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 2uua_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.419 176.600 -0.302 0.000 0.988 11 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 11 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 12 R N 0.696 121.102 120.500 -0.158 0.000 1.785 12 R HA 0.006 4.346 4.340 -0.000 0.000 0.047 12 R C -1.031 175.302 176.300 0.054 0.000 0.751 12 R CA 0.560 56.663 56.100 0.005 0.000 2.746 12 R CB -0.031 30.343 30.300 0.125 0.000 0.905 12 R HN 0.862 nan 8.270 nan 0.000 0.541 13 Q N 0.414 120.254 119.800 0.066 0.000 2.779 13 Q HA -0.118 4.222 4.340 -0.000 0.000 0.160 13 Q C 0.428 176.487 176.000 0.098 0.000 1.477 13 Q CA 1.189 57.039 55.803 0.080 0.000 0.547 13 Q CB -1.462 27.297 28.738 0.035 0.000 0.695 13 Q HN 0.249 nan 8.270 nan 0.000 0.316 14 V N 0.152 120.134 119.914 0.114 0.000 3.103 14 V HA 0.305 4.425 4.120 -0.000 0.000 0.229 14 V C 1.330 177.459 176.094 0.058 0.000 1.304 14 V CA 1.142 63.493 62.300 0.084 0.000 1.298 14 V CB -0.077 31.798 31.823 0.087 0.000 1.093 14 V HN 1.251 nan 8.190 nan 0.000 0.489 15 A N 1.280 124.137 122.820 0.061 0.000 3.100 15 A HA -0.199 4.121 4.320 -0.000 0.000 0.268 15 A C 0.659 178.261 177.584 0.029 0.000 1.227 15 A CA 1.343 53.406 52.037 0.042 0.000 0.967 15 A CB -1.995 17.026 19.000 0.035 0.000 1.066 15 A HN 1.871 nan 8.150 nan 0.000 0.787 16 S N -3.044 112.673 115.700 0.028 0.000 2.586 16 S HA 0.754 5.224 4.470 -0.000 0.000 0.296 16 S C -0.169 174.443 174.600 0.019 0.000 1.120 16 S CA 0.492 58.703 58.200 0.019 0.000 0.927 16 S CB 1.021 64.231 63.200 0.017 0.000 1.114 16 S HN 2.379 nan 8.310 nan 0.000 0.453 17 G N 2.132 110.940 108.800 0.013 0.000 2.529 17 G HA2 0.664 4.624 3.960 -0.000 0.000 0.238 17 G HA3 0.664 4.624 3.960 -0.000 0.000 0.238 17 G C -1.813 173.093 174.900 0.010 0.000 1.207 17 G CA -0.905 44.207 45.100 0.020 0.000 0.928 17 G HN 0.775 nan 8.290 nan 0.000 0.495 18 R N -0.682 119.840 120.500 0.037 0.000 2.732 18 R HA 0.775 5.115 4.340 -0.000 0.000 0.278 18 R C -0.512 175.798 176.300 0.016 0.000 0.976 18 R CA -0.016 56.078 56.100 -0.008 0.000 0.963 18 R CB 2.085 32.417 30.300 0.054 0.000 1.150 18 R HN 0.836 nan 8.270 nan 0.000 0.478 19 A N 2.432 125.194 122.820 -0.096 0.000 2.466 19 A HA 0.428 4.748 4.320 -0.000 0.000 0.291 19 A C -1.531 175.996 177.584 -0.095 0.000 1.234 19 A CA -0.513 51.513 52.037 -0.017 0.000 0.752 19 A CB 0.281 19.266 19.000 -0.025 0.000 1.153 19 A HN 0.630 nan 8.150 nan 0.000 0.458 20 Y N 1.864 122.178 120.300 0.024 0.000 2.327 20 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 20 Y C 0.317 176.248 175.900 0.051 0.000 1.035 20 Y CA -0.345 57.774 58.100 0.032 0.000 1.165 20 Y CB 1.199 39.678 38.460 0.030 0.000 1.181 20 Y HN 0.501 nan 8.280 nan 0.000 0.494 21 I N 3.910 124.569 120.570 0.147 0.000 2.354 21 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 21 I C -0.690 175.514 176.117 0.146 0.000 1.007 21 I CA -0.595 60.778 61.300 0.122 0.000 1.167 21 I CB 0.918 38.947 38.000 0.049 0.000 1.320 21 I HN 0.634 nan 8.210 nan 0.000 0.458 22 H N 6.452 125.565 119.070 0.071 0.000 2.724 22 H HA 0.627 5.183 4.556 -0.000 0.000 0.278 22 H C -0.470 174.879 175.328 0.035 0.000 1.159 22 H CA -0.459 55.620 56.048 0.053 0.000 1.254 22 H CB 0.787 30.574 29.762 0.043 0.000 1.412 22 H HN 0.692 nan 8.280 nan 0.000 0.488 23 A N 4.434 127.165 122.820 -0.148 0.000 2.260 23 A HA 0.526 4.846 4.320 -0.000 0.000 0.308 23 A C -0.260 177.213 177.584 -0.184 0.000 1.254 23 A CA -0.152 51.817 52.037 -0.113 0.000 0.874 23 A CB 0.277 19.214 19.000 -0.106 0.000 1.153 23 A HN 0.772 nan 8.150 nan 0.000 0.527 24 S N 1.422 117.083 115.700 -0.065 0.000 2.745 24 S HA 0.596 5.066 4.470 -0.000 0.000 0.306 24 S C -0.185 174.434 174.600 0.032 0.000 1.137 24 S CA -0.484 57.733 58.200 0.028 0.000 0.900 24 S CB 0.431 63.720 63.200 0.149 0.000 1.176 24 S HN 0.462 nan 8.310 nan 0.000 0.520 25 Y N 0.675 121.002 120.300 0.046 0.000 2.502 25 Y HA 0.330 4.880 4.550 -0.000 0.000 0.295 25 Y C 1.554 177.479 175.900 0.041 0.000 1.193 25 Y CA -0.081 58.040 58.100 0.036 0.000 1.295 25 Y CB -0.382 38.096 38.460 0.030 0.000 1.059 25 Y HN 0.549 nan 8.280 nan 0.000 0.514 26 N N -0.523 118.288 118.700 0.184 0.000 2.193 26 N HA 0.046 4.786 4.740 -0.000 0.000 0.210 26 N C -0.531 175.041 175.510 0.103 0.000 1.215 26 N CA 0.309 53.439 53.050 0.133 0.000 0.901 26 N CB 0.620 39.189 38.487 0.136 0.000 1.060 26 N HN 0.172 nan 8.380 nan 0.000 0.508 27 N N -0.917 117.845 118.700 0.104 0.000 3.521 27 N HA 0.113 4.853 4.740 -0.000 0.000 0.228 27 N C -1.938 173.640 175.510 0.112 0.000 1.328 27 N CA -0.031 53.081 53.050 0.102 0.000 0.907 27 N CB 0.848 39.406 38.487 0.119 0.000 1.487 27 N HN -0.263 nan 8.380 nan 0.000 0.503 28 T N 1.890 116.506 114.554 0.103 0.000 2.824 28 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 28 T C -0.291 174.494 174.700 0.141 0.000 0.993 28 T CA -0.560 61.604 62.100 0.108 0.000 0.967 28 T CB 0.692 69.595 68.868 0.058 0.000 0.960 28 T HN 0.464 nan 8.240 nan 0.000 0.441 29 I N 1.395 122.072 120.570 0.177 0.000 2.512 29 I HA 0.715 4.885 4.170 -0.000 0.000 0.287 29 I C -1.608 174.617 176.117 0.179 0.000 1.069 29 I CA -1.014 60.392 61.300 0.176 0.000 1.056 29 I CB 1.411 39.490 38.000 0.131 0.000 1.229 29 I HN 0.320 nan 8.210 nan 0.000 0.429 30 V N 5.480 125.504 119.914 0.183 0.000 2.427 30 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 30 V C 0.174 176.397 176.094 0.215 0.000 1.034 30 V CA -0.222 62.181 62.300 0.171 0.000 0.893 30 V CB 1.623 33.518 31.823 0.120 0.000 0.982 30 V HN 0.832 nan 8.190 nan 0.000 0.452 31 T N 6.188 120.865 114.554 0.204 0.000 2.815 31 T HA 0.603 4.953 4.350 -0.000 0.000 0.289 31 T C -0.318 174.502 174.700 0.201 0.000 1.000 31 T CA -0.156 62.060 62.100 0.193 0.000 0.958 31 T CB 0.821 69.735 68.868 0.076 0.000 0.944 31 T HN 0.372 nan 8.240 nan 0.000 0.442 32 I N 3.623 124.278 120.570 0.142 0.000 2.392 32 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 32 I C 0.886 177.043 176.117 0.067 0.000 0.985 32 I CA -0.549 60.810 61.300 0.099 0.000 1.221 32 I CB 1.769 39.785 38.000 0.027 0.000 1.366 32 I HN 0.683 nan 8.210 nan 0.000 0.467 33 T N 0.494 115.104 114.554 0.093 0.000 2.804 33 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 33 T C -0.757 173.968 174.700 0.042 0.000 1.099 33 T CA -0.958 61.178 62.100 0.060 0.000 1.011 33 T CB 1.860 70.792 68.868 0.107 0.000 1.291 33 T HN 0.548 nan 8.240 nan 0.000 0.523 34 D N -0.324 120.096 120.400 0.034 0.000 2.433 34 D HA 0.348 4.988 4.640 -0.000 0.000 0.255 34 D C -2.037 174.293 176.300 0.051 0.000 1.226 34 D CA -2.265 51.757 54.000 0.035 0.000 1.015 34 D CB -0.471 40.350 40.800 0.035 0.000 1.091 34 D HN 0.249 nan 8.370 nan 0.000 0.527 35 P HA -0.002 nan 4.420 nan 0.000 0.236 35 P C -0.281 177.047 177.300 0.047 0.000 1.172 35 P CA 0.901 64.026 63.100 0.041 0.000 0.759 35 P CB 0.168 31.886 31.700 0.030 0.000 0.843 36 D N -2.407 118.021 120.400 0.047 0.000 2.395 36 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 36 D C 1.503 177.831 176.300 0.047 0.000 1.110 36 D CA 0.387 54.411 54.000 0.041 0.000 0.835 36 D CB -0.125 40.691 40.800 0.027 0.000 0.965 36 D HN 0.014 nan 8.370 nan 0.000 0.505 37 G N 0.913 109.758 108.800 0.075 0.000 2.157 37 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 37 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 37 G C -0.022 174.871 174.900 -0.011 0.000 0.979 37 G CA -0.408 44.734 45.100 0.070 0.000 0.650 37 G HN 0.329 nan 8.290 nan 0.000 0.529 38 N N 2.637 121.339 118.700 0.003 0.000 2.422 38 N HA 0.485 5.225 4.740 -0.000 0.000 0.264 38 N C -2.207 173.295 175.510 -0.013 0.000 1.063 38 N CA -1.144 51.896 53.050 -0.016 0.000 0.959 38 N CB 1.443 39.930 38.487 0.000 0.000 1.087 38 N HN 0.159 nan 8.380 nan 0.000 0.483 39 P HA -0.018 nan 4.420 nan 0.000 0.263 39 P C 0.113 177.403 177.300 -0.016 0.000 1.195 39 P CA 0.290 63.381 63.100 -0.015 0.000 0.762 39 P CB 1.012 32.696 31.700 -0.027 0.000 0.799 40 I N 1.952 122.477 120.570 -0.074 0.000 2.729 40 I HA 0.022 4.192 4.170 -0.000 0.000 0.256 40 I C 1.125 177.105 176.117 -0.229 0.000 1.115 40 I CA 1.215 62.365 61.300 -0.250 0.000 1.446 40 I CB 0.215 37.935 38.000 -0.466 0.000 1.176 40 I HN 0.463 nan 8.210 nan 0.000 0.446 41 T N -1.940 112.553 114.554 -0.103 0.000 2.802 41 T HA 0.375 4.725 4.350 -0.000 0.000 0.311 41 T C -1.587 173.207 174.700 0.157 0.000 1.405 41 T CA -0.853 61.243 62.100 -0.006 0.000 1.016 41 T CB 2.120 70.920 68.868 -0.113 0.000 1.352 41 T HN 0.332 nan 8.240 nan 0.000 0.498 42 W N -0.231 121.042 121.300 -0.045 0.000 3.018 42 W HA 0.830 5.490 4.660 0.000 0.000 0.352 42 W C -1.466 175.043 176.519 -0.017 0.000 1.230 42 W CA -0.997 56.332 57.345 -0.027 0.000 1.162 42 W CB 0.852 30.294 29.460 -0.029 0.000 1.483 42 W HN 1.091 nan 8.180 nan 0.000 0.584 43 S N 0.469 116.319 115.700 0.251 0.000 2.636 43 S HA 0.744 5.214 4.470 -0.000 0.000 0.268 43 S C -1.113 173.648 174.600 0.267 0.000 1.159 43 S CA 0.243 58.452 58.200 0.014 0.000 0.815 43 S CB 1.042 64.203 63.200 -0.065 0.000 1.130 43 S HN 1.366 nan 8.310 nan 0.000 0.471 44 S N -0.125 115.667 115.700 0.154 0.000 2.656 44 S HA 0.538 5.008 4.470 -0.000 0.000 0.265 44 S C 0.988 175.662 174.600 0.123 0.000 1.132 44 S CA -0.125 58.186 58.200 0.185 0.000 0.819 44 S CB 0.379 63.751 63.200 0.285 0.000 1.119 44 S HN 1.506 nan 8.310 nan 0.000 0.476 45 G N 0.217 109.100 108.800 0.139 0.000 2.462 45 G HA2 0.155 4.115 3.960 -0.000 0.000 0.220 45 G HA3 0.155 4.115 3.960 -0.000 0.000 0.220 45 G C 1.181 176.180 174.900 0.165 0.000 1.121 45 G CA 1.028 46.231 45.100 0.171 0.000 0.758 45 G HN 1.272 nan 8.290 nan 0.000 0.559 46 G N 0.095 108.980 108.800 0.141 0.000 2.396 46 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 46 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 46 G C 1.704 176.640 174.900 0.060 0.000 1.166 46 G CA 0.854 46.023 45.100 0.116 0.000 0.793 46 G HN 0.262 nan 8.290 nan 0.000 0.533 47 V N 1.322 121.262 119.914 0.043 0.000 2.380 47 V HA -0.101 4.019 4.120 -0.000 0.000 0.251 47 V C 1.710 177.748 176.094 -0.093 0.000 1.063 47 V CA 0.871 63.120 62.300 -0.086 0.000 1.055 47 V CB -0.333 31.347 31.823 -0.238 0.000 0.657 47 V HN 0.159 nan 8.190 nan 0.000 0.455 48 I N -0.576 119.957 120.570 -0.063 0.000 3.468 48 I HA 0.262 4.432 4.170 -0.000 0.000 0.276 48 I C 2.123 178.163 176.117 -0.128 0.000 1.182 48 I CA 0.766 62.000 61.300 -0.110 0.000 0.881 48 I CB -0.612 37.315 38.000 -0.122 0.000 1.609 48 I HN 0.174 nan 8.210 nan 0.000 0.780 49 G N 0.867 109.520 108.800 -0.244 0.000 2.476 49 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 49 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 49 G C 0.510 175.313 174.900 -0.162 0.000 1.164 49 G CA 0.418 45.368 45.100 -0.251 0.000 0.768 49 G HN 0.537 nan 8.290 nan 0.000 0.560 50 Y N 0.453 120.767 120.300 0.024 0.000 2.993 50 Y HA 0.019 4.569 4.550 -0.000 0.000 0.340 50 Y C 1.734 177.656 175.900 0.036 0.000 1.273 50 Y CA 0.530 58.651 58.100 0.036 0.000 1.545 50 Y CB 0.605 39.091 38.460 0.042 0.000 1.275 50 Y HN 0.036 nan 8.280 nan 0.000 0.617 51 K N 1.673 122.211 120.400 0.230 0.000 2.485 51 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 51 K C 1.490 178.156 176.600 0.110 0.000 1.344 51 K CA 0.454 56.822 56.287 0.136 0.000 0.948 51 K CB 0.402 32.960 32.500 0.097 0.000 1.454 51 K HN 0.838 nan 8.250 nan 0.000 0.502 52 G N 1.210 110.071 108.800 0.102 0.000 3.224 52 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.161 52 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.161 52 G C 1.021 175.954 174.900 0.055 0.000 1.872 52 G CA 0.543 45.684 45.100 0.069 0.000 1.012 52 G HN 0.265 nan 8.290 nan 0.000 0.504 53 S N -0.453 115.267 115.700 0.033 0.000 2.603 53 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 53 S C 1.852 176.438 174.600 -0.023 0.000 0.967 53 S CA 0.107 58.318 58.200 0.019 0.000 0.920 53 S CB 0.030 63.240 63.200 0.018 0.000 0.773 53 S HN 0.441 nan 8.310 nan 0.000 0.529 54 R N 1.433 121.897 120.500 -0.059 0.000 2.280 54 R HA 0.141 4.481 4.340 -0.000 0.000 0.207 54 R C 1.821 177.957 176.300 -0.274 0.000 1.043 54 R CA 0.680 56.639 56.100 -0.235 0.000 1.006 54 R CB -0.177 29.887 30.300 -0.393 0.000 0.885 54 R HN 0.471 nan 8.270 nan 0.000 0.467 55 K N -0.032 120.331 120.400 -0.061 0.000 2.148 55 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 55 K C 1.999 178.601 176.600 0.003 0.000 1.050 55 K CA 1.253 57.553 56.287 0.022 0.000 0.942 55 K CB -0.041 32.516 32.500 0.095 0.000 0.724 55 K HN 0.238 nan 8.250 nan 0.000 0.446 56 G N 1.047 109.845 108.800 -0.003 0.000 2.650 56 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 56 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 56 G C 0.421 175.305 174.900 -0.026 0.000 1.136 56 G CA 0.091 45.195 45.100 0.005 0.000 0.789 56 G HN 0.153 nan 8.290 nan 0.000 0.536 57 T N 2.636 117.152 114.554 -0.064 0.000 2.940 57 T HA 0.152 4.502 4.350 -0.000 0.000 0.309 57 T C -0.790 173.897 174.700 -0.021 0.000 1.056 57 T CA -0.595 61.467 62.100 -0.063 0.000 1.137 57 T CB 1.873 70.658 68.868 -0.138 0.000 0.976 57 T HN 0.032 nan 8.240 nan 0.000 0.547 58 P HA -0.169 nan 4.420 nan 0.000 0.216 58 P C 1.268 178.611 177.300 0.072 0.000 1.153 58 P CA 1.122 64.239 63.100 0.028 0.000 0.848 58 P CB -0.043 31.676 31.700 0.031 0.000 0.787 59 Y N 1.725 122.013 120.300 -0.019 0.000 2.114 59 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 59 Y C 2.612 178.564 175.900 0.087 0.000 1.165 59 Y CA 1.499 59.616 58.100 0.027 0.000 1.148 59 Y CB -1.326 37.151 38.460 0.027 0.000 0.972 59 Y HN -0.051 nan 8.280 nan 0.000 0.504 60 A N 0.513 123.326 122.820 -0.012 0.000 1.859 60 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 60 A C 2.546 180.122 177.584 -0.014 0.000 1.198 60 A CA 2.710 54.776 52.037 0.049 0.000 0.629 60 A CB -1.722 17.290 19.000 0.020 0.000 0.830 60 A HN 0.646 nan 8.150 nan 0.000 0.446 61 A N -0.799 122.017 122.820 -0.007 0.000 1.896 61 A HA -0.356 3.964 4.320 -0.000 0.000 0.220 61 A C 2.232 179.796 177.584 -0.034 0.000 1.206 61 A CA 2.535 54.571 52.037 -0.002 0.000 0.647 61 A CB -0.934 18.067 19.000 0.002 0.000 0.828 61 A HN 0.740 nan 8.150 nan 0.000 0.455 62 Q N -0.360 119.401 119.800 -0.065 0.000 1.998 62 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 62 Q C 2.062 177.985 176.000 -0.128 0.000 1.002 62 Q CA 2.283 58.035 55.803 -0.085 0.000 0.858 62 Q CB -0.367 28.323 28.738 -0.081 0.000 0.932 62 Q HN 0.687 nan 8.270 nan 0.000 0.416 63 L N 0.232 121.307 121.223 -0.248 0.000 1.971 63 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 63 L C 2.709 179.520 176.870 -0.099 0.000 1.072 63 L CA 1.304 56.023 54.840 -0.201 0.000 0.758 63 L CB -1.105 40.796 42.059 -0.263 0.000 0.889 63 L HN 0.431 nan 8.230 nan 0.000 0.433 64 A N 0.130 122.915 122.820 -0.059 0.000 1.915 64 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 64 A C 2.514 180.092 177.584 -0.010 0.000 1.198 64 A CA 2.563 54.590 52.037 -0.016 0.000 0.647 64 A CB -0.919 18.102 19.000 0.035 0.000 0.825 64 A HN 0.504 nan 8.150 nan 0.000 0.456 65 A N -0.585 122.230 122.820 -0.009 0.000 1.873 65 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 65 A C 2.195 179.771 177.584 -0.013 0.000 1.186 65 A CA 1.467 53.505 52.037 0.001 0.000 0.616 65 A CB -0.632 18.369 19.000 0.001 0.000 0.823 65 A HN 0.489 nan 8.150 nan 0.000 0.442 66 L N -0.265 120.940 121.223 -0.028 0.000 2.042 66 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 66 L C 2.536 179.386 176.870 -0.033 0.000 1.076 66 L CA 1.780 56.603 54.840 -0.028 0.000 0.749 66 L CB -0.675 41.363 42.059 -0.035 0.000 0.893 66 L HN 0.550 nan 8.230 nan 0.000 0.432 67 D N 0.504 120.875 120.400 -0.048 0.000 2.092 67 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 67 D C 2.101 178.368 176.300 -0.055 0.000 0.994 67 D CA 1.690 55.654 54.000 -0.061 0.000 0.828 67 D CB 0.297 41.046 40.800 -0.085 0.000 0.963 67 D HN 0.293 nan 8.370 nan 0.000 0.450 68 A N 1.132 123.928 122.820 -0.041 0.000 1.908 68 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 68 A C 2.490 180.061 177.584 -0.021 0.000 1.181 68 A CA 2.575 54.596 52.037 -0.027 0.000 0.627 68 A CB -0.903 18.108 19.000 0.018 0.000 0.818 68 A HN 0.388 nan 8.150 nan 0.000 0.445 69 A N -0.155 122.657 122.820 -0.013 0.000 1.883 69 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 69 A C 2.131 179.713 177.584 -0.004 0.000 1.186 69 A CA 1.943 53.976 52.037 -0.007 0.000 0.624 69 A CB -0.461 18.537 19.000 -0.005 0.000 0.822 69 A HN 0.576 nan 8.150 nan 0.000 0.444 70 K N -0.176 120.218 120.400 -0.009 0.000 1.985 70 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 70 K C 1.988 178.597 176.600 0.014 0.000 1.047 70 K CA 1.616 57.903 56.287 0.000 0.000 0.932 70 K CB -0.268 32.226 32.500 -0.010 0.000 0.716 70 K HN 0.382 nan 8.250 nan 0.000 0.439 71 K N 0.494 120.891 120.400 -0.004 0.000 2.293 71 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 71 K C 2.038 178.661 176.600 0.039 0.000 1.045 71 K CA 1.285 57.581 56.287 0.016 0.000 0.933 71 K CB -0.137 32.338 32.500 -0.041 0.000 0.736 71 K HN 0.205 nan 8.250 nan 0.000 0.463 72 A N 0.994 123.813 122.820 -0.002 0.000 1.878 72 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 72 A C 2.075 179.701 177.584 0.070 0.000 1.192 72 A CA 0.611 52.633 52.037 -0.026 0.000 0.619 72 A CB -0.174 18.802 19.000 -0.040 0.000 0.837 72 A HN 0.057 nan 8.150 nan 0.000 0.446 73 M N 0.235 119.870 119.600 0.058 0.000 2.108 73 M HA -0.249 4.231 4.480 -0.000 0.000 0.257 73 M C 2.465 178.826 176.300 0.101 0.000 1.071 73 M CA 1.757 57.095 55.300 0.063 0.000 1.093 73 M CB -1.545 31.078 32.600 0.038 0.000 1.345 73 M HN 0.499 nan 8.290 nan 0.000 0.403 74 A N -0.396 122.504 122.820 0.133 0.000 1.927 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 74 A C 1.602 179.289 177.584 0.172 0.000 1.185 74 A CA 1.675 53.797 52.037 0.142 0.000 0.639 74 A CB -1.169 17.935 19.000 0.173 0.000 0.820 74 A HN 0.535 nan 8.150 nan 0.000 0.451 75 Y N -0.431 119.871 120.300 0.003 0.000 2.465 75 Y HA 0.338 4.888 4.550 -0.000 0.000 0.311 75 Y C 1.926 177.831 175.900 0.008 0.000 1.204 75 Y CA 0.043 58.148 58.100 0.007 0.000 1.272 75 Y CB -0.605 37.863 38.460 0.013 0.000 1.083 75 Y HN 0.493 nan 8.280 nan 0.000 0.508 76 G N -0.235 108.650 108.800 0.142 0.000 2.253 76 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.251 76 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.251 76 G C 0.576 175.521 174.900 0.076 0.000 0.998 76 G CA 0.110 45.261 45.100 0.085 0.000 0.621 76 G HN 0.282 nan 8.290 nan 0.000 0.524 77 M N 1.480 121.136 119.600 0.094 0.000 2.273 77 M HA 0.206 4.686 4.480 -0.000 0.000 0.424 77 M C 1.208 177.530 176.300 0.037 0.000 1.461 77 M CA 1.590 56.922 55.300 0.054 0.000 0.819 77 M CB 0.354 32.975 32.600 0.034 0.000 2.023 77 M HN 0.478 nan 8.290 nan 0.000 0.510 78 Q N 1.829 121.645 119.800 0.027 0.000 2.620 78 Q HA 0.237 4.577 4.340 -0.000 0.000 0.232 78 Q C -0.137 175.870 176.000 0.011 0.000 0.836 78 Q CA 0.507 56.321 55.803 0.019 0.000 0.938 78 Q CB 0.736 29.485 28.738 0.018 0.000 1.242 78 Q HN 0.870 nan 8.270 nan 0.000 0.624 79 S N 0.087 115.793 115.700 0.009 0.000 2.568 79 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 79 S C -0.526 174.074 174.600 -0.001 0.000 1.089 79 S CA -0.625 57.576 58.200 0.003 0.000 0.945 79 S CB 2.098 65.299 63.200 0.002 0.000 1.077 79 S HN 0.184 nan 8.310 nan 0.000 0.485 80 V N -1.313 118.596 119.914 -0.009 0.000 3.147 80 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 80 V C -1.819 174.255 176.094 -0.034 0.000 1.209 80 V CA -0.974 61.316 62.300 -0.018 0.000 1.023 80 V CB 1.923 33.736 31.823 -0.017 0.000 1.059 80 V HN 0.847 nan 8.190 nan 0.000 0.435 81 D N 1.775 122.144 120.400 -0.052 0.000 2.232 81 D HA 0.608 5.248 4.640 -0.000 0.000 0.242 81 D C -0.177 176.048 176.300 -0.124 0.000 1.093 81 D CA 0.038 53.992 54.000 -0.076 0.000 0.845 81 D CB 1.982 42.737 40.800 -0.076 0.000 1.124 81 D HN 0.627 nan 8.370 nan 0.000 0.467 82 V N 2.890 122.736 119.914 -0.113 0.000 2.567 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.289 82 V C 0.248 176.230 176.094 -0.187 0.000 1.049 82 V CA -0.647 61.570 62.300 -0.139 0.000 0.969 82 V CB 1.286 33.061 31.823 -0.080 0.000 0.995 82 V HN 0.322 nan 8.190 nan 0.000 0.471 83 I N 3.933 124.345 120.570 -0.263 0.000 2.468 83 I HA 0.427 4.597 4.170 -0.000 0.000 0.285 83 I C -0.349 175.696 176.117 -0.121 0.000 1.039 83 I CA -0.082 61.063 61.300 -0.258 0.000 1.074 83 I CB 2.033 39.700 38.000 -0.556 0.000 1.228 83 I HN 0.340 nan 8.210 nan 0.000 0.436 84 V N 7.021 126.900 119.914 -0.059 0.000 2.398 84 V HA 0.614 4.734 4.120 -0.000 0.000 0.286 84 V C 0.065 176.156 176.094 -0.005 0.000 1.026 84 V CA -0.726 61.561 62.300 -0.022 0.000 0.868 84 V CB 1.498 33.303 31.823 -0.030 0.000 0.982 84 V HN 0.576 nan 8.190 nan 0.000 0.443 85 R N 2.772 123.272 120.500 -0.000 0.000 2.628 85 R HA 0.747 5.087 4.340 -0.000 0.000 0.288 85 R C 0.133 176.362 176.300 -0.119 0.000 0.980 85 R CA -0.167 55.920 56.100 -0.023 0.000 0.891 85 R CB 2.208 32.528 30.300 0.034 0.000 1.188 85 R HN 1.140 nan 8.270 nan 0.000 0.450 86 G N 0.272 109.009 108.800 -0.105 0.000 2.661 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.685 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.685 86 G C 0.191 175.040 174.900 -0.086 0.000 1.298 86 G CA -0.143 44.878 45.100 -0.131 0.000 0.855 86 G HN 0.619 nan 8.290 nan 0.000 0.560 87 T N -1.939 112.565 114.554 -0.084 0.000 3.016 87 T HA 0.575 4.925 4.350 -0.000 0.000 0.271 87 T C 1.609 176.088 174.700 -0.368 0.000 0.968 87 T CA 1.231 63.255 62.100 -0.126 0.000 0.891 87 T CB 0.411 69.279 68.868 -0.000 0.000 1.149 87 T HN 2.198 nan 8.240 nan 0.000 0.524 88 G N 1.784 110.291 108.800 -0.489 0.000 2.905 88 G HA2 0.373 4.333 3.960 -0.000 0.000 0.233 88 G HA3 0.373 4.333 3.960 -0.000 0.000 0.233 88 G C 0.484 175.102 174.900 -0.471 0.000 1.243 88 G CA -0.195 44.459 45.100 -0.743 0.000 0.856 88 G HN 0.824 nan 8.290 nan 0.000 0.594 89 A N -0.526 122.050 122.820 -0.406 0.000 2.386 89 A HA 0.573 4.893 4.320 -0.000 0.000 0.246 89 A C 1.802 179.313 177.584 -0.122 0.000 1.089 89 A CA 1.153 53.070 52.037 -0.199 0.000 0.790 89 A CB -0.333 18.597 19.000 -0.117 0.000 1.042 89 A HN 2.713 nan 8.150 nan 0.000 0.497 90 G N -0.266 108.491 108.800 -0.072 0.000 2.166 90 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 90 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 90 G C 1.231 176.106 174.900 -0.040 0.000 0.986 90 G CA 0.909 45.986 45.100 -0.039 0.000 0.683 90 G HN 0.885 nan 8.290 nan 0.000 0.527 91 R N 0.459 120.920 120.500 -0.065 0.000 2.062 91 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 91 R C 2.107 178.386 176.300 -0.034 0.000 1.128 91 R CA 1.962 58.028 56.100 -0.056 0.000 0.960 91 R CB -0.240 30.011 30.300 -0.082 0.000 0.855 91 R HN 0.391 nan 8.270 nan 0.000 0.432 92 E N 0.337 120.517 120.200 -0.033 0.000 2.274 92 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 92 E C 1.904 178.498 176.600 -0.009 0.000 0.996 92 E CA 0.705 57.093 56.400 -0.020 0.000 0.840 92 E CB 0.106 29.794 29.700 -0.019 0.000 0.772 92 E HN 0.228 nan 8.360 nan 0.000 0.491 93 Q N -0.667 119.129 119.800 -0.006 0.000 2.123 93 Q HA 0.043 4.383 4.340 -0.000 0.000 0.199 93 Q C 2.077 178.079 176.000 0.003 0.000 0.966 93 Q CA 1.243 57.050 55.803 0.006 0.000 0.845 93 Q CB -0.314 28.434 28.738 0.016 0.000 0.907 93 Q HN 0.318 nan 8.270 nan 0.000 0.439 94 A N 1.151 123.970 122.820 -0.001 0.000 1.902 94 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 94 A C 2.004 179.588 177.584 -0.000 0.000 1.181 94 A CA 1.179 53.218 52.037 0.003 0.000 0.623 94 A CB -0.461 18.544 19.000 0.010 0.000 0.818 94 A HN 0.260 nan 8.150 nan 0.000 0.443 95 I N -0.684 119.883 120.570 -0.005 0.000 2.090 95 I HA -0.196 3.974 4.170 -0.000 0.000 0.236 95 I C 2.548 178.662 176.117 -0.005 0.000 1.064 95 I CA 1.698 62.993 61.300 -0.009 0.000 1.324 95 I CB -1.568 36.425 38.000 -0.013 0.000 1.044 95 I HN 0.255 nan 8.210 nan 0.000 0.399 96 R N 0.926 121.425 120.500 -0.001 0.000 2.112 96 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 96 R C 2.476 178.779 176.300 0.005 0.000 1.137 96 R CA 2.196 58.298 56.100 0.003 0.000 0.944 96 R CB -0.813 29.492 30.300 0.009 0.000 0.857 96 R HN 0.487 nan 8.270 nan 0.000 0.435 97 A N 0.718 123.541 122.820 0.006 0.000 1.869 97 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 97 A C 2.182 179.767 177.584 0.001 0.000 1.203 97 A CA 1.850 53.890 52.037 0.004 0.000 0.638 97 A CB -0.947 18.052 19.000 -0.002 0.000 0.831 97 A HN 0.305 nan 8.150 nan 0.000 0.450 98 L N -0.920 120.303 121.223 -0.001 0.000 2.129 98 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 98 L C 2.872 179.741 176.870 -0.002 0.000 1.087 98 L CA 1.810 56.649 54.840 -0.002 0.000 0.757 98 L CB -0.717 41.339 42.059 -0.005 0.000 0.896 98 L HN 0.566 nan 8.230 nan 0.000 0.434 99 Q N -0.387 119.412 119.800 -0.002 0.000 2.119 99 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 99 Q C 2.013 178.014 176.000 0.002 0.000 0.972 99 Q CA 1.402 57.204 55.803 -0.001 0.000 0.847 99 Q CB -0.114 28.623 28.738 -0.002 0.000 0.903 99 Q HN 0.533 nan 8.270 nan 0.000 0.433 100 A N 0.787 123.609 122.820 0.004 0.000 2.337 100 A HA 0.043 4.363 4.320 -0.000 0.000 0.227 100 A C 1.555 179.142 177.584 0.006 0.000 1.259 100 A CA 0.322 52.363 52.037 0.007 0.000 0.870 100 A CB 0.023 19.029 19.000 0.011 0.000 0.927 100 A HN 0.263 nan 8.150 nan 0.000 0.497 101 S N -1.720 113.982 115.700 0.003 0.000 2.660 101 S HA 0.402 4.872 4.470 -0.000 0.000 0.227 101 S C 1.466 176.069 174.600 0.004 0.000 0.948 101 S CA 0.922 59.123 58.200 0.003 0.000 0.948 101 S CB -0.483 62.717 63.200 0.000 0.000 0.779 101 S HN 1.698 nan 8.310 nan 0.000 0.487 102 G N 1.554 110.357 108.800 0.005 0.000 2.779 102 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.230 102 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.230 102 G C 0.109 175.013 174.900 0.005 0.000 1.243 102 G CA 0.239 45.342 45.100 0.006 0.000 0.769 102 G HN 0.585 nan 8.290 nan 0.000 0.516 103 L N 1.853 123.079 121.223 0.005 0.000 2.601 103 L HA 0.162 4.502 4.340 -0.000 0.000 0.277 103 L C 1.172 178.042 176.870 0.001 0.000 1.219 103 L CA 0.141 54.983 54.840 0.004 0.000 0.915 103 L CB 0.751 42.812 42.059 0.002 0.000 1.160 103 L HN 0.556 nan 8.230 nan 0.000 0.494 104 Q N 2.997 122.798 119.800 0.001 0.000 2.286 104 Q HA 0.214 4.554 4.340 -0.000 0.000 0.257 104 Q C -1.003 174.993 176.000 -0.006 0.000 0.941 104 Q CA -0.598 55.205 55.803 -0.001 0.000 0.912 104 Q CB 1.373 30.111 28.738 -0.000 0.000 1.192 104 Q HN 0.438 nan 8.270 nan 0.000 0.410 105 V N 6.589 126.498 119.914 -0.008 0.000 2.339 105 V HA 0.043 4.163 4.120 -0.000 0.000 0.261 105 V C 0.948 177.033 176.094 -0.015 0.000 1.058 105 V CA -0.316 61.975 62.300 -0.014 0.000 0.897 105 V CB 0.800 32.614 31.823 -0.015 0.000 1.052 105 V HN 0.775 nan 8.190 nan 0.000 0.480 106 K N 2.738 123.127 120.400 -0.017 0.000 2.097 106 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 106 K C 0.781 177.369 176.600 -0.020 0.000 1.049 106 K CA 1.103 57.380 56.287 -0.016 0.000 0.933 106 K CB 0.038 32.528 32.500 -0.016 0.000 0.717 106 K HN 0.879 nan 8.250 nan 0.000 0.442 107 S N -1.035 114.648 115.700 -0.028 0.000 2.678 107 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 107 S C -0.981 173.594 174.600 -0.042 0.000 1.047 107 S CA -1.181 57.001 58.200 -0.030 0.000 0.851 107 S CB 0.346 63.529 63.200 -0.028 0.000 1.058 107 S HN -0.092 nan 8.310 nan 0.000 0.451 108 I N 1.377 121.924 120.570 -0.038 0.000 2.577 108 I HA 0.824 4.994 4.170 -0.000 0.000 0.305 108 I C -0.416 175.674 176.117 -0.045 0.000 0.986 108 I CA -0.709 60.564 61.300 -0.045 0.000 1.189 108 I CB 1.754 39.734 38.000 -0.034 0.000 1.355 108 I HN 0.674 nan 8.210 nan 0.000 0.476 109 V N 3.854 123.736 119.914 -0.054 0.000 2.737 109 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 109 V C -1.061 175.008 176.094 -0.040 0.000 1.163 109 V CA -0.863 61.411 62.300 -0.044 0.000 0.925 109 V CB 1.979 33.771 31.823 -0.051 0.000 1.037 109 V HN 0.724 nan 8.190 nan 0.000 0.433 110 D N 3.131 123.517 120.400 -0.023 0.000 2.264 110 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 110 D C -0.668 175.630 176.300 -0.004 0.000 1.113 110 D CA 0.152 54.142 54.000 -0.015 0.000 0.871 110 D CB 1.866 42.661 40.800 -0.009 0.000 1.167 110 D HN 0.730 nan 8.370 nan 0.000 0.447 111 D N 2.299 122.702 120.400 0.004 0.000 2.908 111 D HA 0.079 4.719 4.640 -0.000 0.000 0.361 111 D C -0.786 175.532 176.300 0.030 0.000 1.416 111 D CA -0.308 53.704 54.000 0.021 0.000 0.796 111 D CB 0.360 41.177 40.800 0.028 0.000 1.185 111 D HN 0.078 nan 8.370 nan 0.000 0.451 112 T N 3.042 117.608 114.554 0.021 0.000 2.853 112 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 112 T C -2.111 172.604 174.700 0.025 0.000 0.978 112 T CA -0.686 61.425 62.100 0.018 0.000 1.152 112 T CB 1.030 69.904 68.868 0.010 0.000 0.914 112 T HN 0.237 nan 8.240 nan 0.000 0.539 113 P HA 0.335 nan 4.420 nan 0.000 0.271 113 P C -0.988 176.323 177.300 0.017 0.000 1.216 113 P CA -0.373 62.735 63.100 0.013 0.000 0.776 113 P CB 0.931 32.633 31.700 0.004 0.000 0.881 114 V N 4.078 124.004 119.914 0.020 0.000 2.711 114 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 114 V C -2.601 173.514 176.094 0.035 0.000 1.097 114 V CA -1.848 60.480 62.300 0.045 0.000 0.906 114 V CB 1.949 33.821 31.823 0.082 0.000 1.015 114 V HN 0.549 nan 8.190 nan 0.000 0.427 115 P HA 0.453 nan 4.420 nan 0.000 0.276 115 P C -0.775 176.630 177.300 0.176 0.000 1.244 115 P CA -0.134 62.965 63.100 -0.002 0.000 0.801 115 P CB 0.697 32.397 31.700 -0.000 0.000 1.006 116 H N 0.776 119.848 119.070 0.004 0.000 2.655 116 H HA 0.229 4.785 4.556 -0.000 0.000 0.309 116 H C -0.075 175.255 175.328 0.004 0.000 1.180 116 H CA -0.659 55.391 56.048 0.004 0.000 1.087 116 H CB -1.311 28.453 29.762 0.004 0.000 1.494 116 H HN 0.432 nan 8.280 nan 0.000 0.515 117 N N 0.395 119.166 118.700 0.117 0.000 2.469 117 N HA -0.119 4.621 4.740 -0.000 0.000 0.283 117 N C 0.729 176.264 175.510 0.041 0.000 1.326 117 N CA 0.704 53.792 53.050 0.062 0.000 0.646 117 N CB -0.623 37.896 38.487 0.053 0.000 0.894 117 N HN 0.664 nan 8.380 nan 0.000 0.533 118 G N -0.051 108.762 108.800 0.021 0.000 2.710 118 G HA2 0.172 4.132 3.960 -0.000 0.000 0.215 118 G HA3 0.172 4.132 3.960 -0.000 0.000 0.215 118 G C 0.328 175.227 174.900 -0.001 0.000 1.345 118 G CA 0.437 45.540 45.100 0.005 0.000 0.812 118 G HN 0.548 nan 8.290 nan 0.000 0.606 119 C N 1.118 120.411 119.300 -0.010 0.000 2.365 119 C HA 0.653 5.113 4.460 -0.000 0.000 0.351 119 C C 0.759 175.743 174.990 -0.010 0.000 1.240 119 C CA -0.938 58.071 59.018 -0.015 0.000 2.062 119 C CB 0.811 28.534 27.740 -0.028 0.000 2.387 119 C HN 0.538 nan 8.230 nan 0.000 0.537 120 R N 2.634 123.130 120.500 -0.006 0.000 2.458 120 R HA 0.199 4.539 4.340 -0.000 0.000 0.303 120 R C -2.149 174.148 176.300 -0.005 0.000 1.013 120 R CA -0.455 55.646 56.100 0.002 0.000 1.026 120 R CB 0.056 30.358 30.300 0.004 0.000 0.948 120 R HN 0.524 nan 8.270 nan 0.000 0.417 121 P HA 0.049 nan 4.420 nan 0.000 0.272 121 P C -0.784 176.530 177.300 0.025 0.000 1.240 121 P CA -0.324 62.774 63.100 -0.002 0.000 0.791 121 P CB 0.549 32.284 31.700 0.058 0.000 0.978 122 K N 1.143 121.550 120.400 0.012 0.000 2.336 122 K HA -0.021 4.299 4.320 -0.000 0.000 0.262 122 K C 1.423 178.111 176.600 0.146 0.000 0.992 122 K CA -0.218 56.112 56.287 0.071 0.000 0.927 122 K CB 0.331 32.884 32.500 0.089 0.000 0.956 122 K HN 0.375 nan 8.250 nan 0.000 0.495 123 K N 2.601 123.063 120.400 0.103 0.000 2.113 123 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 123 K C 1.649 178.307 176.600 0.096 0.000 1.047 123 K CA 1.703 58.038 56.287 0.080 0.000 0.928 123 K CB 0.014 32.543 32.500 0.048 0.000 0.716 123 K HN 0.452 nan 8.250 nan 0.000 0.446 124 K N -0.337 120.156 120.400 0.154 0.000 2.280 124 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 124 K C 0.243 176.796 176.600 -0.079 0.000 1.047 124 K CA 0.895 57.213 56.287 0.051 0.000 0.942 124 K CB 0.038 32.590 32.500 0.087 0.000 0.739 124 K HN 0.034 nan 8.250 nan 0.000 0.457 125 F N 1.100 121.033 119.950 -0.028 0.000 2.963 125 F HA 0.336 4.863 4.527 -0.000 0.000 0.321 125 F C -0.184 175.604 175.800 -0.020 0.000 1.234 125 F CA -0.457 57.526 58.000 -0.029 0.000 1.296 125 F CB 0.524 39.510 39.000 -0.024 0.000 0.981 125 F HN -0.287 nan 8.300 nan 0.000 0.507 126 R N 0.989 121.545 120.500 0.093 0.000 2.494 126 R HA 0.721 5.061 4.340 -0.000 0.000 0.305 126 R C -0.849 175.465 176.300 0.024 0.000 0.959 126 R CA -1.079 55.059 56.100 0.062 0.000 0.864 126 R CB 1.982 32.315 30.300 0.055 0.000 1.159 126 R HN -0.059 nan 8.270 nan 0.000 0.446 127 K N 0.500 120.915 120.400 0.025 0.000 4.707 127 K HA 0.241 4.561 4.320 -0.000 0.000 0.607 127 K C -1.835 174.774 176.600 0.016 0.000 1.184 127 K CA 0.145 56.439 56.287 0.012 0.000 0.964 127 K CB 0.198 32.696 32.500 -0.003 0.000 1.183 127 K HN 0.698 nan 8.250 nan 0.000 0.495 128 A N 1.075 123.902 122.820 0.012 0.000 3.891 128 A HA 0.923 5.243 4.320 -0.000 0.000 0.173 128 A C 0.103 177.692 177.584 0.008 0.000 0.735 128 A CA 0.786 52.831 52.037 0.014 0.000 0.892 128 A CB 0.376 19.386 19.000 0.017 0.000 1.601 128 A HN 1.851 nan 8.150 nan 0.000 0.796 129 S N 0.000 115.705 115.700 0.008 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.203 58.200 0.005 0.000 1.107 129 S CB 0.000 63.202 63.200 0.003 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517