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 2q63_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIAVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLM TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 2.418 122.235 119.800 0.029 0.000 2.293 2 Q HA 0.663 5.003 4.340 0.000 0.000 0.261 2 Q C -1.087 174.935 176.000 0.038 0.000 0.960 2 Q CA -0.769 55.053 55.803 0.032 0.000 0.882 2 Q CB 1.325 30.086 28.738 0.039 0.000 1.275 2 Q HN 0.498 nan 8.270 nan 0.000 0.445 3 I N 3.963 124.553 120.570 0.033 0.000 2.382 3 I HA 0.249 4.419 4.170 0.000 0.000 0.286 3 I C 0.459 176.602 176.117 0.044 0.000 1.002 3 I CA -0.739 60.584 61.300 0.038 0.000 1.135 3 I CB 1.763 39.775 38.000 0.020 0.000 1.288 3 I HN 0.706 nan 8.210 nan 0.000 0.448 4 T N 3.389 117.992 114.554 0.083 0.000 2.754 4 T HA 0.467 4.817 4.350 0.000 0.000 0.286 4 T C 0.405 175.120 174.700 0.024 0.000 0.997 4 T CA -0.475 61.678 62.100 0.089 0.000 0.982 4 T CB 1.305 70.344 68.868 0.285 0.000 1.027 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.271 120.867 121.223 -0.143 0.000 3.168 5 L HA 0.338 4.678 4.340 0.000 0.000 0.277 5 L C 0.908 177.650 176.870 -0.212 0.000 1.245 5 L CA -0.553 54.184 54.840 -0.172 0.000 1.035 5 L CB -0.070 41.860 42.059 -0.214 0.000 1.399 5 L HN 0.760 nan 8.230 nan 0.000 0.580 6 W N 0.089 121.385 121.300 -0.007 0.000 2.402 6 W HA -0.023 4.637 4.660 0.000 0.000 0.286 6 W C 1.320 177.835 176.519 -0.007 0.000 1.221 6 W CA 0.294 57.635 57.345 -0.007 0.000 1.257 6 W CB 0.187 29.644 29.460 -0.004 0.000 1.120 6 W HN 0.136 nan 8.180 nan 0.000 0.551 7 Q N -0.027 119.887 119.800 0.189 0.000 2.378 7 Q HA 0.349 4.689 4.340 0.000 0.000 0.276 7 Q C -0.075 175.954 176.000 0.048 0.000 1.083 7 Q CA -1.103 54.762 55.803 0.103 0.000 0.856 7 Q CB 1.075 29.869 28.738 0.095 0.000 1.383 7 Q HN 0.005 nan 8.270 nan 0.000 0.458 8 R N 1.913 122.431 120.500 0.029 0.000 2.585 8 R HA 0.055 4.395 4.340 0.000 0.000 0.275 8 R C -1.818 174.490 176.300 0.013 0.000 1.018 8 R CA -0.816 55.290 56.100 0.011 0.000 1.072 8 R CB -0.210 30.095 30.300 0.007 0.000 0.953 8 R HN 0.241 nan 8.270 nan 0.000 0.419 9 P HA 0.091 nan 4.420 nan 0.000 0.231 9 P C -0.672 176.629 177.300 0.002 0.000 1.811 9 P CA 0.135 63.238 63.100 0.004 0.000 1.051 9 P CB 0.122 31.818 31.700 -0.006 0.000 1.951 10 L N 2.816 124.044 121.223 0.008 0.000 2.326 10 L HA 0.455 4.795 4.340 0.000 0.000 0.278 10 L C 0.836 177.710 176.870 0.008 0.000 1.092 10 L CA -0.739 54.104 54.840 0.006 0.000 0.810 10 L CB 1.458 43.522 42.059 0.008 0.000 1.153 10 L HN 0.113 nan 8.230 nan 0.000 0.439 11 V N -0.600 119.317 119.914 0.005 0.000 3.040 11 V HA 0.574 4.694 4.120 0.000 0.000 0.312 11 V C -0.104 175.996 176.094 0.009 0.000 1.115 11 V CA -0.656 61.649 62.300 0.009 0.000 0.998 11 V CB 1.878 33.704 31.823 0.005 0.000 1.042 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 T N 4.836 119.398 114.554 0.014 0.000 2.817 12 T HA 0.637 4.987 4.350 0.000 0.000 0.293 12 T C 0.045 174.754 174.700 0.015 0.000 0.964 12 T CA 0.091 62.198 62.100 0.013 0.000 1.085 12 T CB 0.340 69.217 68.868 0.014 0.000 0.921 12 T HN 0.912 nan 8.240 nan 0.000 0.502 13 I N -0.023 120.552 120.570 0.009 0.000 2.797 13 I HA 0.747 4.917 4.170 0.000 0.000 0.307 13 I C -0.604 175.515 176.117 0.004 0.000 1.033 13 I CA -1.203 60.103 61.300 0.009 0.000 1.071 13 I CB 2.169 40.171 38.000 0.004 0.000 1.255 13 I HN 0.354 nan 8.210 nan 0.000 0.445 14 K N 5.326 125.728 120.400 0.005 0.000 2.426 14 K HA 0.699 5.019 4.320 0.000 0.000 0.254 14 K C -1.857 174.739 176.600 -0.007 0.000 0.936 14 K CA -0.702 55.584 56.287 -0.002 0.000 0.801 14 K CB 2.347 34.847 32.500 0.001 0.000 1.139 14 K HN 0.837 nan 8.250 nan 0.000 0.424 15 I N 2.105 122.664 120.570 -0.018 0.000 2.680 15 I HA 0.311 4.481 4.170 0.000 0.000 0.291 15 I C 0.286 176.378 176.117 -0.041 0.000 1.244 15 I CA 0.091 61.374 61.300 -0.029 0.000 1.042 15 I CB 1.836 39.814 38.000 -0.036 0.000 1.277 15 I HN 0.843 nan 8.210 nan 0.000 0.423 16 G N 4.657 113.430 108.800 -0.045 0.000 2.321 16 G HA2 -0.089 3.871 3.960 0.000 0.000 0.287 16 G HA3 -0.089 3.871 3.960 0.000 0.000 0.287 16 G C 1.091 175.971 174.900 -0.034 0.000 1.018 16 G CA 0.706 45.777 45.100 -0.049 0.000 0.855 16 G HN 2.208 nan 8.290 nan 0.000 0.507 17 G N -2.191 106.595 108.800 -0.024 0.000 2.179 17 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 17 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 17 G C 0.238 175.128 174.900 -0.017 0.000 0.977 17 G CA 1.140 46.230 45.100 -0.017 0.000 0.641 17 G HN 1.131 nan 8.290 nan 0.000 0.533 18 Q N -0.528 119.259 119.800 -0.022 0.000 2.306 18 Q HA 0.718 5.058 4.340 0.000 0.000 0.265 18 Q C 0.005 175.995 176.000 -0.016 0.000 1.022 18 Q CA -0.799 54.992 55.803 -0.020 0.000 0.853 18 Q CB 1.769 30.491 28.738 -0.027 0.000 1.327 18 Q HN 0.352 nan 8.270 nan 0.000 0.449 19 L N 1.942 123.158 121.223 -0.012 0.000 2.289 19 L HA 0.554 4.894 4.340 0.000 0.000 0.285 19 L C -0.228 176.636 176.870 -0.010 0.000 1.049 19 L CA -0.403 54.432 54.840 -0.008 0.000 0.804 19 L CB 0.735 42.792 42.059 -0.005 0.000 1.195 19 L HN 0.407 nan 8.230 nan 0.000 0.428 20 K N 1.847 122.242 120.400 -0.008 0.000 2.480 20 K HA 0.513 4.833 4.320 0.000 0.000 0.258 20 K C -1.279 175.318 176.600 -0.004 0.000 0.990 20 K CA -0.930 55.351 56.287 -0.009 0.000 0.857 20 K CB 2.776 35.267 32.500 -0.014 0.000 1.384 20 K HN 0.434 nan 8.250 nan 0.000 0.446 21 E N 0.405 120.602 120.200 -0.004 0.000 2.179 21 E HA 0.609 4.959 4.350 0.000 0.000 0.275 21 E C -1.576 175.022 176.600 -0.003 0.000 0.945 21 E CA -0.591 55.809 56.400 -0.002 0.000 0.792 21 E CB 1.683 31.383 29.700 -0.000 0.000 1.125 21 E HN 0.596 nan 8.360 nan 0.000 0.397 22 A N 3.202 126.021 122.820 -0.002 0.000 2.498 22 A HA 0.577 4.897 4.320 0.000 0.000 0.298 22 A C -1.798 175.785 177.584 -0.003 0.000 1.075 22 A CA -0.742 51.293 52.037 -0.004 0.000 0.714 22 A CB 1.203 20.201 19.000 -0.004 0.000 1.299 22 A HN 0.533 nan 8.150 nan 0.000 0.407 23 L N 1.569 122.790 121.223 -0.005 0.000 2.282 23 L HA 0.573 4.913 4.340 0.000 0.000 0.288 23 L C -0.816 176.049 176.870 -0.008 0.000 1.033 23 L CA -0.275 54.562 54.840 -0.006 0.000 0.807 23 L CB 0.773 42.828 42.059 -0.007 0.000 1.209 23 L HN 0.600 nan 8.230 nan 0.000 0.423 24 L N 5.064 126.281 121.223 -0.010 0.000 2.369 24 L HA 0.252 4.592 4.340 0.000 0.000 0.279 24 L C -0.438 176.423 176.870 -0.014 0.000 1.108 24 L CA 0.100 54.932 54.840 -0.014 0.000 0.852 24 L CB 0.264 42.312 42.059 -0.018 0.000 1.169 24 L HN 0.619 nan 8.230 nan 0.000 0.452 25 D N 1.841 122.233 120.400 -0.012 0.000 2.408 25 D HA 0.099 4.739 4.640 0.000 0.000 0.261 25 D C 1.200 177.494 176.300 -0.011 0.000 1.190 25 D CA -0.372 53.621 54.000 -0.012 0.000 0.910 25 D CB 1.312 42.106 40.800 -0.009 0.000 1.097 25 D HN 0.581 nan 8.370 nan 0.000 0.522 26 T N -0.333 114.213 114.554 -0.014 0.000 2.929 26 T HA -0.046 4.304 4.350 0.000 0.000 0.271 26 T C 1.742 176.437 174.700 -0.008 0.000 1.085 26 T CA 0.900 62.994 62.100 -0.010 0.000 1.125 26 T CB -0.048 68.814 68.868 -0.011 0.000 0.874 26 T HN 0.303 nan 8.240 nan 0.000 0.494 27 G N 0.663 109.456 108.800 -0.011 0.000 2.920 27 G HA2 0.493 4.454 3.960 0.000 0.000 0.208 27 G HA3 0.493 4.454 3.960 0.000 0.000 0.208 27 G C 0.375 175.273 174.900 -0.003 0.000 1.159 27 G CA 0.024 45.119 45.100 -0.009 0.000 0.784 27 G HN 0.842 nan 8.290 nan 0.000 0.535 28 A N 0.406 123.226 122.820 -0.001 0.000 2.287 28 A HA 0.533 4.853 4.320 0.000 0.000 0.317 28 A C 0.635 178.223 177.584 0.006 0.000 1.220 28 A CA -0.534 51.505 52.037 0.004 0.000 0.835 28 A CB 0.925 19.927 19.000 0.003 0.000 1.180 28 A HN 0.050 nan 8.150 nan 0.000 0.500 29 D N 1.564 121.970 120.400 0.010 0.000 2.178 29 D HA -0.067 4.573 4.640 0.000 0.000 0.202 29 D C 0.200 176.509 176.300 0.014 0.000 0.974 29 D CA 1.550 55.557 54.000 0.011 0.000 0.841 29 D CB 0.094 40.902 40.800 0.013 0.000 0.953 29 D HN 0.743 nan 8.370 nan 0.000 0.478 30 N N -1.145 117.565 118.700 0.017 0.000 2.402 30 N HA 0.368 5.108 4.740 0.000 0.000 0.294 30 N C -0.967 174.555 175.510 0.019 0.000 1.203 30 N CA -0.537 52.526 53.050 0.022 0.000 0.838 30 N CB 1.706 40.209 38.487 0.027 0.000 1.306 30 N HN -0.327 nan 8.380 nan 0.000 0.510 31 T N 0.825 115.393 114.554 0.024 0.000 2.767 31 T HA 0.486 4.836 4.350 0.000 0.000 0.284 31 T C -0.751 173.963 174.700 0.023 0.000 0.973 31 T CA -0.451 61.660 62.100 0.020 0.000 0.996 31 T CB 0.577 69.457 68.868 0.020 0.000 0.927 31 T HN 0.137 nan 8.240 nan 0.000 0.456 32 V N 5.443 125.366 119.914 0.015 0.000 2.525 32 V HA 0.507 4.627 4.120 0.000 0.000 0.299 32 V C -0.438 175.658 176.094 0.003 0.000 1.034 32 V CA -0.896 61.412 62.300 0.014 0.000 0.863 32 V CB 1.409 33.240 31.823 0.013 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 3.065 124.287 121.223 -0.002 0.000 2.334 33 L HA 0.625 4.965 4.340 0.000 0.000 0.273 33 L C 0.490 177.347 176.870 -0.021 0.000 1.013 33 L CA -0.874 53.957 54.840 -0.016 0.000 0.816 33 L CB 1.975 44.017 42.059 -0.028 0.000 1.278 33 L HN 0.641 nan 8.230 nan 0.000 0.431 34 E N 0.440 120.625 120.200 -0.025 0.000 2.447 34 E HA -0.046 4.304 4.350 0.000 0.000 0.259 34 E C -0.410 176.166 176.600 -0.040 0.000 1.196 34 E CA -0.413 55.969 56.400 -0.030 0.000 0.995 34 E CB 0.322 30.006 29.700 -0.027 0.000 0.974 34 E HN 0.368 nan 8.360 nan 0.000 0.465 35 E N 1.541 121.716 120.200 -0.042 0.000 2.585 35 E HA -0.034 4.316 4.350 0.000 0.000 0.252 35 E C -0.682 175.884 176.600 -0.058 0.000 0.981 35 E CA 0.745 57.114 56.400 -0.052 0.000 0.943 35 E CB -0.033 29.639 29.700 -0.047 0.000 0.923 35 E HN 0.463 nan 8.360 nan 0.000 0.486 36 M N 1.684 121.237 119.600 -0.078 0.000 2.534 36 M HA 0.397 4.877 4.480 0.000 0.000 0.280 36 M C -0.896 175.332 176.300 -0.120 0.000 1.217 36 M CA -0.905 54.342 55.300 -0.089 0.000 0.893 36 M CB 1.839 34.383 32.600 -0.095 0.000 1.730 36 M HN 0.217 nan 8.290 nan 0.000 0.483 37 S N 1.947 117.587 115.700 -0.099 0.000 2.513 37 S HA 0.743 5.213 4.470 0.000 0.000 0.276 37 S C -0.948 173.553 174.600 -0.166 0.000 1.254 37 S CA -0.536 57.608 58.200 -0.093 0.000 1.053 37 S CB 0.258 63.437 63.200 -0.034 0.000 0.958 37 S HN 0.635 nan 8.310 nan 0.000 0.491 38 L N 5.823 126.895 121.223 -0.253 0.000 2.401 38 L HA 0.556 4.896 4.340 0.000 0.000 0.266 38 L C -2.051 174.752 176.870 -0.111 0.000 0.991 38 L CA -2.209 52.414 54.840 -0.362 0.000 0.818 38 L CB 2.418 43.895 42.059 -0.970 0.000 1.321 38 L HN 0.559 nan 8.230 nan 0.000 0.413 39 P HA 0.348 nan 4.420 nan 0.000 0.272 39 P C -0.036 177.375 177.300 0.186 0.000 1.223 39 P CA 0.309 63.456 63.100 0.079 0.000 0.784 39 P CB 1.080 32.806 31.700 0.042 0.000 0.923 40 G N 0.508 109.438 108.800 0.216 0.000 2.663 40 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 40 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 40 G C -0.840 174.243 174.900 0.304 0.000 1.288 40 G CA -0.563 44.685 45.100 0.246 0.000 0.836 40 G HN 0.881 nan 8.290 nan 0.000 0.584 41 R N 0.011 120.603 120.500 0.153 0.000 2.500 41 R HA 0.696 5.036 4.340 0.000 0.000 0.275 41 R C 0.590 176.874 176.300 -0.027 0.000 1.051 41 R CA -0.527 55.579 56.100 0.010 0.000 1.088 41 R CB 0.647 30.894 30.300 -0.089 0.000 1.063 41 R HN 1.010 nan 8.270 nan 0.000 0.511 42 W N 1.839 122.987 121.300 -0.255 0.000 2.967 42 W HA 0.535 5.195 4.660 -0.000 0.000 0.342 42 W C -1.526 174.847 176.519 -0.243 0.000 1.162 42 W CA -1.204 55.877 57.345 -0.440 0.000 1.085 42 W CB 0.657 29.557 29.460 -0.933 0.000 1.460 42 W HN 0.394 nan 8.180 nan 0.000 0.584 43 K N 1.630 122.105 120.400 0.126 0.000 2.422 43 K HA 0.419 4.739 4.320 0.000 0.000 0.251 43 K C -2.689 174.092 176.600 0.301 0.000 0.933 43 K CA -1.879 54.451 56.287 0.071 0.000 0.798 43 K CB 2.483 34.982 32.500 -0.002 0.000 1.238 43 K HN 0.006 nan 8.250 nan 0.000 0.428 44 P HA 0.068 nan 4.420 nan 0.000 0.269 44 P C -1.083 176.293 177.300 0.128 0.000 1.209 44 P CA -0.090 63.169 63.100 0.265 0.000 0.776 44 P CB 0.728 32.557 31.700 0.214 0.000 0.876 45 K N 2.497 122.957 120.400 0.100 0.000 2.550 45 K HA 0.402 4.722 4.320 0.000 0.000 0.252 45 K C -0.959 175.679 176.600 0.064 0.000 0.943 45 K CA -0.695 55.629 56.287 0.063 0.000 0.806 45 K CB 1.211 33.745 32.500 0.056 0.000 1.289 45 K HN 0.267 nan 8.250 nan 0.000 0.435 46 M N 5.648 125.274 119.600 0.043 0.000 2.144 46 M HA 0.392 4.872 4.480 0.000 0.000 0.356 46 M C -0.056 176.283 176.300 0.064 0.000 1.217 46 M CA -0.668 54.670 55.300 0.065 0.000 1.087 46 M CB 0.181 32.755 32.600 -0.044 0.000 1.609 46 M HN 0.530 nan 8.290 nan 0.000 0.467 47 I N -0.280 120.355 120.570 0.107 0.000 2.509 47 I HA 0.899 5.069 4.170 0.000 0.000 0.293 47 I C 0.209 176.398 176.117 0.120 0.000 1.020 47 I CA -0.902 60.449 61.300 0.085 0.000 1.088 47 I CB 2.090 40.127 38.000 0.062 0.000 1.267 47 I HN 0.639 nan 8.210 nan 0.000 0.430 48 G N 3.096 111.951 108.800 0.092 0.000 2.343 48 G HA2 0.658 4.618 3.960 0.000 0.000 0.319 48 G HA3 0.658 4.618 3.960 0.000 0.000 0.319 48 G C -0.276 174.662 174.900 0.063 0.000 1.126 48 G CA -0.444 44.718 45.100 0.102 0.000 0.889 48 G HN 1.034 nan 8.290 nan 0.000 0.457 49 G N 0.433 109.266 108.800 0.055 0.000 3.217 49 G HA2 0.537 4.497 3.960 0.000 0.000 0.213 49 G HA3 0.537 4.497 3.960 0.000 0.000 0.213 49 G C -0.404 174.511 174.900 0.026 0.000 1.294 49 G CA -1.025 44.093 45.100 0.030 0.000 0.987 49 G HN 0.663 nan 8.290 nan 0.000 0.584 50 I N 0.964 121.541 120.570 0.012 0.000 2.588 50 I HA 0.329 4.499 4.170 0.000 0.000 0.283 50 I C 1.483 177.602 176.117 0.004 0.000 1.119 50 I CA 1.727 63.031 61.300 0.008 0.000 1.419 50 I CB 1.097 39.097 38.000 0.000 0.000 1.394 50 I HN 0.970 nan 8.210 nan 0.000 0.562 51 G N 3.768 112.572 108.800 0.007 0.000 2.179 51 G HA2 -0.103 3.857 3.960 0.000 0.000 0.260 51 G HA3 -0.103 3.857 3.960 0.000 0.000 0.260 51 G C 0.401 175.298 174.900 -0.005 0.000 0.977 51 G CA 0.026 45.125 45.100 -0.002 0.000 0.641 51 G HN 1.455 nan 8.290 nan 0.000 0.533 52 G N -1.276 107.535 108.800 0.019 0.000 2.332 52 G HA2 0.590 4.550 3.960 0.000 0.000 0.265 52 G HA3 0.590 4.550 3.960 0.000 0.000 0.265 52 G C -0.568 174.387 174.900 0.091 0.000 1.329 52 G CA -0.111 45.013 45.100 0.040 0.000 0.949 52 G HN 1.778 nan 8.290 nan 0.000 0.476 53 F N 0.096 120.046 119.950 -0.001 0.000 2.546 53 F HA 0.891 5.418 4.527 0.000 0.000 0.320 53 F C -0.140 175.660 175.800 -0.000 0.000 1.076 53 F CA -1.410 56.591 58.000 0.000 0.000 0.928 53 F CB 1.673 40.674 39.000 0.002 0.000 1.189 53 F HN 0.761 nan 8.300 nan 0.000 0.465 54 I N 0.981 121.644 120.570 0.154 0.000 2.785 54 I HA 0.921 5.091 4.170 0.000 0.000 0.302 54 I C -0.834 175.408 176.117 0.208 0.000 1.069 54 I CA -1.426 59.913 61.300 0.066 0.000 1.045 54 I CB 2.028 40.026 38.000 -0.004 0.000 1.236 54 I HN 0.924 nan 8.210 nan 0.000 0.429 55 A N 4.655 127.567 122.820 0.153 0.000 2.328 55 A HA 0.731 5.051 4.320 0.000 0.000 0.284 55 A C -0.110 177.505 177.584 0.051 0.000 1.160 55 A CA -0.290 51.825 52.037 0.131 0.000 0.818 55 A CB 0.757 19.835 19.000 0.131 0.000 1.087 55 A HN 1.189 nan 8.150 nan 0.000 0.504 56 V N 0.578 120.516 119.914 0.040 0.000 3.141 56 V HA 0.782 4.902 4.120 0.000 0.000 0.312 56 V C -0.573 175.494 176.094 -0.046 0.000 1.157 56 V CA -1.311 60.984 62.300 -0.008 0.000 1.041 56 V CB 1.897 33.731 31.823 0.018 0.000 1.071 56 V HN 0.870 nan 8.190 nan 0.000 0.441 57 R N 1.641 122.066 120.500 -0.125 0.000 2.338 57 R HA 0.488 4.828 4.340 0.000 0.000 0.317 57 R C -0.789 175.464 176.300 -0.079 0.000 0.968 57 R CA -0.480 55.478 56.100 -0.237 0.000 0.849 57 R CB 1.934 31.748 30.300 -0.810 0.000 1.128 57 R HN 0.902 nan 8.270 nan 0.000 0.448 58 Q N 3.514 123.307 119.800 -0.011 0.000 2.322 58 Q HA 0.188 4.528 4.340 0.000 0.000 0.256 58 Q C -1.414 174.549 176.000 -0.062 0.000 0.960 58 Q CA -0.359 55.460 55.803 0.026 0.000 0.934 58 Q CB 0.632 29.404 28.738 0.055 0.000 1.200 58 Q HN 0.521 nan 8.270 nan 0.000 0.435 59 Y N 2.702 123.068 120.300 0.110 0.000 2.331 59 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 59 Y C -0.504 175.439 175.900 0.072 0.000 0.992 59 Y CA -0.655 57.510 58.100 0.110 0.000 1.121 59 Y CB 1.595 40.102 38.460 0.079 0.000 1.184 59 Y HN 0.657 nan 8.280 nan 0.000 0.469 60 D N 0.665 121.180 120.400 0.193 0.000 2.326 60 D HA 0.304 4.944 4.640 0.000 0.000 0.251 60 D C -0.610 175.759 176.300 0.114 0.000 1.023 60 D CA -0.843 53.230 54.000 0.122 0.000 0.966 60 D CB 0.896 41.743 40.800 0.079 0.000 1.156 60 D HN 0.460 nan 8.370 nan 0.000 0.494 61 Q N 0.441 120.289 119.800 0.079 0.000 2.439 61 Q HA -0.173 4.167 4.340 0.000 0.000 0.325 61 Q C -1.433 174.606 176.000 0.065 0.000 1.372 61 Q CA 0.439 56.279 55.803 0.062 0.000 0.909 61 Q CB -0.880 27.890 28.738 0.054 0.000 1.167 61 Q HN 0.320 nan 8.270 nan 0.000 0.418 62 I N 1.670 122.278 120.570 0.064 0.000 2.359 62 I HA 0.292 4.462 4.170 0.000 0.000 0.294 62 I C 0.258 176.391 176.117 0.026 0.000 0.987 62 I CA -0.987 60.340 61.300 0.044 0.000 1.225 62 I CB 1.155 39.180 38.000 0.041 0.000 1.366 62 I HN 0.407 nan 8.210 nan 0.000 0.466 63 L N 8.199 129.431 121.223 0.014 0.000 2.331 63 L HA 0.496 4.836 4.340 0.000 0.000 0.278 63 L C -0.560 176.314 176.870 0.006 0.000 1.106 63 L CA 0.408 55.255 54.840 0.012 0.000 0.824 63 L CB 0.622 42.687 42.059 0.010 0.000 1.142 63 L HN 0.540 nan 8.230 nan 0.000 0.443 64 I N 3.911 124.488 120.570 0.013 0.000 2.647 64 I HA 0.410 4.580 4.170 0.000 0.000 0.295 64 I C -1.140 174.990 176.117 0.022 0.000 1.078 64 I CA -0.524 60.782 61.300 0.011 0.000 1.048 64 I CB 1.919 39.924 38.000 0.009 0.000 1.239 64 I HN 0.745 nan 8.210 nan 0.000 0.421 65 E N 7.447 127.660 120.200 0.021 0.000 2.114 65 E HA 0.498 4.848 4.350 0.000 0.000 0.266 65 E C -1.476 175.149 176.600 0.043 0.000 0.896 65 E CA -0.544 55.877 56.400 0.035 0.000 0.750 65 E CB 1.204 30.919 29.700 0.025 0.000 1.121 65 E HN 0.487 nan 8.360 nan 0.000 0.413 66 I N 4.233 124.841 120.570 0.065 0.000 2.355 66 I HA 0.173 4.343 4.170 0.000 0.000 0.288 66 I C 0.107 176.284 176.117 0.100 0.000 0.999 66 I CA -0.749 60.583 61.300 0.053 0.000 1.163 66 I CB 1.517 39.530 38.000 0.021 0.000 1.316 66 I HN 0.730 nan 8.210 nan 0.000 0.454 67 C N 6.143 125.494 119.300 0.085 0.000 3.989 67 C HA -0.192 4.268 4.460 0.000 0.000 0.297 67 C C 1.635 176.770 174.990 0.240 0.000 1.435 67 C CA 0.855 59.947 59.018 0.124 0.000 2.040 67 C CB -2.372 25.418 27.740 0.083 0.000 1.308 67 C HN 1.332 nan 8.230 nan 0.000 0.704 68 G N 0.151 109.038 108.800 0.144 0.000 2.162 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 68 G C -0.331 174.556 174.900 -0.022 0.000 0.976 68 G CA 0.790 45.921 45.100 0.052 0.000 0.655 68 G HN 1.045 nan 8.290 nan 0.000 0.533 69 H N 0.359 119.432 119.070 0.004 0.000 2.481 69 H HA 0.597 5.154 4.556 0.000 0.000 0.333 69 H C 0.321 175.651 175.328 0.004 0.000 1.066 69 H CA -0.483 55.568 56.048 0.005 0.000 1.209 69 H CB 1.102 30.868 29.762 0.006 0.000 1.445 69 H HN 0.248 nan 8.280 nan 0.000 0.488 70 K N 1.800 122.256 120.400 0.092 0.000 2.218 70 K HA 0.711 5.031 4.320 0.000 0.000 0.276 70 K C -0.504 176.134 176.600 0.063 0.000 1.022 70 K CA -0.528 55.794 56.287 0.058 0.000 0.946 70 K CB 1.167 33.684 32.500 0.029 0.000 1.000 70 K HN 0.678 nan 8.250 nan 0.000 0.468 71 A N 3.100 125.948 122.820 0.046 0.000 2.549 71 A HA 0.634 4.955 4.320 0.000 0.000 0.297 71 A C -1.214 176.388 177.584 0.030 0.000 1.061 71 A CA -0.741 51.319 52.037 0.038 0.000 0.690 71 A CB 0.964 19.985 19.000 0.036 0.000 1.287 71 A HN 0.667 nan 8.150 nan 0.000 0.402 72 I N 1.164 121.751 120.570 0.029 0.000 2.474 72 I HA 0.713 4.884 4.170 0.000 0.000 0.294 72 I C 0.596 176.732 176.117 0.032 0.000 1.005 72 I CA -0.013 61.305 61.300 0.029 0.000 1.113 72 I CB 2.342 40.359 38.000 0.028 0.000 1.289 72 I HN 0.996 nan 8.210 nan 0.000 0.436 73 G N 2.982 111.805 108.800 0.038 0.000 2.428 73 G HA2 0.257 4.217 3.960 0.000 0.000 0.304 73 G HA3 0.257 4.217 3.960 0.000 0.000 0.304 73 G C -1.347 173.586 174.900 0.056 0.000 1.303 73 G CA -0.527 44.598 45.100 0.041 0.000 0.825 73 G HN 0.325 nan 8.290 nan 0.000 0.484 74 T N 0.542 115.130 114.554 0.057 0.000 2.814 74 T HA 0.485 4.835 4.350 0.000 0.000 0.297 74 T C -0.160 174.587 174.700 0.078 0.000 0.956 74 T CA 0.068 62.214 62.100 0.076 0.000 1.123 74 T CB 1.132 70.040 68.868 0.065 0.000 0.902 74 T HN 0.503 nan 8.240 nan 0.000 0.528 75 V N 5.734 125.715 119.914 0.111 0.000 2.448 75 V HA 0.410 4.530 4.120 0.000 0.000 0.295 75 V C -0.079 176.104 176.094 0.149 0.000 1.025 75 V CA -0.875 61.483 62.300 0.097 0.000 0.859 75 V CB 1.523 33.381 31.823 0.058 0.000 0.988 75 V HN 0.724 nan 8.190 nan 0.000 0.431 76 L N 5.447 126.730 121.223 0.100 0.000 2.312 76 L HA 0.659 4.999 4.340 0.000 0.000 0.281 76 L C -0.586 176.331 176.870 0.078 0.000 1.070 76 L CA -0.715 54.184 54.840 0.099 0.000 0.805 76 L CB 1.625 43.721 42.059 0.061 0.000 1.174 76 L HN 0.316 nan 8.230 nan 0.000 0.434 77 V N 2.085 122.051 119.914 0.086 0.000 2.444 77 V HA 0.931 5.051 4.120 0.000 0.000 0.294 77 V C 0.361 176.441 176.094 -0.023 0.000 1.022 77 V CA -0.230 62.086 62.300 0.028 0.000 0.850 77 V CB 1.234 33.082 31.823 0.042 0.000 0.992 77 V HN 1.034 nan 8.190 nan 0.000 0.426 78 G N 5.181 113.964 108.800 -0.028 0.000 2.341 78 G HA2 0.437 4.398 3.960 0.000 0.000 0.299 78 G HA3 0.437 4.398 3.960 0.000 0.000 0.299 78 G C -3.168 171.714 174.900 -0.030 0.000 1.274 78 G CA -0.494 44.584 45.100 -0.037 0.000 0.853 78 G HN 0.390 nan 8.290 nan 0.000 0.493 79 P HA 0.214 nan 4.420 nan 0.000 0.220 79 P C 0.090 177.373 177.300 -0.028 0.000 1.806 79 P CA 0.258 63.339 63.100 -0.031 0.000 0.976 79 P CB 0.031 31.708 31.700 -0.037 0.000 1.952 80 T N 2.180 116.721 114.554 -0.021 0.000 2.889 80 T HA 0.297 4.647 4.350 0.000 0.000 0.291 80 T C -1.133 173.555 174.700 -0.019 0.000 0.995 80 T CA -1.913 60.176 62.100 -0.018 0.000 1.092 80 T CB 0.710 69.572 68.868 -0.011 0.000 0.954 80 T HN 0.091 nan 8.240 nan 0.000 0.506 81 P HA 0.168 nan 4.420 nan 0.000 0.236 81 P C -0.231 177.060 177.300 -0.014 0.000 1.177 81 P CA 0.204 63.293 63.100 -0.017 0.000 0.773 81 P CB 0.324 32.013 31.700 -0.018 0.000 0.878 82 V N 0.944 120.850 119.914 -0.013 0.000 2.760 82 V HA 0.234 4.354 4.120 0.000 0.000 0.309 82 V C -0.248 175.840 176.094 -0.010 0.000 1.077 82 V CA -0.989 61.305 62.300 -0.010 0.000 0.910 82 V CB 2.127 33.945 31.823 -0.009 0.000 1.008 82 V HN -0.065 nan 8.190 nan 0.000 0.424 83 N N 4.473 123.167 118.700 -0.010 0.000 2.483 83 N HA 0.316 5.056 4.740 0.000 0.000 0.264 83 N C -0.813 174.693 175.510 -0.006 0.000 1.197 83 N CA 0.046 53.091 53.050 -0.009 0.000 0.927 83 N CB 1.064 39.544 38.487 -0.011 0.000 1.065 83 N HN 0.436 nan 8.380 nan 0.000 0.461 84 I N 3.769 124.337 120.570 -0.004 0.000 2.410 84 I HA 0.285 4.455 4.170 0.000 0.000 0.286 84 I C -0.223 175.894 176.117 -0.000 0.000 1.009 84 I CA -0.629 60.669 61.300 -0.002 0.000 1.111 84 I CB 1.541 39.541 38.000 -0.000 0.000 1.262 84 I HN 0.169 nan 8.210 nan 0.000 0.443 85 I N 5.734 126.302 120.570 -0.002 0.000 2.297 85 I HA 0.363 4.533 4.170 0.000 0.000 0.291 85 I C 0.963 177.079 176.117 -0.001 0.000 1.033 85 I CA -0.028 61.272 61.300 -0.001 0.000 1.253 85 I CB 0.643 38.640 38.000 -0.005 0.000 1.396 85 I HN 0.570 nan 8.210 nan 0.000 0.476 86 G N 5.867 114.669 108.800 0.003 0.000 2.532 86 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 86 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 86 G C 0.881 175.783 174.900 0.003 0.000 1.349 86 G CA -0.496 44.607 45.100 0.004 0.000 1.038 86 G HN 0.553 nan 8.290 nan 0.000 0.518 87 R N 0.107 120.610 120.500 0.004 0.000 2.115 87 R HA -0.113 4.227 4.340 0.000 0.000 0.230 87 R C 2.476 178.779 176.300 0.006 0.000 1.111 87 R CA 1.351 57.453 56.100 0.004 0.000 0.976 87 R CB -0.182 30.121 30.300 0.005 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.445 88 N N 1.298 120.004 118.700 0.010 0.000 2.149 88 N HA -0.205 4.535 4.740 0.000 0.000 0.188 88 N C 1.627 177.145 175.510 0.013 0.000 1.019 88 N CA 1.504 54.563 53.050 0.014 0.000 0.857 88 N CB -0.328 38.171 38.487 0.019 0.000 0.997 88 N HN 0.281 nan 8.380 nan 0.000 0.426 89 L N -0.332 120.898 121.223 0.011 0.000 2.202 89 L HA 0.173 4.513 4.340 0.000 0.000 0.205 89 L C 2.716 179.587 176.870 0.000 0.000 1.083 89 L CA 0.302 55.148 54.840 0.009 0.000 0.790 89 L CB -0.257 41.808 42.059 0.010 0.000 0.942 89 L HN 0.031 nan 8.230 nan 0.000 0.452 90 M N 0.046 119.643 119.600 -0.006 0.000 2.149 90 M HA -0.179 4.301 4.480 0.000 0.000 0.261 90 M C 2.435 178.726 176.300 -0.015 0.000 1.064 90 M CA 2.326 57.615 55.300 -0.017 0.000 1.102 90 M CB -0.645 31.945 32.600 -0.017 0.000 1.369 90 M HN 0.429 nan 8.290 nan 0.000 0.408 91 T N -2.168 112.383 114.554 -0.004 0.000 2.833 91 T HA -0.196 4.154 4.350 0.000 0.000 0.269 91 T C 1.638 176.340 174.700 0.003 0.000 1.054 91 T CA 1.244 63.344 62.100 -0.000 0.000 1.135 91 T CB -0.345 68.526 68.868 0.005 0.000 0.869 91 T HN 0.295 nan 8.240 nan 0.000 0.466 92 Q N 1.085 120.889 119.800 0.007 0.000 2.291 92 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 92 Q C 1.975 177.988 176.000 0.021 0.000 0.970 92 Q CA 0.991 56.804 55.803 0.016 0.000 0.876 92 Q CB -0.477 28.274 28.738 0.021 0.000 0.935 92 Q HN 0.949 nan 8.270 nan 0.000 0.455 93 I N -5.348 115.221 120.570 -0.002 0.000 3.941 93 I HA 0.462 4.632 4.170 0.000 0.000 0.335 93 I C 0.770 176.859 176.117 -0.046 0.000 1.402 93 I CA 0.261 61.547 61.300 -0.024 0.000 1.112 93 I CB 0.199 38.134 38.000 -0.110 0.000 1.043 93 I HN 0.069 nan 8.210 nan 0.000 0.395 94 G N 1.372 110.162 108.800 -0.017 0.000 2.221 94 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 94 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 94 G C 0.126 175.009 174.900 -0.029 0.000 1.041 94 G CA 0.106 45.199 45.100 -0.011 0.000 0.807 94 G HN 0.576 nan 8.290 nan 0.000 0.502 95 C N 2.100 121.377 119.300 -0.038 0.000 2.394 95 C HA 0.771 5.231 4.460 0.000 0.000 0.362 95 C C 1.216 176.196 174.990 -0.017 0.000 1.268 95 C CA 0.493 59.487 59.018 -0.040 0.000 1.828 95 C CB -0.687 27.023 27.740 -0.050 0.000 2.442 95 C HN 0.921 nan 8.230 nan 0.000 0.549 96 T N 4.541 119.090 114.554 -0.010 0.000 2.932 96 T HA 0.633 4.983 4.350 0.000 0.000 0.289 96 T C -0.632 174.078 174.700 0.017 0.000 1.039 96 T CA -0.780 61.322 62.100 0.004 0.000 1.024 96 T CB 1.058 69.927 68.868 0.003 0.000 1.090 96 T HN 0.560 nan 8.240 nan 0.000 0.496 97 L N 2.211 123.456 121.223 0.036 0.000 2.312 97 L HA 0.555 4.895 4.340 0.000 0.000 0.281 97 L C -0.386 176.545 176.870 0.101 0.000 1.070 97 L CA -0.756 54.129 54.840 0.074 0.000 0.805 97 L CB 0.995 43.114 42.059 0.099 0.000 1.174 97 L HN 0.772 nan 8.230 nan 0.000 0.434 98 N N 2.990 121.772 118.700 0.136 0.000 2.235 98 N HA 0.790 5.530 4.740 0.000 0.000 0.293 98 N C -1.175 174.482 175.510 0.246 0.000 1.083 98 N CA -0.518 52.593 53.050 0.103 0.000 0.801 98 N CB 2.250 40.758 38.487 0.036 0.000 1.559 98 N HN 0.444 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574