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 3h1h_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.043 52.037 0.009 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 L N 2.320 123.549 121.223 0.011 0.000 2.056 5 L HA -0.150 4.190 4.340 0.000 0.000 0.207 5 L C 2.322 179.203 176.870 0.018 0.000 1.078 5 L CA 1.451 56.294 54.840 0.005 0.000 0.749 5 L CB -0.458 41.607 42.059 0.010 0.000 0.901 5 L HN 0.827 nan 8.230 nan 0.000 0.433 6 L N -0.323 120.929 121.223 0.048 0.000 2.012 6 L HA -0.254 4.086 4.340 0.000 0.000 0.210 6 L C 2.880 179.812 176.870 0.103 0.000 1.073 6 L CA 1.496 56.392 54.840 0.093 0.000 0.748 6 L CB -0.589 41.523 42.059 0.088 0.000 0.891 6 L HN 0.297 nan 8.230 nan 0.000 0.431 7 R N 0.036 120.573 120.500 0.061 0.000 2.070 7 R HA -0.192 4.148 4.340 0.000 0.000 0.233 7 R C 2.386 178.735 176.300 0.083 0.000 1.137 7 R CA 1.652 57.789 56.100 0.061 0.000 0.945 7 R CB -0.126 30.187 30.300 0.022 0.000 0.845 7 R HN 0.389 nan 8.270 nan 0.000 0.430 8 Q N -0.297 119.519 119.800 0.027 0.000 2.030 8 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 8 Q C 2.206 178.160 176.000 -0.076 0.000 0.986 8 Q CA 1.764 57.560 55.803 -0.010 0.000 0.843 8 Q CB -0.221 28.499 28.738 -0.029 0.000 0.904 8 Q HN 0.464 nan 8.270 nan 0.000 0.420 9 A N 0.602 123.342 122.820 -0.133 0.000 1.884 9 A HA -0.286 4.034 4.320 0.000 0.000 0.219 9 A C 1.936 179.186 177.584 -0.555 0.000 1.197 9 A CA 1.875 53.672 52.037 -0.400 0.000 0.637 9 A CB -1.253 17.541 19.000 -0.342 0.000 0.827 9 A HN 0.574 nan 8.150 nan 0.000 0.450 10 Y N 1.124 121.266 120.300 -0.263 0.000 2.081 10 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 10 Y C 2.817 178.678 175.900 -0.064 0.000 1.163 10 Y CA 2.213 60.289 58.100 -0.039 0.000 1.135 10 Y CB -0.547 37.972 38.460 0.098 0.000 0.970 10 Y HN 0.303 nan 8.280 nan 0.000 0.498 11 S N 0.168 115.934 115.700 0.110 0.000 2.351 11 S HA -0.247 4.223 4.470 0.000 0.000 0.220 11 S C 2.170 176.704 174.600 -0.110 0.000 1.035 11 S CA 1.521 59.744 58.200 0.038 0.000 1.031 11 S CB -0.919 62.335 63.200 0.090 0.000 0.928 11 S HN 0.660 nan 8.310 nan 0.000 0.433 12 A N 0.125 122.861 122.820 -0.140 0.000 2.021 12 A HA 0.244 4.564 4.320 0.000 0.000 0.216 12 A C 1.932 179.395 177.584 -0.202 0.000 1.163 12 A CA 0.768 52.718 52.037 -0.146 0.000 0.676 12 A CB -0.255 18.670 19.000 -0.125 0.000 0.818 12 A HN 0.452 nan 8.150 nan 0.000 0.453 13 L N -3.109 117.896 121.223 -0.363 0.000 2.433 13 L HA 0.243 4.583 4.340 0.000 0.000 0.200 13 L C 2.022 178.781 176.870 -0.186 0.000 1.059 13 L CA 0.424 55.024 54.840 -0.400 0.000 0.835 13 L CB -0.373 41.248 42.059 -0.730 0.000 1.076 13 L HN 0.366 nan 8.230 nan 0.000 0.481 14 F N -0.121 119.727 119.950 -0.171 0.000 2.698 14 F HA 0.122 4.649 4.527 0.000 0.000 0.295 14 F C 2.648 178.337 175.800 -0.184 0.000 1.124 14 F CA -0.129 57.836 58.000 -0.059 0.000 1.426 14 F CB 0.044 39.026 39.000 -0.030 0.000 1.120 14 F HN -0.056 nan 8.300 nan 0.000 0.583 15 R N 1.390 121.701 120.500 -0.315 0.000 2.061 15 R HA -0.010 4.330 4.340 0.000 0.000 0.230 15 R C 0.545 176.801 176.300 -0.075 0.000 1.140 15 R CA 0.914 56.808 56.100 -0.345 0.000 0.940 15 R CB 0.003 30.081 30.300 -0.370 0.000 0.839 15 R HN 0.080 nan 8.270 nan 0.000 0.429 16 R N 0.751 121.233 120.500 -0.031 0.000 2.248 16 R HA 0.073 4.413 4.340 0.000 0.000 0.328 16 R C 0.930 177.271 176.300 0.068 0.000 1.067 16 R CA -0.107 56.001 56.100 0.013 0.000 0.924 16 R CB 1.115 31.418 30.300 0.005 0.000 1.013 16 R HN 0.211 nan 8.270 nan 0.000 0.454 17 T N 0.822 115.404 114.554 0.047 0.000 2.721 17 T HA -0.262 4.089 4.350 0.000 0.000 0.268 17 T C 1.983 176.740 174.700 0.095 0.000 1.038 17 T CA 2.214 64.344 62.100 0.051 0.000 1.145 17 T CB -0.121 68.738 68.868 -0.014 0.000 0.858 17 T HN 0.736 nan 8.240 nan 0.000 0.459 18 S N 1.737 117.474 115.700 0.062 0.000 2.382 18 S HA -0.166 4.304 4.470 0.000 0.000 0.228 18 S C 2.309 176.955 174.600 0.077 0.000 1.027 18 S CA 1.703 59.938 58.200 0.058 0.000 0.991 18 S CB -1.139 62.080 63.200 0.032 0.000 0.823 18 S HN 0.745 nan 8.310 nan 0.000 0.469 19 T N -1.625 112.975 114.554 0.076 0.000 2.985 19 T HA 0.094 4.444 4.350 0.000 0.000 0.266 19 T C 1.447 176.209 174.700 0.103 0.000 1.076 19 T CA 0.525 62.658 62.100 0.055 0.000 1.135 19 T CB -0.741 68.131 68.868 0.007 0.000 0.890 19 T HN 0.287 nan 8.240 nan 0.000 0.480 20 F N 2.853 122.824 119.950 0.035 0.000 2.102 20 F HA 0.133 4.660 4.527 0.000 0.000 0.298 20 F C 2.653 178.484 175.800 0.052 0.000 1.105 20 F CA 0.918 58.969 58.000 0.086 0.000 1.239 20 F CB -0.918 38.118 39.000 0.059 0.000 0.991 20 F HN 0.266 nan 8.300 nan 0.000 0.474 21 A N 0.140 123.167 122.820 0.346 0.000 1.883 21 A HA -0.204 4.116 4.320 0.000 0.000 0.217 21 A C 2.147 179.792 177.584 0.100 0.000 1.186 21 A CA 1.845 54.010 52.037 0.213 0.000 0.624 21 A CB -1.333 17.746 19.000 0.133 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 L N -0.414 120.849 121.223 0.067 0.000 2.079 22 L HA -0.136 4.204 4.340 0.000 0.000 0.210 22 L C 2.624 179.496 176.870 0.003 0.000 1.081 22 L CA 2.483 57.340 54.840 0.028 0.000 0.752 22 L CB -0.661 41.407 42.059 0.016 0.000 0.896 22 L HN 0.400 nan 8.230 nan 0.000 0.433 23 T N -1.605 112.934 114.554 -0.027 0.000 2.777 23 T HA -0.149 4.201 4.350 0.000 0.000 0.266 23 T C 1.937 176.598 174.700 -0.064 0.000 1.040 23 T CA 1.527 63.586 62.100 -0.068 0.000 1.141 23 T CB -0.240 68.549 68.868 -0.133 0.000 0.868 23 T HN 0.153 nan 8.240 nan 0.000 0.444 24 V N 1.268 121.142 119.914 -0.066 0.000 2.392 24 V HA -0.158 3.962 4.120 0.000 0.000 0.249 24 V C 2.559 178.653 176.094 0.000 0.000 1.059 24 V CA 1.353 63.635 62.300 -0.030 0.000 1.051 24 V CB -0.756 31.100 31.823 0.055 0.000 0.658 24 V HN 0.306 nan 8.190 nan 0.000 0.455 25 V N -0.435 119.490 119.914 0.017 0.000 2.231 25 V HA -0.200 3.920 4.120 0.000 0.000 0.240 25 V C 2.329 178.438 176.094 0.025 0.000 1.039 25 V CA 2.039 64.354 62.300 0.024 0.000 0.998 25 V CB -0.635 31.204 31.823 0.027 0.000 0.639 25 V HN 0.509 nan 8.190 nan 0.000 0.451 26 L N 1.360 122.594 121.223 0.019 0.000 2.081 26 L HA -0.103 4.237 4.340 0.000 0.000 0.212 26 L C 2.227 179.118 176.870 0.034 0.000 1.080 26 L CA 2.458 57.312 54.840 0.023 0.000 0.754 26 L CB -1.227 40.838 42.059 0.011 0.000 0.893 26 L HN 0.311 nan 8.230 nan 0.000 0.433 27 G N -1.205 107.608 108.800 0.022 0.000 2.418 27 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 27 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 27 G C 1.592 176.542 174.900 0.082 0.000 1.158 27 G CA 0.846 45.968 45.100 0.036 0.000 0.771 27 G HN 0.650 nan 8.290 nan 0.000 0.545 28 A N 0.287 123.143 122.820 0.060 0.000 1.858 28 A HA 0.041 4.361 4.320 0.000 0.000 0.216 28 A C 2.615 180.291 177.584 0.154 0.000 1.190 28 A CA 1.963 54.059 52.037 0.100 0.000 0.617 28 A CB -0.879 18.151 19.000 0.050 0.000 0.827 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 V N 0.328 120.300 119.914 0.097 0.000 2.317 29 V HA -0.327 3.793 4.120 0.000 0.000 0.251 29 V C 2.574 178.723 176.094 0.093 0.000 1.065 29 V CA 2.274 64.625 62.300 0.084 0.000 1.049 29 V CB -0.885 30.971 31.823 0.054 0.000 0.651 29 V HN 0.568 nan 8.190 nan 0.000 0.450 30 L N -1.612 119.671 121.223 0.099 0.000 2.109 30 L HA -0.097 4.243 4.340 0.000 0.000 0.207 30 L C 2.361 179.304 176.870 0.121 0.000 1.086 30 L CA 1.525 56.419 54.840 0.090 0.000 0.760 30 L CB -0.619 41.488 42.059 0.079 0.000 0.910 30 L HN 0.355 nan 8.230 nan 0.000 0.437 31 F N 1.164 121.137 119.950 0.038 0.000 2.171 31 F HA -0.226 4.301 4.527 0.000 0.000 0.300 31 F C 2.493 178.353 175.800 0.100 0.000 1.090 31 F CA 1.791 59.824 58.000 0.056 0.000 1.293 31 F CB -0.082 38.927 39.000 0.015 0.000 1.013 31 F HN 0.093 nan 8.300 nan 0.000 0.486 32 E N 0.524 120.823 120.200 0.166 0.000 2.001 32 E HA -0.311 4.039 4.350 0.000 0.000 0.195 32 E C 2.547 179.142 176.600 -0.008 0.000 1.002 32 E CA 1.342 57.798 56.400 0.092 0.000 0.819 32 E CB -0.463 29.318 29.700 0.136 0.000 0.769 32 E HN 0.375 nan 8.360 nan 0.000 0.454 33 R N -0.018 120.490 120.500 0.013 0.000 2.165 33 R HA -0.255 4.085 4.340 0.000 0.000 0.254 33 R C 2.030 178.302 176.300 -0.047 0.000 1.153 33 R CA 1.880 57.976 56.100 -0.007 0.000 0.971 33 R CB -0.328 29.978 30.300 0.009 0.000 0.878 33 R HN 0.266 nan 8.270 nan 0.000 0.449 34 A N -0.490 122.282 122.820 -0.080 0.000 1.943 34 A HA -0.040 4.280 4.320 0.000 0.000 0.213 34 A C 1.826 179.311 177.584 -0.165 0.000 1.181 34 A CA 0.478 52.453 52.037 -0.103 0.000 0.653 34 A CB -0.481 18.476 19.000 -0.073 0.000 0.833 34 A HN 0.482 nan 8.150 nan 0.000 0.451 35 F N 1.449 121.114 119.950 -0.475 0.000 2.146 35 F HA -0.128 4.399 4.527 0.000 0.000 0.298 35 F C 1.774 177.429 175.800 -0.241 0.000 1.096 35 F CA 1.796 59.496 58.000 -0.501 0.000 1.275 35 F CB -0.121 38.312 39.000 -0.945 0.000 1.008 35 F HN 0.218 nan 8.300 nan 0.000 0.480 36 D N 0.182 120.455 120.400 -0.212 0.000 2.077 36 D HA -0.224 4.416 4.640 0.000 0.000 0.193 36 D C 2.232 178.402 176.300 -0.216 0.000 0.989 36 D CA 1.634 55.508 54.000 -0.211 0.000 0.831 36 D CB -0.829 39.936 40.800 -0.058 0.000 0.979 36 D HN 0.403 nan 8.370 nan 0.000 0.449 37 Q N 0.174 119.893 119.800 -0.134 0.000 2.118 37 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 37 Q C 2.226 178.154 176.000 -0.119 0.000 0.998 37 Q CA 1.766 57.512 55.803 -0.095 0.000 0.872 37 Q CB -0.449 28.251 28.738 -0.064 0.000 0.925 37 Q HN 0.334 nan 8.270 nan 0.000 0.414 38 G N 0.177 108.873 108.800 -0.173 0.000 2.433 38 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 38 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 38 G C 1.447 176.230 174.900 -0.195 0.000 1.186 38 G CA 0.971 45.971 45.100 -0.167 0.000 0.779 38 G HN 0.463 nan 8.290 nan 0.000 0.543 39 A N 0.989 123.590 122.820 -0.365 0.000 1.877 39 A HA -0.076 4.244 4.320 0.000 0.000 0.216 39 A C 2.098 179.614 177.584 -0.113 0.000 1.186 39 A CA 2.060 53.907 52.037 -0.317 0.000 0.620 39 A CB -0.538 18.110 19.000 -0.587 0.000 0.822 39 A HN 0.321 nan 8.150 nan 0.000 0.443 40 D N 0.113 120.449 120.400 -0.107 0.000 2.123 40 D HA -0.143 4.497 4.640 0.000 0.000 0.196 40 D C 2.284 178.631 176.300 0.079 0.000 0.992 40 D CA 1.570 55.579 54.000 0.015 0.000 0.833 40 D CB -0.335 40.464 40.800 -0.003 0.000 0.954 40 D HN 0.438 nan 8.370 nan 0.000 0.455 41 A N 1.273 124.105 122.820 0.020 0.000 1.865 41 A HA -0.188 4.132 4.320 0.000 0.000 0.217 41 A C 2.409 180.038 177.584 0.075 0.000 1.191 41 A CA 1.172 53.231 52.037 0.038 0.000 0.623 41 A CB -0.837 18.159 19.000 -0.007 0.000 0.826 41 A HN 0.194 nan 8.150 nan 0.000 0.444 42 I N -2.043 118.562 120.570 0.058 0.000 2.163 42 I HA -0.245 3.925 4.170 0.000 0.000 0.243 42 I C 2.387 178.597 176.117 0.155 0.000 1.085 42 I CA 1.709 63.065 61.300 0.093 0.000 1.347 42 I CB -0.441 37.595 38.000 0.059 0.000 1.044 42 I HN 0.412 nan 8.210 nan 0.000 0.408 43 F N 2.011 121.967 119.950 0.010 0.000 2.126 43 F HA -0.227 4.300 4.527 0.000 0.000 0.299 43 F C 2.459 178.286 175.800 0.045 0.000 1.096 43 F CA 1.789 59.799 58.000 0.017 0.000 1.255 43 F CB -0.318 38.677 39.000 -0.007 0.000 0.997 43 F HN 0.073 nan 8.300 nan 0.000 0.479 44 E N -1.277 118.961 120.200 0.064 0.000 2.047 44 E HA -0.276 4.074 4.350 0.000 0.000 0.191 44 E C 2.289 178.905 176.600 0.028 0.000 0.987 44 E CA 1.235 57.647 56.400 0.021 0.000 0.799 44 E CB -0.720 29.078 29.700 0.163 0.000 0.752 44 E HN 0.573 nan 8.360 nan 0.000 0.449 45 H N 1.275 120.335 119.070 -0.016 0.000 2.352 45 H HA -0.107 4.449 4.556 0.000 0.000 0.299 45 H C 2.144 177.441 175.328 -0.052 0.000 1.097 45 H CA 1.162 57.194 56.048 -0.027 0.000 1.311 45 H CB -0.051 29.699 29.762 -0.021 0.000 1.377 45 H HN 0.124 nan 8.280 nan 0.000 0.504 46 L N 0.621 121.774 121.223 -0.117 0.000 2.349 46 L HA -0.135 4.205 4.340 0.000 0.000 0.220 46 L C 0.826 177.544 176.870 -0.253 0.000 1.130 46 L CA 0.843 55.572 54.840 -0.185 0.000 0.791 46 L CB -0.107 41.892 42.059 -0.100 0.000 0.918 46 L HN 0.303 nan 8.230 nan 0.000 0.444 47 N N -0.590 117.946 118.700 -0.274 0.000 2.497 47 N HA 0.070 4.810 4.740 0.000 0.000 0.284 47 N C -0.420 175.064 175.510 -0.043 0.000 1.459 47 N CA -0.105 52.805 53.050 -0.234 0.000 0.899 47 N CB 0.609 38.839 38.487 -0.428 0.000 1.316 47 N HN 0.119 nan 8.380 nan 0.000 0.500 48 E N 0.232 120.409 120.200 -0.039 0.000 2.568 48 E HA -0.034 4.316 4.350 0.000 0.000 0.262 48 E C 1.214 177.908 176.600 0.156 0.000 0.961 48 E CA 0.759 57.185 56.400 0.045 0.000 0.945 48 E CB 0.438 30.059 29.700 -0.131 0.000 0.924 48 E HN 0.563 nan 8.360 nan 0.000 0.467 49 G N 3.467 112.526 108.800 0.431 0.000 2.186 49 G HA2 -0.396 3.564 3.960 0.000 0.000 0.266 49 G HA3 -0.396 3.564 3.960 0.000 0.000 0.266 49 G C 0.965 175.969 174.900 0.174 0.000 0.982 49 G CA 1.208 46.491 45.100 0.306 0.000 0.670 49 G HN 0.524 nan 8.290 nan 0.000 0.533 50 K N -0.861 119.583 120.400 0.072 0.000 2.335 50 K HA 0.378 4.698 4.320 0.000 0.000 0.195 50 K C 1.248 177.771 176.600 -0.128 0.000 1.058 50 K CA -0.046 56.211 56.287 -0.049 0.000 0.988 50 K CB 0.265 32.722 32.500 -0.071 0.000 0.880 50 K HN 0.385 nan 8.250 nan 0.000 0.513 51 L N 1.187 122.177 121.223 -0.389 0.000 2.417 51 L HA 0.046 4.386 4.340 0.000 0.000 0.268 51 L C 1.302 178.078 176.870 -0.157 0.000 1.158 51 L CA -0.405 54.227 54.840 -0.345 0.000 0.819 51 L CB 0.467 42.169 42.059 -0.596 0.000 1.112 51 L HN 0.344 nan 8.230 nan 0.000 0.458 52 W N 3.184 124.383 121.300 -0.167 0.000 2.321 52 W HA -0.266 4.394 4.660 0.000 0.000 0.306 52 W C 2.115 178.595 176.519 -0.064 0.000 1.217 52 W CA 1.818 59.105 57.345 -0.097 0.000 1.257 52 W CB 0.109 29.525 29.460 -0.074 0.000 1.145 52 W HN 0.791 nan 8.180 nan 0.000 0.509 53 K N -0.127 120.290 120.400 0.028 0.000 2.144 53 K HA -0.297 4.023 4.320 0.000 0.000 0.209 53 K C 1.732 178.339 176.600 0.011 0.000 1.047 53 K CA 2.404 58.695 56.287 0.007 0.000 0.927 53 K CB -0.740 31.824 32.500 0.106 0.000 0.716 53 K HN 0.407 nan 8.250 nan 0.000 0.454 54 H N -0.386 118.596 119.070 -0.146 0.000 2.372 54 H HA 0.009 4.565 4.556 0.000 0.000 0.301 54 H C 2.160 177.272 175.328 -0.360 0.000 1.065 54 H CA 1.223 57.171 56.048 -0.167 0.000 1.364 54 H CB 0.016 29.723 29.762 -0.092 0.000 1.406 54 H HN 0.378 nan 8.280 nan 0.000 0.521 55 I N -0.359 120.032 120.570 -0.299 0.000 3.728 55 I HA 0.047 4.217 4.170 0.000 0.000 0.307 55 I C 2.141 177.804 176.117 -0.756 0.000 1.276 55 I CA 0.296 61.294 61.300 -0.504 0.000 1.285 55 I CB 0.012 37.910 38.000 -0.169 0.000 1.038 55 I HN 0.008 nan 8.210 nan 0.000 0.445 56 K N 2.489 122.313 120.400 -0.960 0.000 2.077 56 K HA -0.321 3.999 4.320 0.000 0.000 0.213 56 K C 2.208 178.532 176.600 -0.459 0.000 1.051 56 K CA 2.778 58.409 56.287 -1.093 0.000 0.929 56 K CB -0.520 31.404 32.500 -0.960 0.000 0.715 56 K HN 0.737 nan 8.250 nan 0.000 0.451 57 H N 0.144 119.084 119.070 -0.216 0.000 2.390 57 H HA -0.099 4.457 4.556 0.000 0.000 0.298 57 H C 1.459 176.699 175.328 -0.147 0.000 1.106 57 H CA 1.883 57.851 56.048 -0.134 0.000 1.297 57 H CB -0.523 29.172 29.762 -0.111 0.000 1.375 57 H HN 0.285 nan 8.280 nan 0.000 0.509 58 K N -0.155 120.278 120.400 0.055 0.000 2.152 58 K HA -0.154 4.166 4.320 0.000 0.000 0.206 58 K C 0.631 176.927 176.600 -0.505 0.000 1.048 58 K CA 1.738 57.865 56.287 -0.267 0.000 0.933 58 K CB -0.075 32.017 32.500 -0.680 0.000 0.721 58 K HN 0.504 nan 8.250 nan 0.000 0.447 59 Y N -0.414 119.869 120.300 -0.028 0.000 2.500 59 Y HA 0.234 4.784 4.550 0.000 0.000 0.246 59 Y C 0.155 176.077 175.900 0.037 0.000 1.146 59 Y CA -0.627 57.489 58.100 0.026 0.000 1.230 59 Y CB 0.339 38.847 38.460 0.080 0.000 1.214 59 Y HN -0.154 nan 8.280 nan 0.000 0.526 60 E N 1.901 122.185 120.200 0.140 0.000 2.028 60 E HA 0.542 4.892 4.350 0.000 0.000 0.275 60 E C 0.451 177.092 176.600 0.069 0.000 1.171 60 E CA 0.306 56.769 56.400 0.105 0.000 1.186 60 E CB -0.513 29.223 29.700 0.059 0.000 1.256 60 E HN 0.324 nan 8.360 nan 0.000 0.474 61 A N 2.264 125.125 122.820 0.069 0.000 3.232 61 A HA -0.138 4.182 4.320 0.000 0.000 0.238 61 A C 0.742 178.338 177.584 0.020 0.000 1.344 61 A CA 0.800 52.863 52.037 0.042 0.000 0.875 61 A CB -1.940 17.079 19.000 0.033 0.000 1.070 61 A HN 0.313 nan 8.150 nan 0.000 0.653 62 S N -0.921 114.788 115.700 0.015 0.000 3.082 62 S HA 0.391 4.861 4.470 0.000 0.000 0.253 62 S C -0.269 174.317 174.600 -0.022 0.000 0.961 62 S CA 0.425 58.614 58.200 -0.018 0.000 1.129 62 S CB 0.444 63.615 63.200 -0.047 0.000 1.083 62 S HN 0.790 nan 8.310 nan 0.000 0.605 63 E N 1.730 121.937 120.200 0.012 0.000 2.372 63 E HA 0.395 4.745 4.350 0.000 0.000 0.279 63 E C -0.831 175.791 176.600 0.037 0.000 0.946 63 E CA -0.402 56.012 56.400 0.023 0.000 0.769 63 E CB 1.494 31.225 29.700 0.052 0.000 1.230 63 E HN 0.226 nan 8.360 nan 0.000 0.442 64 E N 0.000 120.219 120.200 0.031 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.418 56.400 0.030 0.000 0.976 64 E CB 0.000 29.724 29.700 0.040 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440