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 1utf_1_D 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 0.000 174.731 174.700 0.051 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.883 68.868 0.024 0.000 0.000 6 N N 1.331 120.064 118.700 0.056 0.000 2.376 6 N HA 0.339 5.079 4.740 0.000 0.000 0.249 6 N C -0.254 175.311 175.510 0.092 0.000 1.140 6 N CA -0.243 52.850 53.050 0.072 0.000 0.870 6 N CB 0.346 38.867 38.487 0.056 0.000 1.124 6 N HN 0.292 nan 8.380 nan 0.000 0.505 7 S N 0.070 115.835 115.700 0.108 0.000 2.589 7 S HA -0.003 4.467 4.470 0.000 0.000 0.265 7 S C 0.052 174.761 174.600 0.182 0.000 1.342 7 S CA -0.330 57.951 58.200 0.135 0.000 1.005 7 S CB 0.734 64.031 63.200 0.162 0.000 0.909 7 S HN 0.262 nan 8.310 nan 0.000 0.555 8 D N 0.713 121.215 120.400 0.169 0.000 2.390 8 D HA 0.264 4.904 4.640 0.000 0.000 0.236 8 D C -0.315 176.105 176.300 0.199 0.000 1.189 8 D CA 0.750 54.817 54.000 0.112 0.000 0.887 8 D CB 0.341 41.214 40.800 0.122 0.000 1.198 8 D HN 0.401 nan 8.370 nan 0.000 0.444 9 F N -1.108 118.860 119.950 0.031 0.000 2.650 9 F HA 0.614 5.141 4.527 0.000 0.000 0.320 9 F C -0.806 174.942 175.800 -0.085 0.000 1.091 9 F CA -1.153 56.805 58.000 -0.070 0.000 0.962 9 F CB 0.883 39.848 39.000 -0.059 0.000 1.363 9 F HN 0.104 nan 8.300 nan 0.000 0.482 10 V N -0.479 119.494 119.914 0.097 0.000 2.914 10 V HA 0.896 5.016 4.120 0.000 0.000 0.314 10 V C -1.392 174.797 176.094 0.158 0.000 1.084 10 V CA -1.092 61.220 62.300 0.020 0.000 0.963 10 V CB 1.418 33.189 31.823 -0.087 0.000 1.025 10 V HN 0.871 nan 8.190 nan 0.000 0.432 11 V N 4.110 124.084 119.914 0.100 0.000 2.448 11 V HA 0.614 4.734 4.120 0.000 0.000 0.295 11 V C -0.459 175.654 176.094 0.030 0.000 1.025 11 V CA -0.240 62.120 62.300 0.101 0.000 0.859 11 V CB 1.355 33.261 31.823 0.138 0.000 0.988 11 V HN 0.816 nan 8.190 nan 0.000 0.431 12 I N 4.494 125.083 120.570 0.032 0.000 2.447 12 I HA 0.494 4.664 4.170 0.000 0.000 0.287 12 I C -0.325 175.826 176.117 0.057 0.000 1.023 12 I CA -0.420 60.896 61.300 0.025 0.000 1.083 12 I CB 1.908 39.906 38.000 -0.003 0.000 1.245 12 I HN 0.479 nan 8.210 nan 0.000 0.434 13 K N 5.288 125.750 120.400 0.103 0.000 2.307 13 K HA 0.774 5.094 4.320 0.000 0.000 0.263 13 K C -0.460 176.188 176.600 0.081 0.000 0.973 13 K CA -0.562 55.785 56.287 0.100 0.000 0.846 13 K CB 1.461 34.051 32.500 0.150 0.000 1.100 13 K HN 0.740 nan 8.250 nan 0.000 0.438 14 A N 5.042 127.888 122.820 0.044 0.000 2.488 14 A HA 0.202 4.522 4.320 0.000 0.000 0.249 14 A C 0.540 178.143 177.584 0.031 0.000 1.083 14 A CA -0.199 51.857 52.037 0.031 0.000 0.768 14 A CB -0.026 18.982 19.000 0.013 0.000 1.017 14 A HN 0.926 nan 8.150 nan 0.000 0.496 15 L N 1.522 122.765 121.223 0.033 0.000 2.640 15 L HA 0.240 4.580 4.340 0.000 0.000 0.230 15 L C 0.824 177.702 176.870 0.013 0.000 1.123 15 L CA 0.251 55.105 54.840 0.024 0.000 0.900 15 L CB -0.474 41.606 42.059 0.035 0.000 1.146 15 L HN 0.961 nan 8.230 nan 0.000 0.484 16 E N -1.840 118.366 120.200 0.011 0.000 2.437 16 E HA 0.246 4.596 4.350 0.000 0.000 0.280 16 E C -1.533 175.069 176.600 0.003 0.000 1.044 16 E CA -0.932 55.471 56.400 0.006 0.000 0.826 16 E CB 1.179 30.883 29.700 0.006 0.000 1.358 16 E HN -0.223 nan 8.360 nan 0.000 0.459 17 D N -0.153 120.247 120.400 0.000 0.000 2.382 17 D HA 0.334 4.974 4.640 0.000 0.000 0.240 17 D C 0.931 177.228 176.300 -0.005 0.000 1.146 17 D CA 1.754 55.752 54.000 -0.002 0.000 0.897 17 D CB 1.049 41.847 40.800 -0.003 0.000 1.197 17 D HN 0.846 nan 8.370 nan 0.000 0.432 18 G N 0.464 109.259 108.800 -0.009 0.000 2.143 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 18 G C 0.361 175.250 174.900 -0.018 0.000 0.991 18 G CA 0.122 45.214 45.100 -0.014 0.000 0.689 18 G HN 0.476 nan 8.290 nan 0.000 0.522 19 V N 0.996 120.900 119.914 -0.017 0.000 2.763 19 V HA 0.218 4.338 4.120 0.000 0.000 0.306 19 V C 0.464 176.533 176.094 -0.043 0.000 1.059 19 V CA -0.025 62.261 62.300 -0.022 0.000 1.138 19 V CB 1.102 32.917 31.823 -0.012 0.000 0.940 19 V HN 0.423 nan 8.190 nan 0.000 0.489 20 N N 3.046 121.710 118.700 -0.059 0.000 2.407 20 N HA 0.398 5.139 4.740 0.000 0.000 0.277 20 N C -0.984 174.453 175.510 -0.121 0.000 0.995 20 N CA -0.343 52.645 53.050 -0.102 0.000 0.903 20 N CB 2.101 40.518 38.487 -0.117 0.000 1.218 20 N HN 0.371 nan 8.380 nan 0.000 0.487 21 V N 4.193 124.028 119.914 -0.132 0.000 2.333 21 V HA 0.439 4.559 4.120 0.000 0.000 0.274 21 V C 0.411 176.377 176.094 -0.214 0.000 1.028 21 V CA -0.562 61.657 62.300 -0.135 0.000 0.851 21 V CB 0.509 32.282 31.823 -0.084 0.000 1.000 21 V HN 0.468 nan 8.190 nan 0.000 0.456 22 I N 4.106 124.504 120.570 -0.286 0.000 2.339 22 I HA 0.519 4.689 4.170 0.000 0.000 0.290 22 I C 0.979 176.886 176.117 -0.349 0.000 0.994 22 I CA -0.266 60.748 61.300 -0.476 0.000 1.191 22 I CB 1.616 39.128 38.000 -0.813 0.000 1.343 22 I HN 0.661 nan 8.210 nan 0.000 0.458 23 G N 6.946 115.523 108.800 -0.372 0.000 2.333 23 G HA2 0.532 4.493 3.960 0.000 0.000 0.290 23 G HA3 0.532 4.493 3.960 0.000 0.000 0.290 23 G C -0.674 174.111 174.900 -0.192 0.000 1.150 23 G CA -0.371 44.569 45.100 -0.267 0.000 0.895 23 G HN 0.278 nan 8.290 nan 0.000 0.444 24 L N 2.186 123.476 121.223 0.112 0.000 2.312 24 L HA 0.355 4.695 4.340 0.000 0.000 0.281 24 L C 1.331 178.422 176.870 0.369 0.000 1.070 24 L CA -0.481 54.523 54.840 0.273 0.000 0.805 24 L CB 1.434 43.639 42.059 0.244 0.000 1.174 24 L HN 0.657 nan 8.230 nan 0.000 0.434 25 T N 0.512 115.295 114.554 0.380 0.000 2.902 25 T HA 0.158 4.508 4.350 0.000 0.000 0.301 25 T C 0.456 175.259 174.700 0.170 0.000 1.012 25 T CA -0.585 61.683 62.100 0.280 0.000 1.151 25 T CB 0.245 69.238 68.868 0.208 0.000 0.946 25 T HN 0.555 nan 8.240 nan 0.000 0.542 26 R N 1.741 122.310 120.500 0.115 0.000 2.679 26 R HA 0.474 4.814 4.340 0.000 0.000 0.268 26 R C 0.916 177.239 176.300 0.038 0.000 1.044 26 R CA 1.241 57.376 56.100 0.059 0.000 1.105 26 R CB -0.420 29.883 30.300 0.004 0.000 0.989 26 R HN 1.209 nan 8.270 nan 0.000 0.447 27 G N 0.988 109.804 108.800 0.028 0.000 2.331 27 G HA2 -0.036 3.924 3.960 0.000 0.000 0.479 27 G HA3 -0.036 3.924 3.960 0.000 0.000 0.479 27 G C 0.155 175.068 174.900 0.022 0.000 1.262 27 G CA -0.135 44.975 45.100 0.016 0.000 1.029 27 G HN 0.712 nan 8.290 nan 0.000 0.487 28 A N -0.733 122.097 122.820 0.017 0.000 1.978 28 A HA 0.232 4.552 4.320 0.000 0.000 0.220 28 A C 1.131 178.729 177.584 0.025 0.000 1.170 28 A CA 2.636 54.683 52.037 0.017 0.000 0.636 28 A CB -0.438 18.570 19.000 0.012 0.000 0.810 28 A HN 0.866 nan 8.150 nan 0.000 0.448 29 D N -0.783 119.638 120.400 0.033 0.000 2.210 29 D HA 0.466 5.106 4.640 0.000 0.000 0.249 29 D C -0.880 175.457 176.300 0.061 0.000 1.062 29 D CA 0.303 54.328 54.000 0.041 0.000 0.891 29 D CB 0.987 41.813 40.800 0.044 0.000 1.186 29 D HN -0.010 nan 8.370 nan 0.000 0.432 30 T N 4.243 118.832 114.554 0.059 0.000 2.977 30 T HA 0.432 4.782 4.350 0.000 0.000 0.346 30 T C -0.099 174.650 174.700 0.082 0.000 1.140 30 T CA -0.794 61.357 62.100 0.086 0.000 1.040 30 T CB 0.427 69.340 68.868 0.076 0.000 1.046 30 T HN 0.427 nan 8.240 nan 0.000 0.494 31 R N 1.122 121.701 120.500 0.133 0.000 2.885 31 R HA 0.686 5.027 4.340 0.000 0.000 0.260 31 R C -1.407 175.087 176.300 0.323 0.000 1.107 31 R CA -0.916 55.248 56.100 0.107 0.000 0.978 31 R CB 0.839 31.174 30.300 0.058 0.000 1.227 31 R HN 0.116 nan 8.270 nan 0.000 0.473 32 F N 1.829 121.812 119.950 0.055 0.000 2.412 32 F HA 0.248 4.775 4.527 0.000 0.000 0.348 32 F C 1.226 177.072 175.800 0.077 0.000 1.102 32 F CA -0.703 57.308 58.000 0.020 0.000 1.196 32 F CB 1.003 39.988 39.000 -0.025 0.000 1.144 32 F HN 0.821 nan 8.300 nan 0.000 0.541 33 H N -0.904 118.306 119.070 0.234 0.000 3.058 33 H HA 0.268 4.824 4.556 0.000 0.000 0.258 33 H C -0.436 174.998 175.328 0.177 0.000 1.015 33 H CA 0.095 56.243 56.048 0.168 0.000 1.210 33 H CB 0.403 30.247 29.762 0.136 0.000 1.481 33 H HN 0.563 nan 8.280 nan 0.000 0.492 34 H N -0.263 118.562 119.070 -0.409 0.000 3.112 34 H HA 0.476 5.032 4.556 0.000 0.000 0.347 34 H C -1.717 173.419 175.328 -0.321 0.000 1.188 34 H CA -0.696 55.201 56.048 -0.251 0.000 1.240 34 H CB 2.065 31.724 29.762 -0.172 0.000 1.920 34 H HN 0.165 nan 8.280 nan 0.000 0.535 35 S N 3.341 118.516 115.700 -0.875 0.000 2.640 35 S HA 0.290 4.760 4.470 0.000 0.000 0.320 35 S C -0.928 173.198 174.600 -0.790 0.000 1.097 35 S CA -0.694 57.101 58.200 -0.674 0.000 1.092 35 S CB 0.693 63.635 63.200 -0.429 0.000 0.988 35 S HN 0.635 nan 8.310 nan 0.000 0.470 36 E N 3.994 123.944 120.200 -0.417 0.000 2.130 36 E HA 0.272 4.622 4.350 0.000 0.000 0.284 36 E C -0.689 175.847 176.600 -0.107 0.000 1.018 36 E CA -0.250 56.074 56.400 -0.127 0.000 0.817 36 E CB 0.505 30.263 29.700 0.098 0.000 1.078 36 E HN 0.482 nan 8.360 nan 0.000 0.396 37 K N 4.302 124.652 120.400 -0.083 0.000 2.276 37 K HA 0.331 4.651 4.320 0.000 0.000 0.283 37 K C -0.484 176.100 176.600 -0.027 0.000 1.044 37 K CA -0.306 55.947 56.287 -0.057 0.000 0.944 37 K CB 0.797 33.267 32.500 -0.050 0.000 1.012 37 K HN 0.489 nan 8.250 nan 0.000 0.472 38 L N 2.948 124.156 121.223 -0.024 0.000 2.346 38 L HA 0.350 4.690 4.340 0.000 0.000 0.276 38 L C -0.219 176.646 176.870 -0.009 0.000 1.006 38 L CA -0.989 53.843 54.840 -0.012 0.000 0.817 38 L CB 1.684 43.738 42.059 -0.009 0.000 1.272 38 L HN 0.555 nan 8.230 nan 0.000 0.421 39 D N 1.816 122.213 120.400 -0.005 0.000 2.340 39 D HA 0.135 4.775 4.640 0.000 0.000 0.251 39 D C -0.110 176.190 176.300 -0.000 0.000 1.080 39 D CA -0.540 53.458 54.000 -0.003 0.000 0.971 39 D CB 1.541 42.339 40.800 -0.004 0.000 1.137 39 D HN 0.294 nan 8.370 nan 0.000 0.475 40 K N 0.070 120.470 120.400 0.000 0.000 2.473 40 K HA 0.082 4.402 4.320 0.000 0.000 0.277 40 K C 0.934 177.535 176.600 0.001 0.000 1.052 40 K CA 1.012 57.301 56.287 0.002 0.000 1.114 40 K CB -0.146 32.354 32.500 0.000 0.000 0.869 40 K HN 0.645 nan 8.250 nan 0.000 0.481 41 G N 2.966 111.769 108.800 0.004 0.000 2.241 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 41 G C -0.228 174.676 174.900 0.007 0.000 0.998 41 G CA 0.189 45.291 45.100 0.003 0.000 0.621 41 G HN 0.690 nan 8.290 nan 0.000 0.519 42 E N 0.067 120.271 120.200 0.007 0.000 2.383 42 E HA 0.453 4.803 4.350 0.000 0.000 0.264 42 E C -0.176 176.432 176.600 0.014 0.000 1.050 42 E CA -0.055 56.349 56.400 0.006 0.000 0.896 42 E CB 1.813 31.514 29.700 0.002 0.000 0.982 42 E HN 0.153 nan 8.360 nan 0.000 0.424 43 V N 3.701 123.622 119.914 0.011 0.000 2.540 43 V HA 0.299 4.420 4.120 0.000 0.000 0.302 43 V C -0.773 175.323 176.094 0.005 0.000 1.035 43 V CA -0.807 61.504 62.300 0.018 0.000 0.873 43 V CB 1.537 33.375 31.823 0.024 0.000 0.992 43 V HN 0.413 nan 8.190 nan 0.000 0.428 44 L N 6.536 127.762 121.223 0.006 0.000 2.333 44 L HA 0.705 5.045 4.340 0.000 0.000 0.280 44 L C -0.824 176.042 176.870 -0.006 0.000 1.004 44 L CA 0.031 54.866 54.840 -0.008 0.000 0.820 44 L CB 1.537 43.590 42.059 -0.010 0.000 1.247 44 L HN 0.573 nan 8.230 nan 0.000 0.416 45 I N 5.355 125.906 120.570 -0.031 0.000 2.382 45 I HA 0.719 4.889 4.170 0.000 0.000 0.285 45 I C -0.283 175.801 176.117 -0.055 0.000 1.007 45 I CA -0.256 61.021 61.300 -0.038 0.000 1.142 45 I CB 1.643 39.556 38.000 -0.144 0.000 1.289 45 I HN 0.729 nan 8.210 nan 0.000 0.453 46 A N 6.099 128.914 122.820 -0.009 0.000 2.356 46 A HA 0.685 5.005 4.320 0.000 0.000 0.310 46 A C -0.645 176.909 177.584 -0.051 0.000 1.075 46 A CA -0.607 51.400 52.037 -0.049 0.000 0.746 46 A CB 1.118 20.068 19.000 -0.084 0.000 1.221 46 A HN 0.671 nan 8.150 nan 0.000 0.443 47 Q N 0.579 120.360 119.800 -0.032 0.000 2.256 47 Q HA 0.490 4.831 4.340 0.000 0.000 0.232 47 Q C -1.112 174.795 176.000 -0.155 0.000 0.965 47 Q CA -0.301 55.499 55.803 -0.005 0.000 0.908 47 Q CB 0.968 29.755 28.738 0.081 0.000 1.209 47 Q HN 0.658 nan 8.270 nan 0.000 0.489 48 F N 0.808 120.810 119.950 0.086 0.000 2.418 48 F HA 0.235 4.762 4.527 0.000 0.000 0.341 48 F C 0.979 176.815 175.800 0.059 0.000 1.120 48 F CA 0.128 58.168 58.000 0.067 0.000 1.232 48 F CB 0.909 39.935 39.000 0.043 0.000 1.175 48 F HN 0.498 nan 8.300 nan 0.000 0.569 49 T N -2.111 112.581 114.554 0.230 0.000 2.754 49 T HA 0.245 4.595 4.350 0.000 0.000 0.296 49 T C 0.696 175.433 174.700 0.061 0.000 1.205 49 T CA -0.727 61.449 62.100 0.126 0.000 1.009 49 T CB 1.376 70.315 68.868 0.118 0.000 1.368 49 T HN 0.654 nan 8.240 nan 0.000 0.509 50 E N -0.099 120.092 120.200 -0.016 0.000 2.130 50 E HA -0.280 4.070 4.350 0.000 0.000 0.196 50 E C 1.358 177.765 176.600 -0.321 0.000 0.998 50 E CA 1.912 58.203 56.400 -0.181 0.000 0.806 50 E CB -0.247 29.288 29.700 -0.276 0.000 0.738 50 E HN 0.771 nan 8.360 nan 0.000 0.459 51 H N -1.221 117.820 119.070 -0.049 0.000 2.525 51 H HA 0.166 4.722 4.556 0.000 0.000 0.275 51 H C -0.080 175.184 175.328 -0.105 0.000 0.984 51 H CA 1.094 57.046 56.048 -0.160 0.000 1.264 51 H CB 0.732 30.287 29.762 -0.346 0.000 1.432 51 H HN -0.079 nan 8.280 nan 0.000 0.549 52 T N -0.053 114.593 114.554 0.154 0.000 2.809 52 T HA 0.212 4.562 4.350 0.000 0.000 0.296 52 T C 0.567 175.471 174.700 0.340 0.000 1.015 52 T CA -0.385 61.900 62.100 0.309 0.000 0.954 52 T CB 1.305 70.384 68.868 0.351 0.000 0.950 52 T HN 0.306 nan 8.240 nan 0.000 0.450 53 S N 1.092 116.974 115.700 0.304 0.000 2.559 53 S HA 0.645 5.115 4.470 0.000 0.000 0.226 53 S C 0.493 175.261 174.600 0.281 0.000 1.000 53 S CA -0.314 58.038 58.200 0.253 0.000 0.948 53 S CB 0.456 63.711 63.200 0.091 0.000 0.870 53 S HN 0.854 nan 8.310 nan 0.000 0.497 54 A N 0.801 123.849 122.820 0.380 0.000 2.574 54 A HA 0.792 5.112 4.320 0.000 0.000 0.297 54 A C -1.450 176.303 177.584 0.282 0.000 1.062 54 A CA -0.761 51.495 52.037 0.365 0.000 0.686 54 A CB 1.068 20.188 19.000 0.200 0.000 1.285 54 A HN 0.386 nan 8.150 nan 0.000 0.403 55 I N 1.164 121.868 120.570 0.224 0.000 2.499 55 I HA 0.439 4.609 4.170 0.000 0.000 0.288 55 I C -0.279 175.858 176.117 0.033 0.000 1.048 55 I CA -0.449 60.882 61.300 0.051 0.000 1.062 55 I CB 2.272 40.232 38.000 -0.068 0.000 1.238 55 I HN 0.700 nan 8.210 nan 0.000 0.426 56 K N 5.577 125.960 120.400 -0.029 0.000 2.221 56 K HA 0.736 5.056 4.320 0.000 0.000 0.258 56 K C -1.533 175.026 176.600 -0.068 0.000 0.944 56 K CA -0.548 55.724 56.287 -0.025 0.000 0.823 56 K CB 1.941 34.438 32.500 -0.006 0.000 1.113 56 K HN 0.397 nan 8.250 nan 0.000 0.431 57 V N 4.756 124.648 119.914 -0.037 0.000 2.417 57 V HA 0.483 4.604 4.120 0.000 0.000 0.291 57 V C -0.344 175.734 176.094 -0.026 0.000 1.024 57 V CA -0.812 61.462 62.300 -0.043 0.000 0.861 57 V CB 1.390 33.195 31.823 -0.030 0.000 0.985 57 V HN 0.762 nan 8.190 nan 0.000 0.436 58 R N 2.847 123.325 120.500 -0.036 0.000 2.534 58 R HA 0.738 5.078 4.340 0.000 0.000 0.301 58 R C 0.274 176.565 176.300 -0.014 0.000 0.961 58 R CA 0.037 56.127 56.100 -0.017 0.000 0.871 58 R CB 2.018 32.307 30.300 -0.018 0.000 1.170 58 R HN 1.134 nan 8.270 nan 0.000 0.446 59 G N 2.048 110.847 108.800 -0.002 0.000 2.661 59 G HA2 -0.214 3.746 3.960 0.000 0.000 0.685 59 G HA3 -0.214 3.746 3.960 0.000 0.000 0.685 59 G C -1.157 173.748 174.900 0.008 0.000 1.298 59 G CA -0.892 44.209 45.100 0.002 0.000 0.855 59 G HN 0.520 nan 8.290 nan 0.000 0.560 60 K N 0.269 120.677 120.400 0.013 0.000 2.349 60 K HA 0.624 4.945 4.320 0.000 0.000 0.289 60 K C 0.271 176.891 176.600 0.033 0.000 1.064 60 K CA 0.375 56.676 56.287 0.024 0.000 0.947 60 K CB 0.234 32.748 32.500 0.023 0.000 1.007 60 K HN 1.609 nan 8.250 nan 0.000 0.478 61 A N 4.144 126.992 122.820 0.047 0.000 2.594 61 A HA 0.316 4.636 4.320 0.000 0.000 0.295 61 A C -2.173 175.482 177.584 0.118 0.000 1.071 61 A CA -0.751 51.327 52.037 0.069 0.000 0.685 61 A CB 0.806 19.827 19.000 0.035 0.000 1.285 61 A HN 0.730 nan 8.150 nan 0.000 0.405 62 Y N 1.448 121.750 120.300 0.003 0.000 2.330 62 Y HA 0.734 5.284 4.550 0.000 0.000 0.336 62 Y C -0.756 175.150 175.900 0.009 0.000 1.036 62 Y CA -0.606 57.498 58.100 0.007 0.000 1.125 62 Y CB 0.861 39.325 38.460 0.007 0.000 1.194 62 Y HN 0.535 nan 8.280 nan 0.000 0.469 63 I N 6.250 126.548 120.570 -0.453 0.000 2.465 63 I HA 0.336 4.507 4.170 0.000 0.000 0.291 63 I C -1.036 174.797 176.117 -0.473 0.000 1.014 63 I CA -0.711 60.391 61.300 -0.330 0.000 1.093 63 I CB 1.963 39.862 38.000 -0.167 0.000 1.267 63 I HN 0.552 nan 8.210 nan 0.000 0.431 64 Q N 4.620 124.250 119.800 -0.282 0.000 2.333 64 Q HA 0.609 4.949 4.340 0.000 0.000 0.267 64 Q C -0.450 175.466 176.000 -0.140 0.000 1.012 64 Q CA -0.775 54.906 55.803 -0.203 0.000 0.824 64 Q CB 2.612 31.296 28.738 -0.091 0.000 1.290 64 Q HN 0.761 nan 8.270 nan 0.000 0.449 65 T N -2.395 112.068 114.554 -0.152 0.000 2.831 65 T HA 0.360 4.710 4.350 0.000 0.000 0.287 65 T C 0.687 175.242 174.700 -0.242 0.000 1.070 65 T CA -0.909 61.066 62.100 -0.208 0.000 1.010 65 T CB 1.482 70.247 68.868 -0.172 0.000 1.264 65 T HN 0.672 nan 8.240 nan 0.000 0.532 66 R N -0.483 119.793 120.500 -0.374 0.000 2.170 66 R HA -0.146 4.195 4.340 0.000 0.000 0.242 66 R C 1.180 177.345 176.300 -0.225 0.000 1.145 66 R CA 1.587 57.471 56.100 -0.361 0.000 0.984 66 R CB -0.400 29.600 30.300 -0.500 0.000 0.869 66 R HN 0.679 nan 8.270 nan 0.000 0.455 67 H N -1.354 117.680 119.070 -0.059 0.000 2.539 67 H HA 0.341 4.897 4.556 0.000 0.000 0.269 67 H C 0.879 176.183 175.328 -0.040 0.000 0.980 67 H CA 0.768 56.791 56.048 -0.042 0.000 1.152 67 H CB 0.831 30.572 29.762 -0.035 0.000 1.407 67 H HN 0.477 nan 8.280 nan 0.000 0.564 68 G N -0.097 108.723 108.800 0.033 0.000 2.302 68 G HA2 0.094 4.054 3.960 0.000 0.000 0.276 68 G HA3 0.094 4.054 3.960 0.000 0.000 0.276 68 G C -1.045 173.825 174.900 -0.049 0.000 1.316 68 G CA -0.395 44.709 45.100 0.006 0.000 0.988 68 G HN 0.373 nan 8.290 nan 0.000 0.479 69 V N -1.526 118.353 119.914 -0.058 0.000 2.919 69 V HA 0.973 5.093 4.120 0.000 0.000 0.316 69 V C 0.090 176.113 176.094 -0.119 0.000 1.077 69 V CA -0.677 61.529 62.300 -0.157 0.000 0.977 69 V CB 1.699 33.426 31.823 -0.159 0.000 1.039 69 V HN 1.764 nan 8.190 nan 0.000 0.441 70 I N 0.242 120.695 120.570 -0.196 0.000 2.947 70 I HA 0.524 4.694 4.170 0.000 0.000 0.301 70 I C -1.309 174.751 176.117 -0.095 0.000 1.453 70 I CA -0.386 60.860 61.300 -0.090 0.000 0.984 70 I CB 2.523 40.490 38.000 -0.055 0.000 1.333 70 I HN 0.899 nan 8.210 nan 0.000 0.475 71 E N 2.889 123.087 120.200 -0.004 0.000 2.199 71 E HA 0.424 4.774 4.350 0.000 0.000 0.269 71 E C -0.996 175.616 176.600 0.021 0.000 0.899 71 E CA -0.696 55.725 56.400 0.036 0.000 0.772 71 E CB 2.061 31.815 29.700 0.091 0.000 1.155 71 E HN 0.573 nan 8.360 nan 0.000 0.408 72 S N 2.348 118.059 115.700 0.019 0.000 2.610 72 S HA 0.407 4.877 4.470 0.000 0.000 0.273 72 S C -0.069 174.545 174.600 0.024 0.000 1.274 72 S CA -0.784 57.425 58.200 0.016 0.000 1.023 72 S CB 1.474 64.680 63.200 0.008 0.000 0.962 72 S HN 0.441 nan 8.310 nan 0.000 0.523 73 E N -0.397 119.815 120.200 0.019 0.000 2.336 73 E HA 0.749 5.099 4.350 0.000 0.000 0.267 73 E C -0.099 176.510 176.600 0.015 0.000 0.906 73 E CA -1.089 55.323 56.400 0.019 0.000 0.781 73 E CB 2.260 31.971 29.700 0.019 0.000 1.261 73 E HN 0.857 nan 8.360 nan 0.000 0.436 74 G N 0.000 108.808 108.800 0.014 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925