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 2hhg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXPQTITRGI KAXLDEANSS IETLTTADAI ALHKSGASDV VIVDIRDPRE DATA SEQUENCE IERDGKIPGS FSCTRGXLEF WIDPQSPYAK PIFQEDKKFV FYCAGGLRSA DATA SEQUENCE LAAKTAQDXG LKPVAHIEGG FGAWRDAGGP IE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 Q N 0.883 120.680 119.800 -0.005 0.000 2.361 3 Q HA 0.404 4.735 4.340 -0.015 0.000 0.276 3 Q C 0.082 176.078 176.000 -0.006 0.000 1.022 3 Q CA 0.679 56.478 55.803 -0.006 0.000 0.898 3 Q CB 0.549 29.282 28.738 -0.007 0.000 1.246 3 Q HN 0.569 nan 8.270 nan 0.000 0.410 4 T N -0.356 114.194 114.554 -0.006 0.000 2.821 4 T HA 0.461 4.803 4.350 -0.015 0.000 0.307 4 T C 0.130 174.826 174.700 -0.006 0.000 1.034 4 T CA -0.806 61.291 62.100 -0.006 0.000 0.953 4 T CB 0.300 69.165 68.868 -0.005 0.000 0.968 4 T HN 0.255 nan 8.240 nan 0.000 0.462 5 I N 5.067 125.633 120.570 -0.007 0.000 2.325 5 I HA 0.235 4.397 4.170 -0.015 0.000 0.291 5 I C 1.566 177.678 176.117 -0.007 0.000 1.019 5 I CA -0.468 60.827 61.300 -0.008 0.000 1.302 5 I CB 0.818 38.813 38.000 -0.008 0.000 1.401 5 I HN 0.919 nan 8.210 nan 0.000 0.485 6 T N 2.817 117.366 114.554 -0.008 0.000 3.001 6 T HA 0.187 4.528 4.350 -0.015 0.000 0.251 6 T C 0.803 175.498 174.700 -0.009 0.000 1.040 6 T CA -0.220 61.876 62.100 -0.008 0.000 0.985 6 T CB 0.440 69.304 68.868 -0.007 0.000 1.011 6 T HN 0.526 nan 8.240 nan 0.000 0.509 7 R N 0.603 121.097 120.500 -0.010 0.000 2.507 7 R HA 0.608 4.939 4.340 -0.015 0.000 0.298 7 R C -0.320 175.972 176.300 -0.013 0.000 1.087 7 R CA -0.503 55.589 56.100 -0.012 0.000 0.917 7 R CB 1.118 31.409 30.300 -0.014 0.000 1.173 7 R HN 0.295 nan 8.270 nan 0.000 0.472 8 G N 2.298 111.090 108.800 -0.012 0.000 2.887 8 G HA2 0.270 4.221 3.960 -0.015 0.000 0.277 8 G HA3 0.270 4.221 3.960 -0.015 0.000 0.277 8 G C 0.970 175.862 174.900 -0.014 0.000 1.346 8 G CA -0.761 44.332 45.100 -0.012 0.000 1.058 8 G HN 0.673 nan 8.290 nan 0.000 0.535 9 I N -1.665 118.897 120.570 -0.013 0.000 2.454 9 I HA 0.001 4.162 4.170 -0.015 0.000 0.254 9 I C 2.269 178.379 176.117 -0.011 0.000 1.156 9 I CA 1.560 62.851 61.300 -0.015 0.000 1.433 9 I CB -0.090 37.903 38.000 -0.012 0.000 1.082 9 I HN 0.487 nan 8.210 nan 0.000 0.432 10 K N 2.182 122.578 120.400 -0.007 0.000 2.032 10 K HA -0.076 4.236 4.320 -0.015 0.000 0.209 10 K C 1.449 178.045 176.600 -0.007 0.000 1.048 10 K CA 1.249 57.534 56.287 -0.003 0.000 0.927 10 K CB -0.222 32.278 32.500 -0.001 0.000 0.712 10 K HN 0.517 nan 8.250 nan 0.000 0.441 14 D N 1.450 121.843 120.400 -0.011 0.000 2.097 14 D HA -0.169 4.462 4.640 -0.015 0.000 0.195 14 D C 1.702 177.996 176.300 -0.009 0.000 0.989 14 D CA 1.697 55.695 54.000 -0.003 0.000 0.827 14 D CB 0.147 40.946 40.800 -0.001 0.000 0.966 14 D HN 0.400 nan 8.370 nan 0.000 0.456 15 E N 0.478 120.667 120.200 -0.017 0.000 2.085 15 E HA -0.149 4.192 4.350 -0.015 0.000 0.194 15 E C 2.062 178.645 176.600 -0.028 0.000 0.994 15 E CA 1.095 57.483 56.400 -0.021 0.000 0.801 15 E CB -0.038 29.646 29.700 -0.026 0.000 0.743 15 E HN 0.206 nan 8.360 nan 0.000 0.453 16 A N 1.725 124.519 122.820 -0.044 0.000 1.855 16 A HA -0.194 4.117 4.320 -0.015 0.000 0.215 16 A C 1.909 179.465 177.584 -0.048 0.000 1.191 16 A CA 1.367 53.364 52.037 -0.066 0.000 0.613 16 A CB -0.517 18.418 19.000 -0.108 0.000 0.829 16 A HN 0.128 nan 8.150 nan 0.000 0.442 17 N N 0.763 119.444 118.700 -0.032 0.000 2.094 17 N HA -0.155 4.577 4.740 -0.015 0.000 0.191 17 N C 1.940 177.470 175.510 0.032 0.000 1.023 17 N CA 1.964 55.022 53.050 0.014 0.000 0.857 17 N CB -0.480 38.029 38.487 0.037 0.000 1.013 17 N HN 0.631 nan 8.380 nan 0.000 0.426 18 S N -1.329 114.382 115.700 0.019 0.000 2.561 18 S HA 0.157 4.619 4.470 -0.015 0.000 0.225 18 S C 1.636 176.250 174.600 0.022 0.000 0.977 18 S CA 0.349 58.562 58.200 0.023 0.000 0.926 18 S CB 0.182 63.391 63.200 0.015 0.000 0.769 18 S HN 0.058 nan 8.310 nan 0.000 0.533 19 S N 0.999 116.709 115.700 0.017 0.000 2.512 19 S HA 0.449 4.910 4.470 -0.015 0.000 0.216 19 S C 0.585 175.205 174.600 0.033 0.000 1.006 19 S CA -0.386 57.825 58.200 0.017 0.000 0.915 19 S CB -0.044 63.156 63.200 -0.000 0.000 0.824 19 S HN 0.771 nan 8.310 nan 0.000 0.497 20 I N -0.790 119.808 120.570 0.046 0.000 2.957 20 I HA 0.579 4.740 4.170 -0.015 0.000 0.310 20 I C -0.468 175.723 176.117 0.124 0.000 1.063 20 I CA -1.023 60.326 61.300 0.082 0.000 1.033 20 I CB 1.687 39.728 38.000 0.068 0.000 1.230 20 I HN -0.162 nan 8.210 nan 0.000 0.447 21 E N 2.381 122.673 120.200 0.153 0.000 2.217 21 E HA 0.182 4.523 4.350 -0.015 0.000 0.279 21 E C -0.960 175.780 176.600 0.234 0.000 1.068 21 E CA -0.299 56.198 56.400 0.161 0.000 0.882 21 E CB 0.763 30.549 29.700 0.143 0.000 1.039 21 E HN 0.659 nan 8.360 nan 0.000 0.418 22 T N 6.024 120.693 114.554 0.192 0.000 2.738 22 T HA 0.196 4.538 4.350 -0.015 0.000 0.298 22 T C -0.351 174.376 174.700 0.045 0.000 0.962 22 T CA -0.554 61.625 62.100 0.132 0.000 0.972 22 T CB 0.252 69.209 68.868 0.148 0.000 0.928 22 T HN 0.351 nan 8.240 nan 0.000 0.474 23 L N 5.687 126.919 121.223 0.014 0.000 2.290 23 L HA 0.374 4.706 4.340 -0.015 0.000 0.284 23 L C 0.995 177.867 176.870 0.003 0.000 1.078 23 L CA -0.162 54.697 54.840 0.032 0.000 0.815 23 L CB 0.517 42.617 42.059 0.067 0.000 1.162 23 L HN 0.737 nan 8.230 nan 0.000 0.435 24 T N 0.681 115.242 114.554 0.012 0.000 2.903 24 T HA 0.047 4.388 4.350 -0.015 0.000 0.314 24 T C 1.288 175.995 174.700 0.012 0.000 1.078 24 T CA 0.224 62.326 62.100 0.003 0.000 1.114 24 T CB 0.284 69.151 68.868 -0.002 0.000 0.987 24 T HN 0.759 nan 8.240 nan 0.000 0.548 25 T N 2.104 116.661 114.554 0.004 0.000 2.720 25 T HA -0.101 4.240 4.350 -0.015 0.000 0.268 25 T C 2.413 177.067 174.700 -0.078 0.000 1.037 25 T CA 1.419 63.523 62.100 0.006 0.000 1.144 25 T CB -0.833 68.025 68.868 -0.016 0.000 0.864 25 T HN 0.840 nan 8.240 nan 0.000 0.444 26 A N 1.988 124.757 122.820 -0.086 0.000 1.902 26 A HA -0.141 4.170 4.320 -0.015 0.000 0.217 26 A C 2.133 179.669 177.584 -0.080 0.000 1.181 26 A CA 1.675 53.644 52.037 -0.114 0.000 0.623 26 A CB -0.619 18.331 19.000 -0.084 0.000 0.818 26 A HN 0.341 nan 8.150 nan 0.000 0.443 27 D N 0.083 120.465 120.400 -0.030 0.000 2.144 27 D HA -0.020 4.611 4.640 -0.015 0.000 0.200 27 D C 2.217 178.537 176.300 0.034 0.000 0.978 27 D CA 1.457 55.457 54.000 0.001 0.000 0.833 27 D CB -0.417 40.394 40.800 0.017 0.000 0.961 27 D HN 0.416 nan 8.370 nan 0.000 0.470 28 A N 0.639 123.501 122.820 0.070 0.000 1.902 28 A HA -0.123 4.188 4.320 -0.015 0.000 0.217 28 A C 2.358 180.064 177.584 0.203 0.000 1.181 28 A CA 0.833 52.988 52.037 0.195 0.000 0.623 28 A CB -0.678 18.516 19.000 0.323 0.000 0.818 28 A HN 0.186 nan 8.150 nan 0.000 0.443 29 I N -0.267 120.230 120.570 -0.123 0.000 2.179 29 I HA -0.284 3.877 4.170 -0.015 0.000 0.242 29 I C 2.976 179.045 176.117 -0.080 0.000 1.088 29 I CA 1.079 62.141 61.300 -0.396 0.000 1.357 29 I CB -0.335 37.244 38.000 -0.703 0.000 1.051 29 I HN 0.361 nan 8.210 nan 0.000 0.409 30 A N 0.629 123.416 122.820 -0.055 0.000 1.902 30 A HA -0.219 4.092 4.320 -0.015 0.000 0.217 30 A C 2.250 179.858 177.584 0.041 0.000 1.181 30 A CA 1.497 53.527 52.037 -0.011 0.000 0.623 30 A CB -0.796 18.192 19.000 -0.021 0.000 0.818 30 A HN 0.383 nan 8.150 nan 0.000 0.443 31 L N -0.639 120.627 121.223 0.072 0.000 2.012 31 L HA -0.217 4.114 4.340 -0.015 0.000 0.210 31 L C 2.422 179.362 176.870 0.116 0.000 1.073 31 L CA 2.706 57.596 54.840 0.085 0.000 0.748 31 L CB -0.810 41.308 42.059 0.099 0.000 0.891 31 L HN 0.638 nan 8.230 nan 0.000 0.431 32 H N 0.160 119.295 119.070 0.109 0.000 2.321 32 H HA -0.171 4.376 4.556 -0.015 0.000 0.300 32 H C 2.043 177.419 175.328 0.079 0.000 1.087 32 H CA 2.089 58.220 56.048 0.139 0.000 1.319 32 H CB 0.230 30.182 29.762 0.318 0.000 1.379 32 H HN 0.388 nan 8.280 nan 0.000 0.501 33 K N 0.396 120.900 120.400 0.174 0.000 2.209 33 K HA -0.081 4.230 4.320 -0.015 0.000 0.204 33 K C 2.320 178.924 176.600 0.007 0.000 1.048 33 K CA 1.248 57.586 56.287 0.084 0.000 0.940 33 K CB 0.026 32.562 32.500 0.060 0.000 0.729 33 K HN 0.293 nan 8.250 nan 0.000 0.451 34 S N -0.655 115.045 115.700 0.000 0.000 2.515 34 S HA 0.024 4.485 4.470 -0.015 0.000 0.231 34 S C 1.458 176.033 174.600 -0.041 0.000 0.987 34 S CA 0.744 58.935 58.200 -0.016 0.000 0.936 34 S CB 0.137 63.332 63.200 -0.007 0.000 0.766 34 S HN 0.452 nan 8.310 nan 0.000 0.528 35 G N 0.467 109.220 108.800 -0.080 0.000 2.184 35 G HA2 0.131 4.082 3.960 -0.015 0.000 0.206 35 G HA3 0.131 4.082 3.960 -0.015 0.000 0.206 35 G C 0.549 175.378 174.900 -0.117 0.000 0.995 35 G CA 0.164 45.199 45.100 -0.108 0.000 0.651 35 G HN 1.748 nan 8.290 nan 0.000 0.511 36 A N -0.828 121.938 122.820 -0.090 0.000 2.640 36 A HA 0.025 4.337 4.320 -0.015 0.000 0.300 36 A C 1.005 178.543 177.584 -0.075 0.000 1.499 36 A CA 1.744 53.741 52.037 -0.067 0.000 0.759 36 A CB -1.930 17.027 19.000 -0.072 0.000 1.048 36 A HN 1.918 nan 8.150 nan 0.000 0.450 37 S N 1.072 116.734 115.700 -0.063 0.000 2.537 37 S HA 0.354 4.815 4.470 -0.015 0.000 0.286 37 S C 0.848 175.406 174.600 -0.071 0.000 1.299 37 S CA 0.481 58.643 58.200 -0.063 0.000 1.067 37 S CB 0.299 63.471 63.200 -0.047 0.000 0.864 37 S HN 0.704 nan 8.310 nan 0.000 0.494 38 D N 0.183 120.530 120.400 -0.088 0.000 2.837 38 D HA -0.138 4.493 4.640 -0.015 0.000 0.230 38 D C -0.767 175.442 176.300 -0.153 0.000 1.152 38 D CA 0.683 54.618 54.000 -0.108 0.000 0.736 38 D CB -1.343 39.414 40.800 -0.070 0.000 1.084 38 D HN 0.245 nan 8.370 nan 0.000 0.429 39 V N 0.048 119.857 119.914 -0.176 0.000 2.789 39 V HA 0.525 4.636 4.120 -0.015 0.000 0.311 39 V C 0.235 176.162 176.094 -0.278 0.000 1.073 39 V CA -0.876 61.294 62.300 -0.217 0.000 0.921 39 V CB 2.847 34.605 31.823 -0.107 0.000 1.009 39 V HN -0.096 nan 8.190 nan 0.000 0.426 40 V N 5.512 125.168 119.914 -0.429 0.000 2.409 40 V HA 0.505 4.616 4.120 -0.015 0.000 0.291 40 V C -0.238 175.748 176.094 -0.180 0.000 1.020 40 V CA -0.404 61.687 62.300 -0.348 0.000 0.848 40 V CB 1.700 33.187 31.823 -0.560 0.000 0.990 40 V HN 0.673 nan 8.190 nan 0.000 0.430 41 I N 5.281 125.832 120.570 -0.032 0.000 2.325 41 I HA 0.366 4.528 4.170 -0.015 0.000 0.291 41 I C -0.422 175.787 176.117 0.153 0.000 1.019 41 I CA -0.493 60.847 61.300 0.067 0.000 1.302 41 I CB 1.566 39.624 38.000 0.097 0.000 1.401 41 I HN 0.276 nan 8.210 nan 0.000 0.485 42 V N 5.373 125.362 119.914 0.126 0.000 2.357 42 V HA 0.200 4.311 4.120 -0.015 0.000 0.284 42 V C -0.139 175.978 176.094 0.038 0.000 1.018 42 V CA -0.606 61.793 62.300 0.164 0.000 0.841 42 V CB 1.603 33.512 31.823 0.143 0.000 0.991 42 V HN 0.609 nan 8.190 nan 0.000 0.437 43 D N 4.753 125.056 120.400 -0.162 0.000 2.316 43 D HA 0.249 4.880 4.640 -0.015 0.000 0.245 43 D C 0.832 176.927 176.300 -0.342 0.000 1.171 43 D CA -0.327 53.257 54.000 -0.693 0.000 0.856 43 D CB 1.370 41.825 40.800 -0.575 0.000 1.090 43 D HN 0.626 nan 8.370 nan 0.000 0.476 44 I N 0.678 121.067 120.570 -0.302 0.000 3.928 44 I HA 0.283 4.444 4.170 -0.015 0.000 0.335 44 I C 0.562 176.573 176.117 -0.177 0.000 1.325 44 I CA -0.628 60.586 61.300 -0.143 0.000 1.107 44 I CB 0.158 38.142 38.000 -0.027 0.000 1.014 44 I HN -0.080 nan 8.210 nan 0.000 0.400 45 R N 2.230 122.588 120.500 -0.237 0.000 2.679 45 R HA 0.097 4.428 4.340 -0.015 0.000 0.269 45 R C 0.238 176.446 176.300 -0.153 0.000 1.076 45 R CA -0.343 55.651 56.100 -0.176 0.000 1.160 45 R CB 0.399 30.585 30.300 -0.190 0.000 1.054 45 R HN 0.278 nan 8.270 nan 0.000 0.507 46 D N 2.267 122.598 120.400 -0.115 0.000 2.443 46 D HA -0.021 4.610 4.640 -0.015 0.000 0.239 46 D C -1.366 174.874 176.300 -0.100 0.000 1.136 46 D CA -1.390 52.549 54.000 -0.101 0.000 0.879 46 D CB 1.093 41.848 40.800 -0.075 0.000 1.195 46 D HN 0.255 nan 8.370 nan 0.000 0.443 47 P HA -0.132 nan 4.420 nan 0.000 0.219 47 P C 1.009 178.270 177.300 -0.065 0.000 1.146 47 P CA 1.031 64.081 63.100 -0.084 0.000 0.808 47 P CB 0.262 31.920 31.700 -0.069 0.000 0.779 48 R N 0.096 120.564 120.500 -0.054 0.000 2.115 48 R HA -0.039 4.292 4.340 -0.015 0.000 0.226 48 R C 2.399 178.679 176.300 -0.033 0.000 1.100 48 R CA 0.983 57.061 56.100 -0.037 0.000 0.980 48 R CB -0.375 29.907 30.300 -0.030 0.000 0.875 48 R HN 0.335 nan 8.270 nan 0.000 0.445 49 E N 0.757 120.931 120.200 -0.043 0.000 2.072 49 E HA -0.164 4.177 4.350 -0.015 0.000 0.191 49 E C 1.959 178.526 176.600 -0.056 0.000 0.985 49 E CA 1.114 57.493 56.400 -0.035 0.000 0.801 49 E CB -0.081 29.593 29.700 -0.043 0.000 0.750 49 E HN 0.317 nan 8.360 nan 0.000 0.452 50 I N 1.151 121.663 120.570 -0.097 0.000 2.226 50 I HA -0.264 3.897 4.170 -0.015 0.000 0.245 50 I C 2.676 178.747 176.117 -0.077 0.000 1.100 50 I CA 1.190 62.411 61.300 -0.133 0.000 1.374 50 I CB -0.283 37.629 38.000 -0.148 0.000 1.057 50 I HN 0.138 nan 8.210 nan 0.000 0.413 51 E N 1.380 121.550 120.200 -0.049 0.000 2.085 51 E HA -0.286 4.055 4.350 -0.015 0.000 0.194 51 E C 2.417 179.016 176.600 -0.001 0.000 0.994 51 E CA 1.277 57.664 56.400 -0.023 0.000 0.801 51 E CB -0.017 29.672 29.700 -0.019 0.000 0.743 51 E HN 0.302 nan 8.360 nan 0.000 0.453 52 R N -0.072 120.430 120.500 0.005 0.000 2.066 52 R HA -0.118 4.213 4.340 -0.015 0.000 0.232 52 R C 1.004 177.340 176.300 0.059 0.000 1.131 52 R CA 1.888 58.005 56.100 0.028 0.000 0.955 52 R CB 0.132 30.450 30.300 0.029 0.000 0.851 52 R HN 0.175 nan 8.270 nan 0.000 0.432 53 D N -1.107 119.337 120.400 0.074 0.000 2.417 53 D HA 0.189 4.820 4.640 -0.015 0.000 0.207 53 D C 0.705 177.147 176.300 0.237 0.000 1.075 53 D CA 0.948 55.056 54.000 0.181 0.000 0.851 53 D CB 1.079 42.038 40.800 0.266 0.000 0.976 53 D HN 0.458 nan 8.370 nan 0.000 0.505 54 G N 1.693 110.531 108.800 0.064 0.000 2.725 54 G HA2 -0.185 3.767 3.960 -0.015 0.000 0.220 54 G HA3 -0.185 3.767 3.960 -0.015 0.000 0.220 54 G C -0.462 174.263 174.900 -0.292 0.000 1.357 54 G CA -0.140 44.974 45.100 0.024 0.000 0.866 54 G HN 0.396 nan 8.290 nan 0.000 0.548 55 K N -1.781 118.485 120.400 -0.222 0.000 2.548 55 K HA 0.745 5.056 4.320 -0.015 0.000 0.282 55 K C -0.488 176.032 176.600 -0.134 0.000 1.006 55 K CA -1.291 54.741 56.287 -0.424 0.000 0.892 55 K CB 1.486 33.866 32.500 -0.199 0.000 1.499 55 K HN 0.614 nan 8.250 nan 0.000 0.433 56 I N 2.266 122.696 120.570 -0.234 0.000 2.533 56 I HA 0.134 4.295 4.170 -0.015 0.000 0.284 56 I C -2.078 174.012 176.117 -0.046 0.000 1.109 56 I CA -2.044 59.066 61.300 -0.316 0.000 1.412 56 I CB 0.672 38.149 38.000 -0.871 0.000 1.396 56 I HN 0.369 nan 8.210 nan 0.000 0.543 57 P HA 0.014 nan 4.420 nan 0.000 0.264 57 P C 0.786 178.240 177.300 0.258 0.000 1.193 57 P CA 0.617 63.833 63.100 0.192 0.000 0.763 57 P CB 0.592 32.453 31.700 0.267 0.000 0.810 58 G N 1.863 110.753 108.800 0.149 0.000 2.179 58 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.260 58 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.260 58 G C 0.377 175.352 174.900 0.126 0.000 0.977 58 G CA 0.314 45.486 45.100 0.119 0.000 0.641 58 G HN 0.787 nan 8.290 nan 0.000 0.533 59 S N -0.479 115.302 115.700 0.135 0.000 2.579 59 S HA 0.612 5.073 4.470 -0.015 0.000 0.275 59 S C -0.140 174.567 174.600 0.180 0.000 1.345 59 S CA -0.349 57.951 58.200 0.166 0.000 1.031 59 S CB 1.613 64.945 63.200 0.221 0.000 0.892 59 S HN 1.198 nan 8.310 nan 0.000 0.529 60 F N 2.130 122.105 119.950 0.042 0.000 2.415 60 F HA 0.505 5.022 4.527 -0.016 0.000 0.348 60 F C 0.354 176.195 175.800 0.069 0.000 1.119 60 F CA -0.597 57.428 58.000 0.040 0.000 1.069 60 F CB 1.461 40.460 39.000 -0.002 0.000 1.124 60 F HN 0.713 nan 8.300 nan 0.000 0.472 61 S N 6.501 121.879 115.700 -0.537 0.000 2.439 61 S HA 0.447 4.908 4.470 -0.015 0.000 0.282 61 S C -0.850 173.501 174.600 -0.414 0.000 1.170 61 S CA -0.384 57.591 58.200 -0.376 0.000 1.054 61 S CB -0.010 63.032 63.200 -0.263 0.000 0.956 61 S HN 0.829 nan 8.310 nan 0.000 0.490 62 C N 6.683 125.882 119.300 -0.168 0.000 2.522 62 C HA 0.618 5.069 4.460 -0.015 0.000 0.344 62 C C 0.425 175.276 174.990 -0.231 0.000 1.104 62 C CA -0.412 58.487 59.018 -0.198 0.000 1.317 62 C CB -0.201 27.719 27.740 0.300 0.000 1.896 62 C HN 1.027 nan 8.230 nan 0.000 0.443 63 T N 2.555 116.891 114.554 -0.364 0.000 2.932 63 T HA 0.104 4.445 4.350 -0.015 0.000 0.312 63 T C 1.318 175.880 174.700 -0.231 0.000 1.071 63 T CA -0.001 61.942 62.100 -0.262 0.000 1.128 63 T CB 0.617 69.334 68.868 -0.252 0.000 0.984 63 T HN 0.910 nan 8.240 nan 0.000 0.549 64 R N 2.193 122.597 120.500 -0.160 0.000 2.105 64 R HA -0.020 4.311 4.340 -0.015 0.000 0.239 64 R C 1.440 177.651 176.300 -0.149 0.000 1.135 64 R CA 1.304 57.320 56.100 -0.140 0.000 0.967 64 R CB -0.972 29.258 30.300 -0.117 0.000 0.861 64 R HN 0.876 nan 8.270 nan 0.000 0.442 68 E N 0.094 120.190 120.200 -0.174 0.000 2.110 68 E HA -0.079 4.262 4.350 -0.015 0.000 0.193 68 E C 1.712 178.143 176.600 -0.281 0.000 0.988 68 E CA 2.203 58.417 56.400 -0.309 0.000 0.804 68 E CB -0.241 29.182 29.700 -0.461 0.000 0.745 68 E HN 0.536 nan 8.360 nan 0.000 0.458 69 F N -1.545 118.442 119.950 0.061 0.000 2.325 69 F HA -0.076 4.445 4.527 -0.011 0.000 0.299 69 F C 1.416 177.502 175.800 0.477 0.000 1.090 69 F CA 0.504 58.655 58.000 0.252 0.000 1.392 69 F CB -0.113 39.025 39.000 0.230 0.000 1.053 69 F HN 0.085 nan 8.300 nan 0.000 0.521 70 W N -0.325 121.103 121.300 0.214 0.000 2.704 70 W HA 0.221 4.872 4.660 -0.015 0.000 0.266 70 W C 2.150 178.752 176.519 0.138 0.000 1.266 70 W CA -0.263 57.239 57.345 0.261 0.000 1.377 70 W CB -0.963 28.748 29.460 0.419 0.000 1.082 70 W HN -0.040 nan 8.180 nan 0.000 0.608 71 I N -0.168 120.392 120.570 -0.015 0.000 2.233 71 I HA -0.165 3.996 4.170 -0.015 0.000 0.243 71 I C 0.754 176.855 176.117 -0.027 0.000 1.093 71 I CA 1.132 62.285 61.300 -0.246 0.000 1.380 71 I CB -0.499 37.204 38.000 -0.495 0.000 1.067 71 I HN -0.303 nan 8.210 nan 0.000 0.413 72 D N 2.356 122.738 120.400 -0.030 0.000 2.382 72 D HA 0.001 4.633 4.640 -0.015 0.000 0.259 72 D C -1.517 174.801 176.300 0.029 0.000 1.224 72 D CA -2.071 51.914 54.000 -0.025 0.000 0.894 72 D CB 1.077 41.837 40.800 -0.067 0.000 1.127 72 D HN 0.058 nan 8.370 nan 0.000 0.487 73 P HA -0.120 nan 4.420 nan 0.000 0.226 73 P C 0.624 177.932 177.300 0.013 0.000 1.153 73 P CA 0.739 63.856 63.100 0.029 0.000 0.777 73 P CB 0.440 32.153 31.700 0.022 0.000 0.794 74 Q N -0.368 119.434 119.800 0.004 0.000 2.403 74 Q HA 0.100 4.432 4.340 -0.015 0.000 0.203 74 Q C 0.880 176.880 176.000 0.001 0.000 0.932 74 Q CA 0.159 55.960 55.803 -0.004 0.000 0.945 74 Q CB -0.169 28.563 28.738 -0.009 0.000 1.045 74 Q HN 0.164 nan 8.270 nan 0.000 0.511 75 S N 1.525 117.241 115.700 0.027 0.000 2.565 75 S HA 0.212 4.673 4.470 -0.015 0.000 0.274 75 S C -1.707 172.867 174.600 -0.043 0.000 1.309 75 S CA -1.391 56.850 58.200 0.069 0.000 1.043 75 S CB 1.058 64.386 63.200 0.213 0.000 0.939 75 S HN -0.104 nan 8.310 nan 0.000 0.504 76 P HA -0.040 nan 4.420 nan 0.000 0.223 76 P C -0.340 176.626 177.300 -0.556 0.000 1.144 76 P CA 1.211 63.995 63.100 -0.526 0.000 0.783 76 P CB -0.072 31.089 31.700 -0.898 0.000 0.771 77 Y N -1.806 118.581 120.300 0.144 0.000 2.555 77 Y HA 0.509 5.050 4.550 -0.016 0.000 0.259 77 Y C 1.147 177.084 175.900 0.063 0.000 1.179 77 Y CA -1.164 57.014 58.100 0.129 0.000 1.230 77 Y CB -0.918 37.720 38.460 0.297 0.000 1.146 77 Y HN -0.186 nan 8.280 nan 0.000 0.526 78 A N 1.453 124.357 122.820 0.140 0.000 2.565 78 A HA 0.199 4.511 4.320 -0.015 0.000 0.237 78 A C 0.236 177.842 177.584 0.037 0.000 1.053 78 A CA -0.003 52.109 52.037 0.125 0.000 0.755 78 A CB 0.210 19.255 19.000 0.076 0.000 0.980 78 A HN 0.134 nan 8.150 nan 0.000 0.506 79 K N 3.201 123.671 120.400 0.116 0.000 2.274 79 K HA 0.346 4.657 4.320 -0.015 0.000 0.262 79 K C -2.335 174.294 176.600 0.049 0.000 0.961 79 K CA -2.004 54.297 56.287 0.024 0.000 0.833 79 K CB 1.585 34.114 32.500 0.048 0.000 1.102 79 K HN 0.289 nan 8.250 nan 0.000 0.436 80 P HA -0.047 nan 4.420 nan 0.000 0.222 80 P C 1.336 178.598 177.300 -0.064 0.000 1.147 80 P CA 0.572 63.657 63.100 -0.026 0.000 0.790 80 P CB 0.235 31.908 31.700 -0.044 0.000 0.780 81 I N -1.740 118.700 120.570 -0.217 0.000 2.335 81 I HA -0.255 3.906 4.170 -0.015 0.000 0.251 81 I C 1.328 177.352 176.117 -0.154 0.000 1.129 81 I CA 1.450 62.545 61.300 -0.342 0.000 1.402 81 I CB -0.149 37.361 38.000 -0.817 0.000 1.069 81 I HN -0.174 nan 8.210 nan 0.000 0.424 82 F N 0.237 120.190 119.950 0.004 0.000 2.802 82 F HA -0.023 4.498 4.527 -0.010 0.000 0.300 82 F C 2.202 177.979 175.800 -0.038 0.000 1.168 82 F CA 0.564 58.513 58.000 -0.084 0.000 1.433 82 F CB -0.292 38.638 39.000 -0.117 0.000 1.115 82 F HN 0.153 nan 8.300 nan 0.000 0.582 83 Q N 0.150 120.057 119.800 0.179 0.000 2.356 83 Q HA 0.061 4.392 4.340 -0.015 0.000 0.205 83 Q C 0.211 176.303 176.000 0.153 0.000 0.901 83 Q CA 0.192 56.074 55.803 0.132 0.000 0.938 83 Q CB 0.125 28.910 28.738 0.078 0.000 1.081 83 Q HN 0.462 nan 8.270 nan 0.000 0.517 84 E N 1.210 121.535 120.200 0.208 0.000 2.383 84 E HA -0.033 4.308 4.350 -0.015 0.000 0.264 84 E C -0.436 176.271 176.600 0.179 0.000 1.050 84 E CA -0.090 56.395 56.400 0.141 0.000 0.896 84 E CB 0.453 30.184 29.700 0.051 0.000 0.982 84 E HN -0.075 nan 8.360 nan 0.000 0.424 85 D N 2.875 123.324 120.400 0.082 0.000 2.608 85 D HA 0.060 4.691 4.640 -0.015 0.000 0.224 85 D C -0.928 175.382 176.300 0.016 0.000 1.123 85 D CA 0.264 54.307 54.000 0.072 0.000 1.030 85 D CB -0.242 40.582 40.800 0.040 0.000 1.093 85 D HN 0.178 nan 8.370 nan 0.000 0.497 86 K N 0.776 121.175 120.400 -0.002 0.000 2.495 86 K HA 0.322 4.633 4.320 -0.015 0.000 0.268 86 K C -0.595 175.895 176.600 -0.183 0.000 1.008 86 K CA -1.123 55.053 56.287 -0.184 0.000 0.882 86 K CB 2.006 34.256 32.500 -0.417 0.000 1.443 86 K HN -0.072 nan 8.250 nan 0.000 0.447 87 K N 1.649 121.930 120.400 -0.198 0.000 2.276 87 K HA 0.251 4.563 4.320 -0.015 0.000 0.283 87 K C -1.322 175.107 176.600 -0.285 0.000 1.044 87 K CA -0.233 56.002 56.287 -0.085 0.000 0.944 87 K CB 0.381 32.872 32.500 -0.015 0.000 1.012 87 K HN 0.318 nan 8.250 nan 0.000 0.472 88 F N 3.993 123.951 119.950 0.013 0.000 2.385 88 F HA 0.258 4.777 4.527 -0.012 0.000 0.360 88 F C -0.284 175.414 175.800 -0.171 0.000 1.122 88 F CA -0.844 57.081 58.000 -0.126 0.000 1.090 88 F CB 1.602 40.537 39.000 -0.108 0.000 1.150 88 F HN 0.079 nan 8.300 nan 0.000 0.472 89 V N 5.332 125.192 119.914 -0.089 0.000 2.328 89 V HA 0.307 4.419 4.120 -0.015 0.000 0.278 89 V C -0.313 175.786 176.094 0.008 0.000 1.021 89 V CA -0.833 61.494 62.300 0.045 0.000 0.838 89 V CB 0.415 32.289 31.823 0.084 0.000 0.999 89 V HN 0.438 nan 8.190 nan 0.000 0.447 90 F N 5.275 125.409 119.950 0.308 0.000 2.385 90 F HA 0.677 5.198 4.527 -0.010 0.000 0.336 90 F C 0.033 176.031 175.800 0.330 0.000 1.100 90 F CA -0.455 57.715 58.000 0.283 0.000 1.116 90 F CB 1.163 40.291 39.000 0.214 0.000 1.166 90 F HN 0.603 nan 8.300 nan 0.000 0.511 91 Y N 1.077 121.539 120.300 0.271 0.000 2.562 91 Y HA 0.700 5.241 4.550 -0.015 0.000 0.345 91 Y C -0.796 175.185 175.900 0.134 0.000 1.045 91 Y CA -1.805 56.402 58.100 0.179 0.000 1.028 91 Y CB 0.876 39.378 38.460 0.071 0.000 1.297 91 Y HN 0.835 nan 8.280 nan 0.000 0.463 92 C N 0.827 120.241 119.300 0.189 0.000 3.455 92 C HA 0.943 5.394 4.460 -0.015 0.000 0.357 92 C C 1.628 176.741 174.990 0.204 0.000 3.109 92 C CA -0.021 59.034 59.018 0.063 0.000 1.483 92 C CB 1.211 28.988 27.740 0.061 0.000 3.542 92 C HN 1.225 nan 8.230 nan 0.000 0.511 93 A N -0.045 122.863 122.820 0.147 0.000 1.929 93 A HA 0.397 4.708 4.320 -0.015 0.000 0.216 93 A C 1.855 179.559 177.584 0.200 0.000 1.176 93 A CA 2.009 54.166 52.037 0.199 0.000 0.628 93 A CB -1.129 17.949 19.000 0.129 0.000 0.816 93 A HN 1.780 nan 8.150 nan 0.000 0.444 94 G N -3.509 105.386 108.800 0.159 0.000 3.443 94 G HA2 0.427 4.378 3.960 -0.015 0.000 0.252 94 G HA3 0.427 4.378 3.960 -0.015 0.000 0.252 94 G C 0.927 175.916 174.900 0.148 0.000 1.015 94 G CA 0.736 45.917 45.100 0.137 0.000 0.891 94 G HN 1.600 nan 8.290 nan 0.000 0.510 95 G N 0.159 109.073 108.800 0.190 0.000 2.213 95 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.226 95 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.226 95 G C 1.261 176.319 174.900 0.263 0.000 0.992 95 G CA 0.450 45.708 45.100 0.262 0.000 0.632 95 G HN 0.347 nan 8.290 nan 0.000 0.511 96 L N -0.466 120.843 121.223 0.144 0.000 2.071 96 L HA 0.204 4.535 4.340 -0.015 0.000 0.201 96 L C 3.003 179.885 176.870 0.020 0.000 1.076 96 L CA 1.281 56.164 54.840 0.072 0.000 0.755 96 L CB -0.597 41.491 42.059 0.048 0.000 0.915 96 L HN 0.129 nan 8.230 nan 0.000 0.445 97 R N 0.568 121.081 120.500 0.021 0.000 2.117 97 R HA -0.165 4.166 4.340 -0.015 0.000 0.243 97 R C 2.581 178.860 176.300 -0.035 0.000 1.143 97 R CA 1.865 57.954 56.100 -0.019 0.000 0.968 97 R CB -0.407 29.881 30.300 -0.019 0.000 0.863 97 R HN 0.491 nan 8.270 nan 0.000 0.444 98 S N 0.134 115.862 115.700 0.047 0.000 2.423 98 S HA -0.026 4.435 4.470 -0.015 0.000 0.231 98 S C 2.150 176.690 174.600 -0.100 0.000 1.014 98 S CA 0.764 59.017 58.200 0.088 0.000 0.965 98 S CB -0.019 63.373 63.200 0.320 0.000 0.785 98 S HN 0.365 nan 8.310 nan 0.000 0.495 99 A N 2.462 125.099 122.820 -0.306 0.000 1.877 99 A HA 0.139 4.450 4.320 -0.015 0.000 0.216 99 A C 2.308 179.710 177.584 -0.303 0.000 1.186 99 A CA 1.386 53.060 52.037 -0.604 0.000 0.620 99 A CB -0.868 17.827 19.000 -0.508 0.000 0.822 99 A HN 0.531 nan 8.150 nan 0.000 0.443 100 L N -0.851 120.251 121.223 -0.203 0.000 2.046 100 L HA -0.191 4.140 4.340 -0.015 0.000 0.208 100 L C 3.099 179.833 176.870 -0.227 0.000 1.077 100 L CA 1.116 55.852 54.840 -0.173 0.000 0.747 100 L CB -0.719 41.265 42.059 -0.126 0.000 0.896 100 L HN 0.451 nan 8.230 nan 0.000 0.432 101 A N 0.251 122.905 122.820 -0.276 0.000 1.877 101 A HA -0.139 4.173 4.320 -0.015 0.000 0.216 101 A C 2.569 179.749 177.584 -0.674 0.000 1.186 101 A CA 1.693 53.463 52.037 -0.445 0.000 0.620 101 A CB -0.676 18.051 19.000 -0.454 0.000 0.822 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 A N -0.139 122.340 122.820 -0.568 0.000 1.902 102 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 102 A C 2.079 179.535 177.584 -0.215 0.000 1.181 102 A CA 2.436 54.248 52.037 -0.375 0.000 0.623 102 A CB -0.418 18.584 19.000 0.003 0.000 0.818 102 A HN 0.453 nan 8.150 nan 0.000 0.443 103 K N -0.323 119.961 120.400 -0.194 0.000 2.057 103 K HA -0.083 4.229 4.320 -0.015 0.000 0.207 103 K C 1.967 178.479 176.600 -0.147 0.000 1.049 103 K CA 2.288 58.495 56.287 -0.133 0.000 0.931 103 K CB -1.002 31.426 32.500 -0.120 0.000 0.714 103 K HN 0.394 nan 8.250 nan 0.000 0.440 104 T N 0.477 114.911 114.554 -0.199 0.000 2.684 104 T HA -0.163 4.179 4.350 -0.015 0.000 0.267 104 T C 1.809 176.390 174.700 -0.199 0.000 1.036 104 T CA 1.662 63.645 62.100 -0.195 0.000 1.148 104 T CB -0.596 68.137 68.868 -0.225 0.000 0.863 104 T HN 0.400 nan 8.240 nan 0.000 0.436 105 A N 0.993 123.656 122.820 -0.261 0.000 1.902 105 A HA -0.187 4.124 4.320 -0.015 0.000 0.217 105 A C 2.271 179.797 177.584 -0.096 0.000 1.181 105 A CA 1.985 53.900 52.037 -0.203 0.000 0.623 105 A CB -0.783 18.097 19.000 -0.201 0.000 0.818 105 A HN 0.573 nan 8.150 nan 0.000 0.443 106 Q N -0.110 119.654 119.800 -0.061 0.000 2.084 106 Q HA -0.139 4.192 4.340 -0.015 0.000 0.202 106 Q C 0.105 176.085 176.000 -0.034 0.000 0.978 106 Q CA 1.082 56.877 55.803 -0.013 0.000 0.844 106 Q CB -0.144 28.598 28.738 0.008 0.000 0.898 106 Q HN 0.600 nan 8.270 nan 0.000 0.426 110 L N 1.971 123.184 121.223 -0.015 0.000 2.499 110 L HA 0.589 4.921 4.340 -0.015 0.000 0.273 110 L C -0.054 176.870 176.870 0.089 0.000 1.195 110 L CA 0.718 55.563 54.840 0.008 0.000 0.882 110 L CB 0.477 42.501 42.059 -0.058 0.000 1.133 110 L HN 0.097 nan 8.230 nan 0.000 0.483 111 K N 5.388 125.875 120.400 0.146 0.000 2.557 111 K HA 0.463 4.774 4.320 -0.015 0.000 0.257 111 K C -2.590 174.135 176.600 0.208 0.000 0.933 111 K CA -1.460 54.924 56.287 0.161 0.000 0.820 111 K CB 1.860 34.422 32.500 0.104 0.000 1.330 111 K HN 0.400 nan 8.250 nan 0.000 0.432 112 P HA 0.289 nan 4.420 nan 0.000 0.281 112 P C -0.795 176.661 177.300 0.261 0.000 1.249 112 P CA -0.646 62.564 63.100 0.182 0.000 0.810 112 P CB 1.198 32.976 31.700 0.130 0.000 1.008 113 V N -2.061 118.006 119.914 0.256 0.000 3.001 113 V HA 1.005 5.116 4.120 -0.015 0.000 0.314 113 V C -0.738 175.536 176.094 0.299 0.000 1.099 113 V CA -1.030 61.481 62.300 0.352 0.000 0.989 113 V CB 1.345 33.435 31.823 0.445 0.000 1.040 113 V HN 0.935 nan 8.190 nan 0.000 0.434 114 A N 1.498 124.538 122.820 0.367 0.000 2.588 114 A HA 0.937 5.248 4.320 -0.015 0.000 0.290 114 A C -1.096 176.772 177.584 0.473 0.000 1.136 114 A CA -0.279 51.962 52.037 0.340 0.000 0.681 114 A CB 1.730 20.869 19.000 0.231 0.000 1.282 114 A HN 2.133 nan 8.150 nan 0.000 0.421 115 H N -0.495 118.724 119.070 0.248 0.000 2.946 115 H HA 0.703 5.252 4.556 -0.011 0.000 0.365 115 H C -1.673 173.783 175.328 0.213 0.000 1.197 115 H CA -1.344 54.865 56.048 0.268 0.000 1.131 115 H CB 0.891 30.801 29.762 0.246 0.000 1.849 115 H HN 0.548 nan 8.280 nan 0.000 0.555 116 I N 1.747 122.307 120.570 -0.017 0.000 2.312 116 I HA 0.073 4.234 4.170 -0.015 0.000 0.291 116 I C 0.766 176.766 176.117 -0.195 0.000 1.031 116 I CA -0.401 60.870 61.300 -0.048 0.000 1.293 116 I CB 0.860 38.938 38.000 0.131 0.000 1.403 116 I HN 0.563 nan 8.210 nan 0.000 0.484 117 E N 5.107 125.181 120.200 -0.211 0.000 2.558 117 E HA 0.038 4.380 4.350 -0.015 0.000 0.255 117 E C 1.232 177.835 176.600 0.005 0.000 0.968 117 E CA 1.027 57.353 56.400 -0.124 0.000 0.939 117 E CB 0.352 30.018 29.700 -0.057 0.000 0.921 117 E HN 0.902 nan 8.360 nan 0.000 0.477 118 G N 2.937 111.765 108.800 0.048 0.000 2.189 118 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.267 118 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.267 118 G C 0.763 175.740 174.900 0.128 0.000 0.975 118 G CA 0.280 45.429 45.100 0.083 0.000 0.644 118 G HN 1.458 nan 8.290 nan 0.000 0.537 119 G N -1.072 107.827 108.800 0.165 0.000 2.641 119 G HA2 -0.043 3.909 3.960 -0.015 0.000 0.254 119 G HA3 -0.043 3.909 3.960 -0.015 0.000 0.254 119 G C 0.599 175.674 174.900 0.291 0.000 1.315 119 G CA 0.435 45.690 45.100 0.258 0.000 0.907 119 G HN 1.350 nan 8.290 nan 0.000 0.572 120 F N 2.429 122.493 119.950 0.191 0.000 2.293 120 F HA 0.126 4.644 4.527 -0.015 0.000 0.300 120 F C 2.630 178.527 175.800 0.161 0.000 1.086 120 F CA 2.517 60.595 58.000 0.131 0.000 1.375 120 F CB -0.630 38.464 39.000 0.157 0.000 1.045 120 F HN 0.648 nan 8.300 nan 0.000 0.516 121 G N -0.178 108.713 108.800 0.151 0.000 2.446 121 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.217 121 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.217 121 G C 1.868 176.763 174.900 -0.007 0.000 1.168 121 G CA 0.885 46.012 45.100 0.046 0.000 0.771 121 G HN 0.541 nan 8.290 nan 0.000 0.551 122 A N -0.032 122.812 122.820 0.041 0.000 1.930 122 A HA -0.019 4.293 4.320 -0.015 0.000 0.217 122 A C 2.153 179.736 177.584 -0.003 0.000 1.175 122 A CA 1.464 53.513 52.037 0.019 0.000 0.627 122 A CB -0.721 18.305 19.000 0.043 0.000 0.815 122 A HN 0.579 nan 8.150 nan 0.000 0.443 123 W N 1.113 122.290 121.300 -0.204 0.000 2.333 123 W HA -0.215 4.436 4.660 -0.015 0.000 0.316 123 W C 2.350 178.651 176.519 -0.363 0.000 1.215 123 W CA 2.176 59.351 57.345 -0.283 0.000 1.278 123 W CB -0.444 28.811 29.460 -0.340 0.000 1.154 123 W HN 0.417 nan 8.180 nan 0.000 0.486 124 R N 0.571 120.939 120.500 -0.221 0.000 2.081 124 R HA -0.185 4.146 4.340 -0.015 0.000 0.235 124 R C 1.831 178.031 176.300 -0.166 0.000 1.131 124 R CA 2.272 58.214 56.100 -0.263 0.000 0.960 124 R CB -0.672 29.415 30.300 -0.355 0.000 0.856 124 R HN -0.039 nan 8.270 nan 0.000 0.436 125 D N 0.161 120.485 120.400 -0.128 0.000 2.178 125 D HA -0.130 4.501 4.640 -0.015 0.000 0.201 125 D C 1.409 177.640 176.300 -0.115 0.000 0.980 125 D CA 1.502 55.446 54.000 -0.093 0.000 0.842 125 D CB -0.106 40.657 40.800 -0.061 0.000 0.948 125 D HN 0.420 nan 8.370 nan 0.000 0.472 126 A N -0.343 122.379 122.820 -0.162 0.000 2.238 126 A HA 0.389 4.700 4.320 -0.015 0.000 0.208 126 A C 1.682 179.130 177.584 -0.227 0.000 1.177 126 A CA 0.987 52.908 52.037 -0.194 0.000 0.804 126 A CB -0.227 18.628 19.000 -0.242 0.000 0.823 126 A HN 0.236 nan 8.150 nan 0.000 0.482 127 G N -1.172 107.496 108.800 -0.221 0.000 2.160 127 G HA2 -0.019 3.933 3.960 -0.015 0.000 0.244 127 G HA3 -0.019 3.933 3.960 -0.015 0.000 0.244 127 G C 0.682 175.417 174.900 -0.274 0.000 1.022 127 G CA 0.322 45.306 45.100 -0.193 0.000 0.741 127 G HN 1.343 nan 8.290 nan 0.000 0.508 128 G N -0.149 108.350 108.800 -0.501 0.000 2.614 128 G HA2 0.500 4.452 3.960 -0.015 0.000 0.239 128 G HA3 0.500 4.452 3.960 -0.015 0.000 0.239 128 G C -1.637 173.145 174.900 -0.197 0.000 1.240 128 G CA -0.595 44.032 45.100 -0.789 0.000 0.842 128 G HN 0.234 nan 8.290 nan 0.000 0.584 129 P HA 0.135 nan 4.420 nan 0.000 0.262 129 P C -0.390 177.117 177.300 0.346 0.000 1.182 129 P CA 0.575 63.773 63.100 0.163 0.000 0.761 129 P CB 0.424 32.197 31.700 0.123 0.000 0.795 130 I N 1.908 122.620 120.570 0.236 0.000 2.582 130 I HA 0.347 4.508 4.170 -0.015 0.000 0.292 130 I C 0.455 176.679 176.117 0.177 0.000 1.066 130 I CA -0.777 60.684 61.300 0.269 0.000 1.053 130 I CB 2.496 40.668 38.000 0.287 0.000 1.241 130 I HN 0.325 nan 8.210 nan 0.000 0.421 131 E N 0.000 120.292 120.200 0.153 0.000 2.725 131 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 131 E CA 0.000 56.461 56.400 0.102 0.000 0.976 131 E CB 0.000 29.747 29.700 0.079 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440