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 1i5l_1_G DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.004 0.000 0.000 4 R N 1.000 121.494 120.500 -0.011 0.000 2.943 4 R HA 0.224 4.571 4.340 0.012 0.000 0.276 4 R C -2.448 173.838 176.300 -0.024 0.000 1.076 4 R CA -0.695 55.398 56.100 -0.011 0.000 0.899 4 R CB 0.174 30.472 30.300 -0.004 0.000 1.424 4 R HN -0.135 nan 8.270 nan 0.000 0.344 5 P HA -0.297 nan 4.420 nan 0.000 0.222 5 P C 1.069 178.321 177.300 -0.080 0.000 1.159 5 P CA 1.605 64.679 63.100 -0.043 0.000 0.920 5 P CB 0.133 31.814 31.700 -0.031 0.000 0.793 6 L N -1.502 119.670 121.223 -0.084 0.000 2.131 6 L HA -0.187 4.161 4.340 0.012 0.000 0.210 6 L C 1.909 178.690 176.870 -0.149 0.000 1.092 6 L CA 1.516 56.260 54.840 -0.160 0.000 0.759 6 L CB -0.935 41.076 42.059 -0.080 0.000 0.903 6 L HN 0.006 nan 8.230 nan 0.000 0.435 7 D N -0.239 120.127 120.400 -0.058 0.000 2.097 7 D HA -0.158 4.489 4.640 0.012 0.000 0.195 7 D C 2.295 178.572 176.300 -0.039 0.000 0.989 7 D CA 1.014 55.002 54.000 -0.021 0.000 0.827 7 D CB -0.256 40.542 40.800 -0.003 0.000 0.966 7 D HN 0.019 nan 8.370 nan 0.000 0.456 8 V N 0.748 120.630 119.914 -0.052 0.000 2.392 8 V HA -0.218 3.909 4.120 0.012 0.000 0.249 8 V C 2.378 178.431 176.094 -0.069 0.000 1.059 8 V CA 1.031 63.303 62.300 -0.047 0.000 1.051 8 V CB -0.405 31.392 31.823 -0.043 0.000 0.658 8 V HN 0.164 nan 8.190 nan 0.000 0.455 9 L N 0.830 121.966 121.223 -0.145 0.000 2.046 9 L HA -0.164 4.183 4.340 0.012 0.000 0.208 9 L C 2.342 179.126 176.870 -0.143 0.000 1.077 9 L CA 2.027 56.736 54.840 -0.218 0.000 0.747 9 L CB -1.086 40.687 42.059 -0.477 0.000 0.896 9 L HN 0.421 nan 8.230 nan 0.000 0.432 10 N N 0.506 119.150 118.700 -0.093 0.000 2.084 10 N HA -0.220 4.527 4.740 0.012 0.000 0.190 10 N C 1.644 177.209 175.510 0.092 0.000 1.030 10 N CA 1.214 54.355 53.050 0.153 0.000 0.849 10 N CB -0.075 38.533 38.487 0.201 0.000 1.012 10 N HN 0.313 nan 8.380 nan 0.000 0.423 11 R N -0.054 120.470 120.500 0.040 0.000 2.387 11 R HA 0.071 4.418 4.340 0.012 0.000 0.203 11 R C 0.649 176.966 176.300 0.027 0.000 1.121 11 R CA 0.340 56.458 56.100 0.030 0.000 1.129 11 R CB 0.052 30.360 30.300 0.014 0.000 0.905 11 R HN 0.151 nan 8.270 nan 0.000 0.477 12 S N -0.701 115.021 115.700 0.037 0.000 2.817 12 S HA 0.201 4.678 4.470 0.012 0.000 0.262 12 S C 0.156 174.786 174.600 0.050 0.000 1.051 12 S CA -0.539 57.682 58.200 0.034 0.000 1.185 12 S CB 0.637 63.849 63.200 0.021 0.000 1.152 12 S HN 0.121 nan 8.310 nan 0.000 0.653 13 L N 2.495 123.762 121.223 0.074 0.000 2.514 13 L HA 0.096 4.443 4.340 0.012 0.000 0.280 13 L C 0.932 177.830 176.870 0.047 0.000 1.223 13 L CA 0.586 55.473 54.840 0.078 0.000 0.864 13 L CB 0.151 42.263 42.059 0.089 0.000 1.118 13 L HN 0.305 nan 8.230 nan 0.000 0.494 14 K N -0.858 119.566 120.400 0.039 0.000 3.587 14 K HA -0.187 4.140 4.320 0.012 0.000 0.294 14 K C 0.263 176.879 176.600 0.027 0.000 1.279 14 K CA 1.119 57.423 56.287 0.028 0.000 1.004 14 K CB -1.197 31.316 32.500 0.022 0.000 1.276 14 K HN 0.811 nan 8.250 nan 0.000 0.459 15 S N 0.802 116.520 115.700 0.031 0.000 2.687 15 S HA 0.596 5.073 4.470 0.012 0.000 0.283 15 S C -2.558 172.061 174.600 0.032 0.000 1.170 15 S CA -1.380 56.837 58.200 0.028 0.000 1.008 15 S CB 1.811 65.027 63.200 0.027 0.000 1.026 15 S HN -0.044 nan 8.310 nan 0.000 0.541 16 P HA 0.364 nan 4.420 nan 0.000 0.280 16 P C -0.548 176.778 177.300 0.043 0.000 1.244 16 P CA -0.344 62.778 63.100 0.037 0.000 0.784 16 P CB 1.050 32.770 31.700 0.034 0.000 0.913 17 V N 1.197 121.142 119.914 0.051 0.000 3.078 17 V HA 0.612 4.739 4.120 0.012 0.000 0.311 17 V C -0.593 175.548 176.094 0.077 0.000 1.138 17 V CA -1.212 61.125 62.300 0.061 0.000 1.007 17 V CB 2.206 34.062 31.823 0.055 0.000 1.045 17 V HN 0.301 nan 8.190 nan 0.000 0.432 18 I N 2.277 122.905 120.570 0.096 0.000 2.339 18 I HA 0.542 4.719 4.170 0.012 0.000 0.290 18 I C -0.801 175.367 176.117 0.086 0.000 0.994 18 I CA -0.862 60.500 61.300 0.104 0.000 1.191 18 I CB 1.868 39.952 38.000 0.140 0.000 1.343 18 I HN 0.429 nan 8.210 nan 0.000 0.458 19 V N 6.878 126.820 119.914 0.046 0.000 2.334 19 V HA 0.356 4.483 4.120 0.012 0.000 0.281 19 V C 0.132 176.153 176.094 -0.121 0.000 1.016 19 V CA -0.682 61.606 62.300 -0.020 0.000 0.832 19 V CB 1.481 33.319 31.823 0.024 0.000 0.999 19 V HN 0.683 nan 8.190 nan 0.000 0.439 20 R N 5.551 125.799 120.500 -0.419 0.000 2.221 20 R HA 0.604 4.951 4.340 0.012 0.000 0.327 20 R C -0.782 175.350 176.300 -0.279 0.000 1.033 20 R CA -0.359 55.441 56.100 -0.500 0.000 0.887 20 R CB 0.592 30.205 30.300 -1.145 0.000 1.057 20 R HN 0.680 nan 8.270 nan 0.000 0.455 21 L N 3.317 124.465 121.223 -0.126 0.000 2.448 21 L HA 0.412 4.759 4.340 0.012 0.000 0.258 21 L C 0.318 177.154 176.870 -0.056 0.000 1.104 21 L CA -0.988 53.822 54.840 -0.051 0.000 0.800 21 L CB 1.033 43.108 42.059 0.026 0.000 1.241 21 L HN 0.592 nan 8.230 nan 0.000 0.472 22 K N 0.154 120.540 120.400 -0.024 0.000 2.249 22 K HA 0.387 4.714 4.320 0.012 0.000 0.280 22 K C 0.546 177.139 176.600 -0.011 0.000 1.033 22 K CA 0.592 56.870 56.287 -0.015 0.000 0.946 22 K CB 1.042 33.540 32.500 -0.003 0.000 1.005 22 K HN 0.873 nan 8.250 nan 0.000 0.469 23 G N 0.974 109.768 108.800 -0.011 0.000 2.352 23 G HA2 -0.185 3.782 3.960 0.012 0.000 0.204 23 G HA3 -0.185 3.782 3.960 0.012 0.000 0.204 23 G C 0.714 175.604 174.900 -0.016 0.000 1.004 23 G CA 0.184 45.278 45.100 -0.010 0.000 0.648 23 G HN 1.030 nan 8.290 nan 0.000 0.491 24 G N -0.370 108.414 108.800 -0.027 0.000 2.617 24 G HA2 -0.117 3.850 3.960 0.012 0.000 0.197 24 G HA3 -0.117 3.850 3.960 0.012 0.000 0.197 24 G C 0.469 175.339 174.900 -0.049 0.000 1.017 24 G CA 0.707 45.788 45.100 -0.032 0.000 0.713 24 G HN 0.746 nan 8.290 nan 0.000 0.481 25 R N 0.942 121.410 120.500 -0.052 0.000 2.863 25 R HA 0.574 4.921 4.340 0.012 0.000 0.273 25 R C 0.094 176.342 176.300 -0.086 0.000 1.057 25 R CA 0.607 56.661 56.100 -0.077 0.000 1.191 25 R CB 0.344 30.596 30.300 -0.079 0.000 1.104 25 R HN 0.469 nan 8.270 nan 0.000 0.519 26 E N -0.385 119.739 120.200 -0.127 0.000 2.456 26 E HA 0.433 4.790 4.350 0.012 0.000 0.276 26 E C -1.608 174.899 176.600 -0.154 0.000 0.981 26 E CA -0.701 55.645 56.400 -0.090 0.000 0.814 26 E CB 1.826 31.477 29.700 -0.081 0.000 1.382 26 E HN 0.231 nan 8.360 nan 0.000 0.459 27 F N 0.366 120.283 119.950 -0.054 0.000 2.596 27 F HA 0.469 5.008 4.527 0.020 0.000 0.311 27 F C -0.579 175.209 175.800 -0.020 0.000 1.116 27 F CA -0.618 57.363 58.000 -0.031 0.000 0.957 27 F CB 2.039 41.022 39.000 -0.029 0.000 1.250 27 F HN 0.104 nan 8.300 nan 0.000 0.444 28 R N 1.911 122.528 120.500 0.195 0.000 2.561 28 R HA 0.844 5.191 4.340 0.012 0.000 0.297 28 R C -0.402 175.979 176.300 0.135 0.000 0.969 28 R CA -0.925 55.249 56.100 0.123 0.000 0.879 28 R CB 2.113 32.453 30.300 0.066 0.000 1.178 28 R HN 0.878 nan 8.270 nan 0.000 0.445 29 G N 0.278 109.139 108.800 0.101 0.000 2.340 29 G HA2 0.148 4.115 3.960 0.012 0.000 0.299 29 G HA3 0.148 4.115 3.960 0.012 0.000 0.299 29 G C -1.382 173.550 174.900 0.053 0.000 1.291 29 G CA -0.584 44.564 45.100 0.080 0.000 0.841 29 G HN 0.326 nan 8.290 nan 0.000 0.500 30 T N 1.242 115.820 114.554 0.040 0.000 2.744 30 T HA 0.424 4.781 4.350 0.012 0.000 0.291 30 T C 0.017 174.733 174.700 0.027 0.000 0.957 30 T CA -0.213 61.906 62.100 0.032 0.000 1.002 30 T CB 1.211 70.095 68.868 0.027 0.000 0.919 30 T HN 0.549 nan 8.240 nan 0.000 0.468 31 L N 4.082 125.324 121.223 0.033 0.000 2.562 31 L HA 0.189 4.536 4.340 0.012 0.000 0.271 31 L C 0.676 177.571 176.870 0.042 0.000 1.167 31 L CA 0.592 55.456 54.840 0.039 0.000 0.917 31 L CB 0.125 42.215 42.059 0.053 0.000 1.187 31 L HN 0.686 nan 8.230 nan 0.000 0.482 32 D N 2.664 123.084 120.400 0.032 0.000 2.844 32 D HA 0.273 4.920 4.640 0.012 0.000 0.271 32 D C 0.635 176.949 176.300 0.023 0.000 1.386 32 D CA 0.914 54.926 54.000 0.019 0.000 1.053 32 D CB 0.267 41.067 40.800 -0.000 0.000 1.107 32 D HN 0.604 nan 8.370 nan 0.000 0.395 33 G N -2.186 106.622 108.800 0.014 0.000 2.820 33 G HA2 0.569 4.536 3.960 0.012 0.000 0.291 33 G HA3 0.569 4.536 3.960 0.012 0.000 0.291 33 G C -1.532 173.423 174.900 0.092 0.000 1.323 33 G CA -0.227 44.862 45.100 -0.018 0.000 1.055 33 G HN 0.428 nan 8.290 nan 0.000 0.520 34 Y N -1.130 119.149 120.300 -0.034 0.000 2.717 34 Y HA 0.534 5.081 4.550 -0.005 0.000 0.345 34 Y C -1.848 174.024 175.900 -0.045 0.000 1.187 34 Y CA -1.541 56.539 58.100 -0.034 0.000 1.128 34 Y CB 0.673 39.120 38.460 -0.022 0.000 1.360 34 Y HN 0.839 nan 8.280 nan 0.000 0.467 35 D N 1.277 121.834 120.400 0.261 0.000 2.732 35 D HA 0.403 5.050 4.640 0.012 0.000 0.292 35 D C 0.332 176.724 176.300 0.153 0.000 1.135 35 D CA -0.630 53.427 54.000 0.094 0.000 1.071 35 D CB 0.744 41.487 40.800 -0.095 0.000 1.457 35 D HN 0.408 nan 8.370 nan 0.000 0.547 36 I N -0.012 120.566 120.570 0.013 0.000 2.145 36 I HA -0.294 3.883 4.170 0.012 0.000 0.244 36 I C 2.097 178.288 176.117 0.123 0.000 1.075 36 I CA 1.825 63.152 61.300 0.046 0.000 1.332 36 I CB -1.094 36.905 38.000 -0.001 0.000 1.033 36 I HN 0.501 nan 8.210 nan 0.000 0.410 37 H N -0.967 118.136 119.070 0.055 0.000 2.521 37 H HA -0.009 4.553 4.556 0.010 0.000 0.286 37 H C 1.448 176.795 175.328 0.031 0.000 1.034 37 H CA 0.661 56.730 56.048 0.034 0.000 1.278 37 H CB 0.013 29.790 29.762 0.025 0.000 1.386 37 H HN 0.251 nan 8.280 nan 0.000 0.567 38 M N 0.363 120.053 119.600 0.150 0.000 3.073 38 M HA -0.175 4.312 4.480 0.012 0.000 0.232 38 M C -1.312 175.035 176.300 0.079 0.000 0.524 38 M CA -0.145 55.205 55.300 0.084 0.000 0.878 38 M CB -0.756 31.873 32.600 0.049 0.000 3.124 38 M HN 0.143 nan 8.290 nan 0.000 0.352 39 N N 1.692 120.449 118.700 0.096 0.000 2.508 39 N HA 0.583 5.330 4.740 0.012 0.000 0.264 39 N C -0.475 175.069 175.510 0.057 0.000 1.216 39 N CA 0.383 53.469 53.050 0.060 0.000 0.943 39 N CB 0.681 39.197 38.487 0.049 0.000 1.113 39 N HN 0.449 nan 8.380 nan 0.000 0.447 40 L N 0.373 121.603 121.223 0.012 0.000 2.301 40 L HA 0.659 5.006 4.340 0.012 0.000 0.264 40 L C -0.429 176.423 176.870 -0.029 0.000 1.016 40 L CA -1.124 53.722 54.840 0.011 0.000 0.821 40 L CB 1.866 43.911 42.059 -0.022 0.000 1.346 40 L HN 0.044 nan 8.230 nan 0.000 0.429 41 V N 2.385 122.288 119.914 -0.018 0.000 2.577 41 V HA 0.511 4.638 4.120 0.012 0.000 0.303 41 V C -0.483 175.585 176.094 -0.043 0.000 1.042 41 V CA -0.370 61.905 62.300 -0.041 0.000 0.872 41 V CB 2.109 33.917 31.823 -0.024 0.000 0.998 41 V HN 0.460 nan 8.190 nan 0.000 0.423 42 L N 5.427 126.605 121.223 -0.074 0.000 2.381 42 L HA 0.663 5.010 4.340 0.012 0.000 0.268 42 L C -0.934 175.922 176.870 -0.023 0.000 0.997 42 L CA -0.586 54.224 54.840 -0.050 0.000 0.818 42 L CB 2.267 44.271 42.059 -0.091 0.000 1.310 42 L HN 0.393 nan 8.230 nan 0.000 0.416 43 L N 1.638 122.863 121.223 0.004 0.000 2.334 43 L HA 0.417 4.764 4.340 0.012 0.000 0.276 43 L C -0.732 176.156 176.870 0.031 0.000 1.014 43 L CA -0.701 54.147 54.840 0.014 0.000 0.815 43 L CB 1.695 43.760 42.059 0.011 0.000 1.268 43 L HN 0.622 nan 8.230 nan 0.000 0.428 44 D N 1.812 122.233 120.400 0.035 0.000 3.038 44 D HA -0.092 4.555 4.640 0.012 0.000 0.229 44 D C -0.410 175.928 176.300 0.064 0.000 1.182 44 D CA 1.089 55.115 54.000 0.043 0.000 0.852 44 D CB -0.301 40.518 40.800 0.032 0.000 0.932 44 D HN 0.679 nan 8.370 nan 0.000 0.406 45 A N 1.471 124.349 122.820 0.096 0.000 2.387 45 A HA 0.817 5.144 4.320 0.012 0.000 0.303 45 A C -0.267 177.406 177.584 0.148 0.000 1.145 45 A CA -0.770 51.359 52.037 0.153 0.000 0.801 45 A CB 1.623 20.771 19.000 0.247 0.000 1.342 45 A HN 0.188 nan 8.150 nan 0.000 0.440 46 E N 0.237 120.510 120.200 0.120 0.000 2.293 46 E HA 0.393 4.750 4.350 0.012 0.000 0.270 46 E C -1.276 175.204 176.600 -0.201 0.000 0.879 46 E CA -0.622 55.774 56.400 -0.008 0.000 0.756 46 E CB 2.468 32.156 29.700 -0.020 0.000 1.208 46 E HN 0.672 nan 8.360 nan 0.000 0.428 47 E N 3.248 123.222 120.200 -0.378 0.000 2.229 47 E HA 0.302 4.660 4.350 0.012 0.000 0.283 47 E C -0.951 175.434 176.600 -0.358 0.000 1.030 47 E CA -0.317 55.667 56.400 -0.692 0.000 0.836 47 E CB 0.689 30.004 29.700 -0.641 0.000 1.068 47 E HN 0.393 nan 8.360 nan 0.000 0.401 48 I N 3.992 124.369 120.570 -0.321 0.000 2.465 48 I HA 0.231 4.408 4.170 0.012 0.000 0.291 48 I C -0.431 175.602 176.117 -0.140 0.000 1.014 48 I CA -0.709 60.486 61.300 -0.174 0.000 1.093 48 I CB 1.901 39.833 38.000 -0.114 0.000 1.267 48 I HN 0.487 nan 8.210 nan 0.000 0.431 49 Q N 6.097 125.837 119.800 -0.101 0.000 2.394 49 Q HA 0.229 4.576 4.340 0.012 0.000 0.261 49 Q C -0.510 175.461 176.000 -0.049 0.000 1.023 49 Q CA -0.512 55.247 55.803 -0.074 0.000 0.720 49 Q CB 0.846 29.543 28.738 -0.069 0.000 1.241 49 Q HN 0.675 nan 8.270 nan 0.000 0.483 50 N N 3.127 121.804 118.700 -0.038 0.000 2.671 50 N HA -0.238 4.509 4.740 0.012 0.000 0.261 50 N C 0.465 175.961 175.510 -0.023 0.000 1.053 50 N CA 1.897 54.933 53.050 -0.024 0.000 0.732 50 N CB -1.172 37.303 38.487 -0.020 0.000 0.887 50 N HN 1.092 nan 8.380 nan 0.000 0.546 51 G N -0.434 108.352 108.800 -0.023 0.000 2.245 51 G HA2 -0.360 3.607 3.960 0.012 0.000 0.264 51 G HA3 -0.360 3.607 3.960 0.012 0.000 0.264 51 G C -0.057 174.827 174.900 -0.026 0.000 0.985 51 G CA 0.748 45.836 45.100 -0.020 0.000 0.625 51 G HN 0.837 nan 8.290 nan 0.000 0.536 52 E N 0.031 120.210 120.200 -0.035 0.000 2.183 52 E HA 0.568 4.925 4.350 0.012 0.000 0.271 52 E C 0.046 176.613 176.600 -0.055 0.000 0.919 52 E CA -0.817 55.560 56.400 -0.038 0.000 0.781 52 E CB 1.737 31.417 29.700 -0.033 0.000 1.140 52 E HN 0.107 nan 8.360 nan 0.000 0.402 53 V N 5.300 125.183 119.914 -0.052 0.000 2.470 53 V HA 0.033 4.160 4.120 0.012 0.000 0.276 53 V C 0.619 176.672 176.094 -0.067 0.000 1.040 53 V CA -0.018 62.242 62.300 -0.067 0.000 1.008 53 V CB 1.241 33.035 31.823 -0.049 0.000 0.990 53 V HN 0.692 nan 8.190 nan 0.000 0.477 54 V N 5.253 125.112 119.914 -0.093 0.000 3.578 54 V HA 0.373 4.500 4.120 0.012 0.000 0.290 54 V C 0.475 176.523 176.094 -0.076 0.000 1.376 54 V CA 0.110 62.362 62.300 -0.079 0.000 1.083 54 V CB -0.530 31.239 31.823 -0.090 0.000 0.911 54 V HN 0.911 nan 8.190 nan 0.000 0.433 55 R N 0.568 121.018 120.500 -0.083 0.000 3.681 55 R HA 0.287 4.634 4.340 0.012 0.000 0.252 55 R C -1.865 174.413 176.300 -0.038 0.000 1.000 55 R CA -0.499 55.568 56.100 -0.054 0.000 1.056 55 R CB 1.110 31.380 30.300 -0.050 0.000 1.243 55 R HN 0.126 nan 8.270 nan 0.000 0.549 56 K N 2.778 123.178 120.400 -0.000 0.000 2.270 56 K HA 0.608 4.935 4.320 0.012 0.000 0.255 56 K C -1.016 175.614 176.600 0.049 0.000 0.936 56 K CA -0.907 55.395 56.287 0.024 0.000 0.809 56 K CB 2.384 34.894 32.500 0.016 0.000 1.131 56 K HN 0.396 nan 8.250 nan 0.000 0.427 57 V N -1.368 118.593 119.914 0.078 0.000 2.888 57 V HA 0.459 4.586 4.120 0.012 0.000 0.309 57 V C 0.889 177.020 176.094 0.061 0.000 1.114 57 V CA -0.803 61.543 62.300 0.077 0.000 0.940 57 V CB 1.444 33.337 31.823 0.116 0.000 1.021 57 V HN 0.864 nan 8.190 nan 0.000 0.426 58 G N 2.410 111.234 108.800 0.041 0.000 2.446 58 G HA2 0.172 4.139 3.960 0.012 0.000 0.217 58 G HA3 0.172 4.139 3.960 0.012 0.000 0.217 58 G C 0.563 175.479 174.900 0.027 0.000 1.168 58 G CA 1.307 46.424 45.100 0.029 0.000 0.771 58 G HN 1.729 nan 8.290 nan 0.000 0.551 59 S N -2.164 113.550 115.700 0.024 0.000 2.567 59 S HA 0.593 5.070 4.470 0.012 0.000 0.270 59 S C -1.164 173.429 174.600 -0.012 0.000 1.152 59 S CA -0.303 57.900 58.200 0.005 0.000 0.835 59 S CB 2.018 65.215 63.200 -0.005 0.000 1.115 59 S HN 1.120 nan 8.310 nan 0.000 0.459 60 V N -1.512 118.365 119.914 -0.063 0.000 2.971 60 V HA 0.908 5.035 4.120 0.012 0.000 0.309 60 V C -1.038 174.969 176.094 -0.144 0.000 1.130 60 V CA -0.901 61.328 62.300 -0.119 0.000 0.964 60 V CB 1.471 33.140 31.823 -0.258 0.000 1.029 60 V HN 0.927 nan 8.190 nan 0.000 0.427 61 V N 4.371 124.213 119.914 -0.119 0.000 2.357 61 V HA 0.531 4.658 4.120 0.012 0.000 0.284 61 V C -0.197 175.827 176.094 -0.117 0.000 1.018 61 V CA -0.242 62.000 62.300 -0.097 0.000 0.841 61 V CB 1.237 33.029 31.823 -0.052 0.000 0.991 61 V HN 0.772 nan 8.190 nan 0.000 0.437 62 I N 5.237 125.724 120.570 -0.137 0.000 2.339 62 I HA 0.448 4.625 4.170 0.012 0.000 0.290 62 I C 0.605 176.692 176.117 -0.051 0.000 0.994 62 I CA -0.662 60.562 61.300 -0.127 0.000 1.191 62 I CB 1.134 39.014 38.000 -0.199 0.000 1.343 62 I HN 0.434 nan 8.210 nan 0.000 0.458 63 R N 4.044 124.530 120.500 -0.023 0.000 2.538 63 R HA 0.021 4.368 4.340 0.012 0.000 0.282 63 R C 1.293 177.601 176.300 0.014 0.000 1.009 63 R CA 0.265 56.371 56.100 0.010 0.000 1.063 63 R CB 0.664 30.971 30.300 0.011 0.000 0.945 63 R HN 0.940 nan 8.270 nan 0.000 0.414 64 G N 2.522 111.348 108.800 0.043 0.000 2.469 64 G HA2 -0.326 3.641 3.960 0.012 0.000 0.220 64 G HA3 -0.326 3.641 3.960 0.012 0.000 0.220 64 G C 1.080 175.994 174.900 0.024 0.000 1.136 64 G CA 0.655 45.782 45.100 0.044 0.000 0.759 64 G HN 0.585 nan 8.290 nan 0.000 0.562 65 D N 0.021 120.431 120.400 0.016 0.000 2.203 65 D HA -0.095 4.552 4.640 0.012 0.000 0.199 65 D C 2.533 178.836 176.300 0.004 0.000 0.997 65 D CA 1.457 55.459 54.000 0.003 0.000 0.863 65 D CB -0.213 40.584 40.800 -0.005 0.000 0.928 65 D HN 0.289 nan 8.370 nan 0.000 0.458 66 T N -0.566 113.990 114.554 0.005 0.000 3.023 66 T HA 0.039 4.396 4.350 0.012 0.000 0.266 66 T C 0.809 175.506 174.700 -0.004 0.000 1.093 66 T CA -0.038 62.064 62.100 0.004 0.000 1.129 66 T CB 0.309 69.182 68.868 0.009 0.000 0.899 66 T HN -0.103 nan 8.240 nan 0.000 0.491 67 V N 2.558 122.469 119.914 -0.005 0.000 2.585 67 V HA 0.053 4.180 4.120 0.012 0.000 0.296 67 V C 1.398 177.488 176.094 -0.007 0.000 1.035 67 V CA 0.121 62.411 62.300 -0.016 0.000 1.084 67 V CB 1.193 33.013 31.823 -0.005 0.000 0.953 67 V HN 0.124 nan 8.190 nan 0.000 0.483 68 V N 4.840 124.729 119.914 -0.041 0.000 2.521 68 V HA 0.239 4.366 4.120 0.012 0.000 0.239 68 V C 0.247 176.419 176.094 0.130 0.000 1.053 68 V CA 1.173 63.482 62.300 0.015 0.000 1.073 68 V CB -0.006 31.800 31.823 -0.028 0.000 0.746 68 V HN 0.868 nan 8.190 nan 0.000 0.476 69 F N -2.087 117.871 119.950 0.014 0.000 2.693 69 F HA 0.797 5.331 4.527 0.011 0.000 0.309 69 F C -1.559 174.247 175.800 0.009 0.000 1.129 69 F CA -1.625 56.379 58.000 0.006 0.000 0.948 69 F CB 1.237 40.239 39.000 0.004 0.000 1.315 69 F HN -0.293 nan 8.300 nan 0.000 0.447 70 V N 2.270 122.429 119.914 0.408 0.000 2.531 70 V HA 0.793 4.920 4.120 0.012 0.000 0.301 70 V C -0.679 175.569 176.094 0.257 0.000 1.034 70 V CA -0.140 62.316 62.300 0.259 0.000 0.865 70 V CB 1.295 33.177 31.823 0.098 0.000 0.995 70 V HN 1.126 nan 8.190 nan 0.000 0.424 71 S N 5.943 121.789 115.700 0.244 0.000 2.564 71 S HA 0.817 5.294 4.470 0.012 0.000 0.274 71 S C -3.183 171.474 174.600 0.096 0.000 1.124 71 S CA -1.514 56.768 58.200 0.137 0.000 0.869 71 S CB 2.807 66.078 63.200 0.118 0.000 1.105 71 S HN 0.438 nan 8.310 nan 0.000 0.472 72 P HA 0.521 nan 4.420 nan 0.000 0.277 72 P C -1.557 175.769 177.300 0.043 0.000 1.240 72 P CA -0.441 62.684 63.100 0.042 0.000 0.798 72 P CB 1.029 32.743 31.700 0.024 0.000 0.979 73 A N 3.019 125.863 122.820 0.041 0.000 2.410 73 A HA 0.613 4.940 4.320 0.012 0.000 0.289 73 A C -2.219 175.382 177.584 0.028 0.000 1.200 73 A CA -1.203 50.856 52.037 0.037 0.000 0.751 73 A CB -0.566 18.461 19.000 0.046 0.000 1.161 73 A HN 0.396 nan 8.150 nan 0.000 0.459 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.110 63.100 0.017 0.000 0.800 74 P CB 0.000 31.708 31.700 0.013 0.000 0.726