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 1ajx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 1.507 121.321 119.800 0.023 0.000 2.357 2 Q HA 0.605 4.947 4.340 0.003 0.000 0.266 2 Q C -1.116 174.896 176.000 0.020 0.000 1.021 2 Q CA -0.574 55.241 55.803 0.019 0.000 0.784 2 Q CB 0.832 29.584 28.738 0.023 0.000 1.243 2 Q HN 0.415 nan 8.270 nan 0.000 0.465 3 I N 4.266 124.841 120.570 0.008 0.000 2.312 3 I HA 0.224 4.396 4.170 0.003 0.000 0.290 3 I C 0.649 176.760 176.117 -0.011 0.000 1.008 3 I CA -0.664 60.640 61.300 0.007 0.000 1.226 3 I CB 1.540 39.539 38.000 -0.002 0.000 1.371 3 I HN 0.669 nan 8.210 nan 0.000 0.468 4 T N 4.147 118.705 114.554 0.006 0.000 2.860 4 T HA 0.385 4.737 4.350 0.003 0.000 0.299 4 T C 0.387 175.033 174.700 -0.089 0.000 1.045 4 T CA -0.467 61.603 62.100 -0.050 0.000 1.071 4 T CB 1.098 70.004 68.868 0.064 0.000 0.985 4 T HN 0.491 nan 8.240 nan 0.000 0.537 5 L N 0.696 121.769 121.223 -0.251 0.000 3.110 5 L HA 0.339 4.681 4.340 0.003 0.000 0.266 5 L C 1.013 177.779 176.870 -0.174 0.000 1.257 5 L CA -0.634 54.093 54.840 -0.188 0.000 1.038 5 L CB -0.245 41.687 42.059 -0.211 0.000 1.395 5 L HN 0.783 nan 8.230 nan 0.000 0.566 6 W N 0.600 121.894 121.300 -0.010 0.000 2.402 6 W HA -0.057 4.605 4.660 0.003 0.000 0.286 6 W C 1.100 177.613 176.519 -0.011 0.000 1.221 6 W CA 0.135 57.473 57.345 -0.010 0.000 1.257 6 W CB 0.165 29.621 29.460 -0.007 0.000 1.120 6 W HN 0.220 nan 8.180 nan 0.000 0.551 7 Q N -1.064 118.856 119.800 0.200 0.000 2.495 7 Q HA 0.383 4.725 4.340 0.003 0.000 0.283 7 Q C -0.346 175.686 176.000 0.054 0.000 1.097 7 Q CA -0.971 54.900 55.803 0.113 0.000 0.836 7 Q CB 1.026 29.825 28.738 0.102 0.000 1.426 7 Q HN -0.154 nan 8.270 nan 0.000 0.459 8 R N 2.071 122.591 120.500 0.034 0.000 2.522 8 R HA 0.122 4.464 4.340 0.003 0.000 0.284 8 R C -1.919 174.388 176.300 0.010 0.000 1.032 8 R CA -1.026 55.081 56.100 0.012 0.000 1.049 8 R CB 0.013 30.318 30.300 0.008 0.000 0.956 8 R HN 0.372 nan 8.270 nan 0.000 0.422 9 P HA 0.069 nan 4.420 nan 0.000 0.252 9 P C -0.789 176.509 177.300 -0.003 0.000 1.727 9 P CA 0.157 63.255 63.100 -0.003 0.000 1.134 9 P CB 0.182 31.873 31.700 -0.015 0.000 1.876 10 L N 3.529 124.755 121.223 0.004 0.000 2.334 10 L HA 0.545 4.886 4.340 0.003 0.000 0.277 10 L C 0.842 177.714 176.870 0.004 0.000 1.075 10 L CA -0.793 54.048 54.840 0.002 0.000 0.804 10 L CB 1.604 43.666 42.059 0.005 0.000 1.174 10 L HN 0.156 nan 8.230 nan 0.000 0.438 11 V N -0.987 118.928 119.914 0.001 0.000 3.159 11 V HA 0.613 4.735 4.120 0.003 0.000 0.308 11 V C -0.277 175.820 176.094 0.005 0.000 1.190 11 V CA -0.673 61.630 62.300 0.005 0.000 1.037 11 V CB 1.908 33.732 31.823 0.002 0.000 1.060 11 V HN 0.629 nan 8.190 nan 0.000 0.437 12 T N 3.568 118.127 114.554 0.010 0.000 2.845 12 T HA 0.753 5.105 4.350 0.003 0.000 0.288 12 T C -0.105 174.601 174.700 0.010 0.000 0.980 12 T CA 0.021 62.126 62.100 0.008 0.000 1.071 12 T CB 0.780 69.654 68.868 0.010 0.000 0.941 12 T HN 0.982 nan 8.240 nan 0.000 0.487 13 I N -0.541 120.031 120.570 0.004 0.000 2.892 13 I HA 0.734 4.906 4.170 0.003 0.000 0.306 13 I C -0.742 175.375 176.117 0.001 0.000 1.078 13 I CA -1.154 60.148 61.300 0.005 0.000 1.032 13 I CB 2.091 40.090 38.000 -0.002 0.000 1.229 13 I HN 0.205 nan 8.210 nan 0.000 0.435 14 K N 5.323 125.725 120.400 0.003 0.000 2.358 14 K HA 0.647 4.968 4.320 0.003 0.000 0.260 14 K C -1.853 174.742 176.600 -0.008 0.000 0.956 14 K CA -0.605 55.681 56.287 -0.002 0.000 0.834 14 K CB 2.006 34.507 32.500 0.002 0.000 1.102 14 K HN 0.865 nan 8.250 nan 0.000 0.431 15 I N 0.939 121.499 120.570 -0.017 0.000 2.692 15 I HA 0.295 4.467 4.170 0.003 0.000 0.293 15 I C 0.506 176.602 176.117 -0.035 0.000 1.200 15 I CA 0.191 61.475 61.300 -0.027 0.000 1.036 15 I CB 1.890 39.869 38.000 -0.035 0.000 1.258 15 I HN 0.800 nan 8.210 nan 0.000 0.421 16 G N 4.391 113.167 108.800 -0.040 0.000 2.233 16 G HA2 -0.130 3.832 3.960 0.003 0.000 0.270 16 G HA3 -0.130 3.832 3.960 0.003 0.000 0.270 16 G C 1.127 176.010 174.900 -0.029 0.000 1.011 16 G CA 0.685 45.759 45.100 -0.043 0.000 0.762 16 G HN 2.218 nan 8.290 nan 0.000 0.511 17 G N -2.057 106.730 108.800 -0.021 0.000 2.184 17 G HA2 -0.269 3.693 3.960 0.003 0.000 0.264 17 G HA3 -0.269 3.693 3.960 0.003 0.000 0.264 17 G C 0.271 175.163 174.900 -0.014 0.000 0.975 17 G CA 1.240 46.331 45.100 -0.014 0.000 0.642 17 G HN 1.164 nan 8.290 nan 0.000 0.536 18 Q N -0.393 119.395 119.800 -0.019 0.000 2.230 18 Q HA 0.713 5.055 4.340 0.003 0.000 0.253 18 Q C 0.327 176.318 176.000 -0.014 0.000 0.919 18 Q CA -0.652 55.141 55.803 -0.018 0.000 0.908 18 Q CB 1.691 30.415 28.738 -0.024 0.000 1.245 18 Q HN 0.312 nan 8.270 nan 0.000 0.437 19 L N 2.418 123.635 121.223 -0.011 0.000 2.312 19 L HA 0.505 4.847 4.340 0.003 0.000 0.281 19 L C -0.175 176.690 176.870 -0.009 0.000 1.070 19 L CA -0.192 54.643 54.840 -0.007 0.000 0.805 19 L CB 0.819 42.875 42.059 -0.004 0.000 1.174 19 L HN 0.529 nan 8.230 nan 0.000 0.434 20 K N 2.148 122.543 120.400 -0.008 0.000 2.533 20 K HA 0.405 4.727 4.320 0.003 0.000 0.272 20 K C -1.254 175.343 176.600 -0.007 0.000 0.985 20 K CA -0.890 55.391 56.287 -0.010 0.000 0.876 20 K CB 2.787 35.278 32.500 -0.015 0.000 1.452 20 K HN 0.444 nan 8.250 nan 0.000 0.439 21 E N 0.805 121.001 120.200 -0.007 0.000 2.175 21 E HA 0.564 4.915 4.350 0.003 0.000 0.278 21 E C -1.454 175.142 176.600 -0.007 0.000 0.969 21 E CA -0.481 55.916 56.400 -0.005 0.000 0.796 21 E CB 1.686 31.384 29.700 -0.003 0.000 1.104 21 E HN 0.610 nan 8.360 nan 0.000 0.395 22 A N 3.471 126.287 122.820 -0.007 0.000 2.556 22 A HA 0.522 4.844 4.320 0.003 0.000 0.294 22 A C -1.703 175.875 177.584 -0.010 0.000 1.091 22 A CA -0.730 51.301 52.037 -0.010 0.000 0.704 22 A CB 1.284 20.277 19.000 -0.011 0.000 1.300 22 A HN 0.503 nan 8.150 nan 0.000 0.406 23 L N 1.345 122.561 121.223 -0.012 0.000 2.289 23 L HA 0.543 4.884 4.340 0.003 0.000 0.285 23 L C -0.666 176.193 176.870 -0.018 0.000 1.049 23 L CA -0.286 54.546 54.840 -0.014 0.000 0.804 23 L CB 0.783 42.832 42.059 -0.015 0.000 1.195 23 L HN 0.582 nan 8.230 nan 0.000 0.428 24 L N 4.999 126.210 121.223 -0.020 0.000 2.385 24 L HA 0.265 4.606 4.340 0.003 0.000 0.281 24 L C -0.399 176.455 176.870 -0.026 0.000 1.106 24 L CA 0.009 54.834 54.840 -0.025 0.000 0.856 24 L CB 0.237 42.279 42.059 -0.028 0.000 1.186 24 L HN 0.580 nan 8.230 nan 0.000 0.453 25 D N 2.125 122.510 120.400 -0.026 0.000 2.454 25 D HA 0.105 4.747 4.640 0.003 0.000 0.247 25 D C 1.146 177.430 176.300 -0.026 0.000 1.129 25 D CA -0.347 53.637 54.000 -0.027 0.000 0.877 25 D CB 1.540 42.324 40.800 -0.026 0.000 1.082 25 D HN 0.589 nan 8.370 nan 0.000 0.537 26 T N -0.293 114.244 114.554 -0.027 0.000 3.035 26 T HA 0.033 4.385 4.350 0.003 0.000 0.268 26 T C 1.714 176.400 174.700 -0.023 0.000 1.109 26 T CA 0.751 62.837 62.100 -0.023 0.000 1.119 26 T CB 0.132 68.987 68.868 -0.022 0.000 0.900 26 T HN 0.283 nan 8.240 nan 0.000 0.503 27 G N 0.887 109.670 108.800 -0.028 0.000 2.712 27 G HA2 0.447 4.409 3.960 0.003 0.000 0.212 27 G HA3 0.447 4.409 3.960 0.003 0.000 0.212 27 G C 0.595 175.479 174.900 -0.028 0.000 1.142 27 G CA 0.060 45.142 45.100 -0.029 0.000 0.789 27 G HN 0.810 nan 8.290 nan 0.000 0.535 28 A N 0.751 123.555 122.820 -0.027 0.000 2.309 28 A HA 0.470 4.792 4.320 0.003 0.000 0.290 28 A C 0.836 178.410 177.584 -0.017 0.000 1.206 28 A CA -0.368 51.654 52.037 -0.025 0.000 0.850 28 A CB 0.556 19.541 19.000 -0.025 0.000 1.118 28 A HN 0.089 nan 8.150 nan 0.000 0.523 29 D N 1.072 121.464 120.400 -0.014 0.000 2.144 29 D HA -0.054 4.588 4.640 0.003 0.000 0.200 29 D C 0.089 176.389 176.300 0.000 0.000 0.978 29 D CA 1.474 55.471 54.000 -0.005 0.000 0.833 29 D CB 0.205 41.005 40.800 0.000 0.000 0.961 29 D HN 0.644 nan 8.370 nan 0.000 0.470 30 D N -0.336 120.064 120.400 -0.000 0.000 2.374 30 D HA 0.250 4.892 4.640 0.003 0.000 0.239 30 D C -0.264 176.038 176.300 0.003 0.000 0.991 30 D CA -0.314 53.691 54.000 0.007 0.000 0.960 30 D CB 1.655 42.464 40.800 0.015 0.000 1.284 30 D HN -0.245 nan 8.370 nan 0.000 0.512 31 T N 0.503 115.062 114.554 0.009 0.000 2.799 31 T HA 0.391 4.743 4.350 0.003 0.000 0.286 31 T C -0.447 174.258 174.700 0.008 0.000 0.973 31 T CA -0.471 61.632 62.100 0.005 0.000 1.035 31 T CB 1.147 70.019 68.868 0.008 0.000 0.932 31 T HN 0.150 nan 8.240 nan 0.000 0.469 32 V N 6.303 126.217 119.914 -0.001 0.000 2.569 32 V HA 0.648 4.770 4.120 0.003 0.000 0.301 32 V C -1.334 174.754 176.094 -0.009 0.000 1.044 32 V CA -0.717 61.582 62.300 -0.001 0.000 0.874 32 V CB 0.995 32.814 31.823 -0.005 0.000 1.002 32 V HN 0.777 nan 8.190 nan 0.000 0.424 33 L N 5.407 126.624 121.223 -0.011 0.000 2.319 33 L HA 0.650 4.992 4.340 0.003 0.000 0.267 33 L C 0.386 177.242 176.870 -0.025 0.000 1.011 33 L CA -0.860 53.968 54.840 -0.021 0.000 0.818 33 L CB 1.999 44.041 42.059 -0.030 0.000 1.316 33 L HN 0.801 nan 8.230 nan 0.000 0.432 34 E N 0.491 120.675 120.200 -0.027 0.000 2.392 34 E HA 0.021 4.373 4.350 0.003 0.000 0.256 34 E C -0.511 176.067 176.600 -0.036 0.000 1.145 34 E CA -0.714 55.669 56.400 -0.028 0.000 0.929 34 E CB 0.720 30.405 29.700 -0.024 0.000 0.998 34 E HN 0.387 nan 8.360 nan 0.000 0.442 35 E N 1.357 121.535 120.200 -0.038 0.000 2.820 35 E HA -0.057 4.295 4.350 0.003 0.000 0.251 35 E C -0.351 176.219 176.600 -0.049 0.000 0.944 35 E CA 1.000 57.373 56.400 -0.046 0.000 0.955 35 E CB -0.067 29.608 29.700 -0.041 0.000 0.904 35 E HN 0.538 nan 8.360 nan 0.000 0.513 36 M N 1.010 120.572 119.600 -0.064 0.000 2.833 36 M HA 0.455 4.937 4.480 0.003 0.000 0.270 36 M C -1.267 174.979 176.300 -0.090 0.000 1.209 36 M CA -0.929 54.329 55.300 -0.070 0.000 0.826 36 M CB 1.692 34.245 32.600 -0.078 0.000 1.657 36 M HN 0.282 nan 8.290 nan 0.000 0.492 37 S N 1.335 116.984 115.700 -0.084 0.000 2.454 37 S HA 0.857 5.329 4.470 0.003 0.000 0.306 37 S C -0.985 173.522 174.600 -0.155 0.000 1.100 37 S CA -0.712 57.437 58.200 -0.085 0.000 1.087 37 S CB 1.338 64.528 63.200 -0.017 0.000 1.019 37 S HN 0.726 nan 8.310 nan 0.000 0.480 38 L N 2.830 123.880 121.223 -0.289 0.000 2.323 38 L HA 0.687 5.029 4.340 0.003 0.000 0.265 38 L C -2.242 174.554 176.870 -0.124 0.000 1.012 38 L CA -2.416 52.202 54.840 -0.371 0.000 0.820 38 L CB 2.363 43.904 42.059 -0.863 0.000 1.334 38 L HN 0.559 nan 8.230 nan 0.000 0.427 39 P HA 0.513 nan 4.420 nan 0.000 0.285 39 P C -0.412 177.027 177.300 0.232 0.000 1.259 39 P CA 0.041 63.208 63.100 0.111 0.000 0.794 39 P CB 1.740 33.473 31.700 0.054 0.000 0.940 40 G N 1.602 110.574 108.800 0.288 0.000 2.353 40 G HA2 0.026 3.988 3.960 0.003 0.000 0.424 40 G HA3 0.026 3.988 3.960 0.003 0.000 0.424 40 G C -1.255 173.803 174.900 0.263 0.000 1.320 40 G CA -0.970 44.298 45.100 0.280 0.000 0.995 40 G HN 0.532 nan 8.290 nan 0.000 0.580 41 R N -0.016 120.551 120.500 0.113 0.000 2.459 41 R HA 0.563 4.904 4.340 0.003 0.000 0.281 41 R C 0.019 176.258 176.300 -0.102 0.000 1.050 41 R CA -0.265 55.798 56.100 -0.061 0.000 1.055 41 R CB 0.818 31.062 30.300 -0.093 0.000 1.045 41 R HN 0.767 nan 8.270 nan 0.000 0.495 42 W N 1.282 122.403 121.300 -0.298 0.000 3.029 42 W HA 0.562 5.224 4.660 0.003 0.000 0.339 42 W C -1.005 175.361 176.519 -0.255 0.000 1.198 42 W CA -0.888 56.163 57.345 -0.490 0.000 1.148 42 W CB 1.263 30.112 29.460 -1.019 0.000 1.451 42 W HN 0.105 nan 8.180 nan 0.000 0.564 43 K N 1.824 122.333 120.400 0.182 0.000 2.324 43 K HA 0.477 4.799 4.320 0.003 0.000 0.253 43 K C -2.615 174.193 176.600 0.347 0.000 0.932 43 K CA -1.875 54.483 56.287 0.119 0.000 0.799 43 K CB 2.837 35.361 32.500 0.040 0.000 1.154 43 K HN 0.056 nan 8.250 nan 0.000 0.425 44 P HA 0.238 nan 4.420 nan 0.000 0.275 44 P C -1.182 176.202 177.300 0.140 0.000 1.228 44 P CA -0.182 63.086 63.100 0.281 0.000 0.786 44 P CB 0.802 32.648 31.700 0.243 0.000 0.927 45 K N 1.779 122.243 120.400 0.107 0.000 2.551 45 K HA 0.669 4.991 4.320 0.003 0.000 0.269 45 K C -1.630 175.025 176.600 0.093 0.000 0.949 45 K CA -0.892 55.447 56.287 0.088 0.000 0.849 45 K CB 1.537 34.086 32.500 0.082 0.000 1.411 45 K HN 0.255 nan 8.250 nan 0.000 0.432 46 M N 5.020 124.691 119.600 0.117 0.000 2.243 46 M HA 0.498 4.980 4.480 0.003 0.000 0.324 46 M C -1.150 175.320 176.300 0.284 0.000 1.031 46 M CA -0.771 54.642 55.300 0.188 0.000 0.949 46 M CB 1.230 33.922 32.600 0.154 0.000 1.615 46 M HN 0.497 nan 8.290 nan 0.000 0.430 47 I N 1.304 122.013 120.570 0.232 0.000 2.569 47 I HA 1.000 5.172 4.170 0.003 0.000 0.296 47 I C -0.314 175.695 176.117 -0.180 0.000 1.028 47 I CA -0.764 60.593 61.300 0.095 0.000 1.082 47 I CB 1.828 39.835 38.000 0.011 0.000 1.264 47 I HN 0.714 nan 8.210 nan 0.000 0.429 48 G N 2.234 110.611 108.800 -0.704 0.000 2.498 48 G HA2 0.816 4.778 3.960 0.003 0.000 0.312 48 G HA3 0.816 4.778 3.960 0.003 0.000 0.312 48 G C -0.700 173.803 174.900 -0.662 0.000 1.230 48 G CA -0.524 43.758 45.100 -1.363 0.000 0.968 48 G HN 1.134 nan 8.290 nan 0.000 0.481 49 G N -0.846 107.669 108.800 -0.476 0.000 2.772 49 G HA2 0.428 4.390 3.960 0.003 0.000 0.284 49 G HA3 0.428 4.390 3.960 0.003 0.000 0.284 49 G C -0.756 174.037 174.900 -0.179 0.000 1.217 49 G CA -0.858 44.088 45.100 -0.257 0.000 0.831 49 G HN 0.630 nan 8.290 nan 0.000 0.523 50 I N 2.024 122.527 120.570 -0.111 0.000 2.668 50 I HA 0.270 4.442 4.170 0.003 0.000 0.285 50 I C 1.580 177.658 176.117 -0.065 0.000 1.168 50 I CA 2.255 63.512 61.300 -0.071 0.000 1.424 50 I CB 0.279 38.248 38.000 -0.052 0.000 1.377 50 I HN 1.315 nan 8.210 nan 0.000 0.560 51 G N 4.114 112.888 108.800 -0.044 0.000 2.195 51 G HA2 -0.062 3.900 3.960 0.003 0.000 0.224 51 G HA3 -0.062 3.900 3.960 0.003 0.000 0.224 51 G C 0.531 175.423 174.900 -0.013 0.000 0.990 51 G CA -0.043 45.042 45.100 -0.025 0.000 0.639 51 G HN 1.505 nan 8.290 nan 0.000 0.514 52 G N -1.307 107.466 108.800 -0.045 0.000 2.396 52 G HA2 0.356 4.318 3.960 0.003 0.000 0.254 52 G HA3 0.356 4.318 3.960 0.003 0.000 0.254 52 G C -0.492 174.348 174.900 -0.100 0.000 1.248 52 G CA -0.147 44.969 45.100 0.025 0.000 1.033 52 G HN 1.123 nan 8.290 nan 0.000 0.502 53 F N 0.601 120.551 119.950 0.000 0.000 2.483 53 F HA 0.822 5.349 4.527 -0.000 0.000 0.329 53 F C 1.055 176.855 175.800 -0.000 0.000 1.064 53 F CA -0.278 57.722 58.000 0.001 0.000 0.986 53 F CB 1.773 40.775 39.000 0.003 0.000 1.218 53 F HN 0.647 nan 8.300 nan 0.000 0.484 54 I N -0.504 120.164 120.570 0.164 0.000 2.730 54 I HA 0.621 4.793 4.170 0.003 0.000 0.298 54 I C -1.181 174.998 176.117 0.104 0.000 1.089 54 I CA -1.253 60.105 61.300 0.097 0.000 1.041 54 I CB 2.190 40.209 38.000 0.032 0.000 1.235 54 I HN 0.434 nan 8.210 nan 0.000 0.423 55 K N 4.483 124.923 120.400 0.068 0.000 2.172 55 K HA 0.704 5.026 4.320 0.003 0.000 0.276 55 K C -0.861 175.748 176.600 0.014 0.000 1.013 55 K CA -0.444 55.874 56.287 0.052 0.000 0.913 55 K CB 1.430 33.953 32.500 0.040 0.000 1.055 55 K HN 0.689 nan 8.250 nan 0.000 0.461 56 V N 0.539 120.460 119.914 0.012 0.000 3.130 56 V HA 0.645 4.767 4.120 0.003 0.000 0.310 56 V C -0.992 175.067 176.094 -0.060 0.000 1.158 56 V CA -1.293 60.991 62.300 -0.026 0.000 1.029 56 V CB 1.858 33.685 31.823 0.007 0.000 1.057 56 V HN 0.772 nan 8.190 nan 0.000 0.436 57 R N 1.424 121.839 120.500 -0.142 0.000 2.294 57 R HA 0.507 4.849 4.340 0.003 0.000 0.319 57 R C -0.635 175.646 176.300 -0.032 0.000 0.984 57 R CA -0.443 55.510 56.100 -0.245 0.000 0.861 57 R CB 1.771 31.589 30.300 -0.804 0.000 1.104 57 R HN 0.869 nan 8.270 nan 0.000 0.451 58 Q N 3.356 123.179 119.800 0.039 0.000 2.303 58 Q HA 0.202 4.544 4.340 0.003 0.000 0.257 58 Q C -1.410 174.615 176.000 0.042 0.000 0.941 58 Q CA -0.409 55.444 55.803 0.084 0.000 0.931 58 Q CB 0.732 29.521 28.738 0.085 0.000 1.215 58 Q HN 0.528 nan 8.270 nan 0.000 0.437 59 Y N 2.330 122.691 120.300 0.103 0.000 2.352 59 Y HA 0.316 4.868 4.550 0.003 0.000 0.339 59 Y C -0.212 175.730 175.900 0.071 0.000 0.992 59 Y CA -0.722 57.442 58.100 0.107 0.000 1.100 59 Y CB 1.593 40.103 38.460 0.083 0.000 1.192 59 Y HN 0.586 nan 8.280 nan 0.000 0.458 60 D N 1.835 122.365 120.400 0.217 0.000 2.268 60 D HA 0.238 4.880 4.640 0.003 0.000 0.249 60 D C -0.364 176.006 176.300 0.118 0.000 1.008 60 D CA -0.471 53.608 54.000 0.132 0.000 0.939 60 D CB 1.567 42.420 40.800 0.088 0.000 1.170 60 D HN 0.468 nan 8.370 nan 0.000 0.468 61 Q N -0.176 119.673 119.800 0.081 0.000 2.470 61 Q HA -0.140 4.202 4.340 0.003 0.000 0.294 61 Q C -1.117 174.919 176.000 0.060 0.000 1.356 61 Q CA 0.405 56.246 55.803 0.062 0.000 0.805 61 Q CB -0.936 27.837 28.738 0.058 0.000 1.157 61 Q HN 0.335 nan 8.270 nan 0.000 0.431 62 I N 0.525 121.129 120.570 0.056 0.000 2.428 62 I HA 0.362 4.533 4.170 0.003 0.000 0.296 62 I C 0.508 176.637 176.117 0.019 0.000 0.985 62 I CA -0.923 60.395 61.300 0.031 0.000 1.260 62 I CB 1.195 39.205 38.000 0.016 0.000 1.389 62 I HN 0.314 nan 8.210 nan 0.000 0.484 63 L N 7.189 128.417 121.223 0.009 0.000 2.312 63 L HA 0.571 4.913 4.340 0.003 0.000 0.281 63 L C -0.658 176.214 176.870 0.003 0.000 1.070 63 L CA 0.150 54.996 54.840 0.010 0.000 0.805 63 L CB 0.597 42.662 42.059 0.010 0.000 1.174 63 L HN 0.380 nan 8.230 nan 0.000 0.434 64 I N 3.759 124.334 120.570 0.009 0.000 2.769 64 I HA 0.379 4.551 4.170 0.003 0.000 0.298 64 I C -0.907 175.221 176.117 0.019 0.000 1.128 64 I CA -0.724 60.580 61.300 0.007 0.000 1.031 64 I CB 2.332 40.335 38.000 0.004 0.000 1.235 64 I HN 0.593 nan 8.210 nan 0.000 0.423 65 E N 4.591 124.803 120.200 0.020 0.000 2.155 65 E HA 0.515 4.867 4.350 0.003 0.000 0.264 65 E C -1.372 175.253 176.600 0.041 0.000 0.886 65 E CA -0.585 55.837 56.400 0.036 0.000 0.752 65 E CB 1.645 31.361 29.700 0.027 0.000 1.133 65 E HN 0.339 nan 8.360 nan 0.000 0.414 66 I N 3.734 124.341 120.570 0.061 0.000 2.328 66 I HA 0.157 4.329 4.170 0.003 0.000 0.287 66 I C -0.036 176.147 176.117 0.110 0.000 1.012 66 I CA -0.362 60.967 61.300 0.048 0.000 1.195 66 I CB 1.165 39.164 38.000 -0.002 0.000 1.350 66 I HN 0.718 nan 8.210 nan 0.000 0.464 67 C N 5.655 125.011 119.300 0.092 0.000 4.235 67 C HA -0.153 4.309 4.460 0.003 0.000 0.301 67 C C 1.675 176.788 174.990 0.206 0.000 1.409 67 C CA 0.769 59.865 59.018 0.130 0.000 2.024 67 C CB -2.489 25.334 27.740 0.138 0.000 1.286 67 C HN 1.314 nan 8.230 nan 0.000 0.746 68 G N -1.119 107.758 108.800 0.127 0.000 2.205 68 G HA2 -0.245 3.717 3.960 0.003 0.000 0.261 68 G HA3 -0.245 3.717 3.960 0.003 0.000 0.261 68 G C -0.350 174.562 174.900 0.021 0.000 0.980 68 G CA 0.678 45.807 45.100 0.048 0.000 0.632 68 G HN 0.928 nan 8.290 nan 0.000 0.533 69 H N 0.750 119.821 119.070 0.001 0.000 2.556 69 H HA 0.672 5.230 4.556 0.003 0.000 0.310 69 H C 0.402 175.730 175.328 0.001 0.000 1.057 69 H CA -0.685 55.364 56.048 0.002 0.000 1.264 69 H CB 1.186 30.949 29.762 0.002 0.000 1.404 69 H HN 0.123 nan 8.280 nan 0.000 0.462 70 K N 1.670 122.131 120.400 0.102 0.000 2.355 70 K HA 0.595 4.916 4.320 0.003 0.000 0.270 70 K C -0.256 176.383 176.600 0.065 0.000 1.003 70 K CA -0.072 56.253 56.287 0.063 0.000 0.957 70 K CB 0.669 33.191 32.500 0.036 0.000 0.939 70 K HN 0.798 nan 8.250 nan 0.000 0.482 71 A N 2.232 125.078 122.820 0.043 0.000 2.574 71 A HA 0.707 5.028 4.320 0.003 0.000 0.297 71 A C -1.552 176.047 177.584 0.025 0.000 1.062 71 A CA -0.732 51.324 52.037 0.033 0.000 0.686 71 A CB 0.781 19.797 19.000 0.025 0.000 1.285 71 A HN 0.456 nan 8.150 nan 0.000 0.403 72 I N 0.649 121.233 120.570 0.024 0.000 2.509 72 I HA 0.830 5.002 4.170 0.003 0.000 0.293 72 I C 0.644 176.776 176.117 0.026 0.000 1.020 72 I CA 0.256 61.570 61.300 0.024 0.000 1.088 72 I CB 2.250 40.265 38.000 0.025 0.000 1.267 72 I HN 1.174 nan 8.210 nan 0.000 0.430 73 G N 2.323 111.141 108.800 0.031 0.000 2.342 73 G HA2 0.409 4.371 3.960 0.003 0.000 0.297 73 G HA3 0.409 4.371 3.960 0.003 0.000 0.297 73 G C -1.355 173.575 174.900 0.049 0.000 1.313 73 G CA -0.690 44.431 45.100 0.035 0.000 0.830 73 G HN 0.424 nan 8.290 nan 0.000 0.506 74 T N -0.085 114.501 114.554 0.053 0.000 2.907 74 T HA 0.530 4.882 4.350 0.003 0.000 0.298 74 T C -0.252 174.490 174.700 0.070 0.000 1.017 74 T CA 0.019 62.164 62.100 0.075 0.000 1.118 74 T CB 1.408 70.317 68.868 0.067 0.000 0.948 74 T HN 0.634 nan 8.240 nan 0.000 0.531 75 V N 4.116 124.090 119.914 0.100 0.000 2.686 75 V HA 0.423 4.544 4.120 0.003 0.000 0.306 75 V C -0.513 175.660 176.094 0.131 0.000 1.065 75 V CA -0.858 61.491 62.300 0.082 0.000 0.894 75 V CB 1.808 33.657 31.823 0.043 0.000 1.004 75 V HN 0.690 nan 8.190 nan 0.000 0.424 76 L N 5.043 126.318 121.223 0.086 0.000 2.309 76 L HA 0.713 5.055 4.340 0.003 0.000 0.282 76 L C -0.685 176.218 176.870 0.057 0.000 1.036 76 L CA -0.831 54.059 54.840 0.084 0.000 0.806 76 L CB 1.848 43.936 42.059 0.050 0.000 1.220 76 L HN 0.320 nan 8.230 nan 0.000 0.429 77 V N 2.161 122.111 119.914 0.060 0.000 2.444 77 V HA 0.913 5.035 4.120 0.003 0.000 0.294 77 V C 0.336 176.411 176.094 -0.032 0.000 1.022 77 V CA -0.196 62.111 62.300 0.010 0.000 0.850 77 V CB 1.316 33.153 31.823 0.022 0.000 0.992 77 V HN 1.008 nan 8.190 nan 0.000 0.426 78 G N 5.057 113.837 108.800 -0.034 0.000 2.490 78 G HA2 0.469 4.431 3.960 0.003 0.000 0.308 78 G HA3 0.469 4.431 3.960 0.003 0.000 0.308 78 G C -3.002 171.880 174.900 -0.031 0.000 1.286 78 G CA -0.494 44.582 45.100 -0.041 0.000 0.825 78 G HN 0.366 nan 8.290 nan 0.000 0.479 79 P HA 0.155 nan 4.420 nan 0.000 0.237 79 P C 0.405 177.695 177.300 -0.016 0.000 1.723 79 P CA 0.324 63.413 63.100 -0.019 0.000 0.882 79 P CB -0.330 31.363 31.700 -0.013 0.000 1.810 80 T N 1.874 116.417 114.554 -0.018 0.000 2.913 80 T HA 0.198 4.550 4.350 0.003 0.000 0.297 80 T C -0.827 173.862 174.700 -0.018 0.000 1.029 80 T CA -1.587 60.502 62.100 -0.019 0.000 1.104 80 T CB 0.497 69.353 68.868 -0.020 0.000 0.964 80 T HN 0.077 nan 8.240 nan 0.000 0.532 81 P HA 0.101 nan 4.420 nan 0.000 0.222 81 P C 0.272 177.563 177.300 -0.015 0.000 1.153 81 P CA 0.523 63.614 63.100 -0.016 0.000 0.798 81 P CB 0.199 31.890 31.700 -0.016 0.000 0.796 82 V N -0.282 119.622 119.914 -0.017 0.000 3.087 82 V HA 0.399 4.521 4.120 0.003 0.000 0.306 82 V C -1.382 174.702 176.094 -0.017 0.000 1.187 82 V CA -1.144 61.147 62.300 -0.016 0.000 0.999 82 V CB 2.159 33.974 31.823 -0.015 0.000 1.049 82 V HN -0.169 nan 8.190 nan 0.000 0.431 83 N N 4.428 123.118 118.700 -0.016 0.000 2.483 83 N HA 0.428 5.170 4.740 0.003 0.000 0.264 83 N C -0.723 174.777 175.510 -0.016 0.000 1.197 83 N CA 0.443 53.483 53.050 -0.016 0.000 0.927 83 N CB 0.800 39.278 38.487 -0.016 0.000 1.065 83 N HN 0.637 nan 8.380 nan 0.000 0.461 84 I N 2.944 123.504 120.570 -0.016 0.000 2.498 84 I HA 0.286 4.458 4.170 0.003 0.000 0.290 84 I C -0.422 175.687 176.117 -0.015 0.000 1.032 84 I CA -0.751 60.538 61.300 -0.017 0.000 1.073 84 I CB 1.882 39.870 38.000 -0.020 0.000 1.251 84 I HN 0.157 nan 8.210 nan 0.000 0.426 85 I N 5.391 125.952 120.570 -0.016 0.000 2.307 85 I HA 0.382 4.554 4.170 0.003 0.000 0.289 85 I C 0.790 176.898 176.117 -0.016 0.000 1.021 85 I CA 0.009 61.300 61.300 -0.015 0.000 1.224 85 I CB 0.548 38.538 38.000 -0.018 0.000 1.376 85 I HN 0.609 nan 8.210 nan 0.000 0.470 86 G N 5.634 114.427 108.800 -0.012 0.000 2.557 86 G HA2 0.403 4.365 3.960 0.003 0.000 0.302 86 G HA3 0.403 4.365 3.960 0.003 0.000 0.302 86 G C 0.874 175.768 174.900 -0.010 0.000 1.311 86 G CA -0.547 44.545 45.100 -0.012 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.121 120.615 120.500 -0.009 0.000 2.127 87 R HA -0.149 4.193 4.340 0.003 0.000 0.238 87 R C 2.372 178.670 176.300 -0.003 0.000 1.134 87 R CA 1.540 57.636 56.100 -0.007 0.000 0.975 87 R CB -0.164 30.133 30.300 -0.005 0.000 0.865 87 R HN 0.704 nan 8.270 nan 0.000 0.447 88 N N 1.153 119.854 118.700 0.002 0.000 2.223 88 N HA -0.183 4.559 4.740 0.003 0.000 0.185 88 N C 1.546 177.059 175.510 0.005 0.000 1.016 88 N CA 1.420 54.474 53.050 0.007 0.000 0.863 88 N CB -0.219 38.276 38.487 0.013 0.000 0.983 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.193 121.030 121.223 0.000 0.000 2.408 89 L HA 0.214 4.556 4.340 0.003 0.000 0.215 89 L C 2.363 179.223 176.870 -0.016 0.000 1.081 89 L CA 0.042 54.880 54.840 -0.003 0.000 0.840 89 L CB -0.129 41.928 42.059 -0.002 0.000 1.002 89 L HN -0.010 nan 8.230 nan 0.000 0.468 90 L N 0.071 121.281 121.223 -0.022 0.000 2.141 90 L HA -0.159 4.182 4.340 0.003 0.000 0.209 90 L C 2.814 179.665 176.870 -0.032 0.000 1.094 90 L CA 1.781 56.600 54.840 -0.035 0.000 0.763 90 L CB -0.992 41.047 42.059 -0.032 0.000 0.908 90 L HN 0.420 nan 8.230 nan 0.000 0.437 91 T N -3.542 111.002 114.554 -0.018 0.000 2.788 91 T HA -0.196 4.155 4.350 0.003 0.000 0.268 91 T C 1.838 176.532 174.700 -0.010 0.000 1.044 91 T CA 0.775 62.867 62.100 -0.012 0.000 1.139 91 T CB -0.241 68.625 68.868 -0.004 0.000 0.867 91 T HN 0.224 nan 8.240 nan 0.000 0.454 92 Q N 1.425 121.221 119.800 -0.006 0.000 2.291 92 Q HA 0.096 4.438 4.340 0.003 0.000 0.205 92 Q C 2.342 178.343 176.000 0.001 0.000 0.970 92 Q CA 1.038 56.843 55.803 0.003 0.000 0.876 92 Q CB -0.540 28.204 28.738 0.010 0.000 0.935 92 Q HN 0.924 nan 8.270 nan 0.000 0.455 93 I N -4.559 115.990 120.570 -0.034 0.000 3.875 93 I HA 0.401 4.573 4.170 0.003 0.000 0.329 93 I C 0.864 176.928 176.117 -0.087 0.000 1.295 93 I CA 0.484 61.735 61.300 -0.082 0.000 1.129 93 I CB 0.055 37.919 38.000 -0.228 0.000 1.008 93 I HN 0.088 nan 8.210 nan 0.000 0.413 94 G N 1.505 110.280 108.800 -0.042 0.000 2.147 94 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 94 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 94 G C 0.274 175.148 174.900 -0.043 0.000 1.005 94 G CA 0.071 45.155 45.100 -0.027 0.000 0.713 94 G HN 0.644 nan 8.290 nan 0.000 0.515 95 C N 2.246 121.510 119.300 -0.059 0.000 2.585 95 C HA 0.794 5.256 4.460 0.003 0.000 0.406 95 C C 1.195 176.169 174.990 -0.027 0.000 1.312 95 C CA 0.813 59.800 59.018 -0.053 0.000 1.924 95 C CB -0.386 27.313 27.740 -0.068 0.000 2.578 95 C HN 1.098 nan 8.230 nan 0.000 0.580 96 T N 4.649 119.193 114.554 -0.017 0.000 2.907 96 T HA 0.656 5.008 4.350 0.003 0.000 0.290 96 T C -0.964 173.741 174.700 0.008 0.000 1.066 96 T CA -0.915 61.183 62.100 -0.004 0.000 1.012 96 T CB 1.246 70.112 68.868 -0.003 0.000 1.184 96 T HN 0.472 nan 8.240 nan 0.000 0.522 97 L N 1.950 123.190 121.223 0.029 0.000 2.295 97 L HA 0.615 4.957 4.340 0.003 0.000 0.285 97 L C -0.749 176.180 176.870 0.099 0.000 1.035 97 L CA -0.477 54.402 54.840 0.064 0.000 0.806 97 L CB 0.932 43.045 42.059 0.091 0.000 1.214 97 L HN 0.827 nan 8.230 nan 0.000 0.426 98 N N 4.153 122.926 118.700 0.122 0.000 2.371 98 N HA 0.741 5.483 4.740 0.003 0.000 0.291 98 N C -1.203 174.437 175.510 0.217 0.000 1.053 98 N CA -0.451 52.659 53.050 0.099 0.000 0.870 98 N CB 1.891 40.396 38.487 0.030 0.000 1.503 98 N HN 0.382 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574