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 1m8n_1_C DATA FIRST_RESID 3 DATA SEQUENCE TcVNTNSQIT ANSQcVKSTA TNcYIDNSQL VDTSIcTRSQ YSDANVKKSV DATA SEQUENCE TTDcNIDKSQ VYLTTcTGSQ YNGIYIRSST TTGTSISGPG cSISTcTITR DATA SEQUENCE GVATPAAAcK ISGcSLSAM 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.709 174.700 0.015 0.000 1.109 3 T CA 0.000 62.108 62.100 0.013 0.000 1.349 3 T CB 0.000 68.876 68.868 0.014 0.000 0.612 4 c N 2.812 121.420 118.600 0.015 0.000 2.335 4 c HA 0.741 5.311 4.570 0.000 0.000 0.318 4 c C 0.238 174.334 174.090 0.011 0.000 1.150 4 c CA -0.352 55.987 56.329 0.017 0.000 1.466 4 c CB -0.718 41.804 42.510 0.021 0.000 2.024 4 c HN 0.533 nan 8.230 nan 0.000 0.429 5 V N 7.481 127.400 119.914 0.009 0.000 2.421 5 V HA 0.228 4.349 4.120 0.000 0.000 0.271 5 V C 0.408 176.500 176.094 -0.003 0.000 1.031 5 V CA 0.464 62.765 62.300 0.002 0.000 1.032 5 V CB 0.231 32.054 31.823 0.001 0.000 1.009 5 V HN 0.869 nan 8.190 nan 0.000 0.477 6 N N 3.600 122.296 118.700 -0.007 0.000 2.342 6 N HA 0.419 5.159 4.740 0.000 0.000 0.293 6 N C -0.923 174.572 175.510 -0.025 0.000 1.026 6 N CA -0.323 52.717 53.050 -0.016 0.000 0.857 6 N CB 2.210 40.691 38.487 -0.009 0.000 1.256 6 N HN 0.590 nan 8.380 nan 0.000 0.484 7 T N 2.658 117.187 114.554 -0.042 0.000 2.963 7 T HA 0.294 4.644 4.350 0.000 0.000 0.328 7 T C -0.225 174.434 174.700 -0.068 0.000 1.048 7 T CA -0.562 61.511 62.100 -0.045 0.000 1.033 7 T CB -0.301 68.541 68.868 -0.043 0.000 1.010 7 T HN 0.666 nan 8.240 nan 0.000 0.469 8 N N 1.202 119.869 118.700 -0.055 0.000 2.716 8 N HA -0.159 4.581 4.740 0.000 0.000 0.250 8 N C -0.596 174.835 175.510 -0.133 0.000 1.033 8 N CA 0.512 53.522 53.050 -0.066 0.000 0.727 8 N CB -0.525 37.925 38.487 -0.062 0.000 0.950 8 N HN 0.409 nan 8.380 nan 0.000 0.541 9 S N 0.353 115.981 115.700 -0.120 0.000 2.482 9 S HA 0.277 4.747 4.470 0.000 0.000 0.303 9 S C -0.225 174.342 174.600 -0.055 0.000 1.091 9 S CA -0.724 57.365 58.200 -0.186 0.000 1.057 9 S CB 2.242 65.352 63.200 -0.151 0.000 1.031 9 S HN 0.242 nan 8.310 nan 0.000 0.485 10 Q N 3.408 123.225 119.800 0.029 0.000 2.360 10 Q HA 0.441 4.781 4.340 0.000 0.000 0.254 10 Q C -1.346 174.743 176.000 0.149 0.000 0.975 10 Q CA -0.232 55.679 55.803 0.181 0.000 0.912 10 Q CB 0.301 29.267 28.738 0.381 0.000 1.212 10 Q HN 0.633 nan 8.270 nan 0.000 0.452 11 I N 4.299 124.922 120.570 0.087 0.000 2.354 11 I HA 0.184 4.354 4.170 0.000 0.000 0.286 11 I C 0.702 176.860 176.117 0.069 0.000 1.007 11 I CA -0.757 60.591 61.300 0.079 0.000 1.167 11 I CB 1.582 39.617 38.000 0.059 0.000 1.320 11 I HN 0.621 nan 8.210 nan 0.000 0.458 12 T N 2.431 117.028 114.554 0.072 0.000 2.855 12 T HA 0.145 4.495 4.350 0.000 0.000 0.322 12 T C 1.375 176.101 174.700 0.043 0.000 1.088 12 T CA -0.007 62.124 62.100 0.052 0.000 1.104 12 T CB 1.352 70.249 68.868 0.049 0.000 0.996 12 T HN 0.665 nan 8.240 nan 0.000 0.549 13 A N 2.583 125.422 122.820 0.033 0.000 1.883 13 A HA -0.152 4.168 4.320 0.000 0.000 0.217 13 A C 2.070 179.670 177.584 0.027 0.000 1.186 13 A CA 1.671 53.724 52.037 0.027 0.000 0.624 13 A CB -1.080 17.932 19.000 0.021 0.000 0.822 13 A HN 1.004 nan 8.150 nan 0.000 0.444 14 N N 0.109 118.826 118.700 0.028 0.000 2.471 14 N HA 0.059 4.800 4.740 0.000 0.000 0.205 14 N C -0.316 175.213 175.510 0.032 0.000 1.251 14 N CA 0.640 53.706 53.050 0.026 0.000 0.843 14 N CB -0.316 38.185 38.487 0.023 0.000 1.044 14 N HN 0.218 nan 8.380 nan 0.000 0.461 15 S N -0.353 115.370 115.700 0.039 0.000 2.648 15 S HA 0.441 4.911 4.470 0.000 0.000 0.305 15 S C -0.602 174.023 174.600 0.041 0.000 1.094 15 S CA -0.783 57.446 58.200 0.048 0.000 0.983 15 S CB 2.080 65.321 63.200 0.069 0.000 1.101 15 S HN 0.243 nan 8.310 nan 0.000 0.514 16 Q N 0.515 120.340 119.800 0.042 0.000 2.337 16 Q HA 0.561 4.902 4.340 0.000 0.000 0.270 16 Q C -1.482 174.544 176.000 0.043 0.000 1.043 16 Q CA -0.477 55.346 55.803 0.034 0.000 0.794 16 Q CB 2.136 30.888 28.738 0.022 0.000 1.281 16 Q HN 0.645 nan 8.270 nan 0.000 0.446 17 c N 3.064 121.688 118.600 0.040 0.000 2.383 17 c HA 0.784 5.354 4.570 0.000 0.000 0.330 17 c C -1.134 172.976 174.090 0.033 0.000 1.168 17 c CA -0.163 56.193 56.329 0.046 0.000 1.374 17 c CB 0.091 42.630 42.510 0.050 0.000 2.014 17 c HN 0.686 nan 8.230 nan 0.000 0.439 18 V N 6.582 126.515 119.914 0.032 0.000 2.760 18 V HA 0.559 4.679 4.120 0.000 0.000 0.309 18 V C 0.104 176.214 176.094 0.027 0.000 1.077 18 V CA -0.879 61.436 62.300 0.025 0.000 0.910 18 V CB 1.993 33.828 31.823 0.020 0.000 1.008 18 V HN 0.915 nan 8.190 nan 0.000 0.424 19 K N 1.318 121.732 120.400 0.023 0.000 3.012 19 K HA -0.168 4.152 4.320 0.000 0.000 0.259 19 K C 0.117 176.734 176.600 0.028 0.000 0.989 19 K CA 0.886 57.187 56.287 0.024 0.000 0.728 19 K CB -0.953 31.562 32.500 0.024 0.000 1.260 19 K HN 0.697 nan 8.250 nan 0.000 0.480 20 S N -0.874 114.844 115.700 0.030 0.000 2.588 20 S HA 0.482 4.952 4.470 0.000 0.000 0.275 20 S C -0.428 174.190 174.600 0.031 0.000 1.130 20 S CA -0.850 57.372 58.200 0.037 0.000 0.855 20 S CB 2.468 65.700 63.200 0.053 0.000 1.116 20 S HN 0.124 nan 8.310 nan 0.000 0.472 21 T N 1.890 116.462 114.554 0.030 0.000 2.855 21 T HA 0.784 5.134 4.350 0.000 0.000 0.281 21 T C -0.805 173.903 174.700 0.014 0.000 1.007 21 T CA -0.491 61.618 62.100 0.016 0.000 1.009 21 T CB 1.494 70.367 68.868 0.007 0.000 0.983 21 T HN 0.791 nan 8.240 nan 0.000 0.455 22 A N 2.325 125.140 122.820 -0.008 0.000 2.385 22 A HA 0.678 4.998 4.320 0.000 0.000 0.290 22 A C -0.270 177.271 177.584 -0.072 0.000 1.094 22 A CA -0.739 51.275 52.037 -0.039 0.000 0.729 22 A CB 1.083 20.064 19.000 -0.032 0.000 1.194 22 A HN 0.666 nan 8.150 nan 0.000 0.442 23 T N 2.931 117.428 114.554 -0.096 0.000 2.791 23 T HA 0.387 4.737 4.350 0.000 0.000 0.288 23 T C 0.122 174.723 174.700 -0.166 0.000 0.999 23 T CA -0.382 61.654 62.100 -0.107 0.000 0.952 23 T CB 0.393 69.215 68.868 -0.077 0.000 0.938 23 T HN 0.709 nan 8.240 nan 0.000 0.444 24 N N 0.831 119.409 118.700 -0.203 0.000 2.727 24 N HA -0.159 4.581 4.740 0.000 0.000 0.249 24 N C -0.495 174.735 175.510 -0.467 0.000 1.048 24 N CA 0.394 53.261 53.050 -0.306 0.000 0.714 24 N CB -1.591 36.771 38.487 -0.208 0.000 0.959 24 N HN 0.554 nan 8.380 nan 0.000 0.544 25 c N 0.230 118.550 118.600 -0.466 0.000 2.397 25 c HA 0.561 5.131 4.570 0.000 0.000 0.343 25 c C 0.435 174.194 174.090 -0.551 0.000 1.188 25 c CA -0.567 55.472 56.329 -0.483 0.000 1.992 25 c CB 0.773 43.077 42.510 -0.344 0.000 2.358 25 c HN 0.343 nan 8.230 nan 0.000 0.518 26 Y N 2.258 122.462 120.300 -0.159 0.000 2.376 26 Y HA 0.542 5.092 4.550 0.000 0.000 0.326 26 Y C -0.180 175.679 175.900 -0.068 0.000 0.970 26 Y CA -0.645 57.402 58.100 -0.088 0.000 1.248 26 Y CB 0.599 39.019 38.460 -0.066 0.000 1.117 26 Y HN 0.405 nan 8.280 nan 0.000 0.476 27 I N 3.129 123.784 120.570 0.142 0.000 2.328 27 I HA 0.192 4.362 4.170 0.000 0.000 0.287 27 I C -0.639 175.569 176.117 0.151 0.000 1.012 27 I CA -0.363 61.044 61.300 0.179 0.000 1.195 27 I CB 1.274 39.397 38.000 0.206 0.000 1.350 27 I HN 0.488 nan 8.210 nan 0.000 0.464 28 D N 5.143 125.630 120.400 0.145 0.000 2.425 28 D HA 0.291 4.931 4.640 0.000 0.000 0.240 28 D C 0.376 176.727 176.300 0.085 0.000 1.080 28 D CA -0.258 53.799 54.000 0.096 0.000 0.836 28 D CB 0.600 41.442 40.800 0.071 0.000 1.125 28 D HN 0.419 nan 8.370 nan 0.000 0.525 29 N N 2.067 120.806 118.700 0.066 0.000 2.721 29 N HA -0.216 4.524 4.740 0.000 0.000 0.249 29 N C -1.451 174.090 175.510 0.053 0.000 1.072 29 N CA 1.266 54.346 53.050 0.051 0.000 0.710 29 N CB -0.835 37.677 38.487 0.040 0.000 0.993 29 N HN 0.249 nan 8.380 nan 0.000 0.547 30 S N -0.475 115.266 115.700 0.069 0.000 2.667 30 S HA 0.673 5.144 4.470 0.000 0.000 0.292 30 S C -0.974 173.650 174.600 0.040 0.000 1.126 30 S CA -0.795 57.435 58.200 0.052 0.000 0.881 30 S CB 1.835 65.086 63.200 0.086 0.000 1.132 30 S HN 0.239 nan 8.310 nan 0.000 0.492 31 Q N 1.289 121.085 119.800 -0.007 0.000 2.325 31 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 31 Q C -1.465 174.512 176.000 -0.038 0.000 1.020 31 Q CA -0.417 55.383 55.803 -0.005 0.000 0.785 31 Q CB 1.624 30.353 28.738 -0.015 0.000 1.259 31 Q HN 0.417 nan 8.270 nan 0.000 0.452 32 L N 4.590 125.827 121.223 0.023 0.000 2.301 32 L HA 0.761 5.101 4.340 0.000 0.000 0.278 32 L C -1.061 175.834 176.870 0.042 0.000 1.022 32 L CA -0.605 54.260 54.840 0.043 0.000 0.854 32 L CB 0.764 42.938 42.059 0.191 0.000 1.226 32 L HN 0.552 nan 8.230 nan 0.000 0.429 33 V N 0.765 120.691 119.914 0.021 0.000 3.165 33 V HA 0.675 4.796 4.120 0.000 0.000 0.309 33 V C -0.475 175.642 176.094 0.038 0.000 1.267 33 V CA -0.953 61.364 62.300 0.028 0.000 1.067 33 V CB 1.580 33.413 31.823 0.015 0.000 1.082 33 V HN 0.539 nan 8.190 nan 0.000 0.451 34 D N 1.350 121.773 120.400 0.038 0.000 3.082 34 D HA -0.159 4.481 4.640 0.000 0.000 0.234 34 D C 0.564 176.895 176.300 0.053 0.000 1.159 34 D CA 1.561 55.590 54.000 0.049 0.000 0.875 34 D CB -1.107 39.733 40.800 0.067 0.000 0.946 34 D HN 1.705 nan 8.370 nan 0.000 0.411 35 T N -0.406 114.172 114.554 0.041 0.000 4.039 35 T HA -0.211 4.139 4.350 0.000 0.000 0.352 35 T C 0.266 174.989 174.700 0.039 0.000 0.756 35 T CA 1.097 63.218 62.100 0.035 0.000 1.923 35 T CB -1.124 67.762 68.868 0.030 0.000 1.848 35 T HN 0.379 nan 8.240 nan 0.000 0.835 36 S N 0.829 116.558 115.700 0.047 0.000 2.565 36 S HA 0.737 5.207 4.470 0.000 0.000 0.290 36 S C 0.272 174.909 174.600 0.061 0.000 1.150 36 S CA -0.930 57.305 58.200 0.057 0.000 1.058 36 S CB 0.945 64.185 63.200 0.067 0.000 1.032 36 S HN 0.352 nan 8.310 nan 0.000 0.510 37 I N 1.847 122.456 120.570 0.065 0.000 2.418 37 I HA 0.345 4.515 4.170 0.000 0.000 0.287 37 I C -0.261 175.900 176.117 0.073 0.000 1.008 37 I CA -0.497 60.835 61.300 0.053 0.000 1.104 37 I CB 1.094 39.112 38.000 0.030 0.000 1.264 37 I HN 0.619 nan 8.210 nan 0.000 0.438 38 c N 5.554 124.188 118.600 0.056 0.000 2.411 38 c HA 0.843 5.413 4.570 0.000 0.000 0.330 38 c C 0.075 174.129 174.090 -0.059 0.000 1.224 38 c CA 0.232 56.571 56.329 0.017 0.000 1.770 38 c CB 1.080 43.586 42.510 -0.007 0.000 2.297 38 c HN 0.925 nan 8.230 nan 0.000 0.507 39 T N 5.013 119.513 114.554 -0.090 0.000 3.143 39 T HA 0.428 4.778 4.350 0.000 0.000 0.312 39 T C -0.330 174.292 174.700 -0.129 0.000 0.986 39 T CA -0.521 61.519 62.100 -0.100 0.000 1.024 39 T CB 0.864 69.695 68.868 -0.060 0.000 1.030 39 T HN 0.819 nan 8.240 nan 0.000 0.448 40 R N 1.250 121.653 120.500 -0.163 0.000 3.225 40 R HA -0.129 4.211 4.340 0.000 0.000 0.245 40 R C -0.456 175.745 176.300 -0.165 0.000 0.928 40 R CA 0.416 56.419 56.100 -0.162 0.000 0.632 40 R CB -1.613 28.625 30.300 -0.102 0.000 1.038 40 R HN 0.515 nan 8.270 nan 0.000 0.461 41 S N 0.012 115.560 115.700 -0.254 0.000 2.568 41 S HA 0.394 4.864 4.470 0.000 0.000 0.293 41 S C -0.458 173.919 174.600 -0.372 0.000 1.089 41 S CA -0.896 57.127 58.200 -0.295 0.000 0.945 41 S CB 2.515 65.494 63.200 -0.369 0.000 1.077 41 S HN 0.207 nan 8.310 nan 0.000 0.485 42 Q N 1.599 121.267 119.800 -0.220 0.000 2.333 42 Q HA 0.425 4.765 4.340 0.000 0.000 0.265 42 Q C -1.668 174.352 176.000 0.033 0.000 0.989 42 Q CA -0.510 55.240 55.803 -0.088 0.000 0.842 42 Q CB 1.268 30.029 28.738 0.037 0.000 1.262 42 Q HN 0.555 nan 8.270 nan 0.000 0.451 43 Y N 0.483 120.820 120.300 0.061 0.000 2.377 43 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 43 Y C 0.111 176.043 175.900 0.054 0.000 1.011 43 Y CA -1.339 56.792 58.100 0.051 0.000 1.093 43 Y CB 2.299 40.788 38.460 0.048 0.000 1.201 43 Y HN 0.391 nan 8.280 nan 0.000 0.455 44 S N 2.753 118.582 115.700 0.215 0.000 2.720 44 S HA 0.382 4.852 4.470 0.000 0.000 0.278 44 S C -0.998 173.656 174.600 0.091 0.000 1.172 44 S CA -0.679 57.598 58.200 0.127 0.000 1.019 44 S CB 0.175 63.433 63.200 0.096 0.000 1.049 44 S HN 0.783 nan 8.310 nan 0.000 0.483 45 D N 1.185 121.627 120.400 0.070 0.000 2.837 45 D HA -0.168 4.472 4.640 0.000 0.000 0.230 45 D C 0.036 176.357 176.300 0.035 0.000 1.152 45 D CA 1.477 55.505 54.000 0.046 0.000 0.736 45 D CB -1.296 39.529 40.800 0.042 0.000 1.084 45 D HN 0.741 nan 8.370 nan 0.000 0.429 46 A N 0.191 123.026 122.820 0.025 0.000 2.356 46 A HA 0.664 4.984 4.320 0.000 0.000 0.323 46 A C -0.084 177.450 177.584 -0.083 0.000 1.119 46 A CA -0.624 51.398 52.037 -0.025 0.000 0.790 46 A CB 1.498 20.472 19.000 -0.044 0.000 1.273 46 A HN 0.068 nan 8.150 nan 0.000 0.452 47 N N 0.470 119.117 118.700 -0.087 0.000 2.476 47 N HA 0.505 5.245 4.740 0.000 0.000 0.257 47 N C -1.643 173.784 175.510 -0.140 0.000 0.970 47 N CA -0.136 52.857 53.050 -0.094 0.000 0.938 47 N CB 1.447 39.906 38.487 -0.047 0.000 1.144 47 N HN 0.271 nan 8.380 nan 0.000 0.500 48 V N 4.156 123.951 119.914 -0.197 0.000 2.304 48 V HA 0.366 4.486 4.120 0.000 0.000 0.278 48 V C -0.088 175.969 176.094 -0.062 0.000 1.018 48 V CA -0.728 61.457 62.300 -0.191 0.000 0.814 48 V CB 0.802 32.357 31.823 -0.446 0.000 1.021 48 V HN 0.561 nan 8.190 nan 0.000 0.440 49 K N 3.696 124.112 120.400 0.027 0.000 2.292 49 K HA 0.415 4.735 4.320 0.000 0.000 0.257 49 K C -0.004 176.722 176.600 0.211 0.000 0.940 49 K CA -0.757 55.596 56.287 0.110 0.000 0.811 49 K CB 0.799 33.347 32.500 0.080 0.000 1.120 49 K HN 0.387 nan 8.250 nan 0.000 0.428 50 K N 1.248 121.735 120.400 0.145 0.000 3.156 50 K HA -0.133 4.187 4.320 0.000 0.000 0.266 50 K C -1.163 175.456 176.600 0.031 0.000 0.966 50 K CA 0.719 57.060 56.287 0.089 0.000 0.719 50 K CB -1.597 30.962 32.500 0.098 0.000 1.333 50 K HN 0.672 nan 8.250 nan 0.000 0.468 51 S N -1.004 114.722 115.700 0.043 0.000 2.632 51 S HA 0.696 5.166 4.470 0.000 0.000 0.289 51 S C -0.400 174.232 174.600 0.054 0.000 1.115 51 S CA -0.836 57.385 58.200 0.034 0.000 0.889 51 S CB 3.048 66.273 63.200 0.042 0.000 1.116 51 S HN 0.024 nan 8.310 nan 0.000 0.486 52 V N 2.194 122.141 119.914 0.054 0.000 2.531 52 V HA 0.745 4.865 4.120 0.000 0.000 0.301 52 V C -0.239 175.901 176.094 0.077 0.000 1.034 52 V CA -0.594 61.742 62.300 0.059 0.000 0.865 52 V CB 1.625 33.467 31.823 0.031 0.000 0.995 52 V HN 1.063 nan 8.190 nan 0.000 0.424 53 T N 0.400 115.010 114.554 0.094 0.000 2.886 53 T HA 0.744 5.094 4.350 0.000 0.000 0.292 53 T C -0.617 174.095 174.700 0.019 0.000 1.012 53 T CA -0.642 61.507 62.100 0.082 0.000 0.982 53 T CB 1.958 70.935 68.868 0.182 0.000 1.018 53 T HN 0.520 nan 8.240 nan 0.000 0.451 54 T N 2.610 117.157 114.554 -0.011 0.000 2.937 54 T HA 0.479 4.829 4.350 0.000 0.000 0.297 54 T C -1.012 173.658 174.700 -0.050 0.000 0.991 54 T CA -0.612 61.467 62.100 -0.035 0.000 0.990 54 T CB 0.910 69.764 68.868 -0.024 0.000 0.991 54 T HN 0.803 nan 8.240 nan 0.000 0.440 55 D N 0.793 121.153 120.400 -0.067 0.000 2.699 55 D HA -0.144 4.496 4.640 0.000 0.000 0.239 55 D C -0.299 175.954 176.300 -0.079 0.000 1.136 55 D CA 0.563 54.523 54.000 -0.066 0.000 0.668 55 D CB -1.409 39.361 40.800 -0.049 0.000 1.060 55 D HN 0.502 nan 8.370 nan 0.000 0.429 56 c N 0.920 119.463 118.600 -0.094 0.000 2.493 56 c HA 0.498 5.068 4.570 0.000 0.000 0.326 56 c C 0.582 174.614 174.090 -0.095 0.000 1.200 56 c CA -0.847 55.409 56.329 -0.123 0.000 1.739 56 c CB 1.885 44.317 42.510 -0.130 0.000 2.300 56 c HN 0.295 nan 8.230 nan 0.000 0.500 57 N N 2.661 121.295 118.700 -0.110 0.000 2.483 57 N HA 0.556 5.296 4.740 0.000 0.000 0.267 57 N C -1.490 174.008 175.510 -0.019 0.000 0.998 57 N CA -0.089 52.940 53.050 -0.035 0.000 0.918 57 N CB 0.753 39.223 38.487 -0.029 0.000 1.215 57 N HN 0.621 nan 8.380 nan 0.000 0.500 58 I N 1.917 122.556 120.570 0.116 0.000 2.410 58 I HA 0.233 4.403 4.170 0.000 0.000 0.286 58 I C -0.648 175.573 176.117 0.173 0.000 1.009 58 I CA -0.806 60.597 61.300 0.171 0.000 1.111 58 I CB 1.814 39.964 38.000 0.249 0.000 1.262 58 I HN 0.336 nan 8.210 nan 0.000 0.443 59 D N 6.347 126.832 120.400 0.140 0.000 2.375 59 D HA 0.277 4.917 4.640 0.000 0.000 0.247 59 D C -0.273 176.083 176.300 0.093 0.000 1.061 59 D CA -0.453 53.611 54.000 0.107 0.000 0.834 59 D CB 1.256 42.106 40.800 0.083 0.000 1.247 59 D HN 0.354 nan 8.370 nan 0.000 0.489 60 K N 1.456 121.900 120.400 0.073 0.000 3.490 60 K HA -0.138 4.182 4.320 0.000 0.000 0.273 60 K C -0.914 175.722 176.600 0.061 0.000 0.916 60 K CA 0.682 57.003 56.287 0.057 0.000 0.718 60 K CB -1.170 31.360 32.500 0.049 0.000 1.477 60 K HN 0.385 nan 8.250 nan 0.000 0.452 61 S N 0.257 115.993 115.700 0.060 0.000 2.627 61 S HA 0.475 4.945 4.470 0.000 0.000 0.283 61 S C -1.257 173.354 174.600 0.018 0.000 1.127 61 S CA -1.046 57.185 58.200 0.052 0.000 0.863 61 S CB 2.095 65.345 63.200 0.084 0.000 1.121 61 S HN 0.225 nan 8.310 nan 0.000 0.479 62 Q N 1.298 121.100 119.800 0.005 0.000 2.341 62 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 62 Q C -1.271 174.627 176.000 -0.170 0.000 1.013 62 Q CA -0.426 55.365 55.803 -0.021 0.000 0.798 62 Q CB 1.675 30.495 28.738 0.138 0.000 1.253 62 Q HN 0.388 nan 8.270 nan 0.000 0.457 63 V N 3.117 122.954 119.914 -0.129 0.000 2.513 63 V HA 0.560 4.680 4.120 0.000 0.000 0.299 63 V C -1.285 174.797 176.094 -0.020 0.000 1.035 63 V CA -0.865 61.356 62.300 -0.133 0.000 0.889 63 V CB 1.229 33.031 31.823 -0.034 0.000 0.988 63 V HN 0.669 nan 8.190 nan 0.000 0.440 64 Y N 4.188 124.355 120.300 -0.222 0.000 2.401 64 Y HA 0.523 5.073 4.550 0.000 0.000 0.330 64 Y C 0.068 175.907 175.900 -0.102 0.000 1.071 64 Y CA -1.888 56.131 58.100 -0.135 0.000 1.049 64 Y CB 1.462 39.854 38.460 -0.114 0.000 1.239 64 Y HN 0.551 nan 8.280 nan 0.000 0.437 65 L N 4.300 125.311 121.223 -0.353 0.000 3.742 65 L HA -0.269 4.071 4.340 0.000 0.000 0.431 65 L C -0.503 176.246 176.870 -0.201 0.000 1.220 65 L CA 1.329 55.936 54.840 -0.387 0.000 0.863 65 L CB -1.656 40.002 42.059 -0.669 0.000 1.751 65 L HN 0.744 nan 8.230 nan 0.000 0.922 66 T N -1.067 113.425 114.554 -0.104 0.000 2.887 66 T HA 0.545 4.895 4.350 0.000 0.000 0.288 66 T C 0.154 174.858 174.700 0.006 0.000 1.021 66 T CA -0.384 61.684 62.100 -0.052 0.000 1.000 66 T CB 2.159 70.996 68.868 -0.051 0.000 1.034 66 T HN 0.042 nan 8.240 nan 0.000 0.467 67 T N 1.690 116.257 114.554 0.023 0.000 2.770 67 T HA 0.465 4.815 4.350 0.000 0.000 0.283 67 T C -0.658 174.088 174.700 0.078 0.000 0.988 67 T CA -0.423 61.701 62.100 0.040 0.000 0.957 67 T CB 0.538 69.417 68.868 0.018 0.000 0.930 67 T HN 0.710 nan 8.240 nan 0.000 0.443 68 c N 4.078 122.730 118.600 0.087 0.000 2.379 68 c HA 0.781 5.351 4.570 0.000 0.000 0.323 68 c C -0.199 173.899 174.090 0.014 0.000 1.262 68 c CA -0.163 56.212 56.329 0.077 0.000 1.581 68 c CB -0.167 42.384 42.510 0.068 0.000 2.221 68 c HN 0.935 nan 8.230 nan 0.000 0.497 69 T N 3.572 118.124 114.554 -0.004 0.000 2.965 69 T HA 0.550 4.900 4.350 0.000 0.000 0.306 69 T C 0.457 175.136 174.700 -0.035 0.000 0.991 69 T CA 0.504 62.593 62.100 -0.018 0.000 1.001 69 T CB 1.039 69.904 68.868 -0.005 0.000 0.984 69 T HN 1.695 nan 8.240 nan 0.000 0.446 70 G N 2.827 111.595 108.800 -0.054 0.000 2.338 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.296 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.296 70 G C 0.135 174.994 174.900 -0.070 0.000 1.040 70 G CA 0.332 45.399 45.100 -0.055 0.000 1.004 70 G HN 0.749 nan 8.290 nan 0.000 0.509 71 S N -1.046 114.575 115.700 -0.132 0.000 2.745 71 S HA 0.804 5.274 4.470 0.000 0.000 0.306 71 S C -0.232 174.213 174.600 -0.257 0.000 1.137 71 S CA -0.777 57.322 58.200 -0.168 0.000 0.900 71 S CB 2.088 65.180 63.200 -0.181 0.000 1.176 71 S HN 0.430 nan 8.310 nan 0.000 0.520 72 Q N 0.602 120.273 119.800 -0.215 0.000 2.274 72 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 72 Q C -1.974 174.023 176.000 -0.006 0.000 1.015 72 Q CA -0.488 55.224 55.803 -0.151 0.000 0.775 72 Q CB 1.795 30.515 28.738 -0.030 0.000 1.256 72 Q HN 0.573 nan 8.270 nan 0.000 0.442 73 Y N 1.210 121.533 120.300 0.039 0.000 2.429 73 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 73 Y C 0.158 176.079 175.900 0.034 0.000 1.004 73 Y CA -1.472 56.646 58.100 0.030 0.000 1.075 73 Y CB 1.536 40.010 38.460 0.023 0.000 1.214 73 Y HN 0.473 nan 8.280 nan 0.000 0.455 74 N N 0.979 119.796 118.700 0.196 0.000 2.571 74 N HA 0.311 5.051 4.740 0.000 0.000 0.286 74 N C 0.025 175.587 175.510 0.088 0.000 1.138 74 N CA 0.384 53.505 53.050 0.119 0.000 0.859 74 N CB 1.525 40.064 38.487 0.087 0.000 1.414 74 N HN 0.884 nan 8.380 nan 0.000 0.529 75 G N 3.167 112.013 108.800 0.078 0.000 2.295 75 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 75 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 75 G C 0.107 175.040 174.900 0.054 0.000 1.055 75 G CA 0.977 46.112 45.100 0.058 0.000 0.922 75 G HN 0.751 nan 8.290 nan 0.000 0.503 76 I N -3.349 117.251 120.570 0.050 0.000 3.002 76 I HA 0.918 5.089 4.170 0.000 0.000 0.310 76 I C -0.705 175.432 176.117 0.032 0.000 1.087 76 I CA -2.191 59.124 61.300 0.027 0.000 1.017 76 I CB 2.208 40.186 38.000 -0.036 0.000 1.226 76 I HN 0.059 nan 8.210 nan 0.000 0.443 77 Y N 4.556 124.808 120.300 -0.080 0.000 2.350 77 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 77 Y C -1.432 174.400 175.900 -0.112 0.000 0.961 77 Y CA -0.884 57.170 58.100 -0.077 0.000 1.100 77 Y CB 1.491 39.925 38.460 -0.044 0.000 1.179 77 Y HN 0.686 nan 8.280 nan 0.000 0.454 78 I N 7.903 128.015 120.570 -0.764 0.000 2.569 78 I HA 0.591 4.761 4.170 0.000 0.000 0.290 78 I C -1.775 173.968 176.117 -0.624 0.000 1.088 78 I CA -0.853 60.105 61.300 -0.570 0.000 1.047 78 I CB 1.309 38.987 38.000 -0.536 0.000 1.237 78 I HN 0.857 nan 8.210 nan 0.000 0.421 79 R N 3.473 123.749 120.500 -0.372 0.000 2.725 79 R HA 0.624 4.964 4.340 0.000 0.000 0.277 79 R C -0.272 175.954 176.300 -0.123 0.000 0.987 79 R CA -0.412 55.565 56.100 -0.205 0.000 0.901 79 R CB 1.611 31.907 30.300 -0.007 0.000 1.207 79 R HN 0.508 nan 8.270 nan 0.000 0.463 80 S N -0.374 115.229 115.700 -0.162 0.000 3.473 80 S HA -0.210 4.260 4.470 0.000 0.000 0.339 80 S C -0.177 174.371 174.600 -0.088 0.000 1.148 80 S CA 1.386 59.506 58.200 -0.134 0.000 0.969 80 S CB -1.709 61.434 63.200 -0.095 0.000 0.936 80 S HN 0.737 nan 8.310 nan 0.000 0.530 81 S N -0.006 115.641 115.700 -0.088 0.000 2.766 81 S HA 0.822 5.292 4.470 0.000 0.000 0.307 81 S C 0.167 174.750 174.600 -0.029 0.000 1.121 81 S CA -0.721 57.445 58.200 -0.056 0.000 0.980 81 S CB 1.949 65.108 63.200 -0.068 0.000 1.159 81 S HN 0.278 nan 8.310 nan 0.000 0.546 82 T N 1.917 116.469 114.554 -0.003 0.000 2.991 82 T HA 0.646 4.997 4.350 0.000 0.000 0.303 82 T C -0.898 173.828 174.700 0.044 0.000 1.015 82 T CA -0.691 61.422 62.100 0.021 0.000 1.007 82 T CB 1.538 70.411 68.868 0.009 0.000 1.034 82 T HN 0.763 nan 8.240 nan 0.000 0.446 83 T N -0.032 114.572 114.554 0.083 0.000 2.886 83 T HA 0.792 5.142 4.350 0.000 0.000 0.292 83 T C -0.848 173.894 174.700 0.070 0.000 1.012 83 T CA -0.691 61.470 62.100 0.100 0.000 0.982 83 T CB 1.907 70.900 68.868 0.208 0.000 1.018 83 T HN 0.405 nan 8.240 nan 0.000 0.451 84 T N 1.586 116.168 114.554 0.047 0.000 2.921 84 T HA 0.648 4.998 4.350 0.000 0.000 0.297 84 T C 0.785 175.497 174.700 0.019 0.000 1.013 84 T CA 0.072 62.186 62.100 0.024 0.000 0.990 84 T CB 1.169 70.046 68.868 0.016 0.000 1.023 84 T HN 1.668 nan 8.240 nan 0.000 0.447 85 G N 2.622 111.425 108.800 0.005 0.000 2.393 85 G HA2 -0.133 3.827 3.960 0.000 0.000 0.299 85 G HA3 -0.133 3.827 3.960 0.000 0.000 0.299 85 G C 0.156 175.064 174.900 0.014 0.000 0.990 85 G CA 0.823 45.924 45.100 0.002 0.000 1.118 85 G HN 1.082 nan 8.290 nan 0.000 0.513 86 T N -2.268 112.300 114.554 0.023 0.000 2.916 86 T HA 0.683 5.033 4.350 0.000 0.000 0.305 86 T C -0.353 174.380 174.700 0.055 0.000 1.119 86 T CA 0.369 62.495 62.100 0.043 0.000 1.008 86 T CB 2.094 71.000 68.868 0.064 0.000 1.129 86 T HN 0.967 nan 8.240 nan 0.000 0.480 87 S N 3.133 118.868 115.700 0.058 0.000 2.437 87 S HA 0.735 5.205 4.470 0.000 0.000 0.305 87 S C -0.657 174.005 174.600 0.105 0.000 1.109 87 S CA -0.772 57.471 58.200 0.071 0.000 1.099 87 S CB -0.123 63.103 63.200 0.044 0.000 1.004 87 S HN 0.614 nan 8.310 nan 0.000 0.475 88 I N 4.192 124.862 120.570 0.167 0.000 2.465 88 I HA 0.512 4.682 4.170 0.000 0.000 0.291 88 I C 0.009 176.201 176.117 0.124 0.000 1.014 88 I CA -0.409 60.978 61.300 0.146 0.000 1.093 88 I CB 2.095 40.196 38.000 0.168 0.000 1.267 88 I HN 0.749 nan 8.210 nan 0.000 0.431 89 S N 3.443 119.188 115.700 0.076 0.000 2.752 89 S HA 0.970 5.440 4.470 0.000 0.000 0.284 89 S C -0.402 174.224 174.600 0.044 0.000 1.189 89 S CA -0.446 57.792 58.200 0.064 0.000 0.835 89 S CB 1.915 65.150 63.200 0.059 0.000 1.192 89 S HN 1.450 nan 8.310 nan 0.000 0.506 90 G N 0.854 109.677 108.800 0.039 0.000 3.444 90 G HA2 0.194 4.154 3.960 0.000 0.000 0.685 90 G HA3 0.194 4.154 3.960 0.000 0.000 0.685 90 G C -3.433 171.485 174.900 0.030 0.000 1.145 90 G CA -0.793 44.325 45.100 0.030 0.000 0.973 90 G HN 0.653 nan 8.290 nan 0.000 0.525 91 P HA 0.357 nan 4.420 nan 0.000 0.267 91 P C 1.345 178.659 177.300 0.022 0.000 1.200 91 P CA 1.874 64.989 63.100 0.025 0.000 0.772 91 P CB 0.728 32.440 31.700 0.020 0.000 0.855 92 G N 1.197 110.011 108.800 0.024 0.000 2.186 92 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 92 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 92 G C 0.497 175.413 174.900 0.027 0.000 0.982 92 G CA 0.109 45.220 45.100 0.018 0.000 0.670 92 G HN 0.863 nan 8.290 nan 0.000 0.533 93 c N 1.005 119.625 118.600 0.034 0.000 2.634 93 c HA 0.660 5.230 4.570 0.000 0.000 0.418 93 c C 0.945 175.070 174.090 0.058 0.000 1.373 93 c CA 0.454 56.804 56.329 0.034 0.000 1.756 93 c CB 0.451 42.976 42.510 0.025 0.000 2.589 93 c HN 1.083 nan 8.230 nan 0.000 0.602 94 S N 5.637 121.373 115.700 0.061 0.000 2.594 94 S HA 0.778 5.248 4.470 0.000 0.000 0.296 94 S C -0.957 173.691 174.600 0.080 0.000 1.124 94 S CA -0.619 57.654 58.200 0.123 0.000 1.011 94 S CB 0.530 63.796 63.200 0.109 0.000 1.016 94 S HN 0.767 nan 8.310 nan 0.000 0.485 95 I N 3.809 124.419 120.570 0.067 0.000 2.545 95 I HA 0.526 4.696 4.170 0.000 0.000 0.292 95 I C -0.645 175.480 176.117 0.013 0.000 1.040 95 I CA -0.559 60.746 61.300 0.007 0.000 1.068 95 I CB 2.455 40.417 38.000 -0.063 0.000 1.251 95 I HN 0.734 nan 8.210 nan 0.000 0.424 96 S N 1.517 117.231 115.700 0.022 0.000 2.572 96 S HA 0.464 4.934 4.470 0.000 0.000 0.274 96 S C -0.238 174.365 174.600 0.005 0.000 1.150 96 S CA -0.681 57.534 58.200 0.026 0.000 0.944 96 S CB 1.650 64.901 63.200 0.086 0.000 1.071 96 S HN 0.751 nan 8.310 nan 0.000 0.479 97 T N 0.136 114.681 114.554 -0.014 0.000 3.803 97 T HA -0.155 4.195 4.350 0.000 0.000 0.376 97 T C 0.256 174.948 174.700 -0.013 0.000 0.761 97 T CA 0.819 62.909 62.100 -0.017 0.000 1.962 97 T CB -2.732 66.132 68.868 -0.007 0.000 1.780 97 T HN 0.925 nan 8.240 nan 0.000 0.771 98 c N 0.510 119.099 118.600 -0.018 0.000 2.771 98 c HA 0.840 5.410 4.570 0.000 0.000 0.333 98 c C 0.697 174.781 174.090 -0.009 0.000 1.267 98 c CA -0.661 55.662 56.329 -0.011 0.000 1.721 98 c CB 2.365 44.870 42.510 -0.010 0.000 2.222 98 c HN 0.659 nan 8.230 nan 0.000 0.485 99 T N 2.007 116.560 114.554 -0.001 0.000 2.965 99 T HA 0.517 4.867 4.350 0.000 0.000 0.306 99 T C -0.850 173.857 174.700 0.012 0.000 0.991 99 T CA 0.044 62.147 62.100 0.005 0.000 1.001 99 T CB 0.282 69.152 68.868 0.003 0.000 0.984 99 T HN 0.416 nan 8.240 nan 0.000 0.446 100 I N 3.154 123.738 120.570 0.022 0.000 2.362 100 I HA 0.415 4.585 4.170 0.000 0.000 0.289 100 I C -0.036 176.100 176.117 0.033 0.000 0.994 100 I CA -0.631 60.686 61.300 0.029 0.000 1.158 100 I CB 1.783 39.806 38.000 0.038 0.000 1.315 100 I HN 0.459 nan 8.210 nan 0.000 0.451 101 T N 5.489 120.058 114.554 0.025 0.000 2.809 101 T HA 0.380 4.730 4.350 0.000 0.000 0.284 101 T C 0.263 174.975 174.700 0.020 0.000 0.992 101 T CA -0.683 61.430 62.100 0.021 0.000 0.957 101 T CB 1.126 70.003 68.868 0.015 0.000 0.942 101 T HN 0.598 nan 8.240 nan 0.000 0.439 102 R N 1.994 122.506 120.500 0.021 0.000 3.516 102 R HA -0.253 4.087 4.340 0.000 0.000 0.271 102 R C 1.148 177.461 176.300 0.021 0.000 1.098 102 R CA 0.712 56.823 56.100 0.018 0.000 0.732 102 R CB -2.316 27.991 30.300 0.013 0.000 1.152 102 R HN 1.342 nan 8.270 nan 0.000 0.455 103 G N -1.390 107.427 108.800 0.028 0.000 2.176 103 G HA2 -0.307 3.654 3.960 0.000 0.000 0.253 103 G HA3 -0.307 3.654 3.960 0.000 0.000 0.253 103 G C -0.059 174.855 174.900 0.024 0.000 0.979 103 G CA 0.098 45.216 45.100 0.029 0.000 0.641 103 G HN 0.691 nan 8.290 nan 0.000 0.530 104 V N 0.408 120.334 119.914 0.021 0.000 2.444 104 V HA 0.852 4.972 4.120 0.000 0.000 0.294 104 V C 0.350 176.453 176.094 0.016 0.000 1.022 104 V CA 0.088 62.398 62.300 0.017 0.000 0.850 104 V CB 1.230 33.060 31.823 0.013 0.000 0.992 104 V HN 1.594 nan 8.190 nan 0.000 0.426 105 A N 4.860 127.688 122.820 0.014 0.000 2.401 105 A HA 0.635 4.955 4.320 0.000 0.000 0.259 105 A C 0.624 178.213 177.584 0.009 0.000 1.103 105 A CA 0.337 52.381 52.037 0.011 0.000 0.789 105 A CB 0.299 19.304 19.000 0.010 0.000 1.035 105 A HN 1.420 nan 8.150 nan 0.000 0.491 106 T N 1.653 116.211 114.554 0.007 0.000 2.832 106 T HA 0.518 4.868 4.350 0.000 0.000 0.296 106 T C -2.377 172.325 174.700 0.004 0.000 0.968 106 T CA -1.413 60.690 62.100 0.005 0.000 1.107 106 T CB 0.274 69.145 68.868 0.004 0.000 0.916 106 T HN 0.425 nan 8.240 nan 0.000 0.517 107 P HA 0.441 nan 4.420 nan 0.000 0.265 107 P C -0.835 176.467 177.300 0.002 0.000 1.187 107 P CA 0.071 63.173 63.100 0.003 0.000 0.766 107 P CB 0.270 31.972 31.700 0.003 0.000 0.820 108 A N 1.663 124.484 122.820 0.002 0.000 2.596 108 A HA 0.534 4.854 4.320 0.000 0.000 0.305 108 A C 0.761 178.346 177.584 0.002 0.000 1.032 108 A CA -0.039 51.998 52.037 0.001 0.000 0.776 108 A CB 0.160 19.160 19.000 -0.000 0.000 1.253 108 A HN 0.417 nan 8.150 nan 0.000 0.402 109 A N 1.566 124.387 122.820 0.001 0.000 1.859 109 A HA 0.127 4.447 4.320 0.000 0.000 0.218 109 A C 2.380 179.966 177.584 0.003 0.000 1.209 109 A CA 3.212 55.250 52.037 0.002 0.000 0.639 109 A CB -1.115 17.886 19.000 0.002 0.000 0.835 109 A HN 2.395 nan 8.150 nan 0.000 0.450 110 A N -1.526 121.296 122.820 0.002 0.000 2.070 110 A HA -0.046 4.274 4.320 0.000 0.000 0.220 110 A C 1.575 179.162 177.584 0.006 0.000 1.159 110 A CA 0.980 53.019 52.037 0.004 0.000 0.656 110 A CB -1.382 17.619 19.000 0.002 0.000 0.800 110 A HN 0.917 nan 8.150 nan 0.000 0.453 111 c N 1.576 120.178 118.600 0.003 0.000 2.662 111 c HA 0.376 4.947 4.570 0.000 0.000 0.402 111 c C 0.505 174.600 174.090 0.008 0.000 1.397 111 c CA -0.257 56.074 56.329 0.004 0.000 1.575 111 c CB -1.792 40.719 42.510 0.002 0.000 2.406 111 c HN 0.450 nan 8.230 nan 0.000 0.609 112 K N 6.646 127.053 120.400 0.012 0.000 2.413 112 K HA 0.693 5.013 4.320 0.000 0.000 0.257 112 K C -1.181 175.430 176.600 0.017 0.000 0.946 112 K CA -0.530 55.766 56.287 0.016 0.000 0.823 112 K CB 0.764 33.277 32.500 0.022 0.000 1.109 112 K HN 0.797 nan 8.250 nan 0.000 0.427 113 I N 2.642 123.221 120.570 0.014 0.000 2.466 113 I HA 0.287 4.457 4.170 0.000 0.000 0.289 113 I C -0.927 175.199 176.117 0.014 0.000 1.026 113 I CA -0.744 60.564 61.300 0.014 0.000 1.078 113 I CB 2.266 40.272 38.000 0.009 0.000 1.249 113 I HN 0.518 nan 8.210 nan 0.000 0.429 114 S N 3.191 118.902 115.700 0.018 0.000 2.575 114 S HA 0.590 5.060 4.470 0.000 0.000 0.278 114 S C 0.381 174.991 174.600 0.015 0.000 1.139 114 S CA -0.262 57.946 58.200 0.014 0.000 0.954 114 S CB 1.860 65.067 63.200 0.012 0.000 1.054 114 S HN 1.128 nan 8.310 nan 0.000 0.483 115 G N 1.147 109.955 108.800 0.013 0.000 2.249 115 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 115 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 115 G C 0.119 175.030 174.900 0.017 0.000 1.036 115 G CA 0.177 45.285 45.100 0.014 0.000 0.824 115 G HN 0.838 nan 8.290 nan 0.000 0.504 116 c N 0.302 118.912 118.600 0.017 0.000 2.614 116 c HA 0.899 5.469 4.570 0.000 0.000 0.320 116 c C 0.582 174.685 174.090 0.021 0.000 1.200 116 c CA -0.151 56.190 56.329 0.019 0.000 1.700 116 c CB 1.820 44.340 42.510 0.015 0.000 2.275 116 c HN 1.116 nan 8.230 nan 0.000 0.492 117 S N 2.027 117.743 115.700 0.026 0.000 2.530 117 S HA 0.781 5.251 4.470 0.000 0.000 0.322 117 S C -1.069 173.551 174.600 0.033 0.000 1.085 117 S CA -0.516 57.700 58.200 0.026 0.000 1.096 117 S CB 0.284 63.499 63.200 0.026 0.000 0.988 117 S HN 0.612 nan 8.310 nan 0.000 0.466 118 L N 3.015 124.256 121.223 0.030 0.000 2.331 118 L HA 0.850 5.190 4.340 0.000 0.000 0.275 118 L C 0.079 176.968 176.870 0.032 0.000 1.022 118 L CA -0.555 54.307 54.840 0.036 0.000 0.812 118 L CB 2.003 44.082 42.059 0.033 0.000 1.257 118 L HN 0.987 nan 8.230 nan 0.000 0.435 119 S N 0.659 116.381 115.700 0.036 0.000 2.547 119 S HA 0.751 5.221 4.470 0.000 0.000 0.270 119 S C -0.710 173.907 174.600 0.028 0.000 1.150 119 S CA -0.824 57.393 58.200 0.028 0.000 0.850 119 S CB 1.506 64.722 63.200 0.025 0.000 1.118 119 S HN 0.792 nan 8.310 nan 0.000 0.461 120 A N 2.879 125.711 122.820 0.021 0.000 2.406 120 A HA 0.677 4.997 4.320 0.000 0.000 0.243 120 A C 0.182 177.775 177.584 0.014 0.000 1.082 120 A CA -0.314 51.733 52.037 0.017 0.000 0.786 120 A CB 0.035 19.043 19.000 0.013 0.000 1.029 120 A HN 0.877 nan 8.150 nan 0.000 0.495 121 M N 0.000 119.606 119.600 0.010 0.000 2.572 121 M HA 0.000 4.480 4.480 0.000 0.000 0.227 121 M CA 0.000 55.302 55.300 0.004 0.000 0.988 121 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 121 M HN 0.000 nan 8.290 nan 0.000 0.411