan 0.000 0.526 60 L N 0.068 121.334 121.223 0.073 0.000 2.083 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 60 L C 2.536 179.380 176.870 -0.042 0.000 1.083 60 L CA 1.638 56.491 54.840 0.022 0.000 0.752 60 L CB -1.283 40.783 42.059 0.013 0.000 0.899 60 L HN 0.013 nan 8.230 nan 0.000 0.433 61 S N -0.539 115.082 115.700 -0.132 0.000 2.595 61 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 61 S C 1.122 175.607 174.600 -0.192 0.000 0.974 61 S CA 0.721 58.830 58.200 -0.153 0.000 0.942 61 S CB -0.274 62.834 63.200 -0.154 0.000 0.766 61 S HN 0.313 nan 8.310 nan 0.000 0.536 62 V N -2.489 117.306 119.914 -0.198 0.000 3.199 62 V HA 0.661 4.781 4.120 -0.000 0.000 0.331 62 V C 0.988 177.100 176.094 0.031 0.000 1.446 62 V CA -0.475 61.770 62.300 -0.092 0.000 1.120 62 V CB -0.667 31.073 31.823 -0.139 0.000 1.051 62 V HN 0.563 nan 8.190 nan 0.000 0.495 63 G N 1.259 110.076 108.800 0.029 0.000 2.326 63 G HA2 0.057 4.017 3.960 -0.000 0.000 0.286 63 G HA3 0.057 4.017 3.960 -0.000 0.000 0.286 63 G C 0.285 175.208 174.900 0.039 0.000 1.096 63 G CA 0.226 45.346 45.100 0.034 0.000 1.003 63 G HN 1.479 nan 8.290 nan 0.000 0.503 64 A N -0.441 122.410 122.820 0.051 0.000 2.483 64 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 64 A C 0.581 178.171 177.584 0.010 0.000 1.070 64 A CA 0.622 52.654 52.037 -0.007 0.000 0.770 64 A CB 0.451 19.431 19.000 -0.033 0.000 1.008 64 A HN 0.752 nan 8.150 nan 0.000 0.497 65 Q N 1.813 121.611 119.800 -0.004 0.000 2.347 65 Q HA 0.396 4.736 4.340 -0.000 0.000 0.262 65 Q C -2.432 173.569 176.000 0.001 0.000 0.980 65 Q CA -1.932 53.877 55.803 0.009 0.000 0.867 65 Q CB 1.764 30.506 28.738 0.007 0.000 1.242 65 Q HN 0.523 nan 8.270 nan 0.000 0.453 66 P HA -0.071 nan 4.420 nan 0.000 0.268 66 P C -0.180 177.125 177.300 0.008 0.000 1.204 66 P CA -0.027 63.081 63.100 0.013 0.000 0.768 66 P CB 0.785 32.514 31.700 0.048 0.000 0.842 67 T N 2.158 116.710 114.554 -0.003 0.000 2.558 67 T HA -0.087 4.263 4.350 -0.000 0.000 0.363 67 T C 1.304 175.998 174.700 -0.009 0.000 1.069 67 T CA 0.535 62.632 62.100 -0.006 0.000 1.057 67 T CB -0.010 68.852 68.868 -0.010 0.000 0.997 67 T HN 0.456 nan 8.240 nan 0.000 0.548 68 D N 0.268 120.657 120.400 -0.018 0.000 2.144 68 D HA -0.006 4.634 4.640 -0.000 0.000 0.207 68 D C 2.321 178.594 176.300 -0.045 0.000 0.970 68 D CA 1.154 55.139 54.000 -0.025 0.000 0.853 68 D CB -0.668 40.117 40.800 -0.025 0.000 1.007 68 D HN 0.530 nan 8.370 nan 0.000 0.469 69 T N 1.166 115.680 114.554 -0.067 0.000 2.836 69 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 69 T C 1.620 176.237 174.700 -0.139 0.000 1.080 69 T CA 1.319 63.346 62.100 -0.122 0.000 1.128 69 T CB -0.066 68.711 68.868 -0.152 0.000 0.839 69 T HN 0.184 nan 8.240 nan 0.000 0.507 70 A N 1.618 124.391 122.820 -0.078 0.000 1.903 70 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 70 A C 1.996 179.567 177.584 -0.022 0.000 1.387 70 A CA 1.362 53.362 52.037 -0.062 0.000 0.604 70 A CB -0.859 18.125 19.000 -0.028 0.000 1.043 70 A HN 0.387 nan 8.150 nan 0.000 0.481 71 R N -0.243 120.283 120.500 0.043 0.000 2.548 71 R HA -0.356 3.983 4.340 -0.000 0.000 0.215 71 R C 2.162 178.538 176.300 0.126 0.000 0.867 71 R CA 2.871 59.052 56.100 0.136 0.000 0.801 71 R CB -0.712 29.632 30.300 0.073 0.000 0.854 71 R HN 0.602 nan 8.270 nan 0.000 0.429 72 R N 0.116 120.621 120.500 0.009 0.000 2.055 72 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 72 R C 2.461 178.737 176.300 -0.039 0.000 1.143 72 R CA 1.843 57.928 56.100 -0.026 0.000 0.945 72 R CB -0.251 30.000 30.300 -0.082 0.000 0.841 72 R HN 0.425 nan 8.270 nan 0.000 0.429 73 L N 1.129 122.280 121.223 -0.121 0.000 2.141 73 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 73 L C 2.527 179.344 176.870 -0.088 0.000 1.094 73 L CA 0.597 55.342 54.840 -0.158 0.000 0.763 73 L CB -0.429 41.465 42.059 -0.276 0.000 0.908 73 L HN 0.286 nan 8.230 nan 0.000 0.437 74 L N -0.032 121.172 121.223 -0.033 0.000 1.970 74 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 74 L C 2.869 179.764 176.870 0.042 0.000 1.071 74 L CA 1.863 56.683 54.840 -0.033 0.000 0.751 74 L CB -0.661 41.397 42.059 -0.002 0.000 0.889 74 L HN 0.340 nan 8.230 nan 0.000 0.432 75 R N -0.165 120.510 120.500 0.292 0.000 2.080 75 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 75 R C 2.340 178.726 176.300 0.144 0.000 1.137 75 R CA 1.787 58.127 56.100 0.400 0.000 0.943 75 R CB -0.274 30.157 30.300 0.218 0.000 0.846 75 R HN 0.364 nan 8.270 nan 0.000 0.431 76 Q N -0.667 119.160 119.800 0.044 0.000 2.197 76 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 76 Q C 0.813 176.787 176.000 -0.043 0.000 0.984 76 Q CA 1.675 57.473 55.803 -0.010 0.000 0.869 76 Q CB -0.006 28.702 28.738 -0.049 0.000 0.906 76 Q HN 0.468 nan 8.270 nan 0.000 0.426 77 A N -0.744 122.037 122.820 -0.066 0.000 2.507 77 A HA 0.395 4.715 4.320 -0.000 0.000 0.270 77 A C 0.945 178.490 177.584 -0.066 0.000 1.318 77 A CA 0.477 52.459 52.037 -0.092 0.000 0.924 77 A CB -0.196 18.720 19.000 -0.141 0.000 1.061 77 A HN 0.426 nan 8.150 nan 0.000 0.516 78 G N -0.807 107.988 108.800 -0.009 0.000 2.305 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 78 G C 0.812 175.677 174.900 -0.059 0.000 1.036 78 G CA 0.361 45.473 45.100 0.020 0.000 0.887 78 G HN 0.765 nan 8.290 nan 0.000 0.505 79 V N -1.664 118.140 119.914 -0.184 0.000 2.909 79 V HA -0.190 3.929 4.120 -0.000 0.000 0.265 79 V C 2.177 177.958 176.094 -0.522 0.000 1.128 79 V CA 2.551 64.587 62.300 -0.440 0.000 1.149 79 V CB -0.626 30.759 31.823 -0.730 0.000 0.725 79 V HN 0.592 nan 8.190 nan 0.000 0.511 80 F N -1.213 118.722 119.950 -0.024 0.000 2.549 80 F HA 0.268 4.795 4.527 -0.000 0.000 0.275 80 F C 1.424 177.214 175.800 -0.017 0.000 0.990 80 F CA -0.433 57.555 58.000 -0.019 0.000 1.274 80 F CB -0.050 38.938 39.000 -0.021 0.000 1.064 80 F HN -0.123 nan 8.300 nan 0.000 0.715 81 R N 2.945 123.545 120.500 0.166 0.000 2.502 81 R HA -0.034 4.305 4.340 -0.000 0.000 0.292 81 R C -0.248 176.083 176.300 0.052 0.000 0.998 81 R CA 0.468 56.623 56.100 0.091 0.000 1.056 81 R CB 0.481 30.818 30.300 0.061 0.000 0.939 81 R HN 0.501 nan 8.270 nan 0.000 0.411 82 Q N 1.677 121.503 119.800 0.043 0.000 2.189 82 Q HA 0.156 4.496 4.340 -0.000 0.000 0.223 82 Q C -0.425 175.586 176.000 0.018 0.000 0.828 82 Q CA -0.633 55.189 55.803 0.031 0.000 0.967 82 Q CB 0.552 29.312 28.738 0.037 0.000 1.139 82 Q HN 0.596 nan 8.270 nan 0.000 0.497 83 E N 0.000 120.209 120.200 0.015 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.406 56.400 0.009 0.000 0.976 83 E CB 0.000 29.704 29.700 0.007 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440