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 2d3o_1_S DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.300 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.106 63.100 0.011 0.000 0.800 4 P CB 0.000 31.706 31.700 0.011 0.000 0.726 5 S N 0.515 116.199 115.700 -0.026 0.000 3.146 5 S HA -0.151 4.319 4.470 0.000 0.000 0.285 5 S C 1.073 175.641 174.600 -0.053 0.000 1.293 5 S CA 1.694 59.858 58.200 -0.060 0.000 1.137 5 S CB -2.118 61.009 63.200 -0.122 0.000 1.357 5 S HN 1.791 nan 8.310 nan 0.000 0.678 6 A N -0.641 122.162 122.820 -0.030 0.000 2.832 6 A HA 0.218 4.538 4.320 0.000 0.000 0.280 6 A C 1.965 179.527 177.584 -0.036 0.000 1.464 6 A CA 1.409 53.429 52.037 -0.029 0.000 0.804 6 A CB -2.300 16.682 19.000 -0.029 0.000 1.020 6 A HN 2.616 nan 8.150 nan 0.000 0.563 7 G N -1.487 107.300 108.800 -0.023 0.000 2.295 7 G HA2 -0.025 3.935 3.960 0.000 0.000 0.287 7 G HA3 -0.025 3.935 3.960 0.000 0.000 0.287 7 G C 0.860 175.736 174.900 -0.042 0.000 1.055 7 G CA 1.274 46.365 45.100 -0.015 0.000 0.922 7 G HN 2.435 nan 8.290 nan 0.000 0.503 8 S N -0.980 114.669 115.700 -0.085 0.000 2.754 8 S HA 0.129 4.599 4.470 0.000 0.000 0.223 8 S C 1.569 176.093 174.600 -0.126 0.000 0.951 8 S CA 0.527 58.668 58.200 -0.099 0.000 0.954 8 S CB -0.261 62.873 63.200 -0.109 0.000 0.780 8 S HN 0.616 nan 8.310 nan 0.000 0.509 9 H N 1.728 120.744 119.070 -0.090 0.000 2.290 9 H HA -0.080 4.476 4.556 0.000 0.000 0.298 9 H C 1.685 177.044 175.328 0.052 0.000 1.087 9 H CA 2.341 58.348 56.048 -0.069 0.000 1.291 9 H CB -0.272 29.374 29.762 -0.194 0.000 1.369 9 H HN 0.709 nan 8.280 nan 0.000 0.492 10 H N -0.957 118.157 119.070 0.073 0.000 2.283 10 H HA 0.101 4.657 4.556 0.000 0.000 0.323 10 H C 0.994 176.312 175.328 -0.018 0.000 1.088 10 H CA 0.070 56.127 56.048 0.016 0.000 1.511 10 H CB 0.618 30.372 29.762 -0.013 0.000 1.473 10 H HN 0.151 nan 8.280 nan 0.000 0.564 11 N N -0.564 118.199 118.700 0.106 0.000 3.465 11 N HA -0.092 4.648 4.740 0.000 0.000 0.244 11 N C -1.311 174.198 175.510 -0.003 0.000 1.454 11 N CA 0.182 53.249 53.050 0.029 0.000 0.865 11 N CB 1.032 39.527 38.487 0.013 0.000 1.439 11 N HN 0.345 nan 8.380 nan 0.000 0.480 12 D N -0.231 120.159 120.400 -0.016 0.000 2.339 12 D HA 0.027 4.667 4.640 0.000 0.000 0.217 12 D C 0.338 176.615 176.300 -0.037 0.000 1.050 12 D CA 0.448 54.433 54.000 -0.024 0.000 0.856 12 D CB 0.430 41.219 40.800 -0.018 0.000 0.922 12 D HN 0.486 nan 8.370 nan 0.000 0.518 13 K N 0.261 120.630 120.400 -0.052 0.000 2.240 13 K HA 0.616 4.936 4.320 0.000 0.000 0.237 13 K C -0.359 176.146 176.600 -0.158 0.000 1.027 13 K CA -0.910 55.333 56.287 -0.075 0.000 0.937 13 K CB 1.672 34.136 32.500 -0.059 0.000 1.171 13 K HN -0.044 nan 8.250 nan 0.000 0.479 14 L N 1.525 122.632 121.223 -0.194 0.000 2.436 14 L HA 0.222 4.562 4.340 0.000 0.000 0.268 14 L C -0.048 176.612 176.870 -0.349 0.000 0.974 14 L CA -0.985 53.588 54.840 -0.445 0.000 0.826 14 L CB 1.888 43.709 42.059 -0.397 0.000 1.291 14 L HN 0.894 nan 8.230 nan 0.000 0.406 15 H N 1.177 119.992 119.070 -0.426 0.000 2.536 15 H HA 0.240 4.796 4.556 0.000 0.000 0.276 15 H C -0.534 174.744 175.328 -0.084 0.000 1.019 15 H CA -0.561 55.358 56.048 -0.214 0.000 1.159 15 H CB -0.550 29.107 29.762 -0.175 0.000 1.373 15 H HN 0.253 nan 8.280 nan 0.000 0.584 16 F N -1.350 118.769 119.950 0.282 0.000 2.706 16 F HA 0.795 5.322 4.527 0.000 0.000 0.328 16 F C -0.467 175.386 175.800 0.088 0.000 1.123 16 F CA -2.337 55.787 58.000 0.207 0.000 0.978 16 F CB 1.260 40.410 39.000 0.249 0.000 1.404 16 F HN -0.155 nan 8.300 nan 0.000 0.497 17 K N -0.221 120.418 120.400 0.399 0.000 2.158 17 K HA 0.453 4.773 4.320 0.000 0.000 0.243 17 K C -0.173 176.452 176.600 0.042 0.000 1.079 17 K CA -0.857 55.551 56.287 0.201 0.000 0.920 17 K CB 1.036 33.608 32.500 0.120 0.000 1.400 17 K HN 0.574 nan 8.250 nan 0.000 0.561 18 K N -0.205 120.203 120.400 0.014 0.000 2.506 18 K HA 0.227 4.547 4.320 0.000 0.000 0.204 18 K C 0.362 176.943 176.600 -0.032 0.000 1.045 18 K CA 0.012 56.275 56.287 -0.040 0.000 1.074 18 K CB 0.999 33.488 32.500 -0.018 0.000 0.842 18 K HN 0.704 nan 8.250 nan 0.000 0.514 19 G N 0.664 109.456 108.800 -0.015 0.000 4.000 19 G HA2 0.133 4.093 3.960 0.000 0.000 0.260 19 G HA3 0.133 4.093 3.960 0.000 0.000 0.260 19 G C -0.969 173.928 174.900 -0.006 0.000 1.047 19 G CA -0.395 44.698 45.100 -0.010 0.000 0.860 19 G HN 0.248 nan 8.290 nan 0.000 0.464 20 D N 0.544 120.941 120.400 -0.003 0.000 2.326 20 D HA 0.450 5.090 4.640 0.000 0.000 0.251 20 D C -0.292 176.003 176.300 -0.009 0.000 1.023 20 D CA -0.326 53.679 54.000 0.007 0.000 0.966 20 D CB 0.986 41.808 40.800 0.037 0.000 1.156 20 D HN -0.203 nan 8.370 nan 0.000 0.494 21 T N 0.457 115.010 114.554 -0.001 0.000 2.749 21 T HA 0.420 4.770 4.350 0.000 0.000 0.295 21 T C -0.185 174.515 174.700 -0.000 0.000 0.936 21 T CA -0.393 61.703 62.100 -0.007 0.000 1.060 21 T CB 0.445 69.310 68.868 -0.005 0.000 0.904 21 T HN 0.087 nan 8.240 nan 0.000 0.500 22 V N 5.583 125.490 119.914 -0.011 0.000 2.577 22 V HA 0.454 4.574 4.120 0.000 0.000 0.303 22 V C -0.031 176.064 176.094 0.001 0.000 1.042 22 V CA -1.151 61.152 62.300 0.005 0.000 0.872 22 V CB 1.376 33.202 31.823 0.004 0.000 0.998 22 V HN 0.793 nan 8.190 nan 0.000 0.423 23 I N 3.722 124.300 120.570 0.013 0.000 3.562 23 I HA 0.775 4.945 4.170 0.000 0.000 0.285 23 I C -0.030 176.100 176.117 0.022 0.000 1.211 23 I CA -0.992 60.315 61.300 0.012 0.000 0.887 23 I CB 0.636 38.645 38.000 0.015 0.000 1.581 23 I HN 0.259 nan 8.210 nan 0.000 0.735 24 V N 2.803 122.732 119.914 0.025 0.000 2.760 24 V HA 0.691 4.811 4.120 0.000 0.000 0.309 24 V C -0.328 175.792 176.094 0.043 0.000 1.077 24 V CA -0.520 61.801 62.300 0.036 0.000 0.910 24 V CB 1.510 33.350 31.823 0.028 0.000 1.008 24 V HN 0.860 nan 8.190 nan 0.000 0.424 25 L N 2.016 123.267 121.223 0.046 0.000 2.332 25 L HA 0.736 5.076 4.340 0.000 0.000 0.242 25 L C 0.621 177.516 176.870 0.041 0.000 1.127 25 L CA -0.307 54.558 54.840 0.041 0.000 0.948 25 L CB 0.637 42.716 42.059 0.033 0.000 1.553 25 L HN 1.179 nan 8.230 nan 0.000 0.419 26 S N -1.808 113.912 115.700 0.032 0.000 3.477 26 S HA -0.005 4.465 4.470 0.000 0.000 0.357 26 S C 0.429 175.046 174.600 0.029 0.000 1.083 26 S CA 1.303 59.520 58.200 0.029 0.000 1.042 26 S CB -2.361 60.859 63.200 0.034 0.000 0.911 26 S HN 2.368 nan 8.310 nan 0.000 0.490 27 G N 0.290 109.108 108.800 0.031 0.000 2.726 27 G HA2 0.541 4.501 3.960 0.000 0.000 0.198 27 G HA3 0.541 4.501 3.960 0.000 0.000 0.198 27 G C -1.306 173.615 174.900 0.035 0.000 1.195 27 G CA -0.376 44.743 45.100 0.032 0.000 0.951 27 G HN 0.488 nan 8.290 nan 0.000 0.532 28 K N 0.299 120.739 120.400 0.066 0.000 2.144 28 K HA 0.478 4.798 4.320 0.000 0.000 0.270 28 K C -0.683 176.029 176.600 0.187 0.000 1.005 28 K CA -0.250 56.063 56.287 0.044 0.000 0.932 28 K CB 0.154 32.678 32.500 0.040 0.000 1.021 28 K HN 0.656 nan 8.250 nan 0.000 0.462 29 H N 0.481 119.549 119.070 -0.004 0.000 3.074 29 H HA -0.136 4.420 4.556 0.000 0.000 0.321 29 H C -1.156 174.172 175.328 -0.001 0.000 0.981 29 H CA 0.560 56.606 56.048 -0.003 0.000 1.019 29 H CB -1.044 28.715 29.762 -0.004 0.000 1.593 29 H HN 0.472 nan 8.280 nan 0.000 0.355 30 K N 1.374 121.822 120.400 0.081 0.000 2.205 30 K HA 0.407 4.727 4.320 0.000 0.000 0.279 30 K C 1.267 177.896 176.600 0.048 0.000 1.027 30 K CA 0.241 56.559 56.287 0.053 0.000 0.932 30 K CB 1.481 33.996 32.500 0.026 0.000 1.032 30 K HN 0.842 nan 8.250 nan 0.000 0.466 31 G N 1.975 110.799 108.800 0.039 0.000 2.147 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 31 G C -0.106 174.812 174.900 0.029 0.000 1.005 31 G CA -0.195 44.922 45.100 0.029 0.000 0.713 31 G HN 0.581 nan 8.290 nan 0.000 0.515 32 Q N 0.879 120.702 119.800 0.037 0.000 2.361 32 Q HA 0.385 4.725 4.340 0.000 0.000 0.250 32 Q C 0.469 176.469 176.000 -0.000 0.000 1.023 32 Q CA 0.231 56.047 55.803 0.021 0.000 0.915 32 Q CB 0.951 29.704 28.738 0.024 0.000 1.238 32 Q HN 0.335 nan 8.270 nan 0.000 0.451 33 T N 1.364 115.915 114.554 -0.004 0.000 2.899 33 T HA 0.732 5.082 4.350 0.000 0.000 0.284 33 T C 0.002 174.689 174.700 -0.022 0.000 1.004 33 T CA 0.082 62.176 62.100 -0.009 0.000 1.043 33 T CB 1.054 69.919 68.868 -0.005 0.000 1.013 33 T HN 0.765 nan 8.240 nan 0.000 0.518 34 G N 1.806 110.591 108.800 -0.026 0.000 2.488 34 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 34 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 34 G C -1.833 173.044 174.900 -0.039 0.000 1.339 34 G CA -0.787 44.291 45.100 -0.036 0.000 0.803 34 G HN 0.810 nan 8.290 nan 0.000 0.482 35 K N 0.160 120.532 120.400 -0.046 0.000 2.292 35 K HA 0.642 4.962 4.320 0.000 0.000 0.257 35 K C -0.357 176.199 176.600 -0.074 0.000 0.940 35 K CA -0.630 55.626 56.287 -0.052 0.000 0.811 35 K CB 1.965 34.441 32.500 -0.039 0.000 1.120 35 K HN 0.362 nan 8.250 nan 0.000 0.428 36 V N 6.140 125.993 119.914 -0.103 0.000 2.555 36 V HA 0.101 4.221 4.120 0.000 0.000 0.286 36 V C 1.020 177.047 176.094 -0.112 0.000 1.044 36 V CA -0.202 62.007 62.300 -0.151 0.000 1.026 36 V CB 0.625 32.288 31.823 -0.266 0.000 0.981 36 V HN 0.792 nan 8.190 nan 0.000 0.480 37 L N 3.958 125.122 121.223 -0.099 0.000 2.864 37 L HA 0.383 4.723 4.340 0.000 0.000 0.177 37 L C 0.135 176.969 176.870 -0.061 0.000 1.341 37 L CA -0.098 54.703 54.840 -0.065 0.000 0.892 37 L CB -0.170 41.859 42.059 -0.050 0.000 1.290 37 L HN 0.320 nan 8.230 nan 0.000 0.545 38 L N 0.756 121.947 121.223 -0.053 0.000 2.309 38 L HA 0.744 5.084 4.340 0.000 0.000 0.282 38 L C -0.350 176.497 176.870 -0.040 0.000 1.036 38 L CA -0.041 54.779 54.840 -0.033 0.000 0.806 38 L CB 0.996 43.045 42.059 -0.016 0.000 1.220 38 L HN 0.386 nan 8.230 nan 0.000 0.429 39 A N 4.250 127.065 122.820 -0.008 0.000 2.594 39 A HA 0.775 5.095 4.320 0.000 0.000 0.296 39 A C -1.837 175.805 177.584 0.097 0.000 1.056 39 A CA -0.478 51.581 52.037 0.036 0.000 0.693 39 A CB 1.596 20.572 19.000 -0.040 0.000 1.278 39 A HN 0.416 nan 8.150 nan 0.000 0.408 40 L N 0.408 121.704 121.223 0.123 0.000 2.424 40 L HA 0.772 5.112 4.340 0.000 0.000 0.258 40 L C -2.174 174.746 176.870 0.082 0.000 0.995 40 L CA -1.562 53.333 54.840 0.092 0.000 0.821 40 L CB 1.304 43.394 42.059 0.052 0.000 1.383 40 L HN 0.343 nan 8.230 nan 0.000 0.410 41 P HA 0.045 nan 4.420 nan 0.000 0.227 41 P C 0.906 178.195 177.300 -0.018 0.000 1.161 41 P CA 0.821 63.916 63.100 -0.008 0.000 0.788 41 P CB 0.532 32.218 31.700 -0.023 0.000 0.822 42 R N 1.155 121.651 120.500 -0.006 0.000 2.155 42 R HA -0.074 4.266 4.340 0.000 0.000 0.215 42 R C 1.799 178.080 176.300 -0.031 0.000 1.123 42 R CA 1.830 57.921 56.100 -0.015 0.000 0.882 42 R CB -1.023 29.274 30.300 -0.005 0.000 0.789 42 R HN 0.221 nan 8.270 nan 0.000 0.452 43 D N 1.072 121.460 120.400 -0.021 0.000 2.378 43 D HA -0.095 4.545 4.640 0.000 0.000 0.227 43 D C -0.017 176.238 176.300 -0.074 0.000 1.012 43 D CA 0.275 54.251 54.000 -0.041 0.000 0.905 43 D CB -0.142 40.656 40.800 -0.004 0.000 0.895 43 D HN 0.145 nan 8.370 nan 0.000 0.532 44 Q N 0.651 120.429 119.800 -0.038 0.000 2.436 44 Q HA -0.199 4.141 4.340 0.000 0.000 0.362 44 Q C -1.356 174.698 176.000 0.089 0.000 1.423 44 Q CA 0.595 56.389 55.803 -0.014 0.000 1.014 44 Q CB -1.412 27.249 28.738 -0.128 0.000 1.177 44 Q HN 0.119 nan 8.270 nan 0.000 0.324 45 K N 0.531 121.017 120.400 0.143 0.000 2.316 45 K HA 0.833 5.153 4.320 0.000 0.000 0.251 45 K C -1.258 175.429 176.600 0.144 0.000 0.934 45 K CA -0.582 55.807 56.287 0.171 0.000 0.802 45 K CB 2.029 34.598 32.500 0.114 0.000 1.171 45 K HN 0.153 nan 8.250 nan 0.000 0.426 46 V N 2.803 122.781 119.914 0.106 0.000 2.588 46 V HA 0.418 4.538 4.120 0.000 0.000 0.304 46 V C -1.001 175.070 176.094 -0.038 0.000 1.042 46 V CA -0.972 61.326 62.300 -0.004 0.000 0.877 46 V CB 1.962 33.782 31.823 -0.004 0.000 0.996 46 V HN 0.438 nan 8.190 nan 0.000 0.425 47 V N 5.744 125.611 119.914 -0.079 0.000 2.275 47 V HA 0.362 4.482 4.120 0.000 0.000 0.272 47 V C -0.108 175.934 176.094 -0.087 0.000 1.028 47 V CA -0.382 61.879 62.300 -0.065 0.000 0.810 47 V CB 1.463 33.257 31.823 -0.048 0.000 1.043 47 V HN 0.636 nan 8.190 nan 0.000 0.453 48 V N 3.674 123.540 119.914 -0.081 0.000 2.481 48 V HA 0.299 4.419 4.120 0.000 0.000 0.286 48 V C 1.281 177.331 176.094 -0.072 0.000 1.042 48 V CA -0.393 61.858 62.300 -0.082 0.000 0.928 48 V CB 1.914 33.691 31.823 -0.076 0.000 0.986 48 V HN 0.841 nan 8.190 nan 0.000 0.462 49 E N 2.588 122.749 120.200 -0.066 0.000 2.472 49 E HA -0.079 4.271 4.350 0.000 0.000 0.200 49 E C 1.853 178.410 176.600 -0.071 0.000 1.046 49 E CA 0.847 57.211 56.400 -0.060 0.000 0.871 49 E CB 0.213 29.885 29.700 -0.048 0.000 0.806 49 E HN 0.980 nan 8.360 nan 0.000 0.533 50 G N 0.474 109.225 108.800 -0.082 0.000 2.425 50 G HA2 -0.122 3.838 3.960 0.000 0.000 0.213 50 G HA3 -0.122 3.838 3.960 0.000 0.000 0.213 50 G C 0.763 175.556 174.900 -0.179 0.000 1.201 50 G CA -0.136 44.900 45.100 -0.108 0.000 0.799 50 G HN 0.078 nan 8.290 nan 0.000 0.534 51 V N 2.329 122.134 119.914 -0.181 0.000 2.397 51 V HA 0.204 4.324 4.120 0.000 0.000 0.262 51 V C -0.370 175.632 176.094 -0.153 0.000 1.047 51 V CA -0.508 61.650 62.300 -0.236 0.000 1.003 51 V CB 0.565 32.291 31.823 -0.163 0.000 1.037 51 V HN 0.329 nan 8.190 nan 0.000 0.480 52 N N 5.131 123.737 118.700 -0.156 0.000 2.392 52 N HA 0.429 5.169 4.740 0.000 0.000 0.283 52 N C -1.158 174.325 175.510 -0.046 0.000 1.003 52 N CA -0.273 52.729 53.050 -0.080 0.000 0.892 52 N CB 2.071 40.521 38.487 -0.062 0.000 1.193 52 N HN 0.291 nan 8.380 nan 0.000 0.487 53 V N 4.928 124.825 119.914 -0.028 0.000 2.407 53 V HA 0.356 4.476 4.120 0.000 0.000 0.291 53 V C 0.319 176.410 176.094 -0.006 0.000 1.018 53 V CA -0.915 61.380 62.300 -0.008 0.000 0.842 53 V CB 1.427 33.246 31.823 -0.007 0.000 0.996 53 V HN 0.538 nan 8.190 nan 0.000 0.426 54 I N 4.138 124.709 120.570 0.001 0.000 2.581 54 I HA 0.134 4.304 4.170 0.000 0.000 0.285 54 I C 0.687 176.804 176.117 0.000 0.000 1.129 54 I CA 1.182 62.482 61.300 0.000 0.000 1.397 54 I CB 0.591 38.593 38.000 0.003 0.000 1.399 54 I HN 0.648 nan 8.210 nan 0.000 0.537 55 T N 7.258 121.810 114.554 -0.002 0.000 2.930 55 T HA 0.583 4.933 4.350 0.000 0.000 0.290 55 T C -0.574 174.125 174.700 -0.001 0.000 1.052 55 T CA -0.817 61.283 62.100 -0.001 0.000 1.017 55 T CB 1.758 70.624 68.868 -0.002 0.000 1.137 55 T HN 0.699 nan 8.240 nan 0.000 0.511 56 K N 2.316 122.716 120.400 -0.000 0.000 2.397 56 K HA 0.516 4.836 4.320 0.000 0.000 0.253 56 K C -0.881 175.719 176.600 -0.000 0.000 0.932 56 K CA -1.013 55.274 56.287 -0.000 0.000 0.795 56 K CB 1.446 33.946 32.500 0.000 0.000 1.159 56 K HN 0.346 nan 8.250 nan 0.000 0.424 57 N N 2.084 120.784 118.700 -0.000 0.000 2.509 57 N HA 0.299 5.039 4.740 0.000 0.000 0.287 57 N C -1.265 174.245 175.510 0.000 0.000 1.121 57 N CA -0.457 52.593 53.050 -0.000 0.000 0.977 57 N CB 1.734 40.221 38.487 -0.000 0.000 1.167 57 N HN 0.449 nan 8.380 nan 0.000 0.476 58 V N 3.569 123.483 119.914 0.001 0.000 2.409 58 V HA 0.428 4.548 4.120 0.000 0.000 0.291 58 V C -0.275 175.819 176.094 0.001 0.000 1.020 58 V CA -0.753 61.547 62.300 0.001 0.000 0.848 58 V CB 1.544 33.368 31.823 0.001 0.000 0.990 58 V HN 0.472 nan 8.190 nan 0.000 0.430 59 K N 4.754 125.154 120.400 0.001 0.000 2.463 59 K HA 0.461 4.781 4.320 0.000 0.000 0.255 59 K C -2.037 174.564 176.600 0.001 0.000 0.942 59 K CA -1.496 54.792 56.287 0.001 0.000 0.814 59 K CB 2.557 35.057 32.500 0.000 0.000 1.122 59 K HN 0.309 nan 8.250 nan 0.000 0.425 60 P HA -0.099 nan 4.420 nan 0.000 0.205 60 P C -0.405 176.895 177.300 0.000 0.000 1.181 60 P CA 0.959 64.060 63.100 0.001 0.000 0.933 60 P CB 0.323 32.023 31.700 0.001 0.000 0.775 61 S N -1.305 114.395 115.700 0.000 0.000 2.511 61 S HA 0.389 4.859 4.470 0.000 0.000 0.233 61 S C -0.554 174.046 174.600 0.000 0.000 1.104 61 S CA -0.415 57.785 58.200 0.000 0.000 1.129 61 S CB 0.669 63.869 63.200 0.000 0.000 1.159 61 S HN -0.050 nan 8.310 nan 0.000 0.451 62 M N 2.106 121.706 119.600 0.000 0.000 2.693 62 M HA 0.262 4.742 4.480 0.000 0.000 0.224 62 M C -0.279 176.021 176.300 -0.000 0.000 1.149 62 M CA -0.188 55.112 55.300 0.000 0.000 0.622 62 M CB -0.146 32.454 32.600 0.000 0.000 1.443 62 M HN 0.659 nan 8.290 nan 0.000 0.431 63 T N 2.142 116.696 114.554 0.000 0.000 2.553 63 T HA -0.156 4.194 4.350 0.000 0.000 0.502 63 T C 0.131 174.831 174.700 -0.000 0.000 0.809 63 T CA 0.316 62.416 62.100 -0.000 0.000 2.657 63 T CB -1.514 67.354 68.868 -0.000 0.000 1.692 63 T HN 0.734 nan 8.240 nan 0.000 0.515 64 N N -0.333 118.367 118.700 -0.000 0.000 2.482 64 N HA -0.127 4.613 4.740 0.000 0.000 0.288 64 N C -1.493 174.017 175.510 -0.000 0.000 1.319 64 N CA 0.523 53.572 53.050 -0.000 0.000 0.671 64 N CB -0.544 37.943 38.487 -0.000 0.000 0.911 64 N HN 0.383 nan 8.380 nan 0.000 0.531 65 P HA -0.161 nan 4.420 nan 0.000 0.200 65 P C -0.185 177.115 177.300 -0.000 0.000 1.007 65 P CA 1.022 64.122 63.100 -0.000 0.000 0.916 65 P CB 0.133 31.833 31.700 0.000 0.000 0.696 66 Q N -1.519 118.281 119.800 -0.000 0.000 2.438 66 Q HA -0.066 4.274 4.340 0.000 0.000 0.356 66 Q C -0.165 175.835 176.000 -0.000 0.000 1.438 66 Q CA 0.400 56.203 55.803 -0.000 0.000 0.973 66 Q CB -2.285 26.452 28.738 -0.000 0.000 1.151 66 Q HN 0.529 nan 8.270 nan 0.000 0.328 67 G N 0.377 109.177 108.800 -0.000 0.000 2.738 67 G HA2 0.582 4.542 3.960 0.000 0.000 0.281 67 G HA3 0.582 4.542 3.960 0.000 0.000 0.281 67 G C 0.415 175.315 174.900 -0.000 0.000 1.527 67 G CA 0.047 45.147 45.100 -0.000 0.000 1.132 67 G HN 0.420 nan 8.290 nan 0.000 0.569 68 G N 0.866 109.666 108.800 -0.000 0.000 3.048 68 G HA2 0.348 4.308 3.960 0.000 0.000 0.151 68 G HA3 0.348 4.308 3.960 0.000 0.000 0.151 68 G C 0.123 175.023 174.900 -0.000 0.000 1.803 68 G CA -0.169 44.931 45.100 -0.000 0.000 1.047 68 G HN 0.581 nan 8.290 nan 0.000 0.513 69 Q N 0.997 120.797 119.800 -0.000 0.000 2.430 69 Q HA 0.308 4.648 4.340 0.000 0.000 0.245 69 Q C -0.395 175.604 176.000 -0.001 0.000 1.021 69 Q CA -0.134 55.669 55.803 -0.000 0.000 0.867 69 Q CB 1.747 30.486 28.738 0.000 0.000 1.210 69 Q HN 0.514 nan 8.270 nan 0.000 0.487 70 E N 1.521 121.720 120.200 -0.002 0.000 2.620 70 E HA 0.062 4.412 4.350 0.000 0.000 0.255 70 E C -0.250 176.348 176.600 -0.004 0.000 1.346 70 E CA -0.401 55.997 56.400 -0.003 0.000 1.013 70 E CB 0.625 30.323 29.700 -0.004 0.000 1.131 70 E HN 0.376 nan 8.360 nan 0.000 0.608 71 Q N 1.113 120.910 119.800 -0.006 0.000 2.363 71 Q HA 0.310 4.650 4.340 0.000 0.000 0.265 71 Q C -1.079 174.914 176.000 -0.011 0.000 1.032 71 Q CA -0.283 55.515 55.803 -0.008 0.000 0.746 71 Q CB 0.847 29.579 28.738 -0.009 0.000 1.237 71 Q HN 0.382 nan 8.270 nan 0.000 0.475 72 R N 1.253 121.746 120.500 -0.012 0.000 3.018 72 R HA 0.528 4.868 4.340 0.000 0.000 0.243 72 R C -0.652 175.635 176.300 -0.020 0.000 1.315 72 R CA -0.869 55.222 56.100 -0.015 0.000 1.039 72 R CB 1.230 31.523 30.300 -0.011 0.000 1.315 72 R HN 0.531 nan 8.270 nan 0.000 0.492 73 E N 0.523 120.709 120.200 -0.022 0.000 2.259 73 E HA 0.403 4.753 4.350 0.000 0.000 0.257 73 E C -1.173 175.412 176.600 -0.025 0.000 0.998 73 E CA -0.924 55.458 56.400 -0.030 0.000 0.866 73 E CB 1.627 31.306 29.700 -0.035 0.000 1.220 73 E HN 0.138 nan 8.360 nan 0.000 0.415 74 L N 0.350 121.555 121.223 -0.031 0.000 2.386 74 L HA 0.606 4.946 4.340 0.000 0.000 0.271 74 L C -0.827 176.028 176.870 -0.025 0.000 0.993 74 L CA -0.532 54.293 54.840 -0.025 0.000 0.819 74 L CB 1.724 43.765 42.059 -0.029 0.000 1.294 74 L HN 0.593 nan 8.230 nan 0.000 0.414 75 A N 5.240 128.053 122.820 -0.011 0.000 2.351 75 A HA 0.717 5.037 4.320 0.000 0.000 0.257 75 A C -0.683 176.891 177.584 -0.017 0.000 1.087 75 A CA -0.203 51.839 52.037 0.008 0.000 0.798 75 A CB 0.140 19.166 19.000 0.044 0.000 1.033 75 A HN 0.768 nan 8.150 nan 0.000 0.488 76 L N 0.104 121.339 121.223 0.020 0.000 2.301 76 L HA 0.540 4.880 4.340 0.000 0.000 0.249 76 L C -0.211 176.779 176.870 0.200 0.000 1.069 76 L CA -1.189 53.628 54.840 -0.038 0.000 0.865 76 L CB 1.308 43.359 42.059 -0.013 0.000 1.467 76 L HN 0.785 nan 8.230 nan 0.000 0.419 77 H N -0.377 118.736 119.070 0.071 0.000 3.424 77 H HA 0.461 5.017 4.556 0.000 0.000 0.249 77 H C -0.157 175.252 175.328 0.135 0.000 1.664 77 H CA -0.823 55.276 56.048 0.084 0.000 1.629 77 H CB 0.682 30.468 29.762 0.040 0.000 1.444 77 H HN 0.580 nan 8.280 nan 0.000 0.927 78 A N 0.833 123.825 122.820 0.288 0.000 3.033 78 A HA 0.163 4.483 4.320 0.000 0.000 0.250 78 A C 0.277 177.995 177.584 0.224 0.000 1.633 78 A CA 0.269 52.462 52.037 0.260 0.000 1.290 78 A CB -1.233 17.917 19.000 0.249 0.000 1.048 78 A HN 0.487 nan 8.150 nan 0.000 0.648 79 S N -0.717 115.098 115.700 0.191 0.000 2.537 79 S HA 0.433 4.903 4.470 0.000 0.000 0.246 79 S C 0.082 174.751 174.600 0.115 0.000 1.036 79 S CA -0.507 57.771 58.200 0.129 0.000 1.041 79 S CB -0.339 62.914 63.200 0.088 0.000 0.799 79 S HN 0.612 nan 8.310 nan 0.000 0.456 80 K N -0.766 119.724 120.400 0.149 0.000 2.367 80 K HA 0.766 5.086 4.320 0.000 0.000 0.272 80 K C -1.532 175.137 176.600 0.114 0.000 1.046 80 K CA -1.120 55.240 56.287 0.122 0.000 0.895 80 K CB 0.476 33.051 32.500 0.126 0.000 1.512 80 K HN -0.031 nan 8.250 nan 0.000 0.433 81 V N 0.602 120.558 119.914 0.070 0.000 2.443 81 V HA 0.747 4.867 4.120 0.000 0.000 0.293 81 V C -0.387 175.719 176.094 0.020 0.000 1.021 81 V CA -0.775 61.529 62.300 0.006 0.000 0.848 81 V CB 1.055 32.870 31.823 -0.013 0.000 0.998 81 V HN 0.963 nan 8.190 nan 0.000 0.424 82 A N 4.425 127.245 122.820 -0.000 0.000 2.351 82 A HA 0.769 5.089 4.320 0.000 0.000 0.257 82 A C 0.087 177.682 177.584 0.017 0.000 1.087 82 A CA -0.444 51.639 52.037 0.076 0.000 0.798 82 A CB -0.015 19.128 19.000 0.238 0.000 1.033 82 A HN 1.417 nan 8.150 nan 0.000 0.488 83 L N -0.444 120.802 121.223 0.038 0.000 3.521 83 L HA -0.148 4.192 4.340 0.000 0.000 0.653 83 L C -0.653 176.219 176.870 0.004 0.000 1.077 83 L CA 0.228 55.080 54.840 0.020 0.000 1.144 83 L CB -2.112 39.959 42.059 0.020 0.000 1.447 83 L HN 0.385 nan 8.230 nan 0.000 0.811 84 V N 2.202 122.119 119.914 0.006 0.000 2.439 84 V HA 0.351 4.471 4.120 0.000 0.000 0.277 84 V C 0.662 176.758 176.094 0.003 0.000 1.008 84 V CA 0.180 62.481 62.300 0.001 0.000 0.846 84 V CB 1.419 33.243 31.823 0.002 0.000 1.031 84 V HN 0.754 nan 8.190 nan 0.000 0.441 85 D N 3.538 123.939 120.400 0.002 0.000 2.469 85 D HA 0.104 4.744 4.640 0.000 0.000 0.240 85 D C -1.443 174.858 176.300 0.001 0.000 1.087 85 D CA 0.249 54.250 54.000 0.002 0.000 0.876 85 D CB -0.054 40.748 40.800 0.002 0.000 1.160 85 D HN 0.461 nan 8.370 nan 0.000 0.497 86 P HA 0.101 nan 4.420 nan 0.000 0.269 86 P C -0.622 176.678 177.300 0.000 0.000 1.376 86 P CA 0.368 63.468 63.100 -0.000 0.000 0.775 86 P CB -0.376 31.323 31.700 -0.001 0.000 1.345 87 E N -2.088 118.113 120.200 0.001 0.000 3.065 87 E HA -0.184 4.166 4.350 0.000 0.000 0.277 87 E C -0.138 176.463 176.600 0.002 0.000 1.008 87 E CA 1.092 57.493 56.400 0.002 0.000 0.864 87 E CB -2.243 27.458 29.700 0.002 0.000 1.439 87 E HN 0.479 nan 8.360 nan 0.000 0.445 88 T N -3.664 110.891 114.554 0.001 0.000 2.942 88 T HA 0.561 4.911 4.350 0.000 0.000 0.327 88 T C 0.306 175.004 174.700 -0.003 0.000 1.360 88 T CA -0.614 61.486 62.100 -0.000 0.000 1.055 88 T CB 1.710 70.577 68.868 -0.001 0.000 1.261 88 T HN 0.284 nan 8.240 nan 0.000 0.485 89 G N 1.607 110.405 108.800 -0.003 0.000 2.398 89 G HA2 0.508 4.468 3.960 0.000 0.000 0.246 89 G HA3 0.508 4.468 3.960 0.000 0.000 0.246 89 G C -0.101 174.791 174.900 -0.014 0.000 1.289 89 G CA -0.376 44.718 45.100 -0.009 0.000 0.869 89 G HN 1.056 nan 8.290 nan 0.000 0.543 90 K N 0.844 121.231 120.400 -0.022 0.000 1.850 90 K HA 0.898 5.218 4.320 0.000 0.000 0.251 90 K C -0.066 176.509 176.600 -0.041 0.000 0.971 90 K CA -0.370 55.902 56.287 -0.025 0.000 0.853 90 K CB 1.186 33.675 32.500 -0.018 0.000 1.870 90 K HN 0.786 nan 8.250 nan 0.000 0.704 91 A N 0.158 122.955 122.820 -0.038 0.000 4.834 91 A HA 0.585 4.905 4.320 0.000 0.000 0.203 91 A C -1.397 176.166 177.584 -0.034 0.000 0.816 91 A CA -0.031 51.976 52.037 -0.050 0.000 0.730 91 A CB 0.744 19.716 19.000 -0.046 0.000 1.852 91 A HN 0.809 nan 8.150 nan 0.000 0.922 92 T N -1.694 112.843 114.554 -0.028 0.000 2.916 92 T HA 0.739 5.089 4.350 0.000 0.000 0.298 92 T C -0.284 174.408 174.700 -0.012 0.000 1.031 92 T CA -0.099 61.991 62.100 -0.016 0.000 0.993 92 T CB 1.841 70.702 68.868 -0.011 0.000 1.045 92 T HN 1.104 nan 8.240 nan 0.000 0.454 93 R N 1.155 121.650 120.500 -0.008 0.000 2.284 93 R HA 0.236 4.576 4.340 0.000 0.000 0.204 93 R C -1.447 174.850 176.300 -0.004 0.000 0.736 93 R CA 0.004 56.100 56.100 -0.007 0.000 1.059 93 R CB 0.633 30.928 30.300 -0.008 0.000 1.581 93 R HN 0.516 nan 8.270 nan 0.000 0.450 94 V N 2.869 122.782 119.914 -0.003 0.000 2.357 94 V HA 0.539 4.659 4.120 0.000 0.000 0.284 94 V C -0.711 175.383 176.094 0.001 0.000 1.018 94 V CA -0.706 61.593 62.300 -0.001 0.000 0.841 94 V CB 1.330 33.153 31.823 -0.001 0.000 0.991 94 V HN 0.113 nan 8.190 nan 0.000 0.437 95 R N 4.239 124.740 120.500 0.001 0.000 2.320 95 R HA 0.545 4.885 4.340 0.000 0.000 0.319 95 R C -0.106 176.196 176.300 0.003 0.000 0.969 95 R CA -0.530 55.572 56.100 0.003 0.000 0.857 95 R CB 1.365 31.667 30.300 0.003 0.000 1.160 95 R HN 0.850 nan 8.270 nan 0.000 0.491 96 K N 0.973 121.376 120.400 0.004 0.000 2.312 96 K HA 0.606 4.926 4.320 0.000 0.000 0.236 96 K C -0.922 175.681 176.600 0.004 0.000 1.079 96 K CA -0.985 55.304 56.287 0.004 0.000 0.900 96 K CB 1.726 34.228 32.500 0.003 0.000 1.297 96 K HN 0.508 nan 8.250 nan 0.000 0.498 97 Q N -0.269 119.534 119.800 0.004 0.000 2.462 97 Q HA 0.404 4.744 4.340 0.000 0.000 0.285 97 Q C -0.854 175.149 176.000 0.004 0.000 1.035 97 Q CA -0.912 54.894 55.803 0.004 0.000 0.799 97 Q CB 1.805 30.545 28.738 0.004 0.000 1.452 97 Q HN 0.715 nan 8.270 nan 0.000 0.404 98 I N 0.335 120.908 120.570 0.004 0.000 4.398 98 I HA 0.144 4.314 4.170 0.000 0.000 0.240 98 I C 1.027 177.146 176.117 0.004 0.000 1.053 98 I CA 0.264 61.566 61.300 0.004 0.000 1.750 98 I CB 1.256 39.258 38.000 0.004 0.000 1.561 98 I HN 0.639 nan 8.210 nan 0.000 0.454 99 V N -3.154 116.763 119.914 0.004 0.000 3.337 99 V HA 0.350 4.470 4.120 0.000 0.000 0.307 99 V C -0.575 175.522 176.094 0.004 0.000 1.505 99 V CA -0.203 62.099 62.300 0.004 0.000 1.072 99 V CB 0.301 32.127 31.823 0.004 0.000 0.929 99 V HN 0.370 nan 8.190 nan 0.000 0.455 100 D N 1.263 121.666 120.400 0.005 0.000 2.446 100 D HA 0.551 5.191 4.640 0.000 0.000 0.251 100 D C 1.172 177.475 176.300 0.005 0.000 1.137 100 D CA 0.331 54.334 54.000 0.005 0.000 0.890 100 D CB 1.183 41.987 40.800 0.006 0.000 1.071 100 D HN 0.220 nan 8.370 nan 0.000 0.528 101 G N 2.887 111.689 108.800 0.005 0.000 3.279 101 G HA2 -0.038 3.922 3.960 0.000 0.000 0.230 101 G HA3 -0.038 3.922 3.960 0.000 0.000 0.230 101 G C 0.796 175.699 174.900 0.005 0.000 1.230 101 G CA -0.112 44.990 45.100 0.004 0.000 0.891 101 G HN 0.417 nan 8.290 nan 0.000 0.518 102 K N -0.537 119.867 120.400 0.005 0.000 2.374 102 K HA 0.225 4.545 4.320 0.000 0.000 0.202 102 K C 0.268 176.872 176.600 0.007 0.000 1.040 102 K CA -0.022 56.269 56.287 0.006 0.000 1.085 102 K CB 0.816 33.320 32.500 0.006 0.000 0.873 102 K HN 0.082 nan 8.250 nan 0.000 0.539 103 K N 1.659 122.064 120.400 0.008 0.000 2.513 103 K HA 0.191 4.511 4.320 0.000 0.000 0.251 103 K C -0.848 175.758 176.600 0.010 0.000 0.939 103 K CA -0.650 55.643 56.287 0.010 0.000 0.793 103 K CB 2.099 34.606 32.500 0.012 0.000 1.241 103 K HN -0.065 nan 8.250 nan 0.000 0.431 104 V N 1.283 121.203 119.914 0.011 0.000 2.904 104 V HA 0.648 4.769 4.120 0.000 0.000 0.305 104 V C -0.364 175.737 176.094 0.012 0.000 1.067 104 V CA -0.574 61.732 62.300 0.010 0.000 1.044 104 V CB 1.326 33.154 31.823 0.009 0.000 1.050 104 V HN 0.711 nan 8.190 nan 0.000 0.475 105 R N 1.835 122.341 120.500 0.010 0.000 2.828 105 R HA 0.815 5.155 4.340 0.000 0.000 0.264 105 R C -0.818 175.488 176.300 0.010 0.000 1.022 105 R CA -0.423 55.684 56.100 0.011 0.000 1.021 105 R CB 1.950 32.255 30.300 0.009 0.000 1.163 105 R HN 1.034 nan 8.270 nan 0.000 0.494 106 V N -2.543 117.377 119.914 0.011 0.000 2.735 106 V HA 1.003 5.123 4.120 0.000 0.000 0.310 106 V C -0.601 175.497 176.094 0.005 0.000 1.061 106 V CA -0.779 61.526 62.300 0.008 0.000 0.913 106 V CB 1.674 33.504 31.823 0.012 0.000 1.005 106 V HN 1.015 nan 8.190 nan 0.000 0.428 107 A N 2.770 125.591 122.820 0.001 0.000 2.583 107 A HA 0.797 5.117 4.320 0.000 0.000 0.292 107 A C -0.439 177.143 177.584 -0.003 0.000 1.045 107 A CA 0.175 52.212 52.037 -0.000 0.000 0.672 107 A CB 1.283 20.284 19.000 0.001 0.000 1.283 107 A HN 1.440 nan 8.150 nan 0.000 0.419 108 V N -0.752 119.160 119.914 -0.004 0.000 3.054 108 V HA 0.520 4.640 4.120 0.000 0.000 0.227 108 V C 1.629 177.721 176.094 -0.004 0.000 1.252 108 V CA 1.280 63.577 62.300 -0.006 0.000 1.279 108 V CB 0.378 32.196 31.823 -0.008 0.000 1.118 108 V HN 1.719 nan 8.190 nan 0.000 0.504 109 A N -1.559 121.260 122.820 -0.003 0.000 2.653 109 A HA 0.540 4.860 4.320 0.000 0.000 0.248 109 A C 1.313 178.897 177.584 -0.001 0.000 1.211 109 A CA 0.889 52.925 52.037 -0.002 0.000 0.991 109 A CB 0.738 19.736 19.000 -0.003 0.000 1.252 109 A HN 0.276 nan 8.150 nan 0.000 0.593 110 S N -1.626 114.073 115.700 -0.001 0.000 3.169 110 S HA 0.544 5.014 4.470 0.000 0.000 0.174 110 S C 1.346 175.947 174.600 0.001 0.000 0.696 110 S CA 1.381 59.581 58.200 0.000 0.000 0.819 110 S CB 0.586 63.787 63.200 0.000 0.000 0.867 110 S HN 1.461 nan 8.310 nan 0.000 0.680 111 G N 0.619 109.420 108.800 0.002 0.000 3.110 111 G HA2 -0.006 3.954 3.960 0.000 0.000 0.205 111 G HA3 -0.006 3.954 3.960 0.000 0.000 0.205 111 G C -0.685 174.217 174.900 0.004 0.000 1.019 111 G CA -0.374 44.728 45.100 0.003 0.000 0.826 111 G HN 0.486 nan 8.290 nan 0.000 0.481 112 K N 1.656 122.059 120.400 0.004 0.000 2.154 112 K HA 0.788 5.108 4.320 0.000 0.000 0.264 112 K C 0.208 176.812 176.600 0.007 0.000 1.008 112 K CA 0.209 56.499 56.287 0.005 0.000 0.937 112 K CB 1.272 33.774 32.500 0.004 0.000 1.002 112 K HN 0.215 nan 8.250 nan 0.000 0.469 113 T N 0.000 114.560 114.554 0.009 0.000 3.816 113 T HA 0.000 4.350 4.350 0.000 0.000 0.228 113 T CA 0.000 62.108 62.100 0.013 0.000 1.349 113 T CB 0.000 68.878 68.868 0.017 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658