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 1utd_1_S DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.420 120.151 118.700 0.052 0.000 2.321 6 N HA 0.394 5.138 4.740 0.007 0.000 0.242 6 N C -0.217 175.346 175.510 0.088 0.000 1.141 6 N CA -0.157 52.932 53.050 0.066 0.000 0.864 6 N CB 0.516 39.032 38.487 0.049 0.000 1.100 6 N HN 0.365 nan 8.380 nan 0.000 0.510 7 S N -0.409 115.355 115.700 0.106 0.000 2.614 7 S HA 0.063 4.537 4.470 0.007 0.000 0.265 7 S C -0.014 174.694 174.600 0.179 0.000 1.303 7 S CA -0.495 57.785 58.200 0.134 0.000 1.000 7 S CB 0.689 63.984 63.200 0.159 0.000 0.935 7 S HN 0.299 nan 8.310 nan 0.000 0.551 8 D N 0.230 120.737 120.400 0.179 0.000 2.371 8 D HA 0.435 5.079 4.640 0.007 0.000 0.242 8 D C -0.480 175.925 176.300 0.175 0.000 1.218 8 D CA 0.045 54.115 54.000 0.117 0.000 0.945 8 D CB 0.426 41.251 40.800 0.042 0.000 1.137 8 D HN 0.372 nan 8.370 nan 0.000 0.464 9 F N -1.211 118.743 119.950 0.007 0.000 2.626 9 F HA 0.578 5.110 4.527 0.007 0.000 0.311 9 F C -0.974 174.759 175.800 -0.111 0.000 1.088 9 F CA -1.224 56.717 58.000 -0.100 0.000 0.949 9 F CB 0.805 39.761 39.000 -0.073 0.000 1.322 9 F HN 0.092 nan 8.300 nan 0.000 0.461 10 V N -0.045 119.880 119.914 0.018 0.000 2.815 10 V HA 0.880 5.004 4.120 0.007 0.000 0.314 10 V C -1.172 175.003 176.094 0.135 0.000 1.064 10 V CA -1.069 61.215 62.300 -0.027 0.000 0.952 10 V CB 1.351 33.105 31.823 -0.115 0.000 1.020 10 V HN 0.851 nan 8.190 nan 0.000 0.439 11 V N 4.730 124.699 119.914 0.091 0.000 2.417 11 V HA 0.583 4.707 4.120 0.007 0.000 0.291 11 V C -0.281 175.828 176.094 0.025 0.000 1.024 11 V CA -0.234 62.126 62.300 0.100 0.000 0.861 11 V CB 1.298 33.202 31.823 0.135 0.000 0.985 11 V HN 0.812 nan 8.190 nan 0.000 0.436 12 I N 4.783 125.371 120.570 0.030 0.000 2.447 12 I HA 0.480 4.654 4.170 0.007 0.000 0.287 12 I C -0.305 175.845 176.117 0.055 0.000 1.023 12 I CA -0.465 60.848 61.300 0.021 0.000 1.083 12 I CB 1.889 39.886 38.000 -0.005 0.000 1.245 12 I HN 0.472 nan 8.210 nan 0.000 0.434 13 K N 5.656 126.118 120.400 0.103 0.000 2.339 13 K HA 0.724 5.048 4.320 0.007 0.000 0.264 13 K C -0.399 176.251 176.600 0.084 0.000 0.986 13 K CA -0.539 55.811 56.287 0.105 0.000 0.866 13 K CB 1.473 34.066 32.500 0.155 0.000 1.103 13 K HN 0.740 nan 8.250 nan 0.000 0.441 14 A N 4.881 127.728 122.820 0.046 0.000 2.520 14 A HA 0.151 4.475 4.320 0.007 0.000 0.245 14 A C 0.588 178.192 177.584 0.033 0.000 1.072 14 A CA -0.029 52.027 52.037 0.032 0.000 0.761 14 A CB 0.002 19.010 19.000 0.014 0.000 1.004 14 A HN 0.929 nan 8.150 nan 0.000 0.499 15 L N 1.277 122.520 121.223 0.034 0.000 2.640 15 L HA 0.236 4.580 4.340 0.007 0.000 0.230 15 L C 0.668 177.546 176.870 0.014 0.000 1.123 15 L CA 0.239 55.094 54.840 0.025 0.000 0.900 15 L CB -0.416 41.664 42.059 0.035 0.000 1.146 15 L HN 0.962 nan 8.230 nan 0.000 0.484 16 E N -2.167 118.040 120.200 0.011 0.000 2.423 16 E HA 0.275 4.629 4.350 0.007 0.000 0.280 16 E C -1.562 175.039 176.600 0.003 0.000 1.030 16 E CA -0.994 55.410 56.400 0.006 0.000 0.812 16 E CB 1.047 30.751 29.700 0.006 0.000 1.313 16 E HN -0.226 nan 8.360 nan 0.000 0.456 17 D N 0.086 120.487 120.400 0.000 0.000 2.399 17 D HA 0.345 4.989 4.640 0.007 0.000 0.241 17 D C 1.001 177.298 176.300 -0.004 0.000 1.133 17 D CA 1.835 55.834 54.000 -0.002 0.000 0.890 17 D CB 1.114 41.913 40.800 -0.002 0.000 1.201 17 D HN 0.864 nan 8.370 nan 0.000 0.432 18 G N 0.613 109.408 108.800 -0.008 0.000 2.141 18 G HA2 -0.242 3.722 3.960 0.007 0.000 0.231 18 G HA3 -0.242 3.722 3.960 0.007 0.000 0.231 18 G C 0.308 175.197 174.900 -0.019 0.000 0.984 18 G CA -0.019 45.073 45.100 -0.013 0.000 0.660 18 G HN 0.501 nan 8.290 nan 0.000 0.525 19 V N 1.245 121.149 119.914 -0.017 0.000 2.599 19 V HA 0.162 4.286 4.120 0.007 0.000 0.300 19 V C 0.749 176.816 176.094 -0.045 0.000 1.034 19 V CA 0.220 62.506 62.300 -0.023 0.000 1.115 19 V CB 1.078 32.894 31.823 -0.013 0.000 0.934 19 V HN 0.427 nan 8.190 nan 0.000 0.485 20 N N 3.476 122.139 118.700 -0.062 0.000 2.446 20 N HA 0.393 5.137 4.740 0.007 0.000 0.265 20 N C -1.115 174.319 175.510 -0.126 0.000 0.975 20 N CA -0.420 52.566 53.050 -0.107 0.000 0.928 20 N CB 2.094 40.509 38.487 -0.120 0.000 1.160 20 N HN 0.392 nan 8.380 nan 0.000 0.495 21 V N 5.006 124.839 119.914 -0.136 0.000 2.333 21 V HA 0.416 4.540 4.120 0.007 0.000 0.274 21 V C 0.175 176.143 176.094 -0.210 0.000 1.028 21 V CA -0.460 61.759 62.300 -0.135 0.000 0.851 21 V CB 0.767 32.539 31.823 -0.084 0.000 1.000 21 V HN 0.498 nan 8.190 nan 0.000 0.456 22 I N 4.122 124.532 120.570 -0.267 0.000 2.378 22 I HA 0.546 4.720 4.170 0.007 0.000 0.291 22 I C 0.895 176.829 176.117 -0.305 0.000 0.992 22 I CA -0.296 60.744 61.300 -0.433 0.000 1.154 22 I CB 1.722 39.284 38.000 -0.730 0.000 1.315 22 I HN 0.651 nan 8.210 nan 0.000 0.448 23 G N 6.898 115.501 108.800 -0.329 0.000 2.327 23 G HA2 0.545 4.509 3.960 0.007 0.000 0.302 23 G HA3 0.545 4.509 3.960 0.007 0.000 0.302 23 G C -0.640 174.157 174.900 -0.172 0.000 1.113 23 G CA -0.363 44.604 45.100 -0.221 0.000 0.921 23 G HN 0.252 nan 8.290 nan 0.000 0.425 24 L N 2.176 123.459 121.223 0.100 0.000 2.350 24 L HA 0.365 4.709 4.340 0.007 0.000 0.275 24 L C 1.399 178.485 176.870 0.359 0.000 1.099 24 L CA -0.449 54.534 54.840 0.238 0.000 0.808 24 L CB 1.326 43.510 42.059 0.207 0.000 1.149 24 L HN 0.646 nan 8.230 nan 0.000 0.442 25 T N 0.489 115.261 114.554 0.362 0.000 2.916 25 T HA 0.226 4.579 4.350 0.007 0.000 0.303 25 T C 0.413 175.217 174.700 0.173 0.000 1.025 25 T CA -0.671 61.602 62.100 0.288 0.000 1.142 25 T CB 0.337 69.333 68.868 0.214 0.000 0.947 25 T HN 0.543 nan 8.240 nan 0.000 0.544 26 R N 1.523 122.096 120.500 0.121 0.000 2.590 26 R HA 0.487 4.831 4.340 0.007 0.000 0.274 26 R C 0.898 177.226 176.300 0.046 0.000 1.061 26 R CA 1.175 57.313 56.100 0.064 0.000 1.081 26 R CB -0.401 29.909 30.300 0.016 0.000 0.984 26 R HN 1.197 nan 8.270 nan 0.000 0.448 27 G N 1.143 109.962 108.800 0.032 0.000 2.318 27 G HA2 -0.060 3.904 3.960 0.007 0.000 0.367 27 G HA3 -0.060 3.904 3.960 0.007 0.000 0.367 27 G C 0.143 175.059 174.900 0.026 0.000 1.260 27 G CA -0.120 44.993 45.100 0.022 0.000 1.055 27 G HN 0.712 nan 8.290 nan 0.000 0.484 28 A N -0.895 121.938 122.820 0.022 0.000 1.972 28 A HA 0.240 4.564 4.320 0.007 0.000 0.219 28 A C 1.089 178.690 177.584 0.028 0.000 1.169 28 A CA 2.480 54.530 52.037 0.020 0.000 0.635 28 A CB -0.333 18.677 19.000 0.016 0.000 0.810 28 A HN 0.688 nan 8.150 nan 0.000 0.446 29 D N -0.601 119.822 120.400 0.037 0.000 2.210 29 D HA 0.441 5.085 4.640 0.007 0.000 0.249 29 D C -0.935 175.403 176.300 0.064 0.000 1.062 29 D CA 0.321 54.348 54.000 0.044 0.000 0.891 29 D CB 1.188 42.017 40.800 0.048 0.000 1.186 29 D HN -0.009 nan 8.370 nan 0.000 0.432 30 T N 3.805 118.397 114.554 0.063 0.000 3.155 30 T HA 0.316 4.670 4.350 0.007 0.000 0.384 30 T C 0.204 174.960 174.700 0.094 0.000 1.351 30 T CA -0.744 61.411 62.100 0.092 0.000 1.198 30 T CB 0.402 69.318 68.868 0.079 0.000 1.106 30 T HN 0.350 nan 8.240 nan 0.000 0.564 31 R N 0.688 121.264 120.500 0.128 0.000 2.960 31 R HA 0.715 5.059 4.340 0.007 0.000 0.249 31 R C -1.051 175.431 176.300 0.302 0.000 1.192 31 R CA -0.901 55.264 56.100 0.109 0.000 1.035 31 R CB 0.782 31.117 30.300 0.059 0.000 1.234 31 R HN 0.057 nan 8.270 nan 0.000 0.493 32 F N 1.869 121.845 119.950 0.043 0.000 2.456 32 F HA 0.178 4.710 4.527 0.007 0.000 0.358 32 F C 1.299 177.132 175.800 0.054 0.000 1.095 32 F CA -0.739 57.264 58.000 0.005 0.000 1.216 32 F CB 0.768 39.748 39.000 -0.034 0.000 1.125 32 F HN 0.814 nan 8.300 nan 0.000 0.549 33 H N -0.552 118.658 119.070 0.233 0.000 2.729 33 H HA 0.236 4.796 4.556 0.006 0.000 0.263 33 H C -0.348 175.095 175.328 0.191 0.000 0.961 33 H CA 0.227 56.381 56.048 0.176 0.000 1.217 33 H CB 0.306 30.151 29.762 0.139 0.000 1.447 33 H HN 0.564 nan 8.280 nan 0.000 0.496 34 H N -0.295 118.471 119.070 -0.507 0.000 3.038 34 H HA 0.510 5.070 4.556 0.006 0.000 0.362 34 H C -1.644 173.504 175.328 -0.301 0.000 1.167 34 H CA -0.741 55.148 56.048 -0.264 0.000 1.197 34 H CB 2.158 31.820 29.762 -0.167 0.000 1.840 34 H HN 0.164 nan 8.280 nan 0.000 0.540 35 S N 3.231 118.405 115.700 -0.877 0.000 2.596 35 S HA 0.302 4.776 4.470 0.007 0.000 0.318 35 S C -1.021 173.107 174.600 -0.786 0.000 1.097 35 S CA -0.692 57.102 58.200 -0.677 0.000 1.080 35 S CB 0.710 63.654 63.200 -0.428 0.000 0.991 35 S HN 0.637 nan 8.310 nan 0.000 0.471 36 E N 3.602 123.540 120.200 -0.437 0.000 2.146 36 E HA 0.391 4.745 4.350 0.007 0.000 0.282 36 E C -1.007 175.526 176.600 -0.112 0.000 0.989 36 E CA -0.397 55.913 56.400 -0.150 0.000 0.799 36 E CB 0.637 30.379 29.700 0.069 0.000 1.088 36 E HN 0.395 nan 8.360 nan 0.000 0.397 37 K N 3.643 123.996 120.400 -0.079 0.000 2.258 37 K HA 0.415 4.739 4.320 0.007 0.000 0.284 37 K C -0.723 175.861 176.600 -0.026 0.000 1.051 37 K CA -0.161 56.092 56.287 -0.056 0.000 0.923 37 K CB 0.724 33.196 32.500 -0.047 0.000 1.046 37 K HN 0.487 nan 8.250 nan 0.000 0.474 38 L N 2.545 123.753 121.223 -0.024 0.000 2.346 38 L HA 0.440 4.784 4.340 0.007 0.000 0.276 38 L C -0.342 176.523 176.870 -0.008 0.000 1.006 38 L CA -1.072 53.761 54.840 -0.011 0.000 0.817 38 L CB 1.764 43.819 42.059 -0.008 0.000 1.272 38 L HN 0.540 nan 8.230 nan 0.000 0.421 39 D N 1.293 121.691 120.400 -0.004 0.000 2.332 39 D HA 0.175 4.819 4.640 0.007 0.000 0.252 39 D C -0.178 176.123 176.300 0.001 0.000 1.050 39 D CA -0.557 53.442 54.000 -0.002 0.000 0.970 39 D CB 1.407 42.205 40.800 -0.002 0.000 1.141 39 D HN 0.268 nan 8.370 nan 0.000 0.485 40 K N 0.101 120.502 120.400 0.001 0.000 2.491 40 K HA 0.162 4.486 4.320 0.007 0.000 0.279 40 K C 0.891 177.492 176.600 0.002 0.000 1.026 40 K CA 0.977 57.266 56.287 0.003 0.000 1.070 40 K CB -0.103 32.398 32.500 0.001 0.000 0.887 40 K HN 0.613 nan 8.250 nan 0.000 0.481 41 G N 2.973 111.776 108.800 0.005 0.000 2.241 41 G HA2 -0.256 3.708 3.960 0.007 0.000 0.244 41 G HA3 -0.256 3.708 3.960 0.007 0.000 0.244 41 G C -0.292 174.612 174.900 0.008 0.000 0.998 41 G CA 0.127 45.229 45.100 0.004 0.000 0.621 41 G HN 0.692 nan 8.290 nan 0.000 0.519 42 E N 0.193 120.397 120.200 0.008 0.000 2.383 42 E HA 0.457 4.811 4.350 0.007 0.000 0.264 42 E C -0.201 176.408 176.600 0.015 0.000 1.050 42 E CA -0.137 56.268 56.400 0.008 0.000 0.896 42 E CB 1.982 31.684 29.700 0.004 0.000 0.982 42 E HN 0.143 nan 8.360 nan 0.000 0.424 43 V N 3.607 123.529 119.914 0.013 0.000 2.495 43 V HA 0.288 4.412 4.120 0.007 0.000 0.298 43 V C -0.698 175.400 176.094 0.008 0.000 1.031 43 V CA -0.812 61.500 62.300 0.021 0.000 0.871 43 V CB 1.526 33.365 31.823 0.026 0.000 0.988 43 V HN 0.413 nan 8.190 nan 0.000 0.432 44 L N 6.721 127.949 121.223 0.009 0.000 2.356 44 L HA 0.692 5.035 4.340 0.007 0.000 0.277 44 L C -0.785 176.083 176.870 -0.003 0.000 0.996 44 L CA 0.046 54.884 54.840 -0.004 0.000 0.822 44 L CB 1.468 43.524 42.059 -0.005 0.000 1.256 44 L HN 0.566 nan 8.230 nan 0.000 0.413 45 I N 5.372 125.928 120.570 -0.024 0.000 2.355 45 I HA 0.742 4.916 4.170 0.007 0.000 0.288 45 I C -0.219 175.872 176.117 -0.043 0.000 0.999 45 I CA -0.366 60.918 61.300 -0.028 0.000 1.163 45 I CB 1.616 39.544 38.000 -0.120 0.000 1.316 45 I HN 0.758 nan 8.210 nan 0.000 0.454 46 A N 6.063 128.884 122.820 0.002 0.000 2.374 46 A HA 0.639 4.963 4.320 0.007 0.000 0.305 46 A C -0.742 176.809 177.584 -0.055 0.000 1.053 46 A CA -0.610 51.402 52.037 -0.042 0.000 0.726 46 A CB 1.268 20.225 19.000 -0.073 0.000 1.229 46 A HN 0.680 nan 8.150 nan 0.000 0.431 47 Q N 0.627 120.405 119.800 -0.038 0.000 2.260 47 Q HA 0.493 4.837 4.340 0.007 0.000 0.238 47 Q C -1.108 174.801 176.000 -0.152 0.000 0.948 47 Q CA -0.302 55.492 55.803 -0.017 0.000 0.895 47 Q CB 1.064 29.843 28.738 0.070 0.000 1.218 47 Q HN 0.655 nan 8.270 nan 0.000 0.470 48 F N 0.770 120.772 119.950 0.087 0.000 2.418 48 F HA 0.225 4.754 4.527 0.005 0.000 0.341 48 F C 1.050 176.885 175.800 0.059 0.000 1.120 48 F CA 0.141 58.182 58.000 0.068 0.000 1.232 48 F CB 0.945 39.971 39.000 0.045 0.000 1.175 48 F HN 0.514 nan 8.300 nan 0.000 0.569 49 T N -2.183 112.517 114.554 0.245 0.000 2.681 49 T HA 0.247 4.600 4.350 0.007 0.000 0.296 49 T C 0.705 175.439 174.700 0.056 0.000 1.157 49 T CA -0.692 61.486 62.100 0.129 0.000 1.025 49 T CB 1.281 70.219 68.868 0.117 0.000 1.441 49 T HN 0.639 nan 8.240 nan 0.000 0.504 50 E N -0.249 119.927 120.200 -0.040 0.000 2.118 50 E HA -0.241 4.113 4.350 0.007 0.000 0.195 50 E C 1.331 177.728 176.600 -0.339 0.000 0.992 50 E CA 1.713 57.984 56.400 -0.215 0.000 0.804 50 E CB -0.214 29.276 29.700 -0.350 0.000 0.741 50 E HN 0.764 nan 8.360 nan 0.000 0.458 51 H N -1.438 117.594 119.070 -0.064 0.000 2.562 51 H HA 0.195 4.755 4.556 0.006 0.000 0.267 51 H C -0.221 175.014 175.328 -0.156 0.000 0.959 51 H CA 0.859 56.793 56.048 -0.190 0.000 1.204 51 H CB 0.913 30.448 29.762 -0.379 0.000 1.430 51 H HN -0.103 nan 8.280 nan 0.000 0.545 52 T N -0.074 114.561 114.554 0.135 0.000 2.847 52 T HA 0.225 4.579 4.350 0.007 0.000 0.291 52 T C 0.421 175.322 174.700 0.335 0.000 0.998 52 T CA -0.485 61.809 62.100 0.323 0.000 0.967 52 T CB 1.383 70.498 68.868 0.411 0.000 0.954 52 T HN 0.287 nan 8.240 nan 0.000 0.441 53 S N 0.893 116.765 115.700 0.288 0.000 2.603 53 S HA 0.659 5.133 4.470 0.007 0.000 0.232 53 S C 0.424 175.142 174.600 0.196 0.000 1.016 53 S CA -0.353 57.967 58.200 0.201 0.000 0.976 53 S CB 0.524 63.759 63.200 0.059 0.000 0.921 53 S HN 0.871 nan 8.310 nan 0.000 0.516 54 A N 0.897 123.916 122.820 0.331 0.000 2.574 54 A HA 0.796 5.120 4.320 0.007 0.000 0.297 54 A C -1.390 176.368 177.584 0.290 0.000 1.062 54 A CA -0.715 51.517 52.037 0.324 0.000 0.686 54 A CB 1.094 20.197 19.000 0.172 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.403 55 I N 1.302 122.022 120.570 0.250 0.000 2.498 55 I HA 0.445 4.618 4.170 0.007 0.000 0.290 55 I C -0.200 175.941 176.117 0.041 0.000 1.032 55 I CA -0.479 60.869 61.300 0.079 0.000 1.073 55 I CB 2.249 40.236 38.000 -0.021 0.000 1.251 55 I HN 0.675 nan 8.210 nan 0.000 0.426 56 K N 5.826 126.210 120.400 -0.027 0.000 2.292 56 K HA 0.684 5.008 4.320 0.007 0.000 0.257 56 K C -1.539 175.018 176.600 -0.071 0.000 0.940 56 K CA -0.543 55.725 56.287 -0.031 0.000 0.811 56 K CB 1.941 34.424 32.500 -0.029 0.000 1.120 56 K HN 0.394 nan 8.250 nan 0.000 0.428 57 V N 4.922 124.811 119.914 -0.042 0.000 2.398 57 V HA 0.466 4.590 4.120 0.007 0.000 0.286 57 V C -0.148 175.926 176.094 -0.034 0.000 1.026 57 V CA -0.804 61.467 62.300 -0.047 0.000 0.868 57 V CB 1.314 33.118 31.823 -0.033 0.000 0.982 57 V HN 0.739 nan 8.190 nan 0.000 0.443 58 R N 2.942 123.416 120.500 -0.043 0.000 2.494 58 R HA 0.728 5.072 4.340 0.007 0.000 0.305 58 R C 0.271 176.560 176.300 -0.019 0.000 0.959 58 R CA 0.041 56.127 56.100 -0.024 0.000 0.864 58 R CB 1.969 32.253 30.300 -0.026 0.000 1.159 58 R HN 1.124 nan 8.270 nan 0.000 0.446 59 G N 2.067 110.863 108.800 -0.006 0.000 2.603 59 G HA2 -0.200 3.764 3.960 0.007 0.000 0.686 59 G HA3 -0.200 3.764 3.960 0.007 0.000 0.686 59 G C -1.157 173.747 174.900 0.006 0.000 1.286 59 G CA -0.934 44.166 45.100 -0.001 0.000 0.871 59 G HN 0.511 nan 8.290 nan 0.000 0.568 60 K N 0.284 120.692 120.400 0.012 0.000 2.349 60 K HA 0.605 4.929 4.320 0.007 0.000 0.289 60 K C 0.336 176.955 176.600 0.033 0.000 1.064 60 K CA 0.495 56.795 56.287 0.023 0.000 0.947 60 K CB 0.186 32.699 32.500 0.022 0.000 1.007 60 K HN 1.583 nan 8.250 nan 0.000 0.478 61 A N 4.097 126.945 122.820 0.047 0.000 2.606 61 A HA 0.335 4.659 4.320 0.007 0.000 0.293 61 A C -2.200 175.455 177.584 0.118 0.000 1.082 61 A CA -0.753 51.325 52.037 0.069 0.000 0.685 61 A CB 0.810 19.831 19.000 0.035 0.000 1.284 61 A HN 0.714 nan 8.150 nan 0.000 0.408 62 Y N 1.241 121.542 120.300 0.002 0.000 2.341 62 Y HA 0.761 5.314 4.550 0.005 0.000 0.337 62 Y C -0.841 175.063 175.900 0.007 0.000 1.014 62 Y CA -0.760 57.343 58.100 0.005 0.000 1.111 62 Y CB 0.995 39.459 38.460 0.006 0.000 1.194 62 Y HN 0.542 nan 8.280 nan 0.000 0.462 63 I N 6.432 126.684 120.570 -0.530 0.000 2.466 63 I HA 0.341 4.515 4.170 0.007 0.000 0.289 63 I C -1.142 174.689 176.117 -0.478 0.000 1.026 63 I CA -0.780 60.309 61.300 -0.351 0.000 1.078 63 I CB 2.038 39.932 38.000 -0.176 0.000 1.249 63 I HN 0.556 nan 8.210 nan 0.000 0.429 64 Q N 4.631 124.254 119.800 -0.296 0.000 2.333 64 Q HA 0.634 4.978 4.340 0.007 0.000 0.267 64 Q C -0.429 175.483 176.000 -0.148 0.000 1.012 64 Q CA -0.786 54.889 55.803 -0.213 0.000 0.824 64 Q CB 2.803 31.477 28.738 -0.106 0.000 1.290 64 Q HN 0.770 nan 8.270 nan 0.000 0.449 65 T N -2.502 111.960 114.554 -0.153 0.000 2.831 65 T HA 0.352 4.706 4.350 0.007 0.000 0.287 65 T C 0.657 175.213 174.700 -0.240 0.000 1.070 65 T CA -0.919 61.057 62.100 -0.206 0.000 1.010 65 T CB 1.476 70.249 68.868 -0.157 0.000 1.264 65 T HN 0.684 nan 8.240 nan 0.000 0.532 66 R N -0.445 119.833 120.500 -0.370 0.000 2.159 66 R HA -0.133 4.210 4.340 0.007 0.000 0.237 66 R C 1.075 177.209 176.300 -0.276 0.000 1.131 66 R CA 1.500 57.378 56.100 -0.371 0.000 0.982 66 R CB -0.392 29.614 30.300 -0.489 0.000 0.868 66 R HN 0.681 nan 8.270 nan 0.000 0.453 67 H N -1.165 117.869 119.070 -0.060 0.000 2.529 67 H HA 0.326 4.884 4.556 0.004 0.000 0.277 67 H C 0.897 176.202 175.328 -0.040 0.000 1.004 67 H CA 0.784 56.807 56.048 -0.042 0.000 1.167 67 H CB 0.791 30.533 29.762 -0.033 0.000 1.445 67 H HN 0.479 nan 8.280 nan 0.000 0.554 68 G N 0.141 108.957 108.800 0.027 0.000 2.298 68 G HA2 0.001 3.965 3.960 0.007 0.000 0.309 68 G HA3 0.001 3.965 3.960 0.007 0.000 0.309 68 G C -0.893 173.978 174.900 -0.048 0.000 1.279 68 G CA -0.419 44.683 45.100 0.003 0.000 1.042 68 G HN 0.362 nan 8.290 nan 0.000 0.480 69 V N -1.559 118.322 119.914 -0.054 0.000 2.881 69 V HA 0.964 5.088 4.120 0.007 0.000 0.316 69 V C 0.198 176.223 176.094 -0.116 0.000 1.070 69 V CA -0.711 61.499 62.300 -0.150 0.000 0.976 69 V CB 1.706 33.457 31.823 -0.120 0.000 1.038 69 V HN 1.754 nan 8.190 nan 0.000 0.446 70 I N 0.458 120.911 120.570 -0.196 0.000 2.882 70 I HA 0.479 4.653 4.170 0.007 0.000 0.298 70 I C -1.242 174.818 176.117 -0.095 0.000 1.462 70 I CA -0.343 60.902 61.300 -0.092 0.000 1.000 70 I CB 2.468 40.434 38.000 -0.055 0.000 1.340 70 I HN 0.900 nan 8.210 nan 0.000 0.462 71 E N 4.125 124.324 120.200 -0.001 0.000 2.171 71 E HA 0.396 4.750 4.350 0.007 0.000 0.271 71 E C -0.793 175.819 176.600 0.020 0.000 0.916 71 E CA -0.690 55.732 56.400 0.036 0.000 0.774 71 E CB 1.923 31.680 29.700 0.094 0.000 1.128 71 E HN 0.575 nan 8.360 nan 0.000 0.403 72 S N 2.621 118.331 115.700 0.016 0.000 2.601 72 S HA 0.322 4.796 4.470 0.007 0.000 0.271 72 S C -0.062 174.551 174.600 0.021 0.000 1.305 72 S CA -0.766 57.442 58.200 0.013 0.000 1.022 72 S CB 1.309 64.512 63.200 0.005 0.000 0.940 72 S HN 0.443 nan 8.310 nan 0.000 0.525 73 E N -0.007 120.204 120.200 0.017 0.000 2.266 73 E HA 0.646 4.999 4.350 0.007 0.000 0.268 73 E C -0.137 176.471 176.600 0.013 0.000 0.879 73 E CA -1.050 55.361 56.400 0.018 0.000 0.762 73 E CB 2.231 31.942 29.700 0.018 0.000 1.199 73 E HN 0.817 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925