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 3blz_1_C DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.533 175.510 0.038 0.000 1.280 3 N CA 0.000 53.067 53.050 0.029 0.000 0.885 3 N CB 0.000 38.506 38.487 0.031 0.000 1.341 4 T N -1.834 112.752 114.554 0.053 0.000 2.929 4 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 4 T C 0.781 175.530 174.700 0.081 0.000 1.014 4 T CA 0.258 62.397 62.100 0.065 0.000 1.051 4 T CB 1.064 69.981 68.868 0.081 0.000 1.028 4 T HN 1.487 nan 8.240 nan 0.000 0.485 5 T N -0.291 114.312 114.554 0.081 0.000 2.881 5 T HA 0.287 4.637 4.350 -0.000 0.000 0.278 5 T C 0.875 175.652 174.700 0.128 0.000 0.982 5 T CA -0.777 61.386 62.100 0.105 0.000 0.989 5 T CB 0.637 69.559 68.868 0.091 0.000 1.058 5 T HN 0.656 nan 8.240 nan 0.000 0.529 6 Y N 1.243 121.583 120.300 0.068 0.000 2.128 6 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 6 Y C 2.223 178.184 175.900 0.101 0.000 1.154 6 Y CA 1.863 60.010 58.100 0.078 0.000 1.149 6 Y CB -0.790 37.697 38.460 0.045 0.000 0.976 6 Y HN 0.427 nan 8.280 nan 0.000 0.505 7 V N 0.804 120.805 119.914 0.144 0.000 2.332 7 V HA -0.370 3.749 4.120 -0.000 0.000 0.248 7 V C 2.242 178.371 176.094 0.059 0.000 1.055 7 V CA 2.369 64.721 62.300 0.087 0.000 1.038 7 V CB -0.824 31.058 31.823 0.097 0.000 0.651 7 V HN 0.493 nan 8.190 nan 0.000 0.450 8 Q N -0.630 119.197 119.800 0.044 0.000 2.050 8 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 8 Q C 2.409 178.452 176.000 0.071 0.000 0.980 8 Q CA 1.514 57.350 55.803 0.054 0.000 0.840 8 Q CB -0.192 28.576 28.738 0.049 0.000 0.898 8 Q HN 0.603 nan 8.270 nan 0.000 0.424 9 E N 0.066 120.277 120.200 0.018 0.000 2.106 9 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 9 E C 1.733 178.184 176.600 -0.248 0.000 0.984 9 E CA 0.853 57.254 56.400 0.002 0.000 0.806 9 E CB -0.334 29.392 29.700 0.042 0.000 0.750 9 E HN 0.422 nan 8.360 nan 0.000 0.458 10 Y N 1.281 121.291 120.300 -0.483 0.000 2.097 10 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 10 Y C 2.574 178.338 175.900 -0.227 0.000 1.152 10 Y CA 2.491 60.304 58.100 -0.478 0.000 1.136 10 Y CB -0.546 37.593 38.460 -0.535 0.000 0.975 10 Y HN 0.204 nan 8.280 nan 0.000 0.498 11 H N -0.246 118.801 119.070 -0.037 0.000 2.352 11 H HA -0.157 4.398 4.556 -0.000 0.000 0.299 11 H C 2.155 177.405 175.328 -0.130 0.000 1.097 11 H CA 1.874 57.895 56.048 -0.044 0.000 1.311 11 H CB -0.357 29.427 29.762 0.037 0.000 1.377 11 H HN 0.426 nan 8.280 nan 0.000 0.504 12 A N 0.591 123.413 122.820 0.004 0.000 1.902 12 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 12 A C 2.521 180.002 177.584 -0.171 0.000 1.181 12 A CA 1.632 53.672 52.037 0.005 0.000 0.623 12 A CB -0.730 18.400 19.000 0.216 0.000 0.818 12 A HN 0.532 nan 8.150 nan 0.000 0.443 13 I N -0.505 119.814 120.570 -0.418 0.000 2.252 13 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 13 I C 2.295 178.126 176.117 -0.477 0.000 1.102 13 I CA 0.953 61.923 61.300 -0.551 0.000 1.385 13 I CB -0.317 37.183 38.000 -0.833 0.000 1.064 13 I HN 0.138 nan 8.210 nan 0.000 0.414 14 V N 0.715 120.301 119.914 -0.547 0.000 2.407 14 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 14 V C 2.707 178.601 176.094 -0.333 0.000 1.055 14 V CA 2.185 64.204 62.300 -0.468 0.000 1.049 14 V CB -0.625 30.891 31.823 -0.511 0.000 0.662 14 V HN 0.505 nan 8.190 nan 0.000 0.455 15 E N -0.263 119.737 120.200 -0.333 0.000 2.085 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 15 E C 2.132 178.631 176.600 -0.168 0.000 0.994 15 E CA 1.742 58.001 56.400 -0.235 0.000 0.801 15 E CB -0.384 29.189 29.700 -0.212 0.000 0.743 15 E HN 0.545 nan 8.360 nan 0.000 0.453 16 V N 0.888 120.696 119.914 -0.178 0.000 2.270 16 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 16 V C 2.773 178.741 176.094 -0.209 0.000 1.043 16 V CA 2.123 64.323 62.300 -0.166 0.000 1.014 16 V CB -0.615 31.116 31.823 -0.153 0.000 0.645 16 V HN 0.444 nan 8.190 nan 0.000 0.447 17 L N -0.066 120.984 121.223 -0.290 0.000 2.191 17 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 17 L C 2.557 179.354 176.870 -0.122 0.000 1.103 17 L CA 1.291 55.945 54.840 -0.309 0.000 0.769 17 L CB -0.630 41.173 42.059 -0.426 0.000 0.908 17 L HN 0.301 nan 8.230 nan 0.000 0.438 18 S N -0.217 115.408 115.700 -0.125 0.000 2.419 18 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 18 S C 1.926 176.505 174.600 -0.034 0.000 1.016 18 S CA 1.127 59.284 58.200 -0.071 0.000 0.974 18 S CB -0.043 63.102 63.200 -0.092 0.000 0.786 18 S HN 0.401 nan 8.310 nan 0.000 0.492 19 K N 0.027 120.408 120.400 -0.032 0.000 2.057 19 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 19 K C 1.971 178.602 176.600 0.052 0.000 1.050 19 K CA 1.334 57.620 56.287 -0.001 0.000 0.935 19 K CB -0.327 32.170 32.500 -0.006 0.000 0.715 19 K HN 0.399 nan 8.250 nan 0.000 0.439 20 Y N 2.773 123.054 120.300 -0.032 0.000 2.097 20 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 20 Y C 1.766 177.708 175.900 0.069 0.000 1.152 20 Y CA 1.669 59.805 58.100 0.060 0.000 1.136 20 Y CB -0.302 38.152 38.460 -0.010 0.000 0.975 20 Y HN 0.081 nan 8.280 nan 0.000 0.498 21 N N 0.480 119.133 118.700 -0.078 0.000 2.166 21 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 21 N C 1.908 177.357 175.510 -0.102 0.000 1.019 21 N CA 1.600 54.577 53.050 -0.122 0.000 0.856 21 N CB -0.515 37.974 38.487 0.003 0.000 0.993 21 N HN 0.643 nan 8.380 nan 0.000 0.426 22 E N 0.343 120.507 120.200 -0.060 0.000 2.072 22 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 22 E C 1.960 178.534 176.600 -0.044 0.000 0.985 22 E CA 1.052 57.429 56.400 -0.038 0.000 0.801 22 E CB -0.238 29.446 29.700 -0.025 0.000 0.750 22 E HN 0.330 nan 8.360 nan 0.000 0.452 23 G N 0.369 109.134 108.800 -0.058 0.000 2.440 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 23 G C 1.520 176.386 174.900 -0.056 0.000 1.154 23 G CA 0.828 45.898 45.100 -0.050 0.000 0.767 23 G HN 0.432 nan 8.290 nan 0.000 0.552 24 G N 0.356 109.077 108.800 -0.132 0.000 2.421 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 24 G C 1.694 176.637 174.900 0.071 0.000 1.171 24 G CA 1.220 46.291 45.100 -0.049 0.000 0.775 24 G HN 0.503 nan 8.290 nan 0.000 0.543 25 K N 0.473 120.885 120.400 0.019 0.000 2.147 25 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 25 K C 2.083 178.710 176.600 0.045 0.000 1.049 25 K CA 1.067 57.376 56.287 0.037 0.000 0.936 25 K CB -0.092 32.416 32.500 0.013 0.000 0.722 25 K HN 0.208 nan 8.250 nan 0.000 0.446 26 K N -0.353 120.066 120.400 0.032 0.000 2.404 26 K HA 0.154 4.473 4.320 -0.000 0.000 0.194 26 K C 0.149 176.780 176.600 0.052 0.000 1.023 26 K CA 0.481 56.788 56.287 0.033 0.000 1.094 26 K CB 0.612 33.120 32.500 0.012 0.000 0.841 26 K HN 0.231 nan 8.250 nan 0.000 0.523 27 A N 2.933 125.800 122.820 0.080 0.000 2.560 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.299 27 A C -0.471 177.133 177.584 0.034 0.000 1.484 27 A CA 1.161 53.257 52.037 0.099 0.000 0.749 27 A CB -1.590 17.498 19.000 0.146 0.000 1.072 27 A HN 0.422 nan 8.150 nan 0.000 0.426 28 D N -0.316 120.085 120.400 0.002 0.000 2.421 28 D HA 0.463 5.103 4.640 -0.000 0.000 0.254 28 D C 1.146 177.408 176.300 -0.064 0.000 1.238 28 D CA 0.316 54.300 54.000 -0.027 0.000 0.919 28 D CB 0.980 41.767 40.800 -0.022 0.000 1.152 28 D HN 0.528 nan 8.370 nan 0.000 0.552 29 S N 1.495 117.138 115.700 -0.095 0.000 2.469 29 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 29 S C 1.800 176.214 174.600 -0.310 0.000 0.998 29 S CA 1.557 59.641 58.200 -0.194 0.000 0.957 29 S CB -0.569 62.510 63.200 -0.202 0.000 0.764 29 S HN 0.530 nan 8.310 nan 0.000 0.514 30 T N 0.131 114.565 114.554 -0.201 0.000 2.915 30 T HA 0.179 4.528 4.350 -0.000 0.000 0.269 30 T C 1.043 175.664 174.700 -0.131 0.000 1.071 30 T CA 0.305 62.297 62.100 -0.180 0.000 1.132 30 T CB -0.784 68.017 68.868 -0.112 0.000 0.878 30 T HN 0.459 nan 8.240 nan 0.000 0.479 34 P HA 0.074 nan 4.420 nan 0.000 0.225 34 P C 0.630 177.967 177.300 0.061 0.000 1.148 34 P CA 1.688 64.824 63.100 0.060 0.000 0.779 34 P CB 0.112 31.820 31.700 0.014 0.000 0.780 35 A N -1.952 120.897 122.820 0.048 0.000 2.167 35 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 35 A C 0.519 177.924 177.584 -0.298 0.000 1.151 35 A CA 0.610 52.540 52.037 -0.178 0.000 0.735 35 A CB -0.792 17.996 19.000 -0.354 0.000 0.802 35 A HN 0.091 nan 8.150 nan 0.000 0.467 36 F N -0.429 119.612 119.950 0.151 0.000 2.469 36 F HA 0.461 4.988 4.527 -0.000 0.000 0.332 36 F C 0.905 176.779 175.800 0.123 0.000 1.103 36 F CA -0.704 57.393 58.000 0.162 0.000 0.979 36 F CB 1.622 40.775 39.000 0.255 0.000 1.137 36 F HN -0.048 nan 8.300 nan 0.000 0.463 37 S N 1.092 116.945 115.700 0.255 0.000 2.563 37 S HA 0.001 4.471 4.470 -0.000 0.000 0.284 37 S C 1.483 176.188 174.600 0.175 0.000 1.331 37 S CA 0.065 58.367 58.200 0.170 0.000 1.047 37 S CB 0.578 63.852 63.200 0.124 0.000 0.859 37 S HN 0.838 nan 8.310 nan 0.000 0.514 38 S N 3.218 118.991 115.700 0.122 0.000 2.419 38 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 38 S C 1.154 175.790 174.600 0.061 0.000 1.019 38 S CA 1.193 59.449 58.200 0.093 0.000 0.982 38 S CB -0.490 62.750 63.200 0.066 0.000 0.789 38 S HN 0.863 nan 8.310 nan 0.000 0.490 39 Q N 1.071 120.909 119.800 0.063 0.000 2.222 39 Q HA 0.536 4.876 4.340 -0.000 0.000 0.206 39 Q C 0.362 176.391 176.000 0.049 0.000 0.877 39 Q CA -0.025 55.805 55.803 0.044 0.000 0.958 39 Q CB 0.417 29.180 28.738 0.042 0.000 1.075 39 Q HN 0.673 nan 8.270 nan 0.000 0.483 40 A N 1.396 124.256 122.820 0.067 0.000 2.407 40 A HA 0.415 4.735 4.320 -0.000 0.000 0.248 40 A C 0.490 178.046 177.584 -0.046 0.000 1.082 40 A CA -0.039 52.044 52.037 0.078 0.000 0.785 40 A CB 0.355 19.493 19.000 0.231 0.000 1.020 40 A HN 0.261 nan 8.150 nan 0.000 0.489 41 T N -0.695 113.829 114.554 -0.050 0.000 2.930 41 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 41 T C -0.423 174.117 174.700 -0.267 0.000 1.052 41 T CA -0.576 61.400 62.100 -0.206 0.000 1.017 41 T CB 1.238 70.035 68.868 -0.118 0.000 1.137 41 T HN 0.856 nan 8.240 nan 0.000 0.511 42 I N 1.215 121.476 120.570 -0.516 0.000 2.498 42 I HA 0.740 4.910 4.170 -0.000 0.000 0.290 42 I C -1.990 173.745 176.117 -0.636 0.000 1.032 42 I CA -1.314 59.744 61.300 -0.403 0.000 1.073 42 I CB 1.249 39.037 38.000 -0.354 0.000 1.251 42 I HN 0.699 nan 8.210 nan 0.000 0.426 43 F N 4.660 124.597 119.950 -0.020 0.000 2.601 43 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 43 F C 0.359 176.026 175.800 -0.222 0.000 1.089 43 F CA -0.407 57.556 58.000 -0.062 0.000 0.940 43 F CB 2.186 41.136 39.000 -0.083 0.000 1.273 43 F HN 0.510 nan 8.300 nan 0.000 0.450 44 G N 0.280 108.999 108.800 -0.134 0.000 2.815 44 G HA2 0.639 4.599 3.960 -0.000 0.000 0.305 44 G HA3 0.639 4.599 3.960 -0.000 0.000 0.305 44 G C -2.233 172.550 174.900 -0.196 0.000 1.277 44 G CA -0.735 44.016 45.100 -0.582 0.000 0.795 44 G HN 0.469 nan 8.290 nan 0.000 0.528 45 V N 1.756 121.563 119.914 -0.178 0.000 2.540 45 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 45 V C -0.492 175.608 176.094 0.009 0.000 1.035 45 V CA -0.652 61.622 62.300 -0.044 0.000 0.873 45 V CB 1.488 33.295 31.823 -0.027 0.000 0.992 45 V HN 0.982 nan 8.190 nan 0.000 0.428 46 D N 3.365 123.787 120.400 0.037 0.000 2.447 46 D HA 0.105 4.745 4.640 -0.000 0.000 0.265 46 D C 1.263 177.596 176.300 0.056 0.000 1.250 46 D CA -0.367 53.669 54.000 0.061 0.000 1.046 46 D CB 0.977 41.813 40.800 0.060 0.000 1.095 46 D HN 0.170 nan 8.370 nan 0.000 0.555 47 V N -0.283 119.668 119.914 0.062 0.000 2.688 47 V HA -0.169 3.950 4.120 -0.000 0.000 0.256 47 V C 0.510 176.629 176.094 0.043 0.000 1.084 47 V CA 1.999 64.332 62.300 0.056 0.000 1.103 47 V CB -0.600 31.258 31.823 0.058 0.000 0.688 47 V HN 0.430 nan 8.190 nan 0.000 0.480 48 D N 0.544 120.966 120.400 0.037 0.000 2.358 48 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 48 D C 0.627 176.940 176.300 0.022 0.000 1.123 48 D CA 0.153 54.169 54.000 0.027 0.000 0.833 48 D CB -0.154 40.660 40.800 0.024 0.000 0.946 48 D HN 0.534 nan 8.370 nan 0.000 0.505 49 N N 0.592 119.306 118.700 0.024 0.000 2.800 49 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 49 N C -0.201 175.312 175.510 0.005 0.000 1.078 49 N CA 0.781 53.840 53.050 0.015 0.000 0.804 49 N CB -1.134 37.360 38.487 0.011 0.000 1.135 49 N HN 0.393 nan 8.380 nan 0.000 0.565 50 K N 0.500 120.906 120.400 0.011 0.000 2.110 50 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 50 K C 0.301 176.907 176.600 0.010 0.000 0.975 50 K CA -0.938 55.353 56.287 0.007 0.000 0.895 50 K CB 1.448 33.956 32.500 0.014 0.000 1.060 50 K HN -0.025 nan 8.250 nan 0.000 0.448 51 L N 1.786 123.008 121.223 -0.001 0.000 2.499 51 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 51 L C -0.109 176.810 176.870 0.082 0.000 1.195 51 L CA 1.334 56.182 54.840 0.014 0.000 0.882 51 L CB 0.620 42.650 42.059 -0.047 0.000 1.133 51 L HN 0.620 nan 8.230 nan 0.000 0.483 52 T N 3.800 118.436 114.554 0.137 0.000 2.916 52 T HA 0.818 5.168 4.350 -0.000 0.000 0.298 52 T C -0.273 174.538 174.700 0.185 0.000 1.031 52 T CA 0.207 62.391 62.100 0.140 0.000 0.993 52 T CB 0.961 69.882 68.868 0.088 0.000 1.045 52 T HN 1.187 nan 8.240 nan 0.000 0.454 53 G N 1.929 110.770 108.800 0.069 0.000 2.288 53 G HA2 0.543 4.503 3.960 -0.000 0.000 0.227 53 G HA3 0.543 4.503 3.960 -0.000 0.000 0.227 53 G C 0.043 174.724 174.900 -0.365 0.000 1.339 53 G CA 0.250 45.209 45.100 -0.234 0.000 1.057 53 G HN 1.972 nan 8.290 nan 0.000 0.470 54 G N -0.911 107.360 108.800 -0.881 0.000 2.292 54 G HA2 0.490 4.450 3.960 -0.000 0.000 0.194 54 G HA3 0.490 4.450 3.960 -0.000 0.000 0.194 54 G C -3.217 171.384 174.900 -0.498 0.000 1.329 54 G CA 0.380 45.163 45.100 -0.527 0.000 1.100 54 G HN 1.011 nan 8.290 nan 0.000 0.470 55 P HA 0.245 nan 4.420 nan 0.000 0.266 55 P C 0.997 178.068 177.300 -0.382 0.000 1.193 55 P CA -0.172 62.771 63.100 -0.262 0.000 0.770 55 P CB 0.557 32.153 31.700 -0.173 0.000 0.836 56 I N 2.650 122.960 120.570 -0.432 0.000 2.530 56 I HA -0.242 3.928 4.170 -0.000 0.000 0.257 56 I C 1.983 177.492 176.117 -1.013 0.000 1.179 56 I CA 1.572 62.433 61.300 -0.732 0.000 1.440 56 I CB -0.608 36.914 38.000 -0.797 0.000 1.087 56 I HN 0.324 nan 8.210 nan 0.000 0.440 57 Q N 0.627 120.045 119.800 -0.636 0.000 2.297 57 Q HA -0.123 4.216 4.340 -0.000 0.000 0.208 57 Q C 2.171 177.940 176.000 -0.385 0.000 0.981 57 Q CA 1.825 57.357 55.803 -0.451 0.000 0.876 57 Q CB -0.902 27.754 28.738 -0.136 0.000 0.921 57 Q HN 0.526 nan 8.270 nan 0.000 0.446 58 G N 0.264 108.828 108.800 -0.393 0.000 2.422 58 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 58 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 58 G C 1.270 175.956 174.900 -0.356 0.000 1.140 58 G CA 0.807 45.722 45.100 -0.307 0.000 0.775 58 G HN 0.432 nan 8.290 nan 0.000 0.545 59 L N -0.046 120.868 121.223 -0.515 0.000 2.027 59 L HA 0.112 4.452 4.340 -0.000 0.000 0.206 59 L C 2.482 179.158 176.870 -0.323 0.000 1.074 59 L CA 1.563 56.104 54.840 -0.498 0.000 0.745 59 L CB -0.726 40.958 42.059 -0.625 0.000 0.898 59 L HN 0.162 nan 8.230 nan 0.000 0.433 60 F N 0.326 120.103 119.950 -0.288 0.000 2.161 60 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 60 F C 2.378 178.058 175.800 -0.201 0.000 1.089 60 F CA 1.096 58.962 58.000 -0.223 0.000 1.282 60 F CB -1.527 37.369 39.000 -0.173 0.000 1.010 60 F HN 0.203 nan 8.300 nan 0.000 0.485 61 D N 0.136 120.518 120.400 -0.031 0.000 2.117 61 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 61 D C 2.610 178.836 176.300 -0.124 0.000 0.987 61 D CA 1.043 55.002 54.000 -0.069 0.000 0.829 61 D CB -0.635 40.118 40.800 -0.079 0.000 0.961 61 D HN 0.097 nan 8.370 nan 0.000 0.460 62 V N 1.459 121.245 119.914 -0.215 0.000 2.295 62 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 62 V C 2.453 178.297 176.094 -0.416 0.000 1.049 62 V CA 0.981 63.097 62.300 -0.307 0.000 1.024 62 V CB -0.234 31.316 31.823 -0.455 0.000 0.648 62 V HN 0.175 nan 8.190 nan 0.000 0.447 63 I N 0.295 120.583 120.570 -0.470 0.000 2.163 63 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 63 I C 2.270 178.311 176.117 -0.126 0.000 1.085 63 I CA 1.849 62.915 61.300 -0.389 0.000 1.347 63 I CB -1.265 36.595 38.000 -0.234 0.000 1.044 63 I HN 0.368 nan 8.210 nan 0.000 0.408 64 D N 0.540 120.888 120.400 -0.087 0.000 2.183 64 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 64 D C 1.742 178.026 176.300 -0.027 0.000 0.969 64 D CA 0.925 54.902 54.000 -0.038 0.000 0.842 64 D CB -0.110 40.673 40.800 -0.028 0.000 0.957 64 D HN 0.372 nan 8.370 nan 0.000 0.484 65 N N -0.610 118.066 118.700 -0.040 0.000 2.348 65 N HA 0.023 4.763 4.740 -0.000 0.000 0.183 65 N C 1.576 177.077 175.510 -0.016 0.000 1.094 65 N CA 0.184 53.222 53.050 -0.021 0.000 0.885 65 N CB 1.210 39.685 38.487 -0.019 0.000 1.065 65 N HN 0.068 nan 8.380 nan 0.000 0.472 66 V N 0.086 119.994 119.914 -0.010 0.000 2.911 66 V HA 0.232 4.352 4.120 -0.000 0.000 0.237 66 V C 0.324 176.436 176.094 0.029 0.000 1.156 66 V CA 0.198 62.526 62.300 0.047 0.000 1.180 66 V CB 0.078 31.982 31.823 0.135 0.000 0.932 66 V HN -0.079 nan 8.190 nan 0.000 0.483 67 F N 1.417 121.258 119.950 -0.183 0.000 2.490 67 F HA 0.362 4.889 4.527 -0.000 0.000 0.336 67 F C 0.809 176.370 175.800 -0.399 0.000 1.178 67 F CA -0.613 57.273 58.000 -0.190 0.000 1.301 67 F CB -0.085 38.896 39.000 -0.032 0.000 1.175 67 F HN 0.191 nan 8.300 nan 0.000 0.593 68 H N 0.499 119.667 119.070 0.164 0.000 2.670 68 H HA 0.314 4.870 4.556 -0.000 0.000 0.361 68 H C -2.393 172.974 175.328 0.065 0.000 1.169 68 H CA -2.166 53.934 56.048 0.085 0.000 1.198 68 H CB 1.257 31.035 29.762 0.026 0.000 1.700 68 H HN 0.137 nan 8.280 nan 0.000 0.542 69 P HA -0.011 nan 4.420 nan 0.000 0.264 69 P C -0.428 176.917 177.300 0.075 0.000 1.183 69 P CA 0.350 63.511 63.100 0.102 0.000 0.763 69 P CB 0.501 32.245 31.700 0.073 0.000 0.807 70 S N 4.898 120.629 115.700 0.051 0.000 2.130 70 S HA 0.225 4.695 4.470 -0.000 0.000 0.165 70 S C -1.494 173.115 174.600 0.015 0.000 1.677 70 S CA -0.928 57.285 58.200 0.023 0.000 1.227 70 S CB 0.682 63.889 63.200 0.013 0.000 1.115 70 S HN 0.445 nan 8.310 nan 0.000 0.452 71 P HA -0.101 nan 4.420 nan 0.000 0.219 71 P C 0.644 177.946 177.300 0.002 0.000 1.146 71 P CA 1.102 64.206 63.100 0.006 0.000 0.808 71 P CB 0.307 32.008 31.700 0.002 0.000 0.779 72 E N -0.392 119.806 120.200 -0.003 0.000 2.479 72 E HA 0.199 4.549 4.350 -0.000 0.000 0.193 72 E C 0.920 177.519 176.600 -0.001 0.000 1.049 72 E CA -0.275 56.121 56.400 -0.006 0.000 0.870 72 E CB -0.335 29.356 29.700 -0.015 0.000 0.944 72 E HN 0.182 nan 8.360 nan 0.000 0.492 73 A N 1.654 124.478 122.820 0.006 0.000 2.498 73 A HA 0.133 4.453 4.320 -0.000 0.000 0.239 73 A C 0.243 177.841 177.584 0.023 0.000 1.068 73 A CA 0.427 52.476 52.037 0.019 0.000 0.766 73 A CB 0.266 19.287 19.000 0.035 0.000 1.003 73 A HN -0.046 nan 8.150 nan 0.000 0.497 74 K N 0.907 121.325 120.400 0.030 0.000 2.507 74 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 74 K C -0.861 175.768 176.600 0.049 0.000 0.943 74 K CA -0.326 55.980 56.287 0.031 0.000 0.794 74 K CB 2.332 34.844 32.500 0.020 0.000 1.188 74 K HN 0.840 nan 8.250 nan 0.000 0.428 75 A N 1.649 124.501 122.820 0.054 0.000 2.355 75 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 75 A C -1.197 176.427 177.584 0.065 0.000 1.117 75 A CA -0.679 51.404 52.037 0.077 0.000 0.785 75 A CB 1.561 20.613 19.000 0.086 0.000 1.254 75 A HN 0.686 nan 8.150 nan 0.000 0.453 76 A N 1.948 124.814 122.820 0.077 0.000 2.335 76 A HA 0.633 4.953 4.320 -0.000 0.000 0.304 76 A C -0.562 177.069 177.584 0.078 0.000 1.118 76 A CA -0.395 51.684 52.037 0.068 0.000 0.757 76 A CB 0.373 19.410 19.000 0.061 0.000 1.188 76 A HN 0.721 nan 8.150 nan 0.000 0.460 77 I N 3.571 124.180 120.570 0.065 0.000 2.278 77 I HA 0.104 4.273 4.170 -0.000 0.000 0.300 77 I C 1.570 177.742 176.117 0.092 0.000 1.174 77 I CA -0.096 61.238 61.300 0.057 0.000 1.347 77 I CB 0.749 38.745 38.000 -0.006 0.000 1.473 77 I HN 0.812 nan 8.210 nan 0.000 0.595 78 A N 6.417 129.294 122.820 0.096 0.000 1.933 78 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 78 A C 1.296 178.956 177.584 0.126 0.000 1.175 78 A CA 1.178 53.278 52.037 0.104 0.000 0.628 78 A CB 0.049 19.109 19.000 0.100 0.000 0.814 78 A HN 0.735 nan 8.150 nan 0.000 0.444 79 R N -1.184 119.401 120.500 0.142 0.000 2.579 79 R HA 0.563 4.903 4.340 -0.000 0.000 0.260 79 R C -2.374 174.021 176.300 0.158 0.000 1.103 79 R CA -0.557 55.640 56.100 0.162 0.000 0.942 79 R CB 0.868 31.265 30.300 0.161 0.000 1.251 79 R HN 0.183 nan 8.270 nan 0.000 0.450 80 I N 3.312 124.002 120.570 0.201 0.000 2.468 80 I HA 0.278 4.447 4.170 -0.000 0.000 0.285 80 I C -1.096 175.154 176.117 0.221 0.000 1.039 80 I CA -0.926 60.457 61.300 0.139 0.000 1.074 80 I CB 2.126 40.139 38.000 0.021 0.000 1.228 80 I HN 0.491 nan 8.210 nan 0.000 0.436 81 D N 7.226 127.712 120.400 0.144 0.000 2.232 81 D HA 0.602 5.242 4.640 -0.000 0.000 0.242 81 D C -0.485 175.895 176.300 0.133 0.000 1.093 81 D CA 0.109 54.203 54.000 0.156 0.000 0.845 81 D CB 1.794 42.656 40.800 0.104 0.000 1.124 81 D HN 0.289 nan 8.370 nan 0.000 0.467 82 I N 1.929 122.630 120.570 0.218 0.000 2.447 82 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 82 I C -0.832 175.405 176.117 0.199 0.000 1.023 82 I CA -0.946 60.447 61.300 0.155 0.000 1.083 82 I CB 2.083 40.136 38.000 0.088 0.000 1.245 82 I HN -0.076 nan 8.210 nan 0.000 0.434 83 V N 5.734 125.761 119.914 0.189 0.000 2.419 83 V HA 0.577 4.696 4.120 -0.000 0.000 0.287 83 V C 0.856 177.062 176.094 0.185 0.000 1.017 83 V CA 0.039 62.439 62.300 0.166 0.000 0.844 83 V CB 0.733 32.626 31.823 0.118 0.000 1.011 83 V HN 1.121 nan 8.190 nan 0.000 0.429 84 G N 5.231 114.139 108.800 0.180 0.000 2.672 84 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.332 84 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.332 84 G C 1.174 176.190 174.900 0.193 0.000 1.213 84 G CA 1.451 46.644 45.100 0.154 0.000 0.980 84 G HN 1.321 nan 8.290 nan 0.000 0.548 85 T N -0.798 113.813 114.554 0.096 0.000 3.129 85 T HA 0.642 4.991 4.350 -0.000 0.000 0.251 85 T C 0.756 175.518 174.700 0.104 0.000 1.117 85 T CA 1.510 63.589 62.100 -0.034 0.000 1.034 85 T CB 0.129 68.945 68.868 -0.087 0.000 0.968 85 T HN 1.894 nan 8.240 nan 0.000 0.526 86 A N 0.449 123.447 122.820 0.298 0.000 2.355 86 A HA 0.951 5.271 4.320 -0.000 0.000 0.324 86 A C -0.331 177.470 177.584 0.362 0.000 1.117 86 A CA -0.623 51.614 52.037 0.332 0.000 0.785 86 A CB 1.562 20.667 19.000 0.174 0.000 1.254 86 A HN 0.902 nan 8.150 nan 0.000 0.453 87 A N 0.509 123.488 122.820 0.264 0.000 2.594 87 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 87 A C -0.475 177.144 177.584 0.058 0.000 1.071 87 A CA 0.142 52.208 52.037 0.049 0.000 0.685 87 A CB 1.215 20.017 19.000 -0.331 0.000 1.285 87 A HN 2.278 nan 8.150 nan 0.000 0.405 88 S N 0.204 115.933 115.700 0.047 0.000 2.557 88 S HA 0.879 5.348 4.470 -0.000 0.000 0.291 88 S C -0.501 174.167 174.600 0.112 0.000 1.116 88 S CA 0.029 58.288 58.200 0.099 0.000 0.992 88 S CB 1.594 64.855 63.200 0.102 0.000 1.028 88 S HN 2.316 nan 8.310 nan 0.000 0.484 89 A N 2.574 125.505 122.820 0.185 0.000 2.401 89 A HA 0.873 5.193 4.320 -0.000 0.000 0.310 89 A C -0.466 177.333 177.584 0.359 0.000 1.075 89 A CA -0.998 51.150 52.037 0.186 0.000 0.746 89 A CB 1.580 20.582 19.000 0.003 0.000 1.277 89 A HN 0.974 nan 8.150 nan 0.000 0.425 90 R N 1.946 122.609 120.500 0.272 0.000 2.494 90 R HA 0.727 5.067 4.340 -0.000 0.000 0.305 90 R C -1.753 174.628 176.300 0.136 0.000 0.959 90 R CA -0.447 55.766 56.100 0.188 0.000 0.864 90 R CB 0.837 31.245 30.300 0.179 0.000 1.159 90 R HN 0.676 nan 8.270 nan 0.000 0.446 91 I N 3.415 124.075 120.570 0.151 0.000 2.466 91 I HA 0.274 4.443 4.170 -0.000 0.000 0.289 91 I C -1.036 175.170 176.117 0.149 0.000 1.026 91 I CA -0.951 60.457 61.300 0.180 0.000 1.078 91 I CB 2.291 40.472 38.000 0.302 0.000 1.249 91 I HN 0.583 nan 8.210 nan 0.000 0.429 92 D N 4.058 124.533 120.400 0.126 0.000 2.193 92 D HA 0.521 5.161 4.640 -0.000 0.000 0.244 92 D C -0.770 175.620 176.300 0.149 0.000 1.064 92 D CA 0.018 54.097 54.000 0.131 0.000 0.845 92 D CB 1.855 42.703 40.800 0.080 0.000 1.148 92 D HN 0.369 nan 8.370 nan 0.000 0.464 93 T N 1.716 116.383 114.554 0.189 0.000 2.879 93 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 93 T C -1.028 173.742 174.700 0.117 0.000 0.993 93 T CA -0.910 61.296 62.100 0.177 0.000 0.975 93 T CB 1.324 70.350 68.868 0.265 0.000 0.981 93 T HN 0.139 nan 8.240 nan 0.000 0.439 94 D N 2.142 122.576 120.400 0.057 0.000 2.163 94 D HA 0.354 4.994 4.640 -0.000 0.000 0.248 94 D C -0.047 176.259 176.300 0.010 0.000 1.035 94 D CA -0.134 53.870 54.000 0.006 0.000 0.872 94 D CB 1.041 41.833 40.800 -0.014 0.000 1.183 94 D HN 0.547 nan 8.370 nan 0.000 0.445 95 D N 0.986 121.372 120.400 -0.024 0.000 2.716 95 D HA -0.215 4.425 4.640 -0.000 0.000 0.239 95 D C -0.160 176.125 176.300 -0.024 0.000 1.125 95 D CA 0.439 54.413 54.000 -0.042 0.000 0.681 95 D CB -1.186 39.592 40.800 -0.037 0.000 1.070 95 D HN 0.394 nan 8.370 nan 0.000 0.432 96 I N -0.113 120.459 120.570 0.004 0.000 2.330 96 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 96 I C 0.253 176.285 176.117 -0.142 0.000 1.025 96 I CA -0.054 61.251 61.300 0.008 0.000 1.197 96 I CB 0.556 38.656 38.000 0.168 0.000 1.358 96 I HN 0.082 nan 8.210 nan 0.000 0.467 97 S N 5.166 120.736 115.700 -0.217 0.000 3.521 97 S HA -0.214 4.256 4.470 -0.000 0.000 0.362 97 S C 1.109 175.470 174.600 -0.398 0.000 1.044 97 S CA 1.016 59.035 58.200 -0.301 0.000 1.091 97 S CB -1.591 61.197 63.200 -0.686 0.000 0.908 97 S HN 1.479 nan 8.310 nan 0.000 0.473 98 G N -1.484 107.112 108.800 -0.340 0.000 2.176 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 98 G C -0.091 174.458 174.900 -0.584 0.000 0.979 98 G CA 0.244 45.068 45.100 -0.459 0.000 0.641 98 G HN 0.628 nan 8.290 nan 0.000 0.530 99 F N 0.012 119.797 119.950 -0.276 0.000 2.523 99 F HA 0.792 5.319 4.527 -0.000 0.000 0.329 99 F C 0.700 176.239 175.800 -0.435 0.000 1.061 99 F CA -1.065 56.673 58.000 -0.436 0.000 0.967 99 F CB 1.454 40.009 39.000 -0.742 0.000 1.218 99 F HN 0.103 nan 8.300 nan 0.000 0.480 100 R N 1.620 121.958 120.500 -0.270 0.000 2.494 100 R HA 0.661 5.001 4.340 -0.000 0.000 0.305 100 R C -2.155 173.983 176.300 -0.271 0.000 0.959 100 R CA -0.353 55.630 56.100 -0.194 0.000 0.864 100 R CB 0.860 31.078 30.300 -0.137 0.000 1.159 100 R HN 0.545 nan 8.270 nan 0.000 0.446 101 F N 0.673 120.764 119.950 0.236 0.000 2.577 101 F HA 0.431 4.958 4.527 -0.000 0.000 0.318 101 F C -0.085 175.894 175.800 0.298 0.000 1.065 101 F CA -0.651 57.525 58.000 0.292 0.000 0.929 101 F CB 2.785 41.895 39.000 0.183 0.000 1.237 101 F HN 0.323 nan 8.300 nan 0.000 0.468 102 T N 1.655 116.524 114.554 0.525 0.000 2.792 102 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 102 T C -1.317 173.414 174.700 0.051 0.000 0.990 102 T CA -0.734 61.502 62.100 0.227 0.000 0.960 102 T CB 1.034 70.009 68.868 0.180 0.000 0.939 102 T HN 0.294 nan 8.240 nan 0.000 0.439 103 D N 1.916 122.255 120.400 -0.101 0.000 2.362 103 D HA 0.486 5.126 4.640 -0.000 0.000 0.247 103 D C -0.911 175.131 176.300 -0.430 0.000 1.050 103 D CA -0.296 53.584 54.000 -0.199 0.000 0.839 103 D CB 1.574 42.312 40.800 -0.103 0.000 1.283 103 D HN 0.306 nan 8.370 nan 0.000 0.477 104 F N 1.339 121.183 119.950 -0.177 0.000 2.482 104 F HA 0.467 4.994 4.527 -0.000 0.000 0.331 104 F C -0.230 175.362 175.800 -0.347 0.000 1.115 104 F CA -0.820 57.111 58.000 -0.116 0.000 0.955 104 F CB 1.116 40.101 39.000 -0.025 0.000 1.136 104 F HN 0.105 nan 8.300 nan 0.000 0.452 105 F N 1.848 121.893 119.950 0.159 0.000 2.495 105 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 105 F C -0.013 175.825 175.800 0.063 0.000 1.103 105 F CA -0.947 57.086 58.000 0.054 0.000 0.949 105 F CB 1.371 40.334 39.000 -0.063 0.000 1.142 105 F HN 0.295 nan 8.300 nan 0.000 0.457 106 N N 3.202 122.036 118.700 0.223 0.000 2.408 106 N HA 0.645 5.385 4.740 -0.000 0.000 0.280 106 N C -1.340 174.276 175.510 0.177 0.000 1.002 106 N CA -0.422 52.729 53.050 0.168 0.000 0.907 106 N CB 1.639 40.201 38.487 0.125 0.000 1.161 106 N HN 0.397 nan 8.380 nan 0.000 0.488 107 L N 1.855 123.184 121.223 0.177 0.000 2.370 107 L HA 0.642 4.982 4.340 -0.000 0.000 0.266 107 L C -0.457 176.626 176.870 0.356 0.000 1.002 107 L CA -0.529 54.449 54.840 0.230 0.000 0.818 107 L CB 1.877 44.049 42.059 0.188 0.000 1.325 107 L HN 0.233 nan 8.230 nan 0.000 0.418 108 L N 1.384 122.794 121.223 0.311 0.000 2.354 108 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 108 L C -0.389 176.402 176.870 -0.132 0.000 1.008 108 L CA -0.775 54.160 54.840 0.159 0.000 0.819 108 L CB 2.291 44.383 42.059 0.055 0.000 1.339 108 L HN 0.504 nan 8.230 nan 0.000 0.420 109 K N 1.998 122.015 120.400 -0.638 0.000 2.257 109 K HA 0.461 4.780 4.320 -0.000 0.000 0.270 109 K C -1.411 174.911 176.600 -0.464 0.000 1.098 109 K CA -0.354 55.330 56.287 -1.006 0.000 0.943 109 K CB 0.805 32.341 32.500 -1.607 0.000 1.316 109 K HN 0.322 nan 8.250 nan 0.000 0.447 110 V N 4.747 124.480 119.914 -0.302 0.000 2.370 110 V HA 0.108 4.228 4.120 -0.000 0.000 0.283 110 V C 0.046 176.052 176.094 -0.146 0.000 1.023 110 V CA -0.564 61.636 62.300 -0.166 0.000 0.857 110 V CB 1.121 32.891 31.823 -0.088 0.000 0.985 110 V HN 0.935 nan 8.190 nan 0.000 0.443 111 E N 3.971 124.099 120.200 -0.121 0.000 2.269 111 E HA -0.308 4.042 4.350 -0.000 0.000 0.223 111 E C 1.261 177.796 176.600 -0.108 0.000 1.244 111 E CA 0.593 56.937 56.400 -0.093 0.000 0.713 111 E CB -1.234 28.429 29.700 -0.060 0.000 1.178 111 E HN 1.432 nan 8.360 nan 0.000 0.370 112 G N -0.483 108.221 108.800 -0.159 0.000 2.199 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 112 G C 0.049 174.834 174.900 -0.192 0.000 0.982 112 G CA 0.645 45.650 45.100 -0.158 0.000 0.632 112 G HN 0.136 nan 8.290 nan 0.000 0.529 113 K N -0.268 120.005 120.400 -0.210 0.000 2.426 113 K HA 0.405 4.725 4.320 -0.000 0.000 0.254 113 K C -0.554 175.926 176.600 -0.201 0.000 0.936 113 K CA -0.952 55.243 56.287 -0.153 0.000 0.801 113 K CB 1.266 33.731 32.500 -0.057 0.000 1.139 113 K HN 0.209 nan 8.250 nan 0.000 0.424 114 W N 1.367 122.635 121.300 -0.053 0.000 2.210 114 W HA 0.167 4.826 4.660 -0.000 0.000 0.330 114 W C 0.992 177.462 176.519 -0.083 0.000 1.334 114 W CA 0.559 57.863 57.345 -0.070 0.000 1.227 114 W CB 0.809 30.210 29.460 -0.098 0.000 1.178 114 W HN 0.329 nan 8.180 nan 0.000 0.560 115 T N 2.247 116.911 114.554 0.184 0.000 2.956 115 T HA 0.428 4.778 4.350 -0.000 0.000 0.312 115 T C -1.187 173.554 174.700 0.068 0.000 1.151 115 T CA -0.735 61.405 62.100 0.067 0.000 1.024 115 T CB 0.774 69.671 68.868 0.047 0.000 1.140 115 T HN 0.082 nan 8.240 nan 0.000 0.473 116 V N 5.662 125.553 119.914 -0.039 0.000 2.488 116 V HA 0.228 4.347 4.120 -0.000 0.000 0.277 116 V C 1.568 177.756 176.094 0.157 0.000 1.046 116 V CA 0.189 62.500 62.300 0.018 0.000 0.986 116 V CB 1.104 32.802 31.823 -0.207 0.000 0.989 116 V HN 0.835 nan 8.190 nan 0.000 0.475 117 V N 1.417 121.432 119.914 0.168 0.000 3.661 117 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 117 V C 0.591 176.780 176.094 0.158 0.000 1.315 117 V CA 0.690 63.085 62.300 0.158 0.000 1.072 117 V CB 0.714 32.606 31.823 0.115 0.000 0.830 117 V HN 0.748 nan 8.190 nan 0.000 0.443 118 S N 0.494 116.297 115.700 0.171 0.000 2.592 118 S HA 0.495 4.965 4.470 -0.000 0.000 0.275 118 S C -1.182 173.470 174.600 0.087 0.000 1.169 118 S CA -0.653 57.624 58.200 0.130 0.000 0.958 118 S CB 1.765 65.035 63.200 0.118 0.000 1.095 118 S HN 0.544 nan 8.310 nan 0.000 0.471 119 K N 5.352 125.756 120.400 0.006 0.000 2.292 119 K HA 0.691 5.011 4.320 -0.000 0.000 0.257 119 K C -0.551 175.993 176.600 -0.094 0.000 0.940 119 K CA -0.844 55.304 56.287 -0.231 0.000 0.811 119 K CB 0.987 33.295 32.500 -0.320 0.000 1.120 119 K HN 0.790 nan 8.250 nan 0.000 0.428 120 I N 0.786 121.303 120.570 -0.087 0.000 3.067 120 I HA 0.699 4.869 4.170 -0.000 0.000 0.312 120 I C -1.434 174.723 176.117 0.066 0.000 1.073 120 I CA -1.120 60.195 61.300 0.025 0.000 1.016 120 I CB 1.840 39.872 38.000 0.053 0.000 1.227 120 I HN 0.718 nan 8.210 nan 0.000 0.456 121 Y N 0.136 120.443 120.300 0.012 0.000 2.581 121 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 121 Y C -1.570 174.421 175.900 0.152 0.000 1.108 121 Y CA -1.189 56.928 58.100 0.028 0.000 1.033 121 Y CB 0.809 39.214 38.460 -0.092 0.000 1.318 121 Y HN 0.835 nan 8.280 nan 0.000 0.459 122 H N 0.600 119.783 119.070 0.189 0.000 2.529 122 H HA 0.637 5.193 4.556 -0.000 0.000 0.348 122 H C -1.300 174.219 175.328 0.318 0.000 1.079 122 H CA -0.501 55.615 56.048 0.114 0.000 1.198 122 H CB 1.939 31.677 29.762 -0.041 0.000 1.521 122 H HN 0.849 nan 8.280 nan 0.000 0.514 123 T N 5.811 120.206 114.554 -0.264 0.000 2.743 123 T HA 0.182 4.532 4.350 -0.000 0.000 0.293 123 T C -0.079 174.285 174.700 -0.560 0.000 0.945 123 T CA -0.610 61.394 62.100 -0.160 0.000 1.030 123 T CB -0.036 68.865 68.868 0.054 0.000 0.912 123 T HN 0.541 nan 8.240 nan 0.000 0.483 124 H N 3.368 122.277 119.070 -0.269 0.000 2.547 124 H HA 0.226 4.782 4.556 -0.000 0.000 0.362 124 H C -1.929 173.365 175.328 -0.058 0.000 1.181 124 H CA -1.683 54.307 56.048 -0.096 0.000 1.376 124 H CB 0.557 30.327 29.762 0.014 0.000 1.488 124 H HN 0.388 nan 8.280 nan 0.000 0.583 125 P HA 0.031 nan 4.420 nan 0.000 0.267 125 P C 0.072 177.395 177.300 0.039 0.000 1.200 125 P CA -0.050 63.094 63.100 0.073 0.000 0.772 125 P CB 0.306 32.054 31.700 0.080 0.000 0.855 126 S N 0.000 115.701 115.700 0.002 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 126 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517