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 2ja7_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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.467 55.300 0.279 0.000 0.988 1 M CB 0.000 32.750 32.600 0.250 0.000 1.302 2 I N 0.156 120.757 120.570 0.053 0.000 8.639 2 I HA -0.219 3.951 4.170 -0.000 0.000 0.126 2 I C -0.007 175.790 176.117 -0.534 0.000 1.762 2 I CA 0.650 61.874 61.300 -0.125 0.000 2.170 2 I CB -0.823 37.123 38.000 -0.090 0.000 3.695 2 I HN 0.165 nan 8.210 nan 0.000 0.208 3 V N 6.673 126.313 119.914 -0.457 0.000 2.740 3 V HA 0.106 4.226 4.120 -0.000 0.000 0.303 3 V C -1.785 174.052 176.094 -0.428 0.000 1.054 3 V CA -0.885 61.064 62.300 -0.585 0.000 1.106 3 V CB 0.516 32.169 31.823 -0.283 0.000 0.957 3 V HN 0.588 nan 8.190 nan 0.000 0.486 4 P HA 0.157 nan 4.420 nan 0.000 0.270 4 P C -0.378 176.805 177.300 -0.196 0.000 1.242 4 P CA -0.084 62.840 63.100 -0.293 0.000 0.768 4 P CB 0.405 31.863 31.700 -0.404 0.000 0.820 5 V N 6.290 126.134 119.914 -0.117 0.000 2.599 5 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 5 V C 0.794 176.843 176.094 -0.075 0.000 1.034 5 V CA -0.006 62.252 62.300 -0.071 0.000 1.115 5 V CB -0.837 30.965 31.823 -0.036 0.000 0.934 5 V HN 0.708 nan 8.190 nan 0.000 0.485 6 R N 1.567 122.025 120.500 -0.071 0.000 1.098 6 R HA -0.165 4.175 4.340 -0.000 0.000 0.420 6 R C -0.029 176.187 176.300 -0.140 0.000 1.363 6 R CA 0.272 56.330 56.100 -0.070 0.000 1.363 6 R CB -1.275 29.011 30.300 -0.024 0.000 3.756 6 R HN 0.951 nan 8.270 nan 0.000 0.493 7 C N 3.291 122.508 119.300 -0.138 0.000 2.700 7 C HA 0.292 4.752 4.460 -0.000 0.000 0.397 7 C C 1.864 176.794 174.990 -0.099 0.000 1.301 7 C CA -0.441 58.447 59.018 -0.216 0.000 2.219 7 C CB -0.252 27.412 27.740 -0.126 0.000 2.699 7 C HN 0.585 nan 8.230 nan 0.000 0.669 8 F N 2.394 122.318 119.950 -0.043 0.000 2.012 8 F HA -0.036 4.491 4.527 -0.000 0.000 0.289 8 F C 2.769 178.541 175.800 -0.045 0.000 1.185 8 F CA 1.277 59.251 58.000 -0.044 0.000 1.149 8 F CB -0.974 37.999 39.000 -0.045 0.000 0.994 8 F HN 0.752 nan 8.300 nan 0.000 0.481 9 S N 0.635 116.448 115.700 0.188 0.000 2.404 9 S HA -0.385 4.084 4.470 -0.000 0.000 0.230 9 S C 2.140 176.750 174.600 0.017 0.000 1.046 9 S CA 1.628 59.862 58.200 0.057 0.000 1.135 9 S CB -1.638 61.560 63.200 -0.003 0.000 1.056 9 S HN 0.711 nan 8.310 nan 0.000 0.426 10 c N 1.785 120.380 118.600 -0.008 0.000 2.508 10 c HA 0.473 5.043 4.570 -0.000 0.000 0.280 10 c C 2.461 176.551 174.090 -0.001 0.000 1.262 10 c CA 0.868 57.188 56.329 -0.015 0.000 1.706 10 c CB -1.159 41.334 42.510 -0.029 0.000 2.078 10 c HN 1.231 nan 8.230 nan 0.000 0.480 11 G N 0.421 109.220 108.800 -0.003 0.000 2.192 11 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.193 11 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.193 11 G C 0.122 175.017 174.900 -0.008 0.000 0.999 11 G CA 0.282 45.384 45.100 0.004 0.000 0.659 11 G HN 0.888 nan 8.290 nan 0.000 0.503 12 K N 1.324 121.715 120.400 -0.015 0.000 2.382 12 K HA 0.444 4.764 4.320 -0.000 0.000 0.275 12 K C 1.183 177.771 176.600 -0.020 0.000 1.009 12 K CA -0.225 56.054 56.287 -0.012 0.000 0.970 12 K CB 0.587 33.082 32.500 -0.009 0.000 0.934 12 K HN 0.101 nan 8.250 nan 0.000 0.479 13 V N 3.549 123.457 119.914 -0.010 0.000 2.928 13 V HA -0.055 4.065 4.120 -0.000 0.000 0.307 13 V C 0.788 176.873 176.094 -0.014 0.000 1.105 13 V CA 0.206 62.500 62.300 -0.010 0.000 1.223 13 V CB 1.086 32.910 31.823 0.002 0.000 0.930 13 V HN 0.728 nan 8.190 nan 0.000 0.499 14 V N 1.952 121.854 119.914 -0.019 0.000 4.172 14 V HA 0.176 4.296 4.120 -0.000 0.000 0.403 14 V C 1.486 177.582 176.094 0.004 0.000 1.715 14 V CA 0.477 62.769 62.300 -0.013 0.000 1.685 14 V CB 0.171 31.959 31.823 -0.059 0.000 1.046 14 V HN 0.959 nan 8.190 nan 0.000 0.469 15 G N 1.193 109.996 108.800 0.005 0.000 2.464 15 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 15 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 15 G C 0.943 175.889 174.900 0.077 0.000 1.138 15 G CA 1.309 46.419 45.100 0.017 0.000 0.793 15 G HN 0.674 nan 8.290 nan 0.000 0.539 16 D N 1.366 121.815 120.400 0.081 0.000 2.146 16 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 16 D C 1.903 178.294 176.300 0.152 0.000 0.973 16 D CA 0.591 54.654 54.000 0.105 0.000 0.860 16 D CB -0.578 40.264 40.800 0.070 0.000 1.015 16 D HN 0.052 nan 8.370 nan 0.000 0.465 17 K N 0.207 120.687 120.400 0.132 0.000 2.464 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 17 K C 1.407 178.155 176.600 0.247 0.000 1.044 17 K CA 0.927 57.306 56.287 0.154 0.000 0.932 17 K CB -0.524 32.050 32.500 0.123 0.000 0.753 17 K HN 0.467 nan 8.250 nan 0.000 0.492 18 W N 1.591 122.932 121.300 0.069 0.000 2.309 18 W HA -0.308 4.352 4.660 -0.000 0.000 0.326 18 W C 1.482 178.080 176.519 0.133 0.000 1.222 18 W CA 1.767 59.174 57.345 0.104 0.000 1.237 18 W CB -0.246 29.273 29.460 0.097 0.000 1.180 18 W HN 0.164 nan 8.180 nan 0.000 0.456 19 E N 0.433 120.670 120.200 0.061 0.000 2.086 19 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 19 E C 2.173 178.696 176.600 -0.128 0.000 1.012 19 E CA 2.134 58.462 56.400 -0.120 0.000 0.812 19 E CB -0.720 28.994 29.700 0.024 0.000 0.743 19 E HN 0.172 nan 8.360 nan 0.000 0.453 20 S N 0.646 116.333 115.700 -0.021 0.000 2.377 20 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 20 S C 1.816 176.383 174.600 -0.055 0.000 1.042 20 S CA 1.737 59.927 58.200 -0.017 0.000 1.086 20 S CB -0.677 62.546 63.200 0.039 0.000 0.995 20 S HN 0.405 nan 8.310 nan 0.000 0.428 21 Y N 1.684 121.898 120.300 -0.144 0.000 2.151 21 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 21 Y C 2.164 177.876 175.900 -0.313 0.000 1.166 21 Y CA 1.411 59.403 58.100 -0.179 0.000 1.163 21 Y CB -0.473 37.914 38.460 -0.122 0.000 0.974 21 Y HN 0.173 nan 8.280 nan 0.000 0.511 22 L N 1.021 121.987 121.223 -0.429 0.000 2.191 22 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 22 L C 1.844 178.471 176.870 -0.405 0.000 1.103 22 L CA 1.779 56.268 54.840 -0.586 0.000 0.769 22 L CB -1.054 40.511 42.059 -0.824 0.000 0.908 22 L HN 0.272 nan 8.230 nan 0.000 0.438 23 N N -0.694 117.827 118.700 -0.299 0.000 2.250 23 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 23 N C 1.567 176.952 175.510 -0.208 0.000 1.017 23 N CA 0.844 53.771 53.050 -0.206 0.000 0.866 23 N CB -0.156 38.250 38.487 -0.136 0.000 0.985 23 N HN 0.322 nan 8.380 nan 0.000 0.429 24 L N 0.433 121.512 121.223 -0.240 0.000 2.721 24 L HA -0.066 4.274 4.340 -0.000 0.000 0.241 24 L C 1.377 178.088 176.870 -0.265 0.000 1.168 24 L CA 0.358 55.066 54.840 -0.220 0.000 0.866 24 L CB -0.327 41.605 42.059 -0.212 0.000 0.996 24 L HN 0.227 nan 8.230 nan 0.000 0.451 25 L N -1.570 119.470 121.223 -0.305 0.000 2.546 25 L HA -0.016 4.324 4.340 -0.000 0.000 0.182 25 L C 2.436 179.200 176.870 -0.177 0.000 1.167 25 L CA 0.417 55.093 54.840 -0.273 0.000 0.845 25 L CB -0.515 41.336 42.059 -0.347 0.000 1.134 25 L HN 0.142 nan 8.230 nan 0.000 0.500 26 Q N 0.606 120.307 119.800 -0.164 0.000 2.002 26 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 26 Q C 1.808 177.751 176.000 -0.095 0.000 0.988 26 Q CA 1.938 57.673 55.803 -0.113 0.000 0.843 26 Q CB 0.113 28.790 28.738 -0.102 0.000 0.908 26 Q HN 0.421 nan 8.270 nan 0.000 0.420 27 E N 0.484 120.626 120.200 -0.098 0.000 1.994 27 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 27 E C 1.131 177.685 176.600 -0.076 0.000 0.982 27 E CA 1.075 57.429 56.400 -0.078 0.000 0.855 27 E CB -0.187 29.470 29.700 -0.072 0.000 0.806 27 E HN 0.354 nan 8.360 nan 0.000 0.495 28 D N 1.790 122.141 120.400 -0.082 0.000 2.423 28 D HA -0.033 4.607 4.640 -0.000 0.000 0.263 28 D C -0.750 175.502 176.300 -0.079 0.000 1.255 28 D CA 0.425 54.381 54.000 -0.073 0.000 0.965 28 D CB -0.754 40.002 40.800 -0.073 0.000 0.933 28 D HN 0.157 nan 8.370 nan 0.000 0.507 29 E N 0.289 120.440 120.200 -0.082 0.000 0.773 29 E HA -0.210 4.140 4.350 -0.000 0.000 0.322 29 E C -0.234 176.320 176.600 -0.077 0.000 0.646 29 E CA 0.379 56.731 56.400 -0.080 0.000 1.177 29 E CB -0.245 29.420 29.700 -0.060 0.000 0.624 29 E HN 0.459 nan 8.360 nan 0.000 0.334 30 L N 1.929 123.094 121.223 -0.097 0.000 2.250 30 L HA 0.417 4.757 4.340 -0.000 0.000 0.252 30 L C -0.124 176.696 176.870 -0.083 0.000 1.054 30 L CA -1.224 53.566 54.840 -0.083 0.000 0.856 30 L CB 1.509 43.513 42.059 -0.091 0.000 1.443 30 L HN 0.350 nan 8.230 nan 0.000 0.427 31 D N -0.546 119.820 120.400 -0.056 0.000 2.193 31 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 31 D C 0.262 176.548 176.300 -0.024 0.000 1.064 31 D CA -0.434 53.544 54.000 -0.038 0.000 0.845 31 D CB 2.085 42.875 40.800 -0.018 0.000 1.148 31 D HN 0.428 nan 8.370 nan 0.000 0.464 32 E N 2.388 122.585 120.200 -0.006 0.000 2.194 32 E HA -0.277 4.072 4.350 -0.000 0.000 0.246 32 E C 2.107 178.768 176.600 0.101 0.000 0.974 32 E CA 2.506 58.953 56.400 0.078 0.000 0.949 32 E CB -1.144 28.637 29.700 0.135 0.000 0.896 32 E HN 0.779 nan 8.360 nan 0.000 0.550 33 G N -0.584 108.268 108.800 0.086 0.000 2.873 33 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.233 33 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.233 33 G C 1.712 176.648 174.900 0.059 0.000 1.124 33 G CA 2.569 47.709 45.100 0.068 0.000 0.747 33 G HN 0.390 nan 8.290 nan 0.000 0.644 34 T N 1.615 116.190 114.554 0.035 0.000 2.643 34 T HA 0.087 4.437 4.350 -0.000 0.000 0.264 34 T C 2.822 177.541 174.700 0.032 0.000 1.045 34 T CA 2.285 64.399 62.100 0.022 0.000 1.155 34 T CB -0.785 68.084 68.868 0.001 0.000 0.863 34 T HN 0.615 nan 8.240 nan 0.000 0.420 35 A N 1.812 124.642 122.820 0.017 0.000 1.906 35 A HA -0.212 4.107 4.320 -0.000 0.000 0.222 35 A C 2.296 179.947 177.584 0.111 0.000 1.282 35 A CA 1.972 54.015 52.037 0.010 0.000 0.675 35 A CB -1.302 17.633 19.000 -0.108 0.000 0.838 35 A HN 0.488 nan 8.150 nan 0.000 0.469 36 L N -0.976 120.360 121.223 0.188 0.000 1.944 36 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 36 L C 2.846 179.775 176.870 0.097 0.000 1.075 36 L CA 1.923 56.867 54.840 0.173 0.000 0.767 36 L CB -1.043 41.099 42.059 0.138 0.000 0.890 36 L HN 0.418 nan 8.230 nan 0.000 0.434 37 S N -0.757 114.986 115.700 0.071 0.000 2.409 37 S HA -0.326 4.144 4.470 -0.000 0.000 0.237 37 S C 2.003 176.628 174.600 0.041 0.000 1.060 37 S CA 2.039 60.267 58.200 0.048 0.000 1.052 37 S CB -0.467 62.754 63.200 0.035 0.000 0.871 37 S HN 0.322 nan 8.310 nan 0.000 0.465 38 R N 0.578 121.103 120.500 0.042 0.000 2.090 38 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 38 R C 1.994 178.317 176.300 0.038 0.000 1.110 38 R CA 0.922 57.041 56.100 0.031 0.000 0.973 38 R CB -0.245 30.066 30.300 0.018 0.000 0.869 38 R HN 0.349 nan 8.270 nan 0.000 0.440 39 L N -0.791 120.467 121.223 0.059 0.000 2.275 39 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 39 L C 1.587 178.487 176.870 0.051 0.000 1.119 39 L CA 1.197 56.076 54.840 0.065 0.000 0.790 39 L CB 0.094 42.216 42.059 0.106 0.000 0.919 39 L HN 0.664 nan 8.230 nan 0.000 0.443 40 G N -0.955 107.872 108.800 0.046 0.000 2.316 40 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.203 40 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.203 40 G C 0.336 175.258 174.900 0.037 0.000 0.999 40 G CA -0.354 44.768 45.100 0.037 0.000 0.649 40 G HN 0.113 nan 8.290 nan 0.000 0.489 41 L N 1.998 123.247 121.223 0.042 0.000 2.699 41 L HA 0.199 4.539 4.340 -0.000 0.000 0.283 41 L C 1.747 178.646 176.870 0.048 0.000 1.166 41 L CA 0.653 55.516 54.840 0.038 0.000 1.043 41 L CB 0.449 42.528 42.059 0.032 0.000 1.369 41 L HN 0.355 nan 8.230 nan 0.000 0.462 42 K N 4.605 125.034 120.400 0.048 0.000 2.063 42 K HA 0.036 4.355 4.320 -0.000 0.000 0.204 42 K C 0.842 177.492 176.600 0.084 0.000 1.039 42 K CA 0.161 56.481 56.287 0.056 0.000 0.957 42 K CB 0.341 32.869 32.500 0.047 0.000 0.764 42 K HN 0.579 nan 8.250 nan 0.000 0.447 43 R N 0.983 121.548 120.500 0.109 0.000 2.404 43 R HA 0.075 4.415 4.340 -0.000 0.000 0.291 43 R C 1.127 177.591 176.300 0.274 0.000 1.025 43 R CA -0.446 55.783 56.100 0.215 0.000 0.991 43 R CB 0.036 30.442 30.300 0.177 0.000 1.053 43 R HN 0.349 nan 8.270 nan 0.000 0.479 44 Y N 0.467 120.773 120.300 0.009 0.000 2.173 44 Y HA -0.366 4.184 4.550 -0.000 0.000 0.282 44 Y C 2.212 178.115 175.900 0.005 0.000 1.192 44 Y CA 0.833 58.938 58.100 0.009 0.000 1.176 44 Y CB -1.250 37.218 38.460 0.014 0.000 0.969 44 Y HN 0.723 nan 8.280 nan 0.000 0.519 45 C N 1.852 121.055 119.300 -0.162 0.000 2.359 45 C HA -0.291 4.169 4.460 -0.000 0.000 0.279 45 C C 2.394 177.340 174.990 -0.074 0.000 1.191 45 C CA 0.704 59.606 59.018 -0.193 0.000 1.764 45 C CB -1.798 25.810 27.740 -0.220 0.000 2.026 45 C HN 0.761 nan 8.230 nan 0.000 0.442 46 c N 0.600 119.171 118.600 -0.048 0.000 2.454 46 c HA 0.414 4.984 4.570 -0.000 0.000 0.321 46 c C 2.306 176.378 174.090 -0.031 0.000 1.299 46 c CA -0.163 56.132 56.329 -0.056 0.000 1.683 46 c CB -2.282 40.201 42.510 -0.046 0.000 1.772 46 c HN 0.739 nan 8.230 nan 0.000 0.596 47 R N 1.809 122.314 120.500 0.008 0.000 2.064 47 R HA 0.018 4.358 4.340 -0.000 0.000 0.210 47 R C 2.525 178.829 176.300 0.006 0.000 1.221 47 R CA 0.702 56.820 56.100 0.030 0.000 1.055 47 R CB -0.139 30.219 30.300 0.097 0.000 0.946 47 R HN 0.466 nan 8.270 nan 0.000 0.459 48 R N 0.427 120.948 120.500 0.035 0.000 2.185 48 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 48 R C 1.835 178.121 176.300 -0.022 0.000 1.159 48 R CA 1.828 57.945 56.100 0.028 0.000 0.988 48 R CB -0.966 29.369 30.300 0.058 0.000 0.871 48 R HN 0.186 nan 8.270 nan 0.000 0.458 49 M N 0.432 119.988 119.600 -0.075 0.000 2.088 49 M HA -0.137 4.343 4.480 -0.000 0.000 0.256 49 M C 1.696 177.930 176.300 -0.109 0.000 1.071 49 M CA 1.739 56.946 55.300 -0.156 0.000 1.097 49 M CB -0.185 32.275 32.600 -0.234 0.000 1.315 49 M HN 0.241 nan 8.290 nan 0.000 0.406 50 I N -0.941 119.568 120.570 -0.103 0.000 2.206 50 I HA -0.156 4.014 4.170 -0.000 0.000 0.239 50 I C 2.193 178.236 176.117 -0.124 0.000 1.078 50 I CA 0.823 62.052 61.300 -0.118 0.000 1.367 50 I CB -1.714 36.123 38.000 -0.272 0.000 1.078 50 I HN 0.319 nan 8.210 nan 0.000 0.413 51 L N 0.595 121.736 121.223 -0.136 0.000 2.456 51 L HA -0.198 4.142 4.340 -0.000 0.000 0.225 51 L C 1.802 178.693 176.870 0.034 0.000 1.142 51 L CA 1.905 56.724 54.840 -0.035 0.000 0.796 51 L CB -0.887 41.183 42.059 0.019 0.000 0.920 51 L HN 0.225 nan 8.230 nan 0.000 0.446 52 T N -3.018 111.553 114.554 0.029 0.000 3.098 52 T HA 0.047 4.397 4.350 -0.000 0.000 0.246 52 T C 0.397 175.135 174.700 0.063 0.000 0.983 52 T CA 0.136 62.267 62.100 0.052 0.000 1.094 52 T CB -0.335 68.564 68.868 0.052 0.000 1.035 52 T HN 0.503 nan 8.240 nan 0.000 0.456 53 H N 2.263 121.297 119.070 -0.061 0.000 3.209 53 H HA 0.034 4.590 4.556 -0.000 0.000 0.297 53 H C -1.066 174.204 175.328 -0.097 0.000 0.936 53 H CA 0.130 56.104 56.048 -0.124 0.000 1.392 53 H CB 0.224 29.817 29.762 -0.282 0.000 1.349 53 H HN 0.017 nan 8.280 nan 0.000 0.568 54 V N 6.160 126.045 119.914 -0.048 0.000 2.328 54 V HA -0.056 4.064 4.120 -0.000 0.000 0.278 54 V C 0.349 176.288 176.094 -0.260 0.000 1.021 54 V CA -0.484 61.704 62.300 -0.187 0.000 0.838 54 V CB 1.132 32.945 31.823 -0.016 0.000 0.999 54 V HN 0.812 nan 8.190 nan 0.000 0.447 55 D N 4.318 124.388 120.400 -0.550 0.000 2.826 55 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 55 D C 1.434 177.720 176.300 -0.024 0.000 1.091 55 D CA 0.374 54.227 54.000 -0.244 0.000 1.061 55 D CB -0.054 40.620 40.800 -0.211 0.000 1.155 55 D HN 0.542 nan 8.370 nan 0.000 0.450 56 L N 0.757 121.979 121.223 -0.002 0.000 2.043 56 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 56 L C 2.463 179.205 176.870 -0.213 0.000 1.075 56 L CA 0.834 55.545 54.840 -0.215 0.000 0.752 56 L CB -0.556 41.332 42.059 -0.284 0.000 0.891 56 L HN 0.435 nan 8.230 nan 0.000 0.432 57 I N 0.050 120.764 120.570 0.240 0.000 2.229 57 I HA -0.374 3.796 4.170 -0.000 0.000 0.250 57 I C 2.597 178.845 176.117 0.217 0.000 1.096 57 I CA 1.562 63.126 61.300 0.440 0.000 1.358 57 I CB -0.075 38.095 38.000 0.283 0.000 1.047 57 I HN 0.359 nan 8.210 nan 0.000 0.422 58 E N 1.156 121.413 120.200 0.096 0.000 2.118 58 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 58 E C 2.093 178.699 176.600 0.010 0.000 0.992 58 E CA 1.485 57.923 56.400 0.064 0.000 0.804 58 E CB -0.161 29.573 29.700 0.057 0.000 0.741 58 E HN 0.653 nan 8.360 nan 0.000 0.458 59 K N -0.673 119.674 120.400 -0.089 0.000 2.243 59 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 59 K C 2.073 178.636 176.600 -0.062 0.000 1.051 59 K CA 0.366 56.563 56.287 -0.151 0.000 0.970 59 K CB -0.088 32.266 32.500 -0.244 0.000 0.755 59 K HN 0.028 nan 8.250 nan 0.000 0.465 60 F N 1.673 121.697 119.950 0.123 0.000 2.146 60 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 60 F C 2.038 177.976 175.800 0.229 0.000 1.096 60 F CA 0.899 59.040 58.000 0.235 0.000 1.275 60 F CB -0.707 38.382 39.000 0.148 0.000 1.008 60 F HN -0.131 nan 8.300 nan 0.000 0.480 61 L N -0.552 120.854 121.223 0.305 0.000 2.131 61 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 61 L C 2.287 179.229 176.870 0.119 0.000 1.092 61 L CA 1.095 56.048 54.840 0.189 0.000 0.759 61 L CB -0.582 41.556 42.059 0.131 0.000 0.903 61 L HN -0.013 nan 8.230 nan 0.000 0.435 62 R N -1.213 119.304 120.500 0.029 0.000 2.369 62 R HA -0.118 4.222 4.340 -0.000 0.000 0.200 62 R C 1.198 177.401 176.300 -0.162 0.000 1.046 62 R CA 0.469 56.517 56.100 -0.086 0.000 1.057 62 R CB 0.000 30.199 30.300 -0.168 0.000 0.888 62 R HN 0.311 nan 8.270 nan 0.000 0.474 63 Y N -1.319 119.023 120.300 0.070 0.000 2.993 63 Y HA 0.010 4.560 4.550 -0.000 0.000 0.218 63 Y C 1.827 177.754 175.900 0.044 0.000 0.928 63 Y CA 1.115 59.252 58.100 0.061 0.000 0.974 63 Y CB 0.009 38.517 38.460 0.080 0.000 1.080 63 Y HN 0.058 nan 8.280 nan 0.000 0.464 64 N N -1.861 116.986 118.700 0.244 0.000 2.796 64 N HA 0.165 4.905 4.740 -0.000 0.000 0.334 64 N C -2.406 173.158 175.510 0.091 0.000 1.095 64 N CA -0.043 53.086 53.050 0.132 0.000 1.617 64 N CB -0.656 37.901 38.487 0.117 0.000 0.807 64 N HN 0.284 nan 8.380 nan 0.000 1.462 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.045 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000