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 1ail_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSNTVSSFQ VDCFLWHVRK QVVDQELGDA PFLDRLRRDQ KSLRGRGSTL DATA SEQUENCE GLNIEAATHV GKQIVEKILK 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 0.000 1 M C 0.000 176.294 176.300 -0.010 0.000 0.000 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.000 1 M CB 0.000 32.582 32.600 -0.030 0.000 0.000 2 D N 1.812 122.210 120.400 -0.005 0.000 2.362 2 D HA 0.111 4.750 4.640 -0.002 0.000 0.242 2 D C 0.923 177.229 176.300 0.009 0.000 1.132 2 D CA 0.146 54.148 54.000 0.003 0.000 0.907 2 D CB 1.767 42.571 40.800 0.006 0.000 1.195 2 D HN 0.643 nan 8.370 nan 0.000 0.429 3 S N 1.318 117.025 115.700 0.012 0.000 2.370 3 S HA -0.210 4.258 4.470 -0.002 0.000 0.226 3 S C 1.415 176.031 174.600 0.027 0.000 1.033 3 S CA 1.369 59.579 58.200 0.018 0.000 1.011 3 S CB -0.060 63.149 63.200 0.016 0.000 0.852 3 S HN 0.343 nan 8.310 nan 0.000 0.457 4 N N 0.594 119.309 118.700 0.026 0.000 2.309 4 N HA -0.010 4.728 4.740 -0.002 0.000 0.182 4 N C 1.665 177.202 175.510 0.046 0.000 1.018 4 N CA 1.442 54.513 53.050 0.034 0.000 0.876 4 N CB -0.920 37.584 38.487 0.029 0.000 0.972 4 N HN 0.407 nan 8.380 nan 0.000 0.434 5 T N 0.102 114.679 114.554 0.039 0.000 2.821 5 T HA -0.018 4.330 4.350 -0.002 0.000 0.267 5 T C 2.053 176.801 174.700 0.079 0.000 1.046 5 T CA 0.699 62.827 62.100 0.047 0.000 1.139 5 T CB -0.132 68.746 68.868 0.016 0.000 0.871 5 T HN -0.025 nan 8.240 nan 0.000 0.454 6 V N 2.322 122.275 119.914 0.066 0.000 2.307 6 V HA -0.163 3.955 4.120 -0.002 0.000 0.245 6 V C 2.788 178.964 176.094 0.138 0.000 1.045 6 V CA 2.024 64.383 62.300 0.099 0.000 1.024 6 V CB -0.971 30.889 31.823 0.061 0.000 0.651 6 V HN 0.616 nan 8.190 nan 0.000 0.449 7 S N -0.328 115.428 115.700 0.092 0.000 2.402 7 S HA -0.161 4.307 4.470 -0.002 0.000 0.229 7 S C 2.035 176.691 174.600 0.094 0.000 1.021 7 S CA 1.470 59.719 58.200 0.082 0.000 0.974 7 S CB -0.471 62.762 63.200 0.054 0.000 0.800 7 S HN 0.487 nan 8.310 nan 0.000 0.484 8 S N 1.395 117.157 115.700 0.104 0.000 2.368 8 S HA 0.031 4.500 4.470 -0.002 0.000 0.225 8 S C 1.361 176.041 174.600 0.133 0.000 1.030 8 S CA 1.232 59.494 58.200 0.103 0.000 0.999 8 S CB -0.584 62.672 63.200 0.094 0.000 0.844 8 S HN 0.604 nan 8.310 nan 0.000 0.459 9 F N 2.336 122.302 119.950 0.026 0.000 2.146 9 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 9 F C 2.346 178.171 175.800 0.041 0.000 1.096 9 F CA 1.424 59.438 58.000 0.024 0.000 1.275 9 F CB -0.482 38.523 39.000 0.009 0.000 1.008 9 F HN 0.165 nan 8.300 nan 0.000 0.480 10 Q N -0.320 119.516 119.800 0.061 0.000 2.050 10 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 10 Q C 2.331 178.319 176.000 -0.020 0.000 0.980 10 Q CA 2.063 57.857 55.803 -0.016 0.000 0.840 10 Q CB -0.555 28.221 28.738 0.064 0.000 0.898 10 Q HN 0.342 nan 8.270 nan 0.000 0.424 11 V N 1.446 121.379 119.914 0.031 0.000 2.295 11 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 11 V C 1.603 177.734 176.094 0.062 0.000 1.049 11 V CA 2.049 64.400 62.300 0.085 0.000 1.024 11 V CB -0.490 31.380 31.823 0.078 0.000 0.648 11 V HN 0.347 nan 8.190 nan 0.000 0.447 12 D N -0.807 119.581 120.400 -0.020 0.000 2.178 12 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 12 D C 2.151 178.406 176.300 -0.076 0.000 0.980 12 D CA 1.490 55.465 54.000 -0.042 0.000 0.842 12 D CB -0.373 40.391 40.800 -0.059 0.000 0.948 12 D HN 0.458 nan 8.370 nan 0.000 0.472 13 C N 0.115 119.279 119.300 -0.227 0.000 2.446 13 C HA -0.123 4.335 4.460 -0.002 0.000 0.277 13 C C 2.474 177.512 174.990 0.079 0.000 1.275 13 C CA 0.028 58.934 59.018 -0.187 0.000 1.727 13 C CB -1.128 26.393 27.740 -0.366 0.000 2.010 13 C HN 0.286 nan 8.230 nan 0.000 0.486 14 F N 1.384 121.310 119.950 -0.041 0.000 2.146 14 F HA -0.018 4.507 4.527 -0.003 0.000 0.298 14 F C 2.063 177.923 175.800 0.101 0.000 1.096 14 F CA 1.425 59.442 58.000 0.030 0.000 1.275 14 F CB -0.596 38.402 39.000 -0.004 0.000 1.008 14 F HN 0.104 nan 8.300 nan 0.000 0.480 15 L N -1.465 119.703 121.223 -0.093 0.000 2.083 15 L HA -0.226 4.112 4.340 -0.002 0.000 0.209 15 L C 2.314 179.091 176.870 -0.154 0.000 1.083 15 L CA 1.530 56.253 54.840 -0.194 0.000 0.752 15 L CB -1.051 40.978 42.059 -0.050 0.000 0.899 15 L HN 0.383 nan 8.230 nan 0.000 0.433 16 W N 0.787 121.983 121.300 -0.173 0.000 2.338 16 W HA -0.279 4.380 4.660 -0.001 0.000 0.304 16 W C 2.795 179.230 176.519 -0.139 0.000 1.212 16 W CA 2.157 59.412 57.345 -0.150 0.000 1.264 16 W CB -0.255 29.133 29.460 -0.121 0.000 1.142 16 W HN 0.241 nan 8.180 nan 0.000 0.512 17 H N -0.742 118.323 119.070 -0.007 0.000 2.352 17 H HA -0.184 4.371 4.556 -0.003 0.000 0.299 17 H C 1.979 177.102 175.328 -0.343 0.000 1.097 17 H CA 2.959 58.931 56.048 -0.127 0.000 1.311 17 H CB -0.470 29.274 29.762 -0.030 0.000 1.377 17 H HN 0.017 nan 8.280 nan 0.000 0.504 18 V N 0.702 120.317 119.914 -0.498 0.000 2.343 18 V HA -0.232 3.886 4.120 -0.002 0.000 0.247 18 V C 2.509 178.379 176.094 -0.373 0.000 1.051 18 V CA 2.233 64.252 62.300 -0.468 0.000 1.036 18 V CB -0.461 31.101 31.823 -0.434 0.000 0.654 18 V HN 0.401 nan 8.190 nan 0.000 0.451 19 R N 0.251 120.522 120.500 -0.382 0.000 2.096 19 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 19 R C 2.354 178.442 176.300 -0.352 0.000 1.127 19 R CA 1.632 57.570 56.100 -0.270 0.000 0.968 19 R CB -0.359 29.677 30.300 -0.440 0.000 0.861 19 R HN 0.393 nan 8.270 nan 0.000 0.440 20 K N 0.688 120.668 120.400 -0.701 0.000 2.057 20 K HA -0.166 4.152 4.320 -0.002 0.000 0.207 20 K C 1.957 178.333 176.600 -0.373 0.000 1.049 20 K CA 1.482 57.384 56.287 -0.641 0.000 0.931 20 K CB 0.059 32.011 32.500 -0.912 0.000 0.714 20 K HN 0.011 nan 8.250 nan 0.000 0.440 21 Q N 0.115 119.674 119.800 -0.401 0.000 2.119 21 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 21 Q C 2.230 178.119 176.000 -0.185 0.000 0.972 21 Q CA 1.285 56.920 55.803 -0.280 0.000 0.847 21 Q CB -0.454 28.101 28.738 -0.305 0.000 0.903 21 Q HN 0.227 nan 8.270 nan 0.000 0.433 22 V N 0.314 120.128 119.914 -0.167 0.000 2.295 22 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 22 V C 2.440 178.452 176.094 -0.137 0.000 1.049 22 V CA 1.355 63.566 62.300 -0.148 0.000 1.024 22 V CB -0.599 31.132 31.823 -0.154 0.000 0.648 22 V HN 0.101 nan 8.190 nan 0.000 0.447 23 V N 0.159 120.031 119.914 -0.070 0.000 2.407 23 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 23 V C 2.177 178.228 176.094 -0.071 0.000 1.055 23 V CA 2.124 64.395 62.300 -0.047 0.000 1.049 23 V CB -0.670 31.150 31.823 -0.005 0.000 0.662 23 V HN 0.560 nan 8.190 nan 0.000 0.455 24 D N -0.631 119.716 120.400 -0.089 0.000 2.264 24 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 24 D C 2.100 178.360 176.300 -0.066 0.000 0.966 24 D CA 0.707 54.665 54.000 -0.070 0.000 0.864 24 D CB -0.120 40.635 40.800 -0.075 0.000 0.933 24 D HN 0.390 nan 8.370 nan 0.000 0.499 25 Q N 0.201 119.951 119.800 -0.082 0.000 2.365 25 Q HA 0.027 4.365 4.340 -0.002 0.000 0.203 25 Q C -0.185 175.768 176.000 -0.078 0.000 0.929 25 Q CA 0.071 55.828 55.803 -0.077 0.000 0.948 25 Q CB 0.287 28.972 28.738 -0.089 0.000 1.043 25 Q HN 0.426 nan 8.270 nan 0.000 0.505 26 E N -0.116 120.037 120.200 -0.078 0.000 2.513 26 E HA -0.211 4.138 4.350 -0.002 0.000 0.257 26 E C 0.125 176.663 176.600 -0.104 0.000 1.098 26 E CA 0.159 56.514 56.400 -0.075 0.000 0.752 26 E CB -1.632 28.035 29.700 -0.055 0.000 1.324 26 E HN 0.319 nan 8.360 nan 0.000 0.403 27 L N -0.737 120.395 121.223 -0.151 0.000 2.693 27 L HA 0.247 4.585 4.340 -0.002 0.000 0.235 27 L C 1.253 177.932 176.870 -0.318 0.000 1.127 27 L CA 0.202 54.918 54.840 -0.207 0.000 0.914 27 L CB 0.641 42.564 42.059 -0.227 0.000 1.193 27 L HN 0.171 nan 8.230 nan 0.000 0.502 28 G N -0.012 108.611 108.800 -0.294 0.000 2.389 28 G HA2 0.397 4.355 3.960 -0.002 0.000 0.317 28 G HA3 0.397 4.355 3.960 -0.002 0.000 0.317 28 G C -0.897 173.928 174.900 -0.126 0.000 1.137 28 G CA -0.325 44.556 45.100 -0.366 0.000 0.870 28 G HN 0.105 nan 8.290 nan 0.000 0.496 29 D N 0.386 120.744 120.400 -0.070 0.000 2.506 29 D HA 0.472 5.111 4.640 -0.002 0.000 0.272 29 D C 1.495 177.836 176.300 0.067 0.000 1.214 29 D CA -0.010 53.990 54.000 0.000 0.000 1.067 29 D CB 0.877 41.672 40.800 -0.009 0.000 1.117 29 D HN 0.375 nan 8.370 nan 0.000 0.578 30 A N -0.416 122.431 122.820 0.046 0.000 1.877 30 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 30 A C -0.454 177.169 177.584 0.066 0.000 1.186 30 A CA 1.617 53.684 52.037 0.050 0.000 0.620 30 A CB -1.805 17.212 19.000 0.028 0.000 0.822 30 A HN 0.575 nan 8.150 nan 0.000 0.443 31 P HA -0.091 nan 4.420 nan 0.000 0.219 31 P C 1.352 178.705 177.300 0.088 0.000 1.150 31 P CA 0.709 63.846 63.100 0.062 0.000 0.814 31 P CB -0.121 31.612 31.700 0.055 0.000 0.787 32 F N -0.175 119.758 119.950 -0.028 0.000 2.146 32 F HA -0.124 4.401 4.527 -0.002 0.000 0.298 32 F C 1.996 177.768 175.800 -0.047 0.000 1.096 32 F CA 1.092 59.066 58.000 -0.043 0.000 1.275 32 F CB -0.696 38.268 39.000 -0.059 0.000 1.008 32 F HN -0.252 nan 8.300 nan 0.000 0.480 33 L N 0.415 121.739 121.223 0.168 0.000 2.056 33 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 33 L C 2.018 178.891 176.870 0.005 0.000 1.078 33 L CA 2.120 57.003 54.840 0.071 0.000 0.749 33 L CB -0.739 41.367 42.059 0.079 0.000 0.901 33 L HN 0.132 nan 8.230 nan 0.000 0.433 34 D N -0.794 119.614 120.400 0.012 0.000 2.117 34 D HA -0.201 4.438 4.640 -0.002 0.000 0.197 34 D C 2.297 178.585 176.300 -0.019 0.000 0.987 34 D CA 1.315 55.317 54.000 0.004 0.000 0.829 34 D CB 0.095 40.902 40.800 0.011 0.000 0.961 34 D HN 0.179 nan 8.370 nan 0.000 0.460 35 R N -0.533 119.927 120.500 -0.068 0.000 2.096 35 R HA -0.080 4.258 4.340 -0.002 0.000 0.235 35 R C 2.322 178.570 176.300 -0.087 0.000 1.127 35 R CA 0.771 56.813 56.100 -0.098 0.000 0.968 35 R CB -0.418 29.775 30.300 -0.178 0.000 0.861 35 R HN 0.248 nan 8.270 nan 0.000 0.440 36 L N 1.231 122.362 121.223 -0.155 0.000 2.017 36 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 36 L C 2.288 179.294 176.870 0.228 0.000 1.073 36 L CA 1.722 56.531 54.840 -0.051 0.000 0.745 36 L CB -0.170 41.757 42.059 -0.220 0.000 0.894 36 L HN 0.008 nan 8.230 nan 0.000 0.432 37 R N -0.909 119.661 120.500 0.117 0.000 2.073 37 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 37 R C 2.402 178.756 176.300 0.090 0.000 1.134 37 R CA 1.584 57.759 56.100 0.125 0.000 0.952 37 R CB -0.396 29.945 30.300 0.068 0.000 0.850 37 R HN 0.384 nan 8.270 nan 0.000 0.433 38 R N 0.542 121.076 120.500 0.056 0.000 2.073 38 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 38 R C 1.728 178.046 176.300 0.029 0.000 1.134 38 R CA 1.588 57.706 56.100 0.030 0.000 0.952 38 R CB -0.229 30.080 30.300 0.015 0.000 0.850 38 R HN 0.221 nan 8.270 nan 0.000 0.433 39 D N 0.191 120.632 120.400 0.068 0.000 2.178 39 D HA -0.174 4.465 4.640 -0.002 0.000 0.202 39 D C 1.826 178.080 176.300 -0.077 0.000 0.974 39 D CA 0.962 54.997 54.000 0.058 0.000 0.841 39 D CB -0.123 40.777 40.800 0.167 0.000 0.953 39 D HN 0.300 nan 8.370 nan 0.000 0.478 40 Q N 0.466 120.218 119.800 -0.080 0.000 2.084 40 Q HA -0.170 4.168 4.340 -0.002 0.000 0.202 40 Q C 1.590 177.433 176.000 -0.262 0.000 0.978 40 Q CA 1.125 56.652 55.803 -0.461 0.000 0.844 40 Q CB 0.251 28.824 28.738 -0.275 0.000 0.898 40 Q HN -0.083 nan 8.270 nan 0.000 0.426 41 K N 0.176 120.510 120.400 -0.111 0.000 2.057 41 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 41 K C 2.176 178.739 176.600 -0.063 0.000 1.049 41 K CA 1.342 57.585 56.287 -0.073 0.000 0.931 41 K CB -0.886 31.594 32.500 -0.032 0.000 0.714 41 K HN 0.124 nan 8.250 nan 0.000 0.440 42 S N 0.681 116.350 115.700 -0.051 0.000 2.368 42 S HA -0.020 4.449 4.470 -0.002 0.000 0.225 42 S C 1.973 176.570 174.600 -0.004 0.000 1.030 42 S CA 0.721 58.909 58.200 -0.021 0.000 0.999 42 S CB -0.121 63.075 63.200 -0.006 0.000 0.844 42 S HN 0.206 nan 8.310 nan 0.000 0.459 43 L N 0.864 122.055 121.223 -0.054 0.000 2.056 43 L HA -0.026 4.312 4.340 -0.002 0.000 0.207 43 L C 2.954 179.871 176.870 0.078 0.000 1.078 43 L CA 1.063 55.906 54.840 0.004 0.000 0.749 43 L CB -0.380 41.541 42.059 -0.229 0.000 0.901 43 L HN 0.247 nan 8.230 nan 0.000 0.433 44 R N -0.211 120.261 120.500 -0.046 0.000 2.096 44 R HA -0.108 4.230 4.340 -0.002 0.000 0.235 44 R C 2.239 178.534 176.300 -0.007 0.000 1.127 44 R CA 1.407 57.491 56.100 -0.027 0.000 0.968 44 R CB -0.791 29.464 30.300 -0.075 0.000 0.861 44 R HN 0.427 nan 8.270 nan 0.000 0.440 45 G N 0.852 109.644 108.800 -0.013 0.000 2.402 45 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.216 45 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.216 45 G C 1.554 176.435 174.900 -0.031 0.000 1.162 45 G CA 0.280 45.367 45.100 -0.021 0.000 0.777 45 G HN 0.262 nan 8.290 nan 0.000 0.539 46 R N 0.001 120.502 120.500 0.000 0.000 2.092 46 R HA 0.013 4.352 4.340 -0.002 0.000 0.231 46 R C 2.881 179.005 176.300 -0.292 0.000 1.119 46 R CA 0.983 57.044 56.100 -0.066 0.000 0.970 46 R CB -0.446 29.907 30.300 0.088 0.000 0.864 46 R HN 0.356 nan 8.270 nan 0.000 0.440 47 G N -0.448 108.240 108.800 -0.187 0.000 2.402 47 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 47 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 47 G C 1.466 176.248 174.900 -0.196 0.000 1.162 47 G CA 0.699 45.617 45.100 -0.302 0.000 0.777 47 G HN 0.240 nan 8.290 nan 0.000 0.539 48 S N -0.117 115.519 115.700 -0.106 0.000 2.356 48 S HA -0.115 4.354 4.470 -0.002 0.000 0.223 48 S C 2.626 177.167 174.600 -0.099 0.000 1.032 48 S CA 1.999 60.150 58.200 -0.082 0.000 1.005 48 S CB -0.492 62.677 63.200 -0.052 0.000 0.867 48 S HN 0.439 nan 8.310 nan 0.000 0.449 49 T N 2.618 117.105 114.554 -0.112 0.000 2.684 49 T HA -0.019 4.329 4.350 -0.002 0.000 0.267 49 T C 1.665 176.286 174.700 -0.132 0.000 1.036 49 T CA 1.296 63.333 62.100 -0.105 0.000 1.148 49 T CB -0.346 68.464 68.868 -0.096 0.000 0.863 49 T HN 0.308 nan 8.240 nan 0.000 0.436 50 L N 0.215 121.314 121.223 -0.208 0.000 2.313 50 L HA 0.219 4.557 4.340 -0.002 0.000 0.214 50 L C 1.938 178.707 176.870 -0.168 0.000 1.119 50 L CA 0.523 55.232 54.840 -0.218 0.000 0.809 50 L CB -0.627 41.216 42.059 -0.361 0.000 0.933 50 L HN 0.502 nan 8.230 nan 0.000 0.449 51 G N 0.959 109.668 108.800 -0.151 0.000 2.176 51 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.252 51 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.252 51 G C -0.022 174.824 174.900 -0.091 0.000 1.024 51 G CA -0.159 44.882 45.100 -0.098 0.000 0.755 51 G HN 0.213 nan 8.290 nan 0.000 0.507 52 L N 0.558 121.697 121.223 -0.139 0.000 2.295 52 L HA 0.369 4.707 4.340 -0.002 0.000 0.285 52 L C 0.680 177.566 176.870 0.027 0.000 1.035 52 L CA -1.061 53.739 54.840 -0.067 0.000 0.806 52 L CB 1.321 43.294 42.059 -0.144 0.000 1.214 52 L HN 0.257 nan 8.230 nan 0.000 0.426 53 N N 3.440 122.178 118.700 0.064 0.000 2.475 53 N HA 0.064 4.803 4.740 -0.002 0.000 0.267 53 N C 0.851 176.439 175.510 0.131 0.000 1.169 53 N CA 0.189 53.285 53.050 0.077 0.000 0.947 53 N CB 1.162 39.684 38.487 0.058 0.000 1.061 53 N HN 0.601 nan 8.380 nan 0.000 0.466 54 I N 2.641 123.281 120.570 0.117 0.000 2.315 54 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 54 I C 1.870 178.006 176.117 0.031 0.000 1.117 54 I CA 0.763 62.129 61.300 0.109 0.000 1.404 54 I CB 0.046 38.076 38.000 0.050 0.000 1.071 54 I HN 0.563 nan 8.210 nan 0.000 0.419 55 E N 0.957 121.173 120.200 0.026 0.000 2.106 55 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 55 E C 2.325 178.944 176.600 0.030 0.000 0.984 55 E CA 1.348 57.745 56.400 -0.006 0.000 0.806 55 E CB -0.228 29.499 29.700 0.044 0.000 0.750 55 E HN 0.489 nan 8.360 nan 0.000 0.458 56 A N 1.691 124.569 122.820 0.096 0.000 1.877 56 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 56 A C 2.453 180.098 177.584 0.102 0.000 1.186 56 A CA 2.027 54.142 52.037 0.129 0.000 0.620 56 A CB -0.600 18.459 19.000 0.099 0.000 0.822 56 A HN 0.268 nan 8.150 nan 0.000 0.443 57 A N -1.018 121.858 122.820 0.094 0.000 1.902 57 A HA -0.084 4.234 4.320 -0.002 0.000 0.217 57 A C 2.293 179.875 177.584 -0.003 0.000 1.181 57 A CA 2.297 54.388 52.037 0.089 0.000 0.623 57 A CB -1.310 17.801 19.000 0.185 0.000 0.818 57 A HN 0.432 nan 8.150 nan 0.000 0.443 58 T N -0.687 113.827 114.554 -0.066 0.000 2.720 58 T HA -0.157 4.191 4.350 -0.002 0.000 0.268 58 T C 1.832 176.451 174.700 -0.134 0.000 1.037 58 T CA 1.630 63.674 62.100 -0.095 0.000 1.144 58 T CB -0.475 68.278 68.868 -0.191 0.000 0.864 58 T HN 0.600 nan 8.240 nan 0.000 0.444 59 H N 0.211 119.264 119.070 -0.028 0.000 2.389 59 H HA 0.052 4.607 4.556 -0.003 0.000 0.299 59 H C 2.471 177.732 175.328 -0.111 0.000 1.081 59 H CA 0.934 56.933 56.048 -0.082 0.000 1.345 59 H CB -0.550 29.180 29.762 -0.054 0.000 1.393 59 H HN 0.218 nan 8.280 nan 0.000 0.520 60 V N 0.263 120.206 119.914 0.048 0.000 2.453 60 V HA -0.127 3.991 4.120 -0.002 0.000 0.247 60 V C 2.741 178.800 176.094 -0.059 0.000 1.048 60 V CA 1.565 63.866 62.300 0.002 0.000 1.049 60 V CB -1.022 30.819 31.823 0.030 0.000 0.672 60 V HN 0.491 nan 8.190 nan 0.000 0.457 61 G N -0.016 108.752 108.800 -0.054 0.000 2.440 61 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 61 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 61 G C 1.605 176.308 174.900 -0.328 0.000 1.154 61 G CA 1.201 46.269 45.100 -0.054 0.000 0.767 61 G HN 0.516 nan 8.290 nan 0.000 0.552 62 K N 0.170 120.121 120.400 -0.748 0.000 2.032 62 K HA -0.185 4.133 4.320 -0.002 0.000 0.209 62 K C 2.618 178.887 176.600 -0.552 0.000 1.048 62 K CA 1.796 57.295 56.287 -1.313 0.000 0.927 62 K CB -0.218 31.699 32.500 -0.972 0.000 0.712 62 K HN 0.409 nan 8.250 nan 0.000 0.441 63 Q N 0.276 119.906 119.800 -0.284 0.000 2.084 63 Q HA -0.137 4.201 4.340 -0.002 0.000 0.202 63 Q C 2.187 178.121 176.000 -0.110 0.000 0.978 63 Q CA 1.813 57.526 55.803 -0.150 0.000 0.844 63 Q CB -0.130 28.556 28.738 -0.086 0.000 0.898 63 Q HN 0.390 nan 8.270 nan 0.000 0.426 64 I N -0.196 120.316 120.570 -0.097 0.000 2.179 64 I HA -0.265 3.903 4.170 -0.002 0.000 0.242 64 I C 2.089 178.188 176.117 -0.029 0.000 1.088 64 I CA 0.916 62.192 61.300 -0.041 0.000 1.357 64 I CB -0.154 37.839 38.000 -0.010 0.000 1.051 64 I HN 0.060 nan 8.210 nan 0.000 0.409 65 V N 0.418 120.302 119.914 -0.049 0.000 2.453 65 V HA -0.226 3.892 4.120 -0.002 0.000 0.247 65 V C 2.290 178.388 176.094 0.007 0.000 1.048 65 V CA 1.653 63.968 62.300 0.024 0.000 1.049 65 V CB -0.581 31.332 31.823 0.150 0.000 0.672 65 V HN 0.413 nan 8.190 nan 0.000 0.457 66 E N 0.030 120.198 120.200 -0.053 0.000 2.077 66 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 66 E C 2.301 178.894 176.600 -0.012 0.000 0.989 66 E CA 1.190 57.573 56.400 -0.027 0.000 0.800 66 E CB -0.134 29.532 29.700 -0.056 0.000 0.746 66 E HN 0.556 nan 8.360 nan 0.000 0.452 67 K N 0.430 120.819 120.400 -0.019 0.000 2.063 67 K HA -0.137 4.181 4.320 -0.002 0.000 0.208 67 K C 2.134 178.737 176.600 0.005 0.000 1.048 67 K CA 1.047 57.330 56.287 -0.007 0.000 0.928 67 K CB -0.081 32.413 32.500 -0.009 0.000 0.713 67 K HN 0.172 nan 8.250 nan 0.000 0.442 68 I N 0.944 121.521 120.570 0.012 0.000 2.286 68 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 68 I C 1.994 178.126 176.117 0.024 0.000 1.104 68 I CA 0.987 62.299 61.300 0.021 0.000 1.397 68 I CB -0.138 37.880 38.000 0.030 0.000 1.072 68 I HN 0.141 nan 8.210 nan 0.000 0.417 69 L N 0.633 121.873 121.223 0.029 0.000 2.549 69 L HA -0.108 4.231 4.340 -0.002 0.000 0.229 69 L C 1.539 178.422 176.870 0.022 0.000 1.158 69 L CA 0.565 55.424 54.840 0.031 0.000 0.842 69 L CB -0.458 41.627 42.059 0.043 0.000 0.952 69 L HN 0.204 nan 8.230 nan 0.000 0.452 70 K N 0.000 120.409 120.400 0.016 0.000 2.780 70 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 70 K CA 0.000 56.294 56.287 0.011 0.000 0.838 70 K CB 0.000 32.504 32.500 0.007 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543