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 3how_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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 I N 0.606 121.194 120.570 0.030 0.000 3.361 2 I HA -0.262 3.908 4.170 0.000 0.000 0.126 2 I C 0.173 176.269 176.117 -0.036 0.000 0.953 2 I CA 1.011 62.314 61.300 0.004 0.000 2.756 2 I CB -0.258 37.734 38.000 -0.014 0.000 1.027 2 I HN 0.235 nan 8.210 nan 0.000 0.346 3 V N 6.254 126.179 119.914 0.019 0.000 2.599 3 V HA 0.042 4.162 4.120 0.000 0.000 0.300 3 V C -1.785 174.272 176.094 -0.063 0.000 1.034 3 V CA -0.870 61.417 62.300 -0.021 0.000 1.115 3 V CB 0.008 31.744 31.823 -0.145 0.000 0.934 3 V HN 0.557 nan 8.190 nan 0.000 0.485 4 P HA 0.111 nan 4.420 nan 0.000 0.263 4 P C -0.306 176.977 177.300 -0.028 0.000 1.195 4 P CA 0.049 63.115 63.100 -0.057 0.000 0.762 4 P CB 0.417 32.034 31.700 -0.138 0.000 0.799 5 V N 6.146 126.065 119.914 0.008 0.000 2.614 5 V HA 0.185 4.305 4.120 0.000 0.000 0.291 5 V C 0.705 176.809 176.094 0.017 0.000 1.049 5 V CA -0.165 62.143 62.300 0.013 0.000 1.038 5 V CB -0.401 31.435 31.823 0.022 0.000 0.980 5 V HN 0.686 nan 8.190 nan 0.000 0.481 6 R N 1.463 121.963 120.500 0.000 0.000 1.083 6 R HA -0.182 4.158 4.340 0.000 0.000 0.424 6 R C -0.214 176.062 176.300 -0.039 0.000 1.365 6 R CA 0.316 56.414 56.100 -0.004 0.000 1.384 6 R CB -0.931 29.385 30.300 0.027 0.000 3.781 6 R HN 0.867 nan 8.270 nan 0.000 0.496 7 C N 4.284 123.547 119.300 -0.062 0.000 2.499 7 C HA 0.331 4.791 4.460 0.000 0.000 0.386 7 C C 2.021 177.022 174.990 0.018 0.000 1.293 7 C CA -0.557 58.377 59.018 -0.140 0.000 1.884 7 C CB -1.003 26.667 27.740 -0.117 0.000 2.509 7 C HN 0.632 nan 8.230 nan 0.000 0.566 8 F N 3.341 123.277 119.950 -0.024 0.000 2.032 8 F HA -0.252 4.275 4.527 0.000 0.000 0.297 8 F C 2.629 178.414 175.800 -0.026 0.000 1.125 8 F CA 1.750 59.735 58.000 -0.024 0.000 1.202 8 F CB -0.772 38.215 39.000 -0.022 0.000 0.958 8 F HN 0.696 nan 8.300 nan 0.000 0.491 9 S N 0.165 115.964 115.700 0.164 0.000 2.378 9 S HA -0.279 4.191 4.470 0.000 0.000 0.221 9 S C 1.858 176.472 174.600 0.023 0.000 1.037 9 S CA 1.718 59.956 58.200 0.064 0.000 1.069 9 S CB -0.920 62.285 63.200 0.008 0.000 1.006 9 S HN 0.678 nan 8.310 nan 0.000 0.423 10 C N 0.529 119.824 119.300 -0.007 0.000 2.906 10 C HA 0.708 5.168 4.460 0.000 0.000 0.274 10 C C 1.897 176.885 174.990 -0.005 0.000 1.257 10 C CA -0.315 58.693 59.018 -0.016 0.000 1.695 10 C CB -0.711 27.003 27.740 -0.044 0.000 1.958 10 C HN 0.788 nan 8.230 nan 0.000 0.619 11 G N 1.197 110.004 108.800 0.011 0.000 2.220 11 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 11 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 11 G C 0.217 175.119 174.900 0.003 0.000 0.977 11 G CA 0.615 45.724 45.100 0.015 0.000 0.634 11 G HN 0.843 nan 8.290 nan 0.000 0.539 12 K N 1.448 121.841 120.400 -0.011 0.000 2.436 12 K HA 0.387 4.707 4.320 0.000 0.000 0.282 12 K C 1.420 178.012 176.600 -0.012 0.000 1.044 12 K CA 0.005 56.285 56.287 -0.013 0.000 1.028 12 K CB 0.404 32.892 32.500 -0.020 0.000 0.919 12 K HN 0.482 nan 8.250 nan 0.000 0.474 13 V N 2.771 122.684 119.914 -0.002 0.000 2.992 13 V HA -0.104 4.016 4.120 0.000 0.000 0.294 13 V C 0.859 176.953 176.094 -0.000 0.000 1.254 13 V CA 0.062 62.364 62.300 0.003 0.000 1.359 13 V CB 0.602 32.432 31.823 0.011 0.000 0.914 13 V HN 0.710 nan 8.190 nan 0.000 0.519 14 V N 2.109 122.025 119.914 0.004 0.000 3.777 14 V HA 0.192 4.313 4.120 0.000 0.000 0.285 14 V C 1.843 177.957 176.094 0.033 0.000 1.668 14 V CA 0.578 62.881 62.300 0.006 0.000 1.178 14 V CB 0.153 31.955 31.823 -0.035 0.000 0.962 14 V HN 1.047 nan 8.190 nan 0.000 0.411 15 G N 1.675 110.495 108.800 0.034 0.000 2.421 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 15 G C 1.064 176.019 174.900 0.092 0.000 1.171 15 G CA 1.551 46.682 45.100 0.051 0.000 0.775 15 G HN 0.663 nan 8.290 nan 0.000 0.543 16 D N 1.714 122.162 120.400 0.081 0.000 2.095 16 D HA -0.145 4.495 4.640 0.000 0.000 0.192 16 D C 1.883 178.262 176.300 0.132 0.000 0.990 16 D CA 1.151 55.206 54.000 0.093 0.000 0.836 16 D CB -0.874 39.965 40.800 0.064 0.000 0.979 16 D HN 0.219 nan 8.370 nan 0.000 0.447 17 K N -0.024 120.447 120.400 0.117 0.000 2.587 17 K HA -0.139 4.181 4.320 0.000 0.000 0.196 17 K C 1.483 178.219 176.600 0.227 0.000 1.046 17 K CA 0.673 57.042 56.287 0.136 0.000 0.930 17 K CB -0.582 31.978 32.500 0.100 0.000 0.771 17 K HN 0.485 nan 8.250 nan 0.000 0.492 18 W N 1.212 122.529 121.300 0.027 0.000 2.380 18 W HA -0.231 4.429 4.660 0.000 0.000 0.317 18 W C 1.394 177.963 176.519 0.083 0.000 1.196 18 W CA 1.286 58.650 57.345 0.031 0.000 1.307 18 W CB -0.039 29.424 29.460 0.005 0.000 1.157 18 W HN 0.159 nan 8.180 nan 0.000 0.483 19 E N 0.487 120.755 120.200 0.112 0.000 2.033 19 E HA -0.239 4.111 4.350 0.000 0.000 0.199 19 E C 2.295 178.832 176.600 -0.105 0.000 1.011 19 E CA 2.397 58.748 56.400 -0.081 0.000 0.815 19 E CB -0.513 29.207 29.700 0.034 0.000 0.755 19 E HN 0.108 nan 8.360 nan 0.000 0.451 20 S N 0.323 116.017 115.700 -0.008 0.000 2.404 20 S HA -0.289 4.181 4.470 0.000 0.000 0.230 20 S C 1.743 176.318 174.600 -0.041 0.000 1.046 20 S CA 1.815 60.009 58.200 -0.011 0.000 1.135 20 S CB -0.786 62.435 63.200 0.036 0.000 1.056 20 S HN 0.400 nan 8.310 nan 0.000 0.426 21 Y N 1.809 122.027 120.300 -0.136 0.000 2.062 21 Y HA -0.241 4.309 4.550 0.000 0.000 0.276 21 Y C 2.059 177.791 175.900 -0.280 0.000 1.189 21 Y CA 1.597 59.593 58.100 -0.173 0.000 1.130 21 Y CB -0.643 37.734 38.460 -0.138 0.000 0.959 21 Y HN 0.154 nan 8.280 nan 0.000 0.499 22 L N 0.980 121.940 121.223 -0.438 0.000 2.447 22 L HA -0.195 4.145 4.340 0.000 0.000 0.225 22 L C 1.514 178.146 176.870 -0.397 0.000 1.148 22 L CA 1.595 56.088 54.840 -0.578 0.000 0.808 22 L CB -0.975 40.657 42.059 -0.713 0.000 0.928 22 L HN 0.331 nan 8.230 nan 0.000 0.448 23 N N -1.379 117.143 118.700 -0.297 0.000 2.349 23 N HA 0.069 4.809 4.740 0.000 0.000 0.180 23 N C 1.369 176.755 175.510 -0.207 0.000 1.024 23 N CA 0.514 53.441 53.050 -0.205 0.000 0.869 23 N CB -0.097 38.308 38.487 -0.137 0.000 1.022 23 N HN 0.174 nan 8.380 nan 0.000 0.433 24 L N 0.847 121.940 121.223 -0.216 0.000 2.814 24 L HA -0.049 4.291 4.340 0.000 0.000 0.248 24 L C 1.182 177.898 176.870 -0.256 0.000 1.169 24 L CA 0.442 55.168 54.840 -0.191 0.000 0.872 24 L CB -0.441 41.526 42.059 -0.153 0.000 1.029 24 L HN 0.261 nan 8.230 nan 0.000 0.452 25 L N -1.409 119.624 121.223 -0.317 0.000 2.783 25 L HA -0.004 4.337 4.340 0.000 0.000 0.174 25 L C 2.371 179.118 176.870 -0.205 0.000 1.235 25 L CA 0.507 55.157 54.840 -0.317 0.000 0.862 25 L CB -0.293 41.492 42.059 -0.456 0.000 1.249 25 L HN 0.195 nan 8.230 nan 0.000 0.518 26 Q N 0.483 120.166 119.800 -0.195 0.000 2.016 26 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 26 Q C 1.768 177.704 176.000 -0.107 0.000 0.978 26 Q CA 1.903 57.625 55.803 -0.134 0.000 0.833 26 Q CB 0.238 28.901 28.738 -0.125 0.000 0.895 26 Q HN 0.385 nan 8.270 nan 0.000 0.427 27 E N 0.252 120.386 120.200 -0.110 0.000 2.002 27 E HA -0.151 4.199 4.350 0.000 0.000 0.196 27 E C 1.141 177.693 176.600 -0.079 0.000 0.974 27 E CA 1.152 57.502 56.400 -0.084 0.000 0.853 27 E CB 0.038 29.690 29.700 -0.080 0.000 0.808 27 E HN 0.276 nan 8.360 nan 0.000 0.492 28 D N 1.263 121.612 120.400 -0.084 0.000 2.429 28 D HA -0.116 4.524 4.640 0.000 0.000 0.230 28 D C -0.546 175.709 176.300 -0.074 0.000 1.005 28 D CA 0.708 54.665 54.000 -0.073 0.000 0.963 28 D CB -0.484 40.272 40.800 -0.073 0.000 0.872 28 D HN 0.283 nan 8.370 nan 0.000 0.524 29 E N -0.605 119.546 120.200 -0.083 0.000 2.103 29 E HA -0.234 4.116 4.350 0.000 0.000 0.186 29 E C -0.269 176.288 176.600 -0.073 0.000 1.392 29 E CA 0.023 56.377 56.400 -0.076 0.000 0.691 29 E CB -0.961 28.705 29.700 -0.057 0.000 1.068 29 E HN 0.466 nan 8.360 nan 0.000 0.328 30 L N 0.608 121.775 121.223 -0.093 0.000 2.347 30 L HA 0.407 4.747 4.340 0.000 0.000 0.268 30 L C 0.664 177.484 176.870 -0.083 0.000 1.019 30 L CA -1.027 53.766 54.840 -0.079 0.000 0.806 30 L CB 0.785 42.794 42.059 -0.083 0.000 1.339 30 L HN 0.152 nan 8.230 nan 0.000 0.463 31 D N -0.900 119.467 120.400 -0.055 0.000 2.181 31 D HA 0.133 4.773 4.640 0.000 0.000 0.248 31 D C 0.277 176.566 176.300 -0.018 0.000 1.020 31 D CA -0.462 53.516 54.000 -0.036 0.000 0.891 31 D CB 1.852 42.644 40.800 -0.014 0.000 1.187 31 D HN 0.418 nan 8.370 nan 0.000 0.443 32 E N 1.977 122.182 120.200 0.009 0.000 2.068 32 E HA -0.176 4.174 4.350 0.000 0.000 0.207 32 E C 2.151 178.820 176.600 0.115 0.000 1.032 32 E CA 2.203 58.664 56.400 0.102 0.000 0.839 32 E CB -0.833 28.955 29.700 0.146 0.000 0.758 32 E HN 0.783 nan 8.360 nan 0.000 0.457 33 G N -0.297 108.546 108.800 0.072 0.000 2.562 33 G HA2 -0.369 3.591 3.960 0.000 0.000 0.223 33 G HA3 -0.369 3.591 3.960 0.000 0.000 0.223 33 G C 1.674 176.608 174.900 0.057 0.000 1.102 33 G CA 2.098 47.234 45.100 0.060 0.000 0.742 33 G HN 0.496 nan 8.290 nan 0.000 0.587 34 T N -2.598 111.983 114.554 0.046 0.000 3.046 34 T HA 0.478 4.828 4.350 0.000 0.000 0.242 34 T C 2.593 177.322 174.700 0.048 0.000 1.018 34 T CA 1.199 63.321 62.100 0.036 0.000 1.131 34 T CB -0.300 68.576 68.868 0.014 0.000 0.904 34 T HN 0.380 nan 8.240 nan 0.000 0.459 35 A N 2.178 125.025 122.820 0.045 0.000 1.971 35 A HA -0.040 4.281 4.320 0.000 0.000 0.222 35 A C 2.346 180.020 177.584 0.149 0.000 1.182 35 A CA 1.859 53.926 52.037 0.051 0.000 0.649 35 A CB -1.149 17.825 19.000 -0.044 0.000 0.818 35 A HN 0.577 nan 8.150 nan 0.000 0.458 36 L N -1.075 120.256 121.223 0.180 0.000 1.988 36 L HA -0.136 4.204 4.340 0.000 0.000 0.207 36 L C 2.859 179.779 176.870 0.083 0.000 1.071 36 L CA 1.537 56.461 54.840 0.141 0.000 0.744 36 L CB -0.814 41.312 42.059 0.111 0.000 0.893 36 L HN 0.320 nan 8.230 nan 0.000 0.433 37 S N -0.314 115.425 115.700 0.066 0.000 2.387 37 S HA -0.256 4.214 4.470 0.000 0.000 0.230 37 S C 2.012 176.636 174.600 0.040 0.000 1.035 37 S CA 1.623 59.851 58.200 0.046 0.000 1.014 37 S CB -0.362 62.861 63.200 0.038 0.000 0.836 37 S HN 0.296 nan 8.310 nan 0.000 0.466 38 R N 1.202 121.727 120.500 0.042 0.000 2.083 38 R HA 0.018 4.359 4.340 0.000 0.000 0.237 38 R C 1.582 177.903 176.300 0.036 0.000 1.137 38 R CA 1.259 57.379 56.100 0.032 0.000 0.951 38 R CB -0.402 29.913 30.300 0.025 0.000 0.851 38 R HN 0.354 nan 8.270 nan 0.000 0.434 39 L N 0.087 121.342 121.223 0.054 0.000 2.675 39 L HA 0.206 4.546 4.340 0.000 0.000 0.239 39 L C 1.077 177.970 176.870 0.038 0.000 1.151 39 L CA 0.529 55.401 54.840 0.053 0.000 0.905 39 L CB 0.031 42.139 42.059 0.081 0.000 1.057 39 L HN 0.660 nan 8.230 nan 0.000 0.435 40 G N 0.239 109.059 108.800 0.032 0.000 2.148 40 G HA2 -0.288 3.673 3.960 0.000 0.000 0.254 40 G HA3 -0.288 3.673 3.960 0.000 0.000 0.254 40 G C 0.297 175.209 174.900 0.019 0.000 0.981 40 G CA -0.230 44.884 45.100 0.023 0.000 0.670 40 G HN 0.288 nan 8.290 nan 0.000 0.528 41 L N 0.758 121.995 121.223 0.025 0.000 2.387 41 L HA 0.255 4.595 4.340 0.000 0.000 0.267 41 L C 1.749 178.634 176.870 0.024 0.000 1.197 41 L CA -0.033 54.817 54.840 0.016 0.000 1.070 41 L CB 0.518 42.586 42.059 0.015 0.000 1.349 41 L HN 0.286 nan 8.230 nan 0.000 0.422 42 K N 3.221 123.631 120.400 0.018 0.000 1.964 42 K HA -0.052 4.268 4.320 0.000 0.000 0.218 42 K C 1.024 177.651 176.600 0.046 0.000 1.043 42 K CA 0.702 57.005 56.287 0.028 0.000 0.966 42 K CB 0.194 32.704 32.500 0.017 0.000 0.739 42 K HN 0.470 nan 8.250 nan 0.000 0.443 43 R N 1.232 121.741 120.500 0.016 0.000 2.441 43 R HA -0.020 4.320 4.340 0.000 0.000 0.284 43 R C 1.174 177.477 176.300 0.005 0.000 1.070 43 R CA -0.016 56.092 56.100 0.014 0.000 1.047 43 R CB -0.191 30.030 30.300 -0.132 0.000 1.016 43 R HN 0.534 nan 8.270 nan 0.000 0.477 44 Y N 0.523 120.822 120.300 -0.002 0.000 2.348 44 Y HA -0.310 4.240 4.550 0.000 0.000 0.285 44 Y C 2.254 178.145 175.900 -0.015 0.000 1.173 44 Y CA 0.977 59.073 58.100 -0.006 0.000 1.263 44 Y CB -1.260 37.201 38.460 0.001 0.000 0.974 44 Y HN 0.698 nan 8.280 nan 0.000 0.547 45 C N -0.351 118.808 119.300 -0.235 0.000 2.413 45 C HA -0.181 4.279 4.460 0.000 0.000 0.276 45 C C 2.498 177.432 174.990 -0.093 0.000 1.248 45 C CA 0.511 59.431 59.018 -0.163 0.000 1.742 45 C CB -1.637 25.964 27.740 -0.231 0.000 2.017 45 C HN 0.750 nan 8.230 nan 0.000 0.481 46 C N 0.186 119.435 119.300 -0.086 0.000 2.505 46 C HA 0.103 4.563 4.460 0.000 0.000 0.279 46 C C 3.013 177.969 174.990 -0.056 0.000 1.316 46 C CA 0.589 59.561 59.018 -0.077 0.000 1.720 46 C CB -1.295 26.411 27.740 -0.057 0.000 2.050 46 C HN 0.622 nan 8.230 nan 0.000 0.493 47 R N 1.758 122.253 120.500 -0.007 0.000 2.122 47 R HA -0.236 4.104 4.340 0.000 0.000 0.236 47 R C 2.365 178.664 176.300 -0.001 0.000 1.129 47 R CA 2.421 58.531 56.100 0.016 0.000 0.925 47 R CB -0.484 29.865 30.300 0.082 0.000 0.850 47 R HN 0.610 nan 8.270 nan 0.000 0.431 48 R N 0.418 120.939 120.500 0.034 0.000 2.185 48 R HA -0.190 4.151 4.340 0.000 0.000 0.247 48 R C 1.910 178.187 176.300 -0.039 0.000 1.159 48 R CA 1.952 58.065 56.100 0.023 0.000 0.988 48 R CB -0.644 29.694 30.300 0.062 0.000 0.871 48 R HN 0.173 nan 8.270 nan 0.000 0.458 49 M N 0.240 119.781 119.600 -0.099 0.000 2.067 49 M HA -0.004 4.476 4.480 0.000 0.000 0.260 49 M C 1.714 177.943 176.300 -0.119 0.000 1.069 49 M CA 1.612 56.802 55.300 -0.182 0.000 1.117 49 M CB -0.062 32.387 32.600 -0.250 0.000 1.334 49 M HN 0.207 nan 8.290 nan 0.000 0.407 50 I N -0.609 119.892 120.570 -0.115 0.000 2.277 50 I HA -0.135 4.035 4.170 0.000 0.000 0.243 50 I C 2.208 178.244 176.117 -0.134 0.000 1.094 50 I CA 0.809 62.024 61.300 -0.142 0.000 1.393 50 I CB -1.679 36.143 38.000 -0.296 0.000 1.078 50 I HN 0.317 nan 8.210 nan 0.000 0.417 51 L N 0.740 121.888 121.223 -0.125 0.000 2.351 51 L HA -0.163 4.177 4.340 0.000 0.000 0.220 51 L C 1.743 178.646 176.870 0.056 0.000 1.127 51 L CA 1.944 56.775 54.840 -0.015 0.000 0.786 51 L CB -0.945 41.128 42.059 0.023 0.000 0.914 51 L HN 0.176 nan 8.230 nan 0.000 0.443 52 T N -2.875 111.707 114.554 0.046 0.000 2.955 52 T HA 0.076 4.426 4.350 0.000 0.000 0.251 52 T C 0.471 175.242 174.700 0.117 0.000 1.002 52 T CA 0.067 62.212 62.100 0.074 0.000 0.970 52 T CB -0.366 68.530 68.868 0.046 0.000 1.091 52 T HN 0.558 nan 8.240 nan 0.000 0.495 53 H N 1.703 120.747 119.070 -0.044 0.000 3.094 53 H HA 0.233 4.789 4.556 0.000 0.000 0.320 53 H C -0.938 174.358 175.328 -0.053 0.000 1.000 53 H CA -0.086 55.898 56.048 -0.107 0.000 1.413 53 H CB 0.391 29.984 29.762 -0.282 0.000 1.405 53 H HN -0.061 nan 8.280 nan 0.000 0.586 54 V N 5.955 126.138 119.914 0.448 0.000 2.275 54 V HA -0.047 4.073 4.120 0.000 0.000 0.272 54 V C 0.141 176.461 176.094 0.377 0.000 1.028 54 V CA -0.509 61.982 62.300 0.319 0.000 0.810 54 V CB 0.823 32.735 31.823 0.149 0.000 1.043 54 V HN 0.865 nan 8.190 nan 0.000 0.453 55 D N 3.979 124.575 120.400 0.325 0.000 2.817 55 D HA 0.032 4.673 4.640 0.000 0.000 0.226 55 D C 1.443 177.866 176.300 0.204 0.000 1.080 55 D CA 0.412 54.604 54.000 0.319 0.000 1.114 55 D CB -0.040 40.796 40.800 0.060 0.000 1.159 55 D HN 0.545 nan 8.370 nan 0.000 0.449 56 L N 0.840 122.159 121.223 0.160 0.000 2.081 56 L HA -0.227 4.113 4.340 0.000 0.000 0.212 56 L C 2.466 179.387 176.870 0.085 0.000 1.080 56 L CA 0.786 55.636 54.840 0.017 0.000 0.754 56 L CB -0.545 41.490 42.059 -0.039 0.000 0.893 56 L HN 0.452 nan 8.230 nan 0.000 0.433 57 I N 0.028 120.847 120.570 0.416 0.000 2.182 57 I HA -0.399 3.771 4.170 0.000 0.000 0.248 57 I C 2.614 178.934 176.117 0.339 0.000 1.073 57 I CA 1.632 63.272 61.300 0.566 0.000 1.335 57 I CB -0.093 38.081 38.000 0.291 0.000 1.031 57 I HN 0.377 nan 8.210 nan 0.000 0.420 58 E N 0.966 121.289 120.200 0.204 0.000 2.097 58 E HA -0.290 4.060 4.350 0.000 0.000 0.196 58 E C 2.148 178.809 176.600 0.101 0.000 1.000 58 E CA 1.696 58.184 56.400 0.147 0.000 0.804 58 E CB -0.213 29.567 29.700 0.133 0.000 0.740 58 E HN 0.607 nan 8.360 nan 0.000 0.454 59 K N -0.587 119.826 120.400 0.022 0.000 2.217 59 K HA -0.052 4.268 4.320 0.000 0.000 0.202 59 K C 2.025 178.653 176.600 0.047 0.000 1.051 59 K CA 0.644 56.903 56.287 -0.047 0.000 0.952 59 K CB -0.142 32.264 32.500 -0.157 0.000 0.736 59 K HN 0.011 nan 8.250 nan 0.000 0.453 60 F N 1.085 121.147 119.950 0.187 0.000 2.084 60 F HA -0.116 4.411 4.527 0.000 0.000 0.296 60 F C 1.954 177.922 175.800 0.280 0.000 1.111 60 F CA 1.017 59.170 58.000 0.255 0.000 1.224 60 F CB -0.721 38.351 39.000 0.119 0.000 0.991 60 F HN -0.121 nan 8.300 nan 0.000 0.471 61 L N -0.229 121.215 121.223 0.369 0.000 2.103 61 L HA -0.285 4.055 4.340 0.000 0.000 0.215 61 L C 2.261 179.240 176.870 0.181 0.000 1.080 61 L CA 1.398 56.375 54.840 0.228 0.000 0.764 61 L CB -0.578 41.579 42.059 0.162 0.000 0.890 61 L HN 0.072 nan 8.230 nan 0.000 0.435 62 R N -1.265 119.312 120.500 0.129 0.000 2.362 62 R HA -0.117 4.223 4.340 0.000 0.000 0.204 62 R C 1.030 177.270 176.300 -0.100 0.000 1.088 62 R CA 0.305 56.401 56.100 -0.007 0.000 1.121 62 R CB 0.042 30.288 30.300 -0.091 0.000 0.954 62 R HN 0.307 nan 8.270 nan 0.000 0.478 63 Y N -1.559 118.782 120.300 0.068 0.000 2.612 63 Y HA 0.153 4.703 4.550 0.000 0.000 0.230 63 Y C 1.628 177.555 175.900 0.044 0.000 0.993 63 Y CA 0.759 58.894 58.100 0.058 0.000 1.082 63 Y CB 0.055 38.562 38.460 0.077 0.000 1.037 63 Y HN 0.059 nan 8.280 nan 0.000 0.471 64 N N -1.769 117.073 118.700 0.236 0.000 2.609 64 N HA 0.179 4.919 4.740 0.000 0.000 0.279 64 N C -2.304 173.259 175.510 0.090 0.000 1.502 64 N CA -0.040 53.086 53.050 0.128 0.000 1.538 64 N CB -0.729 37.827 38.487 0.114 0.000 0.778 64 N HN 0.229 nan 8.380 nan 0.000 1.193 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.048 0.000 0.000 65 P CB 0.000 31.722 31.700 0.037 0.000 0.000