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 1eru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 2 V N 2.891 122.681 119.914 -0.208 0.000 2.427 2 V HA 0.183 4.305 4.120 0.003 0.000 0.268 2 V C -0.480 175.648 176.094 0.055 0.000 1.046 2 V CA 0.008 62.295 62.300 -0.022 0.000 0.970 2 V CB 0.508 32.353 31.823 0.037 0.000 1.001 2 V HN 0.403 nan 8.190 nan 0.000 0.476 3 K N 4.181 124.625 120.400 0.073 0.000 2.276 3 K HA 0.306 4.628 4.320 0.003 0.000 0.285 3 K C -0.101 176.532 176.600 0.055 0.000 1.062 3 K CA -0.453 55.865 56.287 0.051 0.000 0.918 3 K CB 0.760 33.279 32.500 0.031 0.000 1.055 3 K HN 0.526 nan 8.250 nan 0.000 0.477 4 Q N 3.815 123.640 119.800 0.042 0.000 2.307 4 Q HA 0.102 4.444 4.340 0.003 0.000 0.261 4 Q C -0.602 175.407 176.000 0.015 0.000 1.051 4 Q CA -0.020 55.799 55.803 0.027 0.000 0.911 4 Q CB 0.345 29.098 28.738 0.025 0.000 1.227 4 Q HN 0.429 nan 8.270 nan 0.000 0.418 5 I N 4.491 125.065 120.570 0.005 0.000 2.352 5 I HA 0.097 4.269 4.170 0.003 0.000 0.290 5 I C 0.405 176.521 176.117 -0.002 0.000 1.036 5 I CA 0.187 61.496 61.300 0.015 0.000 1.336 5 I CB 1.171 39.197 38.000 0.043 0.000 1.407 5 I HN 0.713 nan 8.210 nan 0.000 0.497 6 E N 4.222 124.427 120.200 0.008 0.000 2.734 6 E HA 0.175 4.527 4.350 0.003 0.000 0.211 6 E C -0.267 176.337 176.600 0.006 0.000 0.991 6 E CA -0.042 56.359 56.400 0.001 0.000 1.065 6 E CB 0.662 30.365 29.700 0.003 0.000 1.047 6 E HN 0.681 nan 8.360 nan 0.000 0.470 7 S N -1.736 113.973 115.700 0.015 0.000 2.595 7 S HA 0.329 4.801 4.470 0.003 0.000 0.270 7 S C 0.480 175.104 174.600 0.040 0.000 1.145 7 S CA -0.824 57.387 58.200 0.018 0.000 0.825 7 S CB 2.169 65.382 63.200 0.021 0.000 1.107 7 S HN -0.081 nan 8.310 nan 0.000 0.461 8 K N 0.377 120.797 120.400 0.032 0.000 2.097 8 K HA -0.076 4.246 4.320 0.003 0.000 0.206 8 K C 1.722 178.381 176.600 0.098 0.000 1.049 8 K CA 2.077 58.403 56.287 0.064 0.000 0.933 8 K CB -0.794 31.727 32.500 0.035 0.000 0.717 8 K HN 0.762 nan 8.250 nan 0.000 0.442 9 T N 0.716 115.304 114.554 0.057 0.000 2.684 9 T HA -0.182 4.170 4.350 0.003 0.000 0.267 9 T C 1.902 176.626 174.700 0.040 0.000 1.036 9 T CA 1.487 63.612 62.100 0.042 0.000 1.148 9 T CB -0.301 68.581 68.868 0.023 0.000 0.863 9 T HN 0.346 nan 8.240 nan 0.000 0.436 10 A N 0.680 123.529 122.820 0.048 0.000 1.969 10 A HA 0.075 4.397 4.320 0.003 0.000 0.218 10 A C 2.001 179.616 177.584 0.051 0.000 1.169 10 A CA 0.973 53.032 52.037 0.036 0.000 0.635 10 A CB -0.872 18.150 19.000 0.037 0.000 0.810 10 A HN 0.444 nan 8.150 nan 0.000 0.445 11 F N 0.790 120.699 119.950 -0.070 0.000 2.102 11 F HA -0.187 4.342 4.527 0.003 0.000 0.298 11 F C 2.532 178.257 175.800 -0.126 0.000 1.105 11 F CA 2.211 60.147 58.000 -0.106 0.000 1.239 11 F CB -0.419 38.527 39.000 -0.091 0.000 0.991 11 F HN 0.303 nan 8.300 nan 0.000 0.474 12 Q N -0.140 119.661 119.800 0.002 0.000 2.050 12 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 12 Q C 2.180 178.100 176.000 -0.133 0.000 0.980 12 Q CA 1.974 57.724 55.803 -0.089 0.000 0.840 12 Q CB -0.361 28.385 28.738 0.013 0.000 0.898 12 Q HN 0.558 nan 8.270 nan 0.000 0.424 13 E N 0.263 120.414 120.200 -0.082 0.000 2.107 13 E HA -0.110 4.242 4.350 0.003 0.000 0.191 13 E C 1.964 178.496 176.600 -0.113 0.000 0.982 13 E CA 0.678 57.031 56.400 -0.079 0.000 0.809 13 E CB -0.025 29.649 29.700 -0.042 0.000 0.756 13 E HN 0.315 nan 8.360 nan 0.000 0.459 14 A N 1.201 123.935 122.820 -0.144 0.000 1.933 14 A HA -0.138 4.184 4.320 0.003 0.000 0.218 14 A C 2.132 179.586 177.584 -0.217 0.000 1.175 14 A CA 0.929 52.872 52.037 -0.158 0.000 0.628 14 A CB -0.522 18.380 19.000 -0.163 0.000 0.814 14 A HN 0.145 nan 8.150 nan 0.000 0.444 15 L N -0.806 120.216 121.223 -0.335 0.000 2.275 15 L HA -0.125 4.217 4.340 0.003 0.000 0.215 15 L C 2.179 178.931 176.870 -0.197 0.000 1.119 15 L CA 1.211 55.844 54.840 -0.346 0.000 0.790 15 L CB -0.361 41.376 42.059 -0.537 0.000 0.919 15 L HN 0.427 nan 8.230 nan 0.000 0.443 16 D N 0.139 120.446 120.400 -0.156 0.000 2.162 16 D HA -0.066 4.575 4.640 0.003 0.000 0.205 16 D C 2.085 178.341 176.300 -0.074 0.000 0.964 16 D CA 1.171 55.114 54.000 -0.095 0.000 0.847 16 D CB 0.483 41.238 40.800 -0.075 0.000 0.988 16 D HN 0.253 nan 8.370 nan 0.000 0.480 17 A N 0.757 123.531 122.820 -0.077 0.000 2.066 17 A HA 0.123 4.445 4.320 0.003 0.000 0.218 17 A C 2.214 179.765 177.584 -0.055 0.000 1.157 17 A CA 1.318 53.321 52.037 -0.056 0.000 0.670 17 A CB -0.350 18.620 19.000 -0.050 0.000 0.804 17 A HN 0.237 nan 8.150 nan 0.000 0.453 18 A N -0.975 121.801 122.820 -0.073 0.000 2.131 18 A HA 0.290 4.612 4.320 0.003 0.000 0.220 18 A C 2.151 179.711 177.584 -0.039 0.000 1.158 18 A CA 1.750 53.751 52.037 -0.061 0.000 0.665 18 A CB -1.184 17.769 19.000 -0.079 0.000 0.795 18 A HN 1.914 nan 8.150 nan 0.000 0.460 19 G N 0.465 109.243 108.800 -0.036 0.000 2.602 19 G HA2 -0.439 3.522 3.960 0.003 0.000 0.310 19 G HA3 -0.439 3.522 3.960 0.003 0.000 0.310 19 G C 0.522 175.413 174.900 -0.014 0.000 1.183 19 G CA 0.821 45.908 45.100 -0.021 0.000 0.979 19 G HN 0.927 nan 8.290 nan 0.000 0.545 20 D N 1.580 121.975 120.400 -0.007 0.000 2.349 20 D HA 0.159 4.801 4.640 0.003 0.000 0.214 20 D C 0.851 177.151 176.300 -0.000 0.000 1.063 20 D CA 0.352 54.352 54.000 -0.000 0.000 0.847 20 D CB 0.037 40.839 40.800 0.003 0.000 0.933 20 D HN 0.637 nan 8.370 nan 0.000 0.513 21 K N 0.302 120.697 120.400 -0.009 0.000 2.219 21 K HA 0.211 4.533 4.320 0.003 0.000 0.258 21 K C -0.006 176.585 176.600 -0.016 0.000 1.008 21 K CA -0.893 55.386 56.287 -0.014 0.000 0.928 21 K CB 1.104 33.590 32.500 -0.024 0.000 0.983 21 K HN -0.026 nan 8.250 nan 0.000 0.484 22 L N 2.255 123.463 121.223 -0.025 0.000 2.416 22 L HA 0.087 4.429 4.340 0.003 0.000 0.272 22 L C -0.979 175.841 176.870 -0.083 0.000 1.161 22 L CA 0.227 55.056 54.840 -0.020 0.000 0.845 22 L CB 0.923 42.966 42.059 -0.028 0.000 1.119 22 L HN 0.269 nan 8.230 nan 0.000 0.464 23 V N 5.724 125.623 119.914 -0.024 0.000 2.448 23 V HA 0.496 4.618 4.120 0.003 0.000 0.295 23 V C -0.405 175.645 176.094 -0.073 0.000 1.025 23 V CA -0.770 61.478 62.300 -0.086 0.000 0.859 23 V CB 1.721 33.519 31.823 -0.041 0.000 0.988 23 V HN 0.501 nan 8.190 nan 0.000 0.431 24 V N 5.351 125.114 119.914 -0.253 0.000 2.417 24 V HA 0.564 4.685 4.120 0.003 0.000 0.291 24 V C -0.272 175.802 176.094 -0.034 0.000 1.024 24 V CA -0.562 61.559 62.300 -0.298 0.000 0.861 24 V CB 1.945 33.529 31.823 -0.399 0.000 0.985 24 V HN 0.630 nan 8.190 nan 0.000 0.436 25 V N 3.158 123.073 119.914 0.002 0.000 2.495 25 V HA 0.462 4.584 4.120 0.003 0.000 0.298 25 V C -0.632 175.384 176.094 -0.130 0.000 1.031 25 V CA -0.585 61.713 62.300 -0.004 0.000 0.871 25 V CB 2.048 33.896 31.823 0.042 0.000 0.988 25 V HN 0.907 nan 8.190 nan 0.000 0.432 26 D N 3.532 123.754 120.400 -0.296 0.000 2.373 26 D HA 0.349 4.991 4.640 0.003 0.000 0.227 26 D C -0.938 174.998 176.300 -0.606 0.000 1.091 26 D CA -0.365 53.302 54.000 -0.554 0.000 0.840 26 D CB 0.732 40.985 40.800 -0.912 0.000 1.060 26 D HN 0.264 nan 8.370 nan 0.000 0.502 27 F N 2.663 122.341 119.950 -0.454 0.000 2.375 27 F HA 0.259 4.788 4.527 0.003 0.000 0.362 27 F C 1.060 176.623 175.800 -0.395 0.000 1.129 27 F CA -0.221 57.572 58.000 -0.344 0.000 1.154 27 F CB 1.088 39.912 39.000 -0.293 0.000 1.205 27 F HN 0.149 nan 8.300 nan 0.000 0.513 28 S N 3.031 118.605 115.700 -0.210 0.000 2.715 28 S HA 0.966 5.437 4.470 0.003 0.000 0.307 28 S C -0.942 173.502 174.600 -0.259 0.000 1.119 28 S CA -0.351 57.689 58.200 -0.267 0.000 0.937 28 S CB 1.755 64.797 63.200 -0.263 0.000 1.150 28 S HN 0.771 nan 8.310 nan 0.000 0.521 29 A N 0.726 123.317 122.820 -0.382 0.000 2.594 29 A HA 0.616 4.937 4.320 0.003 0.000 0.295 29 A C 0.657 177.963 177.584 -0.464 0.000 1.071 29 A CA -0.327 51.426 52.037 -0.474 0.000 0.685 29 A CB 0.556 19.009 19.000 -0.911 0.000 1.285 29 A HN 0.777 nan 8.150 nan 0.000 0.405 30 T N 1.023 115.413 114.554 -0.273 0.000 2.720 30 T HA -0.138 4.213 4.350 0.003 0.000 0.268 30 T C 1.417 176.077 174.700 -0.067 0.000 1.037 30 T CA 2.223 64.260 62.100 -0.105 0.000 1.144 30 T CB -0.316 68.575 68.868 0.039 0.000 0.864 30 T HN 0.847 nan 8.240 nan 0.000 0.444 31 W N 0.556 121.853 121.300 -0.005 0.000 3.077 31 W HA 0.385 5.046 4.660 0.002 0.000 0.245 31 W C 0.454 176.972 176.519 -0.001 0.000 1.316 31 W CA -1.117 56.227 57.345 -0.002 0.000 1.537 31 W CB -1.258 28.199 29.460 -0.005 0.000 1.131 31 W HN 0.157 nan 8.180 nan 0.000 0.695 32 C N 3.629 122.723 119.300 -0.343 0.000 2.256 32 C HA 0.591 5.053 4.460 0.003 0.000 0.333 32 C C 2.058 176.983 174.990 -0.108 0.000 1.183 32 C CA 0.446 59.296 59.018 -0.280 0.000 1.692 32 C CB -0.174 27.226 27.740 -0.566 0.000 2.274 32 C HN 0.462 nan 8.230 nan 0.000 0.509 33 G N 6.594 115.388 108.800 -0.010 0.000 2.414 33 G HA2 -0.052 3.909 3.960 0.003 0.000 0.215 33 G HA3 -0.052 3.909 3.960 0.003 0.000 0.215 33 G C -0.137 174.767 174.900 0.008 0.000 1.188 33 G CA 0.939 46.046 45.100 0.012 0.000 0.783 33 G HN 0.677 nan 8.290 nan 0.000 0.537 34 P HA -0.131 nan 4.420 nan 0.000 0.217 34 P C 1.689 179.003 177.300 0.024 0.000 1.148 34 P CA 1.270 64.387 63.100 0.029 0.000 0.834 34 P CB -0.309 31.414 31.700 0.038 0.000 0.783 35 C N -0.037 119.241 119.300 -0.037 0.000 2.440 35 C HA -0.027 4.435 4.460 0.003 0.000 0.278 35 C C 2.750 177.729 174.990 -0.018 0.000 1.295 35 C CA 0.687 59.668 59.018 -0.062 0.000 1.738 35 C CB -1.427 26.205 27.740 -0.180 0.000 1.987 35 C HN 0.286 nan 8.230 nan 0.000 0.492 36 K N 0.500 120.889 120.400 -0.018 0.000 2.057 36 K HA -0.045 4.277 4.320 0.003 0.000 0.206 36 K C 2.039 178.667 176.600 0.046 0.000 1.050 36 K CA 1.309 57.602 56.287 0.011 0.000 0.935 36 K CB -0.219 32.285 32.500 0.006 0.000 0.715 36 K HN 0.490 nan 8.250 nan 0.000 0.439 37 M N 0.124 119.755 119.600 0.051 0.000 2.279 37 M HA -0.118 4.364 4.480 0.003 0.000 0.264 37 M C 1.943 178.307 176.300 0.108 0.000 1.062 37 M CA 1.290 56.630 55.300 0.067 0.000 1.099 37 M CB 0.116 32.750 32.600 0.057 0.000 1.394 37 M HN 0.153 nan 8.290 nan 0.000 0.426 38 I N -0.683 119.971 120.570 0.141 0.000 4.018 38 I HA -0.058 4.114 4.170 0.003 0.000 0.337 38 I C 1.680 177.972 176.117 0.291 0.000 1.327 38 I CA 0.119 61.559 61.300 0.234 0.000 1.100 38 I CB -0.060 38.110 38.000 0.284 0.000 1.025 38 I HN 0.140 nan 8.210 nan 0.000 0.396 39 K N 1.408 121.932 120.400 0.206 0.000 2.026 39 K HA -0.099 4.223 4.320 0.003 0.000 0.208 39 K C -0.639 176.117 176.600 0.261 0.000 1.048 39 K CA 1.560 57.983 56.287 0.226 0.000 0.929 39 K CB -1.023 31.556 32.500 0.132 0.000 0.713 39 K HN 0.306 nan 8.250 nan 0.000 0.439 40 P HA -0.164 nan 4.420 nan 0.000 0.216 40 P C 1.164 178.589 177.300 0.209 0.000 1.153 40 P CA 1.015 64.214 63.100 0.165 0.000 0.848 40 P CB -0.021 31.751 31.700 0.119 0.000 0.787 41 F N -0.882 119.138 119.950 0.116 0.000 2.171 41 F HA -0.143 4.387 4.527 0.004 0.000 0.300 41 F C 2.074 177.934 175.800 0.100 0.000 1.090 41 F CA 1.043 59.101 58.000 0.096 0.000 1.293 41 F CB -0.864 38.197 39.000 0.103 0.000 1.013 41 F HN -0.217 nan 8.300 nan 0.000 0.486 42 F N 0.370 120.331 119.950 0.019 0.000 2.095 42 F HA -0.214 4.315 4.527 0.003 0.000 0.298 42 F C 2.690 178.348 175.800 -0.237 0.000 1.104 42 F CA 2.424 60.369 58.000 -0.092 0.000 1.232 42 F CB -1.044 38.017 39.000 0.102 0.000 0.987 42 F HN 0.141 nan 8.300 nan 0.000 0.475 43 H N -0.664 118.301 119.070 -0.176 0.000 2.357 43 H HA -0.119 4.439 4.556 0.003 0.000 0.301 43 H C 2.591 177.692 175.328 -0.378 0.000 1.082 43 H CA 1.935 57.819 56.048 -0.273 0.000 1.342 43 H CB -0.227 29.488 29.762 -0.078 0.000 1.389 43 H HN 0.324 nan 8.280 nan 0.000 0.511 44 S N 0.051 115.648 115.700 -0.171 0.000 2.387 44 S HA -0.186 4.286 4.470 0.003 0.000 0.230 44 S C 2.146 176.487 174.600 -0.431 0.000 1.035 44 S CA 1.484 59.545 58.200 -0.232 0.000 1.014 44 S CB -0.665 62.434 63.200 -0.167 0.000 0.836 44 S HN 0.484 nan 8.310 nan 0.000 0.466 45 L N 2.034 122.843 121.223 -0.689 0.000 2.141 45 L HA -0.058 4.284 4.340 0.003 0.000 0.209 45 L C 3.024 179.334 176.870 -0.933 0.000 1.094 45 L CA 1.333 55.759 54.840 -0.691 0.000 0.763 45 L CB -0.747 40.851 42.059 -0.769 0.000 0.908 45 L HN 0.600 nan 8.230 nan 0.000 0.437 46 S N -1.098 113.757 115.700 -1.408 0.000 2.447 46 S HA -0.146 4.326 4.470 0.003 0.000 0.233 46 S C 1.588 175.907 174.600 -0.469 0.000 1.006 46 S CA 0.823 58.271 58.200 -1.254 0.000 0.957 46 S CB -0.167 62.383 63.200 -1.084 0.000 0.773 46 S HN 0.503 nan 8.310 nan 0.000 0.507 47 E N 1.014 120.984 120.200 -0.382 0.000 2.276 47 E HA 0.082 4.434 4.350 0.003 0.000 0.193 47 E C 1.981 178.482 176.600 -0.165 0.000 0.983 47 E CA 0.339 56.617 56.400 -0.204 0.000 0.861 47 E CB 0.003 29.614 29.700 -0.149 0.000 0.817 47 E HN 0.611 nan 8.360 nan 0.000 0.485 48 K N 0.439 120.717 120.400 -0.204 0.000 2.031 48 K HA -0.065 4.257 4.320 0.003 0.000 0.205 48 K C -0.121 176.304 176.600 -0.291 0.000 1.049 48 K CA 0.906 57.039 56.287 -0.257 0.000 0.939 48 K CB 0.168 32.494 32.500 -0.290 0.000 0.717 48 K HN -0.009 nan 8.250 nan 0.000 0.438 49 Y N 1.155 121.419 120.300 -0.061 0.000 2.593 49 Y HA 0.218 4.769 4.550 0.003 0.000 0.331 49 Y C 0.842 176.797 175.900 0.091 0.000 0.986 49 Y CA -0.674 57.459 58.100 0.055 0.000 1.262 49 Y CB 1.668 40.232 38.460 0.173 0.000 1.098 49 Y HN 0.036 nan 8.280 nan 0.000 0.506 50 S N 1.160 116.936 115.700 0.128 0.000 2.423 50 S HA -0.211 4.261 4.470 0.003 0.000 0.231 50 S C 1.364 176.028 174.600 0.106 0.000 1.014 50 S CA 1.402 59.655 58.200 0.088 0.000 0.965 50 S CB -0.363 62.854 63.200 0.028 0.000 0.785 50 S HN 0.889 nan 8.310 nan 0.000 0.495 51 N N 0.687 119.464 118.700 0.128 0.000 2.322 51 N HA 0.185 4.927 4.740 0.003 0.000 0.216 51 N C -0.431 175.125 175.510 0.076 0.000 1.144 51 N CA -0.182 52.923 53.050 0.092 0.000 0.830 51 N CB 0.277 38.813 38.487 0.081 0.000 1.034 51 N HN 0.054 nan 8.380 nan 0.000 0.484 52 V N 0.837 120.806 119.914 0.091 0.000 2.914 52 V HA 0.431 4.553 4.120 0.003 0.000 0.314 52 V C -0.339 175.672 176.094 -0.138 0.000 1.084 52 V CA -0.981 61.267 62.300 -0.087 0.000 0.963 52 V CB 2.197 33.893 31.823 -0.212 0.000 1.025 52 V HN 0.152 nan 8.190 nan 0.000 0.432 53 I N 2.797 123.195 120.570 -0.287 0.000 2.441 53 I HA 0.511 4.683 4.170 0.003 0.000 0.295 53 I C -1.207 174.712 176.117 -0.330 0.000 0.994 53 I CA -0.174 61.033 61.300 -0.155 0.000 1.144 53 I CB 1.584 39.521 38.000 -0.106 0.000 1.314 53 I HN 0.453 nan 8.210 nan 0.000 0.445 54 F N 6.164 126.069 119.950 -0.075 0.000 2.499 54 F HA 0.492 5.021 4.527 0.003 0.000 0.333 54 F C -0.318 175.511 175.800 0.049 0.000 1.138 54 F CA -0.656 57.312 58.000 -0.054 0.000 0.945 54 F CB 1.570 40.358 39.000 -0.353 0.000 1.181 54 F HN 0.114 nan 8.300 nan 0.000 0.435 55 L N 2.594 123.973 121.223 0.261 0.000 2.330 55 L HA 0.556 4.898 4.340 0.003 0.000 0.271 55 L C -0.418 176.542 176.870 0.149 0.000 1.013 55 L CA -1.013 53.918 54.840 0.152 0.000 0.816 55 L CB 1.903 43.984 42.059 0.038 0.000 1.287 55 L HN 0.558 nan 8.230 nan 0.000 0.435 56 E N 0.953 121.175 120.200 0.037 0.000 2.256 56 E HA 0.610 4.962 4.350 0.003 0.000 0.268 56 E C -1.873 174.618 176.600 -0.182 0.000 0.877 56 E CA -0.507 55.831 56.400 -0.104 0.000 0.757 56 E CB 2.321 32.013 29.700 -0.015 0.000 1.183 56 E HN 0.329 nan 8.360 nan 0.000 0.418 57 V N 4.266 123.968 119.914 -0.354 0.000 2.444 57 V HA 0.173 4.295 4.120 0.003 0.000 0.294 57 V C -0.398 175.565 176.094 -0.218 0.000 1.022 57 V CA -0.831 61.270 62.300 -0.331 0.000 0.850 57 V CB 1.667 33.103 31.823 -0.644 0.000 0.992 57 V HN 0.657 nan 8.190 nan 0.000 0.426 58 D N 3.844 124.174 120.400 -0.117 0.000 2.313 58 D HA 0.145 4.787 4.640 0.003 0.000 0.239 58 D C 1.218 177.503 176.300 -0.026 0.000 1.142 58 D CA -0.244 53.707 54.000 -0.081 0.000 0.847 58 D CB 2.169 42.932 40.800 -0.061 0.000 1.082 58 D HN 0.417 nan 8.370 nan 0.000 0.480 59 V N 2.086 122.006 119.914 0.010 0.000 2.469 59 V HA -0.226 3.896 4.120 0.003 0.000 0.251 59 V C 1.394 177.520 176.094 0.053 0.000 1.064 59 V CA 1.530 63.864 62.300 0.058 0.000 1.066 59 V CB -0.357 31.506 31.823 0.066 0.000 0.667 59 V HN 0.434 nan 8.190 nan 0.000 0.461 60 D N 0.844 121.281 120.400 0.061 0.000 2.144 60 D HA -0.158 4.484 4.640 0.003 0.000 0.199 60 D C 1.838 178.160 176.300 0.037 0.000 0.984 60 D CA 1.876 55.919 54.000 0.073 0.000 0.834 60 D CB -0.262 40.597 40.800 0.099 0.000 0.955 60 D HN 0.568 nan 8.370 nan 0.000 0.465 61 D N -0.076 120.334 120.400 0.016 0.000 2.183 61 D HA -0.030 4.612 4.640 0.003 0.000 0.205 61 D C 0.731 177.031 176.300 0.000 0.000 0.962 61 D CA 0.442 54.446 54.000 0.007 0.000 0.849 61 D CB -0.018 40.780 40.800 -0.003 0.000 0.978 61 D HN 0.156 nan 8.370 nan 0.000 0.488 62 C N 2.196 121.493 119.300 -0.005 0.000 2.683 62 C HA 0.249 4.711 4.460 0.003 0.000 0.371 62 C C 1.786 176.771 174.990 -0.008 0.000 1.330 62 C CA -0.773 58.235 59.018 -0.016 0.000 1.664 62 C CB -0.804 26.911 27.740 -0.043 0.000 2.051 62 C HN 0.217 nan 8.230 nan 0.000 0.544 63 Q N 0.612 120.412 119.800 -0.001 0.000 2.234 63 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 63 Q C 1.737 177.725 176.000 -0.020 0.000 0.980 63 Q CA 1.601 57.403 55.803 -0.002 0.000 0.869 63 Q CB 0.129 28.870 28.738 0.005 0.000 0.912 63 Q HN 0.697 nan 8.270 nan 0.000 0.436 64 D N 0.099 120.484 120.400 -0.026 0.000 2.077 64 D HA -0.115 4.527 4.640 0.003 0.000 0.196 64 D C 1.861 178.126 176.300 -0.058 0.000 0.986 64 D CA 0.934 54.913 54.000 -0.034 0.000 0.829 64 D CB 0.004 40.790 40.800 -0.025 0.000 0.983 64 D HN 0.007 nan 8.370 nan 0.000 0.453 65 V N 1.239 121.102 119.914 -0.085 0.000 2.407 65 V HA -0.208 3.913 4.120 0.003 0.000 0.248 65 V C 2.662 178.679 176.094 -0.128 0.000 1.055 65 V CA 1.800 63.999 62.300 -0.168 0.000 1.049 65 V CB -1.014 30.638 31.823 -0.284 0.000 0.662 65 V HN 0.303 nan 8.190 nan 0.000 0.455 66 A N -0.069 122.713 122.820 -0.064 0.000 1.877 66 A HA -0.220 4.102 4.320 0.003 0.000 0.216 66 A C 2.498 179.980 177.584 -0.169 0.000 1.186 66 A CA 2.386 54.348 52.037 -0.125 0.000 0.620 66 A CB -0.803 18.176 19.000 -0.036 0.000 0.822 66 A HN 0.518 nan 8.150 nan 0.000 0.443 67 S N -0.523 115.119 115.700 -0.098 0.000 2.368 67 S HA -0.147 4.325 4.470 0.003 0.000 0.225 67 S C 1.939 176.489 174.600 -0.083 0.000 1.030 67 S CA 1.577 59.729 58.200 -0.081 0.000 0.999 67 S CB -0.295 62.877 63.200 -0.047 0.000 0.844 67 S HN 0.630 nan 8.310 nan 0.000 0.459 68 E N 0.520 120.674 120.200 -0.076 0.000 2.051 68 E HA -0.085 4.267 4.350 0.003 0.000 0.192 68 E C 1.845 178.417 176.600 -0.047 0.000 0.991 68 E CA 1.066 57.439 56.400 -0.045 0.000 0.799 68 E CB -0.271 29.412 29.700 -0.027 0.000 0.748 68 E HN 0.502 nan 8.360 nan 0.000 0.449 69 C N 0.736 119.969 119.300 -0.112 0.000 2.576 69 C HA 0.109 4.571 4.460 0.003 0.000 0.267 69 C C 0.006 174.878 174.990 -0.198 0.000 1.364 69 C CA -0.059 58.886 59.018 -0.123 0.000 1.723 69 C CB -1.471 26.137 27.740 -0.221 0.000 1.778 69 C HN 0.455 nan 8.230 nan 0.000 0.572 70 E N -0.159 119.932 120.200 -0.182 0.000 2.230 70 E HA -0.168 4.184 4.350 0.003 0.000 0.206 70 E C -0.335 176.144 176.600 -0.201 0.000 1.309 70 E CA -0.171 56.139 56.400 -0.151 0.000 0.697 70 E CB -1.176 28.472 29.700 -0.086 0.000 1.146 70 E HN 0.453 nan 8.360 nan 0.000 0.363 71 V N 1.066 120.801 119.914 -0.298 0.000 2.555 71 V HA 0.001 4.123 4.120 0.003 0.000 0.286 71 V C 1.173 177.166 176.094 -0.168 0.000 1.044 71 V CA 0.670 62.771 62.300 -0.331 0.000 1.026 71 V CB 1.552 33.070 31.823 -0.509 0.000 0.981 71 V HN 0.281 nan 8.190 nan 0.000 0.480 72 K N 2.284 122.611 120.400 -0.122 0.000 2.312 72 K HA 0.317 4.638 4.320 0.003 0.000 0.206 72 K C 0.205 176.796 176.600 -0.016 0.000 1.121 72 K CA 0.549 56.804 56.287 -0.052 0.000 0.923 72 K CB 0.282 32.761 32.500 -0.035 0.000 1.162 72 K HN 0.706 nan 8.250 nan 0.000 0.478 73 C N 1.240 120.520 119.300 -0.033 0.000 2.486 73 C HA 0.603 5.065 4.460 0.003 0.000 0.348 73 C C -0.426 174.523 174.990 -0.068 0.000 1.203 73 C CA -1.075 57.937 59.018 -0.009 0.000 1.911 73 C CB 1.053 28.796 27.740 0.005 0.000 2.340 73 C HN 0.344 nan 8.230 nan 0.000 0.511 74 M N 3.427 122.982 119.600 -0.076 0.000 2.364 74 M HA 0.407 4.889 4.480 0.003 0.000 0.334 74 M C -2.352 173.858 176.300 -0.150 0.000 1.107 74 M CA -1.827 53.361 55.300 -0.188 0.000 0.988 74 M CB 1.340 33.745 32.600 -0.325 0.000 1.673 74 M HN 0.461 nan 8.290 nan 0.000 0.441 75 P HA 0.364 nan 4.420 nan 0.000 0.279 75 P C -0.800 176.204 177.300 -0.492 0.000 1.252 75 P CA -0.224 62.640 63.100 -0.393 0.000 0.811 75 P CB 0.939 32.337 31.700 -0.505 0.000 1.035 76 T N 1.379 115.589 114.554 -0.573 0.000 2.856 76 T HA 0.582 4.934 4.350 0.003 0.000 0.283 76 T C -0.786 173.429 174.700 -0.809 0.000 1.008 76 T CA -0.012 61.779 62.100 -0.515 0.000 0.997 76 T CB 0.292 69.004 68.868 -0.260 0.000 0.992 76 T HN 0.125 nan 8.240 nan 0.000 0.454 77 F N 2.027 121.762 119.950 -0.360 0.000 2.467 77 F HA 0.493 5.021 4.527 0.002 0.000 0.336 77 F C 0.596 176.215 175.800 -0.301 0.000 1.123 77 F CA -0.911 56.839 58.000 -0.417 0.000 0.964 77 F CB 1.627 40.226 39.000 -0.670 0.000 1.136 77 F HN 0.296 nan 8.300 nan 0.000 0.447 78 Q N 2.625 122.387 119.800 -0.063 0.000 2.345 78 Q HA 0.612 4.954 4.340 0.003 0.000 0.268 78 Q C -1.594 174.268 176.000 -0.230 0.000 1.054 78 Q CA -0.890 54.906 55.803 -0.013 0.000 0.835 78 Q CB 2.764 31.607 28.738 0.174 0.000 1.339 78 Q HN 0.506 nan 8.270 nan 0.000 0.447 79 F N 1.503 121.367 119.950 -0.142 0.000 2.507 79 F HA 0.545 5.073 4.527 0.003 0.000 0.325 79 F C -0.770 174.849 175.800 -0.302 0.000 1.116 79 F CA -0.554 57.396 58.000 -0.084 0.000 0.930 79 F CB 1.094 40.074 39.000 -0.034 0.000 1.146 79 F HN 0.379 nan 8.300 nan 0.000 0.447 80 F N 1.691 121.713 119.950 0.120 0.000 2.565 80 F HA 0.589 5.118 4.527 0.003 0.000 0.313 80 F C -0.433 175.380 175.800 0.022 0.000 1.091 80 F CA -1.071 56.961 58.000 0.054 0.000 0.915 80 F CB 2.361 41.350 39.000 -0.019 0.000 1.208 80 F HN 0.184 nan 8.300 nan 0.000 0.453 81 K N 2.198 122.710 120.400 0.187 0.000 2.613 81 K HA 0.340 4.662 4.320 0.003 0.000 0.248 81 K C -0.746 175.910 176.600 0.093 0.000 0.959 81 K CA -0.785 55.563 56.287 0.101 0.000 0.855 81 K CB 1.313 33.850 32.500 0.062 0.000 1.143 81 K HN 0.585 nan 8.250 nan 0.000 0.437 82 K N 1.404 121.841 120.400 0.062 0.000 3.096 82 K HA -0.258 4.064 4.320 0.003 0.000 0.266 82 K C 0.548 177.181 176.600 0.055 0.000 1.043 82 K CA 0.670 56.980 56.287 0.039 0.000 0.758 82 K CB -1.457 31.061 32.500 0.031 0.000 1.260 82 K HN 1.191 nan 8.250 nan 0.000 0.481 83 G N -0.234 108.613 108.800 0.078 0.000 2.212 83 G HA2 -0.372 3.590 3.960 0.003 0.000 0.266 83 G HA3 -0.372 3.590 3.960 0.003 0.000 0.266 83 G C -0.039 175.010 174.900 0.247 0.000 0.978 83 G CA 0.897 46.056 45.100 0.100 0.000 0.632 83 G HN 0.466 nan 8.290 nan 0.000 0.537 84 Q N 0.061 119.989 119.800 0.214 0.000 2.243 84 Q HA 0.536 4.878 4.340 0.003 0.000 0.252 84 Q C 0.200 176.279 176.000 0.132 0.000 0.909 84 Q CA -0.452 55.449 55.803 0.165 0.000 0.922 84 Q CB 1.411 30.198 28.738 0.082 0.000 1.215 84 Q HN 0.308 nan 8.270 nan 0.000 0.427 85 K N 1.855 122.247 120.400 -0.013 0.000 2.312 85 K HA 0.114 4.436 4.320 0.003 0.000 0.287 85 K C 0.365 176.866 176.600 -0.164 0.000 1.062 85 K CA -0.127 55.928 56.287 -0.385 0.000 0.934 85 K CB 0.546 32.813 32.500 -0.390 0.000 1.027 85 K HN 0.611 nan 8.250 nan 0.000 0.478 86 V N 0.809 120.644 119.914 -0.133 0.000 3.643 86 V HA 0.445 4.567 4.120 0.003 0.000 0.280 86 V C 0.548 176.628 176.094 -0.024 0.000 1.351 86 V CA 0.311 62.585 62.300 -0.043 0.000 1.073 86 V CB 0.153 31.970 31.823 -0.010 0.000 0.863 86 V HN 0.743 nan 8.190 nan 0.000 0.436 87 G N -0.390 108.425 108.800 0.026 0.000 2.576 87 G HA2 0.626 4.587 3.960 0.003 0.000 0.290 87 G HA3 0.626 4.587 3.960 0.003 0.000 0.290 87 G C -1.860 173.207 174.900 0.277 0.000 1.442 87 G CA -0.183 44.978 45.100 0.102 0.000 0.792 87 G HN 0.332 nan 8.290 nan 0.000 0.491 88 E N -1.104 119.299 120.200 0.339 0.000 2.431 88 E HA 0.529 4.880 4.350 0.003 0.000 0.287 88 E C -1.864 174.970 176.600 0.389 0.000 1.032 88 E CA -0.851 55.734 56.400 0.309 0.000 0.839 88 E CB 1.780 31.549 29.700 0.114 0.000 1.218 88 E HN 1.041 nan 8.360 nan 0.000 0.424 89 F N -0.247 119.873 119.950 0.283 0.000 2.713 89 F HA 0.756 5.284 4.527 0.003 0.000 0.311 89 F C -1.376 174.550 175.800 0.210 0.000 1.141 89 F CA -0.778 57.350 58.000 0.213 0.000 0.939 89 F CB 1.483 40.617 39.000 0.224 0.000 1.325 89 F HN 0.175 nan 8.300 nan 0.000 0.453 90 S N 0.154 116.039 115.700 0.309 0.000 2.568 90 S HA 0.906 5.378 4.470 0.003 0.000 0.302 90 S C -0.236 174.569 174.600 0.341 0.000 1.082 90 S CA -0.213 58.076 58.200 0.149 0.000 1.009 90 S CB 1.376 64.625 63.200 0.081 0.000 1.069 90 S HN 1.795 nan 8.310 nan 0.000 0.500 91 G N 0.513 109.452 108.800 0.232 0.000 2.674 91 G HA2 0.310 4.272 3.960 0.003 0.000 0.686 91 G HA3 0.310 4.272 3.960 0.003 0.000 0.686 91 G C -0.422 174.734 174.900 0.427 0.000 1.195 91 G CA -0.508 44.763 45.100 0.284 0.000 0.776 91 G HN 1.138 nan 8.290 nan 0.000 0.654 92 A N 1.193 124.191 122.820 0.297 0.000 3.126 92 A HA 0.563 4.885 4.320 0.003 0.000 0.268 92 A C 0.576 178.301 177.584 0.236 0.000 1.605 92 A CA 0.038 52.264 52.037 0.315 0.000 1.305 92 A CB -0.276 18.841 19.000 0.196 0.000 1.160 92 A HN 1.062 nan 8.150 nan 0.000 0.609 93 N N 1.055 119.933 118.700 0.296 0.000 2.501 93 N HA 0.191 4.933 4.740 0.003 0.000 0.245 93 N C 0.631 176.211 175.510 0.116 0.000 0.974 93 N CA -0.278 52.857 53.050 0.141 0.000 0.941 93 N CB 0.927 39.469 38.487 0.093 0.000 1.122 93 N HN 0.433 nan 8.380 nan 0.000 0.507 94 K N 2.208 122.591 120.400 -0.029 0.000 2.103 94 K HA -0.140 4.182 4.320 0.003 0.000 0.204 94 K C 1.372 177.941 176.600 -0.051 0.000 1.052 94 K CA 1.275 57.456 56.287 -0.176 0.000 0.945 94 K CB 0.309 32.350 32.500 -0.765 0.000 0.722 94 K HN 0.716 nan 8.250 nan 0.000 0.443 95 E N 1.650 121.810 120.200 -0.068 0.000 2.046 95 E HA -0.213 4.139 4.350 0.003 0.000 0.190 95 E C 2.019 178.612 176.600 -0.012 0.000 0.982 95 E CA 1.068 57.457 56.400 -0.019 0.000 0.800 95 E CB -0.118 29.556 29.700 -0.043 0.000 0.756 95 E HN 0.085 nan 8.360 nan 0.000 0.449 96 K N 0.347 120.693 120.400 -0.090 0.000 2.147 96 K HA -0.145 4.177 4.320 0.003 0.000 0.205 96 K C 2.184 178.707 176.600 -0.128 0.000 1.049 96 K CA 0.967 57.119 56.287 -0.226 0.000 0.936 96 K CB -0.131 32.081 32.500 -0.480 0.000 0.722 96 K HN 0.178 nan 8.250 nan 0.000 0.446 97 L N 1.670 122.966 121.223 0.122 0.000 2.017 97 L HA -0.166 4.176 4.340 0.003 0.000 0.208 97 L C 2.074 179.113 176.870 0.280 0.000 1.073 97 L CA 2.053 57.117 54.840 0.372 0.000 0.745 97 L CB -0.637 41.599 42.059 0.294 0.000 0.894 97 L HN 0.302 nan 8.230 nan 0.000 0.432 98 E N -0.952 119.395 120.200 0.246 0.000 2.158 98 E HA -0.112 4.239 4.350 0.003 0.000 0.191 98 E C 2.069 178.719 176.600 0.084 0.000 0.982 98 E CA 0.814 57.327 56.400 0.188 0.000 0.823 98 E CB -0.103 29.789 29.700 0.320 0.000 0.766 98 E HN 0.594 nan 8.360 nan 0.000 0.468 99 A N 0.293 123.141 122.820 0.047 0.000 1.902 99 A HA -0.167 4.155 4.320 0.003 0.000 0.217 99 A C 2.356 179.896 177.584 -0.073 0.000 1.181 99 A CA 2.012 54.039 52.037 -0.016 0.000 0.623 99 A CB -0.917 18.052 19.000 -0.053 0.000 0.818 99 A HN 0.331 nan 8.150 nan 0.000 0.443 100 T N 0.176 114.657 114.554 -0.120 0.000 2.857 100 T HA -0.023 4.329 4.350 0.003 0.000 0.266 100 T C 1.795 176.310 174.700 -0.308 0.000 1.048 100 T CA 1.268 63.199 62.100 -0.281 0.000 1.139 100 T CB -0.364 68.240 68.868 -0.441 0.000 0.874 100 T HN 0.406 nan 8.240 nan 0.000 0.455 101 I N 1.786 122.275 120.570 -0.134 0.000 2.127 101 I HA -0.211 3.961 4.170 0.003 0.000 0.241 101 I C 2.464 178.492 176.117 -0.148 0.000 1.075 101 I CA 1.141 62.380 61.300 -0.103 0.000 1.334 101 I CB -0.371 37.535 38.000 -0.157 0.000 1.040 101 I HN 0.226 nan 8.210 nan 0.000 0.405 102 N N 0.290 118.925 118.700 -0.108 0.000 2.443 102 N HA -0.196 4.546 4.740 0.003 0.000 0.184 102 N C 1.753 177.239 175.510 -0.040 0.000 1.037 102 N CA 0.905 53.939 53.050 -0.027 0.000 0.896 102 N CB -0.124 38.390 38.487 0.044 0.000 0.959 102 N HN 0.412 nan 8.380 nan 0.000 0.442 103 E N 0.983 121.132 120.200 -0.085 0.000 2.122 103 E HA 0.012 4.364 4.350 0.003 0.000 0.190 103 E C 1.650 178.198 176.600 -0.087 0.000 0.977 103 E CA 0.417 56.765 56.400 -0.086 0.000 0.820 103 E CB 0.213 29.842 29.700 -0.118 0.000 0.770 103 E HN 0.340 nan 8.360 nan 0.000 0.462 104 L N 0.377 121.531 121.223 -0.115 0.000 2.607 104 L HA 0.140 4.482 4.340 0.003 0.000 0.228 104 L C 1.119 177.966 176.870 -0.038 0.000 1.123 104 L CA -0.281 54.510 54.840 -0.081 0.000 0.890 104 L CB 0.578 42.575 42.059 -0.103 0.000 1.103 104 L HN -0.176 nan 8.230 nan 0.000 0.468 105 V N 0.000 119.893 119.914 -0.035 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 105 V CB 0.000 31.829 31.823 0.009 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556