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 1twh_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYN 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.670 32.600 0.118 0.000 1.302 2 I N 0.072 120.701 120.570 0.097 0.000 2.841 2 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 2 I C -0.498 175.653 176.117 0.056 0.000 1.304 2 I CA -0.933 60.401 61.300 0.057 0.000 1.019 2 I CB 2.310 40.306 38.000 -0.006 0.000 1.282 2 I HN -0.061 nan 8.210 nan 0.000 0.432 3 V N 3.633 123.273 119.914 -0.457 0.000 2.790 3 V HA 0.066 4.186 4.120 -0.000 0.000 0.304 3 V C -2.249 173.769 176.094 -0.126 0.000 1.142 3 V CA -0.860 61.198 62.300 -0.404 0.000 1.282 3 V CB -0.880 30.702 31.823 -0.401 0.000 0.877 3 V HN 0.570 nan 8.190 nan 0.000 0.504 4 P HA 0.248 nan 4.420 nan 0.000 0.275 4 P C 0.999 178.230 177.300 -0.115 0.000 1.228 4 P CA -0.381 62.664 63.100 -0.091 0.000 0.786 4 P CB 0.944 32.529 31.700 -0.193 0.000 0.927 5 V N 1.534 121.402 119.914 -0.076 0.000 2.255 5 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 5 V C 1.182 177.223 176.094 -0.088 0.000 1.051 5 V CA 1.787 64.049 62.300 -0.063 0.000 1.018 5 V CB -0.657 31.150 31.823 -0.025 0.000 0.641 5 V HN 0.568 nan 8.190 nan 0.000 0.445 6 R N -1.742 118.686 120.500 -0.121 0.000 2.854 6 R HA 0.400 4.740 4.340 -0.000 0.000 0.271 6 R C -0.787 175.348 176.300 -0.275 0.000 0.996 6 R CA -0.756 55.260 56.100 -0.140 0.000 0.961 6 R CB 0.861 31.116 30.300 -0.076 0.000 1.182 6 R HN 0.255 nan 8.270 nan 0.000 0.479 7 C N 2.276 121.445 119.300 -0.219 0.000 2.523 7 C HA 0.008 4.468 4.460 -0.000 0.000 0.406 7 C C 2.000 176.859 174.990 -0.217 0.000 1.449 7 C CA -0.014 58.859 59.018 -0.241 0.000 1.588 7 C CB -1.448 26.237 27.740 -0.091 0.000 2.514 7 C HN 0.744 nan 8.230 nan 0.000 0.606 8 F N 2.433 122.381 119.950 -0.002 0.000 2.192 8 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 8 F C 2.376 178.174 175.800 -0.003 0.000 1.079 8 F CA 1.721 59.720 58.000 -0.003 0.000 1.303 8 F CB -0.282 38.717 39.000 -0.001 0.000 1.024 8 F HN 0.636 nan 8.300 nan 0.000 0.494 9 S N -1.327 114.450 115.700 0.128 0.000 2.483 9 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 9 S C 1.641 176.263 174.600 0.036 0.000 1.030 9 S CA 0.609 58.862 58.200 0.088 0.000 0.925 9 S CB -0.221 63.022 63.200 0.071 0.000 0.795 9 S HN 0.628 nan 8.310 nan 0.000 0.511 10 C N -0.198 119.107 119.300 0.007 0.000 3.403 10 C HA 0.735 5.195 4.460 -0.000 0.000 0.317 10 C C 1.972 176.955 174.990 -0.012 0.000 1.346 10 C CA -0.029 58.982 59.018 -0.012 0.000 1.743 10 C CB -0.270 27.450 27.740 -0.034 0.000 2.308 10 C HN 0.574 nan 8.230 nan 0.000 0.675 11 G N 1.400 110.193 108.800 -0.011 0.000 2.234 11 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 11 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 11 G C 0.215 175.098 174.900 -0.029 0.000 0.987 11 G CA 0.562 45.653 45.100 -0.017 0.000 0.625 11 G HN 0.858 nan 8.290 nan 0.000 0.532 12 K N 0.973 121.351 120.400 -0.036 0.000 2.543 12 K HA 0.250 4.570 4.320 -0.000 0.000 0.279 12 K C 0.950 177.523 176.600 -0.046 0.000 1.001 12 K CA 0.064 56.329 56.287 -0.038 0.000 1.088 12 K CB 0.283 32.760 32.500 -0.040 0.000 0.863 12 K HN 0.119 nan 8.250 nan 0.000 0.488 13 V N 4.653 124.547 119.914 -0.034 0.000 2.963 13 V HA -0.030 4.090 4.120 -0.000 0.000 0.306 13 V C 0.850 176.919 176.094 -0.042 0.000 1.077 13 V CA 0.371 62.650 62.300 -0.036 0.000 1.124 13 V CB 1.526 33.337 31.823 -0.020 0.000 0.987 13 V HN 0.761 nan 8.190 nan 0.000 0.487 14 V N 3.061 122.944 119.914 -0.051 0.000 3.509 14 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 14 V C 1.484 177.558 176.094 -0.034 0.000 1.618 14 V CA 0.761 63.031 62.300 -0.049 0.000 1.088 14 V CB 0.779 32.550 31.823 -0.086 0.000 0.909 14 V HN 0.943 nan 8.190 nan 0.000 0.429 15 G N 0.379 109.157 108.800 -0.036 0.000 3.042 15 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.212 15 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.212 15 G C 0.738 175.647 174.900 0.014 0.000 1.166 15 G CA 0.824 45.908 45.100 -0.027 0.000 0.767 15 G HN 0.630 nan 8.290 nan 0.000 0.546 16 D N -0.232 120.183 120.400 0.024 0.000 2.363 16 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 16 D C 1.272 177.609 176.300 0.061 0.000 1.093 16 D CA -0.028 53.996 54.000 0.040 0.000 0.837 16 D CB 0.077 40.890 40.800 0.023 0.000 0.948 16 D HN 0.250 nan 8.370 nan 0.000 0.507 17 K N -0.455 119.995 120.400 0.083 0.000 2.413 17 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 17 K C 0.967 177.689 176.600 0.204 0.000 1.041 17 K CA -0.551 55.797 56.287 0.103 0.000 1.082 17 K CB 0.472 33.014 32.500 0.070 0.000 0.871 17 K HN 0.160 nan 8.250 nan 0.000 0.535 18 W N 2.353 123.635 121.300 -0.030 0.000 2.453 18 W HA -0.041 4.618 4.660 -0.000 0.000 0.289 18 W C 0.967 177.505 176.519 0.033 0.000 1.215 18 W CA 1.069 58.405 57.345 -0.015 0.000 1.297 18 W CB 0.395 29.805 29.460 -0.084 0.000 1.113 18 W HN 0.113 nan 8.180 nan 0.000 0.551 19 E N 0.366 120.595 120.200 0.049 0.000 2.072 19 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 19 E C 2.196 178.720 176.600 -0.127 0.000 0.985 19 E CA 1.930 58.274 56.400 -0.092 0.000 0.801 19 E CB -0.218 29.492 29.700 0.017 0.000 0.750 19 E HN 0.114 nan 8.360 nan 0.000 0.452 20 S N 0.169 115.845 115.700 -0.039 0.000 2.447 20 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 20 S C 1.623 176.180 174.600 -0.072 0.000 1.006 20 S CA 0.765 58.940 58.200 -0.042 0.000 0.957 20 S CB -0.214 62.987 63.200 0.001 0.000 0.773 20 S HN 0.364 nan 8.310 nan 0.000 0.507 21 Y N 1.569 121.750 120.300 -0.199 0.000 2.262 21 Y HA 0.257 4.807 4.550 -0.000 0.000 0.295 21 Y C 1.924 177.642 175.900 -0.302 0.000 1.121 21 Y CA 0.469 58.443 58.100 -0.210 0.000 1.144 21 Y CB -0.598 37.731 38.460 -0.218 0.000 1.043 21 Y HN 0.135 nan 8.280 nan 0.000 0.528 22 L N 1.162 122.099 121.223 -0.477 0.000 2.072 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 22 L C 1.944 178.615 176.870 -0.331 0.000 1.079 22 L CA 1.560 56.079 54.840 -0.536 0.000 0.752 22 L CB -1.163 40.477 42.059 -0.697 0.000 0.906 22 L HN 0.222 nan 8.230 nan 0.000 0.436 23 N N -0.204 118.353 118.700 -0.239 0.000 2.091 23 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 23 N C 1.845 177.254 175.510 -0.168 0.000 1.021 23 N CA 1.663 54.613 53.050 -0.166 0.000 0.862 23 N CB -0.419 37.999 38.487 -0.114 0.000 1.018 23 N HN 0.362 nan 8.380 nan 0.000 0.429 24 L N 0.400 121.509 121.223 -0.190 0.000 2.275 24 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 24 L C 1.792 178.531 176.870 -0.219 0.000 1.119 24 L CA 0.510 55.246 54.840 -0.174 0.000 0.790 24 L CB -0.191 41.775 42.059 -0.154 0.000 0.919 24 L HN 0.118 nan 8.230 nan 0.000 0.443 25 L N -1.593 119.448 121.223 -0.303 0.000 2.416 25 L HA 0.015 4.355 4.340 -0.000 0.000 0.216 25 L C 2.396 179.162 176.870 -0.174 0.000 1.098 25 L CA 0.347 55.033 54.840 -0.257 0.000 0.840 25 L CB -0.366 41.479 42.059 -0.356 0.000 0.981 25 L HN 0.225 nan 8.230 nan 0.000 0.462 26 Q N 0.624 120.326 119.800 -0.163 0.000 2.394 26 Q HA -0.040 4.300 4.340 -0.000 0.000 0.218 26 Q C 1.649 177.594 176.000 -0.092 0.000 0.907 26 Q CA 0.711 56.442 55.803 -0.120 0.000 0.919 26 Q CB 0.627 29.290 28.738 -0.124 0.000 1.051 26 Q HN 0.538 nan 8.270 nan 0.000 0.538 27 E N 0.458 120.600 120.200 -0.097 0.000 2.051 27 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 27 E C 0.375 176.936 176.600 -0.066 0.000 0.979 27 E CA 1.375 57.730 56.400 -0.075 0.000 0.803 27 E CB 0.330 29.987 29.700 -0.071 0.000 0.761 27 E HN 0.310 nan 8.360 nan 0.000 0.451 28 D N -0.621 119.733 120.400 -0.076 0.000 2.431 28 D HA 0.069 4.709 4.640 -0.000 0.000 0.213 28 D C -0.341 175.921 176.300 -0.063 0.000 1.130 28 D CA 0.012 53.974 54.000 -0.063 0.000 0.834 28 D CB 0.527 41.292 40.800 -0.058 0.000 0.985 28 D HN 0.035 nan 8.370 nan 0.000 0.504 29 E N -0.053 120.102 120.200 -0.075 0.000 3.286 29 E HA -0.191 4.159 4.350 -0.000 0.000 0.292 29 E C -0.265 176.297 176.600 -0.063 0.000 0.928 29 E CA 0.251 56.612 56.400 -0.066 0.000 0.982 29 E CB -1.308 28.363 29.700 -0.048 0.000 1.500 29 E HN 0.405 nan 8.360 nan 0.000 0.441 30 L N 1.785 122.963 121.223 -0.075 0.000 2.436 30 L HA 0.131 4.471 4.340 -0.000 0.000 0.265 30 L C 1.076 177.905 176.870 -0.069 0.000 1.168 30 L CA -0.283 54.520 54.840 -0.063 0.000 0.815 30 L CB 0.308 42.327 42.059 -0.065 0.000 1.109 30 L HN 0.047 nan 8.230 nan 0.000 0.462 31 D N 0.969 121.345 120.400 -0.041 0.000 2.350 31 D HA 0.002 4.642 4.640 -0.000 0.000 0.249 31 D C 0.512 176.803 176.300 -0.015 0.000 1.119 31 D CA -0.411 53.573 54.000 -0.027 0.000 0.886 31 D CB 1.425 42.221 40.800 -0.007 0.000 1.195 31 D HN 0.480 nan 8.370 nan 0.000 0.437 32 E N 2.182 122.380 120.200 -0.004 0.000 2.164 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.206 32 E C 2.042 178.724 176.600 0.137 0.000 1.032 32 E CA 2.086 58.533 56.400 0.078 0.000 0.832 32 E CB -0.516 29.274 29.700 0.150 0.000 0.742 32 E HN 0.785 nan 8.360 nan 0.000 0.460 33 G N -0.944 107.906 108.800 0.083 0.000 2.511 33 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 33 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 33 G C 1.541 176.482 174.900 0.068 0.000 1.133 33 G CA 0.963 46.112 45.100 0.082 0.000 0.792 33 G HN 0.241 nan 8.290 nan 0.000 0.539 34 T N 1.117 115.699 114.554 0.045 0.000 2.937 34 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 34 T C 2.833 177.553 174.700 0.033 0.000 1.051 34 T CA 0.955 63.072 62.100 0.028 0.000 1.141 34 T CB -0.145 68.729 68.868 0.010 0.000 0.879 34 T HN 0.301 nan 8.240 nan 0.000 0.459 35 A N 1.354 124.193 122.820 0.031 0.000 1.948 35 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 35 A C 2.189 179.859 177.584 0.144 0.000 1.177 35 A CA 1.369 53.433 52.037 0.045 0.000 0.636 35 A CB -0.794 18.182 19.000 -0.040 0.000 0.815 35 A HN 0.482 nan 8.150 nan 0.000 0.449 36 L N -0.974 120.357 121.223 0.180 0.000 2.131 36 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 36 L C 2.499 179.420 176.870 0.085 0.000 1.087 36 L CA 1.144 56.073 54.840 0.148 0.000 0.767 36 L CB -0.250 41.872 42.059 0.105 0.000 0.917 36 L HN 0.250 nan 8.230 nan 0.000 0.441 37 S N -0.563 115.178 115.700 0.068 0.000 2.555 37 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 37 S C 1.907 176.528 174.600 0.035 0.000 0.978 37 S CA 0.635 58.861 58.200 0.044 0.000 0.934 37 S CB -0.145 63.077 63.200 0.037 0.000 0.766 37 S HN 0.231 nan 8.310 nan 0.000 0.533 38 R N 1.308 121.832 120.500 0.040 0.000 2.127 38 R HA 0.232 4.572 4.340 -0.000 0.000 0.217 38 R C 1.174 177.492 176.300 0.030 0.000 1.074 38 R CA 0.836 56.953 56.100 0.028 0.000 0.991 38 R CB -0.222 30.090 30.300 0.021 0.000 0.895 38 R HN 0.338 nan 8.270 nan 0.000 0.450 39 L N -0.444 120.806 121.223 0.045 0.000 2.672 39 L HA 0.330 4.670 4.340 -0.000 0.000 0.236 39 L C 0.940 177.826 176.870 0.026 0.000 1.186 39 L CA 0.368 55.231 54.840 0.039 0.000 0.977 39 L CB 0.141 42.231 42.059 0.053 0.000 1.203 39 L HN 0.470 nan 8.230 nan 0.000 0.448 40 G N 0.434 109.248 108.800 0.022 0.000 2.184 40 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 40 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 40 G C 0.274 175.179 174.900 0.009 0.000 0.975 40 G CA -0.120 44.987 45.100 0.013 0.000 0.642 40 G HN 0.304 nan 8.290 nan 0.000 0.536 41 L N 0.603 121.833 121.223 0.012 0.000 2.385 41 L HA 0.405 4.745 4.340 -0.000 0.000 0.285 41 L C 1.490 178.368 176.870 0.013 0.000 1.125 41 L CA 0.481 55.324 54.840 0.005 0.000 0.890 41 L CB 0.762 42.821 42.059 0.000 0.000 1.251 41 L HN 0.490 nan 8.230 nan 0.000 0.445 42 K N 2.822 123.226 120.400 0.007 0.000 2.399 42 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 42 K C 0.511 177.118 176.600 0.013 0.000 1.117 42 K CA -0.469 55.827 56.287 0.015 0.000 0.965 42 K CB 0.287 32.792 32.500 0.009 0.000 0.983 42 K HN 0.402 nan 8.250 nan 0.000 0.531 43 R N 1.387 121.876 120.500 -0.020 0.000 2.543 43 R HA 0.044 4.384 4.340 -0.000 0.000 0.277 43 R C 0.254 176.554 176.300 -0.001 0.000 1.074 43 R CA -0.360 55.705 56.100 -0.058 0.000 1.076 43 R CB -0.305 29.903 30.300 -0.152 0.000 0.993 43 R HN 0.244 nan 8.270 nan 0.000 0.459 44 Y N 0.987 121.290 120.300 0.006 0.000 2.403 44 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 44 Y C 2.112 178.017 175.900 0.008 0.000 1.143 44 Y CA 0.298 58.403 58.100 0.008 0.000 1.257 44 Y CB -1.238 37.229 38.460 0.012 0.000 0.984 44 Y HN 0.768 nan 8.280 nan 0.000 0.550 45 C N 0.416 119.774 119.300 0.097 0.000 2.581 45 C HA -0.234 4.226 4.460 -0.000 0.000 0.287 45 C C 2.664 177.676 174.990 0.036 0.000 1.241 45 C CA 0.923 59.986 59.018 0.076 0.000 1.747 45 C CB -1.488 26.237 27.740 -0.025 0.000 2.090 45 C HN 0.698 nan 8.230 nan 0.000 0.460 46 C N 1.595 120.888 119.300 -0.012 0.000 2.396 46 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 46 C C 2.988 177.968 174.990 -0.016 0.000 1.231 46 C CA 1.642 60.641 59.018 -0.032 0.000 1.775 46 C CB -1.792 25.926 27.740 -0.036 0.000 2.036 46 C HN 0.669 nan 8.230 nan 0.000 0.484 47 R N 1.217 121.730 120.500 0.022 0.000 2.120 47 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 47 R C 2.260 178.565 176.300 0.009 0.000 1.123 47 R CA 1.543 57.654 56.100 0.017 0.000 0.975 47 R CB -0.445 29.885 30.300 0.050 0.000 0.866 47 R HN 0.533 nan 8.270 nan 0.000 0.446 48 R N 1.164 121.690 120.500 0.043 0.000 2.189 48 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 48 R C 1.670 177.983 176.300 0.023 0.000 1.092 48 R CA 1.431 57.558 56.100 0.046 0.000 0.989 48 R CB -0.651 29.695 30.300 0.077 0.000 0.876 48 R HN 0.147 nan 8.270 nan 0.000 0.457 49 M N -0.075 119.516 119.600 -0.014 0.000 2.099 49 M HA 0.147 4.627 4.480 -0.000 0.000 0.262 49 M C 1.732 178.005 176.300 -0.044 0.000 1.067 49 M CA 1.560 56.825 55.300 -0.059 0.000 1.124 49 M CB -0.106 32.416 32.600 -0.129 0.000 1.353 49 M HN 0.198 nan 8.290 nan 0.000 0.410 50 I N -1.322 119.199 120.570 -0.083 0.000 2.731 50 I HA -0.090 4.080 4.170 -0.000 0.000 0.260 50 I C 1.828 177.894 176.117 -0.085 0.000 1.138 50 I CA 0.358 61.592 61.300 -0.109 0.000 1.461 50 I CB -0.278 37.578 38.000 -0.239 0.000 1.128 50 I HN 0.204 nan 8.210 nan 0.000 0.438 51 L N 0.264 121.429 121.223 -0.098 0.000 2.265 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 51 L C 2.032 178.954 176.870 0.087 0.000 1.117 51 L CA 2.146 56.983 54.840 -0.003 0.000 0.782 51 L CB -0.643 41.426 42.059 0.016 0.000 0.914 51 L HN 0.441 nan 8.230 nan 0.000 0.441 52 T N -4.670 109.931 114.554 0.078 0.000 3.084 52 T HA 0.106 4.456 4.350 -0.000 0.000 0.270 52 T C 0.783 175.530 174.700 0.078 0.000 1.008 52 T CA -0.447 61.701 62.100 0.080 0.000 0.900 52 T CB -0.665 68.236 68.868 0.055 0.000 1.084 52 T HN 0.319 nan 8.240 nan 0.000 0.538 53 H N 1.497 120.568 119.070 0.002 0.000 2.871 53 H HA 0.400 4.956 4.556 -0.000 0.000 0.355 53 H C -1.108 174.196 175.328 -0.040 0.000 1.092 53 H CA 0.242 56.239 56.048 -0.084 0.000 1.420 53 H CB 0.801 30.401 29.762 -0.270 0.000 1.400 53 H HN 0.104 nan 8.280 nan 0.000 0.604 54 V N 5.373 125.083 119.914 -0.340 0.000 2.482 54 V HA 0.023 4.143 4.120 -0.000 0.000 0.295 54 V C -0.282 175.746 176.094 -0.109 0.000 1.026 54 V CA -0.815 61.464 62.300 -0.035 0.000 0.856 54 V CB 1.611 33.367 31.823 -0.112 0.000 1.001 54 V HN 0.755 nan 8.190 nan 0.000 0.424 55 D N 3.807 124.334 120.400 0.212 0.000 2.564 55 D HA 0.350 4.990 4.640 -0.000 0.000 0.226 55 D C 1.152 177.429 176.300 -0.039 0.000 1.149 55 D CA 0.024 54.127 54.000 0.172 0.000 0.994 55 D CB 0.550 41.439 40.800 0.149 0.000 1.029 55 D HN 0.471 nan 8.370 nan 0.000 0.517 56 L N 1.902 123.015 121.223 -0.183 0.000 2.201 56 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 56 L C 2.239 178.682 176.870 -0.712 0.000 1.105 56 L CA 0.457 55.027 54.840 -0.450 0.000 0.775 56 L CB -0.210 41.519 42.059 -0.550 0.000 0.913 56 L HN 0.506 nan 8.230 nan 0.000 0.440 57 I N -0.001 120.327 120.570 -0.404 0.000 2.335 57 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 57 I C 2.262 178.305 176.117 -0.123 0.000 1.129 57 I CA 1.297 62.456 61.300 -0.235 0.000 1.402 57 I CB 0.014 38.009 38.000 -0.009 0.000 1.069 57 I HN 0.248 nan 8.210 nan 0.000 0.424 58 E N 1.056 121.199 120.200 -0.095 0.000 2.409 58 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 58 E C 1.839 178.421 176.600 -0.030 0.000 1.024 58 E CA 0.857 57.247 56.400 -0.016 0.000 0.861 58 E CB -0.008 29.704 29.700 0.020 0.000 0.788 58 E HN 0.633 nan 8.360 nan 0.000 0.521 59 K N -0.873 119.470 120.400 -0.095 0.000 2.276 59 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 59 K C 1.688 178.370 176.600 0.137 0.000 1.052 59 K CA 0.099 56.374 56.287 -0.021 0.000 0.984 59 K CB 0.112 32.594 32.500 -0.030 0.000 0.836 59 K HN -0.002 nan 8.250 nan 0.000 0.490 60 F N 1.673 121.697 119.950 0.123 0.000 2.325 60 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 60 F C 1.864 177.773 175.800 0.182 0.000 1.090 60 F CA 0.530 58.655 58.000 0.208 0.000 1.392 60 F CB -0.653 38.423 39.000 0.127 0.000 1.053 60 F HN -0.087 nan 8.300 nan 0.000 0.521 61 L N -0.085 121.284 121.223 0.244 0.000 2.353 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 61 L C 1.930 178.856 176.870 0.094 0.000 1.133 61 L CA 0.832 55.763 54.840 0.152 0.000 0.798 61 L CB -0.456 41.662 42.059 0.099 0.000 0.922 61 L HN 0.063 nan 8.230 nan 0.000 0.445 62 R N -1.018 119.497 120.500 0.026 0.000 2.343 62 R HA 0.017 4.357 4.340 -0.000 0.000 0.202 62 R C -0.412 175.813 176.300 -0.126 0.000 1.023 62 R CA 0.242 56.292 56.100 -0.084 0.000 1.084 62 R CB -0.334 29.873 30.300 -0.155 0.000 0.956 62 R HN 0.230 nan 8.270 nan 0.000 0.478 63 Y N 0.122 120.462 120.300 0.067 0.000 2.596 63 Y HA 0.261 4.811 4.550 -0.000 0.000 0.326 63 Y C 0.529 176.451 175.900 0.036 0.000 1.167 63 Y CA -1.019 57.110 58.100 0.049 0.000 1.246 63 Y CB 1.070 39.558 38.460 0.047 0.000 1.347 63 Y HN -0.137 nan 8.280 nan 0.000 0.515 64 N N 0.000 118.795 118.700 0.158 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.103 53.050 0.089 0.000 0.885 64 N CB 0.000 38.523 38.487 0.061 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667