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 2qbe_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.135 121.538 120.400 0.006 0.000 1.974 2 K HA 0.104 4.424 4.320 -0.000 0.000 0.226 2 K C 1.960 178.562 176.600 0.005 0.000 1.039 2 K CA 1.909 58.199 56.287 0.005 0.000 1.022 2 K CB -0.664 31.839 32.500 0.005 0.000 0.746 2 K HN 0.473 nan 8.250 nan 0.000 0.445 3 A N 1.340 124.162 122.820 0.004 0.000 2.019 3 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 3 A C 2.138 179.724 177.584 0.004 0.000 1.164 3 A CA 1.602 53.641 52.037 0.004 0.000 0.644 3 A CB -0.563 18.439 19.000 0.003 0.000 0.805 3 A HN 0.372 nan 8.150 nan 0.000 0.449 4 K N -0.385 120.018 120.400 0.004 0.000 2.211 4 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 4 K C 1.464 178.066 176.600 0.004 0.000 1.047 4 K CA 1.450 57.740 56.287 0.004 0.000 0.935 4 K CB -0.049 32.454 32.500 0.005 0.000 0.728 4 K HN 0.430 nan 8.250 nan 0.000 0.452 5 E N 0.497 120.700 120.200 0.004 0.000 2.072 5 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 5 E C 1.004 177.606 176.600 0.003 0.000 0.982 5 E CA 0.264 56.666 56.400 0.004 0.000 0.803 5 E CB -0.094 29.609 29.700 0.004 0.000 0.755 5 E HN 0.160 nan 8.360 nan 0.000 0.453 6 L N 0.878 122.103 121.223 0.003 0.000 2.472 6 L HA -0.047 4.293 4.340 -0.000 0.000 0.273 6 L C 1.515 178.386 176.870 0.002 0.000 1.254 6 L CA 0.479 55.321 54.840 0.003 0.000 0.823 6 L CB -0.417 41.643 42.059 0.002 0.000 1.096 6 L HN 0.232 nan 8.230 nan 0.000 0.521 7 R N -0.026 120.475 120.500 0.002 0.000 3.997 7 R HA -0.210 4.130 4.340 -0.000 0.000 0.431 7 R C 1.347 177.648 176.300 0.002 0.000 1.066 7 R CA 1.543 57.644 56.100 0.002 0.000 1.382 7 R CB -1.100 29.201 30.300 0.002 0.000 1.978 7 R HN 0.728 nan 8.270 nan 0.000 0.550 8 E N 0.905 121.106 120.200 0.002 0.000 2.347 8 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 8 E C 0.049 176.650 176.600 0.002 0.000 1.008 8 E CA 0.913 57.315 56.400 0.002 0.000 0.852 8 E CB -0.044 29.658 29.700 0.002 0.000 0.783 8 E HN 0.259 nan 8.360 nan 0.000 0.505 9 K N -0.671 119.730 120.400 0.001 0.000 7.487 9 K HA -0.185 4.135 4.320 -0.000 0.000 0.616 9 K C 0.828 177.429 176.600 0.001 0.000 2.591 9 K CA 0.688 56.975 56.287 0.001 0.000 1.991 9 K CB -0.810 31.691 32.500 0.001 0.000 2.106 9 K HN -0.019 nan 8.250 nan 0.000 0.261 10 S N 1.521 117.221 115.700 0.001 0.000 2.422 10 S HA -0.317 4.153 4.470 -0.000 0.000 0.248 10 S C 1.807 176.407 174.600 0.000 0.000 1.069 10 S CA 2.050 60.251 58.200 0.000 0.000 1.214 10 S CB -0.546 62.654 63.200 -0.000 0.000 1.122 10 S HN 0.480 nan 8.310 nan 0.000 0.432 11 V N 1.947 121.861 119.914 -0.000 0.000 2.236 11 V HA -0.336 3.784 4.120 -0.000 0.000 0.255 11 V C 2.413 178.507 176.094 -0.000 0.000 1.068 11 V CA 2.538 64.837 62.300 -0.000 0.000 1.044 11 V CB -1.177 30.646 31.823 -0.000 0.000 0.653 11 V HN 0.409 nan 8.190 nan 0.000 0.448 12 E N -0.265 119.936 120.200 0.000 0.000 2.070 12 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 12 E C 2.314 178.915 176.600 0.001 0.000 1.004 12 E CA 1.387 57.787 56.400 0.001 0.000 0.805 12 E CB -0.338 29.363 29.700 0.001 0.000 0.744 12 E HN 0.574 nan 8.360 nan 0.000 0.451 13 E N 0.214 120.415 120.200 0.001 0.000 2.070 13 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 13 E C 2.052 178.653 176.600 0.001 0.000 1.004 13 E CA 0.720 57.120 56.400 0.002 0.000 0.805 13 E CB -0.301 29.400 29.700 0.001 0.000 0.744 13 E HN 0.209 nan 8.360 nan 0.000 0.451 14 L N 1.203 122.426 121.223 0.000 0.000 2.043 14 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 14 L C 1.685 178.554 176.870 -0.001 0.000 1.075 14 L CA 2.110 56.950 54.840 -0.001 0.000 0.752 14 L CB -1.491 40.567 42.059 -0.002 0.000 0.891 14 L HN 0.264 nan 8.230 nan 0.000 0.432 15 N N -2.195 116.505 118.700 -0.000 0.000 2.446 15 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 15 N C 1.468 176.979 175.510 0.002 0.000 1.054 15 N CA 0.927 53.977 53.050 0.000 0.000 0.905 15 N CB -0.260 38.228 38.487 0.001 0.000 0.973 15 N HN 0.205 nan 8.380 nan 0.000 0.448 16 T N 1.335 115.890 114.554 0.003 0.000 2.612 16 T HA -0.157 4.193 4.350 -0.000 0.000 0.259 16 T C 1.792 176.495 174.700 0.005 0.000 1.065 16 T CA 1.774 63.876 62.100 0.004 0.000 1.167 16 T CB -0.370 68.501 68.868 0.004 0.000 0.863 16 T HN 0.501 nan 8.240 nan 0.000 0.407 17 E N 2.056 122.258 120.200 0.004 0.000 2.110 17 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 17 E C 2.106 178.709 176.600 0.005 0.000 0.988 17 E CA 0.633 57.036 56.400 0.005 0.000 0.804 17 E CB -0.948 28.754 29.700 0.004 0.000 0.745 17 E HN 0.187 nan 8.360 nan 0.000 0.458 18 L N 0.206 121.431 121.223 0.003 0.000 2.010 18 L HA -0.198 4.142 4.340 -0.000 0.000 0.219 18 L C 2.142 179.015 176.870 0.005 0.000 1.077 18 L CA 1.826 56.667 54.840 0.001 0.000 0.773 18 L CB -0.919 41.139 42.059 -0.002 0.000 0.892 18 L HN 0.286 nan 8.230 nan 0.000 0.436 19 L N -0.016 121.211 121.223 0.008 0.000 2.042 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 19 L C 2.422 179.303 176.870 0.018 0.000 1.076 19 L CA 1.409 56.257 54.840 0.013 0.000 0.749 19 L CB -1.282 40.783 42.059 0.011 0.000 0.893 19 L HN 0.348 nan 8.230 nan 0.000 0.432 20 N N -0.092 118.617 118.700 0.015 0.000 2.037 20 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 20 N C 1.790 177.315 175.510 0.026 0.000 1.034 20 N CA 2.121 55.181 53.050 0.016 0.000 0.861 20 N CB -0.255 38.239 38.487 0.012 0.000 1.039 20 N HN 0.359 nan 8.380 nan 0.000 0.427 21 L N -0.087 121.151 121.223 0.025 0.000 2.049 21 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 21 L C 1.025 177.924 176.870 0.048 0.000 1.074 21 L CA -0.066 54.795 54.840 0.034 0.000 0.749 21 L CB -0.983 41.086 42.059 0.018 0.000 0.907 21 L HN 0.013 nan 8.230 nan 0.000 0.439 22 L N 2.035 123.273 121.223 0.025 0.000 2.780 22 L HA -0.031 4.309 4.340 -0.000 0.000 0.275 22 L C 0.862 177.772 176.870 0.066 0.000 1.153 22 L CA 0.538 55.390 54.840 0.019 0.000 0.993 22 L CB -0.464 41.597 42.059 0.004 0.000 1.319 22 L HN 0.351 nan 8.230 nan 0.000 0.479 23 R N 2.017 122.596 120.500 0.132 0.000 3.075 23 R HA -0.355 3.985 4.340 -0.000 0.000 0.235 23 R C 1.541 177.954 176.300 0.190 0.000 0.799 23 R CA 1.987 58.242 56.100 0.258 0.000 1.783 23 R CB -1.543 28.854 30.300 0.161 0.000 1.344 23 R HN 0.855 nan 8.270 nan 0.000 0.587 24 E N 0.993 121.256 120.200 0.104 0.000 2.013 24 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 24 E C 1.979 178.611 176.600 0.053 0.000 1.018 24 E CA 2.273 58.707 56.400 0.057 0.000 0.834 24 E CB -0.302 29.419 29.700 0.035 0.000 0.770 24 E HN 0.540 nan 8.360 nan 0.000 0.459 25 Q N -0.678 119.163 119.800 0.069 0.000 2.050 25 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 25 Q C 2.141 178.198 176.000 0.094 0.000 0.980 25 Q CA 1.820 57.659 55.803 0.060 0.000 0.840 25 Q CB -0.368 28.407 28.738 0.063 0.000 0.898 25 Q HN 0.489 nan 8.270 nan 0.000 0.424 26 F N 1.224 121.167 119.950 -0.012 0.000 2.027 26 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 26 F C 1.824 177.617 175.800 -0.011 0.000 1.129 26 F CA 2.283 60.276 58.000 -0.010 0.000 1.195 26 F CB -0.400 38.595 39.000 -0.008 0.000 0.960 26 F HN 0.208 nan 8.300 nan 0.000 0.485 27 N N 0.655 119.238 118.700 -0.194 0.000 2.021 27 N HA -0.258 4.482 4.740 -0.000 0.000 0.198 27 N C 1.865 177.243 175.510 -0.219 0.000 1.041 27 N CA 1.390 54.267 53.050 -0.289 0.000 0.862 27 N CB -0.356 38.074 38.487 -0.096 0.000 1.048 27 N HN 0.241 nan 8.380 nan 0.000 0.427 28 L N 1.666 122.820 121.223 -0.115 0.000 2.034 28 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 28 L C 2.369 179.174 176.870 -0.108 0.000 1.077 28 L CA 1.750 56.534 54.840 -0.093 0.000 0.769 28 L CB -1.077 40.946 42.059 -0.060 0.000 0.890 28 L HN 0.267 nan 8.230 nan 0.000 0.435 29 R N -1.606 118.825 120.500 -0.116 0.000 2.061 29 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 29 R C 2.195 178.398 176.300 -0.161 0.000 1.140 29 R CA 1.090 57.127 56.100 -0.104 0.000 0.940 29 R CB -0.322 29.946 30.300 -0.053 0.000 0.839 29 R HN 0.200 nan 8.270 nan 0.000 0.429 30 M N 1.084 120.499 119.600 -0.308 0.000 2.089 30 M HA -0.260 4.220 4.480 -0.000 0.000 0.257 30 M C 2.339 178.521 176.300 -0.197 0.000 1.071 30 M CA 1.721 56.827 55.300 -0.323 0.000 1.096 30 M CB -1.091 31.155 32.600 -0.590 0.000 1.330 30 M HN 0.250 nan 8.290 nan 0.000 0.403 31 Q N -0.409 119.279 119.800 -0.186 0.000 2.045 31 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 31 Q C 2.048 177.996 176.000 -0.086 0.000 0.991 31 Q CA 2.548 58.279 55.803 -0.119 0.000 0.851 31 Q CB -0.118 28.557 28.738 -0.105 0.000 0.911 31 Q HN 0.524 nan 8.270 nan 0.000 0.418 32 A N 0.571 123.343 122.820 -0.081 0.000 1.858 32 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 32 A C 2.311 179.866 177.584 -0.049 0.000 1.190 32 A CA 1.914 53.918 52.037 -0.056 0.000 0.617 32 A CB -1.228 17.743 19.000 -0.049 0.000 0.827 32 A HN 0.592 nan 8.150 nan 0.000 0.443 33 A N -0.742 122.043 122.820 -0.058 0.000 1.940 33 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 33 A C 1.823 179.381 177.584 -0.044 0.000 1.176 33 A CA 1.708 53.717 52.037 -0.046 0.000 0.631 33 A CB -0.642 18.329 19.000 -0.049 0.000 0.814 33 A HN 0.402 nan 8.150 nan 0.000 0.446 34 S N -0.080 115.585 115.700 -0.058 0.000 3.149 34 S HA 0.442 4.912 4.470 -0.000 0.000 0.228 34 S C 1.253 175.829 174.600 -0.040 0.000 1.393 34 S CA 0.274 58.445 58.200 -0.049 0.000 1.224 34 S CB -0.844 62.319 63.200 -0.062 0.000 1.112 34 S HN 1.228 nan 8.310 nan 0.000 0.502 35 G N 2.125 110.906 108.800 -0.032 0.000 2.665 35 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.326 35 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.326 35 G C 0.129 175.011 174.900 -0.030 0.000 1.231 35 G CA 0.624 45.709 45.100 -0.026 0.000 0.992 35 G HN 0.572 nan 8.290 nan 0.000 0.549 36 Q N -1.388 118.396 119.800 -0.027 0.000 1.160 36 Q HA -0.176 4.164 4.340 -0.000 0.000 0.426 36 Q C 0.877 176.861 176.000 -0.027 0.000 1.014 36 Q CA 1.354 57.141 55.803 -0.028 0.000 0.499 36 Q CB -0.735 27.981 28.738 -0.037 0.000 5.099 36 Q HN 2.237 nan 8.270 nan 0.000 0.531 37 L N -0.305 120.900 121.223 -0.030 0.000 0.786 37 L HA -0.345 3.995 4.340 -0.000 0.000 0.360 37 L C 0.482 177.343 176.870 -0.015 0.000 1.005 37 L CA 0.895 55.718 54.840 -0.029 0.000 1.217 37 L CB 0.146 42.181 42.059 -0.039 0.000 0.052 37 L HN 0.711 nan 8.230 nan 0.000 0.160 38 Q N 1.803 121.598 119.800 -0.008 0.000 2.631 38 Q HA 0.171 4.511 4.340 -0.000 0.000 0.220 38 Q C -0.247 175.769 176.000 0.026 0.000 0.819 38 Q CA 0.671 56.480 55.803 0.009 0.000 0.914 38 Q CB 0.233 28.979 28.738 0.015 0.000 1.248 38 Q HN 0.790 nan 8.270 nan 0.000 0.629 39 Q N 1.487 121.304 119.800 0.028 0.000 2.288 39 Q HA 0.172 4.512 4.340 -0.000 0.000 0.258 39 Q C 0.745 176.731 176.000 -0.024 0.000 0.957 39 Q CA 0.166 56.007 55.803 0.063 0.000 0.919 39 Q CB 1.075 29.840 28.738 0.045 0.000 1.185 39 Q HN 0.221 nan 8.270 nan 0.000 0.408 40 S N 1.041 116.762 115.700 0.035 0.000 2.514 40 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 40 S C 1.484 176.063 174.600 -0.035 0.000 1.046 40 S CA 0.346 58.539 58.200 -0.012 0.000 0.914 40 S CB -0.314 62.901 63.200 0.024 0.000 0.807 40 S HN 0.897 nan 8.310 nan 0.000 0.497 41 H N 1.004 120.071 119.070 -0.004 0.000 2.557 41 H HA 0.145 4.701 4.556 0.000 0.000 0.287 41 H C 1.504 176.831 175.328 -0.002 0.000 1.043 41 H CA 0.937 56.983 56.048 -0.002 0.000 1.226 41 H CB -0.475 29.286 29.762 -0.002 0.000 1.361 41 H HN 0.255 nan 8.280 nan 0.000 0.592 42 L N 0.352 121.261 121.223 -0.524 0.000 2.109 42 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 42 L C 2.351 179.131 176.870 -0.150 0.000 1.086 42 L CA 1.132 55.749 54.840 -0.372 0.000 0.760 42 L CB -0.601 41.262 42.059 -0.327 0.000 0.910 42 L HN 0.390 nan 8.230 nan 0.000 0.437 43 L N -0.823 120.337 121.223 -0.106 0.000 2.093 43 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 43 L C 2.569 179.425 176.870 -0.024 0.000 1.085 43 L CA 0.944 55.754 54.840 -0.050 0.000 0.755 43 L CB -0.507 41.531 42.059 -0.035 0.000 0.904 43 L HN 0.213 nan 8.230 nan 0.000 0.435 44 K N 0.656 121.048 120.400 -0.013 0.000 1.991 44 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 44 K C 1.070 177.676 176.600 0.010 0.000 1.049 44 K CA 1.339 57.635 56.287 0.014 0.000 0.932 44 K CB -0.280 32.248 32.500 0.048 0.000 0.717 44 K HN 0.286 nan 8.250 nan 0.000 0.441 45 Q N -0.517 119.286 119.800 0.006 0.000 2.697 45 Q HA 0.125 4.465 4.340 -0.000 0.000 0.196 45 Q C 1.048 177.043 176.000 -0.007 0.000 1.121 45 Q CA 0.399 56.206 55.803 0.006 0.000 1.151 45 Q CB 0.476 29.220 28.738 0.009 0.000 1.250 45 Q HN 0.056 nan 8.270 nan 0.000 0.658 46 V N -1.438 118.475 119.914 -0.003 0.000 0.524 46 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 46 V C 1.955 178.051 176.094 0.004 0.000 2.204 46 V CA 2.511 64.810 62.300 -0.002 0.000 3.556 46 V CB -1.176 30.641 31.823 -0.010 0.000 0.846 46 V HN 0.862 nan 8.190 nan 0.000 0.884 47 R N -0.299 120.204 120.500 0.004 0.000 2.080 47 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 47 R C 2.328 178.633 176.300 0.009 0.000 1.137 47 R CA 2.625 58.730 56.100 0.008 0.000 0.943 47 R CB -0.210 30.095 30.300 0.008 0.000 0.846 47 R HN 0.672 nan 8.270 nan 0.000 0.431 48 R N 0.082 120.587 120.500 0.009 0.000 2.075 48 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 48 R C 1.917 178.223 176.300 0.009 0.000 1.126 48 R CA 1.711 57.817 56.100 0.010 0.000 0.963 48 R CB -0.320 29.987 30.300 0.013 0.000 0.858 48 R HN 0.242 nan 8.270 nan 0.000 0.435 49 D N -0.234 120.172 120.400 0.009 0.000 2.190 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 49 D C 1.624 177.929 176.300 0.008 0.000 0.992 49 D CA 1.011 55.017 54.000 0.009 0.000 0.854 49 D CB 0.038 40.842 40.800 0.008 0.000 0.936 49 D HN 0.000 nan 8.370 nan 0.000 0.462 50 V N 0.402 120.320 119.914 0.008 0.000 2.407 50 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 50 V C 2.337 178.435 176.094 0.007 0.000 1.041 50 V CA 1.490 63.794 62.300 0.008 0.000 1.040 50 V CB -0.632 31.196 31.823 0.009 0.000 0.671 50 V HN 0.219 nan 8.190 nan 0.000 0.455 51 A N 0.013 122.838 122.820 0.007 0.000 1.851 51 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 51 A C 2.362 179.950 177.584 0.006 0.000 1.195 51 A CA 2.253 54.294 52.037 0.007 0.000 0.622 51 A CB -0.646 18.358 19.000 0.007 0.000 0.831 51 A HN 0.445 nan 8.150 nan 0.000 0.444 52 R N -0.732 119.772 120.500 0.007 0.000 2.122 52 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 52 R C 2.125 178.428 176.300 0.005 0.000 1.129 52 R CA 2.197 58.301 56.100 0.006 0.000 0.925 52 R CB -0.752 29.552 30.300 0.007 0.000 0.850 52 R HN 0.382 nan 8.270 nan 0.000 0.431 53 V N 1.126 121.043 119.914 0.005 0.000 2.252 53 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 53 V C 2.251 178.347 176.094 0.004 0.000 1.056 53 V CA 2.020 64.323 62.300 0.004 0.000 1.022 53 V CB -0.489 31.337 31.823 0.005 0.000 0.641 53 V HN 0.380 nan 8.190 nan 0.000 0.445 54 K N -0.554 119.848 120.400 0.004 0.000 2.147 54 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 54 K C 2.265 178.867 176.600 0.003 0.000 1.049 54 K CA 1.708 57.996 56.287 0.003 0.000 0.936 54 K CB -0.326 32.176 32.500 0.003 0.000 0.722 54 K HN 0.509 nan 8.250 nan 0.000 0.446 55 T N 1.511 116.067 114.554 0.004 0.000 2.708 55 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 55 T C 0.979 175.681 174.700 0.003 0.000 1.037 55 T CA 0.659 62.761 62.100 0.003 0.000 1.146 55 T CB 0.037 68.907 68.868 0.004 0.000 0.865 55 T HN -0.055 nan 8.240 nan 0.000 0.435 56 L N 1.303 122.528 121.223 0.003 0.000 2.416 56 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 56 L C 1.572 178.443 176.870 0.002 0.000 1.200 56 L CA 0.384 55.225 54.840 0.003 0.000 0.841 56 L CB -0.020 42.041 42.059 0.003 0.000 1.299 56 L HN 0.178 nan 8.230 nan 0.000 0.538 57 L N -0.686 120.538 121.223 0.002 0.000 3.271 57 L HA -0.393 3.947 4.340 -0.000 0.000 0.385 57 L C 1.864 178.735 176.870 0.001 0.000 0.696 57 L CA 2.081 56.921 54.840 0.001 0.000 3.118 57 L CB -1.254 40.805 42.059 0.001 0.000 0.639 57 L HN 0.847 nan 8.230 nan 0.000 0.752 58 N N 0.038 118.739 118.700 0.001 0.000 2.022 58 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 58 N C 1.181 176.692 175.510 0.001 0.000 1.063 58 N CA 1.898 54.949 53.050 0.001 0.000 0.851 58 N CB -0.052 38.436 38.487 0.001 0.000 1.050 58 N HN 0.638 nan 8.380 nan 0.000 0.425 59 E N 1.849 122.050 120.200 0.001 0.000 2.147 59 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 59 E C 1.556 178.156 176.600 0.001 0.000 1.005 59 E CA 1.119 57.519 56.400 0.001 0.000 0.810 59 E CB -0.402 29.299 29.700 0.001 0.000 0.736 59 E HN 0.178 nan 8.360 nan 0.000 0.460 60 K N 0.903 121.304 120.400 0.001 0.000 2.044 60 K HA -0.000 4.320 4.320 -0.000 0.000 0.210 60 K C 0.791 177.392 176.600 0.000 0.000 1.049 60 K CA 1.117 57.404 56.287 0.001 0.000 0.927 60 K CB -0.742 31.758 32.500 0.001 0.000 0.713 60 K HN 0.297 nan 8.250 nan 0.000 0.443 61 A N 0.163 122.983 122.820 0.000 0.000 2.566 61 A HA 0.320 4.640 4.320 -0.000 0.000 0.245 61 A C 0.947 178.531 177.584 0.000 0.000 1.056 61 A CA 1.136 53.173 52.037 0.000 0.000 0.757 61 A CB -0.185 18.815 19.000 -0.000 0.000 0.979 61 A HN 0.523 nan 8.150 nan 0.000 0.508 62 G N 0.274 109.074 108.800 -0.000 0.000 2.456 62 G HA2 0.407 4.367 3.960 -0.000 0.000 0.208 62 G HA3 0.407 4.367 3.960 -0.000 0.000 0.208 62 G C 0.175 175.075 174.900 -0.000 0.000 1.004 62 G CA 0.211 45.311 45.100 0.000 0.000 0.791 62 G HN 1.828 nan 8.290 nan 0.000 0.537 63 A N 0.000 122.820 122.820 -0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486