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 1fjg_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 V N 5.885 125.813 119.914 0.024 0.000 2.673 2 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 2 V C -0.582 175.506 176.094 -0.010 0.000 1.046 2 V CA 0.856 63.155 62.300 -0.002 0.000 1.126 2 V CB 0.755 32.582 31.823 0.008 0.000 0.934 2 V HN 0.947 nan 8.190 nan 0.000 0.487 3 K N 6.002 126.375 120.400 -0.045 0.000 2.433 3 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 3 K C -1.372 175.183 176.600 -0.075 0.000 1.015 3 K CA -0.921 55.345 56.287 -0.035 0.000 0.860 3 K CB 2.479 34.969 32.500 -0.016 0.000 1.359 3 K HN 0.552 nan 8.250 nan 0.000 0.452 4 I N 2.818 123.363 120.570 -0.042 0.000 2.390 4 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 4 I C -0.058 176.038 176.117 -0.034 0.000 1.016 4 I CA -0.483 60.784 61.300 -0.055 0.000 1.151 4 I CB 0.950 38.941 38.000 -0.015 0.000 1.293 4 I HN 0.598 nan 8.210 nan 0.000 0.458 5 R N 4.652 125.127 120.500 -0.042 0.000 2.962 5 R HA 0.749 5.089 4.340 -0.000 0.000 0.256 5 R C -1.825 174.472 176.300 -0.005 0.000 1.199 5 R CA -1.005 55.082 56.100 -0.022 0.000 1.012 5 R CB 1.104 31.401 30.300 -0.006 0.000 1.289 5 R HN 0.163 nan 8.270 nan 0.000 0.462 6 L N 0.792 122.029 121.223 0.024 0.000 2.309 6 L HA 0.670 5.010 4.340 -0.000 0.000 0.282 6 L C -0.504 176.502 176.870 0.226 0.000 1.036 6 L CA -0.403 54.507 54.840 0.115 0.000 0.806 6 L CB 1.651 43.709 42.059 -0.003 0.000 1.220 6 L HN 0.861 nan 8.230 nan 0.000 0.429 7 A N 3.445 126.456 122.820 0.317 0.000 2.318 7 A HA 0.647 4.967 4.320 -0.000 0.000 0.317 7 A C -0.205 177.605 177.584 0.376 0.000 1.159 7 A CA -0.767 51.460 52.037 0.318 0.000 0.799 7 A CB 0.799 19.991 19.000 0.321 0.000 1.194 7 A HN 0.544 nan 8.150 nan 0.000 0.479 8 R N 1.670 122.257 120.500 0.146 0.000 2.449 8 R HA 0.241 4.581 4.340 -0.000 0.000 0.296 8 R C -1.014 175.139 176.300 -0.245 0.000 1.047 8 R CA 0.525 56.552 56.100 -0.122 0.000 1.018 8 R CB -0.101 30.116 30.300 -0.137 0.000 0.962 8 R HN 0.790 nan 8.270 nan 0.000 0.428 9 F N 0.319 120.181 119.950 -0.148 0.000 2.974 9 F HA 0.179 4.706 4.527 -0.000 0.000 0.357 9 F C 1.556 177.317 175.800 -0.064 0.000 1.114 9 F CA 0.065 58.028 58.000 -0.063 0.000 1.099 9 F CB 0.608 39.602 39.000 -0.011 0.000 1.205 9 F HN 0.687 nan 8.300 nan 0.000 0.535 10 G N 0.641 109.462 108.800 0.034 0.000 2.632 10 G HA2 0.308 4.268 3.960 -0.000 0.000 0.183 10 G HA3 0.308 4.268 3.960 -0.000 0.000 0.183 10 G C -0.033 174.877 174.900 0.017 0.000 1.592 10 G CA 0.987 46.141 45.100 0.090 0.000 0.880 10 G HN 0.376 nan 8.290 nan 0.000 0.399 11 S N -2.677 113.019 115.700 -0.006 0.000 2.686 11 S HA 0.290 4.760 4.470 -0.000 0.000 0.273 11 S C -0.859 173.718 174.600 -0.038 0.000 1.060 11 S CA -0.681 57.503 58.200 -0.027 0.000 0.845 11 S CB 1.280 64.476 63.200 -0.006 0.000 1.086 11 S HN 0.700 nan 8.310 nan 0.000 0.461 12 K N 0.842 121.201 120.400 -0.069 0.000 2.543 12 K HA -0.103 4.216 4.320 -0.000 0.000 0.279 12 K C 0.088 176.655 176.600 -0.054 0.000 1.001 12 K CA 0.912 57.112 56.287 -0.145 0.000 1.088 12 K CB -0.236 32.171 32.500 -0.156 0.000 0.863 12 K HN 0.779 nan 8.250 nan 0.000 0.488 13 H N 0.211 119.274 119.070 -0.011 0.000 3.329 13 H HA -0.231 4.325 4.556 -0.000 0.000 0.245 13 H C -0.528 174.796 175.328 -0.007 0.000 1.099 13 H CA 1.460 57.502 56.048 -0.009 0.000 1.186 13 H CB -1.228 28.530 29.762 -0.007 0.000 1.243 13 H HN 0.682 nan 8.280 nan 0.000 0.319 14 N N 0.475 119.226 118.700 0.084 0.000 2.703 14 N HA 0.158 4.898 4.740 -0.000 0.000 0.283 14 N C -2.848 172.715 175.510 0.088 0.000 1.851 14 N CA -1.386 51.719 53.050 0.092 0.000 0.826 14 N CB 0.931 39.489 38.487 0.117 0.000 1.239 14 N HN 0.006 nan 8.380 nan 0.000 0.495 15 P HA 0.156 nan 4.420 nan 0.000 0.271 15 P C -1.028 176.093 177.300 -0.297 0.000 1.216 15 P CA 0.319 63.309 63.100 -0.184 0.000 0.776 15 P CB 0.878 32.471 31.700 -0.178 0.000 0.881 16 H N 0.568 119.438 119.070 -0.334 0.000 3.128 16 H HA 0.402 4.958 4.556 -0.000 0.000 0.336 16 H C -0.852 174.363 175.328 -0.188 0.000 1.026 16 H CA -0.109 55.849 56.048 -0.149 0.000 1.376 16 H CB 0.693 30.436 29.762 -0.031 0.000 1.882 16 H HN 0.292 nan 8.280 nan 0.000 0.479 17 Y N 1.066 121.502 120.300 0.226 0.000 2.496 17 Y HA 0.570 5.120 4.550 -0.000 0.000 0.331 17 Y C 0.364 176.420 175.900 0.259 0.000 1.140 17 Y CA -0.926 57.339 58.100 0.274 0.000 1.166 17 Y CB 1.439 40.072 38.460 0.287 0.000 1.249 17 Y HN 0.305 nan 8.280 nan 0.000 0.479 18 R N 2.301 123.009 120.500 0.347 0.000 2.310 18 R HA 0.466 4.806 4.340 -0.000 0.000 0.324 18 R C -1.076 175.269 176.300 0.075 0.000 0.955 18 R CA -0.613 55.562 56.100 0.125 0.000 0.830 18 R CB 1.246 31.450 30.300 -0.160 0.000 1.154 18 R HN 0.640 nan 8.270 nan 0.000 0.458 19 I N 3.582 124.195 120.570 0.072 0.000 2.598 19 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 19 I C 0.111 176.167 176.117 -0.102 0.000 1.140 19 I CA 0.233 61.534 61.300 0.002 0.000 1.420 19 I CB 0.724 38.719 38.000 -0.007 0.000 1.387 19 I HN 0.212 nan 8.210 nan 0.000 0.553 20 V N 6.888 126.719 119.914 -0.137 0.000 3.114 20 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 20 V C -0.480 175.496 176.094 -0.196 0.000 1.168 20 V CA -0.689 61.467 62.300 -0.239 0.000 1.015 20 V CB 2.893 34.474 31.823 -0.404 0.000 1.050 20 V HN 0.326 nan 8.190 nan 0.000 0.433 21 V N 2.299 122.059 119.914 -0.256 0.000 2.398 21 V HA 0.826 4.946 4.120 -0.000 0.000 0.286 21 V C -0.025 175.922 176.094 -0.245 0.000 1.026 21 V CA 0.036 62.097 62.300 -0.398 0.000 0.868 21 V CB 1.599 32.835 31.823 -0.979 0.000 0.982 21 V HN 1.035 nan 8.190 nan 0.000 0.443 22 T N 2.433 116.881 114.554 -0.176 0.000 2.786 22 T HA 0.214 4.564 4.350 -0.000 0.000 0.316 22 T C -1.692 172.974 174.700 -0.055 0.000 1.503 22 T CA -0.621 61.440 62.100 -0.065 0.000 1.019 22 T CB 1.814 70.707 68.868 0.041 0.000 1.415 22 T HN 0.787 nan 8.240 nan 0.000 0.496 23 D N 1.417 121.805 120.400 -0.019 0.000 2.389 23 D HA 0.332 4.972 4.640 -0.000 0.000 0.247 23 D C 1.447 177.750 176.300 0.005 0.000 1.128 23 D CA 0.385 54.382 54.000 -0.004 0.000 0.884 23 D CB 1.691 42.497 40.800 0.010 0.000 1.194 23 D HN 0.715 nan 8.370 nan 0.000 0.441 24 A N 5.143 127.966 122.820 0.005 0.000 2.032 24 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 24 A C 2.013 179.606 177.584 0.014 0.000 1.165 24 A CA 1.299 53.341 52.037 0.009 0.000 0.645 24 A CB -0.245 18.760 19.000 0.009 0.000 0.807 24 A HN 0.729 nan 8.150 nan 0.000 0.453 25 R N -1.051 119.458 120.500 0.015 0.000 2.276 25 R HA 0.069 4.409 4.340 -0.000 0.000 0.203 25 R C 0.671 176.983 176.300 0.019 0.000 1.017 25 R CA -0.015 56.095 56.100 0.016 0.000 1.010 25 R CB -0.048 30.261 30.300 0.015 0.000 0.900 25 R HN 0.270 nan 8.270 nan 0.000 0.469 26 R N 2.125 122.639 120.500 0.024 0.000 2.774 26 R HA 0.092 4.432 4.340 -0.000 0.000 0.269 26 R C 0.339 176.659 176.300 0.034 0.000 1.068 26 R CA 0.203 56.322 56.100 0.032 0.000 1.180 26 R CB 0.437 30.765 30.300 0.047 0.000 1.077 26 R HN 0.066 nan 8.270 nan 0.000 0.513 27 K N 1.151 121.571 120.400 0.034 0.000 2.234 27 K HA -0.057 4.263 4.320 -0.000 0.000 0.251 27 K C 1.513 178.140 176.600 0.045 0.000 1.011 27 K CA 0.138 56.443 56.287 0.030 0.000 0.889 27 K CB 0.400 32.913 32.500 0.021 0.000 1.011 27 K HN 0.538 nan 8.250 nan 0.000 0.505 28 R N 0.010 120.534 120.500 0.040 0.000 2.153 28 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 28 R C 0.065 176.410 176.300 0.075 0.000 1.072 28 R CA 1.424 57.560 56.100 0.059 0.000 0.990 28 R CB 0.126 30.461 30.300 0.057 0.000 0.889 28 R HN 0.447 nan 8.270 nan 0.000 0.452 29 D N 0.471 120.891 120.400 0.034 0.000 2.402 29 D HA 0.189 4.829 4.640 -0.000 0.000 0.216 29 D C 0.492 176.831 176.300 0.064 0.000 1.128 29 D CA 0.289 54.289 54.000 0.000 0.000 0.833 29 D CB 0.918 41.631 40.800 -0.144 0.000 0.971 29 D HN 0.408 nan 8.370 nan 0.000 0.503 30 G N 0.243 109.097 108.800 0.091 0.000 2.494 30 G HA2 0.090 4.050 3.960 -0.000 0.000 0.270 30 G HA3 0.090 4.050 3.960 -0.000 0.000 0.270 30 G C -0.047 174.930 174.900 0.128 0.000 1.423 30 G CA -0.667 44.483 45.100 0.083 0.000 1.055 30 G HN 0.057 nan 8.290 nan 0.000 0.536 31 K N 0.544 120.973 120.400 0.049 0.000 2.351 31 K HA 0.156 4.476 4.320 -0.000 0.000 0.287 31 K C -0.360 176.251 176.600 0.018 0.000 1.068 31 K CA -0.271 55.998 56.287 -0.030 0.000 0.998 31 K CB -0.270 32.196 32.500 -0.057 0.000 0.968 31 K HN 0.454 nan 8.250 nan 0.000 0.464 32 Y N 2.217 122.536 120.300 0.033 0.000 2.344 32 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 32 Y C 0.952 176.833 175.900 -0.033 0.000 1.330 32 Y CA -0.995 57.101 58.100 -0.006 0.000 1.479 32 Y CB 0.289 38.750 38.460 0.001 0.000 1.428 32 Y HN 0.340 nan 8.280 nan 0.000 0.544 33 I N -0.490 120.151 120.570 0.119 0.000 2.585 33 I HA 0.084 4.254 4.170 -0.000 0.000 0.254 33 I C 0.230 176.399 176.117 0.087 0.000 1.129 33 I CA 0.938 62.245 61.300 0.011 0.000 1.455 33 I CB 0.289 38.207 38.000 -0.137 0.000 1.111 33 I HN 0.774 nan 8.210 nan 0.000 0.433 34 E N 0.805 121.108 120.200 0.172 0.000 2.381 34 E HA 0.186 4.536 4.350 -0.000 0.000 0.286 34 E C -1.103 175.606 176.600 0.180 0.000 0.960 34 E CA -0.703 55.830 56.400 0.221 0.000 0.793 34 E CB 1.443 31.250 29.700 0.178 0.000 1.225 34 E HN -0.081 nan 8.360 nan 0.000 0.420 35 K N 4.621 125.155 120.400 0.224 0.000 2.205 35 K HA 0.359 4.679 4.320 -0.000 0.000 0.279 35 K C 0.511 177.136 176.600 0.041 0.000 1.027 35 K CA -0.171 56.113 56.287 -0.006 0.000 0.932 35 K CB 0.535 33.068 32.500 0.054 0.000 1.032 35 K HN 0.581 nan 8.250 nan 0.000 0.466 36 I N 0.029 120.599 120.570 -0.001 0.000 4.026 36 I HA 0.477 4.647 4.170 -0.000 0.000 0.324 36 I C 0.078 176.201 176.117 0.010 0.000 1.474 36 I CA -0.584 60.742 61.300 0.044 0.000 1.107 36 I CB 0.986 39.034 38.000 0.080 0.000 1.345 36 I HN 0.703 nan 8.210 nan 0.000 0.531 37 G N 1.319 110.127 108.800 0.013 0.000 2.313 37 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 37 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 37 G C -2.081 172.873 174.900 0.090 0.000 1.356 37 G CA -0.283 44.800 45.100 -0.028 0.000 0.833 37 G HN 0.404 nan 8.290 nan 0.000 0.552 38 Y N -1.969 118.372 120.300 0.069 0.000 2.609 38 Y HA 0.853 5.403 4.550 -0.000 0.000 0.336 38 Y C -1.576 174.484 175.900 0.267 0.000 1.129 38 Y CA -2.188 55.993 58.100 0.136 0.000 1.040 38 Y CB 1.785 40.299 38.460 0.090 0.000 1.310 38 Y HN 1.293 nan 8.280 nan 0.000 0.460 39 Y N 1.742 122.276 120.300 0.390 0.000 2.399 39 Y HA 0.474 5.024 4.550 -0.000 0.000 0.327 39 Y C -2.082 174.051 175.900 0.389 0.000 1.111 39 Y CA -1.546 56.761 58.100 0.345 0.000 1.047 39 Y CB 1.859 40.461 38.460 0.235 0.000 1.259 39 Y HN 0.846 nan 8.280 nan 0.000 0.434 40 D N 8.579 128.921 120.400 -0.097 0.000 2.454 40 D HA 0.405 5.045 4.640 -0.000 0.000 0.225 40 D C -2.191 173.715 176.300 -0.657 0.000 1.081 40 D CA -2.661 51.125 54.000 -0.358 0.000 0.864 40 D CB 2.006 42.793 40.800 -0.021 0.000 1.040 40 D HN 0.353 nan 8.370 nan 0.000 0.517 41 P HA -0.132 nan 4.420 nan 0.000 0.217 41 P C 0.703 177.775 177.300 -0.379 0.000 1.151 41 P CA 1.187 63.929 63.100 -0.596 0.000 0.849 41 P CB 0.217 31.791 31.700 -0.211 0.000 0.787 42 R N -1.067 119.225 120.500 -0.345 0.000 2.334 42 R HA 0.124 4.464 4.340 -0.000 0.000 0.220 42 R C 0.155 176.253 176.300 -0.337 0.000 0.917 42 R CA -0.105 55.826 56.100 -0.282 0.000 1.073 42 R CB -0.271 29.921 30.300 -0.180 0.000 1.056 42 R HN -0.029 nan 8.270 nan 0.000 0.506 43 K N 0.041 120.155 120.400 -0.477 0.000 3.071 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.262 43 K C 0.907 177.427 176.600 -0.133 0.000 0.977 43 K CA 1.314 57.286 56.287 -0.524 0.000 0.721 43 K CB -2.312 29.618 32.500 -0.950 0.000 1.293 43 K HN 0.469 nan 8.250 nan 0.000 0.475 44 T N -3.430 111.099 114.554 -0.043 0.000 2.996 44 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 44 T C 0.868 175.620 174.700 0.086 0.000 1.126 44 T CA 1.145 63.260 62.100 0.024 0.000 1.103 44 T CB -0.450 68.451 68.868 0.055 0.000 0.870 44 T HN 0.555 nan 8.240 nan 0.000 0.528 45 T N -2.724 111.926 114.554 0.160 0.000 2.868 45 T HA 0.522 4.872 4.350 -0.000 0.000 0.306 45 T C -2.454 172.430 174.700 0.307 0.000 1.224 45 T CA -1.608 60.606 62.100 0.190 0.000 1.012 45 T CB 2.224 71.196 68.868 0.174 0.000 1.221 45 T HN -0.235 nan 8.240 nan 0.000 0.499 46 P HA -0.123 nan 4.420 nan 0.000 0.216 46 P C 0.345 177.763 177.300 0.197 0.000 1.154 46 P CA 1.267 64.510 63.100 0.239 0.000 0.865 46 P CB -0.085 31.693 31.700 0.131 0.000 0.789 47 D N 0.235 120.733 120.400 0.164 0.000 2.631 47 D HA 0.007 4.647 4.640 -0.000 0.000 0.227 47 D C 0.787 177.215 176.300 0.213 0.000 1.146 47 D CA -0.676 53.379 54.000 0.093 0.000 1.009 47 D CB -0.723 40.158 40.800 0.135 0.000 1.057 47 D HN 0.320 nan 8.370 nan 0.000 0.509 48 W N 3.116 124.505 121.300 0.148 0.000 3.330 48 W HA 0.344 5.004 4.660 -0.000 0.000 0.348 48 W C -0.788 175.844 176.519 0.187 0.000 1.205 48 W CA -0.663 56.784 57.345 0.170 0.000 1.841 48 W CB -0.195 29.319 29.460 0.090 0.000 1.084 48 W HN 0.120 nan 8.180 nan 0.000 0.665 49 L N 1.906 122.998 121.223 -0.219 0.000 2.753 49 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 49 L C -0.969 175.630 176.870 -0.452 0.000 0.958 49 L CA -0.687 53.995 54.840 -0.263 0.000 0.955 49 L CB 1.278 43.142 42.059 -0.326 0.000 1.317 49 L HN -0.020 nan 8.230 nan 0.000 0.436 50 K N 3.547 123.528 120.400 -0.699 0.000 2.267 50 K HA 0.815 5.135 4.320 -0.000 0.000 0.246 50 K C -1.012 175.338 176.600 -0.417 0.000 0.954 50 K CA -0.682 55.249 56.287 -0.593 0.000 0.824 50 K CB 2.286 34.294 32.500 -0.821 0.000 1.167 50 K HN 0.432 nan 8.250 nan 0.000 0.431 51 V N 0.737 120.503 119.914 -0.248 0.000 3.332 51 V HA -0.002 4.118 4.120 -0.000 0.000 0.263 51 V C -0.684 175.352 176.094 -0.097 0.000 1.562 51 V CA 0.422 62.623 62.300 -0.165 0.000 1.040 51 V CB 0.354 32.084 31.823 -0.155 0.000 0.857 51 V HN 1.108 nan 8.190 nan 0.000 0.428 52 D N 1.276 121.626 120.400 -0.083 0.000 2.927 52 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 52 D C 1.035 177.315 176.300 -0.034 0.000 1.163 52 D CA 0.870 54.847 54.000 -0.039 0.000 0.801 52 D CB -0.636 40.162 40.800 -0.003 0.000 0.975 52 D HN 0.569 nan 8.370 nan 0.000 0.413 53 V N 0.651 120.528 119.914 -0.061 0.000 2.594 53 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 53 V C 2.131 178.200 176.094 -0.042 0.000 1.069 53 V CA 2.383 64.637 62.300 -0.077 0.000 1.082 53 V CB -0.226 31.536 31.823 -0.102 0.000 0.680 53 V HN 0.402 nan 8.190 nan 0.000 0.469 54 E N 1.426 121.613 120.200 -0.022 0.000 2.033 54 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 54 E C 2.360 178.979 176.600 0.031 0.000 1.011 54 E CA 2.136 58.532 56.400 -0.006 0.000 0.815 54 E CB -0.445 29.248 29.700 -0.012 0.000 0.755 54 E HN 0.577 nan 8.360 nan 0.000 0.451 55 R N 0.025 120.561 120.500 0.061 0.000 2.075 55 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 55 R C 2.345 178.782 176.300 0.229 0.000 1.126 55 R CA 1.102 57.294 56.100 0.153 0.000 0.963 55 R CB -0.882 29.536 30.300 0.196 0.000 0.858 55 R HN 0.320 nan 8.270 nan 0.000 0.435 56 A N 1.685 124.588 122.820 0.138 0.000 1.849 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 56 A C 2.199 179.818 177.584 0.059 0.000 1.202 56 A CA 1.756 53.853 52.037 0.100 0.000 0.629 56 A CB -0.647 18.324 19.000 -0.049 0.000 0.834 56 A HN 0.284 nan 8.150 nan 0.000 0.447 57 R N -2.218 118.274 120.500 -0.013 0.000 2.185 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.247 57 R C 2.102 178.406 176.300 0.007 0.000 1.159 57 R CA 1.961 58.045 56.100 -0.027 0.000 0.988 57 R CB -0.576 29.707 30.300 -0.028 0.000 0.871 57 R HN 0.816 nan 8.270 nan 0.000 0.458 58 Y N -0.507 119.740 120.300 -0.087 0.000 2.153 58 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 58 Y C 1.889 177.656 175.900 -0.220 0.000 1.119 58 Y CA 1.235 59.217 58.100 -0.197 0.000 1.116 58 Y CB -0.438 37.825 38.460 -0.327 0.000 1.004 58 Y HN -0.014 nan 8.280 nan 0.000 0.501 59 W N 0.924 122.079 121.300 -0.243 0.000 2.321 59 W HA -0.244 4.416 4.660 -0.000 0.000 0.306 59 W C 2.236 178.599 176.519 -0.259 0.000 1.217 59 W CA 1.651 58.800 57.345 -0.326 0.000 1.257 59 W CB -0.510 28.917 29.460 -0.054 0.000 1.145 59 W HN 0.132 nan 8.180 nan 0.000 0.509 60 L N 0.127 121.376 121.223 0.042 0.000 2.083 60 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 60 L C 2.617 179.461 176.870 -0.044 0.000 1.083 60 L CA 1.636 56.497 54.840 0.034 0.000 0.752 60 L CB -1.201 40.890 42.059 0.054 0.000 0.899 60 L HN 0.028 nan 8.230 nan 0.000 0.433 61 S N -0.731 114.882 115.700 -0.145 0.000 2.555 61 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 61 S C 1.199 175.673 174.600 -0.210 0.000 0.978 61 S CA 0.630 58.737 58.200 -0.154 0.000 0.934 61 S CB -0.118 62.988 63.200 -0.158 0.000 0.766 61 S HN 0.238 nan 8.310 nan 0.000 0.533 62 V N -0.306 119.437 119.914 -0.286 0.000 3.176 62 V HA 0.633 4.753 4.120 -0.000 0.000 0.332 62 V C 1.403 177.463 176.094 -0.055 0.000 1.414 62 V CA -0.185 61.979 62.300 -0.227 0.000 1.133 62 V CB -0.696 30.862 31.823 -0.441 0.000 1.088 62 V HN 0.605 nan 8.190 nan 0.000 0.473 63 G N 0.579 109.369 108.800 -0.015 0.000 2.159 63 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.227 63 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.227 63 G C 0.383 175.325 174.900 0.070 0.000 0.986 63 G CA 0.063 45.182 45.100 0.032 0.000 0.651 63 G HN 1.178 nan 8.290 nan 0.000 0.523 64 A N -0.576 122.309 122.820 0.109 0.000 2.483 64 A HA 0.624 4.944 4.320 -0.000 0.000 0.238 64 A C 0.412 178.043 177.584 0.079 0.000 1.070 64 A CA 0.949 53.060 52.037 0.123 0.000 0.770 64 A CB 0.560 19.680 19.000 0.200 0.000 1.008 64 A HN 0.751 nan 8.150 nan 0.000 0.497 65 Q N 1.798 121.629 119.800 0.053 0.000 2.394 65 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 65 Q C -2.601 173.421 176.000 0.037 0.000 1.023 65 Q CA -1.984 53.846 55.803 0.045 0.000 0.720 65 Q CB 2.017 30.772 28.738 0.029 0.000 1.241 65 Q HN 0.568 nan 8.270 nan 0.000 0.483 66 P HA 0.016 nan 4.420 nan 0.000 0.269 66 P C -0.409 176.904 177.300 0.021 0.000 1.209 66 P CA -0.125 63.002 63.100 0.046 0.000 0.776 66 P CB 0.951 32.711 31.700 0.101 0.000 0.876 67 T N 1.511 116.067 114.554 0.003 0.000 2.813 67 T HA 0.021 4.371 4.350 -0.000 0.000 0.297 67 T C 1.333 176.024 174.700 -0.014 0.000 1.036 67 T CA -0.072 62.021 62.100 -0.010 0.000 1.044 67 T CB 0.088 68.942 68.868 -0.024 0.000 0.993 67 T HN 0.397 nan 8.240 nan 0.000 0.535 68 D N 0.968 121.355 120.400 -0.023 0.000 2.144 68 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 68 D C 2.093 178.369 176.300 -0.040 0.000 0.984 68 D CA 1.378 55.361 54.000 -0.029 0.000 0.834 68 D CB -0.089 40.693 40.800 -0.030 0.000 0.955 68 D HN 0.479 nan 8.370 nan 0.000 0.465 69 T N 0.470 114.988 114.554 -0.059 0.000 2.851 69 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 69 T C 2.043 176.676 174.700 -0.111 0.000 1.043 69 T CA 1.077 63.118 62.100 -0.098 0.000 1.140 69 T CB -0.145 68.641 68.868 -0.136 0.000 0.872 69 T HN 0.144 nan 8.240 nan 0.000 0.446 70 A N 2.220 124.990 122.820 -0.083 0.000 1.892 70 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 70 A C 2.280 179.851 177.584 -0.021 0.000 1.188 70 A CA 2.143 54.140 52.037 -0.067 0.000 0.631 70 A CB -0.667 18.313 19.000 -0.034 0.000 0.822 70 A HN 0.470 nan 8.150 nan 0.000 0.447 71 R N -0.515 120.004 120.500 0.031 0.000 2.081 71 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 71 R C 2.416 178.790 176.300 0.123 0.000 1.131 71 R CA 1.597 57.781 56.100 0.139 0.000 0.960 71 R CB -0.371 29.990 30.300 0.101 0.000 0.856 71 R HN 0.551 nan 8.270 nan 0.000 0.436 72 R N 0.612 121.122 120.500 0.017 0.000 2.103 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 72 R C 2.254 178.542 176.300 -0.020 0.000 1.142 72 R CA 1.870 57.966 56.100 -0.006 0.000 0.960 72 R CB -0.282 29.987 30.300 -0.051 0.000 0.858 72 R HN 0.326 nan 8.270 nan 0.000 0.439 73 L N 0.376 121.546 121.223 -0.088 0.000 2.044 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 73 L C 2.552 179.373 176.870 -0.081 0.000 1.075 73 L CA 0.705 55.463 54.840 -0.136 0.000 0.747 73 L CB -0.479 41.421 42.059 -0.265 0.000 0.903 73 L HN 0.258 nan 8.230 nan 0.000 0.435 74 L N -0.026 121.169 121.223 -0.047 0.000 2.043 74 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 74 L C 2.818 179.651 176.870 -0.062 0.000 1.075 74 L CA 1.707 56.494 54.840 -0.089 0.000 0.752 74 L CB -0.810 41.186 42.059 -0.104 0.000 0.891 74 L HN 0.393 nan 8.230 nan 0.000 0.432 75 R N 0.426 121.017 120.500 0.151 0.000 2.082 75 R HA -0.254 4.086 4.340 -0.000 0.000 0.234 75 R C 2.330 178.677 176.300 0.078 0.000 1.136 75 R CA 2.052 58.309 56.100 0.261 0.000 0.935 75 R CB -0.365 30.098 30.300 0.272 0.000 0.842 75 R HN 0.351 nan 8.270 nan 0.000 0.430 76 Q N -0.250 119.568 119.800 0.030 0.000 2.217 76 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 76 Q C 1.385 177.353 176.000 -0.053 0.000 0.988 76 Q CA 1.941 57.739 55.803 -0.009 0.000 0.878 76 Q CB -0.150 28.578 28.738 -0.018 0.000 0.909 76 Q HN 0.522 nan 8.270 nan 0.000 0.424 77 A N -0.697 122.075 122.820 -0.080 0.000 2.238 77 A HA 0.317 4.637 4.320 -0.000 0.000 0.208 77 A C 1.408 178.936 177.584 -0.095 0.000 1.177 77 A CA 0.724 52.693 52.037 -0.113 0.000 0.804 77 A CB -0.378 18.537 19.000 -0.142 0.000 0.823 77 A HN 0.662 nan 8.150 nan 0.000 0.482 78 G N -1.673 107.090 108.800 -0.061 0.000 2.143 78 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 78 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 78 G C 0.907 175.750 174.900 -0.095 0.000 0.981 78 G CA 0.447 45.519 45.100 -0.046 0.000 0.665 78 G HN 0.651 nan 8.290 nan 0.000 0.528 79 V N -0.859 118.933 119.914 -0.204 0.000 2.568 79 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 79 V C 2.200 178.015 176.094 -0.464 0.000 1.072 79 V CA 2.504 64.561 62.300 -0.405 0.000 1.084 79 V CB -0.557 30.867 31.823 -0.665 0.000 0.676 79 V HN 0.506 nan 8.190 nan 0.000 0.469 80 F N -1.128 118.812 119.950 -0.016 0.000 2.717 80 F HA 0.291 4.818 4.527 -0.000 0.000 0.297 80 F C 1.375 177.167 175.800 -0.013 0.000 1.113 80 F CA -0.478 57.514 58.000 -0.013 0.000 1.319 80 F CB 0.096 39.087 39.000 -0.015 0.000 1.097 80 F HN -0.124 nan 8.300 nan 0.000 0.595 81 R N 2.847 123.431 120.500 0.140 0.000 2.488 81 R HA -0.087 4.253 4.340 -0.000 0.000 0.317 81 R C 0.956 177.288 176.300 0.054 0.000 0.941 81 R CA 0.323 56.470 56.100 0.078 0.000 1.076 81 R CB 0.382 30.706 30.300 0.040 0.000 0.917 81 R HN 0.492 nan 8.270 nan 0.000 0.407 82 Q N 2.748 122.579 119.800 0.052 0.000 2.324 82 Q HA 0.059 4.399 4.340 -0.000 0.000 0.207 82 Q C -0.227 175.786 176.000 0.021 0.000 0.928 82 Q CA -0.480 55.344 55.803 0.036 0.000 0.890 82 Q CB 0.046 28.808 28.738 0.039 0.000 1.001 82 Q HN 0.587 nan 8.270 nan 0.000 0.517 83 E N 0.000 120.212 120.200 0.019 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440