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 1ec2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.767 120.575 119.800 0.014 0.000 2.341 2 Q HA 0.631 4.973 4.340 0.003 0.000 0.268 2 Q C -1.056 174.954 176.000 0.017 0.000 1.013 2 Q CA -0.608 55.203 55.803 0.013 0.000 0.798 2 Q CB 0.903 29.654 28.738 0.021 0.000 1.253 2 Q HN 0.360 nan 8.270 nan 0.000 0.457 3 I N 4.054 124.628 120.570 0.005 0.000 2.339 3 I HA 0.252 4.424 4.170 0.003 0.000 0.290 3 I C 0.625 176.738 176.117 -0.006 0.000 0.994 3 I CA -0.673 60.631 61.300 0.007 0.000 1.191 3 I CB 1.659 39.657 38.000 -0.005 0.000 1.343 3 I HN 0.663 nan 8.210 nan 0.000 0.458 4 T N 3.744 118.306 114.554 0.015 0.000 2.816 4 T HA 0.452 4.804 4.350 0.003 0.000 0.282 4 T C 0.448 175.094 174.700 -0.090 0.000 0.993 4 T CA -0.596 61.480 62.100 -0.041 0.000 0.994 4 T CB 1.270 70.182 68.868 0.075 0.000 1.025 4 T HN 0.485 nan 8.240 nan 0.000 0.529 5 L N 0.070 121.138 121.223 -0.260 0.000 2.965 5 L HA 0.330 4.672 4.340 0.003 0.000 0.254 5 L C 1.130 177.884 176.870 -0.192 0.000 1.220 5 L CA -0.599 54.115 54.840 -0.209 0.000 1.023 5 L CB -0.322 41.599 42.059 -0.230 0.000 1.355 5 L HN 0.768 nan 8.230 nan 0.000 0.545 6 W N 0.625 121.919 121.300 -0.010 0.000 2.374 6 W HA -0.090 4.572 4.660 0.003 0.000 0.288 6 W C 1.063 177.575 176.519 -0.011 0.000 1.218 6 W CA 0.183 57.522 57.345 -0.010 0.000 1.245 6 W CB 0.045 29.501 29.460 -0.007 0.000 1.126 6 W HN 0.203 nan 8.180 nan 0.000 0.545 7 Q N -1.013 118.898 119.800 0.185 0.000 2.416 7 Q HA 0.376 4.718 4.340 0.003 0.000 0.279 7 Q C -0.305 175.723 176.000 0.047 0.000 1.101 7 Q CA -0.972 54.893 55.803 0.103 0.000 0.830 7 Q CB 1.117 29.911 28.738 0.093 0.000 1.402 7 Q HN -0.130 nan 8.270 nan 0.000 0.445 8 R N 2.084 122.601 120.500 0.028 0.000 2.538 8 R HA 0.077 4.419 4.340 0.003 0.000 0.282 8 R C -1.873 174.431 176.300 0.006 0.000 1.009 8 R CA -0.862 55.242 56.100 0.007 0.000 1.063 8 R CB -0.079 30.224 30.300 0.004 0.000 0.945 8 R HN 0.377 nan 8.270 nan 0.000 0.414 9 P HA 0.047 nan 4.420 nan 0.000 0.237 9 P C -0.731 176.565 177.300 -0.006 0.000 1.788 9 P CA 0.243 63.339 63.100 -0.007 0.000 1.061 9 P CB 0.115 31.803 31.700 -0.020 0.000 1.967 10 L N 3.051 124.274 121.223 0.001 0.000 2.312 10 L HA 0.501 4.843 4.340 0.003 0.000 0.281 10 L C 0.839 177.709 176.870 0.001 0.000 1.070 10 L CA -0.795 54.044 54.840 -0.000 0.000 0.805 10 L CB 1.585 43.645 42.059 0.002 0.000 1.174 10 L HN 0.120 nan 8.230 nan 0.000 0.434 11 V N -0.836 119.077 119.914 -0.001 0.000 3.130 11 V HA 0.593 4.715 4.120 0.003 0.000 0.310 11 V C -0.187 175.909 176.094 0.002 0.000 1.158 11 V CA -0.666 61.635 62.300 0.001 0.000 1.029 11 V CB 1.885 33.706 31.823 -0.003 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 4.219 118.777 114.554 0.007 0.000 2.856 12 T HA 0.710 5.062 4.350 0.003 0.000 0.292 12 T C -0.028 174.677 174.700 0.008 0.000 0.980 12 T CA 0.075 62.179 62.100 0.006 0.000 1.091 12 T CB 0.583 69.456 68.868 0.009 0.000 0.936 12 T HN 0.963 nan 8.240 nan 0.000 0.503 13 I N -0.395 120.178 120.570 0.004 0.000 2.892 13 I HA 0.768 4.940 4.170 0.003 0.000 0.306 13 I C -0.770 175.348 176.117 0.001 0.000 1.078 13 I CA -1.302 60.001 61.300 0.005 0.000 1.032 13 I CB 2.340 40.340 38.000 -0.000 0.000 1.229 13 I HN 0.363 nan 8.210 nan 0.000 0.435 14 K N 5.093 125.495 120.400 0.003 0.000 2.413 14 K HA 0.705 5.027 4.320 0.003 0.000 0.257 14 K C -1.784 174.812 176.600 -0.007 0.000 0.946 14 K CA -0.704 55.582 56.287 -0.002 0.000 0.823 14 K CB 2.142 34.643 32.500 0.001 0.000 1.109 14 K HN 0.823 nan 8.250 nan 0.000 0.427 15 I N 2.877 123.437 120.570 -0.017 0.000 2.610 15 I HA 0.339 4.511 4.170 0.003 0.000 0.289 15 I C 0.215 176.311 176.117 -0.035 0.000 1.163 15 I CA 0.079 61.363 61.300 -0.026 0.000 1.044 15 I CB 1.648 39.627 38.000 -0.035 0.000 1.251 15 I HN 0.879 nan 8.210 nan 0.000 0.424 16 G N 4.638 113.417 108.800 -0.035 0.000 2.249 16 G HA2 -0.140 3.822 3.960 0.003 0.000 0.273 16 G HA3 -0.140 3.822 3.960 0.003 0.000 0.273 16 G C 1.061 175.945 174.900 -0.027 0.000 1.036 16 G CA 0.499 45.577 45.100 -0.038 0.000 0.824 16 G HN 2.119 nan 8.290 nan 0.000 0.504 17 G N -2.040 106.748 108.800 -0.019 0.000 2.184 17 G HA2 -0.263 3.698 3.960 0.003 0.000 0.264 17 G HA3 -0.263 3.698 3.960 0.003 0.000 0.264 17 G C 0.287 175.178 174.900 -0.015 0.000 0.975 17 G CA 1.187 46.279 45.100 -0.014 0.000 0.642 17 G HN 1.222 nan 8.290 nan 0.000 0.536 18 Q N -0.691 119.097 119.800 -0.019 0.000 2.245 18 Q HA 0.717 5.059 4.340 0.003 0.000 0.256 18 Q C -0.662 175.329 176.000 -0.015 0.000 0.942 18 Q CA -0.945 54.847 55.803 -0.019 0.000 0.896 18 Q CB 2.174 30.897 28.738 -0.025 0.000 1.272 18 Q HN 0.156 nan 8.270 nan 0.000 0.442 19 L N 2.526 123.742 121.223 -0.012 0.000 2.275 19 L HA 0.415 4.756 4.340 0.003 0.000 0.288 19 L C -0.688 176.177 176.870 -0.010 0.000 1.046 19 L CA 0.386 55.221 54.840 -0.008 0.000 0.805 19 L CB 0.884 42.940 42.059 -0.005 0.000 1.193 19 L HN 0.509 nan 8.230 nan 0.000 0.426 20 K N 2.485 122.880 120.400 -0.009 0.000 2.509 20 K HA 0.443 4.765 4.320 0.003 0.000 0.266 20 K C -1.332 175.263 176.600 -0.007 0.000 0.987 20 K CA -0.893 55.388 56.287 -0.010 0.000 0.868 20 K CB 2.432 34.922 32.500 -0.016 0.000 1.421 20 K HN 0.470 nan 8.250 nan 0.000 0.444 21 E N 0.877 121.073 120.200 -0.007 0.000 2.175 21 E HA 0.585 4.936 4.350 0.003 0.000 0.278 21 E C -1.592 175.004 176.600 -0.008 0.000 0.969 21 E CA -0.580 55.817 56.400 -0.005 0.000 0.796 21 E CB 1.430 31.127 29.700 -0.004 0.000 1.104 21 E HN 0.620 nan 8.360 nan 0.000 0.395 22 A N 3.807 126.623 122.820 -0.007 0.000 2.556 22 A HA 0.530 4.852 4.320 0.003 0.000 0.294 22 A C -1.814 175.764 177.584 -0.010 0.000 1.091 22 A CA -0.775 51.256 52.037 -0.009 0.000 0.704 22 A CB 1.353 20.347 19.000 -0.010 0.000 1.300 22 A HN 0.559 nan 8.150 nan 0.000 0.406 23 L N 1.331 122.547 121.223 -0.012 0.000 2.275 23 L HA 0.540 4.882 4.340 0.003 0.000 0.288 23 L C -0.732 176.127 176.870 -0.018 0.000 1.046 23 L CA -0.271 54.560 54.840 -0.014 0.000 0.805 23 L CB 0.774 42.823 42.059 -0.016 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.095 126.306 121.223 -0.020 0.000 2.407 24 L HA 0.250 4.592 4.340 0.003 0.000 0.282 24 L C -0.365 176.489 176.870 -0.026 0.000 1.110 24 L CA 0.011 54.837 54.840 -0.024 0.000 0.863 24 L CB 0.193 42.235 42.059 -0.028 0.000 1.207 24 L HN 0.578 nan 8.230 nan 0.000 0.454 25 D N 2.116 122.501 120.400 -0.025 0.000 2.464 25 D HA 0.096 4.738 4.640 0.003 0.000 0.243 25 D C 1.237 177.521 176.300 -0.026 0.000 1.104 25 D CA -0.333 53.650 54.000 -0.027 0.000 0.883 25 D CB 1.485 42.269 40.800 -0.026 0.000 1.050 25 D HN 0.580 nan 8.370 nan 0.000 0.524 26 T N -0.270 114.267 114.554 -0.029 0.000 3.007 26 T HA 0.001 4.353 4.350 0.003 0.000 0.270 26 T C 1.648 176.333 174.700 -0.025 0.000 1.107 26 T CA 0.695 62.780 62.100 -0.025 0.000 1.118 26 T CB 0.086 68.939 68.868 -0.025 0.000 0.889 26 T HN 0.291 nan 8.240 nan 0.000 0.506 27 G N 0.526 109.308 108.800 -0.031 0.000 2.985 27 G HA2 0.508 4.470 3.960 0.003 0.000 0.209 27 G HA3 0.508 4.470 3.960 0.003 0.000 0.209 27 G C 0.413 175.294 174.900 -0.032 0.000 1.165 27 G CA 0.019 45.100 45.100 -0.033 0.000 0.776 27 G HN 0.811 nan 8.290 nan 0.000 0.541 28 A N 0.391 123.194 122.820 -0.028 0.000 2.271 28 A HA 0.545 4.867 4.320 0.003 0.000 0.317 28 A C 0.561 178.135 177.584 -0.017 0.000 1.245 28 A CA -0.497 51.524 52.037 -0.026 0.000 0.857 28 A CB 0.931 19.917 19.000 -0.025 0.000 1.175 28 A HN 0.027 nan 8.150 nan 0.000 0.512 29 D N 0.885 121.276 120.400 -0.014 0.000 2.183 29 D HA -0.029 4.613 4.640 0.003 0.000 0.203 29 D C 0.063 176.365 176.300 0.002 0.000 0.969 29 D CA 1.499 55.497 54.000 -0.004 0.000 0.842 29 D CB 0.297 41.097 40.800 -0.000 0.000 0.957 29 D HN 0.620 nan 8.370 nan 0.000 0.484 30 D N -0.687 119.714 120.400 0.001 0.000 2.414 30 D HA 0.272 4.914 4.640 0.003 0.000 0.241 30 D C -0.369 175.935 176.300 0.007 0.000 1.008 30 D CA -0.332 53.674 54.000 0.010 0.000 1.001 30 D CB 1.643 42.454 40.800 0.019 0.000 1.277 30 D HN -0.269 nan 8.370 nan 0.000 0.538 31 T N 0.529 115.092 114.554 0.015 0.000 2.767 31 T HA 0.411 4.763 4.350 0.003 0.000 0.284 31 T C -0.547 174.162 174.700 0.016 0.000 0.973 31 T CA -0.493 61.613 62.100 0.011 0.000 0.996 31 T CB 1.076 69.953 68.868 0.014 0.000 0.927 31 T HN 0.119 nan 8.240 nan 0.000 0.456 32 V N 6.531 126.448 119.914 0.006 0.000 2.577 32 V HA 0.671 4.793 4.120 0.003 0.000 0.303 32 V C -1.296 174.796 176.094 -0.004 0.000 1.042 32 V CA -0.755 61.548 62.300 0.006 0.000 0.872 32 V CB 1.063 32.887 31.823 0.002 0.000 0.998 32 V HN 0.775 nan 8.190 nan 0.000 0.423 33 L N 4.537 125.756 121.223 -0.006 0.000 2.319 33 L HA 0.649 4.991 4.340 0.003 0.000 0.267 33 L C 0.281 177.137 176.870 -0.022 0.000 1.011 33 L CA -0.954 53.876 54.840 -0.018 0.000 0.818 33 L CB 2.042 44.084 42.059 -0.028 0.000 1.316 33 L HN 0.593 nan 8.230 nan 0.000 0.432 34 E N 0.440 120.624 120.200 -0.026 0.000 2.438 34 E HA -0.041 4.311 4.350 0.003 0.000 0.261 34 E C -0.480 176.097 176.600 -0.037 0.000 1.103 34 E CA -0.112 56.271 56.400 -0.028 0.000 0.959 34 E CB 0.411 30.096 29.700 -0.026 0.000 0.958 34 E HN 0.332 nan 8.360 nan 0.000 0.447 35 E N 2.154 122.330 120.200 -0.038 0.000 2.558 35 E HA -0.022 4.330 4.350 0.003 0.000 0.255 35 E C -0.589 175.978 176.600 -0.055 0.000 0.968 35 E CA 0.841 57.212 56.400 -0.050 0.000 0.939 35 E CB 0.084 29.756 29.700 -0.046 0.000 0.921 35 E HN 0.413 nan 8.360 nan 0.000 0.477 36 M N 1.062 120.618 119.600 -0.074 0.000 2.833 36 M HA 0.426 4.908 4.480 0.003 0.000 0.270 36 M C -1.149 175.086 176.300 -0.109 0.000 1.209 36 M CA -0.985 54.266 55.300 -0.082 0.000 0.826 36 M CB 1.562 34.110 32.600 -0.087 0.000 1.657 36 M HN 0.287 nan 8.290 nan 0.000 0.492 37 S N 1.343 116.983 115.700 -0.100 0.000 2.480 37 S HA 0.829 5.301 4.470 0.003 0.000 0.286 37 S C -0.821 173.672 174.600 -0.178 0.000 1.180 37 S CA -0.679 57.459 58.200 -0.104 0.000 1.075 37 S CB 0.905 64.079 63.200 -0.044 0.000 0.996 37 S HN 0.686 nan 8.310 nan 0.000 0.487 38 L N 3.069 124.118 121.223 -0.291 0.000 2.354 38 L HA 0.655 4.997 4.340 0.003 0.000 0.264 38 L C -2.180 174.602 176.870 -0.146 0.000 1.008 38 L CA -2.320 52.275 54.840 -0.409 0.000 0.819 38 L CB 2.459 43.892 42.059 -1.043 0.000 1.339 38 L HN 0.576 nan 8.230 nan 0.000 0.420 39 P HA 0.485 nan 4.420 nan 0.000 0.281 39 P C -0.188 177.241 177.300 0.215 0.000 1.249 39 P CA 0.121 63.275 63.100 0.090 0.000 0.810 39 P CB 1.641 33.368 31.700 0.045 0.000 1.008 40 G N 0.408 109.344 108.800 0.227 0.000 2.655 40 G HA2 -0.099 3.863 3.960 0.003 0.000 0.680 40 G HA3 -0.099 3.863 3.960 0.003 0.000 0.680 40 G C -0.793 174.274 174.900 0.278 0.000 1.302 40 G CA -0.782 44.457 45.100 0.231 0.000 0.872 40 G HN 0.820 nan 8.290 nan 0.000 0.540 41 R N 0.003 120.582 120.500 0.131 0.000 2.560 41 R HA 0.583 4.925 4.340 0.003 0.000 0.270 41 R C 0.060 176.316 176.300 -0.075 0.000 1.074 41 R CA -0.002 56.085 56.100 -0.022 0.000 1.140 41 R CB 0.528 30.763 30.300 -0.108 0.000 1.073 41 R HN 1.016 nan 8.270 nan 0.000 0.527 42 W N 1.467 122.584 121.300 -0.307 0.000 3.029 42 W HA 0.520 5.182 4.660 0.003 0.000 0.339 42 W C -1.493 174.864 176.519 -0.270 0.000 1.198 42 W CA -1.036 56.001 57.345 -0.515 0.000 1.148 42 W CB 0.699 29.538 29.460 -1.036 0.000 1.451 42 W HN 0.343 nan 8.180 nan 0.000 0.564 43 K N 1.377 121.822 120.400 0.075 0.000 2.378 43 K HA 0.464 4.786 4.320 0.003 0.000 0.252 43 K C -2.662 174.099 176.600 0.268 0.000 0.931 43 K CA -1.749 54.556 56.287 0.030 0.000 0.794 43 K CB 2.671 35.161 32.500 -0.017 0.000 1.181 43 K HN -0.083 nan 8.250 nan 0.000 0.425 44 P HA 0.128 nan 4.420 nan 0.000 0.272 44 P C -1.214 176.169 177.300 0.139 0.000 1.223 44 P CA -0.311 62.951 63.100 0.271 0.000 0.784 44 P CB 0.659 32.493 31.700 0.224 0.000 0.923 45 K N 1.675 122.145 120.400 0.117 0.000 2.568 45 K HA 0.516 4.838 4.320 0.003 0.000 0.273 45 K C -1.570 175.088 176.600 0.097 0.000 0.951 45 K CA -0.667 55.675 56.287 0.091 0.000 0.854 45 K CB 1.260 33.813 32.500 0.088 0.000 1.424 45 K HN 0.293 nan 8.250 nan 0.000 0.427 46 M N 4.870 124.538 119.600 0.113 0.000 2.311 46 M HA 0.451 4.933 4.480 0.003 0.000 0.325 46 M C -0.395 176.070 176.300 0.276 0.000 1.061 46 M CA -0.739 54.668 55.300 0.178 0.000 0.957 46 M CB 1.008 33.682 32.600 0.124 0.000 1.646 46 M HN 0.576 nan 8.290 nan 0.000 0.434 47 I N -0.281 120.445 120.570 0.261 0.000 2.569 47 I HA 0.966 5.137 4.170 0.003 0.000 0.296 47 I C -0.010 176.050 176.117 -0.096 0.000 1.028 47 I CA -0.827 60.553 61.300 0.135 0.000 1.082 47 I CB 2.210 40.233 38.000 0.038 0.000 1.264 47 I HN 0.633 nan 8.210 nan 0.000 0.429 48 G N 2.362 110.831 108.800 -0.551 0.000 2.432 48 G HA2 0.811 4.773 3.960 0.003 0.000 0.331 48 G HA3 0.811 4.773 3.960 0.003 0.000 0.331 48 G C -0.621 173.951 174.900 -0.546 0.000 1.170 48 G CA -0.587 43.793 45.100 -1.200 0.000 0.943 48 G HN 1.119 nan 8.290 nan 0.000 0.483 49 G N -0.594 107.946 108.800 -0.433 0.000 2.731 49 G HA2 0.434 4.396 3.960 0.003 0.000 0.309 49 G HA3 0.434 4.396 3.960 0.003 0.000 0.309 49 G C -0.973 173.820 174.900 -0.178 0.000 1.273 49 G CA -0.832 44.129 45.100 -0.231 0.000 0.798 49 G HN 0.541 nan 8.290 nan 0.000 0.509 50 I N 1.853 122.357 120.570 -0.110 0.000 2.587 50 I HA 0.333 4.505 4.170 0.003 0.000 0.284 50 I C 1.603 177.682 176.117 -0.063 0.000 1.134 50 I CA 2.053 63.309 61.300 -0.074 0.000 1.410 50 I CB 0.038 38.006 38.000 -0.053 0.000 1.392 50 I HN 1.447 nan 8.210 nan 0.000 0.545 51 G N 4.144 112.916 108.800 -0.045 0.000 2.195 51 G HA2 -0.000 3.962 3.960 0.003 0.000 0.224 51 G HA3 -0.000 3.962 3.960 0.003 0.000 0.224 51 G C 0.536 175.432 174.900 -0.006 0.000 0.990 51 G CA -0.012 45.075 45.100 -0.022 0.000 0.639 51 G HN 1.534 nan 8.290 nan 0.000 0.514 52 G N -1.303 107.474 108.800 -0.039 0.000 2.306 52 G HA2 0.411 4.373 3.960 0.003 0.000 0.262 52 G HA3 0.411 4.373 3.960 0.003 0.000 0.262 52 G C -0.632 174.227 174.900 -0.068 0.000 1.263 52 G CA -0.167 44.953 45.100 0.034 0.000 1.088 52 G HN 1.073 nan 8.290 nan 0.000 0.489 53 F N 0.702 120.653 119.950 0.002 0.000 2.470 53 F HA 0.828 5.355 4.527 -0.000 0.000 0.329 53 F C 1.021 176.823 175.800 0.003 0.000 1.072 53 F CA -0.433 57.569 58.000 0.003 0.000 0.989 53 F CB 1.814 40.817 39.000 0.005 0.000 1.193 53 F HN 0.640 nan 8.300 nan 0.000 0.481 54 I N -0.745 119.938 120.570 0.188 0.000 2.828 54 I HA 0.568 4.740 4.170 0.003 0.000 0.302 54 I C -1.138 175.045 176.117 0.110 0.000 1.101 54 I CA -1.176 60.188 61.300 0.108 0.000 1.031 54 I CB 2.234 40.262 38.000 0.048 0.000 1.231 54 I HN 0.476 nan 8.210 nan 0.000 0.427 55 K N 4.321 124.765 120.400 0.073 0.000 2.201 55 K HA 0.683 5.005 4.320 0.003 0.000 0.278 55 K C -0.837 175.783 176.600 0.033 0.000 1.027 55 K CA -0.550 55.773 56.287 0.061 0.000 0.909 55 K CB 1.445 33.973 32.500 0.047 0.000 1.062 55 K HN 0.690 nan 8.250 nan 0.000 0.465 56 V N 0.603 120.539 119.914 0.037 0.000 3.130 56 V HA 0.621 4.743 4.120 0.003 0.000 0.310 56 V C -1.003 175.088 176.094 -0.004 0.000 1.158 56 V CA -1.269 61.035 62.300 0.007 0.000 1.029 56 V CB 1.822 33.664 31.823 0.030 0.000 1.057 56 V HN 0.770 nan 8.190 nan 0.000 0.436 57 R N 1.585 122.045 120.500 -0.067 0.000 2.294 57 R HA 0.472 4.814 4.340 0.003 0.000 0.319 57 R C -0.686 175.630 176.300 0.026 0.000 0.984 57 R CA -0.444 55.580 56.100 -0.126 0.000 0.861 57 R CB 1.846 31.802 30.300 -0.574 0.000 1.104 57 R HN 0.901 nan 8.270 nan 0.000 0.451 58 Q N 3.331 123.169 119.800 0.062 0.000 2.303 58 Q HA 0.225 4.566 4.340 0.003 0.000 0.257 58 Q C -1.497 174.502 176.000 -0.002 0.000 0.941 58 Q CA -0.412 55.440 55.803 0.082 0.000 0.931 58 Q CB 0.787 29.575 28.738 0.083 0.000 1.215 58 Q HN 0.498 nan 8.270 nan 0.000 0.437 59 Y N 2.243 122.613 120.300 0.117 0.000 2.376 59 Y HA 0.336 4.888 4.550 0.003 0.000 0.340 59 Y C -0.267 175.677 175.900 0.074 0.000 0.965 59 Y CA -0.865 57.304 58.100 0.114 0.000 1.078 59 Y CB 1.692 40.207 38.460 0.091 0.000 1.193 59 Y HN 0.593 nan 8.280 nan 0.000 0.452 60 D N 1.824 122.342 120.400 0.198 0.000 2.326 60 D HA 0.217 4.859 4.640 0.003 0.000 0.251 60 D C -0.390 175.978 176.300 0.114 0.000 1.023 60 D CA -0.462 53.613 54.000 0.125 0.000 0.966 60 D CB 1.348 42.196 40.800 0.080 0.000 1.156 60 D HN 0.572 nan 8.370 nan 0.000 0.494 61 Q N -0.308 119.539 119.800 0.079 0.000 2.451 61 Q HA -0.162 4.180 4.340 0.003 0.000 0.305 61 Q C -0.644 175.393 176.000 0.060 0.000 1.345 61 Q CA 0.449 56.288 55.803 0.061 0.000 0.854 61 Q CB -0.801 27.969 28.738 0.054 0.000 1.162 61 Q HN 0.333 nan 8.270 nan 0.000 0.440 62 I N 0.905 121.511 120.570 0.060 0.000 2.385 62 I HA 0.261 4.433 4.170 0.003 0.000 0.294 62 I C 0.311 176.442 176.117 0.023 0.000 0.988 62 I CA -0.887 60.436 61.300 0.038 0.000 1.265 62 I CB 1.054 39.070 38.000 0.027 0.000 1.388 62 I HN 0.182 nan 8.210 nan 0.000 0.480 63 L N 8.286 129.517 121.223 0.013 0.000 2.305 63 L HA 0.546 4.888 4.340 0.003 0.000 0.281 63 L C -0.578 176.296 176.870 0.005 0.000 1.085 63 L CA 0.392 55.239 54.840 0.012 0.000 0.813 63 L CB 0.400 42.465 42.059 0.010 0.000 1.157 63 L HN 0.384 nan 8.230 nan 0.000 0.436 64 I N 4.112 124.689 120.570 0.011 0.000 2.686 64 I HA 0.375 4.546 4.170 0.003 0.000 0.295 64 I C -0.702 175.427 176.117 0.020 0.000 1.114 64 I CA -0.686 60.619 61.300 0.009 0.000 1.038 64 I CB 2.274 40.278 38.000 0.007 0.000 1.238 64 I HN 0.560 nan 8.210 nan 0.000 0.420 65 E N 6.140 126.352 120.200 0.020 0.000 2.133 65 E HA 0.538 4.889 4.350 0.003 0.000 0.274 65 E C -1.058 175.566 176.600 0.040 0.000 0.930 65 E CA -0.507 55.914 56.400 0.035 0.000 0.770 65 E CB 2.403 32.119 29.700 0.026 0.000 1.104 65 E HN 0.392 nan 8.360 nan 0.000 0.403 66 I N 2.622 123.230 120.570 0.064 0.000 2.405 66 I HA 0.154 4.326 4.170 0.003 0.000 0.280 66 I C -0.251 175.920 176.117 0.091 0.000 1.027 66 I CA -0.751 60.578 61.300 0.048 0.000 1.161 66 I CB 1.017 39.026 38.000 0.014 0.000 1.300 66 I HN 0.695 nan 8.210 nan 0.000 0.463 67 C N 5.268 124.616 119.300 0.079 0.000 4.056 67 C HA -0.152 4.310 4.460 0.003 0.000 0.302 67 C C 1.693 176.813 174.990 0.217 0.000 1.356 67 C CA 0.627 59.713 59.018 0.113 0.000 2.074 67 C CB -2.487 25.302 27.740 0.082 0.000 1.328 67 C HN 1.289 nan 8.230 nan 0.000 0.684 68 G N -0.938 107.938 108.800 0.125 0.000 2.396 68 G HA2 -0.274 3.688 3.960 0.003 0.000 0.242 68 G HA3 -0.274 3.688 3.960 0.003 0.000 0.242 68 G C -0.215 174.696 174.900 0.019 0.000 1.069 68 G CA 0.687 45.820 45.100 0.054 0.000 0.633 68 G HN 0.905 nan 8.290 nan 0.000 0.517 69 H N 1.929 121.000 119.070 0.002 0.000 2.819 69 H HA 0.561 5.119 4.556 0.003 0.000 0.303 69 H C 0.642 175.971 175.328 0.002 0.000 1.058 69 H CA 0.254 56.303 56.048 0.002 0.000 1.471 69 H CB 0.730 30.494 29.762 0.003 0.000 1.480 69 H HN 0.344 nan 8.280 nan 0.000 0.517 70 K N 2.067 122.517 120.400 0.084 0.000 2.174 70 K HA 0.697 5.019 4.320 0.003 0.000 0.275 70 K C -0.474 176.162 176.600 0.059 0.000 1.015 70 K CA -0.628 55.692 56.287 0.054 0.000 0.933 70 K CB 1.355 33.869 32.500 0.024 0.000 1.025 70 K HN 0.684 nan 8.250 nan 0.000 0.463 71 A N 2.880 125.727 122.820 0.045 0.000 2.549 71 A HA 0.643 4.965 4.320 0.003 0.000 0.297 71 A C -1.447 176.155 177.584 0.029 0.000 1.061 71 A CA -0.760 51.300 52.037 0.038 0.000 0.690 71 A CB 0.820 19.842 19.000 0.037 0.000 1.287 71 A HN 0.519 nan 8.150 nan 0.000 0.402 72 I N 0.771 121.357 120.570 0.027 0.000 2.530 72 I HA 0.853 5.025 4.170 0.003 0.000 0.297 72 I C 0.721 176.856 176.117 0.029 0.000 1.011 72 I CA 0.309 61.625 61.300 0.027 0.000 1.107 72 I CB 2.108 40.124 38.000 0.026 0.000 1.285 72 I HN 1.182 nan 8.210 nan 0.000 0.436 73 G N 2.262 111.083 108.800 0.034 0.000 2.320 73 G HA2 0.352 4.314 3.960 0.003 0.000 0.296 73 G HA3 0.352 4.314 3.960 0.003 0.000 0.296 73 G C -1.355 173.576 174.900 0.052 0.000 1.306 73 G CA -0.735 44.388 45.100 0.039 0.000 0.836 73 G HN 0.434 nan 8.290 nan 0.000 0.517 74 T N 0.104 114.691 114.554 0.056 0.000 2.884 74 T HA 0.526 4.878 4.350 0.003 0.000 0.298 74 T C -0.109 174.636 174.700 0.076 0.000 0.998 74 T CA 0.033 62.179 62.100 0.076 0.000 1.124 74 T CB 1.291 70.200 68.868 0.069 0.000 0.931 74 T HN 0.672 nan 8.240 nan 0.000 0.531 75 V N 4.568 124.547 119.914 0.108 0.000 2.638 75 V HA 0.465 4.587 4.120 0.003 0.000 0.306 75 V C -0.402 175.779 176.094 0.144 0.000 1.052 75 V CA -0.906 61.450 62.300 0.093 0.000 0.885 75 V CB 1.813 33.670 31.823 0.057 0.000 0.999 75 V HN 0.697 nan 8.190 nan 0.000 0.424 76 L N 4.599 125.882 121.223 0.099 0.000 2.317 76 L HA 0.736 5.078 4.340 0.003 0.000 0.281 76 L C -0.719 176.197 176.870 0.077 0.000 1.024 76 L CA -0.867 54.036 54.840 0.106 0.000 0.810 76 L CB 1.933 44.033 42.059 0.068 0.000 1.240 76 L HN 0.332 nan 8.230 nan 0.000 0.427 77 V N 1.725 121.691 119.914 0.087 0.000 2.495 77 V HA 0.938 5.060 4.120 0.003 0.000 0.298 77 V C 0.330 176.418 176.094 -0.010 0.000 1.031 77 V CA -0.235 62.082 62.300 0.028 0.000 0.871 77 V CB 1.405 33.248 31.823 0.033 0.000 0.988 77 V HN 1.003 nan 8.190 nan 0.000 0.432 78 G N 4.597 113.385 108.800 -0.020 0.000 2.489 78 G HA2 0.477 4.439 3.960 0.003 0.000 0.305 78 G HA3 0.477 4.439 3.960 0.003 0.000 0.305 78 G C -3.068 171.819 174.900 -0.022 0.000 1.311 78 G CA -0.549 44.535 45.100 -0.026 0.000 0.813 78 G HN 0.400 nan 8.290 nan 0.000 0.480 79 P HA 0.159 nan 4.420 nan 0.000 0.238 79 P C 0.201 177.495 177.300 -0.010 0.000 1.714 79 P CA 0.363 63.456 63.100 -0.013 0.000 0.908 79 P CB -0.233 31.462 31.700 -0.008 0.000 1.893 80 T N 2.030 116.577 114.554 -0.012 0.000 2.856 80 T HA 0.263 4.615 4.350 0.003 0.000 0.292 80 T C -0.941 173.751 174.700 -0.014 0.000 0.980 80 T CA -1.886 60.206 62.100 -0.013 0.000 1.091 80 T CB 0.700 69.559 68.868 -0.014 0.000 0.936 80 T HN 0.087 nan 8.240 nan 0.000 0.503 81 P HA 0.111 nan 4.420 nan 0.000 0.226 81 P C 0.162 177.454 177.300 -0.013 0.000 1.153 81 P CA 0.391 63.483 63.100 -0.013 0.000 0.777 81 P CB 0.262 31.955 31.700 -0.012 0.000 0.794 82 V N -0.175 119.730 119.914 -0.015 0.000 3.048 82 V HA 0.337 4.459 4.120 0.003 0.000 0.303 82 V C -1.445 174.640 176.094 -0.015 0.000 1.214 82 V CA -1.109 61.183 62.300 -0.014 0.000 0.984 82 V CB 2.272 34.087 31.823 -0.014 0.000 1.054 82 V HN -0.167 nan 8.190 nan 0.000 0.430 83 N N 5.271 123.962 118.700 -0.014 0.000 2.475 83 N HA 0.363 5.105 4.740 0.003 0.000 0.267 83 N C -0.793 174.709 175.510 -0.014 0.000 1.169 83 N CA -0.021 53.021 53.050 -0.015 0.000 0.947 83 N CB 0.960 39.438 38.487 -0.015 0.000 1.061 83 N HN 0.481 nan 8.380 nan 0.000 0.466 84 I N 3.725 124.287 120.570 -0.014 0.000 2.389 84 I HA 0.325 4.496 4.170 0.003 0.000 0.288 84 I C 0.020 176.131 176.117 -0.011 0.000 0.999 84 I CA -0.653 60.639 61.300 -0.014 0.000 1.129 84 I CB 1.373 39.363 38.000 -0.017 0.000 1.288 84 I HN 0.205 nan 8.210 nan 0.000 0.444 85 I N 5.695 126.258 120.570 -0.012 0.000 2.307 85 I HA 0.370 4.542 4.170 0.003 0.000 0.289 85 I C 0.935 177.045 176.117 -0.012 0.000 1.021 85 I CA -0.049 61.245 61.300 -0.010 0.000 1.224 85 I CB 0.734 38.727 38.000 -0.013 0.000 1.376 85 I HN 0.593 nan 8.210 nan 0.000 0.470 86 G N 5.841 114.637 108.800 -0.007 0.000 2.537 86 G HA2 0.351 4.313 3.960 0.003 0.000 0.297 86 G HA3 0.351 4.313 3.960 0.003 0.000 0.297 86 G C 0.931 175.827 174.900 -0.006 0.000 1.310 86 G CA -0.498 44.598 45.100 -0.008 0.000 1.027 86 G HN 0.572 nan 8.290 nan 0.000 0.505 87 R N 0.167 120.664 120.500 -0.006 0.000 2.127 87 R HA -0.137 4.205 4.340 0.003 0.000 0.238 87 R C 2.382 178.683 176.300 0.001 0.000 1.134 87 R CA 1.429 57.527 56.100 -0.004 0.000 0.975 87 R CB -0.223 30.075 30.300 -0.003 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.276 119.980 118.700 0.006 0.000 2.272 88 N HA -0.196 4.546 4.740 0.003 0.000 0.185 88 N C 1.475 176.992 175.510 0.011 0.000 1.014 88 N CA 1.457 54.514 53.050 0.011 0.000 0.870 88 N CB -0.177 38.321 38.487 0.017 0.000 0.975 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.362 120.866 121.223 0.008 0.000 2.537 89 L HA 0.230 4.572 4.340 0.003 0.000 0.224 89 L C 2.397 179.266 176.870 -0.002 0.000 1.065 89 L CA -0.029 54.816 54.840 0.007 0.000 0.860 89 L CB -0.102 41.961 42.059 0.008 0.000 1.086 89 L HN -0.021 nan 8.230 nan 0.000 0.482 90 L N 0.357 121.575 121.223 -0.009 0.000 2.079 90 L HA -0.194 4.148 4.340 0.003 0.000 0.210 90 L C 2.836 179.695 176.870 -0.018 0.000 1.081 90 L CA 2.034 56.862 54.840 -0.020 0.000 0.752 90 L CB -0.942 41.105 42.059 -0.020 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.679 110.871 114.554 -0.007 0.000 2.788 91 T HA -0.203 4.149 4.350 0.003 0.000 0.268 91 T C 1.835 176.537 174.700 0.003 0.000 1.044 91 T CA 0.758 62.857 62.100 -0.002 0.000 1.139 91 T CB -0.255 68.615 68.868 0.004 0.000 0.867 91 T HN 0.225 nan 8.240 nan 0.000 0.454 92 Q N 1.487 121.292 119.800 0.008 0.000 2.226 92 Q HA 0.047 4.388 4.340 0.003 0.000 0.204 92 Q C 2.376 178.393 176.000 0.028 0.000 0.975 92 Q CA 1.208 57.023 55.803 0.019 0.000 0.866 92 Q CB -0.547 28.205 28.738 0.023 0.000 0.915 92 Q HN 0.915 nan 8.270 nan 0.000 0.440 93 I N -4.307 116.266 120.570 0.005 0.000 3.875 93 I HA 0.383 4.555 4.170 0.003 0.000 0.329 93 I C 0.757 176.851 176.117 -0.038 0.000 1.295 93 I CA 0.458 61.752 61.300 -0.009 0.000 1.129 93 I CB -0.113 37.823 38.000 -0.108 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.742 110.533 108.800 -0.015 0.000 2.198 94 G HA2 -0.309 3.652 3.960 0.003 0.000 0.257 94 G HA3 -0.309 3.652 3.960 0.003 0.000 0.257 94 G C 0.193 175.073 174.900 -0.033 0.000 1.042 94 G CA 0.129 45.222 45.100 -0.012 0.000 0.791 94 G HN 0.629 nan 8.290 nan 0.000 0.502 95 C N 1.844 121.116 119.300 -0.046 0.000 2.585 95 C HA 0.823 5.285 4.460 0.003 0.000 0.406 95 C C 1.149 176.125 174.990 -0.023 0.000 1.312 95 C CA 0.759 59.749 59.018 -0.047 0.000 1.924 95 C CB -0.278 27.429 27.740 -0.055 0.000 2.578 95 C HN 1.150 nan 8.230 nan 0.000 0.580 96 T N 4.427 118.971 114.554 -0.017 0.000 2.906 96 T HA 0.621 4.973 4.350 0.003 0.000 0.295 96 T C -1.007 173.699 174.700 0.010 0.000 1.075 96 T CA -0.864 61.235 62.100 -0.002 0.000 1.005 96 T CB 1.333 70.200 68.868 -0.002 0.000 1.136 96 T HN 0.527 nan 8.240 nan 0.000 0.498 97 L N 2.152 123.394 121.223 0.032 0.000 2.295 97 L HA 0.667 5.009 4.340 0.003 0.000 0.285 97 L C -0.965 175.971 176.870 0.111 0.000 1.035 97 L CA -0.266 54.614 54.840 0.068 0.000 0.806 97 L CB 0.880 42.988 42.059 0.082 0.000 1.214 97 L HN 0.856 nan 8.230 nan 0.000 0.426 98 N N 4.439 123.221 118.700 0.136 0.000 2.235 98 N HA 0.812 5.554 4.740 0.003 0.000 0.293 98 N C -1.299 174.360 175.510 0.249 0.000 1.083 98 N CA -0.439 52.679 53.050 0.114 0.000 0.801 98 N CB 1.934 40.436 38.487 0.025 0.000 1.559 98 N HN 0.412 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574