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 3bhe_1_B 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.834 120.642 119.800 0.014 0.000 2.333 2 Q HA 0.554 4.906 4.340 0.020 0.000 0.268 2 Q C -1.034 174.974 176.000 0.013 0.000 1.007 2 Q CA -0.749 55.060 55.803 0.010 0.000 0.810 2 Q CB 0.910 29.657 28.738 0.015 0.000 1.264 2 Q HN 0.302 nan 8.270 nan 0.000 0.452 3 I N 3.320 123.892 120.570 0.003 0.000 2.330 3 I HA 0.201 4.383 4.170 0.020 0.000 0.289 3 I C 0.677 176.792 176.117 -0.005 0.000 1.001 3 I CA -0.409 60.894 61.300 0.005 0.000 1.193 3 I CB 0.977 38.975 38.000 -0.002 0.000 1.345 3 I HN 0.616 nan 8.210 nan 0.000 0.461 4 T N 6.038 120.600 114.554 0.013 0.000 2.903 4 T HA 0.286 4.648 4.350 0.020 0.000 0.314 4 T C 1.112 175.788 174.700 -0.041 0.000 1.078 4 T CA 0.165 62.261 62.100 -0.007 0.000 1.114 4 T CB 0.396 69.331 68.868 0.112 0.000 0.987 4 T HN 0.492 nan 8.240 nan 0.000 0.548 5 L N 3.045 124.174 121.223 -0.156 0.000 2.769 5 L HA 0.251 4.603 4.340 0.020 0.000 0.240 5 L C 1.425 178.236 176.870 -0.098 0.000 1.163 5 L CA -0.313 54.446 54.840 -0.135 0.000 0.962 5 L CB -0.036 41.913 42.059 -0.183 0.000 1.258 5 L HN 0.781 nan 8.230 nan 0.000 0.513 6 W N 0.954 122.247 121.300 -0.011 0.000 2.342 6 W HA -0.137 4.535 4.660 0.020 0.000 0.297 6 W C 1.197 177.709 176.519 -0.011 0.000 1.213 6 W CA 0.246 57.585 57.345 -0.011 0.000 1.251 6 W CB 0.117 29.573 29.460 -0.007 0.000 1.136 6 W HN 0.192 nan 8.180 nan 0.000 0.526 7 Q N -1.024 118.907 119.800 0.218 0.000 2.418 7 Q HA 0.359 4.710 4.340 0.020 0.000 0.276 7 Q C -0.208 175.829 176.000 0.061 0.000 1.081 7 Q CA -0.910 54.965 55.803 0.119 0.000 0.864 7 Q CB 0.793 29.590 28.738 0.097 0.000 1.384 7 Q HN -0.128 nan 8.270 nan 0.000 0.467 8 R N 1.998 122.521 120.500 0.038 0.000 2.585 8 R HA 0.068 4.420 4.340 0.020 0.000 0.275 8 R C -1.912 174.397 176.300 0.015 0.000 1.018 8 R CA -0.878 55.232 56.100 0.016 0.000 1.072 8 R CB -0.139 30.167 30.300 0.010 0.000 0.953 8 R HN 0.373 nan 8.270 nan 0.000 0.419 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.809 176.491 177.300 0.000 0.000 1.769 9 P CA 0.160 63.261 63.100 0.001 0.000 1.102 9 P CB 0.075 31.768 31.700 -0.011 0.000 1.937 10 L N 3.364 124.591 121.223 0.006 0.000 2.276 10 L HA 0.474 4.826 4.340 0.020 0.000 0.286 10 L C 0.914 177.788 176.870 0.006 0.000 1.061 10 L CA -0.787 54.055 54.840 0.004 0.000 0.807 10 L CB 1.437 43.500 42.059 0.006 0.000 1.177 10 L HN 0.118 nan 8.230 nan 0.000 0.429 11 V N -0.650 119.266 119.914 0.003 0.000 3.141 11 V HA 0.633 4.765 4.120 0.020 0.000 0.312 11 V C -0.051 176.046 176.094 0.005 0.000 1.157 11 V CA -0.642 61.661 62.300 0.006 0.000 1.041 11 V CB 1.946 33.771 31.823 0.004 0.000 1.071 11 V HN 0.603 nan 8.190 nan 0.000 0.441 12 T N 3.817 118.377 114.554 0.009 0.000 2.806 12 T HA 0.685 5.047 4.350 0.020 0.000 0.290 12 T C -0.026 174.680 174.700 0.009 0.000 0.966 12 T CA 0.082 62.187 62.100 0.007 0.000 1.060 12 T CB 0.469 69.342 68.868 0.009 0.000 0.927 12 T HN 0.903 nan 8.240 nan 0.000 0.485 13 I N -0.042 120.531 120.570 0.005 0.000 2.957 13 I HA 0.776 4.957 4.170 0.020 0.000 0.310 13 I C -0.621 175.498 176.117 0.003 0.000 1.063 13 I CA -1.304 60.000 61.300 0.006 0.000 1.033 13 I CB 2.179 40.180 38.000 0.002 0.000 1.230 13 I HN 0.387 nan 8.210 nan 0.000 0.447 14 K N 4.913 125.316 120.400 0.005 0.000 2.345 14 K HA 0.684 5.016 4.320 0.020 0.000 0.255 14 K C -1.831 174.766 176.600 -0.005 0.000 0.934 14 K CA -0.724 55.563 56.287 -0.001 0.000 0.801 14 K CB 2.479 34.980 32.500 0.002 0.000 1.137 14 K HN 0.871 nan 8.250 nan 0.000 0.424 15 I N 3.494 124.056 120.570 -0.013 0.000 2.582 15 I HA 0.510 4.692 4.170 0.020 0.000 0.292 15 I C 0.355 176.457 176.117 -0.024 0.000 1.066 15 I CA 0.292 61.580 61.300 -0.020 0.000 1.053 15 I CB 1.627 39.608 38.000 -0.031 0.000 1.241 15 I HN 0.979 nan 8.210 nan 0.000 0.421 16 G N 5.082 113.868 108.800 -0.023 0.000 2.622 16 G HA2 -0.294 3.678 3.960 0.020 0.000 0.307 16 G HA3 -0.294 3.678 3.960 0.020 0.000 0.307 16 G C 0.599 175.491 174.900 -0.014 0.000 1.226 16 G CA 0.270 45.358 45.100 -0.021 0.000 0.997 16 G HN 1.523 nan 8.290 nan 0.000 0.551 17 G N -0.336 108.456 108.800 -0.014 0.000 4.222 17 G HA2 0.528 4.500 3.960 0.020 0.000 0.301 17 G HA3 0.528 4.500 3.960 0.020 0.000 0.301 17 G C 0.169 175.062 174.900 -0.011 0.000 1.171 17 G CA 0.337 45.430 45.100 -0.010 0.000 0.937 17 G HN 0.551 nan 8.290 nan 0.000 0.557 18 Q N 0.535 120.327 119.800 -0.014 0.000 2.322 18 Q HA 0.497 4.849 4.340 0.020 0.000 0.265 18 Q C -1.234 174.758 176.000 -0.013 0.000 0.985 18 Q CA -0.592 55.202 55.803 -0.016 0.000 0.849 18 Q CB 2.774 31.498 28.738 -0.023 0.000 1.274 18 Q HN 0.119 nan 8.270 nan 0.000 0.449 19 L N 2.909 124.126 121.223 -0.010 0.000 2.307 19 L HA 0.497 4.849 4.340 0.020 0.000 0.284 19 L C -0.304 176.561 176.870 -0.008 0.000 1.023 19 L CA -0.011 54.825 54.840 -0.007 0.000 0.810 19 L CB 1.379 43.436 42.059 -0.003 0.000 1.231 19 L HN 0.413 nan 8.230 nan 0.000 0.423 20 K N 1.186 121.582 120.400 -0.007 0.000 2.509 20 K HA 0.471 4.803 4.320 0.020 0.000 0.266 20 K C -1.223 175.373 176.600 -0.005 0.000 0.987 20 K CA -0.965 55.316 56.287 -0.009 0.000 0.868 20 K CB 2.235 34.727 32.500 -0.014 0.000 1.421 20 K HN 0.441 nan 8.250 nan 0.000 0.444 21 E N 0.726 120.922 120.200 -0.006 0.000 2.313 21 E HA 0.514 4.876 4.350 0.020 0.000 0.276 21 E C -1.403 175.193 176.600 -0.006 0.000 1.031 21 E CA -0.428 55.969 56.400 -0.004 0.000 0.857 21 E CB 1.033 30.732 29.700 -0.003 0.000 1.040 21 E HN 0.579 nan 8.360 nan 0.000 0.408 22 A N 3.910 126.727 122.820 -0.005 0.000 2.572 22 A HA 0.472 4.804 4.320 0.020 0.000 0.295 22 A C -1.816 175.764 177.584 -0.007 0.000 1.072 22 A CA -0.784 51.249 52.037 -0.007 0.000 0.691 22 A CB 1.265 20.260 19.000 -0.008 0.000 1.291 22 A HN 0.562 nan 8.150 nan 0.000 0.404 23 L N 1.756 122.973 121.223 -0.009 0.000 2.264 23 L HA 0.519 4.871 4.340 0.020 0.000 0.289 23 L C -0.679 176.182 176.870 -0.014 0.000 1.044 23 L CA -0.216 54.617 54.840 -0.011 0.000 0.807 23 L CB 0.625 42.676 42.059 -0.013 0.000 1.192 23 L HN 0.579 nan 8.230 nan 0.000 0.425 24 L N 5.093 126.307 121.223 -0.015 0.000 2.407 24 L HA 0.260 4.612 4.340 0.020 0.000 0.282 24 L C -0.329 176.528 176.870 -0.021 0.000 1.110 24 L CA -0.004 54.825 54.840 -0.019 0.000 0.863 24 L CB 0.115 42.161 42.059 -0.023 0.000 1.207 24 L HN 0.565 nan 8.230 nan 0.000 0.454 25 D N 2.123 122.511 120.400 -0.020 0.000 2.454 25 D HA 0.109 4.761 4.640 0.020 0.000 0.247 25 D C 1.158 177.445 176.300 -0.021 0.000 1.129 25 D CA -0.413 53.574 54.000 -0.022 0.000 0.877 25 D CB 1.598 42.385 40.800 -0.022 0.000 1.082 25 D HN 0.566 nan 8.370 nan 0.000 0.537 26 T N -0.080 114.460 114.554 -0.022 0.000 3.035 26 T HA 0.037 4.399 4.350 0.020 0.000 0.268 26 T C 1.714 176.403 174.700 -0.018 0.000 1.109 26 T CA 0.702 62.791 62.100 -0.018 0.000 1.119 26 T CB 0.067 68.926 68.868 -0.016 0.000 0.900 26 T HN 0.305 nan 8.240 nan 0.000 0.503 27 G N 0.768 109.554 108.800 -0.023 0.000 2.813 27 G HA2 0.463 4.434 3.960 0.020 0.000 0.209 27 G HA3 0.463 4.434 3.960 0.020 0.000 0.209 27 G C 0.504 175.390 174.900 -0.024 0.000 1.150 27 G CA 0.066 45.151 45.100 -0.025 0.000 0.785 27 G HN 0.816 nan 8.290 nan 0.000 0.535 28 A N 0.520 123.328 122.820 -0.021 0.000 2.260 28 A HA 0.525 4.857 4.320 0.020 0.000 0.314 28 A C 0.704 178.281 177.584 -0.011 0.000 1.257 28 A CA -0.471 51.555 52.037 -0.019 0.000 0.871 28 A CB 0.817 19.805 19.000 -0.020 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 0.981 121.377 120.400 -0.007 0.000 2.117 29 D HA -0.063 4.589 4.640 0.020 0.000 0.197 29 D C -0.010 176.293 176.300 0.006 0.000 0.987 29 D CA 1.562 55.563 54.000 0.001 0.000 0.829 29 D CB 0.199 41.002 40.800 0.006 0.000 0.961 29 D HN 0.636 nan 8.370 nan 0.000 0.460 30 D N -0.350 120.053 120.400 0.006 0.000 2.350 30 D HA 0.235 4.887 4.640 0.020 0.000 0.238 30 D C -0.271 176.034 176.300 0.008 0.000 0.989 30 D CA -0.314 53.694 54.000 0.013 0.000 0.921 30 D CB 1.503 42.316 40.800 0.021 0.000 1.297 30 D HN -0.256 nan 8.370 nan 0.000 0.490 31 T N 0.623 115.186 114.554 0.014 0.000 2.780 31 T HA 0.372 4.734 4.350 0.020 0.000 0.294 31 T C -0.004 174.704 174.700 0.014 0.000 0.949 31 T CA -0.437 61.669 62.100 0.010 0.000 1.074 31 T CB 0.770 69.645 68.868 0.013 0.000 0.910 31 T HN 0.038 nan 8.240 nan 0.000 0.501 32 V N 5.764 125.680 119.914 0.003 0.000 2.409 32 V HA 0.462 4.594 4.120 0.020 0.000 0.291 32 V C -0.160 175.931 176.094 -0.006 0.000 1.020 32 V CA -0.843 61.458 62.300 0.002 0.000 0.848 32 V CB 1.258 33.078 31.823 -0.005 0.000 0.990 32 V HN 0.725 nan 8.190 nan 0.000 0.430 33 L N 4.082 125.300 121.223 -0.007 0.000 2.331 33 L HA 0.561 4.913 4.340 0.020 0.000 0.275 33 L C 0.761 177.615 176.870 -0.027 0.000 1.022 33 L CA -0.703 54.124 54.840 -0.020 0.000 0.812 33 L CB 1.807 43.847 42.059 -0.032 0.000 1.257 33 L HN 0.798 nan 8.230 nan 0.000 0.435 34 E N 1.051 121.234 120.200 -0.029 0.000 2.436 34 E HA -0.069 4.293 4.350 0.020 0.000 0.262 34 E C -0.372 176.202 176.600 -0.042 0.000 1.063 34 E CA -0.634 55.747 56.400 -0.031 0.000 0.944 34 E CB 0.629 30.312 29.700 -0.028 0.000 0.950 34 E HN 0.432 nan 8.360 nan 0.000 0.444 35 E N 2.680 122.855 120.200 -0.042 0.000 2.694 35 E HA -0.052 4.310 4.350 0.020 0.000 0.250 35 E C -0.419 176.146 176.600 -0.058 0.000 0.963 35 E CA 0.856 57.225 56.400 -0.052 0.000 0.949 35 E CB -0.042 29.631 29.700 -0.045 0.000 0.911 35 E HN 0.549 nan 8.360 nan 0.000 0.500 36 M N 1.293 120.845 119.600 -0.078 0.000 2.773 36 M HA 0.495 4.987 4.480 0.020 0.000 0.270 36 M C -1.174 175.057 176.300 -0.115 0.000 1.238 36 M CA -0.891 54.357 55.300 -0.087 0.000 0.832 36 M CB 1.708 34.251 32.600 -0.094 0.000 1.672 36 M HN 0.115 nan 8.290 nan 0.000 0.480 37 S N 1.724 117.363 115.700 -0.102 0.000 2.480 37 S HA 0.808 5.290 4.470 0.020 0.000 0.286 37 S C -0.679 173.817 174.600 -0.172 0.000 1.180 37 S CA -0.699 57.438 58.200 -0.106 0.000 1.075 37 S CB 0.818 63.989 63.200 -0.049 0.000 0.996 37 S HN 0.519 nan 8.310 nan 0.000 0.487 38 L N 3.624 124.685 121.223 -0.270 0.000 2.371 38 L HA 0.631 4.982 4.340 0.020 0.000 0.262 38 L C -2.153 174.658 176.870 -0.098 0.000 1.006 38 L CA -1.971 52.667 54.840 -0.337 0.000 0.818 38 L CB 2.009 43.585 42.059 -0.804 0.000 1.354 38 L HN 0.441 nan 8.230 nan 0.000 0.415 39 P HA 0.584 nan 4.420 nan 0.000 0.280 39 P C -0.179 177.264 177.300 0.238 0.000 1.272 39 P CA -0.054 63.115 63.100 0.115 0.000 0.819 39 P CB 1.385 33.123 31.700 0.063 0.000 1.122 40 G N 0.101 109.030 108.800 0.215 0.000 2.757 40 G HA2 -0.137 3.835 3.960 0.020 0.000 0.638 40 G HA3 -0.137 3.835 3.960 0.020 0.000 0.638 40 G C -0.700 174.353 174.900 0.255 0.000 1.344 40 G CA -0.754 44.472 45.100 0.211 0.000 0.855 40 G HN 0.740 nan 8.290 nan 0.000 0.537 41 R N -0.517 120.056 120.500 0.122 0.000 2.553 41 R HA 0.678 5.030 4.340 0.020 0.000 0.263 41 R C 0.374 176.635 176.300 -0.065 0.000 1.066 41 R CA 0.014 56.112 56.100 -0.005 0.000 1.135 41 R CB 0.879 31.109 30.300 -0.117 0.000 1.148 41 R HN 0.748 nan 8.270 nan 0.000 0.558 42 W N -0.272 120.840 121.300 -0.313 0.000 3.040 42 W HA 0.560 5.229 4.660 0.015 0.000 0.344 42 W C -1.346 175.028 176.519 -0.243 0.000 1.201 42 W CA -1.042 56.018 57.345 -0.475 0.000 1.119 42 W CB 0.534 29.493 29.460 -0.835 0.000 1.478 42 W HN 0.276 nan 8.180 nan 0.000 0.586 43 K N 1.887 122.340 120.400 0.089 0.000 2.316 43 K HA 0.414 4.746 4.320 0.020 0.000 0.251 43 K C -2.457 174.318 176.600 0.291 0.000 0.934 43 K CA -1.767 54.540 56.287 0.033 0.000 0.802 43 K CB 2.458 34.959 32.500 0.002 0.000 1.171 43 K HN -0.017 nan 8.250 nan 0.000 0.426 44 P HA 0.075 nan 4.420 nan 0.000 0.271 44 P C -1.180 176.221 177.300 0.170 0.000 1.216 44 P CA -0.090 63.201 63.100 0.318 0.000 0.776 44 P CB 0.895 32.716 31.700 0.200 0.000 0.881 45 K N 2.262 122.753 120.400 0.151 0.000 2.556 45 K HA 0.573 4.905 4.320 0.020 0.000 0.274 45 K C -1.188 175.479 176.600 0.111 0.000 0.966 45 K CA -0.755 55.598 56.287 0.109 0.000 0.865 45 K CB 1.614 34.175 32.500 0.100 0.000 1.444 45 K HN 0.303 nan 8.250 nan 0.000 0.433 46 M N 4.569 124.244 119.600 0.125 0.000 2.321 46 M HA 0.459 4.951 4.480 0.020 0.000 0.315 46 M C -0.664 175.812 176.300 0.294 0.000 1.052 46 M CA -0.717 54.699 55.300 0.195 0.000 0.936 46 M CB 1.184 33.875 32.600 0.150 0.000 1.639 46 M HN 0.625 nan 8.290 nan 0.000 0.433 47 I N -0.286 120.444 120.570 0.267 0.000 2.647 47 I HA 1.024 5.206 4.170 0.020 0.000 0.295 47 I C -0.282 175.723 176.117 -0.187 0.000 1.078 47 I CA -0.657 60.708 61.300 0.109 0.000 1.048 47 I CB 2.393 40.408 38.000 0.025 0.000 1.239 47 I HN 0.643 nan 8.210 nan 0.000 0.421 48 G N 2.330 110.718 108.800 -0.687 0.000 2.730 48 G HA2 0.880 4.852 3.960 0.020 0.000 0.289 48 G HA3 0.880 4.852 3.960 0.020 0.000 0.289 48 G C -0.926 173.583 174.900 -0.652 0.000 1.341 48 G CA -0.605 43.706 45.100 -1.314 0.000 0.932 48 G HN 1.136 nan 8.290 nan 0.000 0.481 49 G N -1.348 107.142 108.800 -0.518 0.000 2.570 49 G HA2 0.441 4.413 3.960 0.020 0.000 0.310 49 G HA3 0.441 4.413 3.960 0.020 0.000 0.310 49 G C -0.793 174.001 174.900 -0.177 0.000 1.266 49 G CA -0.969 43.973 45.100 -0.264 0.000 0.825 49 G HN 0.766 nan 8.290 nan 0.000 0.483 50 I N 1.937 122.445 120.570 -0.103 0.000 3.045 50 I HA 0.183 4.365 4.170 0.020 0.000 0.306 50 I C 1.626 177.711 176.117 -0.053 0.000 1.232 50 I CA 2.357 63.622 61.300 -0.059 0.000 1.415 50 I CB -0.091 37.882 38.000 -0.045 0.000 1.364 50 I HN 1.345 nan 8.210 nan 0.000 0.538 51 G N 3.479 112.262 108.800 -0.027 0.000 2.424 51 G HA2 0.031 4.003 3.960 0.020 0.000 0.207 51 G HA3 0.031 4.003 3.960 0.020 0.000 0.207 51 G C 0.441 175.350 174.900 0.015 0.000 1.061 51 G CA -0.332 44.762 45.100 -0.010 0.000 0.657 51 G HN 1.505 nan 8.290 nan 0.000 0.508 52 G N -1.019 107.770 108.800 -0.018 0.000 2.260 52 G HA2 0.478 4.450 3.960 0.020 0.000 0.250 52 G HA3 0.478 4.450 3.960 0.020 0.000 0.250 52 G C -1.163 173.696 174.900 -0.069 0.000 1.340 52 G CA -0.066 45.088 45.100 0.089 0.000 1.056 52 G HN 1.092 nan 8.290 nan 0.000 0.471 53 F N 0.705 120.657 119.950 0.004 0.000 2.546 53 F HA 0.803 5.342 4.527 0.019 0.000 0.320 53 F C 0.755 176.558 175.800 0.004 0.000 1.076 53 F CA -0.672 57.331 58.000 0.005 0.000 0.928 53 F CB 2.042 41.046 39.000 0.007 0.000 1.189 53 F HN 0.634 nan 8.300 nan 0.000 0.465 54 I N -0.406 120.253 120.570 0.148 0.000 2.740 54 I HA 0.535 4.717 4.170 0.020 0.000 0.303 54 I C -0.791 175.393 176.117 0.111 0.000 1.044 54 I CA -1.068 60.291 61.300 0.098 0.000 1.064 54 I CB 1.987 40.009 38.000 0.037 0.000 1.249 54 I HN 0.428 nan 8.210 nan 0.000 0.433 55 K N 4.751 125.197 120.400 0.077 0.000 2.297 55 K HA 0.529 4.861 4.320 0.020 0.000 0.286 55 K C -0.840 175.776 176.600 0.028 0.000 1.053 55 K CA -0.333 55.992 56.287 0.063 0.000 0.940 55 K CB 1.155 33.685 32.500 0.050 0.000 1.019 55 K HN 0.708 nan 8.250 nan 0.000 0.475 56 V N 1.211 121.145 119.914 0.032 0.000 3.102 56 V HA 0.633 4.764 4.120 0.020 0.000 0.312 56 V C -0.980 175.098 176.094 -0.027 0.000 1.135 56 V CA -1.288 61.009 62.300 -0.006 0.000 1.022 56 V CB 1.788 33.625 31.823 0.022 0.000 1.056 56 V HN 0.766 nan 8.190 nan 0.000 0.436 57 R N 1.462 121.901 120.500 -0.103 0.000 2.338 57 R HA 0.487 4.839 4.340 0.020 0.000 0.317 57 R C -0.713 175.597 176.300 0.018 0.000 0.968 57 R CA -0.471 55.524 56.100 -0.176 0.000 0.849 57 R CB 1.910 31.752 30.300 -0.764 0.000 1.128 57 R HN 0.879 nan 8.270 nan 0.000 0.448 58 Q N 3.575 123.424 119.800 0.082 0.000 2.349 58 Q HA 0.174 4.526 4.340 0.020 0.000 0.254 58 Q C -1.326 174.688 176.000 0.023 0.000 0.980 58 Q CA -0.330 55.530 55.803 0.095 0.000 0.924 58 Q CB 0.576 29.370 28.738 0.093 0.000 1.209 58 Q HN 0.489 nan 8.270 nan 0.000 0.445 59 Y N 2.147 122.511 120.300 0.107 0.000 2.361 59 Y HA 0.305 4.865 4.550 0.016 0.000 0.332 59 Y C 0.066 176.009 175.900 0.072 0.000 1.101 59 Y CA -0.633 57.530 58.100 0.105 0.000 1.137 59 Y CB 1.325 39.831 38.460 0.076 0.000 1.207 59 Y HN 0.564 nan 8.280 nan 0.000 0.463 60 D N 1.429 121.949 120.400 0.200 0.000 2.326 60 D HA 0.238 4.890 4.640 0.020 0.000 0.248 60 D C -0.484 175.888 176.300 0.120 0.000 1.001 60 D CA -0.542 53.535 54.000 0.129 0.000 0.961 60 D CB 1.440 42.289 40.800 0.082 0.000 1.183 60 D HN 0.457 nan 8.370 nan 0.000 0.502 61 Q N -0.305 119.545 119.800 0.083 0.000 2.463 61 Q HA -0.139 4.213 4.340 0.020 0.000 0.299 61 Q C -1.002 175.034 176.000 0.060 0.000 1.353 61 Q CA 0.506 56.347 55.803 0.063 0.000 0.828 61 Q CB -1.008 27.764 28.738 0.057 0.000 1.157 61 Q HN 0.336 nan 8.270 nan 0.000 0.436 62 I N 0.422 121.027 120.570 0.058 0.000 2.359 62 I HA 0.291 4.473 4.170 0.020 0.000 0.294 62 I C 0.651 176.781 176.117 0.022 0.000 0.987 62 I CA -0.871 60.449 61.300 0.035 0.000 1.225 62 I CB 1.252 39.267 38.000 0.025 0.000 1.366 62 I HN 0.273 nan 8.210 nan 0.000 0.466 63 L N 7.114 128.344 121.223 0.012 0.000 2.313 63 L HA 0.414 4.766 4.340 0.020 0.000 0.282 63 L C -0.506 176.368 176.870 0.006 0.000 1.092 63 L CA -0.073 54.774 54.840 0.011 0.000 0.831 63 L CB 0.350 42.414 42.059 0.009 0.000 1.159 63 L HN 0.412 nan 8.230 nan 0.000 0.442 64 I N 4.641 125.218 120.570 0.012 0.000 2.436 64 I HA 0.282 4.464 4.170 0.020 0.000 0.289 64 I C -0.369 175.761 176.117 0.020 0.000 1.010 64 I CA -0.614 60.691 61.300 0.009 0.000 1.098 64 I CB 2.117 40.120 38.000 0.006 0.000 1.266 64 I HN 0.573 nan 8.210 nan 0.000 0.434 65 E N 6.825 127.037 120.200 0.020 0.000 2.227 65 E HA 0.546 4.908 4.350 0.020 0.000 0.282 65 E C -1.292 175.331 176.600 0.040 0.000 1.015 65 E CA -0.480 55.941 56.400 0.034 0.000 0.823 65 E CB 1.268 30.982 29.700 0.024 0.000 1.081 65 E HN 0.475 nan 8.360 nan 0.000 0.396 66 I N 4.928 125.537 120.570 0.066 0.000 2.448 66 I HA 0.172 4.354 4.170 0.020 0.000 0.281 66 I C -0.415 175.764 176.117 0.104 0.000 1.027 66 I CA -0.705 60.629 61.300 0.056 0.000 1.111 66 I CB 1.260 39.274 38.000 0.024 0.000 1.236 66 I HN 0.753 nan 8.210 nan 0.000 0.452 67 C N 5.034 124.383 119.300 0.082 0.000 4.114 67 C HA -0.144 4.328 4.460 0.020 0.000 0.300 67 C C 1.614 176.698 174.990 0.157 0.000 1.423 67 C CA 0.591 59.672 59.018 0.105 0.000 2.034 67 C CB -2.627 25.174 27.740 0.101 0.000 1.299 67 C HN 1.332 nan 8.230 nan 0.000 0.727 68 G N -1.179 107.677 108.800 0.092 0.000 2.176 68 G HA2 -0.233 3.739 3.960 0.020 0.000 0.253 68 G HA3 -0.233 3.739 3.960 0.020 0.000 0.253 68 G C -0.149 174.739 174.900 -0.021 0.000 0.979 68 G CA 0.493 45.607 45.100 0.022 0.000 0.641 68 G HN 0.889 nan 8.290 nan 0.000 0.530 69 H N 0.872 119.943 119.070 0.002 0.000 2.519 69 H HA 0.342 4.904 4.556 0.010 0.000 0.316 69 H C -0.012 175.318 175.328 0.002 0.000 1.065 69 H CA -0.430 55.620 56.048 0.002 0.000 1.264 69 H CB 0.998 30.762 29.762 0.003 0.000 1.413 69 H HN 0.171 nan 8.280 nan 0.000 0.465 70 K N 2.373 122.826 120.400 0.089 0.000 2.285 70 K HA 0.448 4.779 4.320 0.020 0.000 0.286 70 K C -0.358 176.278 176.600 0.060 0.000 1.072 70 K CA -0.454 55.868 56.287 0.058 0.000 0.913 70 K CB 1.183 33.700 32.500 0.028 0.000 1.067 70 K HN 0.530 nan 8.250 nan 0.000 0.479 71 A N 4.438 127.288 122.820 0.050 0.000 2.324 71 A HA 0.665 4.997 4.320 0.020 0.000 0.330 71 A C -0.470 177.132 177.584 0.030 0.000 1.165 71 A CA -0.789 51.272 52.037 0.039 0.000 0.813 71 A CB 0.494 19.512 19.000 0.031 0.000 1.197 71 A HN 0.736 nan 8.150 nan 0.000 0.484 72 I N 1.838 122.425 120.570 0.029 0.000 2.478 72 I HA 0.667 4.849 4.170 0.020 0.000 0.287 72 I C 0.488 176.624 176.117 0.031 0.000 1.042 72 I CA -0.131 61.186 61.300 0.028 0.000 1.067 72 I CB 2.161 40.177 38.000 0.027 0.000 1.233 72 I HN 0.918 nan 8.210 nan 0.000 0.431 73 G N 3.234 112.055 108.800 0.036 0.000 2.341 73 G HA2 0.268 4.240 3.960 0.020 0.000 0.299 73 G HA3 0.268 4.240 3.960 0.020 0.000 0.299 73 G C -1.195 173.737 174.900 0.053 0.000 1.274 73 G CA -0.541 44.583 45.100 0.040 0.000 0.853 73 G HN 0.313 nan 8.290 nan 0.000 0.493 74 T N 0.623 115.211 114.554 0.056 0.000 2.901 74 T HA 0.480 4.841 4.350 0.020 0.000 0.301 74 T C 0.421 175.166 174.700 0.074 0.000 1.012 74 T CA 0.524 62.669 62.100 0.075 0.000 1.135 74 T CB 0.823 69.730 68.868 0.065 0.000 0.936 74 T HN 1.534 nan 8.240 nan 0.000 0.539 75 V N 2.055 122.032 119.914 0.105 0.000 2.876 75 V HA 0.717 4.848 4.120 0.020 0.000 0.312 75 V C -0.932 175.241 176.094 0.132 0.000 1.085 75 V CA -1.253 61.100 62.300 0.089 0.000 0.945 75 V CB 1.724 33.581 31.823 0.057 0.000 1.017 75 V HN 0.742 nan 8.190 nan 0.000 0.428 76 L N 4.036 125.312 121.223 0.089 0.000 2.287 76 L HA 0.698 5.050 4.340 0.020 0.000 0.287 76 L C -0.640 176.265 176.870 0.059 0.000 1.022 76 L CA -0.772 54.120 54.840 0.086 0.000 0.814 76 L CB 1.739 43.832 42.059 0.057 0.000 1.217 76 L HN 0.519 nan 8.230 nan 0.000 0.420 77 V N 2.508 122.464 119.914 0.069 0.000 2.398 77 V HA 0.925 5.057 4.120 0.020 0.000 0.286 77 V C 0.471 176.549 176.094 -0.026 0.000 1.026 77 V CA -0.172 62.136 62.300 0.014 0.000 0.868 77 V CB 1.343 33.176 31.823 0.017 0.000 0.982 77 V HN 0.996 nan 8.190 nan 0.000 0.443 78 G N 5.207 113.988 108.800 -0.032 0.000 2.428 78 G HA2 0.477 4.449 3.960 0.020 0.000 0.304 78 G HA3 0.477 4.449 3.960 0.020 0.000 0.304 78 G C -3.214 171.669 174.900 -0.029 0.000 1.303 78 G CA -0.634 44.444 45.100 -0.037 0.000 0.825 78 G HN 0.395 nan 8.290 nan 0.000 0.484 79 P HA 0.226 nan 4.420 nan 0.000 0.237 79 P C -0.105 177.185 177.300 -0.015 0.000 1.788 79 P CA 0.323 63.412 63.100 -0.018 0.000 1.061 79 P CB 0.187 31.879 31.700 -0.013 0.000 1.967 80 T N 1.977 116.520 114.554 -0.018 0.000 2.859 80 T HA 0.428 4.790 4.350 0.020 0.000 0.281 80 T C -1.377 173.313 174.700 -0.017 0.000 1.005 80 T CA -2.236 59.853 62.100 -0.018 0.000 1.025 80 T CB 1.106 69.962 68.868 -0.019 0.000 0.977 80 T HN 0.048 nan 8.240 nan 0.000 0.458 81 P HA 0.178 nan 4.420 nan 0.000 0.236 81 P C -0.367 176.925 177.300 -0.014 0.000 1.177 81 P CA 0.175 63.267 63.100 -0.014 0.000 0.773 81 P CB 0.215 31.907 31.700 -0.012 0.000 0.878 82 V N 0.529 120.434 119.914 -0.015 0.000 2.808 82 V HA 0.249 4.381 4.120 0.020 0.000 0.308 82 V C -0.242 175.843 176.094 -0.016 0.000 1.099 82 V CA -1.088 61.204 62.300 -0.014 0.000 0.920 82 V CB 2.032 33.847 31.823 -0.013 0.000 1.014 82 V HN -0.065 nan 8.190 nan 0.000 0.425 83 N N 3.453 122.144 118.700 -0.015 0.000 2.497 83 N HA 0.436 5.188 4.740 0.020 0.000 0.268 83 N C -0.813 174.689 175.510 -0.013 0.000 1.171 83 N CA 0.178 53.219 53.050 -0.015 0.000 0.948 83 N CB 1.534 40.011 38.487 -0.015 0.000 1.069 83 N HN 0.573 nan 8.380 nan 0.000 0.460 84 I N 3.327 123.889 120.570 -0.013 0.000 2.410 84 I HA 0.244 4.426 4.170 0.020 0.000 0.286 84 I C -0.269 175.842 176.117 -0.010 0.000 1.009 84 I CA -0.693 60.599 61.300 -0.013 0.000 1.111 84 I CB 1.459 39.450 38.000 -0.016 0.000 1.262 84 I HN 0.181 nan 8.210 nan 0.000 0.443 85 I N 5.844 126.408 120.570 -0.011 0.000 2.301 85 I HA 0.328 4.510 4.170 0.020 0.000 0.292 85 I C 0.949 177.060 176.117 -0.011 0.000 1.046 85 I CA 0.102 61.397 61.300 -0.009 0.000 1.282 85 I CB 0.400 38.394 38.000 -0.011 0.000 1.409 85 I HN 0.580 nan 8.210 nan 0.000 0.484 86 G N 5.808 114.604 108.800 -0.006 0.000 2.557 86 G HA2 0.378 4.350 3.960 0.020 0.000 0.302 86 G HA3 0.378 4.350 3.960 0.020 0.000 0.302 86 G C 0.874 175.771 174.900 -0.005 0.000 1.311 86 G CA -0.561 44.535 45.100 -0.007 0.000 1.030 86 G HN 0.571 nan 8.290 nan 0.000 0.509 87 R N 0.124 120.621 120.500 -0.004 0.000 2.152 87 R HA -0.125 4.227 4.340 0.020 0.000 0.232 87 R C 2.333 178.634 176.300 0.001 0.000 1.117 87 R CA 1.342 57.440 56.100 -0.003 0.000 0.981 87 R CB -0.128 30.171 30.300 -0.001 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.254 119.957 118.700 0.006 0.000 2.223 88 N HA -0.182 4.569 4.740 0.020 0.000 0.185 88 N C 1.490 177.005 175.510 0.010 0.000 1.016 88 N CA 1.404 54.461 53.050 0.011 0.000 0.863 88 N CB -0.167 38.330 38.487 0.017 0.000 0.983 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.186 121.041 121.223 0.006 0.000 2.470 89 L HA 0.223 4.575 4.340 0.020 0.000 0.219 89 L C 2.383 179.249 176.870 -0.007 0.000 1.071 89 L CA -0.001 54.842 54.840 0.004 0.000 0.850 89 L CB -0.138 41.925 42.059 0.006 0.000 1.040 89 L HN -0.018 nan 8.230 nan 0.000 0.475 90 L N 0.273 121.487 121.223 -0.014 0.000 2.131 90 L HA -0.174 4.178 4.340 0.020 0.000 0.210 90 L C 2.828 179.681 176.870 -0.029 0.000 1.092 90 L CA 1.881 56.704 54.840 -0.028 0.000 0.759 90 L CB -1.021 41.023 42.059 -0.025 0.000 0.903 90 L HN 0.440 nan 8.230 nan 0.000 0.435 91 T N -3.091 111.455 114.554 -0.014 0.000 2.746 91 T HA -0.245 4.117 4.350 0.020 0.000 0.267 91 T C 1.764 176.461 174.700 -0.005 0.000 1.039 91 T CA 1.103 63.198 62.100 -0.009 0.000 1.142 91 T CB -0.359 68.509 68.868 -0.000 0.000 0.866 91 T HN 0.391 nan 8.240 nan 0.000 0.444 92 Q N 1.037 120.838 119.800 0.001 0.000 2.170 92 Q HA 0.056 4.407 4.340 0.020 0.000 0.203 92 Q C 2.415 178.428 176.000 0.022 0.000 0.976 92 Q CA 1.442 57.254 55.803 0.015 0.000 0.858 92 Q CB -0.498 28.253 28.738 0.022 0.000 0.907 92 Q HN 0.857 nan 8.270 nan 0.000 0.433 93 I N -4.104 116.456 120.570 -0.018 0.000 3.793 93 I HA 0.349 4.531 4.170 0.020 0.000 0.315 93 I C 0.834 176.870 176.117 -0.135 0.000 1.275 93 I CA 0.567 61.819 61.300 -0.079 0.000 1.214 93 I CB 0.105 37.988 38.000 -0.194 0.000 1.018 93 I HN 0.153 nan 8.210 nan 0.000 0.439 94 G N 1.415 110.180 108.800 -0.058 0.000 2.137 94 G HA2 -0.293 3.679 3.960 0.020 0.000 0.237 94 G HA3 -0.293 3.679 3.960 0.020 0.000 0.237 94 G C 0.226 175.090 174.900 -0.061 0.000 1.002 94 G CA 0.025 45.101 45.100 -0.040 0.000 0.702 94 G HN 0.585 nan 8.290 nan 0.000 0.515 95 C N 2.310 121.566 119.300 -0.073 0.000 2.629 95 C HA 0.746 5.218 4.460 0.020 0.000 0.410 95 C C 1.266 176.236 174.990 -0.033 0.000 1.339 95 C CA 0.806 59.786 59.018 -0.064 0.000 1.810 95 C CB -0.644 27.055 27.740 -0.069 0.000 2.549 95 C HN 1.037 nan 8.230 nan 0.000 0.589 96 T N 4.599 119.138 114.554 -0.025 0.000 2.916 96 T HA 0.575 4.937 4.350 0.020 0.000 0.292 96 T C -0.702 174.001 174.700 0.004 0.000 1.064 96 T CA -0.838 61.257 62.100 -0.009 0.000 1.011 96 T CB 1.069 69.932 68.868 -0.009 0.000 1.152 96 T HN 0.615 nan 8.240 nan 0.000 0.510 97 L N 2.160 123.398 121.223 0.026 0.000 2.276 97 L HA 0.517 4.869 4.340 0.020 0.000 0.286 97 L C -0.557 176.369 176.870 0.093 0.000 1.061 97 L CA -0.586 54.294 54.840 0.067 0.000 0.807 97 L CB 0.688 42.809 42.059 0.103 0.000 1.177 97 L HN 0.742 nan 8.230 nan 0.000 0.429 98 N N 3.789 122.558 118.700 0.116 0.000 2.260 98 N HA 0.717 5.469 4.740 0.020 0.000 0.293 98 N C -1.186 174.445 175.510 0.202 0.000 1.058 98 N CA -0.501 52.596 53.050 0.079 0.000 0.824 98 N CB 1.922 40.416 38.487 0.012 0.000 1.551 98 N HN 0.369 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574