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 3gto_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 I N 2.541 123.171 120.570 0.100 0.000 4.637 2 I HA -0.206 3.963 4.170 -0.002 0.000 0.126 2 I C -0.267 175.766 176.117 -0.141 0.000 1.134 2 I CA 1.048 62.339 61.300 -0.014 0.000 2.675 2 I CB -0.035 37.968 38.000 0.005 0.000 1.781 2 I HN 0.442 nan 8.210 nan 0.000 0.328 3 V N 9.065 128.577 119.914 -0.670 0.000 2.814 3 V HA -0.082 4.037 4.120 -0.002 0.000 0.298 3 V C -1.484 174.366 176.094 -0.407 0.000 1.195 3 V CA -0.480 61.205 62.300 -1.024 0.000 1.323 3 V CB -0.838 30.520 31.823 -0.775 0.000 0.842 3 V HN 0.735 nan 8.190 nan 0.000 0.494 4 P HA 0.301 nan 4.420 nan 0.000 0.274 4 P C -0.278 176.928 177.300 -0.158 0.000 1.237 4 P CA -0.337 62.671 63.100 -0.153 0.000 0.793 4 P CB 0.518 32.111 31.700 -0.178 0.000 0.977 5 V N 2.712 122.571 119.914 -0.092 0.000 3.003 5 V HA 0.196 4.315 4.120 -0.002 0.000 0.305 5 V C 0.525 176.555 176.094 -0.108 0.000 1.078 5 V CA -0.566 61.687 62.300 -0.079 0.000 1.083 5 V CB -0.522 31.278 31.823 -0.037 0.000 1.039 5 V HN 0.605 nan 8.190 nan 0.000 0.481 6 R N 0.470 120.910 120.500 -0.100 0.000 1.723 6 R HA -0.179 4.160 4.340 -0.002 0.000 0.346 6 R C 0.120 176.301 176.300 -0.198 0.000 1.264 6 R CA 0.377 56.412 56.100 -0.109 0.000 1.267 6 R CB -1.512 28.755 30.300 -0.055 0.000 3.519 6 R HN 1.070 nan 8.270 nan 0.000 0.481 7 C N 4.072 123.229 119.300 -0.237 0.000 2.597 7 C HA 0.050 4.509 4.460 -0.002 0.000 0.412 7 C C 1.868 176.702 174.990 -0.261 0.000 1.348 7 C CA -0.361 58.436 59.018 -0.369 0.000 1.769 7 C CB -0.571 27.034 27.740 -0.225 0.000 2.641 7 C HN 0.701 nan 8.230 nan 0.000 0.612 8 F N 2.832 122.775 119.950 -0.010 0.000 2.202 8 F HA -0.097 4.429 4.527 -0.002 0.000 0.301 8 F C 2.511 178.304 175.800 -0.011 0.000 1.082 8 F CA 1.608 59.603 58.000 -0.008 0.000 1.313 8 F CB -0.488 38.512 39.000 -0.001 0.000 1.024 8 F HN 0.731 nan 8.300 nan 0.000 0.495 9 S N -0.611 115.153 115.700 0.108 0.000 2.412 9 S HA -0.104 4.365 4.470 -0.002 0.000 0.223 9 S C 2.049 176.653 174.600 0.007 0.000 1.048 9 S CA 0.518 58.757 58.200 0.064 0.000 0.954 9 S CB -0.819 62.414 63.200 0.054 0.000 0.840 9 S HN 0.628 nan 8.310 nan 0.000 0.503 10 c N 1.088 119.668 118.600 -0.033 0.000 2.668 10 c HA 0.687 5.256 4.570 -0.002 0.000 0.283 10 c C 2.265 176.336 174.090 -0.033 0.000 1.317 10 c CA 0.869 57.169 56.329 -0.047 0.000 1.696 10 c CB -0.461 42.001 42.510 -0.080 0.000 2.138 10 c HN 0.663 nan 8.230 nan 0.000 0.520 11 G N 0.616 109.392 108.800 -0.040 0.000 3.134 11 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.195 11 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.195 11 G C 0.138 175.013 174.900 -0.042 0.000 1.054 11 G CA 0.146 45.228 45.100 -0.029 0.000 0.828 11 G HN 0.757 nan 8.290 nan 0.000 0.462 12 K N 2.215 122.586 120.400 -0.049 0.000 2.530 12 K HA 0.300 4.619 4.320 -0.002 0.000 0.280 12 K C 1.278 177.845 176.600 -0.056 0.000 1.004 12 K CA 0.360 56.618 56.287 -0.048 0.000 1.071 12 K CB 0.453 32.922 32.500 -0.050 0.000 0.876 12 K HN 0.842 nan 8.250 nan 0.000 0.487 13 V N 2.903 122.791 119.914 -0.043 0.000 2.644 13 V HA 0.003 4.122 4.120 -0.002 0.000 0.305 13 V C 0.679 176.742 176.094 -0.052 0.000 1.053 13 V CA 0.103 62.377 62.300 -0.044 0.000 1.186 13 V CB 0.727 32.533 31.823 -0.027 0.000 0.895 13 V HN 0.632 nan 8.190 nan 0.000 0.490 14 V N 1.025 120.898 119.914 -0.068 0.000 3.337 14 V HA 0.482 4.601 4.120 -0.002 0.000 0.307 14 V C 1.658 177.719 176.094 -0.055 0.000 1.505 14 V CA 0.542 62.801 62.300 -0.068 0.000 1.072 14 V CB -0.394 31.363 31.823 -0.109 0.000 0.929 14 V HN 0.982 nan 8.190 nan 0.000 0.455 15 G N 2.439 111.210 108.800 -0.049 0.000 2.464 15 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.214 15 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.214 15 G C 1.140 176.053 174.900 0.020 0.000 1.218 15 G CA 1.267 46.346 45.100 -0.034 0.000 0.794 15 G HN 0.681 nan 8.290 nan 0.000 0.542 16 D N 0.696 121.108 120.400 0.020 0.000 2.397 16 D HA -0.134 4.504 4.640 -0.002 0.000 0.219 16 D C 1.784 178.120 176.300 0.060 0.000 0.975 16 D CA 0.980 55.003 54.000 0.038 0.000 0.940 16 D CB -0.251 40.562 40.800 0.020 0.000 0.884 16 D HN 0.392 nan 8.370 nan 0.000 0.505 17 K N -1.102 119.342 120.400 0.073 0.000 2.352 17 K HA 0.067 4.386 4.320 -0.002 0.000 0.194 17 K C 1.724 178.424 176.600 0.166 0.000 1.038 17 K CA -0.257 56.083 56.287 0.088 0.000 1.023 17 K CB 0.022 32.550 32.500 0.046 0.000 0.840 17 K HN 0.194 nan 8.250 nan 0.000 0.519 18 W N 2.685 123.974 121.300 -0.018 0.000 2.332 18 W HA -0.274 4.386 4.660 -0.001 0.000 0.321 18 W C 1.281 177.863 176.519 0.105 0.000 1.219 18 W CA 1.515 58.874 57.345 0.024 0.000 1.277 18 W CB 0.131 29.572 29.460 -0.030 0.000 1.161 18 W HN 0.051 nan 8.180 nan 0.000 0.476 19 E N 0.441 120.695 120.200 0.090 0.000 2.055 19 E HA -0.251 4.098 4.350 -0.002 0.000 0.209 19 E C 2.088 178.624 176.600 -0.106 0.000 1.036 19 E CA 2.321 58.692 56.400 -0.048 0.000 0.849 19 E CB -1.073 28.653 29.700 0.043 0.000 0.767 19 E HN 0.227 nan 8.360 nan 0.000 0.461 20 S N 0.553 116.238 115.700 -0.025 0.000 2.374 20 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 20 S C 1.775 176.345 174.600 -0.049 0.000 1.037 20 S CA 1.563 59.748 58.200 -0.026 0.000 1.024 20 S CB -0.654 62.553 63.200 0.012 0.000 0.861 20 S HN 0.333 nan 8.310 nan 0.000 0.456 21 Y N 2.340 122.535 120.300 -0.175 0.000 1.993 21 Y HA -0.266 4.283 4.550 -0.002 0.000 0.267 21 Y C 2.058 177.780 175.900 -0.296 0.000 1.155 21 Y CA 1.501 59.467 58.100 -0.222 0.000 1.105 21 Y CB -0.990 37.323 38.460 -0.245 0.000 0.960 21 Y HN 0.078 nan 8.280 nan 0.000 0.486 22 L N 1.133 122.026 121.223 -0.551 0.000 2.011 22 L HA -0.393 3.946 4.340 -0.002 0.000 0.225 22 L C 2.312 178.957 176.870 -0.374 0.000 1.084 22 L CA 2.394 56.902 54.840 -0.554 0.000 0.791 22 L CB -1.351 40.424 42.059 -0.472 0.000 0.898 22 L HN 0.370 nan 8.230 nan 0.000 0.440 23 N N -0.692 117.855 118.700 -0.255 0.000 2.069 23 N HA -0.175 4.563 4.740 -0.002 0.000 0.191 23 N C 1.900 177.307 175.510 -0.171 0.000 1.031 23 N CA 1.408 54.355 53.050 -0.172 0.000 0.852 23 N CB -0.412 38.008 38.487 -0.113 0.000 1.018 23 N HN 0.302 nan 8.380 nan 0.000 0.423 24 L N 0.560 121.674 121.223 -0.181 0.000 2.362 24 L HA -0.041 4.298 4.340 -0.002 0.000 0.219 24 L C 1.869 178.633 176.870 -0.177 0.000 1.134 24 L CA 0.353 55.106 54.840 -0.144 0.000 0.807 24 L CB -0.068 41.932 42.059 -0.098 0.000 0.927 24 L HN 0.128 nan 8.230 nan 0.000 0.447 25 L N -1.186 119.871 121.223 -0.275 0.000 2.121 25 L HA -0.103 4.236 4.340 -0.002 0.000 0.200 25 L C 2.423 179.185 176.870 -0.181 0.000 1.077 25 L CA 0.964 55.649 54.840 -0.259 0.000 0.766 25 L CB -0.610 41.211 42.059 -0.397 0.000 0.931 25 L HN 0.263 nan 8.230 nan 0.000 0.452 26 Q N -0.292 119.395 119.800 -0.188 0.000 2.392 26 Q HA -0.010 4.329 4.340 -0.002 0.000 0.203 26 Q C 1.511 177.450 176.000 -0.100 0.000 0.917 26 Q CA 0.534 56.257 55.803 -0.134 0.000 0.939 26 Q CB 0.471 29.127 28.738 -0.136 0.000 1.063 26 Q HN 0.532 nan 8.270 nan 0.000 0.516 27 E N 1.526 121.665 120.200 -0.102 0.000 2.101 27 E HA -0.066 4.282 4.350 -0.002 0.000 0.194 27 E C 0.398 176.961 176.600 -0.063 0.000 0.950 27 E CA 0.813 57.167 56.400 -0.075 0.000 0.917 27 E CB 0.329 29.984 29.700 -0.074 0.000 0.963 27 E HN 0.513 nan 8.360 nan 0.000 0.476 28 D N 1.075 121.437 120.400 -0.064 0.000 2.434 28 D HA -0.020 4.619 4.640 -0.002 0.000 0.232 28 D C -0.813 175.455 176.300 -0.053 0.000 1.166 28 D CA 0.103 54.073 54.000 -0.051 0.000 0.830 28 D CB -0.415 40.360 40.800 -0.043 0.000 0.960 28 D HN 0.247 nan 8.370 nan 0.000 0.497 29 E N -0.124 120.038 120.200 -0.064 0.000 2.252 29 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 29 E C -0.551 176.017 176.600 -0.054 0.000 1.352 29 E CA 0.169 56.534 56.400 -0.059 0.000 0.682 29 E CB -1.519 28.154 29.700 -0.044 0.000 1.142 29 E HN 0.478 nan 8.360 nan 0.000 0.367 30 L N 0.976 122.158 121.223 -0.068 0.000 2.298 30 L HA 0.413 4.752 4.340 -0.002 0.000 0.268 30 L C 0.593 177.430 176.870 -0.054 0.000 1.010 30 L CA -0.987 53.821 54.840 -0.053 0.000 0.812 30 L CB 0.913 42.944 42.059 -0.048 0.000 1.331 30 L HN 0.187 nan 8.230 nan 0.000 0.450 31 D N -0.470 119.912 120.400 -0.031 0.000 2.210 31 D HA 0.067 4.706 4.640 -0.002 0.000 0.249 31 D C 0.370 176.670 176.300 -0.001 0.000 1.078 31 D CA -0.400 53.589 54.000 -0.018 0.000 0.875 31 D CB 1.689 42.486 40.800 -0.004 0.000 1.175 31 D HN 0.468 nan 8.370 nan 0.000 0.440 32 E N 2.214 122.422 120.200 0.013 0.000 2.208 32 E HA -0.192 4.157 4.350 -0.002 0.000 0.202 32 E C 1.943 178.613 176.600 0.116 0.000 1.014 32 E CA 1.722 58.176 56.400 0.090 0.000 0.819 32 E CB -0.745 29.041 29.700 0.144 0.000 0.735 32 E HN 0.747 nan 8.360 nan 0.000 0.469 33 G N 0.798 109.639 108.800 0.069 0.000 2.739 33 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.216 33 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.216 33 G C 1.632 176.566 174.900 0.056 0.000 1.298 33 G CA 2.116 47.251 45.100 0.058 0.000 0.804 33 G HN 0.376 nan 8.290 nan 0.000 0.623 34 T N 1.552 116.127 114.554 0.035 0.000 2.849 34 T HA 0.030 4.379 4.350 -0.002 0.000 0.270 34 T C 2.579 177.301 174.700 0.036 0.000 1.066 34 T CA 1.650 63.767 62.100 0.028 0.000 1.130 34 T CB -0.329 68.546 68.868 0.012 0.000 0.864 34 T HN 0.465 nan 8.240 nan 0.000 0.481 35 A N 1.498 124.347 122.820 0.047 0.000 1.897 35 A HA 0.158 4.477 4.320 -0.002 0.000 0.215 35 A C 2.291 179.952 177.584 0.130 0.000 1.181 35 A CA 0.799 52.872 52.037 0.061 0.000 0.620 35 A CB -0.812 18.197 19.000 0.016 0.000 0.821 35 A HN 0.471 nan 8.150 nan 0.000 0.443 36 L N 0.052 121.372 121.223 0.162 0.000 2.187 36 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 36 L C 2.492 179.403 176.870 0.067 0.000 1.100 36 L CA 1.433 56.344 54.840 0.119 0.000 0.765 36 L CB -0.245 41.868 42.059 0.090 0.000 0.904 36 L HN 0.366 nan 8.230 nan 0.000 0.437 37 S N -1.066 114.669 115.700 0.058 0.000 2.439 37 S HA -0.072 4.397 4.470 -0.002 0.000 0.224 37 S C 1.923 176.541 174.600 0.029 0.000 1.029 37 S CA 0.317 58.539 58.200 0.038 0.000 0.946 37 S CB 0.009 63.229 63.200 0.033 0.000 0.797 37 S HN 0.327 nan 8.310 nan 0.000 0.504 38 R N 1.145 121.663 120.500 0.031 0.000 2.120 38 R HA 0.055 4.394 4.340 -0.002 0.000 0.234 38 R C 1.474 177.788 176.300 0.022 0.000 1.123 38 R CA 1.002 57.115 56.100 0.022 0.000 0.975 38 R CB -0.349 29.961 30.300 0.016 0.000 0.866 38 R HN 0.263 nan 8.270 nan 0.000 0.446 39 L N -0.522 120.721 121.223 0.033 0.000 2.478 39 L HA 0.200 4.538 4.340 -0.002 0.000 0.223 39 L C 1.348 178.227 176.870 0.015 0.000 1.140 39 L CA 1.158 56.015 54.840 0.029 0.000 0.842 39 L CB 0.223 42.309 42.059 0.045 0.000 0.953 39 L HN 0.537 nan 8.230 nan 0.000 0.452 40 G N -0.433 108.375 108.800 0.013 0.000 2.131 40 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.223 40 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.223 40 G C 0.189 175.088 174.900 -0.001 0.000 0.990 40 G CA -0.375 44.728 45.100 0.005 0.000 0.671 40 G HN 0.177 nan 8.290 nan 0.000 0.521 41 L N 1.145 122.370 121.223 0.003 0.000 2.358 41 L HA 0.305 4.644 4.340 -0.002 0.000 0.274 41 L C 1.815 178.688 176.870 0.005 0.000 1.136 41 L CA -0.048 54.789 54.840 -0.006 0.000 0.970 41 L CB 0.352 42.404 42.059 -0.012 0.000 1.314 41 L HN 0.488 nan 8.230 nan 0.000 0.427 42 K N 2.993 123.391 120.400 -0.003 0.000 2.102 42 K HA 0.070 4.389 4.320 -0.002 0.000 0.206 42 K C 0.489 177.092 176.600 0.005 0.000 1.031 42 K CA -0.290 56.003 56.287 0.010 0.000 0.962 42 K CB -0.072 32.429 32.500 0.003 0.000 0.811 42 K HN 0.369 nan 8.250 nan 0.000 0.453 43 R N 1.586 122.051 120.500 -0.058 0.000 2.522 43 R HA -0.030 4.309 4.340 -0.002 0.000 0.284 43 R C 0.352 176.554 176.300 -0.164 0.000 1.032 43 R CA -0.117 55.877 56.100 -0.176 0.000 1.049 43 R CB -0.321 29.852 30.300 -0.211 0.000 0.956 43 R HN 0.429 nan 8.270 nan 0.000 0.422 44 Y N 0.997 121.295 120.300 -0.003 0.000 2.523 44 Y HA 0.075 4.624 4.550 -0.002 0.000 0.279 44 Y C 1.924 177.822 175.900 -0.004 0.000 1.139 44 Y CA -0.655 57.443 58.100 -0.003 0.000 1.296 44 Y CB -0.936 37.527 38.460 0.005 0.000 1.045 44 Y HN 0.752 nan 8.280 nan 0.000 0.538 45 C N -0.826 118.412 119.300 -0.103 0.000 2.462 45 C HA -0.148 4.310 4.460 -0.002 0.000 0.278 45 C C 2.361 177.335 174.990 -0.026 0.000 1.253 45 C CA 0.841 59.864 59.018 0.009 0.000 1.713 45 C CB -1.444 26.242 27.740 -0.089 0.000 2.049 45 C HN 0.629 nan 8.230 nan 0.000 0.477 46 c N 0.436 118.985 118.600 -0.085 0.000 2.491 46 c HA 0.100 4.669 4.570 -0.002 0.000 0.277 46 c C 3.013 177.072 174.090 -0.050 0.000 1.455 46 c CA 0.651 56.930 56.329 -0.084 0.000 1.758 46 c CB -1.896 40.557 42.510 -0.095 0.000 1.745 46 c HN 0.650 nan 8.230 nan 0.000 0.558 47 R N 1.274 121.775 120.500 0.002 0.000 2.100 47 R HA -0.053 4.286 4.340 -0.002 0.000 0.220 47 R C 2.316 178.629 176.300 0.022 0.000 1.091 47 R CA 0.951 57.068 56.100 0.028 0.000 0.986 47 R CB -0.064 30.294 30.300 0.097 0.000 0.888 47 R HN 0.536 nan 8.270 nan 0.000 0.444 48 R N -0.454 120.079 120.500 0.055 0.000 2.275 48 R HA 0.044 4.383 4.340 -0.002 0.000 0.199 48 R C 1.589 177.897 176.300 0.013 0.000 0.989 48 R CA 0.894 57.025 56.100 0.052 0.000 1.016 48 R CB -0.368 29.989 30.300 0.094 0.000 0.918 48 R HN 0.031 nan 8.270 nan 0.000 0.473 49 M N 0.066 119.641 119.600 -0.042 0.000 2.296 49 M HA 0.117 4.595 4.480 -0.002 0.000 0.265 49 M C 1.017 177.271 176.300 -0.077 0.000 1.064 49 M CA 1.180 56.416 55.300 -0.107 0.000 1.109 49 M CB 0.122 32.598 32.600 -0.205 0.000 1.396 49 M HN 0.233 nan 8.290 nan 0.000 0.430 50 I N -1.417 119.106 120.570 -0.078 0.000 2.947 50 I HA 0.005 4.173 4.170 -0.002 0.000 0.263 50 I C 1.924 178.009 176.117 -0.052 0.000 1.130 50 I CA 0.530 61.772 61.300 -0.096 0.000 1.448 50 I CB -1.358 36.480 38.000 -0.268 0.000 1.222 50 I HN 0.247 nan 8.210 nan 0.000 0.453 51 L N 0.572 121.746 121.223 -0.081 0.000 2.265 51 L HA -0.107 4.232 4.340 -0.002 0.000 0.215 51 L C 1.863 178.799 176.870 0.110 0.000 1.117 51 L CA 1.968 56.818 54.840 0.017 0.000 0.782 51 L CB -0.805 41.278 42.059 0.040 0.000 0.914 51 L HN 0.149 nan 8.230 nan 0.000 0.441 52 T N -2.064 112.551 114.554 0.101 0.000 3.038 52 T HA 0.044 4.392 4.350 -0.002 0.000 0.244 52 T C 0.598 175.363 174.700 0.108 0.000 1.016 52 T CA 0.194 62.354 62.100 0.101 0.000 1.098 52 T CB -0.431 68.486 68.868 0.082 0.000 0.954 52 T HN 0.489 nan 8.240 nan 0.000 0.469 53 H N 2.328 121.408 119.070 0.017 0.000 3.115 53 H HA 0.118 4.673 4.556 -0.002 0.000 0.324 53 H C -1.179 174.121 175.328 -0.047 0.000 1.007 53 H CA 0.622 56.637 56.048 -0.054 0.000 1.385 53 H CB 0.124 29.776 29.762 -0.184 0.000 1.351 53 H HN -0.001 nan 8.280 nan 0.000 0.592 54 V N 5.812 125.207 119.914 -0.865 0.000 2.409 54 V HA -0.019 4.100 4.120 -0.002 0.000 0.291 54 V C 0.073 175.646 176.094 -0.868 0.000 1.020 54 V CA -0.699 61.230 62.300 -0.618 0.000 0.848 54 V CB 1.430 33.111 31.823 -0.237 0.000 0.990 54 V HN 0.801 nan 8.190 nan 0.000 0.430 55 D N 4.000 124.071 120.400 -0.550 0.000 2.600 55 D HA 0.218 4.856 4.640 -0.002 0.000 0.226 55 D C 1.202 177.396 176.300 -0.177 0.000 1.119 55 D CA 0.179 54.026 54.000 -0.256 0.000 1.051 55 D CB 0.239 41.082 40.800 0.071 0.000 1.106 55 D HN 0.493 nan 8.370 nan 0.000 0.491 56 L N 1.583 122.657 121.223 -0.247 0.000 2.141 56 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 56 L C 2.226 178.736 176.870 -0.599 0.000 1.094 56 L CA 0.290 54.898 54.840 -0.387 0.000 0.763 56 L CB -0.398 41.448 42.059 -0.355 0.000 0.908 56 L HN 0.386 nan 8.230 nan 0.000 0.437 57 I N 0.426 120.824 120.570 -0.286 0.000 2.147 57 I HA -0.376 3.793 4.170 -0.002 0.000 0.245 57 I C 2.519 178.537 176.117 -0.164 0.000 1.059 57 I CA 1.703 62.937 61.300 -0.110 0.000 1.320 57 I CB -0.212 37.836 38.000 0.081 0.000 1.021 57 I HN 0.277 nan 8.210 nan 0.000 0.415 58 E N 0.388 120.511 120.200 -0.128 0.000 2.208 58 E HA -0.307 4.042 4.350 -0.002 0.000 0.202 58 E C 2.172 178.685 176.600 -0.144 0.000 1.014 58 E CA 1.574 57.926 56.400 -0.080 0.000 0.819 58 E CB -0.238 29.442 29.700 -0.032 0.000 0.735 58 E HN 0.613 nan 8.360 nan 0.000 0.469 59 K N -0.860 119.365 120.400 -0.293 0.000 2.202 59 K HA 0.031 4.350 4.320 -0.002 0.000 0.201 59 K C 1.939 178.398 176.600 -0.236 0.000 1.051 59 K CA 0.307 56.408 56.287 -0.309 0.000 0.977 59 K CB 0.005 32.305 32.500 -0.333 0.000 0.792 59 K HN 0.013 nan 8.250 nan 0.000 0.469 60 F N 1.364 121.364 119.950 0.084 0.000 2.269 60 F HA -0.106 4.420 4.527 -0.001 0.000 0.301 60 F C 1.777 177.658 175.800 0.136 0.000 1.082 60 F CA 0.664 58.793 58.000 0.214 0.000 1.360 60 F CB -0.907 38.202 39.000 0.181 0.000 1.041 60 F HN -0.096 nan 8.300 nan 0.000 0.512 61 L N -0.237 121.088 121.223 0.170 0.000 2.013 61 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 61 L C 2.693 179.589 176.870 0.043 0.000 1.073 61 L CA 1.290 56.192 54.840 0.105 0.000 0.753 61 L CB -0.664 41.427 42.059 0.053 0.000 0.890 61 L HN -0.023 nan 8.230 nan 0.000 0.432 62 R N -0.320 120.137 120.500 -0.072 0.000 2.134 62 R HA -0.188 4.151 4.340 -0.002 0.000 0.248 62 R C 0.181 176.392 176.300 -0.149 0.000 1.143 62 R CA 1.229 57.225 56.100 -0.174 0.000 0.957 62 R CB -0.809 29.289 30.300 -0.337 0.000 0.867 62 R HN 0.219 nan 8.270 nan 0.000 0.441 63 Y N 0.691 121.032 120.300 0.068 0.000 2.632 63 Y HA -0.135 4.414 4.550 -0.002 0.000 0.329 63 Y C 1.559 177.489 175.900 0.050 0.000 1.174 63 Y CA 0.152 58.289 58.100 0.063 0.000 1.469 63 Y CB 0.198 38.706 38.460 0.081 0.000 1.242 63 Y HN 0.198 nan 8.280 nan 0.000 0.540 64 N N 3.035 121.851 118.700 0.192 0.000 2.006 64 N HA -0.094 4.645 4.740 -0.002 0.000 0.196 64 N C -1.323 174.242 175.510 0.091 0.000 1.057 64 N CA 0.902 54.016 53.050 0.107 0.000 0.853 64 N CB -0.726 37.809 38.487 0.081 0.000 1.051 64 N HN 0.546 nan 8.380 nan 0.000 0.423 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.134 63.100 0.057 0.000 0.000 65 P CB 0.000 31.725 31.700 0.042 0.000 0.000