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 2h61_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 E N -0.199 120.006 120.200 0.008 0.000 2.150 2 E HA -0.093 4.257 4.350 0.000 0.000 0.193 2 E C 1.790 178.397 176.600 0.011 0.000 0.985 2 E CA 1.168 57.575 56.400 0.011 0.000 0.814 2 E CB -0.270 29.435 29.700 0.008 0.000 0.752 2 E HN 0.454 nan 8.360 nan 0.000 0.466 3 L N 1.927 123.153 121.223 0.005 0.000 2.012 3 L HA -0.202 4.138 4.340 0.000 0.000 0.210 3 L C 1.899 178.777 176.870 0.013 0.000 1.073 3 L CA 1.886 56.728 54.840 0.003 0.000 0.748 3 L CB -0.381 41.675 42.059 -0.005 0.000 0.891 3 L HN 0.007 nan 8.230 nan 0.000 0.431 4 E N -0.631 119.578 120.200 0.014 0.000 2.085 4 E HA -0.241 4.109 4.350 0.000 0.000 0.194 4 E C 2.159 178.777 176.600 0.029 0.000 0.994 4 E CA 1.453 57.865 56.400 0.020 0.000 0.801 4 E CB -0.105 29.605 29.700 0.017 0.000 0.743 4 E HN 0.482 nan 8.360 nan 0.000 0.453 5 K N 0.228 120.645 120.400 0.028 0.000 2.148 5 K HA -0.081 4.239 4.320 0.000 0.000 0.204 5 K C 2.179 178.806 176.600 0.045 0.000 1.050 5 K CA 0.873 57.181 56.287 0.036 0.000 0.942 5 K CB -0.075 32.444 32.500 0.032 0.000 0.724 5 K HN 0.057 nan 8.250 nan 0.000 0.446 6 A N 1.475 124.320 122.820 0.041 0.000 1.902 6 A HA -0.184 4.136 4.320 0.000 0.000 0.217 6 A C 2.134 179.755 177.584 0.063 0.000 1.181 6 A CA 1.558 53.624 52.037 0.049 0.000 0.623 6 A CB -0.454 18.564 19.000 0.031 0.000 0.818 6 A HN 0.188 nan 8.150 nan 0.000 0.443 7 M N -0.663 118.970 119.600 0.055 0.000 2.132 7 M HA -0.115 4.365 4.480 0.000 0.000 0.263 7 M C 2.033 178.390 176.300 0.094 0.000 1.065 7 M CA 1.345 56.691 55.300 0.076 0.000 1.122 7 M CB -0.489 32.147 32.600 0.060 0.000 1.365 7 M HN 0.226 nan 8.290 nan 0.000 0.411 8 V N 0.554 120.510 119.914 0.069 0.000 2.407 8 V HA -0.229 3.892 4.120 0.000 0.000 0.248 8 V C 2.676 178.816 176.094 0.077 0.000 1.055 8 V CA 1.900 64.237 62.300 0.061 0.000 1.049 8 V CB -1.358 30.495 31.823 0.050 0.000 0.662 8 V HN 0.514 nan 8.190 nan 0.000 0.455 9 A N -0.015 122.860 122.820 0.092 0.000 1.933 9 A HA -0.120 4.200 4.320 0.000 0.000 0.218 9 A C 2.218 179.903 177.584 0.168 0.000 1.175 9 A CA 1.604 53.709 52.037 0.114 0.000 0.628 9 A CB -0.490 18.574 19.000 0.107 0.000 0.814 9 A HN 0.508 nan 8.150 nan 0.000 0.444 10 L N -0.626 120.716 121.223 0.200 0.000 2.042 10 L HA -0.203 4.137 4.340 0.000 0.000 0.210 10 L C 2.484 179.607 176.870 0.422 0.000 1.076 10 L CA 1.398 56.445 54.840 0.345 0.000 0.749 10 L CB -0.578 41.659 42.059 0.298 0.000 0.893 10 L HN 0.375 nan 8.230 nan 0.000 0.432 11 I N -0.112 120.603 120.570 0.242 0.000 2.252 11 I HA -0.297 3.874 4.170 0.000 0.000 0.245 11 I C 2.255 178.210 176.117 -0.270 0.000 1.102 11 I CA 1.491 62.767 61.300 -0.041 0.000 1.385 11 I CB -0.338 37.539 38.000 -0.205 0.000 1.064 11 I HN 0.295 nan 8.210 nan 0.000 0.414 12 D N 0.571 120.920 120.400 -0.084 0.000 2.104 12 D HA -0.200 4.441 4.640 0.000 0.000 0.194 12 D C 2.176 178.523 176.300 0.079 0.000 0.994 12 D CA 1.248 55.248 54.000 -0.001 0.000 0.830 12 D CB -0.022 40.828 40.800 0.082 0.000 0.959 12 D HN 0.099 nan 8.370 nan 0.000 0.452 13 V N -0.521 119.487 119.914 0.157 0.000 2.427 13 V HA -0.100 4.020 4.120 0.000 0.000 0.248 13 V C 1.998 178.182 176.094 0.149 0.000 1.051 13 V CA 1.546 63.975 62.300 0.216 0.000 1.048 13 V CB -0.635 31.365 31.823 0.295 0.000 0.666 13 V HN 0.291 nan 8.190 nan 0.000 0.456 14 F N 1.121 121.015 119.950 -0.093 0.000 2.102 14 F HA -0.200 4.327 4.527 0.000 0.000 0.298 14 F C 2.247 178.028 175.800 -0.033 0.000 1.105 14 F CA 2.460 60.297 58.000 -0.272 0.000 1.239 14 F CB -0.574 38.336 39.000 -0.150 0.000 0.991 14 F HN 0.375 nan 8.300 nan 0.000 0.474 15 H N -1.039 118.058 119.070 0.044 0.000 2.352 15 H HA -0.226 4.331 4.556 0.000 0.000 0.299 15 H C 2.315 177.542 175.328 -0.169 0.000 1.097 15 H CA 1.287 57.294 56.048 -0.067 0.000 1.311 15 H CB -0.233 29.524 29.762 -0.007 0.000 1.377 15 H HN 0.417 nan 8.280 nan 0.000 0.504 16 Q N 0.335 120.148 119.800 0.021 0.000 2.061 16 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 16 Q C 1.395 177.184 176.000 -0.352 0.000 0.984 16 Q CA 1.764 57.476 55.803 -0.151 0.000 0.846 16 Q CB 0.011 28.677 28.738 -0.120 0.000 0.902 16 Q HN 0.563 nan 8.270 nan 0.000 0.421 17 Y N -0.170 120.016 120.300 -0.190 0.000 2.347 17 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 17 Y C 2.814 178.531 175.900 -0.306 0.000 1.117 17 Y CA 1.026 58.992 58.100 -0.222 0.000 1.184 17 Y CB 0.003 38.335 38.460 -0.213 0.000 1.047 17 Y HN 0.290 nan 8.280 nan 0.000 0.546 18 S N -0.918 114.557 115.700 -0.375 0.000 2.423 18 S HA -0.067 4.403 4.470 0.000 0.000 0.231 18 S C 2.067 176.511 174.600 -0.259 0.000 1.014 18 S CA 1.011 58.944 58.200 -0.445 0.000 0.965 18 S CB -0.779 61.911 63.200 -0.850 0.000 0.785 18 S HN 0.387 nan 8.310 nan 0.000 0.495 19 G N 0.747 109.410 108.800 -0.228 0.000 2.985 19 G HA2 0.150 4.110 3.960 0.000 0.000 0.209 19 G HA3 0.150 4.110 3.960 0.000 0.000 0.209 19 G C 1.450 176.256 174.900 -0.156 0.000 1.165 19 G CA -0.377 44.604 45.100 -0.197 0.000 0.776 19 G HN 0.473 nan 8.290 nan 0.000 0.541 20 R N -0.025 120.388 120.500 -0.146 0.000 2.066 20 R HA 0.090 4.430 4.340 0.000 0.000 0.232 20 R C 0.308 176.558 176.300 -0.084 0.000 1.131 20 R CA 0.974 57.006 56.100 -0.114 0.000 0.955 20 R CB 0.060 30.301 30.300 -0.098 0.000 0.851 20 R HN 0.337 nan 8.270 nan 0.000 0.432 21 E N -1.604 118.551 120.200 -0.075 0.000 2.356 21 E HA 0.362 4.713 4.350 0.000 0.000 0.275 21 E C -0.354 176.218 176.600 -0.047 0.000 0.904 21 E CA -0.249 56.120 56.400 -0.052 0.000 0.757 21 E CB 2.274 31.953 29.700 -0.035 0.000 1.232 21 E HN 0.246 nan 8.360 nan 0.000 0.442 22 G N 2.787 111.567 108.800 -0.033 0.000 2.596 22 G HA2 -0.315 3.645 3.960 0.000 0.000 0.295 22 G HA3 -0.315 3.645 3.960 0.000 0.000 0.295 22 G C -0.128 174.761 174.900 -0.019 0.000 1.240 22 G CA 0.248 45.337 45.100 -0.018 0.000 0.985 22 G HN 0.692 nan 8.290 nan 0.000 0.555 23 D N 1.177 121.580 120.400 0.006 0.000 2.570 23 D HA 0.090 4.730 4.640 0.000 0.000 0.243 23 D C 1.469 177.752 176.300 -0.029 0.000 1.171 23 D CA 0.175 54.195 54.000 0.033 0.000 0.879 23 D CB 0.514 41.358 40.800 0.074 0.000 1.143 23 D HN 0.332 nan 8.370 nan 0.000 0.511 24 K N 3.080 123.410 120.400 -0.118 0.000 2.444 24 K HA -0.008 4.312 4.320 0.000 0.000 0.193 24 K C 0.510 176.834 176.600 -0.460 0.000 1.024 24 K CA 0.308 56.406 56.287 -0.315 0.000 1.077 24 K CB 0.155 32.430 32.500 -0.374 0.000 0.833 24 K HN 0.591 nan 8.250 nan 0.000 0.517 25 H N -0.509 118.604 119.070 0.072 0.000 2.923 25 H HA 0.302 4.858 4.556 0.000 0.000 0.268 25 H C -0.224 175.301 175.328 0.328 0.000 1.148 25 H CA -0.112 56.061 56.048 0.209 0.000 1.146 25 H CB 1.180 31.053 29.762 0.184 0.000 1.607 25 H HN -0.031 nan 8.280 nan 0.000 0.566 26 K N 1.071 121.605 120.400 0.224 0.000 2.482 26 K HA 0.490 4.811 4.320 0.000 0.000 0.257 26 K C -0.882 175.717 176.600 -0.001 0.000 0.969 26 K CA -0.796 55.633 56.287 0.236 0.000 0.842 26 K CB 2.950 35.572 32.500 0.204 0.000 1.359 26 K HN -0.101 nan 8.250 nan 0.000 0.441 27 L N 3.032 124.260 121.223 0.009 0.000 2.264 27 L HA 0.337 4.677 4.340 0.000 0.000 0.289 27 L C 0.376 177.245 176.870 -0.002 0.000 1.044 27 L CA -0.654 54.150 54.840 -0.060 0.000 0.807 27 L CB 0.628 42.652 42.059 -0.058 0.000 1.192 27 L HN 0.544 nan 8.230 nan 0.000 0.425 28 K N 2.600 122.991 120.400 -0.014 0.000 2.102 28 K HA 0.288 4.609 4.320 0.000 0.000 0.244 28 K C 0.363 176.955 176.600 -0.013 0.000 1.021 28 K CA -0.762 55.523 56.287 -0.004 0.000 0.913 28 K CB 1.212 33.710 32.500 -0.004 0.000 1.062 28 K HN 0.363 nan 8.250 nan 0.000 0.485 29 K N 0.473 120.866 120.400 -0.012 0.000 2.059 29 K HA -0.244 4.077 4.320 0.000 0.000 0.212 29 K C 2.337 178.925 176.600 -0.020 0.000 1.050 29 K CA 2.575 58.850 56.287 -0.020 0.000 0.927 29 K CB -0.350 32.141 32.500 -0.015 0.000 0.714 29 K HN 0.799 nan 8.250 nan 0.000 0.447 30 S N 0.886 116.580 115.700 -0.010 0.000 2.382 30 S HA -0.191 4.279 4.470 0.000 0.000 0.228 30 S C 1.843 176.447 174.600 0.006 0.000 1.027 30 S CA 1.321 59.520 58.200 -0.002 0.000 0.991 30 S CB -0.264 62.938 63.200 0.002 0.000 0.823 30 S HN 0.318 nan 8.310 nan 0.000 0.469 31 E N 0.753 120.956 120.200 0.005 0.000 2.152 31 E HA 0.051 4.401 4.350 0.000 0.000 0.192 31 E C 2.110 178.698 176.600 -0.019 0.000 0.983 31 E CA 0.756 57.177 56.400 0.035 0.000 0.818 31 E CB -0.197 29.508 29.700 0.009 0.000 0.758 31 E HN 0.398 nan 8.360 nan 0.000 0.467 32 L N 1.553 122.745 121.223 -0.051 0.000 2.044 32 L HA -0.160 4.180 4.340 0.000 0.000 0.205 32 L C 2.372 179.191 176.870 -0.086 0.000 1.075 32 L CA 1.655 56.444 54.840 -0.085 0.000 0.747 32 L CB -0.382 41.624 42.059 -0.088 0.000 0.903 32 L HN 0.039 nan 8.230 nan 0.000 0.435 33 K N -0.089 120.277 120.400 -0.055 0.000 2.034 33 K HA -0.244 4.076 4.320 0.000 0.000 0.214 33 K C 1.816 178.390 176.600 -0.044 0.000 1.051 33 K CA 1.983 58.248 56.287 -0.037 0.000 0.931 33 K CB -0.040 32.450 32.500 -0.017 0.000 0.715 33 K HN 0.306 nan 8.250 nan 0.000 0.446 34 E N 0.886 121.064 120.200 -0.037 0.000 2.110 34 E HA -0.193 4.157 4.350 0.000 0.000 0.193 34 E C 2.099 178.552 176.600 -0.244 0.000 0.988 34 E CA 0.926 57.316 56.400 -0.017 0.000 0.804 34 E CB -0.282 29.509 29.700 0.153 0.000 0.745 34 E HN 0.429 nan 8.360 nan 0.000 0.458 35 L N 0.632 121.521 121.223 -0.557 0.000 1.994 35 L HA -0.159 4.182 4.340 0.000 0.000 0.208 35 L C 2.413 179.119 176.870 -0.273 0.000 1.071 35 L CA 1.154 55.471 54.840 -0.872 0.000 0.745 35 L CB -0.215 41.428 42.059 -0.694 0.000 0.892 35 L HN 0.038 nan 8.230 nan 0.000 0.431 36 I N 0.380 120.897 120.570 -0.087 0.000 2.163 36 I HA -0.345 3.825 4.170 0.000 0.000 0.243 36 I C 2.042 178.168 176.117 0.015 0.000 1.085 36 I CA 1.442 62.772 61.300 0.050 0.000 1.347 36 I CB -0.493 37.561 38.000 0.090 0.000 1.044 36 I HN 0.412 nan 8.210 nan 0.000 0.408 37 N N 0.589 119.277 118.700 -0.020 0.000 2.270 37 N HA -0.111 4.629 4.740 0.000 0.000 0.181 37 N C 1.402 176.904 175.510 -0.013 0.000 1.016 37 N CA 1.041 54.084 53.050 -0.012 0.000 0.870 37 N CB -0.355 38.129 38.487 -0.006 0.000 0.979 37 N HN 0.427 nan 8.380 nan 0.000 0.431 38 N N 0.089 118.780 118.700 -0.015 0.000 2.388 38 N HA 0.025 4.765 4.740 0.000 0.000 0.176 38 N C 0.464 176.006 175.510 0.053 0.000 1.062 38 N CA 0.510 53.582 53.050 0.037 0.000 0.895 38 N CB 0.550 39.114 38.487 0.128 0.000 1.018 38 N HN 0.245 nan 8.380 nan 0.000 0.456 39 E N 0.052 120.269 120.200 0.028 0.000 2.485 39 E HA 0.224 4.574 4.350 0.000 0.000 0.213 39 E C 0.769 177.447 176.600 0.130 0.000 0.923 39 E CA 0.088 56.544 56.400 0.093 0.000 1.054 39 E CB 0.930 30.688 29.700 0.097 0.000 1.077 39 E HN 0.196 nan 8.360 nan 0.000 0.509 40 L N 1.894 123.182 121.223 0.107 0.000 3.110 40 L HA 0.151 4.491 4.340 0.000 0.000 0.266 40 L C 1.493 178.406 176.870 0.071 0.000 1.257 40 L CA 0.025 54.965 54.840 0.166 0.000 1.038 40 L CB 0.343 42.523 42.059 0.202 0.000 1.395 40 L HN -0.045 nan 8.230 nan 0.000 0.566 41 S N -2.396 113.268 115.700 -0.060 0.000 2.474 41 S HA -0.152 4.318 4.470 0.000 0.000 0.235 41 S C 1.339 175.721 174.600 -0.363 0.000 0.997 41 S CA 0.852 58.928 58.200 -0.207 0.000 0.949 41 S CB -0.419 62.605 63.200 -0.293 0.000 0.766 41 S HN 0.561 nan 8.310 nan 0.000 0.517 42 H N -0.974 117.989 119.070 -0.178 0.000 2.553 42 H HA 0.390 4.946 4.556 0.000 0.000 0.265 42 H C 0.509 175.535 175.328 -0.504 0.000 0.964 42 H CA 0.438 56.260 56.048 -0.377 0.000 1.156 42 H CB 0.050 29.476 29.762 -0.561 0.000 1.411 42 H HN 0.447 nan 8.280 nan 0.000 0.558 43 F N -0.412 119.569 119.950 0.052 0.000 2.740 43 F HA 0.332 4.859 4.527 0.000 0.000 0.304 43 F C 0.165 175.962 175.800 -0.005 0.000 1.098 43 F CA -0.006 58.001 58.000 0.011 0.000 1.258 43 F CB 0.866 39.861 39.000 -0.008 0.000 1.061 43 F HN -0.103 nan 8.300 nan 0.000 0.598 44 L N -0.067 121.250 121.223 0.158 0.000 2.388 44 L HA 0.448 4.789 4.340 0.000 0.000 0.264 44 L C -0.446 176.455 176.870 0.051 0.000 0.998 44 L CA -1.213 53.691 54.840 0.108 0.000 0.817 44 L CB 1.992 44.131 42.059 0.133 0.000 1.338 44 L HN -0.311 nan 8.230 nan 0.000 0.414 45 E N 1.764 121.989 120.200 0.042 0.000 2.392 45 E HA 0.005 4.356 4.350 0.000 0.000 0.264 45 E C -0.277 176.334 176.600 0.019 0.000 1.024 45 E CA 0.111 56.522 56.400 0.018 0.000 0.903 45 E CB 0.642 30.352 29.700 0.017 0.000 0.963 45 E HN 0.405 nan 8.360 nan 0.000 0.432 46 E N 3.162 123.362 120.200 0.001 0.000 2.820 46 E HA -0.118 4.232 4.350 0.000 0.000 0.251 46 E C -0.278 176.328 176.600 0.009 0.000 0.944 46 E CA 0.201 56.602 56.400 0.001 0.000 0.955 46 E CB 0.228 29.922 29.700 -0.010 0.000 0.904 46 E HN 0.447 nan 8.360 nan 0.000 0.513 47 I N 6.210 126.788 120.570 0.013 0.000 2.379 47 I HA 0.010 4.180 4.170 0.000 0.000 0.290 47 I C 1.237 177.357 176.117 0.005 0.000 1.063 47 I CA 0.190 61.496 61.300 0.012 0.000 1.351 47 I CB 0.621 38.629 38.000 0.012 0.000 1.410 47 I HN 0.496 nan 8.210 nan 0.000 0.505 48 K N 4.521 124.924 120.400 0.005 0.000 2.450 48 K HA 0.213 4.533 4.320 0.000 0.000 0.206 48 K C -0.104 176.498 176.600 0.003 0.000 1.148 48 K CA 0.176 56.465 56.287 0.003 0.000 1.014 48 K CB 1.025 33.527 32.500 0.002 0.000 0.966 48 K HN 0.521 nan 8.250 nan 0.000 0.566 49 E N 1.379 121.581 120.200 0.003 0.000 2.183 49 E HA 0.093 4.443 4.350 0.000 0.000 0.271 49 E C 0.428 177.029 176.600 0.001 0.000 0.919 49 E CA -0.236 56.165 56.400 0.003 0.000 0.781 49 E CB 1.852 31.554 29.700 0.004 0.000 1.140 49 E HN 0.018 nan 8.360 nan 0.000 0.402 50 Q N 1.205 121.005 119.800 0.000 0.000 2.226 50 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 50 Q C 1.170 177.170 176.000 -0.002 0.000 0.975 50 Q CA 1.414 57.216 55.803 -0.002 0.000 0.866 50 Q CB -0.177 28.560 28.738 -0.001 0.000 0.915 50 Q HN 0.447 nan 8.270 nan 0.000 0.440 51 E N 0.560 120.761 120.200 0.001 0.000 2.077 51 E HA -0.127 4.223 4.350 0.000 0.000 0.193 51 E C 1.942 178.543 176.600 0.002 0.000 0.989 51 E CA 1.394 57.795 56.400 0.001 0.000 0.800 51 E CB -0.210 29.491 29.700 0.003 0.000 0.746 51 E HN 0.237 nan 8.360 nan 0.000 0.452 52 V N 0.245 120.161 119.914 0.003 0.000 2.307 52 V HA -0.240 3.881 4.120 0.000 0.000 0.245 52 V C 2.253 178.346 176.094 -0.001 0.000 1.045 52 V CA 1.524 63.827 62.300 0.006 0.000 1.024 52 V CB -0.619 31.210 31.823 0.011 0.000 0.651 52 V HN 0.142 nan 8.190 nan 0.000 0.449 53 V N 0.460 120.370 119.914 -0.007 0.000 2.332 53 V HA -0.282 3.838 4.120 0.000 0.000 0.248 53 V C 2.306 178.386 176.094 -0.023 0.000 1.055 53 V CA 2.238 64.526 62.300 -0.020 0.000 1.038 53 V CB -0.887 30.924 31.823 -0.019 0.000 0.651 53 V HN 0.523 nan 8.190 nan 0.000 0.450 54 D N 0.139 120.531 120.400 -0.013 0.000 2.104 54 D HA -0.189 4.451 4.640 0.000 0.000 0.194 54 D C 2.165 178.458 176.300 -0.012 0.000 0.994 54 D CA 1.665 55.658 54.000 -0.012 0.000 0.830 54 D CB -0.235 40.562 40.800 -0.005 0.000 0.959 54 D HN 0.378 nan 8.370 nan 0.000 0.452 55 K N 1.014 121.411 120.400 -0.006 0.000 2.057 55 K HA -0.076 4.244 4.320 0.000 0.000 0.206 55 K C 1.963 178.559 176.600 -0.008 0.000 1.050 55 K CA 0.740 57.026 56.287 -0.002 0.000 0.935 55 K CB -0.484 32.020 32.500 0.007 0.000 0.715 55 K HN -0.046 nan 8.250 nan 0.000 0.439 56 V N 1.010 120.914 119.914 -0.018 0.000 2.252 56 V HA -0.295 3.825 4.120 0.000 0.000 0.249 56 V C 2.443 178.487 176.094 -0.083 0.000 1.056 56 V CA 2.258 64.530 62.300 -0.046 0.000 1.022 56 V CB -0.587 31.188 31.823 -0.080 0.000 0.641 56 V HN 0.462 nan 8.190 nan 0.000 0.445 57 M N -0.097 119.458 119.600 -0.076 0.000 2.117 57 M HA -0.130 4.350 4.480 0.000 0.000 0.262 57 M C 2.067 178.346 176.300 -0.035 0.000 1.065 57 M CA 1.761 57.020 55.300 -0.068 0.000 1.114 57 M CB -0.715 31.857 32.600 -0.047 0.000 1.361 57 M HN 0.311 nan 8.290 nan 0.000 0.408 58 E N -0.726 119.462 120.200 -0.020 0.000 2.085 58 E HA -0.183 4.167 4.350 0.000 0.000 0.194 58 E C 1.730 178.328 176.600 -0.002 0.000 0.994 58 E CA 1.995 58.391 56.400 -0.006 0.000 0.801 58 E CB -0.214 29.485 29.700 -0.001 0.000 0.743 58 E HN 0.583 nan 8.360 nan 0.000 0.453 59 T N 1.539 116.092 114.554 -0.001 0.000 2.746 59 T HA -0.092 4.258 4.350 0.000 0.000 0.267 59 T C 1.976 176.684 174.700 0.014 0.000 1.039 59 T CA 1.008 63.115 62.100 0.012 0.000 1.142 59 T CB -0.119 68.766 68.868 0.028 0.000 0.866 59 T HN 0.169 nan 8.240 nan 0.000 0.444 60 L N 0.618 121.837 121.223 -0.006 0.000 2.313 60 L HA 0.103 4.443 4.340 0.000 0.000 0.214 60 L C 1.016 177.893 176.870 0.011 0.000 1.119 60 L CA 0.503 55.343 54.840 0.000 0.000 0.809 60 L CB -0.274 41.745 42.059 -0.066 0.000 0.933 60 L HN 0.134 nan 8.230 nan 0.000 0.449 61 D N 0.260 120.665 120.400 0.007 0.000 2.563 61 D HA 0.032 4.672 4.640 0.000 0.000 0.222 61 D C 0.870 177.180 176.300 0.018 0.000 1.145 61 D CA -0.025 53.985 54.000 0.017 0.000 1.001 61 D CB 0.189 40.996 40.800 0.012 0.000 1.049 61 D HN -0.042 nan 8.370 nan 0.000 0.515 62 N N 1.524 120.236 118.700 0.020 0.000 2.409 62 N HA -0.107 4.633 4.740 0.000 0.000 0.179 62 N C 0.850 176.371 175.510 0.017 0.000 1.032 62 N CA 0.587 53.646 53.050 0.016 0.000 0.898 62 N CB 0.169 38.664 38.487 0.013 0.000 0.971 62 N HN 0.546 nan 8.380 nan 0.000 0.441 63 D N -0.928 119.486 120.400 0.023 0.000 2.339 63 D HA 0.106 4.746 4.640 0.000 0.000 0.217 63 D C 1.171 177.485 176.300 0.022 0.000 1.050 63 D CA 0.374 54.388 54.000 0.023 0.000 0.856 63 D CB -0.404 40.413 40.800 0.028 0.000 0.922 63 D HN 0.126 nan 8.370 nan 0.000 0.518 64 G N 1.942 110.754 108.800 0.021 0.000 2.166 64 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 64 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 64 G C 0.614 175.526 174.900 0.020 0.000 0.986 64 G CA 0.654 45.764 45.100 0.018 0.000 0.683 64 G HN 0.577 nan 8.290 nan 0.000 0.527 65 D N -0.190 120.226 120.400 0.026 0.000 2.352 65 D HA 0.335 4.975 4.640 0.000 0.000 0.232 65 D C 1.872 178.189 176.300 0.027 0.000 1.055 65 D CA 0.775 54.792 54.000 0.029 0.000 0.891 65 D CB -0.704 40.118 40.800 0.037 0.000 0.897 65 D HN 1.563 nan 8.370 nan 0.000 0.529 66 G N -0.547 108.267 108.800 0.023 0.000 2.179 66 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 66 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 66 G C 0.092 175.005 174.900 0.022 0.000 0.977 66 G CA 0.412 45.523 45.100 0.018 0.000 0.641 66 G HN 0.504 nan 8.290 nan 0.000 0.533 67 E N -1.207 119.015 120.200 0.037 0.000 2.378 67 E HA 0.543 4.893 4.350 0.000 0.000 0.265 67 E C -0.753 175.891 176.600 0.074 0.000 0.932 67 E CA -0.591 55.841 56.400 0.052 0.000 0.795 67 E CB 2.200 31.941 29.700 0.068 0.000 1.296 67 E HN 0.282 nan 8.360 nan 0.000 0.438 68 C N 2.795 122.159 119.300 0.107 0.000 2.251 68 C HA 0.299 4.759 4.460 0.000 0.000 0.323 68 C C -0.217 174.957 174.990 0.307 0.000 1.241 68 C CA -0.558 58.559 59.018 0.166 0.000 1.601 68 C CB -1.205 26.623 27.740 0.147 0.000 2.251 68 C HN 0.713 nan 8.230 nan 0.000 0.488 69 D N 3.093 123.647 120.400 0.257 0.000 2.478 69 D HA 0.095 4.735 4.640 0.000 0.000 0.269 69 D C 0.797 177.189 176.300 0.152 0.000 1.232 69 D CA -0.789 53.399 54.000 0.314 0.000 1.059 69 D CB 0.103 41.025 40.800 0.203 0.000 1.104 69 D HN 0.392 nan 8.370 nan 0.000 0.566 70 F N 0.066 119.859 119.950 -0.262 0.000 2.146 70 F HA -0.144 4.383 4.527 0.000 0.000 0.298 70 F C 2.228 177.890 175.800 -0.231 0.000 1.096 70 F CA 1.449 58.994 58.000 -0.759 0.000 1.275 70 F CB -0.201 38.386 39.000 -0.689 0.000 1.008 70 F HN 0.125 nan 8.300 nan 0.000 0.480 71 Q N 0.692 120.396 119.800 -0.161 0.000 2.084 71 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 71 Q C 2.161 178.070 176.000 -0.153 0.000 0.978 71 Q CA 2.033 57.735 55.803 -0.168 0.000 0.844 71 Q CB -0.600 28.118 28.738 -0.033 0.000 0.898 71 Q HN 0.581 nan 8.270 nan 0.000 0.426 72 E N -0.434 119.735 120.200 -0.050 0.000 2.153 72 E HA -0.156 4.195 4.350 0.000 0.000 0.194 72 E C 1.661 178.291 176.600 0.050 0.000 0.988 72 E CA 0.734 57.141 56.400 0.011 0.000 0.811 72 E CB -0.212 29.524 29.700 0.061 0.000 0.746 72 E HN 0.241 nan 8.360 nan 0.000 0.466 73 F N 0.853 120.730 119.950 -0.122 0.000 2.146 73 F HA -0.161 4.366 4.527 0.000 0.000 0.298 73 F C 2.040 177.756 175.800 -0.139 0.000 1.096 73 F CA 1.031 59.011 58.000 -0.035 0.000 1.275 73 F CB 0.040 39.042 39.000 0.004 0.000 1.008 73 F HN -0.048 nan 8.300 nan 0.000 0.480 74 M N 0.721 120.025 119.600 -0.494 0.000 2.117 74 M HA -0.110 4.370 4.480 0.000 0.000 0.262 74 M C 2.520 178.618 176.300 -0.337 0.000 1.065 74 M CA 1.639 56.626 55.300 -0.522 0.000 1.114 74 M CB -1.950 30.340 32.600 -0.517 0.000 1.361 74 M HN 0.298 nan 8.290 nan 0.000 0.408 75 A N -0.587 122.106 122.820 -0.211 0.000 1.877 75 A HA -0.204 4.116 4.320 0.000 0.000 0.216 75 A C 2.132 179.658 177.584 -0.096 0.000 1.186 75 A CA 1.434 53.397 52.037 -0.124 0.000 0.620 75 A CB -1.128 17.837 19.000 -0.058 0.000 0.822 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 F N 1.109 120.921 119.950 -0.231 0.000 2.065 76 F HA -0.223 4.304 4.527 0.000 0.000 0.298 76 F C 2.307 177.928 175.800 -0.298 0.000 1.112 76 F CA 2.071 59.937 58.000 -0.224 0.000 1.212 76 F CB -0.749 38.140 39.000 -0.186 0.000 0.975 76 F HN 0.032 nan 8.300 nan 0.000 0.476 77 V N 0.663 120.186 119.914 -0.652 0.000 2.324 77 V HA -0.359 3.761 4.120 0.000 0.000 0.250 77 V C 2.771 178.591 176.094 -0.457 0.000 1.060 77 V CA 1.987 63.887 62.300 -0.666 0.000 1.042 77 V CB -1.765 29.666 31.823 -0.654 0.000 0.650 77 V HN 0.532 nan 8.190 nan 0.000 0.450 78 A N -0.617 121.998 122.820 -0.341 0.000 1.902 78 A HA -0.254 4.066 4.320 0.000 0.000 0.217 78 A C 2.277 179.725 177.584 -0.226 0.000 1.181 78 A CA 2.274 54.166 52.037 -0.241 0.000 0.623 78 A CB -0.524 18.367 19.000 -0.181 0.000 0.818 78 A HN 0.462 nan 8.150 nan 0.000 0.443 79 M N -0.106 119.353 119.600 -0.235 0.000 2.132 79 M HA -0.094 4.387 4.480 0.000 0.000 0.263 79 M C 1.987 178.144 176.300 -0.239 0.000 1.065 79 M CA 1.847 57.038 55.300 -0.182 0.000 1.122 79 M CB -0.502 32.026 32.600 -0.120 0.000 1.365 79 M HN 0.230 nan 8.290 nan 0.000 0.411 80 V N 0.378 120.052 119.914 -0.401 0.000 2.379 80 V HA -0.222 3.898 4.120 0.000 0.000 0.245 80 V C 2.335 178.197 176.094 -0.387 0.000 1.044 80 V CA 2.173 64.217 62.300 -0.426 0.000 1.036 80 V CB -1.079 30.361 31.823 -0.639 0.000 0.664 80 V HN 0.523 nan 8.190 nan 0.000 0.453 81 T N -0.600 113.724 114.554 -0.383 0.000 2.737 81 T HA -0.186 4.164 4.350 0.000 0.000 0.265 81 T C 1.967 176.569 174.700 -0.164 0.000 1.038 81 T CA 1.996 63.901 62.100 -0.326 0.000 1.144 81 T CB -0.470 68.232 68.868 -0.278 0.000 0.866 81 T HN 0.511 nan 8.240 nan 0.000 0.434 82 T N 2.320 116.796 114.554 -0.129 0.000 2.635 82 T HA -0.163 4.187 4.350 0.000 0.000 0.267 82 T C 2.403 177.111 174.700 0.014 0.000 1.040 82 T CA 1.471 63.552 62.100 -0.031 0.000 1.156 82 T CB -0.757 68.081 68.868 -0.050 0.000 0.863 82 T HN 0.460 nan 8.240 nan 0.000 0.430 83 A N 1.108 123.897 122.820 -0.051 0.000 1.873 83 A HA -0.200 4.120 4.320 0.000 0.000 0.218 83 A C 2.846 180.422 177.584 -0.014 0.000 1.193 83 A CA 2.161 54.179 52.037 -0.032 0.000 0.629 83 A CB -1.467 17.497 19.000 -0.059 0.000 0.826 83 A HN 0.842 nan 8.150 nan 0.000 0.447 84 C N -1.716 117.541 119.300 -0.072 0.000 2.448 84 C HA -0.029 4.432 4.460 0.000 0.000 0.280 84 C C 2.509 177.542 174.990 0.072 0.000 1.398 84 C CA 1.203 60.196 59.018 -0.041 0.000 1.774 84 C CB -1.673 25.940 27.740 -0.212 0.000 1.888 84 C HN 0.720 nan 8.230 nan 0.000 0.519 85 H N 1.224 120.322 119.070 0.046 0.000 2.495 85 H HA -0.019 4.537 4.556 0.000 0.000 0.287 85 H C 1.881 177.323 175.328 0.189 0.000 1.033 85 H CA 1.568 57.742 56.048 0.209 0.000 1.307 85 H CB -0.200 29.642 29.762 0.134 0.000 1.401 85 H HN 0.641 nan 8.280 nan 0.000 0.555 86 E N 0.027 120.224 120.200 -0.005 0.000 2.267 86 E HA -0.178 4.173 4.350 0.000 0.000 0.197 86 E C 1.760 178.305 176.600 -0.092 0.000 0.998 86 E CA 0.503 56.865 56.400 -0.064 0.000 0.830 86 E CB -0.277 29.422 29.700 -0.000 0.000 0.751 86 E HN 0.398 nan 8.360 nan 0.000 0.491 87 F N 0.762 120.557 119.950 -0.258 0.000 2.115 87 F HA -0.276 4.251 4.527 0.000 0.000 0.300 87 F C 1.540 177.102 175.800 -0.398 0.000 1.092 87 F CA 1.640 59.415 58.000 -0.375 0.000 1.245 87 F CB -0.248 38.398 39.000 -0.589 0.000 0.995 87 F HN -0.046 nan 8.300 nan 0.000 0.481 88 F N 0.072 119.965 119.950 -0.094 0.000 2.661 88 F HA 0.051 4.578 4.527 0.000 0.000 0.298 88 F C 0.947 176.503 175.800 -0.405 0.000 1.137 88 F CA 0.266 58.129 58.000 -0.228 0.000 1.454 88 F CB -0.397 38.482 39.000 -0.202 0.000 1.103 88 F HN -0.107 nan 8.300 nan 0.000 0.577 89 E N 1.773 121.846 120.200 -0.212 0.000 1.924 89 E HA 0.104 4.454 4.350 0.000 0.000 0.261 89 E C -0.189 176.334 176.600 -0.128 0.000 1.088 89 E CA -0.213 56.074 56.400 -0.188 0.000 0.909 89 E CB -0.102 29.534 29.700 -0.107 0.000 1.112 89 E HN 0.411 nan 8.360 nan 0.000 0.425 90 H N 0.000 119.016 119.070 -0.090 0.000 2.539 90 H HA 0.000 4.556 4.556 0.000 0.000 0.296 90 H CA 0.000 55.994 56.048 -0.089 0.000 1.023 90 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496