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 1sdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.784 120.592 119.800 0.013 0.000 2.314 2 Q HA 0.658 4.998 4.340 -0.001 0.000 0.259 2 Q C -1.029 174.979 176.000 0.014 0.000 0.951 2 Q CA -0.579 55.230 55.803 0.010 0.000 0.909 2 Q CB 0.706 29.455 28.738 0.018 0.000 1.236 2 Q HN 0.386 nan 8.270 nan 0.000 0.444 3 I N 4.074 124.645 120.570 0.001 0.000 2.362 3 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 3 I C 0.567 176.674 176.117 -0.018 0.000 0.994 3 I CA -0.776 60.526 61.300 0.003 0.000 1.158 3 I CB 1.731 39.727 38.000 -0.006 0.000 1.315 3 I HN 0.694 nan 8.210 nan 0.000 0.451 4 T N 3.540 118.091 114.554 -0.005 0.000 2.754 4 T HA 0.442 4.791 4.350 -0.001 0.000 0.286 4 T C 0.460 175.081 174.700 -0.132 0.000 0.997 4 T CA -0.513 61.535 62.100 -0.086 0.000 0.982 4 T CB 1.267 70.133 68.868 -0.003 0.000 1.027 4 T HN 0.504 nan 8.240 nan 0.000 0.529 5 L N -0.414 120.609 121.223 -0.333 0.000 3.014 5 L HA 0.327 4.667 4.340 -0.001 0.000 0.263 5 L C 1.160 177.900 176.870 -0.218 0.000 1.207 5 L CA -0.548 54.140 54.840 -0.253 0.000 1.017 5 L CB -0.136 41.764 42.059 -0.265 0.000 1.360 5 L HN 0.774 nan 8.230 nan 0.000 0.560 6 W N 1.823 123.117 121.300 -0.011 0.000 2.374 6 W HA -0.107 4.551 4.660 -0.003 0.000 0.288 6 W C 1.280 177.792 176.519 -0.011 0.000 1.218 6 W CA 0.391 57.729 57.345 -0.011 0.000 1.245 6 W CB 0.139 29.595 29.460 -0.008 0.000 1.126 6 W HN 0.113 nan 8.180 nan 0.000 0.545 7 K N -0.331 120.183 120.400 0.189 0.000 2.395 7 K HA 0.550 4.869 4.320 -0.001 0.000 0.245 7 K C -0.358 176.270 176.600 0.048 0.000 1.017 7 K CA -1.095 55.255 56.287 0.105 0.000 0.852 7 K CB 0.962 33.521 32.500 0.098 0.000 1.311 7 K HN -0.284 nan 8.250 nan 0.000 0.452 8 R N 1.391 121.909 120.500 0.029 0.000 2.537 8 R HA 0.040 4.380 4.340 -0.001 0.000 0.281 8 R C -1.906 174.399 176.300 0.009 0.000 0.988 8 R CA -1.006 55.099 56.100 0.009 0.000 1.077 8 R CB -0.108 30.195 30.300 0.006 0.000 0.932 8 R HN 0.470 nan 8.270 nan 0.000 0.409 9 P HA 0.080 nan 4.420 nan 0.000 0.247 9 P C -0.742 176.557 177.300 -0.002 0.000 1.756 9 P CA 0.157 63.255 63.100 -0.003 0.000 1.117 9 P CB 0.207 31.896 31.700 -0.017 0.000 1.869 10 L N 3.579 124.805 121.223 0.005 0.000 2.312 10 L HA 0.535 4.874 4.340 -0.001 0.000 0.281 10 L C 0.858 177.732 176.870 0.007 0.000 1.070 10 L CA -0.827 54.015 54.840 0.005 0.000 0.805 10 L CB 1.648 43.712 42.059 0.007 0.000 1.174 10 L HN 0.142 nan 8.230 nan 0.000 0.434 11 V N -0.740 119.177 119.914 0.006 0.000 3.130 11 V HA 0.604 4.724 4.120 -0.001 0.000 0.310 11 V C -0.141 175.959 176.094 0.010 0.000 1.158 11 V CA -0.667 61.639 62.300 0.010 0.000 1.029 11 V CB 1.927 33.756 31.823 0.011 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 3.958 118.520 114.554 0.014 0.000 2.856 12 T HA 0.679 5.028 4.350 -0.001 0.000 0.292 12 T C 0.007 174.716 174.700 0.014 0.000 0.980 12 T CA 0.140 62.247 62.100 0.011 0.000 1.091 12 T CB 0.582 69.457 68.868 0.012 0.000 0.936 12 T HN 0.974 nan 8.240 nan 0.000 0.503 13 I N -0.406 120.169 120.570 0.008 0.000 2.846 13 I HA 0.795 4.965 4.170 -0.001 0.000 0.307 13 I C -0.683 175.436 176.117 0.003 0.000 1.053 13 I CA -1.325 59.980 61.300 0.009 0.000 1.050 13 I CB 2.183 40.186 38.000 0.005 0.000 1.239 13 I HN 0.346 nan 8.210 nan 0.000 0.439 14 K N 4.889 125.290 120.400 0.003 0.000 2.413 14 K HA 0.708 5.028 4.320 -0.001 0.000 0.257 14 K C -1.682 174.913 176.600 -0.008 0.000 0.946 14 K CA -0.650 55.634 56.287 -0.004 0.000 0.823 14 K CB 1.884 34.383 32.500 -0.002 0.000 1.109 14 K HN 0.794 nan 8.250 nan 0.000 0.427 15 I N 2.665 123.225 120.570 -0.018 0.000 2.644 15 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 15 I C 0.261 176.354 176.117 -0.040 0.000 1.180 15 I CA -0.025 61.258 61.300 -0.028 0.000 1.040 15 I CB 1.801 39.782 38.000 -0.032 0.000 1.255 15 I HN 0.849 nan 8.210 nan 0.000 0.422 16 G N 4.634 113.406 108.800 -0.047 0.000 2.283 16 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.280 16 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.280 16 G C 1.047 175.923 174.900 -0.040 0.000 1.029 16 G CA 0.589 45.655 45.100 -0.056 0.000 0.840 16 G HN 2.114 nan 8.290 nan 0.000 0.505 17 G N -2.182 106.601 108.800 -0.027 0.000 2.179 17 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 17 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 17 G C 0.186 175.075 174.900 -0.020 0.000 0.977 17 G CA 1.157 46.245 45.100 -0.021 0.000 0.641 17 G HN 1.195 nan 8.290 nan 0.000 0.533 18 Q N -0.597 119.189 119.800 -0.023 0.000 2.309 18 Q HA 0.723 5.063 4.340 -0.001 0.000 0.264 18 Q C 0.032 176.022 176.000 -0.017 0.000 1.008 18 Q CA -0.821 54.969 55.803 -0.021 0.000 0.853 18 Q CB 1.992 30.713 28.738 -0.028 0.000 1.314 18 Q HN 0.309 nan 8.270 nan 0.000 0.448 19 L N 2.233 123.448 121.223 -0.013 0.000 2.292 19 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 19 L C -0.214 176.650 176.870 -0.010 0.000 1.065 19 L CA -0.214 54.621 54.840 -0.009 0.000 0.806 19 L CB 0.716 42.772 42.059 -0.005 0.000 1.175 19 L HN 0.440 nan 8.230 nan 0.000 0.431 20 K N 2.120 122.516 120.400 -0.008 0.000 2.482 20 K HA 0.443 4.762 4.320 -0.001 0.000 0.257 20 K C -1.264 175.334 176.600 -0.004 0.000 0.969 20 K CA -1.041 55.241 56.287 -0.008 0.000 0.842 20 K CB 2.430 34.922 32.500 -0.013 0.000 1.359 20 K HN 0.337 nan 8.250 nan 0.000 0.441 21 E N 0.991 121.189 120.200 -0.004 0.000 2.227 21 E HA 0.526 4.876 4.350 -0.001 0.000 0.282 21 E C -0.978 175.620 176.600 -0.003 0.000 1.015 21 E CA -0.397 56.002 56.400 -0.001 0.000 0.823 21 E CB 1.829 31.528 29.700 -0.000 0.000 1.081 21 E HN 0.660 nan 8.360 nan 0.000 0.396 22 A N 2.598 125.417 122.820 -0.002 0.000 2.556 22 A HA 0.563 4.882 4.320 -0.001 0.000 0.294 22 A C -1.423 176.159 177.584 -0.004 0.000 1.091 22 A CA -0.739 51.295 52.037 -0.004 0.000 0.704 22 A CB 1.252 20.250 19.000 -0.004 0.000 1.300 22 A HN 0.424 nan 8.150 nan 0.000 0.406 23 L N 1.397 122.616 121.223 -0.007 0.000 2.275 23 L HA 0.539 4.878 4.340 -0.001 0.000 0.288 23 L C -0.737 176.126 176.870 -0.012 0.000 1.046 23 L CA -0.231 54.603 54.840 -0.009 0.000 0.805 23 L CB 0.653 42.705 42.059 -0.011 0.000 1.193 23 L HN 0.569 nan 8.230 nan 0.000 0.426 24 L N 5.189 126.403 121.223 -0.014 0.000 2.407 24 L HA 0.268 4.608 4.340 -0.001 0.000 0.282 24 L C -0.411 176.446 176.870 -0.021 0.000 1.110 24 L CA 0.004 54.833 54.840 -0.019 0.000 0.863 24 L CB 0.152 42.197 42.059 -0.023 0.000 1.207 24 L HN 0.584 nan 8.230 nan 0.000 0.454 25 D N 1.920 122.309 120.400 -0.020 0.000 2.446 25 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 25 D C 1.225 177.514 176.300 -0.020 0.000 1.137 25 D CA -0.368 53.619 54.000 -0.021 0.000 0.890 25 D CB 1.400 42.188 40.800 -0.021 0.000 1.071 25 D HN 0.564 nan 8.370 nan 0.000 0.528 26 T N -0.355 114.187 114.554 -0.021 0.000 2.962 26 T HA -0.012 4.337 4.350 -0.001 0.000 0.270 26 T C 1.776 176.467 174.700 -0.016 0.000 1.088 26 T CA 0.841 62.932 62.100 -0.016 0.000 1.127 26 T CB 0.021 68.882 68.868 -0.013 0.000 0.883 26 T HN 0.287 nan 8.240 nan 0.000 0.493 27 G N 0.890 109.677 108.800 -0.022 0.000 2.712 27 G HA2 0.438 4.398 3.960 -0.001 0.000 0.212 27 G HA3 0.438 4.398 3.960 -0.001 0.000 0.212 27 G C 0.559 175.445 174.900 -0.023 0.000 1.142 27 G CA 0.069 45.155 45.100 -0.023 0.000 0.789 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.611 123.418 122.820 -0.021 0.000 2.276 28 A HA 0.491 4.811 4.320 -0.001 0.000 0.300 28 A C 0.760 178.337 177.584 -0.012 0.000 1.235 28 A CA -0.415 51.610 52.037 -0.020 0.000 0.867 28 A CB 0.633 19.621 19.000 -0.019 0.000 1.137 28 A HN 0.070 nan 8.150 nan 0.000 0.527 29 D N 0.952 121.346 120.400 -0.010 0.000 2.178 29 D HA -0.032 4.608 4.640 -0.001 0.000 0.202 29 D C -0.085 176.218 176.300 0.006 0.000 0.974 29 D CA 1.476 55.476 54.000 -0.000 0.000 0.841 29 D CB 0.248 41.051 40.800 0.004 0.000 0.953 29 D HN 0.601 nan 8.370 nan 0.000 0.478 30 D N -0.675 119.728 120.400 0.005 0.000 2.419 30 D HA 0.266 4.905 4.640 -0.001 0.000 0.234 30 D C -0.372 175.934 176.300 0.010 0.000 1.014 30 D CA -0.340 53.668 54.000 0.013 0.000 0.919 30 D CB 1.670 42.482 40.800 0.020 0.000 1.366 30 D HN -0.287 nan 8.370 nan 0.000 0.490 31 T N 0.552 115.116 114.554 0.017 0.000 2.767 31 T HA 0.479 4.828 4.350 -0.001 0.000 0.288 31 T C -0.188 174.524 174.700 0.019 0.000 0.963 31 T CA -0.473 61.636 62.100 0.014 0.000 1.019 31 T CB 0.822 69.701 68.868 0.018 0.000 0.923 31 T HN 0.050 nan 8.240 nan 0.000 0.468 32 V N 5.344 125.264 119.914 0.010 0.000 2.525 32 V HA 0.505 4.624 4.120 -0.001 0.000 0.299 32 V C -0.676 175.419 176.094 0.001 0.000 1.034 32 V CA -0.963 61.343 62.300 0.009 0.000 0.863 32 V CB 1.593 33.418 31.823 0.003 0.000 0.999 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 3.439 124.009 120.570 0.000 0.000 2.530 33 I HA 0.441 4.611 4.170 -0.001 0.000 0.297 33 I C 0.680 176.787 176.117 -0.016 0.000 1.011 33 I CA -0.655 60.638 61.300 -0.011 0.000 1.107 33 I CB 2.074 40.062 38.000 -0.020 0.000 1.285 33 I HN 0.901 nan 8.210 nan 0.000 0.436 34 E N 4.712 124.900 120.200 -0.020 0.000 2.442 34 E HA 0.024 4.374 4.350 -0.001 0.000 0.260 34 E C -0.539 176.041 176.600 -0.033 0.000 1.148 34 E CA -0.495 55.891 56.400 -0.023 0.000 0.976 34 E CB 0.632 30.319 29.700 -0.021 0.000 0.967 34 E HN 0.337 nan 8.360 nan 0.000 0.454 35 E N 1.339 121.518 120.200 -0.034 0.000 2.558 35 E HA 0.011 4.361 4.350 -0.001 0.000 0.255 35 E C 0.114 176.683 176.600 -0.052 0.000 0.968 35 E CA 0.782 57.155 56.400 -0.045 0.000 0.939 35 E CB 0.187 29.862 29.700 -0.041 0.000 0.921 35 E HN 0.510 nan 8.360 nan 0.000 0.477 36 M N -0.685 118.873 119.600 -0.071 0.000 2.732 36 M HA 0.381 4.861 4.480 -0.001 0.000 0.272 36 M C -0.974 175.253 176.300 -0.120 0.000 1.203 36 M CA -0.841 54.408 55.300 -0.084 0.000 0.841 36 M CB 1.662 34.210 32.600 -0.086 0.000 1.685 36 M HN -0.031 nan 8.290 nan 0.000 0.492 37 S N 1.708 117.340 115.700 -0.114 0.000 2.545 37 S HA 0.777 5.247 4.470 -0.001 0.000 0.275 37 S C -0.653 173.807 174.600 -0.232 0.000 1.299 37 S CA -0.615 57.502 58.200 -0.138 0.000 1.048 37 S CB 0.511 63.669 63.200 -0.071 0.000 0.938 37 S HN 0.495 nan 8.310 nan 0.000 0.496 38 L N 3.617 124.605 121.223 -0.392 0.000 2.393 38 L HA 0.560 4.900 4.340 -0.001 0.000 0.260 38 L C -2.219 174.502 176.870 -0.248 0.000 1.002 38 L CA -2.152 52.401 54.840 -0.479 0.000 0.818 38 L CB 2.168 43.633 42.059 -0.990 0.000 1.369 38 L HN 0.429 nan 8.230 nan 0.000 0.412 39 P HA 0.460 nan 4.420 nan 0.000 0.276 39 P C -0.016 177.400 177.300 0.194 0.000 1.252 39 P CA 0.172 63.309 63.100 0.061 0.000 0.802 39 P CB 1.224 32.944 31.700 0.033 0.000 1.035 40 G N 0.593 109.521 108.800 0.213 0.000 2.698 40 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.225 40 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.225 40 G C -0.617 174.453 174.900 0.283 0.000 1.345 40 G CA -0.838 44.392 45.100 0.216 0.000 0.871 40 G HN 0.688 nan 8.290 nan 0.000 0.540 41 R N -0.273 120.321 120.500 0.157 0.000 2.577 41 R HA 0.531 4.871 4.340 -0.001 0.000 0.269 41 R C 0.281 176.595 176.300 0.024 0.000 1.084 41 R CA 0.481 56.598 56.100 0.029 0.000 1.163 41 R CB 0.898 31.159 30.300 -0.066 0.000 1.100 41 R HN 0.845 nan 8.270 nan 0.000 0.547 42 W N 0.160 121.315 121.300 -0.241 0.000 3.075 42 W HA 0.526 5.186 4.660 0.000 0.000 0.334 42 W C -1.428 174.943 176.519 -0.248 0.000 1.243 42 W CA -1.029 56.044 57.345 -0.454 0.000 1.170 42 W CB 0.891 29.741 29.460 -1.016 0.000 1.452 42 W HN 0.497 nan 8.180 nan 0.000 0.572 43 K N 1.184 121.639 120.400 0.092 0.000 2.508 43 K HA 0.613 4.933 4.320 -0.001 0.000 0.260 43 K C -2.984 173.781 176.600 0.275 0.000 0.949 43 K CA -1.803 54.506 56.287 0.037 0.000 0.834 43 K CB 2.762 35.232 32.500 -0.049 0.000 1.365 43 K HN 0.017 nan 8.250 nan 0.000 0.437 44 P HA 0.180 nan 4.420 nan 0.000 0.277 44 P C -1.339 176.033 177.300 0.120 0.000 1.240 44 P CA -0.331 62.910 63.100 0.235 0.000 0.798 44 P CB 1.056 32.885 31.700 0.216 0.000 0.979 45 K N 1.545 122.006 120.400 0.101 0.000 2.527 45 K HA 0.502 4.821 4.320 -0.001 0.000 0.260 45 K C -1.053 175.603 176.600 0.092 0.000 0.937 45 K CA -0.756 55.581 56.287 0.083 0.000 0.826 45 K CB 1.489 34.036 32.500 0.079 0.000 1.359 45 K HN 0.313 nan 8.250 nan 0.000 0.434 46 M N 5.161 124.827 119.600 0.110 0.000 2.268 46 M HA 0.433 4.913 4.480 -0.001 0.000 0.344 46 M C -0.222 176.247 176.300 0.281 0.000 1.106 46 M CA -0.719 54.689 55.300 0.180 0.000 1.010 46 M CB 0.658 33.335 32.600 0.128 0.000 1.649 46 M HN 0.580 nan 8.290 nan 0.000 0.443 47 I N -0.480 120.252 120.570 0.269 0.000 2.689 47 I HA 0.949 5.119 4.170 -0.001 0.000 0.299 47 I C -0.034 176.005 176.117 -0.130 0.000 1.059 47 I CA -0.873 60.508 61.300 0.134 0.000 1.055 47 I CB 2.334 40.358 38.000 0.041 0.000 1.243 47 I HN 0.646 nan 8.210 nan 0.000 0.425 48 G N 2.996 111.459 108.800 -0.561 0.000 2.417 48 G HA2 0.657 4.616 3.960 -0.001 0.000 0.320 48 G HA3 0.657 4.616 3.960 -0.001 0.000 0.320 48 G C -0.349 174.222 174.900 -0.547 0.000 1.204 48 G CA -0.624 43.726 45.100 -1.250 0.000 0.923 48 G HN 1.041 nan 8.290 nan 0.000 0.466 49 G N 0.775 109.324 108.800 -0.418 0.000 2.705 49 G HA2 0.461 4.421 3.960 -0.001 0.000 0.299 49 G HA3 0.461 4.421 3.960 -0.001 0.000 0.299 49 G C 1.282 176.072 174.900 -0.182 0.000 1.315 49 G CA -0.458 44.510 45.100 -0.220 0.000 1.045 49 G HN 0.940 nan 8.290 nan 0.000 0.517 50 I N -2.468 118.035 120.570 -0.111 0.000 2.454 50 I HA 0.071 4.240 4.170 -0.001 0.000 0.254 50 I C 1.790 177.869 176.117 -0.064 0.000 1.156 50 I CA 1.581 62.834 61.300 -0.078 0.000 1.433 50 I CB -0.041 37.928 38.000 -0.053 0.000 1.082 50 I HN 0.393 nan 8.210 nan 0.000 0.432 51 G N 0.321 109.083 108.800 -0.063 0.000 3.126 51 G HA2 0.562 4.522 3.960 -0.001 0.000 0.224 51 G HA3 0.562 4.522 3.960 -0.001 0.000 0.224 51 G C 0.545 175.434 174.900 -0.018 0.000 1.142 51 G CA 0.352 45.433 45.100 -0.032 0.000 0.759 51 G HN 0.861 nan 8.290 nan 0.000 0.550 52 G N -0.788 107.980 108.800 -0.054 0.000 2.293 52 G HA2 0.185 4.145 3.960 -0.001 0.000 0.282 52 G HA3 0.185 4.145 3.960 -0.001 0.000 0.282 52 G C -1.288 173.559 174.900 -0.089 0.000 1.299 52 G CA -1.147 43.961 45.100 0.013 0.000 1.018 52 G HN 0.129 nan 8.290 nan 0.000 0.478 53 F N 0.822 120.774 119.950 0.003 0.000 2.425 53 F HA 0.784 5.311 4.527 0.000 0.000 0.331 53 F C 1.080 176.882 175.800 0.004 0.000 1.085 53 F CA -0.427 57.575 58.000 0.004 0.000 1.028 53 F CB 1.738 40.741 39.000 0.006 0.000 1.177 53 F HN 0.603 nan 8.300 nan 0.000 0.487 54 I N -0.513 120.154 120.570 0.162 0.000 2.785 54 I HA 0.564 4.734 4.170 -0.001 0.000 0.302 54 I C -1.058 175.125 176.117 0.110 0.000 1.069 54 I CA -1.147 60.215 61.300 0.102 0.000 1.045 54 I CB 2.155 40.181 38.000 0.042 0.000 1.236 54 I HN 0.451 nan 8.210 nan 0.000 0.429 55 K N 4.286 124.731 120.400 0.074 0.000 2.201 55 K HA 0.629 4.949 4.320 -0.001 0.000 0.278 55 K C -0.780 175.839 176.600 0.031 0.000 1.027 55 K CA -0.569 55.755 56.287 0.060 0.000 0.909 55 K CB 1.384 33.913 32.500 0.049 0.000 1.062 55 K HN 0.669 nan 8.250 nan 0.000 0.465 56 V N 0.817 120.751 119.914 0.033 0.000 3.141 56 V HA 0.623 4.742 4.120 -0.001 0.000 0.312 56 V C -0.893 175.193 176.094 -0.013 0.000 1.157 56 V CA -1.273 61.030 62.300 0.005 0.000 1.041 56 V CB 1.786 33.625 31.823 0.026 0.000 1.071 56 V HN 0.748 nan 8.190 nan 0.000 0.441 57 R N 1.475 121.925 120.500 -0.082 0.000 2.346 57 R HA 0.485 4.825 4.340 -0.001 0.000 0.311 57 R C -0.650 175.630 176.300 -0.033 0.000 0.983 57 R CA -0.433 55.572 56.100 -0.158 0.000 0.880 57 R CB 1.699 31.638 30.300 -0.601 0.000 1.100 57 R HN 0.887 nan 8.270 nan 0.000 0.453 58 Q N 3.397 123.200 119.800 0.005 0.000 2.340 58 Q HA 0.217 4.556 4.340 -0.001 0.000 0.259 58 Q C -1.493 174.486 176.000 -0.035 0.000 0.964 58 Q CA -0.456 55.372 55.803 0.043 0.000 0.900 58 Q CB 0.748 29.524 28.738 0.064 0.000 1.228 58 Q HN 0.515 nan 8.270 nan 0.000 0.449 59 Y N 2.271 122.642 120.300 0.118 0.000 2.352 59 Y HA 0.343 4.893 4.550 -0.001 0.000 0.339 59 Y C -0.158 175.788 175.900 0.077 0.000 0.992 59 Y CA -0.739 57.432 58.100 0.118 0.000 1.100 59 Y CB 1.569 40.082 38.460 0.088 0.000 1.192 59 Y HN 0.587 nan 8.280 nan 0.000 0.458 60 D N 1.798 122.321 120.400 0.205 0.000 2.326 60 D HA 0.226 4.865 4.640 -0.001 0.000 0.248 60 D C -0.474 175.896 176.300 0.116 0.000 1.001 60 D CA -0.475 53.602 54.000 0.128 0.000 0.961 60 D CB 1.451 42.301 40.800 0.084 0.000 1.183 60 D HN 0.584 nan 8.370 nan 0.000 0.502 61 Q N -0.230 119.618 119.800 0.080 0.000 2.463 61 Q HA -0.155 4.184 4.340 -0.001 0.000 0.299 61 Q C -0.677 175.359 176.000 0.060 0.000 1.353 61 Q CA 0.370 56.210 55.803 0.061 0.000 0.828 61 Q CB -0.771 28.000 28.738 0.055 0.000 1.157 61 Q HN 0.338 nan 8.270 nan 0.000 0.436 62 I N 1.028 121.634 120.570 0.059 0.000 2.359 62 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 62 I C 0.862 176.994 176.117 0.024 0.000 0.987 62 I CA -0.577 60.745 61.300 0.038 0.000 1.225 62 I CB 1.118 39.139 38.000 0.034 0.000 1.366 62 I HN 0.193 nan 8.210 nan 0.000 0.466 63 I N 6.756 127.335 120.570 0.014 0.000 2.428 63 I HA 0.350 4.520 4.170 -0.001 0.000 0.289 63 I C 0.061 176.182 176.117 0.006 0.000 1.019 63 I CA -0.175 61.132 61.300 0.012 0.000 1.351 63 I CB 0.953 38.958 38.000 0.010 0.000 1.412 63 I HN 0.319 nan 8.210 nan 0.000 0.513 64 I N 5.454 126.031 120.570 0.012 0.000 2.686 64 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 64 I C -0.518 175.611 176.117 0.020 0.000 1.114 64 I CA -0.676 60.630 61.300 0.011 0.000 1.038 64 I CB 2.509 40.515 38.000 0.011 0.000 1.238 64 I HN 0.567 nan 8.210 nan 0.000 0.420 65 E N 5.919 126.130 120.200 0.019 0.000 2.145 65 E HA 0.554 4.904 4.350 -0.001 0.000 0.270 65 E C -1.431 175.192 176.600 0.039 0.000 0.906 65 E CA -0.580 55.839 56.400 0.031 0.000 0.761 65 E CB 1.576 31.287 29.700 0.018 0.000 1.116 65 E HN 0.446 nan 8.360 nan 0.000 0.408 66 I N 3.902 124.511 120.570 0.064 0.000 2.390 66 I HA 0.306 4.476 4.170 -0.001 0.000 0.283 66 I C 0.414 176.587 176.117 0.094 0.000 1.016 66 I CA -0.416 60.919 61.300 0.058 0.000 1.151 66 I CB 1.629 39.652 38.000 0.038 0.000 1.293 66 I HN 0.795 nan 8.210 nan 0.000 0.458 67 A N 4.870 127.734 122.820 0.073 0.000 2.704 67 A HA -0.121 4.199 4.320 -0.001 0.000 0.299 67 A C 1.523 179.208 177.584 0.167 0.000 1.507 67 A CA 1.073 53.169 52.037 0.098 0.000 0.776 67 A CB -1.803 17.247 19.000 0.084 0.000 1.027 67 A HN 1.759 nan 8.150 nan 0.000 0.475 68 G N -2.725 106.135 108.800 0.101 0.000 2.195 68 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.246 68 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.246 68 G C -0.102 174.769 174.900 -0.048 0.000 0.984 68 G CA 0.849 45.965 45.100 0.026 0.000 0.633 68 G HN 1.676 nan 8.290 nan 0.000 0.525 69 H N 0.491 119.562 119.070 0.002 0.000 2.476 69 H HA 0.600 5.156 4.556 -0.000 0.000 0.328 69 H C 0.307 175.636 175.328 0.002 0.000 1.073 69 H CA -0.382 55.667 56.048 0.002 0.000 1.229 69 H CB 1.456 31.220 29.762 0.002 0.000 1.432 69 H HN 0.189 nan 8.280 nan 0.000 0.477 70 K N 2.374 122.817 120.400 0.072 0.000 2.174 70 K HA 0.713 5.033 4.320 -0.001 0.000 0.275 70 K C -0.904 175.730 176.600 0.056 0.000 1.015 70 K CA -0.454 55.861 56.287 0.047 0.000 0.933 70 K CB 0.704 33.216 32.500 0.019 0.000 1.025 70 K HN 0.753 nan 8.250 nan 0.000 0.463 71 A N 4.128 126.973 122.820 0.042 0.000 2.594 71 A HA 0.630 4.950 4.320 -0.001 0.000 0.291 71 A C -1.624 175.976 177.584 0.028 0.000 1.105 71 A CA -0.854 51.204 52.037 0.036 0.000 0.694 71 A CB 1.152 20.174 19.000 0.037 0.000 1.291 71 A HN 0.775 nan 8.150 nan 0.000 0.410 72 I N 0.149 120.735 120.570 0.027 0.000 2.608 72 I HA 0.798 4.967 4.170 -0.001 0.000 0.295 72 I C 0.132 176.266 176.117 0.030 0.000 1.049 72 I CA 0.207 61.523 61.300 0.027 0.000 1.063 72 I CB 2.191 40.207 38.000 0.026 0.000 1.248 72 I HN 1.277 nan 8.210 nan 0.000 0.424 73 G N 3.394 112.215 108.800 0.035 0.000 2.341 73 G HA2 0.223 4.183 3.960 -0.001 0.000 0.299 73 G HA3 0.223 4.183 3.960 -0.001 0.000 0.299 73 G C -1.375 173.558 174.900 0.054 0.000 1.274 73 G CA -0.598 44.525 45.100 0.040 0.000 0.853 73 G HN 0.467 nan 8.290 nan 0.000 0.493 74 T N 0.320 114.908 114.554 0.057 0.000 2.851 74 T HA 0.510 4.860 4.350 -0.001 0.000 0.298 74 T C -0.131 174.615 174.700 0.078 0.000 0.977 74 T CA 0.065 62.212 62.100 0.077 0.000 1.126 74 T CB 1.215 70.124 68.868 0.068 0.000 0.916 74 T HN 0.587 nan 8.240 nan 0.000 0.529 75 V N 5.222 125.202 119.914 0.110 0.000 2.540 75 V HA 0.440 4.560 4.120 -0.001 0.000 0.302 75 V C -0.185 175.998 176.094 0.148 0.000 1.035 75 V CA -0.911 61.448 62.300 0.098 0.000 0.873 75 V CB 1.634 33.495 31.823 0.063 0.000 0.992 75 V HN 0.704 nan 8.190 nan 0.000 0.428 76 L N 4.927 126.210 121.223 0.101 0.000 2.307 76 L HA 0.710 5.050 4.340 -0.001 0.000 0.282 76 L C -0.631 176.289 176.870 0.083 0.000 1.051 76 L CA -0.782 54.119 54.840 0.102 0.000 0.804 76 L CB 1.696 43.792 42.059 0.063 0.000 1.197 76 L HN 0.323 nan 8.230 nan 0.000 0.431 77 V N 1.874 121.843 119.914 0.091 0.000 2.487 77 V HA 0.933 5.053 4.120 -0.001 0.000 0.298 77 V C 0.328 176.420 176.094 -0.003 0.000 1.028 77 V CA -0.195 62.129 62.300 0.040 0.000 0.860 77 V CB 1.273 33.132 31.823 0.059 0.000 0.991 77 V HN 1.032 nan 8.190 nan 0.000 0.427 78 G N 5.200 113.992 108.800 -0.014 0.000 2.341 78 G HA2 0.444 4.404 3.960 -0.001 0.000 0.299 78 G HA3 0.444 4.404 3.960 -0.001 0.000 0.299 78 G C -3.183 171.707 174.900 -0.017 0.000 1.274 78 G CA -0.478 44.609 45.100 -0.022 0.000 0.853 78 G HN 0.393 nan 8.290 nan 0.000 0.493 79 P HA 0.226 nan 4.420 nan 0.000 0.225 79 P C -0.042 177.253 177.300 -0.008 0.000 1.813 79 P CA 0.254 63.348 63.100 -0.010 0.000 1.013 79 P CB 0.167 31.863 31.700 -0.006 0.000 1.961 80 T N 2.293 116.841 114.554 -0.011 0.000 2.845 80 T HA 0.324 4.673 4.350 -0.001 0.000 0.288 80 T C -1.154 173.539 174.700 -0.013 0.000 0.980 80 T CA -1.990 60.103 62.100 -0.012 0.000 1.071 80 T CB 0.760 69.620 68.868 -0.012 0.000 0.941 80 T HN 0.067 nan 8.240 nan 0.000 0.487 81 P HA 0.140 nan 4.420 nan 0.000 0.229 81 P C 0.143 177.436 177.300 -0.011 0.000 1.160 81 P CA 0.337 63.430 63.100 -0.012 0.000 0.777 81 P CB 0.250 31.942 31.700 -0.012 0.000 0.814 82 V N 0.024 119.930 119.914 -0.013 0.000 2.971 82 V HA 0.377 4.497 4.120 -0.001 0.000 0.309 82 V C -1.316 174.771 176.094 -0.012 0.000 1.130 82 V CA -1.144 61.150 62.300 -0.011 0.000 0.964 82 V CB 2.296 34.113 31.823 -0.011 0.000 1.029 82 V HN -0.171 nan 8.190 nan 0.000 0.427 83 N N 4.891 123.584 118.700 -0.011 0.000 2.497 83 N HA 0.460 5.199 4.740 -0.001 0.000 0.271 83 N C -0.788 174.717 175.510 -0.010 0.000 1.142 83 N CA 0.251 53.295 53.050 -0.010 0.000 0.965 83 N CB 1.187 39.668 38.487 -0.010 0.000 1.077 83 N HN 0.580 nan 8.380 nan 0.000 0.462 84 I N 2.949 123.514 120.570 -0.009 0.000 2.418 84 I HA 0.277 4.446 4.170 -0.001 0.000 0.287 84 I C -0.309 175.805 176.117 -0.006 0.000 1.008 84 I CA -0.736 60.558 61.300 -0.009 0.000 1.104 84 I CB 1.731 39.724 38.000 -0.012 0.000 1.264 84 I HN 0.165 nan 8.210 nan 0.000 0.438 85 I N 5.664 126.230 120.570 -0.007 0.000 2.291 85 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 85 I C 0.886 176.999 176.117 -0.007 0.000 1.050 85 I CA 0.095 61.392 61.300 -0.004 0.000 1.245 85 I CB 0.393 38.390 38.000 -0.005 0.000 1.405 85 I HN 0.614 nan 8.210 nan 0.000 0.478 86 G N 5.734 114.532 108.800 -0.003 0.000 2.557 86 G HA2 0.378 4.338 3.960 -0.001 0.000 0.302 86 G HA3 0.378 4.338 3.960 -0.001 0.000 0.302 86 G C 0.881 175.780 174.900 -0.002 0.000 1.311 86 G CA -0.539 44.559 45.100 -0.004 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.122 120.621 120.500 -0.002 0.000 2.152 87 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 87 R C 2.348 178.650 176.300 0.003 0.000 1.117 87 R CA 1.380 57.480 56.100 -0.001 0.000 0.981 87 R CB -0.148 30.152 30.300 -0.000 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.451 88 N N 1.124 119.829 118.700 0.008 0.000 2.289 88 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 88 N C 1.469 176.986 175.510 0.013 0.000 1.016 88 N CA 1.376 54.434 53.050 0.013 0.000 0.872 88 N CB -0.145 38.353 38.487 0.019 0.000 0.973 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.304 120.925 121.223 0.010 0.000 2.537 89 L HA 0.232 4.571 4.340 -0.001 0.000 0.224 89 L C 2.352 179.223 176.870 0.001 0.000 1.065 89 L CA -0.031 54.815 54.840 0.010 0.000 0.860 89 L CB -0.085 41.981 42.059 0.012 0.000 1.086 89 L HN -0.031 nan 8.230 nan 0.000 0.482 90 L N 0.252 121.471 121.223 -0.006 0.000 2.079 90 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 90 L C 2.834 179.693 176.870 -0.018 0.000 1.081 90 L CA 2.016 56.845 54.840 -0.018 0.000 0.752 90 L CB -1.059 40.988 42.059 -0.019 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.430 111.119 114.554 -0.008 0.000 2.759 91 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 91 T C 1.838 176.537 174.700 -0.002 0.000 1.042 91 T CA 0.946 63.042 62.100 -0.005 0.000 1.140 91 T CB -0.251 68.617 68.868 0.001 0.000 0.864 91 T HN 0.256 nan 8.240 nan 0.000 0.455 92 Q N 1.358 121.161 119.800 0.005 0.000 2.224 92 Q HA 0.124 4.464 4.340 -0.001 0.000 0.203 92 Q C 2.475 178.488 176.000 0.022 0.000 0.970 92 Q CA 1.151 56.964 55.803 0.016 0.000 0.865 92 Q CB -0.481 28.270 28.738 0.022 0.000 0.922 92 Q HN 0.911 nan 8.270 nan 0.000 0.445 93 I N -3.812 116.759 120.570 0.003 0.000 3.684 93 I HA 0.328 4.498 4.170 -0.001 0.000 0.304 93 I C 0.830 176.908 176.117 -0.064 0.000 1.278 93 I CA 0.691 61.981 61.300 -0.017 0.000 1.272 93 I CB -0.161 37.794 38.000 -0.074 0.000 1.029 93 I HN 0.140 nan 8.210 nan 0.000 0.458 94 G N 1.704 110.483 108.800 -0.035 0.000 2.137 94 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.237 94 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.237 94 G C 0.326 175.193 174.900 -0.054 0.000 1.002 94 G CA 0.004 45.084 45.100 -0.034 0.000 0.702 94 G HN 0.943 nan 8.290 nan 0.000 0.515 95 A N 0.264 123.046 122.820 -0.062 0.000 2.401 95 A HA 0.800 5.119 4.320 -0.001 0.000 0.259 95 A C 0.800 178.363 177.584 -0.035 0.000 1.103 95 A CA 1.107 53.108 52.037 -0.060 0.000 0.789 95 A CB 0.467 19.430 19.000 -0.061 0.000 1.035 95 A HN 1.847 nan 8.150 nan 0.000 0.491 96 T N -0.056 114.480 114.554 -0.030 0.000 2.906 96 T HA 0.593 4.942 4.350 -0.001 0.000 0.295 96 T C -0.778 173.920 174.700 -0.004 0.000 1.075 96 T CA -0.729 61.361 62.100 -0.016 0.000 1.005 96 T CB 1.142 69.998 68.868 -0.021 0.000 1.136 96 T HN 0.627 nan 8.240 nan 0.000 0.498 97 L N 2.129 123.362 121.223 0.017 0.000 2.275 97 L HA 0.647 4.987 4.340 -0.001 0.000 0.288 97 L C -1.047 175.870 176.870 0.078 0.000 1.046 97 L CA -0.263 54.613 54.840 0.060 0.000 0.805 97 L CB 0.644 42.758 42.059 0.091 0.000 1.193 97 L HN 0.817 nan 8.230 nan 0.000 0.426 98 N N 5.054 123.814 118.700 0.099 0.000 2.296 98 N HA 0.775 5.514 4.740 -0.001 0.000 0.294 98 N C -1.310 174.302 175.510 0.170 0.000 1.033 98 N CA -0.367 52.707 53.050 0.041 0.000 0.839 98 N CB 1.561 40.049 38.487 0.002 0.000 1.395 98 N HN 0.456 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574