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 2r92_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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.459 55.300 0.265 0.000 0.988 1 M CB 0.000 32.739 32.600 0.232 0.000 1.302 2 I N 0.317 120.935 120.570 0.080 0.000 8.979 2 I HA -0.217 3.953 4.170 0.000 0.000 0.126 2 I C -0.020 175.764 176.117 -0.556 0.000 1.836 2 I CA 0.614 61.843 61.300 -0.118 0.000 2.082 2 I CB -0.721 37.235 38.000 -0.074 0.000 3.879 2 I HN 0.112 nan 8.210 nan 0.000 0.183 3 V N 7.009 126.572 119.914 -0.585 0.000 2.843 3 V HA 0.117 4.237 4.120 0.000 0.000 0.305 3 V C -1.784 174.001 176.094 -0.515 0.000 1.065 3 V CA -0.824 60.994 62.300 -0.803 0.000 1.116 3 V CB 0.674 32.208 31.823 -0.481 0.000 0.968 3 V HN 0.581 nan 8.190 nan 0.000 0.487 4 P HA 0.183 nan 4.420 nan 0.000 0.276 4 P C -0.502 176.652 177.300 -0.244 0.000 1.264 4 P CA -0.120 62.773 63.100 -0.345 0.000 0.769 4 P CB 0.503 31.924 31.700 -0.465 0.000 0.840 5 V N 6.327 126.149 119.914 -0.153 0.000 2.585 5 V HA 0.086 4.206 4.120 0.000 0.000 0.296 5 V C 0.731 176.761 176.094 -0.108 0.000 1.035 5 V CA -0.029 62.211 62.300 -0.100 0.000 1.084 5 V CB -0.798 30.992 31.823 -0.055 0.000 0.953 5 V HN 0.705 nan 8.190 nan 0.000 0.483 6 R N 1.692 122.132 120.500 -0.100 0.000 1.098 6 R HA -0.169 4.171 4.340 0.000 0.000 0.420 6 R C -0.170 176.020 176.300 -0.184 0.000 1.363 6 R CA 0.249 56.290 56.100 -0.098 0.000 1.363 6 R CB -1.146 29.127 30.300 -0.045 0.000 3.756 6 R HN 0.876 nan 8.270 nan 0.000 0.493 7 C N 3.690 122.892 119.300 -0.163 0.000 2.601 7 C HA 0.356 4.817 4.460 0.000 0.000 0.409 7 C C 1.939 176.860 174.990 -0.115 0.000 1.293 7 C CA -0.551 58.325 59.018 -0.237 0.000 2.101 7 C CB -0.510 27.148 27.740 -0.137 0.000 2.639 7 C HN 0.591 nan 8.230 nan 0.000 0.592 8 F N 3.220 123.142 119.950 -0.047 0.000 1.982 8 F HA -0.149 4.378 4.527 0.000 0.000 0.296 8 F C 2.699 178.473 175.800 -0.045 0.000 1.199 8 F CA 1.715 59.687 58.000 -0.047 0.000 1.174 8 F CB -1.005 37.965 39.000 -0.051 0.000 0.963 8 F HN 0.720 nan 8.300 nan 0.000 0.495 9 S N 0.571 116.378 115.700 0.178 0.000 2.470 9 S HA -0.394 4.076 4.470 0.000 0.000 0.255 9 S C 2.123 176.741 174.600 0.030 0.000 1.058 9 S CA 1.998 60.233 58.200 0.059 0.000 1.310 9 S CB -1.343 61.855 63.200 -0.003 0.000 1.222 9 S HN 0.700 nan 8.310 nan 0.000 0.431 10 C N 0.817 120.123 119.300 0.009 0.000 2.466 10 C HA 0.502 4.962 4.460 0.000 0.000 0.278 10 C C 2.131 177.127 174.990 0.010 0.000 1.288 10 C CA 0.310 59.333 59.018 0.007 0.000 1.722 10 C CB -1.306 26.436 27.740 0.003 0.000 2.017 10 C HN 1.146 nan 8.230 nan 0.000 0.488 11 G N 0.558 109.360 108.800 0.004 0.000 2.138 11 G HA2 -0.173 3.788 3.960 0.000 0.000 0.193 11 G HA3 -0.173 3.788 3.960 0.000 0.000 0.193 11 G C -0.060 174.835 174.900 -0.010 0.000 0.998 11 G CA 0.246 45.348 45.100 0.003 0.000 0.668 11 G HN 0.885 nan 8.290 nan 0.000 0.516 12 K N 1.137 121.527 120.400 -0.017 0.000 2.298 12 K HA 0.520 4.840 4.320 0.000 0.000 0.280 12 K C 1.187 177.770 176.600 -0.027 0.000 1.032 12 K CA -0.541 55.737 56.287 -0.015 0.000 0.958 12 K CB 0.779 33.274 32.500 -0.008 0.000 0.978 12 K HN 0.078 nan 8.250 nan 0.000 0.472 13 V N 3.890 123.794 119.914 -0.018 0.000 2.953 13 V HA -0.093 4.028 4.120 0.000 0.000 0.304 13 V C 0.735 176.813 176.094 -0.026 0.000 1.138 13 V CA 0.384 62.672 62.300 -0.021 0.000 1.266 13 V CB 0.988 32.807 31.823 -0.006 0.000 0.923 13 V HN 0.729 nan 8.190 nan 0.000 0.505 14 V N 2.301 122.192 119.914 -0.038 0.000 3.908 14 V HA 0.194 4.314 4.120 0.000 0.000 0.348 14 V C 1.512 177.592 176.094 -0.023 0.000 1.625 14 V CA 0.474 62.753 62.300 -0.035 0.000 1.399 14 V CB 0.268 32.039 31.823 -0.087 0.000 1.032 14 V HN 0.956 nan 8.190 nan 0.000 0.467 15 G N 1.118 109.907 108.800 -0.019 0.000 2.623 15 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 15 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 15 G C 0.917 175.851 174.900 0.057 0.000 1.138 15 G CA 1.218 46.313 45.100 -0.008 0.000 0.794 15 G HN 0.672 nan 8.290 nan 0.000 0.535 16 D N 1.245 121.686 120.400 0.069 0.000 2.202 16 D HA 0.006 4.646 4.640 0.000 0.000 0.214 16 D C 1.919 178.305 176.300 0.144 0.000 0.967 16 D CA 0.496 54.553 54.000 0.095 0.000 0.871 16 D CB -0.526 40.312 40.800 0.063 0.000 1.020 16 D HN 0.054 nan 8.370 nan 0.000 0.474 17 K N 0.256 120.734 120.400 0.131 0.000 2.374 17 K HA -0.153 4.167 4.320 0.000 0.000 0.202 17 K C 1.470 178.234 176.600 0.273 0.000 1.044 17 K CA 0.908 57.292 56.287 0.162 0.000 0.933 17 K CB -0.465 32.114 32.500 0.130 0.000 0.745 17 K HN 0.436 nan 8.250 nan 0.000 0.474 18 W N 1.451 122.789 121.300 0.063 0.000 2.289 18 W HA -0.334 4.326 4.660 0.000 0.000 0.328 18 W C 1.601 178.204 176.519 0.138 0.000 1.241 18 W CA 1.631 59.038 57.345 0.103 0.000 1.221 18 W CB -0.244 29.274 29.460 0.097 0.000 1.175 18 W HN 0.161 nan 8.180 nan 0.000 0.457 19 E N 0.122 120.384 120.200 0.103 0.000 2.086 19 E HA -0.261 4.089 4.350 0.000 0.000 0.200 19 E C 2.182 178.720 176.600 -0.104 0.000 1.012 19 E CA 2.409 58.752 56.400 -0.095 0.000 0.812 19 E CB -0.500 29.216 29.700 0.027 0.000 0.743 19 E HN 0.173 nan 8.360 nan 0.000 0.453 20 S N 0.035 115.734 115.700 -0.002 0.000 2.370 20 S HA -0.217 4.253 4.470 0.000 0.000 0.226 20 S C 1.757 176.343 174.600 -0.023 0.000 1.033 20 S CA 1.429 59.627 58.200 -0.002 0.000 1.011 20 S CB -0.410 62.818 63.200 0.047 0.000 0.852 20 S HN 0.420 nan 8.310 nan 0.000 0.457 21 Y N 1.357 121.579 120.300 -0.129 0.000 2.314 21 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 21 Y C 1.959 177.683 175.900 -0.293 0.000 1.129 21 Y CA 0.713 58.721 58.100 -0.154 0.000 1.201 21 Y CB -0.210 38.208 38.460 -0.070 0.000 0.999 21 Y HN 0.153 nan 8.280 nan 0.000 0.541 22 L N 0.867 121.848 121.223 -0.404 0.000 2.291 22 L HA -0.071 4.269 4.340 0.000 0.000 0.214 22 L C 1.472 178.119 176.870 -0.372 0.000 1.120 22 L CA 1.518 56.032 54.840 -0.543 0.000 0.799 22 L CB -0.777 40.819 42.059 -0.772 0.000 0.925 22 L HN 0.218 nan 8.230 nan 0.000 0.446 23 N N -1.330 117.201 118.700 -0.281 0.000 2.395 23 N HA 0.044 4.784 4.740 0.000 0.000 0.175 23 N C 1.511 176.908 175.510 -0.188 0.000 1.029 23 N CA 0.550 53.484 53.050 -0.193 0.000 0.897 23 N CB 0.012 38.422 38.487 -0.129 0.000 0.991 23 N HN 0.274 nan 8.380 nan 0.000 0.441 24 L N 0.157 121.245 121.223 -0.224 0.000 2.622 24 L HA 0.014 4.354 4.340 0.000 0.000 0.233 24 L C 1.361 178.086 176.870 -0.241 0.000 1.156 24 L CA 0.448 55.168 54.840 -0.199 0.000 0.866 24 L CB -0.172 41.773 42.059 -0.189 0.000 0.980 24 L HN 0.243 nan 8.230 nan 0.000 0.448 25 L N -1.380 119.664 121.223 -0.300 0.000 2.356 25 L HA -0.027 4.314 4.340 0.000 0.000 0.193 25 L C 2.499 179.262 176.870 -0.179 0.000 1.087 25 L CA 0.559 55.235 54.840 -0.272 0.000 0.817 25 L CB -0.358 41.484 42.059 -0.362 0.000 1.035 25 L HN 0.201 nan 8.230 nan 0.000 0.482 26 Q N 0.319 120.018 119.800 -0.169 0.000 2.046 26 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 26 Q C 1.711 177.654 176.000 -0.095 0.000 0.975 26 Q CA 1.553 57.285 55.803 -0.118 0.000 0.836 26 Q CB 0.345 29.018 28.738 -0.109 0.000 0.896 26 Q HN 0.496 nan 8.270 nan 0.000 0.428 27 E N 0.329 120.470 120.200 -0.099 0.000 2.033 27 E HA -0.083 4.267 4.350 0.000 0.000 0.197 27 E C 1.247 177.803 176.600 -0.074 0.000 0.955 27 E CA 0.675 57.029 56.400 -0.076 0.000 0.855 27 E CB -0.052 29.607 29.700 -0.069 0.000 0.841 27 E HN 0.273 nan 8.360 nan 0.000 0.476 28 D N 1.623 121.975 120.400 -0.079 0.000 2.429 28 D HA -0.076 4.564 4.640 0.000 0.000 0.230 28 D C -0.679 175.577 176.300 -0.074 0.000 1.005 28 D CA 0.519 54.477 54.000 -0.070 0.000 0.963 28 D CB -0.445 40.312 40.800 -0.071 0.000 0.872 28 D HN 0.162 nan 8.370 nan 0.000 0.524 29 E N -0.061 120.090 120.200 -0.082 0.000 1.651 29 E HA -0.229 4.122 4.350 0.000 0.000 0.209 29 E C -0.456 176.099 176.600 -0.074 0.000 1.313 29 E CA 0.181 56.534 56.400 -0.078 0.000 0.660 29 E CB -0.602 29.063 29.700 -0.058 0.000 0.983 29 E HN 0.458 nan 8.360 nan 0.000 0.283 30 L N 1.692 122.858 121.223 -0.095 0.000 2.283 30 L HA 0.361 4.702 4.340 0.000 0.000 0.259 30 L C 0.085 176.906 176.870 -0.083 0.000 1.027 30 L CA -1.137 53.655 54.840 -0.081 0.000 0.828 30 L CB 1.422 43.430 42.059 -0.085 0.000 1.380 30 L HN 0.249 nan 8.230 nan 0.000 0.425 31 D N 0.145 120.513 120.400 -0.053 0.000 2.280 31 D HA 0.139 4.780 4.640 0.000 0.000 0.243 31 D C 0.438 176.726 176.300 -0.021 0.000 1.129 31 D CA -0.389 53.590 54.000 -0.035 0.000 0.848 31 D CB 1.810 42.600 40.800 -0.016 0.000 1.107 31 D HN 0.435 nan 8.370 nan 0.000 0.471 32 E N 2.521 122.715 120.200 -0.009 0.000 2.507 32 E HA -0.311 4.039 4.350 0.000 0.000 0.243 32 E C 2.132 178.790 176.600 0.097 0.000 0.925 32 E CA 2.752 59.192 56.400 0.067 0.000 1.067 32 E CB -1.113 28.658 29.700 0.119 0.000 1.075 32 E HN 0.770 nan 8.360 nan 0.000 0.528 33 G N -0.843 108.009 108.800 0.085 0.000 2.803 33 G HA2 -0.424 3.536 3.960 0.000 0.000 0.227 33 G HA3 -0.424 3.536 3.960 0.000 0.000 0.227 33 G C 1.645 176.582 174.900 0.061 0.000 1.129 33 G CA 2.407 47.550 45.100 0.072 0.000 0.755 33 G HN 0.392 nan 8.290 nan 0.000 0.634 34 T N 1.548 116.125 114.554 0.038 0.000 2.668 34 T HA 0.129 4.479 4.350 0.000 0.000 0.262 34 T C 2.831 177.553 174.700 0.036 0.000 1.045 34 T CA 1.951 64.066 62.100 0.024 0.000 1.152 34 T CB -0.713 68.157 68.868 0.002 0.000 0.864 34 T HN 0.543 nan 8.240 nan 0.000 0.419 35 A N 1.976 124.812 122.820 0.026 0.000 1.894 35 A HA -0.196 4.124 4.320 0.000 0.000 0.220 35 A C 2.333 179.989 177.584 0.120 0.000 1.237 35 A CA 1.924 53.978 52.037 0.029 0.000 0.660 35 A CB -1.297 17.659 19.000 -0.072 0.000 0.835 35 A HN 0.487 nan 8.150 nan 0.000 0.461 36 L N -0.716 120.621 121.223 0.190 0.000 1.971 36 L HA -0.248 4.092 4.340 0.000 0.000 0.215 36 L C 2.895 179.823 176.870 0.097 0.000 1.072 36 L CA 1.931 56.872 54.840 0.169 0.000 0.758 36 L CB -0.972 41.172 42.059 0.142 0.000 0.889 36 L HN 0.423 nan 8.230 nan 0.000 0.433 37 S N -0.627 115.116 115.700 0.072 0.000 2.400 37 S HA -0.305 4.165 4.470 0.000 0.000 0.234 37 S C 2.020 176.645 174.600 0.041 0.000 1.049 37 S CA 1.951 60.179 58.200 0.047 0.000 1.039 37 S CB -0.428 62.792 63.200 0.033 0.000 0.856 37 S HN 0.342 nan 8.310 nan 0.000 0.465 38 R N 0.775 121.301 120.500 0.042 0.000 2.073 38 R HA 0.101 4.441 4.340 0.000 0.000 0.229 38 R C 1.981 178.305 176.300 0.040 0.000 1.120 38 R CA 0.901 57.021 56.100 0.032 0.000 0.967 38 R CB -0.312 30.001 30.300 0.021 0.000 0.862 38 R HN 0.337 nan 8.270 nan 0.000 0.436 39 L N -0.490 120.770 121.223 0.061 0.000 2.450 39 L HA 0.020 4.361 4.340 0.000 0.000 0.224 39 L C 1.571 178.473 176.870 0.054 0.000 1.149 39 L CA 1.134 56.016 54.840 0.069 0.000 0.816 39 L CB 0.030 42.156 42.059 0.111 0.000 0.932 39 L HN 0.707 nan 8.230 nan 0.000 0.449 40 G N -0.858 107.970 108.800 0.047 0.000 2.313 40 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 40 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 40 G C 0.411 175.334 174.900 0.039 0.000 1.023 40 G CA -0.217 44.905 45.100 0.037 0.000 0.626 40 G HN 0.116 nan 8.290 nan 0.000 0.503 41 L N 2.004 123.254 121.223 0.045 0.000 2.921 41 L HA 0.071 4.411 4.340 0.000 0.000 0.299 41 L C 1.780 178.680 176.870 0.049 0.000 1.120 41 L CA 0.874 55.740 54.840 0.043 0.000 1.158 41 L CB 0.001 42.086 42.059 0.043 0.000 1.518 41 L HN 0.405 nan 8.230 nan 0.000 0.433 42 K N 4.045 124.473 120.400 0.047 0.000 1.992 42 K HA 0.005 4.325 4.320 0.000 0.000 0.210 42 K C 1.045 177.684 176.600 0.066 0.000 1.036 42 K CA 0.245 56.560 56.287 0.047 0.000 0.946 42 K CB 0.244 32.767 32.500 0.040 0.000 0.742 42 K HN 0.551 nan 8.250 nan 0.000 0.442 43 R N 1.436 121.997 120.500 0.101 0.000 2.490 43 R HA -0.001 4.339 4.340 0.000 0.000 0.278 43 R C 1.276 177.760 176.300 0.307 0.000 1.069 43 R CA -0.171 56.050 56.100 0.201 0.000 1.080 43 R CB -0.116 30.330 30.300 0.243 0.000 1.030 43 R HN 0.533 nan 8.270 nan 0.000 0.491 44 Y N 0.206 120.513 120.300 0.012 0.000 2.228 44 Y HA -0.342 4.208 4.550 0.000 0.000 0.285 44 Y C 2.188 178.093 175.900 0.009 0.000 1.178 44 Y CA 0.723 58.830 58.100 0.012 0.000 1.202 44 Y CB -1.177 37.293 38.460 0.016 0.000 0.974 44 Y HN 0.666 nan 8.280 nan 0.000 0.527 45 C N 1.547 120.812 119.300 -0.059 0.000 2.388 45 C HA -0.270 4.190 4.460 0.000 0.000 0.277 45 C C 2.706 177.666 174.990 -0.049 0.000 1.210 45 C CA 0.624 59.554 59.018 -0.147 0.000 1.743 45 C CB -1.845 25.805 27.740 -0.149 0.000 2.047 45 C HN 0.804 nan 8.230 nan 0.000 0.458 46 C N 0.096 119.387 119.300 -0.016 0.000 2.539 46 C HA 0.251 4.711 4.460 0.000 0.000 0.268 46 C C 2.728 177.703 174.990 -0.024 0.000 1.395 46 C CA 0.135 59.128 59.018 -0.041 0.000 1.757 46 C CB -1.741 25.981 27.740 -0.030 0.000 1.851 46 C HN 0.678 nan 8.230 nan 0.000 0.545 47 R N 2.142 122.659 120.500 0.029 0.000 2.064 47 R HA -0.124 4.216 4.340 0.000 0.000 0.228 47 R C 2.663 178.971 176.300 0.013 0.000 1.144 47 R CA 2.071 58.196 56.100 0.042 0.000 0.932 47 R CB -0.227 30.135 30.300 0.104 0.000 0.833 47 R HN 0.621 nan 8.270 nan 0.000 0.429 48 R N 0.212 120.734 120.500 0.037 0.000 2.153 48 R HA -0.215 4.125 4.340 0.000 0.000 0.252 48 R C 1.941 178.228 176.300 -0.021 0.000 1.158 48 R CA 2.082 58.197 56.100 0.025 0.000 0.975 48 R CB -0.989 29.334 30.300 0.038 0.000 0.871 48 R HN 0.184 nan 8.270 nan 0.000 0.450 49 M N 0.527 120.086 119.600 -0.069 0.000 2.151 49 M HA -0.170 4.310 4.480 0.000 0.000 0.256 49 M C 1.874 178.103 176.300 -0.119 0.000 1.072 49 M CA 1.816 57.027 55.300 -0.148 0.000 1.090 49 M CB -0.292 32.173 32.600 -0.225 0.000 1.294 49 M HN 0.260 nan 8.290 nan 0.000 0.415 50 I N -0.894 119.607 120.570 -0.116 0.000 2.233 50 I HA -0.185 3.985 4.170 0.000 0.000 0.243 50 I C 2.279 178.312 176.117 -0.140 0.000 1.093 50 I CA 0.899 62.119 61.300 -0.134 0.000 1.380 50 I CB -1.646 36.205 38.000 -0.248 0.000 1.067 50 I HN 0.346 nan 8.210 nan 0.000 0.413 51 L N 0.810 121.954 121.223 -0.132 0.000 2.129 51 L HA -0.215 4.125 4.340 0.000 0.000 0.212 51 L C 2.150 179.043 176.870 0.038 0.000 1.087 51 L CA 2.132 56.954 54.840 -0.029 0.000 0.757 51 L CB -0.995 41.080 42.059 0.028 0.000 0.896 51 L HN 0.199 nan 8.230 nan 0.000 0.434 52 T N -2.341 112.229 114.554 0.027 0.000 3.021 52 T HA -0.010 4.340 4.350 0.000 0.000 0.245 52 T C 0.632 175.362 174.700 0.049 0.000 1.028 52 T CA 0.172 62.299 62.100 0.045 0.000 1.139 52 T CB -0.424 68.471 68.868 0.046 0.000 0.884 52 T HN 0.528 nan 8.240 nan 0.000 0.457 53 H N 2.092 121.115 119.070 -0.078 0.000 3.195 53 H HA 0.069 4.625 4.556 0.000 0.000 0.302 53 H C -1.051 174.213 175.328 -0.105 0.000 0.950 53 H CA 0.087 56.047 56.048 -0.147 0.000 1.398 53 H CB 0.224 29.786 29.762 -0.333 0.000 1.377 53 H HN 0.000 nan 8.280 nan 0.000 0.572 54 V N 5.870 125.659 119.914 -0.209 0.000 2.347 54 V HA -0.048 4.072 4.120 0.000 0.000 0.280 54 V C 0.458 176.301 176.094 -0.419 0.000 1.021 54 V CA -0.492 61.637 62.300 -0.285 0.000 0.847 54 V CB 1.305 33.087 31.823 -0.068 0.000 0.990 54 V HN 0.814 nan 8.190 nan 0.000 0.444 55 D N 4.072 124.149 120.400 -0.538 0.000 2.977 55 D HA 0.165 4.805 4.640 0.000 0.000 0.241 55 D C 1.510 177.781 176.300 -0.050 0.000 1.206 55 D CA 0.209 54.078 54.000 -0.218 0.000 0.902 55 D CB -0.106 40.645 40.800 -0.082 0.000 1.131 55 D HN 0.557 nan 8.370 nan 0.000 0.447 56 L N 0.478 121.642 121.223 -0.098 0.000 2.030 56 L HA -0.300 4.040 4.340 0.000 0.000 0.222 56 L C 2.507 179.139 176.870 -0.397 0.000 1.082 56 L CA 1.237 55.872 54.840 -0.341 0.000 0.785 56 L CB -0.865 40.887 42.059 -0.512 0.000 0.895 56 L HN 0.418 nan 8.230 nan 0.000 0.439 57 I N -0.062 120.511 120.570 0.005 0.000 2.161 57 I HA -0.425 3.745 4.170 0.000 0.000 0.246 57 I C 2.639 178.865 176.117 0.182 0.000 1.048 57 I CA 1.815 63.328 61.300 0.355 0.000 1.314 57 I CB -0.179 37.999 38.000 0.297 0.000 1.014 57 I HN 0.406 nan 8.210 nan 0.000 0.418 58 E N 1.178 121.429 120.200 0.085 0.000 2.114 58 E HA -0.281 4.069 4.350 0.000 0.000 0.199 58 E C 2.132 178.758 176.600 0.043 0.000 1.008 58 E CA 1.930 58.376 56.400 0.077 0.000 0.810 58 E CB -0.251 29.489 29.700 0.068 0.000 0.739 58 E HN 0.678 nan 8.360 nan 0.000 0.456 59 K N -0.596 119.777 120.400 -0.045 0.000 2.167 59 K HA -0.037 4.283 4.320 0.000 0.000 0.203 59 K C 2.166 178.828 176.600 0.103 0.000 1.052 59 K CA 0.629 56.884 56.287 -0.053 0.000 0.956 59 K CB -0.180 32.235 32.500 -0.141 0.000 0.735 59 K HN 0.007 nan 8.250 nan 0.000 0.451 60 F N 1.724 121.786 119.950 0.187 0.000 2.075 60 F HA -0.147 4.380 4.527 0.000 0.000 0.297 60 F C 2.126 178.099 175.800 0.288 0.000 1.113 60 F CA 0.966 59.126 58.000 0.266 0.000 1.218 60 F CB -0.934 38.146 39.000 0.132 0.000 0.984 60 F HN -0.109 nan 8.300 nan 0.000 0.472 61 L N -0.415 121.028 121.223 0.368 0.000 2.089 61 L HA -0.257 4.083 4.340 0.000 0.000 0.213 61 L C 2.232 179.205 176.870 0.172 0.000 1.079 61 L CA 1.328 56.304 54.840 0.227 0.000 0.758 61 L CB -0.512 41.642 42.059 0.158 0.000 0.891 61 L HN 0.037 nan 8.230 nan 0.000 0.433 62 R N -1.310 119.254 120.500 0.106 0.000 2.389 62 R HA -0.102 4.238 4.340 0.000 0.000 0.210 62 R C 0.973 177.191 176.300 -0.136 0.000 1.157 62 R CA 0.239 56.321 56.100 -0.029 0.000 1.169 62 R CB 0.029 30.265 30.300 -0.106 0.000 1.004 62 R HN 0.325 nan 8.270 nan 0.000 0.482 63 Y N -1.642 118.701 120.300 0.072 0.000 2.504 63 Y HA 0.146 4.696 4.550 0.000 0.000 0.235 63 Y C 1.629 177.555 175.900 0.043 0.000 1.024 63 Y CA 0.752 58.888 58.100 0.060 0.000 1.161 63 Y CB 0.158 38.663 38.460 0.075 0.000 1.045 63 Y HN 0.085 nan 8.280 nan 0.000 0.480 64 N N -2.016 116.822 118.700 0.230 0.000 2.602 64 N HA 0.134 4.874 4.740 0.000 0.000 0.361 64 N C -2.366 173.196 175.510 0.087 0.000 1.005 64 N CA 0.063 53.188 53.050 0.125 0.000 1.784 64 N CB -0.692 37.863 38.487 0.113 0.000 0.718 64 N HN 0.209 nan 8.380 nan 0.000 1.682 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.125 63.100 0.042 0.000 0.000 65 P CB 0.000 31.718 31.700 0.030 0.000 0.000