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 2orm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLRQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.396 177.300 0.160 0.000 1.155 1 P CA 0.000 63.157 63.100 0.095 0.000 0.800 1 P CB 0.000 nan 31.700 nan 0.000 0.726 2 F N 1.000 120.952 119.950 0.004 0.000 2.529 2 F HA 0.800 5.321 4.527 -0.011 0.000 0.320 2 F C -1.217 174.587 175.800 0.006 0.000 1.118 2 F CA -1.355 56.648 58.000 0.005 0.000 0.915 2 F CB 1.392 40.395 39.000 0.005 0.000 1.161 2 F HN 0.325 nan 8.300 nan 0.000 0.445 3 I N 5.601 125.681 120.570 -0.817 0.000 2.499 3 I HA 0.316 4.480 4.170 -0.009 0.000 0.288 3 I C -0.899 174.695 176.117 -0.873 0.000 1.048 3 I CA -0.436 60.459 61.300 -0.675 0.000 1.062 3 I CB 1.986 39.812 38.000 -0.290 0.000 1.238 3 I HN 0.656 nan 8.210 nan 0.000 0.426 4 N N 6.989 125.285 118.700 -0.673 0.000 2.372 4 N HA 0.642 5.377 4.740 -0.009 0.000 0.285 4 N C -1.452 173.966 175.510 -0.153 0.000 1.008 4 N CA -0.475 52.353 53.050 -0.370 0.000 0.880 4 N CB 1.356 39.739 38.487 -0.174 0.000 1.239 4 N HN 0.482 nan 8.380 nan 0.000 0.484 5 I N 2.935 123.450 120.570 -0.092 0.000 2.389 5 I HA 0.287 4.452 4.170 -0.009 0.000 0.288 5 I C -0.445 175.675 176.117 0.006 0.000 0.999 5 I CA -0.644 60.633 61.300 -0.038 0.000 1.129 5 I CB 1.715 39.690 38.000 -0.042 0.000 1.288 5 I HN 0.295 nan 8.210 nan 0.000 0.444 6 K N 8.051 128.475 120.400 0.040 0.000 2.307 6 K HA 0.698 5.013 4.320 -0.009 0.000 0.263 6 K C -1.032 175.636 176.600 0.113 0.000 0.973 6 K CA -0.564 55.773 56.287 0.084 0.000 0.846 6 K CB 1.874 34.439 32.500 0.109 0.000 1.100 6 K HN 0.515 nan 8.250 nan 0.000 0.438 7 L N -0.832 120.438 121.223 0.078 0.000 2.415 7 L HA 0.663 4.998 4.340 -0.009 0.000 0.256 7 L C -0.904 175.957 176.870 -0.016 0.000 1.010 7 L CA -1.285 53.565 54.840 0.017 0.000 0.826 7 L CB 1.580 43.629 42.059 -0.016 0.000 1.405 7 L HN 0.149 nan 8.230 nan 0.000 0.410 8 V N 1.362 121.198 119.914 -0.131 0.000 2.383 8 V HA 0.384 4.499 4.120 -0.009 0.000 0.275 8 V C -1.935 174.111 176.094 -0.079 0.000 1.036 8 V CA -1.273 60.954 62.300 -0.121 0.000 0.889 8 V CB 0.804 32.469 31.823 -0.263 0.000 0.985 8 V HN 0.698 nan 8.190 nan 0.000 0.459 9 P HA 0.463 nan 4.420 nan 0.000 0.268 9 P C -0.224 177.055 177.300 -0.036 0.000 1.208 9 P CA 0.479 63.563 63.100 -0.027 0.000 0.777 9 P CB 0.452 32.148 31.700 -0.007 0.000 0.875 10 E N -0.455 119.725 120.200 -0.034 0.000 2.375 10 E HA 0.525 4.869 4.350 -0.009 0.000 0.280 10 E C 0.140 176.722 176.600 -0.029 0.000 0.972 10 E CA -0.333 56.045 56.400 -0.037 0.000 0.782 10 E CB -0.156 29.512 29.700 -0.052 0.000 1.229 10 E HN 0.633 nan 8.360 nan 0.000 0.439 11 N N -0.603 118.081 118.700 -0.028 0.000 2.689 11 N HA 0.176 4.911 4.740 -0.009 0.000 0.263 11 N C 2.059 177.558 175.510 -0.017 0.000 0.987 11 N CA 2.066 55.102 53.050 -0.023 0.000 0.782 11 N CB -1.865 36.606 38.487 -0.025 0.000 0.903 11 N HN 2.485 nan 8.380 nan 0.000 0.547 12 G N -2.821 105.971 108.800 -0.013 0.000 2.284 12 G HA2 0.059 4.013 3.960 -0.009 0.000 0.261 12 G HA3 0.059 4.013 3.960 -0.009 0.000 0.261 12 G C 1.319 176.213 174.900 -0.010 0.000 0.997 12 G CA 1.418 46.513 45.100 -0.010 0.000 0.621 12 G HN 2.275 nan 8.290 nan 0.000 0.534 13 G N 0.447 109.239 108.800 -0.014 0.000 2.522 13 G HA2 0.724 4.678 3.960 -0.009 0.000 0.304 13 G HA3 0.724 4.678 3.960 -0.009 0.000 0.304 13 G C -2.303 172.589 174.900 -0.013 0.000 1.210 13 G CA -0.513 44.579 45.100 -0.013 0.000 0.960 13 G HN 0.343 nan 8.290 nan 0.000 0.497 14 P HA 0.260 nan 4.420 nan 0.000 0.286 14 P C 0.188 177.484 177.300 -0.007 0.000 1.261 14 P CA -0.206 62.888 63.100 -0.011 0.000 0.821 14 P CB 1.536 33.229 31.700 -0.012 0.000 1.013 15 T N -0.703 113.847 114.554 -0.007 0.000 2.788 15 T HA 0.171 4.515 4.350 -0.009 0.000 0.280 15 T C 1.217 175.915 174.700 -0.003 0.000 0.984 15 T CA -0.274 61.823 62.100 -0.004 0.000 0.972 15 T CB -0.088 68.777 68.868 -0.005 0.000 1.039 15 T HN 0.241 nan 8.240 nan 0.000 0.530 16 N N 0.509 119.208 118.700 -0.002 0.000 2.244 16 N HA 0.022 4.756 4.740 -0.009 0.000 0.183 16 N C 2.409 177.917 175.510 -0.002 0.000 1.016 16 N CA 1.390 54.439 53.050 -0.001 0.000 0.866 16 N CB -0.385 38.102 38.487 0.001 0.000 0.980 16 N HN 0.878 nan 8.380 nan 0.000 0.430 17 E N 1.305 121.503 120.200 -0.003 0.000 2.106 17 E HA -0.185 4.159 4.350 -0.009 0.000 0.192 17 E C 1.798 178.395 176.600 -0.005 0.000 0.984 17 E CA 1.186 57.584 56.400 -0.003 0.000 0.806 17 E CB -0.816 28.882 29.700 -0.004 0.000 0.750 17 E HN 0.511 nan 8.360 nan 0.000 0.458 18 Q N -0.398 119.399 119.800 -0.006 0.000 2.079 18 Q HA -0.125 4.209 4.340 -0.009 0.000 0.200 18 Q C 2.470 178.465 176.000 -0.009 0.000 0.974 18 Q CA 1.617 57.415 55.803 -0.008 0.000 0.840 18 Q CB -0.117 28.615 28.738 -0.009 0.000 0.898 18 Q HN 0.481 nan 8.270 nan 0.000 0.430 19 K N 0.390 120.786 120.400 -0.007 0.000 2.147 19 K HA -0.222 4.093 4.320 -0.009 0.000 0.205 19 K C 2.104 178.700 176.600 -0.007 0.000 1.049 19 K CA 1.270 57.553 56.287 -0.007 0.000 0.936 19 K CB -0.031 32.467 32.500 -0.004 0.000 0.722 19 K HN 0.038 nan 8.250 nan 0.000 0.446 20 Q N 1.513 121.309 119.800 -0.005 0.000 2.119 20 Q HA -0.151 4.183 4.340 -0.009 0.000 0.201 20 Q C 1.727 177.723 176.000 -0.007 0.000 0.972 20 Q CA 1.615 57.415 55.803 -0.005 0.000 0.847 20 Q CB 0.046 28.782 28.738 -0.003 0.000 0.903 20 Q HN 0.316 nan 8.270 nan 0.000 0.433 21 Q N -0.755 119.040 119.800 -0.008 0.000 2.167 21 Q HA -0.098 4.236 4.340 -0.009 0.000 0.202 21 Q C 1.749 177.742 176.000 -0.012 0.000 0.970 21 Q CA 1.032 56.830 55.803 -0.009 0.000 0.855 21 Q CB 0.036 28.769 28.738 -0.009 0.000 0.911 21 Q HN 0.286 nan 8.270 nan 0.000 0.438 22 L N 0.216 121.431 121.223 -0.014 0.000 2.072 22 L HA -0.139 4.195 4.340 -0.009 0.000 0.205 22 L C 2.031 178.888 176.870 -0.021 0.000 1.079 22 L CA 1.497 56.326 54.840 -0.019 0.000 0.752 22 L CB -0.432 41.615 42.059 -0.021 0.000 0.906 22 L HN 0.221 nan 8.230 nan 0.000 0.436 23 I N -0.751 119.808 120.570 -0.018 0.000 2.099 23 I HA -0.336 3.828 4.170 -0.009 0.000 0.239 23 I C 2.546 178.654 176.117 -0.015 0.000 1.066 23 I CA 1.656 62.945 61.300 -0.018 0.000 1.324 23 I CB -0.308 37.686 38.000 -0.011 0.000 1.037 23 I HN 0.365 nan 8.210 nan 0.000 0.401 24 E N 0.887 121.081 120.200 -0.010 0.000 2.110 24 E HA -0.189 4.156 4.350 -0.009 0.000 0.193 24 E C 2.219 178.813 176.600 -0.010 0.000 0.988 24 E CA 1.317 57.713 56.400 -0.008 0.000 0.804 24 E CB -0.202 29.495 29.700 -0.006 0.000 0.745 24 E HN 0.525 nan 8.360 nan 0.000 0.458 25 G N 0.845 109.638 108.800 -0.012 0.000 2.433 25 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.216 25 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.216 25 G C 1.665 176.555 174.900 -0.016 0.000 1.186 25 G CA 1.520 46.612 45.100 -0.013 0.000 0.779 25 G HN 0.353 nan 8.290 nan 0.000 0.543 26 V N -1.319 118.582 119.914 -0.022 0.000 2.626 26 V HA -0.073 4.042 4.120 -0.009 0.000 0.252 26 V C 2.592 178.673 176.094 -0.022 0.000 1.067 26 V CA 2.410 64.694 62.300 -0.027 0.000 1.081 26 V CB -0.534 31.263 31.823 -0.043 0.000 0.686 26 V HN 0.224 nan 8.190 nan 0.000 0.468 27 S N 0.747 116.436 115.700 -0.018 0.000 2.345 27 S HA -0.178 4.286 4.470 -0.009 0.000 0.220 27 S C 1.764 176.360 174.600 -0.007 0.000 1.031 27 S CA 1.733 59.926 58.200 -0.011 0.000 0.996 27 S CB -0.561 62.635 63.200 -0.007 0.000 0.882 27 S HN 0.699 nan 8.310 nan 0.000 0.445 28 D N 1.155 121.551 120.400 -0.006 0.000 2.144 28 D HA -0.067 4.567 4.640 -0.009 0.000 0.199 28 D C 1.908 178.205 176.300 -0.005 0.000 0.984 28 D CA 0.558 54.556 54.000 -0.004 0.000 0.834 28 D CB -0.354 40.444 40.800 -0.004 0.000 0.955 28 D HN 0.175 nan 8.370 nan 0.000 0.465 29 L N 0.812 122.030 121.223 -0.007 0.000 2.042 29 L HA -0.173 4.161 4.340 -0.009 0.000 0.210 29 L C 2.150 179.017 176.870 -0.005 0.000 1.076 29 L CA 1.479 56.315 54.840 -0.007 0.000 0.749 29 L CB -0.462 41.590 42.059 -0.011 0.000 0.893 29 L HN -0.056 nan 8.230 nan 0.000 0.432 30 M N -1.576 118.021 119.600 -0.005 0.000 2.159 30 M HA -0.140 4.334 4.480 -0.009 0.000 0.263 30 M C 2.242 178.543 176.300 0.001 0.000 1.063 30 M CA 1.383 56.682 55.300 -0.002 0.000 1.110 30 M CB -1.213 31.387 32.600 -0.001 0.000 1.374 30 M HN 0.173 nan 8.290 nan 0.000 0.411 31 V N 0.167 120.081 119.914 0.001 0.000 2.307 31 V HA -0.223 3.892 4.120 -0.009 0.000 0.245 31 V C 2.626 178.721 176.094 0.001 0.000 1.045 31 V CA 1.470 63.771 62.300 0.002 0.000 1.024 31 V CB -0.804 31.020 31.823 0.002 0.000 0.651 31 V HN 0.399 nan 8.190 nan 0.000 0.449 32 K N 0.320 120.720 120.400 0.000 0.000 2.009 32 K HA -0.145 4.170 4.320 -0.009 0.000 0.210 32 K C 2.094 178.694 176.600 0.000 0.000 1.049 32 K CA 1.690 57.977 56.287 -0.000 0.000 0.929 32 K CB -0.433 32.066 32.500 -0.001 0.000 0.714 32 K HN 0.370 nan 8.250 nan 0.000 0.440 33 V N 0.975 120.889 119.914 -0.000 0.000 2.379 33 V HA -0.154 3.960 4.120 -0.009 0.000 0.245 33 V C 2.048 178.143 176.094 0.002 0.000 1.044 33 V CA 1.383 63.683 62.300 0.001 0.000 1.036 33 V CB -0.116 31.707 31.823 -0.000 0.000 0.664 33 V HN 0.239 nan 8.190 nan 0.000 0.453 34 L N -0.688 120.536 121.223 0.003 0.000 2.858 34 L HA 0.351 4.686 4.340 -0.009 0.000 0.251 34 L C 0.896 177.769 176.870 0.005 0.000 1.149 34 L CA 0.109 54.952 54.840 0.005 0.000 0.955 34 L CB -0.336 41.727 42.059 0.006 0.000 1.289 34 L HN 0.453 nan 8.230 nan 0.000 0.542 35 N N 1.728 120.430 118.700 0.004 0.000 2.725 35 N HA -0.160 4.575 4.740 -0.009 0.000 0.251 35 N C -0.297 175.217 175.510 0.006 0.000 1.031 35 N CA 0.097 53.149 53.050 0.004 0.000 0.720 35 N CB -0.012 38.477 38.487 0.004 0.000 0.930 35 N HN 0.182 nan 8.380 nan 0.000 0.543 36 K N 1.078 121.482 120.400 0.007 0.000 2.118 36 K HA 0.112 4.426 4.320 -0.009 0.000 0.264 36 K C 0.175 176.780 176.600 0.009 0.000 1.000 36 K CA -0.510 55.783 56.287 0.009 0.000 0.929 36 K CB 0.679 33.186 32.500 0.011 0.000 1.021 36 K HN 0.299 nan 8.250 nan 0.000 0.463 37 N N 1.767 120.473 118.700 0.010 0.000 2.431 37 N HA -0.048 4.686 4.740 -0.009 0.000 0.265 37 N C 0.766 176.282 175.510 0.011 0.000 1.184 37 N CA 0.408 53.464 53.050 0.010 0.000 0.943 37 N CB 0.706 39.199 38.487 0.010 0.000 1.080 37 N HN 0.457 nan 8.380 nan 0.000 0.477 38 K N 3.333 123.739 120.400 0.009 0.000 2.211 38 K HA -0.161 4.154 4.320 -0.009 0.000 0.204 38 K C 1.423 178.030 176.600 0.012 0.000 1.047 38 K CA 1.233 57.525 56.287 0.009 0.000 0.935 38 K CB -0.114 32.390 32.500 0.007 0.000 0.728 38 K HN 0.695 nan 8.250 nan 0.000 0.452 39 A N 0.807 123.634 122.820 0.012 0.000 1.978 39 A HA -0.148 4.167 4.320 -0.009 0.000 0.220 39 A C 1.908 179.503 177.584 0.018 0.000 1.170 39 A CA 2.105 54.150 52.037 0.014 0.000 0.636 39 A CB -0.446 18.560 19.000 0.011 0.000 0.810 39 A HN 0.491 nan 8.150 nan 0.000 0.448 40 S N -1.014 114.699 115.700 0.021 0.000 2.577 40 S HA 0.362 4.827 4.470 -0.009 0.000 0.219 40 S C 0.332 174.955 174.600 0.039 0.000 0.962 40 S CA -0.481 57.735 58.200 0.028 0.000 0.921 40 S CB -0.513 62.703 63.200 0.025 0.000 0.789 40 S HN 0.374 nan 8.310 nan 0.000 0.497 41 I N 2.302 122.893 120.570 0.035 0.000 2.416 41 I HA 0.285 4.449 4.170 -0.009 0.000 0.288 41 I C -0.597 175.551 176.117 0.051 0.000 1.051 41 I CA -0.590 60.734 61.300 0.040 0.000 1.375 41 I CB 1.278 39.291 38.000 0.021 0.000 1.407 41 I HN 0.003 nan 8.210 nan 0.000 0.516 42 V N 7.474 127.440 119.914 0.086 0.000 2.448 42 V HA 0.456 4.571 4.120 -0.009 0.000 0.295 42 V C -0.114 176.016 176.094 0.061 0.000 1.025 42 V CA -0.608 61.763 62.300 0.117 0.000 0.859 42 V CB 2.103 34.059 31.823 0.221 0.000 0.988 42 V HN 0.416 nan 8.190 nan 0.000 0.431 43 V N 5.704 125.625 119.914 0.011 0.000 2.656 43 V HA 0.599 4.713 4.120 -0.009 0.000 0.307 43 V C -0.769 175.302 176.094 -0.039 0.000 1.051 43 V CA -0.573 61.674 62.300 -0.089 0.000 0.893 43 V CB 2.182 33.960 31.823 -0.074 0.000 0.999 43 V HN 0.600 nan 8.190 nan 0.000 0.426 44 I N 5.156 125.671 120.570 -0.093 0.000 2.466 44 I HA 0.540 4.705 4.170 -0.009 0.000 0.289 44 I C -0.473 175.629 176.117 -0.025 0.000 1.026 44 I CA -0.655 60.645 61.300 0.001 0.000 1.078 44 I CB 1.888 39.956 38.000 0.114 0.000 1.249 44 I HN 0.465 nan 8.210 nan 0.000 0.429 45 I N 5.168 125.738 120.570 0.001 0.000 2.378 45 I HA 0.346 4.510 4.170 -0.009 0.000 0.291 45 I C -0.542 175.587 176.117 0.020 0.000 0.992 45 I CA -0.436 60.864 61.300 0.001 0.000 1.154 45 I CB 1.714 39.711 38.000 -0.004 0.000 1.315 45 I HN 0.368 nan 8.210 nan 0.000 0.448 46 D N 6.543 126.960 120.400 0.028 0.000 2.391 46 D HA 0.319 4.954 4.640 -0.009 0.000 0.245 46 D C -0.623 175.705 176.300 0.045 0.000 1.069 46 D CA -0.434 53.590 54.000 0.041 0.000 0.831 46 D CB 2.038 42.869 40.800 0.052 0.000 1.204 46 D HN 0.480 nan 8.370 nan 0.000 0.503 47 E N 0.846 121.070 120.200 0.041 0.000 2.156 47 E HA 0.437 4.781 4.350 -0.009 0.000 0.279 47 E C -0.613 176.022 176.600 0.059 0.000 0.965 47 E CA -0.771 55.654 56.400 0.041 0.000 0.789 47 E CB 2.175 31.890 29.700 0.026 0.000 1.098 47 E HN 0.095 nan 8.360 nan 0.000 0.397 48 V N 2.975 122.937 119.914 0.081 0.000 2.555 48 V HA 0.122 4.237 4.120 -0.009 0.000 0.302 48 V C 0.162 176.314 176.094 0.097 0.000 1.038 48 V CA -0.939 61.429 62.300 0.113 0.000 0.887 48 V CB 1.790 33.745 31.823 0.220 0.000 0.991 48 V HN 0.738 nan 8.190 nan 0.000 0.434 49 D N 2.554 123.006 120.400 0.087 0.000 2.414 49 D HA -0.005 4.630 4.640 -0.009 0.000 0.242 49 D C 1.416 177.781 176.300 0.107 0.000 1.129 49 D CA 0.600 54.647 54.000 0.078 0.000 0.885 49 D CB 1.643 42.480 40.800 0.061 0.000 1.198 49 D HN 0.712 nan 8.370 nan 0.000 0.437 50 S N 3.153 118.915 115.700 0.104 0.000 2.402 50 S HA -0.254 4.210 4.470 -0.009 0.000 0.233 50 S C 1.266 175.971 174.600 0.175 0.000 1.030 50 S CA 1.362 59.643 58.200 0.136 0.000 1.003 50 S CB -0.363 62.932 63.200 0.157 0.000 0.813 50 S HN 0.606 nan 8.310 nan 0.000 0.477 51 N N 1.807 120.581 118.700 0.125 0.000 2.515 51 N HA 0.154 4.889 4.740 -0.009 0.000 0.185 51 N C 0.539 176.092 175.510 0.072 0.000 1.109 51 N CA 0.635 53.726 53.050 0.068 0.000 0.903 51 N CB -0.092 38.375 38.487 -0.033 0.000 0.969 51 N HN 0.474 nan 8.380 nan 0.000 0.450 52 N N -0.953 117.808 118.700 0.102 0.000 2.184 52 N HA 0.070 4.804 4.740 -0.009 0.000 0.206 52 N C -1.201 174.384 175.510 0.125 0.000 1.151 52 N CA -0.073 53.029 53.050 0.088 0.000 0.878 52 N CB 0.424 38.955 38.487 0.073 0.000 1.014 52 N HN 0.233 nan 8.380 nan 0.000 0.512 53 Y N 0.290 120.610 120.300 0.034 0.000 2.328 53 Y HA 0.623 5.170 4.550 -0.005 0.000 0.336 53 Y C 0.176 176.097 175.900 0.035 0.000 0.960 53 Y CA -1.049 57.069 58.100 0.031 0.000 1.134 53 Y CB 1.202 39.681 38.460 0.031 0.000 1.166 53 Y HN -0.063 nan 8.280 nan 0.000 0.464 54 G N 5.304 114.148 108.800 0.072 0.000 2.415 54 G HA2 0.565 4.519 3.960 -0.009 0.000 0.327 54 G HA3 0.565 4.519 3.960 -0.009 0.000 0.327 54 G C -2.347 172.619 174.900 0.111 0.000 1.182 54 G CA -0.633 44.526 45.100 0.097 0.000 0.924 54 G HN 0.544 nan 8.290 nan 0.000 0.470 55 L N 1.926 123.235 121.223 0.144 0.000 2.482 55 L HA 0.636 4.971 4.340 -0.009 0.000 0.269 55 L C 0.728 177.647 176.870 0.083 0.000 0.967 55 L CA 0.760 55.677 54.840 0.128 0.000 0.851 55 L CB 1.579 43.745 42.059 0.178 0.000 1.242 55 L HN 1.395 nan 8.230 nan 0.000 0.404 56 G N 3.009 111.842 108.800 0.055 0.000 2.153 56 G HA2 0.019 3.973 3.960 -0.009 0.000 0.252 56 G HA3 0.019 3.973 3.960 -0.009 0.000 0.252 56 G C 1.043 175.965 174.900 0.037 0.000 0.994 56 G CA 0.632 45.758 45.100 0.043 0.000 0.698 56 G HN 2.147 nan 8.290 nan 0.000 0.521 57 G N -1.626 107.194 108.800 0.034 0.000 2.175 57 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.244 57 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.244 57 G C -0.107 174.809 174.900 0.027 0.000 0.982 57 G CA 0.882 45.996 45.100 0.023 0.000 0.641 57 G HN 1.158 nan 8.290 nan 0.000 0.527 58 E N 0.244 120.477 120.200 0.055 0.000 2.317 58 E HA 0.552 4.896 4.350 -0.009 0.000 0.270 58 E C 0.136 176.802 176.600 0.110 0.000 0.885 58 E CA -0.281 56.163 56.400 0.072 0.000 0.760 58 E CB 1.818 31.591 29.700 0.122 0.000 1.227 58 E HN 0.457 nan 8.360 nan 0.000 0.434 59 S N 0.200 115.974 115.700 0.123 0.000 2.576 59 S HA 0.067 4.532 4.470 -0.009 0.000 0.276 59 S C 1.185 175.900 174.600 0.191 0.000 1.339 59 S CA -0.725 57.570 58.200 0.158 0.000 1.039 59 S CB 1.177 64.468 63.200 0.152 0.000 0.902 59 S HN 0.346 nan 8.310 nan 0.000 0.516 60 V N 2.441 122.467 119.914 0.187 0.000 2.469 60 V HA -0.186 3.928 4.120 -0.009 0.000 0.251 60 V C 2.555 178.713 176.094 0.106 0.000 1.064 60 V CA 2.211 64.581 62.300 0.118 0.000 1.066 60 V CB -1.427 30.427 31.823 0.052 0.000 0.667 60 V HN 1.058 nan 8.190 nan 0.000 0.461 61 H N -0.154 118.960 119.070 0.074 0.000 2.321 61 H HA -0.239 4.312 4.556 -0.009 0.000 0.300 61 H C 2.414 177.786 175.328 0.075 0.000 1.087 61 H CA 2.514 58.599 56.048 0.061 0.000 1.319 61 H CB -0.083 29.719 29.762 0.067 0.000 1.379 61 H HN 0.610 nan 8.280 nan 0.000 0.501 62 H N 0.376 119.551 119.070 0.176 0.000 2.389 62 H HA -0.009 4.545 4.556 -0.003 0.000 0.299 62 H C 2.629 177.970 175.328 0.021 0.000 1.081 62 H CA 1.416 57.529 56.048 0.108 0.000 1.345 62 H CB -0.257 29.569 29.762 0.106 0.000 1.393 62 H HN 0.249 nan 8.280 nan 0.000 0.520 63 L N -0.189 121.060 121.223 0.044 0.000 2.131 63 L HA -0.125 4.209 4.340 -0.009 0.000 0.210 63 L C 2.155 178.966 176.870 -0.098 0.000 1.092 63 L CA 1.240 56.064 54.840 -0.027 0.000 0.759 63 L CB -0.244 41.833 42.059 0.029 0.000 0.903 63 L HN 0.260 nan 8.230 nan 0.000 0.435 64 R N -0.434 119.994 120.500 -0.119 0.000 2.313 64 R HA 0.068 4.402 4.340 -0.009 0.000 0.199 64 R C 0.111 176.295 176.300 -0.194 0.000 0.958 64 R CA -0.102 55.907 56.100 -0.151 0.000 1.047 64 R CB 0.060 30.256 30.300 -0.173 0.000 0.955 64 R HN 0.388 nan 8.270 nan 0.000 0.481 65 Q N 0.000 119.658 119.800 -0.236 0.000 0.000 65 Q HA 0.000 4.334 4.340 -0.009 0.000 0.000 65 Q CA 0.000 55.652 55.803 -0.252 0.000 0.000 65 Q CB 0.000 28.623 28.738 -0.191 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000