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 1t0z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKNGYAVDSS GKVAEcLFNN YcNNEcTKVY YADKGYccLL KcYcFGLADD DATA SEQUENCE KPVLDIWDST KNYcDVQIID LS 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.600 176.600 -0.001 0.000 0.000 1 K CA 0.000 56.293 56.287 0.010 0.000 0.000 1 K CB 0.000 32.514 32.500 0.024 0.000 0.000 2 K N 0.339 120.724 120.400 -0.025 0.000 2.469 2 K HA 0.491 4.810 4.320 -0.002 0.000 0.268 2 K C -1.140 175.380 176.600 -0.133 0.000 1.027 2 K CA -0.998 55.255 56.287 -0.057 0.000 0.893 2 K CB 1.835 34.297 32.500 -0.063 0.000 1.460 2 K HN 0.572 nan 8.250 nan 0.000 0.449 3 N N -1.202 117.371 118.700 -0.212 0.000 2.362 3 N HA 0.736 5.475 4.740 -0.002 0.000 0.299 3 N C -1.007 174.116 175.510 -0.645 0.000 1.170 3 N CA -0.722 52.030 53.050 -0.497 0.000 0.825 3 N CB 2.019 40.221 38.487 -0.475 0.000 1.299 3 N HN 0.881 nan 8.380 nan 0.000 0.502 4 G N 0.099 108.142 108.800 -1.261 0.000 2.352 4 G HA2 0.054 4.013 3.960 -0.002 0.000 0.302 4 G HA3 0.054 4.013 3.960 -0.002 0.000 0.302 4 G C -2.158 172.210 174.900 -0.886 0.000 1.370 4 G CA -0.938 43.555 45.100 -1.012 0.000 0.918 4 G HN 0.380 nan 8.290 nan 0.000 0.610 5 Y N 1.209 121.323 120.300 -0.310 0.000 2.539 5 Y HA 0.507 5.056 4.550 -0.002 0.000 0.352 5 Y C 1.218 176.944 175.900 -0.290 0.000 1.004 5 Y CA 0.440 58.411 58.100 -0.216 0.000 1.278 5 Y CB 0.952 39.366 38.460 -0.077 0.000 1.136 5 Y HN 0.800 nan 8.280 nan 0.000 0.528 6 A N 4.072 126.714 122.820 -0.295 0.000 2.454 6 A HA 0.495 4.813 4.320 -0.002 0.000 0.260 6 A C 0.037 177.337 177.584 -0.473 0.000 1.106 6 A CA -0.509 51.181 52.037 -0.577 0.000 0.780 6 A CB -0.378 17.877 19.000 -1.242 0.000 1.044 6 A HN 0.676 nan 8.150 nan 0.000 0.498 7 V N 1.164 120.894 119.914 -0.306 0.000 2.732 7 V HA 0.681 4.799 4.120 -0.002 0.000 0.310 7 V C -0.047 176.027 176.094 -0.033 0.000 1.053 7 V CA -0.790 61.434 62.300 -0.126 0.000 0.957 7 V CB 1.442 33.226 31.823 -0.065 0.000 1.018 7 V HN 0.920 nan 8.190 nan 0.000 0.452 8 D N 2.033 122.478 120.400 0.075 0.000 2.440 8 D HA 0.218 4.857 4.640 -0.002 0.000 0.269 8 D C 1.476 177.818 176.300 0.071 0.000 1.249 8 D CA 0.172 54.254 54.000 0.138 0.000 1.055 8 D CB 0.138 41.011 40.800 0.121 0.000 1.104 8 D HN 0.677 nan 8.370 nan 0.000 0.561 9 S N -1.031 114.707 115.700 0.063 0.000 2.400 9 S HA -0.179 4.290 4.470 -0.002 0.000 0.232 9 S C 1.612 176.227 174.600 0.025 0.000 1.025 9 S CA 1.061 59.285 58.200 0.039 0.000 0.993 9 S CB -0.788 62.431 63.200 0.033 0.000 0.808 9 S HN 0.415 nan 8.310 nan 0.000 0.478 10 S N 0.887 116.602 115.700 0.024 0.000 2.593 10 S HA 0.450 4.918 4.470 -0.002 0.000 0.217 10 S C 1.242 175.846 174.600 0.006 0.000 0.966 10 S CA 0.228 58.436 58.200 0.013 0.000 0.914 10 S CB -0.223 62.984 63.200 0.013 0.000 0.776 10 S HN 1.076 nan 8.310 nan 0.000 0.523 11 G N 2.455 111.259 108.800 0.006 0.000 2.272 11 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.280 11 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.280 11 G C -0.431 174.460 174.900 -0.016 0.000 1.067 11 G CA -0.222 44.873 45.100 -0.008 0.000 0.902 11 G HN 0.297 nan 8.290 nan 0.000 0.500 12 K N 0.159 120.557 120.400 -0.004 0.000 2.323 12 K HA 0.602 4.921 4.320 -0.002 0.000 0.259 12 K C 0.425 177.023 176.600 -0.003 0.000 0.947 12 K CA -0.771 55.512 56.287 -0.008 0.000 0.819 12 K CB 2.396 34.901 32.500 0.008 0.000 1.109 12 K HN 0.114 nan 8.250 nan 0.000 0.429 13 V N 1.498 121.392 119.914 -0.033 0.000 2.834 13 V HA 0.331 4.449 4.120 -0.002 0.000 0.301 13 V C 0.565 176.672 176.094 0.022 0.000 1.066 13 V CA -0.929 61.354 62.300 -0.028 0.000 1.052 13 V CB 1.385 33.141 31.823 -0.113 0.000 1.021 13 V HN 0.827 nan 8.190 nan 0.000 0.480 14 A N 2.916 125.785 122.820 0.081 0.000 2.320 14 A HA 0.464 4.783 4.320 -0.002 0.000 0.287 14 A C 0.107 177.764 177.584 0.122 0.000 1.181 14 A CA -0.414 51.710 52.037 0.144 0.000 0.831 14 A CB -0.052 19.085 19.000 0.229 0.000 1.102 14 A HN 0.894 nan 8.150 nan 0.000 0.513 15 E N 0.165 120.419 120.200 0.090 0.000 2.318 15 E HA 0.521 4.870 4.350 -0.002 0.000 0.265 15 E C -0.232 176.416 176.600 0.079 0.000 1.069 15 E CA -0.173 56.252 56.400 0.041 0.000 0.893 15 E CB 1.119 30.814 29.700 -0.007 0.000 1.076 15 E HN 0.920 nan 8.360 nan 0.000 0.414 16 c N -0.254 118.374 118.600 0.046 0.000 3.306 16 c HA 0.505 5.074 4.570 -0.002 0.000 0.335 16 c C -0.120 173.968 174.090 -0.003 0.000 1.382 16 c CA -0.788 55.578 56.329 0.062 0.000 1.254 16 c CB 0.101 42.728 42.510 0.194 0.000 1.555 16 c HN 0.775 nan 8.230 nan 0.000 0.463 17 L N -0.848 120.371 121.223 -0.007 0.000 2.806 17 L HA 0.642 4.981 4.340 -0.002 0.000 0.242 17 L C -0.368 176.228 176.870 -0.458 0.000 1.068 17 L CA 0.797 55.502 54.840 -0.225 0.000 0.923 17 L CB 0.228 42.162 42.059 -0.208 0.000 1.364 17 L HN 0.752 nan 8.230 nan 0.000 0.511 18 F N -0.660 119.329 119.950 0.066 0.000 2.561 18 F HA 0.397 4.922 4.527 -0.003 0.000 0.321 18 F C 1.379 177.274 175.800 0.158 0.000 1.065 18 F CA -0.841 57.220 58.000 0.101 0.000 0.934 18 F CB 0.888 39.939 39.000 0.086 0.000 1.215 18 F HN -0.238 nan 8.300 nan 0.000 0.471 19 N N 0.887 119.789 118.700 0.336 0.000 2.106 19 N HA -0.197 4.542 4.740 -0.002 0.000 0.188 19 N C 1.680 177.354 175.510 0.274 0.000 1.029 19 N CA 1.043 54.274 53.050 0.302 0.000 0.848 19 N CB -0.424 38.241 38.487 0.297 0.000 1.007 19 N HN 0.642 nan 8.380 nan 0.000 0.423 20 N N 0.668 119.518 118.700 0.251 0.000 2.094 20 N HA -0.241 4.498 4.740 -0.002 0.000 0.191 20 N C 1.758 177.382 175.510 0.190 0.000 1.023 20 N CA 1.072 54.232 53.050 0.183 0.000 0.857 20 N CB -0.306 38.266 38.487 0.141 0.000 1.013 20 N HN 0.279 nan 8.380 nan 0.000 0.426 21 Y N 1.381 121.760 120.300 0.131 0.000 2.165 21 Y HA -0.204 4.344 4.550 -0.003 0.000 0.286 21 Y C 2.700 178.667 175.900 0.110 0.000 1.155 21 Y CA 1.597 59.761 58.100 0.107 0.000 1.164 21 Y CB -0.709 37.826 38.460 0.124 0.000 0.978 21 Y HN 0.185 nan 8.280 nan 0.000 0.513 22 c N 0.511 119.193 118.600 0.137 0.000 2.457 22 c HA -0.148 4.421 4.570 -0.002 0.000 0.278 22 c C 2.743 176.864 174.090 0.051 0.000 1.309 22 c CA 1.285 57.656 56.329 0.070 0.000 1.735 22 c CB -1.487 41.138 42.510 0.191 0.000 1.992 22 c HN 0.697 nan 8.230 nan 0.000 0.493 23 N N 1.069 119.828 118.700 0.100 0.000 2.166 23 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 23 N C 1.347 176.871 175.510 0.023 0.000 1.019 23 N CA 1.312 54.418 53.050 0.092 0.000 0.856 23 N CB -0.352 38.196 38.487 0.102 0.000 0.993 23 N HN 0.656 nan 8.380 nan 0.000 0.426 24 N N 0.029 118.708 118.700 -0.036 0.000 2.171 24 N HA -0.083 4.656 4.740 -0.002 0.000 0.184 24 N C 1.435 176.863 175.510 -0.137 0.000 1.021 24 N CA 0.594 53.595 53.050 -0.081 0.000 0.854 24 N CB 0.119 38.547 38.487 -0.099 0.000 0.994 24 N HN 0.239 nan 8.380 nan 0.000 0.426 25 E N 0.866 120.935 120.200 -0.219 0.000 2.017 25 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 25 E C 2.267 178.835 176.600 -0.054 0.000 0.997 25 E CA 0.752 57.033 56.400 -0.198 0.000 0.804 25 E CB -0.585 28.989 29.700 -0.209 0.000 0.757 25 E HN 0.391 nan 8.360 nan 0.000 0.448 26 c N 0.740 119.369 118.600 0.048 0.000 2.398 26 c HA -0.177 4.392 4.570 -0.002 0.000 0.276 26 c C 3.065 177.195 174.090 0.067 0.000 1.222 26 c CA 1.950 58.353 56.329 0.123 0.000 1.746 26 c CB -1.345 41.228 42.510 0.105 0.000 2.039 26 c HN 0.647 nan 8.230 nan 0.000 0.470 27 T N -1.068 113.503 114.554 0.028 0.000 2.894 27 T HA -0.050 4.299 4.350 -0.002 0.000 0.258 27 T C 1.665 176.360 174.700 -0.008 0.000 1.043 27 T CA 1.045 63.169 62.100 0.040 0.000 1.141 27 T CB -0.254 68.644 68.868 0.050 0.000 0.873 27 T HN 0.557 nan 8.240 nan 0.000 0.449 28 K N 0.594 120.943 120.400 -0.084 0.000 2.076 28 K HA 0.151 4.469 4.320 -0.002 0.000 0.204 28 K C 2.309 178.682 176.600 -0.379 0.000 1.051 28 K CA 0.953 57.162 56.287 -0.130 0.000 0.949 28 K CB -0.094 32.343 32.500 -0.104 0.000 0.726 28 K HN 0.189 nan 8.250 nan 0.000 0.443 29 V N -0.205 119.415 119.914 -0.490 0.000 2.825 29 V HA -0.093 4.025 4.120 -0.002 0.000 0.246 29 V C 0.994 176.408 176.094 -1.134 0.000 1.068 29 V CA 1.185 63.004 62.300 -0.803 0.000 1.088 29 V CB -0.215 31.098 31.823 -0.850 0.000 0.733 29 V HN 0.211 nan 8.190 nan 0.000 0.468 30 Y N -2.116 117.908 120.300 -0.459 0.000 2.481 30 Y HA 0.369 4.918 4.550 -0.003 0.000 0.247 30 Y C 0.473 176.249 175.900 -0.208 0.000 1.151 30 Y CA -1.566 56.330 58.100 -0.340 0.000 1.238 30 Y CB -0.464 37.898 38.460 -0.162 0.000 1.179 30 Y HN 0.220 nan 8.280 nan 0.000 0.524 31 Y N -1.237 119.102 120.300 0.066 0.000 3.491 31 Y HA -0.277 4.272 4.550 -0.003 0.000 0.215 31 Y C 1.009 176.943 175.900 0.056 0.000 1.219 31 Y CA -0.270 57.856 58.100 0.043 0.000 1.485 31 Y CB -1.741 36.736 38.460 0.028 0.000 1.450 31 Y HN 0.201 nan 8.280 nan 0.000 0.603 32 A N 0.004 122.921 122.820 0.163 0.000 2.246 32 A HA 0.387 4.706 4.320 -0.002 0.000 0.291 32 A C 0.896 178.550 177.584 0.116 0.000 1.103 32 A CA 0.141 52.252 52.037 0.122 0.000 0.844 32 A CB 0.398 19.452 19.000 0.090 0.000 1.136 32 A HN 0.258 nan 8.150 nan 0.000 0.500 33 D N -0.594 119.873 120.400 0.111 0.000 2.162 33 D HA 0.103 4.742 4.640 -0.002 0.000 0.203 33 D C 0.598 176.952 176.300 0.090 0.000 0.967 33 D CA 1.945 56.000 54.000 0.091 0.000 0.840 33 D CB 0.099 40.948 40.800 0.081 0.000 0.972 33 D HN 0.643 nan 8.370 nan 0.000 0.482 34 K N -2.518 117.964 120.400 0.138 0.000 2.755 34 K HA 0.622 4.941 4.320 -0.002 0.000 0.294 34 K C -0.981 175.784 176.600 0.275 0.000 1.060 34 K CA -1.205 55.168 56.287 0.144 0.000 0.845 34 K CB 1.090 33.623 32.500 0.056 0.000 1.539 34 K HN -0.015 nan 8.250 nan 0.000 0.379 35 G N -0.266 108.714 108.800 0.299 0.000 2.547 35 G HA2 0.553 4.512 3.960 -0.002 0.000 0.291 35 G HA3 0.553 4.512 3.960 -0.002 0.000 0.291 35 G C -2.166 173.019 174.900 0.475 0.000 1.471 35 G CA -0.325 45.042 45.100 0.445 0.000 0.798 35 G HN 0.977 nan 8.290 nan 0.000 0.504 36 Y N -1.944 118.523 120.300 0.277 0.000 2.829 36 Y HA 0.751 5.301 4.550 -0.001 0.000 0.322 36 Y C -0.650 175.381 175.900 0.218 0.000 1.357 36 Y CA -2.404 55.824 58.100 0.214 0.000 1.081 36 Y CB 1.013 39.581 38.460 0.180 0.000 1.339 36 Y HN 0.860 nan 8.280 nan 0.000 0.469 37 c N 2.822 121.372 118.600 -0.082 0.000 2.192 37 c HA 0.549 5.118 4.570 -0.002 0.000 0.337 37 c C 0.071 173.906 174.090 -0.425 0.000 1.103 37 c CA -0.674 55.563 56.329 -0.153 0.000 1.581 37 c CB -2.175 40.348 42.510 0.022 0.000 2.070 37 c HN 0.759 nan 8.230 nan 0.000 0.485 38 c N 7.981 126.289 118.600 -0.487 0.000 2.239 38 c HA 0.488 5.057 4.570 -0.002 0.000 0.325 38 c C 0.811 174.898 174.090 -0.004 0.000 1.231 38 c CA -0.427 55.664 56.329 -0.396 0.000 1.652 38 c CB -1.706 40.448 42.510 -0.594 0.000 2.284 38 c HN 1.025 nan 8.230 nan 0.000 0.499 39 L N 7.122 128.363 121.223 0.031 0.000 3.677 39 L HA -0.243 4.096 4.340 -0.002 0.000 0.464 39 L C 0.868 177.725 176.870 -0.021 0.000 1.278 39 L CA 0.293 55.157 54.840 0.040 0.000 0.806 39 L CB -1.555 40.547 42.059 0.071 0.000 1.610 39 L HN 0.947 nan 8.230 nan 0.000 0.867 40 L N -3.057 118.147 121.223 -0.032 0.000 4.232 40 L HA -0.274 4.065 4.340 -0.002 0.000 0.415 40 L C 0.516 177.364 176.870 -0.037 0.000 1.168 40 L CA 1.165 55.978 54.840 -0.045 0.000 0.966 40 L CB -1.616 40.405 42.059 -0.064 0.000 2.052 40 L HN 0.557 nan 8.230 nan 0.000 0.887 41 K N -0.734 119.672 120.400 0.009 0.000 2.498 41 K HA 0.517 4.836 4.320 -0.002 0.000 0.254 41 K C -0.533 176.213 176.600 0.243 0.000 0.933 41 K CA -0.836 55.471 56.287 0.034 0.000 0.806 41 K CB 2.364 34.678 32.500 -0.310 0.000 1.301 41 K HN -0.025 nan 8.250 nan 0.000 0.432 42 c N 2.735 121.475 118.600 0.232 0.000 2.657 42 c HA 0.096 4.664 4.570 -0.002 0.000 0.404 42 c C -0.192 174.051 174.090 0.255 0.000 1.369 42 c CA -0.204 56.255 56.329 0.217 0.000 1.665 42 c CB -1.678 40.934 42.510 0.171 0.000 2.453 42 c HN 0.578 nan 8.230 nan 0.000 0.599 43 Y N 3.114 123.372 120.300 -0.071 0.000 2.328 43 Y HA 0.480 5.028 4.550 -0.003 0.000 0.337 43 Y C 0.181 175.985 175.900 -0.160 0.000 1.008 43 Y CA -0.467 57.429 58.100 -0.339 0.000 1.129 43 Y CB 0.532 38.646 38.460 -0.577 0.000 1.185 43 Y HN 0.752 nan 8.280 nan 0.000 0.476 44 c N 6.694 124.936 118.600 -0.597 0.000 2.376 44 c HA 0.524 5.093 4.570 -0.002 0.000 0.335 44 c C -0.718 173.041 174.090 -0.552 0.000 1.229 44 c CA -0.927 55.200 56.329 -0.337 0.000 1.867 44 c CB -0.394 41.982 42.510 -0.223 0.000 2.319 44 c HN 0.709 nan 8.230 nan 0.000 0.515 45 F N 1.261 121.140 119.950 -0.118 0.000 2.436 45 F HA 0.589 5.116 4.527 0.001 0.000 0.340 45 F C 1.047 176.819 175.800 -0.047 0.000 1.113 45 F CA 0.553 58.509 58.000 -0.073 0.000 1.022 45 F CB 1.266 40.271 39.000 0.009 0.000 1.128 45 F HN 0.945 nan 8.300 nan 0.000 0.466 46 G N 3.183 112.037 108.800 0.090 0.000 2.204 46 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 46 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 46 G C -0.452 174.470 174.900 0.036 0.000 1.062 46 G CA -0.619 44.522 45.100 0.069 0.000 0.798 46 G HN 0.576 nan 8.290 nan 0.000 0.496 47 L N 0.033 121.245 121.223 -0.018 0.000 2.439 47 L HA 0.676 5.015 4.340 -0.002 0.000 0.261 47 L C 1.332 178.207 176.870 0.009 0.000 1.153 47 L CA -0.333 54.503 54.840 -0.008 0.000 0.808 47 L CB 0.929 42.940 42.059 -0.079 0.000 1.126 47 L HN 0.423 nan 8.230 nan 0.000 0.460 48 A N 0.585 123.426 122.820 0.035 0.000 2.407 48 A HA 0.106 4.425 4.320 -0.002 0.000 0.248 48 A C 0.642 178.232 177.584 0.009 0.000 1.082 48 A CA -0.504 51.551 52.037 0.030 0.000 0.785 48 A CB 0.153 19.182 19.000 0.049 0.000 1.020 48 A HN 0.850 nan 8.150 nan 0.000 0.489 49 D N 1.028 121.431 120.400 0.005 0.000 2.172 49 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 49 D C 0.942 177.240 176.300 -0.003 0.000 0.999 49 D CA 2.074 56.072 54.000 -0.003 0.000 0.856 49 D CB -0.132 40.669 40.800 0.002 0.000 0.934 49 D HN 0.780 nan 8.370 nan 0.000 0.453 50 D N -0.306 120.099 120.400 0.007 0.000 2.319 50 D HA -0.048 4.590 4.640 -0.002 0.000 0.230 50 D C 0.168 176.474 176.300 0.010 0.000 1.094 50 D CA -0.016 53.989 54.000 0.009 0.000 0.856 50 D CB -0.114 40.696 40.800 0.016 0.000 0.915 50 D HN -0.119 nan 8.370 nan 0.000 0.517 51 K N 1.682 122.084 120.400 0.003 0.000 2.276 51 K HA 0.286 4.605 4.320 -0.002 0.000 0.283 51 K C -2.467 174.108 176.600 -0.042 0.000 1.044 51 K CA -1.874 54.410 56.287 -0.004 0.000 0.944 51 K CB 0.885 33.378 32.500 -0.012 0.000 1.012 51 K HN 0.072 nan 8.250 nan 0.000 0.472 52 P HA 0.040 nan 4.420 nan 0.000 0.271 52 P C -0.668 176.567 177.300 -0.108 0.000 1.220 52 P CA -0.338 62.729 63.100 -0.055 0.000 0.768 52 P CB 0.720 32.401 31.700 -0.031 0.000 0.848 53 V N 1.689 121.553 119.914 -0.085 0.000 2.914 53 V HA 0.508 4.627 4.120 -0.002 0.000 0.314 53 V C -0.200 175.876 176.094 -0.030 0.000 1.084 53 V CA -1.418 60.828 62.300 -0.091 0.000 0.963 53 V CB 1.716 33.474 31.823 -0.109 0.000 1.025 53 V HN 0.238 nan 8.190 nan 0.000 0.432 54 L N 1.821 123.053 121.223 0.014 0.000 2.483 54 L HA 0.395 4.734 4.340 -0.002 0.000 0.275 54 L C 0.239 177.136 176.870 0.044 0.000 1.220 54 L CA 0.798 55.652 54.840 0.024 0.000 0.833 54 L CB 0.241 42.315 42.059 0.025 0.000 1.102 54 L HN 0.957 nan 8.230 nan 0.000 0.490 55 D N 4.021 124.433 120.400 0.020 0.000 2.365 55 D HA 0.331 4.969 4.640 -0.002 0.000 0.237 55 D C -0.489 175.830 176.300 0.033 0.000 1.190 55 D CA -0.015 54.007 54.000 0.036 0.000 0.867 55 D CB 0.041 40.858 40.800 0.030 0.000 1.050 55 D HN 0.443 nan 8.370 nan 0.000 0.491 56 I N -0.767 119.846 120.570 0.071 0.000 3.002 56 I HA 0.576 4.745 4.170 -0.002 0.000 0.310 56 I C -0.245 175.972 176.117 0.168 0.000 1.087 56 I CA -1.167 60.155 61.300 0.037 0.000 1.017 56 I CB 1.434 39.492 38.000 0.097 0.000 1.226 56 I HN 0.045 nan 8.210 nan 0.000 0.443 57 W N 2.044 123.381 121.300 0.062 0.000 2.123 57 W HA 0.153 4.812 4.660 -0.002 0.000 0.351 57 W C 1.113 177.663 176.519 0.052 0.000 1.292 57 W CA -0.270 57.102 57.345 0.044 0.000 1.263 57 W CB -0.296 29.183 29.460 0.031 0.000 1.165 57 W HN 0.646 nan 8.180 nan 0.000 0.590 58 D N 0.390 120.961 120.400 0.284 0.000 2.264 58 D HA -0.152 4.487 4.640 -0.002 0.000 0.208 58 D C 1.990 178.394 176.300 0.174 0.000 0.966 58 D CA 1.710 55.815 54.000 0.175 0.000 0.864 58 D CB -0.068 40.800 40.800 0.113 0.000 0.933 58 D HN 0.297 nan 8.370 nan 0.000 0.499 59 S N 0.019 115.854 115.700 0.224 0.000 2.414 59 S HA -0.073 4.395 4.470 -0.002 0.000 0.227 59 S C 2.072 176.809 174.600 0.228 0.000 1.022 59 S CA 0.782 59.102 58.200 0.200 0.000 0.958 59 S CB -0.317 62.994 63.200 0.186 0.000 0.797 59 S HN 0.023 nan 8.310 nan 0.000 0.493 60 T N 2.460 117.172 114.554 0.263 0.000 2.708 60 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 60 T C 1.755 176.525 174.700 0.117 0.000 1.037 60 T CA 1.640 63.853 62.100 0.188 0.000 1.146 60 T CB -0.330 68.593 68.868 0.093 0.000 0.865 60 T HN 0.551 nan 8.240 nan 0.000 0.435 61 K N 1.062 121.527 120.400 0.107 0.000 2.063 61 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 61 K C 2.063 178.676 176.600 0.022 0.000 1.048 61 K CA 1.623 57.939 56.287 0.049 0.000 0.928 61 K CB -0.205 32.360 32.500 0.109 0.000 0.713 61 K HN 0.398 nan 8.250 nan 0.000 0.442 62 N N -0.749 118.003 118.700 0.087 0.000 2.084 62 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 62 N C 1.787 177.346 175.510 0.082 0.000 1.030 62 N CA 1.227 54.330 53.050 0.088 0.000 0.849 62 N CB -0.249 38.304 38.487 0.110 0.000 1.012 62 N HN 0.187 nan 8.380 nan 0.000 0.423 63 Y N 1.791 122.089 120.300 -0.004 0.000 2.081 63 Y HA -0.304 4.245 4.550 -0.001 0.000 0.280 63 Y C 2.334 178.208 175.900 -0.044 0.000 1.163 63 Y CA 1.144 59.239 58.100 -0.009 0.000 1.135 63 Y CB -0.726 37.733 38.460 -0.001 0.000 0.970 63 Y HN 0.138 nan 8.280 nan 0.000 0.498 64 c N 0.247 118.663 118.600 -0.306 0.000 2.446 64 c HA -0.137 4.432 4.570 -0.002 0.000 0.277 64 c C 2.441 176.396 174.090 -0.226 0.000 1.275 64 c CA 0.964 56.974 56.329 -0.530 0.000 1.727 64 c CB -1.048 40.646 42.510 -1.360 0.000 2.010 64 c HN 0.571 nan 8.230 nan 0.000 0.486 65 D N 1.166 121.494 120.400 -0.119 0.000 2.149 65 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 65 D C 2.162 178.572 176.300 0.184 0.000 0.990 65 D CA 1.732 55.840 54.000 0.180 0.000 0.839 65 D CB -0.467 40.420 40.800 0.146 0.000 0.948 65 D HN 0.490 nan 8.370 nan 0.000 0.460 66 V N -0.111 119.823 119.914 0.033 0.000 3.330 66 V HA -0.184 3.935 4.120 -0.002 0.000 0.273 66 V C 2.093 178.144 176.094 -0.072 0.000 1.179 66 V CA 1.211 63.504 62.300 -0.011 0.000 1.174 66 V CB -0.611 31.195 31.823 -0.027 0.000 0.794 66 V HN -0.040 nan 8.190 nan 0.000 0.527 67 Q N 2.441 122.187 119.800 -0.090 0.000 2.050 67 Q HA -0.165 4.173 4.340 -0.002 0.000 0.202 67 Q C 1.981 177.791 176.000 -0.318 0.000 0.980 67 Q CA 2.872 58.510 55.803 -0.275 0.000 0.840 67 Q CB -0.695 27.688 28.738 -0.591 0.000 0.898 67 Q HN 0.856 nan 8.270 nan 0.000 0.424 68 I N -1.504 118.867 120.570 -0.332 0.000 2.335 68 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 68 I C 0.315 176.312 176.117 -0.200 0.000 1.129 68 I CA -0.030 61.048 61.300 -0.371 0.000 1.402 68 I CB -0.715 37.041 38.000 -0.405 0.000 1.069 68 I HN 0.002 nan 8.210 nan 0.000 0.424 69 I N 3.250 123.746 120.570 -0.123 0.000 2.906 69 I HA -0.135 4.034 4.170 -0.002 0.000 0.301 69 I C 0.201 176.266 176.117 -0.087 0.000 1.221 69 I CA 0.854 62.106 61.300 -0.079 0.000 1.435 69 I CB -0.645 37.327 38.000 -0.046 0.000 1.345 69 I HN 0.210 nan 8.210 nan 0.000 0.558 70 D N 6.431 126.789 120.400 -0.071 0.000 2.373 70 D HA 0.231 4.870 4.640 -0.002 0.000 0.227 70 D C 0.835 177.109 176.300 -0.042 0.000 1.091 70 D CA -0.308 53.654 54.000 -0.063 0.000 0.840 70 D CB 0.805 41.569 40.800 -0.061 0.000 1.060 70 D HN 0.423 nan 8.370 nan 0.000 0.502 71 L N 2.098 123.298 121.223 -0.038 0.000 2.275 71 L HA -0.041 4.298 4.340 -0.002 0.000 0.215 71 L C 1.356 178.214 176.870 -0.021 0.000 1.119 71 L CA 0.468 55.293 54.840 -0.025 0.000 0.790 71 L CB -0.590 41.456 42.059 -0.021 0.000 0.919 71 L HN 0.343 nan 8.230 nan 0.000 0.443 72 S N 0.000 115.685 115.700 -0.025 0.000 2.498 72 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 72 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 72 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517