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_C 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 0.000 176.895 176.870 0.042 0.000 1.165 1 L CA 0.000 54.867 54.840 0.045 0.000 0.813 1 L CB 0.000 42.074 42.059 0.024 0.000 0.961 2 N N 0.357 119.094 118.700 0.061 0.000 2.297 2 N HA 0.095 4.835 4.740 -0.001 0.000 0.244 2 N C -0.716 174.842 175.510 0.080 0.000 1.412 2 N CA 0.413 53.495 53.050 0.053 0.000 0.837 2 N CB 1.053 39.563 38.487 0.038 0.000 1.336 2 N HN 0.945 nan 8.380 nan 0.000 0.508 3 T N -4.161 110.463 114.554 0.118 0.000 2.864 3 T HA 0.403 4.753 4.350 -0.001 0.000 0.299 3 T C 0.426 175.259 174.700 0.222 0.000 1.166 3 T CA -0.645 61.558 62.100 0.170 0.000 1.007 3 T CB 1.250 70.234 68.868 0.193 0.000 1.219 3 T HN -0.121 nan 8.240 nan 0.000 0.506 4 F N 1.246 121.248 119.950 0.088 0.000 2.065 4 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 4 F C 2.132 177.987 175.800 0.091 0.000 1.112 4 F CA 2.002 60.047 58.000 0.076 0.000 1.212 4 F CB -0.789 38.257 39.000 0.076 0.000 0.975 4 F HN 0.824 nan 8.300 nan 0.000 0.476 5 Y N 1.219 121.522 120.300 0.004 0.000 2.165 5 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 5 Y C 2.075 177.913 175.900 -0.102 0.000 1.155 5 Y CA 2.099 60.137 58.100 -0.104 0.000 1.164 5 Y CB -1.138 37.326 38.460 0.007 0.000 0.978 5 Y HN 0.125 nan 8.280 nan 0.000 0.513 6 D N 0.280 120.637 120.400 -0.073 0.000 2.133 6 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 6 D C 2.348 178.505 176.300 -0.238 0.000 1.001 6 D CA 2.245 56.142 54.000 -0.171 0.000 0.844 6 D CB -0.551 40.286 40.800 0.062 0.000 0.944 6 D HN 0.349 nan 8.370 nan 0.000 0.447 7 V N 0.713 120.526 119.914 -0.168 0.000 2.407 7 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 7 V C 2.336 178.293 176.094 -0.228 0.000 1.055 7 V CA 1.611 63.822 62.300 -0.149 0.000 1.049 7 V CB -0.563 31.203 31.823 -0.095 0.000 0.662 7 V HN 0.283 nan 8.190 nan 0.000 0.455 8 Q N -0.268 119.313 119.800 -0.365 0.000 2.046 8 Q HA -0.289 4.051 4.340 -0.001 0.000 0.200 8 Q C 2.338 178.165 176.000 -0.287 0.000 0.975 8 Q CA 1.728 57.327 55.803 -0.339 0.000 0.836 8 Q CB -0.277 28.210 28.738 -0.418 0.000 0.896 8 Q HN 0.612 nan 8.270 nan 0.000 0.428 9 Q N 0.934 120.476 119.800 -0.430 0.000 2.197 9 Q HA -0.205 4.135 4.340 -0.001 0.000 0.207 9 Q C 1.828 177.707 176.000 -0.200 0.000 0.984 9 Q CA 1.200 56.785 55.803 -0.363 0.000 0.869 9 Q CB -0.101 28.335 28.738 -0.503 0.000 0.906 9 Q HN 0.328 nan 8.270 nan 0.000 0.426 10 L N -0.945 120.187 121.223 -0.151 0.000 2.127 10 L HA 0.052 4.391 4.340 -0.001 0.000 0.203 10 L C 1.790 178.689 176.870 0.048 0.000 1.080 10 L CA 1.359 56.176 54.840 -0.038 0.000 0.768 10 L CB -0.239 41.833 42.059 0.021 0.000 0.924 10 L HN 0.315 nan 8.230 nan 0.000 0.444 11 L N -0.682 120.543 121.223 0.005 0.000 2.156 11 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 11 L C 2.521 179.436 176.870 0.074 0.000 1.095 11 L CA 0.986 55.854 54.840 0.046 0.000 0.770 11 L CB -0.485 41.465 42.059 -0.183 0.000 0.914 11 L HN 0.244 nan 8.230 nan 0.000 0.439 12 K N -0.311 120.081 120.400 -0.014 0.000 2.063 12 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 12 K C 1.962 178.522 176.600 -0.066 0.000 1.048 12 K CA 1.805 58.082 56.287 -0.017 0.000 0.928 12 K CB -0.230 32.232 32.500 -0.064 0.000 0.713 12 K HN 0.250 nan 8.250 nan 0.000 0.442 13 T N 0.438 114.881 114.554 -0.185 0.000 2.869 13 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 13 T C 0.810 175.165 174.700 -0.576 0.000 1.082 13 T CA 1.186 63.037 62.100 -0.415 0.000 1.123 13 T CB -0.144 68.357 68.868 -0.611 0.000 0.856 13 T HN 0.117 nan 8.240 nan 0.000 0.499 14 F N 0.190 120.130 119.950 -0.016 0.000 2.668 14 F HA 0.488 5.015 4.527 -0.001 0.000 0.301 14 F C 1.649 177.465 175.800 0.028 0.000 1.106 14 F CA -0.156 57.840 58.000 -0.007 0.000 1.289 14 F CB 0.116 39.097 39.000 -0.032 0.000 1.006 14 F HN 0.268 nan 8.300 nan 0.000 0.535 15 G N 0.056 108.938 108.800 0.136 0.000 2.947 15 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.251 15 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.251 15 G C 0.202 175.220 174.900 0.197 0.000 1.481 15 G CA 0.549 45.728 45.100 0.132 0.000 1.006 15 G HN 0.535 nan 8.290 nan 0.000 0.561 16 H N -1.346 117.773 119.070 0.082 0.000 1.452 16 H HA -0.067 4.488 4.556 -0.001 0.000 0.090 16 H C 0.803 176.145 175.328 0.024 0.000 0.789 16 H CA 2.689 58.786 56.048 0.081 0.000 1.901 16 H CB -1.021 28.782 29.762 0.069 0.000 2.257 16 H HN 2.507 nan 8.280 nan 0.000 0.961 17 I N -0.807 119.589 120.570 -0.290 0.000 7.021 17 I HA -0.195 3.975 4.170 -0.001 0.000 0.126 17 I C 1.612 177.341 176.117 -0.646 0.000 1.833 17 I CA 1.236 62.319 61.300 -0.361 0.000 2.038 17 I CB -1.426 36.515 38.000 -0.098 0.000 3.582 17 I HN 0.913 nan 8.210 nan 0.000 0.169 18 V N 4.891 124.255 119.914 -0.917 0.000 2.284 18 V HA -0.094 4.026 4.120 -0.001 0.000 0.213 18 V C 0.886 176.504 176.094 -0.792 0.000 0.958 18 V CA 1.226 62.951 62.300 -0.957 0.000 1.018 18 V CB -0.826 30.430 31.823 -0.944 0.000 0.661 18 V HN 1.217 nan 8.190 nan 0.000 0.482 19 Y N -0.882 119.048 120.300 -0.618 0.000 2.895 19 Y HA -0.078 4.472 4.550 -0.001 0.000 0.063 19 Y C -0.073 175.648 175.900 -0.299 0.000 2.123 19 Y CA 0.098 57.989 58.100 -0.348 0.000 1.099 19 Y CB -2.544 35.808 38.460 -0.180 0.000 1.776 19 Y HN 0.404 nan 8.280 nan 0.000 0.306 20 F N -0.349 119.654 119.950 0.088 0.000 2.706 20 F HA 0.472 4.998 4.527 -0.001 0.000 0.313 20 F C 1.681 177.509 175.800 0.048 0.000 1.096 20 F CA 0.032 58.047 58.000 0.025 0.000 1.219 20 F CB 0.814 39.803 39.000 -0.019 0.000 1.051 20 F HN 0.649 nan 8.300 nan 0.000 0.568 21 G N 1.125 110.058 108.800 0.222 0.000 2.160 21 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 21 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 21 G C -0.412 174.574 174.900 0.142 0.000 1.022 21 G CA 0.344 45.536 45.100 0.152 0.000 0.741 21 G HN 0.372 nan 8.290 nan 0.000 0.508 22 D N -1.295 119.208 120.400 0.172 0.000 2.419 22 D HA 0.331 4.970 4.640 -0.001 0.000 0.219 22 D C 1.263 177.653 176.300 0.149 0.000 1.349 22 D CA -0.596 53.490 54.000 0.143 0.000 0.964 22 D CB 0.986 41.871 40.800 0.143 0.000 1.463 22 D HN 0.028 nan 8.370 nan 0.000 0.573 23 R N 3.395 123.956 120.500 0.102 0.000 2.112 23 R HA -0.241 4.099 4.340 -0.001 0.000 0.242 23 R C 1.798 178.147 176.300 0.082 0.000 1.137 23 R CA 2.958 59.104 56.100 0.076 0.000 0.944 23 R CB -0.406 29.893 30.300 -0.002 0.000 0.857 23 R HN 0.580 nan 8.270 nan 0.000 0.435 24 E N -0.329 119.910 120.200 0.065 0.000 2.153 24 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 24 E C 1.692 178.373 176.600 0.135 0.000 0.988 24 E CA 1.436 57.879 56.400 0.072 0.000 0.811 24 E CB -0.435 29.293 29.700 0.047 0.000 0.746 24 E HN 0.360 nan 8.360 nan 0.000 0.466 25 L N 0.956 122.287 121.223 0.179 0.000 2.179 25 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 25 L C 2.039 179.156 176.870 0.410 0.000 1.096 25 L CA 1.652 56.643 54.840 0.252 0.000 0.779 25 L CB -0.525 41.669 42.059 0.224 0.000 0.922 25 L HN 0.200 nan 8.230 nan 0.000 0.443 26 E N -0.616 119.800 120.200 0.360 0.000 2.107 26 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 26 E C 2.301 179.094 176.600 0.321 0.000 0.982 26 E CA 0.914 57.479 56.400 0.275 0.000 0.809 26 E CB -0.055 29.690 29.700 0.075 0.000 0.756 26 E HN 0.412 nan 8.360 nan 0.000 0.459 27 I N 1.461 122.200 120.570 0.281 0.000 2.286 27 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 27 I C 2.306 178.567 176.117 0.240 0.000 1.115 27 I CA 0.923 62.390 61.300 0.277 0.000 1.392 27 I CB -0.203 37.903 38.000 0.175 0.000 1.065 27 I HN 0.084 nan 8.210 nan 0.000 0.418 28 E N 0.483 120.828 120.200 0.241 0.000 2.077 28 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 28 E C 2.063 178.830 176.600 0.278 0.000 0.989 28 E CA 1.392 57.925 56.400 0.222 0.000 0.800 28 E CB -0.358 29.465 29.700 0.205 0.000 0.746 28 E HN 0.424 nan 8.360 nan 0.000 0.452 29 F N 1.116 121.210 119.950 0.240 0.000 2.146 29 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 29 F C 2.362 178.289 175.800 0.213 0.000 1.096 29 F CA 1.153 59.317 58.000 0.273 0.000 1.275 29 F CB -0.199 39.076 39.000 0.459 0.000 1.008 29 F HN -0.081 nan 8.300 nan 0.000 0.480 30 M N -0.320 119.426 119.600 0.243 0.000 2.149 30 M HA -0.244 4.236 4.480 -0.001 0.000 0.261 30 M C 2.154 178.434 176.300 -0.033 0.000 1.064 30 M CA 1.642 56.959 55.300 0.028 0.000 1.102 30 M CB -0.615 32.048 32.600 0.105 0.000 1.369 30 M HN 0.209 nan 8.290 nan 0.000 0.408 31 L N -0.212 121.051 121.223 0.067 0.000 2.046 31 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 31 L C 1.913 178.827 176.870 0.073 0.000 1.077 31 L CA 1.070 55.985 54.840 0.124 0.000 0.747 31 L CB -0.725 41.416 42.059 0.137 0.000 0.896 31 L HN 0.242 nan 8.230 nan 0.000 0.432 32 D N -0.453 119.917 120.400 -0.049 0.000 2.117 32 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 32 D C 2.223 178.365 176.300 -0.264 0.000 0.982 32 D CA 0.864 54.782 54.000 -0.136 0.000 0.828 32 D CB -0.109 40.596 40.800 -0.158 0.000 0.967 32 D HN 0.227 nan 8.370 nan 0.000 0.464 33 E N 0.396 120.361 120.200 -0.391 0.000 2.110 33 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 33 E C 2.458 178.859 176.600 -0.330 0.000 0.988 33 E CA 0.332 56.488 56.400 -0.407 0.000 0.804 33 E CB -0.319 29.069 29.700 -0.521 0.000 0.745 33 E HN 0.366 nan 8.360 nan 0.000 0.458 34 L N 0.673 121.759 121.223 -0.228 0.000 2.093 34 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 34 L C 2.659 179.194 176.870 -0.559 0.000 1.085 34 L CA 1.212 55.950 54.840 -0.170 0.000 0.755 34 L CB -0.352 41.859 42.059 0.253 0.000 0.904 34 L HN 0.075 nan 8.230 nan 0.000 0.435 35 K N -0.099 119.908 120.400 -0.655 0.000 2.148 35 K HA -0.186 4.133 4.320 -0.001 0.000 0.204 35 K C 2.102 178.365 176.600 -0.561 0.000 1.050 35 K CA 1.009 56.732 56.287 -0.941 0.000 0.942 35 K CB 0.106 32.343 32.500 -0.438 0.000 0.724 35 K HN 0.130 nan 8.250 nan 0.000 0.446 36 E N 1.004 120.962 120.200 -0.403 0.000 2.051 36 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 36 E C 2.068 178.442 176.600 -0.376 0.000 0.991 36 E CA 1.140 57.341 56.400 -0.331 0.000 0.799 36 E CB -0.152 29.385 29.700 -0.272 0.000 0.748 36 E HN 0.352 nan 8.360 nan 0.000 0.449 37 L N -0.201 120.771 121.223 -0.418 0.000 1.989 37 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 37 L C 2.642 179.266 176.870 -0.410 0.000 1.071 37 L CA 1.644 56.208 54.840 -0.460 0.000 0.749 37 L CB -0.750 40.969 42.059 -0.568 0.000 0.890 37 L HN 0.181 nan 8.230 nan 0.000 0.431 38 Y N 0.358 120.324 120.300 -0.556 0.000 2.207 38 Y HA -0.293 4.257 4.550 -0.000 0.000 0.287 38 Y C 2.531 178.141 175.900 -0.484 0.000 1.156 38 Y CA 1.599 59.382 58.100 -0.528 0.000 1.182 38 Y CB -0.249 37.666 38.460 -0.908 0.000 0.979 38 Y HN 0.077 nan 8.280 nan 0.000 0.521 39 M N -0.140 119.072 119.600 -0.648 0.000 2.229 39 M HA -0.198 4.282 4.480 -0.001 0.000 0.264 39 M C 0.949 176.758 176.300 -0.818 0.000 1.063 39 M CA 1.385 56.280 55.300 -0.676 0.000 1.114 39 M CB -0.169 32.183 32.600 -0.413 0.000 1.387 39 M HN 0.203 nan 8.290 nan 0.000 0.420 40 N N -0.542 117.793 118.700 -0.608 0.000 2.370 40 N HA -0.017 4.723 4.740 -0.001 0.000 0.198 40 N C -0.508 174.757 175.510 -0.407 0.000 1.156 40 N CA 0.402 53.162 53.050 -0.482 0.000 0.839 40 N CB -0.237 38.078 38.487 -0.287 0.000 0.989 40 N HN 0.338 nan 8.380 nan 0.000 0.468 41 H N -0.808 118.079 119.070 -0.304 0.000 2.791 41 H HA -0.151 4.404 4.556 -0.001 0.000 0.302 41 H C 0.807 176.048 175.328 -0.146 0.000 1.198 41 H CA 0.687 56.589 56.048 -0.245 0.000 1.145 41 H CB -1.912 27.741 29.762 -0.182 0.000 1.385 41 H HN 0.391 nan 8.280 nan 0.000 0.409 42 M N 0.021 119.550 119.600 -0.118 0.000 2.441 42 M HA 0.229 4.709 4.480 -0.001 0.000 0.244 42 M C 1.135 177.420 176.300 -0.026 0.000 1.122 42 M CA 0.634 55.884 55.300 -0.085 0.000 1.041 42 M CB 0.721 33.169 32.600 -0.253 0.000 1.438 42 M HN 0.271 nan 8.290 nan 0.000 0.484 43 I N -3.203 117.360 120.570 -0.011 0.000 2.769 43 I HA 0.608 4.778 4.170 -0.001 0.000 0.298 43 I C -0.746 175.495 176.117 0.206 0.000 1.128 43 I CA -1.189 60.172 61.300 0.102 0.000 1.031 43 I CB 1.842 39.890 38.000 0.079 0.000 1.235 43 I HN -0.270 nan 8.210 nan 0.000 0.423 44 E N 2.964 123.286 120.200 0.202 0.000 2.409 44 E HA 0.075 4.424 4.350 -0.001 0.000 0.257 44 E C 0.914 177.694 176.600 0.300 0.000 1.150 44 E CA -0.097 56.441 56.400 0.230 0.000 0.942 44 E CB 1.010 30.799 29.700 0.149 0.000 0.979 44 E HN 0.729 nan 8.360 nan 0.000 0.447 45 K N 1.102 121.685 120.400 0.304 0.000 2.147 45 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 45 K C 1.044 177.688 176.600 0.073 0.000 1.049 45 K CA 1.405 57.786 56.287 0.157 0.000 0.936 45 K CB 0.037 32.639 32.500 0.170 0.000 0.722 45 K HN 0.227 nan 8.250 nan 0.000 0.446 46 E N 1.605 121.852 120.200 0.079 0.000 2.028 46 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 46 E C 2.220 178.836 176.600 0.027 0.000 0.988 46 E CA 1.547 57.964 56.400 0.028 0.000 0.799 46 E CB -0.223 29.498 29.700 0.036 0.000 0.755 46 E HN 0.395 nan 8.360 nan 0.000 0.447 47 Q N -0.328 119.522 119.800 0.083 0.000 2.077 47 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 47 Q C 2.043 178.112 176.000 0.116 0.000 0.989 47 Q CA 1.585 57.445 55.803 0.095 0.000 0.853 47 Q CB -0.429 28.390 28.738 0.134 0.000 0.907 47 Q HN 0.539 nan 8.270 nan 0.000 0.418 48 W N 0.771 122.026 121.300 -0.074 0.000 2.379 48 W HA -0.180 4.480 4.660 -0.000 0.000 0.307 48 W C 2.000 178.429 176.519 -0.150 0.000 1.200 48 W CA 1.269 58.531 57.345 -0.138 0.000 1.297 48 W CB -0.218 29.083 29.460 -0.265 0.000 1.140 48 W HN 0.145 nan 8.180 nan 0.000 0.507 49 A N 1.368 123.877 122.820 -0.518 0.000 1.908 49 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 49 A C 1.946 179.291 177.584 -0.398 0.000 1.181 49 A CA 2.373 54.031 52.037 -0.631 0.000 0.627 49 A CB -0.982 17.807 19.000 -0.351 0.000 0.818 49 A HN 0.371 nan 8.150 nan 0.000 0.445 50 R N 0.005 120.377 120.500 -0.214 0.000 2.075 50 R HA 0.044 4.384 4.340 -0.001 0.000 0.232 50 R C 2.132 178.362 176.300 -0.116 0.000 1.126 50 R CA 1.874 57.896 56.100 -0.131 0.000 0.963 50 R CB -0.794 29.471 30.300 -0.059 0.000 0.858 50 R HN 0.374 nan 8.270 nan 0.000 0.435 51 A N 0.200 122.964 122.820 -0.094 0.000 1.930 51 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 51 A C 2.347 179.876 177.584 -0.092 0.000 1.175 51 A CA 1.550 53.562 52.037 -0.042 0.000 0.627 51 A CB -0.956 18.068 19.000 0.041 0.000 0.815 51 A HN 0.477 nan 8.150 nan 0.000 0.443 52 A N -0.106 122.552 122.820 -0.269 0.000 1.898 52 A HA 0.192 4.512 4.320 -0.001 0.000 0.216 52 A C 2.479 179.929 177.584 -0.224 0.000 1.181 52 A CA 1.962 53.793 52.037 -0.343 0.000 0.620 52 A CB -0.925 17.545 19.000 -0.883 0.000 0.819 52 A HN 0.986 nan 8.150 nan 0.000 0.442 53 A N -0.538 122.145 122.820 -0.228 0.000 1.898 53 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 53 A C 2.193 179.735 177.584 -0.070 0.000 1.181 53 A CA 1.683 53.633 52.037 -0.144 0.000 0.620 53 A CB -0.912 18.003 19.000 -0.141 0.000 0.819 53 A HN 0.386 nan 8.150 nan 0.000 0.442 54 V N 0.140 120.028 119.914 -0.045 0.000 2.407 54 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 54 V C 2.517 178.642 176.094 0.051 0.000 1.055 54 V CA 1.913 64.221 62.300 0.014 0.000 1.049 54 V CB -0.723 31.124 31.823 0.040 0.000 0.662 54 V HN 0.557 nan 8.190 nan 0.000 0.455 55 L N -0.755 120.499 121.223 0.051 0.000 2.109 55 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 55 L C 2.727 179.619 176.870 0.036 0.000 1.086 55 L CA 1.335 56.232 54.840 0.095 0.000 0.760 55 L CB -0.491 41.632 42.059 0.107 0.000 0.910 55 L HN 0.210 nan 8.230 nan 0.000 0.437 56 R N 0.038 120.534 120.500 -0.006 0.000 2.189 56 R HA -0.165 4.175 4.340 -0.001 0.000 0.223 56 R C 2.194 178.482 176.300 -0.019 0.000 1.092 56 R CA 0.946 57.035 56.100 -0.018 0.000 0.989 56 R CB -0.105 30.168 30.300 -0.046 0.000 0.876 56 R HN 0.301 nan 8.270 nan 0.000 0.457 57 K N 0.836 121.226 120.400 -0.017 0.000 2.076 57 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 57 K C 1.816 178.401 176.600 -0.025 0.000 1.051 57 K CA 0.852 57.129 56.287 -0.018 0.000 0.949 57 K CB 0.237 32.730 32.500 -0.010 0.000 0.726 57 K HN -0.089 nan 8.250 nan 0.000 0.443 58 E N 0.958 121.145 120.200 -0.022 0.000 2.085 58 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 58 E C 1.957 178.494 176.600 -0.106 0.000 0.994 58 E CA 0.862 57.212 56.400 -0.083 0.000 0.801 58 E CB -0.138 29.507 29.700 -0.092 0.000 0.743 58 E HN 0.219 nan 8.360 nan 0.000 0.453 59 L N 1.194 122.382 121.223 -0.057 0.000 2.093 59 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 59 L C 2.232 179.081 176.870 -0.035 0.000 1.085 59 L CA 1.658 56.473 54.840 -0.041 0.000 0.755 59 L CB -0.404 41.653 42.059 -0.004 0.000 0.904 59 L HN -0.001 nan 8.230 nan 0.000 0.435 60 E N -0.876 119.306 120.200 -0.030 0.000 2.208 60 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 60 E C 2.097 178.680 176.600 -0.029 0.000 0.988 60 E CA 1.214 57.600 56.400 -0.024 0.000 0.828 60 E CB -0.046 29.642 29.700 -0.020 0.000 0.763 60 E HN 0.588 nan 8.360 nan 0.000 0.478 61 Q N -0.106 119.670 119.800 -0.040 0.000 2.123 61 Q HA 0.004 4.343 4.340 -0.001 0.000 0.199 61 Q C 0.885 176.858 176.000 -0.046 0.000 0.966 61 Q CA 1.433 57.212 55.803 -0.041 0.000 0.845 61 Q CB -0.058 28.652 28.738 -0.047 0.000 0.907 61 Q HN 0.375 nan 8.270 nan 0.000 0.439 62 T N 0.000 114.517 114.554 -0.062 0.000 0.000 62 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 62 T CA 0.000 62.066 62.100 -0.057 0.000 0.000 62 T CB 0.000 68.815 68.868 -0.088 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000