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_B 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 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 I N 1.769 122.436 120.570 0.162 0.000 2.389 2 I HA 0.738 4.906 4.170 -0.003 0.000 0.288 2 I C 0.425 176.623 176.117 0.134 0.000 0.999 2 I CA -0.899 60.520 61.300 0.198 0.000 1.129 2 I CB 1.277 39.429 38.000 0.253 0.000 1.288 2 I HN 1.035 nan 8.210 nan 0.000 0.444 3 I N 4.613 125.247 120.570 0.107 0.000 2.472 3 I HA 0.539 4.706 4.170 -0.003 0.000 0.290 3 I C -0.164 176.001 176.117 0.079 0.000 1.016 3 I CA -0.394 60.943 61.300 0.062 0.000 1.348 3 I CB 1.241 39.254 38.000 0.022 0.000 1.417 3 I HN 0.733 nan 8.210 nan 0.000 0.521 4 N N 3.858 122.575 118.700 0.029 0.000 2.491 4 N HA 0.351 5.089 4.740 -0.003 0.000 0.274 4 N C -0.677 174.768 175.510 -0.110 0.000 1.023 4 N CA -0.434 52.595 53.050 -0.035 0.000 0.902 4 N CB 1.449 39.963 38.487 0.044 0.000 1.267 4 N HN 0.670 nan 8.380 nan 0.000 0.503 5 N N 3.302 121.883 118.700 -0.199 0.000 2.275 5 N HA 0.021 4.759 4.740 -0.003 0.000 0.236 5 N C 1.293 176.702 175.510 -0.168 0.000 1.154 5 N CA -0.235 52.727 53.050 -0.147 0.000 0.866 5 N CB 0.690 39.107 38.487 -0.117 0.000 1.093 5 N HN 0.458 nan 8.380 nan 0.000 0.515 6 L N 1.719 122.808 121.223 -0.224 0.000 2.017 6 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 6 L C 2.227 179.042 176.870 -0.092 0.000 1.073 6 L CA 1.963 56.692 54.840 -0.186 0.000 0.745 6 L CB -0.407 41.545 42.059 -0.179 0.000 0.894 6 L HN 0.022 nan 8.230 nan 0.000 0.432 7 K N -0.729 119.630 120.400 -0.069 0.000 2.057 7 K HA -0.174 4.143 4.320 -0.003 0.000 0.207 7 K C 2.192 178.767 176.600 -0.041 0.000 1.049 7 K CA 1.767 58.028 56.287 -0.043 0.000 0.931 7 K CB -0.263 32.216 32.500 -0.035 0.000 0.714 7 K HN 0.416 nan 8.250 nan 0.000 0.440 8 L N 0.866 122.061 121.223 -0.048 0.000 2.042 8 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 8 L C 2.416 179.262 176.870 -0.039 0.000 1.076 8 L CA 1.251 56.067 54.840 -0.040 0.000 0.749 8 L CB -0.290 41.743 42.059 -0.043 0.000 0.893 8 L HN 0.263 nan 8.230 nan 0.000 0.432 9 I N -0.907 119.632 120.570 -0.051 0.000 2.202 9 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 9 I C 2.802 178.901 176.117 -0.031 0.000 1.091 9 I CA 0.993 62.266 61.300 -0.044 0.000 1.368 9 I CB -0.357 37.606 38.000 -0.061 0.000 1.058 9 I HN 0.234 nan 8.210 nan 0.000 0.410 10 R N 1.320 121.802 120.500 -0.030 0.000 2.083 10 R HA -0.213 4.125 4.340 -0.003 0.000 0.237 10 R C 2.092 178.384 176.300 -0.013 0.000 1.137 10 R CA 1.853 57.944 56.100 -0.015 0.000 0.951 10 R CB -0.135 30.159 30.300 -0.010 0.000 0.851 10 R HN 0.414 nan 8.270 nan 0.000 0.434 11 E N 0.195 120.385 120.200 -0.017 0.000 2.106 11 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 11 E C 1.979 178.571 176.600 -0.014 0.000 0.984 11 E CA 0.971 57.362 56.400 -0.014 0.000 0.806 11 E CB -0.050 29.641 29.700 -0.016 0.000 0.750 11 E HN 0.311 nan 8.360 nan 0.000 0.458 12 K N 1.573 121.963 120.400 -0.016 0.000 2.113 12 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 12 K C 1.442 178.034 176.600 -0.012 0.000 1.047 12 K CA 1.400 57.678 56.287 -0.015 0.000 0.928 12 K CB 0.088 32.577 32.500 -0.018 0.000 0.716 12 K HN -0.076 nan 8.250 nan 0.000 0.446 13 K N 0.018 120.411 120.400 -0.012 0.000 2.458 13 K HA 0.039 4.357 4.320 -0.003 0.000 0.194 13 K C 0.247 176.843 176.600 -0.006 0.000 1.024 13 K CA 0.660 56.941 56.287 -0.009 0.000 1.108 13 K CB 0.627 33.123 32.500 -0.007 0.000 0.846 13 K HN 0.222 nan 8.250 nan 0.000 0.518 14 K N 1.099 121.495 120.400 -0.007 0.000 3.096 14 K HA -0.200 4.118 4.320 -0.003 0.000 0.266 14 K C -0.222 176.376 176.600 -0.004 0.000 1.043 14 K CA 1.360 57.643 56.287 -0.005 0.000 0.758 14 K CB -2.921 29.576 32.500 -0.005 0.000 1.260 14 K HN 0.351 nan 8.250 nan 0.000 0.481 15 I N 1.721 122.289 120.570 -0.003 0.000 2.354 15 I HA 0.350 4.518 4.170 -0.003 0.000 0.292 15 I C 1.109 177.225 176.117 -0.002 0.000 0.989 15 I CA -0.497 60.803 61.300 -0.001 0.000 1.188 15 I CB 2.055 40.058 38.000 0.004 0.000 1.342 15 I HN 0.538 nan 8.210 nan 0.000 0.457 16 S N 4.571 120.269 115.700 -0.004 0.000 2.632 16 S HA 0.200 4.668 4.470 -0.003 0.000 0.267 16 S C 0.773 175.372 174.600 -0.002 0.000 1.276 16 S CA -0.455 57.743 58.200 -0.004 0.000 0.998 16 S CB 1.330 64.528 63.200 -0.004 0.000 0.953 16 S HN 0.694 nan 8.310 nan 0.000 0.547 17 Q N 1.019 120.819 119.800 0.000 0.000 2.135 17 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 17 Q C 2.351 178.352 176.000 0.001 0.000 0.981 17 Q CA 1.759 57.565 55.803 0.005 0.000 0.856 17 Q CB -0.436 28.307 28.738 0.009 0.000 0.902 17 Q HN 0.781 nan 8.270 nan 0.000 0.425 18 S N 0.840 116.538 115.700 -0.002 0.000 2.368 18 S HA -0.219 4.249 4.470 -0.003 0.000 0.225 18 S C 1.859 176.448 174.600 -0.018 0.000 1.030 18 S CA 1.458 59.654 58.200 -0.007 0.000 0.999 18 S CB -0.189 63.007 63.200 -0.006 0.000 0.844 18 S HN 0.435 nan 8.310 nan 0.000 0.459 19 E N 0.654 120.841 120.200 -0.021 0.000 2.031 19 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 19 E C 2.142 178.708 176.600 -0.058 0.000 0.994 19 E CA 1.149 57.527 56.400 -0.036 0.000 0.800 19 E CB -0.243 29.440 29.700 -0.029 0.000 0.752 19 E HN 0.321 nan 8.360 nan 0.000 0.447 20 L N 1.081 122.282 121.223 -0.037 0.000 2.042 20 L HA -0.114 4.224 4.340 -0.003 0.000 0.210 20 L C 2.331 179.167 176.870 -0.056 0.000 1.076 20 L CA 2.288 57.102 54.840 -0.043 0.000 0.749 20 L CB -0.875 41.187 42.059 0.006 0.000 0.893 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 A N -0.567 122.237 122.820 -0.026 0.000 1.908 21 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 21 A C 2.458 180.015 177.584 -0.046 0.000 1.181 21 A CA 1.921 53.948 52.037 -0.017 0.000 0.627 21 A CB -1.167 17.834 19.000 0.002 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.445 22 A N -0.277 122.506 122.820 -0.061 0.000 1.902 22 A HA -0.035 4.282 4.320 -0.003 0.000 0.217 22 A C 2.158 179.664 177.584 -0.129 0.000 1.181 22 A CA 1.486 53.480 52.037 -0.072 0.000 0.623 22 A CB -0.611 18.354 19.000 -0.057 0.000 0.818 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 L N -0.799 120.286 121.223 -0.230 0.000 2.083 23 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 23 L C 2.267 178.887 176.870 -0.416 0.000 1.083 23 L CA 1.008 55.560 54.840 -0.480 0.000 0.752 23 L CB -0.413 41.110 42.059 -0.893 0.000 0.899 23 L HN 0.354 nan 8.230 nan 0.000 0.433 24 L N -0.894 120.197 121.223 -0.220 0.000 2.492 24 L HA -0.010 4.328 4.340 -0.003 0.000 0.223 24 L C 0.429 177.297 176.870 -0.004 0.000 1.132 24 L CA 0.125 54.941 54.840 -0.039 0.000 0.850 24 L CB -0.281 41.795 42.059 0.029 0.000 0.966 24 L HN 0.250 nan 8.230 nan 0.000 0.454 25 E N 0.195 120.377 120.200 -0.030 0.000 2.320 25 E HA -0.185 4.163 4.350 -0.003 0.000 0.234 25 E C -0.443 176.159 176.600 0.004 0.000 1.183 25 E CA 0.401 56.795 56.400 -0.011 0.000 0.713 25 E CB -1.560 28.139 29.700 -0.001 0.000 1.226 25 E HN 0.416 nan 8.360 nan 0.000 0.382 26 V N -3.656 116.262 119.914 0.007 0.000 3.126 26 V HA 0.700 4.818 4.120 -0.003 0.000 0.314 26 V C 0.385 176.490 176.094 0.018 0.000 1.138 26 V CA -0.576 61.735 62.300 0.019 0.000 1.034 26 V CB 2.128 33.973 31.823 0.038 0.000 1.075 26 V HN 0.115 nan 8.190 nan 0.000 0.442 27 S N 0.382 116.096 115.700 0.024 0.000 2.572 27 S HA 0.200 4.668 4.470 -0.003 0.000 0.279 27 S C 1.181 175.804 174.600 0.037 0.000 1.341 27 S CA 0.290 58.506 58.200 0.027 0.000 1.043 27 S CB 0.399 63.616 63.200 0.029 0.000 0.887 27 S HN 0.967 nan 8.310 nan 0.000 0.516 28 R N 2.443 122.960 120.500 0.029 0.000 2.127 28 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 28 R C 2.051 178.381 176.300 0.049 0.000 1.134 28 R CA 1.847 57.967 56.100 0.032 0.000 0.975 28 R CB -0.277 30.035 30.300 0.020 0.000 0.865 28 R HN 0.786 nan 8.270 nan 0.000 0.447 29 Q N -0.903 118.931 119.800 0.057 0.000 2.181 29 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 29 Q C 1.758 177.840 176.000 0.137 0.000 0.980 29 Q CA 2.046 57.897 55.803 0.080 0.000 0.862 29 Q CB 0.040 28.823 28.738 0.075 0.000 0.905 29 Q HN 0.387 nan 8.270 nan 0.000 0.429 30 T N 0.943 115.581 114.554 0.140 0.000 2.851 30 T HA -0.030 4.318 4.350 -0.003 0.000 0.262 30 T C 1.817 176.640 174.700 0.206 0.000 1.043 30 T CA 0.469 62.705 62.100 0.226 0.000 1.140 30 T CB 0.068 69.018 68.868 0.138 0.000 0.872 30 T HN 0.135 nan 8.240 nan 0.000 0.446 31 I N 2.235 122.878 120.570 0.122 0.000 2.226 31 I HA -0.121 4.047 4.170 -0.003 0.000 0.245 31 I C 2.365 178.518 176.117 0.061 0.000 1.100 31 I CA 1.279 62.636 61.300 0.095 0.000 1.374 31 I CB -1.214 36.825 38.000 0.066 0.000 1.057 31 I HN 0.258 nan 8.210 nan 0.000 0.413 32 N N 1.208 119.936 118.700 0.047 0.000 2.120 32 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 32 N C 1.988 177.475 175.510 -0.038 0.000 1.024 32 N CA 1.746 54.803 53.050 0.012 0.000 0.852 32 N CB -0.369 38.129 38.487 0.019 0.000 1.003 32 N HN 0.307 nan 8.380 nan 0.000 0.424 33 G N 0.333 109.107 108.800 -0.045 0.000 2.418 33 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 33 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 33 G C 1.571 176.173 174.900 -0.497 0.000 1.158 33 G CA 0.783 45.679 45.100 -0.340 0.000 0.771 33 G HN 0.360 nan 8.290 nan 0.000 0.545 34 I N 0.481 120.930 120.570 -0.201 0.000 2.226 34 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 34 I C 2.724 178.829 176.117 -0.020 0.000 1.100 34 I CA 1.162 62.432 61.300 -0.050 0.000 1.374 34 I CB -0.241 37.856 38.000 0.161 0.000 1.057 34 I HN 0.223 nan 8.210 nan 0.000 0.413 35 E N 0.900 121.088 120.200 -0.020 0.000 2.153 35 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 35 E C 1.613 178.185 176.600 -0.047 0.000 0.988 35 E CA 0.983 57.367 56.400 -0.026 0.000 0.811 35 E CB -0.029 29.657 29.700 -0.024 0.000 0.746 35 E HN 0.465 nan 8.360 nan 0.000 0.466 36 K N 0.486 120.839 120.400 -0.079 0.000 2.417 36 K HA 0.035 4.353 4.320 -0.003 0.000 0.196 36 K C 0.172 176.717 176.600 -0.092 0.000 1.023 36 K CA -0.087 56.153 56.287 -0.079 0.000 1.122 36 K CB 0.206 32.657 32.500 -0.083 0.000 0.850 36 K HN -0.026 nan 8.250 nan 0.000 0.521 37 N N 1.400 120.043 118.700 -0.095 0.000 2.747 37 N HA -0.178 4.560 4.740 -0.003 0.000 0.249 37 N C 0.078 175.518 175.510 -0.116 0.000 1.107 37 N CA 0.756 53.767 53.050 -0.065 0.000 0.707 37 N CB -0.757 37.722 38.487 -0.012 0.000 1.054 37 N HN 0.293 nan 8.380 nan 0.000 0.555 38 K N -1.160 119.069 120.400 -0.284 0.000 2.228 38 K HA -0.024 4.294 4.320 -0.003 0.000 0.202 38 K C 0.039 176.539 176.600 -0.166 0.000 1.051 38 K CA 1.330 57.444 56.287 -0.289 0.000 0.960 38 K CB 0.101 32.323 32.500 -0.464 0.000 0.743 38 K HN 0.582 nan 8.250 nan 0.000 0.458 39 Y N -2.288 118.039 120.300 0.045 0.000 2.662 39 Y HA 0.377 4.925 4.550 -0.004 0.000 0.334 39 Y C -1.261 174.664 175.900 0.041 0.000 1.185 39 Y CA -1.891 56.230 58.100 0.035 0.000 1.074 39 Y CB 0.250 38.723 38.460 0.023 0.000 1.330 39 Y HN -0.267 nan 8.280 nan 0.000 0.458 40 N N 2.928 121.764 118.700 0.227 0.000 2.509 40 N HA 0.495 5.233 4.740 -0.003 0.000 0.287 40 N C -2.578 172.989 175.510 0.095 0.000 1.121 40 N CA -1.409 51.703 53.050 0.103 0.000 0.977 40 N CB 1.164 39.654 38.487 0.006 0.000 1.167 40 N HN 0.555 nan 8.380 nan 0.000 0.476 41 P HA 0.106 nan 4.420 nan 0.000 0.274 41 P C -0.075 177.182 177.300 -0.073 0.000 1.246 41 P CA -0.379 62.718 63.100 -0.006 0.000 0.795 41 P CB 0.434 32.125 31.700 -0.016 0.000 1.006 42 S N 0.504 116.175 115.700 -0.048 0.000 2.580 42 S HA -0.048 4.420 4.470 -0.003 0.000 0.266 42 S C 1.313 175.862 174.600 -0.084 0.000 1.354 42 S CA -0.502 57.662 58.200 -0.060 0.000 1.008 42 S CB -0.126 63.051 63.200 -0.039 0.000 0.898 42 S HN 0.439 nan 8.310 nan 0.000 0.555 43 L N 1.024 122.198 121.223 -0.081 0.000 2.042 43 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 43 L C 2.819 179.663 176.870 -0.044 0.000 1.076 43 L CA 2.309 57.102 54.840 -0.079 0.000 0.749 43 L CB -1.235 40.785 42.059 -0.066 0.000 0.893 43 L HN 0.995 nan 8.230 nan 0.000 0.432 44 Q N -1.182 118.600 119.800 -0.029 0.000 2.084 44 Q HA -0.237 4.101 4.340 -0.003 0.000 0.202 44 Q C 2.229 178.238 176.000 0.015 0.000 0.978 44 Q CA 2.016 57.812 55.803 -0.010 0.000 0.844 44 Q CB -0.285 28.445 28.738 -0.013 0.000 0.898 44 Q HN 0.517 nan 8.270 nan 0.000 0.426 45 L N 0.432 121.664 121.223 0.015 0.000 2.093 45 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 45 L C 2.142 179.062 176.870 0.083 0.000 1.085 45 L CA 2.099 56.972 54.840 0.055 0.000 0.755 45 L CB -0.869 41.218 42.059 0.047 0.000 0.904 45 L HN 0.251 nan 8.230 nan 0.000 0.435 46 A N -0.417 122.418 122.820 0.025 0.000 1.908 46 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 46 A C 2.267 179.944 177.584 0.155 0.000 1.181 46 A CA 2.068 54.143 52.037 0.064 0.000 0.627 46 A CB -0.923 17.963 19.000 -0.190 0.000 0.818 46 A HN 0.503 nan 8.150 nan 0.000 0.445 47 L N -0.876 120.400 121.223 0.087 0.000 2.083 47 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 47 L C 2.550 179.492 176.870 0.121 0.000 1.083 47 L CA 1.592 56.487 54.840 0.092 0.000 0.752 47 L CB -0.350 41.732 42.059 0.038 0.000 0.899 47 L HN 0.358 nan 8.230 nan 0.000 0.433 48 K N 0.089 120.565 120.400 0.126 0.000 2.097 48 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 48 K C 2.064 178.854 176.600 0.317 0.000 1.050 48 K CA 1.131 57.533 56.287 0.192 0.000 0.938 48 K CB -0.119 32.505 32.500 0.206 0.000 0.718 48 K HN 0.230 nan 8.250 nan 0.000 0.442 49 I N 1.195 121.929 120.570 0.274 0.000 2.163 49 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 49 I C 2.537 178.790 176.117 0.226 0.000 1.085 49 I CA 1.273 62.736 61.300 0.272 0.000 1.347 49 I CB -0.423 37.743 38.000 0.277 0.000 1.044 49 I HN 0.147 nan 8.210 nan 0.000 0.408 50 A N 0.048 122.991 122.820 0.204 0.000 1.908 50 A HA -0.296 4.022 4.320 -0.003 0.000 0.218 50 A C 2.302 179.947 177.584 0.101 0.000 1.181 50 A CA 1.704 53.825 52.037 0.139 0.000 0.627 50 A CB -1.097 17.989 19.000 0.143 0.000 0.818 50 A HN 0.549 nan 8.150 nan 0.000 0.445 51 Y N -0.955 119.329 120.300 -0.027 0.000 2.128 51 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 51 Y C 2.105 177.891 175.900 -0.191 0.000 1.154 51 Y CA 2.136 60.138 58.100 -0.163 0.000 1.149 51 Y CB -0.492 37.786 38.460 -0.304 0.000 0.976 51 Y HN 0.392 nan 8.280 nan 0.000 0.505 52 Y N -0.588 119.754 120.300 0.070 0.000 2.457 52 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 52 Y C 1.910 177.773 175.900 -0.063 0.000 1.125 52 Y CA 0.646 58.729 58.100 -0.029 0.000 1.254 52 Y CB 0.027 38.544 38.460 0.096 0.000 1.012 52 Y HN 0.106 nan 8.280 nan 0.000 0.555 53 L N -0.244 121.030 121.223 0.085 0.000 2.592 53 L HA 0.048 4.386 4.340 -0.003 0.000 0.227 53 L C -0.170 176.683 176.870 -0.027 0.000 1.127 53 L CA 0.233 55.090 54.840 0.029 0.000 0.884 53 L CB -0.562 41.517 42.059 0.034 0.000 1.065 53 L HN 0.291 nan 8.230 nan 0.000 0.457 54 N N -0.154 118.496 118.700 -0.084 0.000 2.738 54 N HA -0.177 4.561 4.740 -0.003 0.000 0.249 54 N C -0.396 175.084 175.510 -0.050 0.000 1.047 54 N CA 0.744 53.732 53.050 -0.102 0.000 0.707 54 N CB -1.513 36.911 38.487 -0.105 0.000 0.937 54 N HN 0.553 nan 8.380 nan 0.000 0.545 55 C N -3.666 115.618 119.300 -0.026 0.000 3.090 55 C HA 0.789 5.247 4.460 -0.003 0.000 0.305 55 C C -2.664 172.335 174.990 0.014 0.000 1.292 55 C CA -2.151 56.862 59.018 -0.008 0.000 1.482 55 C CB 1.529 29.262 27.740 -0.011 0.000 1.897 55 C HN 0.001 nan 8.230 nan 0.000 0.469 56 P HA 0.120 nan 4.420 nan 0.000 0.266 56 P C 0.964 178.300 177.300 0.059 0.000 1.195 56 P CA -0.075 63.048 63.100 0.039 0.000 0.768 56 P CB 0.459 32.179 31.700 0.033 0.000 0.838 57 L N 2.806 124.084 121.223 0.092 0.000 2.042 57 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 57 L C 1.735 178.698 176.870 0.154 0.000 1.076 57 L CA 1.832 56.765 54.840 0.155 0.000 0.749 57 L CB -0.284 41.879 42.059 0.173 0.000 0.893 57 L HN 0.399 nan 8.230 nan 0.000 0.432 58 E N -0.436 119.833 120.200 0.115 0.000 2.472 58 E HA -0.192 4.156 4.350 -0.003 0.000 0.200 58 E C 1.304 177.942 176.600 0.062 0.000 1.046 58 E CA 0.734 57.201 56.400 0.112 0.000 0.871 58 E CB 0.020 29.779 29.700 0.098 0.000 0.806 58 E HN 0.552 nan 8.360 nan 0.000 0.533 59 D N -0.066 120.351 120.400 0.029 0.000 2.224 59 D HA -0.058 4.580 4.640 -0.003 0.000 0.205 59 D C 1.562 177.823 176.300 -0.064 0.000 0.965 59 D CA 0.822 54.816 54.000 -0.010 0.000 0.852 59 D CB 0.208 40.999 40.800 -0.015 0.000 0.947 59 D HN 0.254 nan 8.370 nan 0.000 0.494 60 I N -1.487 119.016 120.570 -0.111 0.000 2.810 60 I HA 0.026 4.194 4.170 -0.003 0.000 0.262 60 I C -0.051 175.766 176.117 -0.499 0.000 1.131 60 I CA 0.338 61.421 61.300 -0.361 0.000 1.453 60 I CB 0.321 38.011 38.000 -0.517 0.000 1.161 60 I HN -0.230 nan 8.210 nan 0.000 0.444 61 F N 1.384 121.365 119.950 0.051 0.000 2.477 61 F HA 0.405 4.929 4.527 -0.004 0.000 0.335 61 F C 0.026 175.876 175.800 0.084 0.000 1.130 61 F CA -0.781 57.258 58.000 0.065 0.000 0.948 61 F CB 1.583 40.624 39.000 0.068 0.000 1.154 61 F HN -0.230 nan 8.300 nan 0.000 0.439 62 Q N 3.361 123.308 119.800 0.245 0.000 2.310 62 Q HA 0.430 4.768 4.340 -0.003 0.000 0.270 62 Q C -1.700 174.442 176.000 0.236 0.000 1.025 62 Q CA -0.976 54.942 55.803 0.192 0.000 0.772 62 Q CB 1.660 30.455 28.738 0.094 0.000 1.253 62 Q HN 0.733 nan 8.270 nan 0.000 0.450 63 W N 2.511 123.853 121.300 0.070 0.000 2.469 63 W HA 0.597 5.256 4.660 -0.002 0.000 0.320 63 W C -0.875 175.665 176.519 0.034 0.000 1.086 63 W CA -0.223 57.151 57.345 0.049 0.000 1.211 63 W CB 2.179 31.663 29.460 0.041 0.000 1.298 63 W HN 0.836 nan 8.180 nan 0.000 0.525 64 Q N 5.349 124.631 119.800 -0.863 0.000 2.285 64 Q HA 0.243 4.581 4.340 -0.003 0.000 0.269 64 Q C -1.926 173.282 176.000 -1.320 0.000 1.030 64 Q CA -1.340 53.958 55.803 -0.841 0.000 0.788 64 Q CB 1.323 29.830 28.738 -0.385 0.000 1.266 64 Q HN 0.583 nan 8.270 nan 0.000 0.438 65 P HA 0.070 nan 4.420 nan 0.000 0.222 65 P C 0.367 177.456 177.300 -0.351 0.000 1.147 65 P CA 2.138 64.808 63.100 -0.717 0.000 0.790 65 P CB 0.330 31.876 31.700 -0.256 0.000 0.780 66 E N 0.000 120.018 120.200 -0.303 0.000 2.725 66 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 66 E CA 0.000 nan 56.400 nan 0.000 0.976 66 E CB 0.000 nan 29.700 nan 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440