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 2i4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 0.335 120.148 119.800 0.022 0.000 2.312 2 Q HA 0.701 5.040 4.340 -0.001 0.000 0.263 2 Q C -1.090 174.924 176.000 0.023 0.000 0.995 2 Q CA -0.732 55.083 55.803 0.020 0.000 0.853 2 Q CB 1.303 30.055 28.738 0.023 0.000 1.300 2 Q HN 0.373 nan 8.270 nan 0.000 0.448 3 I N 3.039 123.618 120.570 0.015 0.000 2.382 3 I HA 0.202 4.371 4.170 -0.001 0.000 0.285 3 I C 0.325 176.447 176.117 0.007 0.000 1.007 3 I CA -0.577 60.733 61.300 0.016 0.000 1.142 3 I CB 1.846 39.849 38.000 0.006 0.000 1.289 3 I HN 0.610 nan 8.210 nan 0.000 0.453 4 T N 5.919 120.490 114.554 0.029 0.000 2.860 4 T HA 0.333 4.682 4.350 -0.001 0.000 0.299 4 T C 0.662 175.344 174.700 -0.031 0.000 1.045 4 T CA 0.043 62.147 62.100 0.007 0.000 1.071 4 T CB 0.573 69.520 68.868 0.132 0.000 0.985 4 T HN 0.512 nan 8.240 nan 0.000 0.537 5 L N 2.750 123.878 121.223 -0.159 0.000 2.910 5 L HA 0.293 4.632 4.340 -0.001 0.000 0.252 5 L C 1.189 177.992 176.870 -0.111 0.000 1.195 5 L CA -0.417 54.338 54.840 -0.142 0.000 1.003 5 L CB -0.051 41.898 42.059 -0.183 0.000 1.328 5 L HN 0.781 nan 8.230 nan 0.000 0.540 6 W N 0.663 121.962 121.300 -0.003 0.000 2.374 6 W HA -0.097 4.562 4.660 -0.001 0.000 0.288 6 W C 1.134 177.650 176.519 -0.005 0.000 1.218 6 W CA 0.135 57.478 57.345 -0.004 0.000 1.245 6 W CB 0.163 29.622 29.460 -0.001 0.000 1.126 6 W HN 0.188 nan 8.180 nan 0.000 0.545 7 Q N -0.969 118.960 119.800 0.215 0.000 2.445 7 Q HA 0.357 4.697 4.340 -0.001 0.000 0.281 7 Q C -0.280 175.758 176.000 0.064 0.000 1.101 7 Q CA -0.901 54.974 55.803 0.120 0.000 0.833 7 Q CB 1.010 29.808 28.738 0.100 0.000 1.416 7 Q HN -0.126 nan 8.270 nan 0.000 0.451 8 R N 2.108 122.633 120.500 0.041 0.000 2.522 8 R HA 0.115 4.455 4.340 -0.001 0.000 0.284 8 R C -1.921 174.389 176.300 0.017 0.000 1.032 8 R CA -1.038 55.073 56.100 0.019 0.000 1.049 8 R CB -0.140 30.167 30.300 0.012 0.000 0.956 8 R HN 0.366 nan 8.270 nan 0.000 0.422 9 P HA 0.050 nan 4.420 nan 0.000 0.256 9 P C -0.661 176.640 177.300 0.002 0.000 1.688 9 P CA 0.253 63.356 63.100 0.004 0.000 1.162 9 P CB 0.178 31.873 31.700 -0.008 0.000 1.870 10 L N 3.537 124.765 121.223 0.007 0.000 2.334 10 L HA 0.553 4.893 4.340 -0.001 0.000 0.277 10 L C 0.833 177.705 176.870 0.005 0.000 1.075 10 L CA -0.858 53.984 54.840 0.004 0.000 0.804 10 L CB 1.611 43.674 42.059 0.006 0.000 1.174 10 L HN 0.147 nan 8.230 nan 0.000 0.438 11 V N -1.017 118.898 119.914 0.002 0.000 3.114 11 V HA 0.598 4.718 4.120 -0.001 0.000 0.308 11 V C -0.378 175.717 176.094 0.002 0.000 1.168 11 V CA -0.603 61.699 62.300 0.003 0.000 1.015 11 V CB 1.965 33.788 31.823 0.001 0.000 1.050 11 V HN 0.651 nan 8.190 nan 0.000 0.433 12 T N 4.514 119.071 114.554 0.005 0.000 2.749 12 T HA 0.684 5.034 4.350 -0.001 0.000 0.287 12 T C -0.015 174.687 174.700 0.004 0.000 0.970 12 T CA -0.073 62.029 62.100 0.003 0.000 0.980 12 T CB 0.546 69.417 68.868 0.004 0.000 0.924 12 T HN 0.930 nan 8.240 nan 0.000 0.456 13 I N -0.006 120.564 120.570 0.000 0.000 2.707 13 I HA 0.818 4.988 4.170 -0.001 0.000 0.309 13 I C -0.842 175.274 176.117 -0.002 0.000 1.001 13 I CA -1.334 59.966 61.300 0.001 0.000 1.129 13 I CB 1.497 39.495 38.000 -0.003 0.000 1.308 13 I HN 0.191 nan 8.210 nan 0.000 0.466 14 K N 5.604 126.004 120.400 -0.000 0.000 2.394 14 K HA 0.690 5.010 4.320 -0.001 0.000 0.260 14 K C -1.073 175.521 176.600 -0.009 0.000 0.967 14 K CA -0.285 55.999 56.287 -0.004 0.000 0.855 14 K CB 1.898 34.398 32.500 0.001 0.000 1.101 14 K HN 0.714 nan 8.250 nan 0.000 0.433 15 I N 0.286 120.845 120.570 -0.018 0.000 2.649 15 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 15 I C 0.099 176.193 176.117 -0.039 0.000 1.222 15 I CA -0.031 61.253 61.300 -0.028 0.000 1.046 15 I CB 1.674 39.653 38.000 -0.034 0.000 1.272 15 I HN 0.740 nan 8.210 nan 0.000 0.425 16 G N 4.656 113.431 108.800 -0.041 0.000 2.283 16 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.280 16 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.280 16 G C 1.066 175.946 174.900 -0.034 0.000 1.029 16 G CA 0.575 45.647 45.100 -0.047 0.000 0.840 16 G HN 2.131 nan 8.290 nan 0.000 0.505 17 G N -2.140 106.646 108.800 -0.024 0.000 2.184 17 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.264 17 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.264 17 G C 0.269 175.159 174.900 -0.018 0.000 0.975 17 G CA 1.260 46.349 45.100 -0.018 0.000 0.642 17 G HN 1.195 nan 8.290 nan 0.000 0.536 18 Q N -0.685 119.101 119.800 -0.022 0.000 2.257 18 Q HA 0.761 5.101 4.340 -0.001 0.000 0.262 18 Q C -0.084 175.905 176.000 -0.017 0.000 0.997 18 Q CA -0.776 55.014 55.803 -0.021 0.000 0.873 18 Q CB 1.948 30.669 28.738 -0.028 0.000 1.312 18 Q HN 0.296 nan 8.270 nan 0.000 0.450 19 L N 1.923 123.138 121.223 -0.014 0.000 2.296 19 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 19 L C -0.409 176.454 176.870 -0.012 0.000 1.023 19 L CA -0.409 54.425 54.840 -0.010 0.000 0.812 19 L CB 1.033 43.088 42.059 -0.007 0.000 1.223 19 L HN 0.411 nan 8.230 nan 0.000 0.421 20 K N 2.153 122.546 120.400 -0.011 0.000 2.426 20 K HA 0.397 4.717 4.320 -0.001 0.000 0.251 20 K C -1.179 175.416 176.600 -0.009 0.000 0.941 20 K CA -0.933 55.347 56.287 -0.012 0.000 0.808 20 K CB 2.915 35.405 32.500 -0.017 0.000 1.265 20 K HN 0.356 nan 8.250 nan 0.000 0.432 21 E N 1.352 121.547 120.200 -0.008 0.000 2.200 21 E HA 0.471 4.820 4.350 -0.001 0.000 0.283 21 E C -1.513 175.083 176.600 -0.007 0.000 1.015 21 E CA -0.297 56.100 56.400 -0.005 0.000 0.819 21 E CB 1.221 30.919 29.700 -0.004 0.000 1.081 21 E HN 0.616 nan 8.360 nan 0.000 0.397 22 A N 3.822 126.639 122.820 -0.006 0.000 2.515 22 A HA 0.621 4.941 4.320 -0.001 0.000 0.296 22 A C -1.772 175.807 177.584 -0.008 0.000 1.094 22 A CA -0.828 51.203 52.037 -0.008 0.000 0.718 22 A CB 1.174 20.168 19.000 -0.010 0.000 1.307 22 A HN 0.583 nan 8.150 nan 0.000 0.408 23 L N 1.355 122.572 121.223 -0.010 0.000 2.275 23 L HA 0.524 4.864 4.340 -0.001 0.000 0.288 23 L C -0.698 176.163 176.870 -0.015 0.000 1.046 23 L CA -0.277 54.556 54.840 -0.012 0.000 0.805 23 L CB 0.734 42.785 42.059 -0.013 0.000 1.193 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 5.232 126.445 121.223 -0.016 0.000 2.515 24 L HA 0.203 4.543 4.340 -0.001 0.000 0.281 24 L C -0.341 176.515 176.870 -0.024 0.000 1.131 24 L CA 0.117 54.944 54.840 -0.021 0.000 0.905 24 L CB -0.077 41.969 42.059 -0.022 0.000 1.246 24 L HN 0.591 nan 8.230 nan 0.000 0.463 25 D N 1.939 122.324 120.400 -0.025 0.000 2.461 25 D HA 0.105 4.745 4.640 -0.001 0.000 0.240 25 D C 1.231 177.513 176.300 -0.030 0.000 1.094 25 D CA -0.355 53.628 54.000 -0.028 0.000 0.868 25 D CB 1.517 42.301 40.800 -0.027 0.000 1.062 25 D HN 0.546 nan 8.370 nan 0.000 0.530 26 T N -0.187 114.346 114.554 -0.034 0.000 3.035 26 T HA 0.022 4.371 4.350 -0.001 0.000 0.268 26 T C 1.676 176.355 174.700 -0.035 0.000 1.109 26 T CA 0.658 62.738 62.100 -0.035 0.000 1.119 26 T CB 0.095 68.939 68.868 -0.040 0.000 0.900 26 T HN 0.298 nan 8.240 nan 0.000 0.503 27 G N 0.647 109.424 108.800 -0.038 0.000 2.985 27 G HA2 0.493 4.452 3.960 -0.001 0.000 0.209 27 G HA3 0.493 4.452 3.960 -0.001 0.000 0.209 27 G C 0.464 175.342 174.900 -0.036 0.000 1.165 27 G CA 0.035 45.112 45.100 -0.040 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.503 123.304 122.820 -0.032 0.000 2.260 28 A HA 0.530 4.850 4.320 -0.001 0.000 0.314 28 A C 0.683 178.255 177.584 -0.020 0.000 1.257 28 A CA -0.479 51.541 52.037 -0.028 0.000 0.871 28 A CB 0.834 19.818 19.000 -0.026 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 0.988 121.378 120.400 -0.017 0.000 2.117 29 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 29 D C 0.065 176.364 176.300 -0.002 0.000 0.982 29 D CA 1.563 55.559 54.000 -0.008 0.000 0.828 29 D CB 0.261 41.059 40.800 -0.004 0.000 0.967 29 D HN 0.627 nan 8.370 nan 0.000 0.464 30 D N -0.543 119.856 120.400 -0.001 0.000 2.423 30 D HA 0.230 4.870 4.640 -0.001 0.000 0.235 30 D C -0.403 175.899 176.300 0.004 0.000 1.011 30 D CA -0.326 53.678 54.000 0.007 0.000 0.963 30 D CB 1.915 42.725 40.800 0.018 0.000 1.349 30 D HN -0.233 nan 8.370 nan 0.000 0.508 31 T N 0.666 115.226 114.554 0.010 0.000 2.832 31 T HA 0.371 4.720 4.350 -0.001 0.000 0.296 31 T C -0.070 174.637 174.700 0.011 0.000 0.968 31 T CA -0.334 61.770 62.100 0.006 0.000 1.107 31 T CB 0.705 69.579 68.868 0.009 0.000 0.916 31 T HN 0.036 nan 8.240 nan 0.000 0.517 32 V N 5.603 125.518 119.914 0.002 0.000 2.483 32 V HA 0.506 4.625 4.120 -0.001 0.000 0.297 32 V C -0.340 175.751 176.094 -0.005 0.000 1.027 32 V CA -0.853 61.448 62.300 0.002 0.000 0.855 32 V CB 1.359 33.179 31.823 -0.004 0.000 0.995 32 V HN 0.712 nan 8.190 nan 0.000 0.424 33 L N 3.622 124.842 121.223 -0.006 0.000 2.333 33 L HA 0.612 4.952 4.340 -0.001 0.000 0.269 33 L C 0.625 177.483 176.870 -0.020 0.000 1.010 33 L CA -0.782 54.048 54.840 -0.016 0.000 0.818 33 L CB 2.075 44.120 42.059 -0.024 0.000 1.306 33 L HN 0.807 nan 8.230 nan 0.000 0.430 34 E N 1.147 121.333 120.200 -0.023 0.000 2.425 34 E HA 0.037 4.386 4.350 -0.001 0.000 0.258 34 E C -0.727 175.853 176.600 -0.034 0.000 1.151 34 E CA -0.733 55.652 56.400 -0.025 0.000 0.958 34 E CB 0.530 30.217 29.700 -0.022 0.000 0.968 34 E HN 0.334 nan 8.360 nan 0.000 0.451 35 E N 1.437 121.616 120.200 -0.035 0.000 2.765 35 E HA -0.061 4.288 4.350 -0.001 0.000 0.256 35 E C 0.153 176.722 176.600 -0.050 0.000 0.935 35 E CA 0.964 57.337 56.400 -0.045 0.000 0.954 35 E CB 0.015 29.691 29.700 -0.041 0.000 0.908 35 E HN 0.537 nan 8.360 nan 0.000 0.500 36 M N -0.556 119.004 119.600 -0.068 0.000 2.833 36 M HA 0.348 4.828 4.480 -0.001 0.000 0.270 36 M C -0.871 175.364 176.300 -0.108 0.000 1.209 36 M CA -0.886 54.367 55.300 -0.079 0.000 0.826 36 M CB 1.940 34.489 32.600 -0.085 0.000 1.657 36 M HN 0.104 nan 8.290 nan 0.000 0.492 37 S N 1.062 116.699 115.700 -0.105 0.000 2.480 37 S HA 0.826 5.295 4.470 -0.001 0.000 0.286 37 S C -1.091 173.389 174.600 -0.200 0.000 1.180 37 S CA -0.622 57.509 58.200 -0.115 0.000 1.075 37 S CB 0.446 63.613 63.200 -0.055 0.000 0.996 37 S HN 0.595 nan 8.310 nan 0.000 0.487 38 L N 5.481 126.508 121.223 -0.327 0.000 2.409 38 L HA 0.613 4.953 4.340 -0.001 0.000 0.262 38 L C -2.082 174.655 176.870 -0.223 0.000 0.992 38 L CA -2.031 52.533 54.840 -0.459 0.000 0.817 38 L CB 2.535 43.955 42.059 -1.064 0.000 1.350 38 L HN 0.551 nan 8.230 nan 0.000 0.411 39 P HA 0.484 nan 4.420 nan 0.000 0.279 39 P C -0.124 177.293 177.300 0.195 0.000 1.252 39 P CA 0.156 63.296 63.100 0.067 0.000 0.811 39 P CB 1.628 33.348 31.700 0.033 0.000 1.035 40 G N 0.872 109.804 108.800 0.219 0.000 2.685 40 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.387 40 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.387 40 G C -0.584 174.489 174.900 0.290 0.000 1.324 40 G CA -0.604 44.635 45.100 0.232 0.000 0.878 40 G HN 0.942 nan 8.290 nan 0.000 0.527 41 R N -0.153 120.438 120.500 0.152 0.000 2.500 41 R HA 0.681 5.021 4.340 -0.001 0.000 0.275 41 R C 0.069 176.362 176.300 -0.012 0.000 1.051 41 R CA -0.083 56.018 56.100 0.001 0.000 1.088 41 R CB 1.241 31.489 30.300 -0.085 0.000 1.063 41 R HN 1.267 nan 8.270 nan 0.000 0.511 42 W N 0.383 121.529 121.300 -0.257 0.000 3.031 42 W HA 0.573 5.234 4.660 0.001 0.000 0.337 42 W C -1.609 174.762 176.519 -0.247 0.000 1.187 42 W CA -1.252 55.827 57.345 -0.444 0.000 1.166 42 W CB 0.985 29.846 29.460 -0.998 0.000 1.437 42 W HN 0.425 nan 8.180 nan 0.000 0.551 43 K N 2.558 123.034 120.400 0.127 0.000 2.324 43 K HA 0.437 4.757 4.320 -0.001 0.000 0.253 43 K C -2.443 174.320 176.600 0.273 0.000 0.932 43 K CA -1.735 54.601 56.287 0.081 0.000 0.799 43 K CB 2.559 35.068 32.500 0.015 0.000 1.154 43 K HN 0.036 nan 8.250 nan 0.000 0.425 44 P HA 0.097 nan 4.420 nan 0.000 0.275 44 P C -1.176 176.200 177.300 0.126 0.000 1.228 44 P CA -0.229 63.025 63.100 0.257 0.000 0.786 44 P CB 0.997 32.841 31.700 0.240 0.000 0.927 45 K N 1.900 122.359 120.400 0.098 0.000 2.556 45 K HA 0.532 4.852 4.320 -0.001 0.000 0.274 45 K C -1.265 175.386 176.600 0.085 0.000 0.966 45 K CA -0.777 55.557 56.287 0.079 0.000 0.865 45 K CB 1.654 34.199 32.500 0.074 0.000 1.444 45 K HN 0.321 nan 8.250 nan 0.000 0.433 46 M N 4.760 124.425 119.600 0.107 0.000 2.190 46 M HA 0.414 4.893 4.480 -0.001 0.000 0.312 46 M C -0.572 175.897 176.300 0.281 0.000 0.990 46 M CA -0.703 54.703 55.300 0.177 0.000 0.927 46 M CB 1.027 33.699 32.600 0.122 0.000 1.571 46 M HN 0.576 nan 8.290 nan 0.000 0.427 47 I N 0.059 120.779 120.570 0.251 0.000 2.509 47 I HA 0.957 5.126 4.170 -0.001 0.000 0.293 47 I C 0.050 176.077 176.117 -0.150 0.000 1.020 47 I CA -0.753 60.614 61.300 0.111 0.000 1.088 47 I CB 2.112 40.127 38.000 0.024 0.000 1.267 47 I HN 0.629 nan 8.210 nan 0.000 0.430 48 G N 2.720 111.153 108.800 -0.611 0.000 2.432 48 G HA2 0.815 4.774 3.960 -0.001 0.000 0.331 48 G HA3 0.815 4.774 3.960 -0.001 0.000 0.331 48 G C -0.606 173.952 174.900 -0.570 0.000 1.170 48 G CA -0.581 43.772 45.100 -1.246 0.000 0.943 48 G HN 1.108 nan 8.290 nan 0.000 0.483 49 G N -0.698 107.835 108.800 -0.444 0.000 2.650 49 G HA2 0.452 4.412 3.960 -0.001 0.000 0.310 49 G HA3 0.452 4.412 3.960 -0.001 0.000 0.310 49 G C -0.900 173.894 174.900 -0.176 0.000 1.270 49 G CA -0.962 43.997 45.100 -0.236 0.000 0.810 49 G HN 0.691 nan 8.290 nan 0.000 0.493 50 I N 1.730 122.235 120.570 -0.109 0.000 2.587 50 I HA 0.313 4.483 4.170 -0.001 0.000 0.284 50 I C 1.483 177.564 176.117 -0.061 0.000 1.134 50 I CA 2.024 63.281 61.300 -0.072 0.000 1.410 50 I CB 0.693 38.662 38.000 -0.051 0.000 1.392 50 I HN 1.202 nan 8.210 nan 0.000 0.545 51 G N 3.684 112.459 108.800 -0.043 0.000 2.218 51 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.216 51 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.216 51 G C 0.458 175.355 174.900 -0.005 0.000 0.994 51 G CA -0.242 44.845 45.100 -0.021 0.000 0.637 51 G HN 1.454 nan 8.290 nan 0.000 0.505 52 G N -1.169 107.608 108.800 -0.039 0.000 2.342 52 G HA2 0.395 4.355 3.960 -0.001 0.000 0.220 52 G HA3 0.395 4.355 3.960 -0.001 0.000 0.220 52 G C -0.586 174.262 174.900 -0.087 0.000 1.243 52 G CA -0.149 44.967 45.100 0.027 0.000 1.083 52 G HN 1.080 nan 8.290 nan 0.000 0.500 53 F N 0.796 120.745 119.950 -0.001 0.000 2.470 53 F HA 0.815 5.342 4.527 -0.001 0.000 0.329 53 F C 1.027 176.827 175.800 -0.001 0.000 1.072 53 F CA -0.357 57.643 58.000 0.000 0.000 0.989 53 F CB 1.772 40.773 39.000 0.002 0.000 1.193 53 F HN 0.638 nan 8.300 nan 0.000 0.481 54 I N -0.610 120.064 120.570 0.174 0.000 2.730 54 I HA 0.531 4.701 4.170 -0.001 0.000 0.298 54 I C -1.077 175.102 176.117 0.104 0.000 1.089 54 I CA -1.094 60.266 61.300 0.100 0.000 1.041 54 I CB 2.168 40.192 38.000 0.040 0.000 1.235 54 I HN 0.464 nan 8.210 nan 0.000 0.423 55 K N 4.967 125.408 120.400 0.068 0.000 2.234 55 K HA 0.664 4.983 4.320 -0.001 0.000 0.282 55 K C -0.868 175.745 176.600 0.021 0.000 1.039 55 K CA -0.508 55.810 56.287 0.053 0.000 0.928 55 K CB 1.468 33.991 32.500 0.039 0.000 1.039 55 K HN 0.714 nan 8.250 nan 0.000 0.470 56 V N 0.817 120.743 119.914 0.020 0.000 3.130 56 V HA 0.621 4.740 4.120 -0.001 0.000 0.310 56 V C -1.070 174.998 176.094 -0.043 0.000 1.158 56 V CA -1.276 61.015 62.300 -0.015 0.000 1.029 56 V CB 1.808 33.638 31.823 0.011 0.000 1.057 56 V HN 0.785 nan 8.190 nan 0.000 0.436 57 R N 1.629 122.054 120.500 -0.125 0.000 2.294 57 R HA 0.481 4.821 4.340 -0.001 0.000 0.319 57 R C -0.679 175.569 176.300 -0.087 0.000 0.984 57 R CA -0.458 55.498 56.100 -0.239 0.000 0.861 57 R CB 1.857 31.686 30.300 -0.785 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.529 123.322 119.800 -0.012 0.000 2.322 58 Q HA 0.189 4.528 4.340 -0.001 0.000 0.256 58 Q C -1.428 174.556 176.000 -0.026 0.000 0.960 58 Q CA -0.360 55.464 55.803 0.034 0.000 0.934 58 Q CB 0.672 29.447 28.738 0.062 0.000 1.200 58 Q HN 0.518 nan 8.270 nan 0.000 0.435 59 Y N 2.583 122.948 120.300 0.109 0.000 2.352 59 Y HA 0.322 4.872 4.550 -0.001 0.000 0.339 59 Y C -0.170 175.775 175.900 0.074 0.000 0.992 59 Y CA -0.718 57.449 58.100 0.112 0.000 1.100 59 Y CB 1.522 40.031 38.460 0.081 0.000 1.192 59 Y HN 0.601 nan 8.280 nan 0.000 0.458 60 D N 2.090 122.615 120.400 0.208 0.000 2.326 60 D HA 0.184 4.824 4.640 -0.001 0.000 0.248 60 D C -0.399 175.972 176.300 0.118 0.000 1.001 60 D CA -0.338 53.740 54.000 0.130 0.000 0.961 60 D CB 1.109 41.961 40.800 0.086 0.000 1.183 60 D HN 0.431 nan 8.370 nan 0.000 0.502 61 Q N -0.004 119.844 119.800 0.081 0.000 2.452 61 Q HA -0.160 4.179 4.340 -0.001 0.000 0.318 61 Q C -0.622 175.414 176.000 0.060 0.000 1.386 61 Q CA 0.664 56.504 55.803 0.063 0.000 0.872 61 Q CB -1.357 27.415 28.738 0.056 0.000 1.151 61 Q HN 0.402 nan 8.270 nan 0.000 0.417 62 I N 1.007 121.611 120.570 0.057 0.000 2.359 62 I HA 0.248 4.418 4.170 -0.001 0.000 0.294 62 I C 0.724 176.854 176.117 0.022 0.000 0.987 62 I CA -1.181 60.140 61.300 0.035 0.000 1.225 62 I CB 1.193 39.207 38.000 0.025 0.000 1.366 62 I HN 0.222 nan 8.210 nan 0.000 0.466 63 L N 8.616 129.847 121.223 0.013 0.000 2.367 63 L HA 0.450 4.789 4.340 -0.001 0.000 0.275 63 L C -0.540 176.334 176.870 0.006 0.000 1.129 63 L CA 0.578 55.425 54.840 0.013 0.000 0.839 63 L CB 0.172 42.238 42.059 0.011 0.000 1.133 63 L HN 0.375 nan 8.230 nan 0.000 0.453 64 I N 4.655 125.232 120.570 0.012 0.000 2.534 64 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 64 I C -0.594 175.536 176.117 0.021 0.000 1.077 64 I CA -0.622 60.684 61.300 0.010 0.000 1.051 64 I CB 1.986 39.991 38.000 0.007 0.000 1.234 64 I HN 0.568 nan 8.210 nan 0.000 0.425 65 E N 6.541 126.752 120.200 0.019 0.000 2.174 65 E HA 0.610 4.960 4.350 -0.001 0.000 0.282 65 E C -0.980 175.639 176.600 0.032 0.000 0.992 65 E CA -0.435 55.983 56.400 0.031 0.000 0.803 65 E CB 2.760 32.474 29.700 0.023 0.000 1.090 65 E HN 0.425 nan 8.360 nan 0.000 0.396 66 I N 1.991 122.591 120.570 0.050 0.000 2.649 66 I HA 0.143 4.312 4.170 -0.001 0.000 0.289 66 I C -0.722 175.434 176.117 0.065 0.000 1.222 66 I CA -0.526 60.796 61.300 0.037 0.000 1.046 66 I CB 1.226 39.232 38.000 0.010 0.000 1.272 66 I HN 0.752 nan 8.210 nan 0.000 0.425 67 C N 5.670 125.006 119.300 0.060 0.000 4.365 67 C HA -0.127 4.332 4.460 -0.001 0.000 0.299 67 C C 1.573 176.690 174.990 0.210 0.000 1.409 67 C CA 0.878 59.950 59.018 0.090 0.000 2.007 67 C CB -2.758 24.999 27.740 0.028 0.000 1.264 67 C HN 1.603 nan 8.230 nan 0.000 0.777 68 G N -1.533 107.354 108.800 0.146 0.000 2.267 68 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 68 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 68 G C -0.199 174.742 174.900 0.069 0.000 0.998 68 G CA 0.838 45.997 45.100 0.099 0.000 0.620 68 G HN 0.841 nan 8.290 nan 0.000 0.529 69 H N 0.024 119.095 119.070 0.003 0.000 2.488 69 H HA 0.685 5.240 4.556 -0.001 0.000 0.347 69 H C 0.299 175.628 175.328 0.002 0.000 1.174 69 H CA -0.127 55.923 56.048 0.003 0.000 1.307 69 H CB 1.132 30.896 29.762 0.004 0.000 1.517 69 H HN 0.188 nan 8.280 nan 0.000 0.554 70 K N 1.400 121.869 120.400 0.116 0.000 2.464 70 K HA 0.653 4.973 4.320 -0.001 0.000 0.252 70 K C -1.246 175.395 176.600 0.070 0.000 1.000 70 K CA -0.552 55.774 56.287 0.065 0.000 0.951 70 K CB 0.571 33.089 32.500 0.030 0.000 1.183 70 K HN 0.731 nan 8.250 nan 0.000 0.445 71 A N 4.405 127.262 122.820 0.061 0.000 2.311 71 A HA 0.689 5.008 4.320 -0.001 0.000 0.334 71 A C -0.804 176.800 177.584 0.032 0.000 1.139 71 A CA -0.825 51.240 52.037 0.047 0.000 0.830 71 A CB 0.751 19.774 19.000 0.037 0.000 1.234 71 A HN 0.580 nan 8.150 nan 0.000 0.483 72 I N 0.769 121.357 120.570 0.030 0.000 2.474 72 I HA 0.747 4.917 4.170 -0.001 0.000 0.294 72 I C 0.581 176.715 176.117 0.029 0.000 1.005 72 I CA 0.032 61.349 61.300 0.029 0.000 1.113 72 I CB 0.899 38.916 38.000 0.029 0.000 1.289 72 I HN 0.929 nan 8.210 nan 0.000 0.436 73 G N 3.635 112.454 108.800 0.032 0.000 2.441 73 G HA2 0.385 4.345 3.960 -0.001 0.000 0.294 73 G HA3 0.385 4.345 3.960 -0.001 0.000 0.294 73 G C -1.377 173.552 174.900 0.049 0.000 1.393 73 G CA -0.472 44.649 45.100 0.035 0.000 0.796 73 G HN 0.383 nan 8.290 nan 0.000 0.494 74 T N 0.213 114.798 114.554 0.052 0.000 2.869 74 T HA 0.534 4.883 4.350 -0.001 0.000 0.295 74 T C -0.146 174.597 174.700 0.072 0.000 0.987 74 T CA -0.049 62.095 62.100 0.073 0.000 1.109 74 T CB 1.329 70.236 68.868 0.065 0.000 0.932 74 T HN 0.553 nan 8.240 nan 0.000 0.518 75 V N 4.888 124.866 119.914 0.106 0.000 2.531 75 V HA 0.431 4.551 4.120 -0.001 0.000 0.301 75 V C -0.335 175.841 176.094 0.138 0.000 1.034 75 V CA -0.897 61.457 62.300 0.091 0.000 0.865 75 V CB 1.659 33.516 31.823 0.056 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 5.120 126.396 121.223 0.088 0.000 2.272 76 L HA 0.615 4.955 4.340 -0.001 0.000 0.289 76 L C -0.559 176.348 176.870 0.062 0.000 1.032 76 L CA -0.705 54.185 54.840 0.084 0.000 0.810 76 L CB 1.680 43.769 42.059 0.050 0.000 1.205 76 L HN 0.350 nan 8.230 nan 0.000 0.422 77 V N 2.682 122.642 119.914 0.076 0.000 2.398 77 V HA 0.906 5.026 4.120 -0.001 0.000 0.286 77 V C 0.502 176.584 176.094 -0.019 0.000 1.026 77 V CA -0.184 62.130 62.300 0.024 0.000 0.868 77 V CB 1.197 33.044 31.823 0.040 0.000 0.982 77 V HN 0.996 nan 8.190 nan 0.000 0.443 78 G N 5.101 113.887 108.800 -0.024 0.000 2.428 78 G HA2 0.444 4.403 3.960 -0.001 0.000 0.304 78 G HA3 0.444 4.403 3.960 -0.001 0.000 0.304 78 G C -3.070 171.817 174.900 -0.022 0.000 1.303 78 G CA -0.550 44.533 45.100 -0.029 0.000 0.825 78 G HN 0.390 nan 8.290 nan 0.000 0.484 79 P HA 0.156 nan 4.420 nan 0.000 0.238 79 P C 0.265 177.559 177.300 -0.010 0.000 1.714 79 P CA 0.374 63.467 63.100 -0.012 0.000 0.908 79 P CB -0.272 31.424 31.700 -0.007 0.000 1.893 80 T N 1.964 116.511 114.554 -0.013 0.000 2.897 80 T HA 0.256 4.606 4.350 -0.001 0.000 0.294 80 T C -0.868 173.824 174.700 -0.014 0.000 1.004 80 T CA -1.809 60.282 62.100 -0.014 0.000 1.106 80 T CB 0.643 69.502 68.868 -0.016 0.000 0.949 80 T HN 0.092 nan 8.240 nan 0.000 0.520 81 P HA 0.114 nan 4.420 nan 0.000 0.226 81 P C 0.169 177.462 177.300 -0.013 0.000 1.153 81 P CA 0.393 63.485 63.100 -0.013 0.000 0.777 81 P CB 0.263 31.956 31.700 -0.013 0.000 0.794 82 V N 0.007 119.912 119.914 -0.015 0.000 3.012 82 V HA 0.360 4.480 4.120 -0.001 0.000 0.307 82 V C -1.452 174.633 176.094 -0.015 0.000 1.166 82 V CA -1.088 61.203 62.300 -0.014 0.000 0.974 82 V CB 2.265 34.080 31.823 -0.013 0.000 1.040 82 V HN -0.176 nan 8.190 nan 0.000 0.428 83 N N 4.921 123.613 118.700 -0.014 0.000 2.470 83 N HA 0.477 5.217 4.740 -0.001 0.000 0.268 83 N C -0.736 174.766 175.510 -0.014 0.000 1.136 83 N CA 0.288 53.330 53.050 -0.014 0.000 0.961 83 N CB 1.007 39.486 38.487 -0.014 0.000 1.067 83 N HN 0.599 nan 8.380 nan 0.000 0.468 84 I N 2.885 123.447 120.570 -0.014 0.000 2.465 84 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 84 I C -0.308 175.802 176.117 -0.013 0.000 1.014 84 I CA -0.765 60.526 61.300 -0.015 0.000 1.093 84 I CB 1.842 39.831 38.000 -0.018 0.000 1.267 84 I HN 0.159 nan 8.210 nan 0.000 0.431 85 I N 5.397 125.959 120.570 -0.014 0.000 2.306 85 I HA 0.333 4.503 4.170 -0.001 0.000 0.288 85 I C 0.850 176.958 176.117 -0.015 0.000 1.036 85 I CA -0.031 61.261 61.300 -0.013 0.000 1.221 85 I CB 0.537 38.528 38.000 -0.015 0.000 1.385 85 I HN 0.602 nan 8.210 nan 0.000 0.472 86 G N 5.618 114.412 108.800 -0.011 0.000 2.588 86 G HA2 0.314 4.273 3.960 -0.001 0.000 0.281 86 G HA3 0.314 4.273 3.960 -0.001 0.000 0.281 86 G C 0.934 175.827 174.900 -0.012 0.000 1.236 86 G CA -0.497 44.596 45.100 -0.012 0.000 0.969 86 G HN 0.590 nan 8.290 nan 0.000 0.504 87 R N 0.137 120.630 120.500 -0.012 0.000 2.127 87 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 87 R C 2.368 178.663 176.300 -0.007 0.000 1.134 87 R CA 1.403 57.496 56.100 -0.012 0.000 0.975 87 R CB -0.215 30.079 30.300 -0.011 0.000 0.865 87 R HN 0.751 nan 8.270 nan 0.000 0.447 88 N N 1.040 119.739 118.700 -0.001 0.000 2.348 88 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 88 N C 1.546 177.058 175.510 0.003 0.000 1.019 88 N CA 1.277 54.330 53.050 0.005 0.000 0.880 88 N CB 0.010 38.504 38.487 0.013 0.000 0.965 88 N HN 0.222 nan 8.380 nan 0.000 0.437 89 L N 0.301 121.523 121.223 -0.002 0.000 2.388 89 L HA 0.299 4.638 4.340 -0.001 0.000 0.209 89 L C 2.393 179.250 176.870 -0.022 0.000 1.061 89 L CA 0.259 55.095 54.840 -0.006 0.000 0.834 89 L CB -0.189 41.868 42.059 -0.005 0.000 1.029 89 L HN -0.020 nan 8.230 nan 0.000 0.473 90 L N -0.366 120.841 121.223 -0.026 0.000 2.079 90 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 90 L C 2.509 179.353 176.870 -0.044 0.000 1.081 90 L CA 1.958 56.773 54.840 -0.041 0.000 0.752 90 L CB -1.295 40.743 42.059 -0.034 0.000 0.896 90 L HN 0.489 nan 8.230 nan 0.000 0.433 91 T N -3.663 110.875 114.554 -0.026 0.000 2.746 91 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 91 T C 1.846 176.533 174.700 -0.020 0.000 1.039 91 T CA 0.753 62.842 62.100 -0.019 0.000 1.142 91 T CB -0.249 68.615 68.868 -0.007 0.000 0.866 91 T HN 0.227 nan 8.240 nan 0.000 0.444 92 Q N 1.539 121.329 119.800 -0.016 0.000 2.170 92 Q HA 0.033 4.372 4.340 -0.001 0.000 0.203 92 Q C 2.416 178.406 176.000 -0.016 0.000 0.976 92 Q CA 1.295 57.096 55.803 -0.002 0.000 0.858 92 Q CB -0.581 28.163 28.738 0.009 0.000 0.907 92 Q HN 0.915 nan 8.270 nan 0.000 0.433 93 I N -4.186 116.329 120.570 -0.093 0.000 3.812 93 I HA 0.358 4.528 4.170 -0.001 0.000 0.320 93 I C 0.822 176.785 176.117 -0.257 0.000 1.276 93 I CA 0.556 61.689 61.300 -0.278 0.000 1.164 93 I CB -0.187 37.548 38.000 -0.441 0.000 1.009 93 I HN 0.127 nan 8.210 nan 0.000 0.431 94 G N 2.268 111.008 108.800 -0.100 0.000 2.176 94 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.252 94 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.252 94 G C 0.077 174.942 174.900 -0.059 0.000 1.024 94 G CA 0.455 45.523 45.100 -0.053 0.000 0.755 94 G HN 0.565 nan 8.290 nan 0.000 0.507 95 M N 1.721 121.277 119.600 -0.074 0.000 2.211 95 M HA 0.555 5.034 4.480 -0.001 0.000 0.356 95 M C 0.847 177.131 176.300 -0.027 0.000 1.216 95 M CA 0.769 56.036 55.300 -0.055 0.000 1.134 95 M CB 0.738 33.299 32.600 -0.065 0.000 1.564 95 M HN 0.581 nan 8.290 nan 0.000 0.463 96 T N 2.219 116.765 114.554 -0.013 0.000 2.883 96 T HA 0.587 4.936 4.350 -0.001 0.000 0.296 96 T C -1.128 173.580 174.700 0.013 0.000 1.117 96 T CA -1.118 60.984 62.100 0.003 0.000 1.006 96 T CB 1.217 70.092 68.868 0.013 0.000 1.191 96 T HN 0.467 nan 8.240 nan 0.000 0.508 97 L N 2.476 123.718 121.223 0.030 0.000 2.289 97 L HA 0.576 4.916 4.340 -0.001 0.000 0.285 97 L C -0.184 176.760 176.870 0.124 0.000 1.049 97 L CA -0.372 54.497 54.840 0.047 0.000 0.804 97 L CB 0.757 42.829 42.059 0.022 0.000 1.195 97 L HN 0.740 nan 8.230 nan 0.000 0.428 98 N N 4.173 122.961 118.700 0.147 0.000 2.235 98 N HA 0.663 5.403 4.740 -0.001 0.000 0.293 98 N C -1.191 174.500 175.510 0.302 0.000 1.083 98 N CA -0.238 52.926 53.050 0.190 0.000 0.801 98 N CB 2.879 41.405 38.487 0.066 0.000 1.559 98 N HN 0.399 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574