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 1gtn_1_V 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 0.000 174.733 174.700 0.055 0.000 0.000 5 T CA 0.000 62.127 62.100 0.045 0.000 0.000 5 T CB 0.000 68.886 68.868 0.030 0.000 0.000 6 N N 1.562 120.299 118.700 0.060 0.000 2.538 6 N HA 0.447 5.187 4.740 -0.000 0.000 0.291 6 N C -0.393 175.174 175.510 0.094 0.000 1.323 6 N CA -0.171 52.924 53.050 0.074 0.000 0.934 6 N CB 0.707 39.228 38.487 0.057 0.000 1.255 6 N HN 0.391 nan 8.380 nan 0.000 0.509 7 S N -0.149 115.621 115.700 0.117 0.000 2.600 7 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 7 S C 0.162 174.875 174.600 0.189 0.000 1.325 7 S CA -0.432 57.857 58.200 0.148 0.000 1.002 7 S CB 0.740 64.050 63.200 0.183 0.000 0.921 7 S HN 0.305 nan 8.310 nan 0.000 0.554 8 D N 0.675 121.182 120.400 0.178 0.000 2.346 8 D HA 0.291 4.931 4.640 -0.000 0.000 0.236 8 D C -0.378 176.035 176.300 0.189 0.000 1.259 8 D CA 0.783 54.852 54.000 0.116 0.000 0.898 8 D CB 0.268 41.130 40.800 0.105 0.000 1.178 8 D HN 0.393 nan 8.370 nan 0.000 0.457 9 F N -1.792 118.166 119.950 0.013 0.000 2.654 9 F HA 0.489 5.016 4.527 -0.000 0.000 0.308 9 F C -0.953 174.778 175.800 -0.115 0.000 1.108 9 F CA -1.287 56.648 58.000 -0.109 0.000 0.957 9 F CB 0.663 39.617 39.000 -0.077 0.000 1.309 9 F HN 0.092 nan 8.300 nan 0.000 0.446 10 V N 0.261 120.200 119.914 0.043 0.000 2.769 10 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 10 V C -1.034 175.152 176.094 0.153 0.000 1.058 10 V CA -1.037 61.265 62.300 0.002 0.000 0.952 10 V CB 1.375 33.145 31.823 -0.088 0.000 1.019 10 V HN 0.852 nan 8.190 nan 0.000 0.445 11 V N 4.739 124.718 119.914 0.107 0.000 2.435 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.290 11 V C -0.229 175.880 176.094 0.025 0.000 1.030 11 V CA -0.259 62.102 62.300 0.102 0.000 0.881 11 V CB 1.298 33.202 31.823 0.135 0.000 0.983 11 V HN 0.830 nan 8.190 nan 0.000 0.445 12 I N 4.420 125.008 120.570 0.030 0.000 2.534 12 I HA 0.510 4.680 4.170 -0.000 0.000 0.288 12 I C -0.556 175.593 176.117 0.054 0.000 1.077 12 I CA -0.552 60.760 61.300 0.021 0.000 1.051 12 I CB 2.117 40.115 38.000 -0.004 0.000 1.234 12 I HN 0.547 nan 8.210 nan 0.000 0.425 13 K N 5.458 125.917 120.400 0.098 0.000 2.450 13 K HA 0.790 5.110 4.320 -0.000 0.000 0.257 13 K C -0.651 176.000 176.600 0.085 0.000 0.953 13 K CA -0.511 55.836 56.287 0.100 0.000 0.844 13 K CB 1.725 34.314 32.500 0.149 0.000 1.103 13 K HN 0.727 nan 8.250 nan 0.000 0.429 14 A N 5.249 128.096 122.820 0.046 0.000 2.524 14 A HA 0.174 4.494 4.320 -0.000 0.000 0.250 14 A C 0.519 178.123 177.584 0.033 0.000 1.078 14 A CA -0.164 51.892 52.037 0.032 0.000 0.761 14 A CB -0.180 18.829 19.000 0.014 0.000 1.012 14 A HN 0.929 nan 8.150 nan 0.000 0.500 15 L N 1.666 122.910 121.223 0.036 0.000 2.628 15 L HA 0.227 4.567 4.340 -0.000 0.000 0.229 15 L C 0.700 177.579 176.870 0.014 0.000 1.137 15 L CA 0.318 55.174 54.840 0.026 0.000 0.909 15 L CB -0.655 41.426 42.059 0.037 0.000 1.137 15 L HN 0.985 nan 8.230 nan 0.000 0.470 16 E N -2.484 117.723 120.200 0.012 0.000 2.409 16 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 16 E C -1.624 174.978 176.600 0.003 0.000 1.079 16 E CA -0.950 55.453 56.400 0.006 0.000 0.840 16 E CB 0.917 30.621 29.700 0.007 0.000 1.309 16 E HN -0.227 nan 8.360 nan 0.000 0.447 17 D N -0.103 120.297 120.400 0.000 0.000 2.344 17 D HA 0.376 5.016 4.640 -0.000 0.000 0.244 17 D C 0.976 177.273 176.300 -0.005 0.000 1.134 17 D CA 1.382 55.380 54.000 -0.003 0.000 0.930 17 D CB 1.076 41.874 40.800 -0.003 0.000 1.175 17 D HN 0.893 nan 8.370 nan 0.000 0.437 18 G N -0.096 108.699 108.800 -0.009 0.000 2.153 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 18 G C 0.306 175.195 174.900 -0.019 0.000 0.994 18 G CA 0.157 45.249 45.100 -0.014 0.000 0.698 18 G HN 0.447 nan 8.290 nan 0.000 0.521 19 V N 1.094 120.998 119.914 -0.018 0.000 2.585 19 V HA 0.124 4.244 4.120 -0.000 0.000 0.296 19 V C 0.873 176.942 176.094 -0.043 0.000 1.035 19 V CA 0.065 62.351 62.300 -0.023 0.000 1.084 19 V CB 0.861 32.676 31.823 -0.013 0.000 0.953 19 V HN 0.449 nan 8.190 nan 0.000 0.483 20 N N 3.647 122.312 118.700 -0.059 0.000 2.426 20 N HA 0.378 5.118 4.740 -0.000 0.000 0.275 20 N C -0.958 174.486 175.510 -0.110 0.000 1.019 20 N CA -0.514 52.476 53.050 -0.100 0.000 0.941 20 N CB 2.125 40.538 38.487 -0.124 0.000 1.123 20 N HN 0.373 nan 8.380 nan 0.000 0.486 21 V N 4.628 124.469 119.914 -0.122 0.000 2.350 21 V HA 0.364 4.484 4.120 -0.000 0.000 0.276 21 V C 0.229 176.202 176.094 -0.202 0.000 1.028 21 V CA -0.481 61.744 62.300 -0.126 0.000 0.860 21 V CB 0.743 32.517 31.823 -0.081 0.000 0.990 21 V HN 0.515 nan 8.190 nan 0.000 0.453 22 I N 3.970 124.381 120.570 -0.266 0.000 2.392 22 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 22 I C 0.876 176.826 176.117 -0.278 0.000 0.985 22 I CA -0.130 60.918 61.300 -0.420 0.000 1.221 22 I CB 1.645 39.171 38.000 -0.789 0.000 1.366 22 I HN 0.654 nan 8.210 nan 0.000 0.467 23 G N 6.400 115.050 108.800 -0.250 0.000 2.370 23 G HA2 0.621 4.581 3.960 -0.000 0.000 0.317 23 G HA3 0.621 4.581 3.960 -0.000 0.000 0.317 23 G C -0.946 174.019 174.900 0.109 0.000 1.162 23 G CA -0.352 44.720 45.100 -0.047 0.000 0.922 23 G HN 0.218 nan 8.290 nan 0.000 0.454 24 L N 1.833 123.185 121.223 0.215 0.000 2.343 24 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 24 L C 1.302 178.374 176.870 0.336 0.000 1.056 24 L CA -0.540 54.482 54.840 0.304 0.000 0.804 24 L CB 1.641 43.852 42.059 0.253 0.000 1.203 24 L HN 0.662 nan 8.230 nan 0.000 0.440 25 T N 0.043 114.777 114.554 0.300 0.000 2.930 25 T HA 0.280 4.630 4.350 -0.000 0.000 0.306 25 T C 0.340 175.102 174.700 0.103 0.000 1.045 25 T CA -0.660 61.541 62.100 0.168 0.000 1.134 25 T CB 0.477 69.427 68.868 0.135 0.000 0.961 25 T HN 0.534 nan 8.240 nan 0.000 0.545 26 R N 1.119 121.643 120.500 0.040 0.000 2.539 26 R HA 0.516 4.856 4.340 -0.000 0.000 0.275 26 R C 0.848 177.147 176.300 -0.002 0.000 1.077 26 R CA 0.966 57.074 56.100 0.014 0.000 1.097 26 R CB -0.243 30.041 30.300 -0.028 0.000 1.018 26 R HN 1.182 nan 8.270 nan 0.000 0.483 27 G N 1.187 109.987 108.800 -0.000 0.000 2.342 27 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 27 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 27 G C 0.257 175.161 174.900 0.006 0.000 1.243 27 G CA -0.068 45.028 45.100 -0.005 0.000 1.083 27 G HN 0.732 nan 8.290 nan 0.000 0.500 28 A N -0.664 122.159 122.820 0.004 0.000 1.908 28 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 28 A C 1.215 178.808 177.584 0.015 0.000 1.181 28 A CA 2.671 54.713 52.037 0.007 0.000 0.627 28 A CB -0.543 18.460 19.000 0.005 0.000 0.818 28 A HN 0.805 nan 8.150 nan 0.000 0.445 29 D N -0.832 119.581 120.400 0.022 0.000 2.304 29 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 29 D C -0.761 175.568 176.300 0.048 0.000 1.089 29 D CA 0.446 54.465 54.000 0.030 0.000 0.910 29 D CB 0.964 41.784 40.800 0.034 0.000 1.199 29 D HN 0.028 nan 8.370 nan 0.000 0.426 30 T N 3.434 118.019 114.554 0.051 0.000 3.327 30 T HA 0.280 4.630 4.350 -0.000 0.000 0.373 30 T C 0.202 174.954 174.700 0.087 0.000 1.589 30 T CA -0.715 61.434 62.100 0.082 0.000 1.497 30 T CB 0.241 69.152 68.868 0.070 0.000 1.032 30 T HN 0.355 nan 8.240 nan 0.000 0.640 31 R N 0.258 120.829 120.500 0.119 0.000 2.944 31 R HA 0.744 5.084 4.340 -0.000 0.000 0.233 31 R C -1.060 175.440 176.300 0.333 0.000 1.346 31 R CA -0.846 55.317 56.100 0.105 0.000 1.082 31 R CB 0.786 31.120 30.300 0.057 0.000 1.434 31 R HN 0.022 nan 8.270 nan 0.000 0.510 32 F N 1.403 121.402 119.950 0.081 0.000 2.404 32 F HA 0.237 4.764 4.527 -0.000 0.000 0.345 32 F C 1.129 177.002 175.800 0.122 0.000 1.110 32 F CA -1.018 57.026 58.000 0.073 0.000 1.130 32 F CB 1.158 40.166 39.000 0.014 0.000 1.129 32 F HN 0.853 nan 8.300 nan 0.000 0.500 33 H N -0.430 118.782 119.070 0.237 0.000 3.058 33 H HA 0.272 4.828 4.556 -0.000 0.000 0.258 33 H C -0.570 174.872 175.328 0.191 0.000 1.015 33 H CA 0.133 56.289 56.048 0.180 0.000 1.210 33 H CB 0.461 30.317 29.762 0.156 0.000 1.481 33 H HN 0.566 nan 8.280 nan 0.000 0.492 34 H N -0.444 118.316 119.070 -0.517 0.000 3.121 34 H HA 0.489 5.045 4.556 -0.000 0.000 0.337 34 H C -1.816 173.315 175.328 -0.329 0.000 1.198 34 H CA -0.630 55.179 56.048 -0.397 0.000 1.274 34 H CB 1.964 31.436 29.762 -0.484 0.000 1.954 34 H HN 0.165 nan 8.280 nan 0.000 0.531 35 S N 2.910 118.002 115.700 -1.015 0.000 2.605 35 S HA 0.331 4.801 4.470 -0.000 0.000 0.308 35 S C -1.162 172.960 174.600 -0.795 0.000 1.113 35 S CA -0.624 57.149 58.200 -0.711 0.000 1.049 35 S CB 0.961 63.905 63.200 -0.426 0.000 1.001 35 S HN 0.608 nan 8.310 nan 0.000 0.480 36 E N 3.331 123.288 120.200 -0.406 0.000 2.113 36 E HA 0.423 4.773 4.350 -0.000 0.000 0.273 36 E C -1.213 175.324 176.600 -0.105 0.000 0.924 36 E CA -0.567 55.748 56.400 -0.140 0.000 0.764 36 E CB 0.556 30.277 29.700 0.035 0.000 1.104 36 E HN 0.256 nan 8.360 nan 0.000 0.406 37 K N 3.626 123.978 120.400 -0.080 0.000 2.297 37 K HA 0.394 4.714 4.320 -0.000 0.000 0.286 37 K C -0.679 175.903 176.600 -0.030 0.000 1.053 37 K CA -0.061 56.192 56.287 -0.056 0.000 0.940 37 K CB 0.656 33.127 32.500 -0.050 0.000 1.019 37 K HN 0.473 nan 8.250 nan 0.000 0.475 38 L N 2.457 123.665 121.223 -0.026 0.000 2.334 38 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 38 L C -0.186 176.678 176.870 -0.010 0.000 1.014 38 L CA -1.145 53.687 54.840 -0.014 0.000 0.815 38 L CB 1.552 43.605 42.059 -0.010 0.000 1.268 38 L HN 0.501 nan 8.230 nan 0.000 0.428 39 D N 1.255 121.651 120.400 -0.006 0.000 2.348 39 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 39 D C -0.092 176.207 176.300 -0.001 0.000 1.110 39 D CA -0.557 53.441 54.000 -0.004 0.000 0.967 39 D CB 1.259 42.056 40.800 -0.005 0.000 1.139 39 D HN 0.337 nan 8.370 nan 0.000 0.466 40 K N 0.115 120.515 120.400 -0.000 0.000 2.491 40 K HA 0.114 4.434 4.320 -0.000 0.000 0.279 40 K C 0.908 177.509 176.600 0.001 0.000 1.026 40 K CA 0.917 57.206 56.287 0.002 0.000 1.070 40 K CB -0.174 32.326 32.500 0.000 0.000 0.887 40 K HN 0.615 nan 8.250 nan 0.000 0.481 41 G N 3.022 111.825 108.800 0.005 0.000 2.279 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.223 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.223 41 G C -0.231 174.673 174.900 0.006 0.000 1.015 41 G CA 0.023 45.125 45.100 0.003 0.000 0.621 41 G HN 0.680 nan 8.290 nan 0.000 0.506 42 E N 0.436 120.639 120.200 0.006 0.000 2.384 42 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 42 E C -0.225 176.382 176.600 0.012 0.000 1.012 42 E CA -0.082 56.320 56.400 0.005 0.000 0.901 42 E CB 1.746 31.447 29.700 0.000 0.000 0.967 42 E HN 0.134 nan 8.360 nan 0.000 0.435 43 V N 4.632 124.552 119.914 0.010 0.000 2.459 43 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 43 V C -0.671 175.425 176.094 0.003 0.000 1.029 43 V CA -0.700 61.610 62.300 0.017 0.000 0.874 43 V CB 1.466 33.304 31.823 0.024 0.000 0.985 43 V HN 0.418 nan 8.190 nan 0.000 0.438 44 L N 7.118 128.343 121.223 0.004 0.000 2.325 44 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 44 L C -0.708 176.156 176.870 -0.010 0.000 1.004 44 L CA 0.124 54.958 54.840 -0.010 0.000 0.823 44 L CB 1.421 43.473 42.059 -0.012 0.000 1.236 44 L HN 0.544 nan 8.230 nan 0.000 0.415 45 I N 5.290 125.838 120.570 -0.037 0.000 2.362 45 I HA 0.770 4.940 4.170 -0.000 0.000 0.289 45 I C -0.219 175.856 176.117 -0.069 0.000 0.994 45 I CA -0.376 60.891 61.300 -0.054 0.000 1.158 45 I CB 1.611 39.518 38.000 -0.155 0.000 1.315 45 I HN 0.775 nan 8.210 nan 0.000 0.451 46 A N 6.016 128.831 122.820 -0.009 0.000 2.488 46 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 46 A C -0.960 176.604 177.584 -0.034 0.000 1.044 46 A CA -0.682 51.331 52.037 -0.041 0.000 0.693 46 A CB 1.428 20.386 19.000 -0.071 0.000 1.272 46 A HN 0.671 nan 8.150 nan 0.000 0.402 47 Q N 0.600 120.378 119.800 -0.036 0.000 2.260 47 Q HA 0.523 4.863 4.340 -0.000 0.000 0.238 47 Q C -1.158 174.735 176.000 -0.178 0.000 0.948 47 Q CA -0.314 55.471 55.803 -0.031 0.000 0.895 47 Q CB 1.046 29.824 28.738 0.067 0.000 1.218 47 Q HN 0.623 nan 8.270 nan 0.000 0.470 48 F N 1.018 121.019 119.950 0.085 0.000 2.429 48 F HA 0.250 4.777 4.527 0.000 0.000 0.348 48 F C 0.968 176.805 175.800 0.062 0.000 1.109 48 F CA 0.093 58.132 58.000 0.065 0.000 1.232 48 F CB 0.998 40.023 39.000 0.041 0.000 1.157 48 F HN 0.492 nan 8.300 nan 0.000 0.564 49 T N -1.785 112.915 114.554 0.244 0.000 2.787 49 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 49 T C 0.713 175.471 174.700 0.096 0.000 1.221 49 T CA -0.755 61.436 62.100 0.151 0.000 1.006 49 T CB 1.426 70.380 68.868 0.144 0.000 1.328 49 T HN 0.673 nan 8.240 nan 0.000 0.509 50 E N -0.082 120.143 120.200 0.042 0.000 2.114 50 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 50 E C 1.201 177.655 176.600 -0.244 0.000 1.008 50 E CA 2.066 58.403 56.400 -0.106 0.000 0.810 50 E CB -0.239 29.366 29.700 -0.159 0.000 0.739 50 E HN 0.782 nan 8.360 nan 0.000 0.456 51 H N -1.496 117.539 119.070 -0.057 0.000 2.563 51 H HA 0.206 4.762 4.556 0.000 0.000 0.264 51 H C -0.265 174.948 175.328 -0.191 0.000 0.957 51 H CA 0.908 56.843 56.048 -0.188 0.000 1.173 51 H CB 0.884 30.440 29.762 -0.343 0.000 1.420 51 H HN -0.102 nan 8.280 nan 0.000 0.551 52 T N -0.165 114.450 114.554 0.101 0.000 2.864 52 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 52 T C 0.379 175.255 174.700 0.293 0.000 1.011 52 T CA -0.469 61.765 62.100 0.222 0.000 0.975 52 T CB 1.302 70.346 68.868 0.293 0.000 0.962 52 T HN 0.285 nan 8.240 nan 0.000 0.448 53 S N 0.944 116.803 115.700 0.264 0.000 2.666 53 S HA 0.676 5.146 4.470 -0.000 0.000 0.239 53 S C 0.361 175.122 174.600 0.268 0.000 1.031 53 S CA -0.304 58.037 58.200 0.234 0.000 1.015 53 S CB 0.566 63.814 63.200 0.079 0.000 0.981 53 S HN 0.899 nan 8.310 nan 0.000 0.547 54 A N 0.794 123.826 122.820 0.353 0.000 2.555 54 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 54 A C -1.548 176.178 177.584 0.236 0.000 1.060 54 A CA -0.608 51.617 52.037 0.315 0.000 0.710 54 A CB 0.924 20.035 19.000 0.185 0.000 1.282 54 A HN 0.369 nan 8.150 nan 0.000 0.399 55 I N 1.748 122.429 120.570 0.186 0.000 2.466 55 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 55 I C -0.210 175.922 176.117 0.025 0.000 1.026 55 I CA -0.400 60.930 61.300 0.051 0.000 1.078 55 I CB 2.162 40.143 38.000 -0.033 0.000 1.249 55 I HN 0.692 nan 8.210 nan 0.000 0.429 56 K N 6.444 126.821 120.400 -0.038 0.000 2.244 56 K HA 0.686 5.006 4.320 -0.000 0.000 0.260 56 K C -1.570 174.987 176.600 -0.073 0.000 0.951 56 K CA -0.508 55.756 56.287 -0.039 0.000 0.826 56 K CB 1.823 34.303 32.500 -0.033 0.000 1.108 56 K HN 0.383 nan 8.250 nan 0.000 0.433 57 V N 4.857 124.747 119.914 -0.040 0.000 2.435 57 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 57 V C -0.217 175.860 176.094 -0.030 0.000 1.030 57 V CA -0.786 61.488 62.300 -0.044 0.000 0.881 57 V CB 1.344 33.148 31.823 -0.031 0.000 0.983 57 V HN 0.761 nan 8.190 nan 0.000 0.445 58 R N 2.918 123.395 120.500 -0.037 0.000 2.476 58 R HA 0.689 5.029 4.340 -0.000 0.000 0.305 58 R C 0.131 176.422 176.300 -0.014 0.000 0.965 58 R CA -0.043 56.046 56.100 -0.019 0.000 0.867 58 R CB 1.933 32.222 30.300 -0.019 0.000 1.176 58 R HN 1.141 nan 8.270 nan 0.000 0.447 59 G N 2.139 110.937 108.800 -0.002 0.000 2.570 59 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 59 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 59 G C -1.251 173.654 174.900 0.009 0.000 1.257 59 G CA -1.019 44.082 45.100 0.002 0.000 0.846 59 G HN 0.489 nan 8.290 nan 0.000 0.627 60 K N 0.226 120.634 120.400 0.014 0.000 2.383 60 K HA 0.624 4.944 4.320 -0.000 0.000 0.286 60 K C 0.376 176.997 176.600 0.035 0.000 1.051 60 K CA 0.609 56.911 56.287 0.025 0.000 0.974 60 K CB 0.282 32.796 32.500 0.024 0.000 0.968 60 K HN 1.671 nan 8.250 nan 0.000 0.475 61 A N 4.027 126.877 122.820 0.049 0.000 2.612 61 A HA 0.323 4.643 4.320 -0.000 0.000 0.293 61 A C -2.233 175.422 177.584 0.118 0.000 1.075 61 A CA -0.740 51.340 52.037 0.071 0.000 0.680 61 A CB 0.759 19.781 19.000 0.037 0.000 1.279 61 A HN 0.691 nan 8.150 nan 0.000 0.411 62 Y N 1.349 121.651 120.300 0.002 0.000 2.331 62 Y HA 0.731 5.281 4.550 -0.000 0.000 0.338 62 Y C -0.831 175.074 175.900 0.008 0.000 0.976 62 Y CA -0.662 57.441 58.100 0.006 0.000 1.137 62 Y CB 0.827 39.291 38.460 0.007 0.000 1.172 62 Y HN 0.533 nan 8.280 nan 0.000 0.478 63 I N 6.297 126.600 120.570 -0.445 0.000 2.433 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 63 I C -0.954 174.893 176.117 -0.449 0.000 1.001 63 I CA -0.661 60.451 61.300 -0.312 0.000 1.119 63 I CB 1.898 39.797 38.000 -0.168 0.000 1.289 63 I HN 0.530 nan 8.210 nan 0.000 0.438 64 Q N 4.672 124.306 119.800 -0.277 0.000 2.331 64 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 64 Q C -0.498 175.415 176.000 -0.144 0.000 1.006 64 Q CA -0.722 54.956 55.803 -0.209 0.000 0.818 64 Q CB 2.575 31.249 28.738 -0.107 0.000 1.276 64 Q HN 0.749 nan 8.270 nan 0.000 0.450 65 T N -2.128 112.334 114.554 -0.154 0.000 2.888 65 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 65 T C 0.808 175.369 174.700 -0.231 0.000 1.063 65 T CA -0.884 61.093 62.100 -0.206 0.000 1.010 65 T CB 1.570 70.335 68.868 -0.172 0.000 1.214 65 T HN 0.710 nan 8.240 nan 0.000 0.533 66 R N -0.289 120.000 120.500 -0.351 0.000 2.174 66 R HA -0.220 4.120 4.340 -0.000 0.000 0.253 66 R C 1.217 177.381 176.300 -0.226 0.000 1.165 66 R CA 2.038 57.929 56.100 -0.348 0.000 0.984 66 R CB -0.496 29.507 30.300 -0.495 0.000 0.873 66 R HN 0.720 nan 8.270 nan 0.000 0.456 67 H N -1.383 117.652 119.070 -0.059 0.000 2.551 67 H HA 0.340 4.896 4.556 -0.000 0.000 0.271 67 H C 0.891 176.196 175.328 -0.039 0.000 0.984 67 H CA 0.802 56.825 56.048 -0.042 0.000 1.164 67 H CB 0.789 30.531 29.762 -0.033 0.000 1.437 67 H HN 0.507 nan 8.280 nan 0.000 0.550 68 G N -0.017 108.798 108.800 0.025 0.000 2.315 68 G HA2 0.067 4.027 3.960 -0.000 0.000 0.296 68 G HA3 0.067 4.027 3.960 -0.000 0.000 0.296 68 G C -1.074 173.796 174.900 -0.050 0.000 1.289 68 G CA -0.425 44.677 45.100 0.003 0.000 0.996 68 G HN 0.365 nan 8.290 nan 0.000 0.487 69 V N -1.614 118.265 119.914 -0.059 0.000 2.815 69 V HA 0.964 5.084 4.120 -0.000 0.000 0.314 69 V C 0.102 176.120 176.094 -0.127 0.000 1.064 69 V CA -0.819 61.386 62.300 -0.158 0.000 0.952 69 V CB 1.664 33.425 31.823 -0.103 0.000 1.020 69 V HN 1.650 nan 8.190 nan 0.000 0.439 70 I N 0.867 121.309 120.570 -0.214 0.000 2.947 70 I HA 0.537 4.707 4.170 -0.000 0.000 0.301 70 I C -1.329 174.727 176.117 -0.101 0.000 1.453 70 I CA -0.364 60.877 61.300 -0.098 0.000 0.984 70 I CB 2.595 40.560 38.000 -0.059 0.000 1.333 70 I HN 0.898 nan 8.210 nan 0.000 0.475 71 E N 3.079 123.277 120.200 -0.004 0.000 2.199 71 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 71 E C -1.029 175.586 176.600 0.025 0.000 0.882 71 E CA -0.616 55.809 56.400 0.041 0.000 0.759 71 E CB 2.051 31.812 29.700 0.102 0.000 1.148 71 E HN 0.564 nan 8.360 nan 0.000 0.412 72 S N 2.752 118.465 115.700 0.021 0.000 2.586 72 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 72 S C -0.176 174.439 174.600 0.024 0.000 1.281 72 S CA -0.799 57.410 58.200 0.016 0.000 1.035 72 S CB 1.397 64.601 63.200 0.006 0.000 0.962 72 S HN 0.415 nan 8.310 nan 0.000 0.512 73 E N 0.639 120.851 120.200 0.020 0.000 2.238 73 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 73 E C -0.029 176.581 176.600 0.015 0.000 0.887 73 E CA -1.155 55.257 56.400 0.020 0.000 0.769 73 E CB 2.093 31.805 29.700 0.020 0.000 1.187 73 E HN 0.776 nan 8.360 nan 0.000 0.416 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