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 3ey7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEFLXKISH LDHLVLTVAD IPTTTNFYEK VLGXKAVSFG AGRIALEFGH DATA SEQUENCE QKINLHQLGN EFEPKAQNVR VGSADLCFIT DTVLSDAXKH VEDQGVTIXE DATA SEQUENCE GPVKRTGAQG AITSFYFRDP DGNLIEVSTY SN 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.922 174.900 0.037 0.000 0.946 0 G CA 0.000 45.116 45.100 0.026 0.000 0.502 3 F N 1.770 121.718 119.950 -0.003 0.000 2.608 3 F HA 0.146 4.673 4.527 -0.000 0.000 0.380 3 F C 0.207 176.005 175.800 -0.004 0.000 1.083 3 F CA -0.130 57.868 58.000 -0.004 0.000 1.266 3 F CB 0.399 39.396 39.000 -0.004 0.000 1.076 3 F HN 0.173 nan 8.300 nan 0.000 0.574 7 I N 2.939 123.498 120.570 -0.018 0.000 2.359 7 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 7 I C 1.376 177.497 176.117 0.006 0.000 0.987 7 I CA 0.046 61.338 61.300 -0.013 0.000 1.225 7 I CB 1.505 39.491 38.000 -0.023 0.000 1.366 7 I HN 0.811 nan 8.210 nan 0.000 0.466 8 S N 5.764 121.477 115.700 0.021 0.000 2.336 8 S HA 0.034 4.504 4.470 -0.000 0.000 0.216 8 S C 0.426 175.140 174.600 0.190 0.000 1.032 8 S CA 0.892 59.158 58.200 0.110 0.000 0.973 8 S CB 0.101 63.419 63.200 0.197 0.000 0.888 8 S HN 0.806 nan 8.310 nan 0.000 0.455 9 H N -1.428 117.640 119.070 -0.004 0.000 2.917 9 H HA 0.392 4.948 4.556 -0.000 0.000 0.299 9 H C -1.675 173.650 175.328 -0.005 0.000 1.418 9 H CA -0.978 55.071 56.048 0.002 0.000 1.138 9 H CB 0.296 30.066 29.762 0.013 0.000 1.830 9 H HN 0.276 nan 8.280 nan 0.000 0.514 10 L N 1.978 123.232 121.223 0.051 0.000 2.278 10 L HA 0.181 4.520 4.340 -0.000 0.000 0.287 10 L C 0.901 177.789 176.870 0.030 0.000 1.072 10 L CA 0.345 55.167 54.840 -0.030 0.000 0.819 10 L CB 0.376 42.452 42.059 0.027 0.000 1.176 10 L HN 0.814 nan 8.230 nan 0.000 0.435 11 D N 2.639 122.966 120.400 -0.122 0.000 2.137 11 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 11 D C 0.106 176.477 176.300 0.119 0.000 0.970 11 D CA 1.465 55.473 54.000 0.014 0.000 0.837 11 D CB 0.260 41.042 40.800 -0.031 0.000 0.981 11 D HN 0.736 nan 8.370 nan 0.000 0.475 12 H N -2.362 116.707 119.070 -0.002 0.000 2.967 12 H HA 0.466 5.021 4.556 -0.001 0.000 0.318 12 H C -1.424 173.923 175.328 0.031 0.000 1.375 12 H CA -1.096 54.966 56.048 0.022 0.000 1.132 12 H CB 0.439 30.184 29.762 -0.029 0.000 1.848 12 H HN 0.032 nan 8.280 nan 0.000 0.524 13 L N -0.875 120.458 121.223 0.183 0.000 2.409 13 L HA 0.759 5.099 4.340 -0.000 0.000 0.255 13 L C -1.382 175.558 176.870 0.117 0.000 1.027 13 L CA -1.179 53.712 54.840 0.085 0.000 0.834 13 L CB 1.711 43.801 42.059 0.051 0.000 1.426 13 L HN 0.372 nan 8.230 nan 0.000 0.411 14 V N 2.407 122.339 119.914 0.030 0.000 2.370 14 V HA 0.478 4.598 4.120 -0.000 0.000 0.283 14 V C -0.017 176.044 176.094 -0.055 0.000 1.023 14 V CA -0.343 61.921 62.300 -0.059 0.000 0.857 14 V CB 1.321 32.996 31.823 -0.248 0.000 0.985 14 V HN 0.614 nan 8.190 nan 0.000 0.443 15 L N 4.277 125.487 121.223 -0.021 0.000 2.289 15 L HA 0.487 4.826 4.340 -0.000 0.000 0.285 15 L C 0.338 177.223 176.870 0.026 0.000 1.049 15 L CA -0.176 54.667 54.840 0.004 0.000 0.804 15 L CB 1.813 43.880 42.059 0.014 0.000 1.195 15 L HN 0.572 nan 8.230 nan 0.000 0.428 16 T N 3.259 117.837 114.554 0.040 0.000 2.744 16 T HA 0.465 4.814 4.350 -0.000 0.000 0.291 16 T C -0.112 174.629 174.700 0.070 0.000 0.957 16 T CA -0.457 61.692 62.100 0.082 0.000 1.002 16 T CB 1.280 70.195 68.868 0.077 0.000 0.919 16 T HN 0.404 nan 8.240 nan 0.000 0.468 17 V N 0.577 120.540 119.914 0.082 0.000 2.960 17 V HA 0.903 5.022 4.120 -0.000 0.000 0.315 17 V C 1.013 177.140 176.094 0.055 0.000 1.087 17 V CA -0.907 61.434 62.300 0.067 0.000 0.982 17 V CB 1.216 33.088 31.823 0.082 0.000 1.039 17 V HN 0.760 nan 8.190 nan 0.000 0.437 18 A N 1.208 124.053 122.820 0.042 0.000 1.930 18 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 18 A C 0.859 178.464 177.584 0.035 0.000 1.175 18 A CA 2.031 54.087 52.037 0.031 0.000 0.627 18 A CB -0.603 18.410 19.000 0.021 0.000 0.815 18 A HN 1.142 nan 8.150 nan 0.000 0.443 19 D N -2.441 117.987 120.400 0.046 0.000 2.613 19 D HA 0.431 5.071 4.640 -0.000 0.000 0.230 19 D C 0.564 176.907 176.300 0.072 0.000 1.365 19 D CA -0.485 53.545 54.000 0.051 0.000 0.976 19 D CB 0.538 41.365 40.800 0.044 0.000 1.415 19 D HN 0.052 nan 8.370 nan 0.000 0.589 20 I N 3.958 124.572 120.570 0.074 0.000 2.163 20 I HA -0.104 4.065 4.170 -0.000 0.000 0.243 20 I C -0.804 175.373 176.117 0.101 0.000 1.085 20 I CA 0.896 62.252 61.300 0.092 0.000 1.347 20 I CB -0.778 37.275 38.000 0.089 0.000 1.044 20 I HN 0.445 nan 8.210 nan 0.000 0.408 21 P HA -0.130 nan 4.420 nan 0.000 0.215 21 P C 1.643 179.008 177.300 0.109 0.000 1.153 21 P CA 1.571 64.724 63.100 0.088 0.000 0.853 21 P CB -0.126 31.614 31.700 0.065 0.000 0.788 22 T N -1.158 113.458 114.554 0.104 0.000 2.708 22 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 22 T C 1.775 176.586 174.700 0.185 0.000 1.037 22 T CA 2.034 64.207 62.100 0.121 0.000 1.146 22 T CB -1.260 67.658 68.868 0.084 0.000 0.865 22 T HN 0.182 nan 8.240 nan 0.000 0.435 23 T N 1.985 116.651 114.554 0.188 0.000 2.708 23 T HA -0.135 4.214 4.350 -0.000 0.000 0.266 23 T C 2.520 177.460 174.700 0.400 0.000 1.037 23 T CA 1.882 64.162 62.100 0.301 0.000 1.146 23 T CB -0.731 68.277 68.868 0.233 0.000 0.865 23 T HN 0.714 nan 8.240 nan 0.000 0.435 24 T N 1.353 116.062 114.554 0.257 0.000 2.708 24 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 24 T C 1.898 176.741 174.700 0.238 0.000 1.037 24 T CA 1.511 63.750 62.100 0.232 0.000 1.146 24 T CB -0.681 68.278 68.868 0.152 0.000 0.865 24 T HN 0.389 nan 8.240 nan 0.000 0.435 25 N N 0.148 118.968 118.700 0.200 0.000 2.104 25 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 25 N C 1.821 177.442 175.510 0.184 0.000 1.024 25 N CA 1.582 54.729 53.050 0.161 0.000 0.853 25 N CB -0.374 38.190 38.487 0.129 0.000 1.008 25 N HN 0.495 nan 8.380 nan 0.000 0.424 26 F N 0.919 120.926 119.950 0.096 0.000 2.075 26 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 26 F C 1.838 177.635 175.800 -0.005 0.000 1.113 26 F CA 1.475 59.489 58.000 0.022 0.000 1.218 26 F CB -0.623 38.372 39.000 -0.009 0.000 0.984 26 F HN 0.045 nan 8.300 nan 0.000 0.472 27 Y N 0.672 121.133 120.300 0.270 0.000 2.314 27 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 27 Y C 2.383 178.289 175.900 0.010 0.000 1.129 27 Y CA 1.585 59.763 58.100 0.130 0.000 1.201 27 Y CB -0.612 37.953 38.460 0.175 0.000 0.999 27 Y HN 0.183 nan 8.280 nan 0.000 0.541 28 E N 0.237 120.537 120.200 0.166 0.000 2.017 28 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 28 E C 2.048 178.663 176.600 0.025 0.000 0.997 28 E CA 1.365 57.818 56.400 0.088 0.000 0.804 28 E CB -0.092 29.660 29.700 0.086 0.000 0.757 28 E HN 0.417 nan 8.360 nan 0.000 0.448 29 K N 0.297 120.686 120.400 -0.019 0.000 2.025 29 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 29 K C 2.201 178.770 176.600 -0.052 0.000 1.049 29 K CA 1.129 57.389 56.287 -0.044 0.000 0.933 29 K CB 0.005 32.448 32.500 -0.095 0.000 0.714 29 K HN -0.012 nan 8.250 nan 0.000 0.438 30 V N 1.241 120.980 119.914 -0.292 0.000 2.407 30 V HA -0.119 4.000 4.120 -0.000 0.000 0.245 30 V C 1.854 177.876 176.094 -0.120 0.000 1.041 30 V CA 1.392 63.464 62.300 -0.380 0.000 1.040 30 V CB -0.173 31.026 31.823 -1.040 0.000 0.671 30 V HN 0.261 nan 8.190 nan 0.000 0.455 31 L N -0.514 120.636 121.223 -0.122 0.000 2.766 31 L HA 0.497 4.836 4.340 -0.000 0.000 0.242 31 L C 1.131 177.966 176.870 -0.057 0.000 1.136 31 L CA 0.400 55.200 54.840 -0.066 0.000 0.933 31 L CB -0.060 41.953 42.059 -0.077 0.000 1.241 31 L HN 0.515 nan 8.230 nan 0.000 0.522 35 A N 3.144 126.013 122.820 0.081 0.000 2.409 35 A HA 0.494 4.814 4.320 -0.000 0.000 0.267 35 A C -0.039 177.594 177.584 0.082 0.000 1.127 35 A CA -0.254 51.837 52.037 0.090 0.000 0.795 35 A CB 0.124 19.179 19.000 0.092 0.000 1.061 35 A HN 0.566 nan 8.150 nan 0.000 0.502 36 V N 0.841 120.816 119.914 0.101 0.000 2.769 36 V HA 0.839 4.958 4.120 -0.000 0.000 0.312 36 V C 0.034 176.225 176.094 0.162 0.000 1.061 36 V CA -0.439 61.928 62.300 0.111 0.000 0.931 36 V CB 1.588 33.467 31.823 0.094 0.000 1.010 36 V HN 0.940 nan 8.190 nan 0.000 0.433 37 S N 3.970 119.748 115.700 0.130 0.000 2.442 37 S HA 0.863 5.333 4.470 -0.000 0.000 0.297 37 S C -0.815 173.884 174.600 0.165 0.000 1.131 37 S CA -0.487 57.770 58.200 0.095 0.000 1.092 37 S CB 0.380 63.602 63.200 0.036 0.000 0.998 37 S HN 1.377 nan 8.310 nan 0.000 0.478 38 F N 2.379 122.312 119.950 -0.030 0.000 2.645 38 F HA 0.835 5.361 4.527 -0.001 0.000 0.310 38 F C 0.454 176.216 175.800 -0.063 0.000 1.102 38 F CA -0.185 57.787 58.000 -0.046 0.000 0.952 38 F CB 0.501 39.465 39.000 -0.061 0.000 1.326 38 F HN 0.985 nan 8.300 nan 0.000 0.456 39 G N 0.862 109.659 108.800 -0.005 0.000 2.582 39 G HA2 0.072 4.032 3.960 -0.000 0.000 0.288 39 G HA3 0.072 4.032 3.960 -0.000 0.000 0.288 39 G C 0.085 174.875 174.900 -0.183 0.000 1.247 39 G CA 0.369 45.398 45.100 -0.119 0.000 0.972 39 G HN 2.027 nan 8.290 nan 0.000 0.557 40 A N 0.589 123.276 122.820 -0.223 0.000 3.056 40 A HA 0.666 4.986 4.320 -0.000 0.000 0.274 40 A C 1.802 179.289 177.584 -0.162 0.000 1.661 40 A CA 1.332 53.281 52.037 -0.146 0.000 1.363 40 A CB -1.096 17.848 19.000 -0.094 0.000 1.139 40 A HN 2.815 nan 8.150 nan 0.000 0.598 41 G N 1.212 109.914 108.800 -0.162 0.000 2.283 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 41 G C 0.328 175.110 174.900 -0.197 0.000 1.029 41 G CA 0.471 45.492 45.100 -0.131 0.000 0.840 41 G HN 0.782 nan 8.290 nan 0.000 0.505 42 R N -0.852 119.370 120.500 -0.463 0.000 2.528 42 R HA 0.631 4.970 4.340 -0.000 0.000 0.271 42 R C 0.336 176.376 176.300 -0.434 0.000 1.056 42 R CA -0.492 55.240 56.100 -0.613 0.000 1.117 42 R CB 0.825 30.346 30.300 -1.298 0.000 1.085 42 R HN 0.182 nan 8.270 nan 0.000 0.530 43 I N 1.014 121.513 120.570 -0.118 0.000 2.509 43 I HA 0.470 4.639 4.170 -0.000 0.000 0.293 43 I C -0.219 176.063 176.117 0.275 0.000 1.020 43 I CA -0.511 60.848 61.300 0.099 0.000 1.088 43 I CB 1.706 39.761 38.000 0.092 0.000 1.267 43 I HN 0.697 nan 8.210 nan 0.000 0.430 44 A N 6.720 129.721 122.820 0.303 0.000 2.527 44 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 44 A C -1.425 176.235 177.584 0.127 0.000 1.117 44 A CA -0.579 51.587 52.037 0.217 0.000 0.723 44 A CB 1.916 21.004 19.000 0.147 0.000 1.313 44 A HN 0.608 nan 8.150 nan 0.000 0.411 45 L N 1.280 122.560 121.223 0.095 0.000 2.325 45 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 45 L C -0.288 176.656 176.870 0.123 0.000 1.004 45 L CA -0.200 54.701 54.840 0.101 0.000 0.823 45 L CB 1.790 43.889 42.059 0.065 0.000 1.236 45 L HN 0.769 nan 8.230 nan 0.000 0.415 46 E N 3.866 124.113 120.200 0.078 0.000 2.216 46 E HA 0.498 4.848 4.350 -0.000 0.000 0.279 46 E C -1.335 175.318 176.600 0.088 0.000 0.997 46 E CA -0.510 55.885 56.400 -0.008 0.000 0.817 46 E CB 1.594 31.264 29.700 -0.050 0.000 1.096 46 E HN 0.344 nan 8.360 nan 0.000 0.393 47 F N 0.164 120.101 119.950 -0.021 0.000 2.557 47 F HA 0.643 5.170 4.527 -0.000 0.000 0.316 47 F C 0.636 176.400 175.800 -0.061 0.000 1.141 47 F CA -0.518 57.456 58.000 -0.044 0.000 0.922 47 F CB 0.786 39.756 39.000 -0.050 0.000 1.194 47 F HN 0.673 nan 8.300 nan 0.000 0.443 48 G N 2.513 111.261 108.800 -0.086 0.000 2.651 48 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.315 48 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.315 48 G C 0.392 174.983 174.900 -0.515 0.000 1.258 48 G CA 0.670 45.570 45.100 -0.333 0.000 1.002 48 G HN 0.987 nan 8.290 nan 0.000 0.551 49 H N 1.539 120.524 119.070 -0.142 0.000 2.542 49 H HA 0.380 4.936 4.556 -0.000 0.000 0.283 49 H C 1.259 176.457 175.328 -0.216 0.000 1.059 49 H CA 0.976 56.933 56.048 -0.152 0.000 1.162 49 H CB 0.692 30.395 29.762 -0.099 0.000 1.539 49 H HN 0.441 nan 8.280 nan 0.000 0.543 50 Q N 0.965 120.539 119.800 -0.377 0.000 2.962 50 Q HA 0.498 4.837 4.340 -0.000 0.000 0.282 50 Q C -0.266 175.268 176.000 -0.776 0.000 1.058 50 Q CA -0.760 54.768 55.803 -0.459 0.000 0.854 50 Q CB 2.249 30.783 28.738 -0.340 0.000 1.441 50 Q HN 0.289 nan 8.270 nan 0.000 0.497 51 K N -1.284 118.830 120.400 -0.477 0.000 2.578 51 K HA 0.613 4.932 4.320 -0.000 0.000 0.287 51 K C -1.450 175.273 176.600 0.204 0.000 1.010 51 K CA -0.718 55.447 56.287 -0.202 0.000 0.889 51 K CB 0.949 33.350 32.500 -0.166 0.000 1.514 51 K HN 0.445 nan 8.250 nan 0.000 0.424 52 I N 1.972 122.702 120.570 0.267 0.000 2.389 52 I HA 0.267 4.436 4.170 -0.000 0.000 0.288 52 I C -0.793 175.391 176.117 0.113 0.000 0.999 52 I CA -1.146 60.280 61.300 0.209 0.000 1.129 52 I CB 1.709 39.804 38.000 0.158 0.000 1.288 52 I HN 0.511 nan 8.210 nan 0.000 0.444 53 N N 6.928 125.693 118.700 0.109 0.000 2.529 53 N HA 0.473 5.213 4.740 -0.000 0.000 0.278 53 N C -0.792 174.799 175.510 0.136 0.000 1.146 53 N CA -0.194 52.943 53.050 0.145 0.000 0.980 53 N CB 1.516 40.093 38.487 0.150 0.000 1.124 53 N HN 0.414 nan 8.380 nan 0.000 0.458 54 L N 2.144 123.492 121.223 0.208 0.000 2.307 54 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 54 L C 0.112 177.220 176.870 0.397 0.000 1.023 54 L CA -0.573 54.389 54.840 0.204 0.000 0.810 54 L CB 1.115 43.267 42.059 0.155 0.000 1.231 54 L HN 0.395 nan 8.230 nan 0.000 0.423 55 H N 1.705 120.860 119.070 0.142 0.000 2.495 55 H HA 0.236 4.791 4.556 -0.001 0.000 0.348 55 H C -0.834 174.541 175.328 0.078 0.000 1.113 55 H CA -0.924 55.215 56.048 0.152 0.000 1.195 55 H CB 2.748 32.602 29.762 0.154 0.000 1.521 55 H HN 0.421 nan 8.280 nan 0.000 0.509 56 Q N 2.888 122.765 119.800 0.129 0.000 2.279 56 Q HA 0.148 4.487 4.340 -0.000 0.000 0.256 56 Q C -1.084 174.931 176.000 0.026 0.000 0.937 56 Q CA -0.711 55.127 55.803 0.058 0.000 0.933 56 Q CB 0.674 29.419 28.738 0.012 0.000 1.189 56 Q HN 0.466 nan 8.270 nan 0.000 0.417 57 L N 4.933 126.177 121.223 0.036 0.000 2.601 57 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 57 L C 1.144 178.008 176.870 -0.011 0.000 1.219 57 L CA 2.312 57.164 54.840 0.020 0.000 0.915 57 L CB -0.004 42.069 42.059 0.022 0.000 1.160 57 L HN 0.933 nan 8.230 nan 0.000 0.494 58 G N 3.342 112.127 108.800 -0.026 0.000 2.195 58 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 58 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 58 G C 0.483 175.330 174.900 -0.088 0.000 0.984 58 G CA 0.326 45.398 45.100 -0.045 0.000 0.633 58 G HN 0.860 nan 8.290 nan 0.000 0.525 59 N N 0.690 119.313 118.700 -0.129 0.000 2.598 59 N HA 0.345 5.084 4.740 -0.000 0.000 0.295 59 N C 0.037 175.289 175.510 -0.429 0.000 1.729 59 N CA 0.031 52.934 53.050 -0.245 0.000 0.877 59 N CB 0.546 38.904 38.487 -0.214 0.000 1.405 59 N HN 0.477 nan 8.380 nan 0.000 0.491 60 E N -0.361 119.651 120.200 -0.315 0.000 2.371 60 E HA 0.338 4.687 4.350 -0.000 0.000 0.257 60 E C -0.573 175.689 176.600 -0.563 0.000 1.134 60 E CA -0.002 56.190 56.400 -0.348 0.000 0.919 60 E CB 0.739 30.453 29.700 0.023 0.000 1.025 60 E HN 0.152 nan 8.360 nan 0.000 0.438 61 F N 0.507 120.242 119.950 -0.358 0.000 2.425 61 F HA 0.324 4.851 4.527 -0.001 0.000 0.331 61 F C 0.716 176.536 175.800 0.033 0.000 1.085 61 F CA -0.777 57.121 58.000 -0.169 0.000 1.028 61 F CB 1.130 39.992 39.000 -0.229 0.000 1.177 61 F HN 0.118 nan 8.300 nan 0.000 0.487 62 E N 2.447 122.773 120.200 0.210 0.000 2.191 62 E HA 0.375 4.724 4.350 -0.000 0.000 0.274 62 E C -2.087 174.601 176.600 0.148 0.000 0.948 62 E CA -1.672 54.818 56.400 0.150 0.000 0.802 62 E CB 0.970 30.722 29.700 0.087 0.000 1.137 62 E HN 0.389 nan 8.360 nan 0.000 0.397 63 P HA 0.303 nan 4.420 nan 0.000 0.276 63 P C -0.563 176.826 177.300 0.148 0.000 1.252 63 P CA -0.353 62.813 63.100 0.110 0.000 0.802 63 P CB 1.204 32.950 31.700 0.078 0.000 1.035 64 K N -1.097 119.377 120.400 0.124 0.000 2.367 64 K HA 0.736 5.056 4.320 -0.000 0.000 0.272 64 K C -0.700 175.945 176.600 0.075 0.000 1.046 64 K CA -1.175 55.191 56.287 0.132 0.000 0.895 64 K CB 0.751 33.365 32.500 0.190 0.000 1.512 64 K HN 0.376 nan 8.250 nan 0.000 0.433 65 A N 0.786 123.639 122.820 0.055 0.000 2.555 65 A HA -0.058 4.262 4.320 -0.000 0.000 0.233 65 A C 1.175 178.780 177.584 0.035 0.000 1.060 65 A CA 0.438 52.495 52.037 0.033 0.000 0.759 65 A CB 0.240 19.253 19.000 0.021 0.000 0.995 65 A HN 0.882 nan 8.150 nan 0.000 0.506 66 Q N 1.033 120.848 119.800 0.025 0.000 2.096 66 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 66 Q C -0.224 175.789 176.000 0.021 0.000 0.982 66 Q CA 1.723 57.539 55.803 0.022 0.000 0.850 66 Q CB -0.026 28.721 28.738 0.016 0.000 0.901 66 Q HN 0.783 nan 8.270 nan 0.000 0.422 67 N N 1.299 120.010 118.700 0.018 0.000 2.918 67 N HA 0.161 4.900 4.740 -0.000 0.000 0.270 67 N C -0.907 174.615 175.510 0.019 0.000 1.536 67 N CA -0.065 52.994 53.050 0.016 0.000 0.877 67 N CB 1.464 39.957 38.487 0.011 0.000 1.190 67 N HN 0.153 nan 8.380 nan 0.000 0.492 68 V N -0.061 119.869 119.914 0.027 0.000 2.788 68 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 68 V C 0.460 176.570 176.094 0.025 0.000 1.069 68 V CA -0.144 62.175 62.300 0.032 0.000 1.173 68 V CB 0.511 32.365 31.823 0.051 0.000 0.925 68 V HN 0.481 nan 8.190 nan 0.000 0.492 69 R N 3.280 123.794 120.500 0.024 0.000 2.560 69 R HA 0.548 4.888 4.340 -0.000 0.000 0.267 69 R C -0.877 175.436 176.300 0.021 0.000 1.150 69 R CA -0.017 56.095 56.100 0.019 0.000 0.997 69 R CB 1.705 32.013 30.300 0.013 0.000 1.250 69 R HN 1.477 nan 8.270 nan 0.000 0.433 70 V N 2.388 122.315 119.914 0.021 0.000 2.811 70 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 70 V C 1.132 177.235 176.094 0.015 0.000 1.063 70 V CA 0.656 62.969 62.300 0.022 0.000 1.088 70 V CB 1.016 32.852 31.823 0.022 0.000 0.982 70 V HN 1.169 nan 8.190 nan 0.000 0.485 71 G N 3.158 111.968 108.800 0.017 0.000 2.160 71 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 71 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 71 G C 0.654 175.558 174.900 0.007 0.000 1.008 71 G CA 0.865 45.971 45.100 0.009 0.000 0.724 71 G HN 2.141 nan 8.290 nan 0.000 0.514 72 S N -1.633 114.073 115.700 0.009 0.000 2.540 72 S HA 0.725 5.195 4.470 -0.000 0.000 0.218 72 S C 1.076 175.676 174.600 0.000 0.000 0.977 72 S CA 1.001 59.203 58.200 0.004 0.000 0.918 72 S CB 0.815 64.018 63.200 0.005 0.000 0.806 72 S HN 1.784 nan 8.310 nan 0.000 0.496 73 A N 1.288 124.111 122.820 0.005 0.000 2.282 73 A HA 0.690 5.010 4.320 -0.000 0.000 0.319 73 A C -0.629 176.948 177.584 -0.012 0.000 1.121 73 A CA -0.485 51.551 52.037 -0.002 0.000 0.836 73 A CB 0.833 19.840 19.000 0.012 0.000 1.146 73 A HN 0.262 nan 8.150 nan 0.000 0.494 74 D N 1.478 121.857 120.400 -0.035 0.000 2.323 74 D HA 0.449 5.088 4.640 -0.000 0.000 0.242 74 D C -1.519 174.721 176.300 -0.101 0.000 1.347 74 D CA -0.014 53.957 54.000 -0.048 0.000 0.988 74 D CB 0.374 41.155 40.800 -0.032 0.000 1.314 74 D HN 0.412 nan 8.370 nan 0.000 0.564 75 L N 1.879 123.010 121.223 -0.154 0.000 2.362 75 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 75 L C -0.281 176.331 176.870 -0.430 0.000 1.002 75 L CA -1.100 53.540 54.840 -0.333 0.000 0.818 75 L CB 2.431 44.239 42.059 -0.418 0.000 1.298 75 L HN 0.390 nan 8.230 nan 0.000 0.420 76 C N 3.140 122.129 119.300 -0.518 0.000 2.322 76 C HA 0.677 5.137 4.460 -0.000 0.000 0.324 76 C C -0.561 174.113 174.990 -0.526 0.000 1.249 76 C CA -0.587 58.174 59.018 -0.429 0.000 1.453 76 C CB -0.453 27.125 27.740 -0.270 0.000 2.145 76 C HN 0.599 nan 8.230 nan 0.000 0.466 77 F N 6.240 126.072 119.950 -0.196 0.000 2.450 77 F HA 0.625 5.152 4.527 -0.001 0.000 0.332 77 F C 0.466 176.196 175.800 -0.117 0.000 1.093 77 F CA -0.959 56.944 58.000 -0.162 0.000 1.003 77 F CB 1.081 39.956 39.000 -0.207 0.000 1.151 77 F HN 0.274 nan 8.300 nan 0.000 0.474 78 I N 1.823 122.488 120.570 0.158 0.000 2.365 78 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 78 I C 0.323 176.513 176.117 0.122 0.000 1.004 78 I CA -0.113 61.259 61.300 0.121 0.000 1.311 78 I CB 1.216 39.324 38.000 0.180 0.000 1.401 78 I HN 0.509 nan 8.210 nan 0.000 0.491 79 T N 3.729 118.336 114.554 0.087 0.000 2.888 79 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 79 T C 0.512 175.258 174.700 0.076 0.000 1.017 79 T CA -0.498 61.647 62.100 0.075 0.000 1.022 79 T CB 1.083 69.993 68.868 0.069 0.000 1.013 79 T HN 0.502 nan 8.240 nan 0.000 0.465 80 D N 1.806 122.241 120.400 0.059 0.000 2.350 80 D HA 0.102 4.741 4.640 -0.000 0.000 0.213 80 D C 1.197 177.520 176.300 0.039 0.000 1.031 80 D CA 0.373 54.404 54.000 0.052 0.000 0.861 80 D CB 0.210 41.035 40.800 0.040 0.000 0.926 80 D HN 0.740 nan 8.370 nan 0.000 0.520 81 T N -1.298 113.276 114.554 0.033 0.000 2.813 81 T HA 0.227 4.576 4.350 -0.000 0.000 0.297 81 T C 0.711 175.434 174.700 0.038 0.000 1.036 81 T CA -0.745 61.369 62.100 0.022 0.000 1.044 81 T CB 1.420 70.291 68.868 0.004 0.000 0.993 81 T HN -0.256 nan 8.240 nan 0.000 0.535 82 V N 3.756 123.686 119.914 0.026 0.000 2.540 82 V HA 0.012 4.131 4.120 -0.000 0.000 0.297 82 V C 1.667 177.785 176.094 0.040 0.000 1.024 82 V CA -0.185 62.132 62.300 0.029 0.000 1.105 82 V CB 0.123 31.954 31.823 0.014 0.000 0.938 82 V HN 0.879 nan 8.190 nan 0.000 0.482 83 L N 5.510 126.769 121.223 0.060 0.000 2.042 83 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 83 L C 2.598 179.476 176.870 0.014 0.000 1.076 83 L CA 2.449 57.350 54.840 0.102 0.000 0.749 83 L CB -0.397 41.744 42.059 0.137 0.000 0.893 83 L HN 0.918 nan 8.230 nan 0.000 0.432 84 S N -1.678 114.010 115.700 -0.021 0.000 2.382 84 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 84 S C 1.719 176.270 174.600 -0.081 0.000 1.027 84 S CA 1.254 59.411 58.200 -0.073 0.000 0.991 84 S CB -0.734 62.439 63.200 -0.045 0.000 0.823 84 S HN 0.496 nan 8.310 nan 0.000 0.469 85 D N 2.698 123.076 120.400 -0.038 0.000 2.144 85 D HA 0.214 4.854 4.640 -0.000 0.000 0.200 85 D C 1.379 177.671 176.300 -0.014 0.000 0.978 85 D CA 1.096 55.081 54.000 -0.026 0.000 0.833 85 D CB -0.762 40.031 40.800 -0.012 0.000 0.961 85 D HN 0.601 nan 8.370 nan 0.000 0.470 89 H N 0.685 119.675 119.070 -0.134 0.000 2.353 89 H HA 0.046 4.601 4.556 -0.000 0.000 0.300 89 H C 1.482 176.712 175.328 -0.163 0.000 1.090 89 H CA 2.601 58.576 56.048 -0.121 0.000 1.327 89 H CB 0.088 29.794 29.762 -0.092 0.000 1.383 89 H HN 0.016 nan 8.280 nan 0.000 0.508 90 V N 0.825 120.638 119.914 -0.168 0.000 2.295 90 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 90 V C 2.248 178.144 176.094 -0.330 0.000 1.049 90 V CA 2.248 64.361 62.300 -0.313 0.000 1.024 90 V CB -0.476 31.169 31.823 -0.298 0.000 0.648 90 V HN 0.521 nan 8.190 nan 0.000 0.447 91 E N -0.142 119.911 120.200 -0.245 0.000 2.118 91 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 91 E C 1.908 178.397 176.600 -0.184 0.000 0.992 91 E CA 1.466 57.755 56.400 -0.185 0.000 0.804 91 E CB -0.181 29.432 29.700 -0.145 0.000 0.741 91 E HN 0.583 nan 8.360 nan 0.000 0.458 92 D N 0.380 120.650 120.400 -0.216 0.000 2.263 92 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 92 D C 1.492 177.654 176.300 -0.229 0.000 0.971 92 D CA 0.761 54.639 54.000 -0.202 0.000 0.867 92 D CB -0.042 40.635 40.800 -0.204 0.000 0.929 92 D HN 0.096 nan 8.370 nan 0.000 0.492 93 Q N -0.501 119.112 119.800 -0.311 0.000 2.415 93 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 93 Q C 1.237 177.131 176.000 -0.176 0.000 0.946 93 Q CA 0.498 56.133 55.803 -0.281 0.000 0.951 93 Q CB 0.301 28.801 28.738 -0.397 0.000 1.026 93 Q HN 0.311 nan 8.270 nan 0.000 0.510 94 G N -0.052 108.663 108.800 -0.142 0.000 2.132 94 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.228 94 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.228 94 G C -0.059 174.812 174.900 -0.047 0.000 1.000 94 G CA 0.183 45.237 45.100 -0.076 0.000 0.693 94 G HN 0.213 nan 8.290 nan 0.000 0.515 95 V N 0.711 120.572 119.914 -0.089 0.000 2.532 95 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 95 V C 0.799 176.883 176.094 -0.018 0.000 1.041 95 V CA -0.142 62.134 62.300 -0.040 0.000 0.926 95 V CB 1.843 33.571 31.823 -0.158 0.000 0.992 95 V HN 0.292 nan 8.190 nan 0.000 0.457 96 T N 6.114 120.705 114.554 0.062 0.000 2.728 96 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 96 T C 0.278 175.071 174.700 0.154 0.000 0.940 96 T CA -0.236 61.911 62.100 0.080 0.000 1.013 96 T CB 0.167 69.085 68.868 0.082 0.000 0.912 96 T HN 0.260 nan 8.240 nan 0.000 0.484 100 G N 3.062 112.007 108.800 0.243 0.000 2.335 100 G HA2 0.145 4.104 3.960 -0.000 0.000 0.592 100 G HA3 0.145 4.104 3.960 -0.000 0.000 0.592 100 G C -2.972 172.009 174.900 0.136 0.000 1.442 100 G CA -0.594 44.656 45.100 0.250 0.000 0.976 100 G HN 0.437 nan 8.290 nan 0.000 0.652 101 P HA 0.635 nan 4.420 nan 0.000 0.280 101 P C -0.176 177.191 177.300 0.112 0.000 1.244 101 P CA -0.349 62.829 63.100 0.130 0.000 0.784 101 P CB 1.503 33.252 31.700 0.082 0.000 0.913 102 V N -0.642 119.348 119.914 0.126 0.000 2.971 102 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 102 V C -0.466 175.674 176.094 0.076 0.000 1.130 102 V CA -1.253 61.109 62.300 0.103 0.000 0.964 102 V CB 2.305 34.210 31.823 0.136 0.000 1.029 102 V HN 0.229 nan 8.190 nan 0.000 0.427 103 K N 3.374 123.805 120.400 0.051 0.000 2.368 103 K HA 0.561 4.881 4.320 -0.000 0.000 0.282 103 K C -0.320 176.300 176.600 0.033 0.000 1.035 103 K CA -0.076 56.228 56.287 0.028 0.000 0.973 103 K CB 0.654 33.167 32.500 0.022 0.000 0.957 103 K HN 0.673 nan 8.250 nan 0.000 0.474 104 R N 0.587 121.091 120.500 0.006 0.000 2.947 104 R HA 0.452 4.792 4.340 -0.000 0.000 0.253 104 R C -0.475 175.812 176.300 -0.021 0.000 1.208 104 R CA -0.774 55.333 56.100 0.012 0.000 1.012 104 R CB 0.939 31.256 30.300 0.029 0.000 1.267 104 R HN 0.421 nan 8.270 nan 0.000 0.473 105 T N 0.529 115.076 114.554 -0.013 0.000 2.771 105 T HA 0.573 4.923 4.350 -0.000 0.000 0.281 105 T C 0.098 174.780 174.700 -0.029 0.000 0.982 105 T CA -0.538 61.555 62.100 -0.011 0.000 0.978 105 T CB 1.678 70.552 68.868 0.010 0.000 0.930 105 T HN 0.633 nan 8.240 nan 0.000 0.447 106 G N 0.561 109.350 108.800 -0.020 0.000 2.601 106 G HA2 0.589 4.549 3.960 -0.000 0.000 0.317 106 G HA3 0.589 4.549 3.960 -0.000 0.000 0.317 106 G C 1.014 175.988 174.900 0.124 0.000 1.246 106 G CA -0.364 44.748 45.100 0.019 0.000 1.012 106 G HN 0.750 nan 8.290 nan 0.000 0.494 107 A N -0.894 122.021 122.820 0.160 0.000 1.972 107 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 107 A C 1.892 179.546 177.584 0.117 0.000 1.169 107 A CA 1.458 53.563 52.037 0.113 0.000 0.635 107 A CB -0.125 18.928 19.000 0.088 0.000 0.810 107 A HN 0.418 nan 8.150 nan 0.000 0.446 108 Q N -1.235 118.686 119.800 0.201 0.000 2.198 108 Q HA 0.370 4.710 4.340 -0.000 0.000 0.209 108 Q C 0.707 176.804 176.000 0.162 0.000 0.848 108 Q CA 0.688 56.524 55.803 0.055 0.000 0.974 108 Q CB 0.708 29.293 28.738 -0.256 0.000 1.115 108 Q HN 0.757 nan 8.270 nan 0.000 0.494 109 G N 0.732 109.698 108.800 0.276 0.000 2.250 109 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 109 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 109 G C -1.330 173.681 174.900 0.186 0.000 1.325 109 G CA -0.526 44.698 45.100 0.205 0.000 1.091 109 G HN 0.261 nan 8.290 nan 0.000 0.476 110 A N 0.116 123.009 122.820 0.121 0.000 2.440 110 A HA 0.661 4.981 4.320 -0.000 0.000 0.251 110 A C 0.618 178.150 177.584 -0.086 0.000 1.089 110 A CA 0.717 52.769 52.037 0.026 0.000 0.779 110 A CB -0.498 18.521 19.000 0.032 0.000 1.022 110 A HN 1.892 nan 8.150 nan 0.000 0.492 111 I N -1.303 119.149 120.570 -0.196 0.000 3.108 111 I HA 0.760 4.930 4.170 -0.000 0.000 0.312 111 I C -0.485 175.537 176.117 -0.157 0.000 1.095 111 I CA -0.721 60.379 61.300 -0.334 0.000 1.000 111 I CB 2.399 40.076 38.000 -0.539 0.000 1.229 111 I HN 0.379 nan 8.210 nan 0.000 0.454 112 T N 2.109 116.585 114.554 -0.131 0.000 2.797 112 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 112 T C -0.350 174.318 174.700 -0.054 0.000 0.991 112 T CA -0.460 61.613 62.100 -0.046 0.000 0.979 112 T CB 1.461 70.331 68.868 0.004 0.000 0.943 112 T HN 0.678 nan 8.240 nan 0.000 0.444 113 S N 1.937 117.619 115.700 -0.031 0.000 2.599 113 S HA 0.859 5.328 4.470 -0.000 0.000 0.287 113 S C -1.087 173.535 174.600 0.037 0.000 1.105 113 S CA -0.939 57.181 58.200 -0.133 0.000 0.899 113 S CB 1.112 64.100 63.200 -0.352 0.000 1.100 113 S HN 0.702 nan 8.310 nan 0.000 0.482 114 F N -0.344 119.515 119.950 -0.152 0.000 2.603 114 F HA 0.874 5.401 4.527 -0.000 0.000 0.317 114 F C -1.788 173.955 175.800 -0.095 0.000 1.066 114 F CA -1.227 56.772 58.000 -0.002 0.000 0.941 114 F CB 0.793 39.852 39.000 0.099 0.000 1.291 114 F HN 0.461 nan 8.300 nan 0.000 0.472 115 Y N 1.832 122.274 120.300 0.235 0.000 2.499 115 Y HA 0.746 5.295 4.550 -0.001 0.000 0.347 115 Y C -0.648 175.422 175.900 0.283 0.000 0.987 115 Y CA -1.298 56.838 58.100 0.061 0.000 1.044 115 Y CB 2.153 40.624 38.460 0.019 0.000 1.245 115 Y HN 0.747 nan 8.280 nan 0.000 0.461 116 F N -1.256 118.835 119.950 0.235 0.000 2.741 116 F HA 0.738 5.264 4.527 -0.000 0.000 0.313 116 F C -1.480 174.410 175.800 0.150 0.000 1.153 116 F CA -1.637 56.483 58.000 0.200 0.000 0.931 116 F CB 1.284 40.420 39.000 0.227 0.000 1.335 116 F HN 0.173 nan 8.300 nan 0.000 0.460 117 R N 1.724 122.413 120.500 0.315 0.000 2.474 117 R HA 0.318 4.658 4.340 -0.000 0.000 0.295 117 R C -0.837 175.553 176.300 0.150 0.000 0.980 117 R CA -0.599 55.580 56.100 0.131 0.000 0.934 117 R CB 1.595 31.946 30.300 0.084 0.000 1.101 117 R HN 0.906 nan 8.270 nan 0.000 0.469 118 D N 2.252 122.596 120.400 -0.093 0.000 2.478 118 D HA 0.178 4.818 4.640 -0.000 0.000 0.269 118 D C -1.773 174.227 176.300 -0.499 0.000 1.232 118 D CA -1.890 51.771 54.000 -0.565 0.000 1.059 118 D CB 0.223 40.756 40.800 -0.445 0.000 1.104 118 D HN 0.057 nan 8.370 nan 0.000 0.566 119 P HA -0.038 nan 4.420 nan 0.000 0.220 119 P C 0.367 177.586 177.300 -0.135 0.000 1.148 119 P CA 1.077 63.989 63.100 -0.312 0.000 0.803 119 P CB 0.175 31.728 31.700 -0.245 0.000 0.782 120 D N -2.233 118.106 120.400 -0.102 0.000 2.349 120 D HA 0.114 4.753 4.640 -0.000 0.000 0.214 120 D C 1.382 177.665 176.300 -0.028 0.000 1.063 120 D CA 0.804 54.783 54.000 -0.036 0.000 0.847 120 D CB 0.244 41.044 40.800 -0.001 0.000 0.933 120 D HN 0.134 nan 8.370 nan 0.000 0.513 121 G N 1.531 110.304 108.800 -0.044 0.000 2.157 121 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 121 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 121 G C 0.248 175.140 174.900 -0.013 0.000 0.982 121 G CA -0.486 44.601 45.100 -0.022 0.000 0.650 121 G HN 0.155 nan 8.290 nan 0.000 0.527 122 N N 0.133 118.828 118.700 -0.008 0.000 2.412 122 N HA 0.251 4.991 4.740 -0.000 0.000 0.254 122 N C 0.178 175.679 175.510 -0.014 0.000 1.232 122 N CA 0.061 53.116 53.050 0.008 0.000 0.880 122 N CB 1.208 39.728 38.487 0.055 0.000 1.076 122 N HN 0.365 nan 8.380 nan 0.000 0.458 123 L N 4.194 125.405 121.223 -0.020 0.000 2.281 123 L HA 0.361 4.701 4.340 -0.000 0.000 0.285 123 L C -0.709 176.103 176.870 -0.097 0.000 1.074 123 L CA -0.162 54.654 54.840 -0.040 0.000 0.817 123 L CB 0.327 42.386 42.059 -0.001 0.000 1.168 123 L HN 0.323 nan 8.230 nan 0.000 0.434 124 I N 4.845 125.259 120.570 -0.260 0.000 2.378 124 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 124 I C -0.132 175.653 176.117 -0.553 0.000 0.992 124 I CA -0.386 60.664 61.300 -0.418 0.000 1.154 124 I CB 1.451 39.009 38.000 -0.736 0.000 1.315 124 I HN 0.664 nan 8.210 nan 0.000 0.448 125 E N 5.778 125.715 120.200 -0.438 0.000 2.165 125 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 125 E C -1.664 174.635 176.600 -0.502 0.000 0.889 125 E CA -0.493 55.522 56.400 -0.642 0.000 0.756 125 E CB 2.026 31.337 29.700 -0.647 0.000 1.131 125 E HN 0.371 nan 8.360 nan 0.000 0.411 126 V N 3.431 122.927 119.914 -0.697 0.000 2.435 126 V HA 0.495 4.614 4.120 -0.000 0.000 0.290 126 V C -0.361 175.463 176.094 -0.449 0.000 1.030 126 V CA -0.405 61.583 62.300 -0.519 0.000 0.881 126 V CB 1.672 33.102 31.823 -0.655 0.000 0.983 126 V HN 0.689 nan 8.190 nan 0.000 0.445 127 S N 2.130 117.709 115.700 -0.201 0.000 2.588 127 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 127 S C -0.543 174.011 174.600 -0.077 0.000 1.130 127 S CA -0.623 57.480 58.200 -0.161 0.000 0.855 127 S CB 2.280 65.335 63.200 -0.242 0.000 1.116 127 S HN 0.816 nan 8.310 nan 0.000 0.472 128 T N -0.026 114.474 114.554 -0.089 0.000 2.906 128 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 128 T C -0.732 173.888 174.700 -0.132 0.000 1.061 128 T CA -0.366 61.713 62.100 -0.035 0.000 1.000 128 T CB 0.780 69.671 68.868 0.039 0.000 1.103 128 T HN 0.537 nan 8.240 nan 0.000 0.486 129 Y N 1.474 121.786 120.300 0.021 0.000 2.500 129 Y HA 0.320 4.870 4.550 -0.000 0.000 0.270 129 Y C 1.776 177.688 175.900 0.020 0.000 1.134 129 Y CA -0.160 57.950 58.100 0.017 0.000 1.293 129 Y CB 0.428 38.897 38.460 0.014 0.000 1.063 129 Y HN 0.439 nan 8.280 nan 0.000 0.534 130 S N 1.487 117.268 115.700 0.136 0.000 2.560 130 S HA -0.015 4.455 4.470 -0.000 0.000 0.284 130 S C 0.332 174.968 174.600 0.061 0.000 1.327 130 S CA -0.640 57.613 58.200 0.089 0.000 1.055 130 S CB 0.170 63.412 63.200 0.069 0.000 0.868 130 S HN 0.297 nan 8.310 nan 0.000 0.506 131 N N 0.000 118.732 118.700 0.054 0.000 1.763 131 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 131 N CA 0.000 53.074 53.050 0.040 0.000 0.885 131 N CB 0.000 38.508 38.487 0.035 0.000 1.341 131 N HN 0.000 nan 8.380 nan 0.000 0.667