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 1hih_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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.622 120.432 119.800 0.015 0.000 2.316 2 Q HA 0.694 5.034 4.340 -0.000 0.000 0.264 2 Q C -1.200 174.808 176.000 0.013 0.000 0.987 2 Q CA -0.715 55.094 55.803 0.010 0.000 0.852 2 Q CB 1.191 29.939 28.738 0.017 0.000 1.287 2 Q HN 0.393 nan 8.270 nan 0.000 0.448 3 I N 4.100 124.671 120.570 0.002 0.000 2.410 3 I HA 0.247 4.416 4.170 -0.000 0.000 0.286 3 I C 0.341 176.448 176.117 -0.016 0.000 1.009 3 I CA -0.818 60.484 61.300 0.003 0.000 1.111 3 I CB 1.801 39.799 38.000 -0.004 0.000 1.262 3 I HN 0.733 nan 8.210 nan 0.000 0.443 4 T N 3.655 118.209 114.554 -0.001 0.000 2.828 4 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 4 T C 0.459 175.090 174.700 -0.115 0.000 1.019 4 T CA -0.478 61.575 62.100 -0.078 0.000 1.031 4 T CB 1.299 70.175 68.868 0.013 0.000 1.001 4 T HN 0.488 nan 8.240 nan 0.000 0.531 5 L N 0.236 121.283 121.223 -0.294 0.000 3.017 5 L HA 0.326 4.666 4.340 -0.000 0.000 0.255 5 L C 1.111 177.882 176.870 -0.165 0.000 1.247 5 L CA -0.601 54.115 54.840 -0.208 0.000 1.038 5 L CB -0.281 41.646 42.059 -0.221 0.000 1.380 5 L HN 0.785 nan 8.230 nan 0.000 0.548 6 W N 0.653 121.947 121.300 -0.011 0.000 2.388 6 W HA -0.074 4.584 4.660 -0.003 0.000 0.294 6 W C 1.156 177.669 176.519 -0.011 0.000 1.212 6 W CA 0.183 57.521 57.345 -0.011 0.000 1.271 6 W CB 0.119 29.575 29.460 -0.008 0.000 1.126 6 W HN 0.221 nan 8.180 nan 0.000 0.535 7 Q N -0.966 118.968 119.800 0.223 0.000 2.445 7 Q HA 0.369 4.709 4.340 -0.000 0.000 0.281 7 Q C -0.275 175.763 176.000 0.063 0.000 1.101 7 Q CA -1.007 54.869 55.803 0.122 0.000 0.833 7 Q CB 1.254 30.055 28.738 0.105 0.000 1.416 7 Q HN -0.155 nan 8.270 nan 0.000 0.451 8 R N 2.128 122.652 120.500 0.039 0.000 2.538 8 R HA 0.071 4.411 4.340 -0.000 0.000 0.282 8 R C -1.943 174.367 176.300 0.016 0.000 1.009 8 R CA -0.931 55.179 56.100 0.017 0.000 1.063 8 R CB -0.126 30.180 30.300 0.011 0.000 0.945 8 R HN 0.358 nan 8.270 nan 0.000 0.414 9 P HA 0.039 nan 4.420 nan 0.000 0.249 9 P C -0.755 176.546 177.300 0.003 0.000 1.737 9 P CA 0.249 63.350 63.100 0.002 0.000 1.128 9 P CB 0.108 31.801 31.700 -0.011 0.000 1.942 10 L N 3.528 124.757 121.223 0.009 0.000 2.276 10 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 10 L C 0.949 177.824 176.870 0.009 0.000 1.061 10 L CA -0.709 54.136 54.840 0.007 0.000 0.807 10 L CB 1.500 43.564 42.059 0.008 0.000 1.177 10 L HN 0.139 nan 8.230 nan 0.000 0.429 11 V N -0.535 119.383 119.914 0.007 0.000 3.164 11 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 11 V C -0.083 176.018 176.094 0.010 0.000 1.188 11 V CA -0.693 61.613 62.300 0.011 0.000 1.058 11 V CB 1.960 33.789 31.823 0.010 0.000 1.110 11 V HN 0.585 nan 8.190 nan 0.000 0.453 12 T N 3.336 117.899 114.554 0.015 0.000 2.771 12 T HA 0.694 5.043 4.350 -0.000 0.000 0.291 12 T C -0.045 174.665 174.700 0.016 0.000 0.954 12 T CA 0.057 62.165 62.100 0.013 0.000 1.045 12 T CB 0.435 69.312 68.868 0.014 0.000 0.917 12 T HN 0.890 nan 8.240 nan 0.000 0.484 13 I N -0.098 120.478 120.570 0.010 0.000 2.957 13 I HA 0.802 4.972 4.170 -0.000 0.000 0.310 13 I C -0.681 175.440 176.117 0.006 0.000 1.063 13 I CA -1.264 60.043 61.300 0.011 0.000 1.033 13 I CB 2.238 40.242 38.000 0.006 0.000 1.230 13 I HN 0.364 nan 8.210 nan 0.000 0.447 14 K N 4.160 124.564 120.400 0.007 0.000 2.507 14 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 14 K C -1.883 174.715 176.600 -0.003 0.000 0.943 14 K CA -0.603 55.685 56.287 0.001 0.000 0.794 14 K CB 1.992 34.493 32.500 0.003 0.000 1.188 14 K HN 0.776 nan 8.250 nan 0.000 0.428 15 I N 4.114 124.678 120.570 -0.011 0.000 2.439 15 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 15 I C 0.629 176.734 176.117 -0.020 0.000 1.023 15 I CA -0.570 60.719 61.300 -0.018 0.000 1.100 15 I CB 1.420 39.402 38.000 -0.031 0.000 1.238 15 I HN 1.009 nan 8.210 nan 0.000 0.445 16 G N 4.574 113.364 108.800 -0.016 0.000 2.547 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.271 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.271 16 G C 0.626 175.520 174.900 -0.011 0.000 1.209 16 G CA 0.043 45.134 45.100 -0.015 0.000 0.959 16 G HN 1.036 nan 8.290 nan 0.000 0.563 17 G N 0.160 108.953 108.800 -0.011 0.000 3.440 17 G HA2 0.477 4.437 3.960 -0.000 0.000 0.263 17 G HA3 0.477 4.437 3.960 -0.000 0.000 0.263 17 G C 0.411 175.305 174.900 -0.009 0.000 1.236 17 G CA 0.590 45.685 45.100 -0.008 0.000 0.927 17 G HN 0.646 nan 8.290 nan 0.000 0.530 18 Q N 0.288 120.080 119.800 -0.012 0.000 2.316 18 Q HA 0.508 4.848 4.340 -0.000 0.000 0.264 18 Q C -1.266 174.728 176.000 -0.010 0.000 0.987 18 Q CA -0.786 55.009 55.803 -0.013 0.000 0.852 18 Q CB 2.769 31.496 28.738 -0.018 0.000 1.287 18 Q HN 0.031 nan 8.270 nan 0.000 0.448 19 L N 2.358 123.577 121.223 -0.007 0.000 2.322 19 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 19 L C -0.105 176.761 176.870 -0.006 0.000 1.036 19 L CA 0.167 55.004 54.840 -0.004 0.000 0.807 19 L CB 1.217 43.276 42.059 -0.001 0.000 1.226 19 L HN 0.495 nan 8.230 nan 0.000 0.433 20 K N 1.142 121.540 120.400 -0.005 0.000 2.499 20 K HA 0.483 4.803 4.320 -0.000 0.000 0.277 20 K C -1.367 175.231 176.600 -0.002 0.000 1.025 20 K CA -0.955 55.329 56.287 -0.006 0.000 0.900 20 K CB 2.333 34.827 32.500 -0.011 0.000 1.494 20 K HN 0.478 nan 8.250 nan 0.000 0.442 21 E N 0.521 120.719 120.200 -0.003 0.000 2.204 21 E HA 0.643 4.993 4.350 -0.000 0.000 0.276 21 E C -1.665 174.933 176.600 -0.003 0.000 0.974 21 E CA -0.699 55.700 56.400 -0.001 0.000 0.815 21 E CB 1.552 31.252 29.700 -0.000 0.000 1.119 21 E HN 0.611 nan 8.360 nan 0.000 0.393 22 A N 3.711 126.531 122.820 -0.002 0.000 2.547 22 A HA 0.430 4.750 4.320 -0.000 0.000 0.297 22 A C -1.787 175.795 177.584 -0.004 0.000 1.056 22 A CA -0.781 51.254 52.037 -0.004 0.000 0.688 22 A CB 1.229 20.227 19.000 -0.004 0.000 1.282 22 A HN 0.580 nan 8.150 nan 0.000 0.400 23 L N 2.578 123.797 121.223 -0.006 0.000 2.281 23 L HA 0.541 4.881 4.340 -0.000 0.000 0.285 23 L C -0.702 176.162 176.870 -0.011 0.000 1.074 23 L CA -0.117 54.718 54.840 -0.008 0.000 0.817 23 L CB 0.370 42.423 42.059 -0.010 0.000 1.168 23 L HN 0.573 nan 8.230 nan 0.000 0.434 24 L N 5.171 126.387 121.223 -0.013 0.000 2.385 24 L HA 0.272 4.611 4.340 -0.000 0.000 0.281 24 L C -0.423 176.436 176.870 -0.019 0.000 1.106 24 L CA -0.062 54.768 54.840 -0.017 0.000 0.856 24 L CB 0.331 42.378 42.059 -0.021 0.000 1.186 24 L HN 0.619 nan 8.230 nan 0.000 0.453 25 D N 1.922 122.311 120.400 -0.019 0.000 2.454 25 D HA 0.109 4.749 4.640 -0.000 0.000 0.247 25 D C 1.157 177.445 176.300 -0.020 0.000 1.129 25 D CA -0.414 53.574 54.000 -0.021 0.000 0.877 25 D CB 1.491 42.279 40.800 -0.020 0.000 1.082 25 D HN 0.566 nan 8.370 nan 0.000 0.537 26 T N -0.147 114.394 114.554 -0.020 0.000 3.113 26 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 26 T C 1.485 176.175 174.700 -0.017 0.000 1.143 26 T CA 0.460 62.550 62.100 -0.016 0.000 1.090 26 T CB 0.102 68.962 68.868 -0.013 0.000 0.922 26 T HN 0.302 nan 8.240 nan 0.000 0.521 27 G N 0.308 109.095 108.800 -0.022 0.000 3.434 27 G HA2 0.576 4.536 3.960 -0.000 0.000 0.258 27 G HA3 0.576 4.536 3.960 -0.000 0.000 0.258 27 G C 0.202 175.086 174.900 -0.027 0.000 1.128 27 G CA -0.070 45.016 45.100 -0.024 0.000 0.792 27 G HN 0.776 nan 8.290 nan 0.000 0.539 28 A N 0.168 122.975 122.820 -0.022 0.000 2.318 28 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 28 A C 0.467 178.042 177.584 -0.015 0.000 1.159 28 A CA -0.528 51.495 52.037 -0.023 0.000 0.799 28 A CB 1.168 20.155 19.000 -0.021 0.000 1.194 28 A HN 0.026 nan 8.150 nan 0.000 0.479 29 D N 0.866 121.258 120.400 -0.014 0.000 2.183 29 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 29 D C 0.085 176.386 176.300 0.001 0.000 0.969 29 D CA 1.478 55.475 54.000 -0.005 0.000 0.842 29 D CB 0.305 41.104 40.800 -0.002 0.000 0.957 29 D HN 0.645 nan 8.370 nan 0.000 0.484 30 D N -0.457 119.943 120.400 -0.000 0.000 2.467 30 D HA 0.277 4.917 4.640 -0.000 0.000 0.245 30 D C -0.333 175.970 176.300 0.005 0.000 1.038 30 D CA -0.336 53.669 54.000 0.008 0.000 1.038 30 D CB 1.603 42.412 40.800 0.014 0.000 1.278 30 D HN -0.256 nan 8.370 nan 0.000 0.564 31 T N 0.582 115.144 114.554 0.013 0.000 2.767 31 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 31 T C -0.201 174.508 174.700 0.014 0.000 0.973 31 T CA -0.524 61.582 62.100 0.010 0.000 0.996 31 T CB 1.084 69.961 68.868 0.014 0.000 0.927 31 T HN 0.038 nan 8.240 nan 0.000 0.456 32 V N 5.493 125.410 119.914 0.005 0.000 2.409 32 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 32 V C -0.175 175.918 176.094 -0.002 0.000 1.020 32 V CA -0.853 61.450 62.300 0.004 0.000 0.848 32 V CB 1.299 33.120 31.823 -0.004 0.000 0.990 32 V HN 0.733 nan 8.190 nan 0.000 0.430 33 L N 3.731 124.953 121.223 -0.002 0.000 2.334 33 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 33 L C 0.722 177.579 176.870 -0.021 0.000 1.018 33 L CA -0.717 54.114 54.840 -0.015 0.000 0.811 33 L CB 1.827 43.871 42.059 -0.026 0.000 1.271 33 L HN 0.809 nan 8.230 nan 0.000 0.443 34 E N 0.683 120.867 120.200 -0.025 0.000 2.408 34 E HA 0.009 4.359 4.350 -0.000 0.000 0.259 34 E C -0.475 176.103 176.600 -0.038 0.000 1.110 34 E CA -0.714 55.669 56.400 -0.027 0.000 0.929 34 E CB 0.751 30.436 29.700 -0.025 0.000 0.971 34 E HN 0.409 nan 8.360 nan 0.000 0.438 35 E N 2.588 122.765 120.200 -0.038 0.000 2.652 35 E HA -0.025 4.324 4.350 -0.000 0.000 0.255 35 E C -0.498 176.069 176.600 -0.055 0.000 0.952 35 E CA 0.800 57.170 56.400 -0.049 0.000 0.947 35 E CB 0.058 29.732 29.700 -0.043 0.000 0.912 35 E HN 0.555 nan 8.360 nan 0.000 0.489 36 M N 1.514 121.069 119.600 -0.074 0.000 2.562 36 M HA 0.398 4.878 4.480 -0.000 0.000 0.281 36 M C -1.294 174.939 176.300 -0.111 0.000 1.195 36 M CA -0.861 54.389 55.300 -0.083 0.000 0.888 36 M CB 1.758 34.304 32.600 -0.090 0.000 1.731 36 M HN 0.280 nan 8.290 nan 0.000 0.493 37 S N 2.605 118.250 115.700 -0.091 0.000 2.438 37 S HA 0.774 5.244 4.470 -0.000 0.000 0.293 37 S C -0.670 173.849 174.600 -0.134 0.000 1.141 37 S CA -0.744 57.406 58.200 -0.084 0.000 1.080 37 S CB 0.664 63.848 63.200 -0.028 0.000 0.978 37 S HN 0.676 nan 8.310 nan 0.000 0.479 38 L N 3.717 124.797 121.223 -0.239 0.000 2.342 38 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 38 L C -2.000 174.816 176.870 -0.090 0.000 1.008 38 L CA -2.292 52.370 54.840 -0.297 0.000 0.818 38 L CB 1.865 43.488 42.059 -0.727 0.000 1.296 38 L HN 0.502 nan 8.230 nan 0.000 0.427 39 P HA 0.483 nan 4.420 nan 0.000 0.276 39 P C -0.185 177.237 177.300 0.204 0.000 1.252 39 P CA 0.031 63.191 63.100 0.099 0.000 0.802 39 P CB 1.274 33.008 31.700 0.058 0.000 1.035 40 G N -0.370 108.567 108.800 0.228 0.000 2.612 40 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 40 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 40 G C -1.014 174.066 174.900 0.300 0.000 1.274 40 G CA -0.839 44.407 45.100 0.244 0.000 0.849 40 G HN 0.750 nan 8.290 nan 0.000 0.595 41 R N -0.467 120.115 120.500 0.136 0.000 2.549 41 R HA 0.765 5.105 4.340 -0.000 0.000 0.267 41 R C 0.399 176.649 176.300 -0.084 0.000 1.045 41 R CA -0.417 55.652 56.100 -0.051 0.000 1.115 41 R CB 0.681 30.872 30.300 -0.181 0.000 1.121 41 R HN 0.770 nan 8.270 nan 0.000 0.543 42 W N 0.362 121.483 121.300 -0.298 0.000 3.060 42 W HA 0.527 5.188 4.660 0.002 0.000 0.346 42 W C -1.475 174.888 176.519 -0.260 0.000 1.194 42 W CA -1.028 56.021 57.345 -0.493 0.000 1.105 42 W CB 0.588 29.464 29.460 -0.973 0.000 1.487 42 W HN 0.319 nan 8.180 nan 0.000 0.592 43 K N 1.775 122.245 120.400 0.117 0.000 2.378 43 K HA 0.432 4.752 4.320 -0.000 0.000 0.252 43 K C -2.559 174.215 176.600 0.290 0.000 0.931 43 K CA -1.731 54.598 56.287 0.070 0.000 0.794 43 K CB 2.659 35.169 32.500 0.018 0.000 1.181 43 K HN -0.020 nan 8.250 nan 0.000 0.425 44 P HA 0.148 nan 4.420 nan 0.000 0.275 44 P C -1.175 176.211 177.300 0.142 0.000 1.228 44 P CA -0.291 62.983 63.100 0.290 0.000 0.786 44 P CB 1.089 32.954 31.700 0.275 0.000 0.927 45 K N 1.831 122.298 120.400 0.111 0.000 2.556 45 K HA 0.502 4.822 4.320 -0.000 0.000 0.274 45 K C -1.180 175.477 176.600 0.096 0.000 0.966 45 K CA -0.782 55.559 56.287 0.090 0.000 0.865 45 K CB 1.615 34.165 32.500 0.082 0.000 1.444 45 K HN 0.322 nan 8.250 nan 0.000 0.433 46 M N 4.820 124.492 119.600 0.120 0.000 2.114 46 M HA 0.383 4.863 4.480 -0.000 0.000 0.332 46 M C -0.380 176.094 176.300 0.291 0.000 1.014 46 M CA -0.647 54.771 55.300 0.197 0.000 0.956 46 M CB 0.552 33.252 32.600 0.167 0.000 1.551 46 M HN 0.494 nan 8.290 nan 0.000 0.427 47 I N 0.102 120.798 120.570 0.211 0.000 2.493 47 I HA 0.924 5.094 4.170 -0.000 0.000 0.298 47 I C 0.393 176.382 176.117 -0.214 0.000 0.998 47 I CA -0.851 60.483 61.300 0.058 0.000 1.137 47 I CB 1.900 39.897 38.000 -0.005 0.000 1.310 47 I HN 0.625 nan 8.210 nan 0.000 0.445 48 G N 2.558 110.975 108.800 -0.638 0.000 2.410 48 G HA2 0.740 4.700 3.960 -0.000 0.000 0.330 48 G HA3 0.740 4.700 3.960 -0.000 0.000 0.330 48 G C -0.468 174.120 174.900 -0.519 0.000 1.142 48 G CA -0.550 43.842 45.100 -1.181 0.000 0.902 48 G HN 1.029 nan 8.290 nan 0.000 0.491 49 G N -0.368 108.189 108.800 -0.404 0.000 3.135 49 G HA2 0.414 4.374 3.960 -0.000 0.000 0.278 49 G HA3 0.414 4.374 3.960 -0.000 0.000 0.278 49 G C 0.643 175.444 174.900 -0.166 0.000 1.302 49 G CA -0.477 44.496 45.100 -0.212 0.000 0.880 49 G HN 0.541 nan 8.290 nan 0.000 0.574 50 I N 0.468 120.978 120.570 -0.099 0.000 2.264 50 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 50 I C 2.358 178.447 176.117 -0.047 0.000 1.111 50 I CA 2.378 63.639 61.300 -0.064 0.000 1.382 50 I CB 0.068 38.041 38.000 -0.044 0.000 1.060 50 I HN 0.485 nan 8.210 nan 0.000 0.418 51 G N -1.207 107.566 108.800 -0.045 0.000 3.126 51 G HA2 0.543 4.503 3.960 -0.000 0.000 0.224 51 G HA3 0.543 4.503 3.960 -0.000 0.000 0.224 51 G C 0.563 175.469 174.900 0.009 0.000 1.142 51 G CA 0.428 45.519 45.100 -0.014 0.000 0.759 51 G HN 0.745 nan 8.290 nan 0.000 0.550 52 G N -0.762 108.025 108.800 -0.022 0.000 2.302 52 G HA2 0.270 4.230 3.960 -0.000 0.000 0.264 52 G HA3 0.270 4.230 3.960 -0.000 0.000 0.264 52 G C -1.474 173.406 174.900 -0.034 0.000 1.335 52 G CA -1.058 44.094 45.100 0.087 0.000 0.982 52 G HN 0.112 nan 8.290 nan 0.000 0.473 53 F N 0.670 120.621 119.950 0.002 0.000 2.507 53 F HA 0.843 5.369 4.527 -0.001 0.000 0.327 53 F C 0.868 176.669 175.800 0.002 0.000 1.068 53 F CA -0.721 57.281 58.000 0.003 0.000 0.965 53 F CB 1.885 40.888 39.000 0.005 0.000 1.192 53 F HN 0.620 nan 8.300 nan 0.000 0.476 54 I N -0.920 119.751 120.570 0.168 0.000 2.828 54 I HA 0.576 4.746 4.170 -0.000 0.000 0.302 54 I C -1.065 175.114 176.117 0.103 0.000 1.101 54 I CA -1.185 60.175 61.300 0.100 0.000 1.031 54 I CB 2.217 40.241 38.000 0.040 0.000 1.231 54 I HN 0.465 nan 8.210 nan 0.000 0.427 55 K N 3.901 124.343 120.400 0.070 0.000 2.205 55 K HA 0.690 5.010 4.320 -0.000 0.000 0.279 55 K C -0.763 175.851 176.600 0.024 0.000 1.027 55 K CA -0.538 55.782 56.287 0.056 0.000 0.932 55 K CB 1.366 33.892 32.500 0.043 0.000 1.032 55 K HN 0.688 nan 8.250 nan 0.000 0.466 56 V N 0.411 120.339 119.914 0.023 0.000 3.160 56 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 56 V C -1.109 174.964 176.094 -0.035 0.000 1.181 56 V CA -1.293 61.001 62.300 -0.010 0.000 1.047 56 V CB 1.822 33.656 31.823 0.017 0.000 1.068 56 V HN 0.783 nan 8.190 nan 0.000 0.441 57 R N 1.275 121.717 120.500 -0.096 0.000 2.393 57 R HA 0.530 4.870 4.340 -0.000 0.000 0.310 57 R C -0.800 175.482 176.300 -0.030 0.000 0.968 57 R CA -0.486 55.502 56.100 -0.185 0.000 0.867 57 R CB 1.979 31.897 30.300 -0.636 0.000 1.124 57 R HN 0.895 nan 8.270 nan 0.000 0.450 58 Q N 3.309 123.112 119.800 0.004 0.000 2.314 58 Q HA 0.247 4.587 4.340 -0.000 0.000 0.259 58 Q C -1.497 174.472 176.000 -0.052 0.000 0.951 58 Q CA -0.481 55.348 55.803 0.043 0.000 0.909 58 Q CB 0.839 29.616 28.738 0.065 0.000 1.236 58 Q HN 0.518 nan 8.270 nan 0.000 0.444 59 Y N 2.042 122.410 120.300 0.113 0.000 2.393 59 Y HA 0.353 4.902 4.550 -0.001 0.000 0.341 59 Y C -0.330 175.613 175.900 0.072 0.000 0.988 59 Y CA -0.835 57.332 58.100 0.111 0.000 1.078 59 Y CB 1.698 40.210 38.460 0.087 0.000 1.203 59 Y HN 0.593 nan 8.280 nan 0.000 0.453 60 D N 2.241 122.759 120.400 0.196 0.000 2.268 60 D HA 0.197 4.836 4.640 -0.000 0.000 0.249 60 D C -0.361 176.006 176.300 0.112 0.000 1.008 60 D CA -0.301 53.772 54.000 0.122 0.000 0.939 60 D CB 1.284 42.132 40.800 0.080 0.000 1.170 60 D HN 0.457 nan 8.370 nan 0.000 0.468 61 Q N 0.165 120.012 119.800 0.078 0.000 2.463 61 Q HA -0.155 4.185 4.340 -0.000 0.000 0.299 61 Q C -0.648 175.386 176.000 0.057 0.000 1.353 61 Q CA 0.621 56.460 55.803 0.060 0.000 0.828 61 Q CB -1.102 27.668 28.738 0.053 0.000 1.157 61 Q HN 0.435 nan 8.270 nan 0.000 0.436 62 I N 0.928 121.531 120.570 0.056 0.000 2.385 62 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 62 I C 0.662 176.793 176.117 0.024 0.000 0.988 62 I CA -1.028 60.293 61.300 0.035 0.000 1.265 62 I CB 1.248 39.264 38.000 0.028 0.000 1.388 62 I HN 0.192 nan 8.210 nan 0.000 0.480 63 L N 8.138 129.370 121.223 0.015 0.000 2.275 63 L HA 0.563 4.902 4.340 -0.000 0.000 0.288 63 L C -0.664 176.211 176.870 0.009 0.000 1.046 63 L CA 0.271 55.120 54.840 0.014 0.000 0.805 63 L CB 0.530 42.597 42.059 0.012 0.000 1.193 63 L HN 0.383 nan 8.230 nan 0.000 0.426 64 I N 4.310 124.888 120.570 0.014 0.000 2.582 64 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 64 I C -0.598 175.532 176.117 0.023 0.000 1.066 64 I CA -0.621 60.686 61.300 0.012 0.000 1.053 64 I CB 2.210 40.216 38.000 0.009 0.000 1.241 64 I HN 0.588 nan 8.210 nan 0.000 0.421 65 E N 6.361 126.575 120.200 0.023 0.000 2.134 65 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 65 E C -1.135 175.493 176.600 0.047 0.000 0.959 65 E CA -0.593 55.830 56.400 0.038 0.000 0.783 65 E CB 1.439 31.154 29.700 0.026 0.000 1.095 65 E HN 0.425 nan 8.360 nan 0.000 0.399 66 I N 4.251 124.865 120.570 0.075 0.000 2.371 66 I HA 0.155 4.324 4.170 -0.000 0.000 0.282 66 I C -0.131 176.063 176.117 0.129 0.000 1.031 66 I CA -0.708 60.632 61.300 0.066 0.000 1.180 66 I CB 0.889 38.907 38.000 0.030 0.000 1.336 66 I HN 0.720 nan 8.210 nan 0.000 0.467 67 C N 4.932 124.295 119.300 0.105 0.000 4.350 67 C HA -0.156 4.304 4.460 -0.000 0.000 0.302 67 C C 1.597 176.701 174.990 0.190 0.000 1.390 67 C CA 0.530 59.631 59.018 0.138 0.000 2.016 67 C CB -2.536 25.291 27.740 0.145 0.000 1.271 67 C HN 1.284 nan 8.230 nan 0.000 0.760 68 G N -1.184 107.673 108.800 0.095 0.000 2.179 68 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 68 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 68 G C -0.368 174.487 174.900 -0.076 0.000 0.977 68 G CA 0.686 45.780 45.100 -0.010 0.000 0.641 68 G HN 0.929 nan 8.290 nan 0.000 0.533 69 H N 0.866 119.938 119.070 0.002 0.000 2.541 69 H HA 0.548 5.104 4.556 0.000 0.000 0.316 69 H C 0.405 175.734 175.328 0.002 0.000 1.043 69 H CA -0.454 55.595 56.048 0.002 0.000 1.232 69 H CB 0.943 30.707 29.762 0.003 0.000 1.406 69 H HN 0.250 nan 8.280 nan 0.000 0.469 70 K N 2.044 122.503 120.400 0.099 0.000 2.270 70 K HA 0.653 4.972 4.320 -0.000 0.000 0.276 70 K C -0.416 176.220 176.600 0.060 0.000 1.023 70 K CA -0.459 55.864 56.287 0.061 0.000 0.955 70 K CB 1.055 33.575 32.500 0.032 0.000 0.975 70 K HN 0.633 nan 8.250 nan 0.000 0.471 71 A N 3.141 125.986 122.820 0.043 0.000 2.549 71 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 71 A C -1.123 176.477 177.584 0.027 0.000 1.061 71 A CA -0.807 51.250 52.037 0.034 0.000 0.690 71 A CB 0.992 20.009 19.000 0.029 0.000 1.287 71 A HN 0.663 nan 8.150 nan 0.000 0.402 72 I N 1.341 121.927 120.570 0.026 0.000 2.499 72 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 72 I C 0.471 176.606 176.117 0.029 0.000 1.048 72 I CA -0.206 61.110 61.300 0.027 0.000 1.062 72 I CB 2.317 40.332 38.000 0.026 0.000 1.238 72 I HN 1.022 nan 8.210 nan 0.000 0.426 73 G N 3.096 111.917 108.800 0.034 0.000 2.427 73 G HA2 0.302 4.262 3.960 -0.000 0.000 0.306 73 G HA3 0.302 4.262 3.960 -0.000 0.000 0.306 73 G C -1.314 173.618 174.900 0.052 0.000 1.280 73 G CA -0.521 44.602 45.100 0.039 0.000 0.837 73 G HN 0.320 nan 8.290 nan 0.000 0.482 74 T N 0.637 115.224 114.554 0.055 0.000 2.851 74 T HA 0.502 4.852 4.350 -0.000 0.000 0.298 74 T C 0.349 175.093 174.700 0.073 0.000 0.977 74 T CA 0.345 62.489 62.100 0.073 0.000 1.126 74 T CB 0.842 69.747 68.868 0.063 0.000 0.916 74 T HN 1.504 nan 8.240 nan 0.000 0.529 75 V N 2.537 122.513 119.914 0.104 0.000 2.735 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 75 V C -0.897 175.278 176.094 0.135 0.000 1.061 75 V CA -1.200 61.155 62.300 0.091 0.000 0.913 75 V CB 1.557 33.417 31.823 0.061 0.000 1.005 75 V HN 0.738 nan 8.190 nan 0.000 0.428 76 L N 4.098 125.377 121.223 0.093 0.000 2.317 76 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 76 L C -0.650 176.264 176.870 0.073 0.000 1.024 76 L CA -0.922 53.974 54.840 0.093 0.000 0.810 76 L CB 1.983 44.075 42.059 0.055 0.000 1.240 76 L HN 0.519 nan 8.230 nan 0.000 0.427 77 V N 1.852 121.815 119.914 0.082 0.000 2.409 77 V HA 0.856 4.976 4.120 -0.000 0.000 0.291 77 V C 0.358 176.444 176.094 -0.013 0.000 1.020 77 V CA -0.230 62.087 62.300 0.029 0.000 0.848 77 V CB 1.344 33.193 31.823 0.045 0.000 0.990 77 V HN 0.970 nan 8.190 nan 0.000 0.430 78 G N 4.693 113.480 108.800 -0.021 0.000 2.721 78 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 78 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 78 G C -2.902 171.982 174.900 -0.026 0.000 1.383 78 G CA -0.923 44.160 45.100 -0.027 0.000 0.788 78 G HN 0.402 nan 8.290 nan 0.000 0.500 79 P HA 0.136 nan 4.420 nan 0.000 0.246 79 P C 0.380 177.671 177.300 -0.015 0.000 1.686 79 P CA 0.181 63.270 63.100 -0.019 0.000 0.867 79 P CB -0.227 31.464 31.700 -0.015 0.000 1.733 80 T N 1.813 116.358 114.554 -0.016 0.000 2.913 80 T HA 0.218 4.567 4.350 -0.000 0.000 0.297 80 T C -0.940 173.752 174.700 -0.014 0.000 1.029 80 T CA -1.603 60.488 62.100 -0.015 0.000 1.104 80 T CB 0.572 69.431 68.868 -0.015 0.000 0.964 80 T HN 0.074 nan 8.240 nan 0.000 0.532 81 P HA 0.150 nan 4.420 nan 0.000 0.231 81 P C 0.130 177.424 177.300 -0.011 0.000 1.168 81 P CA 0.292 63.385 63.100 -0.011 0.000 0.779 81 P CB 0.289 31.983 31.700 -0.009 0.000 0.844 82 V N 0.416 120.323 119.914 -0.012 0.000 2.888 82 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 82 V C -1.131 174.956 176.094 -0.012 0.000 1.114 82 V CA -1.133 61.160 62.300 -0.011 0.000 0.940 82 V CB 2.201 34.019 31.823 -0.009 0.000 1.021 82 V HN -0.121 nan 8.190 nan 0.000 0.426 83 N N 5.260 123.953 118.700 -0.012 0.000 2.483 83 N HA 0.368 5.108 4.740 -0.000 0.000 0.264 83 N C -0.727 174.777 175.510 -0.010 0.000 1.197 83 N CA 0.377 53.420 53.050 -0.012 0.000 0.927 83 N CB 1.048 39.528 38.487 -0.012 0.000 1.065 83 N HN 0.566 nan 8.380 nan 0.000 0.461 84 I N 3.296 123.860 120.570 -0.010 0.000 2.389 84 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 84 I C -0.216 175.896 176.117 -0.008 0.000 0.999 84 I CA -0.723 60.570 61.300 -0.011 0.000 1.129 84 I CB 1.519 39.511 38.000 -0.014 0.000 1.288 84 I HN 0.162 nan 8.210 nan 0.000 0.444 85 I N 5.650 126.215 120.570 -0.008 0.000 2.301 85 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 85 I C 0.939 177.051 176.117 -0.009 0.000 1.046 85 I CA 0.098 61.394 61.300 -0.006 0.000 1.282 85 I CB 0.573 38.569 38.000 -0.008 0.000 1.409 85 I HN 0.616 nan 8.210 nan 0.000 0.484 86 G N 5.951 114.748 108.800 -0.005 0.000 2.532 86 G HA2 0.350 4.309 3.960 -0.000 0.000 0.291 86 G HA3 0.350 4.309 3.960 -0.000 0.000 0.291 86 G C 0.924 175.821 174.900 -0.005 0.000 1.349 86 G CA -0.511 44.585 45.100 -0.006 0.000 1.038 86 G HN 0.573 nan 8.290 nan 0.000 0.518 87 R N 0.181 120.678 120.500 -0.005 0.000 2.120 87 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 87 R C 2.385 178.685 176.300 -0.000 0.000 1.123 87 R CA 1.419 57.517 56.100 -0.004 0.000 0.975 87 R CB -0.211 30.087 30.300 -0.003 0.000 0.866 87 R HN 0.706 nan 8.270 nan 0.000 0.446 88 N N 0.931 119.633 118.700 0.005 0.000 2.205 88 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 88 N C 1.378 176.893 175.510 0.009 0.000 1.015 88 N CA 1.415 54.470 53.050 0.009 0.000 0.862 88 N CB -0.081 38.415 38.487 0.015 0.000 0.986 88 N HN 0.158 nan 8.380 nan 0.000 0.429 89 L N 0.441 121.668 121.223 0.006 0.000 2.316 89 L HA 0.285 4.624 4.340 -0.000 0.000 0.207 89 L C 2.502 179.370 176.870 -0.004 0.000 1.070 89 L CA 0.405 55.248 54.840 0.005 0.000 0.820 89 L CB -0.686 41.377 42.059 0.007 0.000 0.992 89 L HN 0.047 nan 8.230 nan 0.000 0.466 90 L N -0.569 120.648 121.223 -0.011 0.000 2.131 90 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 90 L C 2.492 179.348 176.870 -0.023 0.000 1.092 90 L CA 1.723 56.549 54.840 -0.023 0.000 0.759 90 L CB -1.138 40.907 42.059 -0.024 0.000 0.903 90 L HN 0.425 nan 8.230 nan 0.000 0.435 91 T N -3.252 111.296 114.554 -0.012 0.000 2.833 91 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 91 T C 1.755 176.452 174.700 -0.005 0.000 1.054 91 T CA 1.021 63.116 62.100 -0.008 0.000 1.135 91 T CB -0.311 68.556 68.868 -0.002 0.000 0.869 91 T HN 0.387 nan 8.240 nan 0.000 0.466 92 Q N 0.963 120.763 119.800 -0.000 0.000 2.224 92 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 92 Q C 2.271 178.278 176.000 0.011 0.000 0.970 92 Q CA 1.293 57.102 55.803 0.009 0.000 0.865 92 Q CB -0.448 28.300 28.738 0.016 0.000 0.922 92 Q HN 0.853 nan 8.270 nan 0.000 0.445 93 I N -4.184 116.378 120.570 -0.013 0.000 3.875 93 I HA 0.376 4.545 4.170 -0.000 0.000 0.329 93 I C 0.722 176.799 176.117 -0.066 0.000 1.295 93 I CA 0.389 61.665 61.300 -0.039 0.000 1.129 93 I CB -0.032 37.895 38.000 -0.121 0.000 1.008 93 I HN 0.124 nan 8.210 nan 0.000 0.413 94 G N 1.770 110.549 108.800 -0.035 0.000 2.198 94 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 94 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 94 G C 0.197 175.068 174.900 -0.049 0.000 1.042 94 G CA 0.143 45.225 45.100 -0.030 0.000 0.791 94 G HN 0.635 nan 8.290 nan 0.000 0.502 95 C N 2.006 121.271 119.300 -0.058 0.000 2.514 95 C HA 0.817 5.276 4.460 -0.000 0.000 0.392 95 C C 1.160 176.130 174.990 -0.033 0.000 1.294 95 C CA 0.714 59.698 59.018 -0.058 0.000 1.957 95 C CB -0.416 27.285 27.740 -0.064 0.000 2.541 95 C HN 1.064 nan 8.230 nan 0.000 0.569 96 T N 4.586 119.124 114.554 -0.027 0.000 2.901 96 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 96 T C -0.830 173.870 174.700 -0.001 0.000 1.084 96 T CA -0.821 61.271 62.100 -0.014 0.000 1.008 96 T CB 1.088 69.945 68.868 -0.019 0.000 1.170 96 T HN 0.621 nan 8.240 nan 0.000 0.509 97 L N 1.685 122.920 121.223 0.020 0.000 2.309 97 L HA 0.601 4.940 4.340 -0.000 0.000 0.282 97 L C -0.634 176.280 176.870 0.073 0.000 1.036 97 L CA -0.814 54.064 54.840 0.064 0.000 0.806 97 L CB 1.300 43.423 42.059 0.107 0.000 1.220 97 L HN 0.741 nan 8.230 nan 0.000 0.429 98 N N 3.142 121.905 118.700 0.105 0.000 2.310 98 N HA 0.734 5.474 4.740 -0.000 0.000 0.292 98 N C -1.226 174.400 175.510 0.194 0.000 1.049 98 N CA -0.494 52.587 53.050 0.051 0.000 0.849 98 N CB 2.047 40.535 38.487 0.002 0.000 1.532 98 N HN 0.397 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574