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_K DATA FIRST_RESID 18 DATA SEQUENCE FLKGLVNHRV GVKLKFNSTE YRGTLVSTDN YFNLQLNEAE EFVAGVSHGT DATA SEQUENCE LGEIFIRSNN VLYIRELPN 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 18 F HA 0.000 nan 4.527 nan 0.000 0.000 18 F C 0.000 175.758 175.800 -0.070 0.000 0.000 18 F CA 0.000 57.981 58.000 -0.031 0.000 0.000 18 F CB 0.000 38.994 39.000 -0.010 0.000 0.000 19 L N 2.420 123.525 121.223 -0.195 0.000 2.791 19 L HA 0.283 4.623 4.340 -0.000 0.000 0.239 19 L C 1.777 178.534 176.870 -0.188 0.000 1.203 19 L CA 0.268 54.925 54.840 -0.304 0.000 1.002 19 L CB -0.002 41.878 42.059 -0.298 0.000 1.295 19 L HN 0.220 nan 8.230 nan 0.000 0.504 20 K N 0.028 120.349 120.400 -0.133 0.000 2.288 20 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 20 K C 1.682 178.235 176.600 -0.078 0.000 1.048 20 K CA 1.090 57.334 56.287 -0.073 0.000 0.956 20 K CB -0.096 32.382 32.500 -0.036 0.000 0.746 20 K HN 0.299 nan 8.250 nan 0.000 0.461 21 G N 0.808 109.525 108.800 -0.139 0.000 2.882 21 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.206 21 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.206 21 G C 0.985 175.707 174.900 -0.297 0.000 1.155 21 G CA 0.107 45.108 45.100 -0.165 0.000 0.800 21 G HN 0.276 nan 8.290 nan 0.000 0.524 22 L N -0.276 120.812 121.223 -0.225 0.000 2.840 22 L HA 0.224 4.564 4.340 -0.000 0.000 0.249 22 L C 0.776 177.734 176.870 0.146 0.000 1.119 22 L CA -0.211 54.473 54.840 -0.260 0.000 0.930 22 L CB 0.701 42.651 42.059 -0.182 0.000 1.295 22 L HN -0.117 nan 8.230 nan 0.000 0.534 23 V N 1.884 121.866 119.914 0.114 0.000 2.975 23 V HA -0.177 3.942 4.120 -0.000 0.000 0.300 23 V C 1.153 177.368 176.094 0.203 0.000 1.186 23 V CA 0.827 63.199 62.300 0.121 0.000 1.311 23 V CB 0.066 31.921 31.823 0.054 0.000 0.917 23 V HN 0.634 nan 8.190 nan 0.000 0.512 24 N N 1.009 119.737 118.700 0.048 0.000 2.681 24 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 24 N C 0.027 175.424 175.510 -0.189 0.000 1.133 24 N CA 1.184 54.194 53.050 -0.068 0.000 0.732 24 N CB -0.695 37.722 38.487 -0.116 0.000 1.107 24 N HN 0.891 nan 8.380 nan 0.000 0.559 25 H N -0.143 118.908 119.070 -0.030 0.000 2.615 25 H HA 0.416 4.972 4.556 -0.001 0.000 0.346 25 H C 0.619 175.934 175.328 -0.023 0.000 1.200 25 H CA -0.475 55.557 56.048 -0.027 0.000 1.264 25 H CB 0.982 30.725 29.762 -0.032 0.000 1.699 25 H HN -0.044 nan 8.280 nan 0.000 0.567 26 R N 1.921 122.485 120.500 0.107 0.000 2.230 26 R HA 0.339 4.679 4.340 -0.000 0.000 0.337 26 R C -1.044 175.284 176.300 0.048 0.000 1.063 26 R CA -0.446 55.684 56.100 0.050 0.000 0.935 26 R CB -0.251 30.062 30.300 0.023 0.000 1.121 26 R HN 0.475 nan 8.270 nan 0.000 0.486 27 V N 0.388 120.328 119.914 0.043 0.000 3.019 27 V HA 0.879 4.999 4.120 -0.000 0.000 0.317 27 V C -0.005 176.110 176.094 0.036 0.000 1.094 27 V CA -0.877 61.446 62.300 0.039 0.000 1.000 27 V CB 1.999 33.849 31.823 0.045 0.000 1.060 27 V HN 0.651 nan 8.190 nan 0.000 0.443 28 G N 1.283 110.111 108.800 0.047 0.000 2.533 28 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 28 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 28 G C -1.009 173.938 174.900 0.078 0.000 1.266 28 G CA -0.515 44.609 45.100 0.039 0.000 0.967 28 G HN 0.930 nan 8.290 nan 0.000 0.493 29 V N 2.515 122.468 119.914 0.064 0.000 2.370 29 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 29 V C 0.195 176.248 176.094 -0.068 0.000 1.029 29 V CA -0.740 61.596 62.300 0.061 0.000 0.870 29 V CB 1.272 33.179 31.823 0.140 0.000 0.984 29 V HN 0.729 nan 8.190 nan 0.000 0.451 30 K N 5.071 125.331 120.400 -0.232 0.000 2.221 30 K HA 0.693 5.013 4.320 -0.000 0.000 0.258 30 K C -0.886 175.473 176.600 -0.403 0.000 0.944 30 K CA -0.433 55.602 56.287 -0.420 0.000 0.823 30 K CB 1.239 33.245 32.500 -0.823 0.000 1.113 30 K HN 0.591 nan 8.250 nan 0.000 0.431 31 L N 4.122 125.097 121.223 -0.413 0.000 2.416 31 L HA 0.377 4.717 4.340 -0.000 0.000 0.262 31 L C 1.141 177.698 176.870 -0.521 0.000 1.093 31 L CA -0.763 53.775 54.840 -0.503 0.000 0.801 31 L CB 1.086 42.715 42.059 -0.716 0.000 1.191 31 L HN 0.740 nan 8.230 nan 0.000 0.459 32 K N 1.132 121.212 120.400 -0.533 0.000 2.001 32 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 32 K C 0.193 176.679 176.600 -0.190 0.000 1.048 32 K CA 1.196 57.325 56.287 -0.263 0.000 0.932 32 K CB -0.278 32.196 32.500 -0.044 0.000 0.715 32 K HN 0.401 nan 8.250 nan 0.000 0.437 33 F N 1.092 121.018 119.950 -0.041 0.000 2.397 33 F HA 0.460 4.986 4.527 -0.001 0.000 0.331 33 F C 0.276 176.050 175.800 -0.042 0.000 1.090 33 F CA -1.458 56.523 58.000 -0.032 0.000 1.065 33 F CB 0.417 39.407 39.000 -0.016 0.000 1.184 33 F HN 0.051 nan 8.300 nan 0.000 0.499 34 N N -0.162 118.627 118.700 0.148 0.000 6.182 34 N HA -0.202 4.538 4.740 -0.000 0.000 0.378 34 N C -0.541 174.939 175.510 -0.051 0.000 0.927 34 N CA 0.958 54.042 53.050 0.056 0.000 1.120 34 N CB -1.109 37.432 38.487 0.090 0.000 0.872 34 N HN 1.039 nan 8.380 nan 0.000 0.371 35 S N -1.289 114.366 115.700 -0.076 0.000 2.327 35 S HA 0.447 4.917 4.470 -0.000 0.000 0.203 35 S C -0.589 173.920 174.600 -0.151 0.000 1.326 35 S CA -0.487 57.650 58.200 -0.105 0.000 1.248 35 S CB 0.429 63.592 63.200 -0.062 0.000 1.199 35 S HN 0.477 nan 8.310 nan 0.000 0.422 36 T N 2.191 116.613 114.554 -0.220 0.000 2.875 36 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 36 T C -0.606 173.867 174.700 -0.379 0.000 0.995 36 T CA -0.409 61.508 62.100 -0.306 0.000 1.060 36 T CB 1.492 70.149 68.868 -0.351 0.000 0.967 36 T HN 0.640 nan 8.240 nan 0.000 0.476 37 E N 1.767 121.748 120.200 -0.366 0.000 2.275 37 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 37 E C -1.617 174.798 176.600 -0.309 0.000 0.882 37 E CA -0.698 55.514 56.400 -0.314 0.000 0.758 37 E CB 1.238 30.850 29.700 -0.146 0.000 1.195 37 E HN 0.629 nan 8.360 nan 0.000 0.419 38 Y N 2.733 123.060 120.300 0.045 0.000 2.335 38 Y HA 0.424 4.974 4.550 -0.000 0.000 0.339 38 Y C 0.274 176.214 175.900 0.068 0.000 0.987 38 Y CA -0.864 57.286 58.100 0.085 0.000 1.140 38 Y CB 1.356 39.844 38.460 0.047 0.000 1.173 38 Y HN 0.246 nan 8.280 nan 0.000 0.486 39 R N 2.122 122.766 120.500 0.239 0.000 2.460 39 R HA 0.778 5.118 4.340 -0.000 0.000 0.303 39 R C -0.024 176.354 176.300 0.131 0.000 0.968 39 R CA -0.635 55.533 56.100 0.114 0.000 0.889 39 R CB 1.704 32.002 30.300 -0.003 0.000 1.123 39 R HN 0.891 nan 8.270 nan 0.000 0.455 40 G N 0.171 109.018 108.800 0.078 0.000 2.561 40 G HA2 0.261 4.221 3.960 -0.000 0.000 0.310 40 G HA3 0.261 4.221 3.960 -0.000 0.000 0.310 40 G C -1.354 173.562 174.900 0.027 0.000 1.292 40 G CA -0.472 44.660 45.100 0.053 0.000 0.811 40 G HN 0.360 nan 8.290 nan 0.000 0.482 41 T N 1.183 115.741 114.554 0.006 0.000 2.758 41 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 41 T C -0.376 174.313 174.700 -0.019 0.000 0.981 41 T CA -0.256 61.842 62.100 -0.003 0.000 0.965 41 T CB 1.415 70.273 68.868 -0.016 0.000 0.927 41 T HN 0.494 nan 8.240 nan 0.000 0.448 42 L N 6.183 127.405 121.223 -0.001 0.000 2.454 42 L HA 0.228 4.568 4.340 -0.000 0.000 0.284 42 L C 1.003 177.856 176.870 -0.028 0.000 1.139 42 L CA 0.429 55.261 54.840 -0.014 0.000 0.911 42 L CB -0.298 41.768 42.059 0.012 0.000 1.262 42 L HN 0.551 nan 8.230 nan 0.000 0.453 43 V N 3.229 123.103 119.914 -0.066 0.000 2.591 43 V HA 0.065 4.185 4.120 -0.000 0.000 0.249 43 V C 1.110 177.178 176.094 -0.042 0.000 1.053 43 V CA 1.328 63.589 62.300 -0.065 0.000 1.068 43 V CB -0.477 31.279 31.823 -0.111 0.000 0.689 43 V HN 0.984 nan 8.190 nan 0.000 0.462 44 S N -2.687 112.986 115.700 -0.046 0.000 2.694 44 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 44 S C -0.657 173.936 174.600 -0.012 0.000 1.180 44 S CA -0.000 58.192 58.200 -0.013 0.000 0.864 44 S CB 2.446 65.655 63.200 0.016 0.000 1.198 44 S HN 0.106 nan 8.310 nan 0.000 0.499 45 T N 0.335 114.895 114.554 0.010 0.000 2.676 45 T HA 0.704 5.054 4.350 -0.000 0.000 0.299 45 T C -2.424 172.299 174.700 0.039 0.000 1.657 45 T CA -0.096 62.008 62.100 0.008 0.000 0.985 45 T CB 0.741 69.580 68.868 -0.049 0.000 1.926 45 T HN 1.287 nan 8.240 nan 0.000 0.456 46 D N -1.365 119.063 120.400 0.046 0.000 2.798 46 D HA 0.289 4.929 4.640 -0.000 0.000 0.265 46 D C 0.264 176.644 176.300 0.132 0.000 1.223 46 D CA -0.747 53.309 54.000 0.093 0.000 0.743 46 D CB -0.022 40.842 40.800 0.106 0.000 1.276 46 D HN 0.286 nan 8.370 nan 0.000 0.421 47 N N -0.285 118.516 118.700 0.169 0.000 2.096 47 N HA -0.246 4.493 4.740 -0.000 0.000 0.195 47 N C 1.153 176.787 175.510 0.207 0.000 1.017 47 N CA 1.517 54.666 53.050 0.165 0.000 0.870 47 N CB -0.492 38.083 38.487 0.147 0.000 1.024 47 N HN 0.453 nan 8.380 nan 0.000 0.434 48 Y N -0.285 120.079 120.300 0.106 0.000 2.465 48 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 48 Y C 0.462 176.543 175.900 0.302 0.000 1.150 48 Y CA 0.669 58.860 58.100 0.152 0.000 1.293 48 Y CB -0.369 38.154 38.460 0.105 0.000 0.977 48 Y HN -0.033 nan 8.280 nan 0.000 0.556 49 F N -0.841 119.218 119.950 0.182 0.000 2.965 49 F HA -0.301 4.226 4.527 -0.001 0.000 0.287 49 F C -0.003 175.887 175.800 0.150 0.000 0.790 49 F CA 0.060 58.149 58.000 0.149 0.000 1.279 49 F CB -1.568 37.493 39.000 0.102 0.000 1.409 49 F HN -0.009 nan 8.300 nan 0.000 0.446 50 N N 1.720 120.588 118.700 0.280 0.000 2.499 50 N HA 0.705 5.445 4.740 -0.000 0.000 0.281 50 N C -0.456 175.144 175.510 0.149 0.000 1.098 50 N CA -0.019 53.163 53.050 0.220 0.000 0.979 50 N CB 1.386 39.992 38.487 0.200 0.000 1.121 50 N HN 0.243 nan 8.380 nan 0.000 0.466 51 L N -0.538 120.765 121.223 0.134 0.000 2.424 51 L HA 0.541 4.881 4.340 -0.000 0.000 0.258 51 L C -0.296 176.569 176.870 -0.008 0.000 0.995 51 L CA -0.893 53.983 54.840 0.060 0.000 0.821 51 L CB 1.663 43.742 42.059 0.032 0.000 1.383 51 L HN 0.320 nan 8.230 nan 0.000 0.410 52 Q N 1.554 121.275 119.800 -0.131 0.000 2.347 52 Q HA 0.662 5.002 4.340 -0.000 0.000 0.262 52 Q C -1.757 174.050 176.000 -0.322 0.000 0.980 52 Q CA -0.693 54.832 55.803 -0.464 0.000 0.867 52 Q CB 1.772 30.140 28.738 -0.617 0.000 1.242 52 Q HN 0.739 nan 8.270 nan 0.000 0.453 53 L N 3.982 125.016 121.223 -0.314 0.000 2.334 53 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 53 L C -0.758 176.005 176.870 -0.180 0.000 1.014 53 L CA -0.371 54.369 54.840 -0.168 0.000 0.815 53 L CB 1.788 43.795 42.059 -0.088 0.000 1.268 53 L HN 0.616 nan 8.230 nan 0.000 0.428 54 N N 2.366 121.002 118.700 -0.106 0.000 2.370 54 N HA 0.280 5.020 4.740 -0.000 0.000 0.303 54 N C -0.751 174.742 175.510 -0.027 0.000 1.103 54 N CA -0.112 52.891 53.050 -0.077 0.000 0.848 54 N CB 1.399 39.847 38.487 -0.066 0.000 1.235 54 N HN 0.651 nan 8.380 nan 0.000 0.496 55 E N -0.686 119.507 120.200 -0.011 0.000 2.440 55 E HA -0.237 4.113 4.350 -0.000 0.000 0.246 55 E C -0.741 175.887 176.600 0.047 0.000 1.165 55 E CA 0.539 56.949 56.400 0.018 0.000 0.726 55 E CB -2.265 27.446 29.700 0.019 0.000 1.271 55 E HN 0.580 nan 8.360 nan 0.000 0.397 56 A N 0.993 123.840 122.820 0.045 0.000 2.488 56 A HA 0.240 4.560 4.320 -0.000 0.000 0.249 56 A C 0.224 177.902 177.584 0.156 0.000 1.083 56 A CA 0.284 52.377 52.037 0.093 0.000 0.768 56 A CB 0.464 19.490 19.000 0.044 0.000 1.017 56 A HN 0.378 nan 8.150 nan 0.000 0.496 57 E N 1.732 122.085 120.200 0.255 0.000 2.191 57 E HA 0.272 4.622 4.350 -0.000 0.000 0.263 57 E C -0.492 176.358 176.600 0.416 0.000 0.881 57 E CA -0.399 56.177 56.400 0.294 0.000 0.757 57 E CB 1.026 30.980 29.700 0.423 0.000 1.147 57 E HN 0.805 nan 8.360 nan 0.000 0.414 58 E N 3.294 123.649 120.200 0.257 0.000 2.373 58 E HA 0.249 4.598 4.350 -0.000 0.000 0.263 58 E C -1.348 175.240 176.600 -0.020 0.000 1.073 58 E CA -0.088 56.440 56.400 0.214 0.000 0.894 58 E CB 0.589 30.424 29.700 0.225 0.000 1.008 58 E HN 0.290 nan 8.360 nan 0.000 0.420 59 F N 2.347 122.211 119.950 -0.142 0.000 2.605 59 F HA 0.290 4.817 4.527 -0.001 0.000 0.320 59 F C -1.026 174.620 175.800 -0.256 0.000 1.159 59 F CA -0.724 57.195 58.000 -0.135 0.000 0.999 59 F CB 1.885 40.829 39.000 -0.093 0.000 1.258 59 F HN 0.181 nan 8.300 nan 0.000 0.464 60 V N 3.438 123.208 119.914 -0.240 0.000 2.417 60 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 60 V C 0.362 176.380 176.094 -0.128 0.000 1.024 60 V CA -0.529 61.587 62.300 -0.308 0.000 0.861 60 V CB 1.375 32.799 31.823 -0.664 0.000 0.985 60 V HN 1.035 nan 8.190 nan 0.000 0.436 61 A N 4.248 127.024 122.820 -0.073 0.000 2.715 61 A HA -0.051 4.269 4.320 -0.000 0.000 0.301 61 A C 1.693 179.296 177.584 0.031 0.000 1.515 61 A CA 1.508 53.533 52.037 -0.019 0.000 0.816 61 A CB -1.600 17.392 19.000 -0.012 0.000 1.004 61 A HN 2.659 nan 8.150 nan 0.000 0.483 62 G N -3.820 105.026 108.800 0.077 0.000 2.143 62 G HA2 0.029 3.989 3.960 -0.000 0.000 0.248 62 G HA3 0.029 3.989 3.960 -0.000 0.000 0.248 62 G C 0.181 175.256 174.900 0.291 0.000 0.991 62 G CA 0.507 45.705 45.100 0.163 0.000 0.689 62 G HN 1.827 nan 8.290 nan 0.000 0.522 63 V N 0.710 120.764 119.914 0.232 0.000 2.448 63 V HA 0.694 4.813 4.120 -0.000 0.000 0.295 63 V C 0.848 176.922 176.094 -0.032 0.000 1.025 63 V CA -0.116 62.284 62.300 0.166 0.000 0.859 63 V CB 1.733 33.644 31.823 0.146 0.000 0.988 63 V HN 0.627 nan 8.190 nan 0.000 0.431 64 S N 3.495 118.994 115.700 -0.336 0.000 2.549 64 S HA 0.161 4.631 4.470 -0.000 0.000 0.283 64 S C 0.427 174.934 174.600 -0.155 0.000 1.320 64 S CA 0.040 57.773 58.200 -0.779 0.000 1.058 64 S CB -0.033 62.739 63.200 -0.714 0.000 0.882 64 S HN 0.839 nan 8.310 nan 0.000 0.498 65 H N 3.003 121.852 119.070 -0.368 0.000 2.492 65 H HA 0.366 4.922 4.556 -0.000 0.000 0.264 65 H C 0.869 176.122 175.328 -0.126 0.000 1.150 65 H CA -0.072 55.873 56.048 -0.171 0.000 0.962 65 H CB 0.223 29.922 29.762 -0.104 0.000 1.766 65 H HN 1.021 nan 8.280 nan 0.000 0.589 66 G N 0.537 109.291 108.800 -0.077 0.000 2.525 66 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.685 66 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.685 66 G C -0.703 174.195 174.900 -0.005 0.000 1.290 66 G CA -0.866 44.212 45.100 -0.035 0.000 0.915 66 G HN 0.115 nan 8.290 nan 0.000 0.548 67 T N 1.343 115.907 114.554 0.017 0.000 2.833 67 T HA 0.612 4.962 4.350 -0.000 0.000 0.297 67 T C 0.512 175.235 174.700 0.039 0.000 1.015 67 T CA -0.400 61.723 62.100 0.038 0.000 0.963 67 T CB 0.920 69.805 68.868 0.029 0.000 0.955 67 T HN 0.641 nan 8.240 nan 0.000 0.449 68 L N 1.701 122.952 121.223 0.048 0.000 2.416 68 L HA 0.678 5.017 4.340 -0.000 0.000 0.262 68 L C 1.601 178.483 176.870 0.020 0.000 1.093 68 L CA -0.792 54.065 54.840 0.027 0.000 0.801 68 L CB 0.393 42.454 42.059 0.004 0.000 1.191 68 L HN 0.722 nan 8.230 nan 0.000 0.459 69 G N -0.125 108.684 108.800 0.015 0.000 2.961 69 G HA2 0.047 4.007 3.960 -0.000 0.000 0.150 69 G HA3 0.047 4.007 3.960 -0.000 0.000 0.150 69 G C -0.032 174.865 174.900 -0.005 0.000 1.864 69 G CA -0.326 44.782 45.100 0.013 0.000 0.992 69 G HN 0.573 nan 8.290 nan 0.000 0.458 70 E N 0.731 120.929 120.200 -0.005 0.000 2.289 70 E HA 0.349 4.698 4.350 -0.000 0.000 0.278 70 E C -0.228 176.342 176.600 -0.049 0.000 1.032 70 E CA -0.019 56.344 56.400 -0.061 0.000 0.854 70 E CB 1.523 31.206 29.700 -0.029 0.000 1.046 70 E HN 0.441 nan 8.360 nan 0.000 0.409 71 I N -0.809 119.672 120.570 -0.148 0.000 2.689 71 I HA 0.511 4.681 4.170 -0.000 0.000 0.299 71 I C -0.982 175.024 176.117 -0.186 0.000 1.059 71 I CA -1.059 60.198 61.300 -0.072 0.000 1.055 71 I CB 1.390 39.310 38.000 -0.134 0.000 1.243 71 I HN 0.118 nan 8.210 nan 0.000 0.425 72 F N 5.730 125.655 119.950 -0.042 0.000 2.375 72 F HA 0.581 5.108 4.527 -0.000 0.000 0.361 72 F C 0.128 175.918 175.800 -0.017 0.000 1.117 72 F CA -0.526 57.463 58.000 -0.018 0.000 1.037 72 F CB 1.370 40.367 39.000 -0.007 0.000 1.192 72 F HN 0.261 nan 8.300 nan 0.000 0.452 73 I N 3.963 124.608 120.570 0.125 0.000 2.488 73 I HA 0.384 4.554 4.170 -0.000 0.000 0.299 73 I C 0.228 176.433 176.117 0.147 0.000 0.984 73 I CA -0.974 60.386 61.300 0.099 0.000 1.250 73 I CB 1.231 39.276 38.000 0.075 0.000 1.389 73 I HN 0.381 nan 8.210 nan 0.000 0.488 74 R N 3.425 124.011 120.500 0.143 0.000 2.265 74 R HA 0.377 4.716 4.340 -0.000 0.000 0.319 74 R C 0.998 177.402 176.300 0.173 0.000 1.006 74 R CA 0.244 56.439 56.100 0.159 0.000 0.880 74 R CB 1.568 31.950 30.300 0.137 0.000 1.077 74 R HN 0.960 nan 8.270 nan 0.000 0.454 75 S N 3.693 119.521 115.700 0.214 0.000 2.422 75 S HA -0.364 4.106 4.470 -0.000 0.000 0.248 75 S C 1.483 176.148 174.600 0.109 0.000 1.069 75 S CA 2.567 60.897 58.200 0.216 0.000 1.214 75 S CB -0.736 62.611 63.200 0.244 0.000 1.122 75 S HN 0.825 nan 8.310 nan 0.000 0.432 76 N N 1.245 120.004 118.700 0.098 0.000 2.182 76 N HA -0.204 4.536 4.740 -0.000 0.000 0.200 76 N C 0.956 176.512 175.510 0.077 0.000 0.989 76 N CA 1.533 54.624 53.050 0.069 0.000 0.907 76 N CB -0.360 38.181 38.487 0.090 0.000 1.048 76 N HN 0.614 nan 8.380 nan 0.000 0.494 77 N N 0.410 119.178 118.700 0.113 0.000 2.461 77 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 77 N C -0.490 174.994 175.510 -0.044 0.000 1.134 77 N CA 0.262 53.381 53.050 0.116 0.000 0.878 77 N CB 0.486 39.091 38.487 0.196 0.000 0.972 77 N HN 0.021 nan 8.380 nan 0.000 0.456 78 V N 2.220 122.119 119.914 -0.025 0.000 2.383 78 V HA 0.098 4.218 4.120 -0.000 0.000 0.275 78 V C 1.281 177.290 176.094 -0.142 0.000 1.036 78 V CA -0.439 61.819 62.300 -0.069 0.000 0.889 78 V CB 1.714 33.562 31.823 0.041 0.000 0.985 78 V HN -0.001 nan 8.190 nan 0.000 0.459 79 L N 6.054 127.150 121.223 -0.212 0.000 2.013 79 L HA 0.248 4.588 4.340 -0.000 0.000 0.204 79 L C 0.264 177.067 176.870 -0.112 0.000 1.081 79 L CA 1.591 56.304 54.840 -0.211 0.000 0.751 79 L CB -0.094 41.759 42.059 -0.343 0.000 0.901 79 L HN 0.772 nan 8.230 nan 0.000 0.440 80 Y N -2.429 117.864 120.300 -0.011 0.000 2.656 80 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 80 Y C -1.230 174.724 175.900 0.091 0.000 1.179 80 Y CA -2.603 55.529 58.100 0.053 0.000 1.050 80 Y CB 0.177 38.653 38.460 0.026 0.000 1.308 80 Y HN -0.048 nan 8.280 nan 0.000 0.456 81 I N 3.173 124.089 120.570 0.577 0.000 2.474 81 I HA 0.685 4.855 4.170 -0.000 0.000 0.294 81 I C -0.605 175.674 176.117 0.270 0.000 1.005 81 I CA -1.094 60.434 61.300 0.379 0.000 1.113 81 I CB 2.171 40.322 38.000 0.252 0.000 1.289 81 I HN 0.823 nan 8.210 nan 0.000 0.436 82 R N 3.769 124.384 120.500 0.193 0.000 2.725 82 R HA 0.518 4.858 4.340 -0.000 0.000 0.277 82 R C -1.070 175.247 176.300 0.027 0.000 0.987 82 R CA -0.881 55.249 56.100 0.049 0.000 0.901 82 R CB 2.093 32.396 30.300 0.004 0.000 1.207 82 R HN 0.626 nan 8.270 nan 0.000 0.463 83 E N 3.354 123.544 120.200 -0.016 0.000 2.354 83 E HA 0.159 4.508 4.350 -0.000 0.000 0.269 83 E C -0.782 175.813 176.600 -0.009 0.000 1.036 83 E CA -0.627 55.766 56.400 -0.013 0.000 0.876 83 E CB 0.874 30.548 29.700 -0.042 0.000 1.009 83 E HN 0.492 nan 8.360 nan 0.000 0.416 84 L N 6.509 127.732 121.223 0.001 0.000 2.331 84 L HA 0.184 4.524 4.340 -0.000 0.000 0.278 84 L C -1.340 175.524 176.870 -0.010 0.000 1.106 84 L CA -1.662 53.168 54.840 -0.016 0.000 0.824 84 L CB 0.540 42.583 42.059 -0.026 0.000 1.142 84 L HN 0.655 nan 8.230 nan 0.000 0.443 85 P HA -0.198 nan 4.420 nan 0.000 0.205 85 P C -0.289 177.007 177.300 -0.007 0.000 1.046 85 P CA 1.462 64.552 63.100 -0.017 0.000 0.968 85 P CB -0.103 31.584 31.700 -0.023 0.000 0.753 86 N N 0.000 118.695 118.700 -0.008 0.000 1.763 86 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 86 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 86 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667