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 2xj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNCPLEDI FQWQPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.429 176.300 0.216 0.000 1.140 1 M CA 0.000 55.407 55.300 0.177 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 I N 3.973 124.664 120.570 0.202 0.000 2.404 2 I HA 0.471 4.636 4.170 -0.008 0.000 0.293 2 I C -0.453 175.759 176.117 0.157 0.000 0.992 2 I CA -0.759 60.672 61.300 0.218 0.000 1.149 2 I CB 1.891 40.040 38.000 0.248 0.000 1.315 2 I HN 0.552 nan 8.210 nan 0.000 0.446 3 I N 5.759 126.406 120.570 0.128 0.000 2.353 3 I HA 0.243 4.409 4.170 -0.008 0.000 0.293 3 I C -0.281 175.891 176.117 0.092 0.000 0.992 3 I CA -0.396 60.955 61.300 0.084 0.000 1.268 3 I CB 1.349 39.370 38.000 0.036 0.000 1.387 3 I HN 0.670 nan 8.210 nan 0.000 0.478 4 N N 4.366 123.100 118.700 0.056 0.000 2.292 4 N HA 0.355 5.090 4.740 -0.008 0.000 0.303 4 N C -0.743 174.707 175.510 -0.100 0.000 1.140 4 N CA -0.803 52.215 53.050 -0.053 0.000 0.788 4 N CB 1.203 39.678 38.487 -0.019 0.000 1.361 4 N HN 0.335 nan 8.380 nan 0.000 0.489 5 N N 1.034 119.617 118.700 -0.195 0.000 2.338 5 N HA 0.076 4.811 4.740 -0.008 0.000 0.251 5 N C 0.478 175.895 175.510 -0.155 0.000 1.199 5 N CA -0.145 52.823 53.050 -0.137 0.000 0.879 5 N CB 0.268 38.687 38.487 -0.112 0.000 1.159 5 N HN 0.521 nan 8.380 nan 0.000 0.514 6 L N 1.608 122.715 121.223 -0.193 0.000 2.046 6 L HA -0.076 4.259 4.340 -0.008 0.000 0.208 6 L C 2.278 179.110 176.870 -0.063 0.000 1.077 6 L CA 1.923 56.676 54.840 -0.144 0.000 0.747 6 L CB -0.304 41.693 42.059 -0.104 0.000 0.896 6 L HN 0.049 nan 8.230 nan 0.000 0.432 7 K N -0.637 119.737 120.400 -0.043 0.000 2.026 7 K HA -0.179 4.136 4.320 -0.008 0.000 0.208 7 K C 2.114 178.698 176.600 -0.026 0.000 1.048 7 K CA 1.921 58.194 56.287 -0.023 0.000 0.929 7 K CB -0.279 32.211 32.500 -0.018 0.000 0.713 7 K HN 0.420 nan 8.250 nan 0.000 0.439 8 L N 0.775 121.977 121.223 -0.034 0.000 2.083 8 L HA -0.166 4.169 4.340 -0.008 0.000 0.209 8 L C 2.449 179.302 176.870 -0.028 0.000 1.083 8 L CA 1.013 55.836 54.840 -0.029 0.000 0.752 8 L CB -0.321 41.720 42.059 -0.031 0.000 0.899 8 L HN 0.251 nan 8.230 nan 0.000 0.433 9 I N -0.597 119.950 120.570 -0.039 0.000 2.252 9 I HA -0.273 3.892 4.170 -0.008 0.000 0.245 9 I C 2.854 178.961 176.117 -0.017 0.000 1.102 9 I CA 1.043 62.324 61.300 -0.032 0.000 1.385 9 I CB -0.325 37.646 38.000 -0.048 0.000 1.064 9 I HN 0.228 nan 8.210 nan 0.000 0.414 10 R N 1.275 121.766 120.500 -0.015 0.000 2.073 10 R HA -0.201 4.134 4.340 -0.008 0.000 0.234 10 R C 2.092 178.390 176.300 -0.002 0.000 1.134 10 R CA 1.809 57.908 56.100 -0.002 0.000 0.952 10 R CB -0.125 30.177 30.300 0.003 0.000 0.850 10 R HN 0.398 nan 8.270 nan 0.000 0.433 11 E N 0.228 120.425 120.200 -0.006 0.000 2.106 11 E HA -0.183 4.163 4.350 -0.008 0.000 0.192 11 E C 1.981 178.578 176.600 -0.005 0.000 0.984 11 E CA 0.732 57.129 56.400 -0.005 0.000 0.806 11 E CB -0.041 29.655 29.700 -0.008 0.000 0.750 11 E HN 0.198 nan 8.360 nan 0.000 0.458 12 K N 1.816 122.211 120.400 -0.008 0.000 2.103 12 K HA -0.185 4.130 4.320 -0.008 0.000 0.207 12 K C 1.423 178.021 176.600 -0.003 0.000 1.048 12 K CA 1.328 57.611 56.287 -0.007 0.000 0.930 12 K CB 0.012 32.507 32.500 -0.010 0.000 0.716 12 K HN -0.020 nan 8.250 nan 0.000 0.444 13 K N 0.684 121.083 120.400 -0.001 0.000 2.487 13 K HA 0.023 4.338 4.320 -0.008 0.000 0.192 13 K C -0.133 176.469 176.600 0.003 0.000 1.027 13 K CA 0.055 56.344 56.287 0.003 0.000 1.054 13 K CB 0.258 32.763 32.500 0.008 0.000 0.824 13 K HN 0.044 nan 8.250 nan 0.000 0.510 14 K N 0.214 120.615 120.400 0.001 0.000 3.129 14 K HA -0.193 4.123 4.320 -0.008 0.000 0.273 14 K C -0.577 176.024 176.600 0.002 0.000 1.123 14 K CA 0.824 57.111 56.287 0.001 0.000 0.800 14 K CB -2.422 30.078 32.500 0.001 0.000 1.238 14 K HN 0.288 nan 8.250 nan 0.000 0.492 15 I N 1.784 122.356 120.570 0.003 0.000 2.315 15 I HA 0.056 4.221 4.170 -0.008 0.000 0.291 15 I C 1.253 177.372 176.117 0.003 0.000 1.006 15 I CA -0.447 60.855 61.300 0.004 0.000 1.265 15 I CB 1.371 39.376 38.000 0.008 0.000 1.387 15 I HN 0.197 nan 8.210 nan 0.000 0.475 16 S N 4.617 120.318 115.700 0.002 0.000 2.624 16 S HA 0.193 4.658 4.470 -0.008 0.000 0.263 16 S C 0.774 175.378 174.600 0.006 0.000 1.287 16 S CA -0.522 57.680 58.200 0.003 0.000 0.990 16 S CB 1.260 64.460 63.200 0.001 0.000 0.950 16 S HN 0.674 nan 8.310 nan 0.000 0.561 17 Q N 0.776 120.581 119.800 0.008 0.000 2.084 17 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 17 Q C 2.558 178.566 176.000 0.013 0.000 0.978 17 Q CA 1.769 57.581 55.803 0.015 0.000 0.844 17 Q CB -0.460 28.289 28.738 0.018 0.000 0.898 17 Q HN 0.982 nan 8.270 nan 0.000 0.426 18 S N 0.596 116.301 115.700 0.009 0.000 2.382 18 S HA -0.236 4.229 4.470 -0.008 0.000 0.228 18 S C 1.842 176.440 174.600 -0.003 0.000 1.027 18 S CA 1.363 59.566 58.200 0.005 0.000 0.991 18 S CB -0.252 62.950 63.200 0.004 0.000 0.823 18 S HN 0.410 nan 8.310 nan 0.000 0.469 19 E N 0.739 120.935 120.200 -0.006 0.000 2.051 19 E HA -0.143 4.202 4.350 -0.008 0.000 0.192 19 E C 2.072 178.658 176.600 -0.024 0.000 0.991 19 E CA 1.210 57.601 56.400 -0.015 0.000 0.799 19 E CB -0.235 29.458 29.700 -0.011 0.000 0.748 19 E HN 0.468 nan 8.360 nan 0.000 0.449 20 L N 0.848 122.065 121.223 -0.011 0.000 2.056 20 L HA -0.039 4.296 4.340 -0.008 0.000 0.207 20 L C 2.279 179.142 176.870 -0.012 0.000 1.078 20 L CA 2.046 56.880 54.840 -0.010 0.000 0.749 20 L CB -0.691 41.379 42.059 0.019 0.000 0.901 20 L HN 0.207 nan 8.230 nan 0.000 0.433 21 A N -0.377 122.444 122.820 0.002 0.000 1.883 21 A HA -0.185 4.131 4.320 -0.008 0.000 0.217 21 A C 2.472 180.047 177.584 -0.016 0.000 1.186 21 A CA 2.063 54.103 52.037 0.006 0.000 0.624 21 A CB -1.256 17.754 19.000 0.017 0.000 0.822 21 A HN 0.566 nan 8.150 nan 0.000 0.444 22 A N -0.596 122.208 122.820 -0.026 0.000 1.883 22 A HA -0.086 4.230 4.320 -0.008 0.000 0.217 22 A C 2.161 179.701 177.584 -0.073 0.000 1.186 22 A CA 1.849 53.863 52.037 -0.039 0.000 0.624 22 A CB -0.703 18.276 19.000 -0.035 0.000 0.822 22 A HN 0.735 nan 8.150 nan 0.000 0.444 23 L N -0.418 120.736 121.223 -0.114 0.000 2.046 23 L HA -0.067 4.268 4.340 -0.008 0.000 0.208 23 L C 2.030 178.761 176.870 -0.232 0.000 1.077 23 L CA 1.738 56.439 54.840 -0.231 0.000 0.747 23 L CB -0.322 41.547 42.059 -0.316 0.000 0.896 23 L HN 0.402 nan 8.230 nan 0.000 0.432 24 L N -0.914 120.239 121.223 -0.116 0.000 2.558 24 L HA 0.070 4.405 4.340 -0.008 0.000 0.225 24 L C 0.442 177.308 176.870 -0.007 0.000 1.128 24 L CA 0.106 54.929 54.840 -0.028 0.000 0.868 24 L CB -0.368 41.710 42.059 0.032 0.000 1.006 24 L HN 0.295 nan 8.230 nan 0.000 0.454 25 E N 0.296 120.482 120.200 -0.023 0.000 2.320 25 E HA -0.181 4.164 4.350 -0.008 0.000 0.234 25 E C -0.419 176.180 176.600 -0.001 0.000 1.183 25 E CA 0.413 56.806 56.400 -0.011 0.000 0.713 25 E CB -1.580 28.115 29.700 -0.008 0.000 1.226 25 E HN 0.422 nan 8.360 nan 0.000 0.382 26 V N -3.077 116.839 119.914 0.004 0.000 3.158 26 V HA 0.773 4.888 4.120 -0.008 0.000 0.311 26 V C 0.455 176.559 176.094 0.016 0.000 1.181 26 V CA -0.451 61.855 62.300 0.011 0.000 1.054 26 V CB 2.112 33.948 31.823 0.023 0.000 1.085 26 V HN 0.249 nan 8.190 nan 0.000 0.446 27 S N 0.531 116.244 115.700 0.022 0.000 2.617 27 S HA 0.367 4.832 4.470 -0.008 0.000 0.269 27 S C 0.975 175.606 174.600 0.051 0.000 1.292 27 S CA 0.241 58.460 58.200 0.032 0.000 1.010 27 S CB 1.096 64.317 63.200 0.035 0.000 0.944 27 S HN 1.069 nan 8.310 nan 0.000 0.536 28 R N 0.725 121.252 120.500 0.045 0.000 2.105 28 R HA -0.190 4.146 4.340 -0.008 0.000 0.239 28 R C 2.390 178.737 176.300 0.079 0.000 1.135 28 R CA 1.873 58.003 56.100 0.051 0.000 0.967 28 R CB -0.529 29.791 30.300 0.034 0.000 0.861 28 R HN 0.926 nan 8.270 nan 0.000 0.442 29 Q N -0.325 119.534 119.800 0.099 0.000 2.112 29 Q HA -0.181 4.154 4.340 -0.008 0.000 0.206 29 Q C 1.528 177.710 176.000 0.303 0.000 0.987 29 Q CA 2.374 58.276 55.803 0.165 0.000 0.858 29 Q CB -0.064 28.780 28.738 0.178 0.000 0.905 29 Q HN 0.371 nan 8.270 nan 0.000 0.420 30 T N 1.472 116.180 114.554 0.257 0.000 2.684 30 T HA -0.145 4.200 4.350 -0.008 0.000 0.267 30 T C 1.814 176.679 174.700 0.275 0.000 1.036 30 T CA 1.363 63.642 62.100 0.297 0.000 1.148 30 T CB -0.131 68.798 68.868 0.102 0.000 0.863 30 T HN 0.250 nan 8.240 nan 0.000 0.436 31 I N 1.966 122.631 120.570 0.158 0.000 2.163 31 I HA -0.143 4.022 4.170 -0.008 0.000 0.243 31 I C 2.377 178.551 176.117 0.096 0.000 1.085 31 I CA 1.389 62.762 61.300 0.121 0.000 1.347 31 I CB -1.456 36.593 38.000 0.081 0.000 1.044 31 I HN 0.266 nan 8.210 nan 0.000 0.408 32 N N 1.205 119.944 118.700 0.066 0.000 2.166 32 N HA -0.121 4.614 4.740 -0.008 0.000 0.186 32 N C 1.979 177.444 175.510 -0.075 0.000 1.019 32 N CA 1.646 54.696 53.050 0.001 0.000 0.856 32 N CB -0.377 38.104 38.487 -0.010 0.000 0.993 32 N HN 0.320 nan 8.380 nan 0.000 0.426 33 G N 0.331 109.040 108.800 -0.151 0.000 2.408 33 G HA2 -0.147 3.809 3.960 -0.008 0.000 0.217 33 G HA3 -0.147 3.809 3.960 -0.008 0.000 0.217 33 G C 1.569 176.388 174.900 -0.136 0.000 1.150 33 G CA 0.704 45.481 45.100 -0.538 0.000 0.776 33 G HN 0.357 nan 8.290 nan 0.000 0.542 34 I N 0.640 121.272 120.570 0.105 0.000 2.163 34 I HA -0.180 3.985 4.170 -0.008 0.000 0.243 34 I C 2.732 178.903 176.117 0.090 0.000 1.085 34 I CA 1.409 62.803 61.300 0.156 0.000 1.347 34 I CB -0.265 37.871 38.000 0.226 0.000 1.044 34 I HN 0.238 nan 8.210 nan 0.000 0.408 35 E N 0.617 120.846 120.200 0.048 0.000 2.150 35 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 35 E C 1.542 178.138 176.600 -0.006 0.000 0.985 35 E CA 0.722 57.134 56.400 0.019 0.000 0.814 35 E CB 0.046 29.751 29.700 0.008 0.000 0.752 35 E HN 0.321 nan 8.360 nan 0.000 0.466 36 K N 0.574 120.951 120.400 -0.038 0.000 2.417 36 K HA 0.067 4.382 4.320 -0.008 0.000 0.196 36 K C 0.029 176.603 176.600 -0.044 0.000 1.023 36 K CA -0.008 56.246 56.287 -0.056 0.000 1.122 36 K CB 0.212 32.651 32.500 -0.101 0.000 0.850 36 K HN 0.063 nan 8.250 nan 0.000 0.521 37 N N 0.478 119.172 118.700 -0.010 0.000 2.747 37 N HA -0.158 4.578 4.740 -0.008 0.000 0.249 37 N C 0.292 175.807 175.510 0.007 0.000 1.107 37 N CA 0.797 53.860 53.050 0.022 0.000 0.707 37 N CB -1.175 37.326 38.487 0.023 0.000 1.054 37 N HN 0.047 nan 8.380 nan 0.000 0.555 38 K N -0.970 119.403 120.400 -0.044 0.000 2.402 38 K HA 0.283 4.599 4.320 -0.008 0.000 0.203 38 K C -0.304 176.327 176.600 0.051 0.000 1.077 38 K CA 0.346 56.583 56.287 -0.084 0.000 1.051 38 K CB 0.758 33.102 32.500 -0.259 0.000 0.907 38 K HN 0.426 nan 8.250 nan 0.000 0.554 39 Y N 0.537 120.860 120.300 0.038 0.000 2.421 39 Y HA 0.411 4.958 4.550 -0.005 0.000 0.339 39 Y C -0.537 175.386 175.900 0.037 0.000 0.996 39 Y CA -1.192 56.928 58.100 0.033 0.000 1.046 39 Y CB 2.032 40.512 38.460 0.033 0.000 1.226 39 Y HN 0.054 nan 8.280 nan 0.000 0.445 40 N N 5.948 124.753 118.700 0.174 0.000 2.462 40 N HA 0.222 4.958 4.740 -0.008 0.000 0.242 40 N C -2.809 172.710 175.510 0.016 0.000 1.010 40 N CA -1.578 51.520 53.050 0.079 0.000 0.939 40 N CB 0.887 39.399 38.487 0.041 0.000 1.127 40 N HN 0.259 nan 8.380 nan 0.000 0.509 41 P HA 0.022 nan 4.420 nan 0.000 0.276 41 P C -0.055 177.167 177.300 -0.130 0.000 1.230 41 P CA -0.319 62.738 63.100 -0.072 0.000 0.776 41 P CB 0.953 32.583 31.700 -0.117 0.000 0.888 42 S N 2.798 118.442 115.700 -0.095 0.000 2.572 42 S HA -0.052 4.413 4.470 -0.008 0.000 0.267 42 S C 1.369 175.894 174.600 -0.125 0.000 1.361 42 S CA -0.517 57.626 58.200 -0.095 0.000 1.009 42 S CB -0.021 63.139 63.200 -0.067 0.000 0.888 42 S HN 0.408 nan 8.310 nan 0.000 0.553 43 L N 1.064 122.222 121.223 -0.108 0.000 2.012 43 L HA -0.131 4.205 4.340 -0.008 0.000 0.210 43 L C 2.829 179.653 176.870 -0.076 0.000 1.073 43 L CA 2.411 57.189 54.840 -0.104 0.000 0.748 43 L CB -1.292 40.720 42.059 -0.079 0.000 0.891 43 L HN 1.000 nan 8.230 nan 0.000 0.431 44 Q N -1.219 118.547 119.800 -0.057 0.000 2.050 44 Q HA -0.246 4.090 4.340 -0.008 0.000 0.202 44 Q C 2.232 178.220 176.000 -0.021 0.000 0.980 44 Q CA 2.161 57.941 55.803 -0.037 0.000 0.840 44 Q CB -0.316 28.401 28.738 -0.034 0.000 0.898 44 Q HN 0.517 nan 8.270 nan 0.000 0.424 45 L N 0.364 121.571 121.223 -0.027 0.000 2.093 45 L HA -0.031 4.304 4.340 -0.008 0.000 0.208 45 L C 2.152 179.039 176.870 0.028 0.000 1.085 45 L CA 2.121 56.966 54.840 0.008 0.000 0.755 45 L CB -0.918 41.143 42.059 0.003 0.000 0.904 45 L HN 0.261 nan 8.230 nan 0.000 0.435 46 A N -0.429 122.353 122.820 -0.063 0.000 1.908 46 A HA -0.185 4.130 4.320 -0.008 0.000 0.218 46 A C 2.268 179.908 177.584 0.093 0.000 1.181 46 A CA 2.045 54.039 52.037 -0.072 0.000 0.627 46 A CB -0.917 17.826 19.000 -0.428 0.000 0.818 46 A HN 0.504 nan 8.150 nan 0.000 0.445 47 L N -0.858 120.390 121.223 0.042 0.000 2.083 47 L HA -0.213 4.123 4.340 -0.008 0.000 0.209 47 L C 2.583 179.518 176.870 0.108 0.000 1.083 47 L CA 1.738 56.621 54.840 0.071 0.000 0.752 47 L CB -0.411 41.662 42.059 0.022 0.000 0.899 47 L HN 0.362 nan 8.230 nan 0.000 0.433 48 K N 0.182 120.641 120.400 0.098 0.000 2.057 48 K HA -0.133 4.183 4.320 -0.008 0.000 0.207 48 K C 2.065 178.836 176.600 0.286 0.000 1.049 48 K CA 1.275 57.656 56.287 0.155 0.000 0.931 48 K CB -0.182 32.410 32.500 0.153 0.000 0.714 48 K HN 0.219 nan 8.250 nan 0.000 0.440 49 I N 1.076 121.800 120.570 0.256 0.000 2.163 49 I HA -0.305 3.860 4.170 -0.008 0.000 0.243 49 I C 2.518 178.786 176.117 0.252 0.000 1.085 49 I CA 1.255 62.722 61.300 0.278 0.000 1.347 49 I CB -0.396 37.792 38.000 0.313 0.000 1.044 49 I HN 0.170 nan 8.210 nan 0.000 0.408 50 A N -0.036 122.925 122.820 0.234 0.000 1.933 50 A HA -0.282 4.034 4.320 -0.008 0.000 0.218 50 A C 2.284 179.945 177.584 0.129 0.000 1.175 50 A CA 1.528 53.666 52.037 0.169 0.000 0.628 50 A CB -1.031 18.067 19.000 0.163 0.000 0.814 50 A HN 0.532 nan 8.150 nan 0.000 0.444 51 Y N -0.968 119.326 120.300 -0.010 0.000 2.097 51 Y HA -0.289 4.256 4.550 -0.008 0.000 0.282 51 Y C 2.159 177.957 175.900 -0.171 0.000 1.152 51 Y CA 2.237 60.248 58.100 -0.149 0.000 1.136 51 Y CB -0.464 37.818 38.460 -0.297 0.000 0.975 51 Y HN 0.387 nan 8.280 nan 0.000 0.498 52 Y N -0.611 119.829 120.300 0.234 0.000 2.337 52 Y HA -0.069 4.476 4.550 -0.009 0.000 0.293 52 Y C 2.090 178.013 175.900 0.039 0.000 1.123 52 Y CA 0.702 58.878 58.100 0.127 0.000 1.201 52 Y CB -0.068 38.494 38.460 0.169 0.000 1.011 52 Y HN 0.074 nan 8.280 nan 0.000 0.545 53 L N 0.144 121.475 121.223 0.181 0.000 2.552 53 L HA -0.099 4.237 4.340 -0.008 0.000 0.227 53 L C 0.550 177.439 176.870 0.032 0.000 1.146 53 L CA 0.498 55.394 54.840 0.093 0.000 0.858 53 L CB -0.493 41.613 42.059 0.078 0.000 0.969 53 L HN 0.341 nan 8.230 nan 0.000 0.451 54 N N -0.228 118.465 118.700 -0.011 0.000 2.738 54 N HA -0.186 4.549 4.740 -0.008 0.000 0.249 54 N C -1.034 174.457 175.510 -0.033 0.000 1.047 54 N CA 0.402 53.415 53.050 -0.062 0.000 0.707 54 N CB -1.409 37.042 38.487 -0.060 0.000 0.937 54 N HN 0.257 nan 8.380 nan 0.000 0.545 55 C N -0.063 119.229 119.300 -0.012 0.000 2.802 55 C HA 0.624 5.079 4.460 -0.008 0.000 0.307 55 C C -2.026 172.971 174.990 0.013 0.000 1.222 55 C CA -1.263 57.755 59.018 -0.001 0.000 1.580 55 C CB 1.584 29.325 27.740 0.002 0.000 2.119 55 C HN 0.337 nan 8.230 nan 0.000 0.479 56 P HA 0.079 nan 4.420 nan 0.000 0.266 56 P C 0.786 178.122 177.300 0.060 0.000 1.195 56 P CA 0.056 63.177 63.100 0.035 0.000 0.768 56 P CB 0.426 32.144 31.700 0.030 0.000 0.838 57 L N 2.695 123.975 121.223 0.094 0.000 2.079 57 L HA -0.240 4.095 4.340 -0.008 0.000 0.210 57 L C 1.546 178.518 176.870 0.169 0.000 1.081 57 L CA 1.881 56.820 54.840 0.164 0.000 0.752 57 L CB -0.221 41.943 42.059 0.176 0.000 0.896 57 L HN 0.334 nan 8.230 nan 0.000 0.433 58 E N -0.188 120.086 120.200 0.123 0.000 2.418 58 E HA -0.164 4.181 4.350 -0.008 0.000 0.197 58 E C 1.457 178.095 176.600 0.063 0.000 1.026 58 E CA 0.770 57.240 56.400 0.116 0.000 0.862 58 E CB -0.093 29.667 29.700 0.100 0.000 0.799 58 E HN 0.516 nan 8.360 nan 0.000 0.518 59 D N -0.224 120.195 120.400 0.032 0.000 2.264 59 D HA -0.068 4.568 4.640 -0.008 0.000 0.208 59 D C 1.497 177.757 176.300 -0.066 0.000 0.966 59 D CA 0.857 54.852 54.000 -0.009 0.000 0.864 59 D CB 0.160 40.953 40.800 -0.012 0.000 0.933 59 D HN 0.299 nan 8.370 nan 0.000 0.499 60 I N -1.584 118.916 120.570 -0.116 0.000 3.039 60 I HA 0.031 4.196 4.170 -0.008 0.000 0.270 60 I C -0.066 175.704 176.117 -0.577 0.000 1.150 60 I CA 0.295 61.363 61.300 -0.387 0.000 1.448 60 I CB 0.361 38.059 38.000 -0.503 0.000 1.197 60 I HN -0.239 nan 8.210 nan 0.000 0.450 61 F N 1.830 121.813 119.950 0.056 0.000 2.460 61 F HA 0.470 4.993 4.527 -0.006 0.000 0.341 61 F C -0.308 175.543 175.800 0.086 0.000 1.130 61 F CA -0.625 57.416 58.000 0.069 0.000 0.962 61 F CB 1.238 40.280 39.000 0.070 0.000 1.171 61 F HN -0.119 nan 8.300 nan 0.000 0.436 62 Q N 3.018 122.957 119.800 0.233 0.000 2.357 62 Q HA 0.157 4.492 4.340 -0.008 0.000 0.266 62 Q C -1.199 174.938 176.000 0.229 0.000 1.021 62 Q CA -0.863 55.052 55.803 0.186 0.000 0.784 62 Q CB 2.046 30.838 28.738 0.089 0.000 1.243 62 Q HN 0.685 nan 8.270 nan 0.000 0.465 63 W N 3.918 125.262 121.300 0.074 0.000 2.251 63 W HA 0.040 4.698 4.660 -0.003 0.000 0.327 63 W C -0.408 176.134 176.519 0.039 0.000 1.361 63 W CA 0.028 57.405 57.345 0.053 0.000 1.234 63 W CB 0.809 30.294 29.460 0.042 0.000 1.212 63 W HN 0.386 nan 8.180 nan 0.000 0.557 64 Q N 7.681 127.148 119.800 -0.554 0.000 2.361 64 Q HA 0.228 4.563 4.340 -0.008 0.000 0.250 64 Q C -2.046 173.228 176.000 -1.210 0.000 1.023 64 Q CA -2.056 53.381 55.803 -0.609 0.000 0.915 64 Q CB 0.460 29.000 28.738 -0.331 0.000 1.238 64 Q HN 0.260 nan 8.270 nan 0.000 0.451 65 P HA 0.023 nan 4.420 nan 0.000 0.268 65 P C -0.237 176.610 177.300 -0.755 0.000 1.204 65 P CA 0.351 62.607 63.100 -1.406 0.000 0.768 65 P CB 0.781 32.145 31.700 -0.560 0.000 0.842 66 E N 0.000 119.880 120.200 -0.533 0.000 2.725 66 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 66 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 66 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440