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 3m21_1_E 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 0.000 177.401 177.300 0.168 0.000 1.155 1 P CA 0.000 63.157 63.100 0.095 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 F N 1.449 121.401 119.950 0.003 0.000 2.518 2 F HA 0.669 5.196 4.527 -0.000 0.000 0.323 2 F C -1.504 174.298 175.800 0.005 0.000 1.129 2 F CA -0.862 57.140 58.000 0.004 0.000 0.920 2 F CB 1.166 40.168 39.000 0.003 0.000 1.160 2 F HN 0.130 nan 8.300 nan 0.000 0.440 3 I N 5.532 125.698 120.570 -0.673 0.000 2.466 3 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 3 I C -0.727 174.900 176.117 -0.817 0.000 1.026 3 I CA -0.519 60.438 61.300 -0.573 0.000 1.078 3 I CB 1.946 39.792 38.000 -0.256 0.000 1.249 3 I HN 0.624 nan 8.210 nan 0.000 0.429 4 N N 6.709 125.033 118.700 -0.626 0.000 2.417 4 N HA 0.626 5.365 4.740 -0.000 0.000 0.274 4 N C -1.362 174.045 175.510 -0.172 0.000 0.987 4 N CA -0.475 52.336 53.050 -0.399 0.000 0.912 4 N CB 1.194 39.547 38.487 -0.223 0.000 1.177 4 N HN 0.482 nan 8.380 nan 0.000 0.490 5 I N 3.158 123.662 120.570 -0.110 0.000 2.389 5 I HA 0.282 4.451 4.170 -0.000 0.000 0.288 5 I C -0.456 175.662 176.117 0.001 0.000 0.999 5 I CA -0.607 60.666 61.300 -0.046 0.000 1.129 5 I CB 1.577 39.550 38.000 -0.045 0.000 1.288 5 I HN 0.298 nan 8.210 nan 0.000 0.444 6 K N 7.681 128.105 120.400 0.041 0.000 2.358 6 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 6 K C -1.229 175.464 176.600 0.156 0.000 0.956 6 K CA -0.669 55.673 56.287 0.093 0.000 0.834 6 K CB 2.014 34.570 32.500 0.093 0.000 1.102 6 K HN 0.375 nan 8.250 nan 0.000 0.431 7 L N -1.116 120.180 121.223 0.122 0.000 2.397 7 L HA 0.669 5.009 4.340 -0.000 0.000 0.251 7 L C -0.957 175.928 176.870 0.024 0.000 1.064 7 L CA -1.174 53.701 54.840 0.058 0.000 0.859 7 L CB 0.967 43.026 42.059 -0.000 0.000 1.468 7 L HN 0.166 nan 8.230 nan 0.000 0.411 8 V N 0.730 120.585 119.914 -0.098 0.000 2.370 8 V HA 0.557 4.677 4.120 -0.000 0.000 0.283 8 V C -2.082 173.977 176.094 -0.059 0.000 1.023 8 V CA -1.276 60.974 62.300 -0.082 0.000 0.857 8 V CB 1.028 32.738 31.823 -0.187 0.000 0.985 8 V HN 0.742 nan 8.190 nan 0.000 0.443 9 P HA 0.306 nan 4.420 nan 0.000 0.270 9 P C -0.735 176.549 177.300 -0.027 0.000 1.223 9 P CA -0.163 62.924 63.100 -0.020 0.000 0.785 9 P CB 0.380 32.077 31.700 -0.006 0.000 0.923 10 E N 0.373 120.558 120.200 -0.025 0.000 2.451 10 E HA 0.264 4.614 4.350 -0.000 0.000 0.295 10 E C -0.878 175.710 176.600 -0.020 0.000 0.966 10 E CA -1.012 55.373 56.400 -0.025 0.000 0.808 10 E CB 0.353 30.030 29.700 -0.038 0.000 1.242 10 E HN 0.230 nan 8.360 nan 0.000 0.412 11 N N 1.637 120.328 118.700 -0.016 0.000 2.725 11 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 11 N C 0.866 176.370 175.510 -0.011 0.000 1.103 11 N CA 1.833 54.876 53.050 -0.013 0.000 0.707 11 N CB -1.356 37.121 38.487 -0.015 0.000 1.043 11 N HN 1.384 nan 8.380 nan 0.000 0.553 12 G N -2.327 106.468 108.800 -0.009 0.000 2.179 12 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 12 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 12 G C 0.400 175.296 174.900 -0.008 0.000 0.977 12 G CA 0.757 45.853 45.100 -0.007 0.000 0.641 12 G HN 0.948 nan 8.290 nan 0.000 0.533 13 G N 0.216 109.009 108.800 -0.011 0.000 2.434 13 G HA2 0.773 4.733 3.960 -0.000 0.000 0.330 13 G HA3 0.773 4.733 3.960 -0.000 0.000 0.330 13 G C -2.354 172.538 174.900 -0.013 0.000 1.155 13 G CA -0.896 44.197 45.100 -0.012 0.000 0.917 13 G HN 0.235 nan 8.290 nan 0.000 0.493 14 P HA 0.226 nan 4.420 nan 0.000 0.284 14 P C 0.362 177.658 177.300 -0.006 0.000 1.253 14 P CA -0.132 62.963 63.100 -0.009 0.000 0.800 14 P CB 1.372 33.066 31.700 -0.010 0.000 0.961 15 T N -0.591 113.960 114.554 -0.006 0.000 2.816 15 T HA 0.169 4.519 4.350 -0.000 0.000 0.282 15 T C 1.408 176.106 174.700 -0.003 0.000 0.993 15 T CA -0.550 61.548 62.100 -0.004 0.000 0.994 15 T CB 0.025 68.890 68.868 -0.004 0.000 1.025 15 T HN 0.223 nan 8.240 nan 0.000 0.529 16 N N 0.939 119.638 118.700 -0.001 0.000 2.205 16 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 16 N C 2.296 177.805 175.510 -0.001 0.000 1.015 16 N CA 1.626 54.676 53.050 -0.000 0.000 0.862 16 N CB -0.764 37.724 38.487 0.001 0.000 0.986 16 N HN 0.933 nan 8.380 nan 0.000 0.429 17 E N 1.256 121.455 120.200 -0.002 0.000 2.107 17 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 17 E C 1.848 178.445 176.600 -0.004 0.000 0.982 17 E CA 0.968 57.367 56.400 -0.003 0.000 0.809 17 E CB -0.755 28.943 29.700 -0.003 0.000 0.756 17 E HN 0.550 nan 8.360 nan 0.000 0.459 18 Q N -0.490 119.307 119.800 -0.005 0.000 2.230 18 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 18 Q C 2.327 178.323 176.000 -0.008 0.000 0.963 18 Q CA 1.299 57.097 55.803 -0.007 0.000 0.866 18 Q CB 0.024 28.757 28.738 -0.008 0.000 0.931 18 Q HN 0.461 nan 8.270 nan 0.000 0.452 19 K N 0.697 121.093 120.400 -0.006 0.000 2.062 19 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 19 K C 2.125 178.721 176.600 -0.007 0.000 1.051 19 K CA 1.085 57.368 56.287 -0.006 0.000 0.941 19 K CB -0.063 32.435 32.500 -0.003 0.000 0.719 19 K HN 0.176 nan 8.250 nan 0.000 0.440 20 Q N 1.412 121.210 119.800 -0.005 0.000 2.096 20 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 20 Q C 1.989 177.985 176.000 -0.006 0.000 0.982 20 Q CA 1.604 57.405 55.803 -0.004 0.000 0.850 20 Q CB 0.078 28.815 28.738 -0.002 0.000 0.901 20 Q HN 0.380 nan 8.270 nan 0.000 0.422 21 Q N 0.012 119.808 119.800 -0.007 0.000 2.124 21 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 21 Q C 2.261 178.254 176.000 -0.011 0.000 0.977 21 Q CA 1.318 57.116 55.803 -0.008 0.000 0.850 21 Q CB -0.024 28.709 28.738 -0.008 0.000 0.901 21 Q HN 0.440 nan 8.270 nan 0.000 0.429 22 L N 0.106 121.321 121.223 -0.013 0.000 2.056 22 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 22 L C 2.299 179.156 176.870 -0.021 0.000 1.078 22 L CA 0.880 55.709 54.840 -0.018 0.000 0.749 22 L CB -0.371 41.675 42.059 -0.020 0.000 0.901 22 L HN 0.251 nan 8.230 nan 0.000 0.433 23 I N 0.447 121.006 120.570 -0.018 0.000 2.179 23 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 23 I C 3.139 179.247 176.117 -0.014 0.000 1.088 23 I CA 1.808 63.098 61.300 -0.018 0.000 1.357 23 I CB -0.701 37.293 38.000 -0.010 0.000 1.051 23 I HN 0.338 nan 8.210 nan 0.000 0.409 24 E N 1.111 121.305 120.200 -0.010 0.000 2.106 24 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 24 E C 2.267 178.861 176.600 -0.010 0.000 0.984 24 E CA 1.251 57.646 56.400 -0.008 0.000 0.806 24 E CB -1.463 28.234 29.700 -0.005 0.000 0.750 24 E HN 0.628 nan 8.360 nan 0.000 0.458 25 G N 0.399 109.192 108.800 -0.012 0.000 2.453 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 25 G C 1.967 176.858 174.900 -0.016 0.000 1.201 25 G CA 1.542 46.634 45.100 -0.013 0.000 0.784 25 G HN 0.453 nan 8.290 nan 0.000 0.545 26 V N 1.056 120.957 119.914 -0.022 0.000 2.332 26 V HA -0.194 3.925 4.120 -0.000 0.000 0.248 26 V C 3.176 179.257 176.094 -0.022 0.000 1.055 26 V CA 2.280 64.564 62.300 -0.028 0.000 1.038 26 V CB -0.521 31.275 31.823 -0.045 0.000 0.651 26 V HN 0.367 nan 8.190 nan 0.000 0.450 27 S N -0.116 115.573 115.700 -0.018 0.000 2.356 27 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 27 S C 1.753 176.350 174.600 -0.006 0.000 1.032 27 S CA 1.629 59.823 58.200 -0.010 0.000 1.005 27 S CB -0.439 62.757 63.200 -0.006 0.000 0.867 27 S HN 0.625 nan 8.310 nan 0.000 0.449 28 D N 1.231 121.627 120.400 -0.006 0.000 2.144 28 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 28 D C 1.892 178.189 176.300 -0.005 0.000 0.984 28 D CA 0.507 54.505 54.000 -0.004 0.000 0.834 28 D CB -0.461 40.337 40.800 -0.004 0.000 0.955 28 D HN 0.214 nan 8.370 nan 0.000 0.465 29 L N 0.516 121.734 121.223 -0.007 0.000 2.042 29 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 29 L C 2.065 178.932 176.870 -0.005 0.000 1.076 29 L CA 1.478 56.313 54.840 -0.007 0.000 0.749 29 L CB -0.373 41.679 42.059 -0.011 0.000 0.893 29 L HN -0.080 nan 8.230 nan 0.000 0.432 30 M N -1.412 118.185 119.600 -0.005 0.000 2.159 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 30 M C 2.267 178.568 176.300 0.002 0.000 1.063 30 M CA 1.426 56.725 55.300 -0.001 0.000 1.110 30 M CB -1.316 31.284 32.600 -0.000 0.000 1.374 30 M HN 0.177 nan 8.290 nan 0.000 0.411 31 V N 0.237 120.151 119.914 0.001 0.000 2.358 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 31 V C 2.483 178.578 176.094 0.002 0.000 1.047 31 V CA 1.764 64.065 62.300 0.003 0.000 1.035 31 V CB -0.833 30.992 31.823 0.002 0.000 0.658 31 V HN 0.469 nan 8.190 nan 0.000 0.452 32 K N -0.133 120.267 120.400 0.000 0.000 2.097 32 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 32 K C 1.987 178.587 176.600 0.001 0.000 1.050 32 K CA 1.395 57.682 56.287 0.000 0.000 0.938 32 K CB 0.004 32.503 32.500 -0.001 0.000 0.718 32 K HN 0.340 nan 8.250 nan 0.000 0.442 33 V N 0.864 120.778 119.914 0.000 0.000 2.379 33 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 33 V C 1.773 177.869 176.094 0.002 0.000 1.035 33 V CA 1.271 63.571 62.300 0.001 0.000 1.035 33 V CB -0.062 31.762 31.823 0.000 0.000 0.673 33 V HN 0.273 nan 8.190 nan 0.000 0.457 34 L N 0.020 121.245 121.223 0.003 0.000 2.959 34 L HA 0.370 4.710 4.340 -0.000 0.000 0.259 34 L C 0.344 177.217 176.870 0.005 0.000 1.185 34 L CA -0.115 54.728 54.840 0.005 0.000 0.998 34 L CB -0.048 42.015 42.059 0.007 0.000 1.337 34 L HN 0.324 nan 8.230 nan 0.000 0.555 35 N N 0.311 119.014 118.700 0.005 0.000 2.721 35 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 35 N C 0.390 175.903 175.510 0.006 0.000 1.072 35 N CA 1.522 54.575 53.050 0.005 0.000 0.710 35 N CB -1.458 37.031 38.487 0.004 0.000 0.993 35 N HN 0.575 nan 8.380 nan 0.000 0.547 36 K N 0.757 121.162 120.400 0.008 0.000 2.230 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.253 36 K C 0.622 177.229 176.600 0.010 0.000 1.008 36 K CA -0.213 56.080 56.287 0.010 0.000 0.910 36 K CB 0.468 32.976 32.500 0.013 0.000 0.994 36 K HN 0.300 nan 8.250 nan 0.000 0.495 37 N N 1.099 119.807 118.700 0.012 0.000 2.420 37 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 37 N C 1.453 176.971 175.510 0.014 0.000 1.144 37 N CA 0.798 53.855 53.050 0.012 0.000 0.952 37 N CB 1.251 39.745 38.487 0.013 0.000 1.081 37 N HN 0.711 nan 8.380 nan 0.000 0.480 38 K N 3.786 124.193 120.400 0.011 0.000 2.020 38 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 38 K C 2.024 178.633 176.600 0.015 0.000 1.050 38 K CA 1.939 58.233 56.287 0.011 0.000 0.929 38 K CB -1.309 31.196 32.500 0.008 0.000 0.714 38 K HN 0.734 nan 8.250 nan 0.000 0.443 39 A N 1.418 124.246 122.820 0.014 0.000 2.032 39 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 39 A C 2.415 180.012 177.584 0.021 0.000 1.165 39 A CA 2.582 54.629 52.037 0.016 0.000 0.645 39 A CB -0.687 18.320 19.000 0.013 0.000 0.807 39 A HN 1.008 nan 8.150 nan 0.000 0.453 40 S N -1.081 114.633 115.700 0.024 0.000 2.575 40 S HA 0.301 4.770 4.470 -0.000 0.000 0.215 40 S C 0.417 175.045 174.600 0.045 0.000 0.966 40 S CA -0.422 57.797 58.200 0.031 0.000 0.911 40 S CB -0.483 62.734 63.200 0.028 0.000 0.780 40 S HN 0.381 nan 8.310 nan 0.000 0.514 41 I N 2.696 123.289 120.570 0.039 0.000 2.436 41 I HA 0.230 4.399 4.170 -0.000 0.000 0.289 41 I C -0.570 175.583 176.117 0.059 0.000 1.083 41 I CA -0.473 60.854 61.300 0.045 0.000 1.372 41 I CB 1.074 39.088 38.000 0.023 0.000 1.408 41 I HN 0.016 nan 8.210 nan 0.000 0.516 42 V N 7.811 127.788 119.914 0.105 0.000 2.435 42 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 42 V C -0.005 176.131 176.094 0.069 0.000 1.030 42 V CA -0.576 61.813 62.300 0.148 0.000 0.881 42 V CB 2.057 34.059 31.823 0.298 0.000 0.983 42 V HN 0.400 nan 8.190 nan 0.000 0.445 43 V N 6.365 126.291 119.914 0.019 0.000 2.531 43 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 43 V C -0.483 175.584 176.094 -0.046 0.000 1.034 43 V CA -0.409 61.836 62.300 -0.091 0.000 0.865 43 V CB 1.974 33.756 31.823 -0.067 0.000 0.995 43 V HN 0.687 nan 8.190 nan 0.000 0.424 44 I N 5.486 125.985 120.570 -0.119 0.000 2.466 44 I HA 0.508 4.678 4.170 -0.000 0.000 0.289 44 I C -0.779 175.313 176.117 -0.041 0.000 1.026 44 I CA -0.419 60.874 61.300 -0.011 0.000 1.078 44 I CB 2.090 40.162 38.000 0.121 0.000 1.249 44 I HN 0.448 nan 8.210 nan 0.000 0.429 45 I N 5.529 126.094 120.570 -0.008 0.000 2.330 45 I HA 0.268 4.437 4.170 -0.000 0.000 0.289 45 I C -0.735 175.392 176.117 0.016 0.000 1.001 45 I CA -0.508 60.789 61.300 -0.006 0.000 1.193 45 I CB 0.999 38.995 38.000 -0.005 0.000 1.345 45 I HN 0.410 nan 8.210 nan 0.000 0.461 46 D N 6.754 127.169 120.400 0.025 0.000 2.193 46 D HA 0.284 4.924 4.640 -0.000 0.000 0.244 46 D C -0.387 175.939 176.300 0.045 0.000 1.064 46 D CA -0.304 53.719 54.000 0.038 0.000 0.845 46 D CB 1.791 42.619 40.800 0.047 0.000 1.148 46 D HN 0.474 nan 8.370 nan 0.000 0.464 47 E N 1.018 121.242 120.200 0.041 0.000 2.092 47 E HA 0.328 4.678 4.350 -0.000 0.000 0.271 47 E C -0.663 175.970 176.600 0.055 0.000 0.919 47 E CA -0.645 55.780 56.400 0.041 0.000 0.760 47 E CB 1.780 31.495 29.700 0.025 0.000 1.106 47 E HN 0.103 nan 8.360 nan 0.000 0.408 48 V N 3.241 123.208 119.914 0.088 0.000 2.407 48 V HA 0.059 4.179 4.120 -0.000 0.000 0.278 48 V C 0.156 176.308 176.094 0.097 0.000 1.037 48 V CA -0.719 61.650 62.300 0.116 0.000 0.900 48 V CB 1.392 33.351 31.823 0.227 0.000 0.983 48 V HN 0.694 nan 8.190 nan 0.000 0.459 49 D N 3.150 123.591 120.400 0.069 0.000 2.488 49 D HA -0.005 4.635 4.640 -0.000 0.000 0.238 49 D C 1.507 177.849 176.300 0.070 0.000 1.138 49 D CA 0.773 54.800 54.000 0.046 0.000 0.873 49 D CB 1.094 41.906 40.800 0.021 0.000 1.183 49 D HN 0.731 nan 8.370 nan 0.000 0.458 50 S N 2.886 118.616 115.700 0.050 0.000 2.440 50 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 50 S C 1.315 175.969 174.600 0.090 0.000 1.010 50 S CA 0.742 58.983 58.200 0.069 0.000 0.972 50 S CB -0.129 63.114 63.200 0.072 0.000 0.774 50 S HN 0.557 nan 8.310 nan 0.000 0.501 51 N N 1.775 120.492 118.700 0.028 0.000 2.412 51 N HA 0.115 4.855 4.740 -0.000 0.000 0.184 51 N C 0.286 175.817 175.510 0.035 0.000 1.101 51 N CA 0.524 53.565 53.050 -0.015 0.000 0.881 51 N CB -0.183 38.234 38.487 -0.116 0.000 0.969 51 N HN 0.508 nan 8.380 nan 0.000 0.459 52 N N -0.763 117.978 118.700 0.068 0.000 2.205 52 N HA 0.043 4.783 4.740 -0.000 0.000 0.201 52 N C -0.808 174.764 175.510 0.104 0.000 1.128 52 N CA -0.048 53.042 53.050 0.067 0.000 0.867 52 N CB 0.453 38.969 38.487 0.048 0.000 0.996 52 N HN 0.234 nan 8.380 nan 0.000 0.503 53 Y N 0.149 120.459 120.300 0.018 0.000 2.364 53 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 53 Y C 0.012 175.930 175.900 0.030 0.000 0.975 53 Y CA -1.046 57.066 58.100 0.021 0.000 1.089 53 Y CB 1.297 39.767 38.460 0.018 0.000 1.192 53 Y HN -0.077 nan 8.280 nan 0.000 0.454 54 G N 5.493 114.407 108.800 0.190 0.000 2.566 54 G HA2 0.560 4.520 3.960 -0.000 0.000 0.311 54 G HA3 0.560 4.520 3.960 -0.000 0.000 0.311 54 G C -2.537 172.477 174.900 0.190 0.000 1.322 54 G CA -0.676 44.534 45.100 0.182 0.000 0.969 54 G HN 0.585 nan 8.290 nan 0.000 0.490 55 L N 1.885 123.220 121.223 0.187 0.000 2.439 55 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 55 L C 0.801 177.725 176.870 0.090 0.000 0.972 55 L CA 0.802 55.732 54.840 0.150 0.000 0.836 55 L CB 1.766 43.933 42.059 0.180 0.000 1.255 55 L HN 1.479 nan 8.230 nan 0.000 0.404 56 G N 3.042 111.879 108.800 0.063 0.000 2.168 56 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.257 56 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.257 56 G C 1.055 175.979 174.900 0.040 0.000 0.997 56 G CA 0.665 45.792 45.100 0.044 0.000 0.708 56 G HN 2.203 nan 8.290 nan 0.000 0.520 57 G N -3.033 105.794 108.800 0.046 0.000 2.141 57 G HA2 0.446 4.405 3.960 -0.000 0.000 0.242 57 G HA3 0.446 4.405 3.960 -0.000 0.000 0.242 57 G C 0.138 175.071 174.900 0.055 0.000 0.982 57 G CA 1.501 46.626 45.100 0.041 0.000 0.662 57 G HN 2.307 nan 8.290 nan 0.000 0.527 58 E N 0.027 120.272 120.200 0.076 0.000 2.234 58 E HA 0.819 5.168 4.350 -0.000 0.000 0.266 58 E C 0.274 176.959 176.600 0.142 0.000 0.877 58 E CA 0.166 56.627 56.400 0.101 0.000 0.758 58 E CB 1.083 30.832 29.700 0.081 0.000 1.170 58 E HN 1.785 nan 8.360 nan 0.000 0.415 59 S N 0.593 116.408 115.700 0.191 0.000 2.572 59 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 59 S C 1.281 175.978 174.600 0.161 0.000 1.341 59 S CA 0.023 58.337 58.200 0.190 0.000 1.043 59 S CB 1.137 64.459 63.200 0.203 0.000 0.887 59 S HN 0.835 nan 8.310 nan 0.000 0.516 60 V N 2.493 122.491 119.914 0.140 0.000 2.490 60 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 60 V C 2.538 178.653 176.094 0.035 0.000 1.061 60 V CA 2.182 64.515 62.300 0.056 0.000 1.064 60 V CB -1.472 30.336 31.823 -0.025 0.000 0.670 60 V HN 1.080 nan 8.190 nan 0.000 0.461 61 H N -0.520 118.521 119.070 -0.048 0.000 2.389 61 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 61 H C 2.257 177.508 175.328 -0.128 0.000 1.081 61 H CA 1.832 57.806 56.048 -0.122 0.000 1.345 61 H CB 0.028 29.664 29.762 -0.211 0.000 1.393 61 H HN 0.495 nan 8.280 nan 0.000 0.520 62 H N -0.120 118.952 119.070 0.004 0.000 2.482 62 H HA 0.035 4.591 4.556 -0.000 0.000 0.286 62 H C 2.218 177.508 175.328 -0.063 0.000 1.017 62 H CA 1.006 57.026 56.048 -0.047 0.000 1.322 62 H CB -0.117 29.681 29.762 0.061 0.000 1.426 62 H HN 0.352 nan 8.280 nan 0.000 0.546 63 L N 0.728 121.997 121.223 0.076 0.000 2.675 63 L HA 0.376 4.716 4.340 -0.000 0.000 0.239 63 L C 1.932 178.791 176.870 -0.019 0.000 1.151 63 L CA 1.317 56.176 54.840 0.032 0.000 0.905 63 L CB -1.725 40.356 42.059 0.037 0.000 1.057 63 L HN 0.478 nan 8.230 nan 0.000 0.435 64 R N -1.292 119.170 120.500 -0.064 0.000 2.637 64 R HA 0.550 4.890 4.340 -0.000 0.000 0.446 64 R C 0.688 176.924 176.300 -0.107 0.000 1.024 64 R CA 0.226 56.275 56.100 -0.085 0.000 1.080 64 R CB -0.437 29.804 30.300 -0.098 0.000 1.421 64 R HN 0.766 nan 8.270 nan 0.000 0.593 65 Q N 0.000 119.749 119.800 -0.084 0.000 0.000 65 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 65 Q CA 0.000 55.760 55.803 -0.072 0.000 0.000 65 Q CB 0.000 28.709 28.738 -0.048 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000