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 1mtr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.852 120.662 119.800 0.016 0.000 2.348 2 Q HA 0.647 5.048 4.340 0.102 0.000 0.265 2 Q C -1.063 174.951 176.000 0.023 0.000 0.998 2 Q CA -0.594 55.219 55.803 0.017 0.000 0.831 2 Q CB 0.835 29.589 28.738 0.026 0.000 1.251 2 Q HN 0.362 nan 8.270 nan 0.000 0.456 3 I N 3.822 124.399 120.570 0.012 0.000 2.362 3 I HA 0.304 4.536 4.170 0.102 0.000 0.289 3 I C 0.447 176.567 176.117 0.004 0.000 0.994 3 I CA -0.784 60.525 61.300 0.014 0.000 1.158 3 I CB 1.798 39.797 38.000 -0.001 0.000 1.315 3 I HN 0.652 nan 8.210 nan 0.000 0.451 4 T N 3.355 117.927 114.554 0.030 0.000 2.847 4 T HA 0.499 4.910 4.350 0.102 0.000 0.279 4 T C 0.409 175.040 174.700 -0.116 0.000 0.984 4 T CA -0.642 61.446 62.100 -0.021 0.000 0.988 4 T CB 1.341 70.301 68.868 0.153 0.000 1.040 4 T HN 0.479 nan 8.240 nan 0.000 0.528 5 L N -0.085 120.924 121.223 -0.356 0.000 2.965 5 L HA 0.332 4.733 4.340 0.102 0.000 0.254 5 L C 0.899 177.562 176.870 -0.344 0.000 1.220 5 L CA -0.555 54.092 54.840 -0.320 0.000 1.023 5 L CB -0.293 41.582 42.059 -0.307 0.000 1.355 5 L HN 0.763 nan 8.230 nan 0.000 0.545 6 W N 0.766 122.061 121.300 -0.008 0.000 2.519 6 W HA 0.016 4.738 4.660 0.104 0.000 0.266 6 W C 1.007 177.521 176.519 -0.009 0.000 1.253 6 W CA 0.148 57.489 57.345 -0.008 0.000 1.274 6 W CB 0.091 29.548 29.460 -0.006 0.000 1.114 6 W HN -0.014 nan 8.180 nan 0.000 0.596 7 K N -0.152 120.338 120.400 0.149 0.000 2.395 7 K HA 0.427 4.808 4.320 0.102 0.000 0.245 7 K C -0.128 176.488 176.600 0.027 0.000 1.017 7 K CA -1.187 55.151 56.287 0.086 0.000 0.852 7 K CB 1.654 34.207 32.500 0.089 0.000 1.311 7 K HN -0.355 nan 8.250 nan 0.000 0.452 8 R N 2.145 122.655 120.500 0.016 0.000 2.570 8 R HA 0.046 4.448 4.340 0.102 0.000 0.277 8 R C -1.988 174.311 176.300 -0.002 0.000 1.039 8 R CA -1.121 54.977 56.100 -0.004 0.000 1.065 8 R CB 0.034 30.333 30.300 -0.003 0.000 0.964 8 R HN 0.297 nan 8.270 nan 0.000 0.428 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.783 176.512 177.300 -0.008 0.000 1.769 9 P CA 0.244 63.337 63.100 -0.012 0.000 1.102 9 P CB 0.089 31.774 31.700 -0.025 0.000 1.937 10 L N 3.175 124.397 121.223 -0.001 0.000 2.289 10 L HA 0.521 4.923 4.340 0.102 0.000 0.285 10 L C 0.791 177.663 176.870 0.003 0.000 1.049 10 L CA -0.792 54.048 54.840 -0.001 0.000 0.804 10 L CB 1.726 43.785 42.059 0.001 0.000 1.195 10 L HN 0.120 nan 8.230 nan 0.000 0.428 11 V N -0.799 119.116 119.914 0.001 0.000 3.160 11 V HA 0.633 4.815 4.120 0.102 0.000 0.310 11 V C -0.209 175.888 176.094 0.005 0.000 1.181 11 V CA -0.647 61.657 62.300 0.006 0.000 1.047 11 V CB 1.962 33.788 31.823 0.005 0.000 1.068 11 V HN 0.615 nan 8.190 nan 0.000 0.441 12 T N 3.795 118.355 114.554 0.010 0.000 2.882 12 T HA 0.733 5.145 4.350 0.102 0.000 0.287 12 T C -0.052 174.654 174.700 0.010 0.000 0.992 12 T CA 0.036 62.141 62.100 0.008 0.000 1.076 12 T CB 0.734 69.607 68.868 0.009 0.000 0.961 12 T HN 0.994 nan 8.240 nan 0.000 0.490 13 I N -0.180 120.393 120.570 0.005 0.000 2.934 13 I HA 0.757 4.989 4.170 0.102 0.000 0.306 13 I C -0.667 175.449 176.117 -0.001 0.000 1.110 13 I CA -1.463 59.840 61.300 0.005 0.000 1.019 13 I CB 2.426 40.426 38.000 0.000 0.000 1.227 13 I HN 0.404 nan 8.210 nan 0.000 0.434 14 R N 4.559 125.059 120.500 -0.000 0.000 2.393 14 R HA 0.763 5.164 4.340 0.102 0.000 0.315 14 R C -1.844 174.449 176.300 -0.013 0.000 0.952 14 R CA -0.644 55.452 56.100 -0.007 0.000 0.842 14 R CB 1.820 32.117 30.300 -0.003 0.000 1.163 14 R HN 0.904 nan 8.270 nan 0.000 0.450 15 I N 2.860 123.416 120.570 -0.024 0.000 2.607 15 I HA 0.364 4.596 4.170 0.102 0.000 0.290 15 I C 0.411 176.499 176.117 -0.049 0.000 1.129 15 I CA 0.076 61.354 61.300 -0.036 0.000 1.042 15 I CB 2.047 40.020 38.000 -0.044 0.000 1.242 15 I HN 0.877 nan 8.210 nan 0.000 0.421 16 G N 4.529 113.296 108.800 -0.055 0.000 2.225 16 G HA2 -0.148 3.874 3.960 0.102 0.000 0.267 16 G HA3 -0.148 3.874 3.960 0.102 0.000 0.267 16 G C 1.066 175.942 174.900 -0.039 0.000 1.024 16 G CA 0.546 45.610 45.100 -0.060 0.000 0.784 16 G HN 2.125 nan 8.290 nan 0.000 0.507 17 G N -1.703 107.080 108.800 -0.028 0.000 2.184 17 G HA2 -0.253 3.768 3.960 0.102 0.000 0.264 17 G HA3 -0.253 3.768 3.960 0.102 0.000 0.264 17 G C 0.222 175.110 174.900 -0.019 0.000 0.975 17 G CA 1.484 46.572 45.100 -0.019 0.000 0.642 17 G HN 1.510 nan 8.290 nan 0.000 0.536 18 Q N -0.421 119.365 119.800 -0.025 0.000 2.342 18 Q HA 0.700 5.102 4.340 0.102 0.000 0.267 18 Q C -0.636 175.352 176.000 -0.020 0.000 1.038 18 Q CA -1.094 54.696 55.803 -0.022 0.000 0.832 18 Q CB 1.064 29.785 28.738 -0.029 0.000 1.323 18 Q HN 0.126 nan 8.270 nan 0.000 0.448 19 L N 3.492 124.706 121.223 -0.014 0.000 2.305 19 L HA 0.450 4.851 4.340 0.102 0.000 0.281 19 L C -0.467 176.396 176.870 -0.012 0.000 1.085 19 L CA 0.558 55.392 54.840 -0.011 0.000 0.813 19 L CB 1.141 43.196 42.059 -0.007 0.000 1.157 19 L HN 0.615 nan 8.230 nan 0.000 0.436 20 K N 2.122 122.515 120.400 -0.012 0.000 2.495 20 K HA 0.528 4.909 4.320 0.102 0.000 0.268 20 K C -1.145 175.450 176.600 -0.008 0.000 1.008 20 K CA -0.991 55.289 56.287 -0.013 0.000 0.882 20 K CB 2.113 34.602 32.500 -0.019 0.000 1.443 20 K HN 0.310 nan 8.250 nan 0.000 0.447 21 E N 0.774 120.969 120.200 -0.009 0.000 2.175 21 E HA 0.556 4.968 4.350 0.102 0.000 0.278 21 E C -1.204 175.391 176.600 -0.009 0.000 0.969 21 E CA -0.504 55.893 56.400 -0.006 0.000 0.796 21 E CB 1.993 31.690 29.700 -0.005 0.000 1.104 21 E HN 0.631 nan 8.360 nan 0.000 0.395 22 A N 2.950 125.765 122.820 -0.008 0.000 2.498 22 A HA 0.542 4.924 4.320 0.102 0.000 0.298 22 A C -1.431 176.146 177.584 -0.011 0.000 1.075 22 A CA -0.723 51.308 52.037 -0.010 0.000 0.714 22 A CB 1.263 20.257 19.000 -0.011 0.000 1.299 22 A HN 0.464 nan 8.150 nan 0.000 0.407 23 L N 1.538 122.753 121.223 -0.014 0.000 2.276 23 L HA 0.534 4.935 4.340 0.102 0.000 0.286 23 L C -0.737 176.121 176.870 -0.019 0.000 1.061 23 L CA -0.215 54.615 54.840 -0.016 0.000 0.807 23 L CB 0.727 42.775 42.059 -0.019 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.156 126.366 121.223 -0.021 0.000 2.342 24 L HA 0.291 4.693 4.340 0.102 0.000 0.285 24 L C -0.382 176.472 176.870 -0.027 0.000 1.095 24 L CA -0.061 54.764 54.840 -0.025 0.000 0.843 24 L CB 0.294 42.336 42.059 -0.028 0.000 1.201 24 L HN 0.581 nan 8.230 nan 0.000 0.445 25 D N 2.316 122.700 120.400 -0.026 0.000 2.454 25 D HA 0.097 4.798 4.640 0.102 0.000 0.247 25 D C 1.171 177.455 176.300 -0.026 0.000 1.129 25 D CA -0.370 53.613 54.000 -0.028 0.000 0.877 25 D CB 1.564 42.347 40.800 -0.027 0.000 1.082 25 D HN 0.578 nan 8.370 nan 0.000 0.537 26 T N -0.121 114.417 114.554 -0.027 0.000 3.072 26 T HA 0.034 4.446 4.350 0.102 0.000 0.266 26 T C 1.654 176.341 174.700 -0.022 0.000 1.127 26 T CA 0.649 62.736 62.100 -0.022 0.000 1.107 26 T CB 0.107 68.963 68.868 -0.019 0.000 0.910 26 T HN 0.302 nan 8.240 nan 0.000 0.513 27 G N 0.621 109.405 108.800 -0.028 0.000 2.985 27 G HA2 0.486 4.508 3.960 0.102 0.000 0.209 27 G HA3 0.486 4.508 3.960 0.102 0.000 0.209 27 G C 0.482 175.364 174.900 -0.029 0.000 1.165 27 G CA 0.016 45.099 45.100 -0.029 0.000 0.776 27 G HN 0.793 nan 8.290 nan 0.000 0.541 28 A N 0.610 123.414 122.820 -0.027 0.000 2.260 28 A HA 0.514 4.895 4.320 0.102 0.000 0.308 28 A C 0.736 178.309 177.584 -0.019 0.000 1.254 28 A CA -0.468 51.553 52.037 -0.027 0.000 0.874 28 A CB 0.732 19.716 19.000 -0.026 0.000 1.153 28 A HN 0.059 nan 8.150 nan 0.000 0.527 29 D N 1.082 121.471 120.400 -0.018 0.000 2.117 29 D HA -0.061 4.641 4.640 0.102 0.000 0.198 29 D C 0.102 176.399 176.300 -0.004 0.000 0.982 29 D CA 1.525 55.520 54.000 -0.009 0.000 0.828 29 D CB 0.221 41.017 40.800 -0.006 0.000 0.967 29 D HN 0.629 nan 8.370 nan 0.000 0.464 30 D N -0.436 119.961 120.400 -0.006 0.000 2.449 30 D HA 0.261 4.962 4.640 0.102 0.000 0.250 30 D C -0.326 175.973 176.300 -0.002 0.000 1.050 30 D CA -0.304 53.697 54.000 0.001 0.000 1.024 30 D CB 1.411 42.215 40.800 0.007 0.000 1.218 30 D HN -0.256 nan 8.370 nan 0.000 0.566 31 T N 0.600 115.158 114.554 0.006 0.000 2.749 31 T HA 0.412 4.824 4.350 0.102 0.000 0.287 31 T C -0.171 174.533 174.700 0.007 0.000 0.970 31 T CA -0.494 61.608 62.100 0.004 0.000 0.980 31 T CB 0.785 69.658 68.868 0.009 0.000 0.924 31 T HN 0.028 nan 8.240 nan 0.000 0.456 32 V N 5.659 125.571 119.914 -0.004 0.000 2.409 32 V HA 0.493 4.675 4.120 0.102 0.000 0.291 32 V C -0.445 175.642 176.094 -0.011 0.000 1.020 32 V CA -0.948 61.349 62.300 -0.005 0.000 0.848 32 V CB 1.438 33.252 31.823 -0.015 0.000 0.990 32 V HN 0.706 nan 8.190 nan 0.000 0.430 33 I N 3.797 124.360 120.570 -0.011 0.000 2.493 33 I HA 0.395 4.627 4.170 0.102 0.000 0.298 33 I C 0.688 176.788 176.117 -0.028 0.000 0.998 33 I CA -0.766 60.521 61.300 -0.022 0.000 1.137 33 I CB 1.990 39.972 38.000 -0.031 0.000 1.310 33 I HN 0.863 nan 8.210 nan 0.000 0.445 34 E N 4.531 124.712 120.200 -0.031 0.000 2.438 34 E HA 0.016 4.428 4.350 0.102 0.000 0.261 34 E C -0.598 175.976 176.600 -0.043 0.000 1.103 34 E CA -0.405 55.975 56.400 -0.033 0.000 0.959 34 E CB 0.413 30.096 29.700 -0.030 0.000 0.958 34 E HN 0.442 nan 8.360 nan 0.000 0.447 35 E N 1.611 121.784 120.200 -0.044 0.000 2.558 35 E HA 0.033 4.445 4.350 0.102 0.000 0.255 35 E C 0.002 176.568 176.600 -0.056 0.000 0.968 35 E CA 0.742 57.109 56.400 -0.055 0.000 0.939 35 E CB 0.189 29.857 29.700 -0.052 0.000 0.921 35 E HN 0.449 nan 8.360 nan 0.000 0.477 36 M N 0.862 120.419 119.600 -0.071 0.000 2.732 36 M HA 0.444 4.986 4.480 0.102 0.000 0.272 36 M C -1.521 174.723 176.300 -0.093 0.000 1.203 36 M CA -1.146 54.109 55.300 -0.075 0.000 0.841 36 M CB 1.605 34.155 32.600 -0.083 0.000 1.685 36 M HN -0.039 nan 8.290 nan 0.000 0.492 37 N N 2.023 120.678 118.700 -0.076 0.000 2.408 37 N HA 0.591 5.392 4.740 0.102 0.000 0.257 37 N C -1.607 173.825 175.510 -0.131 0.000 1.064 37 N CA -0.059 52.954 53.050 -0.062 0.000 0.952 37 N CB 1.274 39.751 38.487 -0.017 0.000 1.093 37 N HN 0.587 nan 8.380 nan 0.000 0.490 38 L N 4.014 125.096 121.223 -0.236 0.000 2.362 38 L HA 0.491 4.892 4.340 0.102 0.000 0.275 38 L C -1.968 174.799 176.870 -0.172 0.000 0.998 38 L CA -1.823 52.792 54.840 -0.374 0.000 0.820 38 L CB 2.431 43.926 42.059 -0.940 0.000 1.270 38 L HN 0.260 nan 8.230 nan 0.000 0.415 39 P HA 0.352 nan 4.420 nan 0.000 0.271 39 P C -0.153 177.225 177.300 0.130 0.000 1.216 39 P CA 0.266 63.395 63.100 0.047 0.000 0.776 39 P CB 1.302 33.015 31.700 0.022 0.000 0.881 40 G N -0.567 108.364 108.800 0.218 0.000 2.392 40 G HA2 0.377 4.399 3.960 0.102 0.000 0.677 40 G HA3 0.377 4.399 3.960 0.102 0.000 0.677 40 G C -0.761 174.344 174.900 0.342 0.000 1.334 40 G CA -0.338 44.923 45.100 0.268 0.000 0.961 40 G HN 0.624 nan 8.290 nan 0.000 0.616 41 K N -0.107 120.409 120.400 0.193 0.000 2.107 41 K HA 0.813 5.195 4.320 0.102 0.000 0.251 41 K C 0.279 176.887 176.600 0.013 0.000 1.012 41 K CA 0.521 56.838 56.287 0.050 0.000 0.920 41 K CB 0.825 33.304 32.500 -0.035 0.000 1.033 41 K HN 1.982 nan 8.250 nan 0.000 0.478 42 W N -2.131 119.014 121.300 -0.259 0.000 3.217 42 W HA 0.691 5.404 4.660 0.089 0.000 0.323 42 W C -0.673 175.696 176.519 -0.249 0.000 1.216 42 W CA -0.847 56.219 57.345 -0.464 0.000 1.194 42 W CB 0.427 29.296 29.460 -0.985 0.000 1.397 42 W HN 0.862 nan 8.180 nan 0.000 0.537 43 K N 2.423 122.889 120.400 0.109 0.000 2.270 43 K HA 0.718 5.099 4.320 0.102 0.000 0.255 43 K C -3.101 173.668 176.600 0.283 0.000 0.936 43 K CA -1.668 54.652 56.287 0.055 0.000 0.809 43 K CB 1.266 33.770 32.500 0.007 0.000 1.131 43 K HN 0.295 nan 8.250 nan 0.000 0.427 44 P HA 0.322 nan 4.420 nan 0.000 0.271 44 P C -0.798 176.592 177.300 0.151 0.000 1.216 44 P CA -0.285 63.003 63.100 0.314 0.000 0.776 44 P CB 0.781 32.645 31.700 0.274 0.000 0.881 45 K N 2.112 122.583 120.400 0.118 0.000 2.533 45 K HA 0.613 4.994 4.320 0.102 0.000 0.272 45 K C -1.439 175.215 176.600 0.090 0.000 0.985 45 K CA -0.761 55.579 56.287 0.088 0.000 0.876 45 K CB 1.632 34.178 32.500 0.077 0.000 1.452 45 K HN 0.387 nan 8.250 nan 0.000 0.439 46 M N 4.126 123.791 119.600 0.108 0.000 2.326 46 M HA 0.468 5.009 4.480 0.102 0.000 0.306 46 M C -0.648 175.780 176.300 0.212 0.000 1.054 46 M CA -0.888 54.511 55.300 0.164 0.000 0.922 46 M CB 1.706 34.415 32.600 0.182 0.000 1.632 46 M HN 0.544 nan 8.290 nan 0.000 0.436 47 I N -0.680 119.988 120.570 0.163 0.000 2.934 47 I HA 1.056 5.287 4.170 0.102 0.000 0.306 47 I C -0.523 175.439 176.117 -0.259 0.000 1.110 47 I CA -0.815 60.501 61.300 0.026 0.000 1.019 47 I CB 2.404 40.392 38.000 -0.021 0.000 1.227 47 I HN 0.663 nan 8.210 nan 0.000 0.434 48 G N 1.462 109.877 108.800 -0.642 0.000 2.563 48 G HA2 0.761 4.783 3.960 0.102 0.000 0.302 48 G HA3 0.761 4.783 3.960 0.102 0.000 0.302 48 G C -0.909 173.678 174.900 -0.522 0.000 1.301 48 G CA -0.595 43.859 45.100 -1.076 0.000 0.965 48 G HN 1.091 nan 8.290 nan 0.000 0.480 49 G N -0.487 108.089 108.800 -0.373 0.000 3.135 49 G HA2 0.641 4.663 3.960 0.102 0.000 0.278 49 G HA3 0.641 4.663 3.960 0.102 0.000 0.278 49 G C -0.386 174.415 174.900 -0.165 0.000 1.302 49 G CA -0.562 44.413 45.100 -0.208 0.000 0.880 49 G HN 1.246 nan 8.290 nan 0.000 0.574 50 I N -1.588 118.922 120.570 -0.101 0.000 2.634 50 I HA 0.594 4.826 4.170 0.102 0.000 0.284 50 I C 1.269 177.348 176.117 -0.062 0.000 1.124 50 I CA 0.936 62.195 61.300 -0.068 0.000 1.417 50 I CB 0.986 38.958 38.000 -0.047 0.000 1.396 50 I HN 1.531 nan 8.210 nan 0.000 0.571 51 G N 2.359 111.135 108.800 -0.040 0.000 2.284 51 G HA2 0.228 4.249 3.960 0.102 0.000 0.230 51 G HA3 0.228 4.249 3.960 0.102 0.000 0.230 51 G C 0.742 175.634 174.900 -0.014 0.000 1.021 51 G CA -0.241 44.844 45.100 -0.024 0.000 0.619 51 G HN 2.404 nan 8.290 nan 0.000 0.510 52 G N -1.426 107.342 108.800 -0.053 0.000 2.334 52 G HA2 0.464 4.486 3.960 0.102 0.000 0.315 52 G HA3 0.464 4.486 3.960 0.102 0.000 0.315 52 G C -0.819 173.997 174.900 -0.140 0.000 1.284 52 G CA -0.215 44.880 45.100 -0.007 0.000 0.985 52 G HN 0.993 nan 8.290 nan 0.000 0.504 53 F N 0.720 120.670 119.950 -0.000 0.000 2.385 53 F HA 0.746 5.279 4.527 0.010 0.000 0.336 53 F C 1.210 177.010 175.800 -0.000 0.000 1.100 53 F CA -0.254 57.747 58.000 0.001 0.000 1.116 53 F CB 1.441 40.443 39.000 0.003 0.000 1.166 53 F HN 0.589 nan 8.300 nan 0.000 0.511 54 I N -0.786 119.853 120.570 0.115 0.000 3.002 54 I HA 0.646 4.878 4.170 0.102 0.000 0.310 54 I C -1.160 175.011 176.117 0.089 0.000 1.087 54 I CA -1.346 59.999 61.300 0.075 0.000 1.017 54 I CB 2.141 40.151 38.000 0.016 0.000 1.226 54 I HN 0.319 nan 8.210 nan 0.000 0.443 55 K N 2.273 122.708 120.400 0.058 0.000 2.156 55 K HA 0.704 5.085 4.320 0.102 0.000 0.271 55 K C -0.818 175.790 176.600 0.013 0.000 0.995 55 K CA -0.597 55.721 56.287 0.051 0.000 0.890 55 K CB 1.908 34.435 32.500 0.044 0.000 1.073 55 K HN 0.595 nan 8.250 nan 0.000 0.454 56 V N -0.251 119.670 119.914 0.012 0.000 3.102 56 V HA 0.617 4.799 4.120 0.102 0.000 0.312 56 V C -0.935 175.123 176.094 -0.060 0.000 1.135 56 V CA -1.275 61.007 62.300 -0.030 0.000 1.022 56 V CB 1.984 33.806 31.823 -0.002 0.000 1.056 56 V HN 0.659 nan 8.190 nan 0.000 0.436 57 R N 1.589 121.991 120.500 -0.163 0.000 2.338 57 R HA 0.490 4.891 4.340 0.102 0.000 0.317 57 R C -0.722 175.517 176.300 -0.103 0.000 0.968 57 R CA -0.457 55.472 56.100 -0.285 0.000 0.849 57 R CB 1.919 31.661 30.300 -0.930 0.000 1.128 57 R HN 0.900 nan 8.270 nan 0.000 0.448 58 Q N 3.403 123.204 119.800 0.002 0.000 2.331 58 Q HA 0.196 4.598 4.340 0.102 0.000 0.257 58 Q C -1.425 174.545 176.000 -0.050 0.000 0.957 58 Q CA -0.398 55.421 55.803 0.027 0.000 0.923 58 Q CB 0.686 29.462 28.738 0.062 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.514 122.879 120.300 0.109 0.000 2.331 59 Y HA 0.311 4.924 4.550 0.105 0.000 0.338 59 Y C -0.166 175.777 175.900 0.072 0.000 0.992 59 Y CA -0.718 57.448 58.100 0.109 0.000 1.121 59 Y CB 1.466 39.973 38.460 0.078 0.000 1.184 59 Y HN 0.590 nan 8.280 nan 0.000 0.469 60 D N 1.821 122.339 120.400 0.197 0.000 2.268 60 D HA 0.128 4.829 4.640 0.102 0.000 0.249 60 D C -0.223 176.144 176.300 0.112 0.000 1.008 60 D CA -0.495 53.579 54.000 0.124 0.000 0.939 60 D CB 1.464 42.312 40.800 0.081 0.000 1.170 60 D HN 0.601 nan 8.370 nan 0.000 0.468 61 Q N 0.321 120.168 119.800 0.079 0.000 2.435 61 Q HA -0.187 4.214 4.340 0.102 0.000 0.312 61 Q C -0.859 175.177 176.000 0.060 0.000 1.333 61 Q CA 0.263 56.102 55.803 0.060 0.000 0.883 61 Q CB -0.577 28.192 28.738 0.051 0.000 1.170 61 Q HN 0.320 nan 8.270 nan 0.000 0.443 62 I N 1.648 122.256 120.570 0.062 0.000 2.342 62 I HA 0.306 4.537 4.170 0.102 0.000 0.291 62 I C -1.979 174.152 176.117 0.024 0.000 1.010 62 I CA -2.307 59.018 61.300 0.041 0.000 1.308 62 I CB 0.804 38.824 38.000 0.033 0.000 1.400 62 I HN 0.062 nan 8.210 nan 0.000 0.488 63 P HA 0.238 nan 4.420 nan 0.000 0.276 63 P C -0.891 176.412 177.300 0.005 0.000 1.235 63 P CA -0.057 63.050 63.100 0.012 0.000 0.772 63 P CB 0.893 32.598 31.700 0.009 0.000 0.871 64 V N 2.834 122.754 119.914 0.010 0.000 2.668 64 V HA 0.302 4.483 4.120 0.102 0.000 0.304 64 V C -0.203 175.902 176.094 0.018 0.000 1.071 64 V CA -0.627 61.677 62.300 0.007 0.000 0.894 64 V CB 2.027 33.854 31.823 0.006 0.000 1.008 64 V HN 0.456 nan 8.190 nan 0.000 0.425 65 E N 4.463 124.673 120.200 0.017 0.000 2.134 65 E HA 0.660 5.071 4.350 0.102 0.000 0.278 65 E C -1.124 175.499 176.600 0.039 0.000 0.959 65 E CA -0.365 56.054 56.400 0.032 0.000 0.783 65 E CB 1.218 30.930 29.700 0.020 0.000 1.095 65 E HN 0.635 nan 8.360 nan 0.000 0.399 69 H N 0.813 119.883 119.070 0.001 0.000 2.489 69 H HA 0.478 5.095 4.556 0.103 0.000 0.322 69 H C -0.485 174.843 175.328 0.001 0.000 1.091 69 H CA -0.401 55.647 56.048 0.001 0.000 1.291 69 H CB 2.466 32.229 29.762 0.002 0.000 1.436 69 H HN -0.021 nan 8.280 nan 0.000 0.480 70 K N 1.729 122.182 120.400 0.088 0.000 2.174 70 K HA 0.553 4.935 4.320 0.102 0.000 0.275 70 K C -1.184 175.450 176.600 0.057 0.000 1.015 70 K CA -0.520 55.799 56.287 0.055 0.000 0.933 70 K CB 0.985 33.499 32.500 0.024 0.000 1.025 70 K HN 0.759 nan 8.250 nan 0.000 0.463 71 A N 4.106 126.951 122.820 0.041 0.000 2.539 71 A HA 0.765 5.147 4.320 0.102 0.000 0.296 71 A C -1.349 176.251 177.584 0.026 0.000 1.073 71 A CA -0.795 51.262 52.037 0.033 0.000 0.700 71 A CB 0.953 19.971 19.000 0.030 0.000 1.296 71 A HN 0.627 nan 8.150 nan 0.000 0.405 72 I N 1.571 122.157 120.570 0.025 0.000 2.503 72 I HA 0.603 4.834 4.170 0.102 0.000 0.282 72 I C 0.375 176.509 176.117 0.029 0.000 1.059 72 I CA -0.116 61.199 61.300 0.026 0.000 1.081 72 I CB 1.883 39.897 38.000 0.024 0.000 1.210 72 I HN 0.939 nan 8.210 nan 0.000 0.450 73 G N 3.137 111.957 108.800 0.033 0.000 2.634 73 G HA2 0.412 4.434 3.960 0.102 0.000 0.309 73 G HA3 0.412 4.434 3.960 0.102 0.000 0.309 73 G C -1.152 173.779 174.900 0.051 0.000 1.299 73 G CA -0.417 44.706 45.100 0.038 0.000 0.798 73 G HN 0.238 nan 8.290 nan 0.000 0.490 74 T N 0.657 115.243 114.554 0.053 0.000 2.870 74 T HA 0.453 4.865 4.350 0.102 0.000 0.300 74 T C 0.246 174.989 174.700 0.071 0.000 0.989 74 T CA 0.241 62.384 62.100 0.072 0.000 1.139 74 T CB 0.827 69.731 68.868 0.061 0.000 0.920 74 T HN 1.435 nan 8.240 nan 0.000 0.537 75 V N 3.585 123.561 119.914 0.103 0.000 2.656 75 V HA 0.695 4.877 4.120 0.102 0.000 0.307 75 V C -0.907 175.267 176.094 0.134 0.000 1.051 75 V CA -1.131 61.222 62.300 0.087 0.000 0.893 75 V CB 1.421 33.274 31.823 0.050 0.000 0.999 75 V HN 0.763 nan 8.190 nan 0.000 0.426 76 L N 5.426 126.701 121.223 0.086 0.000 2.295 76 L HA 0.702 5.103 4.340 0.102 0.000 0.285 76 L C -0.509 176.398 176.870 0.061 0.000 1.035 76 L CA -0.834 54.054 54.840 0.080 0.000 0.806 76 L CB 1.760 43.844 42.059 0.041 0.000 1.214 76 L HN 0.528 nan 8.230 nan 0.000 0.426 77 V N 2.245 122.200 119.914 0.068 0.000 2.417 77 V HA 0.916 5.098 4.120 0.102 0.000 0.291 77 V C 0.438 176.509 176.094 -0.039 0.000 1.024 77 V CA -0.235 62.075 62.300 0.016 0.000 0.861 77 V CB 1.232 33.083 31.823 0.047 0.000 0.985 77 V HN 1.003 nan 8.190 nan 0.000 0.436 78 G N 5.018 113.794 108.800 -0.040 0.000 2.489 78 G HA2 0.537 4.559 3.960 0.102 0.000 0.305 78 G HA3 0.537 4.559 3.960 0.102 0.000 0.305 78 G C -3.352 171.526 174.900 -0.037 0.000 1.311 78 G CA -0.798 44.273 45.100 -0.048 0.000 0.813 78 G HN 0.424 nan 8.290 nan 0.000 0.480 79 P HA 0.293 nan 4.420 nan 0.000 0.273 79 P C -0.514 176.772 177.300 -0.023 0.000 1.319 79 P CA 0.536 63.622 63.100 -0.024 0.000 0.885 79 P CB 0.918 32.607 31.700 -0.018 0.000 1.015 80 T N 3.561 118.101 114.554 -0.023 0.000 2.909 80 T HA 0.481 4.892 4.350 0.102 0.000 0.299 80 T C -1.952 172.735 174.700 -0.021 0.000 1.073 80 T CA -2.122 59.964 62.100 -0.023 0.000 0.999 80 T CB 1.398 70.250 68.868 -0.025 0.000 1.098 80 T HN -0.061 nan 8.240 nan 0.000 0.477 81 P HA 0.118 nan 4.420 nan 0.000 0.218 81 P C -0.073 177.217 177.300 -0.017 0.000 1.149 81 P CA 0.445 63.535 63.100 -0.018 0.000 0.817 81 P CB 0.276 31.965 31.700 -0.018 0.000 0.785 82 V N -1.297 118.605 119.914 -0.019 0.000 3.178 82 V HA 0.331 4.513 4.120 0.102 0.000 0.302 82 V C -1.558 174.524 176.094 -0.020 0.000 1.262 82 V CA -1.143 61.146 62.300 -0.018 0.000 1.030 82 V CB 2.260 34.072 31.823 -0.017 0.000 1.074 82 V HN -0.235 nan 8.190 nan 0.000 0.438 83 N N 3.971 122.660 118.700 -0.018 0.000 2.475 83 N HA 0.430 5.231 4.740 0.102 0.000 0.267 83 N C -0.769 174.731 175.510 -0.018 0.000 1.169 83 N CA 0.315 53.354 53.050 -0.019 0.000 0.947 83 N CB 0.982 39.458 38.487 -0.018 0.000 1.061 83 N HN 0.556 nan 8.380 nan 0.000 0.466 84 I N 3.365 123.924 120.570 -0.018 0.000 2.389 84 I HA 0.267 4.499 4.170 0.102 0.000 0.288 84 I C -0.146 175.962 176.117 -0.015 0.000 0.999 84 I CA -0.645 60.644 61.300 -0.018 0.000 1.129 84 I CB 1.493 39.480 38.000 -0.022 0.000 1.288 84 I HN 0.180 nan 8.210 nan 0.000 0.444 85 I N 5.866 126.428 120.570 -0.015 0.000 2.297 85 I HA 0.335 4.567 4.170 0.102 0.000 0.291 85 I C 0.911 177.020 176.117 -0.014 0.000 1.033 85 I CA 0.119 61.412 61.300 -0.012 0.000 1.253 85 I CB 0.527 38.520 38.000 -0.013 0.000 1.396 85 I HN 0.609 nan 8.210 nan 0.000 0.476 86 G N 5.786 114.580 108.800 -0.010 0.000 2.537 86 G HA2 0.346 4.368 3.960 0.102 0.000 0.297 86 G HA3 0.346 4.368 3.960 0.102 0.000 0.297 86 G C 0.932 175.826 174.900 -0.009 0.000 1.310 86 G CA -0.512 44.582 45.100 -0.011 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.125 120.620 120.500 -0.008 0.000 2.127 87 R HA -0.151 4.251 4.340 0.102 0.000 0.238 87 R C 2.437 178.736 176.300 -0.001 0.000 1.134 87 R CA 1.553 57.649 56.100 -0.006 0.000 0.975 87 R CB -0.188 30.109 30.300 -0.005 0.000 0.865 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.142 119.843 118.700 0.003 0.000 2.205 88 N HA -0.193 4.608 4.740 0.102 0.000 0.186 88 N C 1.567 177.082 175.510 0.008 0.000 1.015 88 N CA 1.486 54.540 53.050 0.008 0.000 0.862 88 N CB -0.295 38.200 38.487 0.013 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.214 121.013 121.223 0.005 0.000 2.408 89 L HA 0.211 4.612 4.340 0.102 0.000 0.215 89 L C 2.425 179.294 176.870 -0.003 0.000 1.081 89 L CA 0.041 54.884 54.840 0.005 0.000 0.840 89 L CB -0.159 41.904 42.059 0.007 0.000 1.002 89 L HN -0.000 nan 8.230 nan 0.000 0.468 90 L N 0.164 121.381 121.223 -0.010 0.000 2.083 90 L HA -0.172 4.230 4.340 0.102 0.000 0.209 90 L C 2.800 179.659 176.870 -0.019 0.000 1.083 90 L CA 1.884 56.712 54.840 -0.021 0.000 0.752 90 L CB -0.904 41.141 42.059 -0.022 0.000 0.899 90 L HN 0.437 nan 8.230 nan 0.000 0.433 91 T N -3.586 110.963 114.554 -0.008 0.000 2.821 91 T HA -0.193 4.219 4.350 0.102 0.000 0.267 91 T C 1.761 176.460 174.700 -0.000 0.000 1.046 91 T CA 0.800 62.897 62.100 -0.005 0.000 1.139 91 T CB -0.264 68.605 68.868 0.000 0.000 0.871 91 T HN 0.363 nan 8.240 nan 0.000 0.454 92 Q N 1.069 120.871 119.800 0.005 0.000 2.170 92 Q HA 0.047 4.448 4.340 0.102 0.000 0.203 92 Q C 2.263 178.275 176.000 0.020 0.000 0.976 92 Q CA 1.401 57.213 55.803 0.014 0.000 0.858 92 Q CB -0.488 28.261 28.738 0.020 0.000 0.907 92 Q HN 0.848 nan 8.270 nan 0.000 0.433 93 I N -3.256 117.317 120.570 0.004 0.000 3.861 93 I HA 0.352 4.584 4.170 0.102 0.000 0.329 93 I C 0.733 176.826 176.117 -0.040 0.000 1.321 93 I CA 0.043 61.339 61.300 -0.006 0.000 1.126 93 I CB -0.416 37.546 38.000 -0.064 0.000 1.018 93 I HN 0.062 nan 8.210 nan 0.000 0.407 97 L N 1.917 123.149 121.223 0.016 0.000 2.307 97 L HA 0.627 5.029 4.340 0.102 0.000 0.282 97 L C -0.139 176.764 176.870 0.056 0.000 1.051 97 L CA -0.859 54.013 54.840 0.053 0.000 0.804 97 L CB 1.094 43.208 42.059 0.090 0.000 1.197 97 L HN 0.667 nan 8.230 nan 0.000 0.431 98 N N 3.908 122.658 118.700 0.084 0.000 2.260 98 N HA 0.639 5.440 4.740 0.102 0.000 0.293 98 N C -1.251 174.353 175.510 0.156 0.000 1.058 98 N CA -0.334 52.733 53.050 0.027 0.000 0.824 98 N CB 2.893 41.377 38.487 -0.005 0.000 1.551 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.588 4.527 0.102 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574