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 2qou_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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 V N 5.244 125.117 119.914 -0.069 0.000 2.398 2 V HA 1.007 5.127 4.120 0.000 0.000 0.286 2 V C -0.388 175.630 176.094 -0.128 0.000 1.026 2 V CA 0.807 63.026 62.300 -0.136 0.000 0.868 2 V CB 1.617 33.301 31.823 -0.233 0.000 0.982 2 V HN 1.022 nan 8.190 nan 0.000 0.443 3 T N 4.610 119.084 114.554 -0.133 0.000 2.804 3 T HA 0.668 5.018 4.350 0.000 0.000 0.290 3 T C -0.664 173.965 174.700 -0.119 0.000 1.099 3 T CA -0.816 61.224 62.100 -0.100 0.000 1.011 3 T CB 1.704 70.537 68.868 -0.059 0.000 1.291 3 T HN 0.561 nan 8.240 nan 0.000 0.523 4 I N 2.140 122.662 120.570 -0.079 0.000 2.382 4 I HA 0.498 4.668 4.170 0.000 0.000 0.285 4 I C 0.446 176.534 176.117 -0.048 0.000 1.007 4 I CA -0.964 60.295 61.300 -0.068 0.000 1.142 4 I CB 1.161 39.137 38.000 -0.039 0.000 1.289 4 I HN 0.737 nan 8.210 nan 0.000 0.453 5 R N 5.289 125.767 120.500 -0.037 0.000 3.084 5 R HA 0.909 5.249 4.340 0.000 0.000 0.234 5 R C -1.523 174.778 176.300 0.002 0.000 1.433 5 R CA -1.022 55.066 56.100 -0.020 0.000 1.053 5 R CB 0.966 31.265 30.300 -0.002 0.000 1.449 5 R HN 0.229 nan 8.270 nan 0.000 0.505 6 L N 0.080 121.326 121.223 0.039 0.000 2.342 6 L HA 0.738 5.079 4.340 0.000 0.000 0.271 6 L C -0.742 176.249 176.870 0.201 0.000 1.008 6 L CA -0.673 54.237 54.840 0.117 0.000 0.818 6 L CB 2.105 44.238 42.059 0.124 0.000 1.296 6 L HN 0.899 nan 8.230 nan 0.000 0.427 7 A N 1.929 124.878 122.820 0.216 0.000 2.343 7 A HA 0.686 5.006 4.320 0.000 0.000 0.316 7 A C -0.532 177.198 177.584 0.245 0.000 1.104 7 A CA -0.684 51.497 52.037 0.240 0.000 0.768 7 A CB 1.048 20.210 19.000 0.270 0.000 1.213 7 A HN 0.683 nan 8.150 nan 0.000 0.456 8 R N 1.857 122.416 120.500 0.098 0.000 2.248 8 R HA 0.267 4.607 4.340 0.000 0.000 0.337 8 R C -0.581 175.766 176.300 0.077 0.000 1.106 8 R CA -0.161 55.838 56.100 -0.167 0.000 0.959 8 R CB -0.021 30.050 30.300 -0.381 0.000 1.075 8 R HN 0.925 nan 8.270 nan 0.000 0.480 9 H N 1.739 120.775 119.070 -0.057 0.000 2.654 9 H HA 0.216 4.772 4.556 0.000 0.000 0.264 9 H C 1.024 176.316 175.328 -0.059 0.000 0.954 9 H CA 0.568 56.592 56.048 -0.040 0.000 1.199 9 H CB 0.677 30.420 29.762 -0.032 0.000 1.446 9 H HN 0.723 nan 8.280 nan 0.000 0.516 10 G N 0.350 109.206 108.800 0.093 0.000 2.636 10 G HA2 0.369 4.330 3.960 0.000 0.000 0.246 10 G HA3 0.369 4.330 3.960 0.000 0.000 0.246 10 G C 0.350 175.248 174.900 -0.003 0.000 1.216 10 G CA 0.088 45.218 45.100 0.050 0.000 0.854 10 G HN 0.464 nan 8.290 nan 0.000 0.572 11 A N 0.546 123.362 122.820 -0.006 0.000 2.325 11 A HA 0.429 4.749 4.320 0.000 0.000 0.260 11 A C 1.102 178.682 177.584 -0.005 0.000 1.133 11 A CA -0.172 51.857 52.037 -0.013 0.000 0.801 11 A CB 0.198 19.191 19.000 -0.012 0.000 1.092 11 A HN 0.701 nan 8.150 nan 0.000 0.504 12 K N -0.060 120.337 120.400 -0.005 0.000 2.414 12 K HA 0.030 4.350 4.320 0.000 0.000 0.272 12 K C 0.734 177.343 176.600 0.015 0.000 0.993 12 K CA 0.927 57.216 56.287 0.003 0.000 0.964 12 K CB 0.497 32.998 32.500 0.002 0.000 0.925 12 K HN 0.826 nan 8.250 nan 0.000 0.487 13 K N 1.431 121.846 120.400 0.025 0.000 5.503 13 K HA -0.259 4.061 4.320 0.000 0.000 0.447 13 K C -0.411 176.217 176.600 0.048 0.000 0.396 13 K CA 2.084 58.392 56.287 0.036 0.000 1.904 13 K CB -0.669 31.848 32.500 0.027 0.000 0.786 13 K HN 0.761 nan 8.250 nan 0.000 0.639 14 R N 1.610 122.136 120.500 0.043 0.000 2.575 14 R HA 0.294 4.635 4.340 0.000 0.000 0.281 14 R C -2.336 174.003 176.300 0.067 0.000 1.272 14 R CA -1.638 54.497 56.100 0.058 0.000 1.417 14 R CB 1.432 31.762 30.300 0.049 0.000 1.121 14 R HN 0.252 nan 8.270 nan 0.000 0.583 15 P HA 0.099 nan 4.420 nan 0.000 0.293 15 P C -0.644 176.731 177.300 0.125 0.000 1.298 15 P CA -0.159 62.948 63.100 0.013 0.000 0.757 15 P CB 0.770 32.413 31.700 -0.094 0.000 1.262 16 F N -0.605 119.257 119.950 -0.147 0.000 3.508 16 F HA 0.270 4.797 4.527 0.000 0.000 0.414 16 F C -1.417 174.386 175.800 0.005 0.000 1.119 16 F CA -0.674 57.317 58.000 -0.014 0.000 1.383 16 F CB -0.309 38.669 39.000 -0.037 0.000 2.460 16 F HN 0.025 nan 8.300 nan 0.000 0.737 17 Y N 3.081 123.498 120.300 0.196 0.000 2.569 17 Y HA 0.224 4.775 4.550 0.000 0.000 0.332 17 Y C 0.728 176.767 175.900 0.231 0.000 1.120 17 Y CA 0.296 58.546 58.100 0.249 0.000 1.416 17 Y CB 0.435 39.060 38.460 0.276 0.000 1.210 17 Y HN 0.476 nan 8.280 nan 0.000 0.528 18 Q N 3.238 123.203 119.800 0.276 0.000 2.340 18 Q HA 0.415 4.756 4.340 0.000 0.000 0.259 18 Q C -0.990 175.067 176.000 0.096 0.000 0.964 18 Q CA -0.722 55.197 55.803 0.193 0.000 0.900 18 Q CB 1.017 29.721 28.738 -0.056 0.000 1.228 18 Q HN 0.591 nan 8.270 nan 0.000 0.449 19 V N 4.112 124.105 119.914 0.133 0.000 2.694 19 V HA 0.126 4.246 4.120 0.000 0.000 0.306 19 V C 0.052 176.130 176.094 -0.026 0.000 1.054 19 V CA 0.322 62.651 62.300 0.049 0.000 1.161 19 V CB 1.001 32.852 31.823 0.046 0.000 0.916 19 V HN 0.608 nan 8.190 nan 0.000 0.490 20 V N 5.533 125.412 119.914 -0.058 0.000 3.077 20 V HA 0.493 4.613 4.120 0.000 0.000 0.299 20 V C -0.901 175.146 176.094 -0.079 0.000 1.276 20 V CA -0.477 61.750 62.300 -0.121 0.000 0.993 20 V CB 2.701 34.344 31.823 -0.300 0.000 1.076 20 V HN 0.552 nan 8.190 nan 0.000 0.434 21 V N 5.926 125.792 119.914 -0.080 0.000 2.383 21 V HA 0.951 5.071 4.120 0.000 0.000 0.275 21 V C 0.519 176.515 176.094 -0.163 0.000 1.036 21 V CA 0.683 62.866 62.300 -0.196 0.000 0.889 21 V CB 0.702 32.267 31.823 -0.430 0.000 0.985 21 V HN 1.355 nan 8.190 nan 0.000 0.459 22 A N 3.875 126.604 122.820 -0.153 0.000 2.529 22 A HA 0.627 4.947 4.320 0.000 0.000 0.296 22 A C -0.983 176.533 177.584 -0.114 0.000 1.205 22 A CA -0.623 51.367 52.037 -0.079 0.000 0.671 22 A CB 1.218 20.263 19.000 0.075 0.000 1.301 22 A HN 0.644 nan 8.150 nan 0.000 0.450 23 D N 0.331 120.691 120.400 -0.067 0.000 2.341 23 D HA 0.218 4.858 4.640 0.000 0.000 0.245 23 D C 0.888 177.167 176.300 -0.034 0.000 1.106 23 D CA 0.664 54.628 54.000 -0.059 0.000 0.905 23 D CB 1.230 42.007 40.800 -0.039 0.000 1.202 23 D HN 0.572 nan 8.370 nan 0.000 0.426 24 S N 2.910 118.590 115.700 -0.035 0.000 3.033 24 S HA 0.136 4.606 4.470 0.000 0.000 0.258 24 S C 0.731 175.325 174.600 -0.010 0.000 1.207 24 S CA -0.204 57.983 58.200 -0.021 0.000 1.248 24 S CB 0.004 63.190 63.200 -0.023 0.000 0.932 24 S HN 0.447 nan 8.310 nan 0.000 0.472 25 R N 0.105 120.602 120.500 -0.005 0.000 2.591 25 R HA 0.337 4.677 4.340 0.000 0.000 0.288 25 R C -0.363 175.941 176.300 0.007 0.000 0.947 25 R CA -0.106 55.994 56.100 -0.000 0.000 1.085 25 R CB 0.192 30.490 30.300 -0.004 0.000 1.618 25 R HN 0.468 nan 8.270 nan 0.000 0.524 26 N N 0.472 119.180 118.700 0.013 0.000 2.515 26 N HA 0.484 5.225 4.740 0.000 0.000 0.279 26 N C -0.485 175.047 175.510 0.037 0.000 1.164 26 N CA -0.223 52.842 53.050 0.025 0.000 0.982 26 N CB 1.329 39.839 38.487 0.037 0.000 1.170 26 N HN 0.083 nan 8.380 nan 0.000 0.474 27 A N 1.333 124.177 122.820 0.039 0.000 2.386 27 A HA 0.070 4.391 4.320 0.000 0.000 0.246 27 A C 1.159 178.783 177.584 0.066 0.000 1.089 27 A CA -0.266 51.797 52.037 0.043 0.000 0.790 27 A CB 0.309 19.328 19.000 0.032 0.000 1.042 27 A HN 0.903 nan 8.150 nan 0.000 0.497 28 R N 1.634 122.174 120.500 0.067 0.000 2.223 28 R HA -0.226 4.114 4.340 0.000 0.000 0.229 28 R C 0.940 177.318 176.300 0.130 0.000 1.105 28 R CA 2.334 58.490 56.100 0.093 0.000 0.880 28 R CB -1.044 29.309 30.300 0.088 0.000 0.853 28 R HN 0.738 nan 8.270 nan 0.000 0.429 29 N N 1.341 120.104 118.700 0.105 0.000 2.571 29 N HA 0.030 4.771 4.740 0.000 0.000 0.189 29 N C 0.826 176.430 175.510 0.157 0.000 1.154 29 N CA 0.994 54.119 53.050 0.124 0.000 0.907 29 N CB -0.163 38.263 38.487 -0.102 0.000 0.977 29 N HN 0.504 nan 8.380 nan 0.000 0.449 30 G N 0.947 109.824 108.800 0.129 0.000 2.647 30 G HA2 -0.017 3.943 3.960 0.000 0.000 0.271 30 G HA3 -0.017 3.943 3.960 0.000 0.000 0.271 30 G C 0.286 175.297 174.900 0.186 0.000 1.300 30 G CA -0.487 44.682 45.100 0.115 0.000 0.997 30 G HN 0.274 nan 8.290 nan 0.000 0.533 31 R N -1.087 119.459 120.500 0.077 0.000 2.705 31 R HA 0.147 4.487 4.340 0.000 0.000 0.264 31 R C -0.770 175.586 176.300 0.093 0.000 0.988 31 R CA 0.694 56.778 56.100 -0.027 0.000 1.103 31 R CB -0.121 30.136 30.300 -0.073 0.000 0.950 31 R HN 0.572 nan 8.270 nan 0.000 0.427 32 F N 0.926 120.886 119.950 0.017 0.000 2.628 32 F HA 0.350 4.877 4.527 0.000 0.000 0.309 32 F C 0.235 176.034 175.800 -0.000 0.000 1.108 32 F CA -1.243 56.756 58.000 -0.001 0.000 0.971 32 F CB 0.641 39.650 39.000 0.016 0.000 1.279 32 F HN 0.302 nan 8.300 nan 0.000 0.441 33 I N 0.726 121.380 120.570 0.139 0.000 2.090 33 I HA -0.114 4.056 4.170 0.000 0.000 0.236 33 I C 0.606 176.880 176.117 0.260 0.000 1.064 33 I CA 1.687 63.045 61.300 0.096 0.000 1.324 33 I CB -0.202 37.781 38.000 -0.028 0.000 1.044 33 I HN 0.816 nan 8.210 nan 0.000 0.399 34 E N 0.706 121.121 120.200 0.358 0.000 2.366 34 E HA 0.414 4.764 4.350 0.000 0.000 0.278 34 E C -0.639 176.141 176.600 0.300 0.000 0.923 34 E CA -0.973 55.679 56.400 0.420 0.000 0.761 34 E CB 1.954 31.915 29.700 0.435 0.000 1.231 34 E HN -0.059 nan 8.360 nan 0.000 0.443 35 R N 2.334 122.947 120.500 0.188 0.000 2.368 35 R HA 0.543 4.883 4.340 0.000 0.000 0.302 35 R C -1.672 174.660 176.300 0.054 0.000 1.002 35 R CA -0.652 55.405 56.100 -0.072 0.000 0.929 35 R CB 1.713 31.850 30.300 -0.272 0.000 1.073 35 R HN 0.462 nan 8.270 nan 0.000 0.464 36 V N 4.942 124.881 119.914 0.042 0.000 2.569 36 V HA 0.588 4.709 4.120 0.000 0.000 0.301 36 V C 0.126 176.265 176.094 0.075 0.000 1.044 36 V CA 0.661 63.014 62.300 0.089 0.000 0.874 36 V CB 1.142 33.045 31.823 0.132 0.000 1.002 36 V HN 1.100 nan 8.190 nan 0.000 0.424 37 G N 5.643 114.500 108.800 0.095 0.000 2.726 37 G HA2 -0.076 3.885 3.960 0.000 0.000 0.261 37 G HA3 -0.076 3.885 3.960 0.000 0.000 0.261 37 G C -0.761 174.255 174.900 0.195 0.000 1.352 37 G CA 0.861 46.011 45.100 0.083 0.000 0.906 37 G HN 2.318 nan 8.290 nan 0.000 0.566 38 F N -3.519 116.469 119.950 0.064 0.000 2.817 38 F HA 0.843 5.370 4.527 0.000 0.000 0.317 38 F C -1.089 174.769 175.800 0.097 0.000 1.168 38 F CA -1.543 56.510 58.000 0.088 0.000 0.911 38 F CB 1.169 40.262 39.000 0.154 0.000 1.337 38 F HN 1.148 nan 8.300 nan 0.000 0.464 39 F N 1.765 121.795 119.950 0.134 0.000 2.626 39 F HA 0.704 5.231 4.527 0.000 0.000 0.311 39 F C -1.861 173.780 175.800 -0.264 0.000 1.088 39 F CA -0.774 57.175 58.000 -0.086 0.000 0.949 39 F CB 2.168 41.124 39.000 -0.073 0.000 1.322 39 F HN 0.821 nan 8.300 nan 0.000 0.461 40 N N 4.175 121.915 118.700 -1.601 0.000 2.519 40 N HA 0.436 5.177 4.740 0.000 0.000 0.291 40 N C -2.831 171.909 175.510 -1.285 0.000 1.107 40 N CA -1.869 50.431 53.050 -1.249 0.000 0.904 40 N CB 2.618 40.653 38.487 -0.754 0.000 1.500 40 N HN 0.296 nan 8.380 nan 0.000 0.510 41 P HA 0.158 nan 4.420 nan 0.000 0.249 41 P C -0.224 177.026 177.300 -0.083 0.000 1.593 41 P CA 0.149 63.149 63.100 -0.166 0.000 0.896 41 P CB 0.214 32.058 31.700 0.239 0.000 1.581 42 I N -1.068 119.408 120.570 -0.156 0.000 3.263 42 I HA 0.406 4.576 4.170 0.000 0.000 0.285 42 I C 1.071 177.147 176.117 -0.069 0.000 0.679 42 I CA -0.013 61.250 61.300 -0.063 0.000 2.897 42 I CB -0.886 37.103 38.000 -0.019 0.000 1.538 42 I HN 0.064 nan 8.210 nan 0.000 0.520 43 A N 1.544 124.333 122.820 -0.053 0.000 6.359 43 A HA -0.091 4.229 4.320 0.000 0.000 0.256 43 A C 0.398 177.973 177.584 -0.015 0.000 2.122 43 A CA 1.457 53.474 52.037 -0.033 0.000 0.707 43 A CB -1.691 17.272 19.000 -0.061 0.000 1.048 43 A HN 1.744 nan 8.150 nan 0.000 0.373 44 S N -2.228 113.468 115.700 -0.008 0.000 3.895 44 S HA 0.399 4.869 4.470 0.000 0.000 0.096 44 S C -0.091 174.510 174.600 0.001 0.000 0.858 44 S CA 1.192 59.391 58.200 -0.002 0.000 0.827 44 S CB -0.109 63.093 63.200 0.003 0.000 1.078 44 S HN 2.362 nan 8.310 nan 0.000 0.717 45 E N 2.192 122.392 120.200 -0.002 0.000 2.883 45 E HA -0.239 4.111 4.350 0.000 0.000 0.271 45 E C 0.264 176.869 176.600 0.008 0.000 1.049 45 E CA 1.410 57.811 56.400 0.002 0.000 0.817 45 E CB -1.304 28.397 29.700 0.002 0.000 1.407 45 E HN 1.031 nan 8.360 nan 0.000 0.434 46 K N 1.020 121.426 120.400 0.011 0.000 3.387 46 K HA 0.012 4.332 4.320 0.000 0.000 0.300 46 K C 0.171 176.786 176.600 0.025 0.000 0.980 46 K CA 0.401 56.699 56.287 0.018 0.000 1.098 46 K CB 0.194 32.707 32.500 0.021 0.000 1.227 46 K HN -0.085 nan 8.250 nan 0.000 0.367 47 E N -0.388 119.825 120.200 0.022 0.000 2.971 47 E HA -0.212 4.138 4.350 0.000 0.000 0.278 47 E C -0.470 176.154 176.600 0.040 0.000 1.009 47 E CA 1.622 58.038 56.400 0.027 0.000 0.862 47 E CB -1.383 28.333 29.700 0.027 0.000 1.436 47 E HN 0.809 nan 8.360 nan 0.000 0.434 48 E N -2.677 117.546 120.200 0.039 0.000 2.398 48 E HA 0.610 4.960 4.350 0.000 0.000 0.280 48 E C 0.317 176.932 176.600 0.024 0.000 1.122 48 E CA 0.222 56.656 56.400 0.056 0.000 0.873 48 E CB 0.685 30.457 29.700 0.121 0.000 1.294 48 E HN -0.011 nan 8.360 nan 0.000 0.435 49 G N -0.143 108.657 108.800 -0.000 0.000 3.198 49 G HA2 0.330 4.290 3.960 0.000 0.000 0.212 49 G HA3 0.330 4.290 3.960 0.000 0.000 0.212 49 G C -0.564 174.243 174.900 -0.156 0.000 1.467 49 G CA 0.566 45.623 45.100 -0.071 0.000 0.740 49 G HN 0.601 nan 8.290 nan 0.000 0.930 50 T N 0.899 115.336 114.554 -0.196 0.000 4.391 50 T HA 0.395 4.745 4.350 0.000 0.000 0.384 50 T C -0.608 173.833 174.700 -0.431 0.000 1.000 50 T CA -0.743 61.138 62.100 -0.366 0.000 1.038 50 T CB 2.159 70.959 68.868 -0.114 0.000 1.175 50 T HN 0.305 nan 8.240 nan 0.000 0.466 51 R N 1.414 121.399 120.500 -0.858 0.000 2.745 51 R HA 0.781 5.121 4.340 0.000 0.000 0.251 51 R C 0.664 176.768 176.300 -0.328 0.000 1.257 51 R CA -0.370 55.412 56.100 -0.530 0.000 1.102 51 R CB 0.057 30.013 30.300 -0.574 0.000 1.151 51 R HN 0.447 nan 8.270 nan 0.000 0.571 52 L N -2.023 119.093 121.223 -0.179 0.000 2.459 52 L HA 0.105 4.445 4.340 0.000 0.000 0.276 52 L C -1.292 175.561 176.870 -0.028 0.000 1.104 52 L CA 0.520 55.308 54.840 -0.086 0.000 1.393 52 L CB 0.060 42.080 42.059 -0.064 0.000 2.603 52 L HN 0.756 nan 8.230 nan 0.000 0.550 53 D N 0.978 121.364 120.400 -0.023 0.000 3.620 53 D HA -0.186 4.454 4.640 0.000 0.000 0.237 53 D C 0.849 177.163 176.300 0.023 0.000 1.111 53 D CA 0.814 54.820 54.000 0.009 0.000 1.070 53 D CB -0.530 40.290 40.800 0.033 0.000 0.891 53 D HN 0.361 nan 8.370 nan 0.000 0.412 54 L N 2.376 123.607 121.223 0.014 0.000 2.005 54 L HA -0.175 4.165 4.340 0.000 0.000 0.207 54 L C 2.500 179.389 176.870 0.033 0.000 1.072 54 L CA 1.741 56.594 54.840 0.022 0.000 0.744 54 L CB -0.585 41.480 42.059 0.010 0.000 0.895 54 L HN 0.469 nan 8.230 nan 0.000 0.433 55 D N -0.396 120.016 120.400 0.019 0.000 2.200 55 D HA -0.281 4.359 4.640 0.000 0.000 0.192 55 D C 2.111 178.423 176.300 0.019 0.000 1.008 55 D CA 1.460 55.467 54.000 0.011 0.000 0.872 55 D CB -0.230 40.566 40.800 -0.006 0.000 0.923 55 D HN 0.097 nan 8.370 nan 0.000 0.447 56 R N -0.144 120.380 120.500 0.040 0.000 2.062 56 R HA 0.072 4.412 4.340 0.000 0.000 0.226 56 R C 2.455 178.842 176.300 0.145 0.000 1.125 56 R CA 0.432 56.573 56.100 0.068 0.000 0.966 56 R CB -0.732 29.628 30.300 0.101 0.000 0.861 56 R HN 0.330 nan 8.270 nan 0.000 0.433 57 I N 1.309 121.969 120.570 0.149 0.000 2.145 57 I HA -0.302 3.868 4.170 0.000 0.000 0.244 57 I C 2.422 178.643 176.117 0.173 0.000 1.075 57 I CA 1.701 63.108 61.300 0.179 0.000 1.332 57 I CB -1.586 36.475 38.000 0.102 0.000 1.033 57 I HN 0.058 nan 8.210 nan 0.000 0.410 58 A N 0.257 123.144 122.820 0.111 0.000 1.849 58 A HA -0.338 3.982 4.320 0.000 0.000 0.217 58 A C 2.294 179.941 177.584 0.105 0.000 1.202 58 A CA 2.448 54.539 52.037 0.091 0.000 0.629 58 A CB -1.359 17.677 19.000 0.061 0.000 0.834 58 A HN 0.558 nan 8.150 nan 0.000 0.447 59 H N -1.721 117.321 119.070 -0.046 0.000 2.330 59 H HA -0.265 4.291 4.556 0.000 0.000 0.290 59 H C 1.856 177.109 175.328 -0.125 0.000 1.111 59 H CA 2.511 58.467 56.048 -0.153 0.000 1.226 59 H CB -0.463 29.113 29.762 -0.310 0.000 1.355 59 H HN 0.719 nan 8.280 nan 0.000 0.485 60 W N -0.596 120.706 121.300 0.004 0.000 2.378 60 W HA -0.129 4.531 4.660 0.000 0.000 0.313 60 W C 2.743 179.230 176.519 -0.053 0.000 1.197 60 W CA 1.085 58.397 57.345 -0.055 0.000 1.304 60 W CB -0.544 28.922 29.460 0.010 0.000 1.148 60 W HN -0.025 nan 8.180 nan 0.000 0.494 61 V N 0.780 120.836 119.914 0.238 0.000 2.278 61 V HA -0.318 3.802 4.120 0.000 0.000 0.251 61 V C 2.219 178.359 176.094 0.076 0.000 1.062 61 V CA 2.114 64.489 62.300 0.126 0.000 1.038 61 V CB -1.846 30.030 31.823 0.089 0.000 0.646 61 V HN 0.442 nan 8.190 nan 0.000 0.447 62 G N -1.507 107.320 108.800 0.045 0.000 2.534 62 G HA2 -0.168 3.793 3.960 0.000 0.000 0.217 62 G HA3 -0.168 3.793 3.960 0.000 0.000 0.217 62 G C 1.284 176.178 174.900 -0.010 0.000 1.128 62 G CA 0.188 45.294 45.100 0.009 0.000 0.784 62 G HN 0.589 nan 8.290 nan 0.000 0.542 63 Q N -0.429 119.366 119.800 -0.007 0.000 2.212 63 Q HA 0.340 4.681 4.340 0.000 0.000 0.213 63 Q C 1.455 177.501 176.000 0.076 0.000 0.874 63 Q CA 0.193 55.994 55.803 -0.002 0.000 0.965 63 Q CB 0.469 29.165 28.738 -0.072 0.000 1.074 63 Q HN 0.426 nan 8.270 nan 0.000 0.473 64 G N 0.139 108.978 108.800 0.065 0.000 2.175 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 64 G C 0.276 175.212 174.900 0.060 0.000 0.982 64 G CA -0.079 45.054 45.100 0.056 0.000 0.641 64 G HN 0.522 nan 8.290 nan 0.000 0.527 65 A N -0.243 122.637 122.820 0.099 0.000 2.366 65 A HA 0.803 5.123 4.320 0.000 0.000 0.249 65 A C 0.936 178.539 177.584 0.031 0.000 1.084 65 A CA 1.408 53.480 52.037 0.059 0.000 0.794 65 A CB 0.529 19.604 19.000 0.125 0.000 1.034 65 A HN 0.734 nan 8.150 nan 0.000 0.491 66 T N -0.400 114.151 114.554 -0.006 0.000 2.765 66 T HA 0.703 5.053 4.350 0.000 0.000 0.251 66 T C -0.661 174.031 174.700 -0.013 0.000 1.027 66 T CA 0.020 62.115 62.100 -0.007 0.000 1.030 66 T CB 0.513 69.370 68.868 -0.018 0.000 1.935 66 T HN 1.066 nan 8.240 nan 0.000 0.563 67 I N 0.152 120.709 120.570 -0.022 0.000 2.718 67 I HA 0.387 4.558 4.170 0.000 0.000 0.287 67 I C -0.827 175.268 176.117 -0.036 0.000 1.645 67 I CA -0.238 61.045 61.300 -0.028 0.000 1.030 67 I CB 1.694 39.682 38.000 -0.019 0.000 1.470 67 I HN 0.611 nan 8.210 nan 0.000 0.455 68 S N 4.432 120.104 115.700 -0.047 0.000 2.632 68 S HA 0.312 4.782 4.470 0.000 0.000 0.267 68 S C 0.718 175.278 174.600 -0.067 0.000 1.276 68 S CA 0.154 58.322 58.200 -0.054 0.000 0.998 68 S CB 0.727 63.892 63.200 -0.058 0.000 0.953 68 S HN 0.685 nan 8.310 nan 0.000 0.547 69 D N 1.871 122.230 120.400 -0.069 0.000 2.120 69 D HA -0.158 4.482 4.640 0.000 0.000 0.191 69 D C 1.979 178.212 176.300 -0.111 0.000 0.994 69 D CA 1.435 55.389 54.000 -0.078 0.000 0.838 69 D CB -0.484 40.273 40.800 -0.071 0.000 0.976 69 D HN 0.546 nan 8.370 nan 0.000 0.447 70 R N 1.266 121.679 120.500 -0.145 0.000 2.136 70 R HA -0.171 4.169 4.340 0.000 0.000 0.242 70 R C 2.307 178.460 176.300 -0.245 0.000 1.131 70 R CA 1.791 57.758 56.100 -0.222 0.000 0.937 70 R CB -1.186 28.943 30.300 -0.285 0.000 0.863 70 R HN 0.179 nan 8.270 nan 0.000 0.435 71 V N 0.443 120.232 119.914 -0.209 0.000 2.255 71 V HA -0.224 3.896 4.120 0.000 0.000 0.247 71 V C 2.127 178.144 176.094 -0.128 0.000 1.051 71 V CA 2.585 64.778 62.300 -0.178 0.000 1.018 71 V CB -1.008 30.747 31.823 -0.114 0.000 0.641 71 V HN 0.549 nan 8.190 nan 0.000 0.445 72 A N -0.074 122.689 122.820 -0.096 0.000 1.948 72 A HA -0.140 4.180 4.320 0.000 0.000 0.220 72 A C 2.482 180.022 177.584 -0.074 0.000 1.177 72 A CA 2.560 54.556 52.037 -0.067 0.000 0.636 72 A CB -1.200 17.768 19.000 -0.053 0.000 0.815 72 A HN 1.017 nan 8.150 nan 0.000 0.449 73 A N 0.063 122.825 122.820 -0.097 0.000 1.908 73 A HA -0.115 4.205 4.320 0.000 0.000 0.218 73 A C 2.130 179.660 177.584 -0.091 0.000 1.181 73 A CA 1.600 53.581 52.037 -0.094 0.000 0.627 73 A CB -0.695 18.235 19.000 -0.117 0.000 0.818 73 A HN 0.537 nan 8.150 nan 0.000 0.445 74 L N -0.562 120.589 121.223 -0.120 0.000 2.043 74 L HA -0.241 4.099 4.340 0.000 0.000 0.212 74 L C 2.485 179.321 176.870 -0.056 0.000 1.075 74 L CA 1.635 56.418 54.840 -0.095 0.000 0.752 74 L CB -0.961 41.026 42.059 -0.119 0.000 0.891 74 L HN 0.392 nan 8.230 nan 0.000 0.432 75 I N -0.149 120.390 120.570 -0.052 0.000 2.194 75 I HA -0.300 3.870 4.170 0.000 0.000 0.246 75 I C 2.673 178.774 176.117 -0.028 0.000 1.093 75 I CA 1.392 62.672 61.300 -0.033 0.000 1.355 75 I CB -0.454 37.532 38.000 -0.024 0.000 1.046 75 I HN 0.265 nan 8.210 nan 0.000 0.413 76 K N 0.957 121.338 120.400 -0.031 0.000 2.044 76 K HA -0.076 4.244 4.320 0.000 0.000 0.204 76 K C 1.928 178.513 176.600 -0.024 0.000 1.049 76 K CA 1.146 57.418 56.287 -0.026 0.000 0.945 76 K CB -0.452 32.031 32.500 -0.027 0.000 0.724 76 K HN 0.398 nan 8.250 nan 0.000 0.440 77 E N 0.986 121.169 120.200 -0.029 0.000 2.187 77 E HA -0.140 4.210 4.350 0.000 0.000 0.199 77 E C 0.745 177.335 176.600 -0.016 0.000 1.004 77 E CA 0.582 56.969 56.400 -0.022 0.000 0.813 77 E CB 0.000 29.687 29.700 -0.022 0.000 0.736 77 E HN -0.049 nan 8.360 nan 0.000 0.468 78 V N 2.395 122.298 119.914 -0.020 0.000 2.465 78 V HA 0.051 4.171 4.120 0.000 0.000 0.279 78 V C -0.524 175.560 176.094 -0.017 0.000 1.045 78 V CA -0.836 61.453 62.300 -0.019 0.000 0.938 78 V CB 1.166 32.973 31.823 -0.026 0.000 0.986 78 V HN 0.157 nan 8.190 nan 0.000 0.467 79 N N 6.104 124.796 118.700 -0.014 0.000 2.383 79 N HA -0.058 4.682 4.740 0.000 0.000 0.295 79 N C 0.902 176.405 175.510 -0.011 0.000 1.281 79 N CA 0.303 53.347 53.050 -0.011 0.000 1.048 79 N CB 0.288 38.769 38.487 -0.010 0.000 1.455 79 N HN 0.701 nan 8.380 nan 0.000 0.488 80 K N 1.673 122.066 120.400 -0.011 0.000 2.209 80 K HA -0.151 4.169 4.320 0.000 0.000 0.204 80 K C 1.700 178.297 176.600 -0.006 0.000 1.048 80 K CA 0.879 57.160 56.287 -0.009 0.000 0.940 80 K CB 0.120 32.615 32.500 -0.008 0.000 0.729 80 K HN 0.461 nan 8.250 nan 0.000 0.451 81 A N 1.065 123.882 122.820 -0.006 0.000 1.848 81 A HA -0.044 4.276 4.320 0.000 0.000 0.217 81 A C 1.109 178.690 177.584 -0.004 0.000 1.220 81 A CA 2.094 54.129 52.037 -0.004 0.000 0.645 81 A CB -0.646 18.351 19.000 -0.004 0.000 0.842 81 A HN 0.482 nan 8.150 nan 0.000 0.451 82 A N 0.000 122.817 122.820 -0.005 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 82 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486