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 2vqf_1_P 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.170 122.102 119.914 0.029 0.000 2.924 2 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 2 V C -0.605 175.482 176.094 -0.010 0.000 1.073 2 V CA 0.460 62.760 62.300 0.000 0.000 1.098 2 V CB 1.217 33.044 31.823 0.008 0.000 1.000 2 V HN 0.963 nan 8.190 nan 0.000 0.484 3 K N 5.445 125.815 120.400 -0.050 0.000 2.482 3 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 3 K C -1.419 175.134 176.600 -0.078 0.000 0.969 3 K CA -0.803 55.461 56.287 -0.039 0.000 0.842 3 K CB 2.512 35.002 32.500 -0.017 0.000 1.359 3 K HN 0.599 nan 8.250 nan 0.000 0.441 4 I N 3.475 124.018 120.570 -0.044 0.000 2.359 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 4 I C 0.049 176.145 176.117 -0.035 0.000 1.018 4 I CA -0.492 60.774 61.300 -0.056 0.000 1.173 4 I CB 0.651 38.644 38.000 -0.012 0.000 1.326 4 I HN 0.569 nan 8.210 nan 0.000 0.462 5 R N 4.608 125.084 120.500 -0.041 0.000 2.906 5 R HA 0.711 5.051 4.340 -0.000 0.000 0.258 5 R C -1.846 174.456 176.300 0.003 0.000 1.156 5 R CA -1.026 55.063 56.100 -0.018 0.000 0.996 5 R CB 1.186 31.484 30.300 -0.003 0.000 1.259 5 R HN 0.161 nan 8.270 nan 0.000 0.462 6 L N 0.972 122.214 121.223 0.032 0.000 2.289 6 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 6 L C -0.380 176.633 176.870 0.240 0.000 1.049 6 L CA -0.238 54.679 54.840 0.128 0.000 0.804 6 L CB 1.585 43.651 42.059 0.012 0.000 1.195 6 L HN 0.842 nan 8.230 nan 0.000 0.428 7 A N 3.915 126.932 122.820 0.328 0.000 2.304 7 A HA 0.622 4.942 4.320 -0.000 0.000 0.314 7 A C -0.114 177.675 177.584 0.342 0.000 1.187 7 A CA -0.721 51.498 52.037 0.303 0.000 0.810 7 A CB 0.489 19.688 19.000 0.332 0.000 1.183 7 A HN 0.672 nan 8.150 nan 0.000 0.487 8 R N 2.121 122.687 120.500 0.110 0.000 2.370 8 R HA 0.386 4.726 4.340 -0.000 0.000 0.309 8 R C -0.868 175.260 176.300 -0.287 0.000 1.059 8 R CA 0.391 56.390 56.100 -0.169 0.000 0.981 8 R CB 0.083 30.263 30.300 -0.200 0.000 0.972 8 R HN 0.728 nan 8.270 nan 0.000 0.437 9 F N 2.044 121.917 119.950 -0.128 0.000 2.817 9 F HA 0.270 4.797 4.527 -0.000 0.000 0.333 9 F C 1.621 177.388 175.800 -0.055 0.000 1.085 9 F CA 0.121 58.093 58.000 -0.048 0.000 1.170 9 F CB 0.697 39.702 39.000 0.008 0.000 1.066 9 F HN 0.764 nan 8.300 nan 0.000 0.564 10 G N 0.562 109.403 108.800 0.068 0.000 2.645 10 G HA2 0.214 4.174 3.960 -0.000 0.000 0.179 10 G HA3 0.214 4.174 3.960 -0.000 0.000 0.179 10 G C 0.149 175.067 174.900 0.030 0.000 1.515 10 G CA 1.113 46.279 45.100 0.109 0.000 0.852 10 G HN 0.409 nan 8.290 nan 0.000 0.481 11 S N -2.956 112.747 115.700 0.005 0.000 2.688 11 S HA 0.298 4.768 4.470 -0.000 0.000 0.266 11 S C -0.895 173.682 174.600 -0.037 0.000 1.061 11 S CA -0.511 57.677 58.200 -0.020 0.000 0.844 11 S CB 1.107 64.306 63.200 -0.001 0.000 1.103 11 S HN 0.639 nan 8.310 nan 0.000 0.471 12 K N 0.692 121.051 120.400 -0.067 0.000 2.491 12 K HA -0.008 4.312 4.320 -0.000 0.000 0.279 12 K C 0.009 176.566 176.600 -0.072 0.000 1.026 12 K CA 0.754 56.946 56.287 -0.159 0.000 1.070 12 K CB -0.300 32.091 32.500 -0.181 0.000 0.887 12 K HN 0.760 nan 8.250 nan 0.000 0.481 13 H N 0.344 119.411 119.070 -0.004 0.000 3.612 13 H HA -0.225 4.331 4.556 -0.000 0.000 0.212 13 H C -0.459 174.872 175.328 0.005 0.000 1.041 13 H CA 1.440 57.487 56.048 -0.001 0.000 1.205 13 H CB -1.202 28.560 29.762 0.000 0.000 1.159 13 H HN 0.682 nan 8.280 nan 0.000 0.323 14 N N 0.719 119.480 118.700 0.101 0.000 2.723 14 N HA 0.159 4.898 4.740 -0.000 0.000 0.290 14 N C -2.881 172.710 175.510 0.135 0.000 1.882 14 N CA -1.439 51.683 53.050 0.121 0.000 0.851 14 N CB 0.816 39.381 38.487 0.130 0.000 1.234 14 N HN 0.018 nan 8.380 nan 0.000 0.491 15 P HA 0.149 nan 4.420 nan 0.000 0.271 15 P C -1.083 176.054 177.300 -0.272 0.000 1.233 15 P CA 0.218 63.223 63.100 -0.158 0.000 0.764 15 P CB 0.518 32.104 31.700 -0.190 0.000 0.825 16 H N 2.249 121.170 119.070 -0.248 0.000 2.823 16 H HA 0.403 4.959 4.556 -0.000 0.000 0.332 16 H C -0.252 175.029 175.328 -0.079 0.000 0.980 16 H CA -0.167 55.834 56.048 -0.077 0.000 1.286 16 H CB 0.567 30.338 29.762 0.016 0.000 1.541 16 H HN 0.307 nan 8.280 nan 0.000 0.521 17 Y N 1.092 121.537 120.300 0.243 0.000 2.480 17 Y HA 0.565 5.115 4.550 -0.000 0.000 0.323 17 Y C 0.594 176.670 175.900 0.294 0.000 1.267 17 Y CA -0.809 57.466 58.100 0.293 0.000 1.336 17 Y CB 1.072 39.699 38.460 0.277 0.000 1.361 17 Y HN 0.306 nan 8.280 nan 0.000 0.518 18 R N 1.122 121.873 120.500 0.418 0.000 2.513 18 R HA 0.475 4.815 4.340 -0.000 0.000 0.301 18 R C -1.431 174.942 176.300 0.122 0.000 0.968 18 R CA -0.664 55.552 56.100 0.193 0.000 0.872 18 R CB 1.601 31.888 30.300 -0.022 0.000 1.177 18 R HN 0.600 nan 8.270 nan 0.000 0.444 19 I N 3.862 124.477 120.570 0.076 0.000 2.436 19 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 19 I C -0.060 175.994 176.117 -0.105 0.000 1.083 19 I CA -0.101 61.200 61.300 0.001 0.000 1.372 19 I CB 0.850 38.842 38.000 -0.013 0.000 1.408 19 I HN 0.186 nan 8.210 nan 0.000 0.516 20 V N 7.192 127.020 119.914 -0.144 0.000 3.001 20 V HA 0.403 4.523 4.120 -0.000 0.000 0.314 20 V C -0.305 175.663 176.094 -0.210 0.000 1.099 20 V CA -0.719 61.420 62.300 -0.268 0.000 0.989 20 V CB 2.929 34.501 31.823 -0.417 0.000 1.040 20 V HN 0.298 nan 8.190 nan 0.000 0.434 21 V N 2.473 122.223 119.914 -0.274 0.000 2.311 21 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 21 V C 0.048 175.995 176.094 -0.244 0.000 1.022 21 V CA 0.006 62.072 62.300 -0.391 0.000 0.830 21 V CB 1.293 32.578 31.823 -0.896 0.000 1.012 21 V HN 0.980 nan 8.190 nan 0.000 0.452 22 T N 2.913 117.381 114.554 -0.144 0.000 2.896 22 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 22 T C -0.955 173.716 174.700 -0.049 0.000 1.108 22 T CA -0.601 61.477 62.100 -0.038 0.000 1.004 22 T CB 1.800 70.699 68.868 0.051 0.000 1.159 22 T HN 0.761 nan 8.240 nan 0.000 0.499 23 D N 1.535 121.925 120.400 -0.017 0.000 2.399 23 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 23 D C 1.341 177.643 176.300 0.002 0.000 1.133 23 D CA 0.262 54.258 54.000 -0.007 0.000 0.890 23 D CB 1.605 42.411 40.800 0.009 0.000 1.201 23 D HN 0.648 nan 8.370 nan 0.000 0.432 24 A N 4.832 127.654 122.820 0.004 0.000 1.940 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 24 A C 2.083 179.675 177.584 0.012 0.000 1.176 24 A CA 1.254 53.296 52.037 0.008 0.000 0.631 24 A CB -0.269 18.736 19.000 0.009 0.000 0.814 24 A HN 0.732 nan 8.150 nan 0.000 0.446 25 R N -0.944 119.564 120.500 0.013 0.000 2.316 25 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 25 R C 1.169 177.479 176.300 0.016 0.000 1.029 25 R CA 0.148 56.256 56.100 0.014 0.000 1.018 25 R CB -0.151 30.157 30.300 0.013 0.000 0.888 25 R HN 0.450 nan 8.270 nan 0.000 0.471 26 R N 2.239 122.751 120.500 0.020 0.000 2.560 26 R HA 0.054 4.394 4.340 -0.000 0.000 0.270 26 R C -0.058 176.258 176.300 0.027 0.000 1.074 26 R CA -0.329 55.786 56.100 0.025 0.000 1.140 26 R CB 0.641 30.962 30.300 0.035 0.000 1.073 26 R HN -0.023 nan 8.270 nan 0.000 0.527 27 K N 1.775 122.189 120.400 0.024 0.000 2.234 27 K HA -0.025 4.295 4.320 -0.000 0.000 0.251 27 K C 0.829 177.449 176.600 0.034 0.000 1.011 27 K CA -0.117 56.182 56.287 0.020 0.000 0.889 27 K CB 0.502 33.008 32.500 0.009 0.000 1.011 27 K HN 0.683 nan 8.250 nan 0.000 0.505 28 R N 0.194 120.711 120.500 0.029 0.000 2.075 28 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 28 R C 0.232 176.567 176.300 0.059 0.000 1.114 28 R CA 1.341 57.471 56.100 0.049 0.000 0.972 28 R CB -0.231 30.099 30.300 0.049 0.000 0.869 28 R HN 0.586 nan 8.270 nan 0.000 0.437 29 D N 1.107 121.506 120.400 -0.001 0.000 2.325 29 D HA 0.150 4.790 4.640 -0.000 0.000 0.234 29 D C 0.572 176.886 176.300 0.024 0.000 1.122 29 D CA 0.478 54.442 54.000 -0.060 0.000 0.850 29 D CB 0.529 41.200 40.800 -0.215 0.000 0.921 29 D HN 0.452 nan 8.370 nan 0.000 0.513 30 G N 0.160 109.000 108.800 0.067 0.000 2.494 30 G HA2 0.062 4.022 3.960 -0.000 0.000 0.270 30 G HA3 0.062 4.022 3.960 -0.000 0.000 0.270 30 G C -0.030 174.925 174.900 0.092 0.000 1.423 30 G CA -0.692 44.445 45.100 0.061 0.000 1.055 30 G HN 0.048 nan 8.290 nan 0.000 0.536 31 K N 0.602 121.015 120.400 0.022 0.000 2.351 31 K HA 0.165 4.485 4.320 -0.000 0.000 0.287 31 K C -0.508 176.096 176.600 0.007 0.000 1.068 31 K CA -0.236 56.018 56.287 -0.056 0.000 0.998 31 K CB -0.223 32.240 32.500 -0.060 0.000 0.968 31 K HN 0.468 nan 8.250 nan 0.000 0.464 32 Y N 2.055 122.376 120.300 0.034 0.000 2.392 32 Y HA 0.315 4.865 4.550 -0.000 0.000 0.323 32 Y C 0.923 176.808 175.900 -0.026 0.000 1.291 32 Y CA -1.110 56.989 58.100 -0.001 0.000 1.345 32 Y CB 0.458 38.925 38.460 0.012 0.000 1.320 32 Y HN 0.321 nan 8.280 nan 0.000 0.518 33 I N -0.379 120.292 120.570 0.168 0.000 2.716 33 I HA 0.095 4.265 4.170 -0.000 0.000 0.259 33 I C 0.269 176.463 176.117 0.128 0.000 1.172 33 I CA 0.967 62.300 61.300 0.054 0.000 1.478 33 I CB 0.128 38.049 38.000 -0.131 0.000 1.104 33 I HN 0.756 nan 8.210 nan 0.000 0.439 34 E N 0.853 121.177 120.200 0.206 0.000 2.472 34 E HA 0.165 4.515 4.350 -0.000 0.000 0.290 34 E C -1.285 175.347 176.600 0.054 0.000 1.059 34 E CA -0.630 55.891 56.400 0.201 0.000 0.861 34 E CB 1.646 31.445 29.700 0.165 0.000 1.213 34 E HN -0.053 nan 8.360 nan 0.000 0.425 35 K N 4.321 124.762 120.400 0.069 0.000 2.156 35 K HA 0.432 4.752 4.320 -0.000 0.000 0.271 35 K C 0.475 177.072 176.600 -0.005 0.000 0.995 35 K CA -0.280 55.932 56.287 -0.126 0.000 0.890 35 K CB 0.593 33.052 32.500 -0.068 0.000 1.073 35 K HN 0.547 nan 8.250 nan 0.000 0.454 36 I N -0.055 120.501 120.570 -0.024 0.000 3.994 36 I HA 0.476 4.646 4.170 -0.000 0.000 0.323 36 I C 0.160 176.280 176.117 0.005 0.000 1.501 36 I CA -0.641 60.676 61.300 0.029 0.000 1.112 36 I CB 1.023 39.059 38.000 0.060 0.000 1.254 36 I HN 0.709 nan 8.210 nan 0.000 0.495 37 G N 1.260 110.070 108.800 0.018 0.000 2.320 37 G HA2 0.368 4.328 3.960 -0.000 0.000 0.297 37 G HA3 0.368 4.328 3.960 -0.000 0.000 0.297 37 G C -1.935 173.035 174.900 0.117 0.000 1.344 37 G CA -0.358 44.740 45.100 -0.003 0.000 0.851 37 G HN 0.369 nan 8.290 nan 0.000 0.567 38 Y N -2.087 118.243 120.300 0.051 0.000 2.644 38 Y HA 0.877 5.427 4.550 -0.000 0.000 0.338 38 Y C -1.392 174.653 175.900 0.242 0.000 1.119 38 Y CA -2.093 56.083 58.100 0.125 0.000 1.060 38 Y CB 1.983 40.500 38.460 0.095 0.000 1.294 38 Y HN 1.239 nan 8.280 nan 0.000 0.472 39 Y N 1.435 121.934 120.300 0.333 0.000 2.358 39 Y HA 0.412 4.962 4.550 -0.000 0.000 0.324 39 Y C -2.087 174.029 175.900 0.360 0.000 1.123 39 Y CA -1.749 56.512 58.100 0.269 0.000 1.067 39 Y CB 1.788 40.350 38.460 0.171 0.000 1.230 39 Y HN 0.831 nan 8.280 nan 0.000 0.429 40 D N 9.075 129.445 120.400 -0.050 0.000 2.485 40 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 40 D C -1.905 174.106 176.300 -0.482 0.000 1.101 40 D CA -2.618 51.216 54.000 -0.276 0.000 0.906 40 D CB 1.670 42.490 40.800 0.035 0.000 1.019 40 D HN 0.384 nan 8.370 nan 0.000 0.516 41 P HA -0.155 nan 4.420 nan 0.000 0.221 41 P C 0.647 177.776 177.300 -0.285 0.000 1.145 41 P CA 0.732 63.494 63.100 -0.563 0.000 0.795 41 P CB 0.325 31.866 31.700 -0.265 0.000 0.775 42 R N 0.386 120.722 120.500 -0.274 0.000 2.388 42 R HA 0.123 4.463 4.340 -0.000 0.000 0.247 42 R C 0.521 176.654 176.300 -0.280 0.000 0.931 42 R CA -0.250 55.715 56.100 -0.225 0.000 1.082 42 R CB -0.302 29.909 30.300 -0.147 0.000 1.135 42 R HN 0.211 nan 8.270 nan 0.000 0.525 43 K N 0.659 120.836 120.400 -0.371 0.000 3.679 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.274 43 K C 0.385 176.857 176.600 -0.213 0.000 0.839 43 K CA 1.103 57.086 56.287 -0.507 0.000 0.663 43 K CB -1.678 29.913 32.500 -1.514 0.000 1.638 43 K HN 0.316 nan 8.250 nan 0.000 0.443 44 T N -2.469 112.062 114.554 -0.039 0.000 3.160 44 T HA -0.048 4.302 4.350 -0.000 0.000 0.257 44 T C 0.896 175.645 174.700 0.081 0.000 1.147 44 T CA 0.770 62.880 62.100 0.017 0.000 1.064 44 T CB -0.175 68.728 68.868 0.058 0.000 0.949 44 T HN 0.631 nan 8.240 nan 0.000 0.526 45 T N -2.335 112.313 114.554 0.157 0.000 2.868 45 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 45 T C -2.563 172.313 174.700 0.294 0.000 1.224 45 T CA -1.558 60.655 62.100 0.188 0.000 1.012 45 T CB 2.024 71.004 68.868 0.186 0.000 1.221 45 T HN -0.261 nan 8.240 nan 0.000 0.499 46 P HA -0.038 nan 4.420 nan 0.000 0.220 46 P C 0.136 177.584 177.300 0.246 0.000 1.144 46 P CA 1.127 64.374 63.100 0.244 0.000 0.800 46 P CB 0.013 31.798 31.700 0.143 0.000 0.772 47 D N 0.185 120.723 120.400 0.230 0.000 2.590 47 D HA 0.051 4.691 4.640 -0.000 0.000 0.280 47 D C 0.537 176.989 176.300 0.253 0.000 1.197 47 D CA -0.803 53.291 54.000 0.157 0.000 0.967 47 D CB -0.434 40.471 40.800 0.175 0.000 0.987 47 D HN 0.226 nan 8.370 nan 0.000 0.508 48 W N 3.380 124.757 121.300 0.129 0.000 3.223 48 W HA 0.411 5.071 4.660 -0.000 0.000 0.389 48 W C -0.881 175.722 176.519 0.140 0.000 1.118 48 W CA -0.697 56.734 57.345 0.144 0.000 1.902 48 W CB -0.213 29.296 29.460 0.080 0.000 1.094 48 W HN 0.136 nan 8.180 nan 0.000 0.666 49 L N 1.713 122.716 121.223 -0.366 0.000 2.973 49 L HA 0.419 4.759 4.340 -0.000 0.000 0.254 49 L C -1.372 175.178 176.870 -0.533 0.000 0.947 49 L CA -0.742 53.835 54.840 -0.439 0.000 1.064 49 L CB 1.014 42.717 42.059 -0.594 0.000 1.534 49 L HN -0.001 nan 8.230 nan 0.000 0.504 50 K N 3.495 123.458 120.400 -0.729 0.000 2.318 50 K HA 0.948 5.268 4.320 -0.000 0.000 0.249 50 K C -1.819 174.538 176.600 -0.405 0.000 0.942 50 K CA -0.750 55.196 56.287 -0.569 0.000 0.808 50 K CB 2.333 34.436 32.500 -0.661 0.000 1.189 50 K HN 0.400 nan 8.250 nan 0.000 0.428 51 V N 2.645 122.415 119.914 -0.240 0.000 2.711 51 V HA 0.077 4.197 4.120 -0.000 0.000 0.304 51 V C -0.983 175.052 176.094 -0.098 0.000 1.097 51 V CA -1.016 61.190 62.300 -0.157 0.000 0.906 51 V CB 1.746 33.474 31.823 -0.158 0.000 1.015 51 V HN 0.870 nan 8.190 nan 0.000 0.427 52 D N 3.820 124.191 120.400 -0.049 0.000 2.489 52 D HA 0.087 4.727 4.640 -0.000 0.000 0.237 52 D C 1.263 177.549 176.300 -0.024 0.000 1.212 52 D CA 0.269 54.257 54.000 -0.020 0.000 1.058 52 D CB 1.266 42.079 40.800 0.022 0.000 1.098 52 D HN 0.309 nan 8.370 nan 0.000 0.509 53 V N 3.386 123.267 119.914 -0.056 0.000 2.277 53 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 53 V C 2.465 178.533 176.094 -0.043 0.000 1.067 53 V CA 2.290 64.546 62.300 -0.073 0.000 1.047 53 V CB -0.530 31.242 31.823 -0.085 0.000 0.649 53 V HN 0.517 nan 8.190 nan 0.000 0.447 54 E N 0.555 120.742 120.200 -0.022 0.000 2.058 54 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 54 E C 2.307 178.926 176.600 0.032 0.000 0.997 54 E CA 1.663 58.060 56.400 -0.005 0.000 0.801 54 E CB -0.328 29.365 29.700 -0.011 0.000 0.746 54 E HN 0.435 nan 8.360 nan 0.000 0.450 55 R N 0.139 120.673 120.500 0.056 0.000 2.066 55 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 55 R C 2.379 178.819 176.300 0.233 0.000 1.131 55 R CA 1.225 57.410 56.100 0.143 0.000 0.955 55 R CB -0.991 29.409 30.300 0.166 0.000 0.851 55 R HN 0.330 nan 8.270 nan 0.000 0.432 56 A N 1.625 124.530 122.820 0.142 0.000 1.873 56 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 56 A C 2.259 179.888 177.584 0.075 0.000 1.193 56 A CA 1.606 53.712 52.037 0.115 0.000 0.629 56 A CB -0.540 18.440 19.000 -0.034 0.000 0.826 56 A HN 0.271 nan 8.150 nan 0.000 0.447 57 R N -2.234 118.266 120.500 -0.001 0.000 2.117 57 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 57 R C 2.160 178.454 176.300 -0.010 0.000 1.143 57 R CA 1.802 57.885 56.100 -0.029 0.000 0.968 57 R CB -0.590 29.686 30.300 -0.039 0.000 0.863 57 R HN 0.775 nan 8.270 nan 0.000 0.444 58 Y N 0.038 120.284 120.300 -0.091 0.000 2.089 58 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 58 Y C 1.903 177.664 175.900 -0.232 0.000 1.139 58 Y CA 1.654 59.628 58.100 -0.210 0.000 1.123 58 Y CB -0.496 37.752 38.460 -0.353 0.000 0.980 58 Y HN 0.025 nan 8.280 nan 0.000 0.493 59 W N 0.621 121.850 121.300 -0.118 0.000 2.335 59 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 59 W C 2.353 178.756 176.519 -0.193 0.000 1.213 59 W CA 1.567 58.796 57.345 -0.192 0.000 1.274 59 W CB -0.659 28.814 29.460 0.023 0.000 1.148 59 W HN 0.104 nan 8.180 nan 0.000 0.498 60 L N 0.312 121.584 121.223 0.082 0.000 2.127 60 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 60 L C 2.670 179.518 176.870 -0.037 0.000 1.089 60 L CA 1.702 56.574 54.840 0.052 0.000 0.757 60 L CB -1.210 40.890 42.059 0.067 0.000 0.899 60 L HN 0.081 nan 8.230 nan 0.000 0.434 61 S N -0.061 115.547 115.700 -0.152 0.000 2.474 61 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 61 S C 1.346 175.809 174.600 -0.227 0.000 0.997 61 S CA 0.982 59.066 58.200 -0.193 0.000 0.949 61 S CB -0.260 62.786 63.200 -0.257 0.000 0.766 61 S HN 0.337 nan 8.310 nan 0.000 0.517 62 V N -3.143 116.604 119.914 -0.279 0.000 3.085 62 V HA 0.804 4.924 4.120 -0.000 0.000 0.345 62 V C 1.222 177.303 176.094 -0.023 0.000 1.397 62 V CA -0.037 62.147 62.300 -0.194 0.000 1.165 62 V CB -0.717 30.898 31.823 -0.346 0.000 1.153 62 V HN 0.617 nan 8.190 nan 0.000 0.495 63 G N 0.221 109.025 108.800 0.008 0.000 2.376 63 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.208 63 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.208 63 G C 0.759 175.706 174.900 0.078 0.000 1.032 63 G CA -0.171 44.958 45.100 0.048 0.000 0.641 63 G HN 1.882 nan 8.290 nan 0.000 0.503 64 A N 0.990 123.892 122.820 0.136 0.000 2.608 64 A HA 0.376 4.696 4.320 -0.000 0.000 0.246 64 A C 0.495 178.129 177.584 0.083 0.000 0.998 64 A CA 1.215 53.328 52.037 0.126 0.000 0.796 64 A CB 0.066 19.192 19.000 0.210 0.000 0.895 64 A HN 0.506 nan 8.150 nan 0.000 0.508 65 Q N 3.165 122.996 119.800 0.052 0.000 2.348 65 Q HA 0.417 4.757 4.340 -0.000 0.000 0.265 65 Q C -2.539 173.483 176.000 0.036 0.000 0.998 65 Q CA -1.804 54.025 55.803 0.044 0.000 0.831 65 Q CB 2.184 30.939 28.738 0.028 0.000 1.251 65 Q HN 0.624 nan 8.270 nan 0.000 0.456 66 P HA 0.141 nan 4.420 nan 0.000 0.277 66 P C -0.273 177.038 177.300 0.018 0.000 1.240 66 P CA -0.268 62.857 63.100 0.042 0.000 0.798 66 P CB 1.017 32.773 31.700 0.093 0.000 0.979 67 T N 1.333 115.888 114.554 0.001 0.000 2.813 67 T HA 0.022 4.372 4.350 -0.000 0.000 0.297 67 T C 1.261 175.951 174.700 -0.017 0.000 1.036 67 T CA 0.075 62.168 62.100 -0.012 0.000 1.044 67 T CB 0.010 68.864 68.868 -0.024 0.000 0.993 67 T HN 0.389 nan 8.240 nan 0.000 0.535 68 D N 1.003 121.388 120.400 -0.024 0.000 2.264 68 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 68 D C 1.955 178.229 176.300 -0.043 0.000 0.966 68 D CA 1.178 55.160 54.000 -0.031 0.000 0.864 68 D CB 0.033 40.814 40.800 -0.031 0.000 0.933 68 D HN 0.488 nan 8.370 nan 0.000 0.499 69 T N -0.134 114.385 114.554 -0.058 0.000 2.976 69 T HA 0.076 4.426 4.350 -0.000 0.000 0.257 69 T C 1.973 176.599 174.700 -0.124 0.000 1.051 69 T CA 0.849 62.890 62.100 -0.098 0.000 1.141 69 T CB 0.128 68.922 68.868 -0.122 0.000 0.881 69 T HN 0.129 nan 8.240 nan 0.000 0.461 70 A N 1.930 124.697 122.820 -0.088 0.000 1.968 70 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 70 A C 2.259 179.830 177.584 -0.022 0.000 1.169 70 A CA 1.438 53.428 52.037 -0.079 0.000 0.638 70 A CB -0.502 18.472 19.000 -0.045 0.000 0.812 70 A HN 0.411 nan 8.150 nan 0.000 0.446 71 R N -0.090 120.425 120.500 0.024 0.000 2.081 71 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 71 R C 2.393 178.764 176.300 0.118 0.000 1.131 71 R CA 1.650 57.826 56.100 0.126 0.000 0.960 71 R CB -0.351 29.979 30.300 0.049 0.000 0.856 71 R HN 0.543 nan 8.270 nan 0.000 0.436 72 R N 0.700 121.204 120.500 0.007 0.000 2.073 72 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 72 R C 2.214 178.488 176.300 -0.043 0.000 1.134 72 R CA 1.785 57.874 56.100 -0.018 0.000 0.952 72 R CB -0.364 29.901 30.300 -0.058 0.000 0.850 72 R HN 0.326 nan 8.270 nan 0.000 0.433 73 L N 0.766 121.913 121.223 -0.126 0.000 2.056 73 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 73 L C 2.566 179.362 176.870 -0.125 0.000 1.078 73 L CA 0.893 55.616 54.840 -0.194 0.000 0.749 73 L CB -0.417 41.435 42.059 -0.344 0.000 0.901 73 L HN 0.273 nan 8.230 nan 0.000 0.433 74 L N -0.387 120.794 121.223 -0.069 0.000 2.131 74 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 74 L C 2.822 179.643 176.870 -0.082 0.000 1.092 74 L CA 1.199 55.978 54.840 -0.101 0.000 0.759 74 L CB -0.538 41.456 42.059 -0.109 0.000 0.903 74 L HN 0.330 nan 8.230 nan 0.000 0.435 75 R N 0.393 120.961 120.500 0.114 0.000 2.061 75 R HA -0.215 4.125 4.340 -0.000 0.000 0.230 75 R C 2.334 178.661 176.300 0.045 0.000 1.140 75 R CA 1.664 57.888 56.100 0.208 0.000 0.940 75 R CB -0.288 30.163 30.300 0.253 0.000 0.839 75 R HN 0.287 nan 8.270 nan 0.000 0.429 76 Q N -0.186 119.614 119.800 0.001 0.000 2.242 76 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 76 Q C 1.046 177.000 176.000 -0.077 0.000 0.992 76 Q CA 2.024 57.805 55.803 -0.038 0.000 0.889 76 Q CB -0.140 28.559 28.738 -0.064 0.000 0.913 76 Q HN 0.486 nan 8.270 nan 0.000 0.422 77 A N -0.604 122.152 122.820 -0.107 0.000 2.370 77 A HA 0.392 4.712 4.320 -0.000 0.000 0.238 77 A C 1.074 178.592 177.584 -0.111 0.000 1.289 77 A CA 0.502 52.461 52.037 -0.131 0.000 0.885 77 A CB -0.399 18.501 19.000 -0.167 0.000 0.961 77 A HN 0.579 nan 8.150 nan 0.000 0.499 78 G N -1.100 107.653 108.800 -0.078 0.000 2.246 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 78 G C 0.729 175.552 174.900 -0.129 0.000 1.055 78 G CA 0.394 45.454 45.100 -0.067 0.000 0.851 78 G HN 0.656 nan 8.290 nan 0.000 0.500 79 V N -1.310 118.452 119.914 -0.254 0.000 2.591 79 V HA 0.063 4.183 4.120 -0.000 0.000 0.249 79 V C 2.181 177.964 176.094 -0.519 0.000 1.053 79 V CA 2.170 64.192 62.300 -0.463 0.000 1.068 79 V CB -0.455 30.910 31.823 -0.762 0.000 0.689 79 V HN 0.483 nan 8.190 nan 0.000 0.462 80 F N -0.579 119.358 119.950 -0.022 0.000 2.731 80 F HA 0.292 4.819 4.527 -0.000 0.000 0.298 80 F C 1.377 177.166 175.800 -0.017 0.000 1.106 80 F CA -0.394 57.595 58.000 -0.019 0.000 1.329 80 F CB 0.112 39.099 39.000 -0.021 0.000 1.100 80 F HN -0.097 nan 8.300 nan 0.000 0.592 81 R N 2.829 123.398 120.500 0.115 0.000 2.502 81 R HA -0.042 4.298 4.340 -0.000 0.000 0.292 81 R C 0.752 177.078 176.300 0.043 0.000 0.998 81 R CA 0.379 56.518 56.100 0.067 0.000 1.056 81 R CB 0.332 30.651 30.300 0.031 0.000 0.939 81 R HN 0.455 nan 8.270 nan 0.000 0.411 82 Q N 2.550 122.376 119.800 0.043 0.000 2.189 82 Q HA 0.045 4.385 4.340 -0.000 0.000 0.223 82 Q C 0.304 176.314 176.000 0.017 0.000 0.828 82 Q CA -0.589 55.231 55.803 0.029 0.000 0.967 82 Q CB 0.557 29.317 28.738 0.037 0.000 1.139 82 Q HN 0.596 nan 8.270 nan 0.000 0.497 83 E N 1.965 122.174 120.200 0.015 0.000 2.330 83 E HA -0.284 4.066 4.350 -0.000 0.000 0.239 83 E C 0.741 177.345 176.600 0.006 0.000 1.097 83 E CA 2.164 58.570 56.400 0.010 0.000 1.031 83 E CB -0.309 29.395 29.700 0.007 0.000 0.885 83 E HN 0.619 nan 8.360 nan 0.000 0.479 84 A N 0.000 122.823 122.820 0.004 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486