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 2nzo_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMAVIDDFEK LDIRTGTIVK AEEFPEARVP AIKLVIDFGT EIGIKQSSAQ DATA SEQUENCE ITKRYKPEGL INKQVIAVVN FPPRRIAGFK SEVLVLGGIP GQGDVVLLQP DATA SEQUENCE DQPVPNGTKI G 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.013 0.000 0.993 0 H CA 0.000 56.055 56.048 0.011 0.000 1.023 0 H CB 0.000 29.767 29.762 0.009 0.000 1.292 1 M N 1.817 121.425 119.600 0.013 0.000 2.318 1 M HA 0.765 5.244 4.480 -0.000 0.000 0.347 1 M C 0.277 176.589 176.300 0.019 0.000 1.175 1 M CA 0.143 55.451 55.300 0.013 0.000 1.075 1 M CB 1.353 33.959 32.600 0.010 0.000 1.614 1 M HN 0.945 nan 8.290 nan 0.000 0.456 2 A N 3.119 125.952 122.820 0.022 0.000 2.392 2 A HA 0.931 5.251 4.320 -0.000 0.000 0.283 2 A C -1.432 176.171 177.584 0.032 0.000 1.197 2 A CA -0.723 51.334 52.037 0.033 0.000 0.895 2 A CB 1.483 20.511 19.000 0.047 0.000 1.400 2 A HN 0.736 nan 8.150 nan 0.000 0.461 3 V N 0.221 120.161 119.914 0.045 0.000 2.962 3 V HA 0.345 4.465 4.120 -0.000 0.000 0.313 3 V C 0.598 176.734 176.094 0.069 0.000 1.099 3 V CA -0.687 61.639 62.300 0.043 0.000 0.971 3 V CB 1.897 33.741 31.823 0.036 0.000 1.028 3 V HN 0.917 nan 8.190 nan 0.000 0.430 4 I N 2.263 122.871 120.570 0.063 0.000 2.530 4 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 4 I C 1.676 177.874 176.117 0.135 0.000 1.179 4 I CA 1.750 63.110 61.300 0.100 0.000 1.440 4 I CB -0.315 37.724 38.000 0.066 0.000 1.087 4 I HN 0.815 nan 8.210 nan 0.000 0.440 5 D N 0.298 120.751 120.400 0.088 0.000 2.183 5 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 5 D C 1.560 177.903 176.300 0.071 0.000 0.969 5 D CA 0.739 54.780 54.000 0.068 0.000 0.842 5 D CB -0.342 40.484 40.800 0.043 0.000 0.957 5 D HN 0.295 nan 8.370 nan 0.000 0.484 6 D N 0.506 120.959 120.400 0.088 0.000 2.092 6 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 6 D C 1.724 178.093 176.300 0.115 0.000 0.994 6 D CA 0.573 54.628 54.000 0.093 0.000 0.828 6 D CB -0.578 40.282 40.800 0.100 0.000 0.963 6 D HN 0.155 nan 8.370 nan 0.000 0.450 7 F N 1.644 121.605 119.950 0.018 0.000 2.102 7 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 7 F C 2.566 178.368 175.800 0.003 0.000 1.105 7 F CA 2.416 60.424 58.000 0.013 0.000 1.239 7 F CB -0.584 38.422 39.000 0.010 0.000 0.991 7 F HN 0.042 nan 8.300 nan 0.000 0.474 8 E N 0.616 120.840 120.200 0.039 0.000 2.267 8 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 8 E C 1.988 178.507 176.600 -0.135 0.000 0.998 8 E CA 1.785 58.151 56.400 -0.056 0.000 0.830 8 E CB -0.999 28.729 29.700 0.046 0.000 0.751 8 E HN 0.631 nan 8.360 nan 0.000 0.491 9 K N -0.842 119.494 120.400 -0.107 0.000 2.217 9 K HA 0.170 4.490 4.320 -0.000 0.000 0.202 9 K C 0.695 177.204 176.600 -0.150 0.000 1.051 9 K CA 0.094 56.326 56.287 -0.091 0.000 0.952 9 K CB -0.144 32.337 32.500 -0.030 0.000 0.736 9 K HN 0.333 nan 8.250 nan 0.000 0.453 10 L N 2.031 123.107 121.223 -0.246 0.000 2.410 10 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 10 L C -0.007 176.643 176.870 -0.366 0.000 1.152 10 L CA -0.365 54.279 54.840 -0.327 0.000 0.855 10 L CB 0.249 42.076 42.059 -0.387 0.000 1.129 10 L HN -0.007 nan 8.230 nan 0.000 0.463 11 D N 4.562 124.765 120.400 -0.328 0.000 2.467 11 D HA 0.385 5.025 4.640 -0.000 0.000 0.220 11 D C -0.520 175.601 176.300 -0.298 0.000 1.103 11 D CA -0.224 53.607 54.000 -0.282 0.000 0.886 11 D CB 0.503 41.163 40.800 -0.232 0.000 1.025 11 D HN 0.237 nan 8.370 nan 0.000 0.514 12 I N 4.324 124.745 120.570 -0.249 0.000 2.339 12 I HA 0.420 4.589 4.170 -0.000 0.000 0.290 12 I C 0.512 176.579 176.117 -0.083 0.000 0.994 12 I CA -0.749 60.449 61.300 -0.170 0.000 1.191 12 I CB 0.972 38.901 38.000 -0.119 0.000 1.343 12 I HN 0.003 nan 8.210 nan 0.000 0.458 13 R N 3.038 123.513 120.500 -0.041 0.000 2.795 13 R HA 0.524 4.864 4.340 -0.000 0.000 0.275 13 R C -0.488 175.930 176.300 0.197 0.000 0.981 13 R CA -0.780 55.354 56.100 0.058 0.000 0.917 13 R CB 2.242 32.556 30.300 0.023 0.000 1.202 13 R HN 0.710 nan 8.270 nan 0.000 0.469 14 T N -1.633 113.028 114.554 0.179 0.000 2.913 14 T HA 0.758 5.108 4.350 -0.000 0.000 0.287 14 T C 0.432 175.214 174.700 0.137 0.000 1.008 14 T CA -0.473 61.713 62.100 0.142 0.000 1.067 14 T CB 1.741 70.645 68.868 0.059 0.000 0.996 14 T HN 0.651 nan 8.240 nan 0.000 0.513 15 G N 0.401 109.121 108.800 -0.132 0.000 2.660 15 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 15 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 15 G C -1.236 173.430 174.900 -0.391 0.000 1.432 15 G CA -0.874 43.912 45.100 -0.524 0.000 0.807 15 G HN 0.812 nan 8.290 nan 0.000 0.485 16 T N 1.271 115.613 114.554 -0.353 0.000 2.779 16 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 16 T C 0.503 175.075 174.700 -0.213 0.000 0.987 16 T CA -0.183 61.791 62.100 -0.210 0.000 0.966 16 T CB 1.080 69.867 68.868 -0.135 0.000 0.933 16 T HN 0.394 nan 8.240 nan 0.000 0.442 17 I N 3.919 124.394 120.570 -0.158 0.000 2.587 17 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 17 I C 1.596 177.661 176.117 -0.086 0.000 1.134 17 I CA 0.072 61.301 61.300 -0.119 0.000 1.410 17 I CB 0.749 38.696 38.000 -0.090 0.000 1.392 17 I HN 0.544 nan 8.210 nan 0.000 0.545 18 V N 2.523 122.392 119.914 -0.074 0.000 3.431 18 V HA 0.300 4.420 4.120 -0.000 0.000 0.253 18 V C 0.685 176.761 176.094 -0.031 0.000 1.184 18 V CA 0.496 62.766 62.300 -0.050 0.000 1.104 18 V CB -0.271 31.524 31.823 -0.047 0.000 0.799 18 V HN 0.676 nan 8.190 nan 0.000 0.462 19 K N 0.215 120.599 120.400 -0.026 0.000 2.523 19 K HA 0.827 5.147 4.320 -0.000 0.000 0.257 19 K C -1.401 175.185 176.600 -0.024 0.000 0.932 19 K CA 0.073 56.349 56.287 -0.019 0.000 0.812 19 K CB 2.626 35.121 32.500 -0.007 0.000 1.326 19 K HN 0.412 nan 8.250 nan 0.000 0.433 20 A N 2.258 125.059 122.820 -0.032 0.000 2.520 20 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 20 A C -1.565 175.985 177.584 -0.057 0.000 1.051 20 A CA -0.628 51.383 52.037 -0.043 0.000 0.690 20 A CB 1.716 20.699 19.000 -0.028 0.000 1.281 20 A HN 0.571 nan 8.150 nan 0.000 0.402 21 E N 0.929 121.074 120.200 -0.091 0.000 2.290 21 E HA 0.496 4.846 4.350 -0.000 0.000 0.274 21 E C -0.117 176.437 176.600 -0.077 0.000 0.889 21 E CA -0.286 56.052 56.400 -0.104 0.000 0.760 21 E CB 1.859 31.445 29.700 -0.190 0.000 1.206 21 E HN 0.999 nan 8.360 nan 0.000 0.419 22 E N 2.774 122.961 120.200 -0.022 0.000 2.502 22 E HA -0.043 4.307 4.350 -0.000 0.000 0.261 22 E C -0.824 175.822 176.600 0.078 0.000 0.974 22 E CA 0.402 56.820 56.400 0.030 0.000 0.936 22 E CB 0.249 29.967 29.700 0.030 0.000 0.926 22 E HN 0.278 nan 8.360 nan 0.000 0.459 23 F N 5.177 125.074 119.950 -0.088 0.000 2.550 23 F HA 0.443 4.971 4.527 0.000 0.000 0.348 23 F C -2.229 173.536 175.800 -0.057 0.000 1.219 23 F CA -2.979 54.957 58.000 -0.106 0.000 1.203 23 F CB 2.123 41.032 39.000 -0.153 0.000 1.436 23 F HN 0.268 nan 8.300 nan 0.000 0.541 24 P HA 0.048 nan 4.420 nan 0.000 0.240 24 P C 0.743 178.020 177.300 -0.038 0.000 1.190 24 P CA 0.752 63.864 63.100 0.020 0.000 0.781 24 P CB 0.483 32.207 31.700 0.040 0.000 0.931 25 E N 0.243 120.442 120.200 -0.002 0.000 2.358 25 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 25 E C 0.982 177.418 176.600 -0.273 0.000 1.010 25 E CA 0.169 56.542 56.400 -0.044 0.000 0.856 25 E CB -0.708 29.082 29.700 0.151 0.000 0.795 25 E HN 0.173 nan 8.360 nan 0.000 0.504 26 A N 0.727 123.147 122.820 -0.667 0.000 2.440 26 A HA 0.480 4.800 4.320 -0.000 0.000 0.251 26 A C 1.733 179.132 177.584 -0.308 0.000 1.089 26 A CA 0.500 52.134 52.037 -0.672 0.000 0.779 26 A CB 0.375 18.763 19.000 -1.020 0.000 1.022 26 A HN 0.296 nan 8.150 nan 0.000 0.492 27 R N 1.942 122.318 120.500 -0.206 0.000 2.081 27 R HA 0.121 4.461 4.340 -0.000 0.000 0.235 27 R C 0.746 176.985 176.300 -0.102 0.000 1.131 27 R CA 1.961 57.990 56.100 -0.118 0.000 0.960 27 R CB -1.203 29.049 30.300 -0.079 0.000 0.856 27 R HN 0.792 nan 8.270 nan 0.000 0.436 28 V N 2.321 122.168 119.914 -0.112 0.000 2.383 28 V HA 0.313 4.432 4.120 -0.000 0.000 0.275 28 V C -2.420 173.614 176.094 -0.101 0.000 1.036 28 V CA -2.303 59.949 62.300 -0.080 0.000 0.889 28 V CB 1.569 33.361 31.823 -0.051 0.000 0.985 28 V HN 0.260 nan 8.190 nan 0.000 0.459 29 P HA 0.238 nan 4.420 nan 0.000 0.260 29 P C -0.303 176.981 177.300 -0.028 0.000 1.172 29 P CA 0.675 63.743 63.100 -0.053 0.000 0.760 29 P CB 0.479 32.169 31.700 -0.017 0.000 0.773 30 A N 3.581 126.392 122.820 -0.015 0.000 2.564 30 A HA 0.811 5.131 4.320 -0.000 0.000 0.288 30 A C -1.255 176.411 177.584 0.137 0.000 1.164 30 A CA -0.644 51.432 52.037 0.065 0.000 0.712 30 A CB 1.216 20.265 19.000 0.082 0.000 1.303 30 A HN 0.407 nan 8.150 nan 0.000 0.418 31 I N 0.785 121.430 120.570 0.125 0.000 2.498 31 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 31 I C -0.369 175.754 176.117 0.011 0.000 1.032 31 I CA -0.577 60.764 61.300 0.069 0.000 1.073 31 I CB 2.225 40.247 38.000 0.036 0.000 1.251 31 I HN 0.571 nan 8.210 nan 0.000 0.426 32 K N 6.743 127.035 120.400 -0.180 0.000 2.339 32 K HA 0.508 4.828 4.320 -0.000 0.000 0.286 32 K C -1.033 175.478 176.600 -0.147 0.000 1.050 32 K CA -0.197 55.836 56.287 -0.423 0.000 0.956 32 K CB 0.795 32.674 32.500 -1.035 0.000 0.990 32 K HN 0.421 nan 8.250 nan 0.000 0.475 33 L N 2.952 124.193 121.223 0.030 0.000 2.329 33 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 33 L C -0.554 176.391 176.870 0.124 0.000 1.014 33 L CA -1.291 53.583 54.840 0.055 0.000 0.814 33 L CB 1.807 43.892 42.059 0.043 0.000 1.257 33 L HN 0.242 nan 8.230 nan 0.000 0.424 34 V N 4.130 124.083 119.914 0.064 0.000 2.448 34 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 34 V C -0.177 175.910 176.094 -0.013 0.000 1.025 34 V CA -0.317 62.020 62.300 0.062 0.000 0.859 34 V CB 1.832 33.688 31.823 0.054 0.000 0.988 34 V HN 0.506 nan 8.190 nan 0.000 0.431 35 I N 3.330 123.881 120.570 -0.033 0.000 2.466 35 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 35 I C -0.773 175.175 176.117 -0.283 0.000 1.026 35 I CA -0.482 60.680 61.300 -0.229 0.000 1.078 35 I CB 2.127 39.910 38.000 -0.363 0.000 1.249 35 I HN 0.481 nan 8.210 nan 0.000 0.429 36 D N 5.580 125.793 120.400 -0.312 0.000 2.339 36 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 36 D C -0.075 176.027 176.300 -0.330 0.000 1.183 36 D CA 0.073 53.954 54.000 -0.198 0.000 0.859 36 D CB 0.584 41.313 40.800 -0.118 0.000 1.067 36 D HN 0.286 nan 8.370 nan 0.000 0.484 37 F N 2.316 122.256 119.950 -0.017 0.000 2.641 37 F HA 0.361 4.887 4.527 -0.000 0.000 0.302 37 F C 1.617 177.405 175.800 -0.019 0.000 1.098 37 F CA 0.441 58.428 58.000 -0.021 0.000 1.318 37 F CB 0.212 39.195 39.000 -0.028 0.000 1.035 37 F HN 0.597 nan 8.300 nan 0.000 0.551 38 G N 0.451 109.306 108.800 0.093 0.000 2.660 38 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.247 38 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.247 38 G C 0.840 175.771 174.900 0.053 0.000 1.328 38 G CA -0.185 44.948 45.100 0.055 0.000 0.884 38 G HN 0.286 nan 8.290 nan 0.000 0.531 39 T N -3.613 110.960 114.554 0.032 0.000 2.821 39 T HA 0.194 4.544 4.350 -0.000 0.000 0.267 39 T C 2.370 177.082 174.700 0.021 0.000 1.046 39 T CA 2.834 64.948 62.100 0.023 0.000 1.139 39 T CB -0.621 68.254 68.868 0.013 0.000 0.871 39 T HN 1.914 nan 8.240 nan 0.000 0.454 40 E N 1.213 121.426 120.200 0.021 0.000 2.046 40 E HA 0.120 4.470 4.350 -0.000 0.000 0.190 40 E C 2.107 178.711 176.600 0.006 0.000 0.982 40 E CA 1.309 57.714 56.400 0.008 0.000 0.800 40 E CB -0.837 28.863 29.700 0.001 0.000 0.756 40 E HN 0.776 nan 8.360 nan 0.000 0.449 41 I N -0.937 119.646 120.570 0.021 0.000 2.400 41 I HA 0.343 4.513 4.170 -0.000 0.000 0.248 41 I C 1.736 177.882 176.117 0.047 0.000 1.109 41 I CA 0.973 62.278 61.300 0.009 0.000 1.425 41 I CB 0.023 38.011 38.000 -0.019 0.000 1.094 41 I HN 0.632 nan 8.210 nan 0.000 0.425 42 G N 1.125 109.979 108.800 0.090 0.000 2.615 42 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 42 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 42 G C -0.437 174.548 174.900 0.142 0.000 1.339 42 G CA -0.810 44.340 45.100 0.083 0.000 0.884 42 G HN -0.004 nan 8.290 nan 0.000 0.559 43 I N 1.546 122.173 120.570 0.095 0.000 2.371 43 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 43 I C 0.549 176.742 176.117 0.127 0.000 1.028 43 I CA -0.247 61.113 61.300 0.100 0.000 1.345 43 I CB 1.070 39.095 38.000 0.042 0.000 1.407 43 I HN 0.399 nan 8.210 nan 0.000 0.501 44 K N 5.865 126.393 120.400 0.212 0.000 2.395 44 K HA 0.558 4.877 4.320 -0.000 0.000 0.247 44 K C -0.544 176.146 176.600 0.149 0.000 0.973 44 K CA -0.848 55.545 56.287 0.178 0.000 0.828 44 K CB 2.404 35.043 32.500 0.232 0.000 1.272 44 K HN 0.487 nan 8.250 nan 0.000 0.439 45 Q N 0.198 120.038 119.800 0.066 0.000 2.248 45 Q HA 0.544 4.884 4.340 -0.000 0.000 0.263 45 Q C -0.690 175.391 176.000 0.135 0.000 1.007 45 Q CA -0.783 55.069 55.803 0.082 0.000 0.877 45 Q CB 2.098 30.752 28.738 -0.141 0.000 1.315 45 Q HN 0.473 nan 8.270 nan 0.000 0.454 46 S N 0.100 115.963 115.700 0.271 0.000 2.536 46 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 46 S C -1.558 173.272 174.600 0.384 0.000 1.134 46 S CA -0.573 57.788 58.200 0.268 0.000 0.897 46 S CB 1.826 65.142 63.200 0.194 0.000 1.094 46 S HN 0.473 nan 8.310 nan 0.000 0.473 47 S N 2.614 118.535 115.700 0.369 0.000 2.429 47 S HA 0.766 5.236 4.470 -0.000 0.000 0.302 47 S C -0.451 174.275 174.600 0.210 0.000 1.115 47 S CA -0.328 58.072 58.200 0.335 0.000 1.095 47 S CB 0.479 63.966 63.200 0.479 0.000 0.987 47 S HN 1.003 nan 8.310 nan 0.000 0.474 48 A N 4.648 127.559 122.820 0.152 0.000 2.343 48 A HA 0.508 4.828 4.320 -0.000 0.000 0.308 48 A C -0.374 177.259 177.584 0.082 0.000 1.092 48 A CA -0.713 51.382 52.037 0.097 0.000 0.751 48 A CB 0.948 19.980 19.000 0.053 0.000 1.203 48 A HN 0.826 nan 8.150 nan 0.000 0.452 49 Q N 2.208 122.051 119.800 0.072 0.000 3.026 49 Q HA 0.281 4.621 4.340 -0.000 0.000 0.258 49 Q C 0.209 176.255 176.000 0.078 0.000 1.388 49 Q CA 0.187 56.027 55.803 0.062 0.000 1.000 49 Q CB -0.504 28.262 28.738 0.046 0.000 1.634 49 Q HN 0.754 nan 8.270 nan 0.000 0.571 50 I N -2.937 117.690 120.570 0.094 0.000 3.658 50 I HA 0.186 4.356 4.170 -0.000 0.000 0.328 50 I C 1.196 177.449 176.117 0.226 0.000 1.567 50 I CA -0.321 61.079 61.300 0.167 0.000 1.078 50 I CB 0.418 38.457 38.000 0.065 0.000 1.267 50 I HN 0.090 nan 8.210 nan 0.000 0.495 51 T N -2.802 111.832 114.554 0.133 0.000 3.085 51 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 51 T C 1.602 176.349 174.700 0.079 0.000 1.127 51 T CA 0.650 62.813 62.100 0.106 0.000 1.103 51 T CB -0.090 68.814 68.868 0.061 0.000 0.921 51 T HN 0.411 nan 8.240 nan 0.000 0.510 52 K N 1.092 121.538 120.400 0.077 0.000 2.026 52 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 52 K C 2.228 178.810 176.600 -0.030 0.000 1.048 52 K CA 1.040 57.342 56.287 0.025 0.000 0.929 52 K CB 0.027 32.542 32.500 0.026 0.000 0.713 52 K HN 0.341 nan 8.250 nan 0.000 0.439 53 R N -1.667 118.783 120.500 -0.082 0.000 2.404 53 R HA 0.137 4.477 4.340 -0.000 0.000 0.237 53 R C -0.327 175.667 176.300 -0.511 0.000 0.907 53 R CA -0.105 55.788 56.100 -0.345 0.000 1.063 53 R CB 0.688 30.648 30.300 -0.567 0.000 1.134 53 R HN 0.042 nan 8.270 nan 0.000 0.529 54 Y N 0.422 120.728 120.300 0.010 0.000 2.485 54 Y HA 0.430 4.980 4.550 -0.000 0.000 0.345 54 Y C -0.176 175.728 175.900 0.007 0.000 0.998 54 Y CA -0.996 57.110 58.100 0.009 0.000 1.059 54 Y CB 1.873 40.341 38.460 0.012 0.000 1.234 54 Y HN -0.377 nan 8.280 nan 0.000 0.461 55 K N 2.975 123.472 120.400 0.163 0.000 2.316 55 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 55 K C -2.226 174.423 176.600 0.083 0.000 0.934 55 K CA -1.993 54.349 56.287 0.092 0.000 0.802 55 K CB 2.011 34.542 32.500 0.051 0.000 1.171 55 K HN 0.229 nan 8.250 nan 0.000 0.426 56 P HA -0.266 nan 4.420 nan 0.000 0.215 56 P C 0.700 178.014 177.300 0.023 0.000 1.157 56 P CA 1.395 64.510 63.100 0.026 0.000 0.874 56 P CB 0.227 31.931 31.700 0.007 0.000 0.790 57 E N -0.629 119.585 120.200 0.022 0.000 2.472 57 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 57 E C 1.715 178.330 176.600 0.026 0.000 1.046 57 E CA 1.382 57.792 56.400 0.017 0.000 0.871 57 E CB -1.260 28.448 29.700 0.012 0.000 0.806 57 E HN 0.287 nan 8.360 nan 0.000 0.533 58 G N 0.611 109.439 108.800 0.045 0.000 3.126 58 G HA2 0.217 4.177 3.960 -0.000 0.000 0.224 58 G HA3 0.217 4.177 3.960 -0.000 0.000 0.224 58 G C 1.296 176.243 174.900 0.077 0.000 1.142 58 G CA -0.313 44.823 45.100 0.061 0.000 0.759 58 G HN 0.149 nan 8.290 nan 0.000 0.550 59 L N 0.045 121.299 121.223 0.051 0.000 2.463 59 L HA 0.384 4.724 4.340 -0.000 0.000 0.219 59 L C 0.582 177.446 176.870 -0.011 0.000 1.088 59 L CA -0.203 54.647 54.840 0.017 0.000 0.849 59 L CB 0.160 42.209 42.059 -0.016 0.000 1.012 59 L HN 0.041 nan 8.230 nan 0.000 0.468 60 I N 1.124 121.690 120.570 -0.006 0.000 2.618 60 I HA -0.086 4.084 4.170 -0.000 0.000 0.284 60 I C 0.644 176.749 176.117 -0.020 0.000 1.146 60 I CA 0.926 62.215 61.300 -0.019 0.000 1.425 60 I CB 0.172 38.164 38.000 -0.014 0.000 1.383 60 I HN 0.300 nan 8.210 nan 0.000 0.562 61 N N 1.878 120.558 118.700 -0.034 0.000 2.984 61 N HA -0.194 4.546 4.740 -0.000 0.000 0.227 61 N C -0.358 175.131 175.510 -0.035 0.000 0.903 61 N CA 0.599 53.628 53.050 -0.034 0.000 0.995 61 N CB -0.941 37.534 38.487 -0.020 0.000 1.065 61 N HN 0.554 nan 8.380 nan 0.000 0.585 62 K N 1.659 122.037 120.400 -0.038 0.000 2.298 62 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 62 K C 0.012 176.575 176.600 -0.062 0.000 1.032 62 K CA 0.152 56.417 56.287 -0.036 0.000 0.958 62 K CB 0.555 33.035 32.500 -0.033 0.000 0.978 62 K HN 0.148 nan 8.250 nan 0.000 0.472 63 Q N 2.222 121.993 119.800 -0.048 0.000 2.279 63 Q HA 0.239 4.579 4.340 -0.000 0.000 0.256 63 Q C -0.162 175.810 176.000 -0.047 0.000 0.937 63 Q CA -0.587 55.181 55.803 -0.059 0.000 0.933 63 Q CB 1.233 29.949 28.738 -0.036 0.000 1.189 63 Q HN 0.402 nan 8.270 nan 0.000 0.417 64 V N -0.461 119.415 119.914 -0.064 0.000 3.158 64 V HA 0.644 4.764 4.120 -0.000 0.000 0.315 64 V C -0.620 175.490 176.094 0.026 0.000 1.148 64 V CA -1.124 61.157 62.300 -0.030 0.000 1.042 64 V CB 1.978 33.770 31.823 -0.052 0.000 1.101 64 V HN 0.521 nan 8.190 nan 0.000 0.448 65 I N 1.665 122.270 120.570 0.059 0.000 2.436 65 I HA 0.886 5.056 4.170 -0.000 0.000 0.289 65 I C 0.154 176.339 176.117 0.113 0.000 1.010 65 I CA -0.469 60.887 61.300 0.093 0.000 1.098 65 I CB 0.928 38.968 38.000 0.068 0.000 1.266 65 I HN 1.155 nan 8.210 nan 0.000 0.434 66 A N 5.770 128.671 122.820 0.134 0.000 2.549 66 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 66 A C -1.167 176.351 177.584 -0.110 0.000 1.061 66 A CA -0.554 51.522 52.037 0.063 0.000 0.690 66 A CB 1.662 20.779 19.000 0.194 0.000 1.287 66 A HN 0.306 nan 8.150 nan 0.000 0.402 67 V N 2.632 122.421 119.914 -0.208 0.000 2.432 67 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 67 V C 1.295 177.088 176.094 -0.502 0.000 1.046 67 V CA 0.515 62.543 62.300 -0.454 0.000 0.945 67 V CB 0.971 32.331 31.823 -0.772 0.000 0.992 67 V HN 1.230 nan 8.190 nan 0.000 0.471 68 V N 1.736 121.354 119.914 -0.493 0.000 3.660 68 V HA 0.195 4.315 4.120 -0.000 0.000 0.276 68 V C 1.043 176.928 176.094 -0.347 0.000 1.317 68 V CA 0.669 62.689 62.300 -0.467 0.000 1.097 68 V CB -0.149 31.308 31.823 -0.609 0.000 0.863 68 V HN 0.889 nan 8.190 nan 0.000 0.438 69 N N -0.075 118.397 118.700 -0.380 0.000 2.389 69 N HA 0.247 4.987 4.740 -0.000 0.000 0.260 69 N C -0.421 175.030 175.510 -0.099 0.000 1.191 69 N CA -0.700 52.214 53.050 -0.228 0.000 0.885 69 N CB -0.608 37.763 38.487 -0.194 0.000 1.162 69 N HN 0.557 nan 8.380 nan 0.000 0.512 70 F N 0.919 120.821 119.950 -0.080 0.000 2.371 70 F HA 0.449 4.976 4.527 0.000 0.000 0.329 70 F C -1.386 174.383 175.800 -0.051 0.000 1.107 70 F CA -2.507 55.460 58.000 -0.056 0.000 1.137 70 F CB 0.586 39.560 39.000 -0.043 0.000 1.214 70 F HN -0.128 nan 8.300 nan 0.000 0.536 71 P HA 0.044 nan 4.420 nan 0.000 0.267 71 P C -2.482 174.857 177.300 0.065 0.000 1.200 71 P CA -0.739 62.402 63.100 0.069 0.000 0.772 71 P CB -0.253 31.465 31.700 0.029 0.000 0.855 72 P HA 0.244 nan 4.420 nan 0.000 0.274 72 P C -0.770 176.537 177.300 0.012 0.000 1.231 72 P CA -0.181 62.927 63.100 0.014 0.000 0.790 72 P CB 0.878 32.568 31.700 -0.017 0.000 0.951 73 R N 1.014 121.525 120.500 0.018 0.000 2.807 73 R HA 0.565 4.905 4.340 -0.000 0.000 0.276 73 R C 0.008 176.325 176.300 0.028 0.000 0.979 73 R CA -0.868 55.246 56.100 0.022 0.000 0.928 73 R CB 1.396 31.716 30.300 0.033 0.000 1.191 73 R HN 0.263 nan 8.270 nan 0.000 0.471 74 R N 1.901 122.423 120.500 0.037 0.000 2.196 74 R HA 0.350 4.690 4.340 -0.000 0.000 0.340 74 R C -0.444 175.928 176.300 0.119 0.000 1.043 74 R CA -0.241 55.898 56.100 0.065 0.000 0.883 74 R CB 0.573 30.903 30.300 0.051 0.000 1.078 74 R HN 0.596 nan 8.270 nan 0.000 0.462 75 I N 2.233 122.929 120.570 0.210 0.000 2.306 75 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 75 I C 0.719 177.047 176.117 0.351 0.000 1.036 75 I CA -0.151 61.295 61.300 0.244 0.000 1.221 75 I CB 1.403 39.566 38.000 0.272 0.000 1.385 75 I HN 0.749 nan 8.210 nan 0.000 0.472 76 A N 4.946 127.884 122.820 0.196 0.000 2.822 76 A HA -0.133 4.187 4.320 -0.000 0.000 0.287 76 A C 1.427 179.212 177.584 0.335 0.000 1.479 76 A CA 0.894 53.051 52.037 0.200 0.000 0.779 76 A CB -1.872 17.129 19.000 0.002 0.000 1.022 76 A HN 1.688 nan 8.150 nan 0.000 0.532 77 G N -3.365 105.587 108.800 0.253 0.000 2.176 77 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.253 77 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.253 77 G C 0.014 175.061 174.900 0.244 0.000 0.979 77 G CA 0.523 45.748 45.100 0.208 0.000 0.641 77 G HN 2.036 nan 8.290 nan 0.000 0.530 78 F N 1.902 121.932 119.950 0.133 0.000 2.427 78 F HA 0.642 5.168 4.527 -0.000 0.000 0.346 78 F C 0.520 176.349 175.800 0.049 0.000 1.120 78 F CA -1.542 56.472 58.000 0.025 0.000 1.033 78 F CB 1.190 40.119 39.000 -0.119 0.000 1.126 78 F HN 0.028 nan 8.300 nan 0.000 0.462 79 K N 4.636 124.717 120.400 -0.531 0.000 2.363 79 K HA 0.176 4.496 4.320 -0.000 0.000 0.289 79 K C -0.467 175.859 176.600 -0.458 0.000 1.063 79 K CA 0.045 56.101 56.287 -0.384 0.000 0.967 79 K CB 0.350 32.660 32.500 -0.317 0.000 0.987 79 K HN 0.618 nan 8.250 nan 0.000 0.473 80 S N 3.853 119.476 115.700 -0.128 0.000 2.429 80 S HA 0.183 4.653 4.470 -0.000 0.000 0.302 80 S C 0.083 174.688 174.600 0.008 0.000 1.115 80 S CA -0.579 57.622 58.200 0.003 0.000 1.095 80 S CB 0.962 64.254 63.200 0.153 0.000 0.987 80 S HN 0.759 nan 8.310 nan 0.000 0.474 81 E N 2.951 123.156 120.200 0.009 0.000 2.514 81 E HA 0.271 4.620 4.350 -0.000 0.000 0.215 81 E C -0.638 175.968 176.600 0.009 0.000 0.946 81 E CA 0.011 56.411 56.400 -0.001 0.000 1.038 81 E CB 1.293 30.973 29.700 -0.034 0.000 1.069 81 E HN 0.369 nan 8.360 nan 0.000 0.503 82 V N 1.517 121.460 119.914 0.049 0.000 2.888 82 V HA 0.268 4.388 4.120 -0.000 0.000 0.309 82 V C -1.634 174.517 176.094 0.096 0.000 1.114 82 V CA -0.961 61.347 62.300 0.014 0.000 0.940 82 V CB 2.558 34.390 31.823 0.016 0.000 1.021 82 V HN 0.046 nan 8.190 nan 0.000 0.426 83 L N 5.930 127.200 121.223 0.078 0.000 2.264 83 L HA 0.603 4.942 4.340 -0.000 0.000 0.287 83 L C -0.441 176.490 176.870 0.103 0.000 1.039 83 L CA 0.146 55.076 54.840 0.150 0.000 0.829 83 L CB 1.361 43.604 42.059 0.307 0.000 1.211 83 L HN 0.449 nan 8.230 nan 0.000 0.427 84 V N 6.553 126.534 119.914 0.112 0.000 2.488 84 V HA 0.217 4.337 4.120 -0.000 0.000 0.277 84 V C 0.503 176.641 176.094 0.073 0.000 1.046 84 V CA -0.377 61.978 62.300 0.091 0.000 0.986 84 V CB 0.911 32.778 31.823 0.072 0.000 0.989 84 V HN 0.582 nan 8.190 nan 0.000 0.475 85 L N 4.736 125.999 121.223 0.066 0.000 2.350 85 L HA 0.806 5.146 4.340 -0.000 0.000 0.275 85 L C 0.692 177.595 176.870 0.055 0.000 1.099 85 L CA 0.074 54.954 54.840 0.067 0.000 0.808 85 L CB 1.303 43.405 42.059 0.071 0.000 1.149 85 L HN 0.795 nan 8.230 nan 0.000 0.442 86 G N 0.881 109.718 108.800 0.062 0.000 2.718 86 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 86 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 86 G C -0.732 174.209 174.900 0.068 0.000 1.421 86 G CA -0.548 44.591 45.100 0.065 0.000 0.902 86 G HN 0.733 nan 8.290 nan 0.000 0.501 87 G N -0.791 108.051 108.800 0.070 0.000 2.483 87 G HA2 0.474 4.433 3.960 -0.000 0.000 0.248 87 G HA3 0.474 4.433 3.960 -0.000 0.000 0.248 87 G C -0.206 174.732 174.900 0.063 0.000 1.248 87 G CA -0.366 44.771 45.100 0.062 0.000 0.838 87 G HN 0.612 nan 8.290 nan 0.000 0.566 88 I N 2.768 123.370 120.570 0.052 0.000 2.503 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.277 88 I C -1.773 174.367 176.117 0.038 0.000 1.078 88 I CA -1.506 59.823 61.300 0.048 0.000 1.184 88 I CB 2.225 40.251 38.000 0.045 0.000 1.353 88 I HN 0.307 nan 8.210 nan 0.000 0.490 89 P HA 0.240 nan 4.420 nan 0.000 0.258 89 P C 0.424 177.736 177.300 0.021 0.000 1.403 89 P CA 0.135 63.250 63.100 0.026 0.000 0.826 89 P CB 0.204 31.918 31.700 0.024 0.000 1.414 90 G N -0.649 108.164 108.800 0.023 0.000 2.347 90 G HA2 0.023 3.983 3.960 -0.000 0.000 0.477 90 G HA3 0.023 3.983 3.960 -0.000 0.000 0.477 90 G C -1.532 173.380 174.900 0.020 0.000 1.349 90 G CA -1.096 44.014 45.100 0.018 0.000 1.000 90 G HN 0.110 nan 8.290 nan 0.000 0.605 91 Q N 0.242 120.051 119.800 0.016 0.000 2.262 91 Q HA 0.424 4.764 4.340 -0.000 0.000 0.298 91 Q C 1.596 177.607 176.000 0.018 0.000 1.083 91 Q CA 2.560 58.372 55.803 0.015 0.000 0.962 91 Q CB 0.052 28.796 28.738 0.010 0.000 1.104 91 Q HN 2.554 nan 8.270 nan 0.000 0.376 92 G N 3.366 112.179 108.800 0.021 0.000 2.175 92 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 92 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 92 G C -0.240 174.682 174.900 0.037 0.000 0.979 92 G CA 0.388 45.504 45.100 0.026 0.000 0.663 92 G HN 0.711 nan 8.290 nan 0.000 0.533 93 D N -0.465 119.958 120.400 0.039 0.000 2.192 93 D HA 0.630 5.270 4.640 -0.000 0.000 0.246 93 D C -0.207 176.135 176.300 0.071 0.000 1.042 93 D CA -0.334 53.695 54.000 0.049 0.000 0.847 93 D CB 1.804 42.624 40.800 0.033 0.000 1.186 93 D HN 0.226 nan 8.370 nan 0.000 0.461 94 V N 3.382 123.361 119.914 0.108 0.000 2.686 94 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 94 V C -0.584 175.642 176.094 0.220 0.000 1.065 94 V CA -0.881 61.504 62.300 0.142 0.000 0.894 94 V CB 2.101 34.006 31.823 0.138 0.000 1.004 94 V HN 0.406 nan 8.190 nan 0.000 0.424 95 V N 5.792 125.812 119.914 0.178 0.000 2.350 95 V HA 0.430 4.549 4.120 -0.000 0.000 0.285 95 V C 0.062 176.264 176.094 0.180 0.000 1.014 95 V CA -0.464 61.965 62.300 0.214 0.000 0.831 95 V CB 1.533 33.426 31.823 0.116 0.000 1.000 95 V HN 0.668 nan 8.190 nan 0.000 0.433 96 L N 5.277 126.626 121.223 0.211 0.000 2.461 96 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 96 L C 0.141 177.051 176.870 0.068 0.000 1.197 96 L CA -0.050 54.824 54.840 0.057 0.000 0.836 96 L CB 0.455 42.455 42.059 -0.098 0.000 1.105 96 L HN 0.419 nan 8.230 nan 0.000 0.477 97 L N 3.140 124.391 121.223 0.046 0.000 2.417 97 L HA 0.296 4.636 4.340 -0.000 0.000 0.268 97 L C 0.079 176.969 176.870 0.035 0.000 1.158 97 L CA -0.186 54.682 54.840 0.046 0.000 0.819 97 L CB 0.753 42.842 42.059 0.050 0.000 1.112 97 L HN 0.675 nan 8.230 nan 0.000 0.458 98 Q N 1.701 121.523 119.800 0.036 0.000 2.418 98 Q HA 0.594 4.934 4.340 -0.000 0.000 0.282 98 Q C -2.851 173.166 176.000 0.028 0.000 1.044 98 Q CA -2.016 53.803 55.803 0.027 0.000 0.813 98 Q CB 1.733 30.486 28.738 0.026 0.000 1.428 98 Q HN 0.274 nan 8.270 nan 0.000 0.402 99 P HA 0.059 nan 4.420 nan 0.000 0.271 99 P C -0.269 177.043 177.300 0.020 0.000 1.218 99 P CA -0.064 63.049 63.100 0.023 0.000 0.780 99 P CB 0.533 32.245 31.700 0.020 0.000 0.901 100 D N 0.470 120.882 120.400 0.019 0.000 2.349 100 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 100 D C 0.130 176.438 176.300 0.013 0.000 1.029 100 D CA 0.583 54.593 54.000 0.017 0.000 0.879 100 D CB 0.115 40.925 40.800 0.016 0.000 0.906 100 D HN 0.621 nan 8.370 nan 0.000 0.528 101 Q N -1.305 118.502 119.800 0.012 0.000 2.435 101 Q HA 0.522 4.862 4.340 -0.000 0.000 0.282 101 Q C -3.269 172.735 176.000 0.008 0.000 1.020 101 Q CA -2.084 53.724 55.803 0.009 0.000 0.820 101 Q CB 1.073 29.816 28.738 0.008 0.000 1.436 101 Q HN -0.230 nan 8.270 nan 0.000 0.395 102 P HA 0.151 nan 4.420 nan 0.000 0.271 102 P C -0.822 176.480 177.300 0.003 0.000 1.216 102 P CA -0.233 62.868 63.100 0.002 0.000 0.771 102 P CB 0.875 32.574 31.700 -0.001 0.000 0.864 103 V N 0.826 120.742 119.914 0.003 0.000 2.962 103 V HA 0.693 4.813 4.120 -0.000 0.000 0.313 103 V C -2.764 173.332 176.094 0.004 0.000 1.099 103 V CA -3.167 59.138 62.300 0.007 0.000 0.971 103 V CB 1.491 33.323 31.823 0.014 0.000 1.028 103 V HN 0.255 nan 8.190 nan 0.000 0.430 104 P HA 0.147 nan 4.420 nan 0.000 0.267 104 P C -0.434 176.871 177.300 0.009 0.000 1.200 104 P CA 0.107 63.210 63.100 0.005 0.000 0.772 104 P CB 0.192 31.897 31.700 0.009 0.000 0.855 105 N N 1.424 120.125 118.700 0.001 0.000 2.454 105 N HA 0.202 4.942 4.740 -0.000 0.000 0.254 105 N C 1.489 177.033 175.510 0.057 0.000 1.228 105 N CA 1.476 54.529 53.050 0.007 0.000 0.900 105 N CB -0.091 38.379 38.487 -0.029 0.000 1.089 105 N HN 0.748 nan 8.380 nan 0.000 0.449 106 G N 0.566 109.439 108.800 0.121 0.000 2.141 106 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 106 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 106 G C 0.090 175.035 174.900 0.076 0.000 0.982 106 G CA 0.283 45.463 45.100 0.134 0.000 0.662 106 G HN 0.608 nan 8.290 nan 0.000 0.527 107 T N 0.953 115.546 114.554 0.065 0.000 2.870 107 T HA 0.368 4.718 4.350 -0.000 0.000 0.300 107 T C 0.614 175.340 174.700 0.044 0.000 0.989 107 T CA 0.448 62.575 62.100 0.044 0.000 1.139 107 T CB 1.256 70.147 68.868 0.038 0.000 0.920 107 T HN 0.478 nan 8.240 nan 0.000 0.537 108 K N 2.833 123.249 120.400 0.027 0.000 2.298 108 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 108 K C -0.444 176.179 176.600 0.039 0.000 1.032 108 K CA -0.624 55.672 56.287 0.015 0.000 0.958 108 K CB 0.324 32.823 32.500 -0.002 0.000 0.978 108 K HN 0.316 nan 8.250 nan 0.000 0.472 109 I N 3.008 123.607 120.570 0.049 0.000 2.395 109 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 109 I C 0.701 176.931 176.117 0.189 0.000 1.023 109 I CA 0.418 61.782 61.300 0.107 0.000 1.350 109 I CB 1.295 39.369 38.000 0.124 0.000 1.409 109 I HN 0.756 nan 8.210 nan 0.000 0.507 110 G N 0.000 108.920 108.800 0.200 0.000 5.446 110 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 110 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 110 G CA 0.000 45.259 45.100 0.265 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925