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 1y1w_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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.475 55.300 0.291 0.000 0.988 1 M CB 0.000 32.779 32.600 0.299 0.000 1.302 2 I N 1.077 121.682 120.570 0.059 0.000 8.934 2 I HA -0.201 3.969 4.170 0.000 0.000 0.126 2 I C -0.141 175.658 176.117 -0.530 0.000 1.836 2 I CA 0.635 61.857 61.300 -0.131 0.000 2.081 2 I CB -0.617 37.323 38.000 -0.100 0.000 3.873 2 I HN 0.395 nan 8.210 nan 0.000 0.183 3 V N 7.856 127.503 119.914 -0.445 0.000 2.872 3 V HA 0.076 4.196 4.120 0.000 0.000 0.307 3 V C -1.770 174.048 176.094 -0.460 0.000 1.072 3 V CA -0.613 61.338 62.300 -0.582 0.000 1.148 3 V CB 0.682 32.290 31.823 -0.358 0.000 0.954 3 V HN 0.587 nan 8.190 nan 0.000 0.490 4 P HA 0.215 nan 4.420 nan 0.000 0.279 4 P C -0.557 176.576 177.300 -0.279 0.000 1.318 4 P CA -0.197 62.671 63.100 -0.386 0.000 0.819 4 P CB 0.477 31.863 31.700 -0.523 0.000 0.927 5 V N 5.883 125.681 119.914 -0.194 0.000 2.617 5 V HA -0.003 4.118 4.120 0.000 0.000 0.304 5 V C 0.805 176.809 176.094 -0.149 0.000 1.040 5 V CA -0.088 62.134 62.300 -0.130 0.000 1.149 5 V CB -0.885 30.888 31.823 -0.083 0.000 0.914 5 V HN 0.706 nan 8.190 nan 0.000 0.487 6 R N 1.529 121.956 120.500 -0.123 0.000 1.141 6 R HA -0.172 4.168 4.340 0.000 0.000 0.417 6 R C -0.095 176.083 176.300 -0.204 0.000 1.358 6 R CA 0.233 56.261 56.100 -0.120 0.000 1.340 6 R CB -1.298 28.959 30.300 -0.071 0.000 3.720 6 R HN 0.910 nan 8.270 nan 0.000 0.490 7 C N 4.629 123.833 119.300 -0.161 0.000 2.648 7 C HA 0.197 4.657 4.460 0.000 0.000 0.419 7 C C 1.960 176.894 174.990 -0.093 0.000 1.352 7 C CA -0.410 58.496 59.018 -0.187 0.000 1.816 7 C CB -0.849 26.834 27.740 -0.096 0.000 2.598 7 C HN 0.601 nan 8.230 nan 0.000 0.598 8 F N 3.589 123.510 119.950 -0.047 0.000 1.990 8 F HA -0.198 4.329 4.527 0.000 0.000 0.297 8 F C 2.700 178.471 175.800 -0.049 0.000 1.199 8 F CA 1.998 59.970 58.000 -0.047 0.000 1.184 8 F CB -0.901 38.071 39.000 -0.047 0.000 0.956 8 F HN 0.778 nan 8.300 nan 0.000 0.503 9 S N 0.574 116.383 115.700 0.182 0.000 2.427 9 S HA -0.393 4.077 4.470 0.000 0.000 0.231 9 S C 2.143 176.751 174.600 0.014 0.000 1.045 9 S CA 1.734 59.965 58.200 0.050 0.000 1.154 9 S CB -1.678 61.514 63.200 -0.012 0.000 1.093 9 S HN 0.711 nan 8.310 nan 0.000 0.422 10 C N 1.297 120.591 119.300 -0.009 0.000 2.476 10 C HA 0.522 4.982 4.460 0.000 0.000 0.278 10 C C 2.396 177.382 174.990 -0.006 0.000 1.274 10 C CA 0.488 59.495 59.018 -0.018 0.000 1.713 10 C CB -1.268 26.454 27.740 -0.031 0.000 2.039 10 C HN 1.255 nan 8.230 nan 0.000 0.484 11 G N 0.305 109.101 108.800 -0.008 0.000 2.184 11 G HA2 -0.150 3.810 3.960 0.000 0.000 0.206 11 G HA3 -0.150 3.810 3.960 0.000 0.000 0.206 11 G C 0.044 174.931 174.900 -0.021 0.000 0.995 11 G CA 0.221 45.316 45.100 -0.008 0.000 0.651 11 G HN 0.852 nan 8.290 nan 0.000 0.511 12 K N 1.477 121.862 120.400 -0.026 0.000 2.401 12 K HA 0.457 4.777 4.320 0.000 0.000 0.278 12 K C 1.202 177.782 176.600 -0.034 0.000 1.018 12 K CA -0.329 55.944 56.287 -0.023 0.000 0.981 12 K CB 0.639 33.129 32.500 -0.017 0.000 0.933 12 K HN 0.109 nan 8.250 nan 0.000 0.477 13 V N 4.095 123.995 119.914 -0.023 0.000 2.843 13 V HA -0.103 4.017 4.120 0.000 0.000 0.305 13 V C 0.897 176.974 176.094 -0.027 0.000 1.120 13 V CA 0.376 62.661 62.300 -0.025 0.000 1.254 13 V CB 0.924 32.741 31.823 -0.010 0.000 0.901 13 V HN 0.751 nan 8.190 nan 0.000 0.503 14 V N 2.082 121.973 119.914 -0.037 0.000 3.777 14 V HA 0.162 4.282 4.120 0.000 0.000 0.285 14 V C 1.710 177.794 176.094 -0.017 0.000 1.668 14 V CA 0.507 62.789 62.300 -0.030 0.000 1.178 14 V CB 0.179 31.958 31.823 -0.073 0.000 0.962 14 V HN 0.945 nan 8.190 nan 0.000 0.411 15 G N 1.451 110.236 108.800 -0.025 0.000 2.484 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 15 G C 1.001 175.932 174.900 0.051 0.000 1.130 15 G CA 1.398 46.489 45.100 -0.015 0.000 0.784 15 G HN 0.687 nan 8.290 nan 0.000 0.543 16 D N 1.048 121.486 120.400 0.064 0.000 2.201 16 D HA 0.001 4.641 4.640 0.000 0.000 0.209 16 D C 1.876 178.261 176.300 0.143 0.000 0.961 16 D CA 0.509 54.566 54.000 0.094 0.000 0.861 16 D CB -0.575 40.262 40.800 0.062 0.000 0.997 16 D HN 0.084 nan 8.370 nan 0.000 0.486 17 K N 0.284 120.764 120.400 0.133 0.000 2.589 17 K HA -0.073 4.247 4.320 0.000 0.000 0.195 17 K C 1.325 178.092 176.600 0.279 0.000 1.042 17 K CA 0.385 56.770 56.287 0.163 0.000 0.940 17 K CB -0.514 32.062 32.500 0.127 0.000 0.776 17 K HN 0.431 nan 8.250 nan 0.000 0.487 18 W N 1.792 123.132 121.300 0.066 0.000 2.233 18 W HA -0.323 4.337 4.660 0.000 0.000 0.321 18 W C 1.388 177.989 176.519 0.137 0.000 1.187 18 W CA 1.626 59.032 57.345 0.101 0.000 1.172 18 W CB -0.178 29.338 29.460 0.093 0.000 1.186 18 W HN 0.143 nan 8.180 nan 0.000 0.456 19 E N 0.449 120.713 120.200 0.105 0.000 2.136 19 E HA -0.280 4.071 4.350 0.000 0.000 0.202 19 E C 2.101 178.646 176.600 -0.092 0.000 1.019 19 E CA 2.129 58.464 56.400 -0.109 0.000 0.819 19 E CB -0.777 28.936 29.700 0.022 0.000 0.739 19 E HN 0.181 nan 8.360 nan 0.000 0.458 20 S N 0.576 116.286 115.700 0.016 0.000 2.359 20 S HA -0.247 4.223 4.470 0.000 0.000 0.223 20 S C 1.820 176.418 174.600 -0.004 0.000 1.039 20 S CA 1.730 59.940 58.200 0.017 0.000 1.042 20 S CB -0.546 62.692 63.200 0.065 0.000 0.915 20 S HN 0.429 nan 8.310 nan 0.000 0.439 21 Y N 1.849 122.091 120.300 -0.097 0.000 2.163 21 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 21 Y C 2.178 177.928 175.900 -0.249 0.000 1.136 21 Y CA 1.226 59.251 58.100 -0.124 0.000 1.147 21 Y CB -0.579 37.847 38.460 -0.056 0.000 0.987 21 Y HN 0.162 nan 8.280 nan 0.000 0.509 22 L N 1.397 122.398 121.223 -0.371 0.000 2.129 22 L HA -0.257 4.084 4.340 0.000 0.000 0.212 22 L C 1.838 178.455 176.870 -0.422 0.000 1.087 22 L CA 1.944 56.434 54.840 -0.584 0.000 0.757 22 L CB -1.085 40.494 42.059 -0.801 0.000 0.896 22 L HN 0.294 nan 8.230 nan 0.000 0.434 23 N N -0.533 117.988 118.700 -0.299 0.000 2.171 23 N HA -0.061 4.679 4.740 0.000 0.000 0.184 23 N C 1.659 177.041 175.510 -0.215 0.000 1.021 23 N CA 1.078 54.003 53.050 -0.209 0.000 0.854 23 N CB -0.244 38.162 38.487 -0.135 0.000 0.994 23 N HN 0.352 nan 8.380 nan 0.000 0.426 24 L N 0.576 121.653 121.223 -0.242 0.000 2.651 24 L HA -0.097 4.243 4.340 0.000 0.000 0.236 24 L C 1.518 178.228 176.870 -0.266 0.000 1.173 24 L CA 0.498 55.206 54.840 -0.220 0.000 0.843 24 L CB -0.364 41.572 42.059 -0.206 0.000 0.964 24 L HN 0.218 nan 8.230 nan 0.000 0.454 25 L N -1.566 119.466 121.223 -0.319 0.000 2.379 25 L HA -0.031 4.310 4.340 0.000 0.000 0.190 25 L C 2.468 179.228 176.870 -0.183 0.000 1.111 25 L CA 0.468 55.140 54.840 -0.280 0.000 0.820 25 L CB -0.442 41.402 42.059 -0.358 0.000 1.046 25 L HN 0.173 nan 8.230 nan 0.000 0.485 26 Q N 0.507 120.202 119.800 -0.175 0.000 1.990 26 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 26 Q C 1.862 177.801 176.000 -0.101 0.000 0.980 26 Q CA 1.695 57.424 55.803 -0.122 0.000 0.832 26 Q CB 0.191 28.861 28.738 -0.114 0.000 0.897 26 Q HN 0.416 nan 8.270 nan 0.000 0.427 27 E N 0.576 120.714 120.200 -0.103 0.000 2.004 27 E HA -0.140 4.210 4.350 0.000 0.000 0.194 27 E C 1.263 177.818 176.600 -0.076 0.000 0.981 27 E CA 1.168 57.520 56.400 -0.080 0.000 0.842 27 E CB -0.196 29.460 29.700 -0.073 0.000 0.796 27 E HN 0.366 nan 8.360 nan 0.000 0.477 28 D N 1.548 121.899 120.400 -0.081 0.000 2.389 28 D HA -0.033 4.607 4.640 0.000 0.000 0.250 28 D C -0.694 175.561 176.300 -0.075 0.000 1.136 28 D CA 0.381 54.339 54.000 -0.071 0.000 0.945 28 D CB -0.590 40.168 40.800 -0.069 0.000 0.890 28 D HN 0.161 nan 8.370 nan 0.000 0.525 29 E N 0.227 120.378 120.200 -0.082 0.000 0.936 29 E HA -0.222 4.129 4.350 0.000 0.000 0.278 29 E C -0.325 176.231 176.600 -0.072 0.000 0.848 29 E CA 0.286 56.639 56.400 -0.078 0.000 0.960 29 E CB -0.391 29.273 29.700 -0.059 0.000 0.813 29 E HN 0.463 nan 8.360 nan 0.000 0.302 30 L N 1.665 122.833 121.223 -0.091 0.000 2.230 30 L HA 0.431 4.771 4.340 0.000 0.000 0.255 30 L C -0.071 176.754 176.870 -0.075 0.000 1.039 30 L CA -1.196 53.599 54.840 -0.075 0.000 0.846 30 L CB 1.434 43.446 42.059 -0.079 0.000 1.419 30 L HN 0.304 nan 8.230 nan 0.000 0.435 31 D N -0.659 119.713 120.400 -0.046 0.000 2.217 31 D HA 0.204 4.844 4.640 0.000 0.000 0.243 31 D C 0.245 176.542 176.300 -0.004 0.000 1.054 31 D CA -0.459 53.525 54.000 -0.026 0.000 0.838 31 D CB 2.035 42.829 40.800 -0.010 0.000 1.162 31 D HN 0.420 nan 8.370 nan 0.000 0.472 32 E N 2.292 122.504 120.200 0.021 0.000 2.090 32 E HA -0.253 4.097 4.350 0.000 0.000 0.242 32 E C 2.148 178.821 176.600 0.121 0.000 0.988 32 E CA 2.488 58.956 56.400 0.112 0.000 0.921 32 E CB -1.086 28.701 29.700 0.145 0.000 0.848 32 E HN 0.771 nan 8.360 nan 0.000 0.553 33 G N -0.649 108.207 108.800 0.093 0.000 2.817 33 G HA2 -0.419 3.541 3.960 0.000 0.000 0.226 33 G HA3 -0.419 3.541 3.960 0.000 0.000 0.226 33 G C 1.645 176.584 174.900 0.066 0.000 1.115 33 G CA 2.283 47.427 45.100 0.073 0.000 0.750 33 G HN 0.363 nan 8.290 nan 0.000 0.637 34 T N 1.308 115.892 114.554 0.050 0.000 2.706 34 T HA 0.222 4.572 4.350 0.000 0.000 0.255 34 T C 2.838 177.569 174.700 0.053 0.000 1.048 34 T CA 1.767 63.889 62.100 0.037 0.000 1.153 34 T CB -0.745 68.132 68.868 0.015 0.000 0.865 34 T HN 0.528 nan 8.240 nan 0.000 0.414 35 A N 1.957 124.806 122.820 0.048 0.000 1.923 35 A HA -0.219 4.101 4.320 0.000 0.000 0.222 35 A C 2.282 179.951 177.584 0.142 0.000 1.258 35 A CA 1.931 54.003 52.037 0.057 0.000 0.670 35 A CB -1.355 17.640 19.000 -0.008 0.000 0.834 35 A HN 0.486 nan 8.150 nan 0.000 0.470 36 L N -1.017 120.321 121.223 0.192 0.000 1.943 36 L HA -0.225 4.115 4.340 0.000 0.000 0.215 36 L C 2.828 179.756 176.870 0.098 0.000 1.074 36 L CA 1.915 56.851 54.840 0.159 0.000 0.759 36 L CB -1.089 41.042 42.059 0.121 0.000 0.888 36 L HN 0.407 nan 8.230 nan 0.000 0.433 37 S N -0.727 115.018 115.700 0.075 0.000 2.421 37 S HA -0.305 4.165 4.470 0.000 0.000 0.239 37 S C 2.011 176.640 174.600 0.048 0.000 1.054 37 S CA 1.940 60.172 58.200 0.054 0.000 1.035 37 S CB -0.446 62.779 63.200 0.042 0.000 0.840 37 S HN 0.329 nan 8.310 nan 0.000 0.475 38 R N 0.512 121.043 120.500 0.051 0.000 2.127 38 R HA 0.156 4.496 4.340 0.000 0.000 0.217 38 R C 1.898 178.226 176.300 0.047 0.000 1.074 38 R CA 0.682 56.806 56.100 0.040 0.000 0.991 38 R CB -0.179 30.139 30.300 0.030 0.000 0.895 38 R HN 0.337 nan 8.270 nan 0.000 0.450 39 L N -0.539 120.726 121.223 0.070 0.000 2.465 39 L HA 0.116 4.456 4.340 0.000 0.000 0.224 39 L C 1.463 178.367 176.870 0.057 0.000 1.145 39 L CA 1.071 55.956 54.840 0.075 0.000 0.834 39 L CB 0.182 42.311 42.059 0.118 0.000 0.944 39 L HN 0.648 nan 8.230 nan 0.000 0.451 40 G N -0.660 108.170 108.800 0.050 0.000 2.238 40 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 40 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 40 G C 0.327 175.250 174.900 0.039 0.000 0.996 40 G CA -0.322 44.802 45.100 0.039 0.000 0.632 40 G HN 0.141 nan 8.290 nan 0.000 0.503 41 L N 1.663 122.912 121.223 0.043 0.000 2.565 41 L HA 0.293 4.633 4.340 0.000 0.000 0.275 41 L C 1.672 178.572 176.870 0.050 0.000 1.137 41 L CA 0.828 55.692 54.840 0.039 0.000 0.915 41 L CB 0.704 42.782 42.059 0.032 0.000 1.232 41 L HN 0.482 nan 8.230 nan 0.000 0.473 42 K N 5.172 125.603 120.400 0.051 0.000 2.262 42 K HA 0.103 4.423 4.320 0.000 0.000 0.200 42 K C 0.657 177.313 176.600 0.094 0.000 1.058 42 K CA -0.250 56.075 56.287 0.062 0.000 0.974 42 K CB 0.382 32.912 32.500 0.051 0.000 0.910 42 K HN 0.599 nan 8.250 nan 0.000 0.484 43 R N 1.132 121.696 120.500 0.106 0.000 2.368 43 R HA 0.122 4.462 4.340 0.000 0.000 0.302 43 R C 0.800 177.236 176.300 0.227 0.000 1.002 43 R CA -0.576 55.641 56.100 0.195 0.000 0.929 43 R CB 0.036 30.410 30.300 0.123 0.000 1.073 43 R HN 0.284 nan 8.270 nan 0.000 0.464 44 Y N 0.533 120.843 120.300 0.017 0.000 2.219 44 Y HA -0.359 4.191 4.550 0.000 0.000 0.283 44 Y C 2.142 178.054 175.900 0.020 0.000 1.191 44 Y CA 0.908 59.019 58.100 0.018 0.000 1.199 44 Y CB -1.171 37.301 38.460 0.021 0.000 0.972 44 Y HN 0.717 nan 8.280 nan 0.000 0.527 45 C N 1.562 120.752 119.300 -0.184 0.000 2.396 45 C HA -0.262 4.198 4.460 0.000 0.000 0.281 45 C C 2.501 177.464 174.990 -0.045 0.000 1.208 45 C CA 0.616 59.535 59.018 -0.166 0.000 1.754 45 C CB -1.734 25.875 27.740 -0.218 0.000 2.044 45 C HN 0.765 nan 8.230 nan 0.000 0.449 46 C N 0.488 119.766 119.300 -0.037 0.000 2.551 46 C HA 0.336 4.796 4.460 0.000 0.000 0.284 46 C C 2.492 177.475 174.990 -0.013 0.000 1.329 46 C CA -0.029 58.968 59.018 -0.035 0.000 1.683 46 C CB -2.266 25.454 27.740 -0.034 0.000 1.730 46 C HN 0.720 nan 8.230 nan 0.000 0.591 47 R N 1.807 122.322 120.500 0.025 0.000 2.062 47 R HA -0.004 4.336 4.340 0.000 0.000 0.218 47 R C 2.584 178.901 176.300 0.028 0.000 1.161 47 R CA 0.990 57.116 56.100 0.044 0.000 0.994 47 R CB -0.127 30.238 30.300 0.108 0.000 0.888 47 R HN 0.525 nan 8.270 nan 0.000 0.442 48 R N 0.296 120.831 120.500 0.059 0.000 2.117 48 R HA -0.155 4.185 4.340 0.000 0.000 0.243 48 R C 1.879 178.190 176.300 0.019 0.000 1.143 48 R CA 1.859 57.993 56.100 0.057 0.000 0.968 48 R CB -1.001 29.351 30.300 0.087 0.000 0.863 48 R HN 0.149 nan 8.270 nan 0.000 0.444 49 M N 0.456 120.047 119.600 -0.015 0.000 2.103 49 M HA -0.162 4.318 4.480 0.000 0.000 0.255 49 M C 1.652 177.910 176.300 -0.070 0.000 1.074 49 M CA 1.744 56.996 55.300 -0.080 0.000 1.090 49 M CB -0.206 32.303 32.600 -0.152 0.000 1.325 49 M HN 0.266 nan 8.290 nan 0.000 0.403 50 I N -1.097 119.428 120.570 -0.074 0.000 2.188 50 I HA -0.157 4.013 4.170 0.000 0.000 0.237 50 I C 2.196 178.264 176.117 -0.082 0.000 1.073 50 I CA 0.786 62.029 61.300 -0.095 0.000 1.359 50 I CB -1.827 36.031 38.000 -0.236 0.000 1.083 50 I HN 0.313 nan 8.210 nan 0.000 0.412 51 L N 0.696 121.855 121.223 -0.105 0.000 2.386 51 L HA -0.247 4.093 4.340 0.000 0.000 0.220 51 L C 1.896 178.793 176.870 0.045 0.000 1.115 51 L CA 2.047 56.874 54.840 -0.021 0.000 0.780 51 L CB -0.955 41.116 42.059 0.021 0.000 0.902 51 L HN 0.280 nan 8.230 nan 0.000 0.442 52 T N -3.074 111.507 114.554 0.045 0.000 3.085 52 T HA 0.033 4.383 4.350 0.000 0.000 0.241 52 T C 0.435 175.180 174.700 0.076 0.000 0.988 52 T CA 0.175 62.315 62.100 0.066 0.000 1.117 52 T CB -0.336 68.576 68.868 0.072 0.000 0.978 52 T HN 0.514 nan 8.240 nan 0.000 0.454 53 H N 2.573 121.619 119.070 -0.040 0.000 3.223 53 H HA 0.037 4.593 4.556 0.000 0.000 0.287 53 H C -0.974 174.312 175.328 -0.070 0.000 0.910 53 H CA 0.023 56.009 56.048 -0.103 0.000 1.406 53 H CB 0.151 29.754 29.762 -0.265 0.000 1.377 53 H HN 0.013 nan 8.280 nan 0.000 0.556 54 V N 6.150 126.059 119.914 -0.010 0.000 2.364 54 V HA -0.070 4.050 4.120 0.000 0.000 0.272 54 V C 0.597 176.594 176.094 -0.163 0.000 1.036 54 V CA -0.368 61.858 62.300 -0.123 0.000 0.880 54 V CB 1.102 32.936 31.823 0.019 0.000 0.991 54 V HN 0.812 nan 8.190 nan 0.000 0.460 55 D N 4.264 124.443 120.400 -0.367 0.000 2.911 55 D HA 0.075 4.716 4.640 0.000 0.000 0.233 55 D C 1.480 177.809 176.300 0.048 0.000 1.134 55 D CA 0.340 54.287 54.000 -0.088 0.000 1.011 55 D CB -0.118 40.694 40.800 0.020 0.000 1.174 55 D HN 0.558 nan 8.370 nan 0.000 0.440 56 L N 0.421 121.663 121.223 0.031 0.000 2.051 56 L HA -0.248 4.093 4.340 0.000 0.000 0.214 56 L C 2.481 179.228 176.870 -0.205 0.000 1.076 56 L CA 0.935 55.654 54.840 -0.201 0.000 0.758 56 L CB -0.708 41.151 42.059 -0.334 0.000 0.890 56 L HN 0.414 nan 8.230 nan 0.000 0.433 57 I N 0.070 120.791 120.570 0.251 0.000 2.161 57 I HA -0.419 3.752 4.170 0.000 0.000 0.246 57 I C 2.647 178.917 176.117 0.255 0.000 1.048 57 I CA 1.775 63.368 61.300 0.489 0.000 1.314 57 I CB -0.125 38.060 38.000 0.309 0.000 1.014 57 I HN 0.371 nan 8.210 nan 0.000 0.418 58 E N 1.228 121.506 120.200 0.130 0.000 2.070 58 E HA -0.260 4.090 4.350 0.000 0.000 0.197 58 E C 2.114 178.733 176.600 0.032 0.000 1.004 58 E CA 1.672 58.125 56.400 0.088 0.000 0.805 58 E CB -0.311 29.434 29.700 0.075 0.000 0.744 58 E HN 0.647 nan 8.360 nan 0.000 0.451 59 K N 0.040 120.398 120.400 -0.070 0.000 2.026 59 K HA -0.116 4.204 4.320 0.000 0.000 0.208 59 K C 2.265 178.854 176.600 -0.019 0.000 1.048 59 K CA 0.860 57.068 56.287 -0.132 0.000 0.929 59 K CB -0.666 31.680 32.500 -0.256 0.000 0.713 59 K HN 0.102 nan 8.250 nan 0.000 0.439 60 F N 1.905 121.948 119.950 0.155 0.000 2.087 60 F HA -0.180 4.348 4.527 0.000 0.000 0.299 60 F C 2.431 178.385 175.800 0.257 0.000 1.100 60 F CA 1.045 59.200 58.000 0.258 0.000 1.226 60 F CB -1.106 37.984 39.000 0.151 0.000 0.983 60 F HN -0.085 nan 8.300 nan 0.000 0.479 61 L N -0.618 120.801 121.223 0.326 0.000 2.127 61 L HA -0.212 4.128 4.340 0.000 0.000 0.211 61 L C 2.323 179.275 176.870 0.136 0.000 1.089 61 L CA 1.164 56.126 54.840 0.203 0.000 0.757 61 L CB -0.532 41.612 42.059 0.141 0.000 0.899 61 L HN 0.031 nan 8.230 nan 0.000 0.434 62 R N -1.232 119.296 120.500 0.046 0.000 2.369 62 R HA -0.102 4.239 4.340 0.000 0.000 0.200 62 R C 0.974 177.178 176.300 -0.161 0.000 1.046 62 R CA 0.312 56.364 56.100 -0.079 0.000 1.057 62 R CB 0.038 30.239 30.300 -0.165 0.000 0.888 62 R HN 0.287 nan 8.270 nan 0.000 0.474 63 Y N -1.475 118.865 120.300 0.068 0.000 3.173 63 Y HA 0.085 4.635 4.550 0.000 0.000 0.210 63 Y C 1.692 177.618 175.900 0.044 0.000 0.894 63 Y CA 0.666 58.801 58.100 0.058 0.000 0.986 63 Y CB -0.006 38.499 38.460 0.075 0.000 1.094 63 Y HN 0.010 nan 8.280 nan 0.000 0.463 64 N N -1.699 117.145 118.700 0.240 0.000 3.085 64 N HA 0.202 4.942 4.740 0.000 0.000 0.270 64 N C -2.320 173.245 175.510 0.092 0.000 1.319 64 N CA -0.095 53.032 53.050 0.129 0.000 1.379 64 N CB -0.751 37.803 38.487 0.110 0.000 0.903 64 N HN 0.320 nan 8.380 nan 0.000 1.080 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.128 63.100 0.046 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000