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 1wt6_1_D DATA FIRST_RESID 6 DATA SEQUENCE EVTLRELQEA LEEEVLTRQS LSREMEAIRT DNQNFASQLR EAEARNRDLE DATA SEQUENCE AHVRQLQERM ELL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.600 176.600 -0.000 0.000 1.382 6 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 7 V N 1.955 121.869 119.914 -0.000 0.000 2.540 7 V HA 0.183 4.324 4.120 0.035 0.000 0.297 7 V C 0.562 176.656 176.094 -0.000 0.000 1.024 7 V CA 1.173 63.473 62.300 -0.000 0.000 1.105 7 V CB 0.208 32.030 31.823 -0.001 0.000 0.938 7 V HN 0.749 nan 8.190 nan 0.000 0.482 8 T N 2.678 117.231 114.554 -0.000 0.000 2.950 8 T HA 0.495 4.866 4.350 0.035 0.000 0.288 8 T C 0.735 175.435 174.700 -0.000 0.000 1.035 8 T CA -0.801 61.298 62.100 -0.000 0.000 1.028 8 T CB 1.576 70.444 68.868 -0.000 0.000 1.109 8 T HN 0.205 nan 8.240 nan 0.000 0.514 9 L N 0.510 121.733 121.223 -0.000 0.000 2.083 9 L HA 0.072 4.433 4.340 0.035 0.000 0.209 9 L C 2.800 179.670 176.870 -0.000 0.000 1.083 9 L CA 1.696 56.536 54.840 -0.000 0.000 0.752 9 L CB -1.108 40.951 42.059 -0.000 0.000 0.899 9 L HN 0.853 nan 8.230 nan 0.000 0.433 10 R N 0.168 120.668 120.500 -0.000 0.000 2.083 10 R HA -0.188 4.173 4.340 0.035 0.000 0.237 10 R C 2.088 178.388 176.300 -0.000 0.000 1.137 10 R CA 2.038 58.137 56.100 -0.000 0.000 0.951 10 R CB -0.441 29.859 30.300 -0.000 0.000 0.851 10 R HN 0.511 nan 8.270 nan 0.000 0.434 11 E N 0.048 120.248 120.200 -0.000 0.000 2.110 11 E HA -0.160 4.211 4.350 0.035 0.000 0.193 11 E C 2.022 178.622 176.600 -0.001 0.000 0.988 11 E CA 1.497 57.897 56.400 -0.001 0.000 0.804 11 E CB -0.161 29.539 29.700 -0.001 0.000 0.745 11 E HN 0.344 nan 8.360 nan 0.000 0.458 12 L N 0.679 121.901 121.223 -0.001 0.000 2.093 12 L HA -0.203 4.158 4.340 0.035 0.000 0.208 12 L C 2.540 179.410 176.870 -0.001 0.000 1.085 12 L CA 1.137 55.977 54.840 -0.001 0.000 0.755 12 L CB -0.330 41.729 42.059 -0.001 0.000 0.904 12 L HN 0.154 nan 8.230 nan 0.000 0.435 13 Q N -0.061 119.738 119.800 -0.000 0.000 2.079 13 Q HA -0.215 4.146 4.340 0.035 0.000 0.200 13 Q C 2.117 178.117 176.000 -0.000 0.000 0.974 13 Q CA 1.536 57.339 55.803 -0.000 0.000 0.840 13 Q CB 0.002 28.740 28.738 -0.000 0.000 0.898 13 Q HN 0.527 nan 8.270 nan 0.000 0.430 14 E N 0.297 120.497 120.200 -0.001 0.000 2.106 14 E HA -0.157 4.214 4.350 0.035 0.000 0.192 14 E C 1.911 178.510 176.600 -0.001 0.000 0.984 14 E CA 0.865 57.264 56.400 -0.001 0.000 0.806 14 E CB -0.086 29.613 29.700 -0.001 0.000 0.750 14 E HN 0.328 nan 8.360 nan 0.000 0.458 15 A N 1.178 123.998 122.820 -0.001 0.000 1.930 15 A HA -0.141 4.200 4.320 0.035 0.000 0.217 15 A C 2.145 179.729 177.584 -0.001 0.000 1.175 15 A CA 0.873 52.909 52.037 -0.001 0.000 0.627 15 A CB -0.406 18.593 19.000 -0.001 0.000 0.815 15 A HN 0.215 nan 8.150 nan 0.000 0.443 16 L N 0.196 121.418 121.223 -0.001 0.000 2.056 16 L HA -0.108 4.253 4.340 0.035 0.000 0.207 16 L C 2.092 178.962 176.870 -0.001 0.000 1.078 16 L CA 2.364 57.203 54.840 -0.001 0.000 0.749 16 L CB -0.735 41.324 42.059 -0.001 0.000 0.901 16 L HN 0.512 nan 8.230 nan 0.000 0.433 17 E N -0.690 119.510 120.200 -0.001 0.000 2.085 17 E HA -0.288 4.083 4.350 0.035 0.000 0.194 17 E C 2.037 178.637 176.600 -0.001 0.000 0.994 17 E CA 1.303 57.703 56.400 -0.001 0.000 0.801 17 E CB -0.086 29.614 29.700 -0.001 0.000 0.743 17 E HN 0.456 nan 8.360 nan 0.000 0.453 18 E N 1.090 121.289 120.200 -0.001 0.000 2.072 18 E HA -0.227 4.144 4.350 0.035 0.000 0.191 18 E C 1.834 178.434 176.600 -0.001 0.000 0.985 18 E CA 1.414 57.813 56.400 -0.001 0.000 0.801 18 E CB -0.045 29.654 29.700 -0.001 0.000 0.750 18 E HN 0.129 nan 8.360 nan 0.000 0.452 19 E N -0.261 119.939 120.200 -0.001 0.000 2.077 19 E HA -0.105 4.266 4.350 0.035 0.000 0.193 19 E C 2.014 178.613 176.600 -0.001 0.000 0.989 19 E CA 1.372 57.771 56.400 -0.001 0.000 0.800 19 E CB -0.441 29.259 29.700 -0.001 0.000 0.746 19 E HN 0.156 nan 8.360 nan 0.000 0.452 20 V N 0.935 120.848 119.914 -0.001 0.000 2.282 20 V HA -0.300 3.841 4.120 0.035 0.000 0.249 20 V C 2.557 178.651 176.094 -0.001 0.000 1.057 20 V CA 1.989 64.288 62.300 -0.001 0.000 1.032 20 V CB -0.577 31.246 31.823 -0.001 0.000 0.645 20 V HN 0.328 nan 8.190 nan 0.000 0.447 21 L N -0.483 120.739 121.223 -0.001 0.000 2.012 21 L HA -0.203 4.158 4.340 0.035 0.000 0.210 21 L C 2.641 179.510 176.870 -0.001 0.000 1.073 21 L CA 2.174 57.013 54.840 -0.001 0.000 0.748 21 L CB -0.936 41.123 42.059 -0.001 0.000 0.891 21 L HN 0.374 nan 8.230 nan 0.000 0.431 22 T N -1.161 113.392 114.554 -0.002 0.000 2.746 22 T HA -0.186 4.185 4.350 0.035 0.000 0.267 22 T C 2.085 176.784 174.700 -0.002 0.000 1.039 22 T CA 0.931 63.030 62.100 -0.002 0.000 1.142 22 T CB -0.196 68.671 68.868 -0.002 0.000 0.866 22 T HN 0.181 nan 8.240 nan 0.000 0.444 23 R N 1.162 121.661 120.500 -0.002 0.000 2.092 23 R HA -0.033 4.328 4.340 0.035 0.000 0.231 23 R C 2.313 178.612 176.300 -0.002 0.000 1.119 23 R CA 1.397 57.496 56.100 -0.002 0.000 0.970 23 R CB -0.359 29.940 30.300 -0.002 0.000 0.864 23 R HN 0.535 nan 8.270 nan 0.000 0.440 24 Q N -0.522 119.277 119.800 -0.001 0.000 2.124 24 Q HA -0.127 4.234 4.340 0.035 0.000 0.202 24 Q C 2.121 178.120 176.000 -0.001 0.000 0.977 24 Q CA 1.946 57.749 55.803 -0.001 0.000 0.850 24 Q CB -0.138 28.600 28.738 -0.001 0.000 0.901 24 Q HN 0.226 nan 8.270 nan 0.000 0.429 25 S N 0.358 116.057 115.700 -0.002 0.000 2.368 25 S HA -0.130 4.361 4.470 0.035 0.000 0.224 25 S C 1.831 176.430 174.600 -0.003 0.000 1.029 25 S CA 0.654 58.852 58.200 -0.002 0.000 0.988 25 S CB -0.140 63.059 63.200 -0.002 0.000 0.838 25 S HN 0.272 nan 8.310 nan 0.000 0.462 26 L N 1.735 122.957 121.223 -0.003 0.000 2.042 26 L HA -0.029 4.332 4.340 0.035 0.000 0.210 26 L C 2.454 179.322 176.870 -0.003 0.000 1.076 26 L CA 1.992 56.830 54.840 -0.004 0.000 0.749 26 L CB -1.074 40.982 42.059 -0.004 0.000 0.893 26 L HN 0.255 nan 8.230 nan 0.000 0.432 27 S N -0.797 114.902 115.700 -0.002 0.000 2.382 27 S HA -0.158 4.333 4.470 0.035 0.000 0.228 27 S C 1.973 176.572 174.600 -0.001 0.000 1.027 27 S CA 1.152 59.351 58.200 -0.002 0.000 0.991 27 S CB -0.269 62.931 63.200 -0.001 0.000 0.823 27 S HN 0.452 nan 8.310 nan 0.000 0.469 28 R N 1.098 121.597 120.500 -0.001 0.000 2.081 28 R HA -0.054 4.307 4.340 0.035 0.000 0.235 28 R C 2.347 178.647 176.300 -0.001 0.000 1.131 28 R CA 1.330 57.430 56.100 -0.001 0.000 0.960 28 R CB -0.271 30.029 30.300 -0.001 0.000 0.856 28 R HN 0.507 nan 8.270 nan 0.000 0.436 29 E N 0.399 120.597 120.200 -0.003 0.000 2.077 29 E HA -0.206 4.165 4.350 0.035 0.000 0.193 29 E C 2.049 178.646 176.600 -0.005 0.000 0.989 29 E CA 1.046 57.444 56.400 -0.005 0.000 0.800 29 E CB -0.102 29.594 29.700 -0.006 0.000 0.746 29 E HN 0.209 nan 8.360 nan 0.000 0.452 30 M N 1.346 120.943 119.600 -0.004 0.000 2.086 30 M HA -0.210 4.291 4.480 0.035 0.000 0.261 30 M C 1.670 177.969 176.300 -0.002 0.000 1.067 30 M CA 1.784 57.082 55.300 -0.004 0.000 1.116 30 M CB -0.408 32.190 32.600 -0.003 0.000 1.348 30 M HN 0.034 nan 8.290 nan 0.000 0.407 31 E N 0.166 120.367 120.200 0.000 0.000 2.097 31 E HA -0.203 4.168 4.350 0.035 0.000 0.196 31 E C 1.992 178.594 176.600 0.004 0.000 1.000 31 E CA 1.622 58.023 56.400 0.003 0.000 0.804 31 E CB -0.204 29.497 29.700 0.003 0.000 0.740 31 E HN 0.695 nan 8.360 nan 0.000 0.454 32 A N 0.982 123.804 122.820 0.002 0.000 1.873 32 A HA -0.156 4.185 4.320 0.035 0.000 0.215 32 A C 2.155 179.741 177.584 0.003 0.000 1.186 32 A CA 1.068 53.107 52.037 0.003 0.000 0.616 32 A CB -0.511 18.490 19.000 0.001 0.000 0.823 32 A HN 0.136 nan 8.150 nan 0.000 0.442 33 I N -1.095 119.474 120.570 -0.002 0.000 2.252 33 I HA -0.226 3.965 4.170 0.035 0.000 0.245 33 I C 2.670 178.788 176.117 0.002 0.000 1.102 33 I CA 1.475 62.771 61.300 -0.007 0.000 1.385 33 I CB -0.289 37.701 38.000 -0.017 0.000 1.064 33 I HN 0.355 nan 8.210 nan 0.000 0.414 34 R N 0.519 121.022 120.500 0.005 0.000 2.094 34 R HA -0.194 4.167 4.340 0.035 0.000 0.239 34 R C 2.297 178.609 176.300 0.021 0.000 1.137 34 R CA 2.363 58.470 56.100 0.012 0.000 0.943 34 R CB -0.379 29.927 30.300 0.009 0.000 0.850 34 R HN 0.258 nan 8.270 nan 0.000 0.433 35 T N 1.055 115.620 114.554 0.019 0.000 2.652 35 T HA -0.143 4.228 4.350 0.035 0.000 0.267 35 T C 1.192 175.915 174.700 0.037 0.000 1.039 35 T CA 1.660 63.774 62.100 0.025 0.000 1.153 35 T CB -0.493 68.386 68.868 0.019 0.000 0.863 35 T HN 0.345 nan 8.240 nan 0.000 0.428 36 D N 1.190 121.610 120.400 0.034 0.000 2.126 36 D HA -0.116 4.545 4.640 0.035 0.000 0.190 36 D C 2.134 178.486 176.300 0.086 0.000 1.001 36 D CA 1.113 55.142 54.000 0.049 0.000 0.841 36 D CB -0.622 40.192 40.800 0.022 0.000 0.949 36 D HN 0.205 nan 8.370 nan 0.000 0.446 37 N N 0.173 118.910 118.700 0.063 0.000 2.223 37 N HA -0.115 4.646 4.740 0.035 0.000 0.185 37 N C 1.750 177.350 175.510 0.149 0.000 1.016 37 N CA 0.671 53.779 53.050 0.097 0.000 0.863 37 N CB -0.129 38.384 38.487 0.044 0.000 0.983 37 N HN 0.196 nan 8.380 nan 0.000 0.429 38 Q N 0.610 120.467 119.800 0.094 0.000 2.079 38 Q HA 0.023 4.384 4.340 0.035 0.000 0.200 38 Q C 1.508 177.555 176.000 0.077 0.000 0.974 38 Q CA 0.911 56.759 55.803 0.076 0.000 0.840 38 Q CB -0.533 28.232 28.738 0.046 0.000 0.898 38 Q HN 0.423 nan 8.270 nan 0.000 0.430 39 N N 0.209 118.959 118.700 0.084 0.000 2.120 39 N HA -0.126 4.635 4.740 0.035 0.000 0.188 39 N C 1.603 177.167 175.510 0.089 0.000 1.024 39 N CA 0.694 53.786 53.050 0.069 0.000 0.852 39 N CB -0.517 38.010 38.487 0.068 0.000 1.003 39 N HN 0.167 nan 8.380 nan 0.000 0.424 40 F N 1.940 121.890 119.950 0.001 0.000 2.069 40 F HA -0.179 4.371 4.527 0.038 0.000 0.298 40 F C 2.264 178.065 175.800 0.002 0.000 1.113 40 F CA 1.629 59.630 58.000 0.001 0.000 1.214 40 F CB -0.527 38.474 39.000 0.001 0.000 0.978 40 F HN 0.047 nan 8.300 nan 0.000 0.474 41 A N -0.624 122.255 122.820 0.099 0.000 1.940 41 A HA -0.199 4.142 4.320 0.035 0.000 0.219 41 A C 2.327 179.841 177.584 -0.116 0.000 1.176 41 A CA 2.149 54.177 52.037 -0.015 0.000 0.631 41 A CB -1.246 17.800 19.000 0.078 0.000 0.814 41 A HN 0.473 nan 8.150 nan 0.000 0.446 42 S N -0.358 115.295 115.700 -0.078 0.000 2.368 42 S HA -0.207 4.284 4.470 0.035 0.000 0.225 42 S C 2.080 176.602 174.600 -0.130 0.000 1.030 42 S CA 1.559 59.714 58.200 -0.075 0.000 0.999 42 S CB -0.346 62.831 63.200 -0.039 0.000 0.844 42 S HN 0.728 nan 8.310 nan 0.000 0.459 43 Q N 0.259 119.941 119.800 -0.196 0.000 2.124 43 Q HA -0.066 4.295 4.340 0.035 0.000 0.202 43 Q C 2.227 178.050 176.000 -0.295 0.000 0.977 43 Q CA 0.993 56.656 55.803 -0.233 0.000 0.850 43 Q CB -0.319 28.259 28.738 -0.268 0.000 0.901 43 Q HN 0.338 nan 8.270 nan 0.000 0.429 44 L N 1.026 121.982 121.223 -0.445 0.000 2.046 44 L HA -0.173 4.188 4.340 0.035 0.000 0.208 44 L C 2.051 178.818 176.870 -0.172 0.000 1.077 44 L CA 1.765 56.392 54.840 -0.355 0.000 0.747 44 L CB -0.316 41.495 42.059 -0.413 0.000 0.896 44 L HN 0.029 nan 8.230 nan 0.000 0.432 45 R N -0.718 119.700 120.500 -0.137 0.000 2.096 45 R HA -0.184 4.177 4.340 0.035 0.000 0.235 45 R C 2.177 178.436 176.300 -0.067 0.000 1.127 45 R CA 1.239 57.292 56.100 -0.078 0.000 0.968 45 R CB -0.332 29.933 30.300 -0.057 0.000 0.861 45 R HN 0.329 nan 8.270 nan 0.000 0.440 46 E N 1.048 121.201 120.200 -0.079 0.000 2.085 46 E HA -0.145 4.226 4.350 0.035 0.000 0.194 46 E C 1.808 178.376 176.600 -0.054 0.000 0.994 46 E CA 1.739 58.103 56.400 -0.059 0.000 0.801 46 E CB -0.261 29.404 29.700 -0.059 0.000 0.743 46 E HN 0.312 nan 8.360 nan 0.000 0.453 47 A N 0.634 123.411 122.820 -0.073 0.000 1.940 47 A HA -0.223 4.117 4.320 0.035 0.000 0.219 47 A C 2.084 179.645 177.584 -0.039 0.000 1.176 47 A CA 1.833 53.837 52.037 -0.056 0.000 0.631 47 A CB -0.585 18.374 19.000 -0.069 0.000 0.814 47 A HN 0.354 nan 8.150 nan 0.000 0.446 48 E N -0.337 119.837 120.200 -0.043 0.000 2.077 48 E HA -0.106 4.265 4.350 0.035 0.000 0.193 48 E C 2.311 178.899 176.600 -0.019 0.000 0.989 48 E CA 0.985 57.368 56.400 -0.028 0.000 0.800 48 E CB -0.278 29.404 29.700 -0.029 0.000 0.746 48 E HN 0.634 nan 8.360 nan 0.000 0.452 49 A N 1.310 124.116 122.820 -0.022 0.000 1.898 49 A HA -0.160 4.181 4.320 0.035 0.000 0.216 49 A C 2.044 179.626 177.584 -0.004 0.000 1.181 49 A CA 1.116 53.145 52.037 -0.014 0.000 0.620 49 A CB -0.290 18.701 19.000 -0.016 0.000 0.819 49 A HN 0.059 nan 8.150 nan 0.000 0.442 50 R N -0.356 120.141 120.500 -0.006 0.000 2.075 50 R HA -0.116 4.245 4.340 0.035 0.000 0.232 50 R C 2.226 178.534 176.300 0.014 0.000 1.126 50 R CA 1.275 57.379 56.100 0.006 0.000 0.963 50 R CB -0.454 29.845 30.300 -0.002 0.000 0.858 50 R HN 0.716 nan 8.270 nan 0.000 0.435 51 N N 1.330 120.032 118.700 0.004 0.000 2.166 51 N HA -0.211 4.550 4.740 0.035 0.000 0.186 51 N C 1.861 177.377 175.510 0.011 0.000 1.019 51 N CA 1.132 54.188 53.050 0.008 0.000 0.856 51 N CB 0.040 38.527 38.487 0.001 0.000 0.993 51 N HN 0.158 nan 8.380 nan 0.000 0.426 52 R N 0.441 120.943 120.500 0.004 0.000 2.096 52 R HA -0.140 4.221 4.340 0.035 0.000 0.235 52 R C 1.690 177.989 176.300 -0.001 0.000 1.127 52 R CA 1.851 57.950 56.100 -0.002 0.000 0.968 52 R CB -0.270 30.025 30.300 -0.008 0.000 0.861 52 R HN 0.217 nan 8.270 nan 0.000 0.440 53 D N -0.138 120.272 120.400 0.015 0.000 2.097 53 D HA -0.181 4.480 4.640 0.035 0.000 0.195 53 D C 1.784 178.146 176.300 0.103 0.000 0.989 53 D CA 0.883 54.905 54.000 0.038 0.000 0.827 53 D CB -0.022 40.823 40.800 0.075 0.000 0.966 53 D HN 0.137 nan 8.370 nan 0.000 0.456 54 L N 0.994 122.284 121.223 0.111 0.000 2.042 54 L HA -0.127 4.234 4.340 0.035 0.000 0.210 54 L C 1.948 178.869 176.870 0.084 0.000 1.076 54 L CA 1.773 56.688 54.840 0.125 0.000 0.749 54 L CB -0.546 41.552 42.059 0.064 0.000 0.893 54 L HN 0.108 nan 8.230 nan 0.000 0.432 55 E N -0.786 119.436 120.200 0.036 0.000 2.085 55 E HA -0.248 4.123 4.350 0.035 0.000 0.194 55 E C 2.182 178.779 176.600 -0.006 0.000 0.994 55 E CA 1.171 57.579 56.400 0.014 0.000 0.801 55 E CB -0.313 29.387 29.700 0.001 0.000 0.743 55 E HN 0.649 nan 8.360 nan 0.000 0.453 56 A N 1.305 124.097 122.820 -0.047 0.000 1.902 56 A HA -0.219 4.122 4.320 0.035 0.000 0.217 56 A C 1.880 179.371 177.584 -0.155 0.000 1.181 56 A CA 1.442 53.403 52.037 -0.127 0.000 0.623 56 A CB -0.670 18.204 19.000 -0.209 0.000 0.818 56 A HN 0.275 nan 8.150 nan 0.000 0.443 57 H N -0.704 118.364 119.070 -0.004 0.000 2.389 57 H HA -0.063 4.491 4.556 -0.003 0.000 0.299 57 H C 2.328 177.654 175.328 -0.003 0.000 1.081 57 H CA 1.680 57.726 56.048 -0.004 0.000 1.345 57 H CB -0.402 29.357 29.762 -0.004 0.000 1.393 57 H HN 0.299 nan 8.280 nan 0.000 0.520 58 V N 1.254 121.231 119.914 0.105 0.000 2.343 58 V HA -0.249 3.892 4.120 0.035 0.000 0.247 58 V C 2.579 178.692 176.094 0.032 0.000 1.051 58 V CA 1.575 63.908 62.300 0.057 0.000 1.036 58 V CB -0.376 31.471 31.823 0.040 0.000 0.654 58 V HN 0.345 nan 8.190 nan 0.000 0.451 59 R N -0.220 120.288 120.500 0.013 0.000 2.083 59 R HA -0.269 4.092 4.340 0.035 0.000 0.237 59 R C 2.433 178.734 176.300 0.003 0.000 1.137 59 R CA 2.109 58.209 56.100 0.000 0.000 0.951 59 R CB -0.410 29.881 30.300 -0.016 0.000 0.851 59 R HN 0.596 nan 8.270 nan 0.000 0.434 60 Q N 0.957 120.759 119.800 0.004 0.000 2.124 60 Q HA -0.125 4.236 4.340 0.035 0.000 0.202 60 Q C 2.103 178.120 176.000 0.027 0.000 0.977 60 Q CA 1.252 57.063 55.803 0.014 0.000 0.850 60 Q CB -0.034 28.718 28.738 0.024 0.000 0.901 60 Q HN 0.336 nan 8.270 nan 0.000 0.429 61 L N 0.105 121.352 121.223 0.039 0.000 2.046 61 L HA -0.240 4.121 4.340 0.035 0.000 0.208 61 L C 2.592 179.474 176.870 0.019 0.000 1.077 61 L CA 1.529 56.388 54.840 0.031 0.000 0.747 61 L CB -0.450 41.629 42.059 0.034 0.000 0.896 61 L HN 0.372 nan 8.230 nan 0.000 0.432 62 Q N -0.134 119.676 119.800 0.016 0.000 2.084 62 Q HA -0.239 4.122 4.340 0.035 0.000 0.202 62 Q C 2.081 178.086 176.000 0.008 0.000 0.978 62 Q CA 1.721 57.530 55.803 0.010 0.000 0.844 62 Q CB -0.077 28.666 28.738 0.008 0.000 0.898 62 Q HN 0.561 nan 8.270 nan 0.000 0.426 63 E N 0.289 120.494 120.200 0.007 0.000 2.107 63 E HA -0.121 4.250 4.350 0.035 0.000 0.191 63 E C 2.036 178.640 176.600 0.006 0.000 0.982 63 E CA 0.592 56.995 56.400 0.005 0.000 0.809 63 E CB 0.022 29.723 29.700 0.002 0.000 0.756 63 E HN 0.231 nan 8.360 nan 0.000 0.459 64 R N 0.243 120.748 120.500 0.009 0.000 2.092 64 R HA -0.025 4.336 4.340 0.035 0.000 0.231 64 R C 2.322 178.627 176.300 0.008 0.000 1.119 64 R CA 1.103 57.209 56.100 0.009 0.000 0.970 64 R CB -0.210 30.098 30.300 0.013 0.000 0.864 64 R HN 0.192 nan 8.270 nan 0.000 0.440 65 M N 0.579 120.184 119.600 0.008 0.000 2.175 65 M HA -0.165 4.336 4.480 0.035 0.000 0.264 65 M C 1.538 177.841 176.300 0.005 0.000 1.063 65 M CA 1.676 56.980 55.300 0.006 0.000 1.119 65 M CB 0.130 32.734 32.600 0.007 0.000 1.377 65 M HN 0.102 nan 8.290 nan 0.000 0.415 66 E N -0.046 120.156 120.200 0.004 0.000 2.208 66 E HA -0.129 4.242 4.350 0.035 0.000 0.193 66 E C 1.850 178.452 176.600 0.003 0.000 0.988 66 E CA 0.748 57.150 56.400 0.003 0.000 0.828 66 E CB -0.025 29.677 29.700 0.003 0.000 0.763 66 E HN 0.485 nan 8.360 nan 0.000 0.478 67 L N 0.554 121.779 121.223 0.003 0.000 2.131 67 L HA -0.082 4.279 4.340 0.035 0.000 0.210 67 L C 0.862 177.734 176.870 0.003 0.000 1.092 67 L CA 0.595 55.437 54.840 0.003 0.000 0.759 67 L CB -0.071 41.990 42.059 0.003 0.000 0.903 67 L HN 0.127 nan 8.230 nan 0.000 0.435 68 L N 0.000 121.225 121.223 0.003 0.000 2.949 68 L HA 0.000 4.361 4.340 0.035 0.000 0.249 68 L CA 0.000 54.842 54.840 0.003 0.000 0.813 68 L CB 0.000 42.061 42.059 0.003 0.000 0.961 68 L HN 0.000 nan 8.230 nan 0.000 0.502