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 3i4n_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 0.000 176.414 176.300 0.191 0.000 1.140 1 M CA 0.000 55.465 55.300 0.276 0.000 0.988 1 M CB 0.000 32.742 32.600 0.237 0.000 1.302 2 I N -0.390 120.279 120.570 0.165 0.000 9.216 2 I HA -0.206 3.964 4.170 0.000 0.000 0.126 2 I C -0.212 175.530 176.117 -0.624 0.000 1.867 2 I CA 0.537 61.768 61.300 -0.115 0.000 2.042 2 I CB -0.602 37.339 38.000 -0.098 0.000 3.973 2 I HN 0.034 nan 8.210 nan 0.000 0.171 3 V N 5.268 124.759 119.914 -0.706 0.000 2.479 3 V HA 0.120 4.240 4.120 0.000 0.000 0.281 3 V C -1.857 173.949 176.094 -0.481 0.000 1.031 3 V CA -0.986 60.810 62.300 -0.841 0.000 1.038 3 V CB 0.421 31.959 31.823 -0.474 0.000 0.981 3 V HN 0.507 nan 8.190 nan 0.000 0.478 4 P HA 0.083 nan 4.420 nan 0.000 0.263 4 P C -0.101 177.148 177.300 -0.084 0.000 1.276 4 P CA -0.009 62.987 63.100 -0.173 0.000 0.986 4 P CB 0.108 31.709 31.700 -0.166 0.000 1.105 5 V N 6.361 126.248 119.914 -0.045 0.000 2.539 5 V HA -0.125 3.995 4.120 0.000 0.000 0.294 5 V C 0.903 177.016 176.094 0.031 0.000 0.994 5 V CA 0.376 62.669 62.300 -0.012 0.000 1.169 5 V CB -1.403 30.416 31.823 -0.006 0.000 0.898 5 V HN 0.716 nan 8.190 nan 0.000 0.471 6 R N 1.709 122.219 120.500 0.017 0.000 1.082 6 R HA -0.151 4.189 4.340 0.000 0.000 0.424 6 R C -0.008 176.337 176.300 0.074 0.000 1.359 6 R CA 0.198 56.320 56.100 0.037 0.000 1.252 6 R CB -1.213 29.116 30.300 0.048 0.000 3.555 6 R HN 0.849 nan 8.270 nan 0.000 0.502 7 C N 3.079 122.396 119.300 0.029 0.000 2.700 7 C HA 0.248 4.708 4.460 0.000 0.000 0.397 7 C C 1.982 177.112 174.990 0.233 0.000 1.301 7 C CA -0.300 58.715 59.018 -0.006 0.000 2.219 7 C CB -0.271 27.439 27.740 -0.049 0.000 2.699 7 C HN 0.640 nan 8.230 nan 0.000 0.669 8 F N 1.703 121.629 119.950 -0.040 0.000 2.179 8 F HA -0.041 4.486 4.527 0.000 0.000 0.292 8 F C 2.545 178.320 175.800 -0.042 0.000 1.089 8 F CA 0.797 58.774 58.000 -0.038 0.000 1.295 8 F CB -0.508 38.472 39.000 -0.034 0.000 1.041 8 F HN 0.655 nan 8.300 nan 0.000 0.487 9 S N 0.839 116.623 115.700 0.140 0.000 2.406 9 S HA -0.245 4.226 4.470 0.000 0.000 0.211 9 S C 2.015 176.628 174.600 0.021 0.000 1.045 9 S CA 1.611 59.834 58.200 0.039 0.000 1.058 9 S CB -0.894 62.281 63.200 -0.041 0.000 1.044 9 S HN 0.613 nan 8.310 nan 0.000 0.413 10 C N 0.866 120.165 119.300 -0.001 0.000 2.594 10 C HA 0.609 5.070 4.460 0.000 0.000 0.265 10 C C 2.102 177.101 174.990 0.014 0.000 1.351 10 C CA -0.348 58.668 59.018 -0.003 0.000 1.744 10 C CB -1.070 26.658 27.740 -0.020 0.000 1.890 10 C HN 0.834 nan 8.230 nan 0.000 0.551 11 G N 0.975 109.796 108.800 0.035 0.000 2.196 11 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 11 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 11 G C 0.278 175.193 174.900 0.025 0.000 0.975 11 G CA 0.674 45.801 45.100 0.045 0.000 0.648 11 G HN 0.892 nan 8.290 nan 0.000 0.538 12 K N 1.082 121.489 120.400 0.011 0.000 2.504 12 K HA 0.248 4.568 4.320 0.000 0.000 0.278 12 K C 1.154 177.759 176.600 0.008 0.000 1.025 12 K CA -0.027 56.264 56.287 0.007 0.000 1.093 12 K CB 0.220 32.721 32.500 0.001 0.000 0.873 12 K HN 0.208 nan 8.250 nan 0.000 0.483 13 V N 4.967 124.888 119.914 0.012 0.000 2.889 13 V HA -0.174 3.946 4.120 0.000 0.000 0.293 13 V C 0.852 176.953 176.094 0.012 0.000 1.273 13 V CA 0.801 63.109 62.300 0.014 0.000 1.365 13 V CB 0.396 32.229 31.823 0.016 0.000 0.837 13 V HN 0.740 nan 8.190 nan 0.000 0.492 14 V N 3.138 123.058 119.914 0.010 0.000 3.686 14 V HA 0.201 4.321 4.120 0.000 0.000 0.299 14 V C 1.582 177.686 176.094 0.017 0.000 1.607 14 V CA 0.459 62.765 62.300 0.009 0.000 1.172 14 V CB 0.384 32.193 31.823 -0.024 0.000 0.972 14 V HN 0.894 nan 8.190 nan 0.000 0.442 15 G N 1.040 109.849 108.800 0.014 0.000 2.712 15 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 15 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 15 G C 1.013 175.951 174.900 0.064 0.000 1.142 15 G CA 1.062 46.169 45.100 0.010 0.000 0.789 15 G HN 0.639 nan 8.290 nan 0.000 0.535 16 D N 1.226 121.673 120.400 0.078 0.000 2.290 16 D HA 0.003 4.643 4.640 0.000 0.000 0.224 16 D C 1.877 178.262 176.300 0.143 0.000 0.967 16 D CA 0.444 54.503 54.000 0.099 0.000 0.893 16 D CB -0.614 40.226 40.800 0.066 0.000 1.037 16 D HN -0.009 nan 8.370 nan 0.000 0.477 17 K N 0.688 121.162 120.400 0.123 0.000 2.318 17 K HA -0.160 4.160 4.320 0.000 0.000 0.204 17 K C 1.544 178.270 176.600 0.210 0.000 1.044 17 K CA 0.959 57.326 56.287 0.133 0.000 0.932 17 K CB -0.655 31.907 32.500 0.102 0.000 0.734 17 K HN 0.456 nan 8.250 nan 0.000 0.473 18 W N 1.845 123.178 121.300 0.054 0.000 2.248 18 W HA -0.359 4.301 4.660 0.000 0.000 0.328 18 W C 1.406 178.011 176.519 0.143 0.000 1.251 18 W CA 2.080 59.485 57.345 0.099 0.000 1.178 18 W CB -0.376 29.128 29.460 0.073 0.000 1.167 18 W HN 0.192 nan 8.180 nan 0.000 0.460 19 E N 0.222 120.457 120.200 0.058 0.000 2.169 19 E HA -0.263 4.087 4.350 0.000 0.000 0.202 19 E C 2.107 178.622 176.600 -0.141 0.000 1.016 19 E CA 2.087 58.414 56.400 -0.122 0.000 0.817 19 E CB -0.707 29.023 29.700 0.049 0.000 0.736 19 E HN 0.168 nan 8.360 nan 0.000 0.462 20 S N 0.072 115.749 115.700 -0.038 0.000 2.402 20 S HA -0.149 4.321 4.470 0.000 0.000 0.229 20 S C 1.618 176.186 174.600 -0.053 0.000 1.021 20 S CA 0.958 59.140 58.200 -0.030 0.000 0.974 20 S CB -0.248 62.966 63.200 0.022 0.000 0.800 20 S HN 0.381 nan 8.310 nan 0.000 0.484 21 Y N 1.812 121.995 120.300 -0.194 0.000 2.153 21 Y HA 0.024 4.574 4.550 0.000 0.000 0.289 21 Y C 1.899 177.611 175.900 -0.314 0.000 1.127 21 Y CA 0.903 58.873 58.100 -0.215 0.000 1.131 21 Y CB -0.629 37.710 38.460 -0.201 0.000 0.995 21 Y HN 0.079 nan 8.280 nan 0.000 0.505 22 L N 1.177 122.058 121.223 -0.570 0.000 2.189 22 L HA -0.251 4.089 4.340 0.000 0.000 0.214 22 L C 1.832 178.453 176.870 -0.416 0.000 1.097 22 L CA 1.903 56.370 54.840 -0.621 0.000 0.764 22 L CB -1.079 40.584 42.059 -0.661 0.000 0.900 22 L HN 0.325 nan 8.230 nan 0.000 0.436 23 N N -1.255 117.259 118.700 -0.311 0.000 2.251 23 N HA 0.007 4.748 4.740 0.000 0.000 0.181 23 N C 1.301 176.689 175.510 -0.203 0.000 1.019 23 N CA 0.404 53.330 53.050 -0.207 0.000 0.862 23 N CB -0.060 38.346 38.487 -0.136 0.000 0.992 23 N HN 0.213 nan 8.380 nan 0.000 0.429 24 L N 0.772 121.861 121.223 -0.223 0.000 2.885 24 L HA -0.039 4.301 4.340 0.000 0.000 0.258 24 L C 0.655 177.383 176.870 -0.237 0.000 1.146 24 L CA 0.361 55.090 54.840 -0.185 0.000 0.922 24 L CB -0.403 41.569 42.059 -0.144 0.000 1.138 24 L HN 0.295 nan 8.230 nan 0.000 0.431 25 L N -2.513 118.550 121.223 -0.267 0.000 3.358 25 L HA 0.016 4.356 4.340 0.000 0.000 0.169 25 L C 1.980 178.748 176.870 -0.171 0.000 1.158 25 L CA 0.039 54.730 54.840 -0.248 0.000 0.861 25 L CB -0.388 41.451 42.059 -0.366 0.000 1.597 25 L HN -0.039 nan 8.230 nan 0.000 0.580 26 Q N 0.634 120.330 119.800 -0.173 0.000 2.248 26 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 26 Q C 1.513 177.458 176.000 -0.093 0.000 0.984 26 Q CA 2.012 57.744 55.803 -0.117 0.000 0.875 26 Q CB 0.326 28.998 28.738 -0.109 0.000 0.910 26 Q HN 0.471 nan 8.270 nan 0.000 0.433 27 E N -0.609 119.531 120.200 -0.100 0.000 2.307 27 E HA -0.020 4.330 4.350 0.000 0.000 0.192 27 E C 0.954 177.511 176.600 -0.071 0.000 0.967 27 E CA 0.529 56.884 56.400 -0.075 0.000 1.042 27 E CB 0.223 29.882 29.700 -0.069 0.000 1.126 27 E HN 0.285 nan 8.360 nan 0.000 0.484 28 D N 1.848 122.201 120.400 -0.080 0.000 2.407 28 D HA -0.057 4.583 4.640 0.000 0.000 0.234 28 D C -0.606 175.652 176.300 -0.070 0.000 1.029 28 D CA 0.432 54.391 54.000 -0.068 0.000 0.937 28 D CB -0.338 40.419 40.800 -0.070 0.000 0.882 28 D HN 0.165 nan 8.370 nan 0.000 0.531 29 E N -0.052 120.101 120.200 -0.079 0.000 2.038 29 E HA -0.242 4.108 4.350 0.000 0.000 0.181 29 E C -0.176 176.384 176.600 -0.067 0.000 1.383 29 E CA -0.033 56.322 56.400 -0.073 0.000 0.677 29 E CB -0.867 28.801 29.700 -0.054 0.000 1.051 29 E HN 0.500 nan 8.360 nan 0.000 0.317 30 L N 0.630 121.803 121.223 -0.083 0.000 2.578 30 L HA 0.382 4.722 4.340 0.000 0.000 0.259 30 L C 0.721 177.553 176.870 -0.064 0.000 1.082 30 L CA -0.916 53.886 54.840 -0.064 0.000 0.843 30 L CB 0.647 42.669 42.059 -0.061 0.000 1.535 30 L HN 0.176 nan 8.230 nan 0.000 0.510 31 D N -1.303 119.075 120.400 -0.035 0.000 2.252 31 D HA 0.181 4.821 4.640 0.000 0.000 0.245 31 D C 0.145 176.455 176.300 0.016 0.000 1.009 31 D CA -0.482 53.509 54.000 -0.016 0.000 0.870 31 D CB 1.931 42.730 40.800 -0.001 0.000 1.251 31 D HN 0.345 nan 8.370 nan 0.000 0.460 32 E N 1.832 122.063 120.200 0.052 0.000 2.041 32 E HA -0.188 4.163 4.350 0.000 0.000 0.227 32 E C 2.146 178.836 176.600 0.150 0.000 1.039 32 E CA 2.286 58.786 56.400 0.166 0.000 0.904 32 E CB -1.122 28.682 29.700 0.173 0.000 0.808 32 E HN 0.780 nan 8.360 nan 0.000 0.510 33 G N -0.506 108.350 108.800 0.094 0.000 2.728 33 G HA2 -0.408 3.553 3.960 0.000 0.000 0.224 33 G HA3 -0.408 3.553 3.960 0.000 0.000 0.224 33 G C 1.727 176.665 174.900 0.063 0.000 1.139 33 G CA 2.214 47.353 45.100 0.066 0.000 0.761 33 G HN 0.360 nan 8.290 nan 0.000 0.621 34 T N 1.207 115.793 114.554 0.053 0.000 2.809 34 T HA 0.231 4.581 4.350 0.000 0.000 0.260 34 T C 2.848 177.583 174.700 0.058 0.000 1.039 34 T CA 1.451 63.575 62.100 0.041 0.000 1.141 34 T CB -0.483 68.397 68.868 0.020 0.000 0.869 34 T HN 0.482 nan 8.240 nan 0.000 0.437 35 A N 1.829 124.693 122.820 0.072 0.000 1.915 35 A HA -0.140 4.180 4.320 0.000 0.000 0.220 35 A C 2.273 179.955 177.584 0.164 0.000 1.198 35 A CA 1.606 53.699 52.037 0.094 0.000 0.647 35 A CB -1.081 17.960 19.000 0.069 0.000 0.825 35 A HN 0.500 nan 8.150 nan 0.000 0.456 36 L N -0.695 120.641 121.223 0.189 0.000 2.093 36 L HA -0.128 4.213 4.340 0.000 0.000 0.208 36 L C 2.745 179.658 176.870 0.072 0.000 1.085 36 L CA 1.384 56.296 54.840 0.119 0.000 0.755 36 L CB -0.540 41.558 42.059 0.065 0.000 0.904 36 L HN 0.336 nan 8.230 nan 0.000 0.435 37 S N -0.326 115.411 115.700 0.062 0.000 2.419 37 S HA -0.188 4.282 4.470 0.000 0.000 0.233 37 S C 2.031 176.654 174.600 0.039 0.000 1.016 37 S CA 1.192 59.417 58.200 0.043 0.000 0.974 37 S CB -0.232 62.988 63.200 0.034 0.000 0.786 37 S HN 0.361 nan 8.310 nan 0.000 0.492 38 R N 0.911 121.438 120.500 0.045 0.000 2.090 38 R HA 0.097 4.438 4.340 0.000 0.000 0.228 38 R C 1.245 177.569 176.300 0.040 0.000 1.110 38 R CA 0.910 57.032 56.100 0.036 0.000 0.973 38 R CB -0.219 30.099 30.300 0.031 0.000 0.869 38 R HN 0.277 nan 8.270 nan 0.000 0.440 39 L N 0.241 121.498 121.223 0.057 0.000 2.645 39 L HA 0.264 4.605 4.340 0.000 0.000 0.235 39 L C 1.288 178.182 176.870 0.041 0.000 1.150 39 L CA 0.849 55.722 54.840 0.055 0.000 0.911 39 L CB 0.536 42.643 42.059 0.080 0.000 1.077 39 L HN 0.576 nan 8.230 nan 0.000 0.438 40 G N -0.566 108.255 108.800 0.035 0.000 2.225 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 40 G C 0.445 175.361 174.900 0.027 0.000 0.988 40 G CA -0.103 45.014 45.100 0.028 0.000 0.625 40 G HN 0.232 nan 8.290 nan 0.000 0.527 41 L N 1.472 122.712 121.223 0.028 0.000 2.623 41 L HA 0.204 4.544 4.340 0.000 0.000 0.281 41 L C 1.607 178.496 176.870 0.033 0.000 1.150 41 L CA 0.279 55.133 54.840 0.022 0.000 0.965 41 L CB 0.342 42.408 42.059 0.011 0.000 1.303 41 L HN 0.272 nan 8.230 nan 0.000 0.467 42 K N 4.767 125.189 120.400 0.036 0.000 2.143 42 K HA 0.079 4.399 4.320 0.000 0.000 0.209 42 K C 0.769 177.417 176.600 0.081 0.000 1.042 42 K CA -0.302 56.014 56.287 0.049 0.000 1.000 42 K CB 0.159 32.685 32.500 0.043 0.000 1.134 42 K HN 0.584 nan 8.250 nan 0.000 0.456 43 R N 1.702 122.260 120.500 0.098 0.000 2.619 43 R HA -0.122 4.218 4.340 0.000 0.000 0.268 43 R C 1.283 177.710 176.300 0.210 0.000 0.990 43 R CA 0.565 56.781 56.100 0.194 0.000 1.092 43 R CB -0.462 29.904 30.300 0.111 0.000 0.935 43 R HN 0.661 nan 8.270 nan 0.000 0.415 44 Y N 0.795 121.090 120.300 -0.008 0.000 2.283 44 Y HA -0.321 4.229 4.550 0.000 0.000 0.285 44 Y C 2.408 178.293 175.900 -0.025 0.000 1.176 44 Y CA 0.678 58.769 58.100 -0.015 0.000 1.229 44 Y CB -1.157 37.298 38.460 -0.009 0.000 0.975 44 Y HN 0.739 nan 8.280 nan 0.000 0.537 45 C N 1.189 120.355 119.300 -0.224 0.000 2.367 45 C HA -0.301 4.160 4.460 0.000 0.000 0.276 45 C C 2.661 177.586 174.990 -0.108 0.000 1.195 45 C CA 0.730 59.623 59.018 -0.210 0.000 1.756 45 C CB -1.786 25.814 27.740 -0.233 0.000 2.046 45 C HN 0.781 nan 8.230 nan 0.000 0.453 46 C N 0.458 119.713 119.300 -0.076 0.000 2.446 46 C HA 0.084 4.544 4.460 0.000 0.000 0.279 46 C C 2.869 177.822 174.990 -0.061 0.000 1.366 46 C CA 0.554 59.529 59.018 -0.071 0.000 1.763 46 C CB -1.636 26.079 27.740 -0.042 0.000 1.929 46 C HN 0.638 nan 8.230 nan 0.000 0.509 47 R N 1.876 122.367 120.500 -0.016 0.000 2.075 47 R HA -0.149 4.191 4.340 0.000 0.000 0.230 47 R C 2.534 178.815 176.300 -0.031 0.000 1.140 47 R CA 2.148 58.244 56.100 -0.006 0.000 0.928 47 R CB -0.336 29.997 30.300 0.054 0.000 0.834 47 R HN 0.583 nan 8.270 nan 0.000 0.429 48 R N 0.469 120.967 120.500 -0.002 0.000 2.185 48 R HA -0.195 4.145 4.340 0.000 0.000 0.247 48 R C 1.852 178.110 176.300 -0.070 0.000 1.159 48 R CA 1.798 57.889 56.100 -0.014 0.000 0.988 48 R CB -0.860 29.446 30.300 0.010 0.000 0.871 48 R HN 0.171 nan 8.270 nan 0.000 0.458 49 M N 0.526 120.052 119.600 -0.124 0.000 2.115 49 M HA -0.074 4.406 4.480 0.000 0.000 0.258 49 M C 1.837 178.066 176.300 -0.117 0.000 1.071 49 M CA 1.742 56.923 55.300 -0.198 0.000 1.100 49 M CB -0.222 32.231 32.600 -0.245 0.000 1.292 49 M HN 0.194 nan 8.290 nan 0.000 0.415 50 I N -0.513 119.997 120.570 -0.101 0.000 2.193 50 I HA -0.202 3.968 4.170 0.000 0.000 0.240 50 I C 2.278 178.358 176.117 -0.062 0.000 1.084 50 I CA 0.996 62.254 61.300 -0.070 0.000 1.365 50 I CB -1.682 36.169 38.000 -0.249 0.000 1.064 50 I HN 0.345 nan 8.210 nan 0.000 0.410 51 L N 0.499 121.645 121.223 -0.128 0.000 2.450 51 L HA -0.180 4.160 4.340 0.000 0.000 0.225 51 L C 1.820 178.708 176.870 0.030 0.000 1.145 51 L CA 1.862 56.674 54.840 -0.046 0.000 0.801 51 L CB -0.819 41.227 42.059 -0.021 0.000 0.924 51 L HN 0.185 nan 8.230 nan 0.000 0.447 52 T N -2.916 111.653 114.554 0.026 0.000 3.028 52 T HA 0.063 4.413 4.350 0.000 0.000 0.250 52 T C 0.425 175.147 174.700 0.037 0.000 0.979 52 T CA -0.151 61.967 62.100 0.030 0.000 1.004 52 T CB -0.202 68.671 68.868 0.007 0.000 1.120 52 T HN 0.441 nan 8.240 nan 0.000 0.482 53 H N 2.198 121.243 119.070 -0.043 0.000 3.064 53 H HA 0.152 4.708 4.556 0.000 0.000 0.329 53 H C -1.090 174.214 175.328 -0.040 0.000 1.020 53 H CA 0.639 56.636 56.048 -0.086 0.000 1.402 53 H CB 0.322 29.958 29.762 -0.210 0.000 1.379 53 H HN -0.004 nan 8.280 nan 0.000 0.594 54 V N 6.077 125.517 119.914 -0.790 0.000 2.334 54 V HA -0.058 4.062 4.120 0.000 0.000 0.281 54 V C 0.448 175.994 176.094 -0.913 0.000 1.016 54 V CA -0.567 61.380 62.300 -0.589 0.000 0.832 54 V CB 1.139 32.830 31.823 -0.219 0.000 0.999 54 V HN 0.802 nan 8.190 nan 0.000 0.439 55 D N 4.177 124.151 120.400 -0.709 0.000 2.924 55 D HA 0.053 4.693 4.640 0.000 0.000 0.239 55 D C 1.501 177.798 176.300 -0.006 0.000 1.198 55 D CA 0.396 54.248 54.000 -0.246 0.000 0.958 55 D CB -0.158 40.665 40.800 0.039 0.000 1.169 55 D HN 0.568 nan 8.370 nan 0.000 0.438 56 L N 0.349 121.571 121.223 -0.002 0.000 2.064 56 L HA -0.278 4.062 4.340 0.000 0.000 0.216 56 L C 2.485 179.468 176.870 0.188 0.000 1.077 56 L CA 1.092 55.953 54.840 0.035 0.000 0.766 56 L CB -0.577 41.567 42.059 0.141 0.000 0.890 56 L HN 0.411 nan 8.230 nan 0.000 0.435 57 I N -0.177 120.675 120.570 0.470 0.000 2.191 57 I HA -0.430 3.740 4.170 0.000 0.000 0.248 57 I C 2.562 178.881 176.117 0.336 0.000 1.061 57 I CA 1.679 63.308 61.300 0.549 0.000 1.329 57 I CB -0.113 38.037 38.000 0.250 0.000 1.024 57 I HN 0.399 nan 8.210 nan 0.000 0.423 58 E N 1.127 121.436 120.200 0.181 0.000 2.070 58 E HA -0.273 4.077 4.350 0.000 0.000 0.197 58 E C 2.104 178.730 176.600 0.044 0.000 1.004 58 E CA 1.689 58.155 56.400 0.111 0.000 0.805 58 E CB -0.309 29.446 29.700 0.093 0.000 0.744 58 E HN 0.643 nan 8.360 nan 0.000 0.451 59 K N -0.505 119.865 120.400 -0.050 0.000 2.362 59 K HA -0.057 4.263 4.320 0.000 0.000 0.200 59 K C 2.008 178.508 176.600 -0.167 0.000 1.046 59 K CA 0.577 56.756 56.287 -0.179 0.000 0.952 59 K CB -0.097 32.242 32.500 -0.269 0.000 0.753 59 K HN 0.034 nan 8.250 nan 0.000 0.466 60 F N 1.026 121.048 119.950 0.121 0.000 2.094 60 F HA -0.017 4.510 4.527 0.000 0.000 0.291 60 F C 2.025 177.972 175.800 0.245 0.000 1.109 60 F CA 0.708 58.867 58.000 0.265 0.000 1.221 60 F CB -0.703 38.395 39.000 0.162 0.000 1.014 60 F HN -0.168 nan 8.300 nan 0.000 0.473 61 L N -0.174 121.249 121.223 0.333 0.000 2.151 61 L HA -0.260 4.080 4.340 0.000 0.000 0.215 61 L C 1.966 178.915 176.870 0.132 0.000 1.084 61 L CA 1.242 56.202 54.840 0.200 0.000 0.764 61 L CB -0.620 41.522 42.059 0.139 0.000 0.891 61 L HN 0.054 nan 8.230 nan 0.000 0.435 62 R N -1.059 119.463 120.500 0.036 0.000 2.858 62 R HA -0.065 4.275 4.340 0.000 0.000 0.228 62 R C 0.643 176.818 176.300 -0.209 0.000 1.471 62 R CA 0.196 56.235 56.100 -0.101 0.000 1.342 62 R CB 0.004 30.188 30.300 -0.193 0.000 1.152 62 R HN 0.362 nan 8.270 nan 0.000 0.521 63 Y N -1.971 118.364 120.300 0.058 0.000 2.837 63 Y HA 0.230 4.780 4.550 0.000 0.000 0.212 63 Y C 1.280 177.204 175.900 0.041 0.000 0.997 63 Y CA -0.018 58.113 58.100 0.051 0.000 1.530 63 Y CB 0.415 38.920 38.460 0.075 0.000 1.272 63 Y HN 0.129 nan 8.280 nan 0.000 0.480 64 N N -1.711 117.132 118.700 0.238 0.000 3.094 64 N HA 0.156 4.897 4.740 0.000 0.000 0.261 64 N C -2.465 173.100 175.510 0.091 0.000 1.458 64 N CA -0.094 53.036 53.050 0.132 0.000 1.205 64 N CB -0.588 37.972 38.487 0.122 0.000 2.851 64 N HN 0.148 nan 8.380 nan 0.000 0.910 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.126 63.100 0.043 0.000 0.000 65 P CB 0.000 31.718 31.700 0.030 0.000 0.000