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 1n34_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 0.000 176.464 176.600 -0.227 0.000 0.988 11 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 11 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 12 R N 1.741 122.156 120.500 -0.141 0.000 3.606 12 R HA -0.175 4.165 4.340 -0.000 0.000 0.439 12 R C -0.747 175.506 176.300 -0.078 0.000 0.585 12 R CA 1.948 57.997 56.100 -0.084 0.000 1.521 12 R CB -0.913 29.357 30.300 -0.050 0.000 2.112 12 R HN 0.997 nan 8.270 nan 0.000 0.375 13 Q N -2.328 117.396 119.800 -0.126 0.000 3.001 13 Q HA -0.163 4.177 4.340 -0.000 0.000 0.029 13 Q C 0.569 176.560 176.000 -0.015 0.000 1.641 13 Q CA 1.468 57.223 55.803 -0.080 0.000 0.227 13 Q CB -1.011 27.694 28.738 -0.055 0.000 2.254 13 Q HN 0.271 nan 8.270 nan 0.000 0.318 14 V N -1.201 118.726 119.914 0.020 0.000 3.359 14 V HA 0.290 4.410 4.120 -0.000 0.000 0.204 14 V C 0.926 177.041 176.094 0.034 0.000 1.410 14 V CA 1.281 63.605 62.300 0.040 0.000 1.303 14 V CB -0.251 31.620 31.823 0.079 0.000 1.198 14 V HN 1.524 nan 8.190 nan 0.000 0.531 15 A N 1.600 124.444 122.820 0.040 0.000 2.765 15 A HA -0.176 4.144 4.320 -0.000 0.000 0.286 15 A C 0.527 178.130 177.584 0.031 0.000 1.457 15 A CA 1.283 53.340 52.037 0.032 0.000 0.899 15 A CB -1.993 17.019 19.000 0.019 0.000 0.983 15 A HN 1.867 nan 8.150 nan 0.000 0.584 16 S N -3.104 112.618 115.700 0.037 0.000 2.582 16 S HA 0.749 5.219 4.470 -0.000 0.000 0.296 16 S C -0.211 174.413 174.600 0.040 0.000 1.118 16 S CA 0.345 58.566 58.200 0.034 0.000 0.947 16 S CB 0.992 64.209 63.200 0.028 0.000 1.131 16 S HN 2.441 nan 8.310 nan 0.000 0.453 17 G N 1.937 110.763 108.800 0.044 0.000 2.427 17 G HA2 0.621 4.581 3.960 -0.000 0.000 0.306 17 G HA3 0.621 4.581 3.960 -0.000 0.000 0.306 17 G C -1.956 172.986 174.900 0.070 0.000 1.280 17 G CA -1.028 44.102 45.100 0.049 0.000 0.837 17 G HN 0.739 nan 8.290 nan 0.000 0.482 18 R N -0.650 119.902 120.500 0.087 0.000 2.598 18 R HA 0.775 5.115 4.340 -0.000 0.000 0.279 18 R C -0.162 176.242 176.300 0.173 0.000 0.984 18 R CA 0.075 56.281 56.100 0.176 0.000 0.999 18 R CB 1.897 32.394 30.300 0.329 0.000 1.114 18 R HN 0.879 nan 8.270 nan 0.000 0.493 19 A N 2.365 125.339 122.820 0.255 0.000 2.410 19 A HA 0.459 4.779 4.320 -0.000 0.000 0.289 19 A C -1.515 176.275 177.584 0.345 0.000 1.200 19 A CA -0.587 51.580 52.037 0.217 0.000 0.751 19 A CB 0.393 19.462 19.000 0.116 0.000 1.161 19 A HN 0.538 nan 8.150 nan 0.000 0.459 20 Y N 1.872 122.190 120.300 0.031 0.000 2.320 20 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 20 Y C 0.349 176.283 175.900 0.057 0.000 1.055 20 Y CA -1.090 57.033 58.100 0.039 0.000 1.143 20 Y CB 1.066 39.545 38.460 0.031 0.000 1.193 20 Y HN 0.512 nan 8.280 nan 0.000 0.477 21 I N 2.881 123.555 120.570 0.172 0.000 2.693 21 I HA 0.358 4.528 4.170 -0.000 0.000 0.303 21 I C -0.922 175.302 176.117 0.178 0.000 1.025 21 I CA -0.916 60.467 61.300 0.138 0.000 1.086 21 I CB 2.036 40.076 38.000 0.066 0.000 1.268 21 I HN 0.610 nan 8.210 nan 0.000 0.440 22 H N 4.225 123.321 119.070 0.044 0.000 3.198 22 H HA 0.665 5.221 4.556 -0.000 0.000 0.317 22 H C -1.287 174.043 175.328 0.004 0.000 1.178 22 H CA -0.353 55.713 56.048 0.029 0.000 1.609 22 H CB 0.856 30.652 29.762 0.057 0.000 1.819 22 H HN 0.727 nan 8.280 nan 0.000 0.533 23 A N 3.201 125.826 122.820 -0.325 0.000 2.239 23 A HA 0.841 5.161 4.320 -0.000 0.000 0.303 23 A C 0.066 177.350 177.584 -0.500 0.000 1.114 23 A CA 0.227 52.052 52.037 -0.352 0.000 0.871 23 A CB 0.565 19.405 19.000 -0.268 0.000 1.201 23 A HN 1.120 nan 8.150 nan 0.000 0.506 24 S N -2.507 112.927 115.700 -0.444 0.000 2.862 24 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 24 S C -0.867 173.374 174.600 -0.598 0.000 1.240 24 S CA -0.083 57.864 58.200 -0.422 0.000 1.025 24 S CB -0.064 63.068 63.200 -0.113 0.000 1.340 24 S HN 0.785 nan 8.310 nan 0.000 0.544 25 Y N 0.488 120.794 120.300 0.011 0.000 2.626 25 Y HA 0.531 5.081 4.550 0.000 0.000 0.248 25 Y C 1.232 177.148 175.900 0.027 0.000 1.147 25 Y CA -0.713 57.395 58.100 0.014 0.000 1.219 25 Y CB 0.211 38.676 38.460 0.010 0.000 1.279 25 Y HN 0.495 nan 8.280 nan 0.000 0.541 26 N N 0.403 119.196 118.700 0.154 0.000 2.210 26 N HA 0.123 4.863 4.740 -0.000 0.000 0.203 26 N C -0.308 175.249 175.510 0.077 0.000 1.175 26 N CA 0.353 53.474 53.050 0.118 0.000 0.894 26 N CB 0.778 39.343 38.487 0.131 0.000 1.041 26 N HN 0.349 nan 8.380 nan 0.000 0.506 27 N N -0.631 118.095 118.700 0.042 0.000 4.200 27 N HA -0.002 4.738 4.740 -0.000 0.000 0.224 27 N C -2.072 173.427 175.510 -0.019 0.000 1.298 27 N CA -0.218 52.853 53.050 0.034 0.000 0.795 27 N CB 0.291 38.822 38.487 0.072 0.000 1.495 27 N HN -0.055 nan 8.380 nan 0.000 0.442 28 T N -0.305 114.254 114.554 0.009 0.000 2.971 28 T HA 0.698 5.048 4.350 -0.000 0.000 0.304 28 T C -0.249 174.492 174.700 0.068 0.000 1.038 28 T CA -0.734 61.360 62.100 -0.010 0.000 1.007 28 T CB 0.415 69.264 68.868 -0.031 0.000 1.055 28 T HN 0.790 nan 8.240 nan 0.000 0.451 29 I N 0.352 121.000 120.570 0.130 0.000 3.002 29 I HA 0.961 5.131 4.170 -0.000 0.000 0.310 29 I C -1.596 174.628 176.117 0.177 0.000 1.087 29 I CA -1.453 59.955 61.300 0.180 0.000 1.017 29 I CB 2.233 40.388 38.000 0.259 0.000 1.226 29 I HN 0.524 nan 8.210 nan 0.000 0.443 30 V N 1.685 121.700 119.914 0.168 0.000 3.126 30 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 30 V C -0.322 175.881 176.094 0.182 0.000 1.138 30 V CA -0.402 61.987 62.300 0.149 0.000 1.034 30 V CB 2.107 33.980 31.823 0.082 0.000 1.075 30 V HN 0.958 nan 8.190 nan 0.000 0.442 31 T N 2.135 116.780 114.554 0.151 0.000 3.047 31 T HA 0.586 4.936 4.350 -0.000 0.000 0.340 31 T C -1.289 173.440 174.700 0.048 0.000 1.421 31 T CA -0.273 61.898 62.100 0.117 0.000 1.090 31 T CB 1.315 70.215 68.868 0.054 0.000 1.292 31 T HN 0.487 nan 8.240 nan 0.000 0.480 32 I N 2.545 123.117 120.570 0.004 0.000 2.448 32 I HA 0.397 4.567 4.170 -0.000 0.000 0.281 32 I C 0.536 176.613 176.117 -0.067 0.000 1.027 32 I CA -0.691 60.598 61.300 -0.018 0.000 1.111 32 I CB 1.782 39.780 38.000 -0.004 0.000 1.236 32 I HN 0.538 nan 8.210 nan 0.000 0.452 33 T N 3.339 117.816 114.554 -0.129 0.000 2.884 33 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 33 T C -0.335 174.336 174.700 -0.049 0.000 0.976 33 T CA -0.554 61.464 62.100 -0.136 0.000 0.956 33 T CB 1.262 69.962 68.868 -0.280 0.000 1.113 33 T HN 0.703 nan 8.240 nan 0.000 0.554 34 D N 0.649 121.030 120.400 -0.032 0.000 2.340 34 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 34 D C -2.135 174.173 176.300 0.012 0.000 1.080 34 D CA -1.995 52.009 54.000 0.006 0.000 0.971 34 D CB 0.684 41.492 40.800 0.013 0.000 1.137 34 D HN 0.217 nan 8.370 nan 0.000 0.475 35 P HA -0.092 nan 4.420 nan 0.000 0.243 35 P C -0.798 176.522 177.300 0.033 0.000 1.190 35 P CA 1.275 64.396 63.100 0.034 0.000 0.757 35 P CB -0.179 31.538 31.700 0.029 0.000 0.870 36 D N -4.750 115.664 120.400 0.024 0.000 4.570 36 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 36 D C 0.674 176.979 176.300 0.008 0.000 1.436 36 D CA 0.309 54.323 54.000 0.024 0.000 0.881 36 D CB -0.529 40.283 40.800 0.021 0.000 1.344 36 D HN 0.185 nan 8.370 nan 0.000 0.934 37 G N 1.487 110.280 108.800 -0.012 0.000 1.742 37 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.185 37 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.185 37 G C -0.534 174.318 174.900 -0.079 0.000 1.174 37 G CA -0.050 45.025 45.100 -0.040 0.000 1.276 37 G HN 0.730 nan 8.290 nan 0.000 0.424 38 N N 3.749 122.417 118.700 -0.053 0.000 2.151 38 N HA 0.357 5.097 4.740 -0.000 0.000 0.265 38 N C -2.213 173.254 175.510 -0.071 0.000 1.254 38 N CA 0.387 53.404 53.050 -0.055 0.000 0.823 38 N CB 0.635 39.107 38.487 -0.024 0.000 1.061 38 N HN 0.546 nan 8.380 nan 0.000 0.472 39 P HA 0.223 nan 4.420 nan 0.000 0.290 39 P C 0.247 177.519 177.300 -0.047 0.000 1.275 39 P CA -0.588 62.458 63.100 -0.090 0.000 0.841 39 P CB 1.571 33.201 31.700 -0.118 0.000 1.042 40 I N 0.731 121.268 120.570 -0.055 0.000 2.315 40 I HA 0.017 4.187 4.170 -0.000 0.000 0.233 40 I C 1.398 177.405 176.117 -0.185 0.000 1.067 40 I CA 1.517 62.754 61.300 -0.104 0.000 1.376 40 I CB -0.356 37.587 38.000 -0.095 0.000 1.143 40 I HN 0.478 nan 8.210 nan 0.000 0.421 41 T N -1.842 112.631 114.554 -0.135 0.000 2.838 41 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 41 T C -1.319 173.429 174.700 0.080 0.000 1.113 41 T CA -0.816 61.234 62.100 -0.084 0.000 1.008 41 T CB 2.383 71.111 68.868 -0.234 0.000 1.259 41 T HN 0.438 nan 8.240 nan 0.000 0.520 42 W N -0.414 120.817 121.300 -0.115 0.000 3.038 42 W HA 0.822 5.482 4.660 0.000 0.000 0.347 42 W C -1.550 174.933 176.519 -0.061 0.000 1.219 42 W CA -1.191 56.108 57.345 -0.077 0.000 1.142 42 W CB 0.887 30.305 29.460 -0.070 0.000 1.484 42 W HN 0.973 nan 8.180 nan 0.000 0.586 43 S N 0.503 116.182 115.700 -0.036 0.000 2.567 43 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 43 S C -0.858 173.786 174.600 0.072 0.000 1.152 43 S CA 0.294 58.337 58.200 -0.261 0.000 0.835 43 S CB 1.267 64.346 63.200 -0.202 0.000 1.115 43 S HN 1.189 nan 8.310 nan 0.000 0.459 44 S N 1.490 117.191 115.700 0.003 0.000 2.815 44 S HA 0.670 5.140 4.470 -0.000 0.000 0.296 44 S C 1.200 175.834 174.600 0.056 0.000 1.224 44 S CA -0.078 58.199 58.200 0.129 0.000 0.938 44 S CB 0.270 63.661 63.200 0.318 0.000 1.285 44 S HN 1.307 nan 8.310 nan 0.000 0.549 45 G N 1.007 109.865 108.800 0.097 0.000 2.771 45 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 45 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 45 G C 1.488 176.424 174.900 0.059 0.000 1.331 45 G CA 1.091 46.244 45.100 0.089 0.000 0.812 45 G HN 1.460 nan 8.290 nan 0.000 0.628 46 G N -0.211 108.635 108.800 0.076 0.000 2.462 46 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 46 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 46 G C 1.711 176.601 174.900 -0.017 0.000 1.121 46 G CA 1.119 46.248 45.100 0.047 0.000 0.758 46 G HN 0.386 nan 8.290 nan 0.000 0.559 47 V N 0.647 120.534 119.914 -0.045 0.000 2.613 47 V HA -0.163 3.957 4.120 -0.000 0.000 0.259 47 V C 2.076 178.062 176.094 -0.181 0.000 1.099 47 V CA 1.582 63.772 62.300 -0.183 0.000 1.115 47 V CB -0.286 31.332 31.823 -0.341 0.000 0.686 47 V HN 0.512 nan 8.190 nan 0.000 0.481 48 I N -2.037 118.444 120.570 -0.148 0.000 4.310 48 I HA 0.455 4.625 4.170 -0.000 0.000 0.328 48 I C 1.156 177.158 176.117 -0.192 0.000 1.406 48 I CA 0.639 61.826 61.300 -0.188 0.000 1.174 48 I CB 0.917 38.774 38.000 -0.239 0.000 1.279 48 I HN 0.391 nan 8.210 nan 0.000 0.471 49 G N 0.661 109.400 108.800 -0.102 0.000 2.680 49 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 49 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 49 G C -0.060 174.893 174.900 0.088 0.000 1.460 49 G CA -0.665 44.408 45.100 -0.045 0.000 1.275 49 G HN 0.145 nan 8.290 nan 0.000 0.506 50 Y N 2.977 123.287 120.300 0.017 0.000 2.354 50 Y HA -0.199 4.351 4.550 0.000 0.000 0.415 50 Y C 2.014 177.932 175.900 0.029 0.000 1.106 50 Y CA 1.022 59.140 58.100 0.030 0.000 1.488 50 Y CB -0.157 38.324 38.460 0.036 0.000 1.185 50 Y HN 0.495 nan 8.280 nan 0.000 0.407 51 K N 2.539 123.048 120.400 0.182 0.000 2.262 51 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 51 K C 1.624 178.272 176.600 0.081 0.000 1.058 51 K CA 0.554 56.909 56.287 0.113 0.000 0.974 51 K CB 0.144 32.696 32.500 0.087 0.000 0.910 51 K HN 0.599 nan 8.250 nan 0.000 0.484 52 G N 1.094 109.929 108.800 0.058 0.000 2.466 52 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.279 52 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.279 52 G C 0.903 175.819 174.900 0.026 0.000 1.410 52 G CA 0.222 45.341 45.100 0.032 0.000 1.065 52 G HN 0.153 nan 8.290 nan 0.000 0.547 53 S N -0.364 115.343 115.700 0.012 0.000 2.413 53 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 53 S C 2.578 177.179 174.600 0.000 0.000 1.044 53 S CA 1.929 60.138 58.200 0.015 0.000 1.024 53 S CB -0.402 62.802 63.200 0.007 0.000 0.829 53 S HN 0.529 nan 8.310 nan 0.000 0.475 54 R N 2.195 122.663 120.500 -0.053 0.000 2.227 54 R HA -0.231 4.109 4.340 -0.000 0.000 0.259 54 R C 2.109 178.406 176.300 -0.005 0.000 1.139 54 R CA 2.080 58.094 56.100 -0.142 0.000 0.969 54 R CB -1.631 28.457 30.300 -0.353 0.000 0.903 54 R HN 0.793 nan 8.270 nan 0.000 0.452 55 K N -0.068 120.382 120.400 0.083 0.000 2.374 55 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 55 K C 1.896 178.549 176.600 0.087 0.000 1.044 55 K CA 1.864 58.225 56.287 0.124 0.000 0.933 55 K CB -0.578 31.987 32.500 0.108 0.000 0.745 55 K HN 0.396 nan 8.250 nan 0.000 0.474 56 G N 1.220 110.055 108.800 0.058 0.000 2.539 56 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 56 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 56 G C 0.571 175.497 174.900 0.042 0.000 1.141 56 G CA 0.318 45.442 45.100 0.040 0.000 0.806 56 G HN 0.431 nan 8.290 nan 0.000 0.533 57 T N 1.829 116.416 114.554 0.056 0.000 2.848 57 T HA 0.053 4.403 4.350 -0.000 0.000 0.340 57 T C -0.326 174.433 174.700 0.098 0.000 1.091 57 T CA -0.099 62.047 62.100 0.077 0.000 1.123 57 T CB 1.258 70.191 68.868 0.108 0.000 1.042 57 T HN 0.041 nan 8.240 nan 0.000 0.544 58 P HA -0.093 nan 4.420 nan 0.000 0.218 58 P C 1.270 178.654 177.300 0.140 0.000 1.152 58 P CA 0.946 64.100 63.100 0.091 0.000 0.826 58 P CB -0.232 31.514 31.700 0.078 0.000 0.790 59 Y N 2.130 122.468 120.300 0.063 0.000 2.102 59 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 59 Y C 2.581 178.541 175.900 0.100 0.000 1.178 59 Y CA 1.786 59.938 58.100 0.087 0.000 1.146 59 Y CB -1.357 37.181 38.460 0.131 0.000 0.968 59 Y HN -0.040 nan 8.280 nan 0.000 0.504 60 A N 0.399 123.277 122.820 0.097 0.000 1.877 60 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 60 A C 2.517 180.060 177.584 -0.068 0.000 1.186 60 A CA 2.192 54.227 52.037 -0.002 0.000 0.620 60 A CB -1.600 17.521 19.000 0.203 0.000 0.822 60 A HN 0.647 nan 8.150 nan 0.000 0.443 61 A N -0.843 121.973 122.820 -0.006 0.000 1.917 61 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 61 A C 2.136 179.689 177.584 -0.052 0.000 1.182 61 A CA 1.901 53.928 52.037 -0.017 0.000 0.633 61 A CB -0.594 18.407 19.000 0.002 0.000 0.819 61 A HN 0.693 nan 8.150 nan 0.000 0.448 62 Q N -0.604 119.151 119.800 -0.074 0.000 1.856 62 Q HA -0.125 4.215 4.340 -0.000 0.000 0.228 62 Q C 2.170 178.070 176.000 -0.168 0.000 0.987 62 Q CA 1.523 57.268 55.803 -0.097 0.000 0.873 62 Q CB -0.439 28.251 28.738 -0.080 0.000 0.928 62 Q HN 0.661 nan 8.270 nan 0.000 0.425 63 L N 0.487 121.519 121.223 -0.317 0.000 2.058 63 L HA -0.371 3.969 4.340 -0.000 0.000 0.226 63 L C 2.533 179.275 176.870 -0.212 0.000 1.089 63 L CA 1.580 56.226 54.840 -0.323 0.000 0.799 63 L CB -1.051 40.711 42.059 -0.495 0.000 0.900 63 L HN 0.361 nan 8.230 nan 0.000 0.442 64 A N -0.057 122.655 122.820 -0.180 0.000 1.837 64 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 64 A C 2.537 180.062 177.584 -0.097 0.000 1.210 64 A CA 2.493 54.455 52.037 -0.125 0.000 0.632 64 A CB -1.182 17.777 19.000 -0.069 0.000 0.843 64 A HN 0.457 nan 8.150 nan 0.000 0.448 65 A N -0.841 121.941 122.820 -0.063 0.000 1.917 65 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 65 A C 2.266 179.817 177.584 -0.055 0.000 1.182 65 A CA 1.713 53.727 52.037 -0.039 0.000 0.633 65 A CB -0.699 18.290 19.000 -0.018 0.000 0.819 65 A HN 0.575 nan 8.150 nan 0.000 0.448 66 L N -0.152 121.026 121.223 -0.075 0.000 1.955 66 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 66 L C 2.596 179.415 176.870 -0.084 0.000 1.072 66 L CA 2.358 57.154 54.840 -0.073 0.000 0.755 66 L CB -0.535 41.471 42.059 -0.088 0.000 0.888 66 L HN 0.642 nan 8.230 nan 0.000 0.432 67 D N -0.093 120.239 120.400 -0.114 0.000 2.228 67 D HA -0.238 4.402 4.640 -0.000 0.000 0.203 67 D C 1.838 178.063 176.300 -0.125 0.000 0.988 67 D CA 1.350 55.275 54.000 -0.125 0.000 0.864 67 D CB 0.248 40.951 40.800 -0.161 0.000 0.928 67 D HN 0.437 nan 8.370 nan 0.000 0.469 68 A N 0.808 123.559 122.820 -0.116 0.000 1.978 68 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 68 A C 2.475 180.014 177.584 -0.076 0.000 1.170 68 A CA 2.134 54.107 52.037 -0.106 0.000 0.636 68 A CB -0.667 18.294 19.000 -0.065 0.000 0.810 68 A HN 0.399 nan 8.150 nan 0.000 0.448 69 A N -0.412 122.374 122.820 -0.056 0.000 1.854 69 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 69 A C 2.034 179.598 177.584 -0.033 0.000 1.192 69 A CA 1.982 53.999 52.037 -0.033 0.000 0.611 69 A CB -0.433 18.553 19.000 -0.023 0.000 0.832 69 A HN 0.379 nan 8.150 nan 0.000 0.442 70 K N 0.413 120.785 120.400 -0.046 0.000 2.015 70 K HA -0.200 4.120 4.320 -0.000 0.000 0.220 70 K C 1.967 178.546 176.600 -0.034 0.000 1.055 70 K CA 2.289 58.552 56.287 -0.039 0.000 0.951 70 K CB -0.320 32.146 32.500 -0.056 0.000 0.725 70 K HN 0.504 nan 8.250 nan 0.000 0.449 71 K N -0.492 119.865 120.400 -0.071 0.000 2.059 71 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 71 K C 2.150 178.712 176.600 -0.064 0.000 1.050 71 K CA 1.642 57.874 56.287 -0.092 0.000 0.927 71 K CB -0.286 32.111 32.500 -0.172 0.000 0.714 71 K HN 0.255 nan 8.250 nan 0.000 0.447 72 A N 1.237 124.025 122.820 -0.054 0.000 1.854 72 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 72 A C 2.186 179.816 177.584 0.077 0.000 1.192 72 A CA 1.304 53.338 52.037 -0.005 0.000 0.611 72 A CB -0.409 18.584 19.000 -0.013 0.000 0.832 72 A HN 0.139 nan 8.150 nan 0.000 0.442 73 M N -0.372 119.255 119.600 0.045 0.000 2.065 73 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 73 M C 2.457 178.796 176.300 0.065 0.000 1.069 73 M CA 1.724 57.053 55.300 0.048 0.000 1.110 73 M CB -0.631 31.982 32.600 0.023 0.000 1.328 73 M HN 0.459 nan 8.290 nan 0.000 0.405 74 A N -1.380 121.478 122.820 0.064 0.000 2.225 74 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 74 A C 1.676 179.327 177.584 0.111 0.000 1.164 74 A CA 1.010 53.085 52.037 0.064 0.000 0.710 74 A CB -0.872 18.157 19.000 0.049 0.000 0.780 74 A HN 0.595 nan 8.150 nan 0.000 0.473 75 Y N 0.043 120.334 120.300 -0.014 0.000 2.466 75 Y HA 0.355 4.905 4.550 0.000 0.000 0.272 75 Y C 1.153 177.049 175.900 -0.007 0.000 1.169 75 Y CA 0.172 58.265 58.100 -0.011 0.000 1.285 75 Y CB 0.021 38.475 38.460 -0.011 0.000 1.078 75 Y HN 0.449 nan 8.280 nan 0.000 0.523 76 G N 1.881 110.726 108.800 0.076 0.000 2.956 76 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.263 76 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.263 76 G C -0.749 174.191 174.900 0.066 0.000 1.090 76 G CA -0.114 45.002 45.100 0.027 0.000 1.185 76 G HN 0.094 nan 8.290 nan 0.000 0.566 77 M N -0.355 119.282 119.600 0.062 0.000 2.575 77 M HA 0.556 5.036 4.480 -0.000 0.000 0.284 77 M C 0.504 176.826 176.300 0.036 0.000 1.253 77 M CA -0.501 54.833 55.300 0.057 0.000 0.861 77 M CB 2.144 34.784 32.600 0.067 0.000 1.733 77 M HN 0.538 nan 8.290 nan 0.000 0.462 78 Q N 0.010 119.829 119.800 0.032 0.000 1.962 78 Q HA 0.139 4.479 4.340 -0.000 0.000 0.152 78 Q C -0.302 175.712 176.000 0.023 0.000 0.582 78 Q CA -0.075 55.742 55.803 0.024 0.000 0.862 78 Q CB 0.730 29.479 28.738 0.019 0.000 1.048 78 Q HN 0.796 nan 8.270 nan 0.000 0.288 79 S N 1.126 116.841 115.700 0.025 0.000 2.422 79 S HA 0.705 5.175 4.470 -0.000 0.000 0.308 79 S C -0.397 174.222 174.600 0.032 0.000 1.097 79 S CA -0.525 57.690 58.200 0.025 0.000 1.099 79 S CB 1.502 64.715 63.200 0.022 0.000 0.976 79 S HN 0.081 nan 8.310 nan 0.000 0.471 80 V N 2.678 122.613 119.914 0.034 0.000 2.735 80 V HA 0.449 4.569 4.120 -0.000 0.000 0.310 80 V C -0.627 175.495 176.094 0.047 0.000 1.061 80 V CA -0.830 61.497 62.300 0.045 0.000 0.913 80 V CB 2.110 33.962 31.823 0.049 0.000 1.005 80 V HN 0.906 nan 8.190 nan 0.000 0.428 81 D N 1.736 122.171 120.400 0.060 0.000 2.210 81 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 81 D C -0.609 175.731 176.300 0.067 0.000 1.078 81 D CA 0.050 54.082 54.000 0.054 0.000 0.875 81 D CB 1.814 42.647 40.800 0.056 0.000 1.175 81 D HN 0.310 nan 8.370 nan 0.000 0.440 82 V N 4.197 124.132 119.914 0.035 0.000 2.532 82 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 82 V C 0.144 176.209 176.094 -0.049 0.000 1.041 82 V CA -0.639 61.675 62.300 0.023 0.000 0.926 82 V CB 1.540 33.373 31.823 0.017 0.000 0.992 82 V HN 0.486 nan 8.190 nan 0.000 0.457 83 I N 4.814 125.310 120.570 -0.123 0.000 2.468 83 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 83 I C -0.593 175.402 176.117 -0.205 0.000 1.039 83 I CA -0.742 60.376 61.300 -0.304 0.000 1.074 83 I CB 2.074 39.551 38.000 -0.871 0.000 1.228 83 I HN 0.519 nan 8.210 nan 0.000 0.436 84 V N 3.900 123.742 119.914 -0.121 0.000 2.547 84 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 84 V C -0.419 175.652 176.094 -0.039 0.000 1.040 84 V CA -0.593 61.675 62.300 -0.052 0.000 0.913 84 V CB 1.781 33.585 31.823 -0.032 0.000 0.992 84 V HN 0.753 nan 8.190 nan 0.000 0.449 85 R N 2.603 123.109 120.500 0.010 0.000 2.522 85 R HA 0.660 5.000 4.340 -0.000 0.000 0.283 85 R C 0.018 176.334 176.300 0.027 0.000 1.074 85 R CA -0.356 55.770 56.100 0.045 0.000 0.925 85 R CB 2.014 32.377 30.300 0.104 0.000 1.205 85 R HN 1.737 nan 8.270 nan 0.000 0.436 86 G N 2.057 110.859 108.800 0.003 0.000 2.756 86 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 86 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 86 G C -0.125 174.700 174.900 -0.125 0.000 1.128 86 G CA -0.411 44.657 45.100 -0.054 0.000 1.145 86 G HN 0.517 nan 8.290 nan 0.000 0.545 87 T N 0.453 114.972 114.554 -0.059 0.000 2.849 87 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 87 T C 1.246 175.818 174.700 -0.212 0.000 1.010 87 T CA 1.643 63.696 62.100 -0.078 0.000 1.161 87 T CB 1.118 69.988 68.868 0.003 0.000 0.989 87 T HN 1.929 nan 8.240 nan 0.000 0.523 88 G N 1.028 109.644 108.800 -0.307 0.000 2.364 88 G HA2 0.540 4.500 3.960 -0.000 0.000 0.286 88 G HA3 0.540 4.500 3.960 -0.000 0.000 0.286 88 G C -0.759 173.952 174.900 -0.316 0.000 1.241 88 G CA -0.386 44.351 45.100 -0.606 0.000 0.887 88 G HN 0.860 nan 8.290 nan 0.000 0.484 89 A N -0.107 122.521 122.820 -0.319 0.000 2.572 89 A HA 0.475 4.795 4.320 -0.000 0.000 0.256 89 A C 1.812 179.345 177.584 -0.085 0.000 1.041 89 A CA 1.792 53.761 52.037 -0.113 0.000 0.790 89 A CB -0.954 18.006 19.000 -0.066 0.000 0.947 89 A HN 2.733 nan 8.150 nan 0.000 0.518 90 G N 2.738 111.517 108.800 -0.035 0.000 2.467 90 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.302 90 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.302 90 G C 1.253 176.133 174.900 -0.033 0.000 0.930 90 G CA 0.849 45.940 45.100 -0.015 0.000 1.008 90 G HN 1.196 nan 8.290 nan 0.000 0.512 91 R N 0.535 120.998 120.500 -0.062 0.000 2.081 91 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 91 R C 2.035 178.317 176.300 -0.029 0.000 1.131 91 R CA 2.169 58.232 56.100 -0.062 0.000 0.960 91 R CB -0.500 29.748 30.300 -0.088 0.000 0.856 91 R HN 0.457 nan 8.270 nan 0.000 0.436 92 E N 1.016 121.203 120.200 -0.021 0.000 2.097 92 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 92 E C 2.058 178.658 176.600 0.001 0.000 1.000 92 E CA 1.724 58.120 56.400 -0.007 0.000 0.804 92 E CB -0.176 29.523 29.700 -0.002 0.000 0.740 92 E HN 0.359 nan 8.360 nan 0.000 0.454 93 Q N 0.125 119.928 119.800 0.005 0.000 2.077 93 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 93 Q C 2.222 178.226 176.000 0.006 0.000 0.989 93 Q CA 1.743 57.554 55.803 0.013 0.000 0.853 93 Q CB -0.883 27.869 28.738 0.024 0.000 0.907 93 Q HN 0.431 nan 8.270 nan 0.000 0.418 94 A N 0.965 123.786 122.820 0.001 0.000 1.881 94 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 94 A C 2.139 179.726 177.584 0.006 0.000 1.215 94 A CA 2.279 54.318 52.037 0.002 0.000 0.648 94 A CB -0.902 18.103 19.000 0.008 0.000 0.832 94 A HN 0.320 nan 8.150 nan 0.000 0.455 95 I N -0.900 119.674 120.570 0.006 0.000 2.142 95 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 95 I C 2.435 178.557 176.117 0.007 0.000 1.078 95 I CA 1.868 63.172 61.300 0.008 0.000 1.343 95 I CB -0.645 37.358 38.000 0.004 0.000 1.046 95 I HN 0.362 nan 8.210 nan 0.000 0.405 96 R N 0.958 121.463 120.500 0.007 0.000 2.204 96 R HA -0.241 4.099 4.340 -0.000 0.000 0.253 96 R C 2.040 178.346 176.300 0.010 0.000 1.172 96 R CA 1.736 57.842 56.100 0.010 0.000 0.994 96 R CB -0.355 29.953 30.300 0.015 0.000 0.874 96 R HN 0.476 nan 8.270 nan 0.000 0.462 97 A N 0.091 122.914 122.820 0.006 0.000 1.850 97 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 97 A C 2.082 179.667 177.584 0.001 0.000 1.208 97 A CA 0.956 52.993 52.037 0.000 0.000 0.609 97 A CB -0.511 18.482 19.000 -0.012 0.000 0.860 97 A HN 0.298 nan 8.150 nan 0.000 0.448 98 L N -0.012 121.214 121.223 0.004 0.000 2.137 98 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 98 L C 2.796 179.671 176.870 0.009 0.000 1.085 98 L CA 1.296 56.140 54.840 0.007 0.000 0.760 98 L CB -0.844 41.223 42.059 0.015 0.000 0.893 98 L HN 0.417 nan 8.230 nan 0.000 0.434 99 Q N 0.122 119.927 119.800 0.009 0.000 2.045 99 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 99 Q C 2.083 178.088 176.000 0.008 0.000 0.991 99 Q CA 2.087 57.895 55.803 0.009 0.000 0.851 99 Q CB -0.510 28.234 28.738 0.009 0.000 0.911 99 Q HN 0.631 nan 8.270 nan 0.000 0.418 100 A N 0.688 123.512 122.820 0.007 0.000 3.325 100 A HA 0.078 4.398 4.320 -0.000 0.000 0.187 100 A C 1.757 179.343 177.584 0.004 0.000 1.800 100 A CA 2.243 54.284 52.037 0.006 0.000 0.766 100 A CB -0.880 18.124 19.000 0.007 0.000 1.206 100 A HN 0.511 nan 8.150 nan 0.000 0.449 101 S N -2.130 113.570 115.700 0.000 0.000 4.077 101 S HA -0.237 4.233 4.470 -0.000 0.000 0.529 101 S C 1.950 176.549 174.600 -0.001 0.000 1.462 101 S CA 3.013 61.211 58.200 -0.004 0.000 3.796 101 S CB -1.780 61.417 63.200 -0.005 0.000 1.681 101 S HN 2.629 nan 8.310 nan 0.000 0.458 102 G N 0.928 109.730 108.800 0.003 0.000 3.743 102 G HA2 0.203 4.163 3.960 -0.000 0.000 0.220 102 G HA3 0.203 4.163 3.960 -0.000 0.000 0.220 102 G C -0.085 174.820 174.900 0.008 0.000 0.914 102 G CA -0.064 45.039 45.100 0.005 0.000 0.851 102 G HN 0.844 nan 8.290 nan 0.000 0.573 103 L N 1.824 123.052 121.223 0.010 0.000 2.397 103 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 103 L C 0.851 177.730 176.870 0.014 0.000 1.148 103 L CA -0.399 54.449 54.840 0.014 0.000 0.825 103 L CB 1.355 43.424 42.059 0.017 0.000 1.117 103 L HN 0.244 nan 8.230 nan 0.000 0.456 104 Q N 2.773 122.583 119.800 0.016 0.000 2.324 104 Q HA 0.174 4.514 4.340 -0.000 0.000 0.257 104 Q C -0.653 175.357 176.000 0.018 0.000 1.080 104 Q CA -0.671 55.141 55.803 0.015 0.000 0.907 104 Q CB 0.852 29.599 28.738 0.015 0.000 1.274 104 Q HN 0.545 nan 8.270 nan 0.000 0.434 105 V N 3.395 123.319 119.914 0.017 0.000 2.359 105 V HA 0.044 4.164 4.120 -0.000 0.000 0.248 105 V C 1.024 177.128 176.094 0.017 0.000 1.091 105 V CA -0.239 62.072 62.300 0.018 0.000 1.103 105 V CB -0.211 31.622 31.823 0.015 0.000 1.176 105 V HN 0.781 nan 8.190 nan 0.000 0.488 106 K N 2.676 123.088 120.400 0.021 0.000 1.972 106 K HA -0.091 4.229 4.320 -0.000 0.000 0.227 106 K C 0.836 177.445 176.600 0.015 0.000 1.046 106 K CA 1.885 58.183 56.287 0.019 0.000 1.013 106 K CB -0.131 32.384 32.500 0.024 0.000 0.741 106 K HN 0.724 nan 8.250 nan 0.000 0.446 107 S N -0.614 115.095 115.700 0.015 0.000 2.715 107 S HA 0.563 5.033 4.470 -0.000 0.000 0.307 107 S C -0.329 174.273 174.600 0.003 0.000 1.119 107 S CA -0.802 57.403 58.200 0.008 0.000 0.937 107 S CB 1.862 65.066 63.200 0.007 0.000 1.150 107 S HN 0.190 nan 8.310 nan 0.000 0.521 108 I N 2.242 122.810 120.570 -0.004 0.000 2.560 108 I HA 0.276 4.446 4.170 -0.000 0.000 0.278 108 I C -0.989 175.115 176.117 -0.021 0.000 1.089 108 I CA -0.676 60.617 61.300 -0.012 0.000 1.086 108 I CB 1.343 39.339 38.000 -0.007 0.000 1.202 108 I HN 0.383 nan 8.210 nan 0.000 0.471 109 V N 1.174 121.065 119.914 -0.037 0.000 2.483 109 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 109 V C -0.383 175.676 176.094 -0.057 0.000 1.035 109 V CA -0.484 61.790 62.300 -0.043 0.000 0.896 109 V CB 2.337 34.130 31.823 -0.049 0.000 0.986 109 V HN 0.592 nan 8.190 nan 0.000 0.447 110 D N 2.507 122.884 120.400 -0.039 0.000 2.233 110 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 110 D C -0.537 175.743 176.300 -0.034 0.000 1.074 110 D CA 0.012 53.990 54.000 -0.036 0.000 0.838 110 D CB 2.215 43.004 40.800 -0.017 0.000 1.124 110 D HN 0.867 nan 8.370 nan 0.000 0.475 111 D N 1.885 122.259 120.400 -0.044 0.000 2.527 111 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 111 D C -0.413 175.885 176.300 -0.002 0.000 1.217 111 D CA -0.109 53.872 54.000 -0.031 0.000 0.819 111 D CB 0.478 41.238 40.800 -0.067 0.000 1.061 111 D HN 0.236 nan 8.370 nan 0.000 0.515 112 T N 3.841 118.400 114.554 0.009 0.000 2.718 112 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 112 T C -2.262 172.466 174.700 0.046 0.000 1.014 112 T CA -0.259 61.863 62.100 0.036 0.000 1.172 112 T CB 0.636 69.528 68.868 0.039 0.000 1.007 112 T HN 0.205 nan 8.240 nan 0.000 0.500 113 P HA 0.320 nan 4.420 nan 0.000 0.282 113 P C -0.840 176.504 177.300 0.072 0.000 1.274 113 P CA -0.369 62.763 63.100 0.053 0.000 0.770 113 P CB 0.981 32.706 31.700 0.043 0.000 0.867 114 V N 6.409 126.379 119.914 0.093 0.000 2.409 114 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 114 V C -2.387 173.807 176.094 0.167 0.000 1.020 114 V CA -2.465 59.909 62.300 0.124 0.000 0.848 114 V CB 1.543 33.443 31.823 0.127 0.000 0.990 114 V HN 0.447 nan 8.190 nan 0.000 0.430 115 P HA 0.329 nan 4.420 nan 0.000 0.271 115 P C -0.804 176.658 177.300 0.268 0.000 1.216 115 P CA -0.167 62.998 63.100 0.108 0.000 0.776 115 P CB 0.270 32.012 31.700 0.070 0.000 0.881 116 H N 2.593 121.672 119.070 0.016 0.000 2.768 116 H HA 0.156 4.712 4.556 -0.000 0.000 0.228 116 H C -0.146 175.190 175.328 0.014 0.000 1.812 116 H CA -0.389 55.667 56.048 0.014 0.000 1.273 116 H CB -1.592 28.177 29.762 0.011 0.000 1.631 116 H HN 0.335 nan 8.280 nan 0.000 0.526 117 N N 0.268 119.049 118.700 0.134 0.000 2.385 117 N HA -0.138 4.602 4.740 -0.000 0.000 0.290 117 N C 0.770 176.316 175.510 0.059 0.000 1.440 117 N CA 0.992 54.088 53.050 0.077 0.000 0.633 117 N CB -0.681 37.840 38.487 0.058 0.000 0.927 117 N HN 0.701 nan 8.380 nan 0.000 0.496 118 G N 0.181 109.009 108.800 0.046 0.000 2.474 118 G HA2 0.172 4.132 3.960 -0.000 0.000 0.182 118 G HA3 0.172 4.132 3.960 -0.000 0.000 0.182 118 G C 0.076 174.988 174.900 0.021 0.000 1.702 118 G CA 0.255 45.372 45.100 0.028 0.000 0.708 118 G HN 0.615 nan 8.290 nan 0.000 0.753 119 C N 1.643 120.953 119.300 0.016 0.000 2.601 119 C HA 0.608 5.068 4.460 -0.000 0.000 0.409 119 C C 1.066 176.065 174.990 0.014 0.000 1.293 119 C CA -0.600 58.424 59.018 0.010 0.000 2.101 119 C CB 0.341 28.080 27.740 -0.000 0.000 2.639 119 C HN 0.561 nan 8.230 nan 0.000 0.592 120 R N 4.400 124.906 120.500 0.011 0.000 2.538 120 R HA 0.146 4.486 4.340 -0.000 0.000 0.282 120 R C -1.704 174.606 176.300 0.015 0.000 1.009 120 R CA -0.155 55.954 56.100 0.015 0.000 1.063 120 R CB 0.282 30.588 30.300 0.010 0.000 0.945 120 R HN 0.570 nan 8.270 nan 0.000 0.414 121 P HA 0.129 nan 4.420 nan 0.000 0.279 121 P C -1.095 176.224 177.300 0.032 0.000 1.282 121 P CA -0.360 62.768 63.100 0.046 0.000 0.788 121 P CB 0.657 32.420 31.700 0.105 0.000 1.139 122 K N 0.199 120.611 120.400 0.019 0.000 2.154 122 K HA 0.098 4.418 4.320 -0.000 0.000 0.264 122 K C 1.426 178.085 176.600 0.098 0.000 1.008 122 K CA -0.492 55.802 56.287 0.012 0.000 0.937 122 K CB 0.920 33.366 32.500 -0.091 0.000 1.002 122 K HN 0.378 nan 8.250 nan 0.000 0.469 123 K N 2.011 122.451 120.400 0.067 0.000 2.044 123 K HA -0.326 3.994 4.320 -0.000 0.000 0.224 123 K C 1.882 178.550 176.600 0.114 0.000 1.056 123 K CA 1.876 58.205 56.287 0.071 0.000 0.962 123 K CB -0.003 32.526 32.500 0.049 0.000 0.730 123 K HN 0.351 nan 8.250 nan 0.000 0.453 124 K N -0.098 120.404 120.400 0.170 0.000 2.127 124 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 124 K C 1.905 178.653 176.600 0.247 0.000 1.047 124 K CA 1.744 58.166 56.287 0.225 0.000 0.927 124 K CB -0.202 32.505 32.500 0.345 0.000 0.716 124 K HN 0.216 nan 8.250 nan 0.000 0.450 125 F N 0.107 120.042 119.950 -0.024 0.000 2.746 125 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 125 F C 2.304 178.093 175.800 -0.018 0.000 1.113 125 F CA -0.046 57.938 58.000 -0.027 0.000 1.367 125 F CB -0.214 38.775 39.000 -0.018 0.000 1.111 125 F HN -0.025 nan 8.300 nan 0.000 0.590 126 R N 0.874 121.472 120.500 0.164 0.000 2.082 126 R HA -0.107 4.233 4.340 -0.000 0.000 0.218 126 R C 1.663 177.988 176.300 0.042 0.000 1.171 126 R CA 1.019 57.170 56.100 0.087 0.000 0.914 126 R CB -0.292 30.049 30.300 0.067 0.000 0.806 126 R HN -0.168 nan 8.270 nan 0.000 0.453 127 K N -1.292 119.125 120.400 0.029 0.000 3.428 127 K HA -0.271 4.049 4.320 -0.000 0.000 0.297 127 K C 1.177 177.779 176.600 0.004 0.000 1.160 127 K CA 1.596 57.888 56.287 0.008 0.000 1.012 127 K CB -1.341 31.152 32.500 -0.012 0.000 1.369 127 K HN 0.526 nan 8.250 nan 0.000 0.405 128 A N 0.579 123.405 122.820 0.009 0.000 2.070 128 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 128 A C 0.737 178.326 177.584 0.008 0.000 1.159 128 A CA 1.716 53.758 52.037 0.007 0.000 0.656 128 A CB -0.110 18.898 19.000 0.013 0.000 0.800 128 A HN 0.556 nan 8.150 nan 0.000 0.453 129 S N 0.000 115.707 115.700 0.012 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.206 58.200 0.011 0.000 1.107 129 S CB 0.000 63.204 63.200 0.006 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517