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 1n69_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVcQDcIQM VTDIQTAVRT NSTFVQALVE HVKEEcDRLG PGMADIcKNY DATA SEQUENCE ISQYSEIAIQ MMMHMQPKEI cALVGFcD 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.900 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.105 45.100 0.008 0.000 0.000 2 D N 1.213 121.606 120.400 -0.011 0.000 2.194 2 D HA 0.033 4.673 4.640 -0.001 0.000 0.204 2 D C 2.320 178.601 176.300 -0.033 0.000 0.964 2 D CA 1.567 55.556 54.000 -0.019 0.000 0.846 2 D CB -0.103 40.684 40.800 -0.022 0.000 0.962 2 D HN 0.250 nan 8.370 nan 0.000 0.490 3 V N 0.481 120.368 119.914 -0.046 0.000 2.427 3 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 3 V C 2.804 178.871 176.094 -0.046 0.000 1.051 3 V CA 1.834 64.079 62.300 -0.092 0.000 1.048 3 V CB -0.449 31.295 31.823 -0.132 0.000 0.666 3 V HN 0.579 nan 8.190 nan 0.000 0.456 4 c N -0.107 118.500 118.600 0.011 0.000 2.432 4 c HA -0.180 4.390 4.570 -0.001 0.000 0.277 4 c C 2.657 176.770 174.090 0.039 0.000 1.249 4 c CA 1.768 58.131 56.329 0.056 0.000 1.725 4 c CB -1.077 41.466 42.510 0.055 0.000 2.028 4 c HN 0.690 nan 8.230 nan 0.000 0.477 5 Q N 0.137 119.947 119.800 0.017 0.000 2.084 5 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 5 Q C 1.810 177.814 176.000 0.007 0.000 0.978 5 Q CA 1.993 57.802 55.803 0.011 0.000 0.844 5 Q CB -0.196 28.544 28.738 0.003 0.000 0.898 5 Q HN 0.682 nan 8.270 nan 0.000 0.426 6 D N -0.151 120.244 120.400 -0.008 0.000 2.144 6 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 6 D C 1.911 178.214 176.300 0.004 0.000 0.978 6 D CA 0.706 54.697 54.000 -0.016 0.000 0.833 6 D CB -0.402 40.370 40.800 -0.046 0.000 0.961 6 D HN 0.263 nan 8.370 nan 0.000 0.470 7 c N 0.484 119.097 118.600 0.022 0.000 2.453 7 c HA -0.024 4.545 4.570 -0.001 0.000 0.277 7 c C 2.787 176.929 174.090 0.086 0.000 1.262 7 c CA 0.102 56.486 56.329 0.092 0.000 1.718 7 c CB -1.187 41.447 42.510 0.207 0.000 2.031 7 c HN 0.227 nan 8.230 nan 0.000 0.480 8 I N 0.720 121.328 120.570 0.064 0.000 2.208 8 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 8 I C 2.713 178.849 176.117 0.032 0.000 1.097 8 I CA 1.856 63.184 61.300 0.046 0.000 1.363 8 I CB -0.555 37.465 38.000 0.033 0.000 1.051 8 I HN 0.409 nan 8.210 nan 0.000 0.413 9 Q N 0.756 120.570 119.800 0.024 0.000 2.079 9 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 9 Q C 2.205 178.216 176.000 0.017 0.000 0.974 9 Q CA 1.816 57.627 55.803 0.013 0.000 0.840 9 Q CB -0.283 28.458 28.738 0.006 0.000 0.898 9 Q HN 0.430 nan 8.270 nan 0.000 0.430 10 M N -1.098 118.521 119.600 0.032 0.000 2.086 10 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 10 M C 1.751 178.081 176.300 0.051 0.000 1.067 10 M CA 1.440 56.767 55.300 0.045 0.000 1.116 10 M CB -0.018 32.620 32.600 0.064 0.000 1.348 10 M HN 0.168 nan 8.290 nan 0.000 0.407 11 V N 0.155 120.105 119.914 0.060 0.000 2.343 11 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 11 V C 2.254 178.364 176.094 0.026 0.000 1.051 11 V CA 2.332 64.665 62.300 0.057 0.000 1.036 11 V CB -1.218 30.641 31.823 0.060 0.000 0.654 11 V HN 0.563 nan 8.190 nan 0.000 0.451 12 T N -0.229 114.333 114.554 0.014 0.000 2.684 12 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 12 T C 1.633 176.317 174.700 -0.027 0.000 1.036 12 T CA 1.816 63.913 62.100 -0.006 0.000 1.148 12 T CB -0.388 68.476 68.868 -0.006 0.000 0.863 12 T HN 0.491 nan 8.240 nan 0.000 0.436 13 D N 0.624 121.006 120.400 -0.030 0.000 2.183 13 D HA 0.066 4.705 4.640 -0.001 0.000 0.203 13 D C 2.070 178.296 176.300 -0.123 0.000 0.969 13 D CA 0.538 54.498 54.000 -0.067 0.000 0.842 13 D CB -0.224 40.546 40.800 -0.050 0.000 0.957 13 D HN 0.375 nan 8.370 nan 0.000 0.484 14 I N 0.831 121.362 120.570 -0.067 0.000 2.252 14 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 14 I C 2.410 178.469 176.117 -0.095 0.000 1.102 14 I CA 0.931 62.188 61.300 -0.071 0.000 1.385 14 I CB -0.153 37.909 38.000 0.103 0.000 1.064 14 I HN -0.064 nan 8.210 nan 0.000 0.414 15 Q N 0.025 119.801 119.800 -0.040 0.000 2.096 15 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 15 Q C 2.185 178.141 176.000 -0.072 0.000 0.982 15 Q CA 2.127 57.911 55.803 -0.032 0.000 0.850 15 Q CB -0.289 28.439 28.738 -0.016 0.000 0.901 15 Q HN 0.471 nan 8.270 nan 0.000 0.422 16 T N 0.605 115.099 114.554 -0.101 0.000 2.777 16 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 16 T C 1.860 176.454 174.700 -0.176 0.000 1.040 16 T CA 1.162 63.194 62.100 -0.113 0.000 1.141 16 T CB -0.213 68.594 68.868 -0.102 0.000 0.868 16 T HN 0.402 nan 8.240 nan 0.000 0.444 17 A N 0.866 123.490 122.820 -0.327 0.000 1.898 17 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 17 A C 2.548 179.930 177.584 -0.336 0.000 1.181 17 A CA 1.098 52.814 52.037 -0.534 0.000 0.620 17 A CB -0.912 17.285 19.000 -1.338 0.000 0.819 17 A HN 0.346 nan 8.150 nan 0.000 0.442 18 V N 0.174 119.967 119.914 -0.201 0.000 2.407 18 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 18 V C 2.638 178.741 176.094 0.015 0.000 1.055 18 V CA 2.296 64.618 62.300 0.037 0.000 1.049 18 V CB -0.762 31.111 31.823 0.084 0.000 0.662 18 V HN 0.710 nan 8.190 nan 0.000 0.455 19 R N 0.358 120.842 120.500 -0.026 0.000 2.200 19 R HA -0.078 4.262 4.340 -0.001 0.000 0.208 19 R C 1.936 178.225 176.300 -0.019 0.000 1.033 19 R CA 1.561 57.652 56.100 -0.015 0.000 1.000 19 R CB 0.020 30.307 30.300 -0.021 0.000 0.906 19 R HN 0.652 nan 8.270 nan 0.000 0.462 20 T N -3.225 111.305 114.554 -0.039 0.000 3.043 20 T HA 0.144 4.494 4.350 -0.001 0.000 0.272 20 T C 0.122 174.810 174.700 -0.019 0.000 0.990 20 T CA -0.518 61.564 62.100 -0.031 0.000 0.897 20 T CB 0.201 69.042 68.868 -0.046 0.000 1.111 20 T HN -0.018 nan 8.240 nan 0.000 0.529 21 N N 1.997 120.691 118.700 -0.009 0.000 2.682 21 N HA 0.217 4.956 4.740 -0.001 0.000 0.252 21 N C 1.014 176.579 175.510 0.091 0.000 1.081 21 N CA 0.135 53.208 53.050 0.038 0.000 0.844 21 N CB 1.730 40.239 38.487 0.037 0.000 1.167 21 N HN 0.285 nan 8.380 nan 0.000 0.523 22 S N 0.985 116.724 115.700 0.065 0.000 2.528 22 S HA -0.096 4.373 4.470 -0.001 0.000 0.244 22 S C 1.091 175.739 174.600 0.079 0.000 0.982 22 S CA 1.137 59.376 58.200 0.065 0.000 0.953 22 S CB -0.120 63.104 63.200 0.041 0.000 0.754 22 S HN 0.453 nan 8.310 nan 0.000 0.529 23 T N 0.723 115.338 114.554 0.100 0.000 3.015 23 T HA 0.269 4.619 4.350 -0.001 0.000 0.250 23 T C 0.943 175.714 174.700 0.119 0.000 1.057 23 T CA -0.048 62.106 62.100 0.090 0.000 1.066 23 T CB -0.336 68.576 68.868 0.074 0.000 0.959 23 T HN 0.371 nan 8.240 nan 0.000 0.488 24 F N 2.860 122.817 119.950 0.011 0.000 2.027 24 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 24 F C 2.226 178.038 175.800 0.020 0.000 1.129 24 F CA 1.520 59.528 58.000 0.013 0.000 1.195 24 F CB -0.860 38.146 39.000 0.011 0.000 0.960 24 F HN -0.086 nan 8.300 nan 0.000 0.485 25 V N 0.472 120.409 119.914 0.038 0.000 2.255 25 V HA -0.374 3.745 4.120 -0.001 0.000 0.247 25 V C 2.358 178.398 176.094 -0.090 0.000 1.051 25 V CA 2.412 64.672 62.300 -0.067 0.000 1.018 25 V CB -1.046 30.810 31.823 0.056 0.000 0.641 25 V HN 0.455 nan 8.190 nan 0.000 0.445 26 Q N -0.022 119.761 119.800 -0.030 0.000 2.030 26 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 26 Q C 2.445 178.421 176.000 -0.040 0.000 0.986 26 Q CA 1.933 57.723 55.803 -0.021 0.000 0.843 26 Q CB -0.524 28.216 28.738 0.002 0.000 0.904 26 Q HN 0.671 nan 8.270 nan 0.000 0.420 27 A N 0.869 123.655 122.820 -0.056 0.000 1.940 27 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 27 A C 2.056 179.593 177.584 -0.078 0.000 1.176 27 A CA 1.340 53.345 52.037 -0.053 0.000 0.631 27 A CB -0.554 18.414 19.000 -0.052 0.000 0.814 27 A HN 0.354 nan 8.150 nan 0.000 0.446 28 L N -0.342 120.767 121.223 -0.191 0.000 2.044 28 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 28 L C 2.337 179.184 176.870 -0.038 0.000 1.075 28 L CA 1.808 56.538 54.840 -0.183 0.000 0.747 28 L CB -0.514 41.310 42.059 -0.393 0.000 0.903 28 L HN 0.120 nan 8.230 nan 0.000 0.435 29 V N 0.139 120.029 119.914 -0.040 0.000 2.343 29 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 29 V C 2.502 178.607 176.094 0.019 0.000 1.051 29 V CA 2.063 64.366 62.300 0.005 0.000 1.036 29 V CB -0.731 31.093 31.823 0.001 0.000 0.654 29 V HN 0.515 nan 8.190 nan 0.000 0.451 30 E N -0.405 119.804 120.200 0.014 0.000 2.110 30 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 30 E C 2.129 178.741 176.600 0.021 0.000 0.988 30 E CA 1.671 58.080 56.400 0.015 0.000 0.804 30 E CB -0.292 29.417 29.700 0.015 0.000 0.745 30 E HN 0.802 nan 8.360 nan 0.000 0.458 31 H N 0.489 119.540 119.070 -0.032 0.000 2.357 31 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 31 H C 1.943 177.261 175.328 -0.016 0.000 1.082 31 H CA 1.441 57.473 56.048 -0.026 0.000 1.342 31 H CB 0.042 29.782 29.762 -0.038 0.000 1.389 31 H HN -0.066 nan 8.280 nan 0.000 0.511 32 V N 0.846 120.778 119.914 0.031 0.000 2.427 32 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 32 V C 2.243 178.307 176.094 -0.049 0.000 1.051 32 V CA 1.963 64.264 62.300 0.002 0.000 1.048 32 V CB -0.374 31.493 31.823 0.073 0.000 0.666 32 V HN 0.408 nan 8.190 nan 0.000 0.456 33 K N -0.036 120.346 120.400 -0.030 0.000 2.147 33 K HA -0.242 4.078 4.320 -0.001 0.000 0.205 33 K C 2.192 178.757 176.600 -0.059 0.000 1.049 33 K CA 1.703 57.975 56.287 -0.024 0.000 0.936 33 K CB -0.114 32.381 32.500 -0.007 0.000 0.722 33 K HN 0.612 nan 8.250 nan 0.000 0.446 34 E N 1.002 121.137 120.200 -0.109 0.000 2.106 34 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 34 E C 1.413 177.928 176.600 -0.140 0.000 0.984 34 E CA 0.958 57.282 56.400 -0.128 0.000 0.806 34 E CB 0.252 29.850 29.700 -0.170 0.000 0.750 34 E HN 0.165 nan 8.360 nan 0.000 0.458 35 E N 0.182 120.270 120.200 -0.186 0.000 2.274 35 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 35 E C 2.117 178.672 176.600 -0.075 0.000 0.996 35 E CA 0.525 56.843 56.400 -0.137 0.000 0.840 35 E CB -0.501 29.117 29.700 -0.136 0.000 0.772 35 E HN 0.371 nan 8.360 nan 0.000 0.491 36 c N 1.615 120.179 118.600 -0.060 0.000 2.410 36 c HA -0.121 4.449 4.570 -0.001 0.000 0.281 36 c C 1.990 176.059 174.090 -0.036 0.000 1.318 36 c CA 0.524 56.831 56.329 -0.037 0.000 1.776 36 c CB -0.782 41.718 42.510 -0.018 0.000 1.942 36 c HN 0.373 nan 8.230 nan 0.000 0.508 37 D N 0.412 120.788 120.400 -0.041 0.000 2.265 37 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 37 D C 2.197 178.479 176.300 -0.031 0.000 0.977 37 D CA 0.856 54.837 54.000 -0.033 0.000 0.871 37 D CB -0.427 40.352 40.800 -0.035 0.000 0.925 37 D HN 0.544 nan 8.370 nan 0.000 0.485 38 R N 0.034 120.513 120.500 -0.035 0.000 2.200 38 R HA -0.037 4.303 4.340 -0.001 0.000 0.234 38 R C 2.099 178.382 176.300 -0.027 0.000 1.127 38 R CA 0.491 56.573 56.100 -0.030 0.000 0.989 38 R CB -0.164 30.117 30.300 -0.032 0.000 0.869 38 R HN 0.264 nan 8.270 nan 0.000 0.459 39 L N 0.005 121.210 121.223 -0.030 0.000 2.552 39 L HA 0.099 4.438 4.340 -0.001 0.000 0.227 39 L C 1.027 177.883 176.870 -0.023 0.000 1.146 39 L CA 0.294 55.117 54.840 -0.029 0.000 0.858 39 L CB -0.809 41.230 42.059 -0.034 0.000 0.969 39 L HN 0.365 nan 8.230 nan 0.000 0.451 40 G N 0.654 109.442 108.800 -0.021 0.000 2.829 40 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.628 40 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.628 40 G C -2.585 172.307 174.900 -0.014 0.000 1.412 40 G CA -1.004 44.086 45.100 -0.017 0.000 0.864 40 G HN 0.049 nan 8.290 nan 0.000 0.544 41 P HA 0.308 nan 4.420 nan 0.000 0.264 41 P C 1.319 178.613 177.300 -0.009 0.000 1.183 41 P CA 1.951 65.046 63.100 -0.009 0.000 0.763 41 P CB 0.585 32.280 31.700 -0.008 0.000 0.807 42 G N 3.348 112.144 108.800 -0.006 0.000 5.005 42 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.251 42 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.251 42 G C 1.119 176.015 174.900 -0.006 0.000 1.536 42 G CA 0.332 45.428 45.100 -0.005 0.000 1.060 42 G HN 0.397 nan 8.290 nan 0.000 0.683 43 M N 1.627 121.221 119.600 -0.011 0.000 2.213 43 M HA 0.153 4.633 4.480 -0.001 0.000 0.263 43 M C 3.000 179.291 176.300 -0.015 0.000 1.062 43 M CA 2.256 57.546 55.300 -0.016 0.000 1.105 43 M CB -1.700 30.886 32.600 -0.024 0.000 1.385 43 M HN 0.841 nan 8.290 nan 0.000 0.417 44 A N 0.749 123.561 122.820 -0.014 0.000 1.865 44 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 44 A C 1.887 179.470 177.584 -0.002 0.000 1.191 44 A CA 2.182 54.211 52.037 -0.012 0.000 0.623 44 A CB -0.847 18.144 19.000 -0.014 0.000 0.826 44 A HN 0.384 nan 8.150 nan 0.000 0.444 45 D N -0.307 120.094 120.400 0.002 0.000 2.264 45 D HA -0.060 4.580 4.640 -0.001 0.000 0.208 45 D C 1.760 178.075 176.300 0.024 0.000 0.966 45 D CA 0.790 54.796 54.000 0.011 0.000 0.864 45 D CB -0.264 40.541 40.800 0.008 0.000 0.933 45 D HN 0.569 nan 8.370 nan 0.000 0.499 46 I N 0.029 120.613 120.570 0.023 0.000 2.286 46 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 46 I C 2.630 178.790 176.117 0.072 0.000 1.104 46 I CA 0.440 61.765 61.300 0.041 0.000 1.397 46 I CB -0.223 37.791 38.000 0.024 0.000 1.072 46 I HN 0.129 nan 8.210 nan 0.000 0.417 47 c N 1.930 120.554 118.600 0.041 0.000 2.413 47 c HA -0.182 4.388 4.570 -0.001 0.000 0.277 47 c C 2.818 176.974 174.090 0.110 0.000 1.265 47 c CA 1.224 57.584 56.329 0.051 0.000 1.752 47 c CB -0.857 41.649 42.510 -0.008 0.000 1.998 47 c HN 0.376 nan 8.230 nan 0.000 0.489 48 K N 0.497 120.937 120.400 0.066 0.000 2.057 48 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 48 K C 1.870 178.515 176.600 0.075 0.000 1.049 48 K CA 1.751 58.073 56.287 0.059 0.000 0.931 48 K CB -0.326 32.191 32.500 0.029 0.000 0.714 48 K HN 0.564 nan 8.250 nan 0.000 0.440 49 N N 0.644 119.391 118.700 0.077 0.000 2.120 49 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 49 N C 1.744 177.306 175.510 0.087 0.000 1.024 49 N CA 1.166 54.256 53.050 0.067 0.000 0.852 49 N CB -0.547 37.976 38.487 0.061 0.000 1.003 49 N HN 0.241 nan 8.380 nan 0.000 0.424 50 Y N 1.956 122.271 120.300 0.024 0.000 2.114 50 Y HA -0.184 4.366 4.550 -0.001 0.000 0.282 50 Y C 2.171 178.115 175.900 0.074 0.000 1.165 50 Y CA 1.448 59.572 58.100 0.040 0.000 1.148 50 Y CB -0.212 38.256 38.460 0.013 0.000 0.972 50 Y HN -0.069 nan 8.280 nan 0.000 0.504 51 I N -0.633 120.048 120.570 0.186 0.000 2.286 51 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 51 I C 2.709 178.859 176.117 0.054 0.000 1.115 51 I CA 1.783 63.163 61.300 0.135 0.000 1.392 51 I CB -1.712 36.370 38.000 0.135 0.000 1.065 51 I HN 0.306 nan 8.210 nan 0.000 0.418 52 S N 0.211 115.929 115.700 0.030 0.000 2.368 52 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 52 S C 1.935 176.518 174.600 -0.028 0.000 1.030 52 S CA 1.247 59.450 58.200 0.006 0.000 0.999 52 S CB 0.026 63.230 63.200 0.008 0.000 0.844 52 S HN 0.408 nan 8.310 nan 0.000 0.459 53 Q N -0.467 119.295 119.800 -0.062 0.000 2.083 53 Q HA -0.061 4.279 4.340 -0.001 0.000 0.198 53 Q C 1.863 177.781 176.000 -0.138 0.000 0.969 53 Q CA 1.351 57.093 55.803 -0.102 0.000 0.838 53 Q CB -0.768 27.898 28.738 -0.121 0.000 0.900 53 Q HN 0.790 nan 8.270 nan 0.000 0.436 54 Y N 2.197 122.305 120.300 -0.319 0.000 2.224 54 Y HA -0.238 4.311 4.550 -0.001 0.000 0.289 54 Y C 2.556 178.378 175.900 -0.129 0.000 1.146 54 Y CA 1.789 59.718 58.100 -0.285 0.000 1.182 54 Y CB -0.166 38.064 38.460 -0.384 0.000 0.983 54 Y HN 0.209 nan 8.280 nan 0.000 0.524 55 S N -0.443 115.230 115.700 -0.046 0.000 2.382 55 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 55 S C 1.752 176.280 174.600 -0.120 0.000 1.027 55 S CA 1.412 59.577 58.200 -0.059 0.000 0.991 55 S CB -0.617 62.590 63.200 0.012 0.000 0.823 55 S HN 0.643 nan 8.310 nan 0.000 0.469 56 E N 1.326 121.459 120.200 -0.112 0.000 2.031 56 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 56 E C 2.109 178.628 176.600 -0.136 0.000 0.994 56 E CA 1.569 57.910 56.400 -0.099 0.000 0.800 56 E CB -0.389 29.263 29.700 -0.080 0.000 0.752 56 E HN 0.582 nan 8.360 nan 0.000 0.447 57 I N 0.941 121.389 120.570 -0.203 0.000 2.439 57 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 57 I C 2.519 178.474 176.117 -0.268 0.000 1.139 57 I CA 0.577 61.746 61.300 -0.219 0.000 1.438 57 I CB -0.278 37.581 38.000 -0.234 0.000 1.085 57 I HN 0.064 nan 8.210 nan 0.000 0.427 58 A N 1.135 123.707 122.820 -0.413 0.000 1.873 58 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 58 A C 2.124 179.622 177.584 -0.144 0.000 1.186 58 A CA 1.459 53.279 52.037 -0.361 0.000 0.616 58 A CB -0.588 18.134 19.000 -0.465 0.000 0.823 58 A HN 0.259 nan 8.150 nan 0.000 0.442 59 I N -0.161 120.347 120.570 -0.104 0.000 2.394 59 I HA -0.219 3.950 4.170 -0.001 0.000 0.251 59 I C 2.532 178.633 176.117 -0.028 0.000 1.136 59 I CA 1.563 62.844 61.300 -0.032 0.000 1.425 59 I CB -0.529 37.463 38.000 -0.013 0.000 1.079 59 I HN 0.488 nan 8.210 nan 0.000 0.425 60 Q N 0.294 120.060 119.800 -0.056 0.000 2.049 60 Q HA -0.205 4.135 4.340 -0.001 0.000 0.198 60 Q C 2.365 178.361 176.000 -0.006 0.000 0.971 60 Q CA 1.790 57.569 55.803 -0.041 0.000 0.833 60 Q CB -0.101 28.594 28.738 -0.071 0.000 0.896 60 Q HN 0.606 nan 8.270 nan 0.000 0.434 61 M N -1.565 118.020 119.600 -0.025 0.000 2.394 61 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 61 M C 1.935 178.259 176.300 0.040 0.000 1.073 61 M CA 1.361 56.675 55.300 0.023 0.000 1.111 61 M CB -0.134 32.456 32.600 -0.017 0.000 1.401 61 M HN 0.169 nan 8.290 nan 0.000 0.448 62 M N 0.503 120.112 119.600 0.014 0.000 2.388 62 M HA 0.090 4.570 4.480 -0.001 0.000 0.265 62 M C 2.056 178.374 176.300 0.030 0.000 1.088 62 M CA 0.994 56.306 55.300 0.020 0.000 1.134 62 M CB 0.114 32.725 32.600 0.018 0.000 1.384 62 M HN 0.537 nan 8.290 nan 0.000 0.447 63 M N -1.326 118.299 119.600 0.043 0.000 2.618 63 M HA -0.100 4.379 4.480 -0.001 0.000 0.240 63 M C 0.901 177.258 176.300 0.096 0.000 1.123 63 M CA 1.268 56.597 55.300 0.050 0.000 1.060 63 M CB -0.038 32.585 32.600 0.038 0.000 1.535 63 M HN 0.376 nan 8.290 nan 0.000 0.507 64 H N -0.734 118.326 119.070 -0.016 0.000 3.457 64 H HA 0.438 4.994 4.556 -0.001 0.000 0.255 64 H C -0.422 174.899 175.328 -0.012 0.000 1.082 64 H CA 0.111 56.150 56.048 -0.015 0.000 1.189 64 H CB 0.597 30.348 29.762 -0.019 0.000 1.511 64 H HN 0.244 nan 8.280 nan 0.000 0.527 65 M N 0.539 120.093 119.600 -0.075 0.000 2.705 65 M HA 0.333 4.813 4.480 -0.001 0.000 0.311 65 M C -0.497 175.762 176.300 -0.069 0.000 1.214 65 M CA -1.116 54.116 55.300 -0.113 0.000 0.920 65 M CB 1.988 34.567 32.600 -0.035 0.000 1.687 65 M HN -0.027 nan 8.290 nan 0.000 0.481 66 Q N 1.794 121.557 119.800 -0.063 0.000 2.259 66 Q HA 0.269 4.609 4.340 -0.001 0.000 0.246 66 Q C -1.736 174.257 176.000 -0.012 0.000 0.920 66 Q CA -1.677 54.104 55.803 -0.036 0.000 0.895 66 Q CB 0.940 29.656 28.738 -0.037 0.000 1.220 66 Q HN 0.352 nan 8.270 nan 0.000 0.439 67 P HA -0.239 nan 4.420 nan 0.000 0.216 67 P C 1.004 178.320 177.300 0.025 0.000 1.153 67 P CA 1.574 64.685 63.100 0.017 0.000 0.858 67 P CB 0.377 32.088 31.700 0.019 0.000 0.789 68 K N 0.051 120.461 120.400 0.018 0.000 2.097 68 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 68 K C 2.033 178.645 176.600 0.021 0.000 1.049 68 K CA 1.500 57.801 56.287 0.024 0.000 0.933 68 K CB -0.164 32.346 32.500 0.016 0.000 0.717 68 K HN -0.085 nan 8.250 nan 0.000 0.442 69 E N 0.633 120.837 120.200 0.007 0.000 2.106 69 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 69 E C 1.811 178.414 176.600 0.005 0.000 0.984 69 E CA 1.117 57.518 56.400 0.001 0.000 0.806 69 E CB -0.031 29.662 29.700 -0.012 0.000 0.750 69 E HN 0.337 nan 8.360 nan 0.000 0.458 70 I N -0.020 120.556 120.570 0.010 0.000 2.226 70 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 70 I C 1.951 178.077 176.117 0.015 0.000 1.100 70 I CA 0.736 62.045 61.300 0.015 0.000 1.374 70 I CB -0.226 37.790 38.000 0.026 0.000 1.057 70 I HN 0.223 nan 8.210 nan 0.000 0.413 71 c N 0.672 119.295 118.600 0.039 0.000 2.440 71 c HA -0.075 4.495 4.570 -0.001 0.000 0.278 71 c C 3.169 177.267 174.090 0.014 0.000 1.295 71 c CA 0.811 57.178 56.329 0.064 0.000 1.738 71 c CB -1.183 41.405 42.510 0.129 0.000 1.987 71 c HN 0.591 nan 8.230 nan 0.000 0.492 72 A N 0.262 123.091 122.820 0.015 0.000 1.972 72 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 72 A C 2.131 179.694 177.584 -0.035 0.000 1.169 72 A CA 1.143 53.182 52.037 0.002 0.000 0.635 72 A CB -0.624 18.381 19.000 0.009 0.000 0.810 72 A HN 0.487 nan 8.150 nan 0.000 0.446 73 L N 0.597 121.796 121.223 -0.040 0.000 2.013 73 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 73 L C 2.218 179.026 176.870 -0.103 0.000 1.073 73 L CA 2.822 57.632 54.840 -0.049 0.000 0.753 73 L CB -0.908 41.133 42.059 -0.030 0.000 0.890 73 L HN 0.477 nan 8.230 nan 0.000 0.432 74 V N -2.933 116.859 119.914 -0.203 0.000 3.499 74 V HA 0.464 4.584 4.120 -0.001 0.000 0.308 74 V C 1.368 177.167 176.094 -0.493 0.000 1.319 74 V CA 0.301 62.373 62.300 -0.381 0.000 1.194 74 V CB -0.712 30.756 31.823 -0.593 0.000 1.072 74 V HN 0.594 nan 8.190 nan 0.000 0.426 75 G N 0.357 109.015 108.800 -0.235 0.000 2.160 75 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.251 75 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.251 75 G C 0.289 175.260 174.900 0.118 0.000 1.008 75 G CA 0.752 45.806 45.100 -0.078 0.000 0.724 75 G HN 0.593 nan 8.290 nan 0.000 0.514 76 F N -0.756 119.207 119.950 0.022 0.000 2.698 76 F HA 0.246 4.773 4.527 0.001 0.000 0.295 76 F C 1.609 177.418 175.800 0.016 0.000 1.124 76 F CA -0.208 57.803 58.000 0.019 0.000 1.426 76 F CB 0.464 39.478 39.000 0.023 0.000 1.120 76 F HN 0.292 nan 8.300 nan 0.000 0.583 77 c N 0.715 119.425 118.600 0.183 0.000 2.707 77 c HA 0.401 4.970 4.570 -0.001 0.000 0.313 77 c C -0.644 173.486 174.090 0.068 0.000 1.209 77 c CA -1.040 55.353 56.329 0.105 0.000 1.635 77 c CB 1.271 43.831 42.510 0.082 0.000 2.206 77 c HN 0.459 nan 8.230 nan 0.000 0.485 78 D N 0.000 120.430 120.400 0.050 0.000 6.856 78 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 78 D CA 0.000 54.021 54.000 0.035 0.000 0.868 78 D CB 0.000 40.816 40.800 0.026 0.000 0.688 78 D HN 0.000 nan 8.370 nan 0.000 0.683