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 2ien_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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.813 120.622 119.800 0.015 0.000 2.325 2 Q HA 0.641 4.981 4.340 -0.001 0.000 0.262 2 Q C -1.049 174.959 176.000 0.013 0.000 0.968 2 Q CA -0.616 55.193 55.803 0.010 0.000 0.877 2 Q CB 0.826 29.572 28.738 0.014 0.000 1.253 2 Q HN 0.360 nan 8.270 nan 0.000 0.448 3 I N 4.189 124.760 120.570 0.002 0.000 2.355 3 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 3 I C 0.513 176.620 176.117 -0.016 0.000 0.999 3 I CA -0.716 60.587 61.300 0.004 0.000 1.163 3 I CB 1.695 39.694 38.000 -0.002 0.000 1.316 3 I HN 0.690 nan 8.210 nan 0.000 0.454 4 T N 3.544 118.094 114.554 -0.005 0.000 2.816 4 T HA 0.462 4.811 4.350 -0.001 0.000 0.282 4 T C 0.454 175.096 174.700 -0.097 0.000 0.993 4 T CA -0.531 61.521 62.100 -0.081 0.000 0.994 4 T CB 1.301 70.136 68.868 -0.056 0.000 1.025 4 T HN 0.494 nan 8.240 nan 0.000 0.529 5 L N -0.286 120.789 121.223 -0.246 0.000 3.014 5 L HA 0.328 4.668 4.340 -0.001 0.000 0.263 5 L C 1.194 177.984 176.870 -0.133 0.000 1.207 5 L CA -0.570 54.165 54.840 -0.174 0.000 1.017 5 L CB -0.158 41.783 42.059 -0.196 0.000 1.360 5 L HN 0.780 nan 8.230 nan 0.000 0.560 6 W N 0.855 122.150 121.300 -0.009 0.000 2.350 6 W HA -0.085 4.574 4.660 -0.001 0.000 0.289 6 W C 1.303 177.816 176.519 -0.009 0.000 1.215 6 W CA 0.472 57.812 57.345 -0.009 0.000 1.236 6 W CB 0.234 29.690 29.460 -0.006 0.000 1.130 6 W HN -0.041 nan 8.180 nan 0.000 0.541 7 K N 0.028 120.551 120.400 0.205 0.000 2.352 7 K HA 0.384 4.703 4.320 -0.001 0.000 0.240 7 K C -0.298 176.338 176.600 0.061 0.000 1.017 7 K CA -1.180 55.177 56.287 0.116 0.000 0.851 7 K CB 1.409 33.969 32.500 0.100 0.000 1.261 7 K HN -0.263 nan 8.250 nan 0.000 0.451 8 R N 2.053 122.577 120.500 0.040 0.000 2.522 8 R HA 0.038 4.378 4.340 -0.001 0.000 0.284 8 R C -1.907 174.403 176.300 0.016 0.000 1.032 8 R CA -0.945 55.166 56.100 0.019 0.000 1.049 8 R CB -0.034 30.274 30.300 0.013 0.000 0.956 8 R HN 0.231 nan 8.270 nan 0.000 0.422 9 P HA 0.074 nan 4.420 nan 0.000 0.238 9 P C -0.800 176.501 177.300 0.002 0.000 1.794 9 P CA 0.126 63.228 63.100 0.003 0.000 1.088 9 P CB 0.207 31.901 31.700 -0.009 0.000 1.923 10 L N 3.344 124.572 121.223 0.008 0.000 2.312 10 L HA 0.513 4.852 4.340 -0.001 0.000 0.281 10 L C 0.887 177.762 176.870 0.009 0.000 1.070 10 L CA -0.789 54.055 54.840 0.007 0.000 0.805 10 L CB 1.547 43.611 42.059 0.009 0.000 1.174 10 L HN 0.137 nan 8.230 nan 0.000 0.434 11 V N -0.880 119.038 119.914 0.007 0.000 3.160 11 V HA 0.603 4.723 4.120 -0.001 0.000 0.310 11 V C -0.150 175.950 176.094 0.010 0.000 1.181 11 V CA -0.696 61.611 62.300 0.011 0.000 1.047 11 V CB 1.884 33.714 31.823 0.012 0.000 1.068 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.955 118.518 114.554 0.014 0.000 2.817 12 T HA 0.674 5.024 4.350 -0.001 0.000 0.293 12 T C 0.005 174.713 174.700 0.014 0.000 0.964 12 T CA 0.094 62.201 62.100 0.012 0.000 1.085 12 T CB 0.529 69.404 68.868 0.012 0.000 0.921 12 T HN 0.947 nan 8.240 nan 0.000 0.502 13 I N -0.269 120.306 120.570 0.008 0.000 2.846 13 I HA 0.761 4.930 4.170 -0.001 0.000 0.307 13 I C -0.658 175.460 176.117 0.002 0.000 1.053 13 I CA -1.251 60.054 61.300 0.008 0.000 1.050 13 I CB 2.182 40.184 38.000 0.004 0.000 1.239 13 I HN 0.356 nan 8.210 nan 0.000 0.439 14 K N 5.212 125.613 120.400 0.002 0.000 2.413 14 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 14 K C -1.803 174.791 176.600 -0.010 0.000 0.946 14 K CA -0.685 55.600 56.287 -0.005 0.000 0.823 14 K CB 2.028 34.527 32.500 -0.003 0.000 1.109 14 K HN 0.817 nan 8.250 nan 0.000 0.427 15 I N 2.547 123.105 120.570 -0.020 0.000 2.644 15 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 15 I C 0.348 176.438 176.117 -0.044 0.000 1.180 15 I CA 0.017 61.298 61.300 -0.032 0.000 1.040 15 I CB 1.785 39.762 38.000 -0.038 0.000 1.255 15 I HN 0.874 nan 8.210 nan 0.000 0.422 16 G N 4.652 113.421 108.800 -0.052 0.000 2.283 16 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.280 16 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.280 16 G C 1.052 175.927 174.900 -0.041 0.000 1.029 16 G CA 0.614 45.679 45.100 -0.059 0.000 0.840 16 G HN 2.102 nan 8.290 nan 0.000 0.505 17 G N -2.167 106.615 108.800 -0.029 0.000 2.179 17 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 17 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 17 G C 0.202 175.090 174.900 -0.020 0.000 0.977 17 G CA 1.060 46.147 45.100 -0.021 0.000 0.641 17 G HN 1.191 nan 8.290 nan 0.000 0.533 18 Q N -0.377 119.408 119.800 -0.024 0.000 2.312 18 Q HA 0.690 5.029 4.340 -0.001 0.000 0.263 18 Q C 0.037 176.027 176.000 -0.017 0.000 0.995 18 Q CA -0.759 55.031 55.803 -0.022 0.000 0.853 18 Q CB 1.977 30.698 28.738 -0.029 0.000 1.300 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.610 123.825 121.223 -0.013 0.000 2.305 19 L HA 0.444 4.783 4.340 -0.001 0.000 0.281 19 L C -0.086 176.778 176.870 -0.010 0.000 1.085 19 L CA -0.039 54.796 54.840 -0.009 0.000 0.813 19 L CB 0.554 42.609 42.059 -0.006 0.000 1.157 19 L HN 0.438 nan 8.230 nan 0.000 0.436 20 K N 2.042 122.437 120.400 -0.009 0.000 2.480 20 K HA 0.473 4.792 4.320 -0.001 0.000 0.258 20 K C -1.216 175.381 176.600 -0.005 0.000 0.990 20 K CA -1.073 55.209 56.287 -0.009 0.000 0.857 20 K CB 2.293 34.785 32.500 -0.014 0.000 1.384 20 K HN 0.280 nan 8.250 nan 0.000 0.446 21 E N 0.884 121.081 120.200 -0.004 0.000 2.216 21 E HA 0.588 4.937 4.350 -0.001 0.000 0.279 21 E C -1.101 175.497 176.600 -0.003 0.000 0.997 21 E CA -0.384 56.015 56.400 -0.002 0.000 0.817 21 E CB 1.837 31.537 29.700 -0.000 0.000 1.096 21 E HN 0.670 nan 8.360 nan 0.000 0.393 22 A N 2.461 125.280 122.820 -0.002 0.000 2.556 22 A HA 0.584 4.904 4.320 -0.001 0.000 0.294 22 A C -1.532 176.050 177.584 -0.004 0.000 1.091 22 A CA -0.717 51.318 52.037 -0.004 0.000 0.704 22 A CB 1.172 20.169 19.000 -0.005 0.000 1.300 22 A HN 0.424 nan 8.150 nan 0.000 0.406 23 L N 1.429 122.649 121.223 -0.006 0.000 2.275 23 L HA 0.522 4.861 4.340 -0.001 0.000 0.288 23 L C -0.661 176.203 176.870 -0.010 0.000 1.046 23 L CA -0.242 54.593 54.840 -0.007 0.000 0.805 23 L CB 0.622 42.675 42.059 -0.009 0.000 1.193 23 L HN 0.578 nan 8.230 nan 0.000 0.426 24 L N 5.171 126.387 121.223 -0.012 0.000 2.385 24 L HA 0.237 4.577 4.340 -0.001 0.000 0.281 24 L C -0.411 176.448 176.870 -0.018 0.000 1.106 24 L CA 0.074 54.904 54.840 -0.017 0.000 0.856 24 L CB 0.125 42.172 42.059 -0.021 0.000 1.186 24 L HN 0.599 nan 8.230 nan 0.000 0.453 25 D N 1.984 122.373 120.400 -0.018 0.000 2.420 25 D HA 0.096 4.736 4.640 -0.001 0.000 0.255 25 D C 1.191 177.480 176.300 -0.018 0.000 1.185 25 D CA -0.387 53.601 54.000 -0.019 0.000 0.904 25 D CB 1.411 42.200 40.800 -0.018 0.000 1.102 25 D HN 0.562 nan 8.370 nan 0.000 0.534 26 T N -0.297 114.245 114.554 -0.019 0.000 3.007 26 T HA -0.005 4.345 4.350 -0.001 0.000 0.270 26 T C 1.688 176.379 174.700 -0.015 0.000 1.107 26 T CA 0.799 62.890 62.100 -0.015 0.000 1.118 26 T CB 0.038 68.899 68.868 -0.012 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.583 109.371 108.800 -0.021 0.000 2.985 27 G HA2 0.496 4.456 3.960 -0.001 0.000 0.209 27 G HA3 0.496 4.456 3.960 -0.001 0.000 0.209 27 G C 0.436 175.322 174.900 -0.023 0.000 1.165 27 G CA 0.023 45.109 45.100 -0.023 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.456 123.264 122.820 -0.020 0.000 2.260 28 A HA 0.528 4.848 4.320 -0.001 0.000 0.314 28 A C 0.700 178.278 177.584 -0.011 0.000 1.257 28 A CA -0.482 51.544 52.037 -0.019 0.000 0.871 28 A CB 0.848 19.838 19.000 -0.017 0.000 1.166 28 A HN 0.042 nan 8.150 nan 0.000 0.522 29 D N 0.913 121.308 120.400 -0.009 0.000 2.117 29 D HA -0.048 4.591 4.640 -0.001 0.000 0.197 29 D C -0.046 176.257 176.300 0.005 0.000 0.987 29 D CA 1.628 55.628 54.000 -0.000 0.000 0.829 29 D CB 0.276 41.078 40.800 0.004 0.000 0.961 29 D HN 0.598 nan 8.370 nan 0.000 0.460 30 D N -0.778 119.626 120.400 0.006 0.000 2.490 30 D HA 0.212 4.851 4.640 -0.001 0.000 0.232 30 D C -0.544 175.762 176.300 0.011 0.000 1.053 30 D CA -0.336 53.673 54.000 0.014 0.000 0.914 30 D CB 1.995 42.810 40.800 0.025 0.000 1.431 30 D HN -0.254 nan 8.370 nan 0.000 0.483 31 T N 0.756 115.320 114.554 0.016 0.000 2.814 31 T HA 0.368 4.717 4.350 -0.001 0.000 0.297 31 T C 0.025 174.736 174.700 0.018 0.000 0.956 31 T CA -0.259 61.849 62.100 0.014 0.000 1.123 31 T CB 0.489 69.366 68.868 0.016 0.000 0.902 31 T HN 0.041 nan 8.240 nan 0.000 0.528 32 V N 5.468 125.387 119.914 0.009 0.000 2.525 32 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 32 V C -0.575 175.520 176.094 0.001 0.000 1.034 32 V CA -0.973 61.333 62.300 0.010 0.000 0.863 32 V CB 1.663 33.488 31.823 0.004 0.000 0.999 32 V HN 0.694 nan 8.190 nan 0.000 0.423 33 I N 3.361 123.932 120.570 0.000 0.000 2.530 33 I HA 0.436 4.606 4.170 -0.001 0.000 0.297 33 I C 0.650 176.757 176.117 -0.016 0.000 1.011 33 I CA -0.667 60.626 61.300 -0.012 0.000 1.107 33 I CB 2.146 40.133 38.000 -0.021 0.000 1.285 33 I HN 0.904 nan 8.210 nan 0.000 0.436 34 E N 4.685 124.873 120.200 -0.020 0.000 2.442 34 E HA 0.026 4.376 4.350 -0.001 0.000 0.260 34 E C -0.538 176.043 176.600 -0.032 0.000 1.148 34 E CA -0.494 55.892 56.400 -0.022 0.000 0.976 34 E CB 0.625 30.313 29.700 -0.021 0.000 0.967 34 E HN 0.332 nan 8.360 nan 0.000 0.454 35 E N 1.472 121.653 120.200 -0.033 0.000 2.529 35 E HA 0.005 4.354 4.350 -0.001 0.000 0.259 35 E C 0.139 176.709 176.600 -0.051 0.000 0.966 35 E CA 0.801 57.174 56.400 -0.044 0.000 0.937 35 E CB 0.233 29.909 29.700 -0.040 0.000 0.923 35 E HN 0.510 nan 8.360 nan 0.000 0.468 36 M N -0.808 118.750 119.600 -0.070 0.000 2.732 36 M HA 0.383 4.863 4.480 -0.001 0.000 0.272 36 M C -0.967 175.264 176.300 -0.114 0.000 1.203 36 M CA -0.855 54.395 55.300 -0.082 0.000 0.841 36 M CB 1.692 34.239 32.600 -0.087 0.000 1.685 36 M HN -0.026 nan 8.290 nan 0.000 0.492 37 S N 1.634 117.271 115.700 -0.106 0.000 2.562 37 S HA 0.787 5.256 4.470 -0.001 0.000 0.275 37 S C -0.654 173.816 174.600 -0.215 0.000 1.281 37 S CA -0.639 57.488 58.200 -0.123 0.000 1.045 37 S CB 0.572 63.738 63.200 -0.056 0.000 0.962 37 S HN 0.495 nan 8.310 nan 0.000 0.503 38 L N 3.680 124.683 121.223 -0.367 0.000 2.371 38 L HA 0.568 4.908 4.340 -0.001 0.000 0.262 38 L C -2.218 174.534 176.870 -0.196 0.000 1.006 38 L CA -2.273 52.297 54.840 -0.449 0.000 0.818 38 L CB 2.108 43.591 42.059 -0.959 0.000 1.354 38 L HN 0.420 nan 8.230 nan 0.000 0.415 39 P HA 0.385 nan 4.420 nan 0.000 0.276 39 P C 0.057 177.470 177.300 0.189 0.000 1.244 39 P CA 0.275 63.414 63.100 0.066 0.000 0.801 39 P CB 1.232 32.953 31.700 0.034 0.000 1.006 40 G N 1.123 110.049 108.800 0.211 0.000 2.681 40 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.220 40 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.220 40 G C -0.580 174.498 174.900 0.297 0.000 1.353 40 G CA -0.734 44.496 45.100 0.217 0.000 0.872 40 G HN 0.720 nan 8.290 nan 0.000 0.557 41 R N -0.095 120.509 120.500 0.173 0.000 2.615 41 R HA 0.516 4.856 4.340 -0.001 0.000 0.270 41 R C 0.399 176.738 176.300 0.065 0.000 1.081 41 R CA 0.577 56.710 56.100 0.054 0.000 1.154 41 R CB 0.559 30.834 30.300 -0.041 0.000 1.063 41 R HN 0.749 nan 8.270 nan 0.000 0.519 42 W N 0.808 121.967 121.300 -0.236 0.000 3.047 42 W HA 0.507 5.168 4.660 0.001 0.000 0.341 42 W C -1.629 174.740 176.519 -0.251 0.000 1.225 42 W CA -1.062 56.017 57.345 -0.444 0.000 1.150 42 W CB 0.824 29.662 29.460 -1.037 0.000 1.470 42 W HN 0.516 nan 8.180 nan 0.000 0.578 43 K N 1.128 121.574 120.400 0.078 0.000 2.477 43 K HA 0.602 4.922 4.320 -0.001 0.000 0.255 43 K C -2.964 173.797 176.600 0.267 0.000 0.952 43 K CA -1.819 54.470 56.287 0.003 0.000 0.826 43 K CB 2.692 35.154 32.500 -0.064 0.000 1.331 43 K HN 0.013 nan 8.250 nan 0.000 0.437 44 P HA 0.168 nan 4.420 nan 0.000 0.274 44 P C -1.315 176.058 177.300 0.122 0.000 1.231 44 P CA -0.276 62.968 63.100 0.240 0.000 0.790 44 P CB 1.052 32.885 31.700 0.221 0.000 0.951 45 K N 1.696 122.159 120.400 0.106 0.000 2.532 45 K HA 0.555 4.875 4.320 -0.001 0.000 0.265 45 K C -1.160 175.497 176.600 0.095 0.000 0.948 45 K CA -0.779 55.560 56.287 0.086 0.000 0.842 45 K CB 1.853 34.403 32.500 0.083 0.000 1.392 45 K HN 0.399 nan 8.250 nan 0.000 0.436 46 M N 4.654 124.321 119.600 0.112 0.000 2.294 46 M HA 0.474 4.954 4.480 -0.001 0.000 0.335 46 M C -0.536 175.936 176.300 0.286 0.000 1.079 46 M CA -0.956 54.455 55.300 0.186 0.000 0.982 46 M CB 1.502 34.182 32.600 0.133 0.000 1.651 46 M HN 0.525 nan 8.290 nan 0.000 0.437 47 I N -0.537 120.194 120.570 0.269 0.000 2.608 47 I HA 1.005 5.175 4.170 -0.001 0.000 0.295 47 I C -0.398 175.614 176.117 -0.175 0.000 1.049 47 I CA -0.748 60.620 61.300 0.114 0.000 1.063 47 I CB 2.186 40.204 38.000 0.030 0.000 1.248 47 I HN 0.660 nan 8.210 nan 0.000 0.424 48 G N 2.371 110.797 108.800 -0.623 0.000 2.495 48 G HA2 0.791 4.750 3.960 -0.001 0.000 0.318 48 G HA3 0.791 4.750 3.960 -0.001 0.000 0.318 48 G C -0.740 173.814 174.900 -0.577 0.000 1.257 48 G CA -0.548 43.776 45.100 -1.293 0.000 0.962 48 G HN 1.114 nan 8.290 nan 0.000 0.483 49 G N -0.150 108.397 108.800 -0.421 0.000 2.871 49 G HA2 0.419 4.378 3.960 -0.001 0.000 0.282 49 G HA3 0.419 4.378 3.960 -0.001 0.000 0.282 49 G C 0.927 175.728 174.900 -0.165 0.000 1.212 49 G CA -0.464 44.500 45.100 -0.227 0.000 0.812 49 G HN 0.540 nan 8.290 nan 0.000 0.547 50 I N 0.801 121.310 120.570 -0.101 0.000 2.065 50 I HA -0.234 3.936 4.170 -0.001 0.000 0.236 50 I C 2.630 178.715 176.117 -0.053 0.000 1.028 50 I CA 2.258 63.519 61.300 -0.066 0.000 1.299 50 I CB -0.112 37.861 38.000 -0.045 0.000 1.015 50 I HN 0.522 nan 8.210 nan 0.000 0.396 51 G N -0.530 108.244 108.800 -0.044 0.000 3.124 51 G HA2 0.405 4.364 3.960 -0.001 0.000 0.212 51 G HA3 0.405 4.364 3.960 -0.001 0.000 0.212 51 G C 0.560 175.456 174.900 -0.007 0.000 1.181 51 G CA 0.564 45.652 45.100 -0.019 0.000 0.803 51 G HN 0.824 nan 8.290 nan 0.000 0.529 52 G N -0.833 107.944 108.800 -0.038 0.000 2.378 52 G HA2 0.010 3.970 3.960 -0.001 0.000 0.198 52 G HA3 0.010 3.970 3.960 -0.001 0.000 0.198 52 G C -0.776 174.070 174.900 -0.090 0.000 1.223 52 G CA -0.925 44.190 45.100 0.025 0.000 1.088 52 G HN 0.214 nan 8.290 nan 0.000 0.530 53 F N 0.889 120.841 119.950 0.004 0.000 2.470 53 F HA 0.804 5.331 4.527 -0.001 0.000 0.329 53 F C 1.053 176.856 175.800 0.004 0.000 1.072 53 F CA -0.271 57.732 58.000 0.005 0.000 0.989 53 F CB 1.770 40.774 39.000 0.006 0.000 1.193 53 F HN 0.644 nan 8.300 nan 0.000 0.481 54 I N -0.652 120.014 120.570 0.160 0.000 2.785 54 I HA 0.566 4.736 4.170 -0.001 0.000 0.302 54 I C -1.075 175.112 176.117 0.117 0.000 1.069 54 I CA -1.112 60.252 61.300 0.106 0.000 1.045 54 I CB 2.139 40.167 38.000 0.046 0.000 1.236 54 I HN 0.449 nan 8.210 nan 0.000 0.429 55 K N 4.013 124.461 120.400 0.079 0.000 2.172 55 K HA 0.652 4.971 4.320 -0.001 0.000 0.276 55 K C -0.804 175.819 176.600 0.038 0.000 1.013 55 K CA -0.580 55.747 56.287 0.066 0.000 0.913 55 K CB 1.493 34.025 32.500 0.053 0.000 1.055 55 K HN 0.679 nan 8.250 nan 0.000 0.461 56 V N 0.673 120.611 119.914 0.040 0.000 3.141 56 V HA 0.620 4.739 4.120 -0.001 0.000 0.312 56 V C -0.968 175.124 176.094 -0.003 0.000 1.157 56 V CA -1.267 61.040 62.300 0.012 0.000 1.041 56 V CB 1.796 33.639 31.823 0.033 0.000 1.071 56 V HN 0.763 nan 8.190 nan 0.000 0.441 57 R N 1.535 121.990 120.500 -0.075 0.000 2.294 57 R HA 0.463 4.803 4.340 -0.001 0.000 0.319 57 R C -0.625 175.658 176.300 -0.029 0.000 0.984 57 R CA -0.414 55.591 56.100 -0.159 0.000 0.861 57 R CB 1.682 31.594 30.300 -0.647 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.602 123.416 119.800 0.024 0.000 2.331 58 Q HA 0.189 4.529 4.340 -0.001 0.000 0.257 58 Q C -1.433 174.564 176.000 -0.005 0.000 0.957 58 Q CA -0.413 55.426 55.803 0.059 0.000 0.923 58 Q CB 0.668 29.451 28.738 0.074 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.410 122.784 120.300 0.122 0.000 2.341 59 Y HA 0.317 4.866 4.550 -0.001 0.000 0.337 59 Y C -0.113 175.835 175.900 0.079 0.000 1.014 59 Y CA -0.755 57.418 58.100 0.121 0.000 1.111 59 Y CB 1.435 39.950 38.460 0.091 0.000 1.194 59 Y HN 0.581 nan 8.280 nan 0.000 0.462 60 D N 1.923 122.447 120.400 0.207 0.000 2.268 60 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 60 D C -0.423 175.948 176.300 0.118 0.000 1.008 60 D CA -0.432 53.646 54.000 0.130 0.000 0.939 60 D CB 1.281 42.132 40.800 0.085 0.000 1.170 60 D HN 0.584 nan 8.370 nan 0.000 0.468 61 Q N -0.283 119.566 119.800 0.081 0.000 2.463 61 Q HA -0.157 4.182 4.340 -0.001 0.000 0.299 61 Q C -0.605 175.432 176.000 0.061 0.000 1.353 61 Q CA 0.392 56.232 55.803 0.062 0.000 0.828 61 Q CB -0.926 27.845 28.738 0.055 0.000 1.157 61 Q HN 0.343 nan 8.270 nan 0.000 0.436 62 I N 1.093 121.699 120.570 0.059 0.000 2.359 62 I HA 0.368 4.538 4.170 -0.001 0.000 0.294 62 I C 0.770 176.901 176.117 0.022 0.000 0.987 62 I CA -0.695 60.626 61.300 0.035 0.000 1.225 62 I CB 1.210 39.227 38.000 0.028 0.000 1.366 62 I HN 0.174 nan 8.210 nan 0.000 0.466 63 I N 6.793 127.370 120.570 0.012 0.000 2.365 63 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 63 I C 0.065 176.184 176.117 0.004 0.000 1.004 63 I CA -0.138 61.168 61.300 0.011 0.000 1.311 63 I CB 0.938 38.944 38.000 0.010 0.000 1.401 63 I HN 0.304 nan 8.210 nan 0.000 0.491 64 I N 5.351 125.927 120.570 0.010 0.000 2.647 64 I HA 0.321 4.490 4.170 -0.001 0.000 0.295 64 I C -0.338 175.790 176.117 0.019 0.000 1.078 64 I CA -0.696 60.608 61.300 0.008 0.000 1.048 64 I CB 2.369 40.373 38.000 0.007 0.000 1.239 64 I HN 0.576 nan 8.210 nan 0.000 0.421 65 E N 5.938 126.150 120.200 0.019 0.000 2.134 65 E HA 0.527 4.876 4.350 -0.001 0.000 0.278 65 E C -1.304 175.320 176.600 0.040 0.000 0.959 65 E CA -0.522 55.897 56.400 0.032 0.000 0.783 65 E CB 1.221 30.934 29.700 0.020 0.000 1.095 65 E HN 0.407 nan 8.360 nan 0.000 0.399 66 I N 3.790 124.400 120.570 0.066 0.000 2.382 66 I HA 0.297 4.467 4.170 -0.001 0.000 0.285 66 I C 0.349 176.528 176.117 0.102 0.000 1.007 66 I CA -0.456 60.878 61.300 0.058 0.000 1.142 66 I CB 1.709 39.727 38.000 0.031 0.000 1.289 66 I HN 0.769 nan 8.210 nan 0.000 0.453 67 A N 4.857 127.725 122.820 0.079 0.000 2.704 67 A HA -0.110 4.209 4.320 -0.001 0.000 0.299 67 A C 1.508 179.197 177.584 0.175 0.000 1.507 67 A CA 1.054 53.155 52.037 0.107 0.000 0.776 67 A CB -1.830 17.228 19.000 0.096 0.000 1.027 67 A HN 1.818 nan 8.150 nan 0.000 0.475 68 G N -2.610 106.251 108.800 0.101 0.000 2.176 68 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 68 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 68 G C -0.119 174.755 174.900 -0.044 0.000 0.979 68 G CA 0.944 46.058 45.100 0.024 0.000 0.641 68 G HN 1.738 nan 8.290 nan 0.000 0.530 69 H N 0.271 119.342 119.070 0.001 0.000 2.481 69 H HA 0.567 5.122 4.556 -0.001 0.000 0.333 69 H C 0.305 175.634 175.328 0.001 0.000 1.066 69 H CA -0.387 55.662 56.048 0.002 0.000 1.209 69 H CB 1.434 31.197 29.762 0.002 0.000 1.445 69 H HN 0.263 nan 8.280 nan 0.000 0.488 70 K N 2.729 123.181 120.400 0.087 0.000 2.249 70 K HA 0.661 4.981 4.320 -0.001 0.000 0.280 70 K C -0.958 175.678 176.600 0.060 0.000 1.033 70 K CA -0.459 55.861 56.287 0.055 0.000 0.946 70 K CB 0.533 33.049 32.500 0.026 0.000 1.005 70 K HN 0.707 nan 8.250 nan 0.000 0.469 71 A N 4.733 127.580 122.820 0.045 0.000 2.539 71 A HA 0.635 4.955 4.320 -0.001 0.000 0.296 71 A C -1.500 176.100 177.584 0.028 0.000 1.073 71 A CA -0.941 51.117 52.037 0.036 0.000 0.700 71 A CB 1.184 20.204 19.000 0.032 0.000 1.296 71 A HN 0.834 nan 8.150 nan 0.000 0.405 72 I N 0.531 121.117 120.570 0.026 0.000 2.608 72 I HA 0.795 4.964 4.170 -0.001 0.000 0.295 72 I C 0.150 176.285 176.117 0.029 0.000 1.049 72 I CA 0.198 61.514 61.300 0.027 0.000 1.063 72 I CB 2.157 40.172 38.000 0.026 0.000 1.248 72 I HN 1.196 nan 8.210 nan 0.000 0.424 73 G N 3.520 112.341 108.800 0.034 0.000 2.325 73 G HA2 0.192 4.151 3.960 -0.001 0.000 0.295 73 G HA3 0.192 4.151 3.960 -0.001 0.000 0.295 73 G C -1.323 173.609 174.900 0.053 0.000 1.274 73 G CA -0.612 44.511 45.100 0.039 0.000 0.857 73 G HN 0.476 nan 8.290 nan 0.000 0.499 74 T N 0.282 114.870 114.554 0.057 0.000 2.884 74 T HA 0.506 4.856 4.350 -0.001 0.000 0.298 74 T C -0.128 174.618 174.700 0.077 0.000 0.998 74 T CA 0.073 62.219 62.100 0.078 0.000 1.124 74 T CB 1.253 70.163 68.868 0.070 0.000 0.931 74 T HN 0.641 nan 8.240 nan 0.000 0.531 75 V N 5.087 125.067 119.914 0.109 0.000 2.531 75 V HA 0.411 4.530 4.120 -0.001 0.000 0.301 75 V C -0.159 176.025 176.094 0.150 0.000 1.034 75 V CA -0.894 61.464 62.300 0.096 0.000 0.865 75 V CB 1.576 33.433 31.823 0.056 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 5.045 126.329 121.223 0.102 0.000 2.312 76 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 76 L C -0.591 176.329 176.870 0.085 0.000 1.070 76 L CA -0.707 54.196 54.840 0.104 0.000 0.805 76 L CB 1.662 43.760 42.059 0.065 0.000 1.174 76 L HN 0.336 nan 8.230 nan 0.000 0.434 77 V N 2.052 122.023 119.914 0.095 0.000 2.487 77 V HA 0.931 5.051 4.120 -0.001 0.000 0.298 77 V C 0.322 176.417 176.094 0.001 0.000 1.028 77 V CA -0.220 62.108 62.300 0.046 0.000 0.860 77 V CB 1.321 33.188 31.823 0.072 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 5.183 113.976 108.800 -0.011 0.000 2.341 78 G HA2 0.420 4.380 3.960 -0.001 0.000 0.299 78 G HA3 0.420 4.380 3.960 -0.001 0.000 0.299 78 G C -3.137 171.754 174.900 -0.014 0.000 1.274 78 G CA -0.439 44.649 45.100 -0.020 0.000 0.853 78 G HN 0.385 nan 8.290 nan 0.000 0.493 79 P HA 0.199 nan 4.420 nan 0.000 0.218 79 P C 0.233 177.529 177.300 -0.006 0.000 1.793 79 P CA 0.218 63.313 63.100 -0.008 0.000 0.941 79 P CB -0.064 31.633 31.700 -0.004 0.000 1.919 80 T N 2.075 116.623 114.554 -0.009 0.000 2.907 80 T HA 0.218 4.567 4.350 -0.001 0.000 0.298 80 T C -1.137 173.556 174.700 -0.012 0.000 1.017 80 T CA -1.494 60.599 62.100 -0.011 0.000 1.118 80 T CB 0.472 69.333 68.868 -0.012 0.000 0.948 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 P HA 0.145 nan 4.420 nan 0.000 0.229 81 P C -0.367 176.927 177.300 -0.011 0.000 1.160 81 P CA 0.363 63.456 63.100 -0.011 0.000 0.777 81 P CB 0.221 31.914 31.700 -0.011 0.000 0.814 82 V N 0.151 120.058 119.914 -0.012 0.000 2.888 82 V HA 0.238 4.357 4.120 -0.001 0.000 0.309 82 V C -0.426 175.661 176.094 -0.011 0.000 1.114 82 V CA -1.075 61.218 62.300 -0.011 0.000 0.940 82 V CB 2.203 34.020 31.823 -0.011 0.000 1.021 82 V HN -0.134 nan 8.190 nan 0.000 0.426 83 N N 3.461 122.154 118.700 -0.011 0.000 2.475 83 N HA 0.471 5.211 4.740 -0.001 0.000 0.267 83 N C -0.796 174.708 175.510 -0.009 0.000 1.169 83 N CA 0.206 53.250 53.050 -0.010 0.000 0.947 83 N CB 1.173 39.654 38.487 -0.011 0.000 1.061 83 N HN 0.543 nan 8.380 nan 0.000 0.466 84 I N 2.887 123.452 120.570 -0.009 0.000 2.466 84 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 84 I C -0.356 175.758 176.117 -0.006 0.000 1.026 84 I CA -0.763 60.531 61.300 -0.009 0.000 1.078 84 I CB 1.836 39.829 38.000 -0.012 0.000 1.249 84 I HN 0.161 nan 8.210 nan 0.000 0.429 85 I N 5.491 126.057 120.570 -0.007 0.000 2.297 85 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 85 I C 0.861 176.974 176.117 -0.008 0.000 1.033 85 I CA 0.031 61.327 61.300 -0.006 0.000 1.253 85 I CB 0.391 38.386 38.000 -0.008 0.000 1.396 85 I HN 0.615 nan 8.210 nan 0.000 0.476 86 G N 5.738 114.536 108.800 -0.004 0.000 2.537 86 G HA2 0.379 4.338 3.960 -0.001 0.000 0.297 86 G HA3 0.379 4.338 3.960 -0.001 0.000 0.297 86 G C 0.909 175.807 174.900 -0.003 0.000 1.310 86 G CA -0.536 44.561 45.100 -0.005 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N -0.418 120.080 120.500 -0.003 0.000 2.127 87 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 87 R C 2.370 178.671 176.300 0.001 0.000 1.134 87 R CA 1.713 57.812 56.100 -0.003 0.000 0.975 87 R CB -0.394 29.906 30.300 -0.001 0.000 0.865 87 R HN 0.811 nan 8.270 nan 0.000 0.447 88 N N 0.487 119.191 118.700 0.006 0.000 2.272 88 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 88 N C 1.502 177.019 175.510 0.010 0.000 1.014 88 N CA 1.181 54.238 53.050 0.011 0.000 0.870 88 N CB -0.137 38.361 38.487 0.018 0.000 0.975 88 N HN 0.215 nan 8.380 nan 0.000 0.433 89 L N -0.528 120.699 121.223 0.007 0.000 2.537 89 L HA 0.222 4.561 4.340 -0.001 0.000 0.224 89 L C 2.047 178.914 176.870 -0.005 0.000 1.065 89 L CA -0.053 54.790 54.840 0.005 0.000 0.860 89 L CB -0.123 41.941 42.059 0.008 0.000 1.086 89 L HN 0.148 nan 8.230 nan 0.000 0.482 90 L N 0.286 121.502 121.223 -0.012 0.000 2.079 90 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 90 L C 2.834 179.690 176.870 -0.024 0.000 1.081 90 L CA 2.026 56.851 54.840 -0.024 0.000 0.752 90 L CB -1.115 40.931 42.059 -0.023 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.488 111.059 114.554 -0.012 0.000 2.759 91 T HA -0.216 4.133 4.350 -0.001 0.000 0.269 91 T C 1.820 176.516 174.700 -0.007 0.000 1.042 91 T CA 0.908 63.002 62.100 -0.009 0.000 1.140 91 T CB -0.250 68.617 68.868 -0.002 0.000 0.864 91 T HN 0.268 nan 8.240 nan 0.000 0.455 92 Q N 1.257 121.055 119.800 -0.002 0.000 2.297 92 Q HA 0.141 4.481 4.340 -0.001 0.000 0.204 92 Q C 2.376 178.382 176.000 0.010 0.000 0.962 92 Q CA 0.997 56.806 55.803 0.009 0.000 0.879 92 Q CB -0.406 28.341 28.738 0.016 0.000 0.947 92 Q HN 0.911 nan 8.270 nan 0.000 0.462 93 I N -4.019 116.541 120.570 -0.017 0.000 3.875 93 I HA 0.369 4.539 4.170 -0.001 0.000 0.329 93 I C 0.777 176.840 176.117 -0.090 0.000 1.295 93 I CA 0.539 61.805 61.300 -0.057 0.000 1.129 93 I CB -0.051 37.859 38.000 -0.150 0.000 1.008 93 I HN 0.105 nan 8.210 nan 0.000 0.413 94 G N 1.791 110.564 108.800 -0.045 0.000 2.160 94 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 94 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 94 G C 0.339 175.208 174.900 -0.052 0.000 1.022 94 G CA 0.043 45.121 45.100 -0.036 0.000 0.741 94 G HN 0.956 nan 8.290 nan 0.000 0.508 95 A N 0.187 122.969 122.820 -0.062 0.000 2.401 95 A HA 0.799 5.118 4.320 -0.001 0.000 0.259 95 A C 0.817 178.381 177.584 -0.033 0.000 1.103 95 A CA 1.106 53.108 52.037 -0.058 0.000 0.789 95 A CB 0.480 19.443 19.000 -0.062 0.000 1.035 95 A HN 1.889 nan 8.150 nan 0.000 0.491 96 T N -0.004 114.534 114.554 -0.027 0.000 2.906 96 T HA 0.597 4.947 4.350 -0.001 0.000 0.295 96 T C -0.775 173.925 174.700 -0.000 0.000 1.075 96 T CA -0.735 61.357 62.100 -0.013 0.000 1.005 96 T CB 1.099 69.957 68.868 -0.018 0.000 1.136 96 T HN 0.572 nan 8.240 nan 0.000 0.498 97 L N 2.288 123.524 121.223 0.022 0.000 2.289 97 L HA 0.585 4.924 4.340 -0.001 0.000 0.285 97 L C -0.586 176.332 176.870 0.081 0.000 1.049 97 L CA -0.319 54.560 54.840 0.065 0.000 0.804 97 L CB 0.799 42.913 42.059 0.092 0.000 1.195 97 L HN 0.748 nan 8.230 nan 0.000 0.428 98 N N 5.241 124.005 118.700 0.106 0.000 2.295 98 N HA 0.640 5.379 4.740 -0.001 0.000 0.293 98 N C -1.370 174.245 175.510 0.175 0.000 1.040 98 N CA -0.185 52.889 53.050 0.040 0.000 0.840 98 N CB 2.353 40.839 38.487 -0.000 0.000 1.468 98 N HN 0.488 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574