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 2gc4_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.722 174.700 0.036 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.036 0.000 0.612 8 D N 3.954 124.376 120.400 0.036 0.000 2.358 8 D HA 0.248 4.886 4.640 -0.003 0.000 0.258 8 D C -0.504 175.829 176.300 0.054 0.000 1.223 8 D CA -1.886 52.137 54.000 0.039 0.000 0.886 8 D CB 1.343 42.162 40.800 0.033 0.000 1.120 8 D HN 0.324 nan 8.370 nan 0.000 0.482 9 P HA -0.084 nan 4.420 nan 0.000 0.222 9 P C 0.870 178.211 177.300 0.068 0.000 1.147 9 P CA 0.630 63.771 63.100 0.067 0.000 0.790 9 P CB 0.444 32.174 31.700 0.050 0.000 0.780 10 R N -0.368 120.163 120.500 0.052 0.000 2.276 10 R HA 0.275 4.613 4.340 -0.003 0.000 0.196 10 R C 1.211 177.544 176.300 0.055 0.000 0.961 10 R CA -0.033 56.095 56.100 0.046 0.000 1.024 10 R CB -0.108 30.210 30.300 0.031 0.000 0.940 10 R HN 0.147 nan 8.270 nan 0.000 0.480 11 A N 1.756 124.614 122.820 0.063 0.000 2.366 11 A HA 0.095 4.413 4.320 -0.003 0.000 0.249 11 A C -0.122 177.519 177.584 0.095 0.000 1.084 11 A CA -0.354 51.721 52.037 0.064 0.000 0.794 11 A CB 0.264 19.295 19.000 0.052 0.000 1.034 11 A HN 0.142 nan 8.150 nan 0.000 0.491 12 K N 0.633 121.084 120.400 0.085 0.000 2.511 12 K HA -0.053 4.264 4.320 -0.003 0.000 0.280 12 K C -0.578 176.130 176.600 0.180 0.000 1.008 12 K CA 0.086 56.445 56.287 0.119 0.000 1.050 12 K CB 0.233 32.778 32.500 0.076 0.000 0.889 12 K HN 0.631 nan 8.250 nan 0.000 0.484 13 W N 5.002 126.319 121.300 0.029 0.000 2.251 13 W HA 0.172 4.830 4.660 -0.003 0.000 0.327 13 W C -1.034 175.519 176.519 0.057 0.000 1.361 13 W CA -0.190 57.183 57.345 0.047 0.000 1.234 13 W CB 0.580 30.074 29.460 0.056 0.000 1.212 13 W HN 0.163 nan 8.180 nan 0.000 0.557 14 V N 9.745 129.421 119.914 -0.396 0.000 2.350 14 V HA 0.295 4.413 4.120 -0.003 0.000 0.285 14 V C -1.576 174.078 176.094 -0.733 0.000 1.014 14 V CA -1.892 60.180 62.300 -0.380 0.000 0.831 14 V CB 1.122 32.827 31.823 -0.197 0.000 1.000 14 V HN 0.461 nan 8.190 nan 0.000 0.433 15 P HA 0.416 nan 4.420 nan 0.000 0.277 15 P C -1.304 175.859 177.300 -0.228 0.000 1.240 15 P CA -0.390 62.346 63.100 -0.606 0.000 0.798 15 P CB 1.388 32.964 31.700 -0.207 0.000 0.979 16 Q N -0.048 119.685 119.800 -0.112 0.000 2.484 16 Q HA 0.582 4.920 4.340 -0.003 0.000 0.285 16 Q C -1.229 174.864 176.000 0.156 0.000 1.097 16 Q CA -0.602 55.207 55.803 0.010 0.000 0.802 16 Q CB 1.039 29.790 28.738 0.021 0.000 1.444 16 Q HN 0.187 nan 8.270 nan 0.000 0.429 17 D N -0.286 120.219 120.400 0.175 0.000 2.945 17 D HA 0.259 4.897 4.640 -0.003 0.000 0.366 17 D C -0.781 175.688 176.300 0.281 0.000 1.352 17 D CA -0.106 54.091 54.000 0.328 0.000 0.810 17 D CB -0.135 40.753 40.800 0.148 0.000 1.170 17 D HN 0.678 nan 8.370 nan 0.000 0.461 18 N N -0.966 117.880 118.700 0.242 0.000 2.082 18 N HA 0.159 4.897 4.740 -0.003 0.000 0.228 18 N C -0.807 174.748 175.510 0.075 0.000 1.341 18 N CA -0.418 52.710 53.050 0.131 0.000 0.873 18 N CB 0.781 39.315 38.487 0.078 0.000 1.137 18 N HN -0.047 nan 8.380 nan 0.000 0.505 19 D N 0.744 121.192 120.400 0.080 0.000 2.470 19 D HA 0.134 4.772 4.640 -0.003 0.000 0.233 19 D C 0.498 176.704 176.300 -0.156 0.000 1.372 19 D CA -0.589 53.397 54.000 -0.025 0.000 0.994 19 D CB 1.192 42.008 40.800 0.028 0.000 1.377 19 D HN 0.185 nan 8.370 nan 0.000 0.586 20 I N 0.410 120.727 120.570 -0.422 0.000 3.111 20 I HA 0.020 4.188 4.170 -0.003 0.000 0.272 20 I C 1.035 177.099 176.117 -0.087 0.000 1.268 20 I CA 0.570 61.468 61.300 -0.669 0.000 1.467 20 I CB 0.108 37.677 38.000 -0.718 0.000 1.087 20 I HN 0.200 nan 8.210 nan 0.000 0.467 21 Q N 1.685 121.464 119.800 -0.033 0.000 2.360 21 Q HA 0.363 4.701 4.340 -0.003 0.000 0.202 21 Q C 0.656 176.705 176.000 0.082 0.000 0.915 21 Q CA 0.053 55.875 55.803 0.031 0.000 0.943 21 Q CB 0.499 29.237 28.738 0.000 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.402 122.498 122.820 0.134 0.000 2.303 22 A HA 0.187 4.505 4.320 -0.003 0.000 0.317 22 A C 0.756 178.514 177.584 0.291 0.000 1.149 22 A CA -0.637 51.500 52.037 0.166 0.000 0.822 22 A CB 0.826 19.910 19.000 0.139 0.000 1.131 22 A HN 0.376 nan 8.150 nan 0.000 0.493 23 c N 0.717 119.469 118.600 0.252 0.000 2.449 23 c HA -0.041 4.527 4.570 -0.003 0.000 0.283 23 c C 1.404 175.815 174.090 0.536 0.000 1.453 23 c CA 1.106 57.638 56.329 0.339 0.000 1.779 23 c CB -1.356 41.297 42.510 0.239 0.000 1.779 23 c HN 0.898 nan 8.230 nan 0.000 0.546 24 D N -1.409 119.224 120.400 0.388 0.000 2.342 24 D HA -0.013 4.625 4.640 -0.003 0.000 0.221 24 D C 0.268 176.668 176.300 0.166 0.000 1.101 24 D CA -0.446 53.683 54.000 0.215 0.000 0.837 24 D CB -0.716 39.998 40.800 -0.142 0.000 0.938 24 D HN 0.482 nan 8.370 nan 0.000 0.508 25 Y N 2.621 123.057 120.300 0.226 0.000 2.526 25 Y HA 0.036 4.584 4.550 -0.004 0.000 0.330 25 Y C 1.764 177.749 175.900 0.141 0.000 1.156 25 Y CA -1.116 57.024 58.100 0.066 0.000 1.419 25 Y CB 0.537 38.923 38.460 -0.124 0.000 1.250 25 Y HN 0.160 nan 8.280 nan 0.000 0.540 26 W N 6.181 127.160 121.300 -0.536 0.000 2.308 26 W HA -0.243 4.416 4.660 -0.002 0.000 0.301 26 W C 0.735 177.174 176.519 -0.134 0.000 1.220 26 W CA 1.765 58.968 57.345 -0.237 0.000 1.240 26 W CB -0.502 28.768 29.460 -0.316 0.000 1.142 26 W HN 0.621 nan 8.180 nan 0.000 0.521 27 R N -0.094 119.520 120.500 -1.477 0.000 2.280 27 R HA -0.076 4.262 4.340 -0.003 0.000 0.207 27 R C 1.074 177.293 176.300 -0.136 0.000 1.043 27 R CA 0.851 56.338 56.100 -1.022 0.000 1.006 27 R CB -0.477 29.138 30.300 -1.141 0.000 0.885 27 R HN 0.276 nan 8.270 nan 0.000 0.467 28 H N -0.318 118.831 119.070 0.131 0.000 2.567 28 H HA 0.041 4.595 4.556 -0.003 0.000 0.294 28 H C 1.831 177.155 175.328 -0.007 0.000 1.050 28 H CA -0.579 55.603 56.048 0.223 0.000 1.168 28 H CB -0.507 29.411 29.762 0.261 0.000 1.422 28 H HN 0.321 nan 8.280 nan 0.000 0.562 29 c N -1.051 117.563 118.600 0.023 0.000 2.409 29 c HA 0.036 4.604 4.570 -0.003 0.000 0.288 29 c C 1.673 175.498 174.090 -0.442 0.000 1.395 29 c CA 0.714 56.703 56.329 -0.566 0.000 1.792 29 c CB -0.596 41.800 42.510 -0.190 0.000 1.847 29 c HN 0.409 nan 8.230 nan 0.000 0.534 30 S N -0.699 114.849 115.700 -0.253 0.000 2.941 30 S HA 0.419 4.887 4.470 -0.003 0.000 0.248 30 S C -0.214 173.892 174.600 -0.823 0.000 0.962 30 S CA -0.528 57.432 58.200 -0.400 0.000 1.092 30 S CB -0.455 62.652 63.200 -0.154 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.799 121.946 120.570 -0.704 0.000 2.581 31 I HA 0.429 4.597 4.170 -0.003 0.000 0.288 31 I C -0.824 175.085 176.117 -0.346 0.000 1.047 31 I CA -0.040 60.874 61.300 -0.642 0.000 1.374 31 I CB 0.915 38.764 38.000 -0.253 0.000 1.423 31 I HN 0.183 nan 8.210 nan 0.000 0.549 32 D N 4.793 125.038 120.400 -0.258 0.000 2.575 32 D HA 0.630 5.267 4.640 -0.003 0.000 0.250 32 D C -0.197 175.985 176.300 -0.196 0.000 1.279 32 D CA 0.588 54.466 54.000 -0.203 0.000 0.925 32 D CB 1.373 42.052 40.800 -0.201 0.000 1.261 32 D HN 0.864 nan 8.370 nan 0.000 0.567 33 G N 3.757 112.466 108.800 -0.153 0.000 2.246 33 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.196 33 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.196 33 G C -1.112 173.816 174.900 0.047 0.000 1.180 33 G CA -0.682 44.364 45.100 -0.091 0.000 1.291 33 G HN 0.561 nan 8.290 nan 0.000 0.508 34 N N 0.049 118.846 118.700 0.163 0.000 2.242 34 N HA 0.526 5.264 4.740 -0.003 0.000 0.292 34 N C -0.859 174.628 175.510 -0.038 0.000 1.125 34 N CA -0.630 52.434 53.050 0.024 0.000 0.783 34 N CB 2.491 40.969 38.487 -0.015 0.000 1.558 34 N HN 0.437 nan 8.380 nan 0.000 0.472 35 I N 1.482 121.996 120.570 -0.092 0.000 2.436 35 I HA 0.024 4.192 4.170 -0.003 0.000 0.289 35 I C 1.557 177.625 176.117 -0.081 0.000 1.083 35 I CA -0.393 60.837 61.300 -0.116 0.000 1.372 35 I CB 0.356 38.273 38.000 -0.139 0.000 1.408 35 I HN 0.607 nan 8.210 nan 0.000 0.516 36 c N 3.808 122.370 118.600 -0.062 0.000 2.403 36 c HA -0.193 4.375 4.570 -0.003 0.000 0.282 36 c C 2.299 176.368 174.090 -0.035 0.000 1.297 36 c CA 1.174 57.470 56.329 -0.056 0.000 1.785 36 c CB -1.050 41.442 42.510 -0.029 0.000 1.963 36 c HN 0.890 nan 8.230 nan 0.000 0.507 37 D N -0.583 119.801 120.400 -0.026 0.000 2.309 37 D HA -0.107 4.531 4.640 -0.003 0.000 0.212 37 D C 1.593 177.880 176.300 -0.023 0.000 0.968 37 D CA 0.951 54.937 54.000 -0.023 0.000 0.882 37 D CB -0.127 40.657 40.800 -0.027 0.000 0.918 37 D HN 0.502 nan 8.370 nan 0.000 0.503 38 c N -0.188 118.395 118.600 -0.028 0.000 2.626 38 c HA 0.230 4.798 4.570 -0.003 0.000 0.266 38 c C 1.523 175.606 174.090 -0.011 0.000 1.317 38 c CA 0.460 56.777 56.329 -0.021 0.000 1.716 38 c CB -1.252 41.242 42.510 -0.027 0.000 1.819 38 c HN 0.406 nan 8.230 nan 0.000 0.578 39 S N -1.176 114.523 115.700 -0.002 0.000 2.941 39 S HA 0.487 4.955 4.470 -0.003 0.000 0.251 39 S C 0.886 175.517 174.600 0.050 0.000 1.029 39 S CA 0.597 58.825 58.200 0.048 0.000 1.062 39 S CB 0.084 63.344 63.200 0.100 0.000 0.977 39 S HN 0.837 nan 8.310 nan 0.000 0.552 40 G N -0.127 108.680 108.800 0.013 0.000 2.179 40 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.220 40 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.220 40 G C 0.558 175.446 174.900 -0.020 0.000 0.990 40 G CA -0.111 44.986 45.100 -0.004 0.000 0.646 40 G HN 1.079 nan 8.290 nan 0.000 0.517 41 G N -0.237 108.552 108.800 -0.018 0.000 2.773 41 G HA2 0.878 4.835 3.960 -0.003 0.000 0.186 41 G HA3 0.878 4.835 3.960 -0.003 0.000 0.186 41 G C 0.400 175.287 174.900 -0.023 0.000 1.411 41 G CA 0.923 46.008 45.100 -0.026 0.000 1.054 41 G HN 1.748 nan 8.290 nan 0.000 0.579 42 S N -2.245 113.442 115.700 -0.021 0.000 2.819 42 S HA 0.380 4.848 4.470 -0.003 0.000 0.299 42 S C 0.881 175.473 174.600 -0.015 0.000 1.192 42 S CA -0.078 58.108 58.200 -0.022 0.000 0.847 42 S CB 1.011 64.197 63.200 -0.024 0.000 1.224 42 S HN 0.779 nan 8.310 nan 0.000 0.537 43 L N 1.375 122.585 121.223 -0.022 0.000 2.079 43 L HA 0.041 4.379 4.340 -0.003 0.000 0.210 43 L C 2.060 178.935 176.870 0.010 0.000 1.081 43 L CA 2.948 57.786 54.840 -0.005 0.000 0.752 43 L CB -0.892 41.142 42.059 -0.041 0.000 0.896 43 L HN 1.087 nan 8.230 nan 0.000 0.433 44 T N -4.736 109.813 114.554 -0.009 0.000 3.091 44 T HA 0.318 4.666 4.350 -0.003 0.000 0.277 44 T C 0.344 175.036 174.700 -0.013 0.000 0.996 44 T CA -0.431 61.661 62.100 -0.012 0.000 0.897 44 T CB -0.583 68.271 68.868 -0.023 0.000 1.109 44 T HN 0.320 nan 8.240 nan 0.000 0.534 45 N N -0.236 118.456 118.700 -0.014 0.000 2.292 45 N HA 0.609 5.347 4.740 -0.003 0.000 0.303 45 N C -1.118 174.377 175.510 -0.025 0.000 1.140 45 N CA -0.817 52.221 53.050 -0.019 0.000 0.788 45 N CB 1.630 40.103 38.487 -0.022 0.000 1.361 45 N HN 0.133 nan 8.380 nan 0.000 0.489 46 c N 1.601 120.180 118.600 -0.035 0.000 2.534 46 c HA 0.428 4.996 4.570 -0.003 0.000 0.385 46 c C -1.850 172.195 174.090 -0.075 0.000 1.264 46 c CA -0.866 55.431 56.329 -0.053 0.000 2.342 46 c CB 0.114 42.584 42.510 -0.067 0.000 2.564 46 c HN 0.582 nan 8.230 nan 0.000 0.603 47 P HA 0.249 nan 4.420 nan 0.000 0.272 47 P C -2.571 174.615 177.300 -0.190 0.000 1.230 47 P CA -0.816 62.207 63.100 -0.128 0.000 0.788 47 P CB -0.212 31.408 31.700 -0.133 0.000 0.949 48 P HA 0.074 nan 4.420 nan 0.000 0.266 48 P C 0.985 178.163 177.300 -0.202 0.000 1.195 48 P CA 1.151 64.174 63.100 -0.127 0.000 0.768 48 P CB 0.082 31.741 31.700 -0.067 0.000 0.838 49 G N 1.165 109.883 108.800 -0.137 0.000 2.253 49 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.251 49 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.251 49 G C 0.449 175.239 174.900 -0.183 0.000 0.998 49 G CA 0.490 45.539 45.100 -0.086 0.000 0.621 49 G HN 0.839 nan 8.290 nan 0.000 0.524 50 T N -1.035 113.272 114.554 -0.412 0.000 2.881 50 T HA 0.693 5.041 4.350 -0.003 0.000 0.278 50 T C -0.229 174.383 174.700 -0.146 0.000 0.982 50 T CA -0.411 61.467 62.100 -0.371 0.000 0.989 50 T CB 2.055 70.623 68.868 -0.501 0.000 1.058 50 T HN 0.175 nan 8.240 nan 0.000 0.529 51 K N 1.421 121.771 120.400 -0.083 0.000 2.244 51 K HA 0.465 4.783 4.320 -0.003 0.000 0.260 51 K C -0.834 175.750 176.600 -0.025 0.000 0.951 51 K CA -0.977 55.289 56.287 -0.034 0.000 0.826 51 K CB 1.777 34.276 32.500 -0.002 0.000 1.108 51 K HN 0.608 nan 8.250 nan 0.000 0.433 52 L N 2.567 123.781 121.223 -0.015 0.000 2.313 52 L HA 0.320 4.658 4.340 -0.003 0.000 0.282 52 L C -0.123 176.763 176.870 0.028 0.000 1.092 52 L CA 0.025 54.866 54.840 0.001 0.000 0.831 52 L CB 0.498 42.556 42.059 -0.003 0.000 1.159 52 L HN 0.774 nan 8.230 nan 0.000 0.442 53 A N 3.264 126.113 122.820 0.048 0.000 2.332 53 A HA 0.493 4.811 4.320 -0.003 0.000 0.258 53 A C 1.091 178.724 177.584 0.080 0.000 1.087 53 A CA 0.275 52.362 52.037 0.083 0.000 0.802 53 A CB 0.220 19.293 19.000 0.121 0.000 1.042 53 A HN 0.939 nan 8.150 nan 0.000 0.489 54 T N -1.340 113.273 114.554 0.099 0.000 3.042 54 T HA 0.462 4.809 4.350 -0.003 0.000 0.245 54 T C 0.903 175.642 174.700 0.065 0.000 1.029 54 T CA 0.711 62.851 62.100 0.068 0.000 1.120 54 T CB -0.372 68.532 68.868 0.061 0.000 0.917 54 T HN 1.186 nan 8.240 nan 0.000 0.467 55 A N 1.561 124.462 122.820 0.134 0.000 2.287 55 A HA 0.806 5.124 4.320 -0.003 0.000 0.273 55 A C 0.448 178.053 177.584 0.034 0.000 1.091 55 A CA -0.008 52.091 52.037 0.102 0.000 0.817 55 A CB 0.575 19.750 19.000 0.291 0.000 1.069 55 A HN 1.198 nan 8.150 nan 0.000 0.492 59 A N 0.469 123.487 122.820 0.332 0.000 2.589 59 A HA 0.889 5.207 4.320 -0.003 0.000 0.296 59 A C -0.618 177.098 177.584 0.220 0.000 1.062 59 A CA 0.129 52.355 52.037 0.314 0.000 0.686 59 A CB 1.615 20.830 19.000 0.357 0.000 1.282 59 A HN 2.243 nan 8.150 nan 0.000 0.404 60 S N 0.524 116.322 115.700 0.163 0.000 2.411 60 S HA 0.505 4.973 4.470 -0.003 0.000 0.294 60 S C -0.348 174.381 174.600 0.214 0.000 1.115 60 S CA -0.321 57.977 58.200 0.164 0.000 1.071 60 S CB -0.750 62.510 63.200 0.099 0.000 0.967 60 S HN 0.856 nan 8.310 nan 0.000 0.488 61 c N 5.563 124.351 118.600 0.314 0.000 2.355 61 c HA 0.435 5.002 4.570 -0.003 0.000 0.332 61 c C -0.289 174.118 174.090 0.530 0.000 1.255 61 c CA -0.978 55.612 56.329 0.435 0.000 1.792 61 c CB -0.176 42.611 42.510 0.462 0.000 2.300 61 c HN 0.896 nan 8.230 nan 0.000 0.515 62 Y N 3.583 124.083 120.300 0.333 0.000 2.359 62 Y HA 0.284 4.832 4.550 -0.004 0.000 0.334 62 Y C 0.353 176.267 175.900 0.024 0.000 1.058 62 Y CA 0.201 58.395 58.100 0.157 0.000 1.244 62 Y CB 0.241 38.766 38.460 0.109 0.000 1.187 62 Y HN 0.732 nan 8.280 nan 0.000 0.510 63 N N 8.812 126.949 118.700 -0.939 0.000 2.439 63 N HA 0.243 4.981 4.740 -0.003 0.000 0.249 63 N C -2.091 172.646 175.510 -1.289 0.000 1.003 63 N CA -2.559 49.602 53.050 -1.483 0.000 0.942 63 N CB 1.425 38.907 38.487 -1.675 0.000 1.115 63 N HN 0.434 nan 8.380 nan 0.000 0.505 64 P HA -0.059 nan 4.420 nan 0.000 0.226 64 P C 0.830 177.911 177.300 -0.365 0.000 1.153 64 P CA 0.956 63.758 63.100 -0.496 0.000 0.777 64 P CB 0.453 32.048 31.700 -0.176 0.000 0.794 65 T N 0.919 115.215 114.554 -0.430 0.000 2.770 65 T HA -0.091 4.257 4.350 -0.003 0.000 0.263 65 T C 1.130 175.695 174.700 -0.226 0.000 1.039 65 T CA 1.992 63.931 62.100 -0.268 0.000 1.142 65 T CB -0.539 68.183 68.868 -0.243 0.000 0.868 65 T HN 0.342 nan 8.240 nan 0.000 0.435 66 D N -0.528 119.701 120.400 -0.285 0.000 2.431 66 D HA 0.267 4.905 4.640 -0.003 0.000 0.213 66 D C 1.325 177.511 176.300 -0.189 0.000 1.130 66 D CA 0.442 54.335 54.000 -0.178 0.000 0.834 66 D CB -0.569 40.168 40.800 -0.106 0.000 0.985 66 D HN 0.369 nan 8.370 nan 0.000 0.504 67 G N 0.243 108.854 108.800 -0.315 0.000 2.187 67 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.261 67 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.261 67 G C 0.064 174.867 174.900 -0.161 0.000 1.000 67 G CA 0.363 45.327 45.100 -0.227 0.000 0.718 67 G HN 0.417 nan 8.290 nan 0.000 0.519 68 Q N -0.263 119.369 119.800 -0.281 0.000 2.215 68 Q HA 0.630 4.968 4.340 -0.003 0.000 0.256 68 Q C -0.367 175.461 176.000 -0.286 0.000 0.972 68 Q CA -0.381 55.265 55.803 -0.261 0.000 0.889 68 Q CB 1.882 30.398 28.738 -0.370 0.000 1.281 68 Q HN 0.195 nan 8.270 nan 0.000 0.456 69 S N 1.187 116.742 115.700 -0.243 0.000 2.437 69 S HA 0.564 5.032 4.470 -0.003 0.000 0.305 69 S C -1.134 173.346 174.600 -0.200 0.000 1.109 69 S CA -0.460 57.707 58.200 -0.054 0.000 1.099 69 S CB 0.299 63.541 63.200 0.071 0.000 1.004 69 S HN 0.296 nan 8.310 nan 0.000 0.475 70 Y N 1.286 121.682 120.300 0.160 0.000 2.509 70 Y HA 0.558 5.105 4.550 -0.004 0.000 0.341 70 Y C -0.182 175.809 175.900 0.153 0.000 1.038 70 Y CA -1.172 57.030 58.100 0.170 0.000 1.089 70 Y CB 0.868 39.488 38.460 0.267 0.000 1.241 70 Y HN 0.440 nan 8.280 nan 0.000 0.468 71 L N 4.204 125.572 121.223 0.242 0.000 2.281 71 L HA 0.391 4.729 4.340 -0.003 0.000 0.285 71 L C -1.023 175.886 176.870 0.065 0.000 1.074 71 L CA -0.142 54.782 54.840 0.141 0.000 0.817 71 L CB -0.085 42.032 42.059 0.098 0.000 1.168 71 L HN 0.379 nan 8.230 nan 0.000 0.434 72 I N 5.012 125.562 120.570 -0.033 0.000 2.359 72 I HA 0.410 4.578 4.170 -0.003 0.000 0.294 72 I C 0.303 176.181 176.117 -0.397 0.000 0.987 72 I CA -0.635 60.495 61.300 -0.283 0.000 1.225 72 I CB 1.272 38.966 38.000 -0.510 0.000 1.366 72 I HN 0.680 nan 8.210 nan 0.000 0.466 73 A N 6.954 129.562 122.820 -0.353 0.000 2.341 73 A HA 0.444 4.762 4.320 -0.003 0.000 0.326 73 A C -0.890 176.525 177.584 -0.282 0.000 1.402 73 A CA -0.419 51.463 52.037 -0.259 0.000 0.957 73 A CB -0.355 18.556 19.000 -0.148 0.000 1.151 73 A HN 0.522 nan 8.150 nan 0.000 0.533 74 Y N 2.610 122.895 120.300 -0.024 0.000 2.532 74 Y HA 0.151 4.698 4.550 -0.004 0.000 0.337 74 Y C 1.064 176.996 175.900 0.054 0.000 1.274 74 Y CA 0.318 58.437 58.100 0.030 0.000 1.817 74 Y CB -0.302 38.198 38.460 0.067 0.000 1.769 74 Y HN 0.573 nan 8.280 nan 0.000 0.447 75 R N 1.286 121.862 120.500 0.128 0.000 2.441 75 R HA 0.209 4.547 4.340 -0.003 0.000 0.284 75 R C -0.584 175.819 176.300 0.172 0.000 1.070 75 R CA -0.645 55.534 56.100 0.132 0.000 1.047 75 R CB 0.669 31.004 30.300 0.059 0.000 1.016 75 R HN 0.365 nan 8.270 nan 0.000 0.477 76 D N 0.808 121.325 120.400 0.196 0.000 2.277 76 D HA 0.222 4.860 4.640 -0.003 0.000 0.250 76 D C -0.512 175.817 176.300 0.047 0.000 1.032 76 D CA -0.372 53.721 54.000 0.156 0.000 0.947 76 D CB 1.418 42.364 40.800 0.243 0.000 1.159 76 D HN 0.417 nan 8.370 nan 0.000 0.460 77 c N 1.681 120.258 118.600 -0.039 0.000 2.281 77 c HA 0.573 5.141 4.570 -0.003 0.000 0.325 77 c C 0.443 174.484 174.090 -0.082 0.000 1.282 77 c CA -0.713 55.581 56.329 -0.059 0.000 1.640 77 c CB -0.523 41.950 42.510 -0.062 0.000 2.288 77 c HN 0.557 nan 8.230 nan 0.000 0.507 78 c N 0.936 119.507 118.600 -0.048 0.000 2.871 78 c HA 0.930 5.498 4.570 -0.003 0.000 0.351 78 c C 1.227 175.330 174.090 0.022 0.000 1.338 78 c CA 0.453 56.775 56.329 -0.013 0.000 1.686 78 c CB 0.675 43.187 42.510 0.003 0.000 2.135 78 c HN 1.232 nan 8.230 nan 0.000 0.476 79 G N -0.382 108.459 108.800 0.068 0.000 2.132 79 G HA2 -0.179 3.778 3.960 -0.003 0.000 0.234 79 G HA3 -0.179 3.778 3.960 -0.003 0.000 0.234 79 G C -0.692 174.350 174.900 0.236 0.000 0.989 79 G CA 0.395 45.562 45.100 0.112 0.000 0.676 79 G HN 0.661 nan 8.290 nan 0.000 0.522 80 Y N -0.657 119.600 120.300 -0.073 0.000 2.588 80 Y HA 0.637 5.187 4.550 -0.001 0.000 0.343 80 Y C 0.173 176.086 175.900 0.022 0.000 1.065 80 Y CA -1.632 56.415 58.100 -0.089 0.000 1.038 80 Y CB 1.442 39.709 38.460 -0.321 0.000 1.297 80 Y HN 0.121 nan 8.280 nan 0.000 0.467 81 N N 0.378 119.159 118.700 0.137 0.000 2.444 81 N HA 0.088 4.826 4.740 -0.003 0.000 0.255 81 N C -0.714 174.946 175.510 0.250 0.000 1.255 81 N CA -0.026 53.105 53.050 0.134 0.000 0.933 81 N CB 1.006 39.527 38.487 0.057 0.000 1.143 81 N HN 0.543 nan 8.380 nan 0.000 0.453 82 V N 2.287 122.304 119.914 0.171 0.000 2.720 82 V HA -0.084 4.034 4.120 -0.003 0.000 0.307 82 V C 1.722 177.856 176.094 0.067 0.000 1.071 82 V CA 1.095 63.469 62.300 0.123 0.000 1.199 82 V CB 0.260 32.180 31.823 0.161 0.000 0.900 82 V HN 0.919 nan 8.190 nan 0.000 0.494 83 S N 4.522 120.128 115.700 -0.158 0.000 2.382 83 S HA 0.003 4.470 4.470 -0.003 0.000 0.228 83 S C 1.698 176.287 174.600 -0.019 0.000 1.027 83 S CA 1.360 59.484 58.200 -0.126 0.000 0.991 83 S CB -0.626 62.327 63.200 -0.413 0.000 0.823 83 S HN 2.591 nan 8.310 nan 0.000 0.469 84 G N 1.064 109.851 108.800 -0.021 0.000 2.179 84 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 84 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 84 G C 0.114 175.011 174.900 -0.005 0.000 0.977 84 G CA 0.270 45.371 45.100 0.003 0.000 0.641 84 G HN 0.696 nan 8.290 nan 0.000 0.533 85 R N -1.216 119.269 120.500 -0.025 0.000 2.589 85 R HA 0.566 4.904 4.340 -0.003 0.000 0.293 85 R C 0.768 177.052 176.300 -0.027 0.000 0.963 85 R CA -0.251 55.838 56.100 -0.019 0.000 0.905 85 R CB 1.275 31.565 30.300 -0.016 0.000 1.144 85 R HN 0.633 nan 8.270 nan 0.000 0.459 86 c N 2.031 120.623 118.600 -0.014 0.000 3.514 86 c HA -0.071 4.497 4.570 -0.003 0.000 0.286 86 c C -1.836 172.242 174.090 -0.020 0.000 1.302 86 c CA -0.722 55.599 56.329 -0.013 0.000 2.239 86 c CB -2.328 40.169 42.510 -0.022 0.000 1.429 86 c HN 0.644 nan 8.230 nan 0.000 0.565 87 P HA 0.525 nan 4.420 nan 0.000 0.279 87 P C -0.195 177.098 177.300 -0.011 0.000 1.239 87 P CA 0.165 63.258 63.100 -0.011 0.000 0.789 87 P CB 1.075 32.772 31.700 -0.006 0.000 0.933 88 c N 2.978 121.561 118.600 -0.030 0.000 3.170 88 c HA 0.623 5.190 4.570 -0.003 0.000 0.319 88 c C -0.832 173.221 174.090 -0.061 0.000 1.260 88 c CA -0.382 55.932 56.329 -0.024 0.000 1.374 88 c CB 1.629 44.125 42.510 -0.023 0.000 1.739 88 c HN 0.585 nan 8.230 nan 0.000 0.479 89 L N 4.041 125.229 121.223 -0.057 0.000 2.555 89 L HA 0.587 4.925 4.340 -0.003 0.000 0.264 89 L C -1.384 175.411 176.870 -0.126 0.000 0.972 89 L CA 0.093 54.872 54.840 -0.102 0.000 0.876 89 L CB 0.681 42.689 42.059 -0.084 0.000 1.216 89 L HN 0.730 nan 8.230 nan 0.000 0.415 90 N N 2.081 120.654 118.700 -0.211 0.000 2.292 90 N HA 0.716 5.454 4.740 -0.003 0.000 0.303 90 N C -0.464 174.862 175.510 -0.306 0.000 1.140 90 N CA -0.084 52.765 53.050 -0.335 0.000 0.788 90 N CB 2.298 40.436 38.487 -0.581 0.000 1.361 90 N HN 0.557 nan 8.380 nan 0.000 0.489 91 T N -2.529 111.851 114.554 -0.290 0.000 3.748 91 T HA 0.195 4.543 4.350 -0.003 0.000 0.281 91 T C -0.462 174.134 174.700 -0.172 0.000 0.977 91 T CA -0.615 61.367 62.100 -0.196 0.000 1.056 91 T CB -0.023 68.769 68.868 -0.127 0.000 1.138 91 T HN 0.136 nan 8.240 nan 0.000 0.498 92 E N 1.730 121.793 120.200 -0.227 0.000 2.292 92 E HA 0.380 4.728 4.350 -0.003 0.000 0.265 92 E C 1.434 177.978 176.600 -0.093 0.000 1.093 92 E CA 0.880 57.195 56.400 -0.141 0.000 0.922 92 E CB 0.485 30.099 29.700 -0.142 0.000 1.001 92 E HN 0.833 nan 8.360 nan 0.000 0.444 93 G N 3.344 112.087 108.800 -0.094 0.000 2.162 93 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.260 93 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.260 93 G C 0.328 175.143 174.900 -0.142 0.000 0.976 93 G CA 0.339 45.353 45.100 -0.143 0.000 0.655 93 G HN 0.507 nan 8.290 nan 0.000 0.533 94 E N 0.483 120.636 120.200 -0.079 0.000 2.324 94 E HA 0.419 4.766 4.350 -0.003 0.000 0.271 94 E C 0.630 177.213 176.600 -0.029 0.000 1.028 94 E CA -0.043 56.343 56.400 -0.024 0.000 0.890 94 E CB 0.227 29.903 29.700 -0.039 0.000 1.004 94 E HN 0.472 nan 8.360 nan 0.000 0.431 95 L N 5.139 126.371 121.223 0.016 0.000 2.332 95 L HA 0.472 4.810 4.340 -0.003 0.000 0.269 95 L C -2.030 174.790 176.870 -0.083 0.000 1.016 95 L CA -2.374 52.440 54.840 -0.042 0.000 0.809 95 L CB 1.186 43.233 42.059 -0.020 0.000 1.280 95 L HN 0.387 nan 8.230 nan 0.000 0.447 96 P HA -0.062 nan 4.420 nan 0.000 0.271 96 P C 0.734 177.904 177.300 -0.216 0.000 1.238 96 P CA -0.180 62.795 63.100 -0.208 0.000 0.794 96 P CB 0.657 32.203 31.700 -0.258 0.000 0.959 97 V N 1.599 121.482 119.914 -0.052 0.000 2.688 97 V HA -0.236 3.882 4.120 -0.003 0.000 0.256 97 V C 1.430 177.559 176.094 0.057 0.000 1.084 97 V CA 1.784 64.097 62.300 0.021 0.000 1.103 97 V CB -1.504 30.352 31.823 0.055 0.000 0.688 97 V HN 0.573 nan 8.190 nan 0.000 0.480 98 Y N -0.626 119.711 120.300 0.061 0.000 2.578 98 Y HA 0.373 4.921 4.550 -0.004 0.000 0.297 98 Y C 1.243 177.187 175.900 0.073 0.000 1.176 98 Y CA -0.271 57.864 58.100 0.057 0.000 1.315 98 Y CB -0.145 38.340 38.460 0.042 0.000 1.031 98 Y HN 0.040 nan 8.280 nan 0.000 0.524 99 R N 1.805 122.210 120.500 -0.159 0.000 2.738 99 R HA 0.221 4.559 4.340 -0.003 0.000 0.280 99 R C -2.247 174.065 176.300 0.020 0.000 1.456 99 R CA -1.973 54.093 56.100 -0.057 0.000 1.612 99 R CB 0.248 30.482 30.300 -0.110 0.000 1.286 99 R HN 0.198 nan 8.270 nan 0.000 0.660 100 P HA -0.234 nan 4.420 nan 0.000 0.217 100 P C 0.976 178.377 177.300 0.168 0.000 1.148 100 P CA 1.309 64.532 63.100 0.205 0.000 0.828 100 P CB 0.347 32.200 31.700 0.256 0.000 0.783 101 E N -0.119 120.023 120.200 -0.097 0.000 2.209 101 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 101 E C 0.768 177.061 176.600 -0.510 0.000 0.993 101 E CA 1.178 57.330 56.400 -0.414 0.000 0.819 101 E CB -0.907 28.404 29.700 -0.648 0.000 0.745 101 E HN 0.311 nan 8.360 nan 0.000 0.477 102 F N 0.695 120.668 119.950 0.039 0.000 2.724 102 F HA 0.448 4.973 4.527 -0.003 0.000 0.310 102 F C 0.603 176.446 175.800 0.071 0.000 1.107 102 F CA -0.545 57.478 58.000 0.038 0.000 1.218 102 F CB 0.691 39.693 39.000 0.003 0.000 1.042 102 F HN -0.019 nan 8.300 nan 0.000 0.540 103 A N 1.142 124.130 122.820 0.279 0.000 2.289 103 A HA 0.389 4.707 4.320 -0.003 0.000 0.298 103 A C 0.795 178.564 177.584 0.307 0.000 1.208 103 A CA -0.464 51.710 52.037 0.228 0.000 0.845 103 A CB -0.032 19.072 19.000 0.173 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.003 119.791 118.700 0.147 0.000 2.238 104 N HA 0.015 4.753 4.740 -0.003 0.000 0.222 104 N C -0.806 174.685 175.510 -0.032 0.000 1.133 104 N CA -0.325 52.791 53.050 0.110 0.000 0.854 104 N CB 0.496 38.981 38.487 -0.004 0.000 1.041 104 N HN 0.523 nan 8.380 nan 0.000 0.510 105 D N 0.879 121.237 120.400 -0.070 0.000 2.346 105 D HA 0.160 4.798 4.640 -0.003 0.000 0.206 105 D C 0.687 176.851 176.300 -0.226 0.000 1.001 105 D CA 0.104 54.020 54.000 -0.138 0.000 0.871 105 D CB 0.830 41.568 40.800 -0.103 0.000 0.943 105 D HN 0.386 nan 8.370 nan 0.000 0.518 106 I N 2.042 122.425 120.570 -0.312 0.000 2.588 106 I HA -0.050 4.118 4.170 -0.003 0.000 0.283 106 I C 0.517 176.211 176.117 -0.704 0.000 1.119 106 I CA -0.318 60.630 61.300 -0.587 0.000 1.419 106 I CB 1.045 38.450 38.000 -0.990 0.000 1.394 106 I HN -0.243 nan 8.210 nan 0.000 0.562 107 I N 6.201 126.441 120.570 -0.551 0.000 2.329 107 I HA -0.034 4.134 4.170 -0.003 0.000 0.295 107 I C -0.210 175.627 176.117 -0.468 0.000 1.109 107 I CA -0.131 60.941 61.300 -0.380 0.000 1.297 107 I CB -0.478 37.371 38.000 -0.253 0.000 1.433 107 I HN 0.593 nan 8.210 nan 0.000 0.509 108 W N 5.756 127.031 121.300 -0.041 0.000 1.438 108 W HA 0.177 4.835 4.660 -0.003 0.000 0.455 108 W C 0.862 177.346 176.519 -0.058 0.000 0.656 108 W CA -0.558 56.778 57.345 -0.014 0.000 2.049 108 W CB 0.391 29.909 29.460 0.096 0.000 1.683 108 W HN 0.555 nan 8.180 nan 0.000 0.228 109 c N 0.554 119.091 118.600 -0.106 0.000 3.038 109 c HA 0.191 4.759 4.570 -0.003 0.000 0.279 109 c C 0.848 174.901 174.090 -0.061 0.000 1.276 109 c CA -0.679 55.604 56.329 -0.077 0.000 1.697 109 c CB -1.420 41.013 42.510 -0.127 0.000 2.032 109 c HN 0.209 nan 8.230 nan 0.000 0.636 110 F N 1.357 121.416 119.950 0.182 0.000 2.629 110 F HA 0.383 4.908 4.527 -0.004 0.000 0.377 110 F C 1.602 177.469 175.800 0.112 0.000 1.101 110 F CA 1.845 59.930 58.000 0.142 0.000 1.301 110 F CB -0.224 38.887 39.000 0.185 0.000 1.062 110 F HN 0.410 nan 8.300 nan 0.000 0.583 111 G N 0.945 109.901 108.800 0.260 0.000 2.217 111 G HA2 -0.125 3.832 3.960 -0.003 0.000 0.246 111 G HA3 -0.125 3.832 3.960 -0.003 0.000 0.246 111 G C 0.307 175.268 174.900 0.102 0.000 0.990 111 G CA -0.247 44.947 45.100 0.157 0.000 0.627 111 G HN 1.098 nan 8.290 nan 0.000 0.522 112 A N 0.451 123.326 122.820 0.092 0.000 2.445 112 A HA 0.547 4.865 4.320 -0.003 0.000 0.242 112 A C 0.642 178.254 177.584 0.047 0.000 1.075 112 A CA 0.819 52.889 52.037 0.055 0.000 0.777 112 A CB 0.272 19.295 19.000 0.038 0.000 1.013 112 A HN 0.753 nan 8.150 nan 0.000 0.493 113 E N 0.806 121.026 120.200 0.033 0.000 2.437 113 E HA 0.061 4.409 4.350 -0.003 0.000 0.263 113 E C -0.496 176.121 176.600 0.028 0.000 1.030 113 E CA 0.415 56.832 56.400 0.028 0.000 0.934 113 E CB 0.163 29.874 29.700 0.019 0.000 0.943 113 E HN 0.665 nan 8.360 nan 0.000 0.444 114 D N 2.570 122.987 120.400 0.028 0.000 3.012 114 D HA -0.208 4.430 4.640 -0.003 0.000 0.222 114 D C -0.575 175.742 176.300 0.029 0.000 1.167 114 D CA 1.321 55.336 54.000 0.026 0.000 0.854 114 D CB -1.135 39.678 40.800 0.022 0.000 1.107 114 D HN 0.719 nan 8.370 nan 0.000 0.421 115 D N -2.336 118.087 120.400 0.038 0.000 2.811 115 D HA -0.208 4.430 4.640 -0.003 0.000 0.231 115 D C 0.422 176.740 176.300 0.030 0.000 1.157 115 D CA 1.298 55.325 54.000 0.045 0.000 0.716 115 D CB -1.417 39.411 40.800 0.046 0.000 1.077 115 D HN 0.683 nan 8.370 nan 0.000 0.428 116 A N 0.171 123.006 122.820 0.025 0.000 2.524 116 A HA 0.241 4.559 4.320 -0.003 0.000 0.250 116 A C 1.344 178.926 177.584 -0.003 0.000 1.078 116 A CA 0.459 52.506 52.037 0.017 0.000 0.761 116 A CB 0.341 19.355 19.000 0.023 0.000 1.012 116 A HN 0.187 nan 8.150 nan 0.000 0.500 117 M N 1.917 121.509 119.600 -0.014 0.000 2.289 117 M HA 0.072 4.550 4.480 -0.003 0.000 0.335 117 M C 0.733 177.018 176.300 -0.026 0.000 0.961 117 M CA 0.385 55.651 55.300 -0.056 0.000 1.018 117 M CB -0.506 32.048 32.600 -0.076 0.000 1.678 117 M HN 0.813 nan 8.290 nan 0.000 0.589 118 T N -1.029 113.535 114.554 0.016 0.000 2.910 118 T HA 0.317 4.665 4.350 -0.003 0.000 0.293 118 T C -0.586 174.171 174.700 0.095 0.000 1.015 118 T CA -0.361 61.772 62.100 0.055 0.000 1.094 118 T CB 1.367 70.269 68.868 0.057 0.000 0.968 118 T HN 0.182 nan 8.240 nan 0.000 0.521 119 Y N 1.913 122.225 120.300 0.019 0.000 2.336 119 Y HA 0.340 4.887 4.550 -0.005 0.000 0.335 119 Y C 0.926 176.890 175.900 0.106 0.000 1.046 119 Y CA -0.415 57.706 58.100 0.035 0.000 1.198 119 Y CB 0.930 39.382 38.460 -0.014 0.000 1.182 119 Y HN 0.993 nan 8.280 nan 0.000 0.502 120 H N 4.078 122.685 119.070 -0.773 0.000 2.373 120 H HA 0.286 4.840 4.556 -0.003 0.000 0.290 120 H C -0.202 174.675 175.328 -0.752 0.000 0.989 120 H CA 0.924 56.664 56.048 -0.514 0.000 1.250 120 H CB 0.450 30.055 29.762 -0.261 0.000 1.477 120 H HN 0.709 nan 8.280 nan 0.000 0.551 121 c N -1.479 116.536 118.600 -0.976 0.000 3.295 121 c HA 0.733 5.301 4.570 -0.003 0.000 0.341 121 c C -0.869 173.072 174.090 -0.248 0.000 1.418 121 c CA -0.628 55.350 56.329 -0.586 0.000 1.240 121 c CB 1.390 43.672 42.510 -0.379 0.000 1.562 121 c HN 0.404 nan 8.230 nan 0.000 0.457 122 T N 1.796 116.368 114.554 0.031 0.000 2.841 122 T HA 0.687 5.035 4.350 -0.003 0.000 0.283 122 T C -0.106 174.660 174.700 0.110 0.000 1.000 122 T CA -0.281 61.910 62.100 0.151 0.000 0.977 122 T CB 1.155 70.181 68.868 0.263 0.000 0.979 122 T HN 0.931 nan 8.240 nan 0.000 0.446 123 I N -0.763 119.880 120.570 0.121 0.000 2.793 123 I HA 0.749 4.917 4.170 -0.003 0.000 0.313 123 I C -0.101 176.087 176.117 0.119 0.000 0.998 123 I CA -0.746 60.609 61.300 0.092 0.000 1.140 123 I CB 1.816 39.839 38.000 0.038 0.000 1.327 123 I HN 0.405 nan 8.210 nan 0.000 0.491 124 S N 3.676 119.427 115.700 0.084 0.000 2.143 124 S HA 0.368 4.836 4.470 -0.003 0.000 0.188 124 S C -2.409 172.110 174.600 -0.136 0.000 1.431 124 S CA -0.915 57.273 58.200 -0.019 0.000 1.253 124 S CB -0.126 63.178 63.200 0.174 0.000 1.137 124 S HN 0.573 nan 8.310 nan 0.000 0.457 125 P HA 0.377 nan 4.420 nan 0.000 0.282 125 P C -0.494 176.719 177.300 -0.146 0.000 1.249 125 P CA -0.496 62.533 63.100 -0.118 0.000 0.806 125 P CB 1.041 32.695 31.700 -0.075 0.000 0.984 126 I N 2.550 123.060 120.570 -0.100 0.000 2.395 126 I HA 0.043 4.211 4.170 -0.003 0.000 0.289 126 I C 1.591 177.704 176.117 -0.006 0.000 1.023 126 I CA -0.309 60.965 61.300 -0.043 0.000 1.350 126 I CB 1.459 39.447 38.000 -0.019 0.000 1.409 126 I HN 0.195 nan 8.210 nan 0.000 0.507 127 V N 2.241 122.164 119.914 0.015 0.000 3.528 127 V HA 0.677 4.795 4.120 -0.003 0.000 0.294 127 V C 0.540 176.664 176.094 0.051 0.000 1.404 127 V CA 0.335 62.643 62.300 0.015 0.000 1.065 127 V CB -0.217 31.596 31.823 -0.017 0.000 0.904 127 V HN 0.935 nan 8.190 nan 0.000 0.435 128 G N -0.330 108.534 108.800 0.107 0.000 2.320 128 G HA2 0.264 4.222 3.960 -0.003 0.000 0.297 128 G HA3 0.264 4.222 3.960 -0.003 0.000 0.297 128 G C -1.587 173.406 174.900 0.156 0.000 1.344 128 G CA -0.970 44.200 45.100 0.117 0.000 0.851 128 G HN 0.142 nan 8.290 nan 0.000 0.567 129 K N -0.085 120.355 120.400 0.066 0.000 2.218 129 K HA 0.680 4.998 4.320 -0.003 0.000 0.276 129 K C 0.642 177.219 176.600 -0.039 0.000 1.022 129 K CA 0.286 56.529 56.287 -0.073 0.000 0.946 129 K CB 1.520 33.935 32.500 -0.142 0.000 1.000 129 K HN 0.782 nan 8.250 nan 0.000 0.468 130 A N 1.814 124.594 122.820 -0.065 0.000 3.687 130 A HA 0.569 4.886 4.320 -0.003 0.000 0.164 130 A C -0.327 177.241 177.584 -0.026 0.000 1.564 130 A CA -0.315 51.719 52.037 -0.004 0.000 0.896 130 A CB 0.468 19.498 19.000 0.049 0.000 1.731 130 A HN 0.643 nan 8.150 nan 0.000 0.607 131 S N 0.000 115.700 115.700 -0.001 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 131 S CB 0.000 63.201 63.200 0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517