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 3l72_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 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 L N 2.126 123.347 121.223 -0.003 0.000 2.056 5 L HA -0.152 4.188 4.340 0.000 0.000 0.207 5 L C 2.355 179.215 176.870 -0.016 0.000 1.078 5 L CA 1.490 56.323 54.840 -0.012 0.000 0.749 5 L CB -0.360 41.696 42.059 -0.005 0.000 0.901 5 L HN 0.854 nan 8.230 nan 0.000 0.433 6 L N -0.489 120.741 121.223 0.010 0.000 2.013 6 L HA -0.267 4.073 4.340 0.000 0.000 0.212 6 L C 2.875 179.769 176.870 0.039 0.000 1.073 6 L CA 1.569 56.431 54.840 0.037 0.000 0.753 6 L CB -0.619 41.473 42.059 0.055 0.000 0.890 6 L HN 0.267 nan 8.230 nan 0.000 0.432 7 R N -0.396 120.117 120.500 0.022 0.000 2.073 7 R HA -0.164 4.176 4.340 0.000 0.000 0.234 7 R C 2.352 178.679 176.300 0.046 0.000 1.134 7 R CA 1.342 57.462 56.100 0.033 0.000 0.952 7 R CB -0.366 29.934 30.300 -0.000 0.000 0.850 7 R HN 0.474 nan 8.270 nan 0.000 0.433 8 Q N 0.266 120.064 119.800 -0.004 0.000 2.045 8 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 8 Q C 2.286 178.229 176.000 -0.095 0.000 0.991 8 Q CA 1.805 57.589 55.803 -0.032 0.000 0.851 8 Q CB -0.277 28.436 28.738 -0.041 0.000 0.911 8 Q HN 0.387 nan 8.270 nan 0.000 0.418 9 A N 0.302 123.020 122.820 -0.169 0.000 1.908 9 A HA -0.238 4.082 4.320 0.000 0.000 0.218 9 A C 1.890 179.112 177.584 -0.603 0.000 1.181 9 A CA 1.548 53.322 52.037 -0.439 0.000 0.627 9 A CB -0.899 17.807 19.000 -0.489 0.000 0.818 9 A HN 0.529 nan 8.150 nan 0.000 0.445 10 Y N 0.716 120.800 120.300 -0.360 0.000 2.060 10 Y HA -0.197 4.353 4.550 0.000 0.000 0.276 10 Y C 2.867 178.718 175.900 -0.083 0.000 1.127 10 Y CA 2.171 60.185 58.100 -0.143 0.000 1.104 10 Y CB -0.618 37.851 38.460 0.014 0.000 0.983 10 Y HN 0.274 nan 8.280 nan 0.000 0.483 11 S N 0.304 116.112 115.700 0.179 0.000 2.365 11 S HA -0.282 4.188 4.470 0.000 0.000 0.225 11 S C 2.160 176.721 174.600 -0.066 0.000 1.039 11 S CA 1.365 59.610 58.200 0.076 0.000 1.033 11 S CB -0.940 62.335 63.200 0.126 0.000 0.887 11 S HN 0.675 nan 8.310 nan 0.000 0.447 12 A N 0.844 123.607 122.820 -0.095 0.000 1.841 12 A HA 0.030 4.350 4.320 0.000 0.000 0.214 12 A C 2.043 179.549 177.584 -0.129 0.000 1.195 12 A CA 1.328 53.302 52.037 -0.106 0.000 0.611 12 A CB -0.545 18.387 19.000 -0.113 0.000 0.835 12 A HN 0.460 nan 8.150 nan 0.000 0.443 13 L N -2.661 118.420 121.223 -0.237 0.000 2.296 13 L HA 0.183 4.523 4.340 0.000 0.000 0.193 13 L C 2.421 179.332 176.870 0.068 0.000 1.123 13 L CA 0.453 55.200 54.840 -0.154 0.000 0.805 13 L CB -1.047 40.825 42.059 -0.311 0.000 1.004 13 L HN 0.367 nan 8.230 nan 0.000 0.478 14 F N 0.496 120.397 119.950 -0.082 0.000 2.333 14 F HA -0.143 4.384 4.527 0.000 0.000 0.300 14 F C 2.776 178.479 175.800 -0.163 0.000 1.083 14 F CA 0.412 58.427 58.000 0.025 0.000 1.395 14 F CB -0.322 38.695 39.000 0.027 0.000 1.056 14 F HN 0.090 nan 8.300 nan 0.000 0.529 15 R N 1.134 121.474 120.500 -0.268 0.000 2.055 15 R HA -0.020 4.320 4.340 0.000 0.000 0.228 15 R C 0.851 177.094 176.300 -0.095 0.000 1.143 15 R CA 0.681 56.565 56.100 -0.360 0.000 0.945 15 R CB -0.066 29.986 30.300 -0.413 0.000 0.841 15 R HN -0.009 nan 8.270 nan 0.000 0.429 16 R N 0.872 121.350 120.500 -0.035 0.000 2.309 16 R HA 0.025 4.365 4.340 0.000 0.000 0.331 16 R C 0.610 176.943 176.300 0.056 0.000 1.116 16 R CA 0.084 56.189 56.100 0.007 0.000 0.970 16 R CB 0.762 31.068 30.300 0.010 0.000 1.024 16 R HN 0.244 nan 8.270 nan 0.000 0.472 17 T N 0.434 115.002 114.554 0.023 0.000 2.792 17 T HA -0.265 4.085 4.350 0.000 0.000 0.268 17 T C 1.813 176.561 174.700 0.081 0.000 1.059 17 T CA 2.062 64.171 62.100 0.016 0.000 1.136 17 T CB -0.089 68.744 68.868 -0.057 0.000 0.846 17 T HN 0.719 nan 8.240 nan 0.000 0.489 18 S N 1.517 117.255 115.700 0.063 0.000 2.371 18 S HA -0.127 4.343 4.470 0.000 0.000 0.224 18 S C 2.337 176.991 174.600 0.090 0.000 1.029 18 S CA 1.446 59.685 58.200 0.064 0.000 0.978 18 S CB -1.021 62.201 63.200 0.036 0.000 0.833 18 S HN 0.693 nan 8.310 nan 0.000 0.466 19 T N -1.129 113.479 114.554 0.090 0.000 2.951 19 T HA 0.029 4.379 4.350 0.000 0.000 0.268 19 T C 1.469 176.246 174.700 0.128 0.000 1.073 19 T CA 0.761 62.908 62.100 0.079 0.000 1.134 19 T CB -0.805 68.090 68.868 0.044 0.000 0.884 19 T HN 0.316 nan 8.240 nan 0.000 0.479 20 F N 2.851 122.824 119.950 0.039 0.000 2.102 20 F HA 0.158 4.685 4.527 0.000 0.000 0.298 20 F C 2.587 178.405 175.800 0.030 0.000 1.105 20 F CA 0.859 58.900 58.000 0.067 0.000 1.239 20 F CB -0.887 38.127 39.000 0.023 0.000 0.991 20 F HN 0.260 nan 8.300 nan 0.000 0.474 21 A N 0.097 123.131 122.820 0.356 0.000 1.930 21 A HA -0.128 4.192 4.320 0.000 0.000 0.217 21 A C 2.135 179.764 177.584 0.076 0.000 1.175 21 A CA 1.556 53.722 52.037 0.215 0.000 0.627 21 A CB -1.219 17.874 19.000 0.154 0.000 0.815 21 A HN 0.456 nan 8.150 nan 0.000 0.443 22 L N -0.361 120.899 121.223 0.061 0.000 2.079 22 L HA -0.146 4.194 4.340 0.000 0.000 0.210 22 L C 2.676 179.544 176.870 -0.002 0.000 1.081 22 L CA 2.346 57.202 54.840 0.026 0.000 0.752 22 L CB -0.564 41.511 42.059 0.026 0.000 0.896 22 L HN 0.390 nan 8.230 nan 0.000 0.433 23 T N -1.630 112.906 114.554 -0.030 0.000 2.737 23 T HA -0.160 4.190 4.350 0.000 0.000 0.265 23 T C 1.944 176.590 174.700 -0.089 0.000 1.038 23 T CA 1.547 63.609 62.100 -0.063 0.000 1.144 23 T CB -0.273 68.540 68.868 -0.092 0.000 0.866 23 T HN 0.123 nan 8.240 nan 0.000 0.434 24 V N 1.385 121.212 119.914 -0.143 0.000 2.324 24 V HA -0.185 3.935 4.120 0.000 0.000 0.250 24 V C 2.606 178.674 176.094 -0.043 0.000 1.060 24 V CA 1.482 63.713 62.300 -0.116 0.000 1.042 24 V CB -0.856 30.923 31.823 -0.073 0.000 0.650 24 V HN 0.304 nan 8.190 nan 0.000 0.450 25 V N -0.341 119.565 119.914 -0.014 0.000 2.216 25 V HA -0.258 3.862 4.120 0.000 0.000 0.243 25 V C 2.363 178.464 176.094 0.011 0.000 1.044 25 V CA 2.296 64.599 62.300 0.005 0.000 0.995 25 V CB -0.704 31.127 31.823 0.013 0.000 0.633 25 V HN 0.532 nan 8.190 nan 0.000 0.446 26 L N 1.236 122.465 121.223 0.009 0.000 2.081 26 L HA -0.105 4.235 4.340 0.000 0.000 0.212 26 L C 2.244 179.131 176.870 0.027 0.000 1.080 26 L CA 2.503 57.353 54.840 0.017 0.000 0.754 26 L CB -1.200 40.865 42.059 0.011 0.000 0.893 26 L HN 0.312 nan 8.230 nan 0.000 0.433 27 G N -1.219 107.589 108.800 0.013 0.000 2.418 27 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 27 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 27 G C 1.598 176.540 174.900 0.071 0.000 1.158 27 G CA 0.774 45.890 45.100 0.028 0.000 0.771 27 G HN 0.647 nan 8.290 nan 0.000 0.545 28 A N 0.164 123.010 122.820 0.043 0.000 1.877 28 A HA 0.081 4.401 4.320 0.000 0.000 0.216 28 A C 2.608 180.279 177.584 0.145 0.000 1.186 28 A CA 1.758 53.845 52.037 0.083 0.000 0.620 28 A CB -0.764 18.254 19.000 0.030 0.000 0.822 28 A HN 0.242 nan 8.150 nan 0.000 0.443 29 V N 0.363 120.330 119.914 0.089 0.000 2.231 29 V HA -0.340 3.780 4.120 0.000 0.000 0.250 29 V C 2.634 178.781 176.094 0.087 0.000 1.058 29 V CA 2.383 64.729 62.300 0.077 0.000 1.022 29 V CB -0.856 30.997 31.823 0.049 0.000 0.640 29 V HN 0.607 nan 8.190 nan 0.000 0.445 30 L N -1.352 119.924 121.223 0.089 0.000 2.017 30 L HA -0.201 4.139 4.340 0.000 0.000 0.208 30 L C 2.390 179.318 176.870 0.097 0.000 1.073 30 L CA 2.003 56.890 54.840 0.079 0.000 0.745 30 L CB -0.779 41.325 42.059 0.074 0.000 0.894 30 L HN 0.377 nan 8.230 nan 0.000 0.432 31 F N 1.075 121.042 119.950 0.030 0.000 2.095 31 F HA -0.274 4.253 4.527 0.000 0.000 0.298 31 F C 2.514 178.368 175.800 0.090 0.000 1.104 31 F CA 2.067 60.094 58.000 0.045 0.000 1.232 31 F CB -0.240 38.759 39.000 -0.001 0.000 0.987 31 F HN 0.115 nan 8.300 nan 0.000 0.475 32 E N 0.454 120.713 120.200 0.098 0.000 2.002 32 E HA -0.352 3.998 4.350 0.000 0.000 0.205 32 E C 2.525 179.105 176.600 -0.034 0.000 1.020 32 E CA 1.619 58.045 56.400 0.045 0.000 0.856 32 E CB -0.529 29.240 29.700 0.115 0.000 0.788 32 E HN 0.383 nan 8.360 nan 0.000 0.477 33 R N -0.014 120.485 120.500 -0.001 0.000 2.227 33 R HA -0.308 4.032 4.340 0.000 0.000 0.259 33 R C 2.094 178.364 176.300 -0.050 0.000 1.139 33 R CA 2.202 58.294 56.100 -0.013 0.000 0.969 33 R CB -0.484 29.817 30.300 0.001 0.000 0.903 33 R HN 0.311 nan 8.270 nan 0.000 0.452 34 A N -0.320 122.448 122.820 -0.086 0.000 1.903 34 A HA -0.084 4.236 4.320 0.000 0.000 0.213 34 A C 1.960 179.447 177.584 -0.161 0.000 1.185 34 A CA 0.877 52.850 52.037 -0.107 0.000 0.628 34 A CB -0.661 18.286 19.000 -0.087 0.000 0.830 34 A HN 0.532 nan 8.150 nan 0.000 0.446 35 F N 1.339 121.011 119.950 -0.464 0.000 2.171 35 F HA -0.187 4.340 4.527 0.000 0.000 0.300 35 F C 1.775 177.433 175.800 -0.236 0.000 1.090 35 F CA 1.935 59.647 58.000 -0.481 0.000 1.293 35 F CB -0.062 38.375 39.000 -0.939 0.000 1.013 35 F HN 0.232 nan 8.300 nan 0.000 0.486 36 D N 0.060 120.373 120.400 -0.146 0.000 2.075 36 D HA -0.194 4.447 4.640 0.000 0.000 0.196 36 D C 2.225 178.414 176.300 -0.184 0.000 0.985 36 D CA 1.484 55.395 54.000 -0.149 0.000 0.834 36 D CB -0.703 40.083 40.800 -0.023 0.000 0.987 36 D HN 0.404 nan 8.370 nan 0.000 0.452 37 Q N 0.194 119.923 119.800 -0.118 0.000 2.082 37 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 37 Q C 2.240 178.172 176.000 -0.113 0.000 1.002 37 Q CA 1.843 57.593 55.803 -0.088 0.000 0.868 37 Q CB -0.511 28.189 28.738 -0.063 0.000 0.931 37 Q HN 0.317 nan 8.270 nan 0.000 0.414 38 G N 0.141 108.843 108.800 -0.163 0.000 2.440 38 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 38 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 38 G C 1.446 176.233 174.900 -0.189 0.000 1.154 38 G CA 1.030 46.032 45.100 -0.163 0.000 0.767 38 G HN 0.466 nan 8.290 nan 0.000 0.552 39 A N 1.093 123.713 122.820 -0.333 0.000 1.873 39 A HA -0.049 4.271 4.320 0.000 0.000 0.215 39 A C 2.106 179.634 177.584 -0.093 0.000 1.186 39 A CA 2.026 53.882 52.037 -0.301 0.000 0.616 39 A CB -0.441 18.220 19.000 -0.565 0.000 0.823 39 A HN 0.307 nan 8.150 nan 0.000 0.442 40 D N 0.321 120.675 120.400 -0.076 0.000 2.104 40 D HA -0.123 4.517 4.640 0.000 0.000 0.194 40 D C 2.272 178.633 176.300 0.103 0.000 0.994 40 D CA 1.599 55.626 54.000 0.044 0.000 0.830 40 D CB -0.518 40.296 40.800 0.022 0.000 0.959 40 D HN 0.425 nan 8.370 nan 0.000 0.452 41 A N 1.161 124.002 122.820 0.035 0.000 1.917 41 A HA -0.189 4.131 4.320 0.000 0.000 0.219 41 A C 2.416 180.043 177.584 0.073 0.000 1.182 41 A CA 1.183 53.246 52.037 0.044 0.000 0.633 41 A CB -0.803 18.192 19.000 -0.008 0.000 0.819 41 A HN 0.208 nan 8.150 nan 0.000 0.448 42 I N -2.252 118.347 120.570 0.048 0.000 2.202 42 I HA -0.204 3.966 4.170 0.000 0.000 0.242 42 I C 2.364 178.572 176.117 0.152 0.000 1.091 42 I CA 1.527 62.872 61.300 0.075 0.000 1.368 42 I CB -0.428 37.595 38.000 0.038 0.000 1.058 42 I HN 0.404 nan 8.210 nan 0.000 0.410 43 F N 2.134 122.092 119.950 0.014 0.000 2.069 43 F HA -0.233 4.294 4.527 0.000 0.000 0.298 43 F C 2.517 178.350 175.800 0.055 0.000 1.113 43 F CA 1.810 59.825 58.000 0.025 0.000 1.214 43 F CB -0.370 38.630 39.000 -0.001 0.000 0.978 43 F HN 0.054 nan 8.300 nan 0.000 0.474 44 E N -1.002 119.242 120.200 0.073 0.000 2.038 44 E HA -0.321 4.029 4.350 0.000 0.000 0.195 44 E C 2.324 178.939 176.600 0.026 0.000 1.000 44 E CA 1.487 57.901 56.400 0.024 0.000 0.803 44 E CB -0.932 28.866 29.700 0.163 0.000 0.750 44 E HN 0.583 nan 8.360 nan 0.000 0.448 45 H N 1.421 120.484 119.070 -0.012 0.000 2.353 45 H HA -0.134 4.422 4.556 0.000 0.000 0.298 45 H C 2.128 177.421 175.328 -0.058 0.000 1.103 45 H CA 1.318 57.350 56.048 -0.026 0.000 1.293 45 H CB -0.161 29.588 29.762 -0.021 0.000 1.372 45 H HN 0.125 nan 8.280 nan 0.000 0.501 46 L N 0.586 121.773 121.223 -0.061 0.000 2.450 46 L HA -0.122 4.218 4.340 0.000 0.000 0.224 46 L C 0.460 177.193 176.870 -0.228 0.000 1.149 46 L CA 0.757 55.514 54.840 -0.139 0.000 0.816 46 L CB -0.133 41.872 42.059 -0.091 0.000 0.932 46 L HN 0.282 nan 8.230 nan 0.000 0.449 47 N N -0.142 118.411 118.700 -0.245 0.000 2.679 47 N HA 0.105 4.845 4.740 0.000 0.000 0.302 47 N C -0.578 174.924 175.510 -0.013 0.000 1.941 47 N CA -0.140 52.793 53.050 -0.195 0.000 0.875 47 N CB 0.731 39.012 38.487 -0.344 0.000 1.278 47 N HN 0.072 nan 8.380 nan 0.000 0.490 48 E N 0.046 120.217 120.200 -0.048 0.000 2.414 48 E HA 0.083 4.433 4.350 0.000 0.000 0.263 48 E C 1.250 177.915 176.600 0.108 0.000 1.000 48 E CA 0.447 56.840 56.400 -0.012 0.000 0.914 48 E CB 0.619 30.215 29.700 -0.173 0.000 0.948 48 E HN 0.621 nan 8.360 nan 0.000 0.444 49 G N 3.673 112.673 108.800 0.332 0.000 2.186 49 G HA2 -0.401 3.559 3.960 0.000 0.000 0.266 49 G HA3 -0.401 3.559 3.960 0.000 0.000 0.266 49 G C 0.998 176.019 174.900 0.201 0.000 0.982 49 G CA 1.204 46.482 45.100 0.296 0.000 0.670 49 G HN 0.523 nan 8.290 nan 0.000 0.533 50 K N -0.838 119.645 120.400 0.138 0.000 2.334 50 K HA 0.373 4.693 4.320 0.000 0.000 0.195 50 K C 1.321 177.876 176.600 -0.074 0.000 1.045 50 K CA -0.027 56.261 56.287 0.001 0.000 1.004 50 K CB 0.208 32.689 32.500 -0.032 0.000 0.837 50 K HN 0.398 nan 8.250 nan 0.000 0.510 51 L N 0.739 121.789 121.223 -0.288 0.000 2.439 51 L HA 0.057 4.397 4.340 0.000 0.000 0.261 51 L C 1.300 178.073 176.870 -0.161 0.000 1.153 51 L CA -0.447 54.210 54.840 -0.304 0.000 0.808 51 L CB 0.442 42.156 42.059 -0.576 0.000 1.126 51 L HN 0.320 nan 8.230 nan 0.000 0.460 52 W N 2.359 123.560 121.300 -0.165 0.000 2.388 52 W HA -0.183 4.477 4.660 0.000 0.000 0.294 52 W C 2.047 178.520 176.519 -0.076 0.000 1.212 52 W CA 1.361 58.650 57.345 -0.092 0.000 1.271 52 W CB 0.106 29.526 29.460 -0.067 0.000 1.126 52 W HN 0.772 nan 8.180 nan 0.000 0.535 53 K N 0.014 120.402 120.400 -0.021 0.000 2.144 53 K HA -0.295 4.025 4.320 0.000 0.000 0.209 53 K C 1.659 178.227 176.600 -0.053 0.000 1.047 53 K CA 2.365 58.631 56.287 -0.035 0.000 0.927 53 K CB -0.679 31.839 32.500 0.031 0.000 0.716 53 K HN 0.386 nan 8.250 nan 0.000 0.454 54 H N 0.274 119.246 119.070 -0.162 0.000 2.266 54 H HA -0.025 4.531 4.556 0.000 0.000 0.309 54 H C 2.353 177.431 175.328 -0.416 0.000 1.054 54 H CA 1.216 57.153 56.048 -0.185 0.000 1.328 54 H CB -0.274 29.427 29.762 -0.102 0.000 1.407 54 H HN 0.302 nan 8.280 nan 0.000 0.508 55 I N 0.743 121.143 120.570 -0.284 0.000 2.800 55 I HA -0.200 3.971 4.170 0.000 0.000 0.266 55 I C 2.232 177.868 176.117 -0.801 0.000 1.249 55 I CA 1.238 62.246 61.300 -0.487 0.000 1.458 55 I CB -0.319 37.583 38.000 -0.164 0.000 1.093 55 I HN 0.153 nan 8.210 nan 0.000 0.466 56 K N 2.172 121.967 120.400 -1.007 0.000 2.077 56 K HA -0.326 3.994 4.320 0.000 0.000 0.213 56 K C 2.202 178.485 176.600 -0.528 0.000 1.051 56 K CA 2.664 58.277 56.287 -1.123 0.000 0.929 56 K CB -0.518 31.427 32.500 -0.925 0.000 0.715 56 K HN 0.793 nan 8.250 nan 0.000 0.451 57 H N -0.125 118.795 119.070 -0.249 0.000 2.460 57 H HA -0.073 4.483 4.556 0.000 0.000 0.297 57 H C 1.312 176.506 175.328 -0.223 0.000 1.103 57 H CA 1.736 57.681 56.048 -0.172 0.000 1.292 57 H CB -0.420 29.260 29.762 -0.138 0.000 1.376 57 H HN 0.276 nan 8.280 nan 0.000 0.531 58 K N -0.237 120.044 120.400 -0.198 0.000 2.360 58 K HA -0.108 4.212 4.320 0.000 0.000 0.201 58 K C 0.395 176.534 176.600 -0.768 0.000 1.046 58 K CA 1.482 57.462 56.287 -0.510 0.000 0.945 58 K CB 0.043 31.979 32.500 -0.939 0.000 0.750 58 K HN 0.519 nan 8.250 nan 0.000 0.464 59 Y N -0.847 119.435 120.300 -0.030 0.000 2.540 59 Y HA 0.224 4.774 4.550 0.000 0.000 0.257 59 Y C 0.053 175.987 175.900 0.057 0.000 1.090 59 Y CA -0.762 57.361 58.100 0.037 0.000 1.242 59 Y CB 0.319 38.838 38.460 0.098 0.000 1.325 59 Y HN -0.176 nan 8.280 nan 0.000 0.544 60 E N 2.027 122.320 120.200 0.155 0.000 1.814 60 E HA 0.492 4.842 4.350 0.000 0.000 0.264 60 E C 0.811 177.460 176.600 0.083 0.000 1.179 60 E CA 0.586 57.065 56.400 0.132 0.000 0.972 60 E CB -0.286 29.469 29.700 0.092 0.000 1.077 60 E HN 0.377 nan 8.360 nan 0.000 0.417 61 A N 2.993 125.863 122.820 0.084 0.000 3.384 61 A HA -0.188 4.133 4.320 0.000 0.000 0.260 61 A C 0.881 178.487 177.584 0.036 0.000 1.168 61 A CA 1.142 53.212 52.037 0.055 0.000 1.253 61 A CB -1.849 17.177 19.000 0.044 0.000 1.122 61 A HN 0.372 nan 8.150 nan 0.000 0.934 62 S N -0.147 115.572 115.700 0.032 0.000 2.384 62 S HA 0.545 5.015 4.470 0.000 0.000 0.227 62 S C -0.405 174.201 174.600 0.010 0.000 1.257 62 S CA 0.429 58.632 58.200 0.005 0.000 1.249 62 S CB 0.284 63.468 63.200 -0.026 0.000 1.018 62 S HN 0.694 nan 8.310 nan 0.000 0.478 63 E N 1.481 121.702 120.200 0.036 0.000 2.431 63 E HA 0.207 4.557 4.350 0.000 0.000 0.287 63 E C -1.073 175.558 176.600 0.052 0.000 1.032 63 E CA -0.347 56.082 56.400 0.048 0.000 0.839 63 E CB 0.961 30.711 29.700 0.084 0.000 1.218 63 E HN 0.146 nan 8.360 nan 0.000 0.424 64 E N 0.000 120.226 120.200 0.044 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.423 56.400 0.038 0.000 0.976 64 E CB 0.000 29.727 29.700 0.046 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440