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_M 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 0.000 174.725 174.700 0.042 0.000 0.000 5 T CA 0.000 62.120 62.100 0.034 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.511 120.242 118.700 0.050 0.000 2.327 6 N HA 0.215 4.959 4.740 0.007 0.000 0.231 6 N C -0.277 175.289 175.510 0.093 0.000 1.130 6 N CA -0.147 52.941 53.050 0.064 0.000 0.845 6 N CB 0.389 38.907 38.487 0.050 0.000 1.073 6 N HN 0.363 nan 8.380 nan 0.000 0.496 7 S N 0.207 115.975 115.700 0.112 0.000 2.600 7 S HA 0.044 4.518 4.470 0.007 0.000 0.265 7 S C 0.082 174.803 174.600 0.202 0.000 1.325 7 S CA -0.361 57.928 58.200 0.149 0.000 1.002 7 S CB 1.119 64.425 63.200 0.176 0.000 0.921 7 S HN 0.290 nan 8.310 nan 0.000 0.554 8 D N 0.175 120.699 120.400 0.207 0.000 2.363 8 D HA 0.425 5.069 4.640 0.007 0.000 0.240 8 D C -0.371 176.067 176.300 0.231 0.000 1.236 8 D CA 0.060 54.164 54.000 0.173 0.000 0.927 8 D CB 0.341 41.192 40.800 0.084 0.000 1.150 8 D HN 0.367 nan 8.370 nan 0.000 0.458 9 F N -1.222 118.727 119.950 -0.002 0.000 2.664 9 F HA 0.618 5.149 4.527 0.007 0.000 0.317 9 F C -1.109 174.620 175.800 -0.119 0.000 1.108 9 F CA -1.207 56.727 58.000 -0.109 0.000 0.957 9 F CB 0.891 39.843 39.000 -0.079 0.000 1.365 9 F HN 0.109 nan 8.300 nan 0.000 0.475 10 V N -0.326 119.588 119.914 0.000 0.000 2.789 10 V HA 0.865 4.989 4.120 0.007 0.000 0.311 10 V C -1.394 174.761 176.094 0.102 0.000 1.073 10 V CA -1.030 61.228 62.300 -0.071 0.000 0.921 10 V CB 1.217 32.956 31.823 -0.140 0.000 1.009 10 V HN 0.882 nan 8.190 nan 0.000 0.426 11 V N 5.142 125.095 119.914 0.064 0.000 2.398 11 V HA 0.596 4.720 4.120 0.007 0.000 0.286 11 V C -0.246 175.865 176.094 0.028 0.000 1.026 11 V CA -0.265 62.092 62.300 0.094 0.000 0.868 11 V CB 1.295 33.197 31.823 0.132 0.000 0.982 11 V HN 0.816 nan 8.190 nan 0.000 0.443 12 I N 4.723 125.314 120.570 0.036 0.000 2.439 12 I HA 0.451 4.625 4.170 0.007 0.000 0.285 12 I C -0.239 175.915 176.117 0.061 0.000 1.021 12 I CA -0.381 60.935 61.300 0.027 0.000 1.091 12 I CB 1.737 39.735 38.000 -0.004 0.000 1.242 12 I HN 0.509 nan 8.210 nan 0.000 0.439 13 K N 5.772 126.240 120.400 0.113 0.000 2.265 13 K HA 0.751 5.075 4.320 0.007 0.000 0.267 13 K C -0.367 176.285 176.600 0.087 0.000 0.994 13 K CA -0.517 55.836 56.287 0.110 0.000 0.860 13 K CB 1.386 33.978 32.500 0.154 0.000 1.099 13 K HN 0.715 nan 8.250 nan 0.000 0.448 14 A N 5.014 127.861 122.820 0.047 0.000 2.450 14 A HA 0.209 4.533 4.320 0.007 0.000 0.255 14 A C 0.490 178.093 177.584 0.031 0.000 1.096 14 A CA -0.237 51.819 52.037 0.032 0.000 0.778 14 A CB -0.003 19.004 19.000 0.013 0.000 1.031 14 A HN 0.931 nan 8.150 nan 0.000 0.494 15 L N 1.497 122.740 121.223 0.032 0.000 2.640 15 L HA 0.250 4.594 4.340 0.007 0.000 0.230 15 L C 0.768 177.645 176.870 0.012 0.000 1.123 15 L CA 0.204 55.058 54.840 0.023 0.000 0.900 15 L CB -0.433 41.647 42.059 0.034 0.000 1.146 15 L HN 0.958 nan 8.230 nan 0.000 0.484 16 E N -2.157 118.049 120.200 0.010 0.000 2.437 16 E HA 0.259 4.613 4.350 0.007 0.000 0.280 16 E C -1.539 175.062 176.600 0.002 0.000 1.044 16 E CA -0.957 55.446 56.400 0.005 0.000 0.826 16 E CB 1.069 30.772 29.700 0.005 0.000 1.358 16 E HN -0.234 nan 8.360 nan 0.000 0.459 17 D N -0.151 120.249 120.400 -0.001 0.000 2.372 17 D HA 0.340 4.984 4.640 0.007 0.000 0.243 17 D C 0.879 177.176 176.300 -0.006 0.000 1.121 17 D CA 1.750 55.748 54.000 -0.003 0.000 0.898 17 D CB 1.054 41.852 40.800 -0.003 0.000 1.202 17 D HN 0.841 nan 8.370 nan 0.000 0.428 18 G N 0.569 109.363 108.800 -0.010 0.000 2.147 18 G HA2 -0.237 3.727 3.960 0.007 0.000 0.244 18 G HA3 -0.237 3.727 3.960 0.007 0.000 0.244 18 G C 0.302 175.190 174.900 -0.020 0.000 1.005 18 G CA 0.057 45.148 45.100 -0.015 0.000 0.713 18 G HN 0.462 nan 8.290 nan 0.000 0.515 19 V N 0.992 120.894 119.914 -0.020 0.000 2.655 19 V HA 0.233 4.357 4.120 0.007 0.000 0.300 19 V C 0.604 176.670 176.094 -0.048 0.000 1.044 19 V CA -0.196 62.089 62.300 -0.026 0.000 1.095 19 V CB 1.225 33.039 31.823 -0.015 0.000 0.952 19 V HN 0.430 nan 8.190 nan 0.000 0.485 20 N N 3.010 121.670 118.700 -0.066 0.000 2.392 20 N HA 0.417 5.161 4.740 0.007 0.000 0.283 20 N C -1.081 174.352 175.510 -0.128 0.000 1.003 20 N CA -0.358 52.626 53.050 -0.111 0.000 0.892 20 N CB 2.248 40.654 38.487 -0.134 0.000 1.193 20 N HN 0.364 nan 8.380 nan 0.000 0.487 21 V N 4.439 124.268 119.914 -0.142 0.000 2.311 21 V HA 0.430 4.554 4.120 0.007 0.000 0.275 21 V C 0.297 176.264 176.094 -0.212 0.000 1.022 21 V CA -0.534 61.683 62.300 -0.139 0.000 0.830 21 V CB 0.561 32.332 31.823 -0.087 0.000 1.012 21 V HN 0.490 nan 8.190 nan 0.000 0.452 22 I N 3.971 124.375 120.570 -0.276 0.000 2.354 22 I HA 0.537 4.711 4.170 0.007 0.000 0.292 22 I C 0.960 176.879 176.117 -0.330 0.000 0.989 22 I CA -0.288 60.744 61.300 -0.446 0.000 1.188 22 I CB 1.697 39.239 38.000 -0.763 0.000 1.342 22 I HN 0.651 nan 8.210 nan 0.000 0.457 23 G N 6.907 115.489 108.800 -0.362 0.000 2.320 23 G HA2 0.537 4.501 3.960 0.007 0.000 0.300 23 G HA3 0.537 4.501 3.960 0.007 0.000 0.300 23 G C -0.684 174.097 174.900 -0.197 0.000 1.126 23 G CA -0.386 44.544 45.100 -0.282 0.000 0.896 23 G HN 0.265 nan 8.290 nan 0.000 0.436 24 L N 2.251 123.527 121.223 0.087 0.000 2.312 24 L HA 0.345 4.689 4.340 0.007 0.000 0.281 24 L C 1.346 178.425 176.870 0.348 0.000 1.070 24 L CA -0.452 54.531 54.840 0.237 0.000 0.805 24 L CB 1.317 43.504 42.059 0.213 0.000 1.174 24 L HN 0.648 nan 8.230 nan 0.000 0.434 25 T N 0.556 115.330 114.554 0.367 0.000 2.928 25 T HA 0.204 4.558 4.350 0.007 0.000 0.305 25 T C 0.417 175.224 174.700 0.178 0.000 1.035 25 T CA -0.651 61.630 62.100 0.302 0.000 1.145 25 T CB 0.333 69.335 68.868 0.223 0.000 0.963 25 T HN 0.551 nan 8.240 nan 0.000 0.545 26 R N 1.522 122.096 120.500 0.123 0.000 2.643 26 R HA 0.480 4.824 4.340 0.007 0.000 0.270 26 R C 0.946 177.267 176.300 0.036 0.000 1.061 26 R CA 1.171 57.307 56.100 0.060 0.000 1.107 26 R CB -0.421 29.884 30.300 0.008 0.000 0.999 26 R HN 1.211 nan 8.270 nan 0.000 0.460 27 G N 1.196 110.010 108.800 0.024 0.000 2.396 27 G HA2 -0.102 3.862 3.960 0.007 0.000 0.254 27 G HA3 -0.102 3.862 3.960 0.007 0.000 0.254 27 G C 0.334 175.246 174.900 0.019 0.000 1.248 27 G CA -0.031 45.076 45.100 0.012 0.000 1.033 27 G HN 0.771 nan 8.290 nan 0.000 0.502 28 A N -0.538 122.291 122.820 0.015 0.000 1.892 28 A HA 0.155 4.479 4.320 0.007 0.000 0.218 28 A C 1.216 178.814 177.584 0.023 0.000 1.188 28 A CA 2.869 54.915 52.037 0.015 0.000 0.631 28 A CB -0.571 18.436 19.000 0.011 0.000 0.822 28 A HN 0.977 nan 8.150 nan 0.000 0.447 29 D N -1.256 119.164 120.400 0.032 0.000 2.175 29 D HA 0.494 5.138 4.640 0.007 0.000 0.248 29 D C -0.923 175.414 176.300 0.061 0.000 1.047 29 D CA 0.229 54.253 54.000 0.040 0.000 0.883 29 D CB 1.059 41.885 40.800 0.043 0.000 1.180 29 D HN 0.001 nan 8.370 nan 0.000 0.438 30 T N 3.946 118.536 114.554 0.060 0.000 3.155 30 T HA 0.355 4.709 4.350 0.007 0.000 0.384 30 T C -0.008 174.743 174.700 0.086 0.000 1.351 30 T CA -0.762 61.391 62.100 0.089 0.000 1.198 30 T CB 0.248 69.161 68.868 0.076 0.000 1.106 30 T HN 0.377 nan 8.240 nan 0.000 0.564 31 R N 0.715 121.290 120.500 0.124 0.000 3.018 31 R HA 0.712 5.056 4.340 0.007 0.000 0.243 31 R C -1.230 175.253 176.300 0.305 0.000 1.315 31 R CA -0.905 55.251 56.100 0.093 0.000 1.039 31 R CB 0.826 31.154 30.300 0.046 0.000 1.315 31 R HN 0.067 nan 8.270 nan 0.000 0.492 32 F N 1.943 121.921 119.950 0.047 0.000 2.420 32 F HA 0.224 4.756 4.527 0.007 0.000 0.352 32 F C 1.217 177.054 175.800 0.061 0.000 1.108 32 F CA -0.994 57.012 58.000 0.010 0.000 1.162 32 F CB 0.857 39.841 39.000 -0.027 0.000 1.118 32 F HN 0.790 nan 8.300 nan 0.000 0.510 33 H N -0.374 118.845 119.070 0.248 0.000 2.639 33 H HA 0.226 4.786 4.556 0.006 0.000 0.267 33 H C -0.293 175.157 175.328 0.202 0.000 0.958 33 H CA 0.357 56.516 56.048 0.185 0.000 1.221 33 H CB 0.274 30.126 29.762 0.150 0.000 1.446 33 H HN 0.552 nan 8.280 nan 0.000 0.512 34 H N 0.223 119.079 119.070 -0.357 0.000 3.123 34 H HA 0.422 4.981 4.556 0.006 0.000 0.346 34 H C -1.573 173.595 175.328 -0.267 0.000 1.138 34 H CA -0.619 55.308 56.048 -0.203 0.000 1.273 34 H CB 1.724 31.411 29.762 -0.125 0.000 1.926 34 H HN 0.257 nan 8.280 nan 0.000 0.524 35 S N 3.560 118.809 115.700 -0.752 0.000 2.596 35 S HA 0.410 4.884 4.470 0.007 0.000 0.318 35 S C -0.639 173.513 174.600 -0.747 0.000 1.097 35 S CA -0.932 56.891 58.200 -0.628 0.000 1.080 35 S CB 1.557 64.506 63.200 -0.419 0.000 0.991 35 S HN 0.629 nan 8.310 nan 0.000 0.471 36 E N 2.747 122.664 120.200 -0.471 0.000 2.130 36 E HA 0.291 4.644 4.350 0.007 0.000 0.284 36 E C -0.494 176.025 176.600 -0.135 0.000 1.018 36 E CA -0.328 55.944 56.400 -0.213 0.000 0.817 36 E CB 0.883 30.605 29.700 0.038 0.000 1.078 36 E HN 0.677 nan 8.360 nan 0.000 0.396 37 K N 5.120 125.460 120.400 -0.100 0.000 2.297 37 K HA 0.269 4.593 4.320 0.007 0.000 0.286 37 K C -0.842 175.738 176.600 -0.033 0.000 1.053 37 K CA -0.317 55.931 56.287 -0.065 0.000 0.940 37 K CB 0.360 32.829 32.500 -0.051 0.000 1.019 37 K HN 0.569 nan 8.250 nan 0.000 0.475 38 L N 3.834 125.040 121.223 -0.028 0.000 2.341 38 L HA 0.368 4.712 4.340 0.007 0.000 0.278 38 L C -0.289 176.575 176.870 -0.010 0.000 1.005 38 L CA -1.121 53.711 54.840 -0.014 0.000 0.818 38 L CB 1.766 43.819 42.059 -0.010 0.000 1.259 38 L HN 0.650 nan 8.230 nan 0.000 0.418 39 D N 1.471 121.867 120.400 -0.005 0.000 2.388 39 D HA 0.162 4.806 4.640 0.007 0.000 0.254 39 D C -0.118 176.181 176.300 -0.001 0.000 1.111 39 D CA -0.544 53.453 54.000 -0.004 0.000 0.993 39 D CB 1.240 42.038 40.800 -0.004 0.000 1.118 39 D HN 0.281 nan 8.370 nan 0.000 0.502 40 K N -0.039 120.360 120.400 -0.001 0.000 2.472 40 K HA 0.167 4.491 4.320 0.007 0.000 0.280 40 K C 0.893 177.493 176.600 0.000 0.000 1.028 40 K CA 0.913 57.200 56.287 0.001 0.000 1.045 40 K CB -0.094 32.405 32.500 -0.001 0.000 0.902 40 K HN 0.602 nan 8.250 nan 0.000 0.478 41 G N 2.955 111.756 108.800 0.003 0.000 2.253 41 G HA2 -0.276 3.688 3.960 0.007 0.000 0.251 41 G HA3 -0.276 3.688 3.960 0.007 0.000 0.251 41 G C -0.223 174.680 174.900 0.005 0.000 0.998 41 G CA 0.215 45.315 45.100 0.001 0.000 0.621 41 G HN 0.695 nan 8.290 nan 0.000 0.524 42 E N 0.090 120.294 120.200 0.006 0.000 2.392 42 E HA 0.444 4.797 4.350 0.007 0.000 0.264 42 E C -0.092 176.517 176.600 0.015 0.000 1.024 42 E CA -0.065 56.339 56.400 0.007 0.000 0.903 42 E CB 1.725 31.427 29.700 0.004 0.000 0.963 42 E HN 0.156 nan 8.360 nan 0.000 0.432 43 V N 3.898 123.822 119.914 0.015 0.000 2.495 43 V HA 0.302 4.426 4.120 0.007 0.000 0.298 43 V C -0.679 175.424 176.094 0.014 0.000 1.031 43 V CA -0.810 61.505 62.300 0.024 0.000 0.871 43 V CB 1.519 33.361 31.823 0.031 0.000 0.988 43 V HN 0.422 nan 8.190 nan 0.000 0.432 44 L N 6.281 127.514 121.223 0.016 0.000 2.341 44 L HA 0.719 5.063 4.340 0.007 0.000 0.278 44 L C -0.841 176.036 176.870 0.012 0.000 1.005 44 L CA 0.026 54.870 54.840 0.005 0.000 0.818 44 L CB 1.556 43.615 42.059 0.000 0.000 1.259 44 L HN 0.565 nan 8.230 nan 0.000 0.418 45 I N 5.145 125.712 120.570 -0.005 0.000 2.382 45 I HA 0.753 4.927 4.170 0.007 0.000 0.286 45 I C -0.400 175.703 176.117 -0.024 0.000 1.002 45 I CA -0.213 61.090 61.300 0.004 0.000 1.135 45 I CB 1.781 39.739 38.000 -0.069 0.000 1.288 45 I HN 0.717 nan 8.210 nan 0.000 0.448 46 A N 5.910 128.740 122.820 0.016 0.000 2.381 46 A HA 0.652 4.976 4.320 0.007 0.000 0.299 46 A C -0.732 176.817 177.584 -0.058 0.000 1.049 46 A CA -0.621 51.393 52.037 -0.038 0.000 0.715 46 A CB 1.113 20.072 19.000 -0.068 0.000 1.222 46 A HN 0.657 nan 8.150 nan 0.000 0.428 47 Q N 0.625 120.402 119.800 -0.038 0.000 2.317 47 Q HA 0.463 4.807 4.340 0.007 0.000 0.229 47 Q C -1.049 174.858 176.000 -0.154 0.000 0.984 47 Q CA -0.168 55.623 55.803 -0.021 0.000 0.911 47 Q CB 0.873 29.648 28.738 0.061 0.000 1.217 47 Q HN 0.651 nan 8.270 nan 0.000 0.501 48 F N 0.747 120.755 119.950 0.097 0.000 2.429 48 F HA 0.227 4.757 4.527 0.005 0.000 0.348 48 F C 0.996 176.840 175.800 0.072 0.000 1.109 48 F CA 0.055 58.102 58.000 0.079 0.000 1.232 48 F CB 0.953 39.987 39.000 0.056 0.000 1.157 48 F HN 0.491 nan 8.300 nan 0.000 0.564 49 T N -2.057 112.654 114.554 0.262 0.000 2.696 49 T HA 0.262 4.616 4.350 0.007 0.000 0.291 49 T C 0.770 175.531 174.700 0.101 0.000 1.095 49 T CA -0.717 61.477 62.100 0.157 0.000 1.026 49 T CB 1.330 70.285 68.868 0.145 0.000 1.390 49 T HN 0.635 nan 8.240 nan 0.000 0.513 50 E N -0.164 120.058 120.200 0.037 0.000 2.114 50 E HA -0.283 4.071 4.350 0.007 0.000 0.199 50 E C 1.320 177.776 176.600 -0.240 0.000 1.008 50 E CA 1.949 58.280 56.400 -0.115 0.000 0.810 50 E CB -0.217 29.370 29.700 -0.189 0.000 0.739 50 E HN 0.760 nan 8.360 nan 0.000 0.456 51 H N -1.643 117.402 119.070 -0.043 0.000 2.595 51 H HA 0.213 4.772 4.556 0.006 0.000 0.265 51 H C -0.318 174.960 175.328 -0.084 0.000 0.953 51 H CA 0.812 56.771 56.048 -0.149 0.000 1.197 51 H CB 0.981 30.538 29.762 -0.340 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.159 114.512 114.554 0.195 0.000 2.847 52 T HA 0.218 4.572 4.350 0.007 0.000 0.291 52 T C 0.492 175.407 174.700 0.358 0.000 0.998 52 T CA -0.467 61.845 62.100 0.353 0.000 0.967 52 T CB 1.404 70.520 68.868 0.413 0.000 0.954 52 T HN 0.280 nan 8.240 nan 0.000 0.441 53 S N 0.977 116.857 115.700 0.299 0.000 2.603 53 S HA 0.664 5.138 4.470 0.007 0.000 0.232 53 S C 0.454 175.163 174.600 0.182 0.000 1.016 53 S CA -0.289 58.027 58.200 0.192 0.000 0.976 53 S CB 0.494 63.730 63.200 0.059 0.000 0.921 53 S HN 0.901 nan 8.310 nan 0.000 0.516 54 A N 0.797 123.834 122.820 0.360 0.000 2.589 54 A HA 0.765 5.089 4.320 0.007 0.000 0.296 54 A C -1.533 176.232 177.584 0.302 0.000 1.062 54 A CA -0.719 51.523 52.037 0.342 0.000 0.686 54 A CB 0.971 20.073 19.000 0.169 0.000 1.282 54 A HN 0.369 nan 8.150 nan 0.000 0.404 55 I N 1.244 121.965 120.570 0.252 0.000 2.499 55 I HA 0.431 4.605 4.170 0.007 0.000 0.288 55 I C -0.269 175.869 176.117 0.035 0.000 1.048 55 I CA -0.482 60.865 61.300 0.077 0.000 1.062 55 I CB 2.285 40.275 38.000 -0.015 0.000 1.238 55 I HN 0.701 nan 8.210 nan 0.000 0.426 56 K N 5.482 125.859 120.400 -0.038 0.000 2.182 56 K HA 0.708 5.032 4.320 0.007 0.000 0.262 56 K C -1.462 175.088 176.600 -0.082 0.000 0.957 56 K CA -0.520 55.743 56.287 -0.041 0.000 0.842 56 K CB 1.765 34.243 32.500 -0.037 0.000 1.099 56 K HN 0.384 nan 8.250 nan 0.000 0.438 57 V N 5.024 124.909 119.914 -0.049 0.000 2.384 57 V HA 0.464 4.588 4.120 0.007 0.000 0.287 57 V C -0.313 175.757 176.094 -0.040 0.000 1.020 57 V CA -0.807 61.460 62.300 -0.055 0.000 0.850 57 V CB 1.339 33.139 31.823 -0.038 0.000 0.987 57 V HN 0.754 nan 8.190 nan 0.000 0.436 58 R N 3.066 123.536 120.500 -0.050 0.000 2.387 58 R HA 0.745 5.089 4.340 0.007 0.000 0.314 58 R C 0.299 176.585 176.300 -0.022 0.000 0.958 58 R CA -0.007 56.076 56.100 -0.029 0.000 0.846 58 R CB 1.959 32.240 30.300 -0.031 0.000 1.147 58 R HN 1.108 nan 8.270 nan 0.000 0.447 59 G N 2.018 110.813 108.800 -0.008 0.000 2.541 59 G HA2 -0.194 3.770 3.960 0.007 0.000 0.686 59 G HA3 -0.194 3.770 3.960 0.007 0.000 0.686 59 G C -1.214 173.688 174.900 0.004 0.000 1.286 59 G CA -0.940 44.158 45.100 -0.003 0.000 0.894 59 G HN 0.511 nan 8.290 nan 0.000 0.575 60 K N 0.286 120.692 120.400 0.010 0.000 2.349 60 K HA 0.623 4.947 4.320 0.007 0.000 0.289 60 K C 0.241 176.859 176.600 0.031 0.000 1.064 60 K CA 0.382 56.682 56.287 0.021 0.000 0.947 60 K CB 0.264 32.776 32.500 0.021 0.000 1.007 60 K HN 1.652 nan 8.250 nan 0.000 0.478 61 A N 4.222 127.069 122.820 0.045 0.000 2.594 61 A HA 0.334 4.658 4.320 0.007 0.000 0.295 61 A C -2.211 175.441 177.584 0.113 0.000 1.071 61 A CA -0.766 51.312 52.037 0.067 0.000 0.685 61 A CB 0.855 19.875 19.000 0.032 0.000 1.285 61 A HN 0.740 nan 8.150 nan 0.000 0.405 62 Y N 1.389 121.688 120.300 -0.002 0.000 2.341 62 Y HA 0.776 5.329 4.550 0.005 0.000 0.337 62 Y C -0.900 175.001 175.900 0.002 0.000 1.014 62 Y CA -0.762 57.339 58.100 0.001 0.000 1.111 62 Y CB 1.052 39.513 38.460 0.003 0.000 1.194 62 Y HN 0.558 nan 8.280 nan 0.000 0.462 63 I N 6.303 126.562 120.570 -0.518 0.000 2.466 63 I HA 0.334 4.508 4.170 0.007 0.000 0.289 63 I C -1.109 174.736 176.117 -0.452 0.000 1.026 63 I CA -0.781 60.321 61.300 -0.331 0.000 1.078 63 I CB 2.113 40.008 38.000 -0.176 0.000 1.249 63 I HN 0.564 nan 8.210 nan 0.000 0.429 64 Q N 4.447 124.081 119.800 -0.276 0.000 2.312 64 Q HA 0.637 4.981 4.340 0.007 0.000 0.263 64 Q C -0.464 175.437 176.000 -0.165 0.000 0.995 64 Q CA -0.736 54.944 55.803 -0.206 0.000 0.853 64 Q CB 2.831 31.514 28.738 -0.093 0.000 1.300 64 Q HN 0.779 nan 8.270 nan 0.000 0.448 65 T N -2.308 112.144 114.554 -0.170 0.000 2.804 65 T HA 0.372 4.726 4.350 0.007 0.000 0.290 65 T C 0.630 175.177 174.700 -0.254 0.000 1.099 65 T CA -0.874 61.089 62.100 -0.229 0.000 1.011 65 T CB 1.442 70.209 68.868 -0.168 0.000 1.291 65 T HN 0.628 nan 8.240 nan 0.000 0.523 66 R N -0.584 119.692 120.500 -0.373 0.000 2.170 66 R HA -0.133 4.211 4.340 0.007 0.000 0.242 66 R C 1.514 177.660 176.300 -0.257 0.000 1.145 66 R CA 1.606 57.487 56.100 -0.364 0.000 0.984 66 R CB -0.377 29.625 30.300 -0.496 0.000 0.869 66 R HN 0.637 nan 8.270 nan 0.000 0.455 67 H N -1.440 117.592 119.070 -0.064 0.000 2.539 67 H HA 0.297 4.855 4.556 0.004 0.000 0.267 67 H C 0.974 176.275 175.328 -0.045 0.000 0.982 67 H CA 0.850 56.871 56.048 -0.045 0.000 1.146 67 H CB 0.685 30.426 29.762 -0.035 0.000 1.382 67 H HN 0.455 nan 8.280 nan 0.000 0.577 68 G N -0.075 108.736 108.800 0.020 0.000 2.298 68 G HA2 0.017 3.981 3.960 0.007 0.000 0.309 68 G HA3 0.017 3.981 3.960 0.007 0.000 0.309 68 G C -0.950 173.913 174.900 -0.061 0.000 1.279 68 G CA -0.417 44.679 45.100 -0.007 0.000 1.042 68 G HN 0.361 nan 8.290 nan 0.000 0.480 69 V N -1.504 118.366 119.914 -0.073 0.000 2.769 69 V HA 0.953 5.077 4.120 0.007 0.000 0.312 69 V C 0.200 176.207 176.094 -0.146 0.000 1.058 69 V CA -0.778 61.415 62.300 -0.179 0.000 0.952 69 V CB 1.663 33.394 31.823 -0.153 0.000 1.019 69 V HN 1.663 nan 8.190 nan 0.000 0.445 70 I N 0.792 121.224 120.570 -0.229 0.000 2.882 70 I HA 0.508 4.682 4.170 0.007 0.000 0.298 70 I C -1.148 174.890 176.117 -0.133 0.000 1.462 70 I CA -0.370 60.858 61.300 -0.121 0.000 1.000 70 I CB 2.571 40.528 38.000 -0.071 0.000 1.340 70 I HN 0.882 nan 8.210 nan 0.000 0.462 71 E N 3.894 124.076 120.200 -0.030 0.000 2.171 71 E HA 0.384 4.738 4.350 0.007 0.000 0.271 71 E C -0.709 175.896 176.600 0.009 0.000 0.916 71 E CA -0.641 55.768 56.400 0.016 0.000 0.774 71 E CB 1.846 31.595 29.700 0.081 0.000 1.128 71 E HN 0.588 nan 8.360 nan 0.000 0.403 72 S N 2.703 118.408 115.700 0.008 0.000 2.603 72 S HA 0.306 4.780 4.470 0.007 0.000 0.268 72 S C -0.037 174.573 174.600 0.018 0.000 1.317 72 S CA -0.747 57.458 58.200 0.008 0.000 1.012 72 S CB 1.229 64.429 63.200 0.001 0.000 0.926 72 S HN 0.440 nan 8.310 nan 0.000 0.539 73 E N -0.215 119.993 120.200 0.014 0.000 2.266 73 E HA 0.619 4.973 4.350 0.007 0.000 0.268 73 E C -0.082 176.525 176.600 0.011 0.000 0.879 73 E CA -1.021 55.388 56.400 0.015 0.000 0.762 73 E CB 2.171 31.880 29.700 0.016 0.000 1.199 73 E HN 0.793 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.807 108.800 0.011 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 45.105 45.100 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925