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 2e2h_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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 0.346 120.968 120.570 0.087 0.000 8.043 2 I HA -0.180 3.989 4.170 -0.002 0.000 0.126 2 I C 0.007 175.944 176.117 -0.299 0.000 1.850 2 I CA 0.044 61.313 61.300 -0.052 0.000 2.037 2 I CB -0.282 37.678 38.000 -0.067 0.000 3.759 2 I HN 0.070 nan 8.210 nan 0.000 0.169 3 V N 7.404 126.915 119.914 -0.671 0.000 2.780 3 V HA -0.086 4.032 4.120 -0.002 0.000 0.301 3 V C -1.660 174.160 176.094 -0.457 0.000 1.168 3 V CA -0.272 61.485 62.300 -0.905 0.000 1.305 3 V CB -0.418 31.013 31.823 -0.653 0.000 0.858 3 V HN 0.476 nan 8.190 nan 0.000 0.502 4 P HA 0.219 nan 4.420 nan 0.000 0.276 4 P C -0.338 176.824 177.300 -0.230 0.000 1.235 4 P CA -0.306 62.640 63.100 -0.257 0.000 0.772 4 P CB 0.519 32.057 31.700 -0.269 0.000 0.871 5 V N 4.679 124.504 119.914 -0.149 0.000 2.678 5 V HA -0.122 3.996 4.120 -0.002 0.000 0.304 5 V C 0.942 176.943 176.094 -0.154 0.000 1.086 5 V CA 0.115 62.344 62.300 -0.119 0.000 1.246 5 V CB -1.475 30.305 31.823 -0.073 0.000 0.861 5 V HN 0.689 nan 8.190 nan 0.000 0.491 6 R N 0.910 121.318 120.500 -0.154 0.000 3.472 6 R HA -0.185 4.153 4.340 -0.002 0.000 0.618 6 R C -0.111 176.008 176.300 -0.302 0.000 0.316 6 R CA 0.737 56.734 56.100 -0.171 0.000 1.901 6 R CB -0.799 29.435 30.300 -0.110 0.000 0.965 6 R HN 1.052 nan 8.270 nan 0.000 0.608 7 C N 1.527 120.652 119.300 -0.292 0.000 2.366 7 C HA 0.583 5.042 4.460 -0.002 0.000 0.345 7 C C 1.790 176.589 174.990 -0.319 0.000 1.209 7 C CA -0.708 58.043 59.018 -0.445 0.000 2.050 7 C CB 0.094 27.660 27.740 -0.290 0.000 2.359 7 C HN 0.625 nan 8.230 nan 0.000 0.527 8 F N 2.734 122.648 119.950 -0.060 0.000 2.171 8 F HA -0.088 4.437 4.527 -0.002 0.000 0.300 8 F C 2.503 178.272 175.800 -0.053 0.000 1.090 8 F CA 1.505 59.474 58.000 -0.052 0.000 1.293 8 F CB -0.432 38.540 39.000 -0.047 0.000 1.013 8 F HN 0.717 nan 8.300 nan 0.000 0.486 9 S N 0.365 116.118 115.700 0.088 0.000 2.315 9 S HA -0.153 4.315 4.470 -0.002 0.000 0.211 9 S C 2.152 176.735 174.600 -0.029 0.000 1.029 9 S CA 0.627 58.838 58.200 0.018 0.000 0.956 9 S CB -1.161 62.024 63.200 -0.025 0.000 0.918 9 S HN 0.573 nan 8.310 nan 0.000 0.470 10 C N 1.469 120.729 119.300 -0.067 0.000 4.308 10 C HA 0.604 5.062 4.460 -0.002 0.000 0.296 10 C C 2.375 177.336 174.990 -0.048 0.000 1.254 10 C CA 0.784 59.763 59.018 -0.065 0.000 1.824 10 C CB -1.523 26.168 27.740 -0.081 0.000 2.103 10 C HN 0.854 nan 8.230 nan 0.000 0.443 11 G N -0.181 108.581 108.800 -0.064 0.000 3.272 11 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.219 11 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.219 11 G C 0.044 174.905 174.900 -0.064 0.000 0.952 11 G CA 0.136 45.203 45.100 -0.055 0.000 0.833 11 G HN 0.791 nan 8.290 nan 0.000 0.608 12 K N 1.901 122.260 120.400 -0.068 0.000 2.527 12 K HA 0.347 4.665 4.320 -0.002 0.000 0.278 12 K C 1.290 177.845 176.600 -0.075 0.000 0.981 12 K CA 0.239 56.490 56.287 -0.061 0.000 1.009 12 K CB 0.669 33.134 32.500 -0.058 0.000 0.895 12 K HN 0.513 nan 8.250 nan 0.000 0.493 13 V N 3.123 123.002 119.914 -0.058 0.000 2.557 13 V HA -0.004 4.115 4.120 -0.002 0.000 0.301 13 V C 0.850 176.903 176.094 -0.068 0.000 1.026 13 V CA 0.170 62.434 62.300 -0.060 0.000 1.137 13 V CB 0.587 32.388 31.823 -0.037 0.000 0.917 13 V HN 0.699 nan 8.190 nan 0.000 0.484 14 V N 0.999 120.857 119.914 -0.094 0.000 3.562 14 V HA 0.428 4.547 4.120 -0.002 0.000 0.270 14 V C 1.934 177.985 176.094 -0.072 0.000 1.418 14 V CA 0.960 63.203 62.300 -0.095 0.000 1.033 14 V CB -0.240 31.488 31.823 -0.157 0.000 0.820 14 V HN 0.927 nan 8.190 nan 0.000 0.441 15 G N 2.592 111.347 108.800 -0.076 0.000 2.459 15 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 15 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 15 G C 1.065 175.981 174.900 0.027 0.000 1.183 15 G CA 1.550 46.621 45.100 -0.048 0.000 0.776 15 G HN 0.749 nan 8.290 nan 0.000 0.552 16 D N 0.505 120.919 120.400 0.023 0.000 2.315 16 D HA -0.097 4.542 4.640 -0.002 0.000 0.211 16 D C 1.909 178.256 176.300 0.078 0.000 0.977 16 D CA 1.075 55.102 54.000 0.045 0.000 0.894 16 D CB -0.223 40.592 40.800 0.024 0.000 0.910 16 D HN 0.414 nan 8.370 nan 0.000 0.490 17 K N -1.159 119.301 120.400 0.100 0.000 2.354 17 K HA 0.093 4.412 4.320 -0.002 0.000 0.194 17 K C 1.534 178.269 176.600 0.225 0.000 1.038 17 K CA -0.270 56.094 56.287 0.128 0.000 1.052 17 K CB -0.063 32.494 32.500 0.096 0.000 0.861 17 K HN 0.221 nan 8.250 nan 0.000 0.535 18 W N 2.664 123.984 121.300 0.034 0.000 2.338 18 W HA -0.227 4.432 4.660 -0.002 0.000 0.304 18 W C 1.171 177.766 176.519 0.128 0.000 1.212 18 W CA 1.362 58.758 57.345 0.085 0.000 1.264 18 W CB 0.286 29.777 29.460 0.051 0.000 1.142 18 W HN 0.077 nan 8.180 nan 0.000 0.512 19 E N 0.217 120.479 120.200 0.103 0.000 2.070 19 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 19 E C 2.131 178.694 176.600 -0.061 0.000 1.004 19 E CA 1.983 58.371 56.400 -0.020 0.000 0.805 19 E CB -0.779 28.946 29.700 0.042 0.000 0.744 19 E HN 0.213 nan 8.360 nan 0.000 0.451 20 S N 0.275 115.979 115.700 0.007 0.000 2.406 20 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 20 S C 1.756 176.352 174.600 -0.008 0.000 1.020 20 S CA 0.634 58.835 58.200 0.002 0.000 0.965 20 S CB -0.360 62.861 63.200 0.035 0.000 0.798 20 S HN 0.317 nan 8.310 nan 0.000 0.488 21 Y N 2.292 122.523 120.300 -0.116 0.000 2.097 21 Y HA -0.157 4.391 4.550 -0.002 0.000 0.282 21 Y C 1.895 177.654 175.900 -0.236 0.000 1.152 21 Y CA 1.255 59.272 58.100 -0.137 0.000 1.136 21 Y CB -0.563 37.852 38.460 -0.076 0.000 0.975 21 Y HN 0.092 nan 8.280 nan 0.000 0.498 22 L N 0.625 121.616 121.223 -0.387 0.000 2.042 22 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 22 L C 2.119 178.813 176.870 -0.294 0.000 1.076 22 L CA 1.916 56.501 54.840 -0.425 0.000 0.749 22 L CB -0.880 40.923 42.059 -0.427 0.000 0.893 22 L HN 0.236 nan 8.230 nan 0.000 0.432 23 N N -0.809 117.764 118.700 -0.212 0.000 2.244 23 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 23 N C 1.709 177.132 175.510 -0.145 0.000 1.016 23 N CA 1.065 54.028 53.050 -0.145 0.000 0.866 23 N CB -0.171 38.259 38.487 -0.096 0.000 0.980 23 N HN 0.282 nan 8.380 nan 0.000 0.430 24 L N -0.393 120.725 121.223 -0.175 0.000 2.418 24 L HA 0.110 4.449 4.340 -0.002 0.000 0.218 24 L C 1.771 178.518 176.870 -0.205 0.000 1.125 24 L CA 0.292 55.038 54.840 -0.155 0.000 0.835 24 L CB 0.032 42.022 42.059 -0.116 0.000 0.953 24 L HN 0.135 nan 8.230 nan 0.000 0.454 25 L N -1.040 120.001 121.223 -0.303 0.000 2.354 25 L HA -0.001 4.337 4.340 -0.002 0.000 0.212 25 L C 2.172 178.931 176.870 -0.186 0.000 1.091 25 L CA 0.862 55.524 54.840 -0.296 0.000 0.828 25 L CB 0.251 42.036 42.059 -0.457 0.000 0.973 25 L HN 0.361 nan 8.230 nan 0.000 0.461 26 Q N -1.453 118.248 119.800 -0.165 0.000 2.279 26 Q HA -0.045 4.294 4.340 -0.002 0.000 0.261 26 Q C 1.737 177.684 176.000 -0.089 0.000 0.796 26 Q CA -0.085 55.647 55.803 -0.118 0.000 0.971 26 Q CB 0.910 29.573 28.738 -0.125 0.000 1.179 26 Q HN 0.220 nan 8.270 nan 0.000 0.505 27 E N 1.216 121.361 120.200 -0.092 0.000 2.030 27 E HA -0.134 4.215 4.350 -0.002 0.000 0.189 27 E C 0.406 176.972 176.600 -0.057 0.000 0.974 27 E CA 1.732 58.091 56.400 -0.068 0.000 0.807 27 E CB 0.308 29.967 29.700 -0.067 0.000 0.771 27 E HN 0.440 nan 8.360 nan 0.000 0.451 28 D N -0.111 120.253 120.400 -0.060 0.000 2.369 28 D HA 0.053 4.692 4.640 -0.002 0.000 0.211 28 D C -0.704 175.566 176.300 -0.050 0.000 1.077 28 D CA -0.114 53.857 54.000 -0.048 0.000 0.842 28 D CB -0.166 40.609 40.800 -0.042 0.000 0.947 28 D HN 0.120 nan 8.370 nan 0.000 0.509 29 E N -0.293 119.869 120.200 -0.063 0.000 4.675 29 E HA -0.141 4.208 4.350 -0.002 0.000 0.163 29 E C -0.940 175.627 176.600 -0.055 0.000 1.720 29 E CA 0.254 56.618 56.400 -0.060 0.000 1.052 29 E CB -1.084 28.589 29.700 -0.045 0.000 1.047 29 E HN 0.395 nan 8.360 nan 0.000 0.344 30 L N 1.727 122.909 121.223 -0.069 0.000 2.303 30 L HA 0.485 4.824 4.340 -0.002 0.000 0.256 30 L C 0.171 177.008 176.870 -0.055 0.000 1.034 30 L CA -1.273 53.534 54.840 -0.055 0.000 0.832 30 L CB 1.358 43.385 42.059 -0.053 0.000 1.403 30 L HN 0.406 nan 8.230 nan 0.000 0.419 31 D N -0.393 119.989 120.400 -0.029 0.000 2.354 31 D HA 0.082 4.720 4.640 -0.002 0.000 0.247 31 D C 0.306 176.606 176.300 -0.001 0.000 1.138 31 D CA -0.366 53.626 54.000 -0.013 0.000 0.958 31 D CB 1.304 42.105 40.800 0.003 0.000 1.144 31 D HN 0.414 nan 8.370 nan 0.000 0.458 32 E N 0.830 121.049 120.200 0.033 0.000 2.072 32 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 32 E C 2.144 178.807 176.600 0.104 0.000 0.985 32 E CA 1.511 57.970 56.400 0.098 0.000 0.801 32 E CB -0.694 29.102 29.700 0.161 0.000 0.750 32 E HN 0.740 nan 8.360 nan 0.000 0.452 33 G N 0.062 108.906 108.800 0.072 0.000 2.485 33 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.221 33 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.221 33 G C 1.502 176.434 174.900 0.053 0.000 1.115 33 G CA 1.617 46.753 45.100 0.061 0.000 0.751 33 G HN 0.312 nan 8.290 nan 0.000 0.567 34 T N 1.068 115.647 114.554 0.042 0.000 2.939 34 T HA 0.274 4.623 4.350 -0.002 0.000 0.254 34 T C 2.819 177.545 174.700 0.044 0.000 1.041 34 T CA 0.981 63.100 62.100 0.033 0.000 1.142 34 T CB -0.256 68.620 68.868 0.014 0.000 0.874 34 T HN 0.324 nan 8.240 nan 0.000 0.452 35 A N 2.127 124.978 122.820 0.051 0.000 1.908 35 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 35 A C 2.204 179.875 177.584 0.146 0.000 1.181 35 A CA 1.113 53.188 52.037 0.064 0.000 0.627 35 A CB -0.814 18.190 19.000 0.005 0.000 0.818 35 A HN 0.330 nan 8.150 nan 0.000 0.445 36 L N -0.075 121.257 121.223 0.181 0.000 2.141 36 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 36 L C 2.646 179.574 176.870 0.097 0.000 1.094 36 L CA 1.870 56.805 54.840 0.159 0.000 0.763 36 L CB -1.626 40.514 42.059 0.136 0.000 0.908 36 L HN 0.349 nan 8.230 nan 0.000 0.437 37 S N -0.558 115.188 115.700 0.078 0.000 2.345 37 S HA -0.150 4.318 4.470 -0.002 0.000 0.219 37 S C 2.075 176.702 174.600 0.046 0.000 1.031 37 S CA 0.917 59.149 58.200 0.055 0.000 0.984 37 S CB -0.087 63.139 63.200 0.045 0.000 0.874 37 S HN 0.324 nan 8.310 nan 0.000 0.451 38 R N 0.824 121.351 120.500 0.044 0.000 2.159 38 R HA 0.037 4.375 4.340 -0.002 0.000 0.237 38 R C 1.644 177.968 176.300 0.040 0.000 1.131 38 R CA 0.898 57.018 56.100 0.034 0.000 0.982 38 R CB -0.298 30.018 30.300 0.026 0.000 0.868 38 R HN 0.349 nan 8.270 nan 0.000 0.453 39 L N -0.229 121.029 121.223 0.059 0.000 2.622 39 L HA 0.078 4.416 4.340 -0.002 0.000 0.233 39 L C 1.106 178.002 176.870 0.043 0.000 1.156 39 L CA 0.670 55.547 54.840 0.062 0.000 0.866 39 L CB 0.025 42.143 42.059 0.099 0.000 0.980 39 L HN 0.605 nan 8.230 nan 0.000 0.448 40 G N 0.413 109.235 108.800 0.036 0.000 2.143 40 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.248 40 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.248 40 G C 0.170 175.084 174.900 0.023 0.000 0.991 40 G CA -0.213 44.902 45.100 0.025 0.000 0.689 40 G HN 0.269 nan 8.290 nan 0.000 0.522 41 L N 0.728 121.970 121.223 0.031 0.000 2.288 41 L HA 0.362 4.701 4.340 -0.002 0.000 0.283 41 L C 1.689 178.583 176.870 0.040 0.000 1.072 41 L CA -0.225 54.631 54.840 0.026 0.000 0.862 41 L CB 0.689 42.763 42.059 0.025 0.000 1.245 41 L HN 0.416 nan 8.230 nan 0.000 0.432 42 K N 3.186 123.608 120.400 0.036 0.000 2.190 42 K HA 0.096 4.414 4.320 -0.002 0.000 0.202 42 K C 0.504 177.154 176.600 0.083 0.000 1.045 42 K CA -0.296 56.024 56.287 0.054 0.000 0.976 42 K CB 0.059 32.586 32.500 0.043 0.000 0.849 42 K HN 0.423 nan 8.250 nan 0.000 0.468 43 R N 1.772 122.304 120.500 0.053 0.000 2.449 43 R HA 0.025 4.364 4.340 -0.002 0.000 0.296 43 R C 0.616 176.931 176.300 0.025 0.000 1.047 43 R CA -0.299 55.824 56.100 0.038 0.000 1.018 43 R CB -0.295 29.970 30.300 -0.060 0.000 0.962 43 R HN 0.354 nan 8.270 nan 0.000 0.428 44 Y N 1.265 121.569 120.300 0.007 0.000 2.352 44 Y HA -0.153 4.396 4.550 -0.002 0.000 0.292 44 Y C 2.230 178.134 175.900 0.006 0.000 1.136 44 Y CA 0.432 58.537 58.100 0.009 0.000 1.227 44 Y CB -0.789 37.680 38.460 0.014 0.000 0.991 44 Y HN 0.752 nan 8.280 nan 0.000 0.545 45 C N 0.596 119.660 119.300 -0.393 0.000 2.413 45 C HA -0.198 4.261 4.460 -0.002 0.000 0.276 45 C C 2.415 177.332 174.990 -0.121 0.000 1.248 45 C CA 0.384 59.262 59.018 -0.234 0.000 1.742 45 C CB -1.687 25.877 27.740 -0.293 0.000 2.017 45 C HN 0.744 nan 8.230 nan 0.000 0.481 46 C N -0.019 119.208 119.300 -0.122 0.000 2.539 46 C HA 0.203 4.662 4.460 -0.002 0.000 0.268 46 C C 2.807 177.759 174.990 -0.064 0.000 1.395 46 C CA 0.066 59.023 59.018 -0.102 0.000 1.757 46 C CB -1.680 26.006 27.740 -0.091 0.000 1.851 46 C HN 0.625 nan 8.230 nan 0.000 0.545 47 R N 1.767 122.257 120.500 -0.016 0.000 2.090 47 R HA -0.083 4.256 4.340 -0.002 0.000 0.228 47 R C 2.464 178.770 176.300 0.010 0.000 1.110 47 R CA 1.510 57.623 56.100 0.021 0.000 0.973 47 R CB -0.123 30.228 30.300 0.085 0.000 0.869 47 R HN 0.645 nan 8.270 nan 0.000 0.440 48 R N -0.406 120.105 120.500 0.019 0.000 2.193 48 R HA 0.003 4.342 4.340 -0.002 0.000 0.213 48 R C 1.748 178.038 176.300 -0.017 0.000 1.055 48 R CA 0.969 57.085 56.100 0.026 0.000 0.995 48 R CB -0.493 29.845 30.300 0.063 0.000 0.893 48 R HN -0.000 nan 8.270 nan 0.000 0.459 49 M N 0.521 120.074 119.600 -0.077 0.000 2.267 49 M HA -0.000 4.478 4.480 -0.002 0.000 0.263 49 M C 1.116 177.327 176.300 -0.149 0.000 1.063 49 M CA 1.362 56.568 55.300 -0.156 0.000 1.090 49 M CB 0.053 32.498 32.600 -0.258 0.000 1.392 49 M HN 0.277 nan 8.290 nan 0.000 0.422 50 I N -2.324 118.169 120.570 -0.129 0.000 3.300 50 I HA 0.015 4.184 4.170 -0.002 0.000 0.279 50 I C 2.050 178.080 176.117 -0.145 0.000 1.172 50 I CA 0.471 61.671 61.300 -0.167 0.000 1.431 50 I CB -1.452 36.394 38.000 -0.257 0.000 1.240 50 I HN 0.211 nan 8.210 nan 0.000 0.453 51 L N 1.205 122.371 121.223 -0.094 0.000 2.083 51 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 51 L C 2.087 179.003 176.870 0.077 0.000 1.083 51 L CA 1.867 56.719 54.840 0.020 0.000 0.752 51 L CB -0.452 41.645 42.059 0.063 0.000 0.899 51 L HN 0.176 nan 8.230 nan 0.000 0.433 52 T N -2.128 112.459 114.554 0.055 0.000 3.081 52 T HA -0.014 4.335 4.350 -0.002 0.000 0.250 52 T C 0.685 175.422 174.700 0.062 0.000 1.100 52 T CA -0.107 62.031 62.100 0.064 0.000 1.038 52 T CB -0.557 68.349 68.868 0.063 0.000 0.962 52 T HN 0.376 nan 8.240 nan 0.000 0.516 53 H N 1.432 120.460 119.070 -0.070 0.000 2.722 53 H HA 0.392 4.947 4.556 -0.002 0.000 0.328 53 H C -1.183 174.071 175.328 -0.123 0.000 1.067 53 H CA -0.062 55.890 56.048 -0.160 0.000 1.447 53 H CB 0.639 30.181 29.762 -0.367 0.000 1.469 53 H HN -0.046 nan 8.280 nan 0.000 0.544 54 V N 5.496 124.961 119.914 -0.747 0.000 2.448 54 V HA -0.003 4.116 4.120 -0.002 0.000 0.295 54 V C -0.050 175.541 176.094 -0.837 0.000 1.025 54 V CA -0.757 61.209 62.300 -0.557 0.000 0.859 54 V CB 1.518 33.227 31.823 -0.190 0.000 0.988 54 V HN 0.768 nan 8.190 nan 0.000 0.431 55 D N 4.069 124.157 120.400 -0.519 0.000 2.522 55 D HA 0.315 4.954 4.640 -0.002 0.000 0.218 55 D C 0.912 177.235 176.300 0.039 0.000 1.149 55 D CA 0.016 53.886 54.000 -0.218 0.000 0.981 55 D CB 0.675 41.534 40.800 0.097 0.000 1.041 55 D HN 0.461 nan 8.370 nan 0.000 0.518 56 L N 2.734 124.010 121.223 0.089 0.000 2.240 56 L HA -0.013 4.326 4.340 -0.002 0.000 0.211 56 L C 2.155 179.289 176.870 0.441 0.000 1.106 56 L CA 0.040 55.022 54.840 0.235 0.000 0.793 56 L CB -0.253 41.999 42.059 0.321 0.000 0.927 56 L HN 0.382 nan 8.230 nan 0.000 0.446 57 I N 0.567 121.347 120.570 0.350 0.000 2.236 57 I HA -0.325 3.844 4.170 -0.002 0.000 0.249 57 I C 2.476 178.792 176.117 0.333 0.000 1.102 57 I CA 1.583 63.082 61.300 0.330 0.000 1.365 57 I CB -0.257 37.815 38.000 0.119 0.000 1.051 57 I HN 0.252 nan 8.210 nan 0.000 0.420 58 E N 0.930 121.276 120.200 0.244 0.000 2.065 58 E HA -0.281 4.068 4.350 -0.002 0.000 0.201 58 E C 2.109 178.810 176.600 0.169 0.000 1.016 58 E CA 1.870 58.381 56.400 0.185 0.000 0.818 58 E CB -0.459 29.334 29.700 0.155 0.000 0.749 58 E HN 0.624 nan 8.360 nan 0.000 0.453 59 K N -0.490 120.001 120.400 0.152 0.000 2.432 59 K HA 0.022 4.341 4.320 -0.002 0.000 0.196 59 K C 2.008 178.688 176.600 0.133 0.000 1.038 59 K CA 0.261 56.589 56.287 0.068 0.000 0.986 59 K CB -0.069 32.423 32.500 -0.012 0.000 0.782 59 K HN 0.049 nan 8.250 nan 0.000 0.485 60 F N 1.117 121.186 119.950 0.198 0.000 2.293 60 F HA -0.020 4.506 4.527 -0.002 0.000 0.297 60 F C 1.930 177.890 175.800 0.266 0.000 1.089 60 F CA 0.842 58.985 58.000 0.238 0.000 1.377 60 F CB -0.119 38.942 39.000 0.103 0.000 1.051 60 F HN -0.110 nan 8.300 nan 0.000 0.511 61 L N -0.824 120.607 121.223 0.347 0.000 2.179 61 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 61 L C 2.349 179.315 176.870 0.160 0.000 1.096 61 L CA 0.653 55.627 54.840 0.224 0.000 0.779 61 L CB -0.352 41.805 42.059 0.162 0.000 0.922 61 L HN -0.072 nan 8.230 nan 0.000 0.443 62 R N -0.746 119.814 120.500 0.100 0.000 2.249 62 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 62 R C -0.027 176.209 176.300 -0.106 0.000 1.121 62 R CA 0.713 56.789 56.100 -0.040 0.000 0.997 62 R CB -0.299 29.918 30.300 -0.138 0.000 0.867 62 R HN 0.154 nan 8.270 nan 0.000 0.465 63 Y N -0.645 119.678 120.300 0.038 0.000 2.326 63 Y HA -0.007 4.542 4.550 -0.001 0.000 0.333 63 Y C 1.502 177.424 175.900 0.037 0.000 1.240 63 Y CA 0.123 58.242 58.100 0.033 0.000 1.365 63 Y CB 0.643 39.129 38.460 0.044 0.000 1.289 63 Y HN -0.001 nan 8.280 nan 0.000 0.548 64 N N 1.175 119.990 118.700 0.192 0.000 2.132 64 N HA 0.007 4.746 4.740 -0.002 0.000 0.187 64 N C -1.460 174.109 175.510 0.099 0.000 1.038 64 N CA 0.341 53.456 53.050 0.109 0.000 0.846 64 N CB -0.803 37.730 38.487 0.077 0.000 1.012 64 N HN 0.609 nan 8.380 nan 0.000 0.429 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.142 63.100 0.069 0.000 0.000 65 P CB 0.000 31.734 31.700 0.056 0.000 0.000