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 1d4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.726 31.700 0.042 0.000 0.726 2 Q N 0.832 120.648 119.800 0.027 0.000 2.325 2 Q HA 0.675 5.024 4.340 0.015 0.000 0.262 2 Q C -1.195 174.825 176.000 0.033 0.000 0.968 2 Q CA -0.646 55.173 55.803 0.026 0.000 0.877 2 Q CB 0.909 29.666 28.738 0.031 0.000 1.253 2 Q HN 0.394 nan 8.270 nan 0.000 0.448 3 I N 3.962 124.548 120.570 0.025 0.000 2.378 3 I HA 0.308 4.487 4.170 0.015 0.000 0.291 3 I C 0.260 176.393 176.117 0.026 0.000 0.992 3 I CA -0.728 60.589 61.300 0.028 0.000 1.154 3 I CB 1.954 39.960 38.000 0.011 0.000 1.315 3 I HN 0.725 nan 8.210 nan 0.000 0.448 4 T N 3.375 117.963 114.554 0.057 0.000 2.912 4 T HA 0.560 4.919 4.350 0.015 0.000 0.280 4 T C 0.322 174.995 174.700 -0.045 0.000 0.989 4 T CA -0.738 61.382 62.100 0.033 0.000 0.995 4 T CB 1.479 70.475 68.868 0.213 0.000 1.077 4 T HN 0.449 nan 8.240 nan 0.000 0.531 5 L N -0.144 120.927 121.223 -0.254 0.000 3.017 5 L HA 0.344 4.693 4.340 0.015 0.000 0.255 5 L C 0.807 177.494 176.870 -0.304 0.000 1.247 5 L CA -0.547 54.141 54.840 -0.254 0.000 1.038 5 L CB -0.316 41.584 42.059 -0.264 0.000 1.380 5 L HN 0.747 nan 8.230 nan 0.000 0.548 6 W N 0.823 122.119 121.300 -0.007 0.000 2.519 6 W HA 0.021 4.690 4.660 0.015 0.000 0.266 6 W C 1.069 177.583 176.519 -0.008 0.000 1.253 6 W CA 0.174 57.514 57.345 -0.008 0.000 1.274 6 W CB 0.228 29.684 29.460 -0.006 0.000 1.114 6 W HN -0.012 nan 8.180 nan 0.000 0.596 7 K N 0.229 120.726 120.400 0.162 0.000 2.306 7 K HA 0.463 4.792 4.320 0.015 0.000 0.236 7 K C -0.200 176.420 176.600 0.035 0.000 1.013 7 K CA -1.213 55.130 56.287 0.093 0.000 0.857 7 K CB 1.521 34.076 32.500 0.091 0.000 1.214 7 K HN -0.332 nan 8.250 nan 0.000 0.449 8 R N 2.097 122.611 120.500 0.022 0.000 2.537 8 R HA 0.070 4.419 4.340 0.015 0.000 0.280 8 R C -1.951 174.351 176.300 0.004 0.000 1.058 8 R CA -1.288 54.813 56.100 0.002 0.000 1.057 8 R CB 0.140 30.441 30.300 0.002 0.000 0.973 8 R HN 0.312 nan 8.270 nan 0.000 0.438 9 P HA 0.051 nan 4.420 nan 0.000 0.237 9 P C -0.737 176.561 177.300 -0.003 0.000 1.788 9 P CA 0.209 63.307 63.100 -0.004 0.000 1.061 9 P CB 0.014 31.705 31.700 -0.016 0.000 1.967 10 L N 2.412 123.637 121.223 0.004 0.000 2.350 10 L HA 0.495 4.844 4.340 0.015 0.000 0.275 10 L C 0.973 177.847 176.870 0.007 0.000 1.099 10 L CA -0.630 54.212 54.840 0.004 0.000 0.808 10 L CB 1.397 43.459 42.059 0.005 0.000 1.149 10 L HN 0.112 nan 8.230 nan 0.000 0.442 11 V N -1.123 118.795 119.914 0.007 0.000 3.165 11 V HA 0.638 4.767 4.120 0.015 0.000 0.309 11 V C -0.343 175.758 176.094 0.011 0.000 1.267 11 V CA -0.706 61.601 62.300 0.012 0.000 1.067 11 V CB 1.987 33.818 31.823 0.013 0.000 1.082 11 V HN 0.628 nan 8.190 nan 0.000 0.451 12 T N 3.313 117.877 114.554 0.017 0.000 2.837 12 T HA 0.746 5.105 4.350 0.015 0.000 0.285 12 T C -0.116 174.594 174.700 0.017 0.000 0.984 12 T CA -0.042 62.066 62.100 0.014 0.000 1.049 12 T CB 0.810 69.685 68.868 0.013 0.000 0.947 12 T HN 1.002 nan 8.240 nan 0.000 0.472 13 I N -0.407 120.169 120.570 0.010 0.000 2.740 13 I HA 0.797 4.976 4.170 0.015 0.000 0.303 13 I C -0.801 175.318 176.117 0.004 0.000 1.044 13 I CA -1.303 60.003 61.300 0.010 0.000 1.064 13 I CB 2.245 40.248 38.000 0.006 0.000 1.249 13 I HN 0.361 nan 8.210 nan 0.000 0.433 14 K N 5.591 125.994 120.400 0.005 0.000 2.358 14 K HA 0.699 5.028 4.320 0.015 0.000 0.260 14 K C -1.641 174.955 176.600 -0.006 0.000 0.956 14 K CA -0.572 55.714 56.287 -0.002 0.000 0.834 14 K CB 1.781 34.282 32.500 0.000 0.000 1.102 14 K HN 0.790 nan 8.250 nan 0.000 0.431 15 I N 2.733 123.294 120.570 -0.015 0.000 2.607 15 I HA 0.406 4.585 4.170 0.015 0.000 0.290 15 I C 0.374 176.472 176.117 -0.032 0.000 1.129 15 I CA 0.010 61.295 61.300 -0.025 0.000 1.042 15 I CB 1.788 39.769 38.000 -0.032 0.000 1.242 15 I HN 0.825 nan 8.210 nan 0.000 0.421 16 G N 4.662 113.441 108.800 -0.035 0.000 2.321 16 G HA2 -0.155 3.814 3.960 0.015 0.000 0.287 16 G HA3 -0.155 3.814 3.960 0.015 0.000 0.287 16 G C 1.097 175.982 174.900 -0.025 0.000 1.018 16 G CA 0.629 45.707 45.100 -0.036 0.000 0.855 16 G HN 2.111 nan 8.290 nan 0.000 0.507 17 G N -3.356 105.434 108.800 -0.018 0.000 2.220 17 G HA2 0.203 4.172 3.960 0.015 0.000 0.269 17 G HA3 0.203 4.172 3.960 0.015 0.000 0.269 17 G C 0.593 175.484 174.900 -0.014 0.000 0.977 17 G CA 1.770 46.862 45.100 -0.014 0.000 0.634 17 G HN 2.274 nan 8.290 nan 0.000 0.539 18 Q N 0.053 119.842 119.800 -0.018 0.000 2.230 18 Q HA 0.830 5.179 4.340 0.015 0.000 0.248 18 Q C 0.155 176.146 176.000 -0.014 0.000 0.915 18 Q CA -0.417 55.376 55.803 -0.017 0.000 0.900 18 Q CB 1.022 29.747 28.738 -0.022 0.000 1.229 18 Q HN 0.820 nan 8.270 nan 0.000 0.439 19 L N 2.077 123.294 121.223 -0.010 0.000 2.292 19 L HA 0.542 4.891 4.340 0.015 0.000 0.284 19 L C 0.091 176.956 176.870 -0.009 0.000 1.065 19 L CA -0.375 54.461 54.840 -0.007 0.000 0.806 19 L CB 1.388 43.445 42.059 -0.004 0.000 1.175 19 L HN 0.759 nan 8.230 nan 0.000 0.431 20 K N 2.378 122.774 120.400 -0.008 0.000 2.480 20 K HA 0.459 4.788 4.320 0.015 0.000 0.258 20 K C -1.239 175.358 176.600 -0.005 0.000 0.990 20 K CA -0.914 55.368 56.287 -0.009 0.000 0.857 20 K CB 2.780 35.271 32.500 -0.014 0.000 1.384 20 K HN 0.426 nan 8.250 nan 0.000 0.446 21 E N 0.316 120.513 120.200 -0.005 0.000 2.214 21 E HA 0.602 4.961 4.350 0.015 0.000 0.274 21 E C -1.524 175.074 176.600 -0.005 0.000 0.977 21 E CA -0.595 55.804 56.400 -0.003 0.000 0.827 21 E CB 1.622 31.321 29.700 -0.002 0.000 1.130 21 E HN 0.610 nan 8.360 nan 0.000 0.394 22 A N 3.019 125.838 122.820 -0.003 0.000 2.556 22 A HA 0.554 4.883 4.320 0.015 0.000 0.294 22 A C -1.885 175.696 177.584 -0.005 0.000 1.091 22 A CA -0.732 51.302 52.037 -0.005 0.000 0.704 22 A CB 1.264 20.261 19.000 -0.005 0.000 1.300 22 A HN 0.507 nan 8.150 nan 0.000 0.406 23 L N 1.367 122.584 121.223 -0.008 0.000 2.282 23 L HA 0.571 4.920 4.340 0.015 0.000 0.288 23 L C -0.863 175.999 176.870 -0.013 0.000 1.033 23 L CA -0.291 54.542 54.840 -0.011 0.000 0.807 23 L CB 0.848 42.898 42.059 -0.013 0.000 1.209 23 L HN 0.587 nan 8.230 nan 0.000 0.423 24 L N 5.140 126.354 121.223 -0.015 0.000 2.325 24 L HA 0.301 4.649 4.340 0.015 0.000 0.284 24 L C -0.388 176.469 176.870 -0.021 0.000 1.089 24 L CA -0.007 54.822 54.840 -0.018 0.000 0.836 24 L CB 0.321 42.368 42.059 -0.021 0.000 1.184 24 L HN 0.583 nan 8.230 nan 0.000 0.444 25 D N 2.166 122.554 120.400 -0.020 0.000 2.462 25 D HA 0.118 4.766 4.640 0.015 0.000 0.245 25 D C 1.080 177.368 176.300 -0.020 0.000 1.122 25 D CA -0.374 53.613 54.000 -0.022 0.000 0.864 25 D CB 1.711 42.498 40.800 -0.022 0.000 1.098 25 D HN 0.574 nan 8.370 nan 0.000 0.541 26 T N -0.004 114.537 114.554 -0.021 0.000 3.035 26 T HA 0.051 4.410 4.350 0.015 0.000 0.268 26 T C 1.687 176.379 174.700 -0.015 0.000 1.109 26 T CA 0.625 62.716 62.100 -0.015 0.000 1.119 26 T CB 0.116 68.977 68.868 -0.012 0.000 0.900 26 T HN 0.322 nan 8.240 nan 0.000 0.503 27 G N 0.784 109.572 108.800 -0.021 0.000 2.813 27 G HA2 0.467 4.436 3.960 0.015 0.000 0.209 27 G HA3 0.467 4.436 3.960 0.015 0.000 0.209 27 G C 0.505 175.393 174.900 -0.021 0.000 1.150 27 G CA 0.037 45.124 45.100 -0.022 0.000 0.785 27 G HN 0.798 nan 8.290 nan 0.000 0.535 28 A N 0.554 123.363 122.820 -0.018 0.000 2.274 28 A HA 0.506 4.835 4.320 0.015 0.000 0.309 28 A C 0.756 178.335 177.584 -0.007 0.000 1.226 28 A CA -0.466 51.561 52.037 -0.016 0.000 0.853 28 A CB 0.729 19.720 19.000 -0.015 0.000 1.146 28 A HN 0.075 nan 8.150 nan 0.000 0.518 29 D N 1.031 121.429 120.400 -0.003 0.000 2.178 29 D HA -0.042 4.606 4.640 0.015 0.000 0.202 29 D C 0.006 176.311 176.300 0.009 0.000 0.974 29 D CA 1.445 55.449 54.000 0.005 0.000 0.841 29 D CB 0.284 41.090 40.800 0.011 0.000 0.953 29 D HN 0.610 nan 8.370 nan 0.000 0.478 30 D N -0.599 119.807 120.400 0.010 0.000 2.497 30 D HA 0.265 4.914 4.640 0.015 0.000 0.243 30 D C -0.397 175.911 176.300 0.012 0.000 1.039 30 D CA -0.352 53.658 54.000 0.017 0.000 1.052 30 D CB 1.484 42.299 40.800 0.026 0.000 1.344 30 D HN -0.293 nan 8.370 nan 0.000 0.553 31 T N 0.588 115.153 114.554 0.018 0.000 2.749 31 T HA 0.449 4.808 4.350 0.015 0.000 0.287 31 T C -0.220 174.491 174.700 0.018 0.000 0.970 31 T CA -0.479 61.630 62.100 0.015 0.000 0.980 31 T CB 0.768 69.646 68.868 0.017 0.000 0.924 31 T HN 0.025 nan 8.240 nan 0.000 0.456 32 V N 5.594 125.513 119.914 0.009 0.000 2.487 32 V HA 0.542 4.671 4.120 0.015 0.000 0.298 32 V C -0.537 175.555 176.094 -0.003 0.000 1.028 32 V CA -0.958 61.346 62.300 0.007 0.000 0.860 32 V CB 1.521 33.345 31.823 0.001 0.000 0.991 32 V HN 0.692 nan 8.190 nan 0.000 0.427 33 I N 2.652 123.219 120.570 -0.006 0.000 2.646 33 I HA 0.503 4.682 4.170 0.015 0.000 0.299 33 I C 0.460 176.561 176.117 -0.026 0.000 1.036 33 I CA -1.024 60.265 61.300 -0.019 0.000 1.074 33 I CB 1.978 39.960 38.000 -0.029 0.000 1.258 33 I HN 0.656 nan 8.210 nan 0.000 0.430 34 E N 1.536 121.718 120.200 -0.029 0.000 2.409 34 E HA -0.000 4.358 4.350 0.015 0.000 0.257 34 E C -0.283 176.290 176.600 -0.045 0.000 1.150 34 E CA -0.243 56.137 56.400 -0.032 0.000 0.942 34 E CB 0.495 30.178 29.700 -0.028 0.000 0.979 34 E HN 0.363 nan 8.360 nan 0.000 0.447 35 E N 1.790 121.963 120.200 -0.046 0.000 2.652 35 E HA -0.039 4.320 4.350 0.015 0.000 0.255 35 E C -0.649 175.913 176.600 -0.063 0.000 0.952 35 E CA 0.963 57.329 56.400 -0.057 0.000 0.947 35 E CB -0.006 29.663 29.700 -0.051 0.000 0.912 35 E HN 0.400 nan 8.360 nan 0.000 0.489 36 M N 1.152 120.702 119.600 -0.085 0.000 2.895 36 M HA 0.351 4.840 4.480 0.015 0.000 0.271 36 M C -1.100 175.128 176.300 -0.121 0.000 1.174 36 M CA -0.982 54.264 55.300 -0.090 0.000 0.816 36 M CB 1.454 34.000 32.600 -0.091 0.000 1.647 36 M HN 0.251 nan 8.290 nan 0.000 0.506 37 S N 1.839 117.476 115.700 -0.105 0.000 2.452 37 S HA 0.721 5.200 4.470 0.015 0.000 0.284 37 S C -0.901 173.594 174.600 -0.175 0.000 1.171 37 S CA -0.644 57.489 58.200 -0.112 0.000 1.064 37 S CB 0.231 63.401 63.200 -0.051 0.000 0.967 37 S HN 0.656 nan 8.310 nan 0.000 0.484 38 L N 4.549 125.586 121.223 -0.310 0.000 2.319 38 L HA 0.656 5.005 4.340 0.015 0.000 0.267 38 L C -1.892 174.880 176.870 -0.164 0.000 1.011 38 L CA -2.442 52.171 54.840 -0.379 0.000 0.818 38 L CB 1.900 43.417 42.059 -0.903 0.000 1.316 38 L HN 0.561 nan 8.230 nan 0.000 0.432 39 P HA 0.403 nan 4.420 nan 0.000 0.276 39 P C -0.097 177.327 177.300 0.207 0.000 1.261 39 P CA 0.145 63.289 63.100 0.075 0.000 0.800 39 P CB 1.110 32.837 31.700 0.044 0.000 1.066 40 G N 0.393 109.309 108.800 0.194 0.000 2.796 40 G HA2 -0.150 3.819 3.960 0.015 0.000 0.571 40 G HA3 -0.150 3.819 3.960 0.015 0.000 0.571 40 G C -0.727 174.326 174.900 0.256 0.000 1.370 40 G CA -0.751 44.476 45.100 0.211 0.000 0.856 40 G HN 0.735 nan 8.290 nan 0.000 0.538 41 R N -0.404 120.177 120.500 0.134 0.000 2.543 41 R HA 0.622 4.971 4.340 0.015 0.000 0.268 41 R C 0.424 176.702 176.300 -0.038 0.000 1.067 41 R CA -0.057 56.062 56.100 0.033 0.000 1.142 41 R CB 0.865 31.124 30.300 -0.068 0.000 1.110 41 R HN 0.722 nan 8.270 nan 0.000 0.549 42 W N 0.374 121.486 121.300 -0.314 0.000 2.820 42 W HA 0.561 5.225 4.660 0.006 0.000 0.350 42 W C -1.209 175.151 176.519 -0.265 0.000 1.116 42 W CA -1.048 55.976 57.345 -0.534 0.000 1.146 42 W CB 0.582 29.521 29.460 -0.867 0.000 1.433 42 W HN 0.319 nan 8.180 nan 0.000 0.561 43 K N 1.897 122.303 120.400 0.011 0.000 2.328 43 K HA 0.484 4.813 4.320 0.015 0.000 0.246 43 K C -2.506 174.219 176.600 0.209 0.000 0.955 43 K CA -1.754 54.513 56.287 -0.034 0.000 0.817 43 K CB 2.482 34.962 32.500 -0.032 0.000 1.208 43 K HN 0.072 nan 8.250 nan 0.000 0.432 44 P HA 0.220 nan 4.420 nan 0.000 0.277 44 P C -1.243 176.138 177.300 0.135 0.000 1.240 44 P CA -0.353 62.892 63.100 0.241 0.000 0.798 44 P CB 1.146 32.935 31.700 0.148 0.000 0.979 45 K N 1.517 121.995 120.400 0.130 0.000 2.556 45 K HA 0.589 4.918 4.320 0.015 0.000 0.274 45 K C -1.286 175.370 176.600 0.093 0.000 0.966 45 K CA -0.695 55.647 56.287 0.092 0.000 0.865 45 K CB 1.904 34.455 32.500 0.085 0.000 1.444 45 K HN 0.393 nan 8.250 nan 0.000 0.433 46 M N 4.782 124.440 119.600 0.097 0.000 2.197 46 M HA 0.412 4.901 4.480 0.015 0.000 0.301 46 M C -0.975 175.452 176.300 0.212 0.000 0.987 46 M CA -0.815 54.567 55.300 0.138 0.000 0.921 46 M CB 1.419 34.076 32.600 0.094 0.000 1.569 46 M HN 0.588 nan 8.290 nan 0.000 0.431 47 I N -0.010 120.691 120.570 0.219 0.000 2.646 47 I HA 0.926 5.105 4.170 0.015 0.000 0.299 47 I C 0.165 176.320 176.117 0.062 0.000 1.036 47 I CA -0.786 60.617 61.300 0.172 0.000 1.074 47 I CB 1.994 40.034 38.000 0.068 0.000 1.258 47 I HN 0.620 nan 8.210 nan 0.000 0.430 48 G N 2.327 111.004 108.800 -0.205 0.000 2.389 48 G HA2 0.711 4.680 3.960 0.015 0.000 0.317 48 G HA3 0.711 4.680 3.960 0.015 0.000 0.317 48 G C -0.440 174.216 174.900 -0.407 0.000 1.137 48 G CA -0.450 44.141 45.100 -0.848 0.000 0.870 48 G HN 1.085 nan 8.290 nan 0.000 0.496 49 G N -0.167 108.396 108.800 -0.394 0.000 2.921 49 G HA2 0.427 4.396 3.960 0.015 0.000 0.291 49 G HA3 0.427 4.396 3.960 0.015 0.000 0.291 49 G C 0.533 175.317 174.900 -0.194 0.000 1.370 49 G CA -0.583 44.389 45.100 -0.215 0.000 0.847 49 G HN 0.396 nan 8.290 nan 0.000 0.532 50 I N 0.863 121.360 120.570 -0.122 0.000 2.185 50 I HA -0.055 4.124 4.170 0.015 0.000 0.246 50 I C 2.507 178.572 176.117 -0.088 0.000 1.088 50 I CA 2.229 63.473 61.300 -0.092 0.000 1.347 50 I CB -0.285 37.677 38.000 -0.064 0.000 1.041 50 I HN 0.542 nan 8.210 nan 0.000 0.415 51 G N -1.177 107.573 108.800 -0.084 0.000 3.502 51 G HA2 0.542 4.511 3.960 0.015 0.000 0.267 51 G HA3 0.542 4.511 3.960 0.015 0.000 0.267 51 G C 0.507 175.373 174.900 -0.057 0.000 1.090 51 G CA 0.413 45.479 45.100 -0.057 0.000 0.795 51 G HN 0.771 nan 8.290 nan 0.000 0.535 52 G N -0.700 108.028 108.800 -0.121 0.000 2.334 52 G HA2 0.186 4.154 3.960 0.015 0.000 0.315 52 G HA3 0.186 4.154 3.960 0.015 0.000 0.315 52 G C -1.257 173.516 174.900 -0.213 0.000 1.284 52 G CA -1.191 43.860 45.100 -0.082 0.000 0.985 52 G HN 0.134 nan 8.290 nan 0.000 0.504 53 F N 0.530 120.481 119.950 0.003 0.000 2.425 53 F HA 0.794 5.328 4.527 0.012 0.000 0.331 53 F C 1.069 176.871 175.800 0.004 0.000 1.085 53 F CA -0.424 57.578 58.000 0.004 0.000 1.028 53 F CB 1.798 40.802 39.000 0.006 0.000 1.177 53 F HN 0.596 nan 8.300 nan 0.000 0.487 54 I N -1.431 119.239 120.570 0.166 0.000 2.892 54 I HA 0.660 4.839 4.170 0.015 0.000 0.306 54 I C -1.011 175.173 176.117 0.111 0.000 1.078 54 I CA -1.068 60.292 61.300 0.101 0.000 1.032 54 I CB 2.003 40.029 38.000 0.043 0.000 1.229 54 I HN 0.168 nan 8.210 nan 0.000 0.435 55 K N 2.983 123.428 120.400 0.075 0.000 2.185 55 K HA 0.774 5.103 4.320 0.015 0.000 0.269 55 K C -0.480 176.141 176.600 0.035 0.000 0.987 55 K CA -0.456 55.871 56.287 0.067 0.000 0.865 55 K CB 1.536 34.071 32.500 0.058 0.000 1.090 55 K HN 0.638 nan 8.250 nan 0.000 0.450 56 V N 0.242 120.181 119.914 0.041 0.000 3.158 56 V HA 0.684 4.813 4.120 0.015 0.000 0.311 56 V C -0.637 175.449 176.094 -0.014 0.000 1.181 56 V CA -1.343 60.957 62.300 -0.001 0.000 1.054 56 V CB 2.056 33.893 31.823 0.023 0.000 1.085 56 V HN 0.803 nan 8.190 nan 0.000 0.446 57 R N 1.325 121.765 120.500 -0.100 0.000 2.295 57 R HA 0.483 4.832 4.340 0.015 0.000 0.324 57 R C -0.738 175.574 176.300 0.020 0.000 0.968 57 R CA -0.432 55.579 56.100 -0.148 0.000 0.837 57 R CB 1.897 31.810 30.300 -0.644 0.000 1.133 57 R HN 0.894 nan 8.270 nan 0.000 0.450 58 Q N 3.227 123.068 119.800 0.068 0.000 2.274 58 Q HA 0.210 4.559 4.340 0.015 0.000 0.256 58 Q C -1.415 174.548 176.000 -0.062 0.000 0.927 58 Q CA -0.388 55.457 55.803 0.071 0.000 0.939 58 Q CB 0.742 29.526 28.738 0.076 0.000 1.201 58 Q HN 0.477 nan 8.270 nan 0.000 0.426 59 Y N 2.202 122.568 120.300 0.110 0.000 2.364 59 Y HA 0.342 4.899 4.550 0.012 0.000 0.340 59 Y C -0.266 175.674 175.900 0.068 0.000 0.975 59 Y CA -0.952 57.209 58.100 0.102 0.000 1.089 59 Y CB 1.588 40.094 38.460 0.078 0.000 1.192 59 Y HN 0.576 nan 8.280 nan 0.000 0.454 60 D N 1.838 122.349 120.400 0.186 0.000 2.217 60 D HA 0.185 4.834 4.640 0.015 0.000 0.248 60 D C -0.182 176.186 176.300 0.112 0.000 1.008 60 D CA -0.365 53.706 54.000 0.119 0.000 0.914 60 D CB 1.517 42.362 40.800 0.074 0.000 1.182 60 D HN 0.634 nan 8.370 nan 0.000 0.451 61 Q N -0.102 119.745 119.800 0.079 0.000 2.475 61 Q HA -0.166 4.183 4.340 0.015 0.000 0.280 61 Q C -0.635 175.402 176.000 0.061 0.000 1.234 61 Q CA 0.273 56.113 55.803 0.062 0.000 0.873 61 Q CB -0.549 28.221 28.738 0.054 0.000 1.256 61 Q HN 0.365 nan 8.270 nan 0.000 0.475 62 I N 1.163 121.770 120.570 0.063 0.000 2.395 62 I HA 0.232 4.411 4.170 0.015 0.000 0.289 62 I C 0.910 177.042 176.117 0.025 0.000 1.023 62 I CA -0.191 61.133 61.300 0.039 0.000 1.350 62 I CB 0.784 38.801 38.000 0.029 0.000 1.409 62 I HN 0.153 nan 8.210 nan 0.000 0.507 63 I N 6.952 127.531 120.570 0.015 0.000 2.395 63 I HA 0.382 4.561 4.170 0.015 0.000 0.289 63 I C 0.106 176.228 176.117 0.008 0.000 1.023 63 I CA -0.126 61.182 61.300 0.014 0.000 1.350 63 I CB 1.286 39.293 38.000 0.012 0.000 1.409 63 I HN 0.437 nan 8.210 nan 0.000 0.507 64 I N 5.682 126.261 120.570 0.014 0.000 2.656 64 I HA 0.346 4.525 4.170 0.015 0.000 0.292 64 I C -1.011 175.119 176.117 0.023 0.000 1.144 64 I CA -0.455 60.852 61.300 0.012 0.000 1.038 64 I CB 2.177 40.183 38.000 0.010 0.000 1.244 64 I HN 0.627 nan 8.210 nan 0.000 0.420 65 E N 7.388 127.601 120.200 0.021 0.000 2.146 65 E HA 0.470 4.829 4.350 0.015 0.000 0.282 65 E C -1.277 175.350 176.600 0.046 0.000 0.989 65 E CA -0.654 55.766 56.400 0.034 0.000 0.799 65 E CB 1.587 31.298 29.700 0.019 0.000 1.088 65 E HN 0.485 nan 8.360 nan 0.000 0.397 66 I N 3.698 124.316 120.570 0.079 0.000 2.390 66 I HA 0.134 4.313 4.170 0.015 0.000 0.283 66 I C -0.045 176.161 176.117 0.148 0.000 1.016 66 I CA -0.504 60.843 61.300 0.078 0.000 1.151 66 I CB 1.242 39.272 38.000 0.049 0.000 1.293 66 I HN 0.712 nan 8.210 nan 0.000 0.458 67 C N 5.641 125.007 119.300 0.110 0.000 4.235 67 C HA -0.174 4.295 4.460 0.015 0.000 0.301 67 C C 1.659 176.753 174.990 0.173 0.000 1.409 67 C CA 0.825 59.927 59.018 0.140 0.000 2.024 67 C CB -2.319 25.524 27.740 0.171 0.000 1.286 67 C HN 1.288 nan 8.230 nan 0.000 0.746 68 G N -0.940 107.905 108.800 0.075 0.000 2.184 68 G HA2 -0.259 3.710 3.960 0.015 0.000 0.264 68 G HA3 -0.259 3.710 3.960 0.015 0.000 0.264 68 G C -0.267 174.564 174.900 -0.115 0.000 0.975 68 G CA 0.830 45.908 45.100 -0.036 0.000 0.642 68 G HN 0.904 nan 8.290 nan 0.000 0.536 69 H N 0.275 119.346 119.070 0.002 0.000 2.473 69 H HA 0.602 5.166 4.556 0.015 0.000 0.327 69 H C 0.422 175.752 175.328 0.003 0.000 1.105 69 H CA -0.248 55.802 56.048 0.003 0.000 1.280 69 H CB 1.120 30.884 29.762 0.004 0.000 1.450 69 H HN 0.135 nan 8.280 nan 0.000 0.492 70 K N 1.824 122.278 120.400 0.089 0.000 2.234 70 K HA 0.631 4.960 4.320 0.015 0.000 0.282 70 K C -0.781 175.858 176.600 0.064 0.000 1.039 70 K CA -0.490 55.832 56.287 0.057 0.000 0.928 70 K CB 0.735 33.252 32.500 0.028 0.000 1.039 70 K HN 0.736 nan 8.250 nan 0.000 0.470 71 A N 4.345 127.194 122.820 0.048 0.000 2.413 71 A HA 0.740 5.069 4.320 0.015 0.000 0.307 71 A C -0.962 176.640 177.584 0.030 0.000 1.087 71 A CA -0.813 51.247 52.037 0.039 0.000 0.750 71 A CB 0.965 19.986 19.000 0.034 0.000 1.296 71 A HN 0.702 nan 8.150 nan 0.000 0.423 72 I N 1.488 122.075 120.570 0.029 0.000 2.529 72 I HA 0.607 4.786 4.170 0.015 0.000 0.284 72 I C 0.348 176.483 176.117 0.031 0.000 1.088 72 I CA -0.148 61.169 61.300 0.028 0.000 1.062 72 I CB 1.839 39.855 38.000 0.027 0.000 1.218 72 I HN 0.970 nan 8.210 nan 0.000 0.442 73 G N 3.450 112.271 108.800 0.036 0.000 2.500 73 G HA2 0.342 4.311 3.960 0.015 0.000 0.299 73 G HA3 0.342 4.311 3.960 0.015 0.000 0.299 73 G C -1.214 173.719 174.900 0.054 0.000 1.242 73 G CA -0.368 44.757 45.100 0.040 0.000 0.859 73 G HN 0.261 nan 8.290 nan 0.000 0.481 74 T N 0.496 115.084 114.554 0.056 0.000 2.832 74 T HA 0.535 4.893 4.350 0.015 0.000 0.296 74 T C -0.380 174.366 174.700 0.076 0.000 0.968 74 T CA 0.023 62.168 62.100 0.075 0.000 1.107 74 T CB 1.350 70.257 68.868 0.065 0.000 0.916 74 T HN 0.488 nan 8.240 nan 0.000 0.517 75 V N 5.072 125.052 119.914 0.110 0.000 2.588 75 V HA 0.445 4.574 4.120 0.015 0.000 0.304 75 V C -0.303 175.878 176.094 0.144 0.000 1.042 75 V CA -0.895 61.462 62.300 0.096 0.000 0.877 75 V CB 1.757 33.617 31.823 0.063 0.000 0.996 75 V HN 0.721 nan 8.190 nan 0.000 0.425 76 L N 5.109 126.391 121.223 0.098 0.000 2.309 76 L HA 0.675 5.024 4.340 0.015 0.000 0.282 76 L C -0.626 176.288 176.870 0.074 0.000 1.036 76 L CA -0.788 54.113 54.840 0.101 0.000 0.806 76 L CB 1.778 43.876 42.059 0.065 0.000 1.220 76 L HN 0.319 nan 8.230 nan 0.000 0.429 77 V N 2.040 122.003 119.914 0.082 0.000 2.448 77 V HA 0.926 5.055 4.120 0.015 0.000 0.295 77 V C 0.379 176.459 176.094 -0.023 0.000 1.025 77 V CA -0.241 62.071 62.300 0.020 0.000 0.859 77 V CB 1.260 33.098 31.823 0.025 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.431 78 G N 4.889 113.671 108.800 -0.029 0.000 2.430 78 G HA2 0.484 4.453 3.960 0.015 0.000 0.300 78 G HA3 0.484 4.453 3.960 0.015 0.000 0.300 78 G C -3.159 171.725 174.900 -0.027 0.000 1.330 78 G CA -0.652 44.427 45.100 -0.035 0.000 0.813 78 G HN 0.398 nan 8.290 nan 0.000 0.487 79 P HA 0.183 nan 4.420 nan 0.000 0.235 79 P C 0.037 177.328 177.300 -0.015 0.000 1.765 79 P CA 0.480 63.569 63.100 -0.018 0.000 1.034 79 P CB -0.116 31.577 31.700 -0.012 0.000 1.984 80 T N 1.718 116.262 114.554 -0.017 0.000 2.867 80 T HA 0.383 4.741 4.350 0.015 0.000 0.282 80 T C -1.245 173.444 174.700 -0.017 0.000 1.000 80 T CA -2.302 59.788 62.100 -0.017 0.000 1.042 80 T CB 1.102 69.960 68.868 -0.016 0.000 0.973 80 T HN 0.004 nan 8.240 nan 0.000 0.465 81 P HA 0.045 nan 4.420 nan 0.000 0.220 81 P C 0.188 177.480 177.300 -0.015 0.000 1.148 81 P CA 0.750 63.841 63.100 -0.015 0.000 0.803 81 P CB -0.125 31.565 31.700 -0.016 0.000 0.782 82 V N -4.474 115.431 119.914 -0.016 0.000 3.216 82 V HA 0.473 4.602 4.120 0.015 0.000 0.302 82 V C -0.827 175.259 176.094 -0.015 0.000 1.286 82 V CA -1.466 60.825 62.300 -0.014 0.000 1.048 82 V CB 1.521 33.335 31.823 -0.014 0.000 1.081 82 V HN -0.220 nan 8.190 nan 0.000 0.442 83 N N 2.357 121.049 118.700 -0.014 0.000 2.470 83 N HA 0.435 5.184 4.740 0.015 0.000 0.268 83 N C -0.794 174.709 175.510 -0.012 0.000 1.136 83 N CA -0.091 52.951 53.050 -0.013 0.000 0.961 83 N CB 1.058 39.536 38.487 -0.014 0.000 1.067 83 N HN 0.604 nan 8.380 nan 0.000 0.468 84 I N 3.736 124.299 120.570 -0.011 0.000 2.362 84 I HA 0.324 4.503 4.170 0.015 0.000 0.289 84 I C 0.028 176.141 176.117 -0.008 0.000 0.994 84 I CA -0.584 60.709 61.300 -0.011 0.000 1.158 84 I CB 1.347 39.339 38.000 -0.013 0.000 1.315 84 I HN 0.189 nan 8.210 nan 0.000 0.451 85 I N 5.580 126.145 120.570 -0.009 0.000 2.321 85 I HA 0.439 4.618 4.170 0.015 0.000 0.291 85 I C 0.814 176.926 176.117 -0.008 0.000 0.998 85 I CA -0.053 61.244 61.300 -0.006 0.000 1.227 85 I CB 1.018 39.014 38.000 -0.008 0.000 1.368 85 I HN 0.595 nan 8.210 nan 0.000 0.466 86 G N 5.697 114.495 108.800 -0.004 0.000 2.795 86 G HA2 0.414 4.383 3.960 0.015 0.000 0.267 86 G HA3 0.414 4.383 3.960 0.015 0.000 0.267 86 G C 0.868 175.766 174.900 -0.004 0.000 1.362 86 G CA -0.512 44.586 45.100 -0.005 0.000 1.048 86 G HN 0.549 nan 8.290 nan 0.000 0.547 87 R N 0.207 120.705 120.500 -0.003 0.000 2.139 87 R HA -0.155 4.194 4.340 0.015 0.000 0.243 87 R C 2.396 178.697 176.300 0.001 0.000 1.145 87 R CA 1.627 57.725 56.100 -0.002 0.000 0.976 87 R CB -0.221 30.078 30.300 -0.000 0.000 0.866 87 R HN 0.692 nan 8.270 nan 0.000 0.449 88 N N 1.209 119.913 118.700 0.007 0.000 2.223 88 N HA -0.188 4.560 4.740 0.015 0.000 0.185 88 N C 1.551 177.067 175.510 0.010 0.000 1.016 88 N CA 1.459 54.516 53.050 0.011 0.000 0.863 88 N CB -0.266 38.232 38.487 0.018 0.000 0.983 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.148 121.079 121.223 0.007 0.000 2.463 89 L HA 0.220 4.569 4.340 0.015 0.000 0.219 89 L C 2.363 179.229 176.870 -0.006 0.000 1.088 89 L CA -0.006 54.837 54.840 0.005 0.000 0.849 89 L CB -0.078 41.986 42.059 0.008 0.000 1.012 89 L HN 0.021 nan 8.230 nan 0.000 0.468 90 L N 0.063 121.278 121.223 -0.012 0.000 2.093 90 L HA -0.158 4.191 4.340 0.015 0.000 0.208 90 L C 2.775 179.630 176.870 -0.026 0.000 1.085 90 L CA 1.867 56.691 54.840 -0.026 0.000 0.755 90 L CB -0.853 41.192 42.059 -0.023 0.000 0.904 90 L HN 0.422 nan 8.230 nan 0.000 0.435 91 T N -3.614 110.932 114.554 -0.013 0.000 2.915 91 T HA -0.190 4.169 4.350 0.015 0.000 0.269 91 T C 1.748 176.444 174.700 -0.007 0.000 1.071 91 T CA 0.818 62.912 62.100 -0.010 0.000 1.132 91 T CB -0.183 68.683 68.868 -0.003 0.000 0.878 91 T HN 0.366 nan 8.240 nan 0.000 0.479 92 Q N 0.911 120.709 119.800 -0.003 0.000 2.123 92 Q HA 0.095 4.444 4.340 0.015 0.000 0.199 92 Q C 2.404 178.407 176.000 0.005 0.000 0.966 92 Q CA 1.382 57.189 55.803 0.007 0.000 0.845 92 Q CB -0.377 28.369 28.738 0.015 0.000 0.907 92 Q HN 0.833 nan 8.270 nan 0.000 0.439 93 I N -3.632 116.926 120.570 -0.020 0.000 3.684 93 I HA 0.288 4.467 4.170 0.015 0.000 0.304 93 I C 0.895 176.962 176.117 -0.082 0.000 1.278 93 I CA 0.698 61.962 61.300 -0.059 0.000 1.272 93 I CB -0.193 37.718 38.000 -0.149 0.000 1.029 93 I HN 0.184 nan 8.210 nan 0.000 0.458 94 G N 1.377 110.150 108.800 -0.044 0.000 2.147 94 G HA2 -0.315 3.654 3.960 0.015 0.000 0.244 94 G HA3 -0.315 3.654 3.960 0.015 0.000 0.244 94 G C 0.316 175.187 174.900 -0.049 0.000 1.005 94 G CA 0.075 45.154 45.100 -0.035 0.000 0.713 94 G HN 0.619 nan 8.290 nan 0.000 0.515 95 C N 2.385 121.649 119.300 -0.060 0.000 2.629 95 C HA 0.696 5.165 4.460 0.015 0.000 0.410 95 C C 1.308 176.279 174.990 -0.032 0.000 1.339 95 C CA 0.814 59.799 59.018 -0.055 0.000 1.810 95 C CB -0.758 26.944 27.740 -0.064 0.000 2.549 95 C HN 1.071 nan 8.230 nan 0.000 0.589 96 T N 4.920 119.459 114.554 -0.025 0.000 2.924 96 T HA 0.656 5.015 4.350 0.015 0.000 0.291 96 T C -0.887 173.811 174.700 -0.004 0.000 1.045 96 T CA -0.928 61.163 62.100 -0.015 0.000 1.015 96 T CB 1.349 70.206 68.868 -0.019 0.000 1.103 96 T HN 0.470 nan 8.240 nan 0.000 0.496 97 L N 2.459 123.687 121.223 0.008 0.000 2.307 97 L HA 0.584 4.932 4.340 0.015 0.000 0.284 97 L C -0.499 176.397 176.870 0.043 0.000 1.023 97 L CA -0.523 54.342 54.840 0.043 0.000 0.810 97 L CB 1.145 43.249 42.059 0.074 0.000 1.231 97 L HN 0.746 nan 8.230 nan 0.000 0.423 98 N N 4.610 123.353 118.700 0.072 0.000 2.249 98 N HA 0.655 5.404 4.740 0.015 0.000 0.296 98 N C -1.166 174.439 175.510 0.160 0.000 1.051 98 N CA -0.193 52.871 53.050 0.025 0.000 0.815 98 N CB 2.692 41.184 38.487 0.008 0.000 1.487 98 N HN 0.456 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574