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 2qbd_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 5.583 125.481 119.914 -0.028 0.000 2.389 2 V HA 0.882 5.002 4.120 0.000 0.000 0.264 2 V C -0.129 175.917 176.094 -0.080 0.000 1.049 2 V CA 1.150 63.399 62.300 -0.084 0.000 0.932 2 V CB 0.698 32.457 31.823 -0.107 0.000 1.011 2 V HN 0.990 nan 8.190 nan 0.000 0.475 3 T N 4.702 119.197 114.554 -0.098 0.000 2.888 3 T HA 0.677 5.027 4.350 0.000 0.000 0.288 3 T C -0.538 174.101 174.700 -0.102 0.000 1.063 3 T CA -0.853 61.203 62.100 -0.074 0.000 1.010 3 T CB 1.753 70.593 68.868 -0.046 0.000 1.214 3 T HN 0.474 nan 8.240 nan 0.000 0.533 4 I N 2.086 122.614 120.570 -0.071 0.000 2.382 4 I HA 0.524 4.694 4.170 0.000 0.000 0.285 4 I C 0.228 176.312 176.117 -0.055 0.000 1.007 4 I CA -0.884 60.374 61.300 -0.069 0.000 1.142 4 I CB 1.124 39.098 38.000 -0.043 0.000 1.289 4 I HN 0.756 nan 8.210 nan 0.000 0.453 5 R N 5.228 125.697 120.500 -0.051 0.000 3.045 5 R HA 0.906 5.247 4.340 0.000 0.000 0.245 5 R C -1.645 174.639 176.300 -0.028 0.000 1.333 5 R CA -1.078 54.996 56.100 -0.043 0.000 1.036 5 R CB 1.005 31.284 30.300 -0.035 0.000 1.340 5 R HN 0.225 nan 8.270 nan 0.000 0.488 6 L N 0.241 121.458 121.223 -0.010 0.000 2.346 6 L HA 0.792 5.132 4.340 0.000 0.000 0.274 6 L C -0.680 176.223 176.870 0.055 0.000 1.007 6 L CA -0.753 54.114 54.840 0.046 0.000 0.818 6 L CB 2.214 44.332 42.059 0.098 0.000 1.284 6 L HN 0.880 nan 8.230 nan 0.000 0.424 7 A N 2.126 124.936 122.820 -0.017 0.000 2.330 7 A HA 0.672 4.992 4.320 0.000 0.000 0.327 7 A C -0.373 176.993 177.584 -0.364 0.000 1.155 7 A CA -0.679 51.238 52.037 -0.200 0.000 0.803 7 A CB 0.852 19.639 19.000 -0.354 0.000 1.208 7 A HN 0.722 nan 8.150 nan 0.000 0.477 8 R N 1.642 121.962 120.500 -0.300 0.000 2.288 8 R HA 0.245 4.585 4.340 0.000 0.000 0.330 8 R C -0.647 175.445 176.300 -0.347 0.000 1.069 8 R CA 0.067 55.946 56.100 -0.368 0.000 0.941 8 R CB 0.017 30.184 30.300 -0.221 0.000 0.998 8 R HN 0.860 nan 8.270 nan 0.000 0.452 9 H N 2.476 121.497 119.070 -0.081 0.000 3.052 9 H HA 0.159 4.715 4.556 0.000 0.000 0.257 9 H C 1.034 176.328 175.328 -0.057 0.000 1.193 9 H CA 0.210 56.234 56.048 -0.040 0.000 1.072 9 H CB 1.226 30.986 29.762 -0.003 0.000 1.685 9 H HN 0.799 nan 8.280 nan 0.000 0.630 10 G N 1.022 109.833 108.800 0.017 0.000 2.679 10 G HA2 0.396 4.357 3.960 0.000 0.000 0.185 10 G HA3 0.396 4.357 3.960 0.000 0.000 0.185 10 G C 0.103 174.980 174.900 -0.039 0.000 1.656 10 G CA 0.935 46.035 45.100 0.001 0.000 0.892 10 G HN 0.488 nan 8.290 nan 0.000 0.389 11 A N -2.628 120.162 122.820 -0.050 0.000 2.515 11 A HA 0.591 4.911 4.320 0.000 0.000 0.292 11 A C -0.617 176.944 177.584 -0.038 0.000 1.065 11 A CA -0.552 51.461 52.037 -0.041 0.000 0.641 11 A CB 0.362 19.337 19.000 -0.041 0.000 1.306 11 A HN 0.323 nan 8.150 nan 0.000 0.441 12 K N 0.593 120.977 120.400 -0.027 0.000 2.466 12 K HA 0.059 4.379 4.320 0.000 0.000 0.278 12 K C 0.055 176.644 176.600 -0.018 0.000 1.048 12 K CA 0.970 57.245 56.287 -0.020 0.000 1.088 12 K CB -0.034 32.458 32.500 -0.014 0.000 0.884 12 K HN 0.685 nan 8.250 nan 0.000 0.478 13 K N 1.532 121.923 120.400 -0.015 0.000 3.495 13 K HA -0.233 4.087 4.320 0.000 0.000 0.315 13 K C -0.379 176.213 176.600 -0.013 0.000 1.301 13 K CA 1.507 57.789 56.287 -0.009 0.000 0.985 13 K CB -0.472 32.026 32.500 -0.004 0.000 1.244 13 K HN 0.610 nan 8.250 nan 0.000 0.433 14 R N -0.207 120.277 120.500 -0.026 0.000 2.687 14 R HA 0.167 4.507 4.340 0.000 0.000 0.264 14 R C -2.673 173.598 176.300 -0.049 0.000 1.715 14 R CA -1.410 54.674 56.100 -0.026 0.000 1.633 14 R CB 1.494 31.783 30.300 -0.018 0.000 1.353 14 R HN 0.052 nan 8.270 nan 0.000 0.653 15 P HA 0.131 nan 4.420 nan 0.000 0.275 15 P C -0.630 176.572 177.300 -0.163 0.000 1.266 15 P CA -0.180 62.781 63.100 -0.231 0.000 0.793 15 P CB 0.840 32.274 31.700 -0.443 0.000 1.074 16 F N 0.089 119.764 119.950 -0.459 0.000 3.256 16 F HA 0.286 4.813 4.527 0.000 0.000 0.406 16 F C -0.930 174.710 175.800 -0.266 0.000 1.157 16 F CA -0.671 57.148 58.000 -0.301 0.000 1.278 16 F CB -0.173 38.719 39.000 -0.180 0.000 2.424 16 F HN 0.072 nan 8.300 nan 0.000 0.675 17 Y N 1.734 121.922 120.300 -0.186 0.000 2.652 17 Y HA 0.230 4.780 4.550 0.000 0.000 0.344 17 Y C 0.668 176.556 175.900 -0.021 0.000 1.254 17 Y CA 0.462 58.511 58.100 -0.086 0.000 1.480 17 Y CB 0.420 38.883 38.460 0.004 0.000 1.345 17 Y HN 0.496 nan 8.280 nan 0.000 0.617 18 Q N 1.470 121.371 119.800 0.169 0.000 2.320 18 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 18 Q C -1.541 174.517 176.000 0.096 0.000 1.023 18 Q CA -0.514 55.399 55.803 0.184 0.000 0.744 18 Q CB 1.234 30.101 28.738 0.215 0.000 1.246 18 Q HN 0.578 nan 8.270 nan 0.000 0.462 19 V N 3.813 123.798 119.914 0.118 0.000 2.673 19 V HA 0.327 4.447 4.120 0.000 0.000 0.303 19 V C -0.114 175.974 176.094 -0.011 0.000 1.046 19 V CA 0.189 62.516 62.300 0.045 0.000 1.126 19 V CB 1.027 32.874 31.823 0.041 0.000 0.934 19 V HN 0.613 nan 8.190 nan 0.000 0.487 20 V N 5.687 125.569 119.914 -0.054 0.000 3.023 20 V HA 0.440 4.560 4.120 0.000 0.000 0.294 20 V C -0.786 175.257 176.094 -0.084 0.000 1.324 20 V CA -0.525 61.718 62.300 -0.095 0.000 0.979 20 V CB 2.630 34.291 31.823 -0.271 0.000 1.093 20 V HN 0.564 nan 8.190 nan 0.000 0.434 21 V N 5.865 125.710 119.914 -0.116 0.000 2.432 21 V HA 0.910 5.030 4.120 0.000 0.000 0.271 21 V C 0.607 176.578 176.094 -0.204 0.000 1.046 21 V CA 0.748 62.891 62.300 -0.261 0.000 0.945 21 V CB 0.601 32.046 31.823 -0.629 0.000 0.992 21 V HN 1.412 nan 8.190 nan 0.000 0.471 22 A N 3.630 126.352 122.820 -0.164 0.000 2.581 22 A HA 0.557 4.877 4.320 0.000 0.000 0.290 22 A C -0.937 176.592 177.584 -0.092 0.000 1.119 22 A CA -0.668 51.320 52.037 -0.083 0.000 0.670 22 A CB 1.330 20.368 19.000 0.063 0.000 1.280 22 A HN 0.690 nan 8.150 nan 0.000 0.425 23 D N 0.918 121.285 120.400 -0.055 0.000 2.339 23 D HA 0.186 4.826 4.640 0.000 0.000 0.256 23 D C 1.618 177.906 176.300 -0.019 0.000 1.214 23 D CA 0.718 54.694 54.000 -0.040 0.000 0.877 23 D CB 1.264 42.049 40.800 -0.025 0.000 1.111 23 D HN 0.655 nan 8.370 nan 0.000 0.478 24 S N 5.232 120.919 115.700 -0.022 0.000 2.393 24 S HA -0.361 4.109 4.470 0.000 0.000 0.234 24 S C 1.743 176.342 174.600 -0.002 0.000 1.064 24 S CA 1.324 59.517 58.200 -0.012 0.000 1.088 24 S CB -0.216 62.977 63.200 -0.012 0.000 0.939 24 S HN 0.596 nan 8.310 nan 0.000 0.448 25 R N 2.303 122.802 120.500 -0.001 0.000 2.096 25 R HA 0.083 4.423 4.340 0.000 0.000 0.240 25 R C 0.945 177.251 176.300 0.010 0.000 1.139 25 R CA 1.192 57.295 56.100 0.004 0.000 0.952 25 R CB -1.175 29.127 30.300 0.003 0.000 0.854 25 R HN 0.663 nan 8.270 nan 0.000 0.436 26 N N 0.536 119.243 118.700 0.012 0.000 2.294 26 N HA 0.049 4.789 4.740 0.000 0.000 0.248 26 N C -0.352 175.178 175.510 0.034 0.000 1.242 26 N CA -0.063 53.002 53.050 0.024 0.000 0.848 26 N CB 0.426 38.932 38.487 0.032 0.000 1.084 26 N HN 0.322 nan 8.380 nan 0.000 0.457 27 A N 2.148 124.992 122.820 0.041 0.000 2.492 27 A HA 0.010 4.330 4.320 0.000 0.000 0.236 27 A C 1.183 178.801 177.584 0.058 0.000 1.078 27 A CA -0.292 51.772 52.037 0.045 0.000 0.773 27 A CB 0.401 19.429 19.000 0.047 0.000 1.023 27 A HN 0.839 nan 8.150 nan 0.000 0.504 28 R N 1.933 122.461 120.500 0.047 0.000 2.235 28 R HA -0.194 4.146 4.340 0.000 0.000 0.222 28 R C 0.901 177.239 176.300 0.062 0.000 1.095 28 R CA 2.233 58.358 56.100 0.042 0.000 0.863 28 R CB -1.194 29.124 30.300 0.030 0.000 0.824 28 R HN 0.749 nan 8.270 nan 0.000 0.432 29 N N 1.338 120.083 118.700 0.075 0.000 2.571 29 N HA 0.029 4.769 4.740 0.000 0.000 0.189 29 N C 0.903 176.549 175.510 0.227 0.000 1.154 29 N CA 0.992 54.138 53.050 0.161 0.000 0.907 29 N CB -0.154 38.461 38.487 0.213 0.000 0.977 29 N HN 0.503 nan 8.380 nan 0.000 0.449 30 G N 0.686 109.585 108.800 0.165 0.000 2.468 30 G HA2 0.065 4.025 3.960 0.000 0.000 0.264 30 G HA3 0.065 4.025 3.960 0.000 0.000 0.264 30 G C 0.210 175.241 174.900 0.219 0.000 1.460 30 G CA -0.511 44.682 45.100 0.155 0.000 1.060 30 G HN 0.205 nan 8.290 nan 0.000 0.543 31 R N -0.981 119.586 120.500 0.111 0.000 2.740 31 R HA 0.239 4.579 4.340 0.000 0.000 0.263 31 R C -0.726 175.655 176.300 0.134 0.000 0.997 31 R CA 0.617 56.732 56.100 0.025 0.000 1.108 31 R CB -0.129 30.151 30.300 -0.035 0.000 0.969 31 R HN 0.500 nan 8.270 nan 0.000 0.431 32 F N 1.252 121.204 119.950 0.002 0.000 2.665 32 F HA 0.343 4.870 4.527 0.000 0.000 0.308 32 F C -0.069 175.711 175.800 -0.033 0.000 1.112 32 F CA -1.225 56.761 58.000 -0.022 0.000 0.972 32 F CB 0.572 39.573 39.000 0.002 0.000 1.295 32 F HN 0.302 nan 8.300 nan 0.000 0.440 33 I N 0.977 121.596 120.570 0.081 0.000 2.054 33 I HA -0.108 4.062 4.170 0.000 0.000 0.231 33 I C 0.559 176.776 176.117 0.167 0.000 1.052 33 I CA 1.605 62.909 61.300 0.006 0.000 1.320 33 I CB -0.149 37.737 38.000 -0.190 0.000 1.063 33 I HN 0.808 nan 8.210 nan 0.000 0.393 34 E N 0.971 121.313 120.200 0.238 0.000 2.308 34 E HA 0.355 4.705 4.350 0.000 0.000 0.275 34 E C -0.581 176.171 176.600 0.253 0.000 0.890 34 E CA -0.932 55.664 56.400 0.328 0.000 0.754 34 E CB 1.773 31.656 29.700 0.306 0.000 1.207 34 E HN 0.003 nan 8.360 nan 0.000 0.426 35 R N 2.756 123.392 120.500 0.227 0.000 2.298 35 R HA 0.325 4.665 4.340 0.000 0.000 0.310 35 R C -1.454 174.904 176.300 0.097 0.000 1.068 35 R CA -0.349 55.765 56.100 0.023 0.000 0.957 35 R CB 1.390 31.648 30.300 -0.070 0.000 1.003 35 R HN 0.480 nan 8.270 nan 0.000 0.454 36 V N 5.503 125.462 119.914 0.076 0.000 2.380 36 V HA 0.568 4.688 4.120 0.000 0.000 0.286 36 V C -0.140 176.005 176.094 0.085 0.000 1.015 36 V CA 0.658 63.020 62.300 0.103 0.000 0.834 36 V CB 0.845 32.740 31.823 0.120 0.000 1.009 36 V HN 1.090 nan 8.190 nan 0.000 0.428 37 G N 5.962 114.825 108.800 0.105 0.000 2.901 37 G HA2 -0.083 3.877 3.960 0.000 0.000 0.654 37 G HA3 -0.083 3.877 3.960 0.000 0.000 0.654 37 G C -0.925 174.064 174.900 0.149 0.000 1.550 37 G CA 0.285 45.421 45.100 0.061 0.000 0.978 37 G HN 2.145 nan 8.290 nan 0.000 0.566 38 F N -1.783 118.214 119.950 0.079 0.000 2.706 38 F HA 0.931 5.458 4.527 0.000 0.000 0.328 38 F C -0.821 175.024 175.800 0.075 0.000 1.123 38 F CA -2.110 55.932 58.000 0.071 0.000 0.978 38 F CB 1.795 40.863 39.000 0.113 0.000 1.404 38 F HN 1.160 nan 8.300 nan 0.000 0.497 39 F N 2.169 122.167 119.950 0.081 0.000 2.605 39 F HA 0.510 5.037 4.527 0.000 0.000 0.320 39 F C -2.074 173.603 175.800 -0.204 0.000 1.159 39 F CA -1.088 56.868 58.000 -0.075 0.000 0.999 39 F CB 1.495 40.445 39.000 -0.083 0.000 1.258 39 F HN 0.734 nan 8.300 nan 0.000 0.464 40 N N 7.176 125.404 118.700 -0.787 0.000 2.417 40 N HA 0.535 5.275 4.740 0.000 0.000 0.274 40 N C -2.439 172.563 175.510 -0.846 0.000 0.987 40 N CA -2.280 50.236 53.050 -0.890 0.000 0.912 40 N CB 2.169 40.407 38.487 -0.415 0.000 1.177 40 N HN 0.377 nan 8.380 nan 0.000 0.490 41 P HA 0.113 nan 4.420 nan 0.000 0.253 41 P C -0.167 177.085 177.300 -0.081 0.000 1.508 41 P CA 0.239 63.158 63.100 -0.302 0.000 0.883 41 P CB 0.332 31.988 31.700 -0.073 0.000 1.519 42 I N -0.968 119.553 120.570 -0.082 0.000 3.789 42 I HA 0.320 4.490 4.170 0.000 0.000 0.263 42 I C 1.252 177.379 176.117 0.016 0.000 1.013 42 I CA 0.295 61.589 61.300 -0.009 0.000 2.054 42 I CB -1.002 37.001 38.000 0.004 0.000 1.612 42 I HN 0.045 nan 8.210 nan 0.000 0.449 43 A N 1.649 124.486 122.820 0.030 0.000 6.219 43 A HA -0.155 4.165 4.320 0.000 0.000 0.263 43 A C 0.523 178.133 177.584 0.043 0.000 2.100 43 A CA 1.729 53.797 52.037 0.051 0.000 0.709 43 A CB -1.692 17.344 19.000 0.059 0.000 1.081 43 A HN 1.488 nan 8.150 nan 0.000 0.372 44 S N -2.416 113.311 115.700 0.045 0.000 3.750 44 S HA 0.409 4.879 4.470 0.000 0.000 0.117 44 S C -0.143 174.479 174.600 0.037 0.000 0.847 44 S CA 1.191 59.412 58.200 0.036 0.000 0.850 44 S CB 0.218 63.437 63.200 0.031 0.000 1.149 44 S HN 2.409 nan 8.310 nan 0.000 0.694 45 E N 1.953 122.178 120.200 0.042 0.000 2.586 45 E HA -0.204 4.146 4.350 0.000 0.000 0.259 45 E C -0.504 176.121 176.600 0.042 0.000 1.107 45 E CA 1.259 57.682 56.400 0.040 0.000 0.754 45 E CB -1.695 28.024 29.700 0.031 0.000 1.335 45 E HN 0.991 nan 8.360 nan 0.000 0.411 46 K N 0.910 121.341 120.400 0.051 0.000 2.111 46 K HA 0.222 4.542 4.320 0.000 0.000 0.249 46 K C 0.958 177.597 176.600 0.064 0.000 1.157 46 K CA -0.053 56.267 56.287 0.053 0.000 1.048 46 K CB 0.773 33.307 32.500 0.057 0.000 1.498 46 K HN -0.041 nan 8.250 nan 0.000 0.344 47 E N -0.279 119.953 120.200 0.054 0.000 3.869 47 E HA -0.326 4.025 4.350 0.000 0.000 0.266 47 E C 0.666 177.310 176.600 0.072 0.000 1.286 47 E CA 2.296 58.730 56.400 0.058 0.000 2.002 47 E CB -0.766 28.970 29.700 0.060 0.000 1.775 47 E HN 0.741 nan 8.360 nan 0.000 0.302 48 E N -0.392 119.870 120.200 0.103 0.000 3.837 48 E HA 0.512 4.862 4.350 0.000 0.000 0.280 48 E C 0.989 177.679 176.600 0.151 0.000 1.282 48 E CA 0.779 57.260 56.400 0.136 0.000 1.431 48 E CB 0.782 30.613 29.700 0.219 0.000 1.509 48 E HN 0.495 nan 8.360 nan 0.000 0.728 49 G N -1.434 107.492 108.800 0.210 0.000 3.617 49 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 49 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 49 G C -0.410 174.591 174.900 0.168 0.000 0.967 49 G CA 0.288 45.507 45.100 0.199 0.000 0.878 49 G HN 0.513 nan 8.290 nan 0.000 0.439 50 T N 1.047 115.596 114.554 -0.008 0.000 3.578 50 T HA 0.603 4.953 4.350 0.000 0.000 0.329 50 T C -0.455 174.010 174.700 -0.392 0.000 0.913 50 T CA -0.588 61.407 62.100 -0.174 0.000 1.029 50 T CB 2.394 71.300 68.868 0.064 0.000 1.045 50 T HN 0.368 nan 8.240 nan 0.000 0.460 51 R N 1.624 121.615 120.500 -0.849 0.000 2.730 51 R HA 0.861 5.201 4.340 0.000 0.000 0.228 51 R C 0.161 176.261 176.300 -0.333 0.000 1.312 51 R CA -0.608 55.148 56.100 -0.573 0.000 1.093 51 R CB 0.467 30.340 30.300 -0.711 0.000 1.583 51 R HN 0.405 nan 8.270 nan 0.000 0.535 52 L N -1.249 119.864 121.223 -0.182 0.000 3.094 52 L HA 0.114 4.454 4.340 0.000 0.000 0.338 52 L C -1.137 175.718 176.870 -0.026 0.000 1.018 52 L CA 0.531 55.316 54.840 -0.091 0.000 1.520 52 L CB 0.191 42.199 42.059 -0.086 0.000 2.533 52 L HN 0.783 nan 8.230 nan 0.000 0.576 53 D N 1.047 121.435 120.400 -0.020 0.000 2.812 53 D HA -0.209 4.431 4.640 0.000 0.000 0.237 53 D C 1.130 177.449 176.300 0.031 0.000 1.162 53 D CA 0.785 54.796 54.000 0.018 0.000 0.740 53 D CB -0.663 40.166 40.800 0.048 0.000 1.000 53 D HN 0.413 nan 8.370 nan 0.000 0.416 54 L N 0.477 121.709 121.223 0.015 0.000 2.089 54 L HA -0.252 4.088 4.340 0.000 0.000 0.213 54 L C 2.340 179.236 176.870 0.044 0.000 1.079 54 L CA 2.128 56.982 54.840 0.023 0.000 0.758 54 L CB -0.457 41.606 42.059 0.007 0.000 0.891 54 L HN 0.334 nan 8.230 nan 0.000 0.433 55 D N -0.180 120.243 120.400 0.040 0.000 2.127 55 D HA -0.230 4.410 4.640 0.000 0.000 0.190 55 D C 2.339 178.684 176.300 0.076 0.000 1.000 55 D CA 1.501 55.527 54.000 0.043 0.000 0.839 55 D CB 0.129 40.945 40.800 0.026 0.000 0.955 55 D HN 0.018 nan 8.370 nan 0.000 0.446 56 R N 0.086 120.646 120.500 0.100 0.000 2.075 56 R HA -0.024 4.316 4.340 0.000 0.000 0.232 56 R C 2.414 178.860 176.300 0.243 0.000 1.126 56 R CA 0.380 56.585 56.100 0.175 0.000 0.963 56 R CB -0.878 29.536 30.300 0.190 0.000 0.858 56 R HN 0.399 nan 8.270 nan 0.000 0.435 57 I N 1.017 121.691 120.570 0.174 0.000 2.113 57 I HA -0.307 3.863 4.170 0.000 0.000 0.242 57 I C 2.402 178.617 176.117 0.164 0.000 1.064 57 I CA 1.778 63.174 61.300 0.160 0.000 1.320 57 I CB -1.347 36.702 38.000 0.081 0.000 1.028 57 I HN 0.076 nan 8.210 nan 0.000 0.406 58 A N 0.205 123.097 122.820 0.120 0.000 1.865 58 A HA -0.318 4.002 4.320 0.000 0.000 0.217 58 A C 2.264 179.914 177.584 0.110 0.000 1.191 58 A CA 2.302 54.396 52.037 0.095 0.000 0.623 58 A CB -1.247 17.793 19.000 0.067 0.000 0.826 58 A HN 0.603 nan 8.150 nan 0.000 0.444 59 H N -1.740 117.340 119.070 0.016 0.000 2.297 59 H HA -0.278 4.278 4.556 0.000 0.000 0.289 59 H C 1.826 177.101 175.328 -0.089 0.000 1.105 59 H CA 2.591 58.593 56.048 -0.077 0.000 1.219 59 H CB -0.652 29.017 29.762 -0.156 0.000 1.351 59 H HN 0.673 nan 8.280 nan 0.000 0.481 60 W N -0.383 120.799 121.300 -0.195 0.000 2.381 60 W HA -0.087 4.573 4.660 0.000 0.000 0.301 60 W C 2.820 179.258 176.519 -0.135 0.000 1.205 60 W CA 1.267 58.472 57.345 -0.234 0.000 1.285 60 W CB -0.367 29.043 29.460 -0.083 0.000 1.133 60 W HN 0.039 nan 8.180 nan 0.000 0.521 61 V N 0.253 120.267 119.914 0.167 0.000 2.392 61 V HA -0.238 3.882 4.120 0.000 0.000 0.249 61 V C 2.169 178.289 176.094 0.044 0.000 1.059 61 V CA 1.985 64.341 62.300 0.093 0.000 1.051 61 V CB -1.615 30.248 31.823 0.067 0.000 0.658 61 V HN 0.376 nan 8.190 nan 0.000 0.455 62 G N -1.475 107.330 108.800 0.009 0.000 2.956 62 G HA2 -0.064 3.896 3.960 0.000 0.000 0.207 62 G HA3 -0.064 3.896 3.960 0.000 0.000 0.207 62 G C 1.135 176.012 174.900 -0.039 0.000 1.162 62 G CA 0.051 45.144 45.100 -0.012 0.000 0.796 62 G HN 0.579 nan 8.290 nan 0.000 0.527 63 Q N -1.066 118.707 119.800 -0.045 0.000 2.164 63 Q HA 0.297 4.637 4.340 0.000 0.000 0.226 63 Q C 1.411 177.437 176.000 0.044 0.000 0.813 63 Q CA 0.379 56.152 55.803 -0.049 0.000 0.978 63 Q CB 1.388 30.008 28.738 -0.195 0.000 1.149 63 Q HN 0.438 nan 8.270 nan 0.000 0.489 64 G N 0.775 109.613 108.800 0.063 0.000 2.367 64 G HA2 -0.162 3.798 3.960 0.000 0.000 0.181 64 G HA3 -0.162 3.798 3.960 0.000 0.000 0.181 64 G C 0.358 175.305 174.900 0.077 0.000 1.000 64 G CA -0.274 44.867 45.100 0.068 0.000 0.693 64 G HN 0.425 nan 8.290 nan 0.000 0.480 65 A N 0.401 123.293 122.820 0.119 0.000 2.547 65 A HA 0.535 4.855 4.320 0.000 0.000 0.233 65 A C 0.624 178.229 177.584 0.037 0.000 1.067 65 A CA 1.675 53.761 52.037 0.082 0.000 0.763 65 A CB 0.114 19.195 19.000 0.136 0.000 1.007 65 A HN 1.045 nan 8.150 nan 0.000 0.506 66 T N 2.698 117.255 114.554 0.006 0.000 3.009 66 T HA 0.354 4.704 4.350 0.000 0.000 0.346 66 T C -0.114 174.575 174.700 -0.017 0.000 1.092 66 T CA -0.232 61.866 62.100 -0.004 0.000 1.080 66 T CB 0.240 69.103 68.868 -0.008 0.000 1.037 66 T HN 0.594 nan 8.240 nan 0.000 0.487 67 I N 4.091 124.652 120.570 -0.015 0.000 2.775 67 I HA 0.162 4.332 4.170 0.000 0.000 0.290 67 I C 0.983 177.076 176.117 -0.040 0.000 1.203 67 I CA 0.632 61.915 61.300 -0.029 0.000 1.433 67 I CB 0.545 38.528 38.000 -0.029 0.000 1.354 67 I HN 0.723 nan 8.210 nan 0.000 0.579 68 S N 4.320 119.988 115.700 -0.052 0.000 2.641 68 S HA 0.222 4.692 4.470 0.000 0.000 0.261 68 S C 0.842 175.400 174.600 -0.070 0.000 1.257 68 S CA -0.028 58.138 58.200 -0.057 0.000 0.983 68 S CB 0.826 63.989 63.200 -0.062 0.000 0.990 68 S HN 0.696 nan 8.310 nan 0.000 0.572 69 D N 0.783 121.140 120.400 -0.070 0.000 2.078 69 D HA -0.041 4.599 4.640 0.000 0.000 0.193 69 D C 2.104 178.338 176.300 -0.110 0.000 0.990 69 D CA 1.486 55.439 54.000 -0.078 0.000 0.827 69 D CB -0.295 40.465 40.800 -0.067 0.000 0.975 69 D HN 0.549 nan 8.370 nan 0.000 0.451 70 R N 0.864 121.284 120.500 -0.133 0.000 2.070 70 R HA -0.080 4.260 4.340 0.000 0.000 0.233 70 R C 2.161 178.317 176.300 -0.241 0.000 1.137 70 R CA 1.120 57.104 56.100 -0.193 0.000 0.945 70 R CB -1.111 29.059 30.300 -0.218 0.000 0.845 70 R HN 0.182 nan 8.270 nan 0.000 0.430 71 V N 0.745 120.540 119.914 -0.199 0.000 2.332 71 V HA -0.214 3.906 4.120 0.000 0.000 0.248 71 V C 2.079 178.070 176.094 -0.171 0.000 1.055 71 V CA 2.339 64.523 62.300 -0.193 0.000 1.038 71 V CB -0.879 30.873 31.823 -0.118 0.000 0.651 71 V HN 0.507 nan 8.190 nan 0.000 0.450 72 A N 0.038 122.780 122.820 -0.131 0.000 1.883 72 A HA -0.145 4.175 4.320 0.000 0.000 0.217 72 A C 2.510 180.020 177.584 -0.125 0.000 1.186 72 A CA 2.568 54.543 52.037 -0.105 0.000 0.624 72 A CB -1.273 17.679 19.000 -0.080 0.000 0.822 72 A HN 0.966 nan 8.150 nan 0.000 0.444 73 A N -0.152 122.578 122.820 -0.150 0.000 1.917 73 A HA -0.148 4.172 4.320 0.000 0.000 0.219 73 A C 2.174 179.644 177.584 -0.189 0.000 1.182 73 A CA 1.699 53.642 52.037 -0.158 0.000 0.633 73 A CB -0.736 18.159 19.000 -0.175 0.000 0.819 73 A HN 0.522 nan 8.150 nan 0.000 0.448 74 L N -0.542 120.522 121.223 -0.264 0.000 2.043 74 L HA -0.234 4.106 4.340 0.000 0.000 0.212 74 L C 2.470 179.233 176.870 -0.178 0.000 1.075 74 L CA 1.598 56.263 54.840 -0.292 0.000 0.752 74 L CB -0.708 41.117 42.059 -0.390 0.000 0.891 74 L HN 0.410 nan 8.230 nan 0.000 0.432 75 I N -0.383 120.104 120.570 -0.140 0.000 2.335 75 I HA -0.258 3.912 4.170 0.000 0.000 0.251 75 I C 2.415 178.485 176.117 -0.078 0.000 1.129 75 I CA 1.034 62.278 61.300 -0.093 0.000 1.402 75 I CB -0.366 37.592 38.000 -0.070 0.000 1.069 75 I HN 0.281 nan 8.210 nan 0.000 0.424 76 K N 1.054 121.403 120.400 -0.085 0.000 2.067 76 K HA -0.025 4.295 4.320 0.000 0.000 0.203 76 K C 1.834 178.394 176.600 -0.066 0.000 1.048 76 K CA 0.945 57.192 56.287 -0.067 0.000 0.954 76 K CB -0.593 31.869 32.500 -0.064 0.000 0.737 76 K HN 0.309 nan 8.250 nan 0.000 0.444 77 E N 1.030 121.179 120.200 -0.084 0.000 2.147 77 E HA -0.150 4.200 4.350 0.000 0.000 0.199 77 E C 0.643 177.209 176.600 -0.057 0.000 1.005 77 E CA 0.829 57.185 56.400 -0.073 0.000 0.810 77 E CB -0.052 29.590 29.700 -0.096 0.000 0.736 77 E HN -0.015 nan 8.360 nan 0.000 0.460 78 V N 3.598 123.473 119.914 -0.064 0.000 2.320 78 V HA 0.029 4.149 4.120 0.000 0.000 0.265 78 V C -0.498 175.571 176.094 -0.041 0.000 1.048 78 V CA -0.892 61.378 62.300 -0.050 0.000 0.865 78 V CB -0.009 31.779 31.823 -0.059 0.000 1.043 78 V HN 0.280 nan 8.190 nan 0.000 0.474 79 N N 5.584 124.265 118.700 -0.032 0.000 2.111 79 N HA -0.194 4.546 4.740 0.000 0.000 0.281 79 N C 0.877 176.372 175.510 -0.025 0.000 1.384 79 N CA 0.635 53.670 53.050 -0.026 0.000 0.994 79 N CB 0.327 38.803 38.487 -0.019 0.000 1.411 79 N HN 0.876 nan 8.380 nan 0.000 0.485 80 K N 2.225 122.609 120.400 -0.027 0.000 2.031 80 K HA -0.132 4.188 4.320 0.000 0.000 0.205 80 K C 1.805 178.395 176.600 -0.016 0.000 1.049 80 K CA 1.117 57.389 56.287 -0.024 0.000 0.939 80 K CB -0.228 32.256 32.500 -0.027 0.000 0.717 80 K HN 0.456 nan 8.250 nan 0.000 0.438 81 A N 1.482 124.293 122.820 -0.015 0.000 1.903 81 A HA -0.079 4.241 4.320 0.000 0.000 0.219 81 A C 1.442 179.020 177.584 -0.009 0.000 1.191 81 A CA 1.972 54.002 52.037 -0.011 0.000 0.638 81 A CB -0.703 18.290 19.000 -0.011 0.000 0.823 81 A HN 0.565 nan 8.150 nan 0.000 0.451 82 A N 0.000 122.814 122.820 -0.011 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 82 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486