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 3l70_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 0.000 177.598 177.584 0.023 0.000 1.274 4 A CA 0.000 52.049 52.037 0.019 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 L N 2.138 123.376 121.223 0.024 0.000 2.046 5 L HA -0.163 4.177 4.340 0.000 0.000 0.208 5 L C 2.336 179.230 176.870 0.040 0.000 1.077 5 L CA 1.476 56.329 54.840 0.022 0.000 0.747 5 L CB -0.425 41.649 42.059 0.025 0.000 0.896 5 L HN 0.829 nan 8.230 nan 0.000 0.432 6 L N -0.441 120.820 121.223 0.063 0.000 2.012 6 L HA -0.247 4.093 4.340 0.000 0.000 0.210 6 L C 2.870 179.814 176.870 0.122 0.000 1.073 6 L CA 1.539 56.443 54.840 0.106 0.000 0.748 6 L CB -0.575 41.538 42.059 0.090 0.000 0.891 6 L HN 0.256 nan 8.230 nan 0.000 0.431 7 R N -0.470 120.081 120.500 0.085 0.000 2.075 7 R HA -0.139 4.201 4.340 0.000 0.000 0.232 7 R C 2.371 178.735 176.300 0.107 0.000 1.126 7 R CA 1.155 57.319 56.100 0.107 0.000 0.963 7 R CB -0.231 30.107 30.300 0.062 0.000 0.858 7 R HN 0.474 nan 8.270 nan 0.000 0.435 8 Q N 0.133 119.958 119.800 0.041 0.000 2.050 8 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 8 Q C 2.255 178.211 176.000 -0.073 0.000 0.980 8 Q CA 1.612 57.411 55.803 -0.007 0.000 0.840 8 Q CB -0.201 28.524 28.738 -0.020 0.000 0.898 8 Q HN 0.352 nan 8.270 nan 0.000 0.424 9 A N 0.658 123.416 122.820 -0.103 0.000 1.865 9 A HA -0.260 4.060 4.320 0.000 0.000 0.217 9 A C 1.953 179.256 177.584 -0.468 0.000 1.191 9 A CA 1.687 53.518 52.037 -0.342 0.000 0.623 9 A CB -1.139 17.716 19.000 -0.241 0.000 0.826 9 A HN 0.518 nan 8.150 nan 0.000 0.444 10 Y N 1.269 121.460 120.300 -0.182 0.000 2.053 10 Y HA -0.259 4.291 4.550 0.000 0.000 0.277 10 Y C 2.817 178.694 175.900 -0.038 0.000 1.159 10 Y CA 2.094 60.200 58.100 0.009 0.000 1.125 10 Y CB -0.623 37.907 38.460 0.117 0.000 0.969 10 Y HN 0.295 nan 8.280 nan 0.000 0.492 11 S N 0.176 115.847 115.700 -0.049 0.000 2.348 11 S HA -0.216 4.254 4.470 0.000 0.000 0.221 11 S C 2.221 176.711 174.600 -0.184 0.000 1.033 11 S CA 1.336 59.465 58.200 -0.119 0.000 1.010 11 S CB -0.897 62.316 63.200 0.022 0.000 0.891 11 S HN 0.657 nan 8.310 nan 0.000 0.442 12 A N 0.572 123.286 122.820 -0.178 0.000 1.898 12 A HA 0.160 4.480 4.320 0.000 0.000 0.214 12 A C 2.008 179.459 177.584 -0.222 0.000 1.183 12 A CA 0.979 52.912 52.037 -0.173 0.000 0.622 12 A CB -0.351 18.558 19.000 -0.151 0.000 0.824 12 A HN 0.448 nan 8.150 nan 0.000 0.444 13 L N -3.020 117.975 121.223 -0.379 0.000 2.435 13 L HA 0.223 4.563 4.340 0.000 0.000 0.195 13 L C 2.124 178.905 176.870 -0.147 0.000 1.072 13 L CA 0.423 55.025 54.840 -0.396 0.000 0.833 13 L CB -0.481 41.133 42.059 -0.743 0.000 1.081 13 L HN 0.357 nan 8.230 nan 0.000 0.485 14 F N -0.058 119.871 119.950 -0.035 0.000 2.743 14 F HA 0.103 4.630 4.527 0.000 0.000 0.297 14 F C 2.640 178.397 175.800 -0.072 0.000 1.131 14 F CA -0.090 57.982 58.000 0.121 0.000 1.426 14 F CB -0.043 39.078 39.000 0.202 0.000 1.116 14 F HN -0.050 nan 8.300 nan 0.000 0.583 15 R N 1.316 121.675 120.500 -0.234 0.000 2.064 15 R HA 0.001 4.341 4.340 0.000 0.000 0.228 15 R C 0.549 176.799 176.300 -0.083 0.000 1.144 15 R CA 0.918 56.818 56.100 -0.333 0.000 0.932 15 R CB -0.001 30.006 30.300 -0.487 0.000 0.833 15 R HN 0.047 nan 8.270 nan 0.000 0.429 16 R N 0.618 121.090 120.500 -0.047 0.000 2.248 16 R HA 0.074 4.414 4.340 0.000 0.000 0.328 16 R C 0.879 177.218 176.300 0.065 0.000 1.067 16 R CA 0.005 56.106 56.100 0.001 0.000 0.924 16 R CB 1.152 31.446 30.300 -0.009 0.000 1.013 16 R HN 0.234 nan 8.270 nan 0.000 0.454 17 T N 0.548 115.130 114.554 0.046 0.000 2.802 17 T HA -0.257 4.093 4.350 0.000 0.000 0.269 17 T C 1.918 176.686 174.700 0.114 0.000 1.062 17 T CA 2.072 64.209 62.100 0.062 0.000 1.133 17 T CB -0.108 68.757 68.868 -0.005 0.000 0.852 17 T HN 0.736 nan 8.240 nan 0.000 0.485 18 S N 1.860 117.604 115.700 0.074 0.000 2.355 18 S HA -0.149 4.321 4.470 0.000 0.000 0.222 18 S C 2.340 176.988 174.600 0.081 0.000 1.031 18 S CA 1.575 59.815 58.200 0.066 0.000 0.993 18 S CB -1.169 62.052 63.200 0.034 0.000 0.859 18 S HN 0.700 nan 8.310 nan 0.000 0.453 19 T N -1.257 113.340 114.554 0.073 0.000 2.951 19 T HA 0.038 4.388 4.350 0.000 0.000 0.268 19 T C 1.454 176.210 174.700 0.094 0.000 1.073 19 T CA 0.779 62.907 62.100 0.048 0.000 1.134 19 T CB -0.790 68.078 68.868 -0.000 0.000 0.884 19 T HN 0.330 nan 8.240 nan 0.000 0.479 20 F N 2.681 122.658 119.950 0.045 0.000 2.113 20 F HA 0.189 4.716 4.527 0.000 0.000 0.297 20 F C 2.618 178.461 175.800 0.070 0.000 1.103 20 F CA 0.855 58.920 58.000 0.108 0.000 1.248 20 F CB -0.784 38.274 39.000 0.096 0.000 0.999 20 F HN 0.249 nan 8.300 nan 0.000 0.475 21 A N 0.121 123.120 122.820 0.297 0.000 1.902 21 A HA -0.154 4.166 4.320 0.000 0.000 0.217 21 A C 2.131 179.746 177.584 0.052 0.000 1.181 21 A CA 1.635 53.779 52.037 0.178 0.000 0.623 21 A CB -1.241 17.844 19.000 0.142 0.000 0.818 21 A HN 0.480 nan 8.150 nan 0.000 0.443 22 L N -0.356 120.889 121.223 0.037 0.000 2.046 22 L HA -0.139 4.201 4.340 0.000 0.000 0.208 22 L C 2.564 179.416 176.870 -0.030 0.000 1.077 22 L CA 2.496 57.338 54.840 0.004 0.000 0.747 22 L CB -0.594 41.467 42.059 0.002 0.000 0.896 22 L HN 0.374 nan 8.230 nan 0.000 0.432 23 T N -1.599 112.913 114.554 -0.069 0.000 2.867 23 T HA -0.141 4.209 4.350 0.000 0.000 0.268 23 T C 1.914 176.542 174.700 -0.121 0.000 1.057 23 T CA 1.408 63.445 62.100 -0.105 0.000 1.136 23 T CB -0.192 68.590 68.868 -0.144 0.000 0.874 23 T HN 0.159 nan 8.240 nan 0.000 0.466 24 V N 0.994 120.816 119.914 -0.154 0.000 2.270 24 V HA -0.131 3.989 4.120 0.000 0.000 0.245 24 V C 2.611 178.676 176.094 -0.048 0.000 1.043 24 V CA 1.270 63.499 62.300 -0.118 0.000 1.014 24 V CB -0.603 31.178 31.823 -0.070 0.000 0.645 24 V HN 0.296 nan 8.190 nan 0.000 0.447 25 V N -0.289 119.613 119.914 -0.020 0.000 2.233 25 V HA -0.260 3.860 4.120 0.000 0.000 0.247 25 V C 2.387 178.485 176.094 0.005 0.000 1.050 25 V CA 2.284 64.584 62.300 -0.000 0.000 1.010 25 V CB -0.649 31.180 31.823 0.009 0.000 0.637 25 V HN 0.504 nan 8.190 nan 0.000 0.444 26 L N 1.097 122.320 121.223 -0.001 0.000 2.131 26 L HA -0.044 4.296 4.340 0.000 0.000 0.210 26 L C 2.238 179.119 176.870 0.019 0.000 1.092 26 L CA 2.231 57.075 54.840 0.008 0.000 0.759 26 L CB -1.130 40.927 42.059 -0.003 0.000 0.903 26 L HN 0.302 nan 8.230 nan 0.000 0.435 27 G N -1.364 107.438 108.800 0.003 0.000 2.402 27 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 27 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 27 G C 1.590 176.528 174.900 0.064 0.000 1.162 27 G CA 0.657 45.768 45.100 0.018 0.000 0.777 27 G HN 0.584 nan 8.290 nan 0.000 0.539 28 A N 0.282 123.125 122.820 0.039 0.000 1.873 28 A HA 0.096 4.416 4.320 0.000 0.000 0.215 28 A C 2.593 180.259 177.584 0.136 0.000 1.186 28 A CA 1.722 53.807 52.037 0.080 0.000 0.616 28 A CB -0.757 18.261 19.000 0.030 0.000 0.823 28 A HN 0.232 nan 8.150 nan 0.000 0.442 29 V N 0.371 120.336 119.914 0.084 0.000 2.282 29 V HA -0.306 3.814 4.120 0.000 0.000 0.249 29 V C 2.565 178.713 176.094 0.090 0.000 1.057 29 V CA 2.224 64.570 62.300 0.076 0.000 1.032 29 V CB -0.795 31.057 31.823 0.048 0.000 0.645 29 V HN 0.576 nan 8.190 nan 0.000 0.447 30 L N -1.666 119.615 121.223 0.097 0.000 2.156 30 L HA -0.098 4.242 4.340 0.000 0.000 0.208 30 L C 2.339 179.286 176.870 0.129 0.000 1.095 30 L CA 1.402 56.297 54.840 0.092 0.000 0.770 30 L CB -0.605 41.502 42.059 0.079 0.000 0.914 30 L HN 0.349 nan 8.230 nan 0.000 0.439 31 F N 1.229 121.199 119.950 0.034 0.000 2.134 31 F HA -0.219 4.308 4.527 0.000 0.000 0.299 31 F C 2.520 178.381 175.800 0.102 0.000 1.097 31 F CA 1.812 59.844 58.000 0.053 0.000 1.264 31 F CB -0.065 38.939 39.000 0.007 0.000 1.001 31 F HN 0.074 nan 8.300 nan 0.000 0.479 32 E N 0.279 120.579 120.200 0.165 0.000 2.023 32 E HA -0.294 4.056 4.350 0.000 0.000 0.196 32 E C 2.553 179.162 176.600 0.015 0.000 1.003 32 E CA 1.367 57.824 56.400 0.095 0.000 0.809 32 E CB -0.339 29.440 29.700 0.131 0.000 0.755 32 E HN 0.372 nan 8.360 nan 0.000 0.449 33 R N 0.033 120.545 120.500 0.020 0.000 2.112 33 R HA -0.236 4.104 4.340 0.000 0.000 0.242 33 R C 2.247 178.523 176.300 -0.039 0.000 1.137 33 R CA 1.744 57.843 56.100 -0.001 0.000 0.944 33 R CB -0.398 29.909 30.300 0.011 0.000 0.857 33 R HN 0.250 nan 8.270 nan 0.000 0.435 34 A N 0.349 123.133 122.820 -0.060 0.000 1.845 34 A HA -0.197 4.123 4.320 0.000 0.000 0.215 34 A C 2.044 179.537 177.584 -0.151 0.000 1.195 34 A CA 1.392 53.375 52.037 -0.090 0.000 0.616 34 A CB -0.963 17.994 19.000 -0.071 0.000 0.832 34 A HN 0.523 nan 8.150 nan 0.000 0.443 35 F N 1.396 121.077 119.950 -0.449 0.000 2.120 35 F HA -0.240 4.288 4.527 0.000 0.000 0.300 35 F C 1.845 177.503 175.800 -0.237 0.000 1.095 35 F CA 2.243 59.952 58.000 -0.485 0.000 1.249 35 F CB -0.191 38.238 39.000 -0.953 0.000 0.995 35 F HN 0.271 nan 8.300 nan 0.000 0.480 36 D N -0.156 120.135 120.400 -0.181 0.000 2.097 36 D HA -0.187 4.453 4.640 0.000 0.000 0.197 36 D C 2.268 178.448 176.300 -0.200 0.000 0.984 36 D CA 1.388 55.276 54.000 -0.187 0.000 0.826 36 D CB -0.642 40.134 40.800 -0.041 0.000 0.973 36 D HN 0.449 nan 8.370 nan 0.000 0.460 37 Q N 0.202 119.920 119.800 -0.136 0.000 2.077 37 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 37 Q C 2.269 178.193 176.000 -0.127 0.000 0.989 37 Q CA 1.632 57.375 55.803 -0.099 0.000 0.853 37 Q CB -0.386 28.311 28.738 -0.068 0.000 0.907 37 Q HN 0.305 nan 8.270 nan 0.000 0.418 38 G N 0.350 109.037 108.800 -0.188 0.000 2.421 38 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 38 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 38 G C 1.462 176.232 174.900 -0.217 0.000 1.171 38 G CA 0.915 45.902 45.100 -0.189 0.000 0.775 38 G HN 0.441 nan 8.290 nan 0.000 0.543 39 A N 1.238 123.828 122.820 -0.384 0.000 1.865 39 A HA -0.100 4.220 4.320 0.000 0.000 0.217 39 A C 2.105 179.628 177.584 -0.103 0.000 1.191 39 A CA 2.089 53.931 52.037 -0.325 0.000 0.623 39 A CB -0.614 18.064 19.000 -0.537 0.000 0.826 39 A HN 0.312 nan 8.150 nan 0.000 0.444 40 D N 0.044 120.387 120.400 -0.095 0.000 2.104 40 D HA -0.140 4.500 4.640 0.000 0.000 0.194 40 D C 2.279 178.628 176.300 0.082 0.000 0.994 40 D CA 1.614 55.623 54.000 0.016 0.000 0.830 40 D CB -0.394 40.401 40.800 -0.009 0.000 0.959 40 D HN 0.439 nan 8.370 nan 0.000 0.452 41 A N 1.162 123.996 122.820 0.022 0.000 1.883 41 A HA -0.181 4.139 4.320 0.000 0.000 0.217 41 A C 2.402 180.031 177.584 0.075 0.000 1.186 41 A CA 1.102 53.163 52.037 0.039 0.000 0.624 41 A CB -0.776 18.217 19.000 -0.012 0.000 0.822 41 A HN 0.194 nan 8.150 nan 0.000 0.444 42 I N -2.198 118.403 120.570 0.051 0.000 2.179 42 I HA -0.221 3.949 4.170 0.000 0.000 0.242 42 I C 2.366 178.567 176.117 0.141 0.000 1.088 42 I CA 1.569 62.918 61.300 0.081 0.000 1.357 42 I CB -0.379 37.648 38.000 0.045 0.000 1.051 42 I HN 0.417 nan 8.210 nan 0.000 0.409 43 F N 1.998 121.958 119.950 0.017 0.000 2.134 43 F HA -0.228 4.299 4.527 0.000 0.000 0.299 43 F C 2.466 178.301 175.800 0.057 0.000 1.097 43 F CA 1.802 59.818 58.000 0.027 0.000 1.264 43 F CB -0.211 38.789 39.000 0.001 0.000 1.001 43 F HN 0.059 nan 8.300 nan 0.000 0.479 44 E N -1.346 118.943 120.200 0.148 0.000 2.106 44 E HA -0.268 4.082 4.350 0.000 0.000 0.192 44 E C 2.222 178.873 176.600 0.084 0.000 0.984 44 E CA 1.156 57.628 56.400 0.121 0.000 0.806 44 E CB -0.680 29.156 29.700 0.228 0.000 0.750 44 E HN 0.579 nan 8.360 nan 0.000 0.458 45 H N 1.222 120.291 119.070 -0.001 0.000 2.353 45 H HA -0.073 4.484 4.556 0.000 0.000 0.300 45 H C 1.983 177.271 175.328 -0.065 0.000 1.090 45 H CA 1.044 57.075 56.048 -0.028 0.000 1.327 45 H CB 0.050 29.797 29.762 -0.024 0.000 1.383 45 H HN 0.123 nan 8.280 nan 0.000 0.508 46 L N 0.659 121.798 121.223 -0.141 0.000 2.551 46 L HA -0.057 4.283 4.340 0.000 0.000 0.228 46 L C 0.582 177.288 176.870 -0.274 0.000 1.153 46 L CA 0.520 55.225 54.840 -0.224 0.000 0.851 46 L CB -0.014 41.946 42.059 -0.166 0.000 0.959 46 L HN 0.240 nan 8.230 nan 0.000 0.451 47 N N -0.345 118.202 118.700 -0.256 0.000 2.610 47 N HA 0.074 4.814 4.740 0.000 0.000 0.307 47 N C -0.504 175.014 175.510 0.013 0.000 1.813 47 N CA -0.114 52.825 53.050 -0.185 0.000 0.901 47 N CB 0.683 38.971 38.487 -0.331 0.000 1.354 47 N HN 0.071 nan 8.380 nan 0.000 0.491 48 E N 0.250 120.416 120.200 -0.057 0.000 2.480 48 E HA 0.047 4.398 4.350 0.000 0.000 0.258 48 E C 1.193 177.809 176.600 0.027 0.000 0.984 48 E CA 0.569 56.922 56.400 -0.079 0.000 0.930 48 E CB 0.420 30.006 29.700 -0.190 0.000 0.936 48 E HN 0.599 nan 8.360 nan 0.000 0.466 49 G N 3.905 112.780 108.800 0.124 0.000 2.166 49 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 49 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 49 G C 0.922 175.948 174.900 0.210 0.000 0.986 49 G CA 1.012 46.222 45.100 0.183 0.000 0.683 49 G HN 0.531 nan 8.290 nan 0.000 0.527 50 K N -0.923 119.618 120.400 0.235 0.000 2.335 50 K HA 0.375 4.695 4.320 0.000 0.000 0.195 50 K C 1.238 177.857 176.600 0.032 0.000 1.058 50 K CA 0.004 56.342 56.287 0.084 0.000 0.988 50 K CB 0.327 32.846 32.500 0.032 0.000 0.880 50 K HN 0.402 nan 8.250 nan 0.000 0.513 51 L N 0.819 121.974 121.223 -0.113 0.000 2.418 51 L HA 0.108 4.448 4.340 0.000 0.000 0.265 51 L C 1.261 178.086 176.870 -0.076 0.000 1.143 51 L CA -0.576 54.159 54.840 -0.175 0.000 0.809 51 L CB 0.526 42.337 42.059 -0.414 0.000 1.124 51 L HN 0.293 nan 8.230 nan 0.000 0.456 52 W N 2.448 123.672 121.300 -0.126 0.000 2.350 52 W HA -0.215 4.445 4.660 0.000 0.000 0.289 52 W C 2.011 178.493 176.519 -0.061 0.000 1.215 52 W CA 1.554 58.858 57.345 -0.070 0.000 1.236 52 W CB 0.163 29.591 29.460 -0.054 0.000 1.130 52 W HN 0.775 nan 8.180 nan 0.000 0.541 53 K N -0.054 120.308 120.400 -0.063 0.000 2.160 53 K HA -0.265 4.055 4.320 0.000 0.000 0.206 53 K C 1.681 178.245 176.600 -0.060 0.000 1.047 53 K CA 2.182 58.416 56.287 -0.089 0.000 0.930 53 K CB -0.601 31.870 32.500 -0.048 0.000 0.720 53 K HN 0.368 nan 8.250 nan 0.000 0.450 54 H N -0.475 118.524 119.070 -0.119 0.000 2.415 54 H HA 0.029 4.585 4.556 0.000 0.000 0.297 54 H C 2.093 177.239 175.328 -0.302 0.000 1.048 54 H CA 1.153 57.127 56.048 -0.123 0.000 1.365 54 H CB 0.113 29.845 29.762 -0.051 0.000 1.421 54 H HN 0.338 nan 8.280 nan 0.000 0.533 55 I N -0.684 119.723 120.570 -0.271 0.000 3.783 55 I HA 0.065 4.235 4.170 0.000 0.000 0.310 55 I C 2.107 177.757 176.117 -0.778 0.000 1.274 55 I CA 0.297 61.317 61.300 -0.466 0.000 1.294 55 I CB 0.046 37.974 38.000 -0.120 0.000 1.051 55 I HN -0.027 nan 8.210 nan 0.000 0.435 56 K N 2.330 122.131 120.400 -0.997 0.000 2.107 56 K HA -0.320 4.000 4.320 0.000 0.000 0.211 56 K C 2.175 178.439 176.600 -0.559 0.000 1.049 56 K CA 2.744 58.319 56.287 -1.188 0.000 0.927 56 K CB -0.509 31.341 32.500 -1.084 0.000 0.714 56 K HN 0.762 nan 8.250 nan 0.000 0.452 57 H N -0.289 118.617 119.070 -0.275 0.000 2.457 57 H HA -0.043 4.513 4.556 0.000 0.000 0.297 57 H C 1.355 176.540 175.328 -0.239 0.000 1.092 57 H CA 1.586 57.521 56.048 -0.189 0.000 1.309 57 H CB -0.341 29.334 29.762 -0.145 0.000 1.382 57 H HN 0.255 nan 8.280 nan 0.000 0.535 58 K N -0.141 120.050 120.400 -0.349 0.000 2.280 58 K HA -0.125 4.195 4.320 0.000 0.000 0.202 58 K C 0.476 176.614 176.600 -0.770 0.000 1.047 58 K CA 1.604 57.535 56.287 -0.593 0.000 0.942 58 K CB -0.003 31.861 32.500 -1.060 0.000 0.739 58 K HN 0.518 nan 8.250 nan 0.000 0.457 59 Y N -0.625 119.648 120.300 -0.046 0.000 2.448 59 Y HA 0.217 4.767 4.550 0.000 0.000 0.257 59 Y C 0.140 176.066 175.900 0.043 0.000 1.089 59 Y CA -0.746 57.370 58.100 0.027 0.000 1.245 59 Y CB 0.285 38.800 38.460 0.092 0.000 1.282 59 Y HN -0.167 nan 8.280 nan 0.000 0.529 60 E N 2.210 122.485 120.200 0.126 0.000 1.791 60 E HA 0.454 4.804 4.350 0.000 0.000 0.263 60 E C 0.751 177.392 176.600 0.069 0.000 1.213 60 E CA 0.565 57.028 56.400 0.105 0.000 0.991 60 E CB -0.455 29.273 29.700 0.047 0.000 1.068 60 E HN 0.367 nan 8.360 nan 0.000 0.417 61 A N 3.140 126.007 122.820 0.077 0.000 2.945 61 A HA -0.198 4.122 4.320 0.000 0.000 0.251 61 A C 0.833 178.435 177.584 0.030 0.000 1.355 61 A CA 1.100 53.168 52.037 0.050 0.000 0.905 61 A CB -1.949 17.075 19.000 0.040 0.000 1.104 61 A HN 0.360 nan 8.150 nan 0.000 0.733 62 S N -0.824 114.891 115.700 0.025 0.000 2.901 62 S HA 0.438 4.909 4.470 0.000 0.000 0.248 62 S C -0.343 174.257 174.600 -0.000 0.000 1.021 62 S CA 0.396 58.595 58.200 -0.002 0.000 1.090 62 S CB 0.337 63.519 63.200 -0.030 0.000 1.039 62 S HN 0.762 nan 8.310 nan 0.000 0.514 63 E N 1.618 121.837 120.200 0.031 0.000 2.372 63 E HA 0.374 4.724 4.350 0.000 0.000 0.279 63 E C -0.818 175.811 176.600 0.048 0.000 0.946 63 E CA -0.442 55.985 56.400 0.045 0.000 0.769 63 E CB 1.390 31.142 29.700 0.087 0.000 1.230 63 E HN 0.239 nan 8.360 nan 0.000 0.442 64 E N 0.000 120.225 120.200 0.042 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.422 56.400 0.036 0.000 0.976 64 E CB 0.000 29.726 29.700 0.043 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440