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_D DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLRQKN 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 0.000 177.400 177.300 0.167 0.000 1.155 1 P CA 0.000 63.158 63.100 0.097 0.000 0.800 1 P CB 0.000 31.736 31.700 0.059 0.000 0.726 2 F N 1.001 120.953 119.950 0.004 0.000 2.518 2 F HA 0.673 5.200 4.527 0.000 0.000 0.323 2 F C -1.508 174.296 175.800 0.006 0.000 1.129 2 F CA -0.766 57.237 58.000 0.005 0.000 0.920 2 F CB 1.121 40.124 39.000 0.004 0.000 1.160 2 F HN 0.126 nan 8.300 nan 0.000 0.440 3 I N 5.650 125.805 120.570 -0.693 0.000 2.466 3 I HA 0.322 4.485 4.170 -0.012 0.000 0.289 3 I C -0.768 174.886 176.117 -0.773 0.000 1.026 3 I CA -0.464 60.493 61.300 -0.571 0.000 1.078 3 I CB 1.937 39.784 38.000 -0.255 0.000 1.249 3 I HN 0.630 nan 8.210 nan 0.000 0.429 4 N N 6.830 125.167 118.700 -0.606 0.000 2.372 4 N HA 0.639 5.372 4.740 -0.012 0.000 0.285 4 N C -1.377 174.037 175.510 -0.160 0.000 1.008 4 N CA -0.488 52.338 53.050 -0.373 0.000 0.880 4 N CB 1.270 39.626 38.487 -0.219 0.000 1.239 4 N HN 0.480 nan 8.380 nan 0.000 0.484 5 I N 3.060 123.570 120.570 -0.100 0.000 2.382 5 I HA 0.280 4.443 4.170 -0.012 0.000 0.286 5 I C -0.500 175.619 176.117 0.003 0.000 1.002 5 I CA -0.636 60.639 61.300 -0.042 0.000 1.135 5 I CB 1.661 39.635 38.000 -0.043 0.000 1.288 5 I HN 0.301 nan 8.210 nan 0.000 0.448 6 K N 7.659 128.085 120.400 0.043 0.000 2.307 6 K HA 0.709 5.022 4.320 -0.012 0.000 0.263 6 K C -1.210 175.474 176.600 0.140 0.000 0.973 6 K CA -0.640 55.703 56.287 0.095 0.000 0.846 6 K CB 1.880 34.448 32.500 0.113 0.000 1.100 6 K HN 0.403 nan 8.250 nan 0.000 0.438 7 L N -0.933 120.344 121.223 0.090 0.000 2.409 7 L HA 0.649 4.982 4.340 -0.012 0.000 0.255 7 L C -0.919 175.930 176.870 -0.034 0.000 1.027 7 L CA -1.161 53.686 54.840 0.011 0.000 0.834 7 L CB 1.149 43.195 42.059 -0.023 0.000 1.426 7 L HN 0.156 nan 8.230 nan 0.000 0.411 8 V N 1.061 120.883 119.914 -0.154 0.000 2.383 8 V HA 0.513 4.625 4.120 -0.012 0.000 0.275 8 V C -1.968 174.072 176.094 -0.090 0.000 1.036 8 V CA -1.179 61.042 62.300 -0.132 0.000 0.889 8 V CB 0.732 32.411 31.823 -0.240 0.000 0.985 8 V HN 0.752 nan 8.190 nan 0.000 0.459 9 P HA 0.487 nan 4.420 nan 0.000 0.269 9 P C -0.247 177.021 177.300 -0.053 0.000 1.215 9 P CA 0.430 63.505 63.100 -0.042 0.000 0.780 9 P CB 0.465 32.151 31.700 -0.023 0.000 0.898 10 E N -0.508 119.663 120.200 -0.049 0.000 2.375 10 E HA 0.523 4.866 4.350 -0.012 0.000 0.280 10 E C 0.117 176.692 176.600 -0.042 0.000 0.972 10 E CA -0.335 56.033 56.400 -0.053 0.000 0.782 10 E CB -0.162 29.500 29.700 -0.064 0.000 1.229 10 E HN 0.642 nan 8.360 nan 0.000 0.439 11 N N -0.584 118.091 118.700 -0.041 0.000 2.689 11 N HA 0.178 4.911 4.740 -0.012 0.000 0.263 11 N C 2.066 177.561 175.510 -0.026 0.000 0.987 11 N CA 2.056 55.087 53.050 -0.032 0.000 0.782 11 N CB -1.866 36.602 38.487 -0.031 0.000 0.903 11 N HN 2.487 nan 8.380 nan 0.000 0.547 12 G N -2.800 105.986 108.800 -0.023 0.000 2.302 12 G HA2 0.056 4.009 3.960 -0.012 0.000 0.263 12 G HA3 0.056 4.009 3.960 -0.012 0.000 0.263 12 G C 1.326 176.215 174.900 -0.018 0.000 0.995 12 G CA 1.436 46.525 45.100 -0.018 0.000 0.622 12 G HN 2.281 nan 8.290 nan 0.000 0.538 13 G N 0.431 109.218 108.800 -0.021 0.000 2.522 13 G HA2 0.722 4.675 3.960 -0.012 0.000 0.304 13 G HA3 0.722 4.675 3.960 -0.012 0.000 0.304 13 G C -2.284 172.604 174.900 -0.022 0.000 1.210 13 G CA -0.507 44.581 45.100 -0.020 0.000 0.960 13 G HN 0.342 nan 8.290 nan 0.000 0.497 14 P HA 0.261 nan 4.420 nan 0.000 0.286 14 P C 0.182 177.475 177.300 -0.012 0.000 1.261 14 P CA -0.208 62.882 63.100 -0.017 0.000 0.821 14 P CB 1.533 33.223 31.700 -0.017 0.000 1.013 15 T N -0.739 113.808 114.554 -0.011 0.000 2.788 15 T HA 0.172 4.515 4.350 -0.012 0.000 0.280 15 T C 1.210 175.906 174.700 -0.007 0.000 0.984 15 T CA -0.296 61.799 62.100 -0.008 0.000 0.972 15 T CB -0.104 68.759 68.868 -0.008 0.000 1.039 15 T HN 0.234 nan 8.240 nan 0.000 0.530 16 N N 0.472 119.169 118.700 -0.005 0.000 2.244 16 N HA 0.032 4.765 4.740 -0.012 0.000 0.183 16 N C 2.374 177.881 175.510 -0.005 0.000 1.016 16 N CA 1.365 54.412 53.050 -0.004 0.000 0.866 16 N CB -0.354 38.131 38.487 -0.002 0.000 0.980 16 N HN 0.873 nan 8.380 nan 0.000 0.430 17 E N 1.224 121.420 120.200 -0.005 0.000 2.072 17 E HA -0.166 4.177 4.350 -0.012 0.000 0.191 17 E C 1.813 178.408 176.600 -0.007 0.000 0.985 17 E CA 1.200 57.597 56.400 -0.006 0.000 0.801 17 E CB -0.854 28.842 29.700 -0.006 0.000 0.750 17 E HN 0.514 nan 8.360 nan 0.000 0.452 18 Q N -0.440 119.355 119.800 -0.009 0.000 2.119 18 Q HA -0.098 4.235 4.340 -0.012 0.000 0.201 18 Q C 2.456 178.449 176.000 -0.011 0.000 0.972 18 Q CA 1.607 57.404 55.803 -0.011 0.000 0.847 18 Q CB -0.085 28.645 28.738 -0.013 0.000 0.903 18 Q HN 0.439 nan 8.270 nan 0.000 0.433 19 K N 0.284 120.679 120.400 -0.010 0.000 2.097 19 K HA -0.217 4.096 4.320 -0.012 0.000 0.206 19 K C 2.102 178.696 176.600 -0.009 0.000 1.049 19 K CA 1.268 57.549 56.287 -0.010 0.000 0.933 19 K CB 0.013 32.509 32.500 -0.007 0.000 0.717 19 K HN 0.008 nan 8.250 nan 0.000 0.442 20 Q N 1.319 121.115 119.800 -0.007 0.000 2.119 20 Q HA -0.148 4.185 4.340 -0.012 0.000 0.201 20 Q C 1.721 177.716 176.000 -0.008 0.000 0.972 20 Q CA 1.651 57.450 55.803 -0.006 0.000 0.847 20 Q CB 0.010 28.745 28.738 -0.005 0.000 0.903 20 Q HN 0.323 nan 8.270 nan 0.000 0.433 21 Q N -0.487 119.307 119.800 -0.009 0.000 2.167 21 Q HA -0.069 4.264 4.340 -0.012 0.000 0.202 21 Q C 2.099 178.092 176.000 -0.012 0.000 0.970 21 Q CA 1.264 57.062 55.803 -0.009 0.000 0.855 21 Q CB -0.027 28.705 28.738 -0.010 0.000 0.911 21 Q HN 0.393 nan 8.270 nan 0.000 0.438 22 L N 0.103 121.318 121.223 -0.014 0.000 2.056 22 L HA -0.172 4.161 4.340 -0.012 0.000 0.207 22 L C 2.267 179.125 176.870 -0.020 0.000 1.078 22 L CA 0.933 55.763 54.840 -0.018 0.000 0.749 22 L CB -0.302 41.745 42.059 -0.020 0.000 0.901 22 L HN 0.254 nan 8.230 nan 0.000 0.433 23 I N 0.267 120.826 120.570 -0.018 0.000 2.179 23 I HA -0.270 3.893 4.170 -0.012 0.000 0.242 23 I C 3.113 179.221 176.117 -0.015 0.000 1.088 23 I CA 1.670 62.959 61.300 -0.018 0.000 1.357 23 I CB -0.635 37.358 38.000 -0.012 0.000 1.051 23 I HN 0.340 nan 8.210 nan 0.000 0.409 24 E N 1.080 121.273 120.200 -0.011 0.000 2.106 24 E HA -0.098 4.244 4.350 -0.012 0.000 0.192 24 E C 2.273 178.867 176.600 -0.010 0.000 0.984 24 E CA 1.233 57.628 56.400 -0.008 0.000 0.806 24 E CB -1.416 28.280 29.700 -0.006 0.000 0.750 24 E HN 0.621 nan 8.360 nan 0.000 0.458 25 G N 0.326 109.119 108.800 -0.012 0.000 2.433 25 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.216 25 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.216 25 G C 1.950 176.841 174.900 -0.014 0.000 1.186 25 G CA 1.354 46.447 45.100 -0.012 0.000 0.779 25 G HN 0.452 nan 8.290 nan 0.000 0.543 26 V N 1.111 121.014 119.914 -0.019 0.000 2.490 26 V HA -0.168 3.945 4.120 -0.012 0.000 0.250 26 V C 3.120 179.202 176.094 -0.020 0.000 1.061 26 V CA 2.130 64.416 62.300 -0.024 0.000 1.064 26 V CB -0.314 31.487 31.823 -0.036 0.000 0.670 26 V HN 0.351 nan 8.190 nan 0.000 0.461 27 S N -0.016 115.674 115.700 -0.016 0.000 2.345 27 S HA -0.199 4.264 4.470 -0.012 0.000 0.220 27 S C 1.761 176.357 174.600 -0.006 0.000 1.031 27 S CA 1.520 59.714 58.200 -0.010 0.000 0.996 27 S CB -0.432 62.764 63.200 -0.007 0.000 0.882 27 S HN 0.585 nan 8.310 nan 0.000 0.445 28 D N 1.220 121.616 120.400 -0.006 0.000 2.182 28 D HA -0.073 4.560 4.640 -0.012 0.000 0.201 28 D C 1.814 178.111 176.300 -0.005 0.000 0.986 28 D CA 0.472 54.469 54.000 -0.004 0.000 0.847 28 D CB -0.389 40.408 40.800 -0.005 0.000 0.942 28 D HN 0.193 nan 8.370 nan 0.000 0.467 29 L N 0.235 121.454 121.223 -0.007 0.000 2.056 29 L HA -0.112 4.221 4.340 -0.012 0.000 0.207 29 L C 2.011 178.878 176.870 -0.005 0.000 1.078 29 L CA 1.419 56.255 54.840 -0.007 0.000 0.749 29 L CB -0.398 41.655 42.059 -0.010 0.000 0.901 29 L HN -0.076 nan 8.230 nan 0.000 0.433 30 M N -1.355 118.241 119.600 -0.005 0.000 2.159 30 M HA -0.143 4.330 4.480 -0.012 0.000 0.263 30 M C 2.248 178.549 176.300 0.001 0.000 1.063 30 M CA 1.348 56.647 55.300 -0.002 0.000 1.110 30 M CB -1.247 31.352 32.600 -0.001 0.000 1.374 30 M HN 0.173 nan 8.290 nan 0.000 0.411 31 V N 0.772 120.686 119.914 0.001 0.000 2.307 31 V HA -0.241 3.872 4.120 -0.012 0.000 0.245 31 V C 3.075 179.170 176.094 0.001 0.000 1.045 31 V CA 2.576 64.877 62.300 0.002 0.000 1.024 31 V CB -1.482 30.342 31.823 0.001 0.000 0.651 31 V HN 0.565 nan 8.190 nan 0.000 0.449 32 K N -0.262 120.138 120.400 -0.000 0.000 2.057 32 K HA -0.154 4.159 4.320 -0.012 0.000 0.207 32 K C 2.114 178.714 176.600 0.000 0.000 1.049 32 K CA 2.040 58.327 56.287 -0.000 0.000 0.931 32 K CB -1.081 31.418 32.500 -0.001 0.000 0.714 32 K HN 0.393 nan 8.250 nan 0.000 0.440 33 V N 0.067 119.981 119.914 0.000 0.000 2.500 33 V HA 0.076 4.189 4.120 -0.012 0.000 0.243 33 V C 2.169 178.264 176.094 0.002 0.000 1.039 33 V CA 1.200 63.501 62.300 0.001 0.000 1.053 33 V CB -0.004 31.819 31.823 0.000 0.000 0.695 33 V HN 0.451 nan 8.190 nan 0.000 0.463 34 L N -0.329 120.896 121.223 0.003 0.000 2.766 34 L HA 0.353 4.686 4.340 -0.012 0.000 0.242 34 L C 1.050 177.923 176.870 0.005 0.000 1.136 34 L CA 0.096 54.939 54.840 0.005 0.000 0.933 34 L CB 0.037 42.100 42.059 0.007 0.000 1.241 34 L HN 0.396 nan 8.230 nan 0.000 0.522 35 N N 1.408 120.111 118.700 0.004 0.000 2.735 35 N HA -0.153 4.580 4.740 -0.012 0.000 0.248 35 N C -0.164 175.350 175.510 0.006 0.000 1.083 35 N CA 0.626 53.679 53.050 0.005 0.000 0.703 35 N CB -0.229 38.261 38.487 0.004 0.000 1.005 35 N HN 0.178 nan 8.380 nan 0.000 0.550 36 K N 0.726 121.131 120.400 0.007 0.000 2.138 36 K HA 0.130 4.443 4.320 -0.012 0.000 0.251 36 K C 0.465 177.070 176.600 0.009 0.000 1.015 36 K CA -0.443 55.850 56.287 0.010 0.000 0.917 36 K CB 0.342 32.849 32.500 0.012 0.000 1.021 36 K HN 0.299 nan 8.250 nan 0.000 0.485 37 N N 1.205 119.911 118.700 0.011 0.000 2.430 37 N HA -0.014 4.719 4.740 -0.012 0.000 0.265 37 N C 0.735 176.252 175.510 0.012 0.000 1.100 37 N CA 0.257 53.313 53.050 0.011 0.000 0.961 37 N CB 0.823 39.316 38.487 0.011 0.000 1.075 37 N HN 0.415 nan 8.380 nan 0.000 0.478 38 K N 3.197 123.602 120.400 0.009 0.000 2.057 38 K HA -0.149 4.164 4.320 -0.012 0.000 0.207 38 K C 1.552 178.159 176.600 0.012 0.000 1.049 38 K CA 1.386 57.678 56.287 0.009 0.000 0.931 38 K CB -0.139 32.364 32.500 0.006 0.000 0.714 38 K HN 0.693 nan 8.250 nan 0.000 0.440 39 A N 0.677 123.504 122.820 0.012 0.000 1.978 39 A HA -0.158 4.155 4.320 -0.012 0.000 0.220 39 A C 1.878 179.473 177.584 0.018 0.000 1.170 39 A CA 2.186 54.231 52.037 0.013 0.000 0.636 39 A CB -0.496 18.511 19.000 0.011 0.000 0.810 39 A HN 0.486 nan 8.150 nan 0.000 0.448 40 S N -1.093 114.620 115.700 0.021 0.000 2.597 40 S HA 0.399 4.862 4.470 -0.012 0.000 0.224 40 S C 0.246 174.870 174.600 0.040 0.000 0.955 40 S CA -0.497 57.720 58.200 0.029 0.000 0.933 40 S CB -0.489 62.727 63.200 0.026 0.000 0.788 40 S HN 0.363 nan 8.310 nan 0.000 0.488 41 I N 2.381 122.972 120.570 0.034 0.000 2.352 41 I HA 0.273 4.436 4.170 -0.012 0.000 0.290 41 I C -0.548 175.597 176.117 0.047 0.000 1.036 41 I CA -0.619 60.704 61.300 0.038 0.000 1.336 41 I CB 1.311 39.321 38.000 0.018 0.000 1.407 41 I HN 0.019 nan 8.210 nan 0.000 0.497 42 V N 7.666 127.629 119.914 0.081 0.000 2.435 42 V HA 0.445 4.558 4.120 -0.012 0.000 0.290 42 V C -0.023 176.086 176.094 0.026 0.000 1.030 42 V CA -0.594 61.770 62.300 0.107 0.000 0.881 42 V CB 2.029 33.993 31.823 0.235 0.000 0.983 42 V HN 0.406 nan 8.190 nan 0.000 0.445 43 V N 6.144 126.053 119.914 -0.009 0.000 2.638 43 V HA 0.570 4.683 4.120 -0.012 0.000 0.306 43 V C -0.509 175.550 176.094 -0.059 0.000 1.052 43 V CA -0.424 61.817 62.300 -0.098 0.000 0.885 43 V CB 2.102 33.882 31.823 -0.073 0.000 0.999 43 V HN 0.696 nan 8.190 nan 0.000 0.424 44 I N 5.328 125.827 120.570 -0.118 0.000 2.466 44 I HA 0.512 4.674 4.170 -0.012 0.000 0.289 44 I C -0.900 175.189 176.117 -0.046 0.000 1.026 44 I CA -0.424 60.858 61.300 -0.030 0.000 1.078 44 I CB 2.155 40.191 38.000 0.060 0.000 1.249 44 I HN 0.440 nan 8.210 nan 0.000 0.429 45 I N 5.401 125.962 120.570 -0.015 0.000 2.339 45 I HA 0.283 4.446 4.170 -0.012 0.000 0.290 45 I C -0.736 175.388 176.117 0.011 0.000 0.994 45 I CA -0.464 60.831 61.300 -0.010 0.000 1.191 45 I CB 1.167 39.161 38.000 -0.010 0.000 1.343 45 I HN 0.407 nan 8.210 nan 0.000 0.458 46 D N 6.805 127.218 120.400 0.021 0.000 2.256 46 D HA 0.283 4.916 4.640 -0.012 0.000 0.240 46 D C -0.462 175.863 176.300 0.041 0.000 1.062 46 D CA -0.352 53.669 54.000 0.036 0.000 0.832 46 D CB 1.829 42.657 40.800 0.047 0.000 1.135 46 D HN 0.477 nan 8.370 nan 0.000 0.484 47 E N 1.037 121.259 120.200 0.037 0.000 2.115 47 E HA 0.358 4.701 4.350 -0.012 0.000 0.282 47 E C -0.570 176.062 176.600 0.052 0.000 0.987 47 E CA -0.659 55.762 56.400 0.035 0.000 0.797 47 E CB 1.864 31.576 29.700 0.020 0.000 1.086 47 E HN 0.105 nan 8.360 nan 0.000 0.397 48 V N 3.281 123.242 119.914 0.078 0.000 2.483 48 V HA 0.088 4.201 4.120 -0.012 0.000 0.295 48 V C 0.301 176.448 176.094 0.088 0.000 1.035 48 V CA -0.880 61.485 62.300 0.109 0.000 0.896 48 V CB 1.653 33.609 31.823 0.222 0.000 0.986 48 V HN 0.718 nan 8.190 nan 0.000 0.447 49 D N 2.896 123.343 120.400 0.079 0.000 2.424 49 D HA -0.015 4.618 4.640 -0.012 0.000 0.244 49 D C 1.432 177.786 176.300 0.091 0.000 1.134 49 D CA 0.561 54.601 54.000 0.066 0.000 0.881 49 D CB 1.593 42.425 40.800 0.055 0.000 1.191 49 D HN 0.706 nan 8.370 nan 0.000 0.445 50 S N 3.587 119.332 115.700 0.074 0.000 2.420 50 S HA -0.220 4.243 4.470 -0.012 0.000 0.237 50 S C 1.199 175.879 174.600 0.134 0.000 1.023 50 S CA 0.831 59.082 58.200 0.085 0.000 0.991 50 S CB -0.112 63.114 63.200 0.044 0.000 0.792 50 S HN 0.556 nan 8.310 nan 0.000 0.488 51 N N 2.025 120.791 118.700 0.110 0.000 2.467 51 N HA 0.093 4.825 4.740 -0.012 0.000 0.184 51 N C 0.211 175.760 175.510 0.065 0.000 1.106 51 N CA 0.566 53.648 53.050 0.053 0.000 0.892 51 N CB -0.246 38.226 38.487 -0.026 0.000 0.969 51 N HN 0.519 nan 8.380 nan 0.000 0.454 52 N N -0.788 117.970 118.700 0.097 0.000 2.184 52 N HA 0.040 4.773 4.740 -0.012 0.000 0.206 52 N C -0.922 174.655 175.510 0.111 0.000 1.151 52 N CA -0.107 52.993 53.050 0.083 0.000 0.878 52 N CB 0.433 38.960 38.487 0.066 0.000 1.014 52 N HN 0.217 nan 8.380 nan 0.000 0.512 53 Y N 0.513 120.831 120.300 0.030 0.000 2.334 53 Y HA 0.615 5.157 4.550 -0.012 0.000 0.336 53 Y C 0.155 176.078 175.900 0.039 0.000 0.960 53 Y CA -1.039 57.079 58.100 0.029 0.000 1.164 53 Y CB 1.018 39.492 38.460 0.024 0.000 1.155 53 Y HN -0.061 nan 8.280 nan 0.000 0.478 54 G N 6.564 115.415 108.800 0.086 0.000 2.416 54 G HA2 0.539 4.492 3.960 -0.012 0.000 0.324 54 G HA3 0.539 4.492 3.960 -0.012 0.000 0.324 54 G C -2.069 172.907 174.900 0.126 0.000 1.194 54 G CA -0.741 44.432 45.100 0.122 0.000 0.922 54 G HN 0.686 nan 8.290 nan 0.000 0.467 55 L N 2.647 123.968 121.223 0.163 0.000 2.404 55 L HA 0.543 4.875 4.340 -0.012 0.000 0.272 55 L C 0.934 177.854 176.870 0.083 0.000 0.980 55 L CA 0.112 55.034 54.840 0.136 0.000 0.836 55 L CB 1.415 43.579 42.059 0.175 0.000 1.238 55 L HN 1.055 nan 8.230 nan 0.000 0.408 56 G N 2.845 111.678 108.800 0.055 0.000 2.153 56 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.252 56 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.252 56 G C 0.872 175.790 174.900 0.030 0.000 0.994 56 G CA 0.305 45.428 45.100 0.037 0.000 0.698 56 G HN 1.695 nan 8.290 nan 0.000 0.521 57 G N -1.663 107.157 108.800 0.032 0.000 2.159 57 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.227 57 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.227 57 G C -0.104 174.816 174.900 0.033 0.000 0.986 57 G CA 0.900 46.014 45.100 0.024 0.000 0.651 57 G HN 1.125 nan 8.290 nan 0.000 0.523 58 E N 0.129 120.365 120.200 0.060 0.000 2.343 58 E HA 0.568 4.911 4.350 -0.012 0.000 0.270 58 E C 0.170 176.869 176.600 0.164 0.000 0.895 58 E CA -0.255 56.201 56.400 0.093 0.000 0.767 58 E CB 1.813 31.551 29.700 0.063 0.000 1.248 58 E HN 0.434 nan 8.360 nan 0.000 0.440 59 S N 0.175 116.030 115.700 0.259 0.000 2.592 59 S HA 0.093 4.556 4.470 -0.012 0.000 0.271 59 S C 1.113 175.842 174.600 0.215 0.000 1.326 59 S CA -0.734 57.605 58.200 0.232 0.000 1.024 59 S CB 1.191 64.512 63.200 0.203 0.000 0.921 59 S HN 0.321 nan 8.310 nan 0.000 0.527 60 V N 2.192 122.211 119.914 0.176 0.000 2.759 60 V HA -0.144 3.969 4.120 -0.012 0.000 0.256 60 V C 2.513 178.644 176.094 0.061 0.000 1.080 60 V CA 1.945 64.302 62.300 0.096 0.000 1.101 60 V CB -1.513 30.318 31.823 0.013 0.000 0.698 60 V HN 1.035 nan 8.190 nan 0.000 0.477 61 H N -0.025 119.026 119.070 -0.031 0.000 2.353 61 H HA -0.173 4.377 4.556 -0.011 0.000 0.300 61 H C 2.394 177.655 175.328 -0.111 0.000 1.090 61 H CA 2.091 58.075 56.048 -0.108 0.000 1.327 61 H CB -0.050 29.595 29.762 -0.194 0.000 1.383 61 H HN 0.507 nan 8.280 nan 0.000 0.508 62 H N -0.005 119.191 119.070 0.209 0.000 2.299 62 H HA -0.107 4.442 4.556 -0.012 0.000 0.302 62 H C 2.579 177.940 175.328 0.055 0.000 1.078 62 H CA 1.210 57.341 56.048 0.137 0.000 1.323 62 H CB -0.203 29.617 29.762 0.097 0.000 1.381 62 H HN 0.236 nan 8.280 nan 0.000 0.498 63 L N 0.759 122.083 121.223 0.168 0.000 1.990 63 L HA -0.174 4.158 4.340 -0.012 0.000 0.213 63 L C 2.683 179.566 176.870 0.022 0.000 1.072 63 L CA 1.473 56.360 54.840 0.079 0.000 0.755 63 L CB -0.767 41.329 42.059 0.060 0.000 0.889 63 L HN 0.080 nan 8.230 nan 0.000 0.432 64 R N -0.563 119.924 120.500 -0.023 0.000 2.159 64 R HA -0.128 4.205 4.340 -0.012 0.000 0.237 64 R C 1.369 177.627 176.300 -0.070 0.000 1.131 64 R CA 1.143 57.201 56.100 -0.070 0.000 0.982 64 R CB -0.358 29.863 30.300 -0.132 0.000 0.868 64 R HN 0.564 nan 8.270 nan 0.000 0.453 65 Q N 0.746 120.515 119.800 -0.051 0.000 3.135 65 Q HA 0.376 4.709 4.340 -0.012 0.000 0.344 65 Q C 0.224 176.237 176.000 0.022 0.000 1.321 65 Q CA 0.458 56.248 55.803 -0.023 0.000 1.050 65 Q CB 0.139 28.877 28.738 0.000 0.000 1.498 65 Q HN 0.471 nan 8.270 nan 0.000 0.503 66 K N -1.218 119.187 120.400 0.009 0.000 1.707 66 K HA 0.903 5.216 4.320 -0.012 0.000 0.288 66 K C 0.723 177.326 176.600 0.005 0.000 0.837 66 K CA 1.083 57.380 56.287 0.017 0.000 0.495 66 K CB -0.983 31.533 32.500 0.025 0.000 2.907 66 K HN 2.162 nan 8.250 nan 0.000 1.026 67 N N 0.000 118.703 118.700 0.005 0.000 1.763 67 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 67 N CA 0.000 53.050 53.050 0.000 0.000 0.885 67 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667