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 1k6v_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.825 120.637 119.800 0.020 0.000 2.322 2 Q HA 0.714 5.068 4.340 0.024 0.000 0.265 2 Q C -1.311 174.706 176.000 0.028 0.000 0.985 2 Q CA -0.556 55.260 55.803 0.022 0.000 0.849 2 Q CB 0.869 29.625 28.738 0.030 0.000 1.274 2 Q HN 0.391 nan 8.270 nan 0.000 0.449 3 I N 3.856 124.439 120.570 0.021 0.000 2.389 3 I HA 0.305 4.489 4.170 0.024 0.000 0.288 3 I C 0.329 176.462 176.117 0.028 0.000 0.999 3 I CA -0.811 60.505 61.300 0.026 0.000 1.129 3 I CB 1.920 39.925 38.000 0.009 0.000 1.288 3 I HN 0.706 nan 8.210 nan 0.000 0.444 4 T N 3.517 118.108 114.554 0.062 0.000 2.816 4 T HA 0.482 4.846 4.350 0.024 0.000 0.282 4 T C 0.434 175.120 174.700 -0.023 0.000 0.993 4 T CA -0.624 61.511 62.100 0.059 0.000 0.994 4 T CB 1.324 70.344 68.868 0.253 0.000 1.025 4 T HN 0.476 nan 8.240 nan 0.000 0.529 5 L N -0.129 120.964 121.223 -0.217 0.000 2.965 5 L HA 0.325 4.679 4.340 0.024 0.000 0.254 5 L C 0.860 177.552 176.870 -0.298 0.000 1.220 5 L CA -0.541 54.153 54.840 -0.243 0.000 1.023 5 L CB -0.247 41.651 42.059 -0.267 0.000 1.355 5 L HN 0.762 nan 8.230 nan 0.000 0.545 6 W N 0.931 122.225 121.300 -0.010 0.000 2.519 6 W HA -0.003 4.672 4.660 0.025 0.000 0.266 6 W C 0.936 177.449 176.519 -0.010 0.000 1.253 6 W CA 0.192 57.531 57.345 -0.010 0.000 1.274 6 W CB 0.113 29.568 29.460 -0.007 0.000 1.114 6 W HN -0.015 nan 8.180 nan 0.000 0.596 7 K N -0.363 120.134 120.400 0.162 0.000 2.395 7 K HA 0.383 4.717 4.320 0.024 0.000 0.247 7 K C -0.086 176.535 176.600 0.036 0.000 0.973 7 K CA -1.066 55.278 56.287 0.094 0.000 0.828 7 K CB 1.565 34.123 32.500 0.096 0.000 1.272 7 K HN -0.345 nan 8.250 nan 0.000 0.439 8 R N 2.281 122.794 120.500 0.021 0.000 2.538 8 R HA 0.023 4.377 4.340 0.024 0.000 0.282 8 R C -1.970 174.332 176.300 0.002 0.000 1.009 8 R CA -0.958 55.143 56.100 0.001 0.000 1.063 8 R CB -0.082 30.218 30.300 -0.000 0.000 0.945 8 R HN 0.338 nan 8.270 nan 0.000 0.414 9 P HA 0.054 nan 4.420 nan 0.000 0.249 9 P C -0.625 176.672 177.300 -0.006 0.000 1.737 9 P CA 0.275 63.370 63.100 -0.007 0.000 1.128 9 P CB 0.093 31.781 31.700 -0.020 0.000 1.942 10 L N 2.940 124.164 121.223 0.001 0.000 2.357 10 L HA 0.568 4.922 4.340 0.024 0.000 0.273 10 L C 0.821 177.693 176.870 0.003 0.000 1.080 10 L CA -0.838 54.002 54.840 0.000 0.000 0.803 10 L CB 1.683 43.744 42.059 0.003 0.000 1.174 10 L HN 0.120 nan 8.230 nan 0.000 0.443 11 V N -1.324 118.591 119.914 0.002 0.000 3.159 11 V HA 0.591 4.726 4.120 0.024 0.000 0.308 11 V C -0.372 175.726 176.094 0.006 0.000 1.190 11 V CA -0.656 61.647 62.300 0.006 0.000 1.037 11 V CB 1.905 33.730 31.823 0.004 0.000 1.060 11 V HN 0.637 nan 8.190 nan 0.000 0.437 12 T N 3.880 118.441 114.554 0.011 0.000 2.837 12 T HA 0.737 5.102 4.350 0.024 0.000 0.285 12 T C -0.080 174.627 174.700 0.011 0.000 0.984 12 T CA -0.026 62.079 62.100 0.009 0.000 1.049 12 T CB 0.695 69.570 68.868 0.010 0.000 0.947 12 T HN 0.968 nan 8.240 nan 0.000 0.472 13 I N 0.207 120.780 120.570 0.005 0.000 2.740 13 I HA 0.760 4.944 4.170 0.024 0.000 0.303 13 I C -0.551 175.566 176.117 -0.000 0.000 1.044 13 I CA -1.381 59.923 61.300 0.006 0.000 1.064 13 I CB 2.306 40.306 38.000 0.001 0.000 1.249 13 I HN 0.388 nan 8.210 nan 0.000 0.433 14 R N 5.174 125.674 120.500 0.000 0.000 2.439 14 R HA 0.734 5.089 4.340 0.024 0.000 0.310 14 R C -1.807 174.486 176.300 -0.011 0.000 0.955 14 R CA -0.619 55.477 56.100 -0.006 0.000 0.853 14 R CB 1.839 32.138 30.300 -0.002 0.000 1.171 14 R HN 0.919 nan 8.270 nan 0.000 0.449 15 I N 2.330 122.887 120.570 -0.021 0.000 2.802 15 I HA 0.381 4.565 4.170 0.024 0.000 0.298 15 I C 0.672 176.764 176.117 -0.042 0.000 1.176 15 I CA 0.014 61.295 61.300 -0.032 0.000 1.025 15 I CB 2.142 40.117 38.000 -0.042 0.000 1.243 15 I HN 0.856 nan 8.210 nan 0.000 0.424 16 G N 4.199 112.970 108.800 -0.047 0.000 2.244 16 G HA2 -0.204 3.770 3.960 0.024 0.000 0.274 16 G HA3 -0.204 3.770 3.960 0.024 0.000 0.274 16 G C 1.079 175.958 174.900 -0.034 0.000 1.002 16 G CA 0.662 45.731 45.100 -0.051 0.000 0.740 16 G HN 2.161 nan 8.290 nan 0.000 0.516 17 G N -1.759 107.025 108.800 -0.026 0.000 2.132 17 G HA2 -0.145 3.830 3.960 0.024 0.000 0.234 17 G HA3 -0.145 3.830 3.960 0.024 0.000 0.234 17 G C 0.027 174.916 174.900 -0.019 0.000 0.989 17 G CA 1.309 46.398 45.100 -0.019 0.000 0.676 17 G HN 1.527 nan 8.290 nan 0.000 0.522 18 Q N -0.530 119.256 119.800 -0.023 0.000 2.394 18 Q HA 0.748 5.102 4.340 0.024 0.000 0.273 18 Q C -0.297 175.691 176.000 -0.019 0.000 1.089 18 Q CA -1.056 54.734 55.803 -0.022 0.000 0.812 18 Q CB 1.380 30.102 28.738 -0.028 0.000 1.353 18 Q HN 0.277 nan 8.270 nan 0.000 0.438 19 L N 2.842 124.056 121.223 -0.015 0.000 2.334 19 L HA 0.584 4.938 4.340 0.024 0.000 0.277 19 L C -0.354 176.508 176.870 -0.013 0.000 1.075 19 L CA -0.299 54.535 54.840 -0.011 0.000 0.804 19 L CB 1.239 43.294 42.059 -0.007 0.000 1.174 19 L HN 0.633 nan 8.230 nan 0.000 0.438 20 K N 1.649 122.042 120.400 -0.011 0.000 2.555 20 K HA 0.372 4.706 4.320 0.024 0.000 0.279 20 K C -1.438 175.157 176.600 -0.008 0.000 0.986 20 K CA -0.890 55.390 56.287 -0.012 0.000 0.880 20 K CB 2.708 35.197 32.500 -0.018 0.000 1.474 20 K HN 0.450 nan 8.250 nan 0.000 0.433 21 E N 0.792 120.987 120.200 -0.008 0.000 2.191 21 E HA 0.633 4.997 4.350 0.024 0.000 0.278 21 E C -1.628 174.968 176.600 -0.008 0.000 0.972 21 E CA -0.619 55.777 56.400 -0.006 0.000 0.804 21 E CB 1.548 31.245 29.700 -0.004 0.000 1.110 21 E HN 0.620 nan 8.360 nan 0.000 0.394 22 A N 3.746 126.562 122.820 -0.007 0.000 2.556 22 A HA 0.540 4.875 4.320 0.024 0.000 0.294 22 A C -1.799 175.780 177.584 -0.009 0.000 1.091 22 A CA -0.774 51.258 52.037 -0.009 0.000 0.704 22 A CB 1.353 20.347 19.000 -0.009 0.000 1.300 22 A HN 0.569 nan 8.150 nan 0.000 0.406 23 L N 1.342 122.558 121.223 -0.012 0.000 2.275 23 L HA 0.559 4.913 4.340 0.024 0.000 0.288 23 L C -0.779 176.081 176.870 -0.017 0.000 1.046 23 L CA -0.287 54.545 54.840 -0.014 0.000 0.805 23 L CB 0.837 42.886 42.059 -0.017 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 L N 4.996 126.208 121.223 -0.019 0.000 2.385 24 L HA 0.253 4.607 4.340 0.024 0.000 0.281 24 L C -0.452 176.403 176.870 -0.025 0.000 1.106 24 L CA -0.011 54.816 54.840 -0.022 0.000 0.856 24 L CB 0.278 42.321 42.059 -0.025 0.000 1.186 24 L HN 0.599 nan 8.230 nan 0.000 0.453 25 D N 2.058 122.443 120.400 -0.024 0.000 2.464 25 D HA 0.096 4.751 4.640 0.024 0.000 0.243 25 D C 1.227 177.512 176.300 -0.025 0.000 1.104 25 D CA -0.381 53.603 54.000 -0.027 0.000 0.883 25 D CB 1.366 42.151 40.800 -0.026 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.338 114.200 114.554 -0.026 0.000 3.007 26 T HA 0.005 4.369 4.350 0.024 0.000 0.270 26 T C 1.692 176.379 174.700 -0.022 0.000 1.107 26 T CA 0.728 62.816 62.100 -0.021 0.000 1.118 26 T CB 0.077 68.934 68.868 -0.018 0.000 0.889 26 T HN 0.287 nan 8.240 nan 0.000 0.506 27 G N 0.626 109.409 108.800 -0.028 0.000 2.880 27 G HA2 0.492 4.467 3.960 0.024 0.000 0.209 27 G HA3 0.492 4.467 3.960 0.024 0.000 0.209 27 G C 0.479 175.361 174.900 -0.031 0.000 1.157 27 G CA 0.032 45.114 45.100 -0.030 0.000 0.779 27 G HN 0.810 nan 8.290 nan 0.000 0.539 28 A N 0.502 123.305 122.820 -0.028 0.000 2.274 28 A HA 0.516 4.850 4.320 0.024 0.000 0.309 28 A C 0.737 178.309 177.584 -0.020 0.000 1.226 28 A CA -0.471 51.549 52.037 -0.028 0.000 0.853 28 A CB 0.779 19.763 19.000 -0.027 0.000 1.146 28 A HN 0.069 nan 8.150 nan 0.000 0.518 29 D N 1.016 121.405 120.400 -0.019 0.000 2.123 29 D HA -0.045 4.609 4.640 0.024 0.000 0.200 29 D C 0.037 176.335 176.300 -0.003 0.000 0.976 29 D CA 1.431 55.426 54.000 -0.009 0.000 0.831 29 D CB 0.276 41.072 40.800 -0.007 0.000 0.974 29 D HN 0.632 nan 8.370 nan 0.000 0.469 30 D N -0.407 119.991 120.400 -0.004 0.000 2.525 30 D HA 0.278 4.932 4.640 0.024 0.000 0.249 30 D C -0.312 175.990 176.300 0.002 0.000 1.072 30 D CA -0.316 53.687 54.000 0.005 0.000 1.067 30 D CB 1.429 42.237 40.800 0.013 0.000 1.282 30 D HN -0.265 nan 8.370 nan 0.000 0.587 31 T N 0.446 115.007 114.554 0.011 0.000 2.771 31 T HA 0.447 4.811 4.350 0.024 0.000 0.281 31 T C -0.626 174.082 174.700 0.013 0.000 0.982 31 T CA -0.516 61.589 62.100 0.008 0.000 0.978 31 T CB 1.199 70.074 68.868 0.012 0.000 0.930 31 T HN 0.113 nan 8.240 nan 0.000 0.447 32 V N 6.158 126.074 119.914 0.003 0.000 2.623 32 V HA 0.655 4.789 4.120 0.024 0.000 0.304 32 V C -1.341 174.750 176.094 -0.005 0.000 1.054 32 V CA -0.766 61.536 62.300 0.004 0.000 0.882 32 V CB 1.208 33.029 31.823 -0.003 0.000 1.002 32 V HN 0.771 nan 8.190 nan 0.000 0.424 33 L N 4.437 125.656 121.223 -0.007 0.000 2.322 33 L HA 0.652 5.006 4.340 0.024 0.000 0.269 33 L C 0.279 177.134 176.870 -0.024 0.000 1.012 33 L CA -0.911 53.918 54.840 -0.019 0.000 0.815 33 L CB 1.922 43.964 42.059 -0.028 0.000 1.295 33 L HN 0.571 nan 8.230 nan 0.000 0.438 34 E N 0.425 120.608 120.200 -0.028 0.000 2.422 34 E HA -0.019 4.345 4.350 0.024 0.000 0.260 34 E C -0.418 176.158 176.600 -0.040 0.000 1.108 34 E CA -0.224 56.158 56.400 -0.030 0.000 0.943 34 E CB 0.454 30.138 29.700 -0.027 0.000 0.961 34 E HN 0.347 nan 8.360 nan 0.000 0.443 35 E N 2.461 122.635 120.200 -0.042 0.000 2.765 35 E HA -0.056 4.308 4.350 0.024 0.000 0.256 35 E C -0.680 175.885 176.600 -0.058 0.000 0.935 35 E CA 0.945 57.312 56.400 -0.054 0.000 0.954 35 E CB 0.017 29.688 29.700 -0.049 0.000 0.908 35 E HN 0.451 nan 8.360 nan 0.000 0.500 36 M N 2.154 121.709 119.600 -0.075 0.000 2.790 36 M HA 0.447 4.941 4.480 0.024 0.000 0.272 36 M C -1.485 174.752 176.300 -0.106 0.000 1.168 36 M CA -1.006 54.245 55.300 -0.081 0.000 0.829 36 M CB 1.371 33.919 32.600 -0.086 0.000 1.675 36 M HN 0.087 nan 8.290 nan 0.000 0.505 37 N N 1.893 120.536 118.700 -0.095 0.000 2.434 37 N HA 0.677 5.431 4.740 0.024 0.000 0.272 37 N C -1.551 173.858 175.510 -0.169 0.000 1.040 37 N CA -0.154 52.840 53.050 -0.095 0.000 0.956 37 N CB 1.665 40.127 38.487 -0.041 0.000 1.108 37 N HN 0.570 nan 8.380 nan 0.000 0.481 38 L N 3.161 124.219 121.223 -0.276 0.000 2.386 38 L HA 0.509 4.863 4.340 0.024 0.000 0.271 38 L C -2.005 174.763 176.870 -0.171 0.000 0.993 38 L CA -1.773 52.819 54.840 -0.415 0.000 0.819 38 L CB 2.525 43.954 42.059 -1.051 0.000 1.294 38 L HN 0.280 nan 8.230 nan 0.000 0.414 39 P HA 0.382 nan 4.420 nan 0.000 0.274 39 P C -0.047 177.356 177.300 0.172 0.000 1.237 39 P CA 0.249 63.387 63.100 0.063 0.000 0.793 39 P CB 1.275 32.992 31.700 0.030 0.000 0.977 40 G N -1.139 107.784 108.800 0.206 0.000 2.661 40 G HA2 0.292 4.267 3.960 0.024 0.000 0.685 40 G HA3 0.292 4.267 3.960 0.024 0.000 0.685 40 G C -0.366 174.714 174.900 0.301 0.000 1.298 40 G CA -0.361 44.877 45.100 0.231 0.000 0.855 40 G HN 0.726 nan 8.290 nan 0.000 0.560 41 R N -0.231 120.371 120.500 0.170 0.000 2.528 41 R HA 0.781 5.135 4.340 0.024 0.000 0.271 41 R C 0.515 176.820 176.300 0.008 0.000 1.056 41 R CA 0.611 56.740 56.100 0.048 0.000 1.117 41 R CB 0.594 30.859 30.300 -0.058 0.000 1.085 41 R HN 1.914 nan 8.270 nan 0.000 0.530 42 W N -0.171 120.968 121.300 -0.270 0.000 2.962 42 W HA 0.702 5.367 4.660 0.008 0.000 0.341 42 W C -1.251 175.112 176.519 -0.261 0.000 1.155 42 W CA -1.144 55.905 57.345 -0.493 0.000 1.165 42 W CB 1.177 30.042 29.460 -0.992 0.000 1.435 42 W HN 0.554 nan 8.180 nan 0.000 0.546 43 K N 1.583 122.000 120.400 0.029 0.000 2.316 43 K HA 0.452 4.786 4.320 0.024 0.000 0.251 43 K C -2.635 174.091 176.600 0.209 0.000 0.934 43 K CA -1.772 54.498 56.287 -0.028 0.000 0.802 43 K CB 2.551 35.028 32.500 -0.038 0.000 1.171 43 K HN -0.056 nan 8.250 nan 0.000 0.426 44 P HA 0.090 nan 4.420 nan 0.000 0.271 44 P C -1.171 176.211 177.300 0.136 0.000 1.216 44 P CA -0.183 63.072 63.100 0.260 0.000 0.776 44 P CB 0.665 32.480 31.700 0.191 0.000 0.881 45 K N 2.374 122.849 120.400 0.124 0.000 2.536 45 K HA 0.620 4.954 4.320 0.024 0.000 0.269 45 K C -1.473 175.184 176.600 0.097 0.000 0.965 45 K CA -0.732 55.611 56.287 0.092 0.000 0.860 45 K CB 1.557 34.106 32.500 0.081 0.000 1.423 45 K HN 0.353 nan 8.250 nan 0.000 0.438 46 M N 4.565 124.232 119.600 0.111 0.000 2.326 46 M HA 0.456 4.950 4.480 0.024 0.000 0.306 46 M C -0.639 175.785 176.300 0.206 0.000 1.054 46 M CA -0.930 54.468 55.300 0.164 0.000 0.922 46 M CB 1.684 34.388 32.600 0.174 0.000 1.632 46 M HN 0.549 nan 8.290 nan 0.000 0.436 47 I N -0.582 120.087 120.570 0.165 0.000 2.646 47 I HA 1.030 5.214 4.170 0.024 0.000 0.299 47 I C -0.330 175.672 176.117 -0.192 0.000 1.036 47 I CA -0.778 60.549 61.300 0.045 0.000 1.074 47 I CB 2.201 40.195 38.000 -0.010 0.000 1.258 47 I HN 0.662 nan 8.210 nan 0.000 0.430 48 G N 2.040 110.487 108.800 -0.587 0.000 2.482 48 G HA2 0.785 4.759 3.960 0.024 0.000 0.317 48 G HA3 0.785 4.759 3.960 0.024 0.000 0.317 48 G C -0.731 173.806 174.900 -0.605 0.000 1.241 48 G CA -0.548 43.791 45.100 -1.268 0.000 0.967 48 G HN 1.110 nan 8.290 nan 0.000 0.482 49 G N -0.522 107.999 108.800 -0.466 0.000 2.871 49 G HA2 0.510 4.484 3.960 0.024 0.000 0.282 49 G HA3 0.510 4.484 3.960 0.024 0.000 0.282 49 G C -0.876 173.916 174.900 -0.180 0.000 1.212 49 G CA -0.912 44.042 45.100 -0.244 0.000 0.812 49 G HN 0.687 nan 8.290 nan 0.000 0.547 50 I N 1.389 121.894 120.570 -0.108 0.000 2.529 50 I HA 0.379 4.563 4.170 0.024 0.000 0.284 50 I C 1.457 177.541 176.117 -0.055 0.000 1.082 50 I CA 1.626 62.886 61.300 -0.068 0.000 1.406 50 I CB 1.132 39.103 38.000 -0.049 0.000 1.405 50 I HN 1.105 nan 8.210 nan 0.000 0.548 51 G N 3.745 112.527 108.800 -0.030 0.000 2.258 51 G HA2 -0.046 3.929 3.960 0.024 0.000 0.233 51 G HA3 -0.046 3.929 3.960 0.024 0.000 0.233 51 G C 0.455 175.361 174.900 0.010 0.000 1.006 51 G CA -0.136 44.958 45.100 -0.010 0.000 0.620 51 G HN 1.488 nan 8.290 nan 0.000 0.511 52 G N -1.329 107.463 108.800 -0.012 0.000 2.298 52 G HA2 0.445 4.419 3.960 0.024 0.000 0.309 52 G HA3 0.445 4.419 3.960 0.024 0.000 0.309 52 G C -0.716 174.165 174.900 -0.031 0.000 1.279 52 G CA -0.166 44.977 45.100 0.071 0.000 1.042 52 G HN 1.034 nan 8.290 nan 0.000 0.480 53 F N 0.754 120.705 119.950 0.002 0.000 2.432 53 F HA 0.824 5.358 4.527 0.012 0.000 0.329 53 F C 1.113 176.916 175.800 0.004 0.000 1.076 53 F CA -0.402 57.600 58.000 0.004 0.000 1.018 53 F CB 1.689 40.692 39.000 0.006 0.000 1.201 53 F HN 0.632 nan 8.300 nan 0.000 0.489 54 I N -1.230 119.435 120.570 0.159 0.000 2.934 54 I HA 0.602 4.786 4.170 0.024 0.000 0.306 54 I C -1.446 174.730 176.117 0.099 0.000 1.110 54 I CA -1.244 60.114 61.300 0.095 0.000 1.019 54 I CB 2.475 40.496 38.000 0.036 0.000 1.227 54 I HN 0.388 nan 8.210 nan 0.000 0.434 55 K N 3.539 123.981 120.400 0.070 0.000 2.183 55 K HA 0.656 4.990 4.320 0.024 0.000 0.274 55 K C -0.564 176.056 176.600 0.034 0.000 1.009 55 K CA -0.661 55.665 56.287 0.064 0.000 0.888 55 K CB 2.048 34.583 32.500 0.059 0.000 1.078 55 K HN 0.583 nan 8.250 nan 0.000 0.459 56 V N -0.276 119.660 119.914 0.038 0.000 3.158 56 V HA 0.588 4.722 4.120 0.024 0.000 0.311 56 V C -0.782 175.308 176.094 -0.006 0.000 1.181 56 V CA -1.384 60.917 62.300 0.002 0.000 1.054 56 V CB 1.891 33.725 31.823 0.018 0.000 1.085 56 V HN 0.664 nan 8.190 nan 0.000 0.446 57 R N 1.216 121.668 120.500 -0.080 0.000 2.295 57 R HA 0.486 4.840 4.340 0.024 0.000 0.324 57 R C -0.716 175.569 176.300 -0.026 0.000 0.968 57 R CA -0.414 55.601 56.100 -0.142 0.000 0.837 57 R CB 1.768 31.700 30.300 -0.613 0.000 1.133 57 R HN 0.877 nan 8.270 nan 0.000 0.450 58 Q N 3.501 123.317 119.800 0.027 0.000 2.331 58 Q HA 0.198 4.552 4.340 0.024 0.000 0.257 58 Q C -1.423 174.547 176.000 -0.050 0.000 0.957 58 Q CA -0.428 55.398 55.803 0.038 0.000 0.923 58 Q CB 0.719 29.493 28.738 0.060 0.000 1.212 58 Q HN 0.525 nan 8.270 nan 0.000 0.443 59 Y N 2.635 123.002 120.300 0.111 0.000 2.331 59 Y HA 0.292 4.858 4.550 0.026 0.000 0.338 59 Y C -0.122 175.820 175.900 0.071 0.000 0.992 59 Y CA -0.723 57.442 58.100 0.107 0.000 1.121 59 Y CB 1.391 39.898 38.460 0.079 0.000 1.184 59 Y HN 0.572 nan 8.280 nan 0.000 0.469 60 D N 3.013 123.526 120.400 0.188 0.000 2.229 60 D HA 0.124 4.778 4.640 0.024 0.000 0.249 60 D C -0.283 176.083 176.300 0.109 0.000 1.027 60 D CA -0.248 53.824 54.000 0.120 0.000 0.923 60 D CB 1.184 42.030 40.800 0.077 0.000 1.174 60 D HN 0.479 nan 8.370 nan 0.000 0.443 61 Q N 0.434 120.280 119.800 0.077 0.000 2.443 61 Q HA -0.173 4.181 4.340 0.024 0.000 0.337 61 Q C -0.634 175.403 176.000 0.061 0.000 1.401 61 Q CA 0.684 56.523 55.803 0.060 0.000 0.943 61 Q CB -1.066 27.703 28.738 0.051 0.000 1.177 61 Q HN 0.408 nan 8.270 nan 0.000 0.394 62 I N 1.387 121.994 120.570 0.061 0.000 2.321 62 I HA 0.293 4.477 4.170 0.024 0.000 0.291 62 I C -1.911 174.220 176.117 0.024 0.000 0.998 62 I CA -2.391 58.934 61.300 0.042 0.000 1.227 62 I CB 1.236 39.257 38.000 0.035 0.000 1.368 62 I HN -0.092 nan 8.210 nan 0.000 0.466 63 P HA 0.387 nan 4.420 nan 0.000 0.276 63 P C -0.553 176.750 177.300 0.005 0.000 1.230 63 P CA -0.077 63.030 63.100 0.012 0.000 0.776 63 P CB 1.072 32.778 31.700 0.009 0.000 0.888 64 I N 0.953 121.529 120.570 0.010 0.000 2.722 64 I HA 0.296 4.480 4.170 0.024 0.000 0.292 64 I C -1.112 175.016 176.117 0.018 0.000 1.267 64 I CA -0.844 60.460 61.300 0.007 0.000 1.036 64 I CB 2.077 40.080 38.000 0.005 0.000 1.281 64 I HN 0.204 nan 8.210 nan 0.000 0.423 65 E N 7.800 128.010 120.200 0.016 0.000 2.109 65 E HA 0.490 4.854 4.350 0.024 0.000 0.278 65 E C -1.347 175.275 176.600 0.036 0.000 0.954 65 E CA -0.621 55.796 56.400 0.029 0.000 0.779 65 E CB 1.213 30.924 29.700 0.018 0.000 1.093 65 E HN 0.518 nan 8.360 nan 0.000 0.401 66 I N 4.784 125.390 120.570 0.060 0.000 2.359 66 I HA 0.154 4.338 4.170 0.024 0.000 0.284 66 I C 0.018 176.193 176.117 0.096 0.000 1.018 66 I CA -0.771 60.562 61.300 0.055 0.000 1.173 66 I CB 1.266 39.285 38.000 0.032 0.000 1.326 66 I HN 0.744 nan 8.210 nan 0.000 0.462 67 C N 5.781 125.127 119.300 0.077 0.000 4.235 67 C HA -0.196 4.279 4.460 0.024 0.000 0.301 67 C C 1.642 176.744 174.990 0.186 0.000 1.409 67 C CA 0.842 59.922 59.018 0.102 0.000 2.024 67 C CB -2.225 25.562 27.740 0.078 0.000 1.286 67 C HN 1.296 nan 8.230 nan 0.000 0.746 68 G N -0.492 108.376 108.800 0.113 0.000 2.225 68 G HA2 -0.234 3.740 3.960 0.024 0.000 0.254 68 G HA3 -0.234 3.740 3.960 0.024 0.000 0.254 68 G C -0.282 174.592 174.900 -0.043 0.000 0.988 68 G CA 0.679 45.799 45.100 0.034 0.000 0.625 68 G HN 1.007 nan 8.290 nan 0.000 0.527 69 H N 0.396 119.467 119.070 0.002 0.000 2.489 69 H HA 0.667 5.237 4.556 0.024 0.000 0.322 69 H C 0.321 175.650 175.328 0.002 0.000 1.091 69 H CA -0.282 55.768 56.048 0.002 0.000 1.291 69 H CB 1.599 31.362 29.762 0.003 0.000 1.436 69 H HN 0.208 nan 8.280 nan 0.000 0.480 70 K N 1.912 122.360 120.400 0.080 0.000 2.249 70 K HA 0.681 5.015 4.320 0.024 0.000 0.280 70 K C -1.006 175.627 176.600 0.056 0.000 1.033 70 K CA -0.440 55.877 56.287 0.050 0.000 0.946 70 K CB 0.581 33.093 32.500 0.020 0.000 1.005 70 K HN 0.750 nan 8.250 nan 0.000 0.469 71 A N 4.345 127.190 122.820 0.042 0.000 2.539 71 A HA 0.774 5.109 4.320 0.024 0.000 0.296 71 A C -1.356 176.244 177.584 0.027 0.000 1.073 71 A CA -0.816 51.242 52.037 0.035 0.000 0.700 71 A CB 0.979 20.000 19.000 0.034 0.000 1.296 71 A HN 0.625 nan 8.150 nan 0.000 0.405 72 I N 1.397 121.983 120.570 0.026 0.000 2.529 72 I HA 0.618 4.802 4.170 0.024 0.000 0.284 72 I C 0.360 176.494 176.117 0.029 0.000 1.088 72 I CA -0.155 61.161 61.300 0.026 0.000 1.062 72 I CB 1.910 39.924 38.000 0.024 0.000 1.218 72 I HN 0.966 nan 8.210 nan 0.000 0.442 73 G N 3.194 112.015 108.800 0.034 0.000 2.570 73 G HA2 0.407 4.381 3.960 0.024 0.000 0.310 73 G HA3 0.407 4.381 3.960 0.024 0.000 0.310 73 G C -1.163 173.767 174.900 0.051 0.000 1.266 73 G CA -0.428 44.695 45.100 0.038 0.000 0.825 73 G HN 0.260 nan 8.290 nan 0.000 0.483 74 T N 0.424 115.010 114.554 0.053 0.000 2.870 74 T HA 0.484 4.848 4.350 0.024 0.000 0.300 74 T C -0.274 174.470 174.700 0.073 0.000 0.989 74 T CA 0.124 62.267 62.100 0.071 0.000 1.139 74 T CB 1.203 70.108 68.868 0.061 0.000 0.920 74 T HN 0.505 nan 8.240 nan 0.000 0.537 75 V N 5.164 125.142 119.914 0.107 0.000 2.525 75 V HA 0.412 4.546 4.120 0.024 0.000 0.299 75 V C -0.218 175.966 176.094 0.150 0.000 1.034 75 V CA -0.881 61.476 62.300 0.096 0.000 0.863 75 V CB 1.597 33.458 31.823 0.063 0.000 0.999 75 V HN 0.722 nan 8.190 nan 0.000 0.423 76 L N 4.958 126.242 121.223 0.101 0.000 2.325 76 L HA 0.734 5.088 4.340 0.024 0.000 0.279 76 L C -0.596 176.323 176.870 0.082 0.000 1.054 76 L CA -0.798 54.104 54.840 0.103 0.000 0.804 76 L CB 1.825 43.919 42.059 0.058 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.571 121.538 119.914 0.088 0.000 2.531 77 V HA 0.936 5.070 4.120 0.024 0.000 0.301 77 V C 0.251 176.332 176.094 -0.023 0.000 1.034 77 V CA -0.220 62.098 62.300 0.030 0.000 0.865 77 V CB 1.473 33.327 31.823 0.052 0.000 0.995 77 V HN 1.006 nan 8.190 nan 0.000 0.424 78 G N 4.743 113.524 108.800 -0.031 0.000 2.428 78 G HA2 0.433 4.407 3.960 0.024 0.000 0.304 78 G HA3 0.433 4.407 3.960 0.024 0.000 0.304 78 G C -3.060 171.822 174.900 -0.030 0.000 1.303 78 G CA -0.507 44.569 45.100 -0.040 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.484 79 P HA 0.134 nan 4.420 nan 0.000 0.246 79 P C 0.365 177.656 177.300 -0.015 0.000 1.675 79 P CA 0.489 63.579 63.100 -0.017 0.000 0.908 79 P CB -0.424 31.270 31.700 -0.011 0.000 1.890 80 T N 1.066 115.609 114.554 -0.018 0.000 2.910 80 T HA 0.272 4.636 4.350 0.024 0.000 0.293 80 T C -1.385 173.305 174.700 -0.018 0.000 1.015 80 T CA -1.745 60.344 62.100 -0.019 0.000 1.094 80 T CB 0.622 69.478 68.868 -0.020 0.000 0.968 80 T HN -0.034 nan 8.240 nan 0.000 0.521 81 P HA 0.134 nan 4.420 nan 0.000 0.222 81 P C 0.176 177.467 177.300 -0.016 0.000 1.147 81 P CA 0.666 63.756 63.100 -0.016 0.000 0.790 81 P CB 0.286 31.976 31.700 -0.017 0.000 0.780 82 T N -1.945 112.599 114.554 -0.018 0.000 2.786 82 T HA 0.225 4.589 4.350 0.024 0.000 0.316 82 T C -1.570 173.119 174.700 -0.018 0.000 1.503 82 T CA -0.894 61.196 62.100 -0.017 0.000 1.019 82 T CB 0.371 69.229 68.868 -0.016 0.000 1.415 82 T HN -0.340 nan 8.240 nan 0.000 0.496 83 N N 1.815 120.505 118.700 -0.017 0.000 2.475 83 N HA 0.394 5.149 4.740 0.024 0.000 0.267 83 N C -0.169 175.332 175.510 -0.016 0.000 1.169 83 N CA -0.017 53.023 53.050 -0.016 0.000 0.947 83 N CB 1.148 39.625 38.487 -0.016 0.000 1.061 83 N HN 0.612 nan 8.380 nan 0.000 0.466 84 V N 0.162 120.067 119.914 -0.015 0.000 2.656 84 V HA 0.555 4.689 4.120 0.024 0.000 0.307 84 V C -0.433 175.654 176.094 -0.012 0.000 1.051 84 V CA -0.974 61.316 62.300 -0.016 0.000 0.893 84 V CB 2.056 33.867 31.823 -0.020 0.000 0.999 84 V HN 0.271 nan 8.190 nan 0.000 0.426 85 I N 4.702 125.264 120.570 -0.013 0.000 2.307 85 I HA 0.638 4.822 4.170 0.024 0.000 0.289 85 I C 1.005 177.115 176.117 -0.012 0.000 1.021 85 I CA 0.254 61.548 61.300 -0.010 0.000 1.224 85 I CB 0.768 38.761 38.000 -0.011 0.000 1.376 85 I HN 0.965 nan 8.210 nan 0.000 0.470 86 G N 5.659 114.454 108.800 -0.008 0.000 2.537 86 G HA2 0.367 4.341 3.960 0.024 0.000 0.297 86 G HA3 0.367 4.341 3.960 0.024 0.000 0.297 86 G C 0.894 175.789 174.900 -0.007 0.000 1.310 86 G CA -0.508 44.587 45.100 -0.010 0.000 1.027 86 G HN 0.572 nan 8.290 nan 0.000 0.505 87 R N 0.156 120.652 120.500 -0.007 0.000 2.127 87 R HA -0.144 4.210 4.340 0.024 0.000 0.238 87 R C 2.417 178.717 176.300 0.000 0.000 1.134 87 R CA 1.488 57.586 56.100 -0.005 0.000 0.975 87 R CB -0.205 30.093 30.300 -0.004 0.000 0.865 87 R HN 0.707 nan 8.270 nan 0.000 0.447 88 N N 1.288 119.991 118.700 0.004 0.000 2.149 88 N HA -0.199 4.555 4.740 0.024 0.000 0.188 88 N C 1.597 177.113 175.510 0.010 0.000 1.019 88 N CA 1.522 54.578 53.050 0.009 0.000 0.857 88 N CB -0.325 38.171 38.487 0.015 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.115 121.113 121.223 0.007 0.000 2.298 89 L HA 0.195 4.549 4.340 0.024 0.000 0.209 89 L C 2.510 179.380 176.870 -0.001 0.000 1.084 89 L CA 0.055 54.899 54.840 0.007 0.000 0.816 89 L CB -0.201 41.863 42.059 0.008 0.000 0.967 89 L HN 0.007 nan 8.230 nan 0.000 0.460 90 L N 0.194 121.412 121.223 -0.008 0.000 2.079 90 L HA -0.195 4.159 4.340 0.024 0.000 0.210 90 L C 2.808 179.668 176.870 -0.016 0.000 1.081 90 L CA 1.944 56.773 54.840 -0.018 0.000 0.752 90 L CB -0.947 41.100 42.059 -0.020 0.000 0.896 90 L HN 0.465 nan 8.230 nan 0.000 0.433 91 T N -3.720 110.830 114.554 -0.006 0.000 2.867 91 T HA -0.207 4.157 4.350 0.024 0.000 0.268 91 T C 1.761 176.462 174.700 0.002 0.000 1.057 91 T CA 0.842 62.940 62.100 -0.003 0.000 1.136 91 T CB -0.239 68.630 68.868 0.002 0.000 0.874 91 T HN 0.363 nan 8.240 nan 0.000 0.466 92 Q N 0.956 120.760 119.800 0.007 0.000 2.170 92 Q HA 0.051 4.405 4.340 0.024 0.000 0.203 92 Q C 2.282 178.296 176.000 0.023 0.000 0.976 92 Q CA 1.425 57.238 55.803 0.017 0.000 0.858 92 Q CB -0.437 28.314 28.738 0.021 0.000 0.907 92 Q HN 0.855 nan 8.270 nan 0.000 0.433 93 I N -3.994 116.581 120.570 0.008 0.000 3.812 93 I HA 0.353 4.537 4.170 0.024 0.000 0.320 93 I C 0.766 176.866 176.117 -0.029 0.000 1.276 93 I CA 0.408 61.709 61.300 0.002 0.000 1.164 93 I CB -0.103 37.862 38.000 -0.059 0.000 1.009 93 I HN 0.113 nan 8.210 nan 0.000 0.431 94 G N 1.571 110.363 108.800 -0.014 0.000 2.221 94 G HA2 -0.307 3.667 3.960 0.024 0.000 0.265 94 G HA3 -0.307 3.667 3.960 0.024 0.000 0.265 94 G C 0.194 175.073 174.900 -0.035 0.000 1.041 94 G CA 0.135 45.226 45.100 -0.015 0.000 0.807 94 G HN 0.610 nan 8.290 nan 0.000 0.502 95 C N 1.527 120.800 119.300 -0.045 0.000 2.593 95 C HA 0.830 5.304 4.460 0.024 0.000 0.409 95 C C 1.152 176.126 174.990 -0.026 0.000 1.304 95 C CA 0.830 59.820 59.018 -0.048 0.000 2.007 95 C CB -0.122 27.586 27.740 -0.053 0.000 2.614 95 C HN 1.191 nan 8.230 nan 0.000 0.585 96 T N 4.368 118.910 114.554 -0.020 0.000 2.864 96 T HA 0.581 4.946 4.350 0.024 0.000 0.299 96 T C -0.978 173.725 174.700 0.005 0.000 1.166 96 T CA -0.801 61.295 62.100 -0.007 0.000 1.007 96 T CB 0.915 69.777 68.868 -0.010 0.000 1.219 96 T HN 0.612 nan 8.240 nan 0.000 0.506 97 L N 2.072 123.310 121.223 0.025 0.000 2.309 97 L HA 0.586 4.940 4.340 0.024 0.000 0.282 97 L C -0.088 176.830 176.870 0.079 0.000 1.036 97 L CA -0.895 53.983 54.840 0.063 0.000 0.806 97 L CB 1.143 43.259 42.059 0.095 0.000 1.220 97 L HN 0.688 nan 8.230 nan 0.000 0.429 98 N N 3.595 122.361 118.700 0.110 0.000 2.235 98 N HA 0.693 5.448 4.740 0.024 0.000 0.293 98 N C -1.176 174.456 175.510 0.204 0.000 1.083 98 N CA -0.295 52.792 53.050 0.063 0.000 0.801 98 N CB 3.000 41.496 38.487 0.015 0.000 1.559 98 N HN 0.452 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.541 4.527 0.023 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574