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 2qox_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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 0.799 121.200 120.400 0.003 0.000 2.139 2 K HA 0.403 4.723 4.320 0.000 0.000 0.217 2 K C 1.850 178.451 176.600 0.002 0.000 1.025 2 K CA 1.215 57.504 56.287 0.003 0.000 0.947 2 K CB -0.382 32.120 32.500 0.003 0.000 0.897 2 K HN 0.207 nan 8.250 nan 0.000 0.457 3 A N 1.779 124.600 122.820 0.002 0.000 1.969 3 A HA -0.134 4.186 4.320 0.000 0.000 0.218 3 A C 2.070 179.655 177.584 0.002 0.000 1.169 3 A CA 1.317 53.355 52.037 0.002 0.000 0.635 3 A CB -0.421 18.580 19.000 0.002 0.000 0.810 3 A HN 0.168 nan 8.150 nan 0.000 0.445 4 K N 0.257 120.658 120.400 0.002 0.000 2.127 4 K HA -0.224 4.096 4.320 0.000 0.000 0.208 4 K C 1.632 178.233 176.600 0.001 0.000 1.047 4 K CA 1.908 58.196 56.287 0.001 0.000 0.927 4 K CB -0.229 32.272 32.500 0.002 0.000 0.716 4 K HN 0.522 nan 8.250 nan 0.000 0.450 5 E N 0.840 121.041 120.200 0.001 0.000 2.085 5 E HA -0.147 4.203 4.350 0.000 0.000 0.194 5 E C 1.190 177.791 176.600 0.001 0.000 0.994 5 E CA 0.391 56.792 56.400 0.001 0.000 0.801 5 E CB -0.390 29.310 29.700 0.001 0.000 0.743 5 E HN 0.178 nan 8.360 nan 0.000 0.453 6 L N 0.791 122.015 121.223 0.001 0.000 2.472 6 L HA -0.023 4.317 4.340 0.000 0.000 0.273 6 L C 1.424 178.294 176.870 0.001 0.000 1.254 6 L CA 0.462 55.303 54.840 0.001 0.000 0.823 6 L CB -0.309 41.750 42.059 0.001 0.000 1.096 6 L HN 0.157 nan 8.230 nan 0.000 0.521 7 R N -0.403 120.097 120.500 0.000 0.000 4.002 7 R HA -0.196 4.144 4.340 0.000 0.000 0.443 7 R C 1.522 177.823 176.300 0.000 0.000 0.770 7 R CA 1.583 57.684 56.100 0.000 0.000 1.648 7 R CB -0.992 29.309 30.300 0.000 0.000 2.287 7 R HN 0.723 nan 8.270 nan 0.000 0.454 8 E N 1.222 121.422 120.200 0.000 0.000 2.204 8 E HA -0.024 4.326 4.350 0.000 0.000 0.194 8 E C 0.137 176.737 176.600 -0.000 0.000 0.989 8 E CA 0.823 57.222 56.400 -0.000 0.000 0.824 8 E CB -0.045 29.655 29.700 -0.000 0.000 0.756 8 E HN 0.237 nan 8.360 nan 0.000 0.477 9 K N -1.107 119.293 120.400 -0.000 0.000 5.226 9 K HA -0.203 4.117 4.320 0.000 0.000 0.572 9 K C 1.158 177.757 176.600 -0.001 0.000 2.579 9 K CA 0.811 57.098 56.287 -0.001 0.000 2.030 9 K CB -1.091 31.409 32.500 -0.001 0.000 2.527 9 K HN 0.193 nan 8.250 nan 0.000 0.150 10 S N -0.054 115.645 115.700 -0.001 0.000 2.407 10 S HA -0.324 4.146 4.470 0.000 0.000 0.244 10 S C 1.803 176.402 174.600 -0.002 0.000 1.077 10 S CA 2.337 60.536 58.200 -0.001 0.000 1.159 10 S CB -0.923 62.276 63.200 -0.002 0.000 1.045 10 S HN 0.490 nan 8.310 nan 0.000 0.438 11 V N 2.357 122.270 119.914 -0.002 0.000 2.233 11 V HA -0.338 3.782 4.120 0.000 0.000 0.256 11 V C 2.852 178.945 176.094 -0.002 0.000 1.069 11 V CA 2.675 64.974 62.300 -0.002 0.000 1.054 11 V CB -1.452 30.370 31.823 -0.002 0.000 0.664 11 V HN 0.489 nan 8.190 nan 0.000 0.453 12 E N -0.098 120.101 120.200 -0.002 0.000 2.012 12 E HA -0.191 4.159 4.350 0.000 0.000 0.197 12 E C 2.298 178.897 176.600 -0.002 0.000 1.007 12 E CA 1.476 57.875 56.400 -0.001 0.000 0.816 12 E CB -0.427 29.272 29.700 -0.001 0.000 0.762 12 E HN 0.698 nan 8.360 nan 0.000 0.451 13 E N 0.521 120.720 120.200 -0.001 0.000 2.086 13 E HA -0.229 4.121 4.350 0.000 0.000 0.205 13 E C 2.044 178.643 176.600 -0.002 0.000 1.027 13 E CA 0.856 57.255 56.400 -0.001 0.000 0.830 13 E CB -0.581 29.118 29.700 -0.001 0.000 0.751 13 E HN 0.215 nan 8.360 nan 0.000 0.456 14 L N 1.507 122.728 121.223 -0.003 0.000 2.351 14 L HA -0.202 4.138 4.340 0.000 0.000 0.220 14 L C 1.708 178.575 176.870 -0.005 0.000 1.127 14 L CA 2.149 56.987 54.840 -0.004 0.000 0.786 14 L CB -1.356 40.700 42.059 -0.004 0.000 0.914 14 L HN 0.340 nan 8.230 nan 0.000 0.443 15 N N -3.079 115.619 118.700 -0.004 0.000 2.460 15 N HA -0.084 4.656 4.740 0.000 0.000 0.193 15 N C 1.425 176.933 175.510 -0.003 0.000 1.080 15 N CA 0.772 53.819 53.050 -0.005 0.000 0.869 15 N CB -0.468 38.016 38.487 -0.004 0.000 1.201 15 N HN -0.006 nan 8.380 nan 0.000 0.457 16 T N 1.149 115.702 114.554 -0.002 0.000 2.595 16 T HA -0.244 4.106 4.350 0.000 0.000 0.264 16 T C 1.531 176.231 174.700 0.001 0.000 1.058 16 T CA 2.167 64.267 62.100 -0.000 0.000 1.166 16 T CB -0.645 68.223 68.868 -0.000 0.000 0.863 16 T HN 0.570 nan 8.240 nan 0.000 0.415 17 E N 2.450 122.651 120.200 0.000 0.000 2.114 17 E HA -0.161 4.189 4.350 0.000 0.000 0.199 17 E C 2.101 178.702 176.600 0.002 0.000 1.008 17 E CA 0.912 57.313 56.400 0.002 0.000 0.810 17 E CB -1.078 28.622 29.700 0.001 0.000 0.739 17 E HN 0.351 nan 8.360 nan 0.000 0.456 18 L N 0.273 121.495 121.223 -0.002 0.000 1.978 18 L HA -0.211 4.129 4.340 0.000 0.000 0.218 18 L C 2.160 179.030 176.870 0.000 0.000 1.075 18 L CA 2.000 56.837 54.840 -0.005 0.000 0.767 18 L CB -0.786 41.267 42.059 -0.010 0.000 0.890 18 L HN 0.272 nan 8.230 nan 0.000 0.434 19 L N 0.624 121.849 121.223 0.003 0.000 2.013 19 L HA -0.283 4.057 4.340 0.000 0.000 0.212 19 L C 2.474 179.354 176.870 0.017 0.000 1.073 19 L CA 2.096 56.941 54.840 0.009 0.000 0.753 19 L CB -1.258 40.805 42.059 0.006 0.000 0.890 19 L HN 0.406 nan 8.230 nan 0.000 0.432 20 N N -0.307 118.401 118.700 0.014 0.000 2.011 20 N HA -0.233 4.507 4.740 0.000 0.000 0.199 20 N C 1.797 177.326 175.510 0.033 0.000 1.047 20 N CA 1.950 55.010 53.050 0.017 0.000 0.863 20 N CB -0.437 38.057 38.487 0.011 0.000 1.056 20 N HN 0.300 nan 8.380 nan 0.000 0.427 21 L N 1.204 122.447 121.223 0.033 0.000 1.948 21 L HA -0.069 4.271 4.340 0.000 0.000 0.212 21 L C 1.466 178.387 176.870 0.086 0.000 1.074 21 L CA 0.381 55.253 54.840 0.054 0.000 0.753 21 L CB -0.967 41.110 42.059 0.030 0.000 0.888 21 L HN 0.229 nan 8.230 nan 0.000 0.432 22 L N 1.549 122.794 121.223 0.038 0.000 2.825 22 L HA -0.122 4.218 4.340 0.000 0.000 0.278 22 L C 0.904 177.836 176.870 0.103 0.000 1.125 22 L CA 0.163 55.017 54.840 0.024 0.000 1.023 22 L CB -0.014 42.035 42.059 -0.017 0.000 1.377 22 L HN 0.346 nan 8.230 nan 0.000 0.471 23 R N 1.804 122.458 120.500 0.256 0.000 1.384 23 R HA -0.370 3.970 4.340 0.000 0.000 0.053 23 R C 1.521 177.912 176.300 0.151 0.000 0.951 23 R CA 2.206 58.483 56.100 0.294 0.000 1.970 23 R CB -1.416 28.986 30.300 0.171 0.000 0.294 23 R HN 0.827 nan 8.270 nan 0.000 0.723 24 E N 0.463 120.718 120.200 0.091 0.000 2.187 24 E HA -0.220 4.130 4.350 0.000 0.000 0.199 24 E C 2.012 178.634 176.600 0.036 0.000 1.004 24 E CA 1.976 58.404 56.400 0.045 0.000 0.813 24 E CB 0.030 29.747 29.700 0.029 0.000 0.736 24 E HN 0.474 nan 8.360 nan 0.000 0.468 25 Q N -1.257 118.585 119.800 0.070 0.000 2.471 25 Q HA -0.021 4.319 4.340 0.000 0.000 0.241 25 Q C 1.858 177.904 176.000 0.077 0.000 0.886 25 Q CA -0.012 55.823 55.803 0.053 0.000 0.953 25 Q CB 0.002 28.773 28.738 0.056 0.000 1.108 25 Q HN 0.293 nan 8.270 nan 0.000 0.575 26 F N 2.077 122.021 119.950 -0.010 0.000 2.039 26 F HA -0.121 4.406 4.527 0.000 0.000 0.294 26 F C 1.700 177.496 175.800 -0.007 0.000 1.130 26 F CA 2.036 60.032 58.000 -0.007 0.000 1.189 26 F CB -0.442 38.554 39.000 -0.006 0.000 0.983 26 F HN 0.095 nan 8.300 nan 0.000 0.471 27 N N 0.706 119.292 118.700 -0.190 0.000 2.192 27 N HA -0.231 4.509 4.740 0.000 0.000 0.188 27 N C 1.999 177.363 175.510 -0.243 0.000 1.013 27 N CA 1.295 54.167 53.050 -0.296 0.000 0.863 27 N CB -0.266 38.206 38.487 -0.025 0.000 0.990 27 N HN 0.364 nan 8.380 nan 0.000 0.430 28 L N 0.640 121.778 121.223 -0.141 0.000 2.043 28 L HA -0.223 4.117 4.340 0.000 0.000 0.212 28 L C 2.435 179.223 176.870 -0.136 0.000 1.075 28 L CA 1.297 56.074 54.840 -0.105 0.000 0.752 28 L CB -0.340 41.681 42.059 -0.063 0.000 0.891 28 L HN 0.145 nan 8.230 nan 0.000 0.432 29 R N -0.553 119.836 120.500 -0.185 0.000 2.097 29 R HA -0.198 4.142 4.340 0.000 0.000 0.236 29 R C 2.230 178.419 176.300 -0.185 0.000 1.135 29 R CA 1.685 57.681 56.100 -0.174 0.000 0.934 29 R CB -0.561 29.616 30.300 -0.205 0.000 0.846 29 R HN 0.223 nan 8.270 nan 0.000 0.431 30 M N 0.190 119.620 119.600 -0.283 0.000 2.065 30 M HA -0.184 4.296 4.480 0.000 0.000 0.259 30 M C 2.096 178.317 176.300 -0.132 0.000 1.071 30 M CA 1.620 56.791 55.300 -0.215 0.000 1.109 30 M CB -1.430 31.006 32.600 -0.274 0.000 1.313 30 M HN 0.248 nan 8.290 nan 0.000 0.408 31 Q N -0.217 119.508 119.800 -0.126 0.000 2.515 31 Q HA -0.054 4.286 4.340 0.000 0.000 0.215 31 Q C 1.531 177.495 176.000 -0.059 0.000 0.983 31 Q CA 1.265 57.022 55.803 -0.077 0.000 0.905 31 Q CB 0.084 28.783 28.738 -0.066 0.000 0.961 31 Q HN 0.564 nan 8.270 nan 0.000 0.503 32 A N -0.882 121.897 122.820 -0.069 0.000 2.013 32 A HA 0.338 4.658 4.320 0.000 0.000 0.204 32 A C 1.930 179.488 177.584 -0.043 0.000 1.262 32 A CA 0.627 52.635 52.037 -0.048 0.000 0.800 32 A CB -0.255 18.716 19.000 -0.048 0.000 0.909 32 A HN 0.398 nan 8.150 nan 0.000 0.472 33 A N 0.718 123.504 122.820 -0.056 0.000 1.832 33 A HA 0.039 4.359 4.320 0.000 0.000 0.214 33 A C 1.830 179.392 177.584 -0.036 0.000 1.204 33 A CA 1.600 53.610 52.037 -0.045 0.000 0.606 33 A CB -1.076 17.891 19.000 -0.054 0.000 0.849 33 A HN 0.943 nan 8.150 nan 0.000 0.445 34 S N 0.307 115.981 115.700 -0.042 0.000 3.870 34 S HA 0.446 4.916 4.470 0.000 0.000 0.198 34 S C 1.047 175.631 174.600 -0.026 0.000 1.336 34 S CA 0.262 58.443 58.200 -0.031 0.000 1.049 34 S CB -1.467 61.713 63.200 -0.034 0.000 1.412 34 S HN 1.885 nan 8.310 nan 0.000 0.448 35 G N 1.334 110.121 108.800 -0.023 0.000 2.564 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 35 G C -0.166 174.723 174.900 -0.019 0.000 1.242 35 G CA 0.051 45.140 45.100 -0.017 0.000 0.951 35 G HN 0.963 nan 8.290 nan 0.000 0.564 36 Q N -2.117 117.675 119.800 -0.014 0.000 0.431 36 Q HA -0.116 4.224 4.340 0.000 0.000 0.333 36 Q C 0.606 176.600 176.000 -0.010 0.000 1.085 36 Q CA 0.616 56.411 55.803 -0.013 0.000 0.268 36 Q CB -0.644 28.082 28.738 -0.020 0.000 5.583 36 Q HN 2.067 nan 8.270 nan 0.000 0.319 37 L N 0.735 121.953 121.223 -0.007 0.000 3.339 37 L HA -0.270 4.070 4.340 0.000 0.000 0.610 37 L C 0.636 177.515 176.870 0.015 0.000 1.015 37 L CA 0.470 55.310 54.840 0.000 0.000 1.223 37 L CB -0.112 41.940 42.059 -0.012 0.000 1.327 37 L HN 0.613 nan 8.230 nan 0.000 0.716 38 Q N 2.835 122.651 119.800 0.027 0.000 2.320 38 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 38 Q C -0.022 176.018 176.000 0.067 0.000 0.910 38 Q CA 0.437 56.259 55.803 0.032 0.000 0.946 38 Q CB 0.395 29.147 28.738 0.022 0.000 1.062 38 Q HN 0.709 nan 8.270 nan 0.000 0.503 39 Q N 0.689 120.551 119.800 0.104 0.000 2.849 39 Q HA 0.173 4.513 4.340 0.000 0.000 0.289 39 Q C 0.770 176.905 176.000 0.225 0.000 1.012 39 Q CA -0.161 55.793 55.803 0.253 0.000 0.899 39 Q CB 1.062 29.951 28.738 0.253 0.000 1.235 39 Q HN 0.205 nan 8.270 nan 0.000 0.457 40 S N 0.473 116.287 115.700 0.189 0.000 2.370 40 S HA -0.310 4.160 4.470 0.000 0.000 0.226 40 S C 1.765 176.438 174.600 0.121 0.000 1.033 40 S CA 1.859 60.124 58.200 0.107 0.000 1.011 40 S CB -0.745 62.499 63.200 0.074 0.000 0.852 40 S HN 0.886 nan 8.310 nan 0.000 0.457 41 H N 0.761 119.828 119.070 -0.005 0.000 2.472 41 H HA -0.067 4.489 4.556 0.000 0.000 0.296 41 H C 1.826 177.152 175.328 -0.003 0.000 1.120 41 H CA 1.143 57.189 56.048 -0.003 0.000 1.250 41 H CB -0.441 29.320 29.762 -0.003 0.000 1.366 41 H HN 0.292 nan 8.280 nan 0.000 0.524 42 L N 0.624 121.586 121.223 -0.434 0.000 1.976 42 L HA -0.105 4.235 4.340 0.000 0.000 0.209 42 L C 2.749 179.532 176.870 -0.146 0.000 1.071 42 L CA 1.537 56.160 54.840 -0.363 0.000 0.746 42 L CB -0.857 41.027 42.059 -0.292 0.000 0.890 42 L HN 0.409 nan 8.230 nan 0.000 0.432 43 L N -0.794 120.380 121.223 -0.083 0.000 2.127 43 L HA -0.272 4.068 4.340 0.000 0.000 0.211 43 L C 2.607 179.461 176.870 -0.027 0.000 1.089 43 L CA 1.238 56.052 54.840 -0.043 0.000 0.757 43 L CB -0.201 41.842 42.059 -0.027 0.000 0.899 43 L HN 0.239 nan 8.230 nan 0.000 0.434 44 K N 0.218 120.609 120.400 -0.016 0.000 2.020 44 K HA -0.182 4.138 4.320 0.000 0.000 0.212 44 K C 1.213 177.808 176.600 -0.008 0.000 1.050 44 K CA 1.440 57.729 56.287 0.003 0.000 0.929 44 K CB -0.252 32.268 32.500 0.033 0.000 0.714 44 K HN 0.454 nan 8.250 nan 0.000 0.443 45 Q N -0.942 118.842 119.800 -0.028 0.000 2.577 45 Q HA 0.106 4.446 4.340 0.000 0.000 0.183 45 Q C 1.193 177.178 176.000 -0.026 0.000 1.167 45 Q CA 0.613 56.399 55.803 -0.028 0.000 1.234 45 Q CB 0.208 28.914 28.738 -0.054 0.000 1.569 45 Q HN 0.015 nan 8.270 nan 0.000 0.656 46 V N -1.589 118.311 119.914 -0.023 0.000 0.558 46 V HA -0.496 3.624 4.120 0.000 0.000 0.092 46 V C 1.740 177.832 176.094 -0.004 0.000 2.022 46 V CA 2.550 64.842 62.300 -0.014 0.000 3.478 46 V CB -1.394 30.419 31.823 -0.016 0.000 0.770 46 V HN 0.743 nan 8.190 nan 0.000 0.801 47 R N 0.155 120.654 120.500 -0.002 0.000 2.127 47 R HA -0.131 4.209 4.340 0.000 0.000 0.238 47 R C 2.273 178.575 176.300 0.003 0.000 1.134 47 R CA 2.037 58.139 56.100 0.003 0.000 0.975 47 R CB -0.354 29.948 30.300 0.004 0.000 0.865 47 R HN 0.674 nan 8.270 nan 0.000 0.447 48 R N 0.371 120.872 120.500 0.001 0.000 2.093 48 R HA -0.046 4.294 4.340 0.000 0.000 0.224 48 R C 1.479 177.780 176.300 0.001 0.000 1.101 48 R CA 1.209 57.310 56.100 0.002 0.000 0.979 48 R CB -0.123 30.178 30.300 0.003 0.000 0.877 48 R HN 0.200 nan 8.270 nan 0.000 0.441 49 D N 0.585 120.984 120.400 -0.001 0.000 2.077 49 D HA -0.120 4.520 4.640 0.000 0.000 0.196 49 D C 2.017 178.317 176.300 0.001 0.000 0.986 49 D CA 1.074 55.074 54.000 -0.001 0.000 0.829 49 D CB -0.360 40.438 40.800 -0.004 0.000 0.983 49 D HN -0.114 nan 8.370 nan 0.000 0.453 50 V N 1.444 121.359 119.914 0.002 0.000 2.317 50 V HA -0.326 3.794 4.120 0.000 0.000 0.251 50 V C 2.369 178.465 176.094 0.004 0.000 1.065 50 V CA 1.950 64.253 62.300 0.004 0.000 1.049 50 V CB -1.046 30.782 31.823 0.007 0.000 0.651 50 V HN 0.240 nan 8.190 nan 0.000 0.450 51 A N 0.038 122.861 122.820 0.004 0.000 1.848 51 A HA -0.312 4.008 4.320 0.000 0.000 0.217 51 A C 2.325 179.911 177.584 0.003 0.000 1.220 51 A CA 2.475 54.515 52.037 0.004 0.000 0.645 51 A CB -0.798 18.204 19.000 0.004 0.000 0.842 51 A HN 0.476 nan 8.150 nan 0.000 0.451 52 R N -0.955 119.547 120.500 0.003 0.000 2.159 52 R HA -0.221 4.119 4.340 0.000 0.000 0.249 52 R C 2.089 178.390 176.300 0.002 0.000 1.136 52 R CA 2.105 58.206 56.100 0.002 0.000 0.951 52 R CB -1.086 29.215 30.300 0.002 0.000 0.876 52 R HN 0.450 nan 8.270 nan 0.000 0.440 53 V N 1.189 121.104 119.914 0.002 0.000 2.231 53 V HA -0.319 3.801 4.120 0.000 0.000 0.248 53 V C 2.256 178.351 176.094 0.001 0.000 1.054 53 V CA 1.986 64.287 62.300 0.001 0.000 1.015 53 V CB -0.521 31.303 31.823 0.001 0.000 0.638 53 V HN 0.361 nan 8.190 nan 0.000 0.444 54 K N -0.265 120.136 120.400 0.002 0.000 2.209 54 K HA -0.154 4.166 4.320 0.000 0.000 0.204 54 K C 2.196 178.796 176.600 0.002 0.000 1.048 54 K CA 1.798 58.086 56.287 0.002 0.000 0.940 54 K CB -0.400 32.101 32.500 0.002 0.000 0.729 54 K HN 0.607 nan 8.250 nan 0.000 0.451 55 T N 1.661 116.216 114.554 0.002 0.000 2.746 55 T HA -0.094 4.256 4.350 0.000 0.000 0.267 55 T C 1.185 175.885 174.700 0.001 0.000 1.039 55 T CA 0.634 62.735 62.100 0.002 0.000 1.142 55 T CB 0.029 68.898 68.868 0.002 0.000 0.866 55 T HN -0.034 nan 8.240 nan 0.000 0.444 56 L N 1.473 122.697 121.223 0.001 0.000 2.464 56 L HA 0.128 4.468 4.340 0.000 0.000 0.224 56 L C 1.641 178.511 176.870 0.000 0.000 1.219 56 L CA 0.278 55.119 54.840 0.001 0.000 0.831 56 L CB 0.041 42.100 42.059 0.001 0.000 1.284 56 L HN 0.179 nan 8.230 nan 0.000 0.522 57 L N -0.346 120.877 121.223 0.000 0.000 3.159 57 L HA -0.434 3.906 4.340 0.000 0.000 0.370 57 L C 1.852 178.722 176.870 -0.000 0.000 1.458 57 L CA 2.361 57.200 54.840 -0.000 0.000 3.093 57 L CB -1.360 40.698 42.059 -0.000 0.000 1.152 57 L HN 0.969 nan 8.230 nan 0.000 0.779 58 N N -0.182 118.518 118.700 0.000 0.000 2.000 58 N HA -0.247 4.493 4.740 0.000 0.000 0.197 58 N C 1.378 176.888 175.510 0.000 0.000 1.076 58 N CA 2.367 55.417 53.050 0.000 0.000 0.869 58 N CB -0.014 38.473 38.487 0.001 0.000 1.068 58 N HN 0.681 nan 8.380 nan 0.000 0.426 59 E N 1.280 121.480 120.200 0.000 0.000 2.097 59 E HA -0.210 4.140 4.350 0.000 0.000 0.196 59 E C 1.703 178.303 176.600 0.000 0.000 1.000 59 E CA 1.146 57.546 56.400 0.000 0.000 0.804 59 E CB -0.447 29.253 29.700 0.001 0.000 0.740 59 E HN 0.274 nan 8.360 nan 0.000 0.454 60 K N 0.894 121.294 120.400 0.000 0.000 2.127 60 K HA -0.043 4.277 4.320 0.000 0.000 0.208 60 K C 0.718 177.318 176.600 -0.000 0.000 1.047 60 K CA 1.106 57.392 56.287 -0.000 0.000 0.927 60 K CB -0.783 31.717 32.500 -0.000 0.000 0.716 60 K HN 0.300 nan 8.250 nan 0.000 0.450 61 A N 0.482 123.302 122.820 -0.000 0.000 2.566 61 A HA 0.321 4.641 4.320 0.000 0.000 0.245 61 A C 0.703 178.287 177.584 -0.000 0.000 1.056 61 A CA 1.050 53.087 52.037 -0.001 0.000 0.757 61 A CB -0.228 18.771 19.000 -0.001 0.000 0.979 61 A HN 0.474 nan 8.150 nan 0.000 0.508 62 G N 0.976 109.776 108.800 -0.001 0.000 2.743 62 G HA2 0.443 4.403 3.960 0.000 0.000 0.192 62 G HA3 0.443 4.403 3.960 0.000 0.000 0.192 62 G C -0.034 174.866 174.900 -0.000 0.000 1.077 62 G CA -0.013 45.087 45.100 -0.000 0.000 0.956 62 G HN 1.884 nan 8.290 nan 0.000 0.556 63 A N 0.000 122.820 122.820 -0.001 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 -0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486