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 3oto_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 0.000 176.529 176.600 -0.118 0.000 0.988 11 K CA 0.000 56.114 56.287 -0.288 0.000 0.838 11 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 12 R N 0.656 121.116 120.500 -0.066 0.000 3.474 12 R HA 0.569 4.909 4.340 -0.000 0.000 0.224 12 R C -1.100 175.243 176.300 0.072 0.000 1.554 12 R CA -0.697 55.438 56.100 0.060 0.000 0.952 12 R CB 1.254 31.647 30.300 0.155 0.000 1.691 12 R HN 0.558 nan 8.270 nan 0.000 0.512 13 Q N -0.329 119.533 119.800 0.104 0.000 2.340 13 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 13 Q C -1.183 174.873 176.000 0.093 0.000 1.048 13 Q CA -0.340 55.517 55.803 0.091 0.000 0.832 13 Q CB 2.503 31.270 28.738 0.048 0.000 1.373 13 Q HN 0.370 nan 8.270 nan 0.000 0.409 14 V N 1.051 121.018 119.914 0.088 0.000 3.837 14 V HA 0.475 4.595 4.120 -0.000 0.000 0.182 14 V C 0.759 176.882 176.094 0.048 0.000 1.356 14 V CA 0.719 63.058 62.300 0.065 0.000 1.260 14 V CB -0.052 31.811 31.823 0.067 0.000 1.287 14 V HN 1.059 nan 8.190 nan 0.000 0.572 15 A N 0.901 123.752 122.820 0.051 0.000 4.287 15 A HA -0.223 4.097 4.320 -0.000 0.000 0.258 15 A C 0.730 178.330 177.584 0.027 0.000 0.811 15 A CA 1.674 53.734 52.037 0.037 0.000 1.245 15 A CB -2.093 16.925 19.000 0.030 0.000 1.055 15 A HN 1.826 nan 8.150 nan 0.000 0.763 16 S N -1.877 113.839 115.700 0.026 0.000 2.614 16 S HA 0.812 5.282 4.470 -0.000 0.000 0.275 16 S C -0.135 174.476 174.600 0.018 0.000 1.161 16 S CA 0.610 58.821 58.200 0.018 0.000 0.969 16 S CB 1.411 64.619 63.200 0.014 0.000 1.059 16 S HN 2.364 nan 8.310 nan 0.000 0.482 17 G N 1.622 110.430 108.800 0.014 0.000 2.490 17 G HA2 0.616 4.576 3.960 -0.000 0.000 0.308 17 G HA3 0.616 4.576 3.960 -0.000 0.000 0.308 17 G C -1.856 173.050 174.900 0.011 0.000 1.286 17 G CA -1.035 44.076 45.100 0.019 0.000 0.825 17 G HN 0.696 nan 8.290 nan 0.000 0.479 18 R N -0.592 119.928 120.500 0.034 0.000 2.457 18 R HA 0.724 5.064 4.340 -0.000 0.000 0.284 18 R C -0.054 176.272 176.300 0.044 0.000 1.024 18 R CA 0.287 56.387 56.100 -0.001 0.000 1.025 18 R CB 1.705 32.037 30.300 0.054 0.000 1.063 18 R HN 0.841 nan 8.270 nan 0.000 0.493 19 A N 3.146 125.938 122.820 -0.048 0.000 2.646 19 A HA 0.379 4.699 4.320 -0.000 0.000 0.312 19 A C -1.351 176.232 177.584 -0.002 0.000 1.245 19 A CA -0.622 51.437 52.037 0.037 0.000 0.755 19 A CB 0.149 19.157 19.000 0.013 0.000 1.132 19 A HN 0.615 nan 8.150 nan 0.000 0.458 20 Y N 1.053 121.365 120.300 0.020 0.000 2.336 20 Y HA 0.550 5.100 4.550 -0.000 0.000 0.331 20 Y C 0.539 176.462 175.900 0.038 0.000 1.211 20 Y CA -0.328 57.788 58.100 0.026 0.000 1.346 20 Y CB 0.761 39.239 38.460 0.030 0.000 1.271 20 Y HN 0.475 nan 8.280 nan 0.000 0.538 21 I N 2.024 122.701 120.570 0.177 0.000 2.447 21 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 21 I C -0.785 175.409 176.117 0.128 0.000 1.023 21 I CA -0.687 60.689 61.300 0.126 0.000 1.083 21 I CB 1.582 39.616 38.000 0.056 0.000 1.245 21 I HN 0.647 nan 8.210 nan 0.000 0.434 22 H N 5.533 124.623 119.070 0.034 0.000 2.452 22 H HA 0.571 5.127 4.556 -0.000 0.000 0.240 22 H C 0.330 175.633 175.328 -0.043 0.000 1.498 22 H CA -0.374 55.672 56.048 -0.004 0.000 1.142 22 H CB 0.296 30.045 29.762 -0.022 0.000 1.599 22 H HN 0.762 nan 8.280 nan 0.000 0.527 23 A N 1.210 123.980 122.820 -0.083 0.000 2.520 23 A HA 0.377 4.697 4.320 -0.000 0.000 0.235 23 A C 0.259 177.711 177.584 -0.219 0.000 1.065 23 A CA 0.663 52.641 52.037 -0.098 0.000 0.764 23 A CB 0.151 19.107 19.000 -0.073 0.000 1.002 23 A HN 0.560 nan 8.150 nan 0.000 0.502 24 S N 0.106 115.677 115.700 -0.215 0.000 2.570 24 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 24 S C -0.002 174.395 174.600 -0.340 0.000 1.149 24 S CA -0.437 57.483 58.200 -0.466 0.000 0.837 24 S CB 0.441 63.388 63.200 -0.422 0.000 1.124 24 S HN 0.867 nan 8.310 nan 0.000 0.465 25 Y N 1.995 122.293 120.300 -0.003 0.000 2.619 25 Y HA 0.403 4.953 4.550 -0.000 0.000 0.308 25 Y C 1.427 177.338 175.900 0.019 0.000 1.192 25 Y CA 0.032 58.130 58.100 -0.002 0.000 1.319 25 Y CB -0.498 37.953 38.460 -0.016 0.000 1.030 25 Y HN 0.438 nan 8.280 nan 0.000 0.517 26 N N -0.224 118.480 118.700 0.006 0.000 2.272 26 N HA 0.050 4.790 4.740 -0.000 0.000 0.228 26 N C -0.982 174.537 175.510 0.014 0.000 1.206 26 N CA 0.266 53.346 53.050 0.051 0.000 0.855 26 N CB 0.605 39.140 38.487 0.080 0.000 1.248 26 N HN 0.284 nan 8.380 nan 0.000 0.476 27 N N -0.264 118.423 118.700 -0.023 0.000 3.343 27 N HA 0.044 4.784 4.740 -0.000 0.000 0.225 27 N C -1.780 173.734 175.510 0.007 0.000 1.096 27 N CA -0.023 53.029 53.050 0.004 0.000 1.040 27 N CB 0.454 38.959 38.487 0.030 0.000 1.611 27 N HN -0.243 nan 8.380 nan 0.000 0.689 28 T N 3.932 118.492 114.554 0.010 0.000 2.919 28 T HA 0.496 4.846 4.350 -0.000 0.000 0.302 28 T C 0.197 174.940 174.700 0.071 0.000 1.031 28 T CA -0.184 61.933 62.100 0.029 0.000 1.127 28 T CB 0.376 69.252 68.868 0.013 0.000 0.952 28 T HN 0.479 nan 8.240 nan 0.000 0.540 29 I N 1.290 121.923 120.570 0.105 0.000 2.752 29 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 29 I C -1.840 174.365 176.117 0.147 0.000 1.219 29 I CA -0.988 60.392 61.300 0.133 0.000 1.030 29 I CB 2.049 40.117 38.000 0.113 0.000 1.259 29 I HN 0.356 nan 8.210 nan 0.000 0.423 30 V N 6.059 126.075 119.914 0.170 0.000 2.409 30 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 30 V C 0.199 176.415 176.094 0.203 0.000 1.020 30 V CA -0.265 62.132 62.300 0.160 0.000 0.848 30 V CB 1.797 33.691 31.823 0.117 0.000 0.990 30 V HN 0.878 nan 8.190 nan 0.000 0.430 31 T N 6.323 120.985 114.554 0.180 0.000 2.895 31 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 31 T C -0.342 174.466 174.700 0.179 0.000 1.014 31 T CA -0.249 61.952 62.100 0.168 0.000 1.037 31 T CB 1.378 70.263 68.868 0.029 0.000 1.006 31 T HN 0.390 nan 8.240 nan 0.000 0.468 32 I N 2.679 123.330 120.570 0.135 0.000 2.466 32 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 32 I C 0.320 176.474 176.117 0.062 0.000 1.026 32 I CA -0.664 60.701 61.300 0.109 0.000 1.078 32 I CB 2.196 40.229 38.000 0.055 0.000 1.249 32 I HN 0.735 nan 8.210 nan 0.000 0.429 33 T N 0.639 115.252 114.554 0.098 0.000 2.887 33 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 33 T C -0.745 173.983 174.700 0.046 0.000 1.087 33 T CA -0.945 61.188 62.100 0.055 0.000 1.009 33 T CB 1.890 70.809 68.868 0.086 0.000 1.203 33 T HN 0.521 nan 8.240 nan 0.000 0.518 34 D N 0.118 120.532 120.400 0.022 0.000 2.371 34 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 34 D C -2.010 174.316 176.300 0.044 0.000 1.218 34 D CA -2.148 51.866 54.000 0.024 0.000 0.945 34 D CB -0.401 40.408 40.800 0.014 0.000 1.137 34 D HN 0.246 nan 8.370 nan 0.000 0.464 35 P HA -0.021 nan 4.420 nan 0.000 0.234 35 P C -0.256 177.067 177.300 0.039 0.000 1.162 35 P CA 0.849 63.969 63.100 0.034 0.000 0.759 35 P CB 0.171 31.885 31.700 0.023 0.000 0.813 36 D N -2.812 117.612 120.400 0.041 0.000 2.441 36 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 36 D C 1.660 177.987 176.300 0.044 0.000 1.102 36 D CA 0.724 54.746 54.000 0.036 0.000 0.840 36 D CB 0.398 41.212 40.800 0.023 0.000 0.990 36 D HN 0.094 nan 8.370 nan 0.000 0.505 37 G N 0.667 109.505 108.800 0.062 0.000 2.307 37 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 37 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 37 G C 0.056 174.951 174.900 -0.009 0.000 1.005 37 G CA -0.502 44.632 45.100 0.057 0.000 0.634 37 G HN 0.333 nan 8.290 nan 0.000 0.496 38 N N 3.424 122.118 118.700 -0.009 0.000 2.440 38 N HA 0.452 5.192 4.740 -0.000 0.000 0.265 38 N C -2.565 172.925 175.510 -0.035 0.000 1.239 38 N CA -0.631 52.402 53.050 -0.028 0.000 0.909 38 N CB 0.994 39.472 38.487 -0.015 0.000 1.066 38 N HN 0.250 nan 8.380 nan 0.000 0.474 39 P HA 0.082 nan 4.420 nan 0.000 0.272 39 P C 0.096 177.356 177.300 -0.067 0.000 1.230 39 P CA -0.017 63.055 63.100 -0.047 0.000 0.788 39 P CB 1.128 32.798 31.700 -0.049 0.000 0.949 40 I N -0.955 119.554 120.570 -0.101 0.000 3.623 40 I HA 0.110 4.280 4.170 -0.000 0.000 0.253 40 I C 0.426 176.400 176.117 -0.239 0.000 1.144 40 I CA 0.621 61.748 61.300 -0.288 0.000 1.461 40 I CB 0.408 38.160 38.000 -0.412 0.000 1.575 40 I HN 0.377 nan 8.210 nan 0.000 0.445 41 T N -0.802 113.684 114.554 -0.114 0.000 2.900 41 T HA 0.436 4.786 4.350 -0.000 0.000 0.303 41 T C -1.408 173.359 174.700 0.112 0.000 1.142 41 T CA -0.687 61.397 62.100 -0.027 0.000 1.007 41 T CB 2.165 70.988 68.868 -0.075 0.000 1.156 41 T HN 0.377 nan 8.240 nan 0.000 0.490 42 W N 0.461 121.739 121.300 -0.036 0.000 3.029 42 W HA 0.825 5.485 4.660 0.000 0.000 0.339 42 W C -1.145 175.368 176.519 -0.011 0.000 1.198 42 W CA -1.201 56.129 57.345 -0.024 0.000 1.148 42 W CB 1.146 30.584 29.460 -0.037 0.000 1.451 42 W HN 0.867 nan 8.180 nan 0.000 0.564 43 S N 0.474 116.301 115.700 0.212 0.000 2.998 43 S HA 0.835 5.305 4.470 -0.000 0.000 0.321 43 S C -0.858 173.921 174.600 0.298 0.000 1.171 43 S CA 0.188 58.402 58.200 0.024 0.000 0.882 43 S CB 1.114 64.287 63.200 -0.046 0.000 1.301 43 S HN 1.312 nan 8.310 nan 0.000 0.629 44 S N -1.268 114.530 115.700 0.163 0.000 2.719 44 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 44 S C 0.732 175.410 174.600 0.131 0.000 0.964 44 S CA -0.033 58.279 58.200 0.186 0.000 0.944 44 S CB 0.051 63.432 63.200 0.302 0.000 1.199 44 S HN 1.416 nan 8.310 nan 0.000 0.461 45 G N 0.310 109.181 108.800 0.119 0.000 2.479 45 G HA2 0.202 4.162 3.960 -0.000 0.000 0.220 45 G HA3 0.202 4.162 3.960 -0.000 0.000 0.220 45 G C 1.160 176.165 174.900 0.175 0.000 1.115 45 G CA 1.174 46.358 45.100 0.139 0.000 0.757 45 G HN 1.384 nan 8.290 nan 0.000 0.560 46 G N 0.426 109.318 108.800 0.154 0.000 2.425 46 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.213 46 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.213 46 G C 1.719 176.681 174.900 0.104 0.000 1.201 46 G CA 0.989 46.175 45.100 0.143 0.000 0.799 46 G HN 0.247 nan 8.290 nan 0.000 0.534 47 V N 1.725 121.688 119.914 0.082 0.000 2.220 47 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 47 V C 1.683 177.764 176.094 -0.022 0.000 1.053 47 V CA 0.861 63.139 62.300 -0.038 0.000 1.019 47 V CB -0.539 31.175 31.823 -0.181 0.000 0.646 47 V HN 0.191 nan 8.190 nan 0.000 0.455 48 I N 0.900 121.472 120.570 0.003 0.000 2.948 48 I HA -0.053 4.117 4.170 -0.000 0.000 0.303 48 I C 1.931 178.062 176.117 0.024 0.000 1.224 48 I CA 1.036 62.346 61.300 0.017 0.000 1.442 48 I CB -0.496 37.552 38.000 0.079 0.000 1.328 48 I HN 0.360 nan 8.210 nan 0.000 0.578 49 G N 6.583 115.342 108.800 -0.068 0.000 2.663 49 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 49 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 49 G C 0.636 175.498 174.900 -0.065 0.000 1.146 49 G CA 0.623 45.652 45.100 -0.117 0.000 0.764 49 G HN 0.629 nan 8.290 nan 0.000 0.608 50 Y N -0.328 119.999 120.300 0.044 0.000 3.053 50 Y HA 0.069 4.619 4.550 -0.000 0.000 0.346 50 Y C 1.663 177.590 175.900 0.045 0.000 1.279 50 Y CA 1.170 59.301 58.100 0.051 0.000 1.513 50 Y CB 0.384 38.882 38.460 0.064 0.000 1.295 50 Y HN 0.118 nan 8.280 nan 0.000 0.642 51 K N 0.748 121.285 120.400 0.229 0.000 2.494 51 K HA 0.265 4.585 4.320 -0.000 0.000 0.201 51 K C 1.049 177.718 176.600 0.115 0.000 1.338 51 K CA 0.762 57.128 56.287 0.133 0.000 0.935 51 K CB 0.114 32.669 32.500 0.091 0.000 1.514 51 K HN 0.741 nan 8.250 nan 0.000 0.490 52 G N -0.255 108.615 108.800 0.117 0.000 3.329 52 G HA2 0.072 4.032 3.960 -0.000 0.000 0.180 52 G HA3 0.072 4.032 3.960 -0.000 0.000 0.180 52 G C 0.991 175.935 174.900 0.074 0.000 1.640 52 G CA 0.493 45.644 45.100 0.085 0.000 1.018 52 G HN 0.261 nan 8.290 nan 0.000 0.581 53 S N 0.273 116.008 115.700 0.060 0.000 2.359 53 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 53 S C 2.156 176.765 174.600 0.015 0.000 1.035 53 S CA 1.641 59.866 58.200 0.042 0.000 1.018 53 S CB -0.567 62.656 63.200 0.037 0.000 0.876 53 S HN 0.466 nan 8.310 nan 0.000 0.448 54 R N 1.620 122.127 120.500 0.012 0.000 2.267 54 R HA -0.150 4.190 4.340 -0.000 0.000 0.259 54 R C 2.212 178.364 176.300 -0.247 0.000 1.192 54 R CA 1.753 57.789 56.100 -0.106 0.000 1.013 54 R CB -0.515 29.791 30.300 0.011 0.000 0.877 54 R HN 0.541 nan 8.270 nan 0.000 0.474 55 K N -0.602 119.757 120.400 -0.068 0.000 2.360 55 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 55 K C 1.970 178.533 176.600 -0.062 0.000 1.046 55 K CA 1.111 57.374 56.287 -0.039 0.000 0.940 55 K CB -0.055 32.477 32.500 0.054 0.000 0.748 55 K HN 0.387 nan 8.250 nan 0.000 0.465 56 G N 0.433 109.197 108.800 -0.061 0.000 2.447 56 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.211 56 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.211 56 G C 0.250 175.118 174.900 -0.053 0.000 1.184 56 G CA -0.077 45.002 45.100 -0.035 0.000 0.813 56 G HN 0.187 nan 8.290 nan 0.000 0.540 57 T N 3.303 117.809 114.554 -0.079 0.000 2.746 57 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 57 T C -0.873 173.810 174.700 -0.028 0.000 1.022 57 T CA 0.403 62.467 62.100 -0.060 0.000 1.144 57 T CB 1.108 69.913 68.868 -0.104 0.000 1.061 57 T HN 0.149 nan 8.240 nan 0.000 0.470 58 P HA -0.209 nan 4.420 nan 0.000 0.216 58 P C 1.288 178.616 177.300 0.046 0.000 1.153 58 P CA 1.402 64.517 63.100 0.025 0.000 0.858 58 P CB -0.094 31.631 31.700 0.042 0.000 0.789 59 Y N 1.477 121.749 120.300 -0.047 0.000 2.081 59 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 59 Y C 2.655 178.544 175.900 -0.017 0.000 1.163 59 Y CA 2.014 60.102 58.100 -0.021 0.000 1.135 59 Y CB -1.287 37.167 38.460 -0.010 0.000 0.970 59 Y HN -0.045 nan 8.280 nan 0.000 0.498 60 A N 0.664 123.429 122.820 -0.091 0.000 1.884 60 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 60 A C 2.470 179.997 177.584 -0.094 0.000 1.197 60 A CA 2.679 54.632 52.037 -0.140 0.000 0.637 60 A CB -1.740 17.124 19.000 -0.226 0.000 0.827 60 A HN 0.696 nan 8.150 nan 0.000 0.450 61 A N -1.184 121.596 122.820 -0.066 0.000 2.032 61 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 61 A C 2.144 179.693 177.584 -0.058 0.000 1.165 61 A CA 2.040 54.054 52.037 -0.038 0.000 0.645 61 A CB -0.550 18.438 19.000 -0.020 0.000 0.807 61 A HN 0.742 nan 8.150 nan 0.000 0.453 62 Q N -0.350 119.383 119.800 -0.112 0.000 1.941 62 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 62 Q C 2.021 177.934 176.000 -0.145 0.000 0.982 62 Q CA 1.682 57.405 55.803 -0.132 0.000 0.839 62 Q CB -0.303 28.320 28.738 -0.191 0.000 0.904 62 Q HN 0.657 nan 8.270 nan 0.000 0.427 63 L N 0.601 121.681 121.223 -0.239 0.000 2.051 63 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 63 L C 2.605 179.430 176.870 -0.074 0.000 1.076 63 L CA 1.386 56.128 54.840 -0.163 0.000 0.758 63 L CB -0.935 41.023 42.059 -0.169 0.000 0.890 63 L HN 0.330 nan 8.230 nan 0.000 0.433 64 A N 0.142 122.934 122.820 -0.046 0.000 1.865 64 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 64 A C 2.591 180.174 177.584 -0.002 0.000 1.191 64 A CA 2.156 54.191 52.037 -0.004 0.000 0.623 64 A CB -0.939 18.078 19.000 0.028 0.000 0.826 64 A HN 0.422 nan 8.150 nan 0.000 0.444 65 A N -0.314 122.501 122.820 -0.008 0.000 1.851 65 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 65 A C 2.227 179.806 177.584 -0.008 0.000 1.195 65 A CA 1.646 53.684 52.037 0.001 0.000 0.622 65 A CB -0.864 18.133 19.000 -0.005 0.000 0.831 65 A HN 0.474 nan 8.150 nan 0.000 0.444 66 L N -0.486 120.722 121.223 -0.025 0.000 1.956 66 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 66 L C 2.565 179.422 176.870 -0.022 0.000 1.073 66 L CA 2.030 56.856 54.840 -0.024 0.000 0.762 66 L CB -0.773 41.264 42.059 -0.037 0.000 0.889 66 L HN 0.569 nan 8.230 nan 0.000 0.433 67 D N -0.051 120.329 120.400 -0.034 0.000 2.154 67 D HA -0.283 4.357 4.640 -0.000 0.000 0.190 67 D C 2.033 178.313 176.300 -0.035 0.000 1.003 67 D CA 1.964 55.940 54.000 -0.040 0.000 0.849 67 D CB -0.036 40.731 40.800 -0.055 0.000 0.942 67 D HN 0.320 nan 8.370 nan 0.000 0.446 68 A N 0.182 122.987 122.820 -0.025 0.000 1.940 68 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 68 A C 2.388 179.974 177.584 0.003 0.000 1.176 68 A CA 2.605 54.635 52.037 -0.011 0.000 0.631 68 A CB -1.017 17.998 19.000 0.025 0.000 0.814 68 A HN 0.402 nan 8.150 nan 0.000 0.446 69 A N -0.140 122.684 122.820 0.006 0.000 1.840 69 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 69 A C 2.093 179.685 177.584 0.015 0.000 1.198 69 A CA 1.879 53.923 52.037 0.012 0.000 0.608 69 A CB -0.605 18.399 19.000 0.008 0.000 0.839 69 A HN 0.533 nan 8.150 nan 0.000 0.443 70 K N 0.104 120.507 120.400 0.005 0.000 2.071 70 K HA -0.293 4.027 4.320 -0.000 0.000 0.217 70 K C 1.938 178.549 176.600 0.018 0.000 1.054 70 K CA 2.293 58.583 56.287 0.006 0.000 0.937 70 K CB -0.272 32.224 32.500 -0.007 0.000 0.719 70 K HN 0.446 nan 8.250 nan 0.000 0.454 71 K N -0.761 119.648 120.400 0.014 0.000 2.209 71 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 71 K C 1.860 178.523 176.600 0.106 0.000 1.048 71 K CA 1.135 57.445 56.287 0.039 0.000 0.940 71 K CB 0.013 32.513 32.500 -0.001 0.000 0.729 71 K HN 0.308 nan 8.250 nan 0.000 0.451 72 A N 0.191 123.059 122.820 0.079 0.000 2.169 72 A HA 0.074 4.394 4.320 -0.000 0.000 0.210 72 A C 1.863 179.514 177.584 0.112 0.000 1.168 72 A CA 0.080 52.185 52.037 0.113 0.000 0.813 72 A CB 0.006 19.030 19.000 0.040 0.000 0.861 72 A HN 0.041 nan 8.150 nan 0.000 0.481 73 M N 0.067 119.708 119.600 0.069 0.000 2.108 73 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 73 M C 2.388 178.721 176.300 0.055 0.000 1.066 73 M CA 1.841 57.171 55.300 0.050 0.000 1.107 73 M CB -1.274 31.344 32.600 0.029 0.000 1.356 73 M HN 0.491 nan 8.290 nan 0.000 0.406 74 A N -1.751 121.104 122.820 0.059 0.000 1.970 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 74 A C 1.910 179.511 177.584 0.029 0.000 1.170 74 A CA 0.664 52.718 52.037 0.028 0.000 0.645 74 A CB -0.973 18.031 19.000 0.006 0.000 0.816 74 A HN 0.470 nan 8.150 nan 0.000 0.447 75 Y N 0.418 120.716 120.300 -0.003 0.000 2.680 75 Y HA 0.203 4.753 4.550 -0.000 0.000 0.303 75 Y C 1.341 177.244 175.900 0.005 0.000 1.166 75 Y CA 0.630 58.731 58.100 0.002 0.000 1.344 75 Y CB -0.221 38.242 38.460 0.006 0.000 1.002 75 Y HN 0.479 nan 8.280 nan 0.000 0.537 76 G N 1.729 110.604 108.800 0.126 0.000 2.799 76 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.271 76 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.271 76 G C -0.593 174.361 174.900 0.090 0.000 1.067 76 G CA 0.189 45.339 45.100 0.082 0.000 1.251 76 G HN 0.290 nan 8.290 nan 0.000 0.560 77 M N 0.257 119.899 119.600 0.071 0.000 2.470 77 M HA 0.569 5.049 4.480 -0.000 0.000 0.285 77 M C 0.466 176.787 176.300 0.035 0.000 1.213 77 M CA -0.745 54.587 55.300 0.053 0.000 0.901 77 M CB 1.506 34.139 32.600 0.055 0.000 1.718 77 M HN 0.246 nan 8.290 nan 0.000 0.469 78 Q N 0.227 120.042 119.800 0.026 0.000 2.384 78 Q HA 0.280 4.620 4.340 -0.000 0.000 0.264 78 Q C -0.689 175.319 176.000 0.013 0.000 0.825 78 Q CA 0.012 55.826 55.803 0.018 0.000 0.984 78 Q CB 1.606 30.353 28.738 0.016 0.000 1.183 78 Q HN 0.776 nan 8.270 nan 0.000 0.537 79 S N 0.037 115.744 115.700 0.012 0.000 2.536 79 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 79 S C -0.696 173.907 174.600 0.004 0.000 1.134 79 S CA -0.724 57.480 58.200 0.006 0.000 0.897 79 S CB 2.089 65.292 63.200 0.004 0.000 1.094 79 S HN 0.166 nan 8.310 nan 0.000 0.473 80 V N -1.409 118.504 119.914 -0.002 0.000 3.087 80 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 80 V C -1.784 174.295 176.094 -0.025 0.000 1.187 80 V CA -1.080 61.215 62.300 -0.009 0.000 0.999 80 V CB 1.655 33.476 31.823 -0.003 0.000 1.049 80 V HN 0.860 nan 8.190 nan 0.000 0.431 81 D N 1.738 122.112 120.400 -0.042 0.000 2.232 81 D HA 0.601 5.241 4.640 -0.000 0.000 0.242 81 D C -0.229 176.006 176.300 -0.108 0.000 1.093 81 D CA -0.153 53.806 54.000 -0.068 0.000 0.845 81 D CB 1.936 42.691 40.800 -0.075 0.000 1.124 81 D HN 0.624 nan 8.370 nan 0.000 0.467 82 V N 3.598 123.453 119.914 -0.098 0.000 2.686 82 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 82 V C 0.232 176.228 176.094 -0.164 0.000 1.057 82 V CA -0.458 61.774 62.300 -0.112 0.000 1.012 82 V CB 1.114 32.900 31.823 -0.062 0.000 1.006 82 V HN 0.454 nan 8.190 nan 0.000 0.477 83 I N 3.967 124.410 120.570 -0.211 0.000 2.512 83 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 83 I C -0.728 175.334 176.117 -0.092 0.000 1.069 83 I CA -0.646 60.523 61.300 -0.219 0.000 1.056 83 I CB 2.084 39.790 38.000 -0.490 0.000 1.229 83 I HN 0.242 nan 8.210 nan 0.000 0.429 84 V N 6.587 126.470 119.914 -0.052 0.000 2.472 84 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 84 V C -0.009 176.076 176.094 -0.016 0.000 1.037 84 V CA -0.516 61.770 62.300 -0.023 0.000 0.908 84 V CB 1.643 33.449 31.823 -0.028 0.000 0.985 84 V HN 0.664 nan 8.190 nan 0.000 0.454 85 R N 2.922 123.405 120.500 -0.028 0.000 2.518 85 R HA 0.634 4.974 4.340 -0.000 0.000 0.296 85 R C -0.025 176.156 176.300 -0.198 0.000 1.080 85 R CA -0.096 55.958 56.100 -0.076 0.000 0.922 85 R CB 1.945 32.229 30.300 -0.027 0.000 1.184 85 R HN 1.146 nan 8.270 nan 0.000 0.445 86 G N 0.486 109.191 108.800 -0.158 0.000 2.408 86 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.682 86 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.682 86 G C -0.370 174.472 174.900 -0.096 0.000 1.303 86 G CA -0.428 44.562 45.100 -0.184 0.000 0.966 86 G HN 0.456 nan 8.290 nan 0.000 0.560 87 T N -1.498 113.018 114.554 -0.064 0.000 3.516 87 T HA 0.639 4.989 4.350 -0.000 0.000 0.245 87 T C 1.033 175.738 174.700 0.007 0.000 1.077 87 T CA 0.846 62.943 62.100 -0.004 0.000 1.222 87 T CB 0.567 69.462 68.868 0.046 0.000 1.045 87 T HN 1.969 nan 8.240 nan 0.000 0.585 88 G N 0.526 109.300 108.800 -0.044 0.000 2.562 88 G HA2 0.393 4.353 3.960 -0.000 0.000 0.233 88 G HA3 0.393 4.353 3.960 -0.000 0.000 0.233 88 G C 1.216 176.118 174.900 0.005 0.000 1.266 88 G CA -0.328 44.748 45.100 -0.039 0.000 0.852 88 G HN 0.676 nan 8.290 nan 0.000 0.581 89 A N 0.950 123.780 122.820 0.017 0.000 2.076 89 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 89 A C 1.902 179.491 177.584 0.009 0.000 1.160 89 A CA 1.924 53.974 52.037 0.022 0.000 0.653 89 A CB -0.056 18.959 19.000 0.024 0.000 0.801 89 A HN 1.568 nan 8.150 nan 0.000 0.455 90 G N -1.643 107.156 108.800 -0.001 0.000 4.803 90 G HA2 0.294 4.254 3.960 -0.000 0.000 0.266 90 G HA3 0.294 4.254 3.960 -0.000 0.000 0.266 90 G C 0.776 175.672 174.900 -0.006 0.000 1.111 90 G CA 0.299 45.398 45.100 -0.001 0.000 0.874 90 G HN 0.292 nan 8.290 nan 0.000 0.555 91 R N 0.210 120.704 120.500 -0.010 0.000 2.103 91 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 91 R C 1.900 178.195 176.300 -0.008 0.000 1.142 91 R CA 1.904 57.995 56.100 -0.015 0.000 0.960 91 R CB 0.092 30.380 30.300 -0.020 0.000 0.858 91 R HN 0.355 nan 8.270 nan 0.000 0.439 92 E N 0.471 120.668 120.200 -0.005 0.000 2.051 92 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 92 E C 1.830 178.430 176.600 -0.001 0.000 0.979 92 E CA 1.139 57.538 56.400 -0.003 0.000 0.803 92 E CB 0.028 29.728 29.700 -0.000 0.000 0.761 92 E HN 0.337 nan 8.360 nan 0.000 0.451 93 Q N -0.637 119.164 119.800 0.003 0.000 2.561 93 Q HA -0.028 4.312 4.340 -0.000 0.000 0.217 93 Q C 1.518 177.516 176.000 -0.004 0.000 0.980 93 Q CA 0.651 56.456 55.803 0.004 0.000 0.927 93 Q CB 0.124 28.869 28.738 0.012 0.000 0.980 93 Q HN 0.249 nan 8.270 nan 0.000 0.525 94 A N 0.310 123.128 122.820 -0.004 0.000 1.975 94 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 94 A C 1.842 179.426 177.584 -0.000 0.000 1.170 94 A CA 0.544 52.580 52.037 -0.002 0.000 0.656 94 A CB -0.052 18.951 19.000 0.005 0.000 0.821 94 A HN 0.290 nan 8.150 nan 0.000 0.449 95 I N -1.646 118.923 120.570 -0.003 0.000 2.494 95 I HA -0.032 4.138 4.170 -0.000 0.000 0.250 95 I C 2.502 178.617 176.117 -0.004 0.000 1.112 95 I CA 0.608 61.905 61.300 -0.005 0.000 1.438 95 I CB -0.324 37.670 38.000 -0.009 0.000 1.111 95 I HN 0.094 nan 8.210 nan 0.000 0.431 96 R N 1.397 121.896 120.500 -0.002 0.000 2.096 96 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 96 R C 2.425 178.726 176.300 0.000 0.000 1.127 96 R CA 1.526 57.627 56.100 0.001 0.000 0.968 96 R CB -0.435 29.868 30.300 0.005 0.000 0.861 96 R HN 0.396 nan 8.270 nan 0.000 0.440 97 A N 0.385 123.203 122.820 -0.003 0.000 2.067 97 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 97 A C 1.954 179.535 177.584 -0.005 0.000 1.158 97 A CA 0.960 52.992 52.037 -0.008 0.000 0.661 97 A CB -0.291 18.698 19.000 -0.019 0.000 0.801 97 A HN 0.183 nan 8.150 nan 0.000 0.452 98 L N -1.437 119.784 121.223 -0.003 0.000 2.127 98 L HA -0.139 4.201 4.340 -0.000 0.000 0.203 98 L C 2.697 179.566 176.870 -0.001 0.000 1.080 98 L CA 1.215 56.054 54.840 -0.001 0.000 0.768 98 L CB -0.753 41.305 42.059 -0.001 0.000 0.924 98 L HN 0.465 nan 8.230 nan 0.000 0.444 99 Q N 0.171 119.970 119.800 -0.002 0.000 2.170 99 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 99 Q C 1.739 177.739 176.000 0.001 0.000 0.976 99 Q CA 1.573 57.376 55.803 -0.001 0.000 0.858 99 Q CB -0.139 28.598 28.738 -0.001 0.000 0.907 99 Q HN 0.456 nan 8.270 nan 0.000 0.433 100 A N 0.210 123.031 122.820 0.002 0.000 2.415 100 A HA 0.131 4.451 4.320 -0.000 0.000 0.248 100 A C 1.665 179.251 177.584 0.003 0.000 1.299 100 A CA 0.349 52.389 52.037 0.004 0.000 0.899 100 A CB -0.064 18.940 19.000 0.007 0.000 0.997 100 A HN 0.316 nan 8.150 nan 0.000 0.506 101 S N -1.610 114.091 115.700 0.002 0.000 2.452 101 S HA 0.428 4.898 4.470 -0.000 0.000 0.225 101 S C 1.312 175.914 174.600 0.003 0.000 1.057 101 S CA 1.109 59.310 58.200 0.001 0.000 0.949 101 S CB -0.059 63.141 63.200 0.001 0.000 0.836 101 S HN 1.643 nan 8.310 nan 0.000 0.518 102 G N 0.547 109.349 108.800 0.004 0.000 2.165 102 G HA2 0.076 4.036 3.960 -0.000 0.000 0.144 102 G HA3 0.076 4.036 3.960 -0.000 0.000 0.144 102 G C -0.762 174.142 174.900 0.007 0.000 1.049 102 G CA -0.282 44.821 45.100 0.005 0.000 0.741 102 G HN 0.424 nan 8.290 nan 0.000 0.493 103 L N 0.442 121.669 121.223 0.006 0.000 2.362 103 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 103 L C 0.486 177.357 176.870 0.003 0.000 1.002 103 L CA -0.827 54.017 54.840 0.006 0.000 0.818 103 L CB 2.027 44.091 42.059 0.008 0.000 1.298 103 L HN 0.246 nan 8.230 nan 0.000 0.420 104 Q N 1.944 121.745 119.800 0.003 0.000 2.276 104 Q HA 0.184 4.524 4.340 -0.000 0.000 0.267 104 Q C -0.234 175.763 176.000 -0.004 0.000 1.135 104 Q CA -0.379 55.424 55.803 -0.000 0.000 0.910 104 Q CB 0.727 29.465 28.738 0.000 0.000 1.271 104 Q HN 0.597 nan 8.270 nan 0.000 0.417 105 V N 3.108 123.018 119.914 -0.006 0.000 1.956 105 V HA 0.016 4.136 4.120 -0.000 0.000 0.248 105 V C 0.991 177.076 176.094 -0.015 0.000 1.615 105 V CA -0.181 62.112 62.300 -0.012 0.000 1.558 105 V CB -0.799 31.017 31.823 -0.012 0.000 1.529 105 V HN 0.800 nan 8.190 nan 0.000 0.505 106 K N 1.413 121.805 120.400 -0.014 0.000 2.108 106 K HA -0.236 4.084 4.320 -0.000 0.000 0.219 106 K C 1.006 177.594 176.600 -0.019 0.000 1.054 106 K CA 2.190 58.468 56.287 -0.015 0.000 0.945 106 K CB -0.192 32.299 32.500 -0.016 0.000 0.728 106 K HN 0.728 nan 8.250 nan 0.000 0.462 107 S N -0.692 114.992 115.700 -0.027 0.000 2.548 107 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 107 S C -1.543 173.031 174.600 -0.043 0.000 1.150 107 S CA -0.979 57.202 58.200 -0.031 0.000 0.907 107 S CB 0.893 64.074 63.200 -0.032 0.000 1.108 107 S HN 0.201 nan 8.310 nan 0.000 0.459 108 I N 4.044 124.591 120.570 -0.038 0.000 2.330 108 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 108 I C -0.685 175.405 176.117 -0.046 0.000 1.001 108 I CA -0.900 60.373 61.300 -0.044 0.000 1.193 108 I CB 1.668 39.648 38.000 -0.032 0.000 1.345 108 I HN 0.302 nan 8.210 nan 0.000 0.461 109 V N 4.953 124.830 119.914 -0.062 0.000 2.495 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 109 V C -0.383 175.679 176.094 -0.053 0.000 1.031 109 V CA -0.561 61.706 62.300 -0.055 0.000 0.871 109 V CB 2.261 34.045 31.823 -0.064 0.000 0.988 109 V HN 0.650 nan 8.190 nan 0.000 0.432 110 D N 3.170 123.550 120.400 -0.034 0.000 2.177 110 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 110 D C -0.342 175.949 176.300 -0.016 0.000 1.063 110 D CA 0.070 54.054 54.000 -0.026 0.000 0.867 110 D CB 1.860 42.648 40.800 -0.020 0.000 1.168 110 D HN 0.763 nan 8.370 nan 0.000 0.445 111 D N 2.881 123.276 120.400 -0.009 0.000 2.740 111 D HA -0.009 4.631 4.640 -0.000 0.000 0.305 111 D C -0.615 175.694 176.300 0.015 0.000 1.583 111 D CA -0.222 53.782 54.000 0.007 0.000 0.790 111 D CB 0.545 41.353 40.800 0.014 0.000 1.187 111 D HN 0.266 nan 8.370 nan 0.000 0.447 112 T N 3.404 117.958 114.554 0.001 0.000 2.891 112 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 112 T C -2.184 172.524 174.700 0.014 0.000 1.025 112 T CA -0.186 61.911 62.100 -0.006 0.000 1.149 112 T CB 1.029 69.888 68.868 -0.015 0.000 1.007 112 T HN 0.228 nan 8.240 nan 0.000 0.528 113 P HA 0.349 nan 4.420 nan 0.000 0.276 113 P C -1.004 176.319 177.300 0.039 0.000 1.243 113 P CA -0.338 62.779 63.100 0.030 0.000 0.768 113 P CB 0.905 32.622 31.700 0.029 0.000 0.856 114 V N 5.789 125.741 119.914 0.062 0.000 2.525 114 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 114 V C -2.320 173.856 176.094 0.136 0.000 1.034 114 V CA -2.269 60.083 62.300 0.086 0.000 0.863 114 V CB 1.815 33.688 31.823 0.083 0.000 0.999 114 V HN 0.517 nan 8.190 nan 0.000 0.423 115 P HA 0.268 nan 4.420 nan 0.000 0.271 115 P C -0.711 176.749 177.300 0.266 0.000 1.218 115 P CA -0.054 63.117 63.100 0.119 0.000 0.780 115 P CB 0.472 32.220 31.700 0.080 0.000 0.901 116 H N 1.414 120.491 119.070 0.012 0.000 2.794 116 H HA 0.183 4.739 4.556 -0.000 0.000 0.256 116 H C 0.237 175.571 175.328 0.010 0.000 1.637 116 H CA -0.537 55.517 56.048 0.009 0.000 1.222 116 H CB -1.590 28.177 29.762 0.008 0.000 1.545 116 H HN 0.439 nan 8.280 nan 0.000 0.518 117 N N 0.355 119.128 118.700 0.122 0.000 2.424 117 N HA -0.164 4.576 4.740 -0.000 0.000 0.295 117 N C 0.611 176.158 175.510 0.063 0.000 1.468 117 N CA 0.933 54.026 53.050 0.072 0.000 0.651 117 N CB -0.182 38.334 38.487 0.048 0.000 0.969 117 N HN 0.749 nan 8.380 nan 0.000 0.482 118 G N 0.931 109.762 108.800 0.052 0.000 2.675 118 G HA2 0.121 4.081 3.960 -0.000 0.000 0.202 118 G HA3 0.121 4.081 3.960 -0.000 0.000 0.202 118 G C -0.042 174.877 174.900 0.033 0.000 1.252 118 G CA 0.261 45.384 45.100 0.039 0.000 0.627 118 G HN 0.596 nan 8.290 nan 0.000 0.921 119 C N 2.335 121.657 119.300 0.037 0.000 2.365 119 C HA 0.664 5.124 4.460 -0.000 0.000 0.351 119 C C 0.765 175.778 174.990 0.038 0.000 1.240 119 C CA -0.839 58.199 59.018 0.033 0.000 2.062 119 C CB 0.674 28.434 27.740 0.034 0.000 2.387 119 C HN 0.370 nan 8.230 nan 0.000 0.537 120 R N 3.283 123.799 120.500 0.028 0.000 2.522 120 R HA 0.180 4.520 4.340 -0.000 0.000 0.284 120 R C -1.766 174.554 176.300 0.033 0.000 1.032 120 R CA -0.265 55.851 56.100 0.027 0.000 1.049 120 R CB 0.542 30.850 30.300 0.013 0.000 0.956 120 R HN 0.627 nan 8.270 nan 0.000 0.422 121 P HA 0.226 nan 4.420 nan 0.000 0.297 121 P C -0.812 176.474 177.300 -0.024 0.000 1.307 121 P CA -0.596 62.543 63.100 0.065 0.000 0.773 121 P CB 0.909 32.712 31.700 0.170 0.000 1.265 122 K N -0.171 120.136 120.400 -0.155 0.000 2.219 122 K HA 0.044 4.364 4.320 -0.000 0.000 0.258 122 K C 1.335 177.825 176.600 -0.183 0.000 1.008 122 K CA -0.284 55.847 56.287 -0.261 0.000 0.928 122 K CB 0.325 32.501 32.500 -0.541 0.000 0.983 122 K HN 0.252 nan 8.250 nan 0.000 0.484 123 K N 2.169 122.488 120.400 -0.135 0.000 2.144 123 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 123 K C 1.625 178.198 176.600 -0.046 0.000 1.047 123 K CA 1.892 58.137 56.287 -0.071 0.000 0.927 123 K CB -0.000 32.462 32.500 -0.062 0.000 0.716 123 K HN 0.438 nan 8.250 nan 0.000 0.454 124 K N -1.261 119.066 120.400 -0.121 0.000 2.439 124 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 124 K C 0.139 176.970 176.600 0.385 0.000 1.041 124 K CA 0.594 56.901 56.287 0.033 0.000 0.970 124 K CB 0.157 32.640 32.500 -0.028 0.000 0.773 124 K HN 0.106 nan 8.250 nan 0.000 0.479 125 F N 1.055 120.985 119.950 -0.034 0.000 2.668 125 F HA 0.302 4.829 4.527 -0.000 0.000 0.301 125 F C 0.532 176.316 175.800 -0.026 0.000 1.106 125 F CA -0.867 57.109 58.000 -0.039 0.000 1.289 125 F CB -0.406 38.574 39.000 -0.034 0.000 1.006 125 F HN -0.208 nan 8.300 nan 0.000 0.535 126 R N 1.201 121.791 120.500 0.149 0.000 2.890 126 R HA -0.061 4.279 4.340 -0.000 0.000 0.271 126 R C 0.441 176.778 176.300 0.061 0.000 0.983 126 R CA 0.515 56.663 56.100 0.079 0.000 1.145 126 R CB 0.079 30.405 30.300 0.045 0.000 1.050 126 R HN 0.016 nan 8.270 nan 0.000 0.465 127 K N -1.773 118.652 120.400 0.041 0.000 3.196 127 K HA -0.105 4.215 4.320 -0.000 0.000 0.259 127 K C -1.325 175.293 176.600 0.029 0.000 1.221 127 K CA 1.035 57.339 56.287 0.028 0.000 0.785 127 K CB -1.410 31.101 32.500 0.019 0.000 1.411 127 K HN 0.810 nan 8.250 nan 0.000 0.513 128 A N -0.427 122.413 122.820 0.033 0.000 2.012 128 A HA 0.391 4.711 4.320 -0.000 0.000 0.237 128 A C -0.026 177.579 177.584 0.034 0.000 1.940 128 A CA 0.103 52.160 52.037 0.033 0.000 1.903 128 A CB -0.032 18.992 19.000 0.039 0.000 0.745 128 A HN 0.298 nan 8.150 nan 0.000 0.926 129 S N 0.000 115.716 115.700 0.026 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.214 58.200 0.023 0.000 1.107 129 S CB 0.000 63.210 63.200 0.016 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517