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 2vka_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDDGRTTA NAAccILFPI LDDIQENLFD GAQcGEEVHE SLRLTFHDAI DATA SEQUENCE GFSPTLGGGG ADGSIIAFDT IETNFPANAG IDEIVSAQKP FVAKHNISAG DATA SEQUENCE DFIQFAGAVG VSNcPGGVRI PFFLGRPDAV AASPDHLVPE PFDSVDSILA DATA SEQUENCE RMGDAGFSPV EVVWLLASHS IAAADKVDPS IPGTPFDSTP GVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSFVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPALTA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 1.526 116.101 114.554 0.035 0.000 2.770 2 T HA 0.520 4.860 4.350 -0.017 0.000 0.283 2 T C 0.226 174.943 174.700 0.029 0.000 0.988 2 T CA -0.204 61.908 62.100 0.020 0.000 0.957 2 T CB 0.344 69.214 68.868 0.002 0.000 0.930 2 T HN 0.844 nan 8.240 nan 0.000 0.443 3 c N 1.953 120.571 118.600 0.030 0.000 2.560 3 c HA 0.196 4.756 4.570 -0.017 0.000 0.334 3 c C 2.098 176.192 174.090 0.007 0.000 1.404 3 c CA -0.540 55.818 56.329 0.049 0.000 2.410 3 c CB 0.171 42.748 42.510 0.111 0.000 2.268 3 c HN 0.844 nan 8.230 nan 0.000 0.673 4 D N 0.762 121.175 120.400 0.021 0.000 2.178 4 D HA -0.097 4.533 4.640 -0.017 0.000 0.202 4 D C 1.504 177.796 176.300 -0.014 0.000 0.974 4 D CA 1.319 55.324 54.000 0.008 0.000 0.841 4 D CB -0.375 40.438 40.800 0.022 0.000 0.953 4 D HN 0.744 nan 8.370 nan 0.000 0.478 5 D N -0.973 119.405 120.400 -0.035 0.000 2.328 5 D HA 0.058 4.688 4.640 -0.017 0.000 0.226 5 D C 1.478 177.723 176.300 -0.092 0.000 1.066 5 D CA 0.807 54.771 54.000 -0.061 0.000 0.861 5 D CB 0.087 40.843 40.800 -0.072 0.000 0.912 5 D HN 0.239 nan 8.370 nan 0.000 0.521 6 G N 0.726 109.473 108.800 -0.087 0.000 2.225 6 G HA2 -0.325 3.625 3.960 -0.017 0.000 0.254 6 G HA3 -0.325 3.625 3.960 -0.017 0.000 0.254 6 G C 0.460 175.278 174.900 -0.137 0.000 0.988 6 G CA -0.014 45.033 45.100 -0.088 0.000 0.625 6 G HN 0.449 nan 8.290 nan 0.000 0.527 7 R N 1.305 121.652 120.500 -0.255 0.000 2.694 7 R HA 0.482 4.812 4.340 -0.017 0.000 0.268 7 R C 0.784 176.938 176.300 -0.244 0.000 1.061 7 R CA 1.010 56.868 56.100 -0.402 0.000 1.133 7 R CB 0.364 30.072 30.300 -0.986 0.000 1.020 7 R HN 0.443 nan 8.270 nan 0.000 0.475 8 T N -1.840 112.648 114.554 -0.110 0.000 2.912 8 T HA 0.508 4.848 4.350 -0.017 0.000 0.288 8 T C -0.247 174.578 174.700 0.208 0.000 1.030 8 T CA -0.756 61.375 62.100 0.052 0.000 1.020 8 T CB 2.233 71.118 68.868 0.028 0.000 1.056 8 T HN 0.474 nan 8.240 nan 0.000 0.480 9 T N -0.496 114.175 114.554 0.195 0.000 2.894 9 T HA 0.604 4.944 4.350 -0.017 0.000 0.309 9 T C 1.236 175.988 174.700 0.085 0.000 1.208 9 T CA 0.046 62.250 62.100 0.173 0.000 1.016 9 T CB 1.213 70.200 68.868 0.198 0.000 1.192 9 T HN 0.938 nan 8.240 nan 0.000 0.491 10 A N 3.407 126.257 122.820 0.050 0.000 1.908 10 A HA 0.078 4.388 4.320 -0.017 0.000 0.218 10 A C 0.874 178.471 177.584 0.023 0.000 1.181 10 A CA 1.188 53.241 52.037 0.028 0.000 0.627 10 A CB -0.384 18.623 19.000 0.011 0.000 0.818 10 A HN 0.754 nan 8.150 nan 0.000 0.445 11 N N -1.069 117.640 118.700 0.015 0.000 2.392 11 N HA 0.499 5.229 4.740 -0.017 0.000 0.283 11 N C 0.704 176.226 175.510 0.020 0.000 1.003 11 N CA 0.477 53.534 53.050 0.011 0.000 0.892 11 N CB 1.746 40.230 38.487 -0.004 0.000 1.193 11 N HN 0.194 nan 8.380 nan 0.000 0.487 12 A N 2.249 125.085 122.820 0.026 0.000 1.940 12 A HA -0.134 4.176 4.320 -0.017 0.000 0.219 12 A C 2.021 179.620 177.584 0.025 0.000 1.176 12 A CA 1.977 54.035 52.037 0.035 0.000 0.631 12 A CB -0.547 18.471 19.000 0.031 0.000 0.814 12 A HN 0.727 nan 8.150 nan 0.000 0.446 13 A N -1.035 121.791 122.820 0.010 0.000 2.084 13 A HA -0.196 4.114 4.320 -0.017 0.000 0.221 13 A C 2.103 179.674 177.584 -0.021 0.000 1.161 13 A CA 1.681 53.718 52.037 -0.001 0.000 0.653 13 A CB -1.244 17.753 19.000 -0.004 0.000 0.802 13 A HN 0.648 nan 8.150 nan 0.000 0.457 14 c N -1.846 116.734 118.600 -0.032 0.000 2.456 14 c HA -0.053 4.507 4.570 -0.017 0.000 0.279 14 c C 2.638 176.649 174.090 -0.131 0.000 1.427 14 c CA 0.139 56.413 56.329 -0.092 0.000 1.778 14 c CB -2.025 40.425 42.510 -0.100 0.000 1.842 14 c HN 0.759 nan 8.230 nan 0.000 0.531 15 c N 2.053 120.653 118.600 -0.000 0.000 2.411 15 c HA -0.149 4.410 4.570 -0.017 0.000 0.279 15 c C 2.467 176.601 174.090 0.074 0.000 1.288 15 c CA 1.467 57.873 56.329 0.128 0.000 1.764 15 c CB -1.490 41.115 42.510 0.158 0.000 1.974 15 c HN 0.782 nan 8.230 nan 0.000 0.498 16 I N -0.537 120.027 120.570 -0.009 0.000 2.567 16 I HA -0.129 4.030 4.170 -0.017 0.000 0.257 16 I C 1.901 177.950 176.117 -0.113 0.000 1.184 16 I CA 1.792 63.078 61.300 -0.023 0.000 1.451 16 I CB -0.825 37.162 38.000 -0.022 0.000 1.089 16 I HN 0.221 nan 8.210 nan 0.000 0.441 17 L N -0.921 120.145 121.223 -0.262 0.000 2.376 17 L HA -0.022 4.308 4.340 -0.017 0.000 0.219 17 L C 2.137 178.842 176.870 -0.275 0.000 1.133 17 L CA 0.745 55.298 54.840 -0.477 0.000 0.816 17 L CB -0.532 41.072 42.059 -0.759 0.000 0.933 17 L HN 0.181 nan 8.230 nan 0.000 0.449 18 F N 0.516 120.440 119.950 -0.043 0.000 2.128 18 F HA -0.043 4.472 4.527 -0.019 0.000 0.295 18 F C -0.176 175.630 175.800 0.011 0.000 1.100 18 F CA 0.891 58.898 58.000 0.012 0.000 1.260 18 F CB -1.943 37.065 39.000 0.013 0.000 1.009 18 F HN 0.075 nan 8.300 nan 0.000 0.476 19 P HA -0.124 nan 4.420 nan 0.000 0.220 19 P C 1.762 179.067 177.300 0.008 0.000 1.148 19 P CA 1.505 64.670 63.100 0.109 0.000 0.803 19 P CB -0.083 31.688 31.700 0.118 0.000 0.782 20 I N -1.490 119.002 120.570 -0.129 0.000 2.233 20 I HA -0.179 3.981 4.170 -0.017 0.000 0.243 20 I C 2.257 178.409 176.117 0.059 0.000 1.093 20 I CA 0.766 61.912 61.300 -0.257 0.000 1.380 20 I CB -0.783 37.035 38.000 -0.303 0.000 1.067 20 I HN -0.077 nan 8.210 nan 0.000 0.413 21 L N 1.414 122.755 121.223 0.196 0.000 1.997 21 L HA -0.294 4.036 4.340 -0.017 0.000 0.216 21 L C 1.951 178.868 176.870 0.079 0.000 1.074 21 L CA 2.171 57.112 54.840 0.168 0.000 0.763 21 L CB -0.835 41.361 42.059 0.227 0.000 0.890 21 L HN 0.191 nan 8.230 nan 0.000 0.434 22 D N -0.592 119.877 120.400 0.114 0.000 2.097 22 D HA -0.201 4.429 4.640 -0.017 0.000 0.195 22 D C 1.916 178.275 176.300 0.098 0.000 0.989 22 D CA 1.454 55.512 54.000 0.097 0.000 0.827 22 D CB -0.396 40.468 40.800 0.106 0.000 0.966 22 D HN 0.475 nan 8.370 nan 0.000 0.456 23 D N 0.581 121.066 120.400 0.142 0.000 2.092 23 D HA -0.131 4.499 4.640 -0.017 0.000 0.193 23 D C 2.252 178.678 176.300 0.210 0.000 0.994 23 D CA 0.883 55.034 54.000 0.251 0.000 0.828 23 D CB -0.214 40.848 40.800 0.436 0.000 0.963 23 D HN 0.393 nan 8.370 nan 0.000 0.450 24 I N -1.491 119.076 120.570 -0.004 0.000 2.315 24 I HA -0.182 3.978 4.170 -0.017 0.000 0.248 24 I C 1.844 177.743 176.117 -0.364 0.000 1.117 24 I CA 0.922 61.980 61.300 -0.403 0.000 1.404 24 I CB -0.456 37.130 38.000 -0.690 0.000 1.071 24 I HN -0.055 nan 8.210 nan 0.000 0.419 25 Q N 1.439 121.165 119.800 -0.123 0.000 2.050 25 Q HA -0.265 4.065 4.340 -0.017 0.000 0.202 25 Q C 2.149 178.171 176.000 0.036 0.000 0.980 25 Q CA 2.404 58.217 55.803 0.015 0.000 0.840 25 Q CB -0.326 28.438 28.738 0.043 0.000 0.898 25 Q HN 0.749 nan 8.270 nan 0.000 0.424 26 E N 0.093 120.317 120.200 0.041 0.000 2.072 26 E HA -0.114 4.226 4.350 -0.017 0.000 0.190 26 E C 1.166 177.811 176.600 0.076 0.000 0.982 26 E CA 0.976 57.414 56.400 0.063 0.000 0.803 26 E CB 0.252 29.995 29.700 0.073 0.000 0.755 26 E HN 0.261 nan 8.360 nan 0.000 0.453 27 N N -0.410 118.356 118.700 0.110 0.000 2.227 27 N HA 0.023 4.753 4.740 -0.017 0.000 0.196 27 N C 1.226 176.870 175.510 0.222 0.000 1.142 27 N CA 0.107 53.280 53.050 0.205 0.000 0.887 27 N CB 0.814 39.488 38.487 0.312 0.000 1.022 27 N HN 0.175 nan 8.380 nan 0.000 0.500 28 L N -0.729 120.434 121.223 -0.099 0.000 2.445 28 L HA 0.338 4.667 4.340 -0.017 0.000 0.207 28 L C 0.419 177.179 176.870 -0.184 0.000 1.053 28 L CA 1.100 55.730 54.840 -0.350 0.000 0.841 28 L CB -0.021 41.406 42.059 -1.052 0.000 1.074 28 L HN -0.183 nan 8.230 nan 0.000 0.479 29 F N 0.185 120.092 119.950 -0.071 0.000 2.639 29 F HA 0.301 4.825 4.527 -0.004 0.000 0.300 29 F C 0.561 176.329 175.800 -0.054 0.000 1.109 29 F CA -0.786 57.163 58.000 -0.084 0.000 1.335 29 F CB -1.025 37.903 39.000 -0.121 0.000 1.014 29 F HN 0.089 nan 8.300 nan 0.000 0.537 30 D N 1.248 121.720 120.400 0.120 0.000 2.699 30 D HA -0.153 4.476 4.640 -0.017 0.000 0.239 30 D C 1.040 177.376 176.300 0.061 0.000 1.136 30 D CA 1.078 55.123 54.000 0.075 0.000 0.668 30 D CB -1.118 39.716 40.800 0.056 0.000 1.060 30 D HN 0.713 nan 8.370 nan 0.000 0.429 31 G N -0.357 108.483 108.800 0.067 0.000 2.291 31 G HA2 0.158 4.108 3.960 -0.017 0.000 0.271 31 G HA3 0.158 4.108 3.960 -0.017 0.000 0.271 31 G C 0.827 175.756 174.900 0.049 0.000 1.099 31 G CA 0.899 46.028 45.100 0.050 0.000 0.919 31 G HN 1.878 nan 8.290 nan 0.000 0.496 32 A N -1.726 121.145 122.820 0.085 0.000 2.869 32 A HA -0.144 4.165 4.320 -0.017 0.000 0.280 32 A C 0.789 178.370 177.584 -0.007 0.000 1.458 32 A CA 2.367 54.441 52.037 0.062 0.000 0.776 32 A CB -1.715 17.303 19.000 0.030 0.000 1.028 32 A HN 1.465 nan 8.150 nan 0.000 0.547 33 Q N -1.463 118.328 119.800 -0.014 0.000 2.221 33 Q HA 0.463 4.793 4.340 -0.017 0.000 0.242 33 Q C 0.449 176.350 176.000 -0.164 0.000 0.940 33 Q CA 0.009 55.770 55.803 -0.070 0.000 0.896 33 Q CB 1.720 30.427 28.738 -0.051 0.000 1.226 33 Q HN 0.924 nan 8.270 nan 0.000 0.463 34 c N 2.691 121.195 118.600 -0.161 0.000 2.694 34 c HA 0.566 5.126 4.570 -0.017 0.000 0.517 34 c C 0.606 174.530 174.090 -0.278 0.000 1.184 34 c CA -0.353 55.852 56.329 -0.206 0.000 1.476 34 c CB -1.865 40.587 42.510 -0.096 0.000 1.743 34 c HN 0.830 nan 8.230 nan 0.000 0.612 35 G N 1.303 109.862 108.800 -0.402 0.000 3.122 35 G HA2 0.319 4.269 3.960 -0.017 0.000 0.180 35 G HA3 0.319 4.269 3.960 -0.017 0.000 0.180 35 G C 0.545 174.963 174.900 -0.802 0.000 1.279 35 G CA 0.071 44.874 45.100 -0.494 0.000 0.987 35 G HN 0.376 nan 8.290 nan 0.000 0.589 36 E N -0.106 119.840 120.200 -0.424 0.000 2.085 36 E HA -0.133 4.207 4.350 -0.017 0.000 0.194 36 E C 2.191 178.684 176.600 -0.180 0.000 0.994 36 E CA 2.126 58.365 56.400 -0.268 0.000 0.801 36 E CB -0.148 29.499 29.700 -0.088 0.000 0.743 36 E HN 0.515 nan 8.360 nan 0.000 0.453 37 E N -0.514 119.625 120.200 -0.102 0.000 2.077 37 E HA -0.132 4.208 4.350 -0.017 0.000 0.193 37 E C 2.187 178.819 176.600 0.052 0.000 0.989 37 E CA 1.318 57.755 56.400 0.063 0.000 0.800 37 E CB -0.275 29.553 29.700 0.213 0.000 0.746 37 E HN 0.116 nan 8.360 nan 0.000 0.452 38 V N 1.024 120.780 119.914 -0.264 0.000 2.287 38 V HA -0.325 3.785 4.120 -0.017 0.000 0.248 38 V C 1.904 177.912 176.094 -0.143 0.000 1.053 38 V CA 2.321 64.310 62.300 -0.518 0.000 1.027 38 V CB -0.688 30.720 31.823 -0.691 0.000 0.646 38 V HN 0.422 nan 8.190 nan 0.000 0.447 39 H N -0.375 118.613 119.070 -0.138 0.000 2.353 39 H HA -0.172 4.364 4.556 -0.033 0.000 0.300 39 H C 2.434 177.741 175.328 -0.036 0.000 1.090 39 H CA 1.518 57.512 56.048 -0.090 0.000 1.327 39 H CB 0.072 29.772 29.762 -0.104 0.000 1.383 39 H HN 0.501 nan 8.280 nan 0.000 0.508 40 E N 0.538 120.798 120.200 0.101 0.000 2.077 40 E HA -0.125 4.214 4.350 -0.017 0.000 0.193 40 E C 2.364 179.018 176.600 0.091 0.000 0.989 40 E CA 1.189 57.634 56.400 0.076 0.000 0.800 40 E CB 0.087 29.826 29.700 0.065 0.000 0.746 40 E HN 0.317 nan 8.360 nan 0.000 0.452 41 S N 0.820 116.589 115.700 0.114 0.000 2.406 41 S HA -0.107 4.353 4.470 -0.017 0.000 0.228 41 S C 1.841 176.506 174.600 0.108 0.000 1.020 41 S CA 0.433 58.716 58.200 0.138 0.000 0.965 41 S CB -0.092 63.249 63.200 0.235 0.000 0.798 41 S HN 0.133 nan 8.310 nan 0.000 0.488 42 L N 2.323 123.596 121.223 0.084 0.000 2.027 42 L HA 0.067 4.397 4.340 -0.017 0.000 0.206 42 L C 2.311 179.285 176.870 0.174 0.000 1.074 42 L CA 1.685 56.590 54.840 0.108 0.000 0.745 42 L CB -0.602 41.512 42.059 0.092 0.000 0.898 42 L HN 0.126 nan 8.230 nan 0.000 0.433 43 R N -0.863 119.735 120.500 0.164 0.000 2.091 43 R HA -0.216 4.114 4.340 -0.017 0.000 0.238 43 R C 2.304 178.736 176.300 0.220 0.000 1.136 43 R CA 1.956 58.182 56.100 0.209 0.000 0.959 43 R CB -0.509 29.842 30.300 0.084 0.000 0.856 43 R HN 0.407 nan 8.270 nan 0.000 0.437 44 L N 1.024 122.331 121.223 0.139 0.000 2.079 44 L HA -0.189 4.141 4.340 -0.017 0.000 0.210 44 L C 2.438 179.439 176.870 0.218 0.000 1.081 44 L CA 2.518 57.450 54.840 0.154 0.000 0.752 44 L CB -0.786 41.352 42.059 0.130 0.000 0.896 44 L HN 0.452 nan 8.230 nan 0.000 0.433 45 T N -3.264 111.419 114.554 0.216 0.000 2.720 45 T HA -0.297 4.043 4.350 -0.017 0.000 0.268 45 T C 1.842 176.713 174.700 0.285 0.000 1.037 45 T CA 1.679 63.909 62.100 0.216 0.000 1.144 45 T CB -1.054 67.916 68.868 0.170 0.000 0.864 45 T HN 0.308 nan 8.240 nan 0.000 0.444 46 F N 2.080 122.139 119.950 0.181 0.000 2.163 46 F HA 0.057 4.573 4.527 -0.018 0.000 0.297 46 F C 2.477 178.404 175.800 0.212 0.000 1.094 46 F CA 1.018 59.126 58.000 0.179 0.000 1.290 46 F CB -0.720 38.397 39.000 0.196 0.000 1.017 46 F HN 0.294 nan 8.300 nan 0.000 0.483 47 H N -1.300 117.737 119.070 -0.055 0.000 2.457 47 H HA -0.123 4.424 4.556 -0.015 0.000 0.294 47 H C 1.535 176.842 175.328 -0.035 0.000 1.064 47 H CA 1.208 57.169 56.048 -0.144 0.000 1.330 47 H CB -0.027 29.742 29.762 0.011 0.000 1.395 47 H HN 0.325 nan 8.280 nan 0.000 0.541 48 D N 0.737 121.232 120.400 0.159 0.000 2.085 48 D HA -0.064 4.566 4.640 -0.017 0.000 0.199 48 D C 2.372 178.739 176.300 0.112 0.000 0.981 48 D CA 1.313 55.399 54.000 0.144 0.000 0.834 48 D CB -0.150 40.748 40.800 0.164 0.000 0.992 48 D HN 0.243 nan 8.370 nan 0.000 0.457 49 A N 0.073 122.963 122.820 0.115 0.000 1.972 49 A HA -0.095 4.215 4.320 -0.017 0.000 0.219 49 A C 2.189 179.844 177.584 0.119 0.000 1.169 49 A CA 0.956 53.067 52.037 0.124 0.000 0.635 49 A CB -0.685 18.416 19.000 0.169 0.000 0.810 49 A HN 0.366 nan 8.150 nan 0.000 0.446 50 I N 0.336 120.906 120.570 -0.001 0.000 3.001 50 I HA 0.014 4.174 4.170 -0.017 0.000 0.268 50 I C 1.604 177.753 176.117 0.053 0.000 1.267 50 I CA 0.218 61.509 61.300 -0.015 0.000 1.472 50 I CB -0.561 37.161 38.000 -0.463 0.000 1.089 50 I HN 0.172 nan 8.210 nan 0.000 0.468 51 G N 0.838 109.683 108.800 0.074 0.000 3.003 51 G HA2 0.151 4.101 3.960 -0.017 0.000 0.266 51 G HA3 0.151 4.101 3.960 -0.017 0.000 0.266 51 G C -0.657 174.375 174.900 0.220 0.000 0.755 51 G CA -0.041 45.133 45.100 0.123 0.000 2.061 51 G HN 0.216 nan 8.290 nan 0.000 0.599 52 F N 1.386 121.347 119.950 0.018 0.000 2.689 52 F HA 0.562 5.079 4.527 -0.016 0.000 0.332 52 F C -0.774 175.029 175.800 0.005 0.000 1.209 52 F CA -1.072 56.940 58.000 0.019 0.000 1.028 52 F CB 1.987 41.007 39.000 0.033 0.000 1.291 52 F HN 0.112 nan 8.300 nan 0.000 0.500 53 S N 7.614 123.013 115.700 -0.502 0.000 2.720 53 S HA 0.459 4.919 4.470 -0.017 0.000 0.278 53 S C -2.348 171.964 174.600 -0.481 0.000 1.172 53 S CA -1.242 56.735 58.200 -0.371 0.000 1.019 53 S CB 1.700 64.797 63.200 -0.172 0.000 1.049 53 S HN 0.402 nan 8.310 nan 0.000 0.483 54 P HA -0.120 nan 4.420 nan 0.000 0.216 54 P C 1.448 178.627 177.300 -0.203 0.000 1.157 54 P CA 1.445 64.352 63.100 -0.322 0.000 0.880 54 P CB 0.134 31.719 31.700 -0.191 0.000 0.791 55 T N -2.135 112.329 114.554 -0.151 0.000 3.014 55 T HA 0.077 4.417 4.350 -0.017 0.000 0.263 55 T C 1.456 176.098 174.700 -0.097 0.000 1.078 55 T CA 0.700 62.739 62.100 -0.101 0.000 1.135 55 T CB -0.384 68.442 68.868 -0.070 0.000 0.895 55 T HN -0.051 nan 8.240 nan 0.000 0.480 56 L N -0.587 120.568 121.223 -0.114 0.000 2.470 56 L HA 0.410 4.740 4.340 -0.017 0.000 0.219 56 L C 1.442 178.253 176.870 -0.098 0.000 1.071 56 L CA 0.218 55.004 54.840 -0.091 0.000 0.850 56 L CB 0.025 42.039 42.059 -0.075 0.000 1.040 56 L HN 0.478 nan 8.230 nan 0.000 0.475 57 G N -0.337 108.376 108.800 -0.144 0.000 2.428 57 G HA2 0.251 4.201 3.960 -0.017 0.000 0.202 57 G HA3 0.251 4.201 3.960 -0.017 0.000 0.202 57 G C -0.035 174.805 174.900 -0.099 0.000 1.247 57 G CA -0.400 44.626 45.100 -0.124 0.000 1.020 57 G HN 0.730 nan 8.290 nan 0.000 0.529 58 G N -2.074 106.713 108.800 -0.021 0.000 2.895 58 G HA2 0.483 4.433 3.960 -0.017 0.000 0.686 58 G HA3 0.483 4.433 3.960 -0.017 0.000 0.686 58 G C 0.918 175.914 174.900 0.160 0.000 1.108 58 G CA 0.864 46.002 45.100 0.063 0.000 0.761 58 G HN 2.416 nan 8.290 nan 0.000 0.611 59 G N 0.516 109.433 108.800 0.196 0.000 3.371 59 G HA2 0.608 4.558 3.960 -0.017 0.000 0.248 59 G HA3 0.608 4.558 3.960 -0.017 0.000 0.248 59 G C 1.684 176.739 174.900 0.259 0.000 1.161 59 G CA 1.535 46.780 45.100 0.241 0.000 0.796 59 G HN 2.557 nan 8.290 nan 0.000 0.539 60 G N 0.572 109.563 108.800 0.319 0.000 2.629 60 G HA2 0.002 3.952 3.960 -0.017 0.000 0.313 60 G HA3 0.002 3.952 3.960 -0.017 0.000 0.313 60 G C 0.894 175.864 174.900 0.116 0.000 1.217 60 G CA 0.452 45.655 45.100 0.171 0.000 0.994 60 G HN 1.449 nan 8.290 nan 0.000 0.549 61 A N 1.391 124.243 122.820 0.054 0.000 2.990 61 A HA 0.542 4.852 4.320 -0.017 0.000 0.282 61 A C 0.874 178.518 177.584 0.101 0.000 1.688 61 A CA 1.169 53.259 52.037 0.089 0.000 1.391 61 A CB -0.381 18.662 19.000 0.072 0.000 1.112 61 A HN 1.096 nan 8.150 nan 0.000 0.588 62 D N -0.073 120.405 120.400 0.130 0.000 2.525 62 D HA 0.205 4.835 4.640 -0.017 0.000 0.231 62 D C 0.960 177.349 176.300 0.148 0.000 1.216 62 D CA 0.626 54.707 54.000 0.135 0.000 0.813 62 D CB -0.436 40.453 40.800 0.149 0.000 1.108 62 D HN 0.982 nan 8.370 nan 0.000 0.524 63 G N 0.962 109.855 108.800 0.155 0.000 2.159 63 G HA2 -0.372 3.578 3.960 -0.017 0.000 0.256 63 G HA3 -0.372 3.578 3.960 -0.017 0.000 0.256 63 G C 1.226 176.207 174.900 0.135 0.000 0.977 63 G CA 1.053 46.238 45.100 0.142 0.000 0.652 63 G HN 0.755 nan 8.290 nan 0.000 0.531 64 S N -0.286 115.535 115.700 0.201 0.000 2.399 64 S HA 0.057 4.517 4.470 -0.017 0.000 0.231 64 S C 2.235 176.984 174.600 0.249 0.000 1.022 64 S CA 1.338 59.734 58.200 0.327 0.000 0.983 64 S CB -0.169 63.258 63.200 0.378 0.000 0.803 64 S HN 0.855 nan 8.310 nan 0.000 0.480 65 I N 0.604 121.278 120.570 0.173 0.000 2.454 65 I HA -0.081 4.079 4.170 -0.017 0.000 0.254 65 I C 1.899 178.062 176.117 0.078 0.000 1.156 65 I CA 1.197 62.572 61.300 0.124 0.000 1.433 65 I CB -0.040 38.039 38.000 0.132 0.000 1.082 65 I HN 0.356 nan 8.210 nan 0.000 0.432 66 I N -0.027 120.581 120.570 0.062 0.000 2.385 66 I HA -0.083 4.077 4.170 -0.017 0.000 0.244 66 I C 2.660 178.732 176.117 -0.076 0.000 1.089 66 I CA 0.913 62.219 61.300 0.009 0.000 1.410 66 I CB -0.548 37.463 38.000 0.019 0.000 1.117 66 I HN 0.113 nan 8.210 nan 0.000 0.429 67 A N 0.966 123.694 122.820 -0.154 0.000 1.940 67 A HA -0.132 4.178 4.320 -0.017 0.000 0.219 67 A C 1.255 178.444 177.584 -0.658 0.000 1.176 67 A CA 1.612 53.375 52.037 -0.457 0.000 0.631 67 A CB -0.671 17.936 19.000 -0.655 0.000 0.814 67 A HN 0.437 nan 8.150 nan 0.000 0.446 68 F N 0.528 120.483 119.950 0.008 0.000 2.928 68 F HA 0.177 4.694 4.527 -0.017 0.000 0.337 68 F C 1.028 176.799 175.800 -0.048 0.000 1.259 68 F CA -0.815 57.178 58.000 -0.012 0.000 1.267 68 F CB 0.333 39.334 39.000 0.001 0.000 0.986 68 F HN 0.304 nan 8.300 nan 0.000 0.507 69 D N -1.528 118.892 120.400 0.034 0.000 2.178 69 D HA -0.173 4.457 4.640 -0.017 0.000 0.201 69 D C 1.700 177.985 176.300 -0.026 0.000 0.980 69 D CA 1.492 55.491 54.000 -0.002 0.000 0.842 69 D CB -0.873 39.921 40.800 -0.009 0.000 0.948 69 D HN 0.199 nan 8.370 nan 0.000 0.472 70 T N 0.729 115.284 114.554 0.001 0.000 2.737 70 T HA -0.106 4.234 4.350 -0.017 0.000 0.269 70 T C 1.807 176.484 174.700 -0.039 0.000 1.040 70 T CA 1.118 63.216 62.100 -0.003 0.000 1.142 70 T CB 0.011 68.895 68.868 0.026 0.000 0.861 70 T HN 0.165 nan 8.240 nan 0.000 0.456 71 I N 1.023 121.562 120.570 -0.052 0.000 2.270 71 I HA 0.051 4.211 4.170 -0.017 0.000 0.239 71 I C 2.442 178.239 176.117 -0.534 0.000 1.080 71 I CA 1.098 62.303 61.300 -0.158 0.000 1.383 71 I CB -1.290 36.676 38.000 -0.057 0.000 1.097 71 I HN 0.295 nan 8.210 nan 0.000 0.420 72 E N 0.725 120.597 120.200 -0.547 0.000 2.150 72 E HA -0.160 4.180 4.350 -0.017 0.000 0.193 72 E C 1.924 178.150 176.600 -0.623 0.000 0.985 72 E CA 1.773 57.610 56.400 -0.937 0.000 0.814 72 E CB -0.121 29.392 29.700 -0.312 0.000 0.752 72 E HN 0.558 nan 8.360 nan 0.000 0.466 73 T N -1.226 113.166 114.554 -0.271 0.000 3.113 73 T HA -0.048 4.292 4.350 -0.017 0.000 0.263 73 T C 1.419 176.075 174.700 -0.073 0.000 1.143 73 T CA 0.569 62.605 62.100 -0.107 0.000 1.090 73 T CB -0.181 68.665 68.868 -0.036 0.000 0.922 73 T HN 0.070 nan 8.240 nan 0.000 0.521 74 N N -0.225 118.386 118.700 -0.148 0.000 2.457 74 N HA 0.000 4.730 4.740 -0.017 0.000 0.180 74 N C -0.655 174.965 175.510 0.184 0.000 1.050 74 N CA 0.084 53.135 53.050 0.002 0.000 0.906 74 N CB -0.060 38.435 38.487 0.014 0.000 0.968 74 N HN 0.283 nan 8.380 nan 0.000 0.445 75 F N 1.674 121.678 119.950 0.091 0.000 2.504 75 F HA 0.208 4.725 4.527 -0.017 0.000 0.369 75 F C -1.136 174.735 175.800 0.117 0.000 1.082 75 F CA -2.843 55.217 58.000 0.101 0.000 1.216 75 F CB 0.115 39.173 39.000 0.097 0.000 1.108 75 F HN 0.002 nan 8.300 nan 0.000 0.554 76 P HA -0.233 nan 4.420 nan 0.000 0.216 76 P C 1.338 178.792 177.300 0.257 0.000 1.153 76 P CA 2.137 65.386 63.100 0.249 0.000 0.858 76 P CB 0.007 31.850 31.700 0.237 0.000 0.789 77 A N -0.495 122.481 122.820 0.259 0.000 2.125 77 A HA -0.142 4.168 4.320 -0.017 0.000 0.219 77 A C 1.838 179.615 177.584 0.321 0.000 1.156 77 A CA 1.281 53.458 52.037 0.234 0.000 0.671 77 A CB -1.094 17.979 19.000 0.122 0.000 0.794 77 A HN 0.142 nan 8.150 nan 0.000 0.459 78 N N 0.316 119.205 118.700 0.315 0.000 2.314 78 N HA 0.232 4.961 4.740 -0.017 0.000 0.200 78 N C 0.305 175.918 175.510 0.172 0.000 1.135 78 N CA 0.617 53.841 53.050 0.289 0.000 0.835 78 N CB -0.045 38.587 38.487 0.241 0.000 0.989 78 N HN 0.427 nan 8.380 nan 0.000 0.478 79 A N -0.095 122.830 122.820 0.175 0.000 2.566 79 A HA 0.389 4.699 4.320 -0.017 0.000 0.245 79 A C 1.507 179.147 177.584 0.094 0.000 1.056 79 A CA 0.863 52.978 52.037 0.130 0.000 0.757 79 A CB -0.379 18.709 19.000 0.147 0.000 0.979 79 A HN 0.466 nan 8.150 nan 0.000 0.508 80 G N 1.815 110.655 108.800 0.067 0.000 2.225 80 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.254 80 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.254 80 G C 0.879 175.794 174.900 0.025 0.000 0.988 80 G CA 0.612 45.739 45.100 0.044 0.000 0.625 80 G HN 0.875 nan 8.290 nan 0.000 0.527 81 I N 1.925 122.506 120.570 0.020 0.000 2.761 81 I HA 0.011 4.171 4.170 -0.017 0.000 0.261 81 I C 2.534 178.665 176.117 0.024 0.000 1.198 81 I CA 1.702 63.002 61.300 -0.000 0.000 1.482 81 I CB -0.083 37.900 38.000 -0.028 0.000 1.100 81 I HN 0.391 nan 8.210 nan 0.000 0.445 82 D N 0.539 120.956 120.400 0.029 0.000 2.172 82 D HA -0.343 4.287 4.640 -0.017 0.000 0.196 82 D C 1.797 178.115 176.300 0.030 0.000 0.999 82 D CA 1.597 55.613 54.000 0.027 0.000 0.856 82 D CB -0.625 40.189 40.800 0.023 0.000 0.934 82 D HN 0.488 nan 8.370 nan 0.000 0.453 83 E N -0.323 119.896 120.200 0.032 0.000 2.038 83 E HA -0.198 4.142 4.350 -0.017 0.000 0.195 83 E C 2.046 178.675 176.600 0.048 0.000 1.000 83 E CA 0.883 57.304 56.400 0.036 0.000 0.803 83 E CB -0.192 29.528 29.700 0.033 0.000 0.750 83 E HN 0.302 nan 8.360 nan 0.000 0.448 84 I N 0.150 120.751 120.570 0.052 0.000 2.439 84 I HA -0.165 3.995 4.170 -0.017 0.000 0.251 84 I C 2.026 178.193 176.117 0.083 0.000 1.139 84 I CA 0.637 61.981 61.300 0.073 0.000 1.438 84 I CB 0.042 38.089 38.000 0.078 0.000 1.085 84 I HN 0.005 nan 8.210 nan 0.000 0.427 85 V N -0.409 119.544 119.914 0.066 0.000 2.287 85 V HA -0.306 3.804 4.120 -0.017 0.000 0.248 85 V C 2.658 178.783 176.094 0.051 0.000 1.053 85 V CA 2.150 64.487 62.300 0.062 0.000 1.027 85 V CB -0.995 30.854 31.823 0.044 0.000 0.646 85 V HN 0.532 nan 8.190 nan 0.000 0.447 86 S N -0.421 115.304 115.700 0.041 0.000 2.359 86 S HA -0.239 4.221 4.470 -0.017 0.000 0.224 86 S C 2.121 176.753 174.600 0.052 0.000 1.035 86 S CA 1.801 60.020 58.200 0.032 0.000 1.018 86 S CB -0.389 62.828 63.200 0.027 0.000 0.876 86 S HN 0.640 nan 8.310 nan 0.000 0.448 87 A N 0.463 123.333 122.820 0.083 0.000 1.930 87 A HA -0.085 4.225 4.320 -0.017 0.000 0.217 87 A C 2.122 179.846 177.584 0.233 0.000 1.175 87 A CA 1.438 53.558 52.037 0.139 0.000 0.627 87 A CB -0.545 18.534 19.000 0.130 0.000 0.815 87 A HN 0.693 nan 8.150 nan 0.000 0.443 88 Q N -0.947 118.957 119.800 0.173 0.000 2.269 88 Q HA -0.052 4.278 4.340 -0.017 0.000 0.201 88 Q C 2.061 178.077 176.000 0.027 0.000 0.946 88 Q CA 0.994 56.900 55.803 0.171 0.000 0.877 88 Q CB -0.062 28.800 28.738 0.208 0.000 0.963 88 Q HN 0.689 nan 8.270 nan 0.000 0.472 89 K N 0.814 121.218 120.400 0.006 0.000 2.063 89 K HA -0.140 4.170 4.320 -0.017 0.000 0.208 89 K C -0.918 175.613 176.600 -0.115 0.000 1.048 89 K CA 1.140 57.386 56.287 -0.068 0.000 0.928 89 K CB -0.458 32.016 32.500 -0.045 0.000 0.713 89 K HN 0.077 nan 8.250 nan 0.000 0.442 90 P HA -0.121 nan 4.420 nan 0.000 0.217 90 P C 0.826 177.944 177.300 -0.304 0.000 1.150 90 P CA 1.205 64.173 63.100 -0.221 0.000 0.832 90 P CB -0.057 31.470 31.700 -0.288 0.000 0.787 91 F N -0.608 119.180 119.950 -0.270 0.000 2.102 91 F HA -0.183 4.335 4.527 -0.014 0.000 0.298 91 F C 2.375 177.946 175.800 -0.381 0.000 1.105 91 F CA 1.180 59.000 58.000 -0.300 0.000 1.239 91 F CB -1.559 37.171 39.000 -0.451 0.000 0.991 91 F HN -0.276 nan 8.300 nan 0.000 0.474 92 V N 0.084 119.763 119.914 -0.392 0.000 2.287 92 V HA -0.335 3.775 4.120 -0.017 0.000 0.248 92 V C 2.574 178.595 176.094 -0.122 0.000 1.053 92 V CA 1.852 63.998 62.300 -0.256 0.000 1.027 92 V CB -1.483 30.206 31.823 -0.222 0.000 0.646 92 V HN 0.384 nan 8.190 nan 0.000 0.447 93 A N -0.180 122.554 122.820 -0.143 0.000 1.902 93 A HA -0.267 4.043 4.320 -0.017 0.000 0.217 93 A C 2.366 179.864 177.584 -0.144 0.000 1.181 93 A CA 2.210 54.173 52.037 -0.124 0.000 0.623 93 A CB -0.489 18.435 19.000 -0.128 0.000 0.818 93 A HN 0.549 nan 8.150 nan 0.000 0.443 94 K N -1.353 118.914 120.400 -0.220 0.000 2.057 94 K HA -0.119 4.191 4.320 -0.017 0.000 0.206 94 K C 0.541 176.930 176.600 -0.351 0.000 1.050 94 K CA 0.986 57.069 56.287 -0.339 0.000 0.935 94 K CB -0.149 32.033 32.500 -0.531 0.000 0.715 94 K HN 0.628 nan 8.250 nan 0.000 0.439 95 H N -0.336 118.720 119.070 -0.023 0.000 2.585 95 H HA 0.110 4.656 4.556 -0.017 0.000 0.338 95 H C -0.234 175.101 175.328 0.012 0.000 1.295 95 H CA -0.473 55.587 56.048 0.020 0.000 1.356 95 H CB 1.095 30.908 29.762 0.086 0.000 1.736 95 H HN 0.245 nan 8.280 nan 0.000 0.629 96 N N 1.080 119.884 118.700 0.173 0.000 2.735 96 N HA 0.154 4.884 4.740 -0.017 0.000 0.312 96 N C -0.522 175.038 175.510 0.082 0.000 1.843 96 N CA -0.248 52.856 53.050 0.089 0.000 0.945 96 N CB -0.219 38.302 38.487 0.056 0.000 1.299 96 N HN 0.525 nan 8.380 nan 0.000 0.489 97 I N -2.414 118.222 120.570 0.110 0.000 2.785 97 I HA 0.648 4.808 4.170 -0.017 0.000 0.302 97 I C 0.118 176.308 176.117 0.122 0.000 1.069 97 I CA -1.072 60.292 61.300 0.107 0.000 1.045 97 I CB 2.153 40.217 38.000 0.106 0.000 1.236 97 I HN 0.071 nan 8.210 nan 0.000 0.429 98 S N 3.306 119.075 115.700 0.115 0.000 2.584 98 S HA 0.371 4.831 4.470 -0.017 0.000 0.270 98 S C 1.246 175.942 174.600 0.160 0.000 1.346 98 S CA -0.059 58.205 58.200 0.107 0.000 1.018 98 S CB 1.458 64.714 63.200 0.093 0.000 0.899 98 S HN 1.015 nan 8.310 nan 0.000 0.542 99 A N 2.441 125.335 122.820 0.123 0.000 1.940 99 A HA 0.089 4.399 4.320 -0.017 0.000 0.219 99 A C 2.212 179.926 177.584 0.217 0.000 1.176 99 A CA 1.763 53.894 52.037 0.157 0.000 0.631 99 A CB -1.801 17.243 19.000 0.074 0.000 0.814 99 A HN 1.148 nan 8.150 nan 0.000 0.446 100 G N -0.309 108.596 108.800 0.175 0.000 2.418 100 G HA2 -0.238 3.711 3.960 -0.017 0.000 0.217 100 G HA3 -0.238 3.711 3.960 -0.017 0.000 0.217 100 G C 1.161 176.197 174.900 0.228 0.000 1.158 100 G CA 1.229 46.438 45.100 0.181 0.000 0.771 100 G HN 0.453 nan 8.290 nan 0.000 0.545 101 D N -0.140 120.404 120.400 0.241 0.000 2.117 101 D HA -0.095 4.534 4.640 -0.017 0.000 0.197 101 D C 1.952 178.484 176.300 0.386 0.000 0.987 101 D CA 0.483 54.689 54.000 0.342 0.000 0.829 101 D CB -0.396 40.575 40.800 0.284 0.000 0.961 101 D HN 0.291 nan 8.370 nan 0.000 0.460 102 F N 1.209 121.275 119.950 0.193 0.000 2.102 102 F HA -0.132 4.385 4.527 -0.017 0.000 0.298 102 F C 2.180 178.076 175.800 0.161 0.000 1.105 102 F CA 1.156 59.254 58.000 0.162 0.000 1.239 102 F CB -0.186 38.886 39.000 0.119 0.000 0.991 102 F HN -0.120 nan 8.300 nan 0.000 0.474 103 I N 0.072 120.820 120.570 0.298 0.000 2.127 103 I HA -0.347 3.813 4.170 -0.017 0.000 0.241 103 I C 2.399 178.576 176.117 0.099 0.000 1.075 103 I CA 1.211 62.629 61.300 0.196 0.000 1.334 103 I CB -0.660 37.476 38.000 0.227 0.000 1.040 103 I HN 0.236 nan 8.210 nan 0.000 0.405 104 Q N 0.003 119.915 119.800 0.187 0.000 2.079 104 Q HA -0.197 4.133 4.340 -0.017 0.000 0.200 104 Q C 2.139 178.204 176.000 0.108 0.000 0.974 104 Q CA 1.646 57.582 55.803 0.221 0.000 0.840 104 Q CB -0.693 28.263 28.738 0.363 0.000 0.898 104 Q HN 0.455 nan 8.270 nan 0.000 0.430 105 F N 1.407 121.206 119.950 -0.253 0.000 2.102 105 F HA -0.156 4.365 4.527 -0.009 0.000 0.298 105 F C 2.204 177.667 175.800 -0.562 0.000 1.105 105 F CA 1.401 58.905 58.000 -0.828 0.000 1.239 105 F CB -0.498 37.872 39.000 -1.050 0.000 0.991 105 F HN 0.054 nan 8.300 nan 0.000 0.474 106 A N 0.187 122.662 122.820 -0.575 0.000 1.908 106 A HA -0.070 4.239 4.320 -0.017 0.000 0.218 106 A C 2.508 180.006 177.584 -0.143 0.000 1.181 106 A CA 1.750 53.487 52.037 -0.501 0.000 0.627 106 A CB -1.814 16.812 19.000 -0.623 0.000 0.818 106 A HN 0.518 nan 8.150 nan 0.000 0.445 107 G N -0.601 108.131 108.800 -0.112 0.000 2.418 107 G HA2 0.003 3.953 3.960 -0.017 0.000 0.217 107 G HA3 0.003 3.953 3.960 -0.017 0.000 0.217 107 G C 1.745 176.559 174.900 -0.143 0.000 1.158 107 G CA 1.495 46.559 45.100 -0.060 0.000 0.771 107 G HN 0.797 nan 8.290 nan 0.000 0.545 108 A N 0.102 122.804 122.820 -0.197 0.000 1.873 108 A HA 0.110 4.420 4.320 -0.017 0.000 0.215 108 A C 2.611 180.004 177.584 -0.319 0.000 1.186 108 A CA 1.749 53.649 52.037 -0.229 0.000 0.616 108 A CB -0.703 18.175 19.000 -0.204 0.000 0.823 108 A HN 0.244 nan 8.150 nan 0.000 0.442 109 V N 0.135 119.763 119.914 -0.476 0.000 2.287 109 V HA -0.239 3.871 4.120 -0.017 0.000 0.248 109 V C 2.834 178.762 176.094 -0.277 0.000 1.053 109 V CA 2.111 64.165 62.300 -0.410 0.000 1.027 109 V CB -1.547 29.947 31.823 -0.549 0.000 0.646 109 V HN 0.623 nan 8.190 nan 0.000 0.447 110 G N -0.329 108.269 108.800 -0.336 0.000 2.459 110 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.217 110 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.217 110 G C 1.695 176.313 174.900 -0.469 0.000 1.183 110 G CA 1.276 45.917 45.100 -0.765 0.000 0.776 110 G HN 0.376 nan 8.290 nan 0.000 0.552 111 V N 1.859 121.584 119.914 -0.316 0.000 2.392 111 V HA -0.220 3.890 4.120 -0.017 0.000 0.249 111 V C 3.246 179.189 176.094 -0.251 0.000 1.059 111 V CA 2.377 64.516 62.300 -0.269 0.000 1.051 111 V CB -0.525 31.164 31.823 -0.223 0.000 0.658 111 V HN 0.650 nan 8.190 nan 0.000 0.455 112 S N 0.683 116.248 115.700 -0.225 0.000 2.442 112 S HA -0.202 4.258 4.470 -0.017 0.000 0.236 112 S C 1.583 176.095 174.600 -0.147 0.000 1.007 112 S CA 1.551 59.648 58.200 -0.171 0.000 0.965 112 S CB -0.606 62.498 63.200 -0.160 0.000 0.773 112 S HN 0.656 nan 8.310 nan 0.000 0.504 113 N N 0.593 119.183 118.700 -0.182 0.000 2.515 113 N HA 0.118 4.848 4.740 -0.017 0.000 0.185 113 N C -0.396 175.045 175.510 -0.116 0.000 1.109 113 N CA 0.289 53.250 53.050 -0.148 0.000 0.903 113 N CB -0.418 37.948 38.487 -0.202 0.000 0.969 113 N HN 0.428 nan 8.380 nan 0.000 0.450 114 c N 2.497 121.028 118.600 -0.115 0.000 2.273 114 c HA 0.385 4.945 4.570 -0.017 0.000 0.328 114 c C -2.145 171.933 174.090 -0.019 0.000 1.275 114 c CA -1.737 54.557 56.329 -0.059 0.000 1.704 114 c CB 1.330 43.807 42.510 -0.054 0.000 2.326 114 c HN 0.154 nan 8.230 nan 0.000 0.517 115 P HA 0.218 nan 4.420 nan 0.000 0.265 115 P C 0.957 178.289 177.300 0.052 0.000 1.193 115 P CA 1.691 64.800 63.100 0.014 0.000 0.765 115 P CB 0.347 32.053 31.700 0.009 0.000 0.823 116 G N 1.510 110.342 108.800 0.053 0.000 2.205 116 G HA2 -0.190 3.760 3.960 -0.017 0.000 0.261 116 G HA3 -0.190 3.760 3.960 -0.017 0.000 0.261 116 G C 0.689 175.714 174.900 0.208 0.000 0.980 116 G CA -0.024 45.135 45.100 0.099 0.000 0.632 116 G HN 0.891 nan 8.290 nan 0.000 0.533 117 G N -0.841 108.021 108.800 0.103 0.000 2.653 117 G HA2 0.674 4.624 3.960 -0.017 0.000 0.265 117 G HA3 0.674 4.624 3.960 -0.017 0.000 0.265 117 G C 0.339 175.196 174.900 -0.071 0.000 1.237 117 G CA 0.799 45.851 45.100 -0.080 0.000 0.946 117 G HN 1.643 nan 8.290 nan 0.000 0.522 118 V N -3.098 116.715 119.914 -0.168 0.000 3.074 118 V HA 0.696 4.806 4.120 -0.017 0.000 0.314 118 V C -0.260 175.780 176.094 -0.089 0.000 1.117 118 V CA -1.595 60.664 62.300 -0.068 0.000 1.014 118 V CB 2.016 33.845 31.823 0.009 0.000 1.057 118 V HN 0.678 nan 8.190 nan 0.000 0.438 119 R N 2.053 122.519 120.500 -0.057 0.000 2.248 119 R HA 0.511 4.841 4.340 -0.017 0.000 0.337 119 R C -0.646 175.627 176.300 -0.045 0.000 1.106 119 R CA -0.329 55.734 56.100 -0.060 0.000 0.959 119 R CB 0.609 30.883 30.300 -0.043 0.000 1.075 119 R HN 0.678 nan 8.270 nan 0.000 0.480 120 I N 5.485 126.019 120.570 -0.060 0.000 2.598 120 I HA 0.022 4.181 4.170 -0.017 0.000 0.284 120 I C -1.737 174.391 176.117 0.019 0.000 1.140 120 I CA -1.680 59.594 61.300 -0.043 0.000 1.420 120 I CB 0.290 38.244 38.000 -0.077 0.000 1.387 120 I HN 0.196 nan 8.210 nan 0.000 0.553 121 P HA -0.065 nan 4.420 nan 0.000 0.261 121 P C -0.935 176.432 177.300 0.112 0.000 1.173 121 P CA 0.365 63.489 63.100 0.040 0.000 0.760 121 P CB 0.191 31.964 31.700 0.123 0.000 0.783 122 F N 4.769 124.604 119.950 -0.192 0.000 2.539 122 F HA 0.581 5.100 4.527 -0.014 0.000 0.318 122 F C -1.569 174.034 175.800 -0.328 0.000 1.135 122 F CA -0.989 56.950 58.000 -0.102 0.000 0.915 122 F CB 0.875 39.877 39.000 0.003 0.000 1.176 122 F HN 0.091 nan 8.300 nan 0.000 0.440 123 F N 6.613 125.946 119.950 -1.029 0.000 2.495 123 F HA 0.581 5.098 4.527 -0.017 0.000 0.327 123 F C -0.829 174.334 175.800 -1.062 0.000 1.103 123 F CA -1.010 56.524 58.000 -0.777 0.000 0.949 123 F CB 1.842 40.609 39.000 -0.387 0.000 1.142 123 F HN 0.379 nan 8.300 nan 0.000 0.457 124 L N 2.451 123.406 121.223 -0.447 0.000 2.309 124 L HA 0.823 5.153 4.340 -0.017 0.000 0.282 124 L C 0.403 177.219 176.870 -0.090 0.000 1.036 124 L CA 0.138 54.829 54.840 -0.247 0.000 0.806 124 L CB 1.429 43.438 42.059 -0.083 0.000 1.220 124 L HN 0.794 nan 8.230 nan 0.000 0.429 125 G N 2.914 111.690 108.800 -0.040 0.000 2.200 125 G HA2 -0.145 3.805 3.960 -0.017 0.000 0.145 125 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.145 125 G C 0.172 175.076 174.900 0.006 0.000 1.021 125 G CA -0.495 44.601 45.100 -0.007 0.000 0.720 125 G HN 0.592 nan 8.290 nan 0.000 0.494 126 R N 1.613 122.121 120.500 0.014 0.000 2.538 126 R HA 0.337 4.667 4.340 -0.017 0.000 0.282 126 R C -1.934 174.393 176.300 0.045 0.000 1.009 126 R CA -0.634 55.483 56.100 0.029 0.000 1.063 126 R CB 0.371 30.701 30.300 0.051 0.000 0.945 126 R HN 0.207 nan 8.270 nan 0.000 0.414 127 P HA 0.001 nan 4.420 nan 0.000 0.274 127 P C -0.813 176.526 177.300 0.065 0.000 1.237 127 P CA -0.324 62.805 63.100 0.048 0.000 0.793 127 P CB 0.528 32.255 31.700 0.044 0.000 0.977 128 D N -0.040 120.396 120.400 0.060 0.000 2.506 128 D HA 0.122 4.752 4.640 -0.017 0.000 0.234 128 D C 0.662 177.021 176.300 0.099 0.000 1.143 128 D CA 0.627 54.665 54.000 0.064 0.000 0.871 128 D CB 0.135 40.959 40.800 0.040 0.000 1.190 128 D HN 0.389 nan 8.370 nan 0.000 0.459 129 A N 1.694 124.593 122.820 0.132 0.000 2.520 129 A HA 0.213 4.523 4.320 -0.017 0.000 0.235 129 A C 1.203 178.974 177.584 0.311 0.000 1.065 129 A CA -0.057 52.121 52.037 0.235 0.000 0.764 129 A CB 0.273 19.475 19.000 0.336 0.000 1.002 129 A HN 0.567 nan 8.150 nan 0.000 0.502 130 V N -1.541 118.540 119.914 0.278 0.000 3.432 130 V HA 0.659 4.768 4.120 -0.017 0.000 0.298 130 V C 0.456 176.618 176.094 0.114 0.000 1.464 130 V CA 0.608 63.044 62.300 0.227 0.000 1.046 130 V CB -0.944 30.952 31.823 0.122 0.000 0.887 130 V HN 1.778 nan 8.190 nan 0.000 0.441 131 A N 0.267 123.089 122.820 0.003 0.000 2.574 131 A HA 0.919 5.229 4.320 -0.017 0.000 0.297 131 A C -0.207 177.051 177.584 -0.545 0.000 1.062 131 A CA -0.123 51.713 52.037 -0.335 0.000 0.686 131 A CB 1.304 20.227 19.000 -0.128 0.000 1.285 131 A HN 1.318 nan 8.150 nan 0.000 0.403 132 A N 0.843 123.168 122.820 -0.825 0.000 2.386 132 A HA 0.599 4.909 4.320 -0.017 0.000 0.248 132 A C 0.879 178.431 177.584 -0.053 0.000 1.082 132 A CA 0.584 52.382 52.037 -0.398 0.000 0.789 132 A CB 0.059 18.875 19.000 -0.307 0.000 1.025 132 A HN 1.997 nan 8.150 nan 0.000 0.490 133 S N 2.012 117.783 115.700 0.118 0.000 2.552 133 S HA 0.286 4.746 4.470 -0.017 0.000 0.289 133 S C -2.177 172.544 174.600 0.201 0.000 1.304 133 S CA -0.950 57.356 58.200 0.177 0.000 1.063 133 S CB -0.252 63.104 63.200 0.261 0.000 0.848 133 S HN 0.504 nan 8.310 nan 0.000 0.499 134 P HA 0.081 nan 4.420 nan 0.000 0.269 134 P C -0.452 176.743 177.300 -0.174 0.000 1.211 134 P CA -0.199 62.895 63.100 -0.009 0.000 0.781 134 P CB 0.349 32.021 31.700 -0.047 0.000 0.877 135 D N 0.279 120.444 120.400 -0.392 0.000 2.357 135 D HA -0.019 4.611 4.640 -0.017 0.000 0.242 135 D C 0.615 176.677 176.300 -0.397 0.000 1.153 135 D CA 0.359 53.816 54.000 -0.906 0.000 0.918 135 D CB 0.012 40.450 40.800 -0.602 0.000 1.181 135 D HN 0.568 nan 8.370 nan 0.000 0.435 136 H N 1.199 119.950 119.070 -0.530 0.000 2.903 136 H HA -0.149 4.397 4.556 -0.016 0.000 0.285 136 H C -0.088 175.143 175.328 -0.162 0.000 1.231 136 H CA 0.334 56.236 56.048 -0.244 0.000 1.135 136 H CB -0.980 28.681 29.762 -0.168 0.000 1.328 136 H HN 0.400 nan 8.280 nan 0.000 0.388 137 L N 0.355 121.447 121.223 -0.219 0.000 2.693 137 L HA 0.220 4.550 4.340 -0.017 0.000 0.235 137 L C 0.466 177.225 176.870 -0.184 0.000 1.127 137 L CA 0.168 54.907 54.840 -0.170 0.000 0.914 137 L CB 0.995 43.000 42.059 -0.090 0.000 1.193 137 L HN -0.033 nan 8.230 nan 0.000 0.502 138 V N 1.243 121.027 119.914 -0.216 0.000 2.370 138 V HA 0.320 4.430 4.120 -0.017 0.000 0.283 138 V C -2.029 173.953 176.094 -0.186 0.000 1.023 138 V CA -1.631 60.511 62.300 -0.263 0.000 0.857 138 V CB 1.200 32.838 31.823 -0.308 0.000 0.985 138 V HN 0.004 nan 8.190 nan 0.000 0.443 139 P HA 0.224 nan 4.420 nan 0.000 0.267 139 P C -0.588 176.653 177.300 -0.098 0.000 1.200 139 P CA -0.003 63.062 63.100 -0.058 0.000 0.772 139 P CB 0.708 32.454 31.700 0.078 0.000 0.855 140 E N 2.716 122.773 120.200 -0.239 0.000 2.277 140 E HA 0.319 4.659 4.350 -0.017 0.000 0.266 140 E C -1.916 174.391 176.600 -0.489 0.000 0.901 140 E CA -2.360 53.745 56.400 -0.490 0.000 0.782 140 E CB 1.081 30.221 29.700 -0.934 0.000 1.228 140 E HN 0.192 nan 8.360 nan 0.000 0.424 141 P HA -0.038 nan 4.420 nan 0.000 0.234 141 P C 0.308 177.577 177.300 -0.052 0.000 1.167 141 P CA 0.736 63.764 63.100 -0.121 0.000 0.763 141 P CB -0.098 31.625 31.700 0.039 0.000 0.835 142 F N -2.134 117.867 119.950 0.086 0.000 2.664 142 F HA 0.440 4.957 4.527 -0.017 0.000 0.303 142 F C 0.050 175.887 175.800 0.062 0.000 1.092 142 F CA -1.447 56.597 58.000 0.073 0.000 1.305 142 F CB -0.848 38.195 39.000 0.072 0.000 1.054 142 F HN -0.319 nan 8.300 nan 0.000 0.565 143 D N 1.622 121.996 120.400 -0.043 0.000 2.304 143 D HA 0.142 4.772 4.640 -0.017 0.000 0.247 143 D C 0.460 176.784 176.300 0.041 0.000 1.089 143 D CA 0.108 54.124 54.000 0.028 0.000 0.910 143 D CB 1.641 42.406 40.800 -0.059 0.000 1.199 143 D HN 0.262 nan 8.370 nan 0.000 0.426 144 S N 0.028 115.759 115.700 0.050 0.000 2.589 144 S HA 0.063 4.522 4.470 -0.017 0.000 0.265 144 S C 1.500 176.103 174.600 0.005 0.000 1.342 144 S CA -0.832 57.385 58.200 0.029 0.000 1.005 144 S CB 0.840 64.057 63.200 0.029 0.000 0.909 144 S HN 0.228 nan 8.310 nan 0.000 0.555 145 V N 1.463 121.369 119.914 -0.013 0.000 2.282 145 V HA -0.207 3.903 4.120 -0.017 0.000 0.249 145 V C 2.344 178.432 176.094 -0.010 0.000 1.057 145 V CA 2.460 64.746 62.300 -0.023 0.000 1.032 145 V CB -1.087 30.706 31.823 -0.049 0.000 0.645 145 V HN 0.875 nan 8.190 nan 0.000 0.447 146 D N -0.296 120.100 120.400 -0.007 0.000 2.116 146 D HA -0.171 4.459 4.640 -0.017 0.000 0.193 146 D C 2.427 178.732 176.300 0.007 0.000 0.998 146 D CA 1.899 55.899 54.000 -0.001 0.000 0.836 146 D CB -0.379 40.422 40.800 0.001 0.000 0.951 146 D HN 0.472 nan 8.370 nan 0.000 0.449 147 S N -0.327 115.380 115.700 0.011 0.000 2.368 147 S HA -0.090 4.370 4.470 -0.017 0.000 0.224 147 S C 2.167 176.769 174.600 0.005 0.000 1.029 147 S CA 0.579 58.786 58.200 0.012 0.000 0.988 147 S CB -0.271 62.942 63.200 0.022 0.000 0.838 147 S HN 0.196 nan 8.310 nan 0.000 0.462 148 I N 1.306 121.879 120.570 0.004 0.000 2.179 148 I HA -0.165 3.995 4.170 -0.017 0.000 0.242 148 I C 2.296 178.432 176.117 0.031 0.000 1.088 148 I CA 1.192 62.500 61.300 0.013 0.000 1.357 148 I CB -0.355 37.651 38.000 0.011 0.000 1.051 148 I HN 0.317 nan 8.210 nan 0.000 0.409 149 L N 0.342 121.578 121.223 0.022 0.000 2.141 149 L HA -0.182 4.147 4.340 -0.017 0.000 0.209 149 L C 2.815 179.707 176.870 0.037 0.000 1.094 149 L CA 1.200 56.057 54.840 0.027 0.000 0.763 149 L CB -0.708 41.356 42.059 0.007 0.000 0.908 149 L HN 0.261 nan 8.230 nan 0.000 0.437 150 A N 0.175 123.010 122.820 0.026 0.000 1.873 150 A HA -0.224 4.086 4.320 -0.017 0.000 0.215 150 A C 2.336 179.941 177.584 0.036 0.000 1.186 150 A CA 1.564 53.615 52.037 0.025 0.000 0.616 150 A CB -0.413 18.596 19.000 0.015 0.000 0.823 150 A HN 0.259 nan 8.150 nan 0.000 0.442 151 R N -0.492 120.029 120.500 0.034 0.000 2.082 151 R HA -0.107 4.223 4.340 -0.017 0.000 0.234 151 R C 2.117 178.485 176.300 0.114 0.000 1.136 151 R CA 2.263 58.389 56.100 0.044 0.000 0.935 151 R CB -0.535 29.772 30.300 0.011 0.000 0.842 151 R HN 0.419 nan 8.270 nan 0.000 0.430 152 M N -0.456 119.236 119.600 0.152 0.000 2.108 152 M HA -0.022 4.448 4.480 -0.017 0.000 0.261 152 M C 2.261 178.720 176.300 0.265 0.000 1.066 152 M CA 1.939 57.405 55.300 0.277 0.000 1.107 152 M CB -1.534 31.199 32.600 0.221 0.000 1.356 152 M HN 0.449 nan 8.290 nan 0.000 0.406 153 G N 0.059 108.944 108.800 0.142 0.000 2.440 153 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.218 153 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.218 153 G C 1.215 176.146 174.900 0.052 0.000 1.154 153 G CA 1.500 46.648 45.100 0.080 0.000 0.767 153 G HN 0.494 nan 8.290 nan 0.000 0.552 154 D N 0.585 121.019 120.400 0.057 0.000 2.144 154 D HA 0.036 4.665 4.640 -0.017 0.000 0.199 154 D C 2.518 178.856 176.300 0.062 0.000 0.984 154 D CA 1.333 55.353 54.000 0.034 0.000 0.834 154 D CB -0.251 40.560 40.800 0.019 0.000 0.955 154 D HN 0.263 nan 8.370 nan 0.000 0.465 155 A N -1.219 121.679 122.820 0.130 0.000 2.208 155 A HA 0.450 4.760 4.320 -0.017 0.000 0.209 155 A C 1.775 179.310 177.584 -0.081 0.000 1.161 155 A CA 1.000 53.167 52.037 0.216 0.000 0.782 155 A CB -0.197 19.017 19.000 0.358 0.000 0.816 155 A HN 0.474 nan 8.150 nan 0.000 0.477 156 G N -2.212 106.485 108.800 -0.172 0.000 2.159 156 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.170 156 G HA3 -0.143 3.807 3.960 -0.017 0.000 0.170 156 G C -0.159 174.472 174.900 -0.448 0.000 1.007 156 G CA -0.271 44.635 45.100 -0.324 0.000 0.672 156 G HN 0.317 nan 8.290 nan 0.000 0.507 157 F N 2.868 122.841 119.950 0.039 0.000 2.404 157 F HA 0.603 5.122 4.527 -0.014 0.000 0.354 157 F C 1.212 176.987 175.800 -0.042 0.000 1.122 157 F CA -0.361 57.639 58.000 0.000 0.000 1.080 157 F CB 1.607 40.615 39.000 0.014 0.000 1.131 157 F HN 0.215 nan 8.300 nan 0.000 0.471 158 S N 2.972 118.715 115.700 0.073 0.000 2.589 158 S HA 0.170 4.630 4.470 -0.017 0.000 0.265 158 S C -1.899 172.653 174.600 -0.080 0.000 1.342 158 S CA -0.974 57.207 58.200 -0.032 0.000 1.005 158 S CB 0.987 64.130 63.200 -0.095 0.000 0.909 158 S HN 0.383 nan 8.310 nan 0.000 0.555 159 P HA -0.142 nan 4.420 nan 0.000 0.216 159 P C 1.816 178.967 177.300 -0.248 0.000 1.153 159 P CA 1.534 64.563 63.100 -0.118 0.000 0.858 159 P CB -0.466 31.181 31.700 -0.088 0.000 0.789 160 V N -1.878 117.789 119.914 -0.413 0.000 2.407 160 V HA -0.217 3.893 4.120 -0.017 0.000 0.248 160 V C 1.953 177.247 176.094 -1.333 0.000 1.055 160 V CA 1.772 63.586 62.300 -0.810 0.000 1.049 160 V CB -1.630 29.687 31.823 -0.844 0.000 0.662 160 V HN 0.080 nan 8.190 nan 0.000 0.455 161 E N 0.461 120.089 120.200 -0.954 0.000 2.208 161 E HA -0.075 4.265 4.350 -0.017 0.000 0.193 161 E C 2.264 178.734 176.600 -0.216 0.000 0.988 161 E CA 1.281 57.356 56.400 -0.542 0.000 0.828 161 E CB -0.118 29.567 29.700 -0.025 0.000 0.763 161 E HN 0.603 nan 8.360 nan 0.000 0.478 162 V N 0.709 120.506 119.914 -0.196 0.000 2.295 162 V HA -0.238 3.872 4.120 -0.017 0.000 0.246 162 V C 2.310 178.388 176.094 -0.028 0.000 1.049 162 V CA 1.300 63.530 62.300 -0.117 0.000 1.024 162 V CB -0.402 31.393 31.823 -0.047 0.000 0.648 162 V HN 0.140 nan 8.190 nan 0.000 0.447 163 V N -1.062 118.826 119.914 -0.043 0.000 2.287 163 V HA -0.257 3.853 4.120 -0.017 0.000 0.248 163 V C 2.331 178.602 176.094 0.295 0.000 1.053 163 V CA 2.015 64.375 62.300 0.101 0.000 1.027 163 V CB -0.810 30.994 31.823 -0.032 0.000 0.646 163 V HN 0.605 nan 8.190 nan 0.000 0.447 164 W N -0.051 121.331 121.300 0.135 0.000 2.335 164 W HA -0.127 4.522 4.660 -0.019 0.000 0.311 164 W C 2.343 179.093 176.519 0.384 0.000 1.213 164 W CA 0.795 58.352 57.345 0.353 0.000 1.274 164 W CB -1.578 28.027 29.460 0.242 0.000 1.148 164 W HN 0.236 nan 8.180 nan 0.000 0.498 165 L N -0.298 121.150 121.223 0.375 0.000 2.131 165 L HA -0.184 4.145 4.340 -0.017 0.000 0.210 165 L C 2.332 179.317 176.870 0.192 0.000 1.092 165 L CA 0.905 55.872 54.840 0.212 0.000 0.759 165 L CB -0.879 41.065 42.059 -0.192 0.000 0.903 165 L HN -0.090 nan 8.230 nan 0.000 0.435 166 L N -0.488 120.781 121.223 0.076 0.000 2.549 166 L HA -0.102 4.228 4.340 -0.017 0.000 0.229 166 L C 2.627 179.402 176.870 -0.159 0.000 1.158 166 L CA 0.298 55.045 54.840 -0.154 0.000 0.842 166 L CB -0.520 41.497 42.059 -0.070 0.000 0.952 166 L HN 0.228 nan 8.230 nan 0.000 0.452 167 A N 0.236 123.167 122.820 0.186 0.000 2.032 167 A HA -0.261 4.049 4.320 -0.017 0.000 0.221 167 A C 2.503 179.857 177.584 -0.384 0.000 1.165 167 A CA 1.855 53.828 52.037 -0.107 0.000 0.645 167 A CB -0.574 18.268 19.000 -0.264 0.000 0.807 167 A HN 0.571 nan 8.150 nan 0.000 0.453 168 S N -0.452 115.113 115.700 -0.226 0.000 2.402 168 S HA -0.296 4.164 4.470 -0.017 0.000 0.233 168 S C 1.607 176.134 174.600 -0.121 0.000 1.030 168 S CA 1.624 59.775 58.200 -0.082 0.000 1.003 168 S CB -1.135 62.157 63.200 0.153 0.000 0.813 168 S HN 0.803 nan 8.310 nan 0.000 0.477 169 H N 0.278 118.997 119.070 -0.585 0.000 2.559 169 H HA 0.148 4.695 4.556 -0.016 0.000 0.273 169 H C 2.183 177.078 175.328 -0.723 0.000 1.000 169 H CA 0.544 56.153 56.048 -0.732 0.000 1.195 169 H CB -0.013 28.913 29.762 -1.393 0.000 1.368 169 H HN 0.507 nan 8.280 nan 0.000 0.592 170 S N 1.003 116.378 115.700 -0.542 0.000 2.469 170 S HA -0.067 4.393 4.470 -0.017 0.000 0.238 170 S C 1.088 175.558 174.600 -0.217 0.000 0.998 170 S CA 0.601 58.617 58.200 -0.306 0.000 0.957 170 S CB -0.135 62.822 63.200 -0.405 0.000 0.764 170 S HN 0.476 nan 8.310 nan 0.000 0.514 171 I N -1.101 119.315 120.570 -0.258 0.000 2.925 171 I HA 0.773 4.933 4.170 -0.017 0.000 0.296 171 I C -0.671 174.933 176.117 -0.854 0.000 1.413 171 I CA -0.814 60.233 61.300 -0.422 0.000 0.932 171 I CB 0.958 38.860 38.000 -0.163 0.000 1.873 171 I HN 0.082 nan 8.210 nan 0.000 0.619 172 A N 2.619 124.988 122.820 -0.750 0.000 2.594 172 A HA 0.962 5.272 4.320 -0.017 0.000 0.296 172 A C -1.217 175.897 177.584 -0.783 0.000 1.061 172 A CA -0.130 51.511 52.037 -0.660 0.000 0.689 172 A CB 1.694 20.462 19.000 -0.387 0.000 1.280 172 A HN 0.952 nan 8.150 nan 0.000 0.406 173 A N 0.195 122.563 122.820 -0.753 0.000 2.569 173 A HA 1.013 5.323 4.320 -0.017 0.000 0.290 173 A C -0.295 176.861 177.584 -0.713 0.000 1.136 173 A CA -0.103 51.478 52.037 -0.760 0.000 0.710 173 A CB 1.352 20.167 19.000 -0.309 0.000 1.303 173 A HN 2.562 nan 8.150 nan 0.000 0.413 174 A N -0.142 122.385 122.820 -0.489 0.000 2.330 174 A HA 0.662 4.972 4.320 -0.017 0.000 0.327 174 A C -0.569 176.983 177.584 -0.054 0.000 1.155 174 A CA -0.426 51.519 52.037 -0.155 0.000 0.803 174 A CB 0.768 19.809 19.000 0.068 0.000 1.208 174 A HN 0.623 nan 8.150 nan 0.000 0.477 175 D N 0.480 120.877 120.400 -0.004 0.000 2.455 175 D HA 0.068 4.698 4.640 -0.017 0.000 0.228 175 D C 1.135 177.463 176.300 0.048 0.000 1.070 175 D CA 0.723 54.733 54.000 0.017 0.000 0.881 175 D CB 0.452 41.261 40.800 0.015 0.000 1.087 175 D HN 0.425 nan 8.370 nan 0.000 0.498 176 K N 0.398 120.842 120.400 0.073 0.000 2.335 176 K HA 0.176 4.486 4.320 -0.017 0.000 0.195 176 K C 2.018 178.686 176.600 0.113 0.000 1.058 176 K CA 0.119 56.461 56.287 0.092 0.000 0.988 176 K CB 0.072 32.636 32.500 0.107 0.000 0.880 176 K HN -0.000 nan 8.250 nan 0.000 0.513 177 V N 1.740 121.737 119.914 0.137 0.000 2.287 177 V HA -0.186 3.924 4.120 -0.017 0.000 0.248 177 V C 0.669 176.835 176.094 0.120 0.000 1.053 177 V CA 1.760 64.156 62.300 0.160 0.000 1.027 177 V CB -0.231 31.715 31.823 0.205 0.000 0.646 177 V HN 0.279 nan 8.190 nan 0.000 0.447 178 D N -0.608 119.852 120.400 0.100 0.000 2.389 178 D HA 0.228 4.858 4.640 -0.017 0.000 0.256 178 D C -1.974 174.359 176.300 0.055 0.000 1.239 178 D CA -2.167 51.875 54.000 0.070 0.000 0.925 178 D CB 1.774 42.620 40.800 0.077 0.000 1.145 178 D HN 0.128 nan 8.370 nan 0.000 0.542 179 P HA -0.092 nan 4.420 nan 0.000 0.234 179 P C 1.075 178.393 177.300 0.029 0.000 1.167 179 P CA 0.496 63.618 63.100 0.038 0.000 0.763 179 P CB 0.163 31.886 31.700 0.037 0.000 0.835 180 S N 0.389 116.106 115.700 0.028 0.000 2.461 180 S HA -0.045 4.415 4.470 -0.017 0.000 0.228 180 S C 1.336 175.952 174.600 0.027 0.000 1.005 180 S CA 0.275 58.489 58.200 0.024 0.000 0.942 180 S CB -1.129 62.084 63.200 0.021 0.000 0.776 180 S HN 0.340 nan 8.310 nan 0.000 0.514 181 I N -0.821 119.769 120.570 0.032 0.000 2.953 181 I HA 0.488 4.648 4.170 -0.017 0.000 0.325 181 I C -3.013 173.117 176.117 0.023 0.000 1.421 181 I CA -2.560 58.759 61.300 0.031 0.000 0.845 181 I CB 1.026 39.051 38.000 0.042 0.000 2.186 181 I HN -0.142 nan 8.210 nan 0.000 0.604 182 P HA 0.151 nan 4.420 nan 0.000 0.269 182 P C 1.007 178.302 177.300 -0.008 0.000 1.215 182 P CA 1.037 64.141 63.100 0.007 0.000 0.780 182 P CB 1.055 32.761 31.700 0.010 0.000 0.898 183 G N 1.113 109.895 108.800 -0.031 0.000 2.148 183 G HA2 -0.208 3.742 3.960 -0.017 0.000 0.254 183 G HA3 -0.208 3.742 3.960 -0.017 0.000 0.254 183 G C 0.170 175.033 174.900 -0.062 0.000 0.981 183 G CA 0.225 45.296 45.100 -0.047 0.000 0.670 183 G HN 0.664 nan 8.290 nan 0.000 0.528 184 T N 3.678 118.197 114.554 -0.058 0.000 2.799 184 T HA 0.471 4.811 4.350 -0.017 0.000 0.296 184 T C -1.610 173.007 174.700 -0.139 0.000 0.947 184 T CA -0.221 61.848 62.100 -0.052 0.000 1.141 184 T CB 1.943 70.814 68.868 0.005 0.000 0.891 184 T HN 0.311 nan 8.240 nan 0.000 0.533 185 P HA 0.260 nan 4.420 nan 0.000 0.276 185 P C 0.272 177.513 177.300 -0.098 0.000 1.244 185 P CA -0.661 62.305 63.100 -0.223 0.000 0.801 185 P CB 0.707 32.333 31.700 -0.124 0.000 1.006 186 F N -0.021 119.896 119.950 -0.055 0.000 2.407 186 F HA 0.010 4.534 4.527 -0.004 0.000 0.299 186 F C 1.365 177.238 175.800 0.122 0.000 1.097 186 F CA 0.795 58.819 58.000 0.041 0.000 1.422 186 F CB -0.639 38.357 39.000 -0.006 0.000 1.067 186 F HN 0.321 nan 8.300 nan 0.000 0.539 187 D N -2.326 118.190 120.400 0.193 0.000 2.592 187 D HA 0.157 4.787 4.640 -0.017 0.000 0.263 187 D C 0.640 176.957 176.300 0.028 0.000 1.132 187 D CA -0.140 53.926 54.000 0.110 0.000 0.996 187 D CB 0.756 41.629 40.800 0.121 0.000 1.442 187 D HN -0.132 nan 8.370 nan 0.000 0.486 188 S N -1.502 114.201 115.700 0.006 0.000 2.561 188 S HA 0.053 4.512 4.470 -0.017 0.000 0.225 188 S C 0.767 175.375 174.600 0.014 0.000 0.977 188 S CA 0.701 58.907 58.200 0.010 0.000 0.926 188 S CB -0.957 62.254 63.200 0.020 0.000 0.769 188 S HN 0.729 nan 8.310 nan 0.000 0.533 189 T N -1.074 113.479 114.554 -0.002 0.000 3.504 189 T HA 0.428 4.768 4.350 -0.017 0.000 0.286 189 T C -2.191 172.493 174.700 -0.026 0.000 1.530 189 T CA -1.384 60.715 62.100 -0.001 0.000 1.652 189 T CB 1.329 70.199 68.868 0.004 0.000 0.895 189 T HN 0.029 nan 8.240 nan 0.000 0.674 190 P HA 0.085 nan 4.420 nan 0.000 0.230 190 P C 1.291 178.601 177.300 0.016 0.000 1.158 190 P CA 0.573 63.621 63.100 -0.086 0.000 0.769 190 P CB -0.232 31.421 31.700 -0.078 0.000 0.807 191 G N -0.615 108.219 108.800 0.057 0.000 3.434 191 G HA2 0.317 4.267 3.960 -0.017 0.000 0.258 191 G HA3 0.317 4.267 3.960 -0.017 0.000 0.258 191 G C -0.161 174.768 174.900 0.047 0.000 1.128 191 G CA 0.041 45.194 45.100 0.089 0.000 0.792 191 G HN 0.125 nan 8.290 nan 0.000 0.539 192 V N 0.616 120.546 119.914 0.027 0.000 2.577 192 V HA 0.368 4.478 4.120 -0.017 0.000 0.303 192 V C -1.257 174.851 176.094 0.024 0.000 1.042 192 V CA -1.097 61.218 62.300 0.025 0.000 0.872 192 V CB 1.858 33.685 31.823 0.007 0.000 0.998 192 V HN 0.190 nan 8.190 nan 0.000 0.423 193 F N 6.856 126.735 119.950 -0.119 0.000 2.423 193 F HA 0.565 5.074 4.527 -0.030 0.000 0.356 193 F C 0.111 175.815 175.800 -0.161 0.000 1.170 193 F CA -0.392 57.500 58.000 -0.179 0.000 1.163 193 F CB -0.189 38.690 39.000 -0.201 0.000 1.318 193 F HN 0.772 nan 8.300 nan 0.000 0.569 194 D N 0.859 120.979 120.400 -0.467 0.000 2.752 194 D HA 0.183 4.813 4.640 -0.017 0.000 0.313 194 D C 0.102 176.203 176.300 -0.333 0.000 1.225 194 D CA -0.277 53.513 54.000 -0.350 0.000 0.976 194 D CB 0.732 41.432 40.800 -0.165 0.000 1.443 194 D HN 0.122 nan 8.370 nan 0.000 0.515 195 S N -1.266 114.311 115.700 -0.204 0.000 2.593 195 S HA -0.090 4.370 4.470 -0.017 0.000 0.217 195 S C 1.189 175.775 174.600 -0.023 0.000 0.966 195 S CA 0.087 58.251 58.200 -0.060 0.000 0.914 195 S CB -0.248 62.913 63.200 -0.064 0.000 0.776 195 S HN 0.356 nan 8.310 nan 0.000 0.523 196 Q N 1.065 120.799 119.800 -0.109 0.000 2.152 196 Q HA -0.117 4.213 4.340 -0.017 0.000 0.206 196 Q C 1.583 177.540 176.000 -0.072 0.000 0.985 196 Q CA 1.484 57.213 55.803 -0.124 0.000 0.863 196 Q CB -0.823 27.824 28.738 -0.151 0.000 0.904 196 Q HN 0.750 nan 8.270 nan 0.000 0.422 197 F N 0.536 120.337 119.950 -0.248 0.000 2.095 197 F HA -0.235 4.282 4.527 -0.017 0.000 0.298 197 F C 1.765 177.380 175.800 -0.309 0.000 1.104 197 F CA 1.363 59.163 58.000 -0.334 0.000 1.232 197 F CB -0.463 38.206 39.000 -0.550 0.000 0.987 197 F HN -0.015 nan 8.300 nan 0.000 0.475 198 F N 0.046 119.849 119.950 -0.244 0.000 2.325 198 F HA -0.061 4.457 4.527 -0.014 0.000 0.299 198 F C 2.242 178.073 175.800 0.052 0.000 1.090 198 F CA 0.902 58.748 58.000 -0.255 0.000 1.392 198 F CB -0.554 38.278 39.000 -0.279 0.000 1.053 198 F HN -0.021 nan 8.300 nan 0.000 0.521 199 I N -0.044 120.620 120.570 0.157 0.000 2.193 199 I HA -0.200 3.960 4.170 -0.017 0.000 0.240 199 I C 2.087 178.255 176.117 0.084 0.000 1.084 199 I CA 1.445 62.878 61.300 0.222 0.000 1.365 199 I CB -0.379 37.689 38.000 0.113 0.000 1.064 199 I HN 0.094 nan 8.210 nan 0.000 0.410 200 E N 0.304 120.474 120.200 -0.049 0.000 2.158 200 E HA -0.149 4.191 4.350 -0.017 0.000 0.191 200 E C 2.028 178.565 176.600 -0.106 0.000 0.982 200 E CA 1.635 57.968 56.400 -0.112 0.000 0.823 200 E CB -0.065 29.560 29.700 -0.125 0.000 0.766 200 E HN 0.556 nan 8.360 nan 0.000 0.468 201 T N -0.994 113.482 114.554 -0.130 0.000 2.977 201 T HA -0.167 4.173 4.350 -0.017 0.000 0.271 201 T C 1.830 176.506 174.700 -0.041 0.000 1.105 201 T CA 0.884 62.921 62.100 -0.105 0.000 1.116 201 T CB 0.026 68.785 68.868 -0.181 0.000 0.878 201 T HN -0.058 nan 8.240 nan 0.000 0.509 202 Q N 0.036 119.839 119.800 0.005 0.000 2.424 202 Q HA 0.389 4.719 4.340 -0.017 0.000 0.204 202 Q C 0.387 176.324 176.000 -0.105 0.000 0.933 202 Q CA 0.026 55.811 55.803 -0.030 0.000 0.929 202 Q CB -0.349 28.420 28.738 0.052 0.000 1.037 202 Q HN 0.607 nan 8.270 nan 0.000 0.511 203 L N 1.294 122.461 121.223 -0.094 0.000 2.452 203 L HA 0.136 4.466 4.340 -0.017 0.000 0.267 203 L C 0.307 177.156 176.870 -0.036 0.000 1.188 203 L CA -0.318 54.475 54.840 -0.078 0.000 0.821 203 L CB 0.457 42.461 42.059 -0.091 0.000 1.102 203 L HN -0.029 nan 8.230 nan 0.000 0.470 204 K N 1.330 121.725 120.400 -0.008 0.000 2.484 204 K HA 0.078 4.388 4.320 -0.017 0.000 0.280 204 K C 0.403 176.988 176.600 -0.025 0.000 1.013 204 K CA -0.122 56.163 56.287 -0.004 0.000 1.029 204 K CB 0.231 32.733 32.500 0.005 0.000 0.902 204 K HN 0.768 nan 8.250 nan 0.000 0.481 205 G N 2.294 111.047 108.800 -0.078 0.000 2.380 205 G HA2 -0.065 3.885 3.960 -0.017 0.000 0.242 205 G HA3 -0.065 3.885 3.960 -0.017 0.000 0.242 205 G C 0.297 175.121 174.900 -0.126 0.000 1.298 205 G CA -0.302 44.700 45.100 -0.162 0.000 0.878 205 G HN 0.702 nan 8.290 nan 0.000 0.542 206 R N 0.648 121.070 120.500 -0.131 0.000 2.383 206 R HA 0.229 4.559 4.340 -0.017 0.000 0.205 206 R C -0.025 176.195 176.300 -0.134 0.000 0.875 206 R CA 0.260 56.308 56.100 -0.087 0.000 1.039 206 R CB 0.232 30.530 30.300 -0.002 0.000 1.267 206 R HN 0.544 nan 8.270 nan 0.000 0.635 207 L N -3.775 117.316 121.223 -0.220 0.000 2.892 207 L HA 0.540 4.870 4.340 -0.017 0.000 0.269 207 L C -1.188 175.457 176.870 -0.375 0.000 1.058 207 L CA -1.139 53.581 54.840 -0.200 0.000 0.923 207 L CB 0.519 42.553 42.059 -0.042 0.000 1.518 207 L HN -0.295 nan 8.230 nan 0.000 0.402 208 F N 1.038 120.995 119.950 0.012 0.000 2.436 208 F HA 0.667 5.183 4.527 -0.019 0.000 0.340 208 F C -1.374 174.440 175.800 0.023 0.000 1.113 208 F CA -1.299 56.711 58.000 0.016 0.000 1.022 208 F CB 1.457 40.467 39.000 0.016 0.000 1.128 208 F HN 0.479 nan 8.300 nan 0.000 0.466 209 P HA 0.030 nan 4.420 nan 0.000 0.221 209 P C 0.663 178.034 177.300 0.119 0.000 1.150 209 P CA 1.041 64.216 63.100 0.125 0.000 0.800 209 P CB 0.569 32.331 31.700 0.103 0.000 0.787 210 G N -0.189 108.695 108.800 0.140 0.000 3.054 210 G HA2 0.310 4.260 3.960 -0.017 0.000 0.201 210 G HA3 0.310 4.260 3.960 -0.017 0.000 0.201 210 G C -0.364 174.580 174.900 0.072 0.000 1.694 210 G CA 0.333 45.486 45.100 0.088 0.000 0.742 210 G HN 0.264 nan 8.290 nan 0.000 0.790 211 T N -1.414 113.151 114.554 0.018 0.000 2.874 211 T HA 0.559 4.898 4.350 -0.017 0.000 0.281 211 T C 1.043 175.605 174.700 -0.231 0.000 0.994 211 T CA 0.447 62.511 62.100 -0.060 0.000 1.015 211 T CB 1.769 70.599 68.868 -0.064 0.000 1.028 211 T HN 0.838 nan 8.240 nan 0.000 0.523 212 A N 0.612 123.211 122.820 -0.367 0.000 2.267 212 A HA 0.193 4.503 4.320 -0.017 0.000 0.213 212 A C 1.341 178.427 177.584 -0.831 0.000 1.192 212 A CA 0.323 51.814 52.037 -0.909 0.000 0.851 212 A CB -0.274 18.465 19.000 -0.435 0.000 0.881 212 A HN 0.895 nan 8.150 nan 0.000 0.494 213 D N -0.424 119.727 120.400 -0.414 0.000 2.463 213 D HA 0.039 4.669 4.640 -0.017 0.000 0.224 213 D C -0.706 175.491 176.300 -0.172 0.000 1.174 213 D CA -0.464 53.380 54.000 -0.259 0.000 0.829 213 D CB -0.660 40.049 40.800 -0.150 0.000 0.993 213 D HN 0.105 nan 8.370 nan 0.000 0.497 214 N N 1.510 120.105 118.700 -0.176 0.000 2.488 214 N HA 0.043 4.773 4.740 -0.017 0.000 0.274 214 N C 0.060 175.576 175.510 0.010 0.000 1.111 214 N CA -0.251 52.768 53.050 -0.051 0.000 0.974 214 N CB 1.857 40.342 38.487 -0.003 0.000 1.089 214 N HN 0.197 nan 8.380 nan 0.000 0.465 215 K N 0.583 120.995 120.400 0.020 0.000 2.451 215 K HA 0.075 4.385 4.320 -0.017 0.000 0.280 215 K C 0.905 177.635 176.600 0.216 0.000 1.020 215 K CA 0.642 56.952 56.287 0.037 0.000 1.008 215 K CB 0.117 32.547 32.500 -0.116 0.000 0.917 215 K HN 0.778 nan 8.250 nan 0.000 0.478 216 G N 2.623 111.600 108.800 0.294 0.000 2.162 216 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.260 216 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.260 216 G C -0.144 174.896 174.900 0.234 0.000 0.976 216 G CA 0.562 45.879 45.100 0.363 0.000 0.655 216 G HN 0.666 nan 8.290 nan 0.000 0.533 217 E N 0.237 120.561 120.200 0.208 0.000 2.187 217 E HA 0.718 5.058 4.350 -0.017 0.000 0.268 217 E C 0.320 177.072 176.600 0.254 0.000 0.896 217 E CA -0.209 56.322 56.400 0.218 0.000 0.766 217 E CB 1.280 31.118 29.700 0.230 0.000 1.142 217 E HN 0.661 nan 8.360 nan 0.000 0.408 218 A N 3.874 126.787 122.820 0.155 0.000 2.269 218 A HA 0.331 4.641 4.320 -0.017 0.000 0.319 218 A C -0.222 177.281 177.584 -0.134 0.000 1.110 218 A CA -0.590 51.443 52.037 -0.008 0.000 0.847 218 A CB 0.859 19.695 19.000 -0.274 0.000 1.161 218 A HN 0.756 nan 8.150 nan 0.000 0.497 219 Q N 0.657 120.168 119.800 -0.482 0.000 2.304 219 Q HA 0.190 4.520 4.340 -0.017 0.000 0.301 219 Q C 0.324 176.082 176.000 -0.402 0.000 1.063 219 Q CA 0.370 55.714 55.803 -0.764 0.000 0.947 219 Q CB 0.521 28.843 28.738 -0.695 0.000 1.201 219 Q HN 0.700 nan 8.270 nan 0.000 0.389 220 S N 2.617 118.140 115.700 -0.295 0.000 2.616 220 S HA 0.357 4.817 4.470 -0.017 0.000 0.277 220 S C -1.814 172.717 174.600 -0.116 0.000 1.234 220 S CA -1.721 56.397 58.200 -0.136 0.000 1.028 220 S CB 0.898 64.071 63.200 -0.045 0.000 0.988 220 S HN 0.466 nan 8.310 nan 0.000 0.522 221 P HA 0.237 nan 4.420 nan 0.000 0.249 221 P C -0.494 176.829 177.300 0.037 0.000 1.229 221 P CA 0.340 63.430 63.100 -0.017 0.000 0.788 221 P CB -0.010 31.640 31.700 -0.084 0.000 1.072 222 L N -0.790 120.437 121.223 0.007 0.000 2.482 222 L HA 0.294 4.624 4.340 -0.017 0.000 0.263 222 L C 1.467 178.360 176.870 0.038 0.000 0.957 222 L CA -0.757 54.107 54.840 0.040 0.000 0.836 222 L CB 2.120 44.172 42.059 -0.012 0.000 1.324 222 L HN -0.368 nan 8.230 nan 0.000 0.406 223 Q N 2.155 121.987 119.800 0.054 0.000 2.133 223 Q HA -0.147 4.183 4.340 -0.017 0.000 0.208 223 Q C 1.512 177.539 176.000 0.044 0.000 0.991 223 Q CA 2.442 58.275 55.803 0.049 0.000 0.867 223 Q CB -0.139 28.630 28.738 0.051 0.000 0.911 223 Q HN 0.881 nan 8.270 nan 0.000 0.417 224 G N -0.401 108.422 108.800 0.038 0.000 3.383 224 G HA2 0.126 4.076 3.960 -0.017 0.000 0.251 224 G HA3 0.126 4.076 3.960 -0.017 0.000 0.251 224 G C -0.459 174.458 174.900 0.029 0.000 1.203 224 G CA -0.070 45.049 45.100 0.031 0.000 0.852 224 G HN 0.334 nan 8.290 nan 0.000 0.531 225 E N -0.211 120.012 120.200 0.038 0.000 2.340 225 E HA 0.615 4.955 4.350 -0.017 0.000 0.273 225 E C -1.528 175.123 176.600 0.085 0.000 0.891 225 E CA -0.927 55.506 56.400 0.054 0.000 0.757 225 E CB 2.269 31.991 29.700 0.036 0.000 1.231 225 E HN 0.040 nan 8.360 nan 0.000 0.439 226 I N 2.780 123.439 120.570 0.147 0.000 2.530 226 I HA 0.487 4.646 4.170 -0.017 0.000 0.297 226 I C -1.017 175.255 176.117 0.258 0.000 1.011 226 I CA -0.834 60.586 61.300 0.199 0.000 1.107 226 I CB 1.219 39.350 38.000 0.218 0.000 1.285 226 I HN 0.505 nan 8.210 nan 0.000 0.436 227 R N 7.606 128.202 120.500 0.160 0.000 2.437 227 R HA 0.548 4.878 4.340 -0.017 0.000 0.310 227 R C -1.612 174.732 176.300 0.073 0.000 0.955 227 R CA -0.696 55.456 56.100 0.087 0.000 0.851 227 R CB 1.309 31.600 30.300 -0.015 0.000 1.161 227 R HN 0.657 nan 8.270 nan 0.000 0.446 228 L N 3.796 125.017 121.223 -0.002 0.000 2.371 228 L HA 0.116 4.446 4.340 -0.017 0.000 0.272 228 L C 1.437 178.348 176.870 0.067 0.000 1.124 228 L CA -0.270 54.582 54.840 0.020 0.000 0.816 228 L CB 1.360 43.364 42.059 -0.091 0.000 1.129 228 L HN 0.711 nan 8.230 nan 0.000 0.448 229 Q N 1.730 121.596 119.800 0.110 0.000 2.124 229 Q HA -0.182 4.148 4.340 -0.017 0.000 0.202 229 Q C 2.073 178.134 176.000 0.102 0.000 0.977 229 Q CA 2.202 58.092 55.803 0.144 0.000 0.850 229 Q CB -0.046 28.793 28.738 0.169 0.000 0.901 229 Q HN 0.844 nan 8.270 nan 0.000 0.429 230 S N 0.042 115.779 115.700 0.062 0.000 2.359 230 S HA -0.201 4.259 4.470 -0.017 0.000 0.224 230 S C 1.543 176.139 174.600 -0.007 0.000 1.035 230 S CA 1.404 59.617 58.200 0.022 0.000 1.018 230 S CB -0.699 62.513 63.200 0.021 0.000 0.876 230 S HN 0.415 nan 8.310 nan 0.000 0.448 231 D N 0.783 121.209 120.400 0.044 0.000 2.097 231 D HA -0.134 4.496 4.640 -0.017 0.000 0.195 231 D C 1.824 178.006 176.300 -0.198 0.000 0.989 231 D CA 1.499 55.517 54.000 0.030 0.000 0.827 231 D CB -0.914 40.050 40.800 0.273 0.000 0.966 231 D HN 0.685 nan 8.370 nan 0.000 0.456 232 H N 0.724 119.687 119.070 -0.178 0.000 2.289 232 H HA -0.146 4.400 4.556 -0.017 0.000 0.294 232 H C 2.302 177.475 175.328 -0.258 0.000 1.095 232 H CA 1.321 57.249 56.048 -0.200 0.000 1.256 232 H CB -0.143 29.557 29.762 -0.102 0.000 1.359 232 H HN 0.087 nan 8.280 nan 0.000 0.487 233 L N 0.276 121.334 121.223 -0.274 0.000 2.056 233 L HA -0.186 4.144 4.340 -0.017 0.000 0.207 233 L C 2.927 179.581 176.870 -0.359 0.000 1.078 233 L CA 0.639 55.283 54.840 -0.327 0.000 0.749 233 L CB -0.317 41.640 42.059 -0.170 0.000 0.901 233 L HN 0.283 nan 8.230 nan 0.000 0.433 234 L N -0.195 120.789 121.223 -0.397 0.000 2.083 234 L HA -0.179 4.151 4.340 -0.017 0.000 0.209 234 L C 2.799 179.203 176.870 -0.777 0.000 1.083 234 L CA 1.042 55.608 54.840 -0.457 0.000 0.752 234 L CB -0.649 41.196 42.059 -0.356 0.000 0.899 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 A N -0.256 121.783 122.820 -1.301 0.000 2.125 235 A HA -0.174 4.136 4.320 -0.017 0.000 0.219 235 A C 2.286 179.532 177.584 -0.564 0.000 1.156 235 A CA 1.533 52.743 52.037 -1.378 0.000 0.671 235 A CB -0.330 17.930 19.000 -1.233 0.000 0.794 235 A HN 0.404 nan 8.150 nan 0.000 0.459 236 R N -1.316 118.921 120.500 -0.438 0.000 2.394 236 R HA 0.109 4.438 4.340 -0.017 0.000 0.220 236 R C -0.106 176.073 176.300 -0.201 0.000 0.887 236 R CA -0.116 55.815 56.100 -0.282 0.000 1.034 236 R CB 0.383 30.488 30.300 -0.325 0.000 1.179 236 R HN 0.413 nan 8.270 nan 0.000 0.561 237 D N 1.278 121.556 120.400 -0.204 0.000 2.389 237 D HA 0.029 4.659 4.640 -0.017 0.000 0.247 237 D C -1.742 174.503 176.300 -0.092 0.000 1.128 237 D CA -1.805 52.114 54.000 -0.135 0.000 0.884 237 D CB 1.664 42.388 40.800 -0.127 0.000 1.194 237 D HN -0.139 nan 8.370 nan 0.000 0.441 238 P HA -0.152 nan 4.420 nan 0.000 0.218 238 P C 1.053 178.328 177.300 -0.040 0.000 1.146 238 P CA 1.212 64.284 63.100 -0.046 0.000 0.813 238 P CB 0.244 31.921 31.700 -0.038 0.000 0.778 239 Q N -1.397 118.376 119.800 -0.045 0.000 2.172 239 Q HA -0.058 4.272 4.340 -0.017 0.000 0.200 239 Q C 1.415 177.392 176.000 -0.038 0.000 0.964 239 Q CA 1.944 57.723 55.803 -0.040 0.000 0.855 239 Q CB -0.320 28.394 28.738 -0.039 0.000 0.918 239 Q HN 0.402 nan 8.270 nan 0.000 0.444 240 T N -4.237 110.298 114.554 -0.032 0.000 2.986 240 T HA 0.384 4.724 4.350 -0.017 0.000 0.264 240 T C 1.751 176.485 174.700 0.056 0.000 0.964 240 T CA 0.292 62.397 62.100 0.008 0.000 0.895 240 T CB 0.276 69.165 68.868 0.035 0.000 1.163 240 T HN 0.140 nan 8.240 nan 0.000 0.517 241 A N 1.144 123.966 122.820 0.002 0.000 1.902 241 A HA -0.025 4.285 4.320 -0.017 0.000 0.217 241 A C 2.484 180.123 177.584 0.091 0.000 1.181 241 A CA 1.537 53.587 52.037 0.022 0.000 0.623 241 A CB -1.418 17.560 19.000 -0.038 0.000 0.818 241 A HN 0.653 nan 8.150 nan 0.000 0.443 242 c N -1.238 117.387 118.600 0.042 0.000 2.440 242 c HA -0.025 4.535 4.570 -0.017 0.000 0.278 242 c C 2.692 176.787 174.090 0.008 0.000 1.295 242 c CA 1.320 57.667 56.329 0.030 0.000 1.738 242 c CB -0.947 41.566 42.510 0.006 0.000 1.987 242 c HN 0.761 nan 8.230 nan 0.000 0.492 243 E N -0.002 120.191 120.200 -0.012 0.000 2.072 243 E HA -0.154 4.186 4.350 -0.017 0.000 0.191 243 E C 2.029 178.516 176.600 -0.189 0.000 0.985 243 E CA 1.045 57.379 56.400 -0.110 0.000 0.801 243 E CB -0.381 29.231 29.700 -0.146 0.000 0.750 243 E HN 0.707 nan 8.360 nan 0.000 0.452 244 W N 1.482 122.667 121.300 -0.193 0.000 2.317 244 W HA -0.275 4.376 4.660 -0.016 0.000 0.318 244 W C 2.129 178.601 176.519 -0.078 0.000 1.227 244 W CA 2.213 59.504 57.345 -0.091 0.000 1.269 244 W CB -0.627 28.880 29.460 0.078 0.000 1.155 244 W HN 0.270 nan 8.180 nan 0.000 0.484 245 Q N 0.247 120.192 119.800 0.241 0.000 2.170 245 Q HA -0.192 4.138 4.340 -0.017 0.000 0.203 245 Q C 2.385 178.353 176.000 -0.053 0.000 0.976 245 Q CA 2.209 58.089 55.803 0.128 0.000 0.858 245 Q CB -0.294 28.523 28.738 0.131 0.000 0.907 245 Q HN 0.245 nan 8.270 nan 0.000 0.433 246 S N -0.701 114.938 115.700 -0.100 0.000 2.469 246 S HA -0.113 4.347 4.470 -0.017 0.000 0.238 246 S C 1.419 175.968 174.600 -0.085 0.000 0.998 246 S CA 0.616 58.740 58.200 -0.126 0.000 0.957 246 S CB -0.308 62.802 63.200 -0.149 0.000 0.764 246 S HN 0.366 nan 8.310 nan 0.000 0.514 247 F N 1.839 121.601 119.950 -0.313 0.000 2.569 247 F HA 0.382 4.902 4.527 -0.011 0.000 0.295 247 F C 0.986 176.615 175.800 -0.286 0.000 1.115 247 F CA -1.389 56.350 58.000 -0.435 0.000 1.450 247 F CB -0.694 37.701 39.000 -1.008 0.000 1.107 247 F HN -0.018 nan 8.300 nan 0.000 0.563 248 V N 2.117 122.009 119.914 -0.037 0.000 2.509 248 V HA -0.091 4.019 4.120 -0.017 0.000 0.297 248 V C 0.899 176.921 176.094 -0.120 0.000 1.014 248 V CA 0.347 62.594 62.300 -0.087 0.000 1.127 248 V CB -0.496 31.174 31.823 -0.254 0.000 0.925 248 V HN 0.557 nan 8.190 nan 0.000 0.480 249 N N 3.557 122.200 118.700 -0.095 0.000 2.735 249 N HA -0.219 4.511 4.740 -0.017 0.000 0.248 249 N C -0.014 175.450 175.510 -0.078 0.000 1.083 249 N CA 1.098 54.097 53.050 -0.085 0.000 0.703 249 N CB -0.974 37.462 38.487 -0.086 0.000 1.005 249 N HN 0.794 nan 8.380 nan 0.000 0.550 250 N N 0.207 118.858 118.700 -0.083 0.000 2.664 250 N HA 0.207 4.937 4.740 -0.017 0.000 0.287 250 N C 0.671 176.116 175.510 -0.109 0.000 1.869 250 N CA -0.259 52.751 53.050 -0.066 0.000 0.832 250 N CB 0.513 38.989 38.487 -0.018 0.000 1.293 250 N HN 0.303 nan 8.380 nan 0.000 0.498 251 Q N 0.768 120.492 119.800 -0.127 0.000 2.135 251 Q HA 0.074 4.404 4.340 -0.017 0.000 0.204 251 Q C -1.103 174.822 176.000 -0.124 0.000 0.981 251 Q CA 2.023 57.729 55.803 -0.161 0.000 0.856 251 Q CB -0.533 28.133 28.738 -0.120 0.000 0.902 251 Q HN 0.352 nan 8.270 nan 0.000 0.425 252 P HA -0.178 nan 4.420 nan 0.000 0.215 252 P C 0.647 177.908 177.300 -0.065 0.000 1.153 252 P CA 1.600 64.666 63.100 -0.056 0.000 0.853 252 P CB -0.075 31.600 31.700 -0.042 0.000 0.788 253 K N -0.224 120.140 120.400 -0.060 0.000 2.031 253 K HA -0.080 4.230 4.320 -0.017 0.000 0.205 253 K C 2.063 178.627 176.600 -0.061 0.000 1.049 253 K CA 1.081 57.352 56.287 -0.027 0.000 0.939 253 K CB -0.557 31.987 32.500 0.074 0.000 0.717 253 K HN 0.007 nan 8.250 nan 0.000 0.438 254 I N 1.443 121.825 120.570 -0.313 0.000 2.113 254 I HA -0.390 3.770 4.170 -0.017 0.000 0.242 254 I C 2.560 178.572 176.117 -0.176 0.000 1.064 254 I CA 1.655 62.529 61.300 -0.710 0.000 1.320 254 I CB -0.379 37.082 38.000 -0.898 0.000 1.028 254 I HN 0.362 nan 8.210 nan 0.000 0.406 255 Q N 0.190 119.957 119.800 -0.055 0.000 2.020 255 Q HA -0.239 4.091 4.340 -0.017 0.000 0.202 255 Q C 2.184 178.226 176.000 0.071 0.000 0.982 255 Q CA 1.776 57.640 55.803 0.103 0.000 0.838 255 Q CB -0.398 28.375 28.738 0.058 0.000 0.899 255 Q HN 0.514 nan 8.270 nan 0.000 0.423 256 N N 0.549 119.239 118.700 -0.016 0.000 2.043 256 N HA -0.177 4.553 4.740 -0.017 0.000 0.193 256 N C 1.693 177.147 175.510 -0.094 0.000 1.037 256 N CA 1.196 54.213 53.050 -0.056 0.000 0.851 256 N CB 0.129 38.560 38.487 -0.092 0.000 1.027 256 N HN 0.113 nan 8.380 nan 0.000 0.422 257 R N -0.215 120.181 120.500 -0.175 0.000 2.119 257 R HA -0.037 4.293 4.340 -0.017 0.000 0.222 257 R C 2.028 178.347 176.300 0.033 0.000 1.088 257 R CA 0.314 56.211 56.100 -0.337 0.000 0.984 257 R CB -1.177 28.544 30.300 -0.965 0.000 0.884 257 R HN 0.320 nan 8.270 nan 0.000 0.447 258 F N 1.573 121.529 119.950 0.010 0.000 2.146 258 F HA -0.068 4.451 4.527 -0.012 0.000 0.298 258 F C 2.217 178.050 175.800 0.054 0.000 1.096 258 F CA 1.145 59.209 58.000 0.107 0.000 1.275 258 F CB -0.319 38.810 39.000 0.215 0.000 1.008 258 F HN 0.017 nan 8.300 nan 0.000 0.480 259 A N 0.319 123.152 122.820 0.022 0.000 1.877 259 A HA -0.053 4.257 4.320 -0.017 0.000 0.216 259 A C 2.418 179.959 177.584 -0.072 0.000 1.186 259 A CA 1.866 53.859 52.037 -0.075 0.000 0.620 259 A CB -1.570 17.430 19.000 -0.000 0.000 0.822 259 A HN 0.461 nan 8.150 nan 0.000 0.443 260 A N -0.994 121.812 122.820 -0.023 0.000 1.902 260 A HA -0.070 4.239 4.320 -0.017 0.000 0.217 260 A C 2.299 179.917 177.584 0.058 0.000 1.181 260 A CA 2.313 54.361 52.037 0.019 0.000 0.623 260 A CB -1.179 17.828 19.000 0.012 0.000 0.818 260 A HN 0.450 nan 8.150 nan 0.000 0.443 261 T N -0.255 114.346 114.554 0.078 0.000 2.896 261 T HA -0.040 4.300 4.350 -0.017 0.000 0.263 261 T C 1.948 176.662 174.700 0.024 0.000 1.050 261 T CA 1.230 63.430 62.100 0.167 0.000 1.140 261 T CB -0.194 68.867 68.868 0.321 0.000 0.877 261 T HN 0.226 nan 8.240 nan 0.000 0.457 262 M N 1.593 121.069 119.600 -0.206 0.000 2.108 262 M HA -0.063 4.407 4.480 -0.017 0.000 0.261 262 M C 2.684 178.948 176.300 -0.060 0.000 1.066 262 M CA 1.183 56.324 55.300 -0.264 0.000 1.107 262 M CB -1.402 30.846 32.600 -0.586 0.000 1.356 262 M HN 0.288 nan 8.290 nan 0.000 0.406 263 S N 0.218 115.909 115.700 -0.016 0.000 2.359 263 S HA -0.215 4.245 4.470 -0.017 0.000 0.224 263 S C 2.011 176.655 174.600 0.073 0.000 1.035 263 S CA 1.900 60.141 58.200 0.067 0.000 1.018 263 S CB -0.180 63.081 63.200 0.101 0.000 0.876 263 S HN 0.479 nan 8.310 nan 0.000 0.448 264 K N 0.149 120.607 120.400 0.096 0.000 2.063 264 K HA -0.112 4.198 4.320 -0.017 0.000 0.208 264 K C 2.392 179.083 176.600 0.151 0.000 1.048 264 K CA 1.701 58.051 56.287 0.105 0.000 0.928 264 K CB -0.333 32.280 32.500 0.187 0.000 0.713 264 K HN 0.478 nan 8.250 nan 0.000 0.442 265 M N 0.265 120.028 119.600 0.271 0.000 2.132 265 M HA -0.111 4.359 4.480 -0.017 0.000 0.263 265 M C 2.008 178.400 176.300 0.153 0.000 1.065 265 M CA 1.732 57.227 55.300 0.327 0.000 1.122 265 M CB -0.160 32.579 32.600 0.233 0.000 1.365 265 M HN 0.302 nan 8.290 nan 0.000 0.411 266 A N 0.049 122.933 122.820 0.106 0.000 2.125 266 A HA -0.093 4.217 4.320 -0.017 0.000 0.219 266 A C 1.709 179.318 177.584 0.041 0.000 1.156 266 A CA 1.151 53.246 52.037 0.097 0.000 0.671 266 A CB -0.659 18.419 19.000 0.129 0.000 0.794 266 A HN 0.614 nan 8.150 nan 0.000 0.459 267 L N -0.588 120.628 121.223 -0.012 0.000 2.728 267 L HA 0.273 4.603 4.340 -0.017 0.000 0.238 267 L C -0.091 176.677 176.870 -0.170 0.000 1.143 267 L CA -0.441 54.341 54.840 -0.097 0.000 0.937 267 L CB 0.098 42.064 42.059 -0.154 0.000 1.225 267 L HN 0.210 nan 8.230 nan 0.000 0.507 268 L N 1.155 122.258 121.223 -0.200 0.000 2.559 268 L HA 0.061 4.391 4.340 -0.017 0.000 0.274 268 L C 1.405 178.001 176.870 -0.456 0.000 1.205 268 L CA 0.992 55.541 54.840 -0.485 0.000 0.907 268 L CB 0.239 42.014 42.059 -0.474 0.000 1.153 268 L HN 0.450 nan 8.230 nan 0.000 0.490 269 G N 1.921 110.379 108.800 -0.571 0.000 2.176 269 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.253 269 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.253 269 G C 0.183 175.053 174.900 -0.049 0.000 0.979 269 G CA -0.271 44.752 45.100 -0.129 0.000 0.641 269 G HN 0.525 nan 8.290 nan 0.000 0.530 270 Q N -0.125 119.607 119.800 -0.114 0.000 2.445 270 Q HA 0.637 4.966 4.340 -0.017 0.000 0.281 270 Q C -1.447 174.486 176.000 -0.111 0.000 1.101 270 Q CA -0.695 55.056 55.803 -0.087 0.000 0.833 270 Q CB 1.903 30.585 28.738 -0.093 0.000 1.416 270 Q HN 0.239 nan 8.270 nan 0.000 0.451 271 D N 0.624 120.958 120.400 -0.110 0.000 2.469 271 D HA 0.105 4.735 4.640 -0.017 0.000 0.251 271 D C 0.548 176.737 176.300 -0.185 0.000 1.173 271 D CA -0.309 53.614 54.000 -0.128 0.000 0.882 271 D CB 0.914 41.667 40.800 -0.078 0.000 1.129 271 D HN 0.531 nan 8.370 nan 0.000 0.549 272 K N 1.841 122.065 120.400 -0.293 0.000 2.280 272 K HA -0.149 4.161 4.320 -0.017 0.000 0.202 272 K C 1.088 177.507 176.600 -0.302 0.000 1.047 272 K CA 1.680 57.668 56.287 -0.498 0.000 0.942 272 K CB -0.238 31.733 32.500 -0.881 0.000 0.739 272 K HN 0.389 nan 8.250 nan 0.000 0.457 273 T N -1.315 113.132 114.554 -0.178 0.000 3.055 273 T HA 0.080 4.420 4.350 -0.017 0.000 0.265 273 T C 1.353 176.020 174.700 -0.056 0.000 1.111 273 T CA 0.270 62.315 62.100 -0.091 0.000 1.118 273 T CB 0.107 68.936 68.868 -0.066 0.000 0.909 273 T HN 0.089 nan 8.240 nan 0.000 0.501 274 K N 0.669 121.029 120.400 -0.066 0.000 2.404 274 K HA 0.424 4.734 4.320 -0.017 0.000 0.194 274 K C 0.510 177.095 176.600 -0.026 0.000 1.023 274 K CA 0.001 56.265 56.287 -0.037 0.000 1.094 274 K CB 0.126 32.605 32.500 -0.036 0.000 0.841 274 K HN 0.459 nan 8.250 nan 0.000 0.523 275 L N 0.249 121.455 121.223 -0.027 0.000 2.271 275 L HA 0.531 4.861 4.340 -0.017 0.000 0.265 275 L C -0.043 176.886 176.870 0.097 0.000 1.013 275 L CA -1.173 53.676 54.840 0.015 0.000 0.820 275 L CB 1.424 43.479 42.059 -0.007 0.000 1.352 275 L HN -0.197 nan 8.230 nan 0.000 0.443 276 I N 0.475 121.100 120.570 0.092 0.000 2.404 276 I HA 0.175 4.335 4.170 -0.017 0.000 0.293 276 I C -0.587 175.536 176.117 0.008 0.000 0.992 276 I CA -0.543 60.796 61.300 0.065 0.000 1.149 276 I CB 1.813 39.815 38.000 0.003 0.000 1.315 276 I HN 0.471 nan 8.210 nan 0.000 0.446 277 D N 5.479 125.851 120.400 -0.047 0.000 2.358 277 D HA 0.105 4.735 4.640 -0.017 0.000 0.258 277 D C -0.254 175.863 176.300 -0.305 0.000 1.223 277 D CA 0.058 53.781 54.000 -0.462 0.000 0.886 277 D CB 0.814 41.412 40.800 -0.337 0.000 1.120 277 D HN 0.520 nan 8.370 nan 0.000 0.482 278 c N 2.880 121.287 118.600 -0.322 0.000 2.969 278 c HA 0.163 4.723 4.570 -0.017 0.000 0.260 278 c C 2.062 176.150 174.090 -0.004 0.000 1.618 278 c CA -0.466 55.815 56.329 -0.080 0.000 1.774 278 c CB -1.057 41.485 42.510 0.054 0.000 3.063 278 c HN 0.578 nan 8.230 nan 0.000 0.506 279 S N 2.342 117.962 115.700 -0.134 0.000 2.400 279 S HA -0.192 4.268 4.470 -0.017 0.000 0.232 279 S C 1.656 176.244 174.600 -0.020 0.000 1.025 279 S CA 2.180 60.340 58.200 -0.066 0.000 0.993 279 S CB -0.245 62.870 63.200 -0.143 0.000 0.808 279 S HN 0.908 nan 8.310 nan 0.000 0.478 280 D N 1.055 121.441 120.400 -0.023 0.000 2.371 280 D HA -0.018 4.611 4.640 -0.017 0.000 0.221 280 D C 1.359 177.684 176.300 0.041 0.000 0.986 280 D CA 0.232 54.239 54.000 0.012 0.000 0.899 280 D CB -0.412 40.402 40.800 0.024 0.000 0.902 280 D HN 0.285 nan 8.370 nan 0.000 0.530 281 V N 0.531 120.443 119.914 -0.003 0.000 2.871 281 V HA -0.031 4.078 4.120 -0.017 0.000 0.256 281 V C 1.147 177.245 176.094 0.007 0.000 1.082 281 V CA 0.287 62.550 62.300 -0.062 0.000 1.105 281 V CB -0.408 31.244 31.823 -0.285 0.000 0.713 281 V HN 0.223 nan 8.190 nan 0.000 0.473 282 I N 1.994 122.553 120.570 -0.017 0.000 2.618 282 I HA 0.155 4.315 4.170 -0.017 0.000 0.284 282 I C -1.998 174.091 176.117 -0.047 0.000 1.146 282 I CA -2.528 58.718 61.300 -0.091 0.000 1.425 282 I CB -0.231 37.702 38.000 -0.111 0.000 1.383 282 I HN 0.111 nan 8.210 nan 0.000 0.562 283 P HA 0.033 nan 4.420 nan 0.000 0.269 283 P C -0.287 176.991 177.300 -0.038 0.000 1.217 283 P CA -0.037 63.046 63.100 -0.028 0.000 0.783 283 P CB 0.249 31.924 31.700 -0.042 0.000 0.898 284 T N 3.924 118.466 114.554 -0.020 0.000 2.752 284 T HA 0.243 4.583 4.350 -0.017 0.000 0.295 284 T C -2.031 172.649 174.700 -0.034 0.000 0.923 284 T CA -0.755 61.331 62.100 -0.023 0.000 1.112 284 T CB -0.478 68.384 68.868 -0.010 0.000 0.884 284 T HN 0.312 nan 8.240 nan 0.000 0.525 285 P HA 0.272 nan 4.420 nan 0.000 0.272 285 P C -2.406 174.878 177.300 -0.027 0.000 1.223 285 P CA -1.402 61.670 63.100 -0.047 0.000 0.784 285 P CB -0.381 31.286 31.700 -0.055 0.000 0.923 286 P HA 0.237 nan 4.420 nan 0.000 0.272 286 P C -0.721 176.576 177.300 -0.004 0.000 1.230 286 P CA -0.216 62.876 63.100 -0.013 0.000 0.788 286 P CB 0.367 32.058 31.700 -0.014 0.000 0.949 287 A N 1.856 124.676 122.820 -0.001 0.000 2.264 287 A HA 0.493 4.802 4.320 -0.017 0.000 0.304 287 A C 0.113 177.699 177.584 0.005 0.000 1.100 287 A CA -0.774 51.265 52.037 0.003 0.000 0.839 287 A CB -0.035 18.965 19.000 0.000 0.000 1.121 287 A HN 0.520 nan 8.150 nan 0.000 0.496 288 L N 0.928 122.154 121.223 0.005 0.000 2.467 288 L HA 0.153 4.483 4.340 -0.017 0.000 0.270 288 L C 0.818 177.690 176.870 0.003 0.000 1.205 288 L CA -0.226 54.616 54.840 0.003 0.000 0.828 288 L CB 0.528 42.584 42.059 -0.004 0.000 1.101 288 L HN 0.544 nan 8.230 nan 0.000 0.479 289 V N 0.486 120.404 119.914 0.006 0.000 3.250 289 V HA 0.190 4.300 4.120 -0.017 0.000 0.240 289 V C 0.810 176.910 176.094 0.011 0.000 1.275 289 V CA 0.625 62.928 62.300 0.006 0.000 1.206 289 V CB 0.974 32.799 31.823 0.004 0.000 0.976 289 V HN 0.859 nan 8.190 nan 0.000 0.467 290 G N 0.061 108.873 108.800 0.021 0.000 2.389 290 G HA2 0.635 4.585 3.960 -0.017 0.000 0.328 290 G HA3 0.635 4.585 3.960 -0.017 0.000 0.328 290 G C -0.279 174.655 174.900 0.057 0.000 1.133 290 G CA 0.287 45.407 45.100 0.034 0.000 0.891 290 G HN 0.440 nan 8.290 nan 0.000 0.485 291 A N 0.701 123.563 122.820 0.070 0.000 2.351 291 A HA 0.708 5.018 4.320 -0.017 0.000 0.257 291 A C 1.025 178.708 177.584 0.166 0.000 1.087 291 A CA 0.270 52.355 52.037 0.081 0.000 0.798 291 A CB 0.257 19.294 19.000 0.061 0.000 1.033 291 A HN 1.877 nan 8.150 nan 0.000 0.488 292 A N 1.998 124.861 122.820 0.072 0.000 2.520 292 A HA 0.542 4.852 4.320 -0.017 0.000 0.235 292 A C 0.325 177.956 177.584 0.078 0.000 1.065 292 A CA 0.510 52.547 52.037 -0.001 0.000 0.764 292 A CB -0.259 18.707 19.000 -0.057 0.000 1.002 292 A HN 1.404 nan 8.150 nan 0.000 0.502 293 H N 0.007 119.091 119.070 0.023 0.000 3.064 293 H HA 0.458 5.000 4.556 -0.023 0.000 0.352 293 H C -1.506 173.852 175.328 0.051 0.000 1.260 293 H CA -1.051 55.021 56.048 0.040 0.000 1.160 293 H CB 0.239 30.018 29.762 0.028 0.000 1.879 293 H HN 0.504 nan 8.280 nan 0.000 0.544 294 L N 1.808 123.135 121.223 0.173 0.000 2.452 294 L HA 0.226 4.556 4.340 -0.017 0.000 0.267 294 L C -2.018 174.969 176.870 0.195 0.000 1.188 294 L CA -1.686 53.230 54.840 0.126 0.000 0.821 294 L CB 0.130 42.287 42.059 0.164 0.000 1.102 294 L HN 0.357 nan 8.230 nan 0.000 0.470 295 P HA -0.027 nan 4.420 nan 0.000 0.267 295 P C -0.728 176.719 177.300 0.245 0.000 1.201 295 P CA -0.175 62.968 63.100 0.071 0.000 0.775 295 P CB 0.449 31.933 31.700 -0.361 0.000 0.854 296 A N 2.508 125.456 122.820 0.213 0.000 2.511 296 A HA 0.432 4.741 4.320 -0.017 0.000 0.242 296 A C 1.551 179.294 177.584 0.265 0.000 1.069 296 A CA 0.720 52.867 52.037 0.182 0.000 0.763 296 A CB -1.307 17.749 19.000 0.093 0.000 1.001 296 A HN 0.870 nan 8.150 nan 0.000 0.498 297 G N 0.680 109.582 108.800 0.171 0.000 2.199 297 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.254 297 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.254 297 G C -0.009 174.876 174.900 -0.025 0.000 0.982 297 G CA 0.450 45.586 45.100 0.060 0.000 0.632 297 G HN 0.655 nan 8.290 nan 0.000 0.529 298 F N 1.827 121.788 119.950 0.019 0.000 2.377 298 F HA 0.699 5.218 4.527 -0.013 0.000 0.328 298 F C 0.999 176.806 175.800 0.013 0.000 1.094 298 F CA -0.073 57.932 58.000 0.009 0.000 1.093 298 F CB 1.862 40.867 39.000 0.009 0.000 1.214 298 F HN 0.368 nan 8.300 nan 0.000 0.518 299 S N 1.303 117.093 115.700 0.149 0.000 2.806 299 S HA 0.426 4.886 4.470 -0.017 0.000 0.306 299 S C 0.296 174.935 174.600 0.065 0.000 1.167 299 S CA -0.758 57.499 58.200 0.095 0.000 0.847 299 S CB 0.965 64.191 63.200 0.044 0.000 1.216 299 S HN 0.543 nan 8.310 nan 0.000 0.532 300 L N 2.105 123.356 121.223 0.047 0.000 2.127 300 L HA -0.036 4.294 4.340 -0.017 0.000 0.211 300 L C 2.617 179.469 176.870 -0.030 0.000 1.089 300 L CA 2.699 57.543 54.840 0.007 0.000 0.757 300 L CB -1.148 40.941 42.059 0.050 0.000 0.899 300 L HN 0.968 nan 8.230 nan 0.000 0.434 301 S N -1.948 113.746 115.700 -0.010 0.000 2.469 301 S HA -0.167 4.293 4.470 -0.017 0.000 0.238 301 S C 1.512 176.096 174.600 -0.027 0.000 0.998 301 S CA 1.204 59.392 58.200 -0.021 0.000 0.957 301 S CB -0.670 62.520 63.200 -0.018 0.000 0.764 301 S HN 0.559 nan 8.310 nan 0.000 0.514 302 D N 0.991 121.387 120.400 -0.007 0.000 2.347 302 D HA 0.146 4.776 4.640 -0.017 0.000 0.213 302 D C 0.125 176.406 176.300 -0.031 0.000 0.985 302 D CA 0.264 54.281 54.000 0.028 0.000 0.879 302 D CB 0.205 41.113 40.800 0.180 0.000 0.919 302 D HN 0.307 nan 8.370 nan 0.000 0.526 303 V N 1.923 121.756 119.914 -0.134 0.000 2.498 303 V HA 0.057 4.167 4.120 -0.017 0.000 0.279 303 V C 0.589 176.560 176.094 -0.204 0.000 1.048 303 V CA -0.373 61.755 62.300 -0.287 0.000 0.967 303 V CB 1.429 32.847 31.823 -0.675 0.000 0.988 303 V HN -0.062 nan 8.190 nan 0.000 0.473 304 E N 4.545 124.646 120.200 -0.165 0.000 1.856 304 E HA 0.149 4.489 4.350 -0.017 0.000 0.263 304 E C -0.293 176.246 176.600 -0.102 0.000 1.137 304 E CA -0.181 56.155 56.400 -0.106 0.000 1.007 304 E CB 0.253 29.909 29.700 -0.073 0.000 1.117 304 E HN 0.650 nan 8.360 nan 0.000 0.438 305 Q N 0.983 120.732 119.800 -0.085 0.000 2.274 305 Q HA 0.083 4.413 4.340 -0.017 0.000 0.280 305 Q C 0.478 176.482 176.000 0.006 0.000 1.047 305 Q CA 0.126 55.924 55.803 -0.008 0.000 0.907 305 Q CB 0.878 29.636 28.738 0.033 0.000 1.171 305 Q HN 0.532 nan 8.270 nan 0.000 0.381 306 A N 2.257 125.097 122.820 0.032 0.000 2.585 306 A HA 0.136 4.446 4.320 -0.017 0.000 0.266 306 A C -0.106 177.488 177.584 0.016 0.000 1.178 306 A CA -0.337 51.699 52.037 -0.003 0.000 0.966 306 A CB 0.554 19.522 19.000 -0.054 0.000 1.170 306 A HN 0.727 nan 8.150 nan 0.000 0.558 307 c N 0.782 119.412 118.600 0.051 0.000 2.225 307 c HA 0.655 5.215 4.570 -0.017 0.000 0.323 307 c C 1.790 175.900 174.090 0.033 0.000 1.164 307 c CA -0.039 56.315 56.329 0.042 0.000 1.565 307 c CB -0.416 42.130 42.510 0.059 0.000 2.124 307 c HN 0.641 nan 8.230 nan 0.000 0.461 308 A N 4.433 127.263 122.820 0.016 0.000 1.933 308 A HA 0.049 4.359 4.320 -0.017 0.000 0.218 308 A C 2.289 179.881 177.584 0.014 0.000 1.175 308 A CA 2.041 54.086 52.037 0.013 0.000 0.628 308 A CB -0.594 18.408 19.000 0.003 0.000 0.814 308 A HN 1.344 nan 8.150 nan 0.000 0.444 309 A N -1.489 121.338 122.820 0.012 0.000 1.969 309 A HA 0.173 4.483 4.320 -0.017 0.000 0.218 309 A C 1.056 178.648 177.584 0.013 0.000 1.169 309 A CA 1.724 53.767 52.037 0.010 0.000 0.635 309 A CB -0.291 18.712 19.000 0.005 0.000 0.810 309 A HN 0.400 nan 8.150 nan 0.000 0.445 310 T N 0.613 115.179 114.554 0.021 0.000 3.011 310 T HA 0.502 4.842 4.350 -0.017 0.000 0.303 310 T C -3.115 171.610 174.700 0.043 0.000 0.997 310 T CA -0.967 61.145 62.100 0.021 0.000 1.007 310 T CB 2.158 71.030 68.868 0.007 0.000 1.017 310 T HN -0.062 nan 8.240 nan 0.000 0.443 311 P HA 0.281 nan 4.420 nan 0.000 0.271 311 P C -0.337 177.033 177.300 0.117 0.000 1.218 311 P CA -0.677 62.477 63.100 0.090 0.000 0.780 311 P CB 0.352 32.096 31.700 0.073 0.000 0.901 312 F N 4.564 124.527 119.950 0.022 0.000 2.607 312 F HA 0.107 4.622 4.527 -0.019 0.000 0.374 312 F C -1.482 174.334 175.800 0.028 0.000 1.104 312 F CA -1.166 56.852 58.000 0.030 0.000 1.296 312 F CB -0.142 38.878 39.000 0.034 0.000 1.085 312 F HN 0.280 nan 8.300 nan 0.000 0.584 313 P HA 0.114 nan 4.420 nan 0.000 0.269 313 P C -1.419 175.906 177.300 0.041 0.000 1.215 313 P CA -0.435 62.577 63.100 -0.147 0.000 0.780 313 P CB 0.676 32.226 31.700 -0.250 0.000 0.898 314 A N 3.910 126.766 122.820 0.060 0.000 2.395 314 A HA 0.414 4.724 4.320 -0.017 0.000 0.286 314 A C 0.170 177.803 177.584 0.081 0.000 1.193 314 A CA -0.281 51.815 52.037 0.098 0.000 0.852 314 A CB -0.855 18.186 19.000 0.068 0.000 1.118 314 A HN 0.485 nan 8.150 nan 0.000 0.524 315 L N 2.436 123.735 121.223 0.127 0.000 2.342 315 L HA 0.540 4.870 4.340 -0.017 0.000 0.271 315 L C 1.017 177.957 176.870 0.116 0.000 1.008 315 L CA -0.851 54.056 54.840 0.112 0.000 0.818 315 L CB 2.199 44.345 42.059 0.145 0.000 1.296 315 L HN 0.797 nan 8.230 nan 0.000 0.427 316 T N -0.620 113.994 114.554 0.101 0.000 2.788 316 T HA 0.704 5.044 4.350 -0.017 0.000 0.287 316 T C -0.007 174.773 174.700 0.133 0.000 1.007 316 T CA -0.416 61.743 62.100 0.098 0.000 1.005 316 T CB 1.682 70.593 68.868 0.071 0.000 1.012 316 T HN 0.724 nan 8.240 nan 0.000 0.530 317 A N 0.000 122.891 122.820 0.118 0.000 2.254 317 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 317 A CA 0.000 52.124 52.037 0.145 0.000 0.836 317 A CB 0.000 19.098 19.000 0.162 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486