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 1r9s_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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.421 55.300 0.201 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 I N 1.778 122.373 120.570 0.041 0.000 3.378 2 I HA -0.220 3.949 4.170 -0.002 0.000 0.126 2 I C -0.073 175.695 176.117 -0.582 0.000 0.955 2 I CA 0.984 62.184 61.300 -0.166 0.000 2.755 2 I CB -0.074 37.868 38.000 -0.096 0.000 1.039 2 I HN 0.426 nan 8.210 nan 0.000 0.345 3 V N 8.130 127.583 119.914 -0.769 0.000 2.475 3 V HA 0.012 4.131 4.120 -0.002 0.000 0.292 3 V C -1.702 174.104 176.094 -0.481 0.000 1.003 3 V CA -0.846 60.925 62.300 -0.882 0.000 1.120 3 V CB -0.163 31.374 31.823 -0.476 0.000 0.937 3 V HN 0.569 nan 8.190 nan 0.000 0.476 4 P HA 0.015 nan 4.420 nan 0.000 0.260 4 P C -0.252 176.904 177.300 -0.239 0.000 1.172 4 P CA 0.126 63.032 63.100 -0.323 0.000 0.760 4 P CB 0.222 31.648 31.700 -0.458 0.000 0.773 5 V N 6.236 126.056 119.914 -0.158 0.000 2.479 5 V HA 0.138 4.257 4.120 -0.002 0.000 0.281 5 V C 0.794 176.815 176.094 -0.122 0.000 1.031 5 V CA -0.017 62.219 62.300 -0.107 0.000 1.038 5 V CB -0.951 30.834 31.823 -0.062 0.000 0.981 5 V HN 0.672 nan 8.190 nan 0.000 0.478 6 R N 1.678 122.107 120.500 -0.118 0.000 1.041 6 R HA -0.155 4.183 4.340 -0.002 0.000 0.426 6 R C -0.144 176.029 176.300 -0.212 0.000 1.363 6 R CA 0.391 56.419 56.100 -0.119 0.000 1.277 6 R CB -0.888 29.372 30.300 -0.067 0.000 3.597 6 R HN 1.008 nan 8.270 nan 0.000 0.505 7 C N 5.154 124.345 119.300 -0.182 0.000 2.482 7 C HA 0.320 4.778 4.460 -0.002 0.000 0.378 7 C C 1.971 176.882 174.990 -0.132 0.000 1.284 7 C CA -0.474 58.400 59.018 -0.240 0.000 1.826 7 C CB -1.110 26.552 27.740 -0.130 0.000 2.473 7 C HN 0.650 nan 8.230 nan 0.000 0.562 8 F N 3.594 123.538 119.950 -0.010 0.000 2.050 8 F HA -0.276 4.250 4.527 -0.003 0.000 0.294 8 F C 2.732 178.531 175.800 -0.003 0.000 1.113 8 F CA 2.120 60.116 58.000 -0.006 0.000 1.225 8 F CB -0.908 38.092 39.000 -0.000 0.000 0.953 8 F HN 0.708 nan 8.300 nan 0.000 0.501 9 S N 0.007 115.831 115.700 0.207 0.000 2.444 9 S HA -0.315 4.154 4.470 -0.002 0.000 0.225 9 S C 2.025 176.656 174.600 0.052 0.000 1.042 9 S CA 1.893 60.160 58.200 0.111 0.000 1.132 9 S CB -0.996 62.255 63.200 0.087 0.000 1.099 9 S HN 0.673 nan 8.310 nan 0.000 0.417 10 C N -0.258 119.051 119.300 0.016 0.000 2.674 10 C HA 0.679 5.138 4.460 -0.002 0.000 0.276 10 C C 1.913 176.898 174.990 -0.008 0.000 1.300 10 C CA 0.014 59.029 59.018 -0.005 0.000 1.732 10 C CB -0.481 27.241 27.740 -0.030 0.000 2.076 10 C HN 0.860 nan 8.230 nan 0.000 0.548 11 G N 0.700 109.491 108.800 -0.014 0.000 2.176 11 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.232 11 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.232 11 G C 0.026 174.908 174.900 -0.030 0.000 0.986 11 G CA 0.210 45.300 45.100 -0.018 0.000 0.643 11 G HN 0.728 nan 8.290 nan 0.000 0.522 12 K N 1.612 121.989 120.400 -0.038 0.000 2.402 12 K HA 0.404 4.723 4.320 -0.002 0.000 0.285 12 K C 1.063 177.636 176.600 -0.045 0.000 1.054 12 K CA -0.353 55.912 56.287 -0.036 0.000 1.001 12 K CB 0.433 32.911 32.500 -0.036 0.000 0.946 12 K HN 0.094 nan 8.250 nan 0.000 0.473 13 V N 5.192 125.085 119.914 -0.035 0.000 2.726 13 V HA -0.130 3.989 4.120 -0.002 0.000 0.304 13 V C 1.101 177.171 176.094 -0.040 0.000 1.115 13 V CA 0.477 62.755 62.300 -0.038 0.000 1.264 13 V CB 0.941 32.751 31.823 -0.021 0.000 0.867 13 V HN 0.699 nan 8.190 nan 0.000 0.498 14 V N 3.375 123.256 119.914 -0.056 0.000 3.408 14 V HA 0.169 4.287 4.120 -0.002 0.000 0.263 14 V C 2.047 178.130 176.094 -0.018 0.000 1.503 14 V CA 0.827 63.100 62.300 -0.044 0.000 1.046 14 V CB 0.355 32.127 31.823 -0.085 0.000 0.851 14 V HN 0.945 nan 8.190 nan 0.000 0.435 15 G N 1.477 110.251 108.800 -0.042 0.000 2.535 15 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 15 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 15 G C 0.849 175.772 174.900 0.038 0.000 1.122 15 G CA 1.163 46.248 45.100 -0.024 0.000 0.769 15 G HN 0.691 nan 8.290 nan 0.000 0.549 16 D N -0.653 119.770 120.400 0.038 0.000 2.491 16 D HA 0.144 4.782 4.640 -0.002 0.000 0.228 16 D C 1.028 177.372 176.300 0.074 0.000 1.183 16 D CA -0.186 53.846 54.000 0.054 0.000 0.827 16 D CB 0.101 40.919 40.800 0.030 0.000 0.989 16 D HN 0.266 nan 8.370 nan 0.000 0.494 17 K N -0.916 119.550 120.400 0.111 0.000 2.553 17 K HA 0.094 4.412 4.320 -0.002 0.000 0.205 17 K C 0.947 177.655 176.600 0.180 0.000 1.168 17 K CA -0.606 55.750 56.287 0.115 0.000 1.043 17 K CB 0.544 33.091 32.500 0.080 0.000 0.967 17 K HN 0.069 nan 8.250 nan 0.000 0.585 18 W N 2.802 124.129 121.300 0.045 0.000 2.380 18 W HA -0.132 4.527 4.660 -0.001 0.000 0.317 18 W C 1.136 177.744 176.519 0.148 0.000 1.196 18 W CA 1.743 59.143 57.345 0.091 0.000 1.307 18 W CB 0.232 29.733 29.460 0.069 0.000 1.157 18 W HN 0.081 nan 8.180 nan 0.000 0.483 19 E N 0.354 120.641 120.200 0.144 0.000 2.058 19 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 19 E C 2.212 178.783 176.600 -0.047 0.000 0.997 19 E CA 1.903 58.317 56.400 0.022 0.000 0.801 19 E CB -0.528 29.230 29.700 0.098 0.000 0.746 19 E HN 0.144 nan 8.360 nan 0.000 0.450 20 S N 0.838 116.542 115.700 0.006 0.000 2.359 20 S HA -0.244 4.224 4.470 -0.002 0.000 0.223 20 S C 1.793 176.363 174.600 -0.051 0.000 1.039 20 S CA 1.621 59.816 58.200 -0.009 0.000 1.042 20 S CB -0.643 62.574 63.200 0.027 0.000 0.915 20 S HN 0.367 nan 8.310 nan 0.000 0.439 21 Y N 1.933 122.121 120.300 -0.187 0.000 2.081 21 Y HA -0.228 4.321 4.550 -0.002 0.000 0.280 21 Y C 2.132 177.838 175.900 -0.323 0.000 1.163 21 Y CA 1.457 59.404 58.100 -0.255 0.000 1.135 21 Y CB -0.724 37.534 38.460 -0.337 0.000 0.970 21 Y HN 0.097 nan 8.280 nan 0.000 0.498 22 L N 1.095 122.073 121.223 -0.409 0.000 1.990 22 L HA -0.313 4.026 4.340 -0.002 0.000 0.213 22 L C 2.272 178.960 176.870 -0.304 0.000 1.072 22 L CA 2.037 56.623 54.840 -0.423 0.000 0.755 22 L CB -1.242 40.604 42.059 -0.355 0.000 0.889 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 N N -0.402 118.173 118.700 -0.208 0.000 2.036 23 N HA -0.200 4.539 4.740 -0.002 0.000 0.195 23 N C 1.928 177.333 175.510 -0.175 0.000 1.037 23 N CA 1.566 54.528 53.050 -0.147 0.000 0.855 23 N CB -0.485 37.946 38.487 -0.094 0.000 1.033 23 N HN 0.311 nan 8.380 nan 0.000 0.423 24 L N 0.936 122.036 121.223 -0.204 0.000 2.197 24 L HA -0.206 4.133 4.340 -0.002 0.000 0.215 24 L C 2.180 178.903 176.870 -0.245 0.000 1.095 24 L CA 0.868 55.585 54.840 -0.205 0.000 0.764 24 L CB -0.442 41.487 42.059 -0.217 0.000 0.897 24 L HN 0.190 nan 8.230 nan 0.000 0.436 25 L N -1.261 119.763 121.223 -0.333 0.000 2.056 25 L HA -0.158 4.181 4.340 -0.002 0.000 0.202 25 L C 2.617 179.379 176.870 -0.181 0.000 1.086 25 L CA 1.026 55.689 54.840 -0.294 0.000 0.758 25 L CB -0.826 41.005 42.059 -0.380 0.000 0.912 25 L HN 0.266 nan 8.230 nan 0.000 0.446 26 Q N 0.436 120.139 119.800 -0.161 0.000 1.956 26 Q HA -0.258 4.081 4.340 -0.002 0.000 0.208 26 Q C 2.061 178.010 176.000 -0.084 0.000 0.998 26 Q CA 2.183 57.923 55.803 -0.105 0.000 0.855 26 Q CB -0.005 28.680 28.738 -0.089 0.000 0.928 26 Q HN 0.453 nan 8.270 nan 0.000 0.418 27 E N 0.093 120.243 120.200 -0.083 0.000 2.030 27 E HA -0.117 4.231 4.350 -0.002 0.000 0.189 27 E C 1.655 178.216 176.600 -0.065 0.000 0.974 27 E CA 1.107 57.469 56.400 -0.064 0.000 0.807 27 E CB -0.090 29.577 29.700 -0.054 0.000 0.771 27 E HN 0.441 nan 8.360 nan 0.000 0.451 28 D N 1.180 121.534 120.400 -0.077 0.000 2.411 28 D HA -0.084 4.554 4.640 -0.002 0.000 0.226 28 D C -0.457 175.801 176.300 -0.071 0.000 0.988 28 D CA 0.445 54.402 54.000 -0.070 0.000 0.938 28 D CB -0.213 40.540 40.800 -0.079 0.000 0.883 28 D HN 0.159 nan 8.370 nan 0.000 0.525 29 E N -0.239 119.915 120.200 -0.078 0.000 2.160 29 E HA -0.235 4.114 4.350 -0.002 0.000 0.180 29 E C -0.412 176.145 176.600 -0.072 0.000 1.452 29 E CA 0.143 56.500 56.400 -0.071 0.000 0.683 29 E CB -1.233 28.436 29.700 -0.052 0.000 1.072 29 E HN 0.476 nan 8.360 nan 0.000 0.332 30 L N 1.112 122.278 121.223 -0.095 0.000 2.286 30 L HA 0.371 4.709 4.340 -0.002 0.000 0.265 30 L C 0.640 177.452 176.870 -0.097 0.000 1.012 30 L CA -1.097 53.689 54.840 -0.089 0.000 0.818 30 L CB 1.187 43.186 42.059 -0.101 0.000 1.337 30 L HN 0.144 nan 8.230 nan 0.000 0.438 31 D N -0.083 120.275 120.400 -0.069 0.000 2.210 31 D HA 0.085 4.724 4.640 -0.002 0.000 0.249 31 D C 0.344 176.612 176.300 -0.053 0.000 1.078 31 D CA -0.436 53.532 54.000 -0.053 0.000 0.875 31 D CB 1.743 42.528 40.800 -0.025 0.000 1.175 31 D HN 0.443 nan 8.370 nan 0.000 0.440 32 E N 2.018 122.193 120.200 -0.042 0.000 2.200 32 E HA -0.247 4.102 4.350 -0.002 0.000 0.211 32 E C 2.049 178.698 176.600 0.081 0.000 1.048 32 E CA 2.079 58.493 56.400 0.023 0.000 0.851 32 E CB -0.653 29.113 29.700 0.110 0.000 0.747 32 E HN 0.777 nan 8.360 nan 0.000 0.462 33 G N -0.209 108.622 108.800 0.051 0.000 2.459 33 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 33 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 33 G C 1.706 176.634 174.900 0.047 0.000 1.183 33 G CA 1.518 46.651 45.100 0.055 0.000 0.776 33 G HN 0.325 nan 8.290 nan 0.000 0.552 34 T N 1.624 116.188 114.554 0.018 0.000 2.770 34 T HA 0.140 4.489 4.350 -0.002 0.000 0.263 34 T C 2.839 177.545 174.700 0.008 0.000 1.039 34 T CA 1.344 63.450 62.100 0.009 0.000 1.142 34 T CB -0.480 68.383 68.868 -0.009 0.000 0.868 34 T HN 0.381 nan 8.240 nan 0.000 0.435 35 A N 1.770 124.576 122.820 -0.022 0.000 1.915 35 A HA -0.165 4.153 4.320 -0.002 0.000 0.220 35 A C 2.278 179.901 177.584 0.066 0.000 1.198 35 A CA 1.633 53.639 52.037 -0.052 0.000 0.647 35 A CB -1.128 17.733 19.000 -0.232 0.000 0.825 35 A HN 0.482 nan 8.150 nan 0.000 0.456 36 L N -0.799 120.513 121.223 0.148 0.000 1.955 36 L HA -0.207 4.131 4.340 -0.002 0.000 0.213 36 L C 2.920 179.843 176.870 0.088 0.000 1.072 36 L CA 1.810 56.752 54.840 0.169 0.000 0.755 36 L CB -0.825 41.324 42.059 0.150 0.000 0.888 36 L HN 0.378 nan 8.230 nan 0.000 0.432 37 S N -0.642 115.095 115.700 0.062 0.000 2.387 37 S HA -0.274 4.194 4.470 -0.002 0.000 0.230 37 S C 2.016 176.633 174.600 0.029 0.000 1.035 37 S CA 1.635 59.858 58.200 0.040 0.000 1.014 37 S CB -0.422 62.797 63.200 0.031 0.000 0.836 37 S HN 0.315 nan 8.310 nan 0.000 0.466 38 R N 0.896 121.411 120.500 0.025 0.000 2.115 38 R HA 0.062 4.401 4.340 -0.002 0.000 0.230 38 R C 1.550 177.862 176.300 0.021 0.000 1.111 38 R CA 0.902 57.011 56.100 0.014 0.000 0.976 38 R CB -0.241 30.059 30.300 0.000 0.000 0.870 38 R HN 0.366 nan 8.270 nan 0.000 0.445 39 L N -0.056 121.190 121.223 0.038 0.000 2.650 39 L HA 0.162 4.500 4.340 -0.002 0.000 0.235 39 L C 1.129 178.018 176.870 0.031 0.000 1.149 39 L CA 0.582 55.448 54.840 0.043 0.000 0.887 39 L CB 0.105 42.211 42.059 0.077 0.000 1.021 39 L HN 0.605 nan 8.230 nan 0.000 0.441 40 G N 0.360 109.175 108.800 0.024 0.000 2.159 40 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.256 40 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.256 40 G C 0.301 175.208 174.900 0.012 0.000 0.977 40 G CA -0.235 44.874 45.100 0.015 0.000 0.652 40 G HN 0.284 nan 8.290 nan 0.000 0.531 41 L N 1.013 122.249 121.223 0.022 0.000 2.387 41 L HA 0.298 4.637 4.340 -0.002 0.000 0.267 41 L C 1.801 178.683 176.870 0.021 0.000 1.197 41 L CA 0.334 55.184 54.840 0.017 0.000 1.070 41 L CB 0.290 42.364 42.059 0.024 0.000 1.349 41 L HN 0.484 nan 8.230 nan 0.000 0.422 42 K N 2.367 122.771 120.400 0.007 0.000 2.284 42 K HA 0.066 4.384 4.320 -0.002 0.000 0.198 42 K C 0.625 177.225 176.600 0.000 0.000 1.048 42 K CA -0.103 56.190 56.287 0.009 0.000 0.987 42 K CB 0.265 32.765 32.500 0.000 0.000 0.800 42 K HN 0.449 nan 8.250 nan 0.000 0.486 43 R N 0.809 121.287 120.500 -0.038 0.000 2.486 43 R HA 0.149 4.487 4.340 -0.002 0.000 0.286 43 R C 0.397 176.667 176.300 -0.050 0.000 0.999 43 R CA -0.755 55.278 56.100 -0.112 0.000 0.993 43 R CB 0.046 30.220 30.300 -0.211 0.000 1.084 43 R HN 0.114 nan 8.270 nan 0.000 0.487 44 Y N 0.378 120.687 120.300 0.016 0.000 2.333 44 Y HA -0.178 4.371 4.550 -0.002 0.000 0.290 44 Y C 2.123 178.036 175.900 0.021 0.000 1.144 44 Y CA 0.486 58.598 58.100 0.020 0.000 1.228 44 Y CB -1.224 37.249 38.460 0.023 0.000 0.985 44 Y HN 0.730 nan 8.280 nan 0.000 0.542 45 C N -0.787 118.546 119.300 0.055 0.000 2.425 45 C HA -0.151 4.308 4.460 -0.002 0.000 0.277 45 C C 2.292 177.310 174.990 0.047 0.000 1.280 45 C CA 0.509 59.580 59.018 0.088 0.000 1.744 45 C CB -1.672 26.058 27.740 -0.017 0.000 1.989 45 C HN 0.682 nan 8.230 nan 0.000 0.491 46 C N 0.021 119.322 119.300 0.001 0.000 2.697 46 C HA 0.233 4.692 4.460 -0.002 0.000 0.267 46 C C 2.890 177.882 174.990 0.004 0.000 1.278 46 C CA 0.205 59.213 59.018 -0.016 0.000 1.708 46 C CB -1.632 26.089 27.740 -0.033 0.000 1.860 46 C HN 0.655 nan 8.230 nan 0.000 0.589 47 R N 1.365 121.894 120.500 0.049 0.000 2.156 47 R HA -0.004 4.335 4.340 -0.002 0.000 0.207 47 R C 2.345 178.675 176.300 0.050 0.000 1.040 47 R CA 0.616 56.748 56.100 0.054 0.000 1.013 47 R CB -0.048 30.308 30.300 0.093 0.000 0.931 47 R HN 0.514 nan 8.270 nan 0.000 0.465 48 R N -0.254 120.293 120.500 0.079 0.000 2.148 48 R HA 0.018 4.357 4.340 -0.002 0.000 0.223 48 R C 1.749 178.081 176.300 0.053 0.000 1.088 48 R CA 1.110 57.256 56.100 0.077 0.000 0.985 48 R CB -0.551 29.812 30.300 0.104 0.000 0.880 48 R HN -0.001 nan 8.270 nan 0.000 0.451 49 M N 0.690 120.298 119.600 0.012 0.000 2.082 49 M HA -0.060 4.418 4.480 -0.002 0.000 0.258 49 M C 1.712 177.995 176.300 -0.029 0.000 1.069 49 M CA 1.641 56.904 55.300 -0.061 0.000 1.102 49 M CB -0.125 32.387 32.600 -0.146 0.000 1.336 49 M HN 0.239 nan 8.290 nan 0.000 0.404 50 I N -1.493 119.062 120.570 -0.025 0.000 2.429 50 I HA -0.126 4.042 4.170 -0.002 0.000 0.247 50 I C 2.161 178.284 176.117 0.009 0.000 1.099 50 I CA 0.637 61.939 61.300 0.003 0.000 1.422 50 I CB -1.288 36.568 38.000 -0.240 0.000 1.112 50 I HN 0.265 nan 8.210 nan 0.000 0.430 51 L N 1.027 122.213 121.223 -0.062 0.000 2.081 51 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 51 L C 2.202 179.132 176.870 0.099 0.000 1.080 51 L CA 2.111 56.962 54.840 0.018 0.000 0.754 51 L CB -0.940 41.152 42.059 0.054 0.000 0.893 51 L HN 0.158 nan 8.230 nan 0.000 0.433 52 T N -2.152 112.465 114.554 0.104 0.000 3.051 52 T HA -0.023 4.326 4.350 -0.002 0.000 0.255 52 T C 0.697 175.477 174.700 0.133 0.000 1.085 52 T CA -0.105 62.061 62.100 0.110 0.000 1.109 52 T CB -0.443 68.486 68.868 0.101 0.000 0.921 52 T HN 0.479 nan 8.240 nan 0.000 0.488 53 H N 1.539 120.637 119.070 0.046 0.000 3.064 53 H HA 0.107 4.662 4.556 -0.002 0.000 0.329 53 H C -0.972 174.345 175.328 -0.019 0.000 1.020 53 H CA 0.286 56.307 56.048 -0.046 0.000 1.402 53 H CB 0.419 30.043 29.762 -0.231 0.000 1.379 53 H HN -0.038 nan 8.280 nan 0.000 0.594 54 V N 5.811 125.422 119.914 -0.504 0.000 2.250 54 V HA -0.050 4.069 4.120 -0.002 0.000 0.268 54 V C 0.178 175.827 176.094 -0.741 0.000 1.043 54 V CA -0.640 61.379 62.300 -0.468 0.000 0.814 54 V CB 0.669 32.401 31.823 -0.153 0.000 1.072 54 V HN 0.804 nan 8.190 nan 0.000 0.451 55 D N 3.239 122.976 120.400 -1.105 0.000 2.773 55 D HA -0.028 4.611 4.640 -0.002 0.000 0.225 55 D C 1.351 177.482 176.300 -0.283 0.000 1.065 55 D CA 0.525 54.153 54.000 -0.620 0.000 1.308 55 D CB -0.067 40.510 40.800 -0.372 0.000 1.144 55 D HN 0.554 nan 8.370 nan 0.000 0.462 56 L N 1.111 122.165 121.223 -0.281 0.000 2.187 56 L HA -0.179 4.160 4.340 -0.002 0.000 0.213 56 L C 2.397 178.827 176.870 -0.734 0.000 1.100 56 L CA 0.587 55.128 54.840 -0.499 0.000 0.765 56 L CB -0.399 41.344 42.059 -0.526 0.000 0.904 56 L HN 0.476 nan 8.230 nan 0.000 0.437 57 I N 0.033 120.425 120.570 -0.297 0.000 2.248 57 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 57 I C 2.292 178.368 176.117 -0.069 0.000 1.107 57 I CA 1.408 62.681 61.300 -0.044 0.000 1.373 57 I CB -0.058 38.004 38.000 0.104 0.000 1.055 57 I HN 0.321 nan 8.210 nan 0.000 0.418 58 E N 1.037 121.179 120.200 -0.096 0.000 2.331 58 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 58 E C 1.767 178.330 176.600 -0.061 0.000 1.008 58 E CA 0.939 57.316 56.400 -0.038 0.000 0.843 58 E CB -0.077 29.613 29.700 -0.016 0.000 0.761 58 E HN 0.650 nan 8.360 nan 0.000 0.507 59 K N -0.850 119.447 120.400 -0.172 0.000 2.348 59 K HA 0.094 4.412 4.320 -0.002 0.000 0.194 59 K C 1.559 178.229 176.600 0.116 0.000 1.052 59 K CA 0.005 56.225 56.287 -0.112 0.000 1.004 59 K CB 0.193 32.574 32.500 -0.199 0.000 0.873 59 K HN 0.032 nan 8.250 nan 0.000 0.523 60 F N 1.279 121.343 119.950 0.191 0.000 2.456 60 F HA 0.060 4.586 4.527 -0.001 0.000 0.298 60 F C 1.829 177.803 175.800 0.289 0.000 1.104 60 F CA 0.439 58.614 58.000 0.292 0.000 1.435 60 F CB -0.591 38.481 39.000 0.120 0.000 1.078 60 F HN -0.137 nan 8.300 nan 0.000 0.546 61 L N -0.731 120.680 121.223 0.313 0.000 2.395 61 L HA -0.024 4.314 4.340 -0.002 0.000 0.218 61 L C 2.277 179.228 176.870 0.136 0.000 1.130 61 L CA 0.714 55.672 54.840 0.196 0.000 0.826 61 L CB -0.487 41.645 42.059 0.122 0.000 0.941 61 L HN -0.052 nan 8.230 nan 0.000 0.451 62 R N -0.827 119.720 120.500 0.079 0.000 2.307 62 R HA -0.034 4.305 4.340 -0.002 0.000 0.199 62 R C -0.180 176.056 176.300 -0.106 0.000 1.000 62 R CA 0.150 56.218 56.100 -0.053 0.000 1.023 62 R CB 0.101 30.310 30.300 -0.152 0.000 0.908 62 R HN 0.181 nan 8.270 nan 0.000 0.473 63 Y N 0.987 121.329 120.300 0.070 0.000 2.585 63 Y HA -0.007 4.542 4.550 -0.002 0.000 0.354 63 Y C 1.198 177.123 175.900 0.042 0.000 1.024 63 Y CA -0.402 57.733 58.100 0.058 0.000 1.321 63 Y CB 0.366 38.867 38.460 0.069 0.000 1.151 63 Y HN 0.074 nan 8.280 nan 0.000 0.525 64 N N 3.178 121.956 118.700 0.129 0.000 2.150 64 N HA -0.212 4.527 4.740 -0.002 0.000 0.196 64 N C -1.034 174.527 175.510 0.085 0.000 0.982 64 N CA 1.739 54.840 53.050 0.085 0.000 0.896 64 N CB -0.841 37.682 38.487 0.059 0.000 1.077 64 N HN 0.542 nan 8.380 nan 0.000 0.621 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.135 63.100 0.058 0.000 0.000 65 P CB 0.000 31.727 31.700 0.045 0.000 0.000