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 1n9s_1_A DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRSNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.795 176.870 -0.125 0.000 1.165 19 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 19 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 20 K N 0.960 121.303 120.400 -0.095 0.000 2.520 20 K HA -0.138 4.182 4.320 0.000 0.000 0.198 20 K C 1.494 178.068 176.600 -0.043 0.000 1.045 20 K CA 1.111 57.364 56.287 -0.055 0.000 0.934 20 K CB -0.305 32.173 32.500 -0.036 0.000 0.766 20 K HN 0.565 nan 8.250 nan 0.000 0.483 21 G N 0.702 109.454 108.800 -0.080 0.000 2.509 21 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 21 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 21 G C 1.242 175.989 174.900 -0.256 0.000 1.124 21 G CA 0.282 45.314 45.100 -0.113 0.000 0.776 21 G HN 0.183 nan 8.290 nan 0.000 0.547 22 L N 0.604 121.701 121.223 -0.211 0.000 2.590 22 L HA 0.204 4.544 4.340 0.000 0.000 0.227 22 L C 0.725 177.769 176.870 0.290 0.000 1.099 22 L CA -0.400 54.290 54.840 -0.250 0.000 0.872 22 L CB 0.360 42.326 42.059 -0.155 0.000 1.088 22 L HN -0.114 nan 8.230 nan 0.000 0.479 23 V N 1.844 121.869 119.914 0.184 0.000 2.752 23 V HA -0.166 3.954 4.120 0.000 0.000 0.306 23 V C 1.319 177.512 176.094 0.165 0.000 1.099 23 V CA 0.662 63.042 62.300 0.133 0.000 1.240 23 V CB 0.056 31.915 31.823 0.059 0.000 0.887 23 V HN 0.637 nan 8.190 nan 0.000 0.499 24 N N 1.385 120.104 118.700 0.032 0.000 2.713 24 N HA -0.199 4.541 4.740 0.000 0.000 0.251 24 N C -0.107 175.287 175.510 -0.193 0.000 1.117 24 N CA 1.146 54.149 53.050 -0.078 0.000 0.770 24 N CB -0.886 37.529 38.487 -0.120 0.000 1.137 24 N HN 0.945 nan 8.380 nan 0.000 0.566 25 H N 0.160 119.218 119.070 -0.020 0.000 2.472 25 H HA 0.372 4.928 4.556 0.000 0.000 0.338 25 H C 0.469 175.790 175.328 -0.012 0.000 1.133 25 H CA -0.522 55.517 56.048 -0.015 0.000 1.216 25 H CB 1.034 30.787 29.762 -0.015 0.000 1.497 25 H HN -0.021 nan 8.280 nan 0.000 0.500 26 R N 2.738 123.297 120.500 0.099 0.000 2.288 26 R HA 0.230 4.570 4.340 0.000 0.000 0.330 26 R C -0.475 175.866 176.300 0.067 0.000 1.069 26 R CA -0.206 55.929 56.100 0.059 0.000 0.941 26 R CB -0.187 30.134 30.300 0.033 0.000 0.998 26 R HN 0.513 nan 8.270 nan 0.000 0.452 27 V N 0.564 120.511 119.914 0.055 0.000 3.181 27 V HA 0.934 5.054 4.120 0.000 0.000 0.314 27 V C -0.068 176.048 176.094 0.035 0.000 1.173 27 V CA -0.843 61.485 62.300 0.046 0.000 1.052 27 V CB 2.013 33.865 31.823 0.048 0.000 1.123 27 V HN 0.688 nan 8.190 nan 0.000 0.454 28 G N -0.121 108.702 108.800 0.038 0.000 2.707 28 G HA2 0.613 4.573 3.960 0.000 0.000 0.299 28 G HA3 0.613 4.573 3.960 0.000 0.000 0.299 28 G C -1.376 173.538 174.900 0.023 0.000 1.442 28 G CA -0.553 44.559 45.100 0.020 0.000 1.009 28 G HN 0.972 nan 8.290 nan 0.000 0.515 29 V N 1.850 121.780 119.914 0.027 0.000 2.394 29 V HA 0.461 4.582 4.120 0.000 0.000 0.282 29 V C 0.100 176.104 176.094 -0.150 0.000 1.031 29 V CA -0.883 61.413 62.300 -0.006 0.000 0.881 29 V CB 1.394 33.282 31.823 0.108 0.000 0.982 29 V HN 0.699 nan 8.190 nan 0.000 0.451 30 K N 4.921 125.119 120.400 -0.338 0.000 2.265 30 K HA 0.630 4.950 4.320 0.000 0.000 0.267 30 K C -0.767 175.572 176.600 -0.436 0.000 0.994 30 K CA -0.289 55.698 56.287 -0.500 0.000 0.860 30 K CB 0.881 32.792 32.500 -0.983 0.000 1.099 30 K HN 0.602 nan 8.250 nan 0.000 0.448 31 L N 4.172 125.136 121.223 -0.433 0.000 2.468 31 L HA 0.306 4.646 4.340 0.000 0.000 0.254 31 L C 1.264 177.869 176.870 -0.442 0.000 1.171 31 L CA -0.475 54.078 54.840 -0.477 0.000 0.809 31 L CB 0.739 42.319 42.059 -0.797 0.000 1.155 31 L HN 0.693 nan 8.230 nan 0.000 0.473 32 K N 1.186 121.376 120.400 -0.350 0.000 2.001 32 K HA -0.055 4.265 4.320 0.000 0.000 0.208 32 K C 0.240 176.773 176.600 -0.111 0.000 1.048 32 K CA 1.185 57.389 56.287 -0.138 0.000 0.932 32 K CB -0.372 32.152 32.500 0.040 0.000 0.715 32 K HN 0.403 nan 8.250 nan 0.000 0.437 33 F N 0.735 120.661 119.950 -0.040 0.000 2.384 33 F HA 0.378 4.905 4.527 0.000 0.000 0.338 33 F C 0.149 175.918 175.800 -0.051 0.000 1.103 33 F CA -1.249 56.730 58.000 -0.035 0.000 1.157 33 F CB 0.423 39.411 39.000 -0.019 0.000 1.167 33 F HN 0.089 nan 8.300 nan 0.000 0.529 34 N N 1.010 119.771 118.700 0.102 0.000 2.818 34 N HA -0.262 4.478 4.740 0.000 0.000 0.250 34 N C 0.538 176.009 175.510 -0.065 0.000 1.108 34 N CA 1.140 54.215 53.050 0.043 0.000 0.745 34 N CB -1.450 37.120 38.487 0.138 0.000 1.104 34 N HN 1.276 nan 8.380 nan 0.000 0.557 35 S N -2.574 113.066 115.700 -0.100 0.000 3.486 35 S HA -0.248 4.222 4.470 0.000 0.000 0.371 35 S C -0.092 174.407 174.600 -0.168 0.000 1.001 35 S CA 1.611 59.742 58.200 -0.115 0.000 1.164 35 S CB -1.815 61.346 63.200 -0.064 0.000 0.911 35 S HN 0.390 nan 8.310 nan 0.000 0.472 36 T N 1.618 116.017 114.554 -0.258 0.000 2.779 36 T HA 0.598 4.948 4.350 0.000 0.000 0.280 36 T C -0.520 173.917 174.700 -0.439 0.000 0.987 36 T CA -0.490 61.403 62.100 -0.346 0.000 0.966 36 T CB 1.598 70.222 68.868 -0.406 0.000 0.933 36 T HN 0.552 nan 8.240 nan 0.000 0.442 37 E N 2.453 122.434 120.200 -0.366 0.000 2.248 37 E HA 0.387 4.737 4.350 0.000 0.000 0.267 37 E C -1.434 175.011 176.600 -0.258 0.000 0.877 37 E CA -0.771 55.444 56.400 -0.309 0.000 0.759 37 E CB 1.293 30.896 29.700 -0.162 0.000 1.182 37 E HN 0.611 nan 8.360 nan 0.000 0.418 38 Y N 2.780 123.088 120.300 0.013 0.000 2.335 38 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 38 Y C 0.304 176.246 175.900 0.071 0.000 0.987 38 Y CA -0.838 57.301 58.100 0.066 0.000 1.140 38 Y CB 1.311 39.785 38.460 0.023 0.000 1.173 38 Y HN 0.242 nan 8.280 nan 0.000 0.486 39 R N 2.099 122.778 120.500 0.299 0.000 2.589 39 R HA 0.836 5.176 4.340 0.000 0.000 0.293 39 R C -0.195 176.205 176.300 0.167 0.000 0.963 39 R CA -0.864 55.344 56.100 0.178 0.000 0.905 39 R CB 2.026 32.392 30.300 0.109 0.000 1.144 39 R HN 0.898 nan 8.270 nan 0.000 0.459 40 G N 0.199 109.056 108.800 0.096 0.000 2.321 40 G HA2 0.111 4.071 3.960 0.000 0.000 0.296 40 G HA3 0.111 4.071 3.960 0.000 0.000 0.296 40 G C -1.357 173.563 174.900 0.033 0.000 1.287 40 G CA -0.738 44.399 45.100 0.063 0.000 0.846 40 G HN 0.364 nan 8.290 nan 0.000 0.508 41 T N 1.007 115.567 114.554 0.010 0.000 2.806 41 T HA 0.426 4.776 4.350 0.000 0.000 0.290 41 T C -0.023 174.669 174.700 -0.015 0.000 0.966 41 T CA -0.206 61.895 62.100 0.001 0.000 1.060 41 T CB 1.381 70.242 68.868 -0.012 0.000 0.927 41 T HN 0.631 nan 8.240 nan 0.000 0.485 42 L N 6.492 127.718 121.223 0.005 0.000 2.454 42 L HA 0.234 4.574 4.340 0.000 0.000 0.284 42 L C 1.062 177.914 176.870 -0.029 0.000 1.139 42 L CA 0.343 55.175 54.840 -0.014 0.000 0.911 42 L CB -0.605 41.460 42.059 0.010 0.000 1.262 42 L HN 0.559 nan 8.230 nan 0.000 0.453 43 V N 3.072 122.943 119.914 -0.072 0.000 2.244 43 V HA -0.057 4.063 4.120 0.000 0.000 0.244 43 V C 1.201 177.262 176.094 -0.056 0.000 1.042 43 V CA 1.679 63.935 62.300 -0.073 0.000 1.006 43 V CB -0.474 31.276 31.823 -0.122 0.000 0.641 43 V HN 0.964 nan 8.190 nan 0.000 0.446 44 S N -2.832 112.824 115.700 -0.074 0.000 2.643 44 S HA 0.673 5.143 4.470 0.000 0.000 0.270 44 S C -0.642 173.931 174.600 -0.046 0.000 1.166 44 S CA 0.119 58.294 58.200 -0.042 0.000 0.815 44 S CB 2.504 65.693 63.200 -0.018 0.000 1.139 44 S HN 0.344 nan 8.310 nan 0.000 0.472 45 T N -0.651 113.886 114.554 -0.027 0.000 2.649 45 T HA 0.696 5.046 4.350 0.000 0.000 0.305 45 T C -2.516 172.181 174.700 -0.004 0.000 1.409 45 T CA 0.230 62.313 62.100 -0.028 0.000 1.021 45 T CB 1.132 69.950 68.868 -0.084 0.000 1.726 45 T HN 1.362 nan 8.240 nan 0.000 0.475 46 D N -0.838 119.562 120.400 0.001 0.000 2.683 46 D HA 0.362 5.002 4.640 0.000 0.000 0.246 46 D C 0.639 176.973 176.300 0.056 0.000 1.238 46 D CA -0.640 53.381 54.000 0.035 0.000 0.759 46 D CB 0.119 40.960 40.800 0.069 0.000 1.349 46 D HN 0.347 nan 8.370 nan 0.000 0.426 47 N N 0.072 118.820 118.700 0.079 0.000 2.122 47 N HA -0.286 4.455 4.740 0.000 0.000 0.199 47 N C 1.151 176.780 175.510 0.199 0.000 1.007 47 N CA 1.685 54.795 53.050 0.101 0.000 0.892 47 N CB -0.580 37.981 38.487 0.123 0.000 1.050 47 N HN 0.486 nan 8.380 nan 0.000 0.468 48 Y N -0.244 120.120 120.300 0.107 0.000 2.639 48 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 48 Y C 0.661 176.728 175.900 0.278 0.000 1.155 48 Y CA 0.726 58.922 58.100 0.162 0.000 1.379 48 Y CB -0.519 38.005 38.460 0.107 0.000 0.967 48 Y HN 0.029 nan 8.280 nan 0.000 0.569 49 F N -1.734 118.302 119.950 0.143 0.000 2.748 49 F HA -0.342 4.186 4.527 0.000 0.000 0.370 49 F C 0.238 176.098 175.800 0.101 0.000 0.620 49 F CA 0.411 58.466 58.000 0.090 0.000 1.233 49 F CB -1.365 37.667 39.000 0.053 0.000 1.708 49 F HN -0.015 nan 8.300 nan 0.000 0.298 50 N N 2.271 121.129 118.700 0.263 0.000 2.420 50 N HA 0.507 5.247 4.740 0.000 0.000 0.262 50 N C -0.362 175.218 175.510 0.117 0.000 1.144 50 N CA 0.267 53.434 53.050 0.195 0.000 0.952 50 N CB 0.811 39.407 38.487 0.181 0.000 1.081 50 N HN 0.310 nan 8.380 nan 0.000 0.480 51 L N -0.188 121.084 121.223 0.082 0.000 2.333 51 L HA 0.611 4.951 4.340 0.000 0.000 0.263 51 L C 0.012 176.832 176.870 -0.083 0.000 1.014 51 L CA -1.037 53.804 54.840 0.002 0.000 0.820 51 L CB 1.360 43.411 42.059 -0.014 0.000 1.352 51 L HN 0.274 nan 8.230 nan 0.000 0.421 52 Q N 1.010 120.690 119.800 -0.200 0.000 2.256 52 Q HA 0.689 5.029 4.340 0.000 0.000 0.257 52 Q C -1.784 174.015 176.000 -0.336 0.000 0.936 52 Q CA -0.745 54.755 55.803 -0.504 0.000 0.903 52 Q CB 1.936 30.295 28.738 -0.631 0.000 1.263 52 Q HN 0.729 nan 8.270 nan 0.000 0.440 53 L N 4.138 125.148 121.223 -0.356 0.000 2.381 53 L HA 0.459 4.799 4.340 0.000 0.000 0.274 53 L C -1.128 175.643 176.870 -0.166 0.000 0.988 53 L CA -0.380 54.347 54.840 -0.188 0.000 0.824 53 L CB 1.800 43.787 42.059 -0.121 0.000 1.263 53 L HN 0.636 nan 8.230 nan 0.000 0.410 54 N N 3.115 121.752 118.700 -0.104 0.000 2.443 54 N HA 0.234 4.974 4.740 0.000 0.000 0.295 54 N C -0.495 175.001 175.510 -0.024 0.000 1.076 54 N CA -0.066 52.942 53.050 -0.070 0.000 0.919 54 N CB 1.280 39.731 38.487 -0.059 0.000 1.176 54 N HN 0.661 nan 8.380 nan 0.000 0.487 55 E N -0.284 119.910 120.200 -0.009 0.000 2.269 55 E HA -0.226 4.124 4.350 0.000 0.000 0.223 55 E C -0.606 176.019 176.600 0.041 0.000 1.244 55 E CA 0.404 56.814 56.400 0.017 0.000 0.713 55 E CB -1.169 28.543 29.700 0.020 0.000 1.178 55 E HN 0.631 nan 8.360 nan 0.000 0.370 56 A N 1.529 124.369 122.820 0.034 0.000 2.498 56 A HA 0.205 4.525 4.320 0.000 0.000 0.239 56 A C 0.329 177.979 177.584 0.111 0.000 1.068 56 A CA 0.308 52.391 52.037 0.076 0.000 0.766 56 A CB 0.519 19.537 19.000 0.029 0.000 1.003 56 A HN 0.340 nan 8.150 nan 0.000 0.497 57 E N 1.636 121.950 120.200 0.191 0.000 2.216 57 E HA 0.209 4.559 4.350 0.000 0.000 0.260 57 E C -0.750 175.945 176.600 0.157 0.000 0.880 57 E CA -0.356 56.120 56.400 0.127 0.000 0.765 57 E CB 0.879 30.669 29.700 0.150 0.000 1.174 57 E HN 0.778 nan 8.360 nan 0.000 0.417 58 E N 3.835 124.082 120.200 0.079 0.000 2.417 58 E HA 0.058 4.408 4.350 0.000 0.000 0.261 58 E C -1.217 175.277 176.600 -0.178 0.000 1.000 58 E CA 0.278 56.738 56.400 0.100 0.000 0.919 58 E CB 0.421 30.210 29.700 0.150 0.000 0.955 58 E HN 0.274 nan 8.360 nan 0.000 0.455 59 F N 3.229 123.123 119.950 -0.093 0.000 2.467 59 F HA 0.317 4.844 4.527 0.000 0.000 0.336 59 F C -0.301 175.360 175.800 -0.231 0.000 1.123 59 F CA -0.774 57.159 58.000 -0.113 0.000 0.964 59 F CB 1.761 40.715 39.000 -0.077 0.000 1.136 59 F HN 0.119 nan 8.300 nan 0.000 0.447 60 V N 3.753 123.577 119.914 -0.149 0.000 2.349 60 V HA 0.558 4.678 4.120 0.000 0.000 0.284 60 V C 0.294 176.322 176.094 -0.109 0.000 1.014 60 V CA -0.495 61.640 62.300 -0.275 0.000 0.826 60 V CB 0.940 32.331 31.823 -0.721 0.000 1.009 60 V HN 1.014 nan 8.190 nan 0.000 0.431 61 A N 4.013 126.797 122.820 -0.058 0.000 2.887 61 A HA -0.000 4.320 4.320 0.000 0.000 0.257 61 A C 1.494 179.100 177.584 0.035 0.000 1.372 61 A CA 1.221 53.251 52.037 -0.012 0.000 0.879 61 A CB -1.631 17.366 19.000 -0.005 0.000 1.082 61 A HN 2.580 nan 8.150 nan 0.000 0.703 62 G N -3.095 105.753 108.800 0.079 0.000 2.248 62 G HA2 0.148 4.108 3.960 0.000 0.000 0.263 62 G HA3 0.148 4.108 3.960 0.000 0.000 0.263 62 G C 0.003 175.046 174.900 0.238 0.000 1.082 62 G CA 0.497 45.688 45.100 0.151 0.000 0.863 62 G HN 1.864 nan 8.290 nan 0.000 0.495 63 V N 0.137 120.196 119.914 0.241 0.000 2.638 63 V HA 0.705 4.825 4.120 0.000 0.000 0.306 63 V C 0.781 176.915 176.094 0.065 0.000 1.052 63 V CA -0.285 62.128 62.300 0.188 0.000 0.885 63 V CB 1.916 33.828 31.823 0.148 0.000 0.999 63 V HN 1.000 nan 8.190 nan 0.000 0.424 64 S N 3.424 119.044 115.700 -0.133 0.000 2.515 64 S HA 0.112 4.582 4.470 0.000 0.000 0.285 64 S C 0.631 175.168 174.600 -0.106 0.000 1.265 64 S CA 0.112 58.009 58.200 -0.505 0.000 1.079 64 S CB -0.145 62.807 63.200 -0.414 0.000 0.877 64 S HN 0.832 nan 8.310 nan 0.000 0.493 65 H N 3.476 122.363 119.070 -0.305 0.000 2.520 65 H HA 0.332 4.889 4.556 0.000 0.000 0.284 65 H C 1.209 176.467 175.328 -0.117 0.000 1.037 65 H CA 0.081 56.041 56.048 -0.148 0.000 1.168 65 H CB 0.343 30.051 29.762 -0.089 0.000 1.497 65 H HN 0.995 nan 8.280 nan 0.000 0.547 66 G N 0.291 109.045 108.800 -0.077 0.000 2.343 66 G HA2 -0.167 3.793 3.960 0.000 0.000 0.562 66 G HA3 -0.167 3.793 3.960 0.000 0.000 0.562 66 G C -0.942 173.928 174.900 -0.049 0.000 1.269 66 G CA -0.855 44.211 45.100 -0.057 0.000 1.011 66 G HN 0.088 nan 8.290 nan 0.000 0.498 67 T N 1.139 115.685 114.554 -0.013 0.000 2.791 67 T HA 0.635 4.985 4.350 0.000 0.000 0.288 67 T C 0.303 175.017 174.700 0.023 0.000 0.999 67 T CA -0.351 61.754 62.100 0.008 0.000 0.952 67 T CB 1.101 69.972 68.868 0.006 0.000 0.938 67 T HN 0.600 nan 8.240 nan 0.000 0.444 68 L N 2.076 123.319 121.223 0.034 0.000 2.360 68 L HA 0.626 4.966 4.340 0.000 0.000 0.271 68 L C 1.585 178.465 176.870 0.017 0.000 1.057 68 L CA -0.779 54.075 54.840 0.023 0.000 0.803 68 L CB 0.729 42.791 42.059 0.006 0.000 1.207 68 L HN 0.776 nan 8.230 nan 0.000 0.445 69 G N 0.932 109.743 108.800 0.019 0.000 2.572 69 G HA2 0.000 3.960 3.960 0.000 0.000 0.144 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.144 69 G C -0.015 174.893 174.900 0.014 0.000 1.747 69 G CA -0.286 44.828 45.100 0.022 0.000 1.007 69 G HN 0.619 nan 8.290 nan 0.000 0.452 70 E N 0.569 120.790 120.200 0.035 0.000 2.200 70 E HA 0.380 4.730 4.350 0.000 0.000 0.283 70 E C -0.253 176.381 176.600 0.056 0.000 1.015 70 E CA -0.125 56.280 56.400 0.009 0.000 0.819 70 E CB 1.669 31.407 29.700 0.063 0.000 1.081 70 E HN 0.453 nan 8.360 nan 0.000 0.397 71 I N -0.862 119.661 120.570 -0.079 0.000 2.740 71 I HA 0.560 4.730 4.170 0.000 0.000 0.303 71 I C -1.074 174.960 176.117 -0.139 0.000 1.044 71 I CA -1.039 60.260 61.300 -0.002 0.000 1.064 71 I CB 1.377 39.302 38.000 -0.125 0.000 1.249 71 I HN 0.157 nan 8.210 nan 0.000 0.433 72 F N 5.511 125.424 119.950 -0.062 0.000 2.445 72 F HA 0.585 5.112 4.527 0.000 0.000 0.348 72 F C -0.020 175.760 175.800 -0.032 0.000 1.125 72 F CA -0.578 57.402 58.000 -0.034 0.000 0.983 72 F CB 1.427 40.415 39.000 -0.020 0.000 1.198 72 F HN 0.268 nan 8.300 nan 0.000 0.436 73 I N 3.611 124.228 120.570 0.078 0.000 2.488 73 I HA 0.406 4.576 4.170 0.000 0.000 0.299 73 I C 0.290 176.477 176.117 0.115 0.000 0.984 73 I CA -1.032 60.307 61.300 0.065 0.000 1.250 73 I CB 1.136 39.154 38.000 0.031 0.000 1.389 73 I HN 0.341 nan 8.210 nan 0.000 0.488 74 R N 3.610 124.183 120.500 0.121 0.000 2.202 74 R HA 0.325 4.665 4.340 0.000 0.000 0.334 74 R C 1.036 177.426 176.300 0.150 0.000 1.036 74 R CA 0.172 56.356 56.100 0.139 0.000 0.878 74 R CB 1.292 31.668 30.300 0.127 0.000 1.067 74 R HN 0.965 nan 8.270 nan 0.000 0.457 75 S N 4.000 119.811 115.700 0.184 0.000 2.412 75 S HA -0.347 4.123 4.470 0.000 0.000 0.246 75 S C 1.411 176.066 174.600 0.092 0.000 1.073 75 S CA 2.557 60.865 58.200 0.181 0.000 1.186 75 S CB -0.647 62.690 63.200 0.229 0.000 1.084 75 S HN 0.795 nan 8.310 nan 0.000 0.434 76 N N 1.488 120.241 118.700 0.089 0.000 2.242 76 N HA -0.146 4.594 4.740 0.000 0.000 0.191 76 N C 0.919 176.477 175.510 0.080 0.000 1.005 76 N CA 1.241 54.327 53.050 0.061 0.000 0.877 76 N CB -0.276 38.256 38.487 0.076 0.000 0.983 76 N HN 0.558 nan 8.380 nan 0.000 0.439 77 N N 0.398 119.165 118.700 0.112 0.000 2.412 77 N HA 0.029 4.769 4.740 0.000 0.000 0.184 77 N C -0.264 175.245 175.510 -0.003 0.000 1.101 77 N CA 0.241 53.372 53.050 0.135 0.000 0.881 77 N CB 0.446 39.060 38.487 0.212 0.000 0.969 77 N HN 0.030 nan 8.380 nan 0.000 0.459 78 V N 1.926 121.839 119.914 -0.002 0.000 2.509 78 V HA 0.104 4.224 4.120 0.000 0.000 0.284 78 V C 1.204 177.240 176.094 -0.097 0.000 1.047 78 V CA -0.405 61.868 62.300 -0.045 0.000 0.952 78 V CB 1.960 33.805 31.823 0.037 0.000 0.988 78 V HN 0.001 nan 8.190 nan 0.000 0.469 79 L N 5.518 126.650 121.223 -0.151 0.000 2.276 79 L HA 0.376 4.717 4.340 0.000 0.000 0.194 79 L C 0.090 176.948 176.870 -0.021 0.000 1.099 79 L CA 1.244 56.011 54.840 -0.122 0.000 0.800 79 L CB 0.111 42.050 42.059 -0.199 0.000 0.994 79 L HN 0.757 nan 8.230 nan 0.000 0.475 80 Y N -1.967 118.321 120.300 -0.020 0.000 2.656 80 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 80 Y C -1.310 174.629 175.900 0.066 0.000 1.179 80 Y CA -2.419 55.696 58.100 0.025 0.000 1.050 80 Y CB 0.254 38.716 38.460 0.002 0.000 1.308 80 Y HN -0.047 nan 8.280 nan 0.000 0.456 81 I N 2.927 123.750 120.570 0.422 0.000 2.569 81 I HA 0.734 4.904 4.170 0.000 0.000 0.296 81 I C -0.683 175.604 176.117 0.283 0.000 1.028 81 I CA -1.167 60.307 61.300 0.289 0.000 1.082 81 I CB 2.345 40.465 38.000 0.200 0.000 1.264 81 I HN 0.839 nan 8.210 nan 0.000 0.429 82 R N 2.691 123.316 120.500 0.207 0.000 2.808 82 R HA 0.603 4.943 4.340 0.000 0.000 0.272 82 R C -1.150 175.184 176.300 0.057 0.000 0.995 82 R CA -0.961 55.208 56.100 0.115 0.000 0.917 82 R CB 1.895 32.272 30.300 0.129 0.000 1.217 82 R HN 0.584 nan 8.270 nan 0.000 0.471 83 E N 2.318 122.530 120.200 0.019 0.000 2.283 83 E HA 0.209 4.559 4.350 0.000 0.000 0.278 83 E C -0.670 175.940 176.600 0.017 0.000 1.027 83 E CA -0.694 55.715 56.400 0.015 0.000 0.843 83 E CB 0.942 30.637 29.700 -0.009 0.000 1.062 83 E HN 0.450 nan 8.360 nan 0.000 0.401 84 L N 5.894 127.130 121.223 0.021 0.000 2.416 84 L HA 0.257 4.597 4.340 0.000 0.000 0.272 84 L C -1.868 175.005 176.870 0.004 0.000 1.161 84 L CA -1.943 52.896 54.840 -0.002 0.000 0.845 84 L CB 0.244 42.295 42.059 -0.014 0.000 1.119 84 L HN 0.538 nan 8.230 nan 0.000 0.464 85 P HA 0.160 nan 4.420 nan 0.000 0.276 85 P C -0.643 176.657 177.300 -0.000 0.000 1.230 85 P CA -0.466 62.631 63.100 -0.006 0.000 0.776 85 P CB 0.395 32.085 31.700 -0.016 0.000 0.888 86 N N 0.000 118.704 118.700 0.007 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.054 53.050 0.007 0.000 0.000 86 N CB 0.000 38.492 38.487 0.007 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000