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 1ibt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 E N -0.226 119.968 120.200 -0.011 0.000 2.267 2 E HA -0.136 4.214 4.350 0.000 0.000 0.197 2 E C 1.606 178.198 176.600 -0.013 0.000 0.998 2 E CA 1.226 57.620 56.400 -0.010 0.000 0.830 2 E CB -0.203 29.492 29.700 -0.008 0.000 0.751 2 E HN 0.574 nan 8.360 nan 0.000 0.491 3 L N 1.138 122.352 121.223 -0.015 0.000 2.109 3 L HA -0.120 4.220 4.340 0.000 0.000 0.207 3 L C 1.648 178.504 176.870 -0.023 0.000 1.086 3 L CA 1.776 56.605 54.840 -0.019 0.000 0.760 3 L CB -0.331 41.716 42.059 -0.021 0.000 0.910 3 L HN -0.050 nan 8.230 nan 0.000 0.437 4 D N 0.202 120.588 120.400 -0.024 0.000 2.123 4 D HA -0.219 4.421 4.640 0.000 0.000 0.196 4 D C 2.082 178.369 176.300 -0.021 0.000 0.992 4 D CA 1.564 55.548 54.000 -0.027 0.000 0.833 4 D CB 0.030 40.814 40.800 -0.026 0.000 0.954 4 D HN 0.545 nan 8.370 nan 0.000 0.455 5 A N 1.506 124.316 122.820 -0.016 0.000 1.940 5 A HA -0.221 4.100 4.320 0.000 0.000 0.219 5 A C 2.079 179.655 177.584 -0.013 0.000 1.176 5 A CA 1.401 53.430 52.037 -0.013 0.000 0.631 5 A CB -0.352 18.642 19.000 -0.010 0.000 0.814 5 A HN 0.156 nan 8.150 nan 0.000 0.446 6 K N -1.032 119.360 120.400 -0.014 0.000 2.155 6 K HA -0.012 4.309 4.320 0.000 0.000 0.203 6 K C 1.661 178.252 176.600 -0.015 0.000 1.052 6 K CA 0.879 57.159 56.287 -0.013 0.000 0.948 6 K CB -0.238 32.254 32.500 -0.013 0.000 0.728 6 K HN 0.291 nan 8.250 nan 0.000 0.448 7 L N 1.695 122.906 121.223 -0.019 0.000 2.056 7 L HA -0.129 4.211 4.340 0.000 0.000 0.207 7 L C 1.508 178.366 176.870 -0.020 0.000 1.078 7 L CA 1.691 56.517 54.840 -0.024 0.000 0.749 7 L CB -0.925 41.113 42.059 -0.035 0.000 0.901 7 L HN 0.199 nan 8.230 nan 0.000 0.433 8 N N -0.629 118.061 118.700 -0.018 0.000 2.205 8 N HA -0.193 4.547 4.740 0.000 0.000 0.186 8 N C 1.374 176.878 175.510 -0.010 0.000 1.015 8 N CA 0.766 53.808 53.050 -0.014 0.000 0.862 8 N CB -0.054 38.425 38.487 -0.012 0.000 0.986 8 N HN 0.343 nan 8.380 nan 0.000 0.429 9 K N 0.438 120.832 120.400 -0.009 0.000 2.504 9 K HA 0.001 4.321 4.320 0.000 0.000 0.195 9 K C 1.053 177.650 176.600 -0.006 0.000 1.036 9 K CA 0.564 56.847 56.287 -0.006 0.000 0.984 9 K CB 0.161 32.658 32.500 -0.006 0.000 0.788 9 K HN 0.273 nan 8.250 nan 0.000 0.488 10 L N -1.063 120.155 121.223 -0.007 0.000 2.616 10 L HA 0.192 4.532 4.340 0.000 0.000 0.229 10 L C 1.093 177.961 176.870 -0.004 0.000 1.110 10 L CA 0.155 54.992 54.840 -0.005 0.000 0.884 10 L CB 0.628 42.682 42.059 -0.007 0.000 1.115 10 L HN 0.346 nan 8.230 nan 0.000 0.481 11 G N 0.075 108.872 108.800 -0.005 0.000 2.179 11 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 11 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 11 G C 0.057 174.955 174.900 -0.004 0.000 0.990 11 G CA -0.142 44.957 45.100 -0.002 0.000 0.646 11 G HN 0.045 nan 8.290 nan 0.000 0.517 12 V N 1.513 121.420 119.914 -0.011 0.000 2.532 12 V HA 0.674 4.794 4.120 0.000 0.000 0.295 12 V C 0.098 176.175 176.094 -0.028 0.000 1.041 12 V CA 0.145 62.432 62.300 -0.020 0.000 0.926 12 V CB 1.695 33.500 31.823 -0.031 0.000 0.992 12 V HN 0.630 nan 8.190 nan 0.000 0.457 13 D N 2.428 122.808 120.400 -0.033 0.000 2.523 13 D HA 0.574 5.214 4.640 0.000 0.000 0.236 13 D C -0.410 175.849 176.300 -0.069 0.000 1.094 13 D CA -1.020 52.956 54.000 -0.039 0.000 0.942 13 D CB 1.730 42.518 40.800 -0.020 0.000 1.447 13 D HN 0.312 nan 8.370 nan 0.000 0.479 14 R N 0.752 121.207 120.500 -0.075 0.000 2.816 14 R HA 0.366 4.706 4.340 0.000 0.000 0.382 14 R C -0.475 175.786 176.300 -0.064 0.000 1.140 14 R CA -0.508 55.523 56.100 -0.115 0.000 1.050 14 R CB 0.050 30.270 30.300 -0.132 0.000 1.396 14 R HN 0.437 nan 8.270 nan 0.000 0.583 15 I N 1.102 121.655 120.570 -0.028 0.000 2.353 15 I HA 0.369 4.539 4.170 0.000 0.000 0.293 15 I C 0.142 176.273 176.117 0.023 0.000 0.992 15 I CA -0.449 60.849 61.300 -0.003 0.000 1.268 15 I CB 1.752 39.754 38.000 0.003 0.000 1.387 15 I HN 0.120 nan 8.210 nan 0.000 0.478 16 A N 8.128 130.968 122.820 0.033 0.000 2.651 16 A HA 0.687 5.008 4.320 0.000 0.000 0.290 16 A C -0.943 176.668 177.584 0.046 0.000 1.185 16 A CA -0.346 51.730 52.037 0.066 0.000 0.746 16 A CB 0.424 19.479 19.000 0.092 0.000 1.213 16 A HN 0.459 nan 8.150 nan 0.000 0.429 17 I N 1.206 121.795 120.570 0.031 0.000 2.545 17 I HA 0.448 4.618 4.170 0.000 0.000 0.292 17 I C 0.404 176.515 176.117 -0.011 0.000 1.040 17 I CA -0.387 60.922 61.300 0.014 0.000 1.068 17 I CB 2.025 40.031 38.000 0.010 0.000 1.251 17 I HN 0.548 nan 8.210 nan 0.000 0.424 18 S N 7.231 122.917 115.700 -0.023 0.000 2.480 18 S HA 0.467 4.937 4.470 0.000 0.000 0.286 18 S C -1.306 173.251 174.600 -0.071 0.000 1.180 18 S CA -1.209 56.937 58.200 -0.090 0.000 1.075 18 S CB 1.145 64.307 63.200 -0.063 0.000 0.996 18 S HN 0.519 nan 8.310 nan 0.000 0.487 19 P HA 0.006 nan 4.420 nan 0.000 0.234 19 P C -0.309 177.104 177.300 0.188 0.000 1.167 19 P CA 0.525 63.633 63.100 0.014 0.000 0.763 19 P CB 0.002 31.717 31.700 0.025 0.000 0.835 20 Y N 0.704 121.044 120.300 0.067 0.000 2.480 20 Y HA 0.402 4.953 4.550 0.000 0.000 0.323 20 Y C 1.209 177.092 175.900 -0.029 0.000 1.267 20 Y CA -2.539 55.595 58.100 0.056 0.000 1.336 20 Y CB 0.247 38.815 38.460 0.180 0.000 1.361 20 Y HN -0.263 nan 8.280 nan 0.000 0.518 21 K N 0.944 121.381 120.400 0.061 0.000 2.234 21 K HA 0.144 4.464 4.320 0.000 0.000 0.282 21 K C 0.517 176.920 176.600 -0.327 0.000 1.039 21 K CA 0.198 56.400 56.287 -0.141 0.000 0.928 21 K CB 0.620 32.987 32.500 -0.222 0.000 1.039 21 K HN 0.761 nan 8.250 nan 0.000 0.470 22 Q N 2.038 121.692 119.800 -0.244 0.000 2.306 22 Q HA -0.240 4.101 4.340 0.000 0.000 0.179 22 Q C -0.756 175.201 176.000 -0.071 0.000 2.892 22 Q CA 1.813 57.456 55.803 -0.267 0.000 0.250 22 Q CB -0.761 27.653 28.738 -0.540 0.000 0.245 22 Q HN 0.691 nan 8.270 nan 0.000 0.415 23 W N 2.593 123.972 121.300 0.132 0.000 2.218 23 W HA 0.324 4.984 4.660 0.000 0.000 0.326 23 W C 0.850 177.435 176.519 0.111 0.000 1.276 23 W CA 0.548 57.981 57.345 0.146 0.000 1.210 23 W CB -0.176 29.421 29.460 0.228 0.000 1.143 23 W HN 0.294 nan 8.180 nan 0.000 0.563 24 T N 1.208 115.951 114.554 0.316 0.000 2.824 24 T HA 0.817 5.167 4.350 0.000 0.000 0.277 24 T C 0.146 174.937 174.700 0.151 0.000 0.975 24 T CA -0.754 61.450 62.100 0.174 0.000 0.966 24 T CB 1.828 70.774 68.868 0.130 0.000 1.054 24 T HN 0.524 nan 8.240 nan 0.000 0.533 25 R N -0.999 119.539 120.500 0.062 0.000 2.781 25 R HA 0.700 5.040 4.340 0.000 0.000 0.268 25 R C -0.325 175.993 176.300 0.029 0.000 1.047 25 R CA -1.405 54.710 56.100 0.026 0.000 0.925 25 R CB 0.742 30.997 30.300 -0.073 0.000 1.246 25 R HN 0.820 nan 8.270 nan 0.000 0.456 26 G N 0.080 108.893 108.800 0.022 0.000 2.425 26 G HA2 0.304 4.265 3.960 0.000 0.000 0.302 26 G HA3 0.304 4.265 3.960 0.000 0.000 0.302 26 G C -1.187 173.760 174.900 0.078 0.000 1.159 26 G CA -0.484 44.648 45.100 0.053 0.000 0.865 26 G HN 0.505 nan 8.290 nan 0.000 0.515 27 Y N 1.386 121.686 120.300 0.000 0.000 2.597 27 Y HA 0.191 4.742 4.550 0.000 0.000 0.336 27 Y C 1.560 177.466 175.900 0.009 0.000 1.216 27 Y CA 0.713 58.828 58.100 0.025 0.000 1.463 27 Y CB 0.406 38.883 38.460 0.028 0.000 1.303 27 Y HN 0.709 nan 8.280 nan 0.000 0.576 28 M N 0.827 120.013 119.600 -0.690 0.000 2.949 28 M HA -0.300 4.180 4.480 0.000 0.000 0.194 28 M C -0.180 175.983 176.300 -0.228 0.000 0.618 28 M CA 1.135 56.114 55.300 -0.534 0.000 0.742 28 M CB -1.166 31.154 32.600 -0.467 0.000 2.662 28 M HN 0.702 nan 8.290 nan 0.000 0.291 29 E N 2.904 123.021 120.200 -0.139 0.000 2.398 29 E HA 0.178 4.528 4.350 0.000 0.000 0.263 29 E C -1.881 174.674 176.600 -0.074 0.000 1.046 29 E CA -1.285 55.066 56.400 -0.082 0.000 0.908 29 E CB 0.332 29.999 29.700 -0.055 0.000 0.963 29 E HN 0.180 nan 8.360 nan 0.000 0.431 30 P HA 0.003 nan 4.420 nan 0.000 0.271 30 P C 0.499 177.785 177.300 -0.024 0.000 1.216 30 P CA 0.279 63.360 63.100 -0.031 0.000 0.776 30 P CB 0.897 32.591 31.700 -0.011 0.000 0.881 31 G N 1.763 110.550 108.800 -0.021 0.000 2.175 31 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 31 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 31 G C 0.223 175.099 174.900 -0.040 0.000 0.982 31 G CA -0.385 44.707 45.100 -0.014 0.000 0.641 31 G HN 0.591 nan 8.290 nan 0.000 0.527 32 N N 0.263 118.931 118.700 -0.054 0.000 2.525 32 N HA 0.548 5.288 4.740 0.000 0.000 0.271 32 N C 0.363 175.861 175.510 -0.019 0.000 1.194 32 N CA -0.086 52.934 53.050 -0.049 0.000 0.964 32 N CB 0.716 39.179 38.487 -0.040 0.000 1.126 32 N HN 0.330 nan 8.380 nan 0.000 0.452 33 I N 1.163 121.728 120.570 -0.008 0.000 2.331 33 I HA 0.488 4.658 4.170 0.000 0.000 0.292 33 I C 0.905 177.032 176.117 0.017 0.000 0.998 33 I CA -0.083 61.219 61.300 0.004 0.000 1.267 33 I CB 0.819 38.822 38.000 0.004 0.000 1.386 33 I HN 0.581 nan 8.210 nan 0.000 0.476 34 G N 4.832 113.645 108.800 0.021 0.000 2.459 34 G HA2 -0.150 3.811 3.960 0.000 0.000 0.685 34 G HA3 -0.150 3.811 3.960 0.000 0.000 0.685 34 G C -0.688 174.245 174.900 0.055 0.000 1.303 34 G CA -0.837 44.283 45.100 0.032 0.000 0.907 34 G HN 0.547 nan 8.290 nan 0.000 0.632 35 N N 0.141 118.877 118.700 0.061 0.000 2.282 35 N HA 0.416 5.156 4.740 0.000 0.000 0.240 35 N C 0.794 176.387 175.510 0.138 0.000 1.182 35 N CA 0.717 53.827 53.050 0.101 0.000 0.874 35 N CB 1.230 39.753 38.487 0.061 0.000 1.126 35 N HN 1.015 nan 8.380 nan 0.000 0.516 36 G N -0.370 108.493 108.800 0.103 0.000 3.211 36 G HA2 0.630 4.591 3.960 0.000 0.000 0.262 36 G HA3 0.630 4.591 3.960 0.000 0.000 0.262 36 G C -1.597 173.333 174.900 0.049 0.000 1.352 36 G CA -0.510 44.558 45.100 -0.053 0.000 1.004 36 G HN 0.100 nan 8.290 nan 0.000 0.559 37 Y N -2.715 117.528 120.300 -0.096 0.000 2.597 37 Y HA 0.754 5.304 4.550 0.000 0.000 0.340 37 Y C -1.012 174.838 175.900 -0.083 0.000 1.097 37 Y CA -1.720 56.309 58.100 -0.119 0.000 1.037 37 Y CB 1.236 39.437 38.460 -0.432 0.000 1.305 37 Y HN 0.427 nan 8.280 nan 0.000 0.463 38 V N 1.783 121.826 119.914 0.214 0.000 2.628 38 V HA 0.773 4.893 4.120 0.000 0.000 0.306 38 V C -0.241 175.929 176.094 0.128 0.000 1.045 38 V CA -0.342 62.041 62.300 0.138 0.000 0.905 38 V CB 1.687 33.558 31.823 0.079 0.000 0.997 38 V HN 1.049 nan 8.190 nan 0.000 0.436 39 T N 1.847 116.459 114.554 0.097 0.000 2.864 39 T HA 0.902 5.252 4.350 0.000 0.000 0.289 39 T C -0.315 174.404 174.700 0.031 0.000 1.082 39 T CA 0.158 62.283 62.100 0.043 0.000 1.009 39 T CB 1.951 70.833 68.868 0.023 0.000 1.234 39 T HN 1.177 nan 8.240 nan 0.000 0.526 40 G N 0.595 109.403 108.800 0.014 0.000 2.608 40 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 40 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 40 G C -2.336 172.565 174.900 0.003 0.000 1.425 40 G CA -0.673 44.435 45.100 0.012 0.000 0.787 40 G HN 0.679 nan 8.290 nan 0.000 0.484 41 L N 0.962 122.186 121.223 0.002 0.000 2.319 41 L HA 0.600 4.940 4.340 0.000 0.000 0.281 41 L C 0.110 176.976 176.870 -0.006 0.000 1.005 41 L CA -0.487 54.352 54.840 -0.003 0.000 0.828 41 L CB 1.798 43.856 42.059 -0.000 0.000 1.227 41 L HN 0.475 nan 8.230 nan 0.000 0.415 42 K N 3.323 123.715 120.400 -0.014 0.000 2.376 42 K HA 0.784 5.104 4.320 0.000 0.000 0.257 42 K C -1.539 175.047 176.600 -0.024 0.000 0.939 42 K CA -0.595 55.679 56.287 -0.022 0.000 0.809 42 K CB 1.897 34.375 32.500 -0.037 0.000 1.121 42 K HN 0.387 nan 8.250 nan 0.000 0.425 43 V N 0.765 120.667 119.914 -0.021 0.000 2.482 43 V HA 0.598 4.718 4.120 0.000 0.000 0.295 43 V C -0.927 175.154 176.094 -0.022 0.000 1.026 43 V CA -0.838 61.451 62.300 -0.019 0.000 0.856 43 V CB 1.615 33.432 31.823 -0.009 0.000 1.001 43 V HN 0.725 nan 8.190 nan 0.000 0.424 44 D N 2.391 122.773 120.400 -0.031 0.000 2.602 44 D HA 0.880 5.521 4.640 0.000 0.000 0.236 44 D C -0.584 175.698 176.300 -0.028 0.000 1.209 44 D CA -0.102 53.880 54.000 -0.030 0.000 0.831 44 D CB 2.879 43.653 40.800 -0.043 0.000 1.478 44 D HN 1.024 nan 8.370 nan 0.000 0.438 45 A N -0.089 122.720 122.820 -0.018 0.000 2.602 45 A HA 0.901 5.221 4.320 0.000 0.000 0.290 45 A C -0.742 176.839 177.584 -0.005 0.000 1.114 45 A CA -0.224 51.808 52.037 -0.008 0.000 0.683 45 A CB 2.152 21.153 19.000 0.001 0.000 1.281 45 A HN 0.582 nan 8.150 nan 0.000 0.416 46 G N -2.123 106.678 108.800 0.002 0.000 2.687 46 G HA2 0.766 4.726 3.960 0.000 0.000 0.291 46 G HA3 0.766 4.726 3.960 0.000 0.000 0.291 46 G C -1.297 173.609 174.900 0.009 0.000 1.420 46 G CA 0.218 45.320 45.100 0.004 0.000 0.796 46 G HN 2.003 nan 8.290 nan 0.000 0.485 47 V N -1.132 118.787 119.914 0.008 0.000 2.334 47 V HA 0.879 4.999 4.120 0.000 0.000 0.281 47 V C 0.382 176.482 176.094 0.011 0.000 1.016 47 V CA -0.346 61.960 62.300 0.009 0.000 0.832 47 V CB 0.724 32.552 31.823 0.008 0.000 0.999 47 V HN 1.454 nan 8.190 nan 0.000 0.439 48 R N 3.237 123.744 120.500 0.013 0.000 2.639 48 R HA 0.520 4.860 4.340 0.000 0.000 0.273 48 R C -0.259 176.049 176.300 0.013 0.000 1.732 48 R CA -0.438 55.670 56.100 0.014 0.000 1.586 48 R CB -0.639 29.672 30.300 0.018 0.000 1.263 48 R HN 0.898 nan 8.270 nan 0.000 0.615 49 D N 3.230 123.636 120.400 0.010 0.000 4.812 49 D HA 0.092 4.732 4.640 0.000 0.000 0.206 49 D C 1.028 177.333 176.300 0.009 0.000 1.283 49 D CA 1.953 55.958 54.000 0.009 0.000 0.795 49 D CB -0.411 40.394 40.800 0.008 0.000 1.274 49 D HN 1.057 nan 8.370 nan 0.000 0.710 50 K N 0.136 120.540 120.400 0.008 0.000 3.713 50 K HA 0.196 4.517 4.320 0.000 0.000 0.509 50 K C 0.510 177.114 176.600 0.006 0.000 2.332 50 K CA 1.312 57.603 56.287 0.007 0.000 1.730 50 K CB -1.279 31.224 32.500 0.005 0.000 1.106 50 K HN 1.195 nan 8.250 nan 0.000 0.356 51 S N 0.678 116.381 115.700 0.005 0.000 2.815 51 S HA 0.678 5.149 4.470 0.000 0.000 0.296 51 S C -1.381 173.221 174.600 0.003 0.000 1.224 51 S CA 0.061 58.264 58.200 0.004 0.000 0.938 51 S CB 0.697 63.900 63.200 0.006 0.000 1.285 51 S HN 1.196 nan 8.310 nan 0.000 0.549 52 D N 2.773 123.174 120.400 0.002 0.000 2.396 52 D HA 0.315 4.955 4.640 0.000 0.000 0.225 52 D C -0.694 175.606 176.300 -0.001 0.000 1.121 52 D CA -0.339 53.661 54.000 0.001 0.000 0.853 52 D CB -0.272 40.528 40.800 0.001 0.000 1.043 52 D HN 0.513 nan 8.370 nan 0.000 0.500 53 N N 1.884 120.583 118.700 -0.002 0.000 3.482 53 N HA -0.340 4.401 4.740 0.000 0.000 0.311 53 N C 1.393 176.899 175.510 -0.006 0.000 1.681 53 N CA 1.267 54.315 53.050 -0.004 0.000 2.665 53 N CB -0.692 37.792 38.487 -0.004 0.000 0.631 53 N HN 0.852 nan 8.380 nan 0.000 0.807 54 N N 1.070 119.765 118.700 -0.008 0.000 0.985 54 N HA -0.351 4.389 4.740 0.000 0.000 0.145 54 N C 1.757 177.257 175.510 -0.016 0.000 0.432 54 N CA 3.269 56.312 53.050 -0.013 0.000 0.880 54 N CB -1.142 37.336 38.487 -0.015 0.000 1.568 54 N HN 0.537 nan 8.380 nan 0.000 0.553 55 V N 0.443 120.343 119.914 -0.023 0.000 2.285 55 V HA -0.385 3.735 4.120 0.000 0.000 0.259 55 V C 2.580 178.660 176.094 -0.023 0.000 1.088 55 V CA 3.100 65.382 62.300 -0.030 0.000 1.098 55 V CB -0.874 30.931 31.823 -0.028 0.000 0.738 55 V HN 0.646 nan 8.190 nan 0.000 0.461 56 L N 0.415 121.629 121.223 -0.014 0.000 1.994 56 L HA -0.192 4.148 4.340 0.000 0.000 0.208 56 L C 2.482 179.352 176.870 0.001 0.000 1.071 56 L CA 2.267 57.104 54.840 -0.006 0.000 0.745 56 L CB -1.309 40.748 42.059 -0.003 0.000 0.892 56 L HN 0.606 nan 8.230 nan 0.000 0.431 57 D N 0.104 120.504 120.400 0.001 0.000 2.178 57 D HA -0.139 4.501 4.640 0.000 0.000 0.201 57 D C 2.019 178.326 176.300 0.011 0.000 0.980 57 D CA 1.266 55.270 54.000 0.007 0.000 0.842 57 D CB -0.781 40.022 40.800 0.005 0.000 0.948 57 D HN 0.250 nan 8.370 nan 0.000 0.472 58 G N 1.207 110.008 108.800 0.001 0.000 2.552 58 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 58 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 58 G C 1.767 176.679 174.900 0.020 0.000 1.240 58 G CA 1.206 46.305 45.100 -0.001 0.000 0.796 58 G HN 0.352 nan 8.290 nan 0.000 0.568 59 I N 0.447 121.014 120.570 -0.005 0.000 2.178 59 I HA -0.319 3.852 4.170 0.000 0.000 0.243 59 I C 2.811 178.982 176.117 0.089 0.000 1.019 59 I CA 1.508 62.825 61.300 0.028 0.000 1.294 59 I CB -0.321 37.680 38.000 0.003 0.000 0.996 59 I HN 0.091 nan 8.210 nan 0.000 0.415 60 V N 0.555 120.503 119.914 0.056 0.000 2.427 60 V HA -0.242 3.878 4.120 0.000 0.000 0.248 60 V C 2.462 178.596 176.094 0.067 0.000 1.051 60 V CA 2.070 64.403 62.300 0.054 0.000 1.048 60 V CB -0.825 31.018 31.823 0.033 0.000 0.666 60 V HN 0.611 nan 8.190 nan 0.000 0.456 61 S N -0.834 114.911 115.700 0.075 0.000 2.402 61 S HA -0.240 4.230 4.470 0.000 0.000 0.229 61 S C 1.941 176.607 174.600 0.110 0.000 1.021 61 S CA 1.327 59.571 58.200 0.075 0.000 0.974 61 S CB -0.716 62.524 63.200 0.066 0.000 0.800 61 S HN 0.535 nan 8.310 nan 0.000 0.484 62 Y N 2.825 123.114 120.300 -0.019 0.000 2.030 62 Y HA -0.183 4.367 4.550 0.000 0.000 0.274 62 Y C 2.173 178.051 175.900 -0.037 0.000 1.153 62 Y CA 1.773 59.856 58.100 -0.028 0.000 1.115 62 Y CB -1.134 37.309 38.460 -0.029 0.000 0.969 62 Y HN 0.195 nan 8.280 nan 0.000 0.488 63 D N -0.808 119.625 120.400 0.056 0.000 2.149 63 D HA -0.215 4.425 4.640 0.000 0.000 0.194 63 D C 2.254 178.508 176.300 -0.077 0.000 1.001 63 D CA 1.659 55.634 54.000 -0.041 0.000 0.849 63 D CB -0.087 40.721 40.800 0.014 0.000 0.939 63 D HN 0.253 nan 8.370 nan 0.000 0.449 64 R N 0.129 120.610 120.500 -0.031 0.000 2.105 64 R HA -0.078 4.263 4.340 0.000 0.000 0.239 64 R C 2.152 178.415 176.300 -0.062 0.000 1.135 64 R CA 1.285 57.368 56.100 -0.027 0.000 0.967 64 R CB -0.602 29.697 30.300 -0.002 0.000 0.861 64 R HN 0.210 nan 8.270 nan 0.000 0.442 65 A N 1.420 124.175 122.820 -0.108 0.000 1.930 65 A HA -0.090 4.230 4.320 0.000 0.000 0.215 65 A C 1.995 179.459 177.584 -0.200 0.000 1.176 65 A CA 0.709 52.663 52.037 -0.137 0.000 0.632 65 A CB -0.173 18.735 19.000 -0.153 0.000 0.819 65 A HN 0.305 nan 8.150 nan 0.000 0.445 66 E N -0.158 119.859 120.200 -0.305 0.000 2.085 66 E HA -0.167 4.184 4.350 0.000 0.000 0.194 66 E C 1.743 178.162 176.600 -0.303 0.000 0.994 66 E CA 1.698 57.896 56.400 -0.337 0.000 0.801 66 E CB -0.357 29.112 29.700 -0.386 0.000 0.743 66 E HN 0.772 nan 8.360 nan 0.000 0.453 67 T N -1.197 113.231 114.554 -0.210 0.000 3.188 67 T HA 0.151 4.501 4.350 0.000 0.000 0.250 67 T C 0.377 175.101 174.700 0.039 0.000 1.077 67 T CA -0.297 61.761 62.100 -0.070 0.000 0.967 67 T CB 0.171 69.072 68.868 0.055 0.000 1.006 67 T HN -0.212 nan 8.240 nan 0.000 0.552 68 K N 1.691 122.078 120.400 -0.021 0.000 2.183 68 K HA 0.461 4.782 4.320 0.000 0.000 0.274 68 K C 0.584 177.192 176.600 0.013 0.000 1.009 68 K CA -0.320 55.970 56.287 0.005 0.000 0.888 68 K CB 0.348 32.837 32.500 -0.017 0.000 1.078 68 K HN 0.091 nan 8.250 nan 0.000 0.459 69 N N 1.327 120.049 118.700 0.037 0.000 1.258 69 N HA -0.307 4.433 4.740 0.000 0.000 0.141 69 N C -1.028 174.520 175.510 0.064 0.000 0.811 69 N CA 1.786 54.859 53.050 0.039 0.000 0.960 69 N CB -1.348 37.148 38.487 0.016 0.000 1.205 69 N HN 0.729 nan 8.380 nan 0.000 0.527 70 A N 0.813 123.660 122.820 0.045 0.000 2.524 70 A HA 0.113 4.434 4.320 0.000 0.000 0.271 70 A C -0.202 177.428 177.584 0.078 0.000 1.097 70 A CA 0.273 52.348 52.037 0.062 0.000 0.791 70 A CB -1.108 17.910 19.000 0.029 0.000 1.028 70 A HN 0.448 nan 8.150 nan 0.000 0.518 71 Y N 3.872 124.171 120.300 -0.002 0.000 2.587 71 Y HA 0.322 4.872 4.550 0.000 0.000 0.344 71 Y C 0.755 176.649 175.900 -0.011 0.000 1.061 71 Y CA 0.190 58.286 58.100 -0.007 0.000 1.370 71 Y CB 0.305 38.771 38.460 0.010 0.000 1.163 71 Y HN 0.679 nan 8.280 nan 0.000 0.527 72 I N 3.738 124.017 120.570 -0.486 0.000 3.176 72 I HA 0.542 4.712 4.170 0.000 0.000 0.339 72 I C 0.551 176.323 176.117 -0.575 0.000 1.505 72 I CA -0.575 60.506 61.300 -0.364 0.000 0.969 72 I CB 0.182 38.060 38.000 -0.203 0.000 1.636 72 I HN 0.631 nan 8.210 nan 0.000 0.523 73 G N 0.962 109.039 108.800 -1.205 0.000 2.467 73 G HA2 0.375 4.335 3.960 0.000 0.000 0.257 73 G HA3 0.375 4.335 3.960 0.000 0.000 0.257 73 G C 0.126 174.847 174.900 -0.298 0.000 1.227 73 G CA -0.112 44.529 45.100 -0.764 0.000 0.835 73 G HN 0.652 nan 8.290 nan 0.000 0.556 74 Q N -1.384 118.325 119.800 -0.152 0.000 2.481 74 Q HA -0.187 4.154 4.340 0.000 0.000 0.283 74 Q C -0.457 175.494 176.000 -0.083 0.000 1.292 74 Q CA 0.227 55.984 55.803 -0.077 0.000 0.819 74 Q CB -1.476 27.239 28.738 -0.039 0.000 1.202 74 Q HN 0.408 nan 8.270 nan 0.000 0.446 75 I N 0.530 121.049 120.570 -0.084 0.000 2.648 75 I HA 0.243 4.413 4.170 0.000 0.000 0.304 75 I C 0.163 176.261 176.117 -0.032 0.000 1.009 75 I CA -0.559 60.702 61.300 -0.065 0.000 1.114 75 I CB 1.737 39.686 38.000 -0.085 0.000 1.293 75 I HN 0.031 nan 8.210 nan 0.000 0.449 76 N N 5.223 123.911 118.700 -0.020 0.000 2.949 76 N HA 0.356 5.096 4.740 0.000 0.000 0.243 76 N C -0.496 175.016 175.510 0.003 0.000 1.113 76 N CA -0.423 52.624 53.050 -0.005 0.000 0.980 76 N CB 0.398 38.880 38.487 -0.008 0.000 1.256 76 N HN 0.510 nan 8.380 nan 0.000 0.508 77 M N 1.431 121.042 119.600 0.018 0.000 2.269 77 M HA 0.084 4.565 4.480 0.000 0.000 0.350 77 M C -0.646 175.666 176.300 0.020 0.000 1.429 77 M CA 0.756 56.072 55.300 0.027 0.000 1.063 77 M CB 0.184 32.826 32.600 0.070 0.000 1.841 77 M HN 0.263 nan 8.290 nan 0.000 0.455 78 T N 3.727 118.288 114.554 0.012 0.000 2.908 78 T HA 0.563 4.913 4.350 0.000 0.000 0.290 78 T C -0.645 174.058 174.700 0.005 0.000 1.034 78 T CA -0.767 61.336 62.100 0.006 0.000 1.010 78 T CB 1.791 70.660 68.868 0.002 0.000 1.068 78 T HN 0.684 nan 8.240 nan 0.000 0.481 79 T N 1.943 116.498 114.554 0.001 0.000 2.855 79 T HA 0.753 5.103 4.350 0.000 0.000 0.281 79 T C -0.472 174.225 174.700 -0.006 0.000 1.007 79 T CA -0.631 61.469 62.100 -0.001 0.000 1.009 79 T CB 1.461 70.329 68.868 0.000 0.000 0.983 79 T HN 0.811 nan 8.240 nan 0.000 0.455 80 A N 2.182 124.994 122.820 -0.012 0.000 2.380 80 A HA 0.968 5.288 4.320 0.000 0.000 0.315 80 A C -0.197 177.377 177.584 -0.016 0.000 1.101 80 A CA -0.683 51.344 52.037 -0.016 0.000 0.771 80 A CB 1.331 20.312 19.000 -0.031 0.000 1.287 80 A HN 1.081 nan 8.150 nan 0.000 0.436 81 S N 0.000 115.692 115.700 -0.013 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.194 58.200 -0.010 0.000 0.000 81 S CB 0.000 63.196 63.200 -0.007 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000