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 2wwl_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 V N 1.838 121.734 119.914 -0.031 0.000 2.919 2 V HA 1.014 5.134 4.120 -0.000 0.000 0.316 2 V C -0.424 175.623 176.094 -0.077 0.000 1.077 2 V CA -0.328 61.919 62.300 -0.087 0.000 0.977 2 V CB 2.026 33.726 31.823 -0.205 0.000 1.039 2 V HN 0.857 nan 8.190 nan 0.000 0.441 3 T N 4.358 118.858 114.554 -0.091 0.000 2.965 3 T HA 0.585 4.935 4.350 -0.000 0.000 0.306 3 T C -0.364 174.281 174.700 -0.091 0.000 0.991 3 T CA -0.108 61.951 62.100 -0.068 0.000 1.001 3 T CB 0.770 69.614 68.868 -0.040 0.000 0.984 3 T HN 0.673 nan 8.240 nan 0.000 0.446 4 I N 4.659 125.172 120.570 -0.095 0.000 2.428 4 I HA 0.629 4.799 4.170 -0.000 0.000 0.289 4 I C 0.582 176.649 176.117 -0.083 0.000 1.019 4 I CA -0.621 60.615 61.300 -0.106 0.000 1.351 4 I CB 0.749 38.692 38.000 -0.095 0.000 1.412 4 I HN 0.581 nan 8.210 nan 0.000 0.513 5 R N 5.037 125.483 120.500 -0.090 0.000 2.728 5 R HA 0.615 4.955 4.340 -0.000 0.000 0.274 5 R C -1.801 174.450 176.300 -0.081 0.000 1.030 5 R CA -1.111 54.945 56.100 -0.074 0.000 0.876 5 R CB 1.160 31.435 30.300 -0.042 0.000 1.259 5 R HN 0.364 nan 8.270 nan 0.000 0.468 6 L N 0.552 121.733 121.223 -0.070 0.000 2.421 6 L HA 0.774 5.114 4.340 -0.000 0.000 0.263 6 L C -0.051 176.821 176.870 0.004 0.000 1.122 6 L CA -0.937 53.879 54.840 -0.041 0.000 0.804 6 L CB 1.526 43.522 42.059 -0.106 0.000 1.150 6 L HN 0.918 nan 8.230 nan 0.000 0.457 7 A N 1.953 124.774 122.820 0.000 0.000 2.768 7 A HA 0.318 4.638 4.320 -0.000 0.000 0.298 7 A C -0.564 176.801 177.584 -0.365 0.000 1.159 7 A CA -0.604 51.370 52.037 -0.104 0.000 0.783 7 A CB 0.666 19.597 19.000 -0.115 0.000 1.333 7 A HN 0.737 nan 8.150 nan 0.000 0.412 8 R N 2.112 122.542 120.500 -0.117 0.000 2.370 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.309 8 R C -0.454 175.796 176.300 -0.085 0.000 1.059 8 R CA -0.037 55.918 56.100 -0.242 0.000 0.981 8 R CB 0.215 30.380 30.300 -0.225 0.000 0.972 8 R HN 0.781 nan 8.270 nan 0.000 0.437 9 H N 2.571 121.690 119.070 0.080 0.000 2.893 9 H HA 0.167 4.723 4.556 -0.000 0.000 0.270 9 H C 0.735 176.099 175.328 0.060 0.000 1.095 9 H CA 0.224 56.330 56.048 0.097 0.000 1.186 9 H CB 0.887 30.741 29.762 0.154 0.000 1.562 9 H HN 0.733 nan 8.280 nan 0.000 0.536 10 G N 0.920 109.819 108.800 0.164 0.000 2.544 10 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 10 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 10 G C 0.213 175.124 174.900 0.018 0.000 1.247 10 G CA 0.163 45.310 45.100 0.080 0.000 0.840 10 G HN 0.374 nan 8.290 nan 0.000 0.578 11 A N 1.359 124.174 122.820 -0.008 0.000 2.483 11 A HA 0.375 4.695 4.320 -0.000 0.000 0.238 11 A C 0.948 178.522 177.584 -0.016 0.000 1.070 11 A CA -0.114 51.915 52.037 -0.013 0.000 0.770 11 A CB 0.094 19.081 19.000 -0.022 0.000 1.008 11 A HN 0.864 nan 8.150 nan 0.000 0.497 12 K N 1.160 121.554 120.400 -0.010 0.000 2.572 12 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 12 K C 0.041 176.633 176.600 -0.013 0.000 0.990 12 K CA 1.467 57.748 56.287 -0.009 0.000 1.097 12 K CB -0.163 32.335 32.500 -0.004 0.000 0.819 12 K HN 0.683 nan 8.250 nan 0.000 0.482 13 K N 1.559 121.952 120.400 -0.011 0.000 3.156 13 K HA -0.270 4.049 4.320 -0.000 0.000 0.266 13 K C -0.454 176.137 176.600 -0.015 0.000 0.966 13 K CA 1.192 57.473 56.287 -0.009 0.000 0.719 13 K CB -0.966 31.531 32.500 -0.004 0.000 1.333 13 K HN 0.671 nan 8.250 nan 0.000 0.468 14 R N -0.246 120.236 120.500 -0.029 0.000 2.980 14 R HA 0.077 4.417 4.340 -0.000 0.000 0.211 14 R C -3.023 173.235 176.300 -0.071 0.000 1.542 14 R CA -1.198 54.880 56.100 -0.037 0.000 0.924 14 R CB 0.793 31.079 30.300 -0.023 0.000 1.492 14 R HN -0.189 nan 8.270 nan 0.000 0.436 15 P HA -0.063 nan 4.420 nan 0.000 0.260 15 P C -1.188 175.926 177.300 -0.310 0.000 1.185 15 P CA 0.558 63.456 63.100 -0.338 0.000 0.763 15 P CB 0.002 31.433 31.700 -0.449 0.000 0.776 16 F N 5.263 124.944 119.950 -0.448 0.000 2.552 16 F HA 0.360 4.886 4.527 -0.000 0.000 0.369 16 F C -0.190 175.382 175.800 -0.380 0.000 1.112 16 F CA -1.003 56.804 58.000 -0.323 0.000 1.129 16 F CB 0.393 39.310 39.000 -0.138 0.000 1.360 16 F HN 0.223 nan 8.300 nan 0.000 0.473 17 Y N 2.826 122.879 120.300 -0.412 0.000 2.285 17 Y HA 0.122 4.672 4.550 -0.000 0.000 0.356 17 Y C 0.560 176.172 175.900 -0.481 0.000 1.267 17 Y CA 0.323 58.206 58.100 -0.361 0.000 1.574 17 Y CB 0.294 38.642 38.460 -0.187 0.000 1.378 17 Y HN 0.520 nan 8.280 nan 0.000 0.679 18 Q N 0.431 120.169 119.800 -0.103 0.000 2.487 18 Q HA 0.310 4.650 4.340 -0.000 0.000 0.234 18 Q C -2.130 173.824 176.000 -0.077 0.000 0.828 18 Q CA -0.409 55.345 55.803 -0.082 0.000 0.907 18 Q CB 1.507 30.226 28.738 -0.033 0.000 1.462 18 Q HN 0.588 nan 8.270 nan 0.000 0.442 19 V N 4.837 124.736 119.914 -0.025 0.000 2.446 19 V HA 0.494 4.613 4.120 -0.000 0.000 0.276 19 V C -0.687 175.342 176.094 -0.109 0.000 1.030 19 V CA 0.436 62.700 62.300 -0.061 0.000 1.033 19 V CB 1.085 32.882 31.823 -0.043 0.000 0.993 19 V HN 0.570 nan 8.190 nan 0.000 0.477 20 V N 6.922 126.726 119.914 -0.183 0.000 3.078 20 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 20 V C -0.768 175.185 176.094 -0.236 0.000 1.138 20 V CA -0.465 61.655 62.300 -0.299 0.000 1.007 20 V CB 2.809 34.250 31.823 -0.637 0.000 1.045 20 V HN 0.611 nan 8.190 nan 0.000 0.432 21 V N 5.392 125.149 119.914 -0.262 0.000 2.370 21 V HA 0.885 5.005 4.120 -0.000 0.000 0.283 21 V C 0.514 176.497 176.094 -0.185 0.000 1.023 21 V CA 0.649 62.781 62.300 -0.280 0.000 0.857 21 V CB 0.568 32.090 31.823 -0.503 0.000 0.985 21 V HN 1.215 nan 8.190 nan 0.000 0.443 22 A N 4.435 127.192 122.820 -0.105 0.000 3.827 22 A HA 0.850 5.170 4.320 -0.000 0.000 0.199 22 A C -1.002 176.562 177.584 -0.033 0.000 0.867 22 A CA -0.545 51.498 52.037 0.009 0.000 0.776 22 A CB 1.086 20.157 19.000 0.119 0.000 1.446 22 A HN 0.651 nan 8.150 nan 0.000 0.768 23 D N 0.359 120.763 120.400 0.006 0.000 2.756 23 D HA 0.416 5.056 4.640 -0.000 0.000 0.226 23 D C -1.187 175.118 176.300 0.008 0.000 1.186 23 D CA -0.153 53.842 54.000 -0.008 0.000 0.845 23 D CB 1.818 42.614 40.800 -0.006 0.000 1.610 23 D HN 0.474 nan 8.370 nan 0.000 0.465 24 S N 1.067 116.767 115.700 -0.000 0.000 2.681 24 S HA 0.416 4.886 4.470 -0.000 0.000 0.313 24 S C 0.609 175.213 174.600 0.007 0.000 1.137 24 S CA -0.669 57.535 58.200 0.006 0.000 1.045 24 S CB -0.026 63.174 63.200 -0.000 0.000 1.208 24 S HN 0.657 nan 8.310 nan 0.000 0.523 25 R N 0.871 121.378 120.500 0.012 0.000 2.526 25 R HA 0.130 4.470 4.340 -0.000 0.000 0.067 25 R C -1.178 175.129 176.300 0.012 0.000 0.504 25 R CA -0.472 55.634 56.100 0.010 0.000 0.732 25 R CB -1.431 28.873 30.300 0.007 0.000 0.925 25 R HN 0.555 nan 8.270 nan 0.000 0.574 26 N N 0.421 119.132 118.700 0.019 0.000 2.934 26 N HA 0.618 5.358 4.740 -0.000 0.000 0.253 26 N C -1.511 174.019 175.510 0.034 0.000 1.466 26 N CA -0.447 52.615 53.050 0.020 0.000 0.858 26 N CB 1.565 40.065 38.487 0.020 0.000 1.459 26 N HN 0.296 nan 8.380 nan 0.000 0.532 27 A N 0.263 123.101 122.820 0.030 0.000 2.388 27 A HA 0.233 4.553 4.320 -0.000 0.000 0.257 27 A C 1.377 179.021 177.584 0.100 0.000 1.095 27 A CA -0.216 51.849 52.037 0.047 0.000 0.791 27 A CB 0.152 19.168 19.000 0.027 0.000 1.029 27 A HN 0.891 nan 8.150 nan 0.000 0.489 28 R N 1.550 122.119 120.500 0.114 0.000 2.096 28 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 28 R C 0.078 176.552 176.300 0.289 0.000 1.139 28 R CA 2.057 58.257 56.100 0.166 0.000 0.952 28 R CB -0.331 30.044 30.300 0.125 0.000 0.854 28 R HN 0.615 nan 8.270 nan 0.000 0.436 29 N N 0.424 119.279 118.700 0.258 0.000 2.230 29 N HA 0.127 4.867 4.740 -0.000 0.000 0.202 29 N C 0.472 176.030 175.510 0.079 0.000 1.119 29 N CA 0.661 53.928 53.050 0.362 0.000 0.851 29 N CB 1.205 39.870 38.487 0.296 0.000 0.990 29 N HN 0.438 nan 8.380 nan 0.000 0.497 30 G N -0.059 108.727 108.800 -0.024 0.000 3.387 30 G HA2 0.133 4.093 3.960 -0.000 0.000 0.195 30 G HA3 0.133 4.093 3.960 -0.000 0.000 0.195 30 G C -0.071 174.542 174.900 -0.478 0.000 1.853 30 G CA -0.402 44.576 45.100 -0.202 0.000 0.879 30 G HN 0.153 nan 8.290 nan 0.000 0.651 31 R N -0.075 120.279 120.500 -0.243 0.000 2.401 31 R HA 0.434 4.773 4.340 -0.000 0.000 0.299 31 R C -1.092 175.198 176.300 -0.017 0.000 1.064 31 R CA 0.092 56.073 56.100 -0.198 0.000 1.000 31 R CB -0.101 30.156 30.300 -0.071 0.000 0.973 31 R HN 0.301 nan 8.270 nan 0.000 0.438 32 F N 3.719 123.666 119.950 -0.004 0.000 2.620 32 F HA 0.353 4.880 4.527 -0.000 0.000 0.320 32 F C 0.765 176.543 175.800 -0.037 0.000 1.069 32 F CA -1.510 56.480 58.000 -0.016 0.000 0.953 32 F CB 1.385 40.388 39.000 0.005 0.000 1.322 32 F HN 0.261 nan 8.300 nan 0.000 0.479 33 I N 0.182 120.849 120.570 0.162 0.000 3.025 33 I HA 0.108 4.278 4.170 -0.000 0.000 0.236 33 I C -0.229 175.917 176.117 0.050 0.000 1.063 33 I CA 0.693 62.002 61.300 0.015 0.000 1.476 33 I CB -0.704 37.200 38.000 -0.161 0.000 1.331 33 I HN 0.567 nan 8.210 nan 0.000 0.457 34 E N -0.247 119.938 120.200 -0.025 0.000 2.388 34 E HA 0.482 4.832 4.350 -0.000 0.000 0.280 34 E C -0.760 175.808 176.600 -0.054 0.000 1.019 34 E CA -0.754 55.659 56.400 0.023 0.000 0.806 34 E CB 0.966 30.722 29.700 0.092 0.000 1.246 34 E HN 0.004 nan 8.360 nan 0.000 0.443 35 R N -0.154 120.334 120.500 -0.020 0.000 2.747 35 R HA 0.609 4.949 4.340 -0.000 0.000 0.278 35 R C 0.484 176.794 176.300 0.017 0.000 1.153 35 R CA 0.107 56.176 56.100 -0.051 0.000 1.206 35 R CB 0.447 30.756 30.300 0.014 0.000 1.161 35 R HN 0.562 nan 8.270 nan 0.000 0.589 36 V N -3.738 116.193 119.914 0.028 0.000 3.663 36 V HA 0.470 4.590 4.120 -0.000 0.000 0.353 36 V C 0.272 176.416 176.094 0.082 0.000 1.551 36 V CA 0.182 62.526 62.300 0.074 0.000 1.331 36 V CB 0.077 31.942 31.823 0.071 0.000 1.059 36 V HN 1.082 nan 8.190 nan 0.000 0.502 37 G N 1.451 110.322 108.800 0.119 0.000 2.225 37 G HA2 0.268 4.228 3.960 -0.000 0.000 0.203 37 G HA3 0.268 4.228 3.960 -0.000 0.000 0.203 37 G C -0.913 174.181 174.900 0.323 0.000 1.335 37 G CA 0.063 45.299 45.100 0.227 0.000 1.183 37 G HN 1.524 nan 8.290 nan 0.000 0.488 38 F N -2.183 117.777 119.950 0.017 0.000 2.685 38 F HA 0.889 5.416 4.527 -0.000 0.000 0.315 38 F C -1.503 174.295 175.800 -0.002 0.000 1.126 38 F CA -1.577 56.379 58.000 -0.072 0.000 0.950 38 F CB 2.130 41.066 39.000 -0.106 0.000 1.360 38 F HN 0.927 nan 8.300 nan 0.000 0.469 39 F N 2.760 122.595 119.950 -0.192 0.000 2.573 39 F HA 0.563 5.090 4.527 -0.000 0.000 0.316 39 F C -1.922 173.759 175.800 -0.197 0.000 1.148 39 F CA -1.360 56.521 58.000 -0.198 0.000 0.940 39 F CB 1.692 40.625 39.000 -0.112 0.000 1.214 39 F HN 0.676 nan 8.300 nan 0.000 0.448 40 N N 7.305 125.634 118.700 -0.617 0.000 2.410 40 N HA 0.531 5.271 4.740 -0.000 0.000 0.287 40 N C -2.670 172.375 175.510 -0.775 0.000 1.044 40 N CA -2.264 50.484 53.050 -0.503 0.000 0.881 40 N CB 3.039 41.594 38.487 0.113 0.000 1.405 40 N HN 0.323 nan 8.380 nan 0.000 0.490 41 P HA 0.241 nan 4.420 nan 0.000 0.268 41 P C 0.438 177.688 177.300 -0.082 0.000 1.329 41 P CA 0.093 62.999 63.100 -0.324 0.000 0.899 41 P CB 0.641 32.242 31.700 -0.164 0.000 1.378 42 I N -1.221 119.305 120.570 -0.074 0.000 4.035 42 I HA 0.183 4.353 4.170 -0.000 0.000 0.321 42 I C 1.230 177.364 176.117 0.028 0.000 1.289 42 I CA -0.491 60.807 61.300 -0.004 0.000 1.236 42 I CB -1.107 36.896 38.000 0.005 0.000 1.076 42 I HN -0.164 nan 8.210 nan 0.000 0.418 43 A N 0.755 123.600 122.820 0.042 0.000 2.498 43 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 43 A C 0.935 178.553 177.584 0.056 0.000 1.068 43 A CA 0.547 52.621 52.037 0.063 0.000 0.766 43 A CB 0.243 19.293 19.000 0.084 0.000 1.003 43 A HN 0.267 nan 8.150 nan 0.000 0.497 44 S N 0.253 115.983 115.700 0.050 0.000 2.976 44 S HA 0.290 4.760 4.470 -0.000 0.000 0.252 44 S C -0.507 174.116 174.600 0.038 0.000 0.940 44 S CA 0.084 58.309 58.200 0.043 0.000 1.283 44 S CB 0.206 63.427 63.200 0.035 0.000 1.194 44 S HN 0.744 nan 8.310 nan 0.000 0.662 45 E N 0.058 120.283 120.200 0.042 0.000 4.220 45 E HA -0.075 4.274 4.350 -0.000 0.000 0.366 45 E C 0.113 176.735 176.600 0.037 0.000 0.689 45 E CA 0.340 56.763 56.400 0.038 0.000 1.473 45 E CB -1.601 28.117 29.700 0.030 0.000 1.768 45 E HN 0.431 nan 8.360 nan 0.000 0.352 46 K N 0.605 121.030 120.400 0.042 0.000 2.353 46 K HA 0.119 4.439 4.320 -0.000 0.000 0.195 46 K C 0.513 177.142 176.600 0.048 0.000 1.031 46 K CA 0.772 57.082 56.287 0.039 0.000 1.079 46 K CB 0.667 33.187 32.500 0.033 0.000 0.857 46 K HN 0.376 nan 8.250 nan 0.000 0.535 47 E N -0.029 120.209 120.200 0.064 0.000 2.423 47 E HA 0.218 4.568 4.350 -0.000 0.000 0.280 47 E C -1.534 175.126 176.600 0.101 0.000 1.030 47 E CA -1.068 55.384 56.400 0.088 0.000 0.812 47 E CB 1.078 30.842 29.700 0.106 0.000 1.313 47 E HN -0.141 nan 8.360 nan 0.000 0.456 48 E N 0.392 120.667 120.200 0.125 0.000 2.229 48 E HA 0.379 4.729 4.350 -0.000 0.000 0.283 48 E C 0.304 176.970 176.600 0.110 0.000 1.030 48 E CA -0.009 56.448 56.400 0.095 0.000 0.836 48 E CB 1.154 30.900 29.700 0.076 0.000 1.068 48 E HN 0.688 nan 8.360 nan 0.000 0.401 49 G N 3.396 112.205 108.800 0.015 0.000 3.042 49 G HA2 0.072 4.032 3.960 -0.000 0.000 0.212 49 G HA3 0.072 4.032 3.960 -0.000 0.000 0.212 49 G C -0.029 174.579 174.900 -0.486 0.000 1.166 49 G CA 0.533 45.631 45.100 -0.003 0.000 0.767 49 G HN 0.589 nan 8.290 nan 0.000 0.546 50 T N -2.837 111.308 114.554 -0.682 0.000 2.901 50 T HA 0.735 5.085 4.350 -0.000 0.000 0.293 50 T C -0.981 173.238 174.700 -0.801 0.000 1.084 50 T CA -1.029 60.601 62.100 -0.783 0.000 1.008 50 T CB 3.078 71.780 68.868 -0.277 0.000 1.170 50 T HN 0.100 nan 8.240 nan 0.000 0.509 51 R N 1.563 121.757 120.500 -0.510 0.000 2.564 51 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 51 R C -0.170 176.107 176.300 -0.038 0.000 1.031 51 R CA -0.792 55.260 56.100 -0.080 0.000 0.904 51 R CB 1.495 31.943 30.300 0.247 0.000 1.199 51 R HN 0.758 nan 8.270 nan 0.000 0.443 52 L N 2.090 123.308 121.223 -0.008 0.000 2.042 52 L HA 0.099 4.439 4.340 -0.000 0.000 0.204 52 L C 0.177 177.061 176.870 0.025 0.000 1.130 52 L CA 0.386 55.219 54.840 -0.011 0.000 0.779 52 L CB -0.066 41.989 42.059 -0.007 0.000 0.918 52 L HN 0.788 nan 8.230 nan 0.000 0.450 53 D N -0.873 119.554 120.400 0.045 0.000 3.090 53 D HA -0.201 4.438 4.640 -0.000 0.000 0.215 53 D C 1.204 177.544 176.300 0.068 0.000 1.140 53 D CA 0.787 54.829 54.000 0.070 0.000 0.937 53 D CB -1.243 39.619 40.800 0.104 0.000 1.108 53 D HN 0.215 nan 8.370 nan 0.000 0.420 54 L N 1.802 123.049 121.223 0.040 0.000 2.244 54 L HA -0.379 3.961 4.340 -0.000 0.000 0.239 54 L C 2.308 179.202 176.870 0.041 0.000 1.131 54 L CA 3.233 58.090 54.840 0.028 0.000 0.854 54 L CB -0.565 41.501 42.059 0.011 0.000 0.951 54 L HN 0.371 nan 8.230 nan 0.000 0.449 55 D N -1.441 118.981 120.400 0.036 0.000 2.127 55 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 55 D C 1.911 178.239 176.300 0.045 0.000 1.000 55 D CA 1.923 55.940 54.000 0.029 0.000 0.839 55 D CB -0.599 40.207 40.800 0.010 0.000 0.955 55 D HN 0.405 nan 8.370 nan 0.000 0.446 56 R N 0.890 121.436 120.500 0.077 0.000 2.103 56 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 56 R C 2.888 179.301 176.300 0.188 0.000 1.132 56 R CA 0.987 57.170 56.100 0.138 0.000 0.925 56 R CB -1.402 29.033 30.300 0.225 0.000 0.842 56 R HN 0.406 nan 8.270 nan 0.000 0.430 57 I N 1.269 121.982 120.570 0.238 0.000 2.194 57 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 57 I C 2.637 178.822 176.117 0.114 0.000 1.093 57 I CA 1.767 63.211 61.300 0.240 0.000 1.355 57 I CB -0.543 37.539 38.000 0.137 0.000 1.046 57 I HN 0.166 nan 8.210 nan 0.000 0.413 58 A N 0.299 123.156 122.820 0.062 0.000 1.933 58 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 58 A C 2.354 179.943 177.584 0.008 0.000 1.175 58 A CA 1.977 54.030 52.037 0.028 0.000 0.628 58 A CB -1.067 17.945 19.000 0.020 0.000 0.814 58 A HN 0.674 nan 8.150 nan 0.000 0.444 59 H N -2.131 116.874 119.070 -0.108 0.000 2.299 59 H HA -0.201 4.355 4.556 -0.000 0.000 0.302 59 H C 2.071 177.310 175.328 -0.149 0.000 1.078 59 H CA 1.776 57.706 56.048 -0.197 0.000 1.323 59 H CB -0.810 28.740 29.762 -0.353 0.000 1.381 59 H HN 0.646 nan 8.280 nan 0.000 0.498 60 W N 1.710 122.621 121.300 -0.648 0.000 2.321 60 W HA -0.202 4.458 4.660 -0.000 0.000 0.306 60 W C 3.124 179.493 176.519 -0.248 0.000 1.217 60 W CA 2.068 59.097 57.345 -0.526 0.000 1.257 60 W CB -0.557 28.733 29.460 -0.283 0.000 1.145 60 W HN 0.194 nan 8.180 nan 0.000 0.509 61 V N -0.806 119.147 119.914 0.064 0.000 2.380 61 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 61 V C 1.942 178.042 176.094 0.010 0.000 1.063 61 V CA 2.297 64.618 62.300 0.033 0.000 1.055 61 V CB -1.740 30.097 31.823 0.023 0.000 0.657 61 V HN 0.224 nan 8.190 nan 0.000 0.455 62 G N -0.904 107.885 108.800 -0.018 0.000 2.421 62 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 62 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 62 G C 1.444 176.344 174.900 -0.001 0.000 1.143 62 G CA 0.527 45.621 45.100 -0.011 0.000 0.784 62 G HN 0.522 nan 8.290 nan 0.000 0.541 63 Q N 0.112 119.903 119.800 -0.015 0.000 2.541 63 Q HA 0.130 4.470 4.340 -0.000 0.000 0.215 63 Q C 1.721 177.765 176.000 0.073 0.000 0.977 63 Q CA 0.697 56.523 55.803 0.039 0.000 0.934 63 Q CB -0.140 28.646 28.738 0.081 0.000 0.988 63 Q HN 0.616 nan 8.270 nan 0.000 0.521 64 G N -0.714 108.116 108.800 0.050 0.000 2.154 64 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.186 64 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.186 64 G C 0.315 175.233 174.900 0.029 0.000 1.000 64 G CA -0.096 45.026 45.100 0.037 0.000 0.664 64 G HN 0.587 nan 8.290 nan 0.000 0.513 65 A N 0.038 122.881 122.820 0.038 0.000 2.536 65 A HA 0.662 4.982 4.320 -0.000 0.000 0.234 65 A C 0.969 178.552 177.584 -0.003 0.000 1.076 65 A CA 1.606 53.650 52.037 0.012 0.000 0.769 65 A CB 0.205 19.221 19.000 0.027 0.000 1.020 65 A HN 1.974 nan 8.150 nan 0.000 0.508 66 T N -1.252 113.289 114.554 -0.021 0.000 2.903 66 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 66 T C -0.446 174.235 174.700 -0.033 0.000 1.093 66 T CA -0.455 61.632 62.100 -0.022 0.000 1.002 66 T CB 1.038 69.894 68.868 -0.021 0.000 1.127 66 T HN 1.017 nan 8.240 nan 0.000 0.488 67 I N 0.014 120.564 120.570 -0.034 0.000 2.569 67 I HA 0.746 4.916 4.170 -0.000 0.000 0.296 67 I C 0.101 176.190 176.117 -0.048 0.000 1.028 67 I CA -1.136 60.138 61.300 -0.044 0.000 1.082 67 I CB 2.285 40.259 38.000 -0.043 0.000 1.264 67 I HN 0.845 nan 8.210 nan 0.000 0.429 68 S N 1.561 117.226 115.700 -0.059 0.000 2.713 68 S HA 0.340 4.810 4.470 -0.000 0.000 0.283 68 S C 0.275 174.831 174.600 -0.074 0.000 1.161 68 S CA -0.413 57.750 58.200 -0.061 0.000 0.999 68 S CB 1.823 64.985 63.200 -0.063 0.000 1.039 68 S HN 0.699 nan 8.310 nan 0.000 0.548 69 D N 0.739 121.096 120.400 -0.072 0.000 2.116 69 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 69 D C 2.162 178.399 176.300 -0.106 0.000 0.998 69 D CA 1.334 55.288 54.000 -0.078 0.000 0.836 69 D CB -0.018 40.740 40.800 -0.070 0.000 0.951 69 D HN 0.325 nan 8.370 nan 0.000 0.449 70 R N 0.493 120.915 120.500 -0.129 0.000 2.075 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 70 R C 2.588 178.768 176.300 -0.201 0.000 1.140 70 R CA 1.385 57.377 56.100 -0.180 0.000 0.928 70 R CB -1.204 28.969 30.300 -0.211 0.000 0.834 70 R HN 0.343 nan 8.270 nan 0.000 0.429 71 V N -0.540 119.273 119.914 -0.169 0.000 2.252 71 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 71 V C 2.343 178.354 176.094 -0.139 0.000 1.056 71 V CA 2.378 64.584 62.300 -0.157 0.000 1.022 71 V CB -1.340 30.411 31.823 -0.120 0.000 0.641 71 V HN 0.321 nan 8.190 nan 0.000 0.445 72 A N 0.924 123.678 122.820 -0.109 0.000 1.903 72 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 72 A C 2.431 179.953 177.584 -0.104 0.000 1.191 72 A CA 3.069 55.052 52.037 -0.091 0.000 0.638 72 A CB -1.299 17.658 19.000 -0.071 0.000 0.823 72 A HN 1.322 nan 8.150 nan 0.000 0.451 73 A N -1.606 121.139 122.820 -0.125 0.000 2.238 73 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 73 A C 1.853 179.332 177.584 -0.174 0.000 1.177 73 A CA 1.175 53.134 52.037 -0.130 0.000 0.804 73 A CB -0.310 18.614 19.000 -0.126 0.000 0.823 73 A HN 0.735 nan 8.150 nan 0.000 0.482 74 L N -1.134 119.959 121.223 -0.217 0.000 2.408 74 L HA 0.270 4.610 4.340 -0.000 0.000 0.215 74 L C 1.810 178.551 176.870 -0.215 0.000 1.081 74 L CA 1.167 55.828 54.840 -0.299 0.000 0.840 74 L CB -0.346 41.463 42.059 -0.416 0.000 1.002 74 L HN 0.318 nan 8.230 nan 0.000 0.468 75 I N 0.052 120.532 120.570 -0.151 0.000 2.361 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 75 I C 2.489 178.551 176.117 -0.092 0.000 1.133 75 I CA 1.438 62.676 61.300 -0.103 0.000 1.413 75 I CB -0.466 37.489 38.000 -0.073 0.000 1.073 75 I HN 0.323 nan 8.210 nan 0.000 0.424 76 K N 1.522 121.863 120.400 -0.099 0.000 2.103 76 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 76 K C 1.760 178.308 176.600 -0.086 0.000 1.052 76 K CA 1.339 57.577 56.287 -0.082 0.000 0.945 76 K CB 0.015 32.468 32.500 -0.077 0.000 0.722 76 K HN 0.341 nan 8.250 nan 0.000 0.443 77 E N 0.303 120.434 120.200 -0.115 0.000 2.401 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 77 E C 1.479 178.032 176.600 -0.079 0.000 1.023 77 E CA 1.189 57.526 56.400 -0.104 0.000 0.859 77 E CB 0.206 29.822 29.700 -0.139 0.000 0.780 77 E HN 0.330 nan 8.360 nan 0.000 0.523 78 V N -3.564 116.303 119.914 -0.078 0.000 3.502 78 V HA 0.217 4.337 4.120 -0.000 0.000 0.288 78 V C 0.256 176.321 176.094 -0.048 0.000 1.461 78 V CA -0.092 62.172 62.300 -0.060 0.000 1.029 78 V CB -0.457 31.327 31.823 -0.066 0.000 0.843 78 V HN 0.079 nan 8.190 nan 0.000 0.438 79 N N 1.098 119.768 118.700 -0.050 0.000 1.149 79 N HA -0.317 4.423 4.740 -0.000 0.000 0.118 79 N C 0.317 175.805 175.510 -0.035 0.000 0.756 79 N CA 2.175 55.201 53.050 -0.041 0.000 0.861 79 N CB -0.846 37.621 38.487 -0.032 0.000 1.099 79 N HN 0.606 nan 8.380 nan 0.000 0.597 80 K N 0.000 120.384 120.400 -0.026 0.000 2.780 80 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 80 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 80 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543