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 3i48_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWDVYA AAYYYVYNDF SDHYPIKAYS K 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.281 176.300 -0.032 0.000 2.045 7 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 7 D CB 0.000 40.803 40.800 0.005 0.000 0.688 8 T N 0.977 115.523 114.554 -0.013 0.000 3.040 8 T HA 0.156 4.511 4.350 0.008 0.000 0.266 8 T C -0.442 174.278 174.700 0.032 0.000 1.005 8 T CA 0.402 62.486 62.100 -0.028 0.000 0.906 8 T CB -0.137 68.727 68.868 -0.007 0.000 1.082 8 T HN 0.267 nan 8.240 nan 0.000 0.531 9 D N 1.286 121.724 120.400 0.065 0.000 2.399 9 D HA 0.274 4.919 4.640 0.008 0.000 0.241 9 D C -0.096 176.263 176.300 0.098 0.000 1.133 9 D CA -0.097 53.989 54.000 0.143 0.000 0.890 9 D CB 0.494 41.405 40.800 0.185 0.000 1.201 9 D HN 0.293 nan 8.370 nan 0.000 0.432 10 L N 1.162 122.451 121.223 0.111 0.000 2.333 10 L HA 0.460 4.805 4.340 0.008 0.000 0.269 10 L C 0.335 177.196 176.870 -0.016 0.000 1.010 10 L CA -1.264 53.560 54.840 -0.027 0.000 0.818 10 L CB 1.780 43.694 42.059 -0.242 0.000 1.306 10 L HN 0.391 nan 8.230 nan 0.000 0.430 11 K N 2.427 122.835 120.400 0.013 0.000 2.213 11 K HA 0.680 5.005 4.320 0.008 0.000 0.270 11 K C -1.359 175.225 176.600 -0.027 0.000 1.002 11 K CA -0.536 55.779 56.287 0.046 0.000 0.868 11 K CB 1.552 34.098 32.500 0.075 0.000 1.093 11 K HN 0.234 nan 8.250 nan 0.000 0.454 12 L N 1.665 122.851 121.223 -0.061 0.000 2.333 12 L HA 0.600 4.945 4.340 0.008 0.000 0.263 12 L C -0.673 176.153 176.870 -0.074 0.000 1.014 12 L CA -1.046 53.719 54.840 -0.126 0.000 0.820 12 L CB 1.757 43.670 42.059 -0.243 0.000 1.352 12 L HN 0.227 nan 8.230 nan 0.000 0.421 13 V N -0.085 119.752 119.914 -0.128 0.000 2.769 13 V HA 0.736 4.861 4.120 0.008 0.000 0.312 13 V C -0.670 175.332 176.094 -0.153 0.000 1.061 13 V CA -0.449 61.794 62.300 -0.095 0.000 0.931 13 V CB 2.222 34.010 31.823 -0.057 0.000 1.010 13 V HN 0.761 nan 8.190 nan 0.000 0.433 14 S N 2.855 118.500 115.700 -0.092 0.000 2.521 14 S HA 0.652 5.127 4.470 0.008 0.000 0.295 14 S C -1.254 173.363 174.600 0.028 0.000 1.098 14 S CA -0.443 57.707 58.200 -0.083 0.000 0.999 14 S CB 0.828 63.996 63.200 -0.055 0.000 1.034 14 S HN 0.919 nan 8.310 nan 0.000 0.483 15 H N 3.658 122.671 119.070 -0.095 0.000 2.966 15 H HA 0.287 4.849 4.556 0.010 0.000 0.347 15 H C -1.022 174.284 175.328 -0.037 0.000 1.048 15 H CA -0.762 55.275 56.048 -0.019 0.000 1.295 15 H CB 0.980 30.809 29.762 0.113 0.000 1.744 15 H HN 0.621 nan 8.280 nan 0.000 0.513 16 N N 4.372 122.980 118.700 -0.154 0.000 2.405 16 N HA -0.024 4.721 4.740 0.008 0.000 0.260 16 N C 0.873 176.075 175.510 -0.513 0.000 1.152 16 N CA 0.135 52.929 53.050 -0.427 0.000 0.948 16 N CB 1.129 39.129 38.487 -0.812 0.000 1.111 16 N HN 0.507 nan 8.380 nan 0.000 0.485 17 V N 2.574 122.244 119.914 -0.408 0.000 3.649 17 V HA 0.166 4.291 4.120 0.008 0.000 0.275 17 V C 0.505 176.514 176.094 -0.142 0.000 1.281 17 V CA -0.241 61.836 62.300 -0.372 0.000 1.143 17 V CB -1.750 29.917 31.823 -0.259 0.000 0.892 17 V HN 0.679 nan 8.190 nan 0.000 0.441 18 Y N 0.980 121.100 120.300 -0.300 0.000 3.168 18 Y HA -0.225 4.330 4.550 0.009 0.000 0.207 18 Y C 0.528 176.307 175.900 -0.202 0.000 1.280 18 Y CA 0.222 58.182 58.100 -0.232 0.000 1.235 18 Y CB -1.227 37.086 38.460 -0.245 0.000 1.370 18 Y HN 0.383 nan 8.280 nan 0.000 0.537 19 M N 2.702 122.160 119.600 -0.236 0.000 3.512 19 M HA 0.248 4.733 4.480 0.008 0.000 0.231 19 M C 0.093 176.329 176.300 -0.107 0.000 1.345 19 M CA -0.068 55.104 55.300 -0.212 0.000 1.504 19 M CB -0.811 31.647 32.600 -0.236 0.000 1.074 19 M HN 0.233 nan 8.290 nan 0.000 0.615 20 L N 0.469 121.566 121.223 -0.209 0.000 2.482 20 L HA 0.054 4.399 4.340 0.008 0.000 0.273 20 L C 1.310 178.252 176.870 0.121 0.000 1.228 20 L CA -0.071 54.738 54.840 -0.053 0.000 0.827 20 L CB 0.176 41.987 42.059 -0.412 0.000 1.099 20 L HN 0.481 nan 8.230 nan 0.000 0.494 21 S N 0.373 116.206 115.700 0.223 0.000 2.626 21 S HA -0.067 4.408 4.470 0.008 0.000 0.303 21 S C 1.313 176.047 174.600 0.224 0.000 1.256 21 S CA -0.020 58.300 58.200 0.200 0.000 1.069 21 S CB 0.365 63.661 63.200 0.160 0.000 0.807 21 S HN 0.794 nan 8.310 nan 0.000 0.500 22 T N 2.697 117.351 114.554 0.168 0.000 3.118 22 T HA 0.019 4.374 4.350 0.008 0.000 0.260 22 T C 1.518 176.295 174.700 0.128 0.000 1.139 22 T CA 0.787 62.995 62.100 0.180 0.000 1.085 22 T CB -0.146 68.848 68.868 0.211 0.000 0.934 22 T HN 0.429 nan 8.240 nan 0.000 0.518 23 V N 0.842 120.810 119.914 0.090 0.000 2.331 23 V HA 0.056 4.181 4.120 0.008 0.000 0.242 23 V C 2.455 178.535 176.094 -0.024 0.000 1.034 23 V CA 0.897 63.219 62.300 0.036 0.000 1.027 23 V CB -0.533 31.305 31.823 0.025 0.000 0.667 23 V HN 0.324 nan 8.190 nan 0.000 0.457 24 L N -1.112 120.064 121.223 -0.078 0.000 2.109 24 L HA -0.026 4.319 4.340 0.008 0.000 0.207 24 L C 0.657 177.209 176.870 -0.531 0.000 1.086 24 L CA 1.585 56.217 54.840 -0.347 0.000 0.760 24 L CB -0.586 41.187 42.059 -0.477 0.000 0.910 24 L HN 0.398 nan 8.230 nan 0.000 0.437 25 Y N -1.777 118.584 120.300 0.101 0.000 2.658 25 Y HA 0.322 4.877 4.550 0.009 0.000 0.362 25 Y C -1.707 174.281 175.900 0.147 0.000 1.017 25 Y CA -2.118 56.077 58.100 0.159 0.000 1.134 25 Y CB 0.216 38.830 38.460 0.256 0.000 1.144 25 Y HN 0.019 nan 8.280 nan 0.000 0.655 26 P HA -0.084 nan 4.420 nan 0.000 0.225 26 P C 0.076 177.466 177.300 0.150 0.000 1.148 26 P CA 1.375 64.561 63.100 0.143 0.000 0.779 26 P CB 0.386 32.138 31.700 0.086 0.000 0.780 27 N N -1.861 116.909 118.700 0.116 0.000 2.598 27 N HA 0.090 4.835 4.740 0.008 0.000 0.309 27 N C -0.459 175.030 175.510 -0.035 0.000 1.645 27 N CA -0.115 52.962 53.050 0.044 0.000 0.936 27 N CB -0.107 38.370 38.487 -0.017 0.000 1.323 27 N HN 0.247 nan 8.380 nan 0.000 0.497 28 W N 0.074 121.466 121.300 0.154 0.000 2.966 28 W HA 0.241 4.906 4.660 0.008 0.000 0.406 28 W C 1.180 177.765 176.519 0.110 0.000 1.027 28 W CA -0.450 56.980 57.345 0.141 0.000 1.930 28 W CB 0.697 30.191 29.460 0.055 0.000 1.144 28 W HN 0.318 nan 8.180 nan 0.000 0.626 29 G N 1.319 110.310 108.800 0.319 0.000 2.225 29 G HA2 -0.436 3.529 3.960 0.008 0.000 0.267 29 G HA3 -0.436 3.529 3.960 0.008 0.000 0.267 29 G C 0.834 175.676 174.900 -0.096 0.000 1.024 29 G CA 0.810 45.929 45.100 0.032 0.000 0.784 29 G HN 0.337 nan 8.290 nan 0.000 0.507 30 Q N -1.125 118.705 119.800 0.050 0.000 2.045 30 Q HA -0.132 4.213 4.340 0.008 0.000 0.206 30 Q C 2.162 178.077 176.000 -0.142 0.000 0.991 30 Q CA 2.406 58.171 55.803 -0.062 0.000 0.851 30 Q CB -0.337 28.369 28.738 -0.052 0.000 0.911 30 Q HN 0.754 nan 8.270 nan 0.000 0.418 31 Y N 0.599 120.867 120.300 -0.053 0.000 2.181 31 Y HA -0.180 4.375 4.550 0.009 0.000 0.288 31 Y C 2.104 177.954 175.900 -0.083 0.000 1.146 31 Y CA 1.213 59.282 58.100 -0.053 0.000 1.164 31 Y CB -0.003 38.447 38.460 -0.016 0.000 0.982 31 Y HN 0.021 nan 8.280 nan 0.000 0.515 32 K N -0.039 120.378 120.400 0.029 0.000 2.063 32 K HA -0.192 4.133 4.320 0.008 0.000 0.208 32 K C 2.119 178.598 176.600 -0.200 0.000 1.048 32 K CA 1.528 57.765 56.287 -0.083 0.000 0.928 32 K CB -0.196 32.216 32.500 -0.146 0.000 0.713 32 K HN 0.311 nan 8.250 nan 0.000 0.442 33 R N 0.119 120.424 120.500 -0.326 0.000 2.115 33 R HA -0.019 4.326 4.340 0.008 0.000 0.226 33 R C 2.353 178.599 176.300 -0.089 0.000 1.100 33 R CA 0.874 56.819 56.100 -0.259 0.000 0.980 33 R CB -0.233 29.884 30.300 -0.304 0.000 0.875 33 R HN 0.166 nan 8.270 nan 0.000 0.445 34 A N 1.736 124.477 122.820 -0.131 0.000 1.908 34 A HA -0.216 4.109 4.320 0.008 0.000 0.218 34 A C 1.490 179.038 177.584 -0.059 0.000 1.181 34 A CA 1.885 53.843 52.037 -0.133 0.000 0.627 34 A CB -0.362 18.512 19.000 -0.212 0.000 0.818 34 A HN 0.150 nan 8.150 nan 0.000 0.445 35 D N -0.009 120.379 120.400 -0.021 0.000 2.117 35 D HA -0.089 4.556 4.640 0.008 0.000 0.198 35 D C 1.971 178.304 176.300 0.056 0.000 0.982 35 D CA 1.052 55.063 54.000 0.019 0.000 0.828 35 D CB -0.373 40.450 40.800 0.039 0.000 0.967 35 D HN 0.458 nan 8.370 nan 0.000 0.464 36 L N 0.374 121.649 121.223 0.086 0.000 2.056 36 L HA -0.101 4.244 4.340 0.008 0.000 0.207 36 L C 2.501 179.558 176.870 0.311 0.000 1.078 36 L CA 0.614 55.588 54.840 0.223 0.000 0.749 36 L CB -0.306 41.898 42.059 0.241 0.000 0.901 36 L HN 0.009 nan 8.230 nan 0.000 0.433 37 I N 0.062 120.763 120.570 0.219 0.000 2.208 37 I HA -0.235 3.940 4.170 0.008 0.000 0.245 37 I C 2.598 178.654 176.117 -0.101 0.000 1.097 37 I CA 1.554 62.847 61.300 -0.011 0.000 1.363 37 I CB -0.841 37.179 38.000 0.034 0.000 1.051 37 I HN 0.288 nan 8.210 nan 0.000 0.413 38 G N -0.221 108.560 108.800 -0.032 0.000 2.448 38 G HA2 -0.229 3.736 3.960 0.008 0.000 0.219 38 G HA3 -0.229 3.736 3.960 0.008 0.000 0.219 38 G C 1.508 176.392 174.900 -0.027 0.000 1.127 38 G CA 0.410 45.490 45.100 -0.034 0.000 0.766 38 G HN 0.451 nan 8.290 nan 0.000 0.552 39 Q N 0.321 120.130 119.800 0.016 0.000 2.319 39 Q HA 0.159 4.504 4.340 0.008 0.000 0.202 39 Q C 1.272 177.300 176.000 0.046 0.000 0.896 39 Q CA -0.017 55.811 55.803 0.042 0.000 0.942 39 Q CB 0.530 29.319 28.738 0.086 0.000 1.083 39 Q HN 0.513 nan 8.270 nan 0.000 0.510 40 S N -1.199 114.489 115.700 -0.021 0.000 2.608 40 S HA 0.193 4.668 4.470 0.008 0.000 0.261 40 S C 0.964 175.516 174.600 -0.080 0.000 1.314 40 S CA -0.529 57.658 58.200 -0.022 0.000 0.992 40 S CB 1.584 64.563 63.200 -0.368 0.000 0.935 40 S HN 0.005 nan 8.310 nan 0.000 0.564 41 S N 0.419 116.128 115.700 0.015 0.000 2.406 41 S HA 0.007 4.482 4.470 0.008 0.000 0.224 41 S C 1.580 176.145 174.600 -0.059 0.000 1.030 41 S CA 0.910 59.108 58.200 -0.004 0.000 0.958 41 S CB -0.715 62.522 63.200 0.060 0.000 0.811 41 S HN 0.889 nan 8.310 nan 0.000 0.489 42 Y N 0.843 121.099 120.300 -0.072 0.000 2.333 42 Y HA 0.108 4.662 4.550 0.007 0.000 0.290 42 Y C 1.822 177.668 175.900 -0.089 0.000 1.144 42 Y CA 0.497 58.543 58.100 -0.090 0.000 1.228 42 Y CB -0.535 37.844 38.460 -0.136 0.000 0.985 42 Y HN 0.168 nan 8.280 nan 0.000 0.542 43 I N 0.590 120.548 120.570 -1.020 0.000 2.928 43 I HA -0.005 4.170 4.170 0.008 0.000 0.266 43 I C 0.578 176.595 176.117 -0.168 0.000 1.234 43 I CA 0.381 61.265 61.300 -0.694 0.000 1.483 43 I CB -0.328 37.248 38.000 -0.706 0.000 1.097 43 I HN 0.088 nan 8.210 nan 0.000 0.455 44 K N 0.971 121.297 120.400 -0.123 0.000 2.087 44 K HA 0.273 4.598 4.320 0.008 0.000 0.255 44 K C 0.301 176.913 176.600 0.019 0.000 0.988 44 K CA -0.480 55.804 56.287 -0.005 0.000 0.915 44 K CB 0.602 33.069 32.500 -0.055 0.000 1.043 44 K HN 0.004 nan 8.250 nan 0.000 0.457 45 N N 0.889 119.586 118.700 -0.004 0.000 2.829 45 N HA -0.169 4.576 4.740 0.008 0.000 0.250 45 N C -0.973 174.560 175.510 0.038 0.000 1.090 45 N CA 0.724 53.763 53.050 -0.018 0.000 0.781 45 N CB -1.303 37.168 38.487 -0.027 0.000 1.124 45 N HN 0.647 nan 8.380 nan 0.000 0.559 46 N N 0.511 119.295 118.700 0.140 0.000 2.518 46 N HA 0.260 5.005 4.740 0.008 0.000 0.284 46 N C 0.747 176.399 175.510 0.237 0.000 1.230 46 N CA -0.437 52.707 53.050 0.156 0.000 0.941 46 N CB 0.904 39.459 38.487 0.113 0.000 1.219 46 N HN -0.101 nan 8.380 nan 0.000 0.560 47 D N -0.160 120.355 120.400 0.192 0.000 2.216 47 D HA 0.087 4.732 4.640 0.008 0.000 0.208 47 D C 0.134 176.583 176.300 0.249 0.000 0.960 47 D CA 1.135 55.290 54.000 0.258 0.000 0.861 47 D CB 0.699 41.644 40.800 0.241 0.000 0.985 47 D HN 0.100 nan 8.370 nan 0.000 0.493 48 V N 0.874 120.823 119.914 0.059 0.000 2.851 48 V HA 0.346 4.471 4.120 0.008 0.000 0.307 48 V C -0.607 175.313 176.094 -0.289 0.000 1.129 48 V CA -0.852 61.391 62.300 -0.096 0.000 0.932 48 V CB 3.091 34.850 31.823 -0.106 0.000 1.024 48 V HN -0.263 nan 8.190 nan 0.000 0.426 49 V N 5.131 124.755 119.914 -0.482 0.000 2.588 49 V HA 0.563 4.688 4.120 0.008 0.000 0.304 49 V C -0.465 175.258 176.094 -0.619 0.000 1.042 49 V CA -0.470 61.445 62.300 -0.641 0.000 0.877 49 V CB 2.014 33.239 31.823 -0.996 0.000 0.996 49 V HN 0.705 nan 8.190 nan 0.000 0.425 50 I N 4.727 124.996 120.570 -0.500 0.000 2.336 50 I HA 0.488 4.663 4.170 0.008 0.000 0.292 50 I C -0.887 174.978 176.117 -0.419 0.000 0.991 50 I CA -0.135 60.965 61.300 -0.333 0.000 1.227 50 I CB 1.209 39.122 38.000 -0.146 0.000 1.366 50 I HN 0.398 nan 8.210 nan 0.000 0.466 51 F N 4.459 124.365 119.950 -0.074 0.000 2.492 51 F HA 0.506 5.038 4.527 0.009 0.000 0.327 51 F C 0.273 175.987 175.800 -0.143 0.000 1.079 51 F CA -0.689 57.245 58.000 -0.110 0.000 0.967 51 F CB 1.267 40.191 39.000 -0.127 0.000 1.169 51 F HN 0.386 nan 8.300 nan 0.000 0.472 52 N N 0.480 119.167 118.700 -0.021 0.000 2.321 52 N HA 0.282 5.027 4.740 0.008 0.000 0.290 52 N C -0.739 174.533 175.510 -0.397 0.000 1.212 52 N CA -0.767 52.149 53.050 -0.223 0.000 0.767 52 N CB 1.747 39.986 38.487 -0.412 0.000 1.494 52 N HN 0.625 nan 8.380 nan 0.000 0.479 53 E N -0.717 119.106 120.200 -0.628 0.000 2.586 53 E HA -0.228 4.127 4.350 0.008 0.000 0.259 53 E C -0.748 175.323 176.600 -0.882 0.000 1.107 53 E CA 0.427 56.157 56.400 -1.116 0.000 0.754 53 E CB -1.169 28.212 29.700 -0.531 0.000 1.335 53 E HN 0.597 nan 8.360 nan 0.000 0.411 54 A N 0.378 122.804 122.820 -0.657 0.000 3.091 54 A HA 0.364 4.689 4.320 0.008 0.000 0.264 54 A C 0.594 178.004 177.584 -0.290 0.000 1.673 54 A CA -0.198 51.596 52.037 -0.405 0.000 1.362 54 A CB -0.479 18.349 19.000 -0.286 0.000 1.137 54 A HN 0.227 nan 8.150 nan 0.000 0.617 55 F N 0.083 119.991 119.950 -0.070 0.000 2.188 55 F HA 0.071 4.603 4.527 0.009 0.000 0.289 55 F C 1.142 176.921 175.800 -0.035 0.000 1.082 55 F CA 0.135 58.115 58.000 -0.034 0.000 1.282 55 F CB -0.591 38.395 39.000 -0.024 0.000 1.060 55 F HN 0.484 nan 8.300 nan 0.000 0.493 56 D N 0.645 121.126 120.400 0.134 0.000 2.434 56 D HA -0.018 4.627 4.640 0.008 0.000 0.252 56 D C 1.082 177.382 176.300 0.001 0.000 1.185 56 D CA 0.216 54.251 54.000 0.058 0.000 0.886 56 D CB 0.386 41.187 40.800 0.002 0.000 1.148 56 D HN -0.072 nan 8.370 nan 0.000 0.483 57 N N 2.848 121.568 118.700 0.033 0.000 2.084 57 N HA -0.093 4.652 4.740 0.008 0.000 0.190 57 N C 1.880 177.380 175.510 -0.017 0.000 1.030 57 N CA 1.266 54.326 53.050 0.016 0.000 0.849 57 N CB -0.448 38.065 38.487 0.043 0.000 1.012 57 N HN 0.597 nan 8.380 nan 0.000 0.423 58 G N 0.251 109.062 108.800 0.018 0.000 2.404 58 G HA2 -0.111 3.854 3.960 0.008 0.000 0.215 58 G HA3 -0.111 3.854 3.960 0.008 0.000 0.215 58 G C 1.613 176.407 174.900 -0.176 0.000 1.174 58 G CA 1.090 46.227 45.100 0.061 0.000 0.780 58 G HN 0.452 nan 8.290 nan 0.000 0.537 59 A N 0.634 123.176 122.820 -0.463 0.000 1.930 59 A HA 0.082 4.407 4.320 0.008 0.000 0.217 59 A C 2.688 180.008 177.584 -0.440 0.000 1.175 59 A CA 2.150 53.694 52.037 -0.821 0.000 0.627 59 A CB -0.482 18.076 19.000 -0.736 0.000 0.815 59 A HN 0.298 nan 8.150 nan 0.000 0.443 60 S N 0.235 115.757 115.700 -0.296 0.000 2.368 60 S HA -0.121 4.354 4.470 0.008 0.000 0.224 60 S C 1.536 175.995 174.600 -0.236 0.000 1.029 60 S CA 1.334 59.370 58.200 -0.273 0.000 0.988 60 S CB -0.372 62.707 63.200 -0.202 0.000 0.838 60 S HN 0.590 nan 8.310 nan 0.000 0.462 61 D N 1.111 121.417 120.400 -0.157 0.000 2.178 61 D HA -0.051 4.594 4.640 0.008 0.000 0.202 61 D C 1.921 178.156 176.300 -0.108 0.000 0.974 61 D CA 0.903 54.839 54.000 -0.107 0.000 0.841 61 D CB -0.188 40.582 40.800 -0.051 0.000 0.953 61 D HN 0.158 nan 8.370 nan 0.000 0.478 62 K N 0.859 121.182 120.400 -0.128 0.000 2.025 62 K HA -0.087 4.238 4.320 0.008 0.000 0.207 62 K C 1.915 178.437 176.600 -0.131 0.000 1.049 62 K CA 0.528 56.759 56.287 -0.093 0.000 0.933 62 K CB -0.726 31.729 32.500 -0.076 0.000 0.714 62 K HN 0.072 nan 8.250 nan 0.000 0.438 63 L N 0.789 121.881 121.223 -0.218 0.000 1.990 63 L HA -0.120 4.225 4.340 0.008 0.000 0.213 63 L C 1.999 178.729 176.870 -0.233 0.000 1.072 63 L CA 1.782 56.463 54.840 -0.264 0.000 0.755 63 L CB -0.666 41.131 42.059 -0.437 0.000 0.889 63 L HN 0.293 nan 8.230 nan 0.000 0.432 64 L N -1.221 119.860 121.223 -0.237 0.000 2.083 64 L HA -0.200 4.145 4.340 0.008 0.000 0.209 64 L C 2.704 179.540 176.870 -0.057 0.000 1.083 64 L CA 1.501 56.259 54.840 -0.136 0.000 0.752 64 L CB -0.693 41.296 42.059 -0.117 0.000 0.899 64 L HN 0.404 nan 8.230 nan 0.000 0.433 65 S N 0.037 115.698 115.700 -0.065 0.000 2.383 65 S HA -0.145 4.330 4.470 0.008 0.000 0.227 65 S C 1.761 176.345 174.600 -0.026 0.000 1.026 65 S CA 1.264 59.440 58.200 -0.039 0.000 0.981 65 S CB -0.196 62.983 63.200 -0.034 0.000 0.818 65 S HN 0.435 nan 8.310 nan 0.000 0.472 66 N N 1.142 119.822 118.700 -0.034 0.000 2.364 66 N HA -0.063 4.682 4.740 0.008 0.000 0.183 66 N C 1.362 176.877 175.510 0.009 0.000 1.022 66 N CA 1.447 54.486 53.050 -0.018 0.000 0.883 66 N CB -0.151 38.318 38.487 -0.031 0.000 0.965 66 N HN 0.578 nan 8.380 nan 0.000 0.438 67 V N -2.967 116.973 119.914 0.043 0.000 3.427 67 V HA 0.316 4.441 4.120 0.008 0.000 0.305 67 V C 1.648 177.834 176.094 0.153 0.000 1.412 67 V CA -0.125 62.262 62.300 0.144 0.000 1.086 67 V CB 0.026 31.997 31.823 0.247 0.000 0.964 67 V HN -0.100 nan 8.190 nan 0.000 0.439 68 K N 1.206 121.635 120.400 0.048 0.000 2.148 68 K HA -0.068 4.257 4.320 0.008 0.000 0.204 68 K C 2.182 178.744 176.600 -0.064 0.000 1.050 68 K CA 1.416 57.703 56.287 0.000 0.000 0.942 68 K CB -0.056 32.423 32.500 -0.035 0.000 0.724 68 K HN 0.524 nan 8.250 nan 0.000 0.446 69 K N 0.754 121.110 120.400 -0.072 0.000 2.057 69 K HA -0.212 4.113 4.320 0.008 0.000 0.207 69 K C 1.914 178.403 176.600 -0.185 0.000 1.049 69 K CA 1.782 57.999 56.287 -0.117 0.000 0.931 69 K CB 0.052 32.496 32.500 -0.093 0.000 0.714 69 K HN 0.190 nan 8.250 nan 0.000 0.440 70 E N -0.954 119.108 120.200 -0.230 0.000 2.112 70 E HA -0.098 4.257 4.350 0.008 0.000 0.190 70 E C -0.342 175.840 176.600 -0.696 0.000 0.979 70 E CA 0.617 56.718 56.400 -0.497 0.000 0.814 70 E CB 0.283 29.589 29.700 -0.657 0.000 0.762 70 E HN 0.234 nan 8.360 nan 0.000 0.460 71 Y N -0.259 119.984 120.300 -0.095 0.000 2.837 71 Y HA 0.289 4.843 4.550 0.007 0.000 0.356 71 Y C -2.073 173.754 175.900 -0.123 0.000 1.035 71 Y CA -2.490 55.564 58.100 -0.078 0.000 1.165 71 Y CB 1.305 39.745 38.460 -0.035 0.000 1.147 71 Y HN 0.113 nan 8.280 nan 0.000 0.628 72 P HA -0.087 nan 4.420 nan 0.000 0.229 72 P C -0.655 176.375 177.300 -0.451 0.000 1.160 72 P CA 1.094 63.965 63.100 -0.380 0.000 0.777 72 P CB 0.130 31.442 31.700 -0.646 0.000 0.814 73 Y N 0.567 120.874 120.300 0.012 0.000 2.385 73 Y HA 0.428 4.983 4.550 0.008 0.000 0.341 73 Y C 0.819 176.720 175.900 0.002 0.000 0.965 73 Y CA -0.394 57.705 58.100 -0.002 0.000 1.180 73 Y CB 0.788 39.250 38.460 0.003 0.000 1.139 73 Y HN -0.106 nan 8.280 nan 0.000 0.502 74 Q N 1.399 121.247 119.800 0.080 0.000 2.397 74 Q HA 0.448 4.793 4.340 0.008 0.000 0.275 74 Q C -0.488 175.480 176.000 -0.054 0.000 1.090 74 Q CA -1.155 54.664 55.803 0.026 0.000 0.809 74 Q CB 2.634 31.376 28.738 0.007 0.000 1.362 74 Q HN 0.715 nan 8.270 nan 0.000 0.431 75 T N -1.340 113.169 114.554 -0.074 0.000 2.882 75 T HA 0.490 4.845 4.350 0.008 0.000 0.287 75 T C -2.254 172.277 174.700 -0.283 0.000 1.014 75 T CA -1.502 60.444 62.100 -0.256 0.000 1.049 75 T CB 0.572 69.374 68.868 -0.109 0.000 1.001 75 T HN 0.187 nan 8.240 nan 0.000 0.525 76 P HA 0.246 nan 4.420 nan 0.000 0.272 76 P C -0.636 176.720 177.300 0.094 0.000 1.254 76 P CA -0.684 62.260 63.100 -0.261 0.000 0.795 76 P CB 0.210 31.663 31.700 -0.413 0.000 1.022 77 V N 1.812 121.830 119.914 0.173 0.000 2.488 77 V HA 0.014 4.139 4.120 0.008 0.000 0.277 77 V C 0.693 177.005 176.094 0.363 0.000 1.046 77 V CA -0.560 61.878 62.300 0.230 0.000 0.986 77 V CB 0.390 32.282 31.823 0.116 0.000 0.989 77 V HN 0.408 nan 8.190 nan 0.000 0.475 78 L N 5.949 127.363 121.223 0.318 0.000 2.747 78 L HA 0.232 4.577 4.340 0.008 0.000 0.286 78 L C 1.246 178.192 176.870 0.127 0.000 1.216 78 L CA 1.958 56.874 54.840 0.127 0.000 0.930 78 L CB -0.536 41.524 42.059 0.002 0.000 1.216 78 L HN 1.064 nan 8.230 nan 0.000 0.486 79 G N 3.318 112.188 108.800 0.118 0.000 2.176 79 G HA2 -0.347 3.618 3.960 0.008 0.000 0.253 79 G HA3 -0.347 3.618 3.960 0.008 0.000 0.253 79 G C 1.293 176.356 174.900 0.272 0.000 0.979 79 G CA 0.557 45.777 45.100 0.201 0.000 0.641 79 G HN 0.776 nan 8.290 nan 0.000 0.530 80 R N 0.849 121.514 120.500 0.275 0.000 2.062 80 R HA 0.240 4.585 4.340 0.008 0.000 0.229 80 R C 1.472 177.939 176.300 0.279 0.000 1.128 80 R CA 2.056 58.296 56.100 0.233 0.000 0.960 80 R CB -0.089 30.325 30.300 0.191 0.000 0.855 80 R HN 1.001 nan 8.270 nan 0.000 0.432 81 S N -2.735 113.166 115.700 0.335 0.000 2.661 81 S HA 0.115 4.590 4.470 0.008 0.000 0.268 81 S C -0.223 174.469 174.600 0.152 0.000 1.162 81 S CA -0.979 57.391 58.200 0.283 0.000 0.817 81 S CB 1.343 64.655 63.200 0.187 0.000 1.141 81 S HN 0.186 nan 8.310 nan 0.000 0.477 82 Q N 0.458 120.264 119.800 0.010 0.000 2.425 82 Q HA 0.266 4.611 4.340 0.008 0.000 0.204 82 Q C -0.055 176.046 176.000 0.168 0.000 0.933 82 Q CA 0.195 55.972 55.803 -0.044 0.000 0.939 82 Q CB 0.270 28.898 28.738 -0.185 0.000 1.044 82 Q HN 0.637 nan 8.270 nan 0.000 0.513 83 S N -0.161 115.617 115.700 0.129 0.000 2.564 83 S HA 0.329 4.804 4.470 0.008 0.000 0.278 83 S C 1.056 175.627 174.600 -0.048 0.000 1.333 83 S CA 0.424 58.656 58.200 0.053 0.000 1.048 83 S CB 1.076 64.290 63.200 0.023 0.000 0.900 83 S HN 0.594 nan 8.310 nan 0.000 0.505 84 G N 1.244 109.980 108.800 -0.105 0.000 2.179 84 G HA2 -0.233 3.732 3.960 0.008 0.000 0.260 84 G HA3 -0.233 3.732 3.960 0.008 0.000 0.260 84 G C -0.341 174.322 174.900 -0.396 0.000 0.977 84 G CA -0.202 44.735 45.100 -0.272 0.000 0.641 84 G HN 0.617 nan 8.290 nan 0.000 0.533 85 W N 0.202 121.494 121.300 -0.013 0.000 2.627 85 W HA 0.634 5.299 4.660 0.008 0.000 0.339 85 W C 0.866 177.390 176.519 0.009 0.000 1.058 85 W CA -0.750 56.592 57.345 -0.005 0.000 1.223 85 W CB 1.015 30.449 29.460 -0.043 0.000 1.389 85 W HN -0.092 nan 8.180 nan 0.000 0.541 86 D N 0.868 121.454 120.400 0.311 0.000 2.224 86 D HA -0.073 4.572 4.640 0.008 0.000 0.205 86 D C 0.277 176.687 176.300 0.184 0.000 0.965 86 D CA 1.407 55.532 54.000 0.209 0.000 0.852 86 D CB 0.552 41.474 40.800 0.204 0.000 0.947 86 D HN 0.239 nan 8.370 nan 0.000 0.494 87 K N -0.312 120.211 120.400 0.206 0.000 2.557 87 K HA 0.223 4.548 4.320 0.008 0.000 0.261 87 K C -1.704 174.880 176.600 -0.027 0.000 0.932 87 K CA -0.401 55.941 56.287 0.092 0.000 0.829 87 K CB 2.155 34.718 32.500 0.104 0.000 1.358 87 K HN -0.302 nan 8.250 nan 0.000 0.430 88 T N 2.981 117.457 114.554 -0.129 0.000 2.792 88 T HA 0.350 4.705 4.350 0.008 0.000 0.280 88 T C -1.038 173.529 174.700 -0.221 0.000 0.990 88 T CA -0.635 61.277 62.100 -0.314 0.000 0.960 88 T CB 1.149 69.747 68.868 -0.450 0.000 0.939 88 T HN 0.659 nan 8.240 nan 0.000 0.439 89 E N 1.724 121.765 120.200 -0.264 0.000 2.446 89 E HA 0.797 5.153 4.350 0.008 0.000 0.267 89 E C 0.304 176.654 176.600 -0.417 0.000 0.955 89 E CA -1.278 54.994 56.400 -0.213 0.000 0.842 89 E CB 1.018 30.688 29.700 -0.051 0.000 1.504 89 E HN 0.807 nan 8.360 nan 0.000 0.438 90 G N 0.197 108.723 108.800 -0.456 0.000 2.642 90 G HA2 -0.254 3.711 3.960 0.008 0.000 0.231 90 G HA3 -0.254 3.711 3.960 0.008 0.000 0.231 90 G C -0.155 174.584 174.900 -0.269 0.000 1.338 90 G CA -0.142 44.581 45.100 -0.627 0.000 0.883 90 G HN 0.519 nan 8.290 nan 0.000 0.570 91 S N 0.520 116.096 115.700 -0.206 0.000 3.324 91 S HA 0.312 4.787 4.470 0.008 0.000 0.229 91 S C 0.175 174.724 174.600 -0.085 0.000 1.417 91 S CA 0.089 58.230 58.200 -0.098 0.000 1.211 91 S CB -0.366 62.796 63.200 -0.063 0.000 1.157 91 S HN 0.731 nan 8.310 nan 0.000 0.491 92 Y N 2.567 122.758 120.300 -0.181 0.000 2.620 92 Y HA 0.219 4.774 4.550 0.008 0.000 0.330 92 Y C 0.400 176.242 175.900 -0.095 0.000 1.186 92 Y CA 0.212 58.218 58.100 -0.156 0.000 1.467 92 Y CB 0.329 38.683 38.460 -0.177 0.000 1.262 92 Y HN 0.242 nan 8.280 nan 0.000 0.550 93 S N 3.583 118.746 115.700 -0.896 0.000 2.502 93 S HA 0.366 4.841 4.470 0.008 0.000 0.304 93 S C 0.348 174.453 174.600 -0.825 0.000 1.097 93 S CA -0.340 57.477 58.200 -0.638 0.000 1.045 93 S CB 1.282 64.286 63.200 -0.326 0.000 1.019 93 S HN 0.830 nan 8.310 nan 0.000 0.481 94 S N 2.595 118.018 115.700 -0.462 0.000 2.428 94 S HA -0.064 4.411 4.470 0.008 0.000 0.230 94 S C 1.708 176.215 174.600 -0.155 0.000 1.014 94 S CA 1.328 59.392 58.200 -0.227 0.000 0.957 94 S CB -0.392 62.776 63.200 -0.053 0.000 0.784 94 S HN 0.946 nan 8.310 nan 0.000 0.499 95 T N 0.474 114.937 114.554 -0.152 0.000 3.107 95 T HA 0.262 4.617 4.350 0.008 0.000 0.249 95 T C 0.494 175.139 174.700 -0.091 0.000 1.096 95 T CA -0.241 61.803 62.100 -0.093 0.000 1.012 95 T CB -0.708 68.116 68.868 -0.073 0.000 0.977 95 T HN 0.247 nan 8.240 nan 0.000 0.527 96 V N -0.493 119.348 119.914 -0.123 0.000 2.546 96 V HA 0.826 4.952 4.120 0.008 0.000 0.284 96 V C 1.380 177.432 176.094 -0.070 0.000 1.050 96 V CA -0.618 61.623 62.300 -0.098 0.000 0.981 96 V CB 0.622 32.373 31.823 -0.118 0.000 0.990 96 V HN 0.226 nan 8.190 nan 0.000 0.474 97 A N 2.522 125.309 122.820 -0.054 0.000 2.206 97 A HA 0.221 4.546 4.320 0.008 0.000 0.211 97 A C 0.878 178.444 177.584 -0.029 0.000 1.158 97 A CA 0.758 52.774 52.037 -0.035 0.000 0.761 97 A CB -0.404 18.577 19.000 -0.032 0.000 0.801 97 A HN 0.984 nan 8.150 nan 0.000 0.473 98 E N 0.638 120.811 120.200 -0.046 0.000 2.246 98 E HA 0.412 4.767 4.350 0.008 0.000 0.266 98 E C -1.034 175.570 176.600 0.007 0.000 0.880 98 E CA -0.735 55.636 56.400 -0.047 0.000 0.762 98 E CB 1.287 30.891 29.700 -0.160 0.000 1.180 98 E HN 0.383 nan 8.360 nan 0.000 0.416 99 D N 1.770 122.233 120.400 0.105 0.000 2.414 99 D HA 0.246 4.891 4.640 0.008 0.000 0.259 99 D C 1.085 177.534 176.300 0.250 0.000 1.269 99 D CA -0.198 53.891 54.000 0.149 0.000 1.028 99 D CB 0.416 41.315 40.800 0.165 0.000 1.093 99 D HN 0.460 nan 8.370 nan 0.000 0.545 100 G N -2.785 106.142 108.800 0.211 0.000 2.777 100 G HA2 0.338 4.303 3.960 0.008 0.000 0.211 100 G HA3 0.338 4.303 3.960 0.008 0.000 0.211 100 G C 1.178 176.255 174.900 0.295 0.000 1.149 100 G CA 0.126 45.362 45.100 0.228 0.000 0.785 100 G HN 1.221 nan 8.290 nan 0.000 0.536 101 G N -1.150 107.763 108.800 0.189 0.000 2.148 101 G HA2 -0.235 3.730 3.960 0.008 0.000 0.254 101 G HA3 -0.235 3.730 3.960 0.008 0.000 0.254 101 G C 0.140 174.976 174.900 -0.107 0.000 0.981 101 G CA 0.320 45.333 45.100 -0.144 0.000 0.670 101 G HN 0.767 nan 8.290 nan 0.000 0.528 102 V N 0.414 120.348 119.914 0.034 0.000 2.435 102 V HA 0.868 4.993 4.120 0.008 0.000 0.290 102 V C 0.485 176.660 176.094 0.135 0.000 1.030 102 V CA 0.052 62.395 62.300 0.072 0.000 0.881 102 V CB 1.474 33.346 31.823 0.082 0.000 0.983 102 V HN 1.367 nan 8.190 nan 0.000 0.445 103 A N 5.456 128.375 122.820 0.165 0.000 2.539 103 A HA 0.925 5.250 4.320 0.008 0.000 0.296 103 A C -1.248 176.436 177.584 0.167 0.000 1.073 103 A CA -0.550 51.608 52.037 0.202 0.000 0.700 103 A CB 1.538 20.655 19.000 0.195 0.000 1.296 103 A HN 0.699 nan 8.150 nan 0.000 0.405 104 I N 1.490 122.133 120.570 0.121 0.000 2.465 104 I HA 0.568 4.743 4.170 0.008 0.000 0.291 104 I C -0.444 175.682 176.117 0.016 0.000 1.014 104 I CA -1.052 60.261 61.300 0.021 0.000 1.093 104 I CB 2.127 40.142 38.000 0.024 0.000 1.267 104 I HN 0.617 nan 8.210 nan 0.000 0.431 105 V N 2.052 121.924 119.914 -0.069 0.000 2.864 105 V HA 0.858 4.983 4.120 0.008 0.000 0.314 105 V C -0.538 175.545 176.094 -0.018 0.000 1.073 105 V CA -0.404 61.889 62.300 -0.012 0.000 0.956 105 V CB 1.866 33.700 31.823 0.018 0.000 1.023 105 V HN 0.743 nan 8.190 nan 0.000 0.435 106 S N 1.375 117.184 115.700 0.181 0.000 2.536 106 S HA 0.459 4.934 4.470 0.008 0.000 0.271 106 S C 0.256 175.085 174.600 0.382 0.000 1.134 106 S CA -0.374 57.985 58.200 0.266 0.000 0.897 106 S CB 2.185 65.499 63.200 0.190 0.000 1.094 106 S HN 1.065 nan 8.310 nan 0.000 0.473 107 K N 2.052 122.624 120.400 0.287 0.000 2.296 107 K HA 0.113 4.438 4.320 0.008 0.000 0.200 107 K C -0.690 175.829 176.600 -0.134 0.000 1.048 107 K CA 0.874 57.133 56.287 -0.046 0.000 0.966 107 K CB 0.056 32.373 32.500 -0.304 0.000 0.754 107 K HN 0.630 nan 8.250 nan 0.000 0.466 108 Y N 0.618 121.011 120.300 0.155 0.000 2.446 108 Y HA 0.329 4.884 4.550 0.008 0.000 0.338 108 Y C -2.262 173.352 175.900 -0.477 0.000 1.055 108 Y CA -3.210 54.847 58.100 -0.071 0.000 1.101 108 Y CB 1.056 39.469 38.460 -0.080 0.000 1.221 108 Y HN -0.068 nan 8.280 nan 0.000 0.460 109 P HA -0.001 nan 4.420 nan 0.000 0.262 109 P C -0.597 176.408 177.300 -0.491 0.000 1.182 109 P CA 0.623 62.990 63.100 -1.222 0.000 0.761 109 P CB 0.331 31.640 31.700 -0.652 0.000 0.795 110 I N 4.254 124.620 120.570 -0.341 0.000 2.325 110 I HA 0.112 4.287 4.170 0.008 0.000 0.291 110 I C 1.402 177.463 176.117 -0.093 0.000 1.019 110 I CA 0.022 61.246 61.300 -0.127 0.000 1.302 110 I CB 0.859 38.843 38.000 -0.027 0.000 1.401 110 I HN 0.326 nan 8.210 nan 0.000 0.485 111 K N 3.964 124.319 120.400 -0.075 0.000 2.356 111 K HA 0.147 4.472 4.320 0.008 0.000 0.195 111 K C 0.268 176.889 176.600 0.034 0.000 1.037 111 K CA 0.513 56.783 56.287 -0.028 0.000 1.014 111 K CB 0.443 32.925 32.500 -0.031 0.000 0.815 111 K HN 0.541 nan 8.250 nan 0.000 0.507 112 E N 0.981 121.213 120.200 0.054 0.000 2.354 112 E HA 0.131 4.486 4.350 0.008 0.000 0.283 112 E C -1.948 174.753 176.600 0.169 0.000 0.938 112 E CA -0.749 55.744 56.400 0.154 0.000 0.777 112 E CB 1.321 31.177 29.700 0.260 0.000 1.222 112 E HN -0.007 nan 8.360 nan 0.000 0.423 113 K N 4.220 124.778 120.400 0.263 0.000 2.535 113 K HA 0.599 4.924 4.320 0.008 0.000 0.250 113 K C -1.090 175.859 176.600 0.582 0.000 0.948 113 K CA -0.732 55.781 56.287 0.376 0.000 0.796 113 K CB 1.494 34.144 32.500 0.249 0.000 1.216 113 K HN 0.325 nan 8.250 nan 0.000 0.432 114 I N 2.613 123.531 120.570 0.580 0.000 2.582 114 I HA 0.203 4.378 4.170 0.008 0.000 0.292 114 I C -0.773 175.272 176.117 -0.119 0.000 1.066 114 I CA -0.958 60.532 61.300 0.317 0.000 1.053 114 I CB 2.528 40.767 38.000 0.398 0.000 1.241 114 I HN 0.708 nan 8.210 nan 0.000 0.421 115 Q N 5.237 124.632 119.800 -0.675 0.000 2.309 115 Q HA 0.505 4.850 4.340 0.008 0.000 0.264 115 Q C -1.089 174.469 176.000 -0.738 0.000 1.008 115 Q CA -0.766 54.434 55.803 -1.006 0.000 0.853 115 Q CB 2.640 30.304 28.738 -1.790 0.000 1.314 115 Q HN 0.589 nan 8.270 nan 0.000 0.448 116 H N 2.713 121.172 119.070 -1.018 0.000 2.970 116 H HA 0.323 4.885 4.556 0.009 0.000 0.315 116 H C -1.584 173.217 175.328 -0.879 0.000 0.992 116 H CA -0.569 54.868 56.048 -1.018 0.000 1.363 116 H CB 1.455 30.182 29.762 -1.725 0.000 1.532 116 H HN 0.585 nan 8.280 nan 0.000 0.514 117 V N 6.669 126.197 119.914 -0.643 0.000 2.488 117 V HA 0.041 4.166 4.120 0.008 0.000 0.277 117 V C 0.370 176.262 176.094 -0.336 0.000 1.046 117 V CA -0.275 61.772 62.300 -0.422 0.000 0.986 117 V CB -0.170 31.520 31.823 -0.221 0.000 0.989 117 V HN 0.473 nan 8.190 nan 0.000 0.475 118 F N 4.368 124.300 119.950 -0.030 0.000 2.607 118 F HA 0.115 4.647 4.527 0.008 0.000 0.374 118 F C 1.452 177.252 175.800 0.000 0.000 1.104 118 F CA -0.010 58.045 58.000 0.093 0.000 1.296 118 F CB 0.226 39.283 39.000 0.095 0.000 1.085 118 F HN 0.493 nan 8.300 nan 0.000 0.584 119 K N 0.657 121.215 120.400 0.263 0.000 2.243 119 K HA 0.050 4.375 4.320 0.008 0.000 0.201 119 K C 0.485 177.138 176.600 0.088 0.000 1.051 119 K CA 0.509 56.863 56.287 0.113 0.000 0.970 119 K CB 0.122 32.684 32.500 0.103 0.000 0.755 119 K HN 0.444 nan 8.250 nan 0.000 0.465 120 S N 0.191 115.948 115.700 0.095 0.000 2.554 120 S HA 0.577 5.052 4.470 0.008 0.000 0.278 120 S C 0.187 174.781 174.600 -0.010 0.000 1.242 120 S CA -0.514 57.692 58.200 0.010 0.000 1.051 120 S CB 1.748 64.921 63.200 -0.045 0.000 0.986 120 S HN 0.456 nan 8.310 nan 0.000 0.502 121 G N -0.126 108.652 108.800 -0.036 0.000 2.348 121 G HA2 0.397 4.362 3.960 0.008 0.000 0.296 121 G HA3 0.397 4.362 3.960 0.008 0.000 0.296 121 G C -1.782 173.062 174.900 -0.093 0.000 1.258 121 G CA -0.409 44.657 45.100 -0.057 0.000 0.868 121 G HN 0.827 nan 8.290 nan 0.000 0.488 122 c N 0.384 118.896 118.600 -0.146 0.000 2.379 122 c HA 0.724 5.299 4.570 0.008 0.000 0.323 122 c C 1.786 175.728 174.090 -0.247 0.000 1.262 122 c CA 0.615 56.784 56.329 -0.266 0.000 1.581 122 c CB 0.572 42.821 42.510 -0.435 0.000 2.221 122 c HN 1.396 nan 8.230 nan 0.000 0.497 123 G N 2.794 111.522 108.800 -0.119 0.000 2.534 123 G HA2 0.021 3.986 3.960 0.008 0.000 0.217 123 G HA3 0.021 3.986 3.960 0.008 0.000 0.217 123 G C 0.636 175.649 174.900 0.189 0.000 1.128 123 G CA 0.679 45.834 45.100 0.092 0.000 0.784 123 G HN 0.870 nan 8.290 nan 0.000 0.542 124 F N 0.239 120.174 119.950 -0.024 0.000 2.708 124 F HA 0.427 4.959 4.527 0.009 0.000 0.300 124 F C -0.216 175.578 175.800 -0.011 0.000 1.118 124 F CA -0.812 57.178 58.000 -0.016 0.000 1.307 124 F CB 0.342 39.336 39.000 -0.010 0.000 0.986 124 F HN 0.140 nan 8.300 nan 0.000 0.522 125 D N -1.203 119.098 120.400 -0.164 0.000 3.404 125 D HA 0.035 4.680 4.640 0.008 0.000 0.329 125 D C -0.182 176.053 176.300 -0.108 0.000 1.421 125 D CA -0.487 53.448 54.000 -0.108 0.000 0.742 125 D CB -1.217 39.511 40.800 -0.119 0.000 1.290 125 D HN 0.446 nan 8.370 nan 0.000 0.600 126 N N -0.462 118.192 118.700 -0.076 0.000 2.370 126 N HA -0.071 4.674 4.740 0.008 0.000 0.198 126 N C 0.280 175.755 175.510 -0.058 0.000 1.156 126 N CA -0.345 52.668 53.050 -0.062 0.000 0.839 126 N CB 0.240 38.701 38.487 -0.042 0.000 0.989 126 N HN -0.066 nan 8.380 nan 0.000 0.468 127 D N 0.659 121.021 120.400 -0.063 0.000 2.323 127 D HA 0.057 4.702 4.640 0.008 0.000 0.239 127 D C -0.726 175.521 176.300 -0.088 0.000 1.129 127 D CA 0.227 54.186 54.000 -0.069 0.000 0.865 127 D CB 0.179 40.944 40.800 -0.058 0.000 0.913 127 D HN 0.218 nan 8.370 nan 0.000 0.517 128 S N -0.332 115.317 115.700 -0.085 0.000 2.500 128 S HA 0.268 4.743 4.470 0.008 0.000 0.301 128 S C 0.268 174.841 174.600 -0.045 0.000 1.092 128 S CA -0.730 57.425 58.200 -0.076 0.000 1.030 128 S CB 0.785 63.929 63.200 -0.092 0.000 1.031 128 S HN -0.056 nan 8.310 nan 0.000 0.483 129 N N 3.183 121.863 118.700 -0.033 0.000 2.652 129 N HA 0.100 4.845 4.740 0.008 0.000 0.259 129 N C -0.187 175.304 175.510 -0.032 0.000 1.240 129 N CA 0.141 53.163 53.050 -0.047 0.000 0.951 129 N CB -0.146 38.312 38.487 -0.049 0.000 1.281 129 N HN 0.538 nan 8.380 nan 0.000 0.507 130 K N -0.220 120.188 120.400 0.014 0.000 2.440 130 K HA 0.271 4.596 4.320 0.008 0.000 0.270 130 K C 0.890 177.379 176.600 -0.185 0.000 0.980 130 K CA 0.374 56.677 56.287 0.026 0.000 0.953 130 K CB 0.446 33.014 32.500 0.113 0.000 0.925 130 K HN 0.346 nan 8.250 nan 0.000 0.497 131 G N 1.203 109.686 108.800 -0.528 0.000 2.404 131 G HA2 0.258 4.223 3.960 0.008 0.000 0.253 131 G HA3 0.258 4.223 3.960 0.008 0.000 0.253 131 G C -1.792 172.615 174.900 -0.821 0.000 1.253 131 G CA -0.593 43.625 45.100 -1.470 0.000 0.917 131 G HN 0.582 nan 8.290 nan 0.000 0.480 132 F N -1.187 118.376 119.950 -0.645 0.000 2.629 132 F HA 0.895 5.427 4.527 0.009 0.000 0.316 132 F C -0.960 174.693 175.800 -0.245 0.000 1.081 132 F CA -1.488 56.321 58.000 -0.318 0.000 0.954 132 F CB 2.020 40.872 39.000 -0.247 0.000 1.337 132 F HN 0.456 nan 8.300 nan 0.000 0.474 133 V N 2.318 122.328 119.914 0.161 0.000 2.531 133 V HA 0.348 4.473 4.120 0.008 0.000 0.301 133 V C -1.508 174.766 176.094 0.300 0.000 1.034 133 V CA -0.746 61.631 62.300 0.129 0.000 0.865 133 V CB 1.606 33.546 31.823 0.195 0.000 0.995 133 V HN 0.834 nan 8.190 nan 0.000 0.424 134 Y N 4.240 124.654 120.300 0.189 0.000 2.377 134 Y HA 0.755 5.310 4.550 0.009 0.000 0.339 134 Y C 0.164 176.226 175.900 0.270 0.000 1.011 134 Y CA -0.418 57.829 58.100 0.245 0.000 1.093 134 Y CB 1.953 40.597 38.460 0.307 0.000 1.201 134 Y HN 0.741 nan 8.280 nan 0.000 0.455 135 T N 3.491 117.669 114.554 -0.628 0.000 2.912 135 T HA 0.429 4.784 4.350 0.008 0.000 0.299 135 T C -1.384 172.857 174.700 -0.764 0.000 1.052 135 T CA -1.180 60.614 62.100 -0.510 0.000 0.996 135 T CB 1.813 70.581 68.868 -0.166 0.000 1.070 135 T HN 0.739 nan 8.240 nan 0.000 0.465 136 K N 2.674 122.785 120.400 -0.482 0.000 2.244 136 K HA 0.723 5.048 4.320 0.008 0.000 0.260 136 K C -1.281 175.180 176.600 -0.231 0.000 0.951 136 K CA -0.969 55.112 56.287 -0.344 0.000 0.826 136 K CB 1.026 33.469 32.500 -0.095 0.000 1.108 136 K HN 0.698 nan 8.250 nan 0.000 0.433 137 I N 2.518 122.940 120.570 -0.247 0.000 2.608 137 I HA 0.245 4.420 4.170 0.008 0.000 0.295 137 I C -0.665 175.350 176.117 -0.170 0.000 1.049 137 I CA -0.838 60.363 61.300 -0.164 0.000 1.063 137 I CB 2.228 40.163 38.000 -0.109 0.000 1.248 137 I HN 0.663 nan 8.210 nan 0.000 0.424 138 E N 6.273 126.388 120.200 -0.141 0.000 2.113 138 E HA 0.332 4.688 4.350 0.008 0.000 0.273 138 E C -1.137 175.362 176.600 -0.168 0.000 0.924 138 E CA -0.675 55.644 56.400 -0.135 0.000 0.764 138 E CB 1.402 31.043 29.700 -0.100 0.000 1.104 138 E HN 0.395 nan 8.360 nan 0.000 0.406 139 K N 4.050 124.295 120.400 -0.259 0.000 2.426 139 K HA 0.257 4.583 4.320 0.008 0.000 0.254 139 K C -0.722 175.727 176.600 -0.252 0.000 0.936 139 K CA -0.393 55.611 56.287 -0.471 0.000 0.801 139 K CB 0.615 32.679 32.500 -0.726 0.000 1.139 139 K HN 0.729 nan 8.250 nan 0.000 0.424 140 N N 2.940 121.541 118.700 -0.166 0.000 2.735 140 N HA -0.240 4.505 4.740 0.008 0.000 0.248 140 N C 0.447 175.925 175.510 -0.055 0.000 1.083 140 N CA 0.525 53.528 53.050 -0.078 0.000 0.703 140 N CB -0.884 37.554 38.487 -0.082 0.000 1.005 140 N HN 1.068 nan 8.380 nan 0.000 0.550 141 G N -1.209 107.561 108.800 -0.049 0.000 2.189 141 G HA2 -0.390 3.575 3.960 0.008 0.000 0.267 141 G HA3 -0.390 3.575 3.960 0.008 0.000 0.267 141 G C 0.143 175.020 174.900 -0.038 0.000 0.975 141 G CA 1.163 46.243 45.100 -0.034 0.000 0.644 141 G HN 0.459 nan 8.290 nan 0.000 0.537 142 K N -0.071 120.295 120.400 -0.057 0.000 2.258 142 K HA 0.474 4.799 4.320 0.008 0.000 0.236 142 K C -0.198 176.357 176.600 -0.074 0.000 1.008 142 K CA -0.738 55.521 56.287 -0.047 0.000 0.869 142 K CB 1.053 33.531 32.500 -0.037 0.000 1.171 142 K HN 0.263 nan 8.250 nan 0.000 0.447 143 N N -0.185 118.480 118.700 -0.058 0.000 2.417 143 N HA 0.487 5.232 4.740 0.008 0.000 0.300 143 N C -1.479 173.949 175.510 -0.137 0.000 1.102 143 N CA -0.672 52.302 53.050 -0.127 0.000 0.886 143 N CB 2.191 40.616 38.487 -0.104 0.000 1.203 143 N HN 0.110 nan 8.380 nan 0.000 0.496 144 V N 1.097 120.845 119.914 -0.277 0.000 3.147 144 V HA 0.457 4.582 4.120 0.008 0.000 0.306 144 V C -1.794 174.084 176.094 -0.361 0.000 1.209 144 V CA -0.510 61.708 62.300 -0.137 0.000 1.023 144 V CB 1.999 33.840 31.823 0.031 0.000 1.059 144 V HN 0.806 nan 8.190 nan 0.000 0.435 145 H N 2.714 121.845 119.070 0.101 0.000 2.600 145 H HA 0.809 5.370 4.556 0.008 0.000 0.357 145 H C -0.960 174.443 175.328 0.125 0.000 1.106 145 H CA -0.578 55.505 56.048 0.057 0.000 1.193 145 H CB 2.139 31.999 29.762 0.162 0.000 1.594 145 H HN 0.522 nan 8.280 nan 0.000 0.526 146 V N 4.414 124.387 119.914 0.099 0.000 2.577 146 V HA 0.339 4.464 4.120 0.008 0.000 0.303 146 V C -0.344 175.816 176.094 0.109 0.000 1.042 146 V CA -0.558 61.822 62.300 0.133 0.000 0.872 146 V CB 1.683 33.523 31.823 0.027 0.000 0.998 146 V HN 0.644 nan 8.190 nan 0.000 0.423 147 I N 3.695 124.370 120.570 0.174 0.000 2.378 147 I HA 0.679 4.854 4.170 0.008 0.000 0.291 147 I C 0.722 176.916 176.117 0.129 0.000 0.992 147 I CA -0.170 61.232 61.300 0.170 0.000 1.154 147 I CB 1.883 39.953 38.000 0.118 0.000 1.315 147 I HN 0.732 nan 8.210 nan 0.000 0.448 148 G N 3.157 112.039 108.800 0.137 0.000 2.388 148 G HA2 0.655 4.620 3.960 0.008 0.000 0.330 148 G HA3 0.655 4.620 3.960 0.008 0.000 0.330 148 G C -0.888 174.109 174.900 0.162 0.000 1.142 148 G CA -0.245 44.924 45.100 0.115 0.000 0.908 148 G HN 0.474 nan 8.290 nan 0.000 0.473 149 T N -0.913 113.744 114.554 0.171 0.000 2.792 149 T HA 0.594 4.949 4.350 0.008 0.000 0.303 149 T C -1.828 173.046 174.700 0.290 0.000 1.310 149 T CA -0.654 61.592 62.100 0.243 0.000 1.007 149 T CB 1.617 70.679 68.868 0.323 0.000 1.335 149 T HN 0.720 nan 8.240 nan 0.000 0.504 150 H N 1.146 120.344 119.070 0.213 0.000 3.149 150 H HA 0.478 5.039 4.556 0.009 0.000 0.334 150 H C -0.585 174.931 175.328 0.314 0.000 1.000 150 H CA -0.664 55.497 56.048 0.188 0.000 1.415 150 H CB 1.285 31.109 29.762 0.103 0.000 1.819 150 H HN 0.838 nan 8.280 nan 0.000 0.486 151 T N 1.226 115.951 114.554 0.286 0.000 2.923 151 T HA 0.130 4.485 4.350 0.008 0.000 0.281 151 T C 0.385 175.068 174.700 -0.029 0.000 0.995 151 T CA -1.025 61.158 62.100 0.138 0.000 0.985 151 T CB 1.663 70.575 68.868 0.073 0.000 1.114 151 T HN 0.559 nan 8.240 nan 0.000 0.548 152 Q N 1.341 121.101 119.800 -0.068 0.000 2.320 152 Q HA 0.130 4.475 4.340 0.008 0.000 0.311 152 Q C -0.104 175.866 176.000 -0.049 0.000 1.083 152 Q CA 0.495 56.249 55.803 -0.082 0.000 1.001 152 Q CB -0.396 28.288 28.738 -0.091 0.000 1.074 152 Q HN 0.708 nan 8.270 nan 0.000 0.379 153 S N 3.666 119.331 115.700 -0.057 0.000 2.580 153 S HA 0.009 4.484 4.470 0.008 0.000 0.266 153 S C -0.200 174.368 174.600 -0.054 0.000 1.354 153 S CA -0.465 57.715 58.200 -0.034 0.000 1.008 153 S CB 0.391 63.575 63.200 -0.026 0.000 0.898 153 S HN 0.657 nan 8.310 nan 0.000 0.555 154 E N 2.035 122.187 120.200 -0.081 0.000 1.842 154 E HA 0.033 4.388 4.350 0.008 0.000 0.278 154 E C -0.432 176.130 176.600 -0.064 0.000 1.171 154 E CA 0.028 56.382 56.400 -0.076 0.000 1.127 154 E CB -0.037 29.600 29.700 -0.106 0.000 1.100 154 E HN 0.346 nan 8.360 nan 0.000 0.456 155 D N 0.675 121.052 120.400 -0.039 0.000 2.308 155 D HA 0.061 4.706 4.640 0.008 0.000 0.251 155 D C 0.195 176.507 176.300 0.020 0.000 1.127 155 D CA -0.054 53.937 54.000 -0.016 0.000 0.876 155 D CB 1.377 42.147 40.800 -0.051 0.000 1.176 155 D HN 0.159 nan 8.370 nan 0.000 0.446 156 S N 3.260 118.991 115.700 0.051 0.000 2.561 156 S HA -0.006 4.469 4.470 0.008 0.000 0.225 156 S C 1.627 176.294 174.600 0.110 0.000 0.977 156 S CA 0.109 58.353 58.200 0.074 0.000 0.926 156 S CB 0.356 63.606 63.200 0.083 0.000 0.769 156 S HN 0.439 nan 8.310 nan 0.000 0.533 157 R N 0.456 121.038 120.500 0.135 0.000 2.105 157 R HA 0.200 4.545 4.340 0.008 0.000 0.214 157 R C 2.209 178.736 176.300 0.380 0.000 1.091 157 R CA 0.673 56.929 56.100 0.260 0.000 1.007 157 R CB -1.172 29.318 30.300 0.317 0.000 0.912 157 R HN 0.394 nan 8.270 nan 0.000 0.450 158 c N -0.110 118.581 118.600 0.151 0.000 2.440 158 c HA 0.235 4.810 4.570 0.008 0.000 0.278 158 c C 1.211 175.476 174.090 0.292 0.000 1.295 158 c CA 0.650 57.053 56.329 0.122 0.000 1.738 158 c CB -1.007 41.411 42.510 -0.152 0.000 1.987 158 c HN 0.699 nan 8.230 nan 0.000 0.492 159 G N -0.898 108.008 108.800 0.178 0.000 2.906 159 G HA2 0.342 4.307 3.960 0.008 0.000 0.686 159 G HA3 0.342 4.307 3.960 0.008 0.000 0.686 159 G C 0.329 175.256 174.900 0.044 0.000 1.170 159 G CA -0.257 44.917 45.100 0.124 0.000 0.775 159 G HN 0.610 nan 8.290 nan 0.000 0.630 160 A N 1.062 123.881 122.820 -0.003 0.000 1.883 160 A HA 0.219 4.544 4.320 0.008 0.000 0.217 160 A C 2.882 180.441 177.584 -0.041 0.000 1.186 160 A CA 2.921 54.947 52.037 -0.018 0.000 0.624 160 A CB -0.950 18.039 19.000 -0.018 0.000 0.822 160 A HN 2.410 nan 8.150 nan 0.000 0.444 161 G N -1.298 107.439 108.800 -0.105 0.000 2.440 161 G HA2 -0.249 3.717 3.960 0.008 0.000 0.218 161 G HA3 -0.249 3.717 3.960 0.008 0.000 0.218 161 G C 1.391 176.231 174.900 -0.100 0.000 1.154 161 G CA 1.283 46.299 45.100 -0.140 0.000 0.767 161 G HN 0.784 nan 8.290 nan 0.000 0.552 162 H N 0.018 119.090 119.070 0.004 0.000 2.395 162 H HA 0.003 4.564 4.556 0.008 0.000 0.299 162 H C 2.213 177.525 175.328 -0.027 0.000 1.070 162 H CA 0.829 56.876 56.048 -0.003 0.000 1.356 162 H CB 0.264 30.037 29.762 0.017 0.000 1.401 162 H HN 0.199 nan 8.280 nan 0.000 0.524 163 D N 0.467 120.917 120.400 0.083 0.000 2.117 163 D HA -0.154 4.491 4.640 0.008 0.000 0.197 163 D C 2.189 178.487 176.300 -0.003 0.000 0.987 163 D CA 0.892 54.901 54.000 0.015 0.000 0.829 163 D CB -0.156 40.642 40.800 -0.004 0.000 0.961 163 D HN 0.331 nan 8.370 nan 0.000 0.460 164 R N 1.245 121.745 120.500 -0.000 0.000 2.081 164 R HA -0.109 4.236 4.340 0.008 0.000 0.235 164 R C 2.013 178.304 176.300 -0.015 0.000 1.131 164 R CA 1.240 57.334 56.100 -0.010 0.000 0.960 164 R CB 0.106 30.400 30.300 -0.010 0.000 0.856 164 R HN 0.055 nan 8.270 nan 0.000 0.436 165 K N 0.192 120.595 120.400 0.005 0.000 2.097 165 K HA -0.108 4.217 4.320 0.008 0.000 0.206 165 K C 2.130 178.715 176.600 -0.024 0.000 1.049 165 K CA 1.598 57.887 56.287 0.003 0.000 0.933 165 K CB -0.152 32.375 32.500 0.045 0.000 0.717 165 K HN 0.240 nan 8.250 nan 0.000 0.442 166 I N 0.952 121.506 120.570 -0.027 0.000 2.142 166 I HA -0.312 3.863 4.170 0.008 0.000 0.240 166 I C 2.467 178.504 176.117 -0.133 0.000 1.078 166 I CA 1.377 62.631 61.300 -0.077 0.000 1.343 166 I CB -0.248 37.704 38.000 -0.079 0.000 1.046 166 I HN 0.134 nan 8.210 nan 0.000 0.405 167 R N 0.706 121.140 120.500 -0.109 0.000 2.083 167 R HA -0.199 4.147 4.340 0.008 0.000 0.237 167 R C 2.466 178.686 176.300 -0.134 0.000 1.137 167 R CA 1.614 57.636 56.100 -0.129 0.000 0.951 167 R CB -0.660 29.601 30.300 -0.065 0.000 0.851 167 R HN 0.408 nan 8.270 nan 0.000 0.434 168 A N 1.554 124.318 122.820 -0.093 0.000 1.873 168 A HA -0.226 4.099 4.320 0.008 0.000 0.218 168 A C 1.976 179.500 177.584 -0.100 0.000 1.193 168 A CA 1.657 53.642 52.037 -0.086 0.000 0.629 168 A CB -0.374 18.590 19.000 -0.059 0.000 0.826 168 A HN 0.205 nan 8.150 nan 0.000 0.447 169 E N -0.157 119.983 120.200 -0.101 0.000 2.106 169 E HA -0.185 4.170 4.350 0.008 0.000 0.192 169 E C 2.182 178.696 176.600 -0.144 0.000 0.984 169 E CA 1.322 57.668 56.400 -0.090 0.000 0.806 169 E CB -0.465 29.197 29.700 -0.063 0.000 0.750 169 E HN 0.807 nan 8.360 nan 0.000 0.458 170 Q N -0.211 119.411 119.800 -0.297 0.000 2.079 170 Q HA -0.012 4.333 4.340 0.008 0.000 0.200 170 Q C 2.255 178.059 176.000 -0.326 0.000 0.974 170 Q CA 1.135 56.562 55.803 -0.626 0.000 0.840 170 Q CB -0.108 27.882 28.738 -1.246 0.000 0.898 170 Q HN 0.279 nan 8.270 nan 0.000 0.430 171 M N 0.218 119.694 119.600 -0.206 0.000 2.229 171 M HA -0.164 4.321 4.480 0.008 0.000 0.264 171 M C 1.837 178.091 176.300 -0.077 0.000 1.063 171 M CA 1.405 56.643 55.300 -0.103 0.000 1.114 171 M CB -0.095 32.446 32.600 -0.099 0.000 1.387 171 M HN 0.033 nan 8.290 nan 0.000 0.420 172 K N 0.247 120.606 120.400 -0.069 0.000 2.148 172 K HA -0.126 4.199 4.320 0.008 0.000 0.204 172 K C 1.736 178.337 176.600 0.003 0.000 1.050 172 K CA 1.065 57.329 56.287 -0.038 0.000 0.942 172 K CB -0.085 32.397 32.500 -0.031 0.000 0.724 172 K HN 0.415 nan 8.250 nan 0.000 0.446 173 E N 0.746 120.971 120.200 0.042 0.000 2.110 173 E HA -0.186 4.169 4.350 0.008 0.000 0.193 173 E C 1.964 178.593 176.600 0.048 0.000 0.988 173 E CA 1.051 57.529 56.400 0.131 0.000 0.804 173 E CB -0.104 29.784 29.700 0.314 0.000 0.745 173 E HN 0.304 nan 8.360 nan 0.000 0.458 174 I N 1.050 121.575 120.570 -0.075 0.000 2.163 174 I HA -0.255 3.920 4.170 0.008 0.000 0.240 174 I C 2.730 178.735 176.117 -0.187 0.000 1.081 174 I CA 1.308 62.354 61.300 -0.424 0.000 1.353 174 I CB -0.349 37.420 38.000 -0.386 0.000 1.054 174 I HN 0.114 nan 8.210 nan 0.000 0.407 175 S N 0.121 115.761 115.700 -0.100 0.000 2.402 175 S HA -0.185 4.290 4.470 0.008 0.000 0.229 175 S C 1.623 176.206 174.600 -0.029 0.000 1.021 175 S CA 1.281 59.442 58.200 -0.065 0.000 0.974 175 S CB -0.456 62.703 63.200 -0.068 0.000 0.800 175 S HN 0.332 nan 8.310 nan 0.000 0.484 176 D N 1.073 121.474 120.400 0.002 0.000 2.117 176 D HA -0.017 4.628 4.640 0.008 0.000 0.197 176 D C 1.481 177.803 176.300 0.037 0.000 0.987 176 D CA 0.929 54.943 54.000 0.023 0.000 0.829 176 D CB -0.589 40.245 40.800 0.056 0.000 0.961 176 D HN 0.464 nan 8.370 nan 0.000 0.460 177 F N 1.330 121.234 119.950 -0.077 0.000 2.091 177 F HA -0.270 4.261 4.527 0.008 0.000 0.299 177 F C 2.172 177.890 175.800 -0.137 0.000 1.103 177 F CA 1.265 59.222 58.000 -0.073 0.000 1.228 177 F CB -0.338 38.635 39.000 -0.046 0.000 0.984 177 F HN -0.186 nan 8.300 nan 0.000 0.477 178 V N 0.793 120.667 119.914 -0.065 0.000 2.287 178 V HA -0.336 3.789 4.120 0.008 0.000 0.248 178 V C 2.369 178.343 176.094 -0.200 0.000 1.053 178 V CA 2.435 64.629 62.300 -0.176 0.000 1.027 178 V CB -0.737 31.030 31.823 -0.094 0.000 0.646 178 V HN 0.321 nan 8.190 nan 0.000 0.447 179 K N 0.669 120.998 120.400 -0.118 0.000 2.057 179 K HA -0.195 4.130 4.320 0.008 0.000 0.206 179 K C 2.169 178.692 176.600 -0.128 0.000 1.050 179 K CA 1.724 57.961 56.287 -0.084 0.000 0.935 179 K CB -0.257 32.212 32.500 -0.051 0.000 0.715 179 K HN 0.616 nan 8.250 nan 0.000 0.439 180 K N 0.981 121.280 120.400 -0.168 0.000 2.288 180 K HA -0.089 4.236 4.320 0.008 0.000 0.201 180 K C 1.853 178.300 176.600 -0.255 0.000 1.048 180 K CA 1.220 57.403 56.287 -0.173 0.000 0.956 180 K CB 0.098 32.521 32.500 -0.127 0.000 0.746 180 K HN -0.175 nan 8.250 nan 0.000 0.461 181 K N 1.601 121.758 120.400 -0.405 0.000 2.365 181 K HA -0.095 4.230 4.320 0.008 0.000 0.199 181 K C 0.006 176.464 176.600 -0.236 0.000 1.045 181 K CA 0.581 56.605 56.287 -0.438 0.000 0.962 181 K CB -0.279 31.797 32.500 -0.706 0.000 0.759 181 K HN 0.343 nan 8.250 nan 0.000 0.469 182 N N 0.460 119.063 118.700 -0.163 0.000 2.714 182 N HA -0.216 4.529 4.740 0.008 0.000 0.253 182 N C -1.260 174.220 175.510 -0.050 0.000 1.024 182 N CA 0.514 53.514 53.050 -0.082 0.000 0.726 182 N CB -1.454 36.991 38.487 -0.071 0.000 0.908 182 N HN 0.261 nan 8.380 nan 0.000 0.542 183 I N 1.073 121.621 120.570 -0.037 0.000 2.496 183 I HA 0.187 4.362 4.170 0.008 0.000 0.285 183 I C -1.462 174.719 176.117 0.107 0.000 1.080 183 I CA -1.631 59.645 61.300 -0.041 0.000 1.404 183 I CB 0.642 38.459 38.000 -0.304 0.000 1.403 183 I HN 0.135 nan 8.210 nan 0.000 0.539 184 P HA 0.048 nan 4.420 nan 0.000 0.268 184 P C -0.204 177.129 177.300 0.055 0.000 1.205 184 P CA -0.204 62.919 63.100 0.039 0.000 0.771 184 P CB 0.549 32.278 31.700 0.048 0.000 0.858 185 K N 1.252 121.581 120.400 -0.119 0.000 2.515 185 K HA -0.092 4.233 4.320 0.008 0.000 0.196 185 K C 0.757 177.327 176.600 -0.051 0.000 1.038 185 K CA 1.057 57.187 56.287 -0.261 0.000 0.967 185 K CB -0.188 32.117 32.500 -0.326 0.000 0.780 185 K HN 0.569 nan 8.250 nan 0.000 0.483 186 D N 0.687 121.093 120.400 0.009 0.000 2.319 186 D HA -0.018 4.627 4.640 0.008 0.000 0.230 186 D C -0.287 176.060 176.300 0.078 0.000 1.094 186 D CA 0.143 54.161 54.000 0.031 0.000 0.856 186 D CB -0.033 40.777 40.800 0.017 0.000 0.915 186 D HN 0.100 nan 8.370 nan 0.000 0.517 187 E N -0.332 119.954 120.200 0.143 0.000 2.222 187 E HA 0.342 4.697 4.350 0.008 0.000 0.267 187 E C -0.729 175.982 176.600 0.186 0.000 0.884 187 E CA -0.770 55.743 56.400 0.190 0.000 0.764 187 E CB 1.745 31.640 29.700 0.324 0.000 1.169 187 E HN -0.108 nan 8.360 nan 0.000 0.413 188 T N 1.421 116.050 114.554 0.125 0.000 2.907 188 T HA 0.209 4.564 4.350 0.008 0.000 0.298 188 T C -0.221 174.483 174.700 0.007 0.000 1.017 188 T CA -0.344 61.749 62.100 -0.011 0.000 1.118 188 T CB 0.607 69.386 68.868 -0.149 0.000 0.948 188 T HN 0.092 nan 8.240 nan 0.000 0.531 189 V N 4.280 124.102 119.914 -0.153 0.000 2.349 189 V HA 0.303 4.428 4.120 0.008 0.000 0.284 189 V C -0.854 175.175 176.094 -0.108 0.000 1.014 189 V CA -0.978 61.273 62.300 -0.081 0.000 0.826 189 V CB 0.159 31.818 31.823 -0.274 0.000 1.009 189 V HN 0.779 nan 8.190 nan 0.000 0.431 190 Y N 4.759 125.102 120.300 0.072 0.000 2.309 190 Y HA 0.596 5.150 4.550 0.008 0.000 0.327 190 Y C 0.355 176.297 175.900 0.069 0.000 1.172 190 Y CA -0.338 57.801 58.100 0.065 0.000 1.280 190 Y CB 1.176 39.664 38.460 0.046 0.000 1.234 190 Y HN 0.451 nan 8.280 nan 0.000 0.512 191 I N 2.605 123.317 120.570 0.237 0.000 2.468 191 I HA 0.592 4.767 4.170 0.008 0.000 0.284 191 I C 0.049 176.281 176.117 0.191 0.000 1.038 191 I CA -0.293 61.111 61.300 0.173 0.000 1.083 191 I CB 1.689 39.763 38.000 0.123 0.000 1.223 191 I HN 0.729 nan 8.210 nan 0.000 0.443 192 G N 3.084 111.970 108.800 0.143 0.000 2.672 192 G HA2 0.885 4.850 3.960 0.008 0.000 0.292 192 G HA3 0.885 4.850 3.960 0.008 0.000 0.292 192 G C -0.740 174.221 174.900 0.103 0.000 1.375 192 G CA -0.431 44.732 45.100 0.104 0.000 0.890 192 G HN 0.950 nan 8.290 nan 0.000 0.476 193 G N -0.487 108.371 108.800 0.097 0.000 2.320 193 G HA2 0.353 4.318 3.960 0.008 0.000 0.274 193 G HA3 0.353 4.318 3.960 0.008 0.000 0.274 193 G C -1.751 173.219 174.900 0.117 0.000 1.324 193 G CA -0.174 44.976 45.100 0.083 0.000 0.957 193 G HN 0.858 nan 8.290 nan 0.000 0.481 194 D N 0.772 121.216 120.400 0.075 0.000 2.374 194 D HA 0.420 5.065 4.640 0.008 0.000 0.240 194 D C 1.452 177.917 176.300 0.275 0.000 1.229 194 D CA -0.300 53.760 54.000 0.101 0.000 0.895 194 D CB 0.423 41.113 40.800 -0.183 0.000 1.046 194 D HN 0.341 nan 8.370 nan 0.000 0.498 195 L N 2.856 124.275 121.223 0.326 0.000 2.554 195 L HA 0.119 4.464 4.340 0.008 0.000 0.225 195 L C 0.735 177.769 176.870 0.273 0.000 1.104 195 L CA -0.242 54.791 54.840 0.321 0.000 0.866 195 L CB -0.206 42.085 42.059 0.387 0.000 1.047 195 L HN 0.421 nan 8.230 nan 0.000 0.468 196 N N 0.507 119.378 118.700 0.286 0.000 2.725 196 N HA -0.148 4.597 4.740 0.008 0.000 0.249 196 N C -0.745 174.873 175.510 0.180 0.000 1.103 196 N CA 0.471 53.637 53.050 0.194 0.000 0.707 196 N CB -1.104 37.462 38.487 0.132 0.000 1.043 196 N HN 0.054 nan 8.380 nan 0.000 0.553 197 V N 0.994 121.082 119.914 0.290 0.000 2.444 197 V HA 0.283 4.408 4.120 0.008 0.000 0.294 197 V C 0.423 176.769 176.094 0.420 0.000 1.022 197 V CA -1.005 61.459 62.300 0.274 0.000 0.850 197 V CB 2.010 33.950 31.823 0.196 0.000 0.992 197 V HN 0.180 nan 8.190 nan 0.000 0.426 198 N N 3.873 122.749 118.700 0.292 0.000 2.497 198 N HA 0.134 4.880 4.740 0.008 0.000 0.271 198 N C -0.097 175.587 175.510 0.290 0.000 1.142 198 N CA 0.009 53.224 53.050 0.275 0.000 0.965 198 N CB 0.709 39.282 38.487 0.144 0.000 1.077 198 N HN 0.669 nan 8.380 nan 0.000 0.462 199 K N 1.993 122.524 120.400 0.220 0.000 2.485 199 K HA 0.178 4.504 4.320 0.008 0.000 0.277 199 K C 0.706 177.143 176.600 -0.271 0.000 0.990 199 K CA 1.066 57.226 56.287 -0.211 0.000 0.994 199 K CB 0.061 32.300 32.500 -0.434 0.000 0.906 199 K HN 0.798 nan 8.250 nan 0.000 0.488 200 G N 1.917 110.427 108.800 -0.483 0.000 2.147 200 G HA2 -0.255 3.711 3.960 0.008 0.000 0.244 200 G HA3 -0.255 3.711 3.960 0.008 0.000 0.244 200 G C -0.010 174.834 174.900 -0.093 0.000 1.005 200 G CA 0.586 45.524 45.100 -0.271 0.000 0.713 200 G HN 0.789 nan 8.290 nan 0.000 0.515 201 T N -3.623 110.933 114.554 0.004 0.000 2.942 201 T HA 0.729 5.084 4.350 0.008 0.000 0.289 201 T C -1.134 173.627 174.700 0.102 0.000 1.044 201 T CA -1.261 60.875 62.100 0.061 0.000 1.023 201 T CB 2.828 71.750 68.868 0.090 0.000 1.123 201 T HN -0.140 nan 8.240 nan 0.000 0.512 202 P HA -0.104 nan 4.420 nan 0.000 0.216 202 P C 1.312 178.652 177.300 0.066 0.000 1.150 202 P CA 1.020 64.154 63.100 0.056 0.000 0.843 202 P CB 0.152 31.869 31.700 0.028 0.000 0.787 203 E N -1.730 118.515 120.200 0.074 0.000 2.204 203 E HA -0.183 4.172 4.350 0.008 0.000 0.194 203 E C 1.736 178.370 176.600 0.057 0.000 0.989 203 E CA 0.432 56.863 56.400 0.052 0.000 0.824 203 E CB -0.471 29.261 29.700 0.052 0.000 0.756 203 E HN 0.143 nan 8.360 nan 0.000 0.477 204 F N 1.697 121.634 119.950 -0.020 0.000 2.126 204 F HA -0.203 4.329 4.527 0.009 0.000 0.299 204 F C 1.873 177.623 175.800 -0.082 0.000 1.096 204 F CA 1.640 59.615 58.000 -0.041 0.000 1.255 204 F CB 0.074 39.066 39.000 -0.013 0.000 0.997 204 F HN -0.117 nan 8.300 nan 0.000 0.479 205 K N 0.588 121.032 120.400 0.073 0.000 2.057 205 K HA -0.171 4.154 4.320 0.008 0.000 0.207 205 K C 1.692 178.206 176.600 -0.144 0.000 1.049 205 K CA 1.737 58.001 56.287 -0.038 0.000 0.931 205 K CB -0.601 31.921 32.500 0.036 0.000 0.714 205 K HN 0.243 nan 8.250 nan 0.000 0.440 206 D N 0.382 120.718 120.400 -0.107 0.000 2.123 206 D HA -0.207 4.438 4.640 0.008 0.000 0.196 206 D C 1.769 177.956 176.300 -0.190 0.000 0.992 206 D CA 1.220 55.148 54.000 -0.120 0.000 0.833 206 D CB -0.204 40.550 40.800 -0.077 0.000 0.954 206 D HN 0.213 nan 8.370 nan 0.000 0.455 207 M N 0.187 119.632 119.600 -0.259 0.000 2.108 207 M HA -0.168 4.317 4.480 0.008 0.000 0.261 207 M C 1.953 177.995 176.300 -0.429 0.000 1.066 207 M CA 1.348 56.453 55.300 -0.325 0.000 1.107 207 M CB -0.042 32.314 32.600 -0.407 0.000 1.356 207 M HN -0.028 nan 8.290 nan 0.000 0.406 208 L N -0.006 120.881 121.223 -0.560 0.000 2.046 208 L HA -0.228 4.117 4.340 0.008 0.000 0.208 208 L C 2.356 179.023 176.870 -0.339 0.000 1.077 208 L CA 1.354 55.859 54.840 -0.559 0.000 0.747 208 L CB -0.675 41.071 42.059 -0.522 0.000 0.896 208 L HN 0.263 nan 8.230 nan 0.000 0.432 209 K N -0.062 120.190 120.400 -0.247 0.000 2.031 209 K HA -0.070 4.255 4.320 0.008 0.000 0.205 209 K C 1.914 178.424 176.600 -0.149 0.000 1.049 209 K CA 1.003 57.190 56.287 -0.167 0.000 0.939 209 K CB -0.229 32.197 32.500 -0.123 0.000 0.717 209 K HN 0.166 nan 8.250 nan 0.000 0.438 210 N N 0.404 119.012 118.700 -0.153 0.000 2.244 210 N HA -0.095 4.650 4.740 0.008 0.000 0.183 210 N C 1.464 176.899 175.510 -0.125 0.000 1.016 210 N CA 0.987 53.964 53.050 -0.123 0.000 0.866 210 N CB -0.004 38.415 38.487 -0.114 0.000 0.980 210 N HN 0.133 nan 8.380 nan 0.000 0.430 211 L N -0.090 121.035 121.223 -0.164 0.000 2.509 211 L HA 0.058 4.403 4.340 0.008 0.000 0.222 211 L C 0.083 176.867 176.870 -0.142 0.000 1.123 211 L CA 0.045 54.797 54.840 -0.146 0.000 0.856 211 L CB -0.203 41.756 42.059 -0.166 0.000 0.985 211 L HN 0.153 nan 8.230 nan 0.000 0.456 212 N N 0.294 118.898 118.700 -0.160 0.000 2.756 212 N HA -0.158 4.587 4.740 0.008 0.000 0.248 212 N C -0.716 174.707 175.510 -0.144 0.000 1.062 212 N CA 0.770 53.742 53.050 -0.131 0.000 0.696 212 N CB -1.008 37.431 38.487 -0.081 0.000 0.946 212 N HN 0.198 nan 8.380 nan 0.000 0.548 213 V N -2.119 117.655 119.914 -0.234 0.000 2.864 213 V HA 0.661 4.786 4.120 0.008 0.000 0.314 213 V C 0.539 176.459 176.094 -0.291 0.000 1.073 213 V CA -1.158 60.983 62.300 -0.265 0.000 0.956 213 V CB 2.017 33.603 31.823 -0.394 0.000 1.023 213 V HN 0.291 nan 8.190 nan 0.000 0.435 214 N N 1.867 120.457 118.700 -0.185 0.000 2.513 214 N HA 0.272 5.017 4.740 0.008 0.000 0.274 214 N C -0.573 174.852 175.510 -0.142 0.000 1.189 214 N CA -0.508 52.462 53.050 -0.133 0.000 0.975 214 N CB 0.689 39.149 38.487 -0.046 0.000 1.157 214 N HN 0.900 nan 8.380 nan 0.000 0.465 215 D N 0.257 120.628 120.400 -0.050 0.000 2.384 215 D HA 0.252 4.897 4.640 0.008 0.000 0.244 215 D C -0.481 175.926 176.300 0.178 0.000 1.251 215 D CA -0.262 53.828 54.000 0.150 0.000 0.961 215 D CB 0.933 41.901 40.800 0.279 0.000 1.116 215 D HN 0.189 nan 8.370 nan 0.000 0.484 216 V N -1.610 118.418 119.914 0.190 0.000 3.155 216 V HA 0.583 4.708 4.120 0.008 0.000 0.313 216 V C -0.189 175.779 176.094 -0.211 0.000 1.162 216 V CA -1.041 61.228 62.300 -0.053 0.000 1.048 216 V CB 1.204 32.935 31.823 -0.153 0.000 1.092 216 V HN 0.421 nan 8.190 nan 0.000 0.447 217 L N 1.089 122.177 121.223 -0.225 0.000 2.357 217 L HA 0.538 4.883 4.340 0.008 0.000 0.273 217 L C -1.012 175.653 176.870 -0.342 0.000 1.080 217 L CA -0.329 54.422 54.840 -0.148 0.000 0.803 217 L CB 1.104 43.132 42.059 -0.053 0.000 1.174 217 L HN 0.671 nan 8.230 nan 0.000 0.443 218 Y N 1.007 121.325 120.300 0.031 0.000 2.446 218 Y HA 0.725 5.279 4.550 0.006 0.000 0.338 218 Y C 0.248 176.168 175.900 0.032 0.000 1.055 218 Y CA -0.639 57.482 58.100 0.035 0.000 1.101 218 Y CB 2.036 40.517 38.460 0.034 0.000 1.221 218 Y HN 0.594 nan 8.280 nan 0.000 0.460 219 A N 1.011 123.946 122.820 0.192 0.000 2.566 219 A HA 0.867 5.192 4.320 0.008 0.000 0.292 219 A C 0.163 177.829 177.584 0.137 0.000 1.112 219 A CA -0.229 51.891 52.037 0.139 0.000 0.707 219 A CB 1.003 20.074 19.000 0.118 0.000 1.302 219 A HN 1.471 nan 8.150 nan 0.000 0.409 220 G N -0.207 108.656 108.800 0.104 0.000 2.525 220 G HA2 -0.013 3.952 3.960 0.008 0.000 0.248 220 G HA3 -0.013 3.952 3.960 0.008 0.000 0.248 220 G C 0.086 175.044 174.900 0.097 0.000 1.238 220 G CA 0.547 45.698 45.100 0.086 0.000 0.926 220 G HN 2.051 nan 8.290 nan 0.000 0.574 221 H N 2.041 121.088 119.070 -0.038 0.000 2.852 221 H HA 0.358 4.918 4.556 0.006 0.000 0.362 221 H C 1.831 177.171 175.328 0.020 0.000 1.122 221 H CA 0.858 56.877 56.048 -0.048 0.000 1.419 221 H CB 0.613 30.283 29.762 -0.153 0.000 1.401 221 H HN 0.670 nan 8.280 nan 0.000 0.609 222 N N 1.009 119.423 118.700 -0.477 0.000 2.268 222 N HA 0.009 4.754 4.740 0.008 0.000 0.204 222 N C -1.130 174.298 175.510 -0.137 0.000 1.124 222 N CA 0.128 53.049 53.050 -0.215 0.000 0.838 222 N CB 0.195 38.550 38.487 -0.219 0.000 0.994 222 N HN 0.388 nan 8.380 nan 0.000 0.489 223 S N -2.067 113.525 115.700 -0.180 0.000 2.550 223 S HA 0.455 4.931 4.470 0.008 0.000 0.270 223 S C 0.332 174.972 174.600 0.066 0.000 1.145 223 S CA -0.273 57.922 58.200 -0.009 0.000 0.852 223 S CB 1.392 64.609 63.200 0.028 0.000 1.119 223 S HN 0.144 nan 8.310 nan 0.000 0.465 224 T N -3.039 111.478 114.554 -0.061 0.000 2.985 224 T HA 0.251 4.606 4.350 0.008 0.000 0.254 224 T C -0.266 174.432 174.700 -0.003 0.000 1.021 224 T CA -0.114 61.990 62.100 0.008 0.000 0.957 224 T CB -0.182 68.600 68.868 -0.143 0.000 1.047 224 T HN 0.692 nan 8.240 nan 0.000 0.511 225 W N 2.280 123.423 121.300 -0.263 0.000 2.543 225 W HA 0.616 5.282 4.660 0.009 0.000 0.318 225 W C -2.127 174.239 176.519 -0.254 0.000 1.002 225 W CA -0.978 56.103 57.345 -0.439 0.000 1.302 225 W CB 1.497 30.598 29.460 -0.600 0.000 1.299 225 W HN -0.026 nan 8.180 nan 0.000 0.424 226 D N 7.611 127.563 120.400 -0.746 0.000 2.346 226 D HA 0.344 4.990 4.640 0.008 0.000 0.255 226 D C -1.975 173.972 176.300 -0.588 0.000 1.276 226 D CA -2.206 51.528 54.000 -0.444 0.000 0.941 226 D CB 2.084 42.877 40.800 -0.011 0.000 1.199 226 D HN 0.058 nan 8.370 nan 0.000 0.537 227 P HA -0.067 nan 4.420 nan 0.000 0.228 227 P C 0.936 178.093 177.300 -0.239 0.000 1.151 227 P CA 0.950 63.750 63.100 -0.499 0.000 0.770 227 P CB 0.362 31.804 31.700 -0.430 0.000 0.786 228 Q N -1.158 118.543 119.800 -0.165 0.000 2.269 228 Q HA 0.004 4.349 4.340 0.008 0.000 0.201 228 Q C 1.746 177.718 176.000 -0.048 0.000 0.946 228 Q CA 1.538 57.297 55.803 -0.072 0.000 0.877 228 Q CB 0.011 28.735 28.738 -0.024 0.000 0.963 228 Q HN 0.313 nan 8.270 nan 0.000 0.472 229 S N -1.362 114.308 115.700 -0.049 0.000 2.679 229 S HA 0.100 4.575 4.470 0.008 0.000 0.258 229 S C 0.204 174.796 174.600 -0.013 0.000 1.068 229 S CA -0.625 57.569 58.200 -0.010 0.000 1.115 229 S CB 0.264 63.478 63.200 0.024 0.000 1.078 229 S HN 0.105 nan 8.310 nan 0.000 0.603 230 N N 2.357 120.975 118.700 -0.137 0.000 2.419 230 N HA 0.243 4.988 4.740 0.008 0.000 0.277 230 N C 1.012 176.416 175.510 -0.176 0.000 1.006 230 N CA 0.561 53.473 53.050 -0.230 0.000 0.923 230 N CB 2.091 40.209 38.487 -0.615 0.000 1.140 230 N HN 0.326 nan 8.380 nan 0.000 0.488 231 S N 3.981 119.637 115.700 -0.074 0.000 2.406 231 S HA -0.048 4.427 4.470 0.008 0.000 0.228 231 S C 1.900 176.579 174.600 0.132 0.000 1.020 231 S CA 0.476 58.690 58.200 0.024 0.000 0.965 231 S CB -0.206 63.023 63.200 0.049 0.000 0.798 231 S HN 0.650 nan 8.310 nan 0.000 0.488 232 I N 2.099 122.662 120.570 -0.011 0.000 2.277 232 I HA -0.018 4.157 4.170 0.008 0.000 0.243 232 I C 3.091 179.133 176.117 -0.126 0.000 1.094 232 I CA 0.972 62.194 61.300 -0.130 0.000 1.393 232 I CB -0.703 37.034 38.000 -0.438 0.000 1.078 232 I HN 0.391 nan 8.210 nan 0.000 0.417 233 A N 0.953 123.593 122.820 -0.301 0.000 1.902 233 A HA -0.267 4.059 4.320 0.008 0.000 0.217 233 A C 2.377 179.837 177.584 -0.207 0.000 1.181 233 A CA 1.942 53.742 52.037 -0.395 0.000 0.623 233 A CB -0.561 17.818 19.000 -1.035 0.000 0.818 233 A HN 0.337 nan 8.150 nan 0.000 0.443 234 K N -1.641 118.659 120.400 -0.168 0.000 2.032 234 K HA -0.240 4.085 4.320 0.008 0.000 0.209 234 K C 1.952 178.562 176.600 0.015 0.000 1.048 234 K CA 2.001 58.240 56.287 -0.079 0.000 0.927 234 K CB -0.438 32.029 32.500 -0.056 0.000 0.712 234 K HN 0.543 nan 8.250 nan 0.000 0.441 235 Y N 1.691 121.984 120.300 -0.011 0.000 2.145 235 Y HA -0.234 4.321 4.550 0.008 0.000 0.286 235 Y C 1.810 177.724 175.900 0.023 0.000 1.145 235 Y CA 1.997 60.105 58.100 0.014 0.000 1.148 235 Y CB -0.235 38.320 38.460 0.158 0.000 0.981 235 Y HN 0.206 nan 8.280 nan 0.000 0.507 236 N N -1.000 117.724 118.700 0.041 0.000 2.216 236 N HA -0.119 4.626 4.740 0.008 0.000 0.183 236 N C -0.648 174.618 175.510 -0.407 0.000 1.017 236 N CA 1.269 54.230 53.050 -0.148 0.000 0.861 236 N CB -0.135 38.439 38.487 0.144 0.000 0.986 236 N HN 0.420 nan 8.380 nan 0.000 0.428 237 Y N -0.876 119.432 120.300 0.013 0.000 2.544 237 Y HA 0.328 4.883 4.550 0.008 0.000 0.347 237 Y C -1.878 174.006 175.900 -0.027 0.000 1.089 237 Y CA -1.616 56.518 58.100 0.058 0.000 1.230 237 Y CB 1.894 40.525 38.460 0.285 0.000 1.101 237 Y HN -0.036 nan 8.280 nan 0.000 0.641 238 P HA -0.178 nan 4.420 nan 0.000 0.218 238 P C 0.839 178.149 177.300 0.017 0.000 1.148 238 P CA 1.651 64.745 63.100 -0.010 0.000 0.822 238 P CB 0.290 31.966 31.700 -0.041 0.000 0.784 239 N N -1.018 117.718 118.700 0.061 0.000 2.422 239 N HA 0.003 4.748 4.740 0.008 0.000 0.181 239 N C 1.058 176.621 175.510 0.088 0.000 1.080 239 N CA 0.058 53.147 53.050 0.066 0.000 0.893 239 N CB -0.336 38.196 38.487 0.076 0.000 0.973 239 N HN -0.011 nan 8.380 nan 0.000 0.456 240 G N 1.368 110.246 108.800 0.129 0.000 2.432 240 G HA2 -0.025 3.940 3.960 0.008 0.000 0.239 240 G HA3 -0.025 3.940 3.960 0.008 0.000 0.239 240 G C -0.314 174.649 174.900 0.105 0.000 1.291 240 G CA -0.348 44.865 45.100 0.187 0.000 0.863 240 G HN 0.129 nan 8.290 nan 0.000 0.560 241 K N 2.970 123.459 120.400 0.149 0.000 2.339 241 K HA 0.180 4.505 4.320 0.008 0.000 0.286 241 K C -2.187 174.501 176.600 0.147 0.000 1.050 241 K CA -1.366 54.984 56.287 0.105 0.000 0.956 241 K CB 0.831 33.385 32.500 0.090 0.000 0.990 241 K HN 0.152 nan 8.250 nan 0.000 0.475 242 P HA 0.030 nan 4.420 nan 0.000 0.266 242 P C -1.006 176.371 177.300 0.128 0.000 1.195 242 P CA 0.365 63.504 63.100 0.065 0.000 0.768 242 P CB 0.640 32.347 31.700 0.011 0.000 0.838 243 E N 0.437 120.751 120.200 0.189 0.000 2.429 243 E HA 0.306 4.661 4.350 0.008 0.000 0.276 243 E C -1.063 175.628 176.600 0.150 0.000 0.953 243 E CA -0.660 55.835 56.400 0.159 0.000 0.787 243 E CB 1.679 31.470 29.700 0.151 0.000 1.307 243 E HN 0.498 nan 8.360 nan 0.000 0.458 244 H N 2.332 121.421 119.070 0.031 0.000 2.718 244 H HA 0.318 4.879 4.556 0.007 0.000 0.295 244 H C -0.372 174.926 175.328 -0.050 0.000 1.051 244 H CA -0.125 55.896 56.048 -0.046 0.000 1.260 244 H CB 0.247 29.944 29.762 -0.110 0.000 1.403 244 H HN 0.472 nan 8.280 nan 0.000 0.488 245 L N 2.996 124.224 121.223 0.008 0.000 2.840 245 L HA 0.258 4.603 4.340 0.008 0.000 0.249 245 L C -0.284 176.611 176.870 0.042 0.000 1.119 245 L CA 0.067 54.991 54.840 0.140 0.000 0.930 245 L CB 0.632 42.793 42.059 0.169 0.000 1.295 245 L HN 0.372 nan 8.230 nan 0.000 0.534 246 D N -0.560 119.694 120.400 -0.244 0.000 2.192 246 D HA 0.567 5.212 4.640 0.008 0.000 0.246 246 D C -1.233 174.840 176.300 -0.378 0.000 1.042 246 D CA 0.006 53.919 54.000 -0.144 0.000 0.847 246 D CB 1.456 42.228 40.800 -0.046 0.000 1.186 246 D HN -0.138 nan 8.370 nan 0.000 0.461 247 Y N 0.344 120.640 120.300 -0.008 0.000 2.597 247 Y HA 0.546 5.101 4.550 0.008 0.000 0.340 247 Y C -0.699 175.010 175.900 -0.318 0.000 1.097 247 Y CA -1.108 56.850 58.100 -0.237 0.000 1.037 247 Y CB 1.619 39.699 38.460 -0.633 0.000 1.305 247 Y HN 0.170 nan 8.280 nan 0.000 0.463 248 I N 2.682 123.106 120.570 -0.243 0.000 2.468 248 I HA 0.378 4.553 4.170 0.008 0.000 0.285 248 I C -1.370 174.640 176.117 -0.179 0.000 1.039 248 I CA -0.295 60.923 61.300 -0.137 0.000 1.074 248 I CB 0.950 38.933 38.000 -0.029 0.000 1.228 248 I HN 0.350 nan 8.210 nan 0.000 0.436 249 F N 2.764 122.803 119.950 0.147 0.000 2.585 249 F HA 0.704 5.236 4.527 0.008 0.000 0.350 249 F C 0.667 176.488 175.800 0.035 0.000 1.074 249 F CA -0.751 57.288 58.000 0.065 0.000 1.032 249 F CB 1.893 40.892 39.000 -0.002 0.000 1.330 249 F HN 0.321 nan 8.300 nan 0.000 0.495 250 T N -2.593 112.062 114.554 0.168 0.000 2.907 250 T HA 0.395 4.750 4.350 0.008 0.000 0.292 250 T C -1.100 173.578 174.700 -0.037 0.000 1.043 250 T CA -0.971 61.099 62.100 -0.050 0.000 1.003 250 T CB 1.672 70.392 68.868 -0.246 0.000 1.084 250 T HN 0.515 nan 8.240 nan 0.000 0.483 251 D N 0.967 121.328 120.400 -0.065 0.000 2.458 251 D HA 0.087 4.732 4.640 0.008 0.000 0.243 251 D C 1.431 177.733 176.300 0.003 0.000 1.146 251 D CA -0.221 53.758 54.000 -0.036 0.000 0.877 251 D CB 0.869 41.636 40.800 -0.055 0.000 1.176 251 D HN 0.704 nan 8.370 nan 0.000 0.461 252 K N 2.010 122.400 120.400 -0.016 0.000 2.486 252 K HA -0.023 4.302 4.320 0.008 0.000 0.194 252 K C -0.064 176.528 176.600 -0.013 0.000 1.033 252 K CA 0.492 56.763 56.287 -0.028 0.000 1.004 252 K CB 0.413 32.877 32.500 -0.061 0.000 0.798 252 K HN 0.333 nan 8.250 nan 0.000 0.495 253 D N 0.455 120.871 120.400 0.027 0.000 2.395 253 D HA 0.106 4.752 4.640 0.008 0.000 0.213 253 D C -0.467 175.728 176.300 -0.175 0.000 1.110 253 D CA 0.139 54.103 54.000 -0.059 0.000 0.835 253 D CB 0.282 41.029 40.800 -0.088 0.000 0.965 253 D HN 0.280 nan 8.370 nan 0.000 0.505 254 H N -0.017 119.010 119.070 -0.072 0.000 2.771 254 H HA 0.255 4.816 4.556 0.008 0.000 0.367 254 H C -0.056 175.232 175.328 -0.067 0.000 1.172 254 H CA -0.816 55.191 56.048 -0.068 0.000 1.186 254 H CB 1.338 31.052 29.762 -0.078 0.000 1.790 254 H HN -0.289 nan 8.280 nan 0.000 0.556 255 K N 1.855 122.295 120.400 0.066 0.000 2.548 255 K HA -0.115 4.210 4.320 0.008 0.000 0.277 255 K C -0.522 176.066 176.600 -0.020 0.000 1.001 255 K CA 0.203 56.500 56.287 0.016 0.000 1.102 255 K CB 0.322 32.838 32.500 0.027 0.000 0.848 255 K HN 0.428 nan 8.250 nan 0.000 0.487 256 Q N 3.946 123.731 119.800 -0.026 0.000 2.222 256 Q HA 0.328 4.673 4.340 0.008 0.000 0.252 256 Q C -2.142 173.841 176.000 -0.028 0.000 0.926 256 Q CA -2.111 53.666 55.803 -0.044 0.000 0.899 256 Q CB 1.118 29.841 28.738 -0.024 0.000 1.250 256 Q HN 0.559 nan 8.270 nan 0.000 0.441 257 P HA -0.010 nan 4.420 nan 0.000 0.270 257 P C 0.670 177.989 177.300 0.032 0.000 1.227 257 P CA -0.090 63.029 63.100 0.033 0.000 0.788 257 P CB 0.802 32.550 31.700 0.080 0.000 0.926 258 K N 0.524 120.953 120.400 0.048 0.000 2.020 258 K HA -0.225 4.100 4.320 0.008 0.000 0.212 258 K C 0.442 177.063 176.600 0.035 0.000 1.050 258 K CA 1.739 58.050 56.287 0.040 0.000 0.929 258 K CB 0.021 32.550 32.500 0.049 0.000 0.714 258 K HN 0.314 nan 8.250 nan 0.000 0.443 259 Q N 0.347 120.172 119.800 0.041 0.000 3.429 259 Q HA 0.209 4.554 4.340 0.008 0.000 0.190 259 Q C -2.090 173.917 176.000 0.012 0.000 0.807 259 Q CA -0.124 55.695 55.803 0.026 0.000 0.854 259 Q CB 0.656 29.413 28.738 0.031 0.000 1.481 259 Q HN 0.221 nan 8.270 nan 0.000 0.463 260 L N 2.922 124.145 121.223 0.000 0.000 2.410 260 L HA 0.563 4.908 4.340 0.008 0.000 0.273 260 L C -1.037 175.756 176.870 -0.129 0.000 1.152 260 L CA 0.272 55.095 54.840 -0.029 0.000 0.855 260 L CB 0.925 42.996 42.059 0.020 0.000 1.129 260 L HN 0.439 nan 8.230 nan 0.000 0.463 261 V N 4.672 124.425 119.914 -0.269 0.000 2.715 261 V HA 0.515 4.640 4.120 0.008 0.000 0.310 261 V C -0.469 175.346 176.094 -0.465 0.000 1.054 261 V CA -0.872 61.190 62.300 -0.397 0.000 0.928 261 V CB 2.054 33.563 31.823 -0.523 0.000 1.007 261 V HN 0.777 nan 8.190 nan 0.000 0.437 262 N N 2.722 121.194 118.700 -0.380 0.000 2.446 262 N HA 0.337 5.082 4.740 0.008 0.000 0.265 262 N C -0.715 174.741 175.510 -0.090 0.000 0.975 262 N CA -0.391 52.517 53.050 -0.236 0.000 0.928 262 N CB 1.761 40.162 38.487 -0.143 0.000 1.160 262 N HN 0.794 nan 8.380 nan 0.000 0.495 263 E N 2.061 122.219 120.200 -0.069 0.000 2.156 263 E HA 0.323 4.678 4.350 0.008 0.000 0.279 263 E C -0.929 175.703 176.600 0.053 0.000 0.965 263 E CA -0.679 55.756 56.400 0.059 0.000 0.789 263 E CB 0.991 30.794 29.700 0.171 0.000 1.098 263 E HN 0.168 nan 8.360 nan 0.000 0.397 264 V N 5.254 125.205 119.914 0.061 0.000 2.432 264 V HA 0.136 4.261 4.120 0.008 0.000 0.271 264 V C 0.095 176.150 176.094 -0.065 0.000 1.046 264 V CA -0.577 61.718 62.300 -0.007 0.000 0.945 264 V CB 1.162 32.989 31.823 0.006 0.000 0.992 264 V HN 0.492 nan 8.190 nan 0.000 0.471 265 V N 4.987 124.818 119.914 -0.138 0.000 2.465 265 V HA 0.316 4.441 4.120 0.008 0.000 0.279 265 V C 1.018 176.881 176.094 -0.384 0.000 1.045 265 V CA 0.108 62.290 62.300 -0.195 0.000 0.938 265 V CB 1.774 33.483 31.823 -0.189 0.000 0.986 265 V HN 1.037 nan 8.190 nan 0.000 0.467 266 T N 0.108 114.412 114.554 -0.417 0.000 3.266 266 T HA 0.255 4.610 4.350 0.008 0.000 0.278 266 T C 0.244 174.782 174.700 -0.270 0.000 1.010 266 T CA -0.366 61.323 62.100 -0.685 0.000 0.909 266 T CB -0.123 68.222 68.868 -0.870 0.000 1.122 266 T HN 0.665 nan 8.240 nan 0.000 0.536 267 E N 1.748 121.906 120.200 -0.070 0.000 2.413 267 E HA 0.146 4.502 4.350 0.008 0.000 0.263 267 E C -0.554 176.196 176.600 0.249 0.000 1.015 267 E CA 0.159 56.645 56.400 0.145 0.000 0.916 267 E CB 0.506 30.382 29.700 0.294 0.000 0.947 267 E HN 0.407 nan 8.360 nan 0.000 0.440 268 K N 4.644 125.119 120.400 0.125 0.000 2.375 268 K HA 0.443 4.768 4.320 0.008 0.000 0.249 268 K C -2.368 174.133 176.600 -0.166 0.000 0.942 268 K CA -1.924 54.296 56.287 -0.111 0.000 0.806 268 K CB 1.924 34.389 32.500 -0.057 0.000 1.227 268 K HN 0.449 nan 8.250 nan 0.000 0.430 269 P HA 0.064 nan 4.420 nan 0.000 0.276 269 P C -1.194 176.117 177.300 0.019 0.000 1.261 269 P CA -0.607 62.398 63.100 -0.159 0.000 0.800 269 P CB 0.502 32.057 31.700 -0.241 0.000 1.066 270 K N 0.512 120.974 120.400 0.102 0.000 2.469 270 K HA 0.191 4.516 4.320 0.008 0.000 0.274 270 K C -2.288 174.404 176.600 0.154 0.000 0.983 270 K CA -1.280 55.073 56.287 0.110 0.000 0.974 270 K CB -1.353 31.219 32.500 0.120 0.000 0.913 270 K HN 0.256 nan 8.250 nan 0.000 0.493 271 P HA -0.051 nan 4.420 nan 0.000 0.265 271 P C -0.959 176.421 177.300 0.134 0.000 1.187 271 P CA 0.073 63.182 63.100 0.016 0.000 0.766 271 P CB 0.244 31.924 31.700 -0.033 0.000 0.820 272 W N 1.424 122.742 121.300 0.030 0.000 3.033 272 W HA 0.543 5.207 4.660 0.007 0.000 0.336 272 W C -1.249 175.262 176.519 -0.014 0.000 1.173 272 W CA -1.003 56.365 57.345 0.039 0.000 1.185 272 W CB 1.068 30.570 29.460 0.069 0.000 1.425 272 W HN 0.324 nan 8.180 nan 0.000 0.536 273 D N 0.222 120.714 120.400 0.153 0.000 2.423 273 D HA 0.506 5.151 4.640 0.008 0.000 0.235 273 D C -1.167 175.032 176.300 -0.167 0.000 1.011 273 D CA -0.911 52.944 54.000 -0.242 0.000 0.963 273 D CB 2.428 42.956 40.800 -0.454 0.000 1.349 273 D HN 0.371 nan 8.370 nan 0.000 0.508 274 V N 0.550 120.268 119.914 -0.327 0.000 2.443 274 V HA 0.440 4.565 4.120 0.008 0.000 0.293 274 V C -1.660 174.280 176.094 -0.255 0.000 1.021 274 V CA -0.733 61.465 62.300 -0.169 0.000 0.848 274 V CB 0.561 32.406 31.823 0.036 0.000 0.998 274 V HN 0.588 nan 8.190 nan 0.000 0.424 275 Y N 6.156 126.573 120.300 0.194 0.000 2.724 275 Y HA 0.707 5.262 4.550 0.009 0.000 0.332 275 Y C 1.077 177.053 175.900 0.127 0.000 1.276 275 Y CA 0.045 58.275 58.100 0.217 0.000 1.597 275 Y CB 0.281 38.854 38.460 0.188 0.000 1.584 275 Y HN 0.854 nan 8.280 nan 0.000 0.478 276 A N 1.043 123.972 122.820 0.181 0.000 2.407 276 A HA 0.549 4.875 4.320 0.008 0.000 0.248 276 A C 1.482 179.149 177.584 0.137 0.000 1.082 276 A CA 0.182 52.300 52.037 0.135 0.000 0.785 276 A CB 0.484 19.542 19.000 0.097 0.000 1.020 276 A HN 0.805 nan 8.150 nan 0.000 0.489 277 A N 1.969 124.853 122.820 0.106 0.000 1.908 277 A HA 0.075 4.401 4.320 0.008 0.000 0.218 277 A C 2.367 179.990 177.584 0.065 0.000 1.181 277 A CA 2.618 54.700 52.037 0.075 0.000 0.627 277 A CB -1.078 17.957 19.000 0.059 0.000 0.818 277 A HN 1.623 nan 8.150 nan 0.000 0.445 278 A N -1.838 121.049 122.820 0.112 0.000 1.832 278 A HA 0.235 4.560 4.320 0.008 0.000 0.214 278 A C 0.913 178.536 177.584 0.064 0.000 1.200 278 A CA 1.040 53.171 52.037 0.156 0.000 0.610 278 A CB -0.406 18.786 19.000 0.319 0.000 0.842 278 A HN 0.518 nan 8.150 nan 0.000 0.444 279 Y N -3.850 116.446 120.300 -0.006 0.000 2.536 279 Y HA 0.512 5.067 4.550 0.008 0.000 0.347 279 Y C -0.701 175.144 175.900 -0.092 0.000 1.000 279 Y CA -0.957 57.088 58.100 -0.092 0.000 1.051 279 Y CB 1.533 39.909 38.460 -0.141 0.000 1.259 279 Y HN 0.326 nan 8.280 nan 0.000 0.468 280 Y N 2.101 122.280 120.300 -0.203 0.000 2.342 280 Y HA 0.553 5.108 4.550 0.008 0.000 0.334 280 Y C -1.839 173.768 175.900 -0.488 0.000 1.067 280 Y CA -1.063 56.911 58.100 -0.210 0.000 1.128 280 Y CB 0.527 38.919 38.460 -0.113 0.000 1.200 280 Y HN 0.501 nan 8.280 nan 0.000 0.464 281 Y N 3.374 123.164 120.300 -0.851 0.000 2.534 281 Y HA 0.630 5.185 4.550 0.009 0.000 0.345 281 Y C -1.181 173.992 175.900 -1.212 0.000 1.031 281 Y CA -1.451 56.071 58.100 -0.962 0.000 1.022 281 Y CB 2.111 40.124 38.460 -0.743 0.000 1.292 281 Y HN 0.415 nan 8.280 nan 0.000 0.459 282 V N 3.651 123.022 119.914 -0.905 0.000 2.604 282 V HA 0.539 4.664 4.120 0.008 0.000 0.305 282 V C -1.262 174.161 176.094 -1.117 0.000 1.043 282 V CA -1.113 60.689 62.300 -0.831 0.000 0.888 282 V CB 1.573 33.112 31.823 -0.474 0.000 0.995 282 V HN 0.640 nan 8.190 nan 0.000 0.429 283 Y N 2.433 122.162 120.300 -0.952 0.000 2.634 283 Y HA 0.558 5.113 4.550 0.008 0.000 0.340 283 Y C 0.503 175.890 175.900 -0.854 0.000 1.058 283 Y CA -1.145 56.393 58.100 -0.936 0.000 1.081 283 Y CB 2.053 39.767 38.460 -1.243 0.000 1.295 283 Y HN 0.688 nan 8.280 nan 0.000 0.487 284 N N -0.230 118.326 118.700 -0.241 0.000 2.595 284 N HA 0.161 4.906 4.740 0.008 0.000 0.291 284 N C -1.643 173.868 175.510 0.001 0.000 1.706 284 N CA -0.242 52.749 53.050 -0.097 0.000 0.867 284 N CB 0.409 38.840 38.487 -0.094 0.000 1.414 284 N HN 0.592 nan 8.380 nan 0.000 0.492 285 D N -0.361 120.132 120.400 0.154 0.000 2.547 285 D HA 0.305 4.950 4.640 0.008 0.000 0.231 285 D C 0.213 176.599 176.300 0.143 0.000 1.099 285 D CA -0.470 53.562 54.000 0.053 0.000 0.901 285 D CB 1.424 42.256 40.800 0.053 0.000 1.478 285 D HN -0.116 nan 8.370 nan 0.000 0.471 286 F N 0.431 120.553 119.950 0.288 0.000 2.367 286 F HA 0.043 4.574 4.527 0.007 0.000 0.298 286 F C 1.470 177.350 175.800 0.133 0.000 1.094 286 F CA 0.414 58.557 58.000 0.238 0.000 1.409 286 F CB 0.325 39.541 39.000 0.361 0.000 1.064 286 F HN 0.116 nan 8.300 nan 0.000 0.528 287 S N -0.978 114.867 115.700 0.242 0.000 2.615 287 S HA 0.162 4.637 4.470 0.008 0.000 0.268 287 S C -0.224 174.287 174.600 -0.148 0.000 1.146 287 S CA -0.368 57.849 58.200 0.028 0.000 0.818 287 S CB 0.604 63.779 63.200 -0.042 0.000 1.111 287 S HN 0.178 nan 8.310 nan 0.000 0.465 288 D N 0.456 120.623 120.400 -0.389 0.000 2.347 288 D HA 0.068 4.713 4.640 0.008 0.000 0.215 288 D C 0.334 176.475 176.300 -0.265 0.000 0.976 288 D CA 0.928 54.672 54.000 -0.428 0.000 0.884 288 D CB -0.419 40.050 40.800 -0.551 0.000 0.915 288 D HN 0.518 nan 8.370 nan 0.000 0.526 289 H N -1.090 117.895 119.070 -0.141 0.000 2.502 289 H HA 0.381 4.942 4.556 0.008 0.000 0.338 289 H C -0.756 174.570 175.328 -0.003 0.000 1.155 289 H CA -0.527 55.492 56.048 -0.047 0.000 1.237 289 H CB 0.736 30.536 29.762 0.064 0.000 1.534 289 H HN -0.150 nan 8.280 nan 0.000 0.523 290 Y N 2.062 122.455 120.300 0.155 0.000 2.320 290 Y HA 0.232 4.789 4.550 0.012 0.000 0.324 290 Y C -1.925 173.895 175.900 -0.134 0.000 1.190 290 Y CA -2.837 55.250 58.100 -0.022 0.000 1.215 290 Y CB 0.409 38.810 38.460 -0.098 0.000 1.221 290 Y HN 0.538 nan 8.280 nan 0.000 0.486 291 P HA 0.144 nan 4.420 nan 0.000 0.274 291 P C -0.745 176.425 177.300 -0.216 0.000 1.237 291 P CA -0.014 62.747 63.100 -0.564 0.000 0.793 291 P CB 1.102 32.091 31.700 -1.184 0.000 0.977 292 I N 1.017 121.516 120.570 -0.118 0.000 2.441 292 I HA 0.377 4.552 4.170 0.008 0.000 0.295 292 I C 0.593 176.690 176.117 -0.032 0.000 0.994 292 I CA -0.888 60.372 61.300 -0.067 0.000 1.144 292 I CB 1.280 39.243 38.000 -0.060 0.000 1.314 292 I HN 0.363 nan 8.210 nan 0.000 0.445 293 K N 4.405 124.815 120.400 0.017 0.000 2.206 293 K HA 0.787 5.112 4.320 0.008 0.000 0.264 293 K C -0.981 175.640 176.600 0.035 0.000 0.967 293 K CA -0.424 55.921 56.287 0.097 0.000 0.844 293 K CB 1.702 34.332 32.500 0.217 0.000 1.099 293 K HN 0.790 nan 8.250 nan 0.000 0.441 294 A N 3.833 126.660 122.820 0.012 0.000 2.365 294 A HA 0.757 5.082 4.320 0.008 0.000 0.318 294 A C -1.632 175.956 177.584 0.007 0.000 1.091 294 A CA -0.644 51.307 52.037 -0.143 0.000 0.763 294 A CB 0.479 19.421 19.000 -0.096 0.000 1.248 294 A HN 0.827 nan 8.150 nan 0.000 0.442 295 Y N -1.709 118.601 120.300 0.018 0.000 2.814 295 Y HA 0.668 5.222 4.550 0.007 0.000 0.348 295 Y C -0.556 175.372 175.900 0.047 0.000 1.245 295 Y CA -1.054 57.064 58.100 0.029 0.000 1.086 295 Y CB 0.436 38.905 38.460 0.015 0.000 1.373 295 Y HN 0.461 nan 8.280 nan 0.000 0.451 296 S N 1.182 117.056 115.700 0.289 0.000 2.472 296 S HA 0.554 5.029 4.470 0.008 0.000 0.303 296 S C -0.853 173.917 174.600 0.283 0.000 1.099 296 S CA -1.237 57.092 58.200 0.215 0.000 1.077 296 S CB 1.409 64.688 63.200 0.131 0.000 1.031 296 S HN 0.531 nan 8.310 nan 0.000 0.487 297 K N 0.000 120.550 120.400 0.250 0.000 2.780 297 K HA 0.000 4.325 4.320 0.008 0.000 0.191 297 K CA 0.000 56.384 56.287 0.162 0.000 0.838 297 K CB 0.000 32.595 32.500 0.158 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543