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 1ibm_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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 5.803 125.738 119.914 0.035 0.000 2.584 2 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 2 V C -0.487 175.610 176.094 0.004 0.000 1.035 2 V CA 1.181 63.489 62.300 0.014 0.000 1.172 2 V CB 0.417 32.269 31.823 0.048 0.000 0.896 2 V HN 0.941 nan 8.190 nan 0.000 0.486 3 K N 6.026 126.407 120.400 -0.033 0.000 2.395 3 K HA 0.652 4.972 4.320 -0.000 0.000 0.245 3 K C -1.115 175.444 176.600 -0.068 0.000 1.017 3 K CA -0.911 55.361 56.287 -0.026 0.000 0.852 3 K CB 2.412 34.906 32.500 -0.010 0.000 1.311 3 K HN 0.604 nan 8.250 nan 0.000 0.452 4 I N 2.981 123.528 120.570 -0.039 0.000 2.354 4 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 4 I C -0.107 175.990 176.117 -0.032 0.000 1.007 4 I CA -0.478 60.790 61.300 -0.055 0.000 1.167 4 I CB 1.041 39.033 38.000 -0.013 0.000 1.320 4 I HN 0.632 nan 8.210 nan 0.000 0.458 5 R N 4.631 125.107 120.500 -0.039 0.000 3.041 5 R HA 0.767 5.107 4.340 -0.000 0.000 0.254 5 R C -1.694 174.604 176.300 -0.002 0.000 1.244 5 R CA -0.993 55.096 56.100 -0.020 0.000 1.023 5 R CB 0.879 31.176 30.300 -0.005 0.000 1.332 5 R HN 0.165 nan 8.270 nan 0.000 0.463 6 L N 0.070 121.308 121.223 0.025 0.000 2.387 6 L HA 0.791 5.131 4.340 -0.000 0.000 0.266 6 L C -0.672 176.315 176.870 0.194 0.000 1.059 6 L CA -0.241 54.665 54.840 0.111 0.000 0.801 6 L CB 1.797 43.870 42.059 0.023 0.000 1.223 6 L HN 0.912 nan 8.230 nan 0.000 0.456 7 A N 1.666 124.683 122.820 0.330 0.000 2.466 7 A HA 0.515 4.835 4.320 -0.000 0.000 0.284 7 A C -0.661 177.076 177.584 0.255 0.000 1.049 7 A CA -0.748 51.447 52.037 0.264 0.000 0.760 7 A CB 0.905 20.076 19.000 0.285 0.000 1.274 7 A HN 0.485 nan 8.150 nan 0.000 0.412 8 R N 1.510 122.011 120.500 0.001 0.000 2.484 8 R HA 0.234 4.574 4.340 -0.000 0.000 0.293 8 R C -0.802 175.190 176.300 -0.514 0.000 1.023 8 R CA 0.702 56.650 56.100 -0.254 0.000 1.037 8 R CB -0.061 30.101 30.300 -0.231 0.000 0.951 8 R HN 0.742 nan 8.270 nan 0.000 0.418 9 F N 0.118 119.994 119.950 -0.124 0.000 2.915 9 F HA 0.182 4.709 4.527 -0.000 0.000 0.347 9 F C 1.555 177.311 175.800 -0.074 0.000 1.104 9 F CA 0.008 57.974 58.000 -0.058 0.000 1.126 9 F CB 0.437 39.429 39.000 -0.012 0.000 1.145 9 F HN 0.679 nan 8.300 nan 0.000 0.541 10 G N 0.609 109.420 108.800 0.018 0.000 2.679 10 G HA2 0.352 4.312 3.960 -0.000 0.000 0.158 10 G HA3 0.352 4.312 3.960 -0.000 0.000 0.158 10 G C 0.060 174.946 174.900 -0.024 0.000 1.702 10 G CA 0.730 45.849 45.100 0.033 0.000 1.041 10 G HN 0.313 nan 8.290 nan 0.000 0.507 11 S N -2.757 112.926 115.700 -0.027 0.000 2.636 11 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 11 S C -0.837 173.725 174.600 -0.064 0.000 1.159 11 S CA -0.827 57.345 58.200 -0.047 0.000 0.815 11 S CB 1.393 64.576 63.200 -0.029 0.000 1.130 11 S HN 0.531 nan 8.310 nan 0.000 0.471 12 K N 1.372 121.708 120.400 -0.107 0.000 2.365 12 K HA -0.091 4.229 4.320 -0.000 0.000 0.268 12 K C 0.001 176.492 176.600 -0.182 0.000 1.173 12 K CA 1.048 57.188 56.287 -0.246 0.000 1.204 12 K CB -0.532 31.817 32.500 -0.251 0.000 0.832 12 K HN 0.750 nan 8.250 nan 0.000 0.481 13 H N -0.632 118.432 119.070 -0.009 0.000 4.123 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.146 13 H C -0.192 175.136 175.328 -0.001 0.000 0.800 13 H CA 1.295 57.340 56.048 -0.005 0.000 1.256 13 H CB -1.052 28.707 29.762 -0.005 0.000 0.848 13 H HN 0.622 nan 8.280 nan 0.000 0.462 14 N N 2.419 121.177 118.700 0.097 0.000 3.012 14 N HA 0.201 4.941 4.740 -0.000 0.000 0.270 14 N C -2.814 172.763 175.510 0.112 0.000 1.469 14 N CA -1.565 51.549 53.050 0.108 0.000 0.928 14 N CB 0.960 39.506 38.487 0.098 0.000 1.219 14 N HN 0.082 nan 8.380 nan 0.000 0.492 15 P HA 0.259 nan 4.420 nan 0.000 0.292 15 P C -1.204 175.986 177.300 -0.184 0.000 1.287 15 P CA -0.136 62.894 63.100 -0.116 0.000 0.800 15 P CB 1.058 32.653 31.700 -0.175 0.000 0.945 16 H N 1.776 120.666 119.070 -0.300 0.000 2.744 16 H HA 0.435 4.991 4.556 -0.000 0.000 0.339 16 H C -0.388 174.859 175.328 -0.135 0.000 1.004 16 H CA -0.091 55.878 56.048 -0.131 0.000 1.257 16 H CB 0.731 30.488 29.762 -0.008 0.000 1.552 16 H HN 0.301 nan 8.280 nan 0.000 0.522 17 Y N 0.981 121.434 120.300 0.254 0.000 2.545 17 Y HA 0.586 5.136 4.550 -0.000 0.000 0.324 17 Y C 0.449 176.539 175.900 0.316 0.000 1.220 17 Y CA -0.957 57.331 58.100 0.314 0.000 1.290 17 Y CB 1.166 39.810 38.460 0.307 0.000 1.355 17 Y HN 0.330 nan 8.280 nan 0.000 0.516 18 R N 1.053 121.820 120.500 0.444 0.000 2.502 18 R HA 0.510 4.850 4.340 -0.000 0.000 0.300 18 R C -1.620 174.746 176.300 0.109 0.000 0.984 18 R CA -0.450 55.767 56.100 0.195 0.000 0.882 18 R CB 0.901 31.191 30.300 -0.017 0.000 1.180 18 R HN 0.643 nan 8.270 nan 0.000 0.444 19 I N 5.847 126.463 120.570 0.077 0.000 2.347 19 I HA 0.143 4.313 4.170 -0.000 0.000 0.294 19 I C 0.130 176.189 176.117 -0.095 0.000 1.090 19 I CA -0.368 60.936 61.300 0.007 0.000 1.314 19 I CB 0.673 38.684 38.000 0.017 0.000 1.423 19 I HN 0.278 nan 8.210 nan 0.000 0.503 20 V N 5.005 124.832 119.914 -0.145 0.000 2.864 20 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 20 V C -0.159 175.822 176.094 -0.189 0.000 1.073 20 V CA -0.702 61.459 62.300 -0.233 0.000 0.956 20 V CB 1.900 33.492 31.823 -0.386 0.000 1.023 20 V HN 0.311 nan 8.190 nan 0.000 0.435 21 V N 2.568 122.315 119.914 -0.279 0.000 2.904 21 V HA 0.831 4.951 4.120 -0.000 0.000 0.305 21 V C 0.464 176.400 176.094 -0.263 0.000 1.067 21 V CA 0.577 62.607 62.300 -0.451 0.000 1.044 21 V CB 1.410 32.557 31.823 -1.127 0.000 1.050 21 V HN 1.360 nan 8.190 nan 0.000 0.475 22 T N 1.151 115.573 114.554 -0.219 0.000 2.886 22 T HA 0.142 4.492 4.350 -0.000 0.000 0.341 22 T C -1.746 172.920 174.700 -0.056 0.000 1.839 22 T CA -0.747 61.304 62.100 -0.081 0.000 1.052 22 T CB 1.307 70.183 68.868 0.014 0.000 1.715 22 T HN 0.901 nan 8.240 nan 0.000 0.504 23 D N 1.859 122.249 120.400 -0.017 0.000 2.383 23 D HA 0.581 5.221 4.640 -0.000 0.000 0.252 23 D C 1.480 177.784 176.300 0.007 0.000 1.166 23 D CA 0.586 54.586 54.000 0.000 0.000 0.879 23 D CB 1.139 41.947 40.800 0.014 0.000 1.164 23 D HN 0.719 nan 8.370 nan 0.000 0.462 24 A N 4.556 127.380 122.820 0.007 0.000 1.958 24 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 24 A C 1.986 179.578 177.584 0.014 0.000 1.178 24 A CA 1.467 53.510 52.037 0.010 0.000 0.642 24 A CB -0.381 18.625 19.000 0.011 0.000 0.816 24 A HN 0.757 nan 8.150 nan 0.000 0.453 25 R N -1.042 119.467 120.500 0.015 0.000 2.280 25 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 25 R C 1.313 177.623 176.300 0.017 0.000 1.043 25 R CA 0.369 56.478 56.100 0.015 0.000 1.006 25 R CB -0.163 30.146 30.300 0.015 0.000 0.885 25 R HN 0.493 nan 8.270 nan 0.000 0.467 26 R N 1.780 122.293 120.500 0.022 0.000 2.637 26 R HA 0.095 4.435 4.340 -0.000 0.000 0.269 26 R C -0.244 176.073 176.300 0.029 0.000 1.089 26 R CA -0.341 55.775 56.100 0.027 0.000 1.177 26 R CB 0.643 30.965 30.300 0.036 0.000 1.091 26 R HN -0.105 nan 8.270 nan 0.000 0.540 27 K N 1.519 121.935 120.400 0.027 0.000 2.455 27 K HA -0.166 4.154 4.320 -0.000 0.000 0.269 27 K C 1.225 177.845 176.600 0.033 0.000 0.972 27 K CA 0.433 56.734 56.287 0.023 0.000 0.938 27 K CB 0.338 32.848 32.500 0.017 0.000 0.931 27 K HN 0.554 nan 8.250 nan 0.000 0.507 28 R N 1.566 122.080 120.500 0.023 0.000 2.083 28 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 28 R C 0.039 176.364 176.300 0.041 0.000 1.137 28 R CA 2.429 58.548 56.100 0.031 0.000 0.951 28 R CB 0.038 30.350 30.300 0.020 0.000 0.851 28 R HN 0.650 nan 8.270 nan 0.000 0.434 29 D N -0.209 120.195 120.400 0.006 0.000 2.525 29 D HA 0.221 4.861 4.640 -0.000 0.000 0.229 29 D C 0.177 176.520 176.300 0.073 0.000 1.202 29 D CA 0.200 54.196 54.000 -0.008 0.000 0.828 29 D CB 1.200 41.888 40.800 -0.186 0.000 1.008 29 D HN 0.437 nan 8.370 nan 0.000 0.493 30 G N 0.360 109.217 108.800 0.095 0.000 2.504 30 G HA2 0.073 4.033 3.960 -0.000 0.000 0.257 30 G HA3 0.073 4.033 3.960 -0.000 0.000 0.257 30 G C -0.155 174.822 174.900 0.129 0.000 1.451 30 G CA -0.837 44.316 45.100 0.087 0.000 1.059 30 G HN 0.124 nan 8.290 nan 0.000 0.550 31 K N 0.926 121.354 120.400 0.046 0.000 2.307 31 K HA 0.115 4.435 4.320 -0.000 0.000 0.285 31 K C -0.347 176.264 176.600 0.019 0.000 1.073 31 K CA -0.298 55.966 56.287 -0.038 0.000 0.996 31 K CB -0.398 32.070 32.500 -0.054 0.000 0.994 31 K HN 0.425 nan 8.250 nan 0.000 0.452 32 Y N 2.294 122.614 120.300 0.033 0.000 2.296 32 Y HA 0.096 4.646 4.550 -0.000 0.000 0.343 32 Y C 1.068 176.947 175.900 -0.035 0.000 1.292 32 Y CA -0.965 57.132 58.100 -0.005 0.000 1.490 32 Y CB 0.053 38.515 38.460 0.003 0.000 1.359 32 Y HN 0.328 nan 8.280 nan 0.000 0.599 33 I N -0.147 120.486 120.570 0.104 0.000 2.400 33 I HA 0.027 4.197 4.170 -0.000 0.000 0.248 33 I C 0.459 176.612 176.117 0.059 0.000 1.109 33 I CA 1.032 62.326 61.300 -0.009 0.000 1.425 33 I CB -0.227 37.645 38.000 -0.214 0.000 1.094 33 I HN 0.847 nan 8.210 nan 0.000 0.425 34 E N -0.314 119.960 120.200 0.122 0.000 2.389 34 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 34 E C -1.193 175.514 176.600 0.178 0.000 1.072 34 E CA -0.734 55.787 56.400 0.203 0.000 0.845 34 E CB 1.142 30.943 29.700 0.168 0.000 1.239 34 E HN -0.066 nan 8.360 nan 0.000 0.434 35 K N 3.358 123.873 120.400 0.191 0.000 2.138 35 K HA 0.460 4.780 4.320 -0.000 0.000 0.263 35 K C 0.528 177.154 176.600 0.043 0.000 0.965 35 K CA -0.259 56.024 56.287 -0.007 0.000 0.868 35 K CB 0.714 33.230 32.500 0.027 0.000 1.083 35 K HN 0.557 nan 8.250 nan 0.000 0.443 36 I N -0.770 119.806 120.570 0.009 0.000 4.541 36 I HA 0.462 4.632 4.170 -0.000 0.000 0.337 36 I C 0.264 176.403 176.117 0.036 0.000 1.338 36 I CA -0.650 60.682 61.300 0.054 0.000 1.244 36 I CB 1.242 39.288 38.000 0.076 0.000 1.417 36 I HN 0.649 nan 8.210 nan 0.000 0.501 37 G N 1.095 109.919 108.800 0.040 0.000 2.349 37 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 37 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 37 G C -2.042 172.960 174.900 0.171 0.000 1.380 37 G CA -0.436 44.694 45.100 0.050 0.000 0.811 37 G HN 0.299 nan 8.290 nan 0.000 0.519 38 Y N -1.846 118.505 120.300 0.085 0.000 2.638 38 Y HA 0.875 5.425 4.550 -0.000 0.000 0.339 38 Y C -1.463 174.604 175.900 0.280 0.000 1.084 38 Y CA -2.145 56.047 58.100 0.153 0.000 1.068 38 Y CB 2.199 40.727 38.460 0.113 0.000 1.294 38 Y HN 1.027 nan 8.280 nan 0.000 0.480 39 Y N 1.505 122.052 120.300 0.412 0.000 2.313 39 Y HA 0.358 4.908 4.550 -0.000 0.000 0.320 39 Y C -2.092 174.025 175.900 0.362 0.000 1.171 39 Y CA -1.599 56.697 58.100 0.327 0.000 1.093 39 Y CB 1.521 40.111 38.460 0.217 0.000 1.224 39 Y HN 0.847 nan 8.280 nan 0.000 0.421 40 D N 8.995 129.251 120.400 -0.240 0.000 2.443 40 D HA 0.347 4.987 4.640 -0.000 0.000 0.221 40 D C -1.913 173.909 176.300 -0.796 0.000 1.097 40 D CA -2.614 51.084 54.000 -0.503 0.000 0.865 40 D CB 1.813 42.495 40.800 -0.196 0.000 1.034 40 D HN 0.391 nan 8.370 nan 0.000 0.511 41 P HA -0.098 nan 4.420 nan 0.000 0.228 41 P C 0.393 177.482 177.300 -0.351 0.000 1.151 41 P CA 0.547 63.307 63.100 -0.566 0.000 0.770 41 P CB 0.348 31.990 31.700 -0.097 0.000 0.786 42 R N 0.046 120.310 120.500 -0.394 0.000 2.586 42 R HA 0.152 4.492 4.340 -0.000 0.000 0.336 42 R C 0.004 176.040 176.300 -0.440 0.000 1.060 42 R CA -0.539 55.364 56.100 -0.328 0.000 1.079 42 R CB -0.062 30.117 30.300 -0.202 0.000 1.317 42 R HN -0.050 nan 8.270 nan 0.000 0.568 43 K N 1.126 121.091 120.400 -0.724 0.000 4.226 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.274 43 K C 0.760 177.100 176.600 -0.433 0.000 0.782 43 K CA 1.249 56.883 56.287 -1.089 0.000 0.692 43 K CB -1.557 29.692 32.500 -2.086 0.000 1.843 43 K HN 0.370 nan 8.250 nan 0.000 0.420 44 T N -2.959 111.492 114.554 -0.172 0.000 3.107 44 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 44 T C 0.574 175.304 174.700 0.049 0.000 1.096 44 T CA 0.321 62.392 62.100 -0.049 0.000 1.012 44 T CB -0.092 68.773 68.868 -0.005 0.000 0.977 44 T HN 0.576 nan 8.240 nan 0.000 0.527 45 T N -1.961 112.672 114.554 0.131 0.000 2.942 45 T HA 0.458 4.808 4.350 -0.000 0.000 0.327 45 T C -2.555 172.345 174.700 0.333 0.000 1.360 45 T CA -1.331 60.884 62.100 0.191 0.000 1.055 45 T CB 1.975 70.951 68.868 0.181 0.000 1.261 45 T HN -0.257 nan 8.240 nan 0.000 0.485 46 P HA -0.123 nan 4.420 nan 0.000 0.218 46 P C 0.192 177.610 177.300 0.196 0.000 1.150 46 P CA 1.226 64.469 63.100 0.238 0.000 0.841 46 P CB -0.011 31.768 31.700 0.132 0.000 0.784 47 D N 0.110 120.635 120.400 0.207 0.000 2.518 47 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 47 D C 0.346 176.818 176.300 0.288 0.000 1.138 47 D CA -0.676 53.415 54.000 0.150 0.000 0.964 47 D CB -0.441 40.466 40.800 0.179 0.000 1.011 47 D HN 0.303 nan 8.370 nan 0.000 0.517 48 W N 3.892 125.254 121.300 0.103 0.000 2.599 48 W HA 0.416 5.076 4.660 -0.000 0.000 0.396 48 W C -0.977 175.590 176.519 0.080 0.000 0.944 48 W CA -0.775 56.634 57.345 0.107 0.000 2.042 48 W CB -0.122 29.363 29.460 0.041 0.000 1.184 48 W HN 0.140 nan 8.180 nan 0.000 0.604 49 L N 2.184 123.276 121.223 -0.219 0.000 2.722 49 L HA 0.321 4.661 4.340 -0.000 0.000 0.244 49 L C -0.773 175.843 176.870 -0.423 0.000 1.023 49 L CA -0.374 54.306 54.840 -0.265 0.000 0.988 49 L CB 0.504 42.407 42.059 -0.259 0.000 1.245 49 L HN 0.037 nan 8.230 nan 0.000 0.508 50 K N 2.387 122.382 120.400 -0.677 0.000 2.098 50 K HA 0.755 5.075 4.320 -0.000 0.000 0.258 50 K C -0.580 175.835 176.600 -0.307 0.000 0.973 50 K CA -0.495 55.489 56.287 -0.504 0.000 0.898 50 K CB 1.892 34.016 32.500 -0.628 0.000 1.057 50 K HN 0.356 nan 8.250 nan 0.000 0.447 51 V N 0.903 120.710 119.914 -0.179 0.000 3.294 51 V HA -0.020 4.100 4.120 -0.000 0.000 0.255 51 V C -0.462 175.597 176.094 -0.059 0.000 1.528 51 V CA 0.425 62.660 62.300 -0.109 0.000 1.086 51 V CB 0.143 31.902 31.823 -0.106 0.000 0.906 51 V HN 1.137 nan 8.190 nan 0.000 0.433 52 D N 1.282 121.651 120.400 -0.052 0.000 2.828 52 D HA -0.157 4.483 4.640 -0.000 0.000 0.241 52 D C 1.116 177.405 176.300 -0.018 0.000 1.142 52 D CA 0.803 54.792 54.000 -0.017 0.000 0.755 52 D CB -0.563 40.249 40.800 0.019 0.000 1.014 52 D HN 0.545 nan 8.370 nan 0.000 0.420 53 V N 0.508 120.395 119.914 -0.045 0.000 2.324 53 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 53 V C 2.277 178.350 176.094 -0.035 0.000 1.060 53 V CA 2.613 64.874 62.300 -0.065 0.000 1.042 53 V CB -0.457 31.316 31.823 -0.083 0.000 0.650 53 V HN 0.445 nan 8.190 nan 0.000 0.450 54 E N 1.292 121.482 120.200 -0.016 0.000 2.068 54 E HA -0.275 4.075 4.350 -0.000 0.000 0.207 54 E C 2.314 178.938 176.600 0.039 0.000 1.032 54 E CA 2.413 58.813 56.400 -0.000 0.000 0.839 54 E CB -0.547 29.150 29.700 -0.005 0.000 0.758 54 E HN 0.613 nan 8.360 nan 0.000 0.457 55 R N 0.089 120.632 120.500 0.071 0.000 2.061 55 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 55 R C 2.381 178.826 176.300 0.242 0.000 1.140 55 R CA 1.207 57.407 56.100 0.167 0.000 0.940 55 R CB -1.195 29.227 30.300 0.204 0.000 0.839 55 R HN 0.342 nan 8.270 nan 0.000 0.429 56 A N 1.841 124.756 122.820 0.158 0.000 1.863 56 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 56 A C 2.207 179.832 177.584 0.067 0.000 1.233 56 A CA 2.194 54.300 52.037 0.116 0.000 0.655 56 A CB -0.820 18.161 19.000 -0.031 0.000 0.839 56 A HN 0.344 nan 8.150 nan 0.000 0.454 57 R N -2.241 118.239 120.500 -0.033 0.000 2.174 57 R HA -0.250 4.090 4.340 -0.000 0.000 0.253 57 R C 2.140 178.426 176.300 -0.024 0.000 1.165 57 R CA 2.011 58.071 56.100 -0.066 0.000 0.984 57 R CB -0.642 29.616 30.300 -0.070 0.000 0.873 57 R HN 0.816 nan 8.270 nan 0.000 0.456 58 Y N -0.327 119.918 120.300 -0.092 0.000 2.133 58 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 58 Y C 1.931 177.672 175.900 -0.264 0.000 1.134 58 Y CA 1.364 59.342 58.100 -0.204 0.000 1.133 58 Y CB -0.380 37.895 38.460 -0.308 0.000 0.987 58 Y HN 0.012 nan 8.280 nan 0.000 0.502 59 W N 0.799 122.007 121.300 -0.154 0.000 2.335 59 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 59 W C 2.265 178.633 176.519 -0.251 0.000 1.213 59 W CA 1.707 58.904 57.345 -0.247 0.000 1.274 59 W CB -0.560 28.887 29.460 -0.021 0.000 1.148 59 W HN 0.074 nan 8.180 nan 0.000 0.498 60 L N -0.026 121.222 121.223 0.041 0.000 2.187 60 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 60 L C 2.576 179.392 176.870 -0.090 0.000 1.100 60 L CA 1.450 56.293 54.840 0.004 0.000 0.765 60 L CB -1.164 40.890 42.059 -0.008 0.000 0.904 60 L HN 0.019 nan 8.230 nan 0.000 0.437 61 S N 0.058 115.622 115.700 -0.228 0.000 2.440 61 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 61 S C 0.992 175.432 174.600 -0.267 0.000 1.010 61 S CA 1.040 59.081 58.200 -0.264 0.000 0.972 61 S CB -0.112 62.861 63.200 -0.377 0.000 0.774 61 S HN 0.272 nan 8.310 nan 0.000 0.501 62 V N -1.143 118.591 119.914 -0.300 0.000 2.464 62 V HA 0.722 4.842 4.120 -0.000 0.000 0.255 62 V C 0.969 177.046 176.094 -0.027 0.000 0.946 62 V CA -0.455 61.737 62.300 -0.179 0.000 0.988 62 V CB -0.441 31.225 31.823 -0.262 0.000 1.210 62 V HN 0.372 nan 8.190 nan 0.000 0.523 63 G N 1.309 110.109 108.800 0.000 0.000 2.189 63 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.267 63 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.267 63 G C 0.526 175.473 174.900 0.079 0.000 0.975 63 G CA 0.330 45.455 45.100 0.041 0.000 0.644 63 G HN 1.808 nan 8.290 nan 0.000 0.537 64 A N -0.420 122.473 122.820 0.121 0.000 2.492 64 A HA 0.614 4.934 4.320 -0.000 0.000 0.254 64 A C 0.376 178.010 177.584 0.085 0.000 1.091 64 A CA 0.756 52.875 52.037 0.138 0.000 0.768 64 A CB 0.457 19.600 19.000 0.238 0.000 1.028 64 A HN 0.570 nan 8.150 nan 0.000 0.498 65 Q N 3.028 122.862 119.800 0.057 0.000 2.368 65 Q HA 0.419 4.759 4.340 -0.000 0.000 0.263 65 Q C -2.542 173.482 176.000 0.040 0.000 1.009 65 Q CA -2.015 53.818 55.803 0.049 0.000 0.818 65 Q CB 2.122 30.880 28.738 0.034 0.000 1.239 65 Q HN 0.551 nan 8.270 nan 0.000 0.464 66 P HA 0.063 nan 4.420 nan 0.000 0.280 66 P C -0.566 176.748 177.300 0.022 0.000 1.244 66 P CA -0.285 62.844 63.100 0.048 0.000 0.784 66 P CB 1.154 32.917 31.700 0.104 0.000 0.913 67 T N 2.580 117.134 114.554 0.001 0.000 2.855 67 T HA -0.022 4.328 4.350 -0.000 0.000 0.314 67 T C 1.367 176.053 174.700 -0.023 0.000 1.077 67 T CA 0.122 62.214 62.100 -0.015 0.000 1.095 67 T CB 0.077 68.928 68.868 -0.029 0.000 0.987 67 T HN 0.424 nan 8.240 nan 0.000 0.546 68 D N 1.693 122.074 120.400 -0.032 0.000 2.108 68 D HA -0.114 4.526 4.640 -0.000 0.000 0.190 68 D C 2.257 178.522 176.300 -0.058 0.000 0.995 68 D CA 1.657 55.631 54.000 -0.043 0.000 0.834 68 D CB -0.600 40.175 40.800 -0.043 0.000 0.967 68 D HN 0.544 nan 8.370 nan 0.000 0.446 69 T N 1.414 115.923 114.554 -0.075 0.000 2.624 69 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 69 T C 1.990 176.611 174.700 -0.133 0.000 1.041 69 T CA 2.191 64.221 62.100 -0.118 0.000 1.159 69 T CB -0.542 68.236 68.868 -0.150 0.000 0.863 69 T HN 0.268 nan 8.240 nan 0.000 0.434 70 A N 1.982 124.740 122.820 -0.104 0.000 1.859 70 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 70 A C 2.274 179.843 177.584 -0.025 0.000 1.198 70 A CA 2.566 54.555 52.037 -0.080 0.000 0.629 70 A CB -0.834 18.142 19.000 -0.041 0.000 0.830 70 A HN 0.595 nan 8.150 nan 0.000 0.446 71 R N -0.202 120.311 120.500 0.021 0.000 2.117 71 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 71 R C 2.344 178.691 176.300 0.079 0.000 1.143 71 R CA 1.852 58.020 56.100 0.112 0.000 0.968 71 R CB -0.444 29.884 30.300 0.048 0.000 0.863 71 R HN 0.602 nan 8.270 nan 0.000 0.444 72 R N 0.848 121.334 120.500 -0.023 0.000 2.113 72 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 72 R C 2.405 178.687 176.300 -0.029 0.000 1.129 72 R CA 2.312 58.384 56.100 -0.047 0.000 0.915 72 R CB -0.624 29.625 30.300 -0.084 0.000 0.837 72 R HN 0.348 nan 8.270 nan 0.000 0.430 73 L N 0.992 122.154 121.223 -0.103 0.000 2.021 73 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 73 L C 2.736 179.581 176.870 -0.041 0.000 1.074 73 L CA 1.430 56.191 54.840 -0.132 0.000 0.760 73 L CB -0.672 41.223 42.059 -0.275 0.000 0.889 73 L HN 0.376 nan 8.230 nan 0.000 0.433 74 L N -0.556 120.679 121.223 0.020 0.000 1.971 74 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 74 L C 2.906 179.877 176.870 0.169 0.000 1.072 74 L CA 1.612 56.492 54.840 0.067 0.000 0.758 74 L CB -0.590 41.546 42.059 0.128 0.000 0.889 74 L HN 0.315 nan 8.230 nan 0.000 0.433 75 R N 0.118 120.858 120.500 0.401 0.000 2.122 75 R HA -0.310 4.030 4.340 -0.000 0.000 0.236 75 R C 2.332 178.723 176.300 0.151 0.000 1.129 75 R CA 2.420 58.760 56.100 0.400 0.000 0.925 75 R CB -0.483 29.897 30.300 0.133 0.000 0.850 75 R HN 0.344 nan 8.270 nan 0.000 0.431 76 Q N -0.165 119.670 119.800 0.059 0.000 2.105 76 Q HA -0.244 4.096 4.340 -0.000 0.000 0.217 76 Q C 0.647 176.634 176.000 -0.022 0.000 1.029 76 Q CA 2.510 58.315 55.803 0.002 0.000 0.899 76 Q CB -0.432 28.287 28.738 -0.030 0.000 1.000 76 Q HN 0.525 nan 8.270 nan 0.000 0.414 77 A N 0.106 122.900 122.820 -0.043 0.000 3.033 77 A HA 0.408 4.728 4.320 -0.000 0.000 0.250 77 A C 0.870 178.429 177.584 -0.042 0.000 1.633 77 A CA 0.382 52.378 52.037 -0.070 0.000 1.290 77 A CB -1.292 17.646 19.000 -0.105 0.000 1.048 77 A HN 0.710 nan 8.150 nan 0.000 0.648 78 G N -0.496 108.303 108.800 -0.002 0.000 2.467 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.302 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.302 78 G C 0.811 175.700 174.900 -0.020 0.000 0.930 78 G CA 0.586 45.697 45.100 0.018 0.000 1.008 78 G HN 0.733 nan 8.290 nan 0.000 0.512 79 V N -1.462 118.412 119.914 -0.066 0.000 2.626 79 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 79 V C 2.153 177.980 176.094 -0.446 0.000 1.067 79 V CA 2.207 64.306 62.300 -0.335 0.000 1.081 79 V CB -0.469 30.980 31.823 -0.622 0.000 0.686 79 V HN 0.529 nan 8.190 nan 0.000 0.468 80 F N -0.992 118.948 119.950 -0.016 0.000 2.680 80 F HA 0.328 4.855 4.527 -0.000 0.000 0.290 80 F C 1.290 177.082 175.800 -0.013 0.000 1.114 80 F CA -0.781 57.211 58.000 -0.013 0.000 1.333 80 F CB -0.195 38.796 39.000 -0.015 0.000 1.091 80 F HN -0.135 nan 8.300 nan 0.000 0.606 81 R N 2.426 123.032 120.500 0.177 0.000 2.504 81 R HA -0.127 4.213 4.340 -0.000 0.000 0.302 81 R C 0.476 176.811 176.300 0.059 0.000 0.893 81 R CA 0.534 56.688 56.100 0.091 0.000 1.138 81 R CB 0.374 30.708 30.300 0.056 0.000 0.880 81 R HN 0.479 nan 8.270 nan 0.000 0.415 82 Q N 2.893 122.723 119.800 0.050 0.000 2.240 82 Q HA 0.044 4.384 4.340 -0.000 0.000 0.194 82 Q C -0.221 175.791 176.000 0.020 0.000 0.982 82 Q CA -0.124 55.699 55.803 0.033 0.000 0.842 82 Q CB 0.116 28.873 28.738 0.033 0.000 0.941 82 Q HN 0.682 nan 8.270 nan 0.000 0.516 83 E N 0.000 120.211 120.200 0.018 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 0.011 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