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 3d3c_1_J DATA FIRST_RESID -2 DATA SEQUENCE LGSMQNQRIR IRLKAFDHRL IDQATAEIVE TAKRTGAQVR GPIPLPTRSR DATA SEQUENCE THLRLVDIVE PTEKTVDDLM RLDLAAGVDV QISLG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 -2 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 -2 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 -1 G N 2.190 110.990 108.800 -0.001 0.000 2.860 -1 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.347 -1 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.347 -1 G C 0.664 175.563 174.900 -0.001 0.000 1.146 -1 G CA 0.910 46.009 45.100 -0.001 0.000 1.064 -1 G HN 1.087 nan 8.290 nan 0.000 0.857 0 S N 2.016 117.715 115.700 -0.001 0.000 3.024 0 S HA 0.512 4.982 4.470 -0.000 0.000 0.316 0 S C 0.245 174.845 174.600 -0.001 0.000 1.197 0 S CA 0.289 58.488 58.200 -0.001 0.000 1.097 0 S CB -0.957 62.243 63.200 -0.001 0.000 1.471 0 S HN 0.392 nan 8.310 nan 0.000 0.543 1 M N 2.465 122.064 119.600 -0.001 0.000 2.457 1 M HA 0.403 4.883 4.480 -0.000 0.000 0.300 1 M C 0.604 176.904 176.300 -0.001 0.000 1.141 1 M CA -0.921 54.378 55.300 -0.001 0.000 0.901 1 M CB 1.733 34.333 32.600 -0.001 0.000 1.687 1 M HN 0.141 nan 8.290 nan 0.000 0.449 2 Q N 2.010 121.809 119.800 -0.001 0.000 2.084 2 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 2 Q C 0.100 176.100 176.000 -0.001 0.000 0.978 2 Q CA 1.758 57.561 55.803 -0.001 0.000 0.844 2 Q CB 0.193 28.931 28.738 -0.001 0.000 0.898 2 Q HN 0.753 nan 8.270 nan 0.000 0.426 3 N N 0.605 119.305 118.700 -0.001 0.000 2.527 3 N HA 0.044 4.784 4.740 -0.000 0.000 0.236 3 N C -0.815 174.695 175.510 -0.001 0.000 0.999 3 N CA -0.225 52.825 53.050 -0.001 0.000 0.935 3 N CB 0.338 38.824 38.487 -0.001 0.000 1.132 3 N HN 0.081 nan 8.380 nan 0.000 0.511 4 Q N 2.907 122.706 119.800 -0.001 0.000 3.151 4 Q HA 0.020 4.360 4.340 -0.000 0.000 0.277 4 Q C -0.492 175.508 176.000 -0.001 0.000 1.343 4 Q CA 0.517 56.320 55.803 -0.001 0.000 0.925 4 Q CB -0.329 28.408 28.738 -0.001 0.000 1.771 4 Q HN 0.492 nan 8.270 nan 0.000 0.514 5 R N 1.074 121.573 120.500 -0.001 0.000 2.538 5 R HA 0.482 4.822 4.340 -0.000 0.000 0.292 5 R C -1.074 175.225 176.300 -0.002 0.000 1.008 5 R CA -0.519 55.580 56.100 -0.001 0.000 0.896 5 R CB 1.149 31.448 30.300 -0.001 0.000 1.187 5 R HN 0.228 nan 8.270 nan 0.000 0.440 6 I N 4.494 125.063 120.570 -0.002 0.000 2.312 6 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 6 I C 0.055 176.171 176.117 -0.002 0.000 1.008 6 I CA -0.578 60.720 61.300 -0.002 0.000 1.226 6 I CB 1.502 39.500 38.000 -0.002 0.000 1.371 6 I HN 0.392 nan 8.210 nan 0.000 0.468 7 R N 6.806 127.304 120.500 -0.003 0.000 2.294 7 R HA 0.705 5.045 4.340 -0.000 0.000 0.319 7 R C -0.949 175.349 176.300 -0.004 0.000 0.984 7 R CA -0.535 55.564 56.100 -0.003 0.000 0.861 7 R CB 1.647 31.946 30.300 -0.002 0.000 1.104 7 R HN 0.541 nan 8.270 nan 0.000 0.451 8 I N 2.226 122.794 120.570 -0.004 0.000 2.498 8 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 8 I C -0.287 175.827 176.117 -0.005 0.000 1.032 8 I CA -0.740 60.557 61.300 -0.005 0.000 1.073 8 I CB 2.173 40.170 38.000 -0.005 0.000 1.251 8 I HN 0.374 nan 8.210 nan 0.000 0.426 9 R N 6.387 126.883 120.500 -0.007 0.000 2.480 9 R HA 0.756 5.096 4.340 -0.000 0.000 0.306 9 R C -1.826 174.467 176.300 -0.013 0.000 0.958 9 R CA -0.573 55.523 56.100 -0.008 0.000 0.861 9 R CB 1.364 31.659 30.300 -0.009 0.000 1.171 9 R HN 0.578 nan 8.270 nan 0.000 0.445 10 L N 3.846 125.062 121.223 -0.011 0.000 2.346 10 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 10 L C -0.363 176.493 176.870 -0.022 0.000 1.007 10 L CA -0.802 54.028 54.840 -0.016 0.000 0.818 10 L CB 2.031 44.085 42.059 -0.008 0.000 1.284 10 L HN 0.476 nan 8.230 nan 0.000 0.424 11 K N 2.240 122.610 120.400 -0.050 0.000 2.371 11 K HA 0.935 5.255 4.320 -0.000 0.000 0.251 11 K C -1.250 175.271 176.600 -0.133 0.000 0.934 11 K CA -0.817 55.417 56.287 -0.089 0.000 0.798 11 K CB 2.828 35.251 32.500 -0.128 0.000 1.204 11 K HN 0.696 nan 8.250 nan 0.000 0.427 12 A N 1.555 124.280 122.820 -0.158 0.000 2.599 12 A HA 0.459 4.779 4.320 -0.000 0.000 0.294 12 A C -0.834 176.661 177.584 -0.148 0.000 1.055 12 A CA -0.762 51.165 52.037 -0.183 0.000 0.683 12 A CB 0.244 19.235 19.000 -0.016 0.000 1.278 12 A HN 0.702 nan 8.150 nan 0.000 0.412 13 F N -0.015 119.973 119.950 0.063 0.000 2.569 13 F HA 0.111 4.638 4.527 -0.000 0.000 0.295 13 F C 0.848 176.748 175.800 0.167 0.000 1.115 13 F CA 0.513 58.539 58.000 0.043 0.000 1.450 13 F CB 0.651 39.660 39.000 0.014 0.000 1.107 13 F HN 0.527 nan 8.300 nan 0.000 0.563 14 D N -0.342 120.251 120.400 0.322 0.000 2.349 14 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 14 D C 0.700 177.088 176.300 0.147 0.000 1.071 14 D CA -0.345 53.784 54.000 0.215 0.000 0.832 14 D CB 0.794 41.643 40.800 0.081 0.000 1.086 14 D HN 0.316 nan 8.370 nan 0.000 0.504 15 H N 2.933 122.036 119.070 0.055 0.000 2.462 15 H HA 0.084 4.640 4.556 0.000 0.000 0.292 15 H C 1.446 176.715 175.328 -0.099 0.000 1.049 15 H CA 1.054 56.968 56.048 -0.223 0.000 1.334 15 H CB 0.172 29.581 29.762 -0.588 0.000 1.404 15 H HN 0.228 nan 8.280 nan 0.000 0.544 16 R N 0.437 120.569 120.500 -0.612 0.000 2.092 16 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 16 R C 2.223 178.439 176.300 -0.139 0.000 1.119 16 R CA 1.461 57.357 56.100 -0.340 0.000 0.970 16 R CB -0.173 29.923 30.300 -0.340 0.000 0.864 16 R HN 0.345 nan 8.270 nan 0.000 0.440 17 L N 0.077 121.240 121.223 -0.101 0.000 2.056 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 17 L C 2.425 179.281 176.870 -0.023 0.000 1.078 17 L CA 1.059 55.874 54.840 -0.041 0.000 0.749 17 L CB -0.276 41.774 42.059 -0.015 0.000 0.901 17 L HN 0.200 nan 8.230 nan 0.000 0.433 18 I N -0.198 120.366 120.570 -0.009 0.000 2.353 18 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 18 I C 1.926 178.042 176.117 -0.002 0.000 1.119 18 I CA 1.215 62.518 61.300 0.005 0.000 1.417 18 I CB -0.009 38.014 38.000 0.039 0.000 1.078 18 I HN 0.249 nan 8.210 nan 0.000 0.421 19 D N 0.056 120.451 120.400 -0.008 0.000 2.144 19 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 19 D C 1.974 178.269 176.300 -0.008 0.000 0.978 19 D CA 0.945 54.943 54.000 -0.003 0.000 0.833 19 D CB -0.129 40.678 40.800 0.011 0.000 0.961 19 D HN 0.322 nan 8.370 nan 0.000 0.470 20 Q N 1.056 120.846 119.800 -0.016 0.000 2.046 20 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 20 Q C 1.964 177.957 176.000 -0.011 0.000 0.975 20 Q CA 2.033 57.828 55.803 -0.015 0.000 0.836 20 Q CB -0.519 28.206 28.738 -0.021 0.000 0.896 20 Q HN 0.148 nan 8.270 nan 0.000 0.428 21 A N -0.554 122.260 122.820 -0.011 0.000 1.908 21 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 21 A C 2.336 179.916 177.584 -0.006 0.000 1.181 21 A CA 2.167 54.199 52.037 -0.009 0.000 0.627 21 A CB -1.238 17.756 19.000 -0.009 0.000 0.818 21 A HN 0.528 nan 8.150 nan 0.000 0.445 22 T N 0.324 114.876 114.554 -0.005 0.000 2.708 22 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 22 T C 2.238 176.936 174.700 -0.003 0.000 1.037 22 T CA 1.746 63.844 62.100 -0.003 0.000 1.146 22 T CB -0.546 68.322 68.868 -0.001 0.000 0.865 22 T HN 0.634 nan 8.240 nan 0.000 0.435 23 A N 1.510 124.328 122.820 -0.004 0.000 1.908 23 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 23 A C 2.204 179.786 177.584 -0.004 0.000 1.181 23 A CA 1.857 53.892 52.037 -0.003 0.000 0.627 23 A CB -0.576 18.421 19.000 -0.004 0.000 0.818 23 A HN 0.597 nan 8.150 nan 0.000 0.445 24 E N -0.581 119.616 120.200 -0.005 0.000 2.107 24 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 24 E C 1.891 178.488 176.600 -0.004 0.000 0.982 24 E CA 1.056 57.453 56.400 -0.005 0.000 0.809 24 E CB -0.238 29.459 29.700 -0.005 0.000 0.756 24 E HN 0.715 nan 8.360 nan 0.000 0.459 25 I N 0.566 121.133 120.570 -0.004 0.000 2.179 25 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 25 I C 2.337 178.452 176.117 -0.003 0.000 1.088 25 I CA 0.757 62.055 61.300 -0.004 0.000 1.357 25 I CB -0.232 37.766 38.000 -0.004 0.000 1.051 25 I HN -0.020 nan 8.210 nan 0.000 0.409 26 V N 0.902 120.814 119.914 -0.003 0.000 2.287 26 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 26 V C 2.514 178.606 176.094 -0.002 0.000 1.053 26 V CA 2.388 64.687 62.300 -0.002 0.000 1.027 26 V CB -0.739 31.083 31.823 -0.002 0.000 0.646 26 V HN 0.535 nan 8.190 nan 0.000 0.447 27 E N -0.089 120.109 120.200 -0.002 0.000 2.110 27 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 27 E C 2.145 178.744 176.600 -0.002 0.000 0.988 27 E CA 1.814 58.212 56.400 -0.002 0.000 0.804 27 E CB -0.154 29.544 29.700 -0.003 0.000 0.745 27 E HN 0.641 nan 8.360 nan 0.000 0.458 28 T N 0.582 115.134 114.554 -0.003 0.000 2.746 28 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 28 T C 1.863 176.561 174.700 -0.002 0.000 1.039 28 T CA 1.219 63.317 62.100 -0.002 0.000 1.142 28 T CB -0.322 68.544 68.868 -0.003 0.000 0.866 28 T HN 0.362 nan 8.240 nan 0.000 0.444 29 A N 2.105 124.924 122.820 -0.002 0.000 1.858 29 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 29 A C 2.266 179.849 177.584 -0.002 0.000 1.190 29 A CA 1.565 53.601 52.037 -0.002 0.000 0.617 29 A CB -0.431 18.568 19.000 -0.002 0.000 0.827 29 A HN 0.449 nan 8.150 nan 0.000 0.443 30 K N -0.779 119.620 120.400 -0.002 0.000 2.148 30 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 30 K C 2.249 178.849 176.600 -0.001 0.000 1.050 30 K CA 0.968 57.254 56.287 -0.001 0.000 0.942 30 K CB -0.173 32.326 32.500 -0.001 0.000 0.724 30 K HN 0.361 nan 8.250 nan 0.000 0.446 31 R N 0.528 121.027 120.500 -0.002 0.000 2.105 31 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 31 R C 1.791 178.090 176.300 -0.001 0.000 1.135 31 R CA 1.861 57.960 56.100 -0.001 0.000 0.967 31 R CB -0.285 30.014 30.300 -0.002 0.000 0.861 31 R HN 0.297 nan 8.270 nan 0.000 0.442 32 T N -3.582 110.971 114.554 -0.001 0.000 3.214 32 T HA 0.321 4.671 4.350 -0.000 0.000 0.264 32 T C 0.928 175.627 174.700 -0.001 0.000 1.012 32 T CA 0.237 62.336 62.100 -0.001 0.000 0.901 32 T CB 1.088 69.956 68.868 -0.002 0.000 1.070 32 T HN 0.383 nan 8.240 nan 0.000 0.561 33 G N 0.555 109.354 108.800 -0.001 0.000 2.143 33 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.249 33 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.249 33 G C 0.301 175.200 174.900 -0.001 0.000 0.981 33 G CA -0.147 44.953 45.100 -0.001 0.000 0.665 33 G HN 1.150 nan 8.290 nan 0.000 0.528 34 A N -1.030 121.789 122.820 -0.001 0.000 2.247 34 A HA 0.902 5.222 4.320 -0.000 0.000 0.313 34 A C 0.213 177.796 177.584 -0.001 0.000 1.109 34 A CA -0.271 51.766 52.037 -0.001 0.000 0.890 34 A CB 0.944 19.943 19.000 -0.001 0.000 1.239 34 A HN 0.300 nan 8.150 nan 0.000 0.506 35 Q N -0.897 118.903 119.800 -0.001 0.000 2.433 35 Q HA 0.599 4.939 4.340 -0.000 0.000 0.279 35 Q C -1.574 174.425 176.000 -0.001 0.000 1.105 35 Q CA -0.642 55.160 55.803 -0.001 0.000 0.815 35 Q CB 2.121 30.859 28.738 -0.001 0.000 1.403 35 Q HN 0.450 nan 8.270 nan 0.000 0.435 36 V N 1.842 121.756 119.914 -0.001 0.000 2.555 36 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 36 V C -0.603 175.490 176.094 -0.001 0.000 1.038 36 V CA -0.634 61.666 62.300 -0.001 0.000 0.887 36 V CB 1.911 33.734 31.823 -0.001 0.000 0.991 36 V HN 0.514 nan 8.190 nan 0.000 0.434 37 R N 3.039 123.538 120.500 -0.001 0.000 2.514 37 R HA 0.688 5.028 4.340 -0.000 0.000 0.301 37 R C 0.516 176.816 176.300 -0.000 0.000 0.962 37 R CA 0.394 56.494 56.100 -0.000 0.000 0.882 37 R CB 1.532 31.832 30.300 -0.000 0.000 1.143 37 R HN 1.097 nan 8.270 nan 0.000 0.452 38 G N 4.062 112.862 108.800 0.000 0.000 2.539 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 38 G C -2.311 172.589 174.900 0.000 0.000 1.233 38 G CA -0.681 44.419 45.100 0.001 0.000 0.936 38 G HN 0.498 nan 8.290 nan 0.000 0.571 39 P HA 0.537 nan 4.420 nan 0.000 0.272 39 P C -0.083 177.218 177.300 0.002 0.000 1.223 39 P CA 0.189 63.290 63.100 0.001 0.000 0.784 39 P CB 0.765 32.465 31.700 0.001 0.000 0.923 40 I N -1.167 119.405 120.570 0.003 0.000 2.608 40 I HA 0.634 4.804 4.170 -0.000 0.000 0.295 40 I C -2.850 173.272 176.117 0.008 0.000 1.049 40 I CA -3.329 57.974 61.300 0.004 0.000 1.063 40 I CB 2.424 40.427 38.000 0.004 0.000 1.248 40 I HN 0.046 nan 8.210 nan 0.000 0.424 41 P HA 0.445 nan 4.420 nan 0.000 0.290 41 P C -0.973 176.339 177.300 0.021 0.000 1.276 41 P CA -0.359 62.751 63.100 0.017 0.000 0.808 41 P CB 1.517 33.224 31.700 0.012 0.000 0.966 42 L N 4.342 125.583 121.223 0.029 0.000 2.399 42 L HA 0.453 4.793 4.340 -0.000 0.000 0.265 42 L C -1.885 175.006 176.870 0.035 0.000 1.089 42 L CA -2.336 52.520 54.840 0.026 0.000 0.802 42 L CB 0.209 42.281 42.059 0.022 0.000 1.180 42 L HN 0.197 nan 8.230 nan 0.000 0.454 43 P HA 0.010 nan 4.420 nan 0.000 0.261 43 P C -0.615 176.706 177.300 0.036 0.000 1.183 43 P CA 0.034 63.152 63.100 0.029 0.000 0.761 43 P CB 0.203 31.915 31.700 0.019 0.000 0.785 44 T N 4.267 118.851 114.554 0.051 0.000 2.902 44 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 44 T C 0.456 175.164 174.700 0.014 0.000 1.012 44 T CA 0.226 62.352 62.100 0.043 0.000 1.151 44 T CB 0.081 68.990 68.868 0.068 0.000 0.946 44 T HN 0.312 nan 8.240 nan 0.000 0.542 45 R N 2.565 123.066 120.500 0.001 0.000 2.435 45 R HA 0.494 4.834 4.340 -0.000 0.000 0.308 45 R C 0.081 176.384 176.300 0.005 0.000 0.975 45 R CA -0.087 56.015 56.100 0.004 0.000 0.867 45 R CB 0.350 30.655 30.300 0.008 0.000 1.171 45 R HN 0.888 nan 8.270 nan 0.000 0.470 46 S N 2.327 118.030 115.700 0.004 0.000 4.001 46 S HA -0.230 4.240 4.470 -0.000 0.000 0.628 46 S C 0.525 175.121 174.600 -0.007 0.000 2.073 46 S CA 0.568 58.774 58.200 0.010 0.000 3.995 46 S CB -0.653 62.572 63.200 0.042 0.000 0.226 46 S HN 0.830 nan 8.310 nan 0.000 0.729 47 R N 1.675 122.192 120.500 0.029 0.000 2.359 47 R HA 0.265 4.605 4.340 -0.000 0.000 0.231 47 R C -0.382 175.956 176.300 0.064 0.000 0.913 47 R CA 0.338 56.450 56.100 0.020 0.000 1.075 47 R CB 0.293 30.571 30.300 -0.037 0.000 1.087 47 R HN 0.431 nan 8.270 nan 0.000 0.515 48 T N 1.450 116.009 114.554 0.008 0.000 2.744 48 T HA 0.225 4.575 4.350 -0.000 0.000 0.291 48 T C -0.435 174.153 174.700 -0.187 0.000 0.957 48 T CA -0.532 61.525 62.100 -0.072 0.000 1.002 48 T CB 0.901 69.751 68.868 -0.031 0.000 0.919 48 T HN 0.117 nan 8.240 nan 0.000 0.468 49 H N 2.986 122.084 119.070 0.046 0.000 2.525 49 H HA 0.462 5.017 4.556 -0.000 0.000 0.339 49 H C -0.259 175.067 175.328 -0.003 0.000 1.109 49 H CA -0.549 55.519 56.048 0.033 0.000 1.352 49 H CB 1.101 30.900 29.762 0.062 0.000 1.461 49 H HN 0.395 nan 8.280 nan 0.000 0.533 50 L N 3.551 124.846 121.223 0.120 0.000 2.365 50 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 50 L C 0.062 176.961 176.870 0.048 0.000 1.000 50 L CA -0.781 54.092 54.840 0.054 0.000 0.819 50 L CB 1.457 43.533 42.059 0.028 0.000 1.284 50 L HN 0.339 nan 8.230 nan 0.000 0.418 51 R N 3.982 124.498 120.500 0.028 0.000 2.621 51 R HA 0.678 5.018 4.340 -0.000 0.000 0.292 51 R C -1.309 174.996 176.300 0.009 0.000 0.969 51 R CA -0.709 55.402 56.100 0.018 0.000 0.887 51 R CB 2.304 32.613 30.300 0.015 0.000 1.180 51 R HN 0.526 nan 8.270 nan 0.000 0.450 52 L N 1.975 123.203 121.223 0.007 0.000 2.333 52 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 52 L C -0.428 176.443 176.870 0.002 0.000 1.004 52 L CA -1.080 53.761 54.840 0.003 0.000 0.820 52 L CB 2.162 44.223 42.059 0.003 0.000 1.247 52 L HN 0.191 nan 8.230 nan 0.000 0.416 53 V N 2.521 122.435 119.914 0.000 0.000 2.686 53 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 53 V C -1.524 174.570 176.094 -0.001 0.000 1.065 53 V CA -0.342 61.958 62.300 -0.000 0.000 0.894 53 V CB 2.562 34.385 31.823 -0.001 0.000 1.004 53 V HN 0.669 nan 8.190 nan 0.000 0.424 54 D N 5.391 125.790 120.400 -0.001 0.000 2.256 54 D HA 0.576 5.216 4.640 -0.000 0.000 0.246 54 D C -0.518 175.781 176.300 -0.001 0.000 1.042 54 D CA 0.120 54.119 54.000 -0.001 0.000 0.841 54 D CB 2.303 43.102 40.800 -0.001 0.000 1.223 54 D HN 0.494 nan 8.370 nan 0.000 0.470 55 I N 2.039 122.608 120.570 -0.002 0.000 2.330 55 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 55 I C 0.167 176.283 176.117 -0.001 0.000 1.001 55 I CA -0.924 60.376 61.300 -0.002 0.000 1.193 55 I CB 1.289 39.287 38.000 -0.002 0.000 1.345 55 I HN 0.096 nan 8.210 nan 0.000 0.461 56 V N 1.523 121.436 119.914 -0.001 0.000 2.975 56 V HA 0.533 4.653 4.120 -0.000 0.000 0.318 56 V C 0.211 176.304 176.094 -0.001 0.000 1.077 56 V CA -0.785 61.515 62.300 -0.001 0.000 1.000 56 V CB 1.422 33.245 31.823 -0.001 0.000 1.066 56 V HN 0.896 nan 8.190 nan 0.000 0.452 57 E N -0.222 119.978 120.200 -0.001 0.000 2.269 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.223 57 E C -2.277 174.323 176.600 -0.001 0.000 1.244 57 E CA 0.479 56.879 56.400 -0.001 0.000 0.713 57 E CB -1.510 28.189 29.700 -0.001 0.000 1.178 57 E HN 0.827 nan 8.360 nan 0.000 0.370 58 P HA 0.037 nan 4.420 nan 0.000 0.278 58 P C 0.195 177.494 177.300 -0.001 0.000 1.238 58 P CA -0.028 63.071 63.100 -0.001 0.000 0.794 58 P CB 1.165 32.864 31.700 -0.001 0.000 0.955 59 T N -1.831 112.722 114.554 -0.001 0.000 2.884 59 T HA 0.260 4.610 4.350 -0.000 0.000 0.277 59 T C 1.206 175.905 174.700 -0.001 0.000 0.976 59 T CA -0.541 61.558 62.100 -0.001 0.000 0.956 59 T CB 0.814 69.682 68.868 -0.001 0.000 1.113 59 T HN 0.345 nan 8.240 nan 0.000 0.554 60 E N -0.042 120.157 120.200 -0.001 0.000 2.110 60 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 60 E C 1.970 178.569 176.600 -0.001 0.000 0.988 60 E CA 0.986 57.386 56.400 -0.001 0.000 0.804 60 E CB -0.129 29.570 29.700 -0.001 0.000 0.745 60 E HN 0.604 nan 8.360 nan 0.000 0.458 61 K N 0.701 121.100 120.400 -0.001 0.000 2.103 61 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 61 K C 2.021 178.620 176.600 -0.002 0.000 1.048 61 K CA 1.714 58.000 56.287 -0.001 0.000 0.930 61 K CB -0.326 32.173 32.500 -0.001 0.000 0.716 61 K HN 0.007 nan 8.250 nan 0.000 0.444 62 T N -0.083 114.470 114.554 -0.002 0.000 2.652 62 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 62 T C 1.825 176.523 174.700 -0.002 0.000 1.039 62 T CA 1.683 63.782 62.100 -0.002 0.000 1.153 62 T CB -0.389 68.478 68.868 -0.002 0.000 0.863 62 T HN -0.014 nan 8.240 nan 0.000 0.428 63 V N 2.156 122.069 119.914 -0.002 0.000 2.307 63 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 63 V C 2.421 178.514 176.094 -0.002 0.000 1.045 63 V CA 1.719 64.018 62.300 -0.002 0.000 1.024 63 V CB -0.584 31.238 31.823 -0.002 0.000 0.651 63 V HN 0.449 nan 8.190 nan 0.000 0.449 64 D N 0.104 120.503 120.400 -0.002 0.000 2.117 64 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 64 D C 1.872 178.171 176.300 -0.002 0.000 0.987 64 D CA 1.556 55.555 54.000 -0.002 0.000 0.829 64 D CB -0.284 40.515 40.800 -0.002 0.000 0.961 64 D HN 0.417 nan 8.370 nan 0.000 0.460 65 D N 0.444 120.843 120.400 -0.002 0.000 2.144 65 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 65 D C 2.368 178.666 176.300 -0.003 0.000 0.978 65 D CA 0.195 54.193 54.000 -0.002 0.000 0.833 65 D CB -0.329 40.469 40.800 -0.002 0.000 0.961 65 D HN 0.181 nan 8.370 nan 0.000 0.470 66 L N 0.053 121.274 121.223 -0.003 0.000 2.042 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 66 L C 2.189 179.057 176.870 -0.004 0.000 1.076 66 L CA 0.855 55.693 54.840 -0.003 0.000 0.749 66 L CB -0.272 41.785 42.059 -0.003 0.000 0.893 66 L HN 0.108 nan 8.230 nan 0.000 0.432 67 M N -1.122 118.476 119.600 -0.003 0.000 2.492 67 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 67 M C 1.936 178.234 176.300 -0.003 0.000 1.090 67 M CA 1.260 56.558 55.300 -0.003 0.000 1.110 67 M CB -0.800 31.798 32.600 -0.003 0.000 1.407 67 M HN 0.216 nan 8.290 nan 0.000 0.470 68 R N -0.265 120.233 120.500 -0.003 0.000 2.300 68 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 68 R C 0.170 176.468 176.300 -0.003 0.000 0.920 68 R CA -0.171 55.928 56.100 -0.003 0.000 1.046 68 R CB 0.156 30.454 30.300 -0.002 0.000 0.984 68 R HN 0.151 nan 8.270 nan 0.000 0.493 69 L N 2.249 123.470 121.223 -0.004 0.000 2.418 69 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 69 L C -0.396 176.471 176.870 -0.004 0.000 1.135 69 L CA 0.631 55.469 54.840 -0.004 0.000 0.870 69 L CB 0.599 42.655 42.059 -0.004 0.000 1.154 69 L HN -0.093 nan 8.230 nan 0.000 0.462 70 D N 6.043 126.441 120.400 -0.004 0.000 2.412 70 D HA 0.260 4.900 4.640 -0.000 0.000 0.224 70 D C -0.301 175.996 176.300 -0.005 0.000 1.093 70 D CA -0.281 53.717 54.000 -0.005 0.000 0.850 70 D CB 0.952 41.750 40.800 -0.003 0.000 1.046 70 D HN 0.434 nan 8.370 nan 0.000 0.507 71 L N 1.465 122.684 121.223 -0.007 0.000 2.439 71 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 71 L C 1.081 177.946 176.870 -0.007 0.000 1.153 71 L CA -0.765 54.070 54.840 -0.008 0.000 0.808 71 L CB 0.619 42.672 42.059 -0.010 0.000 1.126 71 L HN 0.281 nan 8.230 nan 0.000 0.460 72 A N 1.471 124.287 122.820 -0.008 0.000 2.498 72 A HA 0.474 4.793 4.320 -0.000 0.000 0.239 72 A C 0.445 178.026 177.584 -0.004 0.000 1.068 72 A CA -0.139 51.895 52.037 -0.005 0.000 0.766 72 A CB 0.079 19.076 19.000 -0.006 0.000 1.003 72 A HN 0.808 nan 8.150 nan 0.000 0.497 73 A N 1.350 124.171 122.820 0.001 0.000 2.565 73 A HA 0.467 4.787 4.320 -0.000 0.000 0.237 73 A C 1.595 179.185 177.584 0.010 0.000 1.053 73 A CA 0.871 52.912 52.037 0.005 0.000 0.755 73 A CB -0.724 18.282 19.000 0.011 0.000 0.980 73 A HN 2.782 nan 8.150 nan 0.000 0.506 74 G N 0.649 109.453 108.800 0.006 0.000 2.157 74 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.239 74 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.239 74 G C -0.009 174.870 174.900 -0.035 0.000 0.982 74 G CA 0.065 45.169 45.100 0.007 0.000 0.650 74 G HN 1.548 nan 8.290 nan 0.000 0.527 75 V N 1.730 121.623 119.914 -0.035 0.000 2.378 75 V HA 0.495 4.615 4.120 -0.000 0.000 0.288 75 V C -0.646 175.416 176.094 -0.053 0.000 1.016 75 V CA -1.087 61.184 62.300 -0.048 0.000 0.840 75 V CB 1.714 33.521 31.823 -0.026 0.000 0.994 75 V HN 0.240 nan 8.190 nan 0.000 0.431 76 D N 3.433 123.787 120.400 -0.077 0.000 2.175 76 D HA 0.625 5.265 4.640 -0.000 0.000 0.248 76 D C -0.400 175.872 176.300 -0.047 0.000 1.047 76 D CA -0.049 53.912 54.000 -0.065 0.000 0.883 76 D CB 2.539 43.285 40.800 -0.089 0.000 1.180 76 D HN 0.323 nan 8.370 nan 0.000 0.438 77 V N 0.898 120.792 119.914 -0.034 0.000 2.914 77 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 77 V C -0.415 175.666 176.094 -0.021 0.000 1.084 77 V CA -0.942 61.343 62.300 -0.024 0.000 0.963 77 V CB 2.120 33.932 31.823 -0.018 0.000 1.025 77 V HN 0.369 nan 8.190 nan 0.000 0.432 78 Q N 2.463 122.253 119.800 -0.017 0.000 2.323 78 Q HA 0.748 5.088 4.340 -0.000 0.000 0.271 78 Q C -1.564 174.430 176.000 -0.010 0.000 1.048 78 Q CA -0.413 55.382 55.803 -0.013 0.000 0.792 78 Q CB 2.936 31.666 28.738 -0.013 0.000 1.280 78 Q HN 0.731 nan 8.270 nan 0.000 0.441 79 I N 1.575 122.140 120.570 -0.008 0.000 2.499 79 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 79 I C -0.526 175.588 176.117 -0.005 0.000 1.048 79 I CA -0.713 60.583 61.300 -0.006 0.000 1.062 79 I CB 2.034 40.030 38.000 -0.006 0.000 1.238 79 I HN 0.511 nan 8.210 nan 0.000 0.426 80 S N 6.691 122.389 115.700 -0.004 0.000 2.502 80 S HA 0.863 5.333 4.470 -0.000 0.000 0.304 80 S C -0.993 173.605 174.600 -0.003 0.000 1.097 80 S CA -0.772 57.425 58.200 -0.004 0.000 1.045 80 S CB 1.727 64.925 63.200 -0.003 0.000 1.019 80 S HN 0.420 nan 8.310 nan 0.000 0.481 81 L N 2.723 123.945 121.223 -0.003 0.000 2.341 81 L HA 0.878 5.218 4.340 -0.000 0.000 0.278 81 L C 0.794 177.663 176.870 -0.002 0.000 1.005 81 L CA 0.446 55.284 54.840 -0.002 0.000 0.818 81 L CB 1.261 43.319 42.059 -0.002 0.000 1.259 81 L HN 1.321 nan 8.230 nan 0.000 0.418 82 G N 0.000 108.799 108.800 -0.002 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925