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 1hte_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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 2.278 122.093 119.800 0.025 0.000 2.288 2 Q HA 0.440 4.781 4.340 0.003 0.000 0.258 2 Q C -0.071 175.945 176.000 0.026 0.000 0.957 2 Q CA -0.116 55.702 55.803 0.024 0.000 0.919 2 Q CB 1.751 30.506 28.738 0.028 0.000 1.185 2 Q HN 0.459 nan 8.270 nan 0.000 0.408 3 I N 2.512 123.092 120.570 0.017 0.000 2.392 3 I HA 0.231 4.403 4.170 0.003 0.000 0.295 3 I C 0.566 176.689 176.117 0.010 0.000 0.985 3 I CA -0.577 60.733 61.300 0.017 0.000 1.221 3 I CB 1.677 39.679 38.000 0.005 0.000 1.366 3 I HN 0.600 nan 8.210 nan 0.000 0.467 4 T N 3.573 118.144 114.554 0.029 0.000 2.943 4 T HA 0.565 4.917 4.350 0.003 0.000 0.284 4 T C 0.226 174.900 174.700 -0.043 0.000 1.015 4 T CA -0.778 61.318 62.100 -0.007 0.000 1.042 4 T CB 1.748 70.680 68.868 0.106 0.000 1.055 4 T HN 0.445 nan 8.240 nan 0.000 0.500 5 L N 0.416 121.528 121.223 -0.185 0.000 2.928 5 L HA 0.339 4.681 4.340 0.003 0.000 0.246 5 L C 0.996 177.772 176.870 -0.156 0.000 1.239 5 L CA -0.599 54.150 54.840 -0.151 0.000 1.035 5 L CB -0.368 41.590 42.059 -0.168 0.000 1.360 5 L HN 0.759 nan 8.230 nan 0.000 0.529 6 W N 0.588 121.882 121.300 -0.009 0.000 2.388 6 W HA -0.089 4.573 4.660 0.003 0.000 0.294 6 W C 0.967 177.480 176.519 -0.011 0.000 1.212 6 W CA 0.344 57.683 57.345 -0.010 0.000 1.271 6 W CB 0.194 29.649 29.460 -0.007 0.000 1.126 6 W HN 0.197 nan 8.180 nan 0.000 0.535 7 Q N -0.707 119.216 119.800 0.204 0.000 2.387 7 Q HA 0.343 4.685 4.340 0.003 0.000 0.273 7 Q C -0.451 175.583 176.000 0.056 0.000 1.089 7 Q CA -1.001 54.871 55.803 0.115 0.000 0.824 7 Q CB 1.457 30.255 28.738 0.101 0.000 1.367 7 Q HN -0.146 nan 8.270 nan 0.000 0.443 8 R N 2.574 123.096 120.500 0.037 0.000 2.537 8 R HA 0.021 4.363 4.340 0.003 0.000 0.281 8 R C -1.810 174.497 176.300 0.012 0.000 0.988 8 R CA -0.667 55.441 56.100 0.014 0.000 1.077 8 R CB 0.306 30.612 30.300 0.010 0.000 0.932 8 R HN 0.423 nan 8.270 nan 0.000 0.409 9 P HA 0.064 nan 4.420 nan 0.000 0.244 9 P C -0.994 176.303 177.300 -0.005 0.000 1.769 9 P CA 0.197 63.296 63.100 -0.001 0.000 1.102 9 P CB 0.116 31.809 31.700 -0.011 0.000 1.937 10 L N 3.536 124.759 121.223 -0.000 0.000 2.282 10 L HA 0.448 4.790 4.340 0.003 0.000 0.288 10 L C 0.726 177.593 176.870 -0.004 0.000 1.033 10 L CA -0.885 53.953 54.840 -0.003 0.000 0.807 10 L CB 1.810 43.869 42.059 0.000 0.000 1.209 10 L HN 0.127 nan 8.230 nan 0.000 0.423 11 V N -0.639 119.269 119.914 -0.010 0.000 3.046 11 V HA 0.633 4.755 4.120 0.003 0.000 0.316 11 V C 0.143 176.233 176.094 -0.007 0.000 1.104 11 V CA -0.680 61.614 62.300 -0.010 0.000 1.006 11 V CB 1.708 33.517 31.823 -0.023 0.000 1.058 11 V HN 0.628 nan 8.190 nan 0.000 0.440 12 T N 3.774 118.326 114.554 -0.003 0.000 2.913 12 T HA 0.656 5.008 4.350 0.003 0.000 0.297 12 T C -0.204 174.494 174.700 -0.002 0.000 1.029 12 T CA 0.311 62.410 62.100 -0.000 0.000 1.104 12 T CB 0.679 69.550 68.868 0.005 0.000 0.964 12 T HN 1.085 nan 8.240 nan 0.000 0.532 13 I N -0.706 119.862 120.570 -0.003 0.000 2.582 13 I HA 0.634 4.806 4.170 0.003 0.000 0.292 13 I C -0.703 175.413 176.117 -0.002 0.000 1.066 13 I CA -1.069 60.229 61.300 -0.003 0.000 1.053 13 I CB 1.910 39.904 38.000 -0.010 0.000 1.241 13 I HN 0.394 nan 8.210 nan 0.000 0.421 14 K N 5.738 126.140 120.400 0.002 0.000 2.307 14 K HA 0.736 5.058 4.320 0.003 0.000 0.263 14 K C -1.836 174.761 176.600 -0.005 0.000 0.973 14 K CA -0.622 55.665 56.287 -0.000 0.000 0.846 14 K CB 1.612 34.115 32.500 0.005 0.000 1.100 14 K HN 0.853 nan 8.250 nan 0.000 0.438 15 I N 2.231 122.794 120.570 -0.012 0.000 2.619 15 I HA 0.348 4.520 4.170 0.003 0.000 0.292 15 I C 0.255 176.357 176.117 -0.024 0.000 1.100 15 I CA 0.264 61.552 61.300 -0.021 0.000 1.043 15 I CB 1.974 39.956 38.000 -0.030 0.000 1.239 15 I HN 0.827 nan 8.210 nan 0.000 0.420 16 G N 5.360 114.144 108.800 -0.027 0.000 2.359 16 G HA2 0.136 4.098 3.960 0.003 0.000 0.278 16 G HA3 0.136 4.098 3.960 0.003 0.000 0.278 16 G C 0.993 175.882 174.900 -0.019 0.000 0.872 16 G CA 1.107 46.191 45.100 -0.026 0.000 1.185 16 G HN 2.136 nan 8.290 nan 0.000 0.474 17 G N -0.569 108.223 108.800 -0.013 0.000 4.686 17 G HA2 -0.226 3.736 3.960 0.003 0.000 0.235 17 G HA3 -0.226 3.736 3.960 0.003 0.000 0.235 17 G C 0.613 175.508 174.900 -0.008 0.000 1.589 17 G CA 0.519 45.614 45.100 -0.009 0.000 1.172 17 G HN 1.545 nan 8.290 nan 0.000 0.660 18 Q N 0.938 120.732 119.800 -0.011 0.000 2.492 18 Q HA 0.324 4.666 4.340 0.003 0.000 0.366 18 Q C -0.055 175.940 176.000 -0.009 0.000 1.172 18 Q CA 0.629 56.425 55.803 -0.011 0.000 1.089 18 Q CB 0.409 29.137 28.738 -0.016 0.000 1.174 18 Q HN 0.544 nan 8.270 nan 0.000 0.421 19 L N 2.627 123.846 121.223 -0.007 0.000 2.294 19 L HA 0.410 4.752 4.340 0.003 0.000 0.283 19 L C 0.018 176.884 176.870 -0.007 0.000 1.015 19 L CA -0.340 54.497 54.840 -0.005 0.000 0.831 19 L CB 0.840 42.899 42.059 -0.001 0.000 1.217 19 L HN 0.521 nan 8.230 nan 0.000 0.420 20 K N 2.935 123.330 120.400 -0.008 0.000 2.346 20 K HA 0.575 4.897 4.320 0.003 0.000 0.238 20 K C -0.890 175.705 176.600 -0.008 0.000 1.039 20 K CA -0.858 55.423 56.287 -0.010 0.000 0.861 20 K CB 2.716 35.207 32.500 -0.015 0.000 1.278 20 K HN 0.503 nan 8.250 nan 0.000 0.460 21 E N 0.283 120.477 120.200 -0.009 0.000 2.317 21 E HA 0.672 5.024 4.350 0.003 0.000 0.270 21 E C -1.778 174.815 176.600 -0.011 0.000 0.885 21 E CA -0.950 55.445 56.400 -0.008 0.000 0.760 21 E CB 2.195 31.892 29.700 -0.006 0.000 1.227 21 E HN 0.587 nan 8.360 nan 0.000 0.434 22 A N 2.344 125.157 122.820 -0.012 0.000 2.479 22 A HA 0.617 4.939 4.320 0.003 0.000 0.296 22 A C -1.593 175.983 177.584 -0.014 0.000 1.121 22 A CA -0.854 51.174 52.037 -0.014 0.000 0.743 22 A CB 1.538 20.529 19.000 -0.016 0.000 1.323 22 A HN 0.541 nan 8.150 nan 0.000 0.415 23 L N 1.155 122.369 121.223 -0.015 0.000 2.272 23 L HA 0.544 4.886 4.340 0.003 0.000 0.289 23 L C -0.889 175.970 176.870 -0.019 0.000 1.032 23 L CA -0.247 54.584 54.840 -0.016 0.000 0.810 23 L CB 0.731 42.781 42.059 -0.015 0.000 1.205 23 L HN 0.580 nan 8.230 nan 0.000 0.422 24 L N 5.062 126.273 121.223 -0.020 0.000 2.385 24 L HA 0.304 4.646 4.340 0.003 0.000 0.281 24 L C -0.650 176.207 176.870 -0.022 0.000 1.106 24 L CA -0.017 54.809 54.840 -0.024 0.000 0.856 24 L CB 0.323 42.365 42.059 -0.028 0.000 1.186 24 L HN 0.634 nan 8.230 nan 0.000 0.453 25 D N 1.640 122.027 120.400 -0.021 0.000 2.575 25 D HA 0.091 4.732 4.640 0.003 0.000 0.250 25 D C 0.926 177.215 176.300 -0.018 0.000 1.279 25 D CA -0.480 53.507 54.000 -0.020 0.000 0.925 25 D CB 1.614 42.401 40.800 -0.022 0.000 1.261 25 D HN 0.497 nan 8.370 nan 0.000 0.567 26 T N 0.145 114.688 114.554 -0.017 0.000 3.113 26 T HA 0.102 4.454 4.350 0.003 0.000 0.263 26 T C 1.577 176.269 174.700 -0.013 0.000 1.143 26 T CA 0.876 62.969 62.100 -0.012 0.000 1.090 26 T CB 0.060 68.924 68.868 -0.007 0.000 0.922 26 T HN 0.321 nan 8.240 nan 0.000 0.521 27 G N 0.724 109.513 108.800 -0.019 0.000 2.595 27 G HA2 0.488 4.450 3.960 0.003 0.000 0.213 27 G HA3 0.488 4.450 3.960 0.003 0.000 0.213 27 G C 0.607 175.494 174.900 -0.022 0.000 1.141 27 G CA 0.077 45.164 45.100 -0.022 0.000 0.806 27 G HN 0.791 nan 8.290 nan 0.000 0.530 28 A N 0.742 123.549 122.820 -0.021 0.000 2.320 28 A HA 0.508 4.830 4.320 0.003 0.000 0.287 28 A C 0.712 178.289 177.584 -0.010 0.000 1.181 28 A CA -0.328 51.698 52.037 -0.019 0.000 0.831 28 A CB 0.660 19.648 19.000 -0.019 0.000 1.102 28 A HN 0.067 nan 8.150 nan 0.000 0.513 29 D N 0.924 121.320 120.400 -0.007 0.000 2.097 29 D HA -0.048 4.594 4.640 0.003 0.000 0.197 29 D C 0.275 176.578 176.300 0.006 0.000 0.984 29 D CA 1.589 55.590 54.000 0.001 0.000 0.826 29 D CB 0.144 40.947 40.800 0.004 0.000 0.973 29 D HN 0.705 nan 8.370 nan 0.000 0.460 30 D N -0.585 119.819 120.400 0.006 0.000 2.506 30 D HA 0.276 4.917 4.640 0.003 0.000 0.254 30 D C -0.381 175.924 176.300 0.008 0.000 1.089 30 D CA -0.379 53.629 54.000 0.013 0.000 1.050 30 D CB 1.274 42.088 40.800 0.023 0.000 1.221 30 D HN -0.222 nan 8.370 nan 0.000 0.589 31 T N 0.634 115.197 114.554 0.014 0.000 2.767 31 T HA 0.437 4.789 4.350 0.003 0.000 0.284 31 T C -0.053 174.655 174.700 0.012 0.000 0.973 31 T CA -0.574 61.531 62.100 0.009 0.000 0.996 31 T CB 1.071 69.945 68.868 0.010 0.000 0.927 31 T HN 0.117 nan 8.240 nan 0.000 0.456 32 V N 4.531 124.446 119.914 0.003 0.000 2.581 32 V HA 0.642 4.764 4.120 0.003 0.000 0.303 32 V C -0.247 175.842 176.094 -0.007 0.000 1.041 32 V CA -0.996 61.305 62.300 0.002 0.000 0.907 32 V CB 1.649 33.468 31.823 -0.005 0.000 0.994 32 V HN 0.717 nan 8.190 nan 0.000 0.442 33 L N 1.538 122.756 121.223 -0.010 0.000 2.333 33 L HA 0.604 4.946 4.340 0.003 0.000 0.263 33 L C -0.049 176.806 176.870 -0.026 0.000 1.014 33 L CA -0.974 53.853 54.840 -0.021 0.000 0.820 33 L CB 2.346 44.386 42.059 -0.031 0.000 1.352 33 L HN 0.586 nan 8.230 nan 0.000 0.421 34 E N 1.074 121.257 120.200 -0.029 0.000 2.437 34 E HA -0.046 4.306 4.350 0.003 0.000 0.263 34 E C -0.402 176.175 176.600 -0.038 0.000 1.030 34 E CA -0.026 56.356 56.400 -0.030 0.000 0.934 34 E CB 0.444 30.127 29.700 -0.028 0.000 0.943 34 E HN 0.327 nan 8.360 nan 0.000 0.444 35 E N 2.212 122.388 120.200 -0.039 0.000 2.694 35 E HA -0.039 4.312 4.350 0.003 0.000 0.250 35 E C -0.129 176.439 176.600 -0.053 0.000 0.963 35 E CA 0.643 57.013 56.400 -0.050 0.000 0.949 35 E CB -0.136 29.537 29.700 -0.046 0.000 0.911 35 E HN 0.433 nan 8.360 nan 0.000 0.500 36 M N 0.939 120.499 119.600 -0.068 0.000 3.213 36 M HA 0.530 5.012 4.480 0.003 0.000 0.278 36 M C -1.023 175.222 176.300 -0.092 0.000 1.332 36 M CA -1.023 54.233 55.300 -0.074 0.000 0.810 36 M CB 1.742 34.294 32.600 -0.080 0.000 1.676 36 M HN 0.090 nan 8.290 nan 0.000 0.463 37 S N 1.131 116.775 115.700 -0.094 0.000 2.733 37 S HA 0.675 5.147 4.470 0.003 0.000 0.307 37 S C -0.837 173.671 174.600 -0.154 0.000 1.127 37 S CA -0.712 57.438 58.200 -0.083 0.000 1.097 37 S CB 0.683 63.876 63.200 -0.011 0.000 1.003 37 S HN 0.523 nan 8.310 nan 0.000 0.477 38 L N 4.386 125.384 121.223 -0.375 0.000 2.421 38 L HA 0.523 4.865 4.340 0.003 0.000 0.263 38 L C -2.084 174.701 176.870 -0.142 0.000 1.122 38 L CA -2.130 52.398 54.840 -0.521 0.000 0.804 38 L CB 0.496 41.761 42.059 -1.324 0.000 1.150 38 L HN 0.360 nan 8.230 nan 0.000 0.457 39 P HA 0.487 nan 4.420 nan 0.000 0.292 39 P C -0.125 177.316 177.300 0.235 0.000 1.287 39 P CA -0.001 63.164 63.100 0.108 0.000 0.800 39 P CB 1.538 33.268 31.700 0.049 0.000 0.945 40 G N 1.743 110.698 108.800 0.258 0.000 2.409 40 G HA2 -0.078 3.883 3.960 0.003 0.000 0.421 40 G HA3 -0.078 3.883 3.960 0.003 0.000 0.421 40 G C -1.245 173.806 174.900 0.250 0.000 1.259 40 G CA -0.970 44.266 45.100 0.226 0.000 1.011 40 G HN 0.638 nan 8.290 nan 0.000 0.497 41 R N -0.102 120.448 120.500 0.083 0.000 2.598 41 R HA 0.636 4.978 4.340 0.003 0.000 0.279 41 R C -0.030 176.155 176.300 -0.192 0.000 0.984 41 R CA -0.616 55.403 56.100 -0.135 0.000 0.999 41 R CB 0.979 31.136 30.300 -0.237 0.000 1.114 41 R HN 0.703 nan 8.270 nan 0.000 0.493 42 W N 1.323 122.392 121.300 -0.384 0.000 2.719 42 W HA 0.556 5.217 4.660 0.003 0.000 0.352 42 W C -1.063 175.299 176.519 -0.261 0.000 1.085 42 W CA -1.049 55.972 57.345 -0.541 0.000 1.187 42 W CB 0.687 29.588 29.460 -0.931 0.000 1.417 42 W HN 0.237 nan 8.180 nan 0.000 0.557 43 K N 2.428 122.867 120.400 0.065 0.000 2.323 43 K HA 0.387 4.709 4.320 0.003 0.000 0.259 43 K C -2.473 174.269 176.600 0.237 0.000 0.947 43 K CA -1.807 54.516 56.287 0.060 0.000 0.819 43 K CB 2.309 34.813 32.500 0.007 0.000 1.109 43 K HN -0.018 nan 8.250 nan 0.000 0.429 44 P HA 0.139 nan 4.420 nan 0.000 0.271 44 P C -1.286 176.091 177.300 0.128 0.000 1.216 44 P CA -0.287 62.966 63.100 0.254 0.000 0.776 44 P CB 0.810 32.676 31.700 0.276 0.000 0.881 45 K N 1.848 122.309 120.400 0.102 0.000 2.536 45 K HA 0.644 4.966 4.320 0.003 0.000 0.269 45 K C -1.342 175.312 176.600 0.091 0.000 0.965 45 K CA -0.681 55.657 56.287 0.085 0.000 0.860 45 K CB 1.310 33.857 32.500 0.078 0.000 1.423 45 K HN 0.274 nan 8.250 nan 0.000 0.438 46 M N 4.562 124.231 119.600 0.115 0.000 2.125 46 M HA 0.382 4.864 4.480 0.003 0.000 0.321 46 M C -0.596 175.850 176.300 0.243 0.000 0.983 46 M CA -0.670 54.739 55.300 0.182 0.000 0.934 46 M CB 0.842 33.562 32.600 0.199 0.000 1.542 46 M HN 0.614 nan 8.290 nan 0.000 0.424 47 I N 0.491 121.159 120.570 0.164 0.000 2.441 47 I HA 0.977 5.149 4.170 0.003 0.000 0.295 47 I C -0.407 175.616 176.117 -0.157 0.000 0.994 47 I CA -0.399 60.931 61.300 0.049 0.000 1.144 47 I CB 1.998 40.003 38.000 0.008 0.000 1.314 47 I HN 0.652 nan 8.210 nan 0.000 0.445 48 G N 3.477 111.938 108.800 -0.565 0.000 2.571 48 G HA2 0.713 4.674 3.960 0.003 0.000 0.304 48 G HA3 0.713 4.674 3.960 0.003 0.000 0.304 48 G C -0.654 173.847 174.900 -0.665 0.000 1.314 48 G CA -0.372 44.050 45.100 -1.130 0.000 0.975 48 G HN 1.030 nan 8.290 nan 0.000 0.485 49 G N -0.324 108.215 108.800 -0.434 0.000 3.377 49 G HA2 0.460 4.422 3.960 0.003 0.000 0.182 49 G HA3 0.460 4.422 3.960 0.003 0.000 0.182 49 G C -0.469 174.323 174.900 -0.180 0.000 1.166 49 G CA -0.705 44.248 45.100 -0.245 0.000 0.771 49 G HN 0.640 nan 8.290 nan 0.000 0.701 50 I N 2.050 122.554 120.570 -0.110 0.000 2.452 50 I HA 0.355 4.527 4.170 0.003 0.000 0.287 50 I C 1.350 177.435 176.117 -0.054 0.000 1.079 50 I CA 1.445 62.705 61.300 -0.067 0.000 1.387 50 I CB 0.700 38.670 38.000 -0.049 0.000 1.404 50 I HN 0.975 nan 8.210 nan 0.000 0.522 51 G N 4.073 112.854 108.800 -0.033 0.000 2.157 51 G HA2 -0.078 3.883 3.960 0.003 0.000 0.239 51 G HA3 -0.078 3.883 3.960 0.003 0.000 0.239 51 G C 0.557 175.455 174.900 -0.003 0.000 0.982 51 G CA 0.009 45.101 45.100 -0.013 0.000 0.650 51 G HN 1.424 nan 8.290 nan 0.000 0.527 52 G N -1.306 107.476 108.800 -0.030 0.000 2.587 52 G HA2 0.212 4.174 3.960 0.003 0.000 0.212 52 G HA3 0.212 4.174 3.960 0.003 0.000 0.212 52 G C -0.231 174.590 174.900 -0.132 0.000 1.327 52 G CA -0.164 44.942 45.100 0.010 0.000 0.898 52 G HN 1.187 nan 8.290 nan 0.000 0.551 53 F N 0.912 120.863 119.950 0.001 0.000 2.384 53 F HA 0.692 5.219 4.527 -0.000 0.000 0.338 53 F C 1.270 177.070 175.800 0.000 0.000 1.103 53 F CA 0.240 58.241 58.000 0.001 0.000 1.157 53 F CB 1.223 40.225 39.000 0.003 0.000 1.167 53 F HN 0.635 nan 8.300 nan 0.000 0.529 54 I N -0.493 120.145 120.570 0.115 0.000 3.002 54 I HA 0.552 4.723 4.170 0.003 0.000 0.310 54 I C -0.964 175.204 176.117 0.086 0.000 1.087 54 I CA -1.180 60.167 61.300 0.079 0.000 1.017 54 I CB 2.004 40.019 38.000 0.024 0.000 1.226 54 I HN 0.268 nan 8.210 nan 0.000 0.443 55 K N 3.611 124.043 120.400 0.053 0.000 2.292 55 K HA 0.499 4.821 4.320 0.003 0.000 0.270 55 K C -0.893 175.710 176.600 0.004 0.000 1.062 55 K CA -0.407 55.905 56.287 0.041 0.000 0.916 55 K CB 1.354 33.875 32.500 0.034 0.000 1.166 55 K HN 0.690 nan 8.250 nan 0.000 0.458 56 V N 1.550 121.469 119.914 0.008 0.000 2.975 56 V HA 0.641 4.763 4.120 0.003 0.000 0.318 56 V C -0.393 175.677 176.094 -0.041 0.000 1.077 56 V CA -1.092 61.198 62.300 -0.016 0.000 1.000 56 V CB 1.577 33.410 31.823 0.016 0.000 1.066 56 V HN 0.646 nan 8.190 nan 0.000 0.452 57 R N 1.831 122.280 120.500 -0.086 0.000 2.310 57 R HA 0.434 4.776 4.340 0.003 0.000 0.324 57 R C -0.519 175.788 176.300 0.012 0.000 0.955 57 R CA -0.418 55.594 56.100 -0.147 0.000 0.830 57 R CB 1.709 31.628 30.300 -0.634 0.000 1.154 57 R HN 0.924 nan 8.270 nan 0.000 0.458 58 Q N 3.295 123.125 119.800 0.049 0.000 2.288 58 Q HA 0.170 4.512 4.340 0.003 0.000 0.254 58 Q C -1.368 174.632 176.000 0.001 0.000 0.932 58 Q CA -0.115 55.738 55.803 0.084 0.000 0.902 58 Q CB 0.700 29.484 28.738 0.076 0.000 1.203 58 Q HN 0.513 nan 8.270 nan 0.000 0.415 59 Y N 2.286 122.658 120.300 0.118 0.000 2.346 59 Y HA 0.328 4.879 4.550 0.003 0.000 0.332 59 Y C -0.744 175.198 175.900 0.070 0.000 0.985 59 Y CA -1.246 56.921 58.100 0.113 0.000 1.112 59 Y CB 1.596 40.117 38.460 0.103 0.000 1.170 59 Y HN 0.613 nan 8.280 nan 0.000 0.447 60 D N 2.641 123.162 120.400 0.201 0.000 2.253 60 D HA 0.147 4.788 4.640 0.003 0.000 0.249 60 D C -0.246 176.124 176.300 0.117 0.000 1.049 60 D CA -0.476 53.597 54.000 0.122 0.000 0.929 60 D CB 1.233 42.081 40.800 0.079 0.000 1.176 60 D HN 0.612 nan 8.370 nan 0.000 0.437 61 Q N 0.197 120.046 119.800 0.082 0.000 2.437 61 Q HA -0.171 4.170 4.340 0.003 0.000 0.354 61 Q C -0.745 175.291 176.000 0.060 0.000 1.402 61 Q CA 0.343 56.183 55.803 0.061 0.000 1.020 61 Q CB -0.609 28.158 28.738 0.049 0.000 1.220 61 Q HN 0.385 nan 8.270 nan 0.000 0.368 62 I N 1.909 122.514 120.570 0.057 0.000 2.331 62 I HA 0.170 4.342 4.170 0.003 0.000 0.292 62 I C 0.297 176.425 176.117 0.019 0.000 0.998 62 I CA -0.748 60.571 61.300 0.031 0.000 1.267 62 I CB 1.052 39.062 38.000 0.017 0.000 1.386 62 I HN 0.271 nan 8.210 nan 0.000 0.476 63 L N 8.765 129.994 121.223 0.011 0.000 2.315 63 L HA 0.457 4.798 4.340 0.003 0.000 0.283 63 L C -0.494 176.377 176.870 0.003 0.000 1.089 63 L CA 0.493 55.339 54.840 0.010 0.000 0.833 63 L CB 0.104 42.169 42.059 0.011 0.000 1.170 63 L HN 0.328 nan 8.230 nan 0.000 0.442 64 I N 4.223 124.798 120.570 0.007 0.000 2.493 64 I HA 0.371 4.543 4.170 0.003 0.000 0.298 64 I C -0.070 176.056 176.117 0.015 0.000 0.998 64 I CA -0.625 60.677 61.300 0.004 0.000 1.137 64 I CB 1.832 39.833 38.000 0.001 0.000 1.310 64 I HN 0.620 nan 8.210 nan 0.000 0.445 65 E N 6.156 126.366 120.200 0.016 0.000 2.173 65 E HA 0.360 4.712 4.350 0.003 0.000 0.249 65 E C -0.712 175.906 176.600 0.030 0.000 0.923 65 E CA -0.534 55.886 56.400 0.033 0.000 0.754 65 E CB 0.772 30.490 29.700 0.030 0.000 1.177 65 E HN 0.468 nan 8.360 nan 0.000 0.430 66 I N 4.429 125.013 120.570 0.023 0.000 2.357 66 I HA -0.018 4.153 4.170 0.003 0.000 0.300 66 I C 0.666 176.768 176.117 -0.025 0.000 1.159 66 I CA -0.197 61.095 61.300 -0.013 0.000 1.339 66 I CB -0.314 37.659 38.000 -0.046 0.000 1.458 66 I HN 0.702 nan 8.210 nan 0.000 0.577 67 C N 3.426 122.730 119.300 0.007 0.000 4.424 67 C HA -0.128 4.334 4.460 0.003 0.000 0.304 67 C C 1.186 176.267 174.990 0.152 0.000 1.344 67 C CA -0.262 58.774 59.018 0.031 0.000 2.033 67 C CB -2.561 25.170 27.740 -0.016 0.000 1.264 67 C HN 1.398 nan 8.230 nan 0.000 0.750 68 G N -0.187 108.703 108.800 0.151 0.000 2.490 68 G HA2 -0.164 3.797 3.960 0.003 0.000 0.214 68 G HA3 -0.164 3.797 3.960 0.003 0.000 0.214 68 G C -0.132 174.885 174.900 0.195 0.000 1.151 68 G CA 0.435 45.643 45.100 0.180 0.000 0.684 68 G HN 1.556 nan 8.290 nan 0.000 0.518 69 H N 2.317 121.388 119.070 0.002 0.000 2.548 69 H HA 0.487 5.045 4.556 0.003 0.000 0.331 69 H C 0.095 175.424 175.328 0.002 0.000 1.093 69 H CA -0.377 55.672 56.048 0.002 0.000 1.367 69 H CB 0.831 30.595 29.762 0.003 0.000 1.455 69 H HN 0.311 nan 8.280 nan 0.000 0.519 70 K N 1.623 122.096 120.400 0.121 0.000 2.185 70 K HA 0.605 4.927 4.320 0.003 0.000 0.271 70 K C -0.532 176.104 176.600 0.060 0.000 1.013 70 K CA -0.665 55.662 56.287 0.067 0.000 0.943 70 K CB 1.204 33.729 32.500 0.041 0.000 0.998 70 K HN 0.652 nan 8.250 nan 0.000 0.468 71 A N 2.757 125.600 122.820 0.039 0.000 2.491 71 A HA 0.417 4.739 4.320 0.003 0.000 0.293 71 A C -1.322 176.276 177.584 0.024 0.000 1.047 71 A CA -0.732 51.323 52.037 0.030 0.000 0.735 71 A CB 0.765 19.779 19.000 0.023 0.000 1.281 71 A HN 0.758 nan 8.150 nan 0.000 0.398 72 I N 1.809 122.394 120.570 0.024 0.000 2.664 72 I HA 0.826 4.998 4.170 0.003 0.000 0.308 72 I C 0.603 176.736 176.117 0.027 0.000 0.984 72 I CA 0.958 62.273 61.300 0.025 0.000 1.213 72 I CB 1.844 39.859 38.000 0.025 0.000 1.379 72 I HN 1.297 nan 8.210 nan 0.000 0.501 73 G N 2.898 111.718 108.800 0.033 0.000 2.337 73 G HA2 0.125 4.087 3.960 0.003 0.000 0.298 73 G HA3 0.125 4.087 3.960 0.003 0.000 0.298 73 G C -1.113 173.817 174.900 0.051 0.000 1.335 73 G CA -0.808 44.314 45.100 0.037 0.000 0.875 73 G HN 0.557 nan 8.290 nan 0.000 0.579 74 T N 0.063 114.651 114.554 0.057 0.000 2.916 74 T HA 0.464 4.815 4.350 0.003 0.000 0.303 74 T C 0.067 174.813 174.700 0.075 0.000 1.025 74 T CA 0.174 62.321 62.100 0.078 0.000 1.142 74 T CB 1.183 70.091 68.868 0.067 0.000 0.947 74 T HN 0.791 nan 8.240 nan 0.000 0.544 75 V N 4.806 124.784 119.914 0.106 0.000 2.588 75 V HA 0.428 4.549 4.120 0.003 0.000 0.304 75 V C -0.251 175.928 176.094 0.142 0.000 1.042 75 V CA -0.886 61.468 62.300 0.091 0.000 0.877 75 V CB 1.775 33.629 31.823 0.052 0.000 0.996 75 V HN 0.697 nan 8.190 nan 0.000 0.425 76 L N 4.830 126.111 121.223 0.097 0.000 2.307 76 L HA 0.651 4.993 4.340 0.003 0.000 0.282 76 L C -0.561 176.358 176.870 0.081 0.000 1.051 76 L CA -0.829 54.074 54.840 0.105 0.000 0.804 76 L CB 1.798 43.894 42.059 0.062 0.000 1.197 76 L HN 0.314 nan 8.230 nan 0.000 0.431 77 V N 2.329 122.303 119.914 0.100 0.000 2.334 77 V HA 0.814 4.936 4.120 0.003 0.000 0.281 77 V C 0.423 176.507 176.094 -0.018 0.000 1.016 77 V CA -0.153 62.167 62.300 0.032 0.000 0.832 77 V CB 1.098 32.947 31.823 0.044 0.000 0.999 77 V HN 0.977 nan 8.190 nan 0.000 0.439 78 G N 5.236 114.020 108.800 -0.027 0.000 2.663 78 G HA2 0.568 4.530 3.960 0.003 0.000 0.299 78 G HA3 0.568 4.530 3.960 0.003 0.000 0.299 78 G C -3.138 171.743 174.900 -0.032 0.000 1.372 78 G CA -1.112 43.966 45.100 -0.037 0.000 0.781 78 G HN 0.383 nan 8.290 nan 0.000 0.491 79 P HA 0.180 nan 4.420 nan 0.000 0.237 79 P C 0.163 177.452 177.300 -0.019 0.000 1.701 79 P CA 0.274 63.360 63.100 -0.023 0.000 0.955 79 P CB 0.035 31.725 31.700 -0.017 0.000 1.937 80 T N 1.446 115.987 114.554 -0.020 0.000 2.913 80 T HA 0.255 4.607 4.350 0.003 0.000 0.287 80 T C -1.130 173.558 174.700 -0.019 0.000 1.008 80 T CA -2.181 59.907 62.100 -0.020 0.000 1.067 80 T CB 0.478 69.334 68.868 -0.020 0.000 0.996 80 T HN 0.024 nan 8.240 nan 0.000 0.513 81 P HA 0.035 nan 4.420 nan 0.000 0.216 81 P C 0.188 177.479 177.300 -0.016 0.000 1.150 81 P CA 0.764 63.854 63.100 -0.017 0.000 0.837 81 P CB 0.183 31.873 31.700 -0.018 0.000 0.786 82 V N -0.343 119.561 119.914 -0.017 0.000 2.969 82 V HA 0.302 4.424 4.120 0.003 0.000 0.304 82 V C -1.277 174.807 176.094 -0.017 0.000 1.192 82 V CA -1.162 61.129 62.300 -0.016 0.000 0.962 82 V CB 1.992 33.807 31.823 -0.015 0.000 1.045 82 V HN -0.101 nan 8.190 nan 0.000 0.428 83 N N 4.865 123.554 118.700 -0.017 0.000 2.356 83 N HA 0.218 4.959 4.740 0.003 0.000 0.252 83 N C -0.697 174.803 175.510 -0.017 0.000 1.241 83 N CA 0.654 53.693 53.050 -0.017 0.000 0.861 83 N CB 0.798 39.274 38.487 -0.018 0.000 1.075 83 N HN 0.574 nan 8.380 nan 0.000 0.461 84 I N 2.809 123.370 120.570 -0.016 0.000 2.406 84 I HA 0.233 4.404 4.170 0.003 0.000 0.290 84 I C -0.169 175.940 176.117 -0.013 0.000 0.999 84 I CA -0.608 60.682 61.300 -0.016 0.000 1.124 84 I CB 1.582 39.572 38.000 -0.018 0.000 1.289 84 I HN 0.225 nan 8.210 nan 0.000 0.441 85 I N 5.893 126.453 120.570 -0.015 0.000 2.291 85 I HA 0.364 4.536 4.170 0.003 0.000 0.290 85 I C 0.864 176.973 176.117 -0.014 0.000 1.050 85 I CA -0.018 61.274 61.300 -0.015 0.000 1.245 85 I CB 0.215 38.203 38.000 -0.020 0.000 1.405 85 I HN 0.615 nan 8.210 nan 0.000 0.478 86 G N 5.301 114.096 108.800 -0.009 0.000 2.531 86 G HA2 0.359 4.321 3.960 0.003 0.000 0.313 86 G HA3 0.359 4.321 3.960 0.003 0.000 0.313 86 G C 0.911 175.807 174.900 -0.006 0.000 1.238 86 G CA -0.580 44.516 45.100 -0.008 0.000 0.994 86 G HN 0.551 nan 8.290 nan 0.000 0.493 87 R N 0.046 120.543 120.500 -0.004 0.000 2.185 87 R HA -0.187 4.155 4.340 0.003 0.000 0.247 87 R C 2.469 178.770 176.300 0.002 0.000 1.159 87 R CA 1.672 57.771 56.100 -0.002 0.000 0.988 87 R CB -0.148 30.152 30.300 0.000 0.000 0.871 87 R HN 0.738 nan 8.270 nan 0.000 0.458 88 N N 1.155 119.858 118.700 0.005 0.000 2.058 88 N HA -0.202 4.540 4.740 0.003 0.000 0.191 88 N C 1.700 177.215 175.510 0.009 0.000 1.037 88 N CA 1.640 54.696 53.050 0.010 0.000 0.848 88 N CB -0.510 37.986 38.487 0.016 0.000 1.021 88 N HN 0.258 nan 8.380 nan 0.000 0.422 89 L N 0.063 121.289 121.223 0.005 0.000 2.307 89 L HA 0.156 4.498 4.340 0.003 0.000 0.211 89 L C 2.682 179.549 176.870 -0.005 0.000 1.099 89 L CA 0.040 54.882 54.840 0.003 0.000 0.816 89 L CB -0.327 41.734 42.059 0.003 0.000 0.952 89 L HN 0.031 nan 8.230 nan 0.000 0.455 90 L N 0.234 121.451 121.223 -0.010 0.000 1.990 90 L HA -0.269 4.073 4.340 0.003 0.000 0.213 90 L C 2.899 179.761 176.870 -0.013 0.000 1.072 90 L CA 2.316 57.145 54.840 -0.018 0.000 0.755 90 L CB -1.036 41.012 42.059 -0.017 0.000 0.889 90 L HN 0.473 nan 8.230 nan 0.000 0.432 91 T N -3.882 110.670 114.554 -0.004 0.000 2.833 91 T HA -0.218 4.133 4.350 0.003 0.000 0.269 91 T C 1.840 176.544 174.700 0.007 0.000 1.054 91 T CA 0.845 62.946 62.100 0.002 0.000 1.135 91 T CB -0.279 68.592 68.868 0.004 0.000 0.869 91 T HN 0.238 nan 8.240 nan 0.000 0.466 92 Q N 1.587 121.392 119.800 0.009 0.000 2.096 92 Q HA -0.017 4.325 4.340 0.003 0.000 0.204 92 Q C 2.376 178.392 176.000 0.027 0.000 0.982 92 Q CA 1.510 57.324 55.803 0.017 0.000 0.850 92 Q CB -0.507 28.242 28.738 0.018 0.000 0.901 92 Q HN 0.923 nan 8.270 nan 0.000 0.422 93 I N -3.515 117.062 120.570 0.013 0.000 3.855 93 I HA 0.389 4.560 4.170 0.003 0.000 0.327 93 I C 0.726 176.851 176.117 0.014 0.000 1.359 93 I CA 0.320 61.630 61.300 0.017 0.000 1.142 93 I CB -0.294 37.662 38.000 -0.073 0.000 1.041 93 I HN 0.099 nan 8.210 nan 0.000 0.403 94 G N 1.722 110.532 108.800 0.016 0.000 2.366 94 G HA2 -0.328 3.634 3.960 0.003 0.000 0.299 94 G HA3 -0.328 3.634 3.960 0.003 0.000 0.299 94 G C 0.194 175.094 174.900 0.001 0.000 1.020 94 G CA 0.290 45.399 45.100 0.015 0.000 1.026 94 G HN 0.678 nan 8.290 nan 0.000 0.512 95 C N 1.279 120.571 119.300 -0.013 0.000 2.536 95 C HA 0.894 5.355 4.460 0.003 0.000 0.396 95 C C 1.051 176.036 174.990 -0.008 0.000 1.279 95 C CA 0.690 59.697 59.018 -0.019 0.000 2.148 95 C CB 0.258 27.979 27.740 -0.032 0.000 2.584 95 C HN 1.305 nan 8.230 nan 0.000 0.579 96 T N 4.341 118.891 114.554 -0.006 0.000 2.868 96 T HA 0.565 4.916 4.350 0.003 0.000 0.306 96 T C -1.157 173.548 174.700 0.008 0.000 1.224 96 T CA -0.849 61.250 62.100 -0.001 0.000 1.012 96 T CB 1.004 69.868 68.868 -0.006 0.000 1.221 96 T HN 0.447 nan 8.240 nan 0.000 0.499 97 L N 2.645 123.880 121.223 0.021 0.000 2.292 97 L HA 0.651 4.992 4.340 0.003 0.000 0.284 97 L C -0.362 176.541 176.870 0.054 0.000 1.065 97 L CA 0.035 54.908 54.840 0.055 0.000 0.806 97 L CB 0.723 42.835 42.059 0.089 0.000 1.175 97 L HN 0.832 nan 8.230 nan 0.000 0.431 98 N N 3.287 122.046 118.700 0.097 0.000 2.357 98 N HA 0.830 5.572 4.740 0.003 0.000 0.284 98 N C -1.142 174.505 175.510 0.228 0.000 1.236 98 N CA -0.444 52.636 53.050 0.048 0.000 0.774 98 N CB 2.163 40.653 38.487 0.005 0.000 1.534 98 N HN 0.394 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574