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_B 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 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 2 N N -0.288 118.417 118.700 0.009 0.000 2.272 2 N HA 0.123 4.864 4.740 0.001 0.000 0.228 2 N C 0.205 175.726 175.510 0.019 0.000 1.206 2 N CA 0.620 53.675 53.050 0.008 0.000 0.855 2 N CB 1.930 40.423 38.487 0.009 0.000 1.248 2 N HN 0.730 nan 8.380 nan 0.000 0.476 3 T N -2.956 111.622 114.554 0.039 0.000 2.804 3 T HA 0.356 4.707 4.350 0.001 0.000 0.290 3 T C 0.684 175.457 174.700 0.121 0.000 1.099 3 T CA -0.695 61.445 62.100 0.068 0.000 1.011 3 T CB 1.123 70.023 68.868 0.052 0.000 1.291 3 T HN -0.134 nan 8.240 nan 0.000 0.523 4 F N 0.196 120.148 119.950 0.002 0.000 2.095 4 F HA -0.027 4.502 4.527 0.004 0.000 0.298 4 F C 2.109 178.001 175.800 0.154 0.000 1.104 4 F CA 1.281 59.309 58.000 0.045 0.000 1.232 4 F CB -0.665 38.342 39.000 0.012 0.000 0.987 4 F HN 0.730 nan 8.300 nan 0.000 0.475 5 Y N 0.497 120.785 120.300 -0.019 0.000 2.128 5 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 5 Y C 2.483 178.292 175.900 -0.152 0.000 1.154 5 Y CA 0.767 58.796 58.100 -0.119 0.000 1.149 5 Y CB -0.406 38.054 38.460 -0.001 0.000 0.976 5 Y HN 0.082 nan 8.280 nan 0.000 0.505 6 D N -0.314 120.142 120.400 0.093 0.000 2.133 6 D HA -0.186 4.455 4.640 0.001 0.000 0.195 6 D C 2.161 178.438 176.300 -0.037 0.000 0.997 6 D CA 1.369 55.380 54.000 0.019 0.000 0.840 6 D CB -0.605 40.212 40.800 0.028 0.000 0.947 6 D HN 0.152 nan 8.370 nan 0.000 0.452 7 V N 0.872 120.744 119.914 -0.070 0.000 2.407 7 V HA -0.236 3.885 4.120 0.001 0.000 0.248 7 V C 2.488 178.502 176.094 -0.134 0.000 1.055 7 V CA 1.477 63.723 62.300 -0.090 0.000 1.049 7 V CB -0.538 31.228 31.823 -0.096 0.000 0.662 7 V HN 0.209 nan 8.190 nan 0.000 0.455 8 Q N -0.624 119.026 119.800 -0.251 0.000 2.084 8 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 8 Q C 2.448 178.357 176.000 -0.152 0.000 0.978 8 Q CA 1.368 57.016 55.803 -0.258 0.000 0.844 8 Q CB -0.187 28.329 28.738 -0.369 0.000 0.898 8 Q HN 0.599 nan 8.270 nan 0.000 0.426 9 Q N 0.348 120.072 119.800 -0.126 0.000 2.170 9 Q HA -0.149 4.192 4.340 0.001 0.000 0.203 9 Q C 2.152 178.129 176.000 -0.039 0.000 0.976 9 Q CA 0.860 56.609 55.803 -0.090 0.000 0.858 9 Q CB -0.332 28.363 28.738 -0.072 0.000 0.907 9 Q HN 0.309 nan 8.270 nan 0.000 0.433 10 L N -0.204 121.015 121.223 -0.005 0.000 2.072 10 L HA -0.048 4.293 4.340 0.001 0.000 0.205 10 L C 1.896 178.864 176.870 0.164 0.000 1.079 10 L CA 1.469 56.350 54.840 0.069 0.000 0.752 10 L CB -0.577 41.527 42.059 0.074 0.000 0.906 10 L HN 0.106 nan 8.230 nan 0.000 0.436 11 L N -0.676 120.623 121.223 0.127 0.000 2.376 11 L HA -0.088 4.253 4.340 0.001 0.000 0.219 11 L C 2.381 179.365 176.870 0.189 0.000 1.133 11 L CA 0.598 55.578 54.840 0.233 0.000 0.816 11 L CB -0.528 41.601 42.059 0.116 0.000 0.933 11 L HN 0.279 nan 8.230 nan 0.000 0.449 12 K N -0.278 120.141 120.400 0.030 0.000 2.211 12 K HA -0.128 4.193 4.320 0.001 0.000 0.204 12 K C 1.881 178.434 176.600 -0.079 0.000 1.047 12 K CA 1.442 57.705 56.287 -0.041 0.000 0.935 12 K CB -0.154 32.292 32.500 -0.090 0.000 0.728 12 K HN 0.238 nan 8.250 nan 0.000 0.452 13 T N 0.256 114.697 114.554 -0.187 0.000 3.007 13 T HA -0.071 4.280 4.350 0.001 0.000 0.270 13 T C 0.799 175.084 174.700 -0.691 0.000 1.107 13 T CA 0.998 62.796 62.100 -0.504 0.000 1.118 13 T CB -0.061 68.327 68.868 -0.799 0.000 0.889 13 T HN 0.151 nan 8.240 nan 0.000 0.506 14 F N 0.345 120.312 119.950 0.029 0.000 2.706 14 F HA 0.540 5.068 4.527 0.002 0.000 0.313 14 F C 1.241 177.079 175.800 0.062 0.000 1.096 14 F CA -0.489 57.538 58.000 0.045 0.000 1.219 14 F CB 0.889 39.919 39.000 0.051 0.000 1.051 14 F HN 0.169 nan 8.300 nan 0.000 0.568 15 G N -0.948 107.955 108.800 0.172 0.000 2.350 15 G HA2 0.149 4.110 3.960 0.001 0.000 0.305 15 G HA3 0.149 4.110 3.960 0.001 0.000 0.305 15 G C -1.817 173.161 174.900 0.131 0.000 1.479 15 G CA -1.186 44.013 45.100 0.164 0.000 0.949 15 G HN 0.089 nan 8.290 nan 0.000 0.651 16 H N -0.453 118.657 119.070 0.067 0.000 2.822 16 H HA 0.505 5.062 4.556 0.002 0.000 0.373 16 H C 1.127 176.476 175.328 0.035 0.000 1.223 16 H CA 0.215 56.284 56.048 0.035 0.000 1.436 16 H CB 0.443 30.219 29.762 0.023 0.000 1.439 16 H HN 0.458 nan 8.280 nan 0.000 0.618 17 I N 3.913 124.024 120.570 -0.766 0.000 2.533 17 I HA 0.016 4.187 4.170 0.001 0.000 0.284 17 I C 0.026 176.094 176.117 -0.081 0.000 1.109 17 I CA -0.419 60.662 61.300 -0.365 0.000 1.412 17 I CB 0.584 38.320 38.000 -0.439 0.000 1.396 17 I HN 0.347 nan 8.210 nan 0.000 0.543 18 V N 5.167 125.015 119.914 -0.109 0.000 2.649 18 V HA 0.292 4.413 4.120 0.001 0.000 0.292 18 V C -0.843 175.041 176.094 -0.350 0.000 1.055 18 V CA -0.471 61.657 62.300 -0.287 0.000 1.023 18 V CB 1.079 32.511 31.823 -0.652 0.000 0.992 18 V HN 0.610 nan 8.190 nan 0.000 0.480 19 Y N 5.010 125.019 120.300 -0.485 0.000 2.322 19 Y HA 0.657 5.208 4.550 0.001 0.000 0.324 19 Y C -0.543 175.231 175.900 -0.209 0.000 1.027 19 Y CA -1.738 56.166 58.100 -0.326 0.000 1.179 19 Y CB 1.774 40.188 38.460 -0.075 0.000 1.136 19 Y HN 0.574 nan 8.280 nan 0.000 0.449 20 F N 2.348 122.009 119.950 -0.482 0.000 2.694 20 F HA 0.391 4.920 4.527 0.003 0.000 0.292 20 F C 1.761 177.196 175.800 -0.608 0.000 1.121 20 F CA 0.090 57.824 58.000 -0.444 0.000 1.352 20 F CB 0.334 39.195 39.000 -0.232 0.000 1.107 20 F HN 0.753 nan 8.300 nan 0.000 0.597 21 G N 0.195 108.552 108.800 -0.739 0.000 2.148 21 G HA2 -0.186 3.775 3.960 0.001 0.000 0.203 21 G HA3 -0.186 3.775 3.960 0.001 0.000 0.203 21 G C -0.427 174.398 174.900 -0.125 0.000 0.993 21 G CA 0.052 44.869 45.100 -0.472 0.000 0.661 21 G HN 0.338 nan 8.290 nan 0.000 0.518 22 D N -0.761 119.603 120.400 -0.059 0.000 2.616 22 D HA 0.421 5.062 4.640 0.001 0.000 0.238 22 D C 1.320 177.637 176.300 0.029 0.000 1.354 22 D CA -0.743 53.263 54.000 0.009 0.000 0.970 22 D CB 1.337 42.157 40.800 0.033 0.000 1.369 22 D HN -0.021 nan 8.370 nan 0.000 0.585 23 R N 3.104 123.597 120.500 -0.012 0.000 2.103 23 R HA -0.158 4.183 4.340 0.001 0.000 0.242 23 R C 1.654 177.940 176.300 -0.024 0.000 1.142 23 R CA 2.102 58.158 56.100 -0.073 0.000 0.960 23 R CB -0.306 29.895 30.300 -0.165 0.000 0.858 23 R HN 0.634 nan 8.270 nan 0.000 0.439 24 E N -0.071 120.130 120.200 0.001 0.000 2.038 24 E HA -0.201 4.150 4.350 0.001 0.000 0.195 24 E C 1.955 178.616 176.600 0.101 0.000 1.000 24 E CA 1.750 58.170 56.400 0.033 0.000 0.803 24 E CB -0.187 29.527 29.700 0.023 0.000 0.750 24 E HN 0.425 nan 8.360 nan 0.000 0.448 25 L N 0.466 121.771 121.223 0.136 0.000 2.131 25 L HA -0.172 4.169 4.340 0.001 0.000 0.210 25 L C 2.450 179.560 176.870 0.400 0.000 1.092 25 L CA 1.218 56.193 54.840 0.226 0.000 0.759 25 L CB -0.352 41.827 42.059 0.200 0.000 0.903 25 L HN 0.175 nan 8.230 nan 0.000 0.435 26 E N 0.356 120.762 120.200 0.343 0.000 2.072 26 E HA -0.196 4.154 4.350 0.001 0.000 0.191 26 E C 2.283 179.093 176.600 0.349 0.000 0.985 26 E CA 1.103 57.669 56.400 0.275 0.000 0.801 26 E CB -0.049 29.703 29.700 0.086 0.000 0.750 26 E HN 0.450 nan 8.360 nan 0.000 0.452 27 I N 1.178 121.913 120.570 0.275 0.000 2.226 27 I HA -0.262 3.909 4.170 0.001 0.000 0.245 27 I C 2.198 178.446 176.117 0.218 0.000 1.100 27 I CA 1.210 62.664 61.300 0.256 0.000 1.374 27 I CB -0.167 37.925 38.000 0.155 0.000 1.057 27 I HN 0.105 nan 8.210 nan 0.000 0.413 28 E N 0.230 120.556 120.200 0.211 0.000 2.110 28 E HA -0.259 4.092 4.350 0.001 0.000 0.193 28 E C 2.044 178.772 176.600 0.213 0.000 0.988 28 E CA 1.394 57.898 56.400 0.174 0.000 0.804 28 E CB -0.152 29.641 29.700 0.156 0.000 0.745 28 E HN 0.429 nan 8.360 nan 0.000 0.458 29 F N 0.941 121.007 119.950 0.194 0.000 2.113 29 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 29 F C 2.146 178.042 175.800 0.160 0.000 1.103 29 F CA 1.420 59.551 58.000 0.218 0.000 1.248 29 F CB -0.031 39.224 39.000 0.424 0.000 0.999 29 F HN -0.078 nan 8.300 nan 0.000 0.475 30 M N -0.214 119.564 119.600 0.296 0.000 2.159 30 M HA -0.204 4.276 4.480 0.001 0.000 0.263 30 M C 2.218 178.539 176.300 0.034 0.000 1.063 30 M CA 1.560 56.952 55.300 0.152 0.000 1.110 30 M CB -0.650 32.066 32.600 0.194 0.000 1.374 30 M HN 0.215 nan 8.290 nan 0.000 0.411 31 L N 0.075 121.330 121.223 0.053 0.000 2.042 31 L HA -0.265 4.076 4.340 0.001 0.000 0.210 31 L C 2.113 178.991 176.870 0.012 0.000 1.076 31 L CA 1.143 55.998 54.840 0.025 0.000 0.749 31 L CB -0.711 41.368 42.059 0.032 0.000 0.893 31 L HN 0.298 nan 8.230 nan 0.000 0.432 32 D N -0.364 120.008 120.400 -0.046 0.000 2.104 32 D HA -0.247 4.394 4.640 0.001 0.000 0.194 32 D C 2.004 178.216 176.300 -0.147 0.000 0.994 32 D CA 1.393 55.333 54.000 -0.100 0.000 0.830 32 D CB -0.048 40.642 40.800 -0.183 0.000 0.959 32 D HN 0.385 nan 8.370 nan 0.000 0.452 33 E N 0.360 120.406 120.200 -0.257 0.000 2.077 33 E HA -0.146 4.205 4.350 0.001 0.000 0.193 33 E C 2.363 178.906 176.600 -0.096 0.000 0.989 33 E CA 0.564 56.834 56.400 -0.217 0.000 0.800 33 E CB -0.123 29.451 29.700 -0.211 0.000 0.746 33 E HN 0.199 nan 8.360 nan 0.000 0.452 34 L N 0.670 121.884 121.223 -0.015 0.000 2.042 34 L HA -0.215 4.126 4.340 0.001 0.000 0.210 34 L C 2.775 179.785 176.870 0.234 0.000 1.076 34 L CA 1.659 56.561 54.840 0.103 0.000 0.749 34 L CB -0.431 41.699 42.059 0.119 0.000 0.893 34 L HN 0.154 nan 8.230 nan 0.000 0.432 35 K N -0.096 120.441 120.400 0.228 0.000 2.026 35 K HA -0.207 4.114 4.320 0.001 0.000 0.208 35 K C 2.078 178.691 176.600 0.021 0.000 1.048 35 K CA 1.355 57.762 56.287 0.199 0.000 0.929 35 K CB 0.076 32.675 32.500 0.166 0.000 0.713 35 K HN 0.142 nan 8.250 nan 0.000 0.439 36 E N 0.891 121.078 120.200 -0.022 0.000 2.077 36 E HA -0.176 4.175 4.350 0.001 0.000 0.193 36 E C 2.138 178.683 176.600 -0.091 0.000 0.989 36 E CA 1.092 57.453 56.400 -0.064 0.000 0.800 36 E CB -0.236 29.419 29.700 -0.074 0.000 0.746 36 E HN 0.371 nan 8.360 nan 0.000 0.452 37 L N -0.091 121.060 121.223 -0.119 0.000 2.046 37 L HA -0.221 4.120 4.340 0.001 0.000 0.208 37 L C 2.578 179.387 176.870 -0.102 0.000 1.077 37 L CA 1.327 56.053 54.840 -0.190 0.000 0.747 37 L CB -0.588 41.251 42.059 -0.367 0.000 0.896 37 L HN 0.120 nan 8.230 nan 0.000 0.432 38 Y N 0.564 120.719 120.300 -0.242 0.000 2.145 38 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 38 Y C 2.534 178.197 175.900 -0.395 0.000 1.145 38 Y CA 1.536 59.405 58.100 -0.386 0.000 1.148 38 Y CB -0.285 37.685 38.460 -0.816 0.000 0.981 38 Y HN 0.056 nan 8.280 nan 0.000 0.507 39 M N -0.017 119.354 119.600 -0.382 0.000 2.460 39 M HA -0.161 4.319 4.480 0.001 0.000 0.263 39 M C 0.540 176.756 176.300 -0.141 0.000 1.071 39 M CA 1.066 56.145 55.300 -0.368 0.000 1.096 39 M CB -0.189 32.289 32.600 -0.204 0.000 1.408 39 M HN 0.212 nan 8.290 nan 0.000 0.463 40 N N -0.670 117.984 118.700 -0.078 0.000 2.251 40 N HA 0.046 4.787 4.740 0.001 0.000 0.217 40 N C -0.529 175.079 175.510 0.163 0.000 1.124 40 N CA 0.180 53.267 53.050 0.062 0.000 0.843 40 N CB -0.150 38.338 38.487 0.001 0.000 1.024 40 N HN 0.283 nan 8.380 nan 0.000 0.501 41 H N -0.943 118.023 119.070 -0.173 0.000 2.861 41 H HA -0.159 4.398 4.556 0.001 0.000 0.289 41 H C 1.220 176.534 175.328 -0.023 0.000 1.176 41 H CA 0.753 56.727 56.048 -0.123 0.000 1.146 41 H CB -1.613 28.085 29.762 -0.106 0.000 1.330 41 H HN 0.274 nan 8.280 nan 0.000 0.379 42 M N -0.440 119.194 119.600 0.058 0.000 2.447 42 M HA 0.174 4.655 4.480 0.001 0.000 0.264 42 M C 1.114 177.505 176.300 0.153 0.000 1.095 42 M CA 0.987 56.354 55.300 0.111 0.000 1.125 42 M CB 0.047 32.643 32.600 -0.006 0.000 1.389 42 M HN 0.398 nan 8.290 nan 0.000 0.459 43 I N -2.726 117.909 120.570 0.110 0.000 2.865 43 I HA 0.508 4.678 4.170 0.001 0.000 0.302 43 I C -0.541 175.700 176.117 0.207 0.000 1.140 43 I CA -1.108 60.295 61.300 0.171 0.000 1.021 43 I CB 1.997 40.097 38.000 0.167 0.000 1.233 43 I HN -0.248 nan 8.210 nan 0.000 0.427 44 E N 2.911 123.224 120.200 0.188 0.000 2.392 44 E HA 0.086 4.436 4.350 0.001 0.000 0.259 44 E C 0.515 177.267 176.600 0.254 0.000 1.108 44 E CA -0.207 56.310 56.400 0.194 0.000 0.916 44 E CB 1.335 31.114 29.700 0.131 0.000 0.989 44 E HN 0.690 nan 8.360 nan 0.000 0.432 45 K N 1.767 122.341 120.400 0.289 0.000 2.063 45 K HA -0.227 4.094 4.320 0.001 0.000 0.208 45 K C 1.692 178.364 176.600 0.119 0.000 1.048 45 K CA 1.765 58.165 56.287 0.188 0.000 0.928 45 K CB 0.075 32.712 32.500 0.227 0.000 0.713 45 K HN 0.506 nan 8.250 nan 0.000 0.442 46 E N 0.060 120.322 120.200 0.103 0.000 2.051 46 E HA -0.245 4.106 4.350 0.001 0.000 0.192 46 E C 2.025 178.645 176.600 0.034 0.000 0.991 46 E CA 1.376 57.811 56.400 0.058 0.000 0.799 46 E CB 0.103 29.833 29.700 0.050 0.000 0.748 46 E HN 0.293 nan 8.360 nan 0.000 0.449 47 Q N -0.336 119.502 119.800 0.065 0.000 2.079 47 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 47 Q C 1.428 177.444 176.000 0.027 0.000 0.974 47 Q CA 1.674 57.508 55.803 0.051 0.000 0.840 47 Q CB -0.625 28.168 28.738 0.092 0.000 0.898 47 Q HN 0.486 nan 8.270 nan 0.000 0.430 48 W N 0.717 121.924 121.300 -0.156 0.000 2.354 48 W HA -0.165 4.494 4.660 -0.002 0.000 0.315 48 W C 2.135 178.516 176.519 -0.231 0.000 1.206 48 W CA 2.203 59.396 57.345 -0.253 0.000 1.290 48 W CB -0.632 28.478 29.460 -0.583 0.000 1.152 48 W HN 0.092 nan 8.180 nan 0.000 0.489 49 A N 0.642 123.231 122.820 -0.386 0.000 1.877 49 A HA -0.207 4.114 4.320 0.001 0.000 0.216 49 A C 2.014 179.357 177.584 -0.402 0.000 1.186 49 A CA 2.238 53.930 52.037 -0.575 0.000 0.620 49 A CB -0.919 17.956 19.000 -0.208 0.000 0.822 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 R N 0.151 120.518 120.500 -0.222 0.000 2.081 50 R HA 0.002 4.343 4.340 0.001 0.000 0.235 50 R C 2.173 178.371 176.300 -0.170 0.000 1.131 50 R CA 1.956 57.963 56.100 -0.154 0.000 0.960 50 R CB -1.005 29.247 30.300 -0.080 0.000 0.856 50 R HN 0.398 nan 8.270 nan 0.000 0.436 51 A N 0.246 122.955 122.820 -0.185 0.000 1.877 51 A HA -0.020 4.301 4.320 0.001 0.000 0.216 51 A C 2.388 179.847 177.584 -0.209 0.000 1.186 51 A CA 1.862 53.806 52.037 -0.154 0.000 0.620 51 A CB -1.170 17.762 19.000 -0.114 0.000 0.822 51 A HN 0.466 nan 8.150 nan 0.000 0.443 52 A N -0.076 122.511 122.820 -0.388 0.000 1.908 52 A HA 0.096 4.416 4.320 0.001 0.000 0.218 52 A C 2.521 179.957 177.584 -0.248 0.000 1.181 52 A CA 2.345 54.155 52.037 -0.378 0.000 0.627 52 A CB -1.095 17.495 19.000 -0.683 0.000 0.818 52 A HN 1.122 nan 8.150 nan 0.000 0.445 53 A N -0.691 121.975 122.820 -0.258 0.000 1.902 53 A HA -0.015 4.306 4.320 0.001 0.000 0.217 53 A C 2.246 179.771 177.584 -0.098 0.000 1.181 53 A CA 1.818 53.756 52.037 -0.164 0.000 0.623 53 A CB -0.956 17.951 19.000 -0.155 0.000 0.818 53 A HN 0.402 nan 8.150 nan 0.000 0.443 54 V N 0.202 120.065 119.914 -0.085 0.000 2.295 54 V HA -0.267 3.854 4.120 0.001 0.000 0.246 54 V C 2.575 178.671 176.094 0.004 0.000 1.049 54 V CA 2.036 64.317 62.300 -0.031 0.000 1.024 54 V CB -0.723 31.090 31.823 -0.017 0.000 0.648 54 V HN 0.585 nan 8.190 nan 0.000 0.447 55 L N -0.708 120.517 121.223 0.003 0.000 2.083 55 L HA -0.167 4.173 4.340 0.001 0.000 0.209 55 L C 2.732 179.613 176.870 0.019 0.000 1.083 55 L CA 1.581 56.455 54.840 0.056 0.000 0.752 55 L CB -0.639 41.455 42.059 0.059 0.000 0.899 55 L HN 0.234 nan 8.230 nan 0.000 0.433 56 R N 0.209 120.694 120.500 -0.025 0.000 2.120 56 R HA -0.190 4.151 4.340 0.001 0.000 0.234 56 R C 2.324 178.610 176.300 -0.022 0.000 1.123 56 R CA 1.309 57.392 56.100 -0.029 0.000 0.975 56 R CB -0.223 30.045 30.300 -0.053 0.000 0.866 56 R HN 0.294 nan 8.270 nan 0.000 0.446 57 K N 0.856 121.242 120.400 -0.023 0.000 2.057 57 K HA -0.151 4.170 4.320 0.001 0.000 0.206 57 K C 1.720 178.310 176.600 -0.017 0.000 1.050 57 K CA 1.250 57.524 56.287 -0.021 0.000 0.935 57 K CB 0.186 32.674 32.500 -0.020 0.000 0.715 57 K HN -0.001 nan 8.250 nan 0.000 0.439 58 E N 1.123 121.322 120.200 -0.001 0.000 2.077 58 E HA -0.191 4.160 4.350 0.001 0.000 0.193 58 E C 1.977 178.552 176.600 -0.043 0.000 0.989 58 E CA 0.595 56.984 56.400 -0.018 0.000 0.800 58 E CB -0.283 29.434 29.700 0.028 0.000 0.746 58 E HN 0.291 nan 8.360 nan 0.000 0.452 59 L N 1.676 122.887 121.223 -0.020 0.000 2.012 59 L HA -0.188 4.153 4.340 0.001 0.000 0.210 59 L C 1.990 178.844 176.870 -0.028 0.000 1.073 59 L CA 1.831 56.658 54.840 -0.022 0.000 0.748 59 L CB -0.655 41.403 42.059 -0.002 0.000 0.891 59 L HN 0.114 nan 8.230 nan 0.000 0.431 60 E N -0.436 119.749 120.200 -0.025 0.000 2.110 60 E HA -0.231 4.120 4.350 0.001 0.000 0.193 60 E C 2.034 178.616 176.600 -0.030 0.000 0.988 60 E CA 1.078 57.464 56.400 -0.024 0.000 0.804 60 E CB -0.019 29.667 29.700 -0.022 0.000 0.745 60 E HN 0.691 nan 8.360 nan 0.000 0.458 61 Q N 0.258 120.035 119.800 -0.038 0.000 2.123 61 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 61 Q C 1.068 177.036 176.000 -0.054 0.000 0.966 61 Q CA 0.775 56.551 55.803 -0.045 0.000 0.845 61 Q CB -0.134 28.573 28.738 -0.051 0.000 0.907 61 Q HN 0.110 nan 8.270 nan 0.000 0.439 62 T N 0.000 114.514 114.554 -0.066 0.000 0.000 62 T HA 0.000 4.351 4.350 0.001 0.000 0.000 62 T CA 0.000 62.056 62.100 -0.074 0.000 0.000 62 T CB 0.000 68.806 68.868 -0.104 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000