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 2nn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNTFYDVQQL LKTFGHIVYF GDRELEIEFM LDELKELYMN HMIEKEQWAR DATA SEQUENCE AAAVLRKELE QT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.866 176.870 -0.006 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 N N -0.872 117.836 118.700 0.014 0.000 2.474 2 N HA 0.116 4.849 4.740 -0.010 0.000 0.224 2 N C 0.393 175.930 175.510 0.046 0.000 1.092 2 N CA 1.095 54.159 53.050 0.024 0.000 0.844 2 N CB 1.209 39.713 38.487 0.030 0.000 1.381 2 N HN 0.464 nan 8.380 nan 0.000 0.458 3 T N -2.740 111.859 114.554 0.075 0.000 2.910 3 T HA 0.359 4.703 4.350 -0.010 0.000 0.287 3 T C 0.792 175.588 174.700 0.160 0.000 1.050 3 T CA -0.730 61.447 62.100 0.127 0.000 1.011 3 T CB 1.278 70.241 68.868 0.158 0.000 1.195 3 T HN -0.097 nan 8.240 nan 0.000 0.540 4 F N 0.430 120.416 119.950 0.061 0.000 2.126 4 F HA -0.064 4.454 4.527 -0.015 0.000 0.299 4 F C 2.072 177.927 175.800 0.092 0.000 1.096 4 F CA 1.467 59.501 58.000 0.057 0.000 1.255 4 F CB -0.619 38.416 39.000 0.059 0.000 0.997 4 F HN 0.753 nan 8.300 nan 0.000 0.479 5 Y N 1.479 121.806 120.300 0.045 0.000 2.165 5 Y HA -0.250 4.291 4.550 -0.014 0.000 0.286 5 Y C 2.297 178.140 175.900 -0.094 0.000 1.155 5 Y CA 2.161 60.233 58.100 -0.047 0.000 1.164 5 Y CB -0.826 37.658 38.460 0.039 0.000 0.978 5 Y HN 0.108 nan 8.280 nan 0.000 0.513 6 D N -0.563 119.803 120.400 -0.056 0.000 2.123 6 D HA -0.181 4.453 4.640 -0.010 0.000 0.196 6 D C 2.374 178.558 176.300 -0.193 0.000 0.992 6 D CA 1.857 55.776 54.000 -0.134 0.000 0.833 6 D CB -0.454 40.337 40.800 -0.015 0.000 0.954 6 D HN 0.337 nan 8.370 nan 0.000 0.455 7 V N 1.132 120.934 119.914 -0.187 0.000 2.407 7 V HA -0.237 3.877 4.120 -0.010 0.000 0.248 7 V C 2.550 178.486 176.094 -0.263 0.000 1.055 7 V CA 1.437 63.620 62.300 -0.196 0.000 1.049 7 V CB -0.566 31.140 31.823 -0.195 0.000 0.662 7 V HN 0.176 nan 8.190 nan 0.000 0.455 8 Q N -0.583 118.970 119.800 -0.412 0.000 2.096 8 Q HA -0.241 4.093 4.340 -0.010 0.000 0.204 8 Q C 2.470 178.308 176.000 -0.270 0.000 0.982 8 Q CA 1.501 57.071 55.803 -0.389 0.000 0.850 8 Q CB -0.133 28.328 28.738 -0.461 0.000 0.901 8 Q HN 0.614 nan 8.270 nan 0.000 0.422 9 Q N 0.128 119.724 119.800 -0.341 0.000 2.172 9 Q HA -0.118 4.216 4.340 -0.010 0.000 0.200 9 Q C 2.125 178.069 176.000 -0.094 0.000 0.964 9 Q CA 0.680 56.336 55.803 -0.246 0.000 0.855 9 Q CB -0.348 28.203 28.738 -0.311 0.000 0.918 9 Q HN 0.280 nan 8.270 nan 0.000 0.444 10 L N 0.535 121.720 121.223 -0.063 0.000 1.994 10 L HA -0.121 4.213 4.340 -0.010 0.000 0.208 10 L C 2.052 179.039 176.870 0.195 0.000 1.071 10 L CA 1.623 56.500 54.840 0.063 0.000 0.745 10 L CB -0.726 41.353 42.059 0.033 0.000 0.892 10 L HN 0.139 nan 8.230 nan 0.000 0.431 11 L N -0.505 120.783 121.223 0.108 0.000 2.275 11 L HA -0.176 4.157 4.340 -0.010 0.000 0.215 11 L C 2.548 179.575 176.870 0.262 0.000 1.119 11 L CA 1.157 56.114 54.840 0.195 0.000 0.790 11 L CB -0.547 41.540 42.059 0.046 0.000 0.919 11 L HN 0.380 nan 8.230 nan 0.000 0.443 12 K N -0.150 120.318 120.400 0.114 0.000 2.148 12 K HA -0.132 4.181 4.320 -0.010 0.000 0.204 12 K C 1.888 178.514 176.600 0.045 0.000 1.050 12 K CA 1.328 57.657 56.287 0.070 0.000 0.942 12 K CB 0.074 32.565 32.500 -0.016 0.000 0.724 12 K HN 0.114 nan 8.250 nan 0.000 0.446 13 T N 0.266 114.831 114.554 0.018 0.000 2.881 13 T HA -0.083 4.261 4.350 -0.010 0.000 0.270 13 T C 0.612 175.107 174.700 -0.343 0.000 1.068 13 T CA 1.054 63.047 62.100 -0.179 0.000 1.131 13 T CB -0.122 68.590 68.868 -0.260 0.000 0.871 13 T HN 0.180 nan 8.240 nan 0.000 0.479 14 F N 0.066 120.067 119.950 0.085 0.000 2.639 14 F HA 0.431 4.952 4.527 -0.011 0.000 0.300 14 F C 1.739 177.589 175.800 0.084 0.000 1.109 14 F CA -0.190 57.883 58.000 0.121 0.000 1.335 14 F CB 0.186 39.299 39.000 0.189 0.000 1.014 14 F HN 0.209 nan 8.300 nan 0.000 0.537 15 G N -0.316 108.554 108.800 0.117 0.000 2.217 15 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.246 15 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.246 15 G C -0.128 174.729 174.900 -0.072 0.000 0.990 15 G CA -0.284 44.798 45.100 -0.030 0.000 0.627 15 G HN 0.472 nan 8.290 nan 0.000 0.522 16 H N 0.598 119.758 119.070 0.150 0.000 2.761 16 H HA 0.569 5.120 4.556 -0.009 0.000 0.284 16 H C 0.778 176.174 175.328 0.114 0.000 1.105 16 H CA 0.101 56.254 56.048 0.175 0.000 1.352 16 H CB 0.319 30.234 29.762 0.255 0.000 1.423 16 H HN 0.592 nan 8.280 nan 0.000 0.464 17 I N 1.336 122.005 120.570 0.165 0.000 2.502 17 I HA 0.466 4.630 4.170 -0.010 0.000 0.276 17 I C -0.577 175.591 176.117 0.086 0.000 1.057 17 I CA -1.183 60.175 61.300 0.097 0.000 1.163 17 I CB 0.684 38.720 38.000 0.059 0.000 1.288 17 I HN 0.272 nan 8.210 nan 0.000 0.479 18 V N 3.321 123.263 119.914 0.047 0.000 2.769 18 V HA 0.666 4.780 4.120 -0.010 0.000 0.312 18 V C -1.289 174.733 176.094 -0.119 0.000 1.058 18 V CA -0.824 61.425 62.300 -0.085 0.000 0.952 18 V CB 1.802 33.418 31.823 -0.344 0.000 1.019 18 V HN 0.693 nan 8.190 nan 0.000 0.445 19 Y N 3.743 123.869 120.300 -0.290 0.000 2.274 19 Y HA 0.583 5.127 4.550 -0.011 0.000 0.323 19 Y C -0.845 175.041 175.900 -0.024 0.000 1.171 19 Y CA -0.944 57.038 58.100 -0.197 0.000 1.163 19 Y CB 1.501 39.939 38.460 -0.037 0.000 1.183 19 Y HN 0.579 nan 8.280 nan 0.000 0.424 20 F N 2.666 122.399 119.950 -0.362 0.000 2.749 20 F HA 0.385 4.907 4.527 -0.009 0.000 0.300 20 F C 1.762 177.347 175.800 -0.358 0.000 1.103 20 F CA 0.105 57.947 58.000 -0.264 0.000 1.342 20 F CB 0.276 39.165 39.000 -0.186 0.000 1.098 20 F HN 0.769 nan 8.300 nan 0.000 0.586 21 G N 0.347 108.756 108.800 -0.651 0.000 2.141 21 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.242 21 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.242 21 G C -0.306 174.462 174.900 -0.221 0.000 0.982 21 G CA 0.206 45.036 45.100 -0.449 0.000 0.662 21 G HN 0.392 nan 8.290 nan 0.000 0.527 22 D N -0.995 119.287 120.400 -0.195 0.000 2.616 22 D HA 0.433 5.067 4.640 -0.010 0.000 0.238 22 D C 1.238 177.484 176.300 -0.091 0.000 1.354 22 D CA -0.749 53.202 54.000 -0.083 0.000 0.970 22 D CB 1.310 42.111 40.800 0.002 0.000 1.369 22 D HN -0.020 nan 8.370 nan 0.000 0.585 23 R N 3.050 123.478 120.500 -0.120 0.000 2.091 23 R HA -0.117 4.216 4.340 -0.010 0.000 0.238 23 R C 1.688 177.944 176.300 -0.074 0.000 1.136 23 R CA 1.973 57.982 56.100 -0.151 0.000 0.959 23 R CB -0.194 29.976 30.300 -0.216 0.000 0.856 23 R HN 0.603 nan 8.270 nan 0.000 0.437 24 E N -0.217 119.962 120.200 -0.034 0.000 2.077 24 E HA -0.182 4.161 4.350 -0.010 0.000 0.193 24 E C 1.840 178.484 176.600 0.074 0.000 0.989 24 E CA 1.492 57.898 56.400 0.010 0.000 0.800 24 E CB -0.082 29.623 29.700 0.008 0.000 0.746 24 E HN 0.399 nan 8.360 nan 0.000 0.452 25 L N 0.298 121.588 121.223 0.111 0.000 2.109 25 L HA -0.115 4.219 4.340 -0.010 0.000 0.207 25 L C 2.362 179.449 176.870 0.360 0.000 1.086 25 L CA 0.959 55.934 54.840 0.224 0.000 0.760 25 L CB -0.207 41.994 42.059 0.236 0.000 0.910 25 L HN 0.105 nan 8.230 nan 0.000 0.437 26 E N 0.377 120.697 120.200 0.201 0.000 2.072 26 E HA -0.199 4.145 4.350 -0.010 0.000 0.191 26 E C 2.276 179.001 176.600 0.208 0.000 0.985 26 E CA 1.116 57.519 56.400 0.005 0.000 0.801 26 E CB -0.016 29.576 29.700 -0.180 0.000 0.750 26 E HN 0.422 nan 8.360 nan 0.000 0.452 27 I N 1.258 121.943 120.570 0.192 0.000 2.226 27 I HA -0.273 3.891 4.170 -0.010 0.000 0.245 27 I C 2.100 178.321 176.117 0.172 0.000 1.100 27 I CA 1.236 62.658 61.300 0.204 0.000 1.374 27 I CB -0.228 37.852 38.000 0.133 0.000 1.057 27 I HN 0.139 nan 8.210 nan 0.000 0.413 28 E N 0.346 120.653 120.200 0.179 0.000 2.077 28 E HA -0.254 4.090 4.350 -0.010 0.000 0.193 28 E C 2.080 178.796 176.600 0.194 0.000 0.989 28 E CA 1.354 57.848 56.400 0.158 0.000 0.800 28 E CB -0.262 29.529 29.700 0.151 0.000 0.746 28 E HN 0.417 nan 8.360 nan 0.000 0.452 29 F N 1.503 121.550 119.950 0.161 0.000 2.075 29 F HA -0.188 4.332 4.527 -0.011 0.000 0.297 29 F C 2.307 178.157 175.800 0.085 0.000 1.113 29 F CA 1.568 59.675 58.000 0.178 0.000 1.218 29 F CB -0.206 39.016 39.000 0.369 0.000 0.984 29 F HN -0.114 nan 8.300 nan 0.000 0.472 30 M N -0.043 119.653 119.600 0.159 0.000 2.106 30 M HA -0.284 4.190 4.480 -0.010 0.000 0.259 30 M C 2.250 178.495 176.300 -0.092 0.000 1.068 30 M CA 1.810 57.102 55.300 -0.012 0.000 1.100 30 M CB -0.730 31.910 32.600 0.066 0.000 1.351 30 M HN 0.262 nan 8.290 nan 0.000 0.404 31 L N -0.332 120.880 121.223 -0.019 0.000 2.083 31 L HA -0.241 4.093 4.340 -0.010 0.000 0.209 31 L C 2.050 178.913 176.870 -0.013 0.000 1.083 31 L CA 0.982 55.822 54.840 0.001 0.000 0.752 31 L CB -0.725 41.353 42.059 0.031 0.000 0.899 31 L HN 0.317 nan 8.230 nan 0.000 0.433 32 D N -0.295 120.049 120.400 -0.094 0.000 2.097 32 D HA -0.164 4.470 4.640 -0.010 0.000 0.195 32 D C 2.127 178.296 176.300 -0.218 0.000 0.989 32 D CA 1.004 54.923 54.000 -0.135 0.000 0.827 32 D CB -0.046 40.645 40.800 -0.182 0.000 0.966 32 D HN 0.263 nan 8.370 nan 0.000 0.456 33 E N 0.730 120.695 120.200 -0.391 0.000 2.110 33 E HA -0.095 4.249 4.350 -0.010 0.000 0.193 33 E C 2.538 178.977 176.600 -0.269 0.000 0.988 33 E CA 0.233 56.364 56.400 -0.447 0.000 0.804 33 E CB -0.389 28.863 29.700 -0.747 0.000 0.745 33 E HN 0.364 nan 8.360 nan 0.000 0.458 34 L N 0.697 121.839 121.223 -0.136 0.000 2.056 34 L HA -0.150 4.184 4.340 -0.010 0.000 0.207 34 L C 2.673 179.625 176.870 0.137 0.000 1.078 34 L CA 1.224 56.089 54.840 0.041 0.000 0.749 34 L CB -0.336 41.813 42.059 0.149 0.000 0.901 34 L HN 0.086 nan 8.230 nan 0.000 0.433 35 K N -0.076 120.403 120.400 0.132 0.000 2.057 35 K HA -0.190 4.124 4.320 -0.010 0.000 0.207 35 K C 2.024 178.525 176.600 -0.165 0.000 1.049 35 K CA 1.212 57.484 56.287 -0.024 0.000 0.931 35 K CB 0.105 32.639 32.500 0.057 0.000 0.714 35 K HN 0.217 nan 8.250 nan 0.000 0.440 36 E N 0.898 121.009 120.200 -0.149 0.000 2.077 36 E HA -0.177 4.167 4.350 -0.010 0.000 0.193 36 E C 2.168 178.643 176.600 -0.207 0.000 0.989 36 E CA 0.935 57.230 56.400 -0.175 0.000 0.800 36 E CB -0.145 29.466 29.700 -0.148 0.000 0.746 36 E HN 0.364 nan 8.360 nan 0.000 0.452 37 L N 0.069 121.166 121.223 -0.210 0.000 2.012 37 L HA -0.233 4.101 4.340 -0.010 0.000 0.210 37 L C 2.648 179.397 176.870 -0.201 0.000 1.073 37 L CA 1.439 56.127 54.840 -0.254 0.000 0.748 37 L CB -0.575 41.246 42.059 -0.397 0.000 0.891 37 L HN 0.159 nan 8.230 nan 0.000 0.431 38 Y N 0.430 120.526 120.300 -0.340 0.000 2.181 38 Y HA -0.248 4.299 4.550 -0.005 0.000 0.288 38 Y C 2.561 178.209 175.900 -0.421 0.000 1.146 38 Y CA 1.429 59.295 58.100 -0.390 0.000 1.164 38 Y CB -0.316 37.718 38.460 -0.711 0.000 0.982 38 Y HN 0.060 nan 8.280 nan 0.000 0.515 39 M N 0.006 119.253 119.600 -0.590 0.000 2.202 39 M HA -0.253 4.221 4.480 -0.010 0.000 0.262 39 M C 1.163 176.988 176.300 -0.791 0.000 1.063 39 M CA 1.619 56.520 55.300 -0.665 0.000 1.097 39 M CB -0.375 31.978 32.600 -0.412 0.000 1.382 39 M HN 0.288 nan 8.290 nan 0.000 0.413 40 N N -0.477 117.875 118.700 -0.580 0.000 2.314 40 N HA -0.019 4.715 4.740 -0.010 0.000 0.200 40 N C -0.517 174.731 175.510 -0.436 0.000 1.135 40 N CA 0.239 52.984 53.050 -0.509 0.000 0.835 40 N CB 0.068 38.420 38.487 -0.225 0.000 0.989 40 N HN 0.398 nan 8.380 nan 0.000 0.478 41 H N -1.141 117.826 119.070 -0.172 0.000 2.899 41 H HA -0.156 4.393 4.556 -0.011 0.000 0.282 41 H C 0.880 176.201 175.328 -0.013 0.000 1.198 41 H CA 0.724 56.712 56.048 -0.101 0.000 1.140 41 H CB -1.932 27.779 29.762 -0.085 0.000 1.317 41 H HN 0.415 nan 8.280 nan 0.000 0.375 42 M N 0.197 119.815 119.600 0.029 0.000 2.495 42 M HA 0.232 4.706 4.480 -0.010 0.000 0.237 42 M C 1.030 177.384 176.300 0.091 0.000 1.131 42 M CA 0.673 56.022 55.300 0.080 0.000 1.032 42 M CB 0.571 33.191 32.600 0.033 0.000 1.513 42 M HN 0.296 nan 8.290 nan 0.000 0.488 43 I N -3.167 117.453 120.570 0.083 0.000 2.752 43 I HA 0.471 4.635 4.170 -0.010 0.000 0.295 43 I C -0.944 175.294 176.117 0.202 0.000 1.219 43 I CA -1.075 60.298 61.300 0.121 0.000 1.030 43 I CB 1.854 39.880 38.000 0.042 0.000 1.259 43 I HN -0.095 nan 8.210 nan 0.000 0.423 44 E N 3.619 123.917 120.200 0.164 0.000 2.408 44 E HA 0.087 4.431 4.350 -0.010 0.000 0.259 44 E C 0.378 177.042 176.600 0.106 0.000 1.110 44 E CA -0.361 56.138 56.400 0.166 0.000 0.929 44 E CB 1.385 31.152 29.700 0.111 0.000 0.971 44 E HN 0.594 nan 8.360 nan 0.000 0.438 45 K N 1.559 122.007 120.400 0.080 0.000 2.074 45 K HA -0.257 4.056 4.320 -0.010 0.000 0.209 45 K C 1.425 178.004 176.600 -0.035 0.000 1.048 45 K CA 1.738 57.922 56.287 -0.170 0.000 0.926 45 K CB 0.120 32.625 32.500 0.009 0.000 0.713 45 K HN 0.352 nan 8.250 nan 0.000 0.444 46 E N 0.538 120.746 120.200 0.014 0.000 2.110 46 E HA -0.195 4.149 4.350 -0.010 0.000 0.193 46 E C 2.021 178.612 176.600 -0.014 0.000 0.988 46 E CA 1.440 57.842 56.400 0.003 0.000 0.804 46 E CB -0.024 29.685 29.700 0.014 0.000 0.745 46 E HN 0.415 nan 8.360 nan 0.000 0.458 47 Q N -1.094 118.715 119.800 0.014 0.000 2.083 47 Q HA -0.116 4.218 4.340 -0.010 0.000 0.198 47 Q C 1.921 177.913 176.000 -0.014 0.000 0.969 47 Q CA 1.172 56.980 55.803 0.008 0.000 0.838 47 Q CB -0.314 28.453 28.738 0.049 0.000 0.900 47 Q HN 0.416 nan 8.270 nan 0.000 0.436 48 W N 1.513 122.697 121.300 -0.192 0.000 2.381 48 W HA -0.109 4.554 4.660 0.004 0.000 0.301 48 W C 2.214 178.608 176.519 -0.208 0.000 1.205 48 W CA 1.724 58.928 57.345 -0.235 0.000 1.285 48 W CB -0.327 28.886 29.460 -0.411 0.000 1.133 48 W HN 0.074 nan 8.180 nan 0.000 0.521 49 A N 0.755 123.340 122.820 -0.390 0.000 1.902 49 A HA -0.202 4.111 4.320 -0.010 0.000 0.217 49 A C 1.993 179.302 177.584 -0.458 0.000 1.181 49 A CA 2.153 53.825 52.037 -0.609 0.000 0.623 49 A CB -0.863 18.005 19.000 -0.220 0.000 0.818 49 A HN 0.329 nan 8.150 nan 0.000 0.443 50 R N 0.029 120.367 120.500 -0.271 0.000 2.090 50 R HA 0.067 4.401 4.340 -0.010 0.000 0.228 50 R C 2.134 178.307 176.300 -0.212 0.000 1.110 50 R CA 1.788 57.773 56.100 -0.192 0.000 0.973 50 R CB -0.816 29.418 30.300 -0.109 0.000 0.869 50 R HN 0.372 nan 8.270 nan 0.000 0.440 51 A N 0.335 123.008 122.820 -0.243 0.000 1.877 51 A HA -0.022 4.292 4.320 -0.010 0.000 0.216 51 A C 2.376 179.803 177.584 -0.262 0.000 1.186 51 A CA 1.754 53.665 52.037 -0.210 0.000 0.620 51 A CB -1.104 17.794 19.000 -0.170 0.000 0.822 51 A HN 0.474 nan 8.150 nan 0.000 0.443 52 A N -0.169 122.372 122.820 -0.466 0.000 1.902 52 A HA 0.176 4.489 4.320 -0.010 0.000 0.217 52 A C 2.508 179.926 177.584 -0.277 0.000 1.181 52 A CA 2.065 53.844 52.037 -0.429 0.000 0.623 52 A CB -1.028 17.522 19.000 -0.749 0.000 0.818 52 A HN 1.052 nan 8.150 nan 0.000 0.443 53 A N -0.495 122.153 122.820 -0.286 0.000 1.883 53 A HA -0.055 4.259 4.320 -0.010 0.000 0.217 53 A C 2.237 179.757 177.584 -0.106 0.000 1.186 53 A CA 1.892 53.822 52.037 -0.178 0.000 0.624 53 A CB -1.063 17.837 19.000 -0.167 0.000 0.822 53 A HN 0.410 nan 8.150 nan 0.000 0.444 54 V N 0.218 120.075 119.914 -0.095 0.000 2.332 54 V HA -0.271 3.842 4.120 -0.010 0.000 0.248 54 V C 2.558 178.657 176.094 0.008 0.000 1.055 54 V CA 2.029 64.309 62.300 -0.033 0.000 1.038 54 V CB -0.704 31.104 31.823 -0.025 0.000 0.651 54 V HN 0.575 nan 8.190 nan 0.000 0.450 55 L N -0.914 120.306 121.223 -0.006 0.000 2.141 55 L HA -0.106 4.228 4.340 -0.010 0.000 0.209 55 L C 2.818 179.699 176.870 0.019 0.000 1.094 55 L CA 1.102 55.972 54.840 0.051 0.000 0.763 55 L CB -0.615 41.463 42.059 0.032 0.000 0.908 55 L HN 0.233 nan 8.230 nan 0.000 0.437 56 R N 0.487 120.971 120.500 -0.027 0.000 2.092 56 R HA -0.153 4.181 4.340 -0.010 0.000 0.231 56 R C 2.145 178.435 176.300 -0.018 0.000 1.119 56 R CA 1.151 57.235 56.100 -0.028 0.000 0.970 56 R CB -0.412 29.857 30.300 -0.051 0.000 0.864 56 R HN 0.365 nan 8.270 nan 0.000 0.440 57 K N 0.896 121.286 120.400 -0.016 0.000 2.025 57 K HA -0.177 4.137 4.320 -0.010 0.000 0.207 57 K C 1.912 178.508 176.600 -0.006 0.000 1.049 57 K CA 1.506 57.786 56.287 -0.011 0.000 0.933 57 K CB 0.006 32.501 32.500 -0.009 0.000 0.714 57 K HN -0.121 nan 8.250 nan 0.000 0.438 58 E N 0.827 121.033 120.200 0.010 0.000 2.085 58 E HA -0.196 4.147 4.350 -0.010 0.000 0.194 58 E C 1.824 178.395 176.600 -0.050 0.000 0.994 58 E CA 1.026 57.421 56.400 -0.009 0.000 0.801 58 E CB -0.273 29.455 29.700 0.048 0.000 0.743 58 E HN 0.289 nan 8.360 nan 0.000 0.453 59 L N 0.719 121.926 121.223 -0.027 0.000 2.046 59 L HA -0.132 4.202 4.340 -0.010 0.000 0.208 59 L C 2.121 178.972 176.870 -0.032 0.000 1.077 59 L CA 2.004 56.824 54.840 -0.032 0.000 0.747 59 L CB -0.579 41.474 42.059 -0.009 0.000 0.896 59 L HN 0.110 nan 8.230 nan 0.000 0.432 60 E N -0.689 119.496 120.200 -0.024 0.000 2.106 60 E HA -0.208 4.136 4.350 -0.010 0.000 0.192 60 E C 2.178 178.762 176.600 -0.026 0.000 0.984 60 E CA 1.318 57.705 56.400 -0.022 0.000 0.806 60 E CB -0.113 29.576 29.700 -0.018 0.000 0.750 60 E HN 0.639 nan 8.360 nan 0.000 0.458 61 Q N -0.028 119.753 119.800 -0.031 0.000 2.230 61 Q HA -0.026 4.308 4.340 -0.010 0.000 0.202 61 Q C 1.000 176.973 176.000 -0.046 0.000 0.963 61 Q CA 1.272 57.055 55.803 -0.034 0.000 0.866 61 Q CB -0.247 28.472 28.738 -0.032 0.000 0.931 61 Q HN 0.351 nan 8.270 nan 0.000 0.452 62 T N 0.000 114.517 114.554 -0.062 0.000 0.000 62 T HA 0.000 4.344 4.350 -0.010 0.000 0.000 62 T CA 0.000 62.058 62.100 -0.071 0.000 0.000 62 T CB 0.000 68.805 68.868 -0.106 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000