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 2qrk_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTLHLRAET KPLEARAALT PTTVKKLIAK GFKIYVEDSP QSTFNINEYR DATA SEQUENCE QAGAIIVPAG SWKTAPRDRI IIGLKEMPET DTFPLVHEHI QFAHCYKDQA DATA SEQUENCE GWQNVLMRFI KGHGTLYDLE FLENDQGRRV AAFGFYAGFA GAALGVRDWA DATA SEQUENCE FKQTHSDDED LPAVSPYPNE KALVKDVTKD YKEALATGAR KPTVLIIGAL DATA SEQUENCE GRCGSGAIDL LHKVGIPDAN ILKWDIKETS RGGPFDEIPQ ADIFINCIYL DATA SEQUENCE SKPIAPFTNM EKLNNPNRRL RTVVDVSADT TNPHNPIPIY TVATVFNKPT DATA SEQUENCE VLVPTTAGPK LSVISIDHLP SLLPREASEF FSHDLLPSLE LLPQRKTAPV DATA SEQUENCE WVRAKKLFDR HCARV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.437 177.584 -0.246 0.000 1.274 3 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 3 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 4 V N 1.702 121.348 119.914 -0.446 0.000 2.567 4 V HA 0.627 4.758 4.120 0.019 0.000 0.289 4 V C 0.388 176.393 176.094 -0.149 0.000 1.049 4 V CA -0.081 62.013 62.300 -0.344 0.000 0.969 4 V CB 1.803 33.319 31.823 -0.512 0.000 0.995 4 V HN 0.919 nan 8.190 nan 0.000 0.471 5 T N 6.502 121.057 114.554 0.002 0.000 2.758 5 T HA 0.610 4.971 4.350 0.019 0.000 0.285 5 T C -0.397 174.402 174.700 0.165 0.000 0.981 5 T CA -0.218 61.962 62.100 0.134 0.000 0.965 5 T CB 0.698 69.673 68.868 0.178 0.000 0.927 5 T HN 0.327 nan 8.240 nan 0.000 0.448 6 L N 2.874 124.230 121.223 0.222 0.000 2.331 6 L HA 0.528 4.879 4.340 0.019 0.000 0.275 6 L C -0.269 176.732 176.870 0.219 0.000 1.022 6 L CA -0.916 54.028 54.840 0.173 0.000 0.812 6 L CB 1.618 43.759 42.059 0.137 0.000 1.257 6 L HN 0.732 nan 8.230 nan 0.000 0.435 7 H N 2.937 122.033 119.070 0.043 0.000 2.970 7 H HA 0.359 4.925 4.556 0.015 0.000 0.315 7 H C -1.190 174.124 175.328 -0.023 0.000 0.992 7 H CA -0.870 55.204 56.048 0.043 0.000 1.363 7 H CB 1.453 31.192 29.762 -0.038 0.000 1.532 7 H HN 0.386 nan 8.280 nan 0.000 0.514 8 L N 6.691 127.907 121.223 -0.012 0.000 2.342 8 L HA 0.257 4.608 4.340 0.019 0.000 0.285 8 L C 0.175 177.056 176.870 0.018 0.000 1.095 8 L CA -0.121 54.703 54.840 -0.026 0.000 0.843 8 L CB -0.078 41.893 42.059 -0.147 0.000 1.201 8 L HN 0.695 nan 8.230 nan 0.000 0.445 9 R N 4.563 125.107 120.500 0.073 0.000 2.539 9 R HA 0.685 5.036 4.340 0.019 0.000 0.275 9 R C -0.216 176.121 176.300 0.062 0.000 1.077 9 R CA -0.302 55.857 56.100 0.100 0.000 1.097 9 R CB 0.462 30.678 30.300 -0.141 0.000 1.018 9 R HN 0.677 nan 8.270 nan 0.000 0.483 10 A N 3.215 126.106 122.820 0.118 0.000 2.488 10 A HA 0.096 4.427 4.320 0.019 0.000 0.249 10 A C -0.014 177.628 177.584 0.095 0.000 1.083 10 A CA -0.483 51.612 52.037 0.097 0.000 0.768 10 A CB 0.162 19.229 19.000 0.111 0.000 1.017 10 A HN 0.782 nan 8.150 nan 0.000 0.496 11 E N 1.413 121.655 120.200 0.070 0.000 2.398 11 E HA 0.152 4.513 4.350 0.019 0.000 0.263 11 E C 0.999 177.636 176.600 0.062 0.000 1.046 11 E CA 0.859 57.291 56.400 0.054 0.000 0.908 11 E CB 0.646 30.367 29.700 0.034 0.000 0.963 11 E HN 0.774 nan 8.360 nan 0.000 0.431 12 T N -1.455 113.132 114.554 0.056 0.000 2.958 12 T HA 0.127 4.489 4.350 0.019 0.000 0.256 12 T C 0.649 175.363 174.700 0.025 0.000 0.983 12 T CA -0.364 61.770 62.100 0.056 0.000 0.924 12 T CB 0.346 69.266 68.868 0.087 0.000 1.136 12 T HN 0.040 nan 8.240 nan 0.000 0.506 13 K N 3.337 123.740 120.400 0.005 0.000 2.451 13 K HA 0.300 4.631 4.320 0.019 0.000 0.280 13 K C -2.741 173.836 176.600 -0.038 0.000 1.020 13 K CA -1.838 54.436 56.287 -0.023 0.000 1.008 13 K CB 0.151 32.624 32.500 -0.046 0.000 0.917 13 K HN 0.108 nan 8.250 nan 0.000 0.478 14 P HA -0.092 nan 4.420 nan 0.000 0.258 14 P C -0.467 176.785 177.300 -0.080 0.000 1.172 14 P CA 0.630 63.697 63.100 -0.054 0.000 0.762 14 P CB 0.235 31.897 31.700 -0.064 0.000 0.764 15 L N -0.197 120.993 121.223 -0.056 0.000 4.291 15 L HA -0.245 4.106 4.340 0.019 0.000 0.413 15 L C 0.511 177.341 176.870 -0.065 0.000 1.162 15 L CA 0.413 55.219 54.840 -0.055 0.000 0.961 15 L CB -1.729 40.283 42.059 -0.078 0.000 2.095 15 L HN 0.360 nan 8.230 nan 0.000 0.838 16 E N 1.312 121.476 120.200 -0.061 0.000 2.052 16 E HA 0.546 4.907 4.350 0.019 0.000 0.283 16 E C 0.685 177.272 176.600 -0.022 0.000 1.071 16 E CA 0.592 56.952 56.400 -0.066 0.000 0.851 16 E CB 1.399 31.055 29.700 -0.074 0.000 1.066 16 E HN 0.250 nan 8.360 nan 0.000 0.396 17 A N 5.542 128.350 122.820 -0.019 0.000 2.390 17 A HA 0.238 4.569 4.320 0.019 0.000 0.232 17 A C 0.731 178.338 177.584 0.039 0.000 1.233 17 A CA -0.172 51.870 52.037 0.008 0.000 0.907 17 A CB 0.174 19.165 19.000 -0.014 0.000 0.967 17 A HN 0.502 nan 8.150 nan 0.000 0.512 18 R N -0.626 119.893 120.500 0.032 0.000 2.580 18 R HA 0.672 5.023 4.340 0.019 0.000 0.267 18 R C -0.183 176.248 176.300 0.218 0.000 1.125 18 R CA 0.413 56.583 56.100 0.117 0.000 1.188 18 R CB 0.695 31.002 30.300 0.012 0.000 1.155 18 R HN 0.294 nan 8.270 nan 0.000 0.586 19 A N -0.321 122.704 122.820 0.342 0.000 2.520 19 A HA 0.562 4.894 4.320 0.019 0.000 0.298 19 A C 0.018 177.784 177.584 0.304 0.000 1.051 19 A CA -0.319 51.902 52.037 0.306 0.000 0.690 19 A CB 1.714 20.945 19.000 0.385 0.000 1.281 19 A HN 0.746 nan 8.150 nan 0.000 0.402 20 A N 1.521 124.494 122.820 0.255 0.000 1.968 20 A HA 0.380 4.711 4.320 0.019 0.000 0.217 20 A C 0.647 178.399 177.584 0.279 0.000 1.169 20 A CA 1.064 53.316 52.037 0.358 0.000 0.638 20 A CB -0.309 18.875 19.000 0.306 0.000 0.812 20 A HN 0.720 nan 8.150 nan 0.000 0.446 21 L N 0.432 121.745 121.223 0.149 0.000 2.346 21 L HA 0.434 4.786 4.340 0.019 0.000 0.276 21 L C 0.220 177.104 176.870 0.025 0.000 1.006 21 L CA -0.675 54.198 54.840 0.056 0.000 0.817 21 L CB 2.168 44.238 42.059 0.019 0.000 1.272 21 L HN 0.268 nan 8.230 nan 0.000 0.421 22 T N -1.539 112.933 114.554 -0.137 0.000 2.936 22 T HA 0.425 4.787 4.350 0.019 0.000 0.282 22 T C -2.147 172.301 174.700 -0.421 0.000 1.003 22 T CA -2.035 59.741 62.100 -0.539 0.000 1.005 22 T CB 1.946 70.518 68.868 -0.494 0.000 1.097 22 T HN 0.240 nan 8.240 nan 0.000 0.532 23 P HA -0.093 nan 4.420 nan 0.000 0.216 23 P C 1.577 178.745 177.300 -0.220 0.000 1.150 23 P CA 1.323 64.110 63.100 -0.522 0.000 0.843 23 P CB -0.250 31.104 31.700 -0.577 0.000 0.787 24 T N -0.999 113.450 114.554 -0.175 0.000 2.708 24 T HA -0.143 4.218 4.350 0.019 0.000 0.266 24 T C 1.835 176.464 174.700 -0.118 0.000 1.037 24 T CA 2.307 64.370 62.100 -0.061 0.000 1.146 24 T CB -1.257 67.669 68.868 0.097 0.000 0.865 24 T HN 0.344 nan 8.240 nan 0.000 0.435 25 T N 0.472 114.890 114.554 -0.226 0.000 2.904 25 T HA -0.004 4.357 4.350 0.019 0.000 0.267 25 T C 2.049 176.629 174.700 -0.199 0.000 1.059 25 T CA 0.644 62.562 62.100 -0.303 0.000 1.137 25 T CB -0.819 67.815 68.868 -0.391 0.000 0.879 25 T HN 0.167 nan 8.240 nan 0.000 0.467 26 V N 1.995 121.833 119.914 -0.126 0.000 2.255 26 V HA -0.185 3.946 4.120 0.019 0.000 0.247 26 V C 2.843 178.892 176.094 -0.076 0.000 1.051 26 V CA 2.205 64.462 62.300 -0.072 0.000 1.018 26 V CB -0.728 31.120 31.823 0.043 0.000 0.641 26 V HN 0.528 nan 8.190 nan 0.000 0.445 27 K N 0.013 120.374 120.400 -0.065 0.000 2.074 27 K HA -0.261 4.071 4.320 0.019 0.000 0.209 27 K C 2.224 178.791 176.600 -0.055 0.000 1.048 27 K CA 1.873 58.131 56.287 -0.047 0.000 0.926 27 K CB -0.142 32.335 32.500 -0.038 0.000 0.713 27 K HN 0.411 nan 8.250 nan 0.000 0.444 28 K N 0.303 120.654 120.400 -0.083 0.000 2.057 28 K HA -0.093 4.238 4.320 0.019 0.000 0.206 28 K C 2.154 178.684 176.600 -0.117 0.000 1.050 28 K CA 1.251 57.485 56.287 -0.087 0.000 0.935 28 K CB -0.071 32.366 32.500 -0.105 0.000 0.715 28 K HN 0.141 nan 8.250 nan 0.000 0.439 29 L N 0.825 121.927 121.223 -0.202 0.000 2.056 29 L HA -0.166 4.186 4.340 0.019 0.000 0.207 29 L C 2.299 179.141 176.870 -0.047 0.000 1.078 29 L CA 1.090 55.728 54.840 -0.336 0.000 0.749 29 L CB -0.366 41.339 42.059 -0.590 0.000 0.901 29 L HN 0.163 nan 8.230 nan 0.000 0.433 30 I N 0.013 120.575 120.570 -0.013 0.000 2.264 30 I HA -0.315 3.866 4.170 0.019 0.000 0.248 30 I C 2.707 178.857 176.117 0.056 0.000 1.111 30 I CA 1.221 62.550 61.300 0.049 0.000 1.382 30 I CB -0.486 37.520 38.000 0.010 0.000 1.060 30 I HN 0.223 nan 8.210 nan 0.000 0.418 31 A N 0.170 123.005 122.820 0.026 0.000 2.070 31 A HA -0.143 4.188 4.320 0.019 0.000 0.220 31 A C 1.998 179.616 177.584 0.056 0.000 1.159 31 A CA 1.301 53.355 52.037 0.028 0.000 0.656 31 A CB -0.207 18.798 19.000 0.008 0.000 0.800 31 A HN 0.219 nan 8.150 nan 0.000 0.453 32 K N -1.210 119.252 120.400 0.103 0.000 2.417 32 K HA 0.202 4.533 4.320 0.019 0.000 0.196 32 K C 1.033 177.758 176.600 0.209 0.000 1.023 32 K CA 0.680 57.069 56.287 0.169 0.000 1.122 32 K CB 0.053 32.693 32.500 0.233 0.000 0.850 32 K HN 0.727 nan 8.250 nan 0.000 0.521 33 G N 1.288 110.189 108.800 0.169 0.000 2.157 33 G HA2 -0.256 3.715 3.960 0.019 0.000 0.239 33 G HA3 -0.256 3.715 3.960 0.019 0.000 0.239 33 G C 0.078 175.022 174.900 0.075 0.000 0.982 33 G CA -0.433 44.719 45.100 0.085 0.000 0.650 33 G HN 0.244 nan 8.290 nan 0.000 0.527 34 F N 1.109 121.045 119.950 -0.025 0.000 2.496 34 F HA 0.448 4.986 4.527 0.019 0.000 0.344 34 F C 1.267 177.048 175.800 -0.031 0.000 1.155 34 F CA 0.157 58.142 58.000 -0.025 0.000 1.302 34 F CB 0.681 39.664 39.000 -0.029 0.000 1.159 34 F HN -0.135 nan 8.300 nan 0.000 0.595 35 K N 3.871 124.352 120.400 0.134 0.000 2.240 35 K HA 0.458 4.789 4.320 0.019 0.000 0.271 35 K C -1.055 175.590 176.600 0.075 0.000 1.018 35 K CA -0.497 55.821 56.287 0.053 0.000 0.874 35 K CB 1.215 33.742 32.500 0.045 0.000 1.098 35 K HN 0.311 nan 8.250 nan 0.000 0.458 36 I N 4.084 124.625 120.570 -0.049 0.000 2.389 36 I HA 0.249 4.430 4.170 0.019 0.000 0.288 36 I C -0.622 175.365 176.117 -0.216 0.000 0.999 36 I CA -0.800 60.477 61.300 -0.038 0.000 1.129 36 I CB 0.764 38.748 38.000 -0.026 0.000 1.288 36 I HN 0.524 nan 8.210 nan 0.000 0.444 37 Y N 4.744 124.991 120.300 -0.090 0.000 2.361 37 Y HA 0.551 5.111 4.550 0.016 0.000 0.332 37 Y C 0.281 175.981 175.900 -0.333 0.000 1.101 37 Y CA -0.646 57.325 58.100 -0.214 0.000 1.137 37 Y CB 2.007 40.288 38.460 -0.298 0.000 1.207 37 Y HN 0.215 nan 8.280 nan 0.000 0.463 38 V N 3.282 123.072 119.914 -0.206 0.000 2.525 38 V HA 0.214 4.345 4.120 0.019 0.000 0.299 38 V C -0.501 175.447 176.094 -0.244 0.000 1.034 38 V CA -1.305 60.801 62.300 -0.323 0.000 0.863 38 V CB 1.601 33.116 31.823 -0.513 0.000 0.999 38 V HN 0.738 nan 8.190 nan 0.000 0.423 39 E N 2.464 122.541 120.200 -0.206 0.000 2.360 39 E HA 0.065 4.426 4.350 0.019 0.000 0.269 39 E C -0.477 176.092 176.600 -0.052 0.000 1.022 39 E CA -0.283 56.078 56.400 -0.065 0.000 0.887 39 E CB 0.785 30.519 29.700 0.057 0.000 0.990 39 E HN 0.577 nan 8.360 nan 0.000 0.426 40 D N 2.205 122.605 120.400 -0.001 0.000 2.357 40 D HA -0.036 4.615 4.640 0.019 0.000 0.265 40 D C -0.867 175.462 176.300 0.048 0.000 1.334 40 D CA 0.332 54.349 54.000 0.028 0.000 0.984 40 D CB 0.219 41.043 40.800 0.039 0.000 1.077 40 D HN 0.152 nan 8.370 nan 0.000 0.514 41 S N 4.524 120.259 115.700 0.059 0.000 2.457 41 S HA 0.379 4.860 4.470 0.019 0.000 0.289 41 S C -1.203 173.445 174.600 0.080 0.000 1.163 41 S CA -1.401 56.844 58.200 0.074 0.000 1.078 41 S CB 1.403 64.653 63.200 0.084 0.000 0.987 41 S HN 0.310 nan 8.310 nan 0.000 0.482 42 P HA -0.164 nan 4.420 nan 0.000 0.215 42 P C 0.842 178.176 177.300 0.056 0.000 1.157 42 P CA 1.228 64.361 63.100 0.055 0.000 0.863 42 P CB -0.023 31.704 31.700 0.044 0.000 0.787 43 Q N -0.456 119.378 119.800 0.056 0.000 2.451 43 Q HA 0.125 4.476 4.340 0.019 0.000 0.206 43 Q C 1.049 177.082 176.000 0.056 0.000 0.947 43 Q CA 0.007 55.837 55.803 0.044 0.000 0.937 43 Q CB -0.279 28.478 28.738 0.031 0.000 1.025 43 Q HN 0.014 nan 8.270 nan 0.000 0.511 44 S N 0.488 116.247 115.700 0.097 0.000 2.564 44 S HA 0.023 4.504 4.470 0.019 0.000 0.278 44 S C 0.962 175.610 174.600 0.081 0.000 1.333 44 S CA -0.141 58.147 58.200 0.147 0.000 1.048 44 S CB 1.325 64.692 63.200 0.279 0.000 0.900 44 S HN 0.308 nan 8.310 nan 0.000 0.505 45 T N 4.168 118.708 114.554 -0.023 0.000 3.007 45 T HA 0.093 4.454 4.350 0.019 0.000 0.270 45 T C -0.005 174.509 174.700 -0.311 0.000 1.107 45 T CA 0.846 62.816 62.100 -0.217 0.000 1.118 45 T CB -0.508 68.139 68.868 -0.368 0.000 0.889 45 T HN 0.489 nan 8.240 nan 0.000 0.506 46 F N 2.599 122.593 119.950 0.075 0.000 2.394 46 F HA 0.388 4.923 4.527 0.013 0.000 0.340 46 F C 0.695 176.543 175.800 0.080 0.000 1.105 46 F CA -1.454 56.569 58.000 0.039 0.000 1.124 46 F CB 0.485 39.492 39.000 0.012 0.000 1.145 46 F HN -0.057 nan 8.300 nan 0.000 0.505 47 N N 2.690 121.506 118.700 0.192 0.000 2.520 47 N HA -0.005 4.747 4.740 0.019 0.000 0.273 47 N C 1.144 176.778 175.510 0.208 0.000 1.155 47 N CA -0.122 53.020 53.050 0.153 0.000 0.967 47 N CB 0.851 39.388 38.487 0.084 0.000 1.092 47 N HN 0.728 nan 8.380 nan 0.000 0.457 48 I N 4.021 124.720 120.570 0.215 0.000 2.454 48 I HA -0.229 3.952 4.170 0.019 0.000 0.254 48 I C 1.505 177.741 176.117 0.199 0.000 1.156 48 I CA 1.079 62.539 61.300 0.266 0.000 1.433 48 I CB -0.347 37.752 38.000 0.165 0.000 1.082 48 I HN 0.563 nan 8.210 nan 0.000 0.432 49 N N 0.820 119.591 118.700 0.118 0.000 2.205 49 N HA -0.209 4.542 4.740 0.019 0.000 0.186 49 N C 1.680 177.223 175.510 0.055 0.000 1.015 49 N CA 1.460 54.555 53.050 0.076 0.000 0.862 49 N CB -0.351 38.167 38.487 0.050 0.000 0.986 49 N HN 0.542 nan 8.380 nan 0.000 0.429 50 E N -0.254 119.962 120.200 0.027 0.000 2.058 50 E HA -0.187 4.174 4.350 0.019 0.000 0.194 50 E C 1.562 178.100 176.600 -0.104 0.000 0.997 50 E CA 1.116 57.475 56.400 -0.068 0.000 0.801 50 E CB -0.252 29.360 29.700 -0.147 0.000 0.746 50 E HN 0.450 nan 8.360 nan 0.000 0.450 51 Y N 0.763 121.063 120.300 0.001 0.000 2.200 51 Y HA -0.115 4.443 4.550 0.014 0.000 0.290 51 Y C 2.448 178.327 175.900 -0.035 0.000 1.137 51 Y CA 1.047 59.124 58.100 -0.037 0.000 1.163 51 Y CB -0.186 38.251 38.460 -0.039 0.000 0.988 51 Y HN -0.077 nan 8.280 nan 0.000 0.518 52 R N 0.088 120.675 120.500 0.146 0.000 2.080 52 R HA -0.225 4.127 4.340 0.019 0.000 0.236 52 R C 2.130 178.451 176.300 0.034 0.000 1.137 52 R CA 1.879 58.019 56.100 0.067 0.000 0.943 52 R CB -0.480 29.854 30.300 0.056 0.000 0.846 52 R HN 0.493 nan 8.270 nan 0.000 0.431 53 Q N -0.387 119.429 119.800 0.026 0.000 2.226 53 Q HA -0.079 4.273 4.340 0.019 0.000 0.204 53 Q C 1.900 177.900 176.000 -0.000 0.000 0.975 53 Q CA 1.247 57.055 55.803 0.008 0.000 0.866 53 Q CB 0.014 28.754 28.738 0.003 0.000 0.915 53 Q HN 0.347 nan 8.270 nan 0.000 0.440 54 A N -0.048 122.771 122.820 -0.001 0.000 2.119 54 A HA 0.176 4.507 4.320 0.019 0.000 0.216 54 A C 1.572 179.153 177.584 -0.004 0.000 1.152 54 A CA 1.130 53.162 52.037 -0.009 0.000 0.708 54 A CB -0.105 18.884 19.000 -0.018 0.000 0.805 54 A HN 0.475 nan 8.150 nan 0.000 0.460 55 G N -2.556 106.244 108.800 -0.000 0.000 2.168 55 G HA2 0.186 4.158 3.960 0.019 0.000 0.197 55 G HA3 0.186 4.158 3.960 0.019 0.000 0.197 55 G C 0.360 175.235 174.900 -0.041 0.000 0.997 55 G CA 0.113 45.202 45.100 -0.019 0.000 0.658 55 G HN 1.461 nan 8.290 nan 0.000 0.513 56 A N 0.096 122.905 122.820 -0.018 0.000 2.445 56 A HA 0.668 5.000 4.320 0.019 0.000 0.242 56 A C 0.544 178.060 177.584 -0.112 0.000 1.075 56 A CA 0.130 52.128 52.037 -0.065 0.000 0.777 56 A CB 0.216 19.210 19.000 -0.010 0.000 1.013 56 A HN 0.812 nan 8.150 nan 0.000 0.493 57 I N 3.371 123.800 120.570 -0.236 0.000 2.312 57 I HA 0.126 4.308 4.170 0.019 0.000 0.291 57 I C -0.337 175.715 176.117 -0.110 0.000 1.031 57 I CA -0.354 60.805 61.300 -0.235 0.000 1.293 57 I CB 0.528 38.207 38.000 -0.535 0.000 1.403 57 I HN 0.366 nan 8.210 nan 0.000 0.484 58 I N 7.787 128.335 120.570 -0.037 0.000 2.441 58 I HA 0.281 4.462 4.170 0.019 0.000 0.287 58 I C 0.351 176.490 176.117 0.037 0.000 1.049 58 I CA -0.191 61.104 61.300 -0.008 0.000 1.381 58 I CB 0.886 38.891 38.000 0.009 0.000 1.409 58 I HN 0.298 nan 8.210 nan 0.000 0.523 59 V N 4.608 124.540 119.914 0.031 0.000 3.102 59 V HA 0.696 4.827 4.120 0.019 0.000 0.312 59 V C -2.825 173.297 176.094 0.046 0.000 1.135 59 V CA -2.540 59.796 62.300 0.060 0.000 1.022 59 V CB 1.766 33.648 31.823 0.099 0.000 1.056 59 V HN 0.450 nan 8.190 nan 0.000 0.436 60 P HA 0.330 nan 4.420 nan 0.000 0.269 60 P C -0.170 177.179 177.300 0.082 0.000 1.209 60 P CA 0.343 63.475 63.100 0.053 0.000 0.776 60 P CB 0.395 32.116 31.700 0.036 0.000 0.876 61 A N 2.732 125.599 122.820 0.078 0.000 2.540 61 A HA 0.396 4.727 4.320 0.019 0.000 0.239 61 A C 1.575 179.227 177.584 0.113 0.000 1.061 61 A CA 0.847 52.952 52.037 0.113 0.000 0.758 61 A CB -1.450 17.605 19.000 0.091 0.000 0.991 61 A HN 0.883 nan 8.150 nan 0.000 0.502 62 G N 1.201 110.119 108.800 0.195 0.000 2.205 62 G HA2 -0.291 3.680 3.960 0.019 0.000 0.261 62 G HA3 -0.291 3.680 3.960 0.019 0.000 0.261 62 G C 1.315 176.127 174.900 -0.146 0.000 0.980 62 G CA 1.206 46.341 45.100 0.058 0.000 0.632 62 G HN 2.112 nan 8.290 nan 0.000 0.533 63 S N 0.299 116.019 115.700 0.033 0.000 2.474 63 S HA -0.082 4.399 4.470 0.019 0.000 0.235 63 S C 2.072 176.617 174.600 -0.091 0.000 0.997 63 S CA 1.405 59.596 58.200 -0.016 0.000 0.949 63 S CB -0.915 62.339 63.200 0.091 0.000 0.766 63 S HN 1.253 nan 8.310 nan 0.000 0.517 64 W N 2.330 123.546 121.300 -0.140 0.000 2.331 64 W HA -0.089 4.573 4.660 0.004 0.000 0.291 64 W C 1.117 177.480 176.519 -0.259 0.000 1.214 64 W CA 1.010 58.034 57.345 -0.535 0.000 1.228 64 W CB -0.801 28.381 29.460 -0.462 0.000 1.135 64 W HN 0.314 nan 8.180 nan 0.000 0.537 65 K N 0.718 120.542 120.400 -0.959 0.000 2.362 65 K HA -0.076 4.255 4.320 0.019 0.000 0.200 65 K C 1.691 178.031 176.600 -0.433 0.000 1.046 65 K CA 1.929 57.626 56.287 -0.984 0.000 0.952 65 K CB -0.223 31.554 32.500 -1.204 0.000 0.753 65 K HN 0.263 nan 8.250 nan 0.000 0.466 66 T N -2.828 111.553 114.554 -0.287 0.000 3.145 66 T HA 0.406 4.767 4.350 0.019 0.000 0.281 66 T C 0.278 174.932 174.700 -0.077 0.000 1.003 66 T CA -0.609 61.392 62.100 -0.166 0.000 0.901 66 T CB 0.534 69.297 68.868 -0.176 0.000 1.112 66 T HN 0.048 nan 8.240 nan 0.000 0.535 67 A N 2.612 125.403 122.820 -0.047 0.000 2.351 67 A HA 0.654 4.985 4.320 0.019 0.000 0.257 67 A C -2.388 175.266 177.584 0.117 0.000 1.087 67 A CA -1.460 50.548 52.037 -0.049 0.000 0.798 67 A CB -0.258 18.578 19.000 -0.274 0.000 1.033 67 A HN 0.263 nan 8.150 nan 0.000 0.488 68 P HA 0.068 nan 4.420 nan 0.000 0.266 68 P C 0.735 178.115 177.300 0.134 0.000 1.193 68 P CA -0.092 63.036 63.100 0.047 0.000 0.770 68 P CB 0.394 32.094 31.700 0.000 0.000 0.836 69 R N 1.672 122.181 120.500 0.016 0.000 2.200 69 R HA -0.177 4.175 4.340 0.019 0.000 0.234 69 R C 0.541 176.883 176.300 0.070 0.000 1.127 69 R CA 1.728 57.786 56.100 -0.069 0.000 0.989 69 R CB -0.243 30.000 30.300 -0.094 0.000 0.869 69 R HN 0.525 nan 8.270 nan 0.000 0.459 70 D N -0.623 119.820 120.400 0.072 0.000 2.347 70 D HA 0.001 4.652 4.640 0.019 0.000 0.213 70 D C -0.054 176.295 176.300 0.082 0.000 0.985 70 D CA 0.335 54.373 54.000 0.064 0.000 0.879 70 D CB 0.277 41.096 40.800 0.031 0.000 0.919 70 D HN 0.044 nan 8.370 nan 0.000 0.526 71 R N 0.925 121.489 120.500 0.106 0.000 2.491 71 R HA 0.284 4.636 4.340 0.019 0.000 0.283 71 R C -0.009 176.308 176.300 0.027 0.000 1.072 71 R CA -0.114 56.018 56.100 0.052 0.000 1.048 71 R CB 1.098 31.379 30.300 -0.032 0.000 0.983 71 R HN 0.105 nan 8.270 nan 0.000 0.450 72 I N 4.432 125.007 120.570 0.008 0.000 2.352 72 I HA 0.107 4.288 4.170 0.019 0.000 0.290 72 I C 0.248 176.303 176.117 -0.104 0.000 1.036 72 I CA -0.460 60.818 61.300 -0.037 0.000 1.336 72 I CB 0.808 38.786 38.000 -0.035 0.000 1.407 72 I HN 0.261 nan 8.210 nan 0.000 0.497 73 I N 7.679 128.080 120.570 -0.282 0.000 2.325 73 I HA 0.336 4.517 4.170 0.019 0.000 0.291 73 I C -0.018 175.985 176.117 -0.191 0.000 1.019 73 I CA -0.267 60.814 61.300 -0.366 0.000 1.302 73 I CB 0.962 38.476 38.000 -0.810 0.000 1.401 73 I HN 0.495 nan 8.210 nan 0.000 0.485 74 I N 5.176 125.705 120.570 -0.068 0.000 2.436 74 I HA 0.784 4.965 4.170 0.019 0.000 0.289 74 I C -0.113 176.012 176.117 0.014 0.000 1.010 74 I CA 0.065 61.371 61.300 0.011 0.000 1.098 74 I CB 1.766 39.795 38.000 0.050 0.000 1.266 74 I HN 0.673 nan 8.210 nan 0.000 0.434 75 G N 5.685 114.513 108.800 0.046 0.000 2.687 75 G HA2 0.409 4.380 3.960 0.019 0.000 0.291 75 G HA3 0.409 4.380 3.960 0.019 0.000 0.291 75 G C -0.316 174.659 174.900 0.124 0.000 1.420 75 G CA -0.596 44.533 45.100 0.049 0.000 0.796 75 G HN 0.588 nan 8.290 nan 0.000 0.485 76 L N -0.634 120.663 121.223 0.122 0.000 2.187 76 L HA 0.293 4.644 4.340 0.019 0.000 0.197 76 L C 1.307 178.278 176.870 0.169 0.000 1.090 76 L CA 0.464 55.422 54.840 0.198 0.000 0.781 76 L CB -0.245 41.862 42.059 0.079 0.000 0.956 76 L HN 0.189 nan 8.230 nan 0.000 0.463 77 K N 1.500 121.916 120.400 0.026 0.000 2.138 77 K HA 0.091 4.423 4.320 0.019 0.000 0.251 77 K C -0.002 176.569 176.600 -0.048 0.000 1.015 77 K CA -0.261 55.999 56.287 -0.046 0.000 0.917 77 K CB 0.446 32.907 32.500 -0.065 0.000 1.021 77 K HN 0.098 nan 8.250 nan 0.000 0.485 78 E N 1.334 121.472 120.200 -0.103 0.000 2.425 78 E HA -0.034 4.328 4.350 0.019 0.000 0.258 78 E C -0.135 176.444 176.600 -0.036 0.000 1.151 78 E CA -0.115 56.243 56.400 -0.071 0.000 0.958 78 E CB 0.353 30.022 29.700 -0.052 0.000 0.968 78 E HN 0.205 nan 8.360 nan 0.000 0.451 79 M N 1.366 120.943 119.600 -0.039 0.000 2.243 79 M HA 0.213 4.704 4.480 0.019 0.000 0.341 79 M C -2.029 174.268 176.300 -0.006 0.000 1.130 79 M CA -2.407 52.871 55.300 -0.037 0.000 1.162 79 M CB -0.618 31.919 32.600 -0.104 0.000 1.497 79 M HN 0.281 nan 8.290 nan 0.000 0.456 80 P HA 0.002 nan 4.420 nan 0.000 0.263 80 P C 0.304 177.605 177.300 0.000 0.000 1.195 80 P CA 0.198 63.312 63.100 0.025 0.000 0.762 80 P CB 0.093 31.826 31.700 0.054 0.000 0.799 81 E N 1.536 121.740 120.200 0.006 0.000 2.209 81 E HA -0.245 4.117 4.350 0.019 0.000 0.196 81 E C 1.565 178.157 176.600 -0.014 0.000 0.993 81 E CA 1.694 58.094 56.400 -0.001 0.000 0.819 81 E CB -0.846 28.862 29.700 0.014 0.000 0.745 81 E HN 0.453 nan 8.360 nan 0.000 0.477 82 T N -0.192 114.361 114.554 -0.003 0.000 2.788 82 T HA -0.153 4.208 4.350 0.019 0.000 0.268 82 T C 0.483 175.179 174.700 -0.007 0.000 1.044 82 T CA 0.993 63.094 62.100 0.002 0.000 1.139 82 T CB -0.602 68.278 68.868 0.020 0.000 0.867 82 T HN 0.033 nan 8.240 nan 0.000 0.454 83 D N 1.886 122.271 120.400 -0.025 0.000 2.487 83 D HA 0.152 4.803 4.640 0.019 0.000 0.243 83 D C 1.308 177.490 176.300 -0.198 0.000 1.154 83 D CA 0.773 54.720 54.000 -0.089 0.000 0.876 83 D CB 1.492 42.186 40.800 -0.177 0.000 1.161 83 D HN 0.593 nan 8.370 nan 0.000 0.478 84 T N -0.873 113.595 114.554 -0.143 0.000 3.003 84 T HA 0.116 4.478 4.350 0.019 0.000 0.261 84 T C 0.829 175.450 174.700 -0.132 0.000 1.003 84 T CA -0.540 61.484 62.100 -0.127 0.000 0.917 84 T CB -0.318 68.534 68.868 -0.027 0.000 1.084 84 T HN 0.278 nan 8.240 nan 0.000 0.522 85 F N 1.996 121.928 119.950 -0.030 0.000 2.506 85 F HA 0.637 5.172 4.527 0.013 0.000 0.351 85 F C -2.833 172.943 175.800 -0.039 0.000 1.136 85 F CA -3.265 54.713 58.000 -0.037 0.000 1.298 85 F CB -0.866 38.101 39.000 -0.054 0.000 1.145 85 F HN -0.204 nan 8.300 nan 0.000 0.593 86 P HA 0.122 nan 4.420 nan 0.000 0.266 86 P C -0.710 176.656 177.300 0.110 0.000 1.195 86 P CA -0.044 63.092 63.100 0.059 0.000 0.768 86 P CB 0.578 32.335 31.700 0.095 0.000 0.838 87 L N 3.218 124.407 121.223 -0.056 0.000 2.259 87 L HA 0.153 4.504 4.340 0.019 0.000 0.288 87 L C 1.463 178.416 176.870 0.138 0.000 1.051 87 L CA -0.425 54.409 54.840 -0.011 0.000 0.824 87 L CB 0.922 42.612 42.059 -0.616 0.000 1.206 87 L HN 0.262 nan 8.230 nan 0.000 0.429 88 V N -1.109 118.916 119.914 0.184 0.000 3.354 88 V HA 0.094 4.225 4.120 0.019 0.000 0.258 88 V C 0.859 176.968 176.094 0.024 0.000 1.159 88 V CA 0.192 62.529 62.300 0.061 0.000 1.125 88 V CB -0.805 30.962 31.823 -0.092 0.000 0.774 88 V HN 0.671 nan 8.190 nan 0.000 0.464 89 H N 0.930 120.151 119.070 0.251 0.000 2.508 89 H HA 0.526 5.095 4.556 0.021 0.000 0.358 89 H C -0.063 175.378 175.328 0.189 0.000 1.212 89 H CA -0.427 55.703 56.048 0.138 0.000 1.356 89 H CB 0.529 30.264 29.762 -0.044 0.000 1.525 89 H HN 0.381 nan 8.280 nan 0.000 0.578 90 E N 1.583 121.906 120.200 0.206 0.000 2.324 90 E HA 0.070 4.431 4.350 0.019 0.000 0.271 90 E C -0.487 176.153 176.600 0.067 0.000 1.028 90 E CA 0.040 56.513 56.400 0.122 0.000 0.890 90 E CB 0.386 30.185 29.700 0.166 0.000 1.004 90 E HN 0.426 nan 8.360 nan 0.000 0.431 91 H N 2.610 121.731 119.070 0.085 0.000 2.524 91 H HA 0.415 4.981 4.556 0.016 0.000 0.353 91 H C -0.387 175.002 175.328 0.101 0.000 1.136 91 H CA -0.712 55.391 56.048 0.091 0.000 1.193 91 H CB 1.449 31.310 29.762 0.165 0.000 1.558 91 H HN 0.349 nan 8.280 nan 0.000 0.515 92 I N 3.470 124.164 120.570 0.206 0.000 2.382 92 I HA 0.213 4.394 4.170 0.019 0.000 0.286 92 I C -0.458 175.744 176.117 0.142 0.000 1.002 92 I CA -0.276 61.148 61.300 0.207 0.000 1.135 92 I CB 1.388 39.505 38.000 0.197 0.000 1.288 92 I HN 0.601 nan 8.210 nan 0.000 0.448 93 Q N 4.773 124.623 119.800 0.083 0.000 2.829 93 Q HA 0.398 4.750 4.340 0.019 0.000 0.296 93 Q C -1.767 174.192 176.000 -0.069 0.000 0.893 93 Q CA -0.915 54.921 55.803 0.055 0.000 0.772 93 Q CB 1.171 29.950 28.738 0.068 0.000 1.489 93 Q HN 0.325 nan 8.270 nan 0.000 0.420 94 F N 1.355 121.283 119.950 -0.035 0.000 2.439 94 F HA 0.494 5.032 4.527 0.019 0.000 0.356 94 F C 1.024 176.657 175.800 -0.277 0.000 1.161 94 F CA 0.192 58.103 58.000 -0.148 0.000 1.151 94 F CB 1.255 40.105 39.000 -0.249 0.000 1.222 94 F HN 0.852 nan 8.300 nan 0.000 0.558 95 A N 1.775 124.557 122.820 -0.063 0.000 2.132 95 A HA 0.018 4.349 4.320 0.019 0.000 0.213 95 A C 0.621 178.228 177.584 0.039 0.000 1.154 95 A CA 0.113 52.125 52.037 -0.042 0.000 0.753 95 A CB -0.585 18.391 19.000 -0.040 0.000 0.826 95 A HN 0.747 nan 8.150 nan 0.000 0.469 96 H N -1.675 117.423 119.070 0.045 0.000 2.677 96 H HA -0.171 4.397 4.556 0.019 0.000 0.321 96 H C 0.860 176.230 175.328 0.071 0.000 1.171 96 H CA 0.588 56.678 56.048 0.069 0.000 1.139 96 H CB -2.181 27.626 29.762 0.075 0.000 1.515 96 H HN 0.887 nan 8.280 nan 0.000 0.423 97 C N -3.395 115.980 119.300 0.125 0.000 3.626 97 C HA 0.377 4.849 4.460 0.019 0.000 0.276 97 C C 1.672 176.763 174.990 0.169 0.000 1.694 97 C CA -0.582 58.565 59.018 0.214 0.000 1.785 97 C CB -0.943 26.975 27.740 0.297 0.000 3.152 97 C HN 0.587 nan 8.230 nan 0.000 0.571 98 Y N 0.949 121.133 120.300 -0.194 0.000 2.458 98 Y HA 0.282 4.846 4.550 0.022 0.000 0.254 98 Y C 1.626 177.256 175.900 -0.451 0.000 1.120 98 Y CA -0.046 57.658 58.100 -0.659 0.000 1.282 98 Y CB 0.379 38.355 38.460 -0.806 0.000 1.109 98 Y HN 0.281 nan 8.280 nan 0.000 0.526 99 K N 0.884 121.250 120.400 -0.056 0.000 2.832 99 K HA 0.073 4.405 4.320 0.019 0.000 0.211 99 K C -0.900 175.613 176.600 -0.145 0.000 1.112 99 K CA -0.015 56.243 56.287 -0.049 0.000 1.108 99 K CB 0.239 32.787 32.500 0.079 0.000 0.899 99 K HN 0.107 nan 8.250 nan 0.000 0.464 100 D N 1.144 121.296 120.400 -0.414 0.000 2.811 100 D HA -0.182 4.469 4.640 0.019 0.000 0.231 100 D C -0.362 175.965 176.300 0.044 0.000 1.157 100 D CA 1.130 54.861 54.000 -0.448 0.000 0.716 100 D CB -1.068 39.592 40.800 -0.235 0.000 1.077 100 D HN 0.353 nan 8.370 nan 0.000 0.428 101 Q N -0.114 119.749 119.800 0.105 0.000 2.428 101 Q HA 0.397 4.748 4.340 0.019 0.000 0.276 101 Q C 0.622 176.805 176.000 0.305 0.000 1.059 101 Q CA 0.564 56.474 55.803 0.177 0.000 0.923 101 Q CB 0.441 29.269 28.738 0.150 0.000 1.283 101 Q HN 0.361 nan 8.270 nan 0.000 0.447 102 A N 1.513 124.449 122.820 0.193 0.000 2.548 102 A HA 0.396 4.727 4.320 0.019 0.000 0.247 102 A C 1.215 178.881 177.584 0.137 0.000 1.067 102 A CA 0.527 52.658 52.037 0.157 0.000 0.757 102 A CB -0.929 18.124 19.000 0.089 0.000 0.996 102 A HN 1.163 nan 8.150 nan 0.000 0.504 103 G N 1.832 110.673 108.800 0.069 0.000 2.153 103 G HA2 -0.303 3.668 3.960 0.019 0.000 0.252 103 G HA3 -0.303 3.668 3.960 0.019 0.000 0.252 103 G C 0.845 175.749 174.900 0.007 0.000 0.994 103 G CA 0.836 45.925 45.100 -0.017 0.000 0.698 103 G HN 1.669 nan 8.290 nan 0.000 0.521 104 W N 0.398 121.732 121.300 0.056 0.000 2.342 104 W HA -0.191 4.479 4.660 0.017 0.000 0.297 104 W C 1.522 178.092 176.519 0.085 0.000 1.213 104 W CA 1.696 59.087 57.345 0.077 0.000 1.251 104 W CB -0.968 28.540 29.460 0.079 0.000 1.136 104 W HN 0.445 nan 8.180 nan 0.000 0.526 105 Q N 1.273 120.606 119.800 -0.779 0.000 2.119 105 Q HA -0.145 4.206 4.340 0.019 0.000 0.201 105 Q C 1.762 177.617 176.000 -0.242 0.000 0.972 105 Q CA 1.900 57.274 55.803 -0.714 0.000 0.847 105 Q CB -1.115 27.043 28.738 -0.966 0.000 0.903 105 Q HN 0.219 nan 8.270 nan 0.000 0.433 106 N N 0.020 118.609 118.700 -0.186 0.000 2.142 106 N HA -0.083 4.669 4.740 0.019 0.000 0.186 106 N C 1.642 177.142 175.510 -0.016 0.000 1.023 106 N CA 1.033 54.030 53.050 -0.088 0.000 0.852 106 N CB -0.289 38.147 38.487 -0.085 0.000 0.998 106 N HN 0.091 nan 8.380 nan 0.000 0.424 107 V N 1.320 121.258 119.914 0.040 0.000 2.282 107 V HA -0.243 3.888 4.120 0.019 0.000 0.249 107 V C 2.253 178.494 176.094 0.245 0.000 1.057 107 V CA 1.494 63.863 62.300 0.115 0.000 1.032 107 V CB -0.675 31.263 31.823 0.192 0.000 0.645 107 V HN 0.274 nan 8.190 nan 0.000 0.447 108 L N -1.482 119.917 121.223 0.294 0.000 2.093 108 L HA -0.148 4.203 4.340 0.019 0.000 0.208 108 L C 2.604 179.638 176.870 0.274 0.000 1.085 108 L CA 1.081 56.157 54.840 0.395 0.000 0.755 108 L CB -0.500 41.751 42.059 0.321 0.000 0.904 108 L HN 0.281 nan 8.230 nan 0.000 0.435 109 M N -0.242 119.424 119.600 0.110 0.000 2.202 109 M HA -0.190 4.302 4.480 0.019 0.000 0.262 109 M C 2.370 178.705 176.300 0.059 0.000 1.063 109 M CA 1.688 57.021 55.300 0.056 0.000 1.097 109 M CB -0.948 31.646 32.600 -0.011 0.000 1.382 109 M HN 0.195 nan 8.290 nan 0.000 0.413 110 R N -1.247 119.260 120.500 0.012 0.000 2.091 110 R HA -0.161 4.190 4.340 0.019 0.000 0.238 110 R C 2.135 178.393 176.300 -0.069 0.000 1.136 110 R CA 1.478 57.517 56.100 -0.101 0.000 0.959 110 R CB -0.523 29.611 30.300 -0.278 0.000 0.856 110 R HN 0.253 nan 8.270 nan 0.000 0.437 111 F N 0.844 120.864 119.950 0.116 0.000 2.102 111 F HA -0.138 4.400 4.527 0.018 0.000 0.298 111 F C 2.317 178.236 175.800 0.200 0.000 1.105 111 F CA 1.161 59.282 58.000 0.202 0.000 1.239 111 F CB -0.458 38.771 39.000 0.382 0.000 0.991 111 F HN -0.085 nan 8.300 nan 0.000 0.474 112 I N 0.055 120.821 120.570 0.327 0.000 2.118 112 I HA -0.373 3.808 4.170 0.019 0.000 0.241 112 I C 2.359 178.533 176.117 0.096 0.000 1.070 112 I CA 1.656 63.042 61.300 0.142 0.000 1.327 112 I CB -0.545 37.491 38.000 0.059 0.000 1.034 112 I HN 0.087 nan 8.210 nan 0.000 0.405 113 K N 0.592 121.058 120.400 0.109 0.000 2.063 113 K HA -0.147 4.184 4.320 0.019 0.000 0.208 113 K C 2.091 178.823 176.600 0.219 0.000 1.048 113 K CA 1.560 57.922 56.287 0.125 0.000 0.928 113 K CB -0.511 32.036 32.500 0.079 0.000 0.713 113 K HN 0.479 nan 8.250 nan 0.000 0.442 114 G N -0.522 108.398 108.800 0.200 0.000 2.484 114 G HA2 -0.208 3.763 3.960 0.019 0.000 0.218 114 G HA3 -0.208 3.763 3.960 0.019 0.000 0.218 114 G C -0.319 174.788 174.900 0.344 0.000 1.130 114 G CA 0.789 46.020 45.100 0.218 0.000 0.784 114 G HN 0.464 nan 8.290 nan 0.000 0.543 115 H N -1.663 117.490 119.070 0.139 0.000 2.992 115 H HA -0.134 4.433 4.556 0.018 0.000 0.266 115 H C 1.439 176.876 175.328 0.181 0.000 1.200 115 H CA 0.273 56.408 56.048 0.145 0.000 1.135 115 H CB -1.621 28.193 29.762 0.087 0.000 1.282 115 H HN 0.580 nan 8.280 nan 0.000 0.351 116 G N -0.660 108.353 108.800 0.354 0.000 2.588 116 G HA2 0.536 4.507 3.960 0.019 0.000 0.281 116 G HA3 0.536 4.507 3.960 0.019 0.000 0.281 116 G C -0.174 174.900 174.900 0.290 0.000 1.236 116 G CA 0.206 45.529 45.100 0.373 0.000 0.969 116 G HN 0.229 nan 8.290 nan 0.000 0.504 117 T N -0.118 114.430 114.554 -0.010 0.000 2.886 117 T HA 0.424 4.785 4.350 0.019 0.000 0.292 117 T C -1.070 172.910 174.700 -1.200 0.000 1.012 117 T CA -0.367 61.236 62.100 -0.828 0.000 0.982 117 T CB 1.814 70.316 68.868 -0.610 0.000 1.018 117 T HN 0.443 nan 8.240 nan 0.000 0.451 118 L N 3.409 123.328 121.223 -2.173 0.000 2.296 118 L HA 0.590 4.942 4.340 0.019 0.000 0.286 118 L C -1.682 174.667 176.870 -0.869 0.000 1.023 118 L CA -0.613 53.409 54.840 -1.363 0.000 0.812 118 L CB 0.373 41.603 42.059 -1.381 0.000 1.223 118 L HN 0.616 nan 8.230 nan 0.000 0.421 119 Y N 3.608 123.819 120.300 -0.149 0.000 2.491 119 Y HA 0.341 4.902 4.550 0.017 0.000 0.334 119 Y C 0.180 176.124 175.900 0.072 0.000 0.969 119 Y CA -0.796 57.356 58.100 0.086 0.000 1.241 119 Y CB 0.568 39.215 38.460 0.312 0.000 1.105 119 Y HN 0.547 nan 8.280 nan 0.000 0.503 120 D N 3.637 124.144 120.400 0.178 0.000 2.343 120 D HA 0.087 4.739 4.640 0.019 0.000 0.255 120 D C 0.973 177.284 176.300 0.018 0.000 1.187 120 D CA 0.196 54.222 54.000 0.043 0.000 0.875 120 D CB 1.197 41.967 40.800 -0.051 0.000 1.136 120 D HN 0.664 nan 8.370 nan 0.000 0.469 121 L N 3.363 124.431 121.223 -0.258 0.000 2.131 121 L HA -0.147 4.205 4.340 0.019 0.000 0.210 121 L C 2.350 178.932 176.870 -0.482 0.000 1.092 121 L CA 0.925 55.479 54.840 -0.477 0.000 0.759 121 L CB -0.221 41.267 42.059 -0.952 0.000 0.903 121 L HN 0.571 nan 8.230 nan 0.000 0.435 122 E N 0.209 120.147 120.200 -0.437 0.000 2.153 122 E HA -0.206 4.156 4.350 0.019 0.000 0.194 122 E C 1.368 177.774 176.600 -0.324 0.000 0.988 122 E CA 1.300 57.598 56.400 -0.170 0.000 0.811 122 E CB 0.106 29.748 29.700 -0.098 0.000 0.746 122 E HN 0.508 nan 8.360 nan 0.000 0.466 123 F N 0.058 120.043 119.950 0.058 0.000 2.661 123 F HA 0.273 4.811 4.527 0.018 0.000 0.306 123 F C 0.345 176.169 175.800 0.040 0.000 1.094 123 F CA -0.485 57.576 58.000 0.102 0.000 1.254 123 F CB 0.495 39.620 39.000 0.207 0.000 1.040 123 F HN -0.121 nan 8.300 nan 0.000 0.562 124 L N 1.893 123.172 121.223 0.095 0.000 2.513 124 L HA 0.079 4.431 4.340 0.019 0.000 0.272 124 L C 0.110 176.937 176.870 -0.073 0.000 1.187 124 L CA 0.718 55.531 54.840 -0.044 0.000 0.895 124 L CB 0.579 42.534 42.059 -0.172 0.000 1.147 124 L HN 0.217 nan 8.230 nan 0.000 0.483 125 E N 2.641 122.783 120.200 -0.096 0.000 2.272 125 E HA 0.215 4.576 4.350 0.019 0.000 0.269 125 E C -0.823 175.703 176.600 -0.123 0.000 0.877 125 E CA -0.867 55.491 56.400 -0.070 0.000 0.755 125 E CB 1.591 31.287 29.700 -0.007 0.000 1.192 125 E HN 0.670 nan 8.360 nan 0.000 0.422 126 N N 2.111 120.749 118.700 -0.104 0.000 2.366 126 N HA 0.046 4.797 4.740 0.019 0.000 0.277 126 N C 0.187 175.652 175.510 -0.075 0.000 1.275 126 N CA -0.114 52.870 53.050 -0.110 0.000 0.964 126 N CB 0.358 38.786 38.487 -0.098 0.000 1.167 126 N HN 0.317 nan 8.380 nan 0.000 0.568 127 D N -1.288 119.072 120.400 -0.067 0.000 2.310 127 D HA -0.076 4.576 4.640 0.019 0.000 0.212 127 D C 0.596 176.879 176.300 -0.029 0.000 0.965 127 D CA 1.067 55.040 54.000 -0.045 0.000 0.879 127 D CB -0.103 40.674 40.800 -0.040 0.000 0.921 127 D HN 0.531 nan 8.370 nan 0.000 0.510 128 Q N -0.811 118.972 119.800 -0.029 0.000 2.320 128 Q HA 0.344 4.695 4.340 0.019 0.000 0.201 128 Q C 1.289 177.283 176.000 -0.009 0.000 0.910 128 Q CA 0.394 56.187 55.803 -0.017 0.000 0.946 128 Q CB 0.604 29.332 28.738 -0.017 0.000 1.062 128 Q HN 0.207 nan 8.270 nan 0.000 0.503 129 G N 0.236 109.029 108.800 -0.011 0.000 2.159 129 G HA2 -0.289 3.683 3.960 0.019 0.000 0.256 129 G HA3 -0.289 3.683 3.960 0.019 0.000 0.256 129 G C 0.051 174.955 174.900 0.008 0.000 0.977 129 G CA -0.144 44.958 45.100 0.003 0.000 0.652 129 G HN 0.135 nan 8.290 nan 0.000 0.531 130 R N 0.353 120.850 120.500 -0.005 0.000 2.457 130 R HA 0.618 4.969 4.340 0.019 0.000 0.284 130 R C 0.726 177.017 176.300 -0.016 0.000 1.024 130 R CA -1.150 54.949 56.100 -0.002 0.000 1.025 130 R CB 0.386 30.682 30.300 -0.007 0.000 1.063 130 R HN 0.167 nan 8.270 nan 0.000 0.493 131 R N 1.932 122.430 120.500 -0.003 0.000 2.538 131 R HA -0.022 4.330 4.340 0.019 0.000 0.282 131 R C 0.837 177.109 176.300 -0.047 0.000 1.009 131 R CA 0.052 56.142 56.100 -0.015 0.000 1.063 131 R CB -0.108 30.199 30.300 0.011 0.000 0.945 131 R HN 0.445 nan 8.270 nan 0.000 0.414 132 V N 1.731 121.589 119.914 -0.093 0.000 2.307 132 V HA -0.089 4.043 4.120 0.019 0.000 0.245 132 V C 0.985 176.975 176.094 -0.175 0.000 1.045 132 V CA 2.227 64.436 62.300 -0.151 0.000 1.024 132 V CB -0.301 31.390 31.823 -0.220 0.000 0.651 132 V HN 0.862 nan 8.190 nan 0.000 0.449 133 A N -1.569 121.151 122.820 -0.168 0.000 2.459 133 A HA 0.881 5.212 4.320 0.019 0.000 0.296 133 A C -0.660 176.973 177.584 0.083 0.000 1.039 133 A CA 0.240 52.130 52.037 -0.245 0.000 0.698 133 A CB 1.675 20.187 19.000 -0.814 0.000 1.261 133 A HN 0.651 nan 8.150 nan 0.000 0.405 134 A N 0.399 123.301 122.820 0.137 0.000 2.529 134 A HA 0.834 5.166 4.320 0.019 0.000 0.296 134 A C -1.275 176.351 177.584 0.070 0.000 1.205 134 A CA -0.431 51.748 52.037 0.237 0.000 0.671 134 A CB 0.311 19.445 19.000 0.223 0.000 1.301 134 A HN 1.102 nan 8.150 nan 0.000 0.450 135 F N 0.441 120.582 119.950 0.318 0.000 2.791 135 F HA 0.315 4.857 4.527 0.025 0.000 0.308 135 F C 1.828 177.783 175.800 0.258 0.000 1.138 135 F CA 0.356 58.533 58.000 0.295 0.000 1.294 135 F CB 0.816 39.914 39.000 0.163 0.000 0.975 135 F HN 0.697 nan 8.300 nan 0.000 0.512 136 G N 0.263 109.279 108.800 0.360 0.000 2.402 136 G HA2 -0.303 3.669 3.960 0.019 0.000 0.216 136 G HA3 -0.303 3.669 3.960 0.019 0.000 0.216 136 G C 1.629 176.678 174.900 0.249 0.000 1.162 136 G CA 0.571 45.829 45.100 0.264 0.000 0.777 136 G HN 0.389 nan 8.290 nan 0.000 0.539 137 F N 0.335 120.381 119.950 0.159 0.000 2.069 137 F HA -0.109 4.428 4.527 0.017 0.000 0.298 137 F C 2.441 178.186 175.800 -0.091 0.000 1.113 137 F CA 1.580 59.600 58.000 0.035 0.000 1.214 137 F CB -0.118 38.928 39.000 0.076 0.000 0.978 137 F HN 0.185 nan 8.300 nan 0.000 0.474 138 Y N -0.239 120.237 120.300 0.294 0.000 2.439 138 Y HA -0.011 4.552 4.550 0.023 0.000 0.292 138 Y C 2.421 178.389 175.900 0.112 0.000 1.130 138 Y CA 0.709 58.890 58.100 0.136 0.000 1.254 138 Y CB -0.732 37.778 38.460 0.084 0.000 1.000 138 Y HN 0.179 nan 8.280 nan 0.000 0.554 139 A N 0.119 123.079 122.820 0.234 0.000 1.883 139 A HA -0.167 4.165 4.320 0.019 0.000 0.217 139 A C 2.538 180.144 177.584 0.037 0.000 1.186 139 A CA 1.922 54.037 52.037 0.129 0.000 0.624 139 A CB -1.452 17.620 19.000 0.120 0.000 0.822 139 A HN 0.460 nan 8.150 nan 0.000 0.444 140 G N -1.673 107.108 108.800 -0.032 0.000 2.402 140 G HA2 -0.181 3.790 3.960 0.019 0.000 0.216 140 G HA3 -0.181 3.790 3.960 0.019 0.000 0.216 140 G C 1.496 176.288 174.900 -0.180 0.000 1.162 140 G CA 1.046 46.065 45.100 -0.135 0.000 0.777 140 G HN 0.470 nan 8.290 nan 0.000 0.539 141 F N 2.147 121.865 119.950 -0.388 0.000 2.075 141 F HA 0.062 4.600 4.527 0.018 0.000 0.297 141 F C 2.866 178.565 175.800 -0.169 0.000 1.113 141 F CA 1.627 59.406 58.000 -0.369 0.000 1.218 141 F CB -0.080 38.611 39.000 -0.515 0.000 0.984 141 F HN 0.221 nan 8.300 nan 0.000 0.472 142 A N 0.116 123.068 122.820 0.220 0.000 1.933 142 A HA -0.041 4.290 4.320 0.019 0.000 0.218 142 A C 2.421 179.994 177.584 -0.017 0.000 1.175 142 A CA 1.597 53.714 52.037 0.133 0.000 0.628 142 A CB -1.781 17.329 19.000 0.184 0.000 0.814 142 A HN 0.516 nan 8.150 nan 0.000 0.444 143 G N -0.403 108.370 108.800 -0.046 0.000 2.421 143 G HA2 -0.007 3.965 3.960 0.019 0.000 0.216 143 G HA3 -0.007 3.965 3.960 0.019 0.000 0.216 143 G C 1.770 176.582 174.900 -0.147 0.000 1.171 143 G CA 1.467 46.511 45.100 -0.093 0.000 0.775 143 G HN 0.793 nan 8.290 nan 0.000 0.543 144 A N 1.216 123.911 122.820 -0.208 0.000 1.908 144 A HA 0.203 4.534 4.320 0.019 0.000 0.218 144 A C 2.830 180.258 177.584 -0.259 0.000 1.181 144 A CA 2.399 54.276 52.037 -0.266 0.000 0.627 144 A CB -0.845 17.934 19.000 -0.369 0.000 0.818 144 A HN 0.826 nan 8.150 nan 0.000 0.445 145 A N -0.215 122.442 122.820 -0.273 0.000 1.883 145 A HA -0.083 4.249 4.320 0.019 0.000 0.217 145 A C 2.178 179.681 177.584 -0.134 0.000 1.186 145 A CA 1.606 53.506 52.037 -0.229 0.000 0.624 145 A CB -0.642 18.241 19.000 -0.196 0.000 0.822 145 A HN 0.482 nan 8.150 nan 0.000 0.444 146 L N -0.871 120.287 121.223 -0.108 0.000 2.141 146 L HA -0.078 4.273 4.340 0.019 0.000 0.209 146 L C 2.821 179.659 176.870 -0.053 0.000 1.094 146 L CA 0.884 55.678 54.840 -0.077 0.000 0.763 146 L CB -0.858 41.156 42.059 -0.074 0.000 0.908 146 L HN 0.514 nan 8.230 nan 0.000 0.437 147 G N -0.084 108.674 108.800 -0.070 0.000 2.421 147 G HA2 -0.203 3.768 3.960 0.019 0.000 0.216 147 G HA3 -0.203 3.768 3.960 0.019 0.000 0.216 147 G C 1.596 176.518 174.900 0.036 0.000 1.171 147 G CA 0.925 46.003 45.100 -0.037 0.000 0.775 147 G HN 0.167 nan 8.290 nan 0.000 0.543 148 V N 0.803 120.707 119.914 -0.016 0.000 2.343 148 V HA -0.191 3.940 4.120 0.019 0.000 0.247 148 V C 2.945 179.167 176.094 0.212 0.000 1.051 148 V CA 2.028 64.364 62.300 0.061 0.000 1.036 148 V CB -0.506 31.254 31.823 -0.105 0.000 0.654 148 V HN 0.316 nan 8.190 nan 0.000 0.451 149 R N -0.068 120.498 120.500 0.109 0.000 2.083 149 R HA -0.232 4.120 4.340 0.019 0.000 0.237 149 R C 2.144 178.540 176.300 0.160 0.000 1.137 149 R CA 2.109 58.285 56.100 0.128 0.000 0.951 149 R CB -0.575 29.748 30.300 0.039 0.000 0.851 149 R HN 0.598 nan 8.270 nan 0.000 0.434 150 D N -0.266 120.200 120.400 0.111 0.000 2.097 150 D HA -0.210 4.441 4.640 0.019 0.000 0.195 150 D C 1.692 178.116 176.300 0.207 0.000 0.989 150 D CA 1.183 55.247 54.000 0.107 0.000 0.827 150 D CB -0.193 40.634 40.800 0.046 0.000 0.966 150 D HN 0.276 nan 8.370 nan 0.000 0.456 151 W N 1.272 122.619 121.300 0.078 0.000 2.335 151 W HA -0.219 4.451 4.660 0.018 0.000 0.311 151 W C 2.251 178.847 176.519 0.130 0.000 1.213 151 W CA 2.669 60.070 57.345 0.094 0.000 1.274 151 W CB -0.591 28.912 29.460 0.071 0.000 1.148 151 W HN 0.056 nan 8.180 nan 0.000 0.498 152 A N -0.107 122.868 122.820 0.260 0.000 1.877 152 A HA -0.224 4.107 4.320 0.019 0.000 0.216 152 A C 1.965 179.517 177.584 -0.052 0.000 1.186 152 A CA 1.627 53.675 52.037 0.017 0.000 0.620 152 A CB -1.587 17.601 19.000 0.314 0.000 0.822 152 A HN 0.514 nan 8.150 nan 0.000 0.443 153 F N 0.767 120.691 119.950 -0.042 0.000 2.120 153 F HA -0.213 4.327 4.527 0.021 0.000 0.300 153 F C 2.121 177.920 175.800 -0.000 0.000 1.095 153 F CA 2.284 60.275 58.000 -0.016 0.000 1.249 153 F CB -0.152 38.770 39.000 -0.131 0.000 0.995 153 F HN 0.138 nan 8.300 nan 0.000 0.480 154 K N -0.476 119.937 120.400 0.021 0.000 2.280 154 K HA -0.178 4.154 4.320 0.019 0.000 0.202 154 K C 1.835 178.288 176.600 -0.245 0.000 1.047 154 K CA 1.120 57.349 56.287 -0.097 0.000 0.942 154 K CB -0.096 32.344 32.500 -0.099 0.000 0.739 154 K HN 0.356 nan 8.250 nan 0.000 0.457 155 Q N -0.721 118.859 119.800 -0.366 0.000 2.331 155 Q HA -0.027 4.324 4.340 0.019 0.000 0.203 155 Q C 1.478 177.313 176.000 -0.275 0.000 0.944 155 Q CA 1.267 56.848 55.803 -0.370 0.000 0.892 155 Q CB 0.511 28.934 28.738 -0.523 0.000 0.983 155 Q HN 0.417 nan 8.270 nan 0.000 0.482 156 T N -3.215 111.171 114.554 -0.279 0.000 3.058 156 T HA 0.218 4.579 4.350 0.019 0.000 0.278 156 T C 0.385 174.656 174.700 -0.715 0.000 0.974 156 T CA -0.374 61.486 62.100 -0.399 0.000 0.893 156 T CB 0.215 68.867 68.868 -0.361 0.000 1.138 156 T HN 0.111 nan 8.240 nan 0.000 0.529 157 H N 1.121 119.917 119.070 -0.457 0.000 2.928 157 H HA 0.566 5.134 4.556 0.020 0.000 0.371 157 H C -0.385 174.781 175.328 -0.269 0.000 1.186 157 H CA -0.754 55.012 56.048 -0.470 0.000 1.134 157 H CB 2.148 31.316 29.762 -0.991 0.000 1.824 157 H HN 0.308 nan 8.280 nan 0.000 0.554 158 S N 0.259 115.929 115.700 -0.051 0.000 2.603 158 S HA 0.002 4.484 4.470 0.019 0.000 0.268 158 S C 0.552 175.169 174.600 0.029 0.000 1.317 158 S CA -0.538 57.650 58.200 -0.020 0.000 1.012 158 S CB 0.892 64.085 63.200 -0.011 0.000 0.926 158 S HN 0.515 nan 8.310 nan 0.000 0.539 159 D N 1.073 121.487 120.400 0.024 0.000 2.263 159 D HA -0.073 4.579 4.640 0.019 0.000 0.208 159 D C 1.201 177.539 176.300 0.062 0.000 0.971 159 D CA 1.376 55.404 54.000 0.046 0.000 0.867 159 D CB -0.484 40.333 40.800 0.028 0.000 0.929 159 D HN 0.871 nan 8.370 nan 0.000 0.492 160 D N -0.011 120.421 120.400 0.054 0.000 2.363 160 D HA -0.068 4.583 4.640 0.019 0.000 0.220 160 D C 0.099 176.447 176.300 0.081 0.000 0.994 160 D CA 0.285 54.318 54.000 0.055 0.000 0.890 160 D CB -0.269 40.554 40.800 0.038 0.000 0.906 160 D HN 0.159 nan 8.370 nan 0.000 0.530 161 E N 0.193 120.471 120.200 0.130 0.000 2.191 161 E HA 0.381 4.743 4.350 0.019 0.000 0.274 161 E C -0.863 175.904 176.600 0.280 0.000 0.948 161 E CA -0.872 55.651 56.400 0.205 0.000 0.802 161 E CB 1.269 31.139 29.700 0.283 0.000 1.137 161 E HN 0.029 nan 8.360 nan 0.000 0.397 162 D N 1.146 121.616 120.400 0.118 0.000 2.299 162 D HA 0.215 4.866 4.640 0.019 0.000 0.243 162 D C -0.550 175.377 176.300 -0.620 0.000 0.982 162 D CA -0.807 53.129 54.000 -0.106 0.000 0.924 162 D CB 1.325 42.066 40.800 -0.098 0.000 1.238 162 D HN 0.166 nan 8.370 nan 0.000 0.484 163 L N 2.589 123.249 121.223 -0.937 0.000 2.628 163 L HA 0.126 4.477 4.340 0.019 0.000 0.274 163 L C -2.221 174.307 176.870 -0.569 0.000 1.209 163 L CA -0.278 53.882 54.840 -1.134 0.000 0.930 163 L CB -0.115 41.556 42.059 -0.646 0.000 1.183 163 L HN 0.172 nan 8.230 nan 0.000 0.492 164 P HA 0.164 nan 4.420 nan 0.000 0.272 164 P C -0.993 176.215 177.300 -0.154 0.000 1.240 164 P CA -0.396 62.575 63.100 -0.215 0.000 0.791 164 P CB 0.406 32.028 31.700 -0.130 0.000 0.978 165 A N 1.287 124.055 122.820 -0.087 0.000 2.608 165 A HA 0.239 4.570 4.320 0.019 0.000 0.239 165 A C 0.462 178.003 177.584 -0.073 0.000 1.018 165 A CA 0.215 52.223 52.037 -0.048 0.000 0.766 165 A CB -0.908 18.082 19.000 -0.018 0.000 0.928 165 A HN 0.432 nan 8.150 nan 0.000 0.512 166 V N 0.824 120.688 119.914 -0.083 0.000 2.732 166 V HA 0.880 5.012 4.120 0.019 0.000 0.310 166 V C 0.196 176.152 176.094 -0.231 0.000 1.053 166 V CA -0.480 61.712 62.300 -0.181 0.000 0.957 166 V CB 1.800 33.459 31.823 -0.273 0.000 1.018 166 V HN 0.846 nan 8.190 nan 0.000 0.452 167 S N 3.142 118.682 115.700 -0.267 0.000 2.542 167 S HA 0.717 5.198 4.470 0.019 0.000 0.293 167 S C -2.741 171.677 174.600 -0.303 0.000 1.089 167 S CA -0.966 57.087 58.200 -0.245 0.000 0.961 167 S CB 1.824 64.893 63.200 -0.218 0.000 1.062 167 S HN 0.835 nan 8.310 nan 0.000 0.483 168 P HA 0.199 nan 4.420 nan 0.000 0.268 168 P C -1.226 175.983 177.300 -0.151 0.000 1.208 168 P CA 0.061 63.116 63.100 -0.075 0.000 0.777 168 P CB 0.205 31.918 31.700 0.021 0.000 0.875 169 Y N 2.173 122.420 120.300 -0.088 0.000 2.420 169 Y HA 0.260 4.823 4.550 0.021 0.000 0.334 169 Y C -0.898 174.954 175.900 -0.081 0.000 1.094 169 Y CA -1.708 56.350 58.100 -0.071 0.000 1.126 169 Y CB 1.237 39.666 38.460 -0.052 0.000 1.217 169 Y HN 0.399 nan 8.280 nan 0.000 0.462 170 P HA -0.056 nan 4.420 nan 0.000 0.225 170 P C -1.055 176.229 177.300 -0.028 0.000 1.156 170 P CA 1.131 64.218 63.100 -0.021 0.000 0.787 170 P CB 0.400 32.085 31.700 -0.025 0.000 0.802 171 N N -2.454 116.264 118.700 0.031 0.000 2.823 171 N HA 0.088 4.839 4.740 0.019 0.000 0.251 171 N C 0.464 175.977 175.510 0.006 0.000 1.392 171 N CA -0.870 52.173 53.050 -0.010 0.000 0.864 171 N CB 0.614 39.099 38.487 -0.002 0.000 1.481 171 N HN -0.324 nan 8.380 nan 0.000 0.508 172 E N 0.344 120.521 120.200 -0.038 0.000 2.077 172 E HA -0.245 4.117 4.350 0.019 0.000 0.193 172 E C 1.214 177.835 176.600 0.035 0.000 0.989 172 E CA 1.162 57.551 56.400 -0.019 0.000 0.800 172 E CB 0.073 29.735 29.700 -0.064 0.000 0.746 172 E HN 0.607 nan 8.360 nan 0.000 0.452 173 K N 0.050 120.474 120.400 0.039 0.000 2.063 173 K HA -0.184 4.147 4.320 0.019 0.000 0.208 173 K C 2.010 178.631 176.600 0.035 0.000 1.048 173 K CA 1.228 57.545 56.287 0.050 0.000 0.928 173 K CB -0.169 32.360 32.500 0.048 0.000 0.713 173 K HN 0.153 nan 8.250 nan 0.000 0.442 174 A N 1.183 124.033 122.820 0.050 0.000 1.902 174 A HA -0.153 4.178 4.320 0.019 0.000 0.217 174 A C 2.011 179.552 177.584 -0.072 0.000 1.181 174 A CA 1.282 53.381 52.037 0.104 0.000 0.623 174 A CB -0.573 18.579 19.000 0.254 0.000 0.818 174 A HN 0.378 nan 8.150 nan 0.000 0.443 175 L N 0.084 121.090 121.223 -0.361 0.000 1.994 175 L HA -0.111 4.241 4.340 0.019 0.000 0.208 175 L C 2.392 179.064 176.870 -0.330 0.000 1.071 175 L CA 2.088 56.429 54.840 -0.831 0.000 0.745 175 L CB -0.761 40.944 42.059 -0.590 0.000 0.892 175 L HN 0.149 nan 8.230 nan 0.000 0.431 176 V N 0.209 120.063 119.914 -0.099 0.000 2.392 176 V HA -0.348 3.784 4.120 0.019 0.000 0.249 176 V C 2.693 178.772 176.094 -0.026 0.000 1.059 176 V CA 2.204 64.486 62.300 -0.029 0.000 1.051 176 V CB -0.848 31.015 31.823 0.066 0.000 0.658 176 V HN 0.574 nan 8.190 nan 0.000 0.455 177 K N -0.151 120.243 120.400 -0.009 0.000 2.057 177 K HA -0.238 4.093 4.320 0.019 0.000 0.207 177 K C 1.842 178.462 176.600 0.033 0.000 1.049 177 K CA 2.037 58.340 56.287 0.027 0.000 0.931 177 K CB -0.217 32.311 32.500 0.047 0.000 0.714 177 K HN 0.427 nan 8.250 nan 0.000 0.440 178 D N 0.171 120.580 120.400 0.016 0.000 2.117 178 D HA -0.119 4.532 4.640 0.019 0.000 0.198 178 D C 1.961 178.285 176.300 0.041 0.000 0.982 178 D CA 1.019 55.051 54.000 0.054 0.000 0.828 178 D CB -0.134 40.734 40.800 0.114 0.000 0.967 178 D HN 0.032 nan 8.370 nan 0.000 0.464 179 V N 0.824 120.727 119.914 -0.018 0.000 2.343 179 V HA -0.222 3.909 4.120 0.019 0.000 0.247 179 V C 2.440 178.579 176.094 0.075 0.000 1.051 179 V CA 1.857 64.160 62.300 0.004 0.000 1.036 179 V CB -0.843 30.929 31.823 -0.086 0.000 0.654 179 V HN 0.219 nan 8.190 nan 0.000 0.451 180 T N -0.271 114.319 114.554 0.061 0.000 2.684 180 T HA -0.266 4.095 4.350 0.019 0.000 0.267 180 T C 1.951 176.747 174.700 0.159 0.000 1.036 180 T CA 1.931 64.106 62.100 0.125 0.000 1.148 180 T CB -0.240 68.678 68.868 0.083 0.000 0.863 180 T HN 0.481 nan 8.240 nan 0.000 0.436 181 K N 0.780 121.246 120.400 0.110 0.000 2.032 181 K HA -0.209 4.122 4.320 0.019 0.000 0.209 181 K C 1.804 178.474 176.600 0.116 0.000 1.048 181 K CA 1.984 58.330 56.287 0.098 0.000 0.927 181 K CB -0.193 32.356 32.500 0.082 0.000 0.712 181 K HN 0.185 nan 8.250 nan 0.000 0.441 182 D N -0.388 120.098 120.400 0.144 0.000 2.097 182 D HA -0.174 4.477 4.640 0.019 0.000 0.195 182 D C 1.755 178.187 176.300 0.220 0.000 0.989 182 D CA 1.012 55.112 54.000 0.168 0.000 0.827 182 D CB -0.468 40.441 40.800 0.183 0.000 0.966 182 D HN 0.279 nan 8.370 nan 0.000 0.456 183 Y N 1.921 122.299 120.300 0.130 0.000 2.114 183 Y HA -0.188 4.373 4.550 0.019 0.000 0.284 183 Y C 2.025 178.020 175.900 0.158 0.000 1.143 183 Y CA 1.625 59.835 58.100 0.183 0.000 1.135 183 Y CB -0.092 38.432 38.460 0.108 0.000 0.980 183 Y HN -0.155 nan 8.280 nan 0.000 0.499 184 K N 0.023 120.437 120.400 0.024 0.000 2.097 184 K HA -0.241 4.090 4.320 0.019 0.000 0.206 184 K C 2.168 178.727 176.600 -0.069 0.000 1.049 184 K CA 1.657 57.893 56.287 -0.085 0.000 0.933 184 K CB -0.253 32.257 32.500 0.017 0.000 0.717 184 K HN 0.476 nan 8.250 nan 0.000 0.442 185 E N 0.793 120.987 120.200 -0.009 0.000 2.058 185 E HA -0.228 4.134 4.350 0.019 0.000 0.194 185 E C 1.947 178.516 176.600 -0.053 0.000 0.997 185 E CA 1.201 57.589 56.400 -0.020 0.000 0.801 185 E CB -0.047 29.657 29.700 0.007 0.000 0.746 185 E HN 0.319 nan 8.360 nan 0.000 0.450 186 A N 1.148 123.942 122.820 -0.043 0.000 1.877 186 A HA -0.168 4.163 4.320 0.019 0.000 0.216 186 A C 2.241 179.782 177.584 -0.071 0.000 1.186 186 A CA 1.289 53.274 52.037 -0.087 0.000 0.620 186 A CB -0.753 18.200 19.000 -0.078 0.000 0.822 186 A HN 0.332 nan 8.150 nan 0.000 0.443 187 L N -0.831 120.331 121.223 -0.101 0.000 2.079 187 L HA -0.223 4.128 4.340 0.019 0.000 0.210 187 L C 2.999 179.827 176.870 -0.070 0.000 1.081 187 L CA 1.079 55.856 54.840 -0.104 0.000 0.752 187 L CB -0.593 41.320 42.059 -0.244 0.000 0.896 187 L HN 0.471 nan 8.230 nan 0.000 0.433 188 A N -0.044 122.732 122.820 -0.073 0.000 2.067 188 A HA -0.167 4.165 4.320 0.019 0.000 0.219 188 A C 2.302 179.855 177.584 -0.052 0.000 1.158 188 A CA 1.779 53.784 52.037 -0.054 0.000 0.661 188 A CB -0.745 18.227 19.000 -0.048 0.000 0.801 188 A HN 0.533 nan 8.150 nan 0.000 0.452 189 T N -4.315 110.201 114.554 -0.064 0.000 3.118 189 T HA 0.337 4.699 4.350 0.019 0.000 0.260 189 T C 1.412 176.083 174.700 -0.049 0.000 1.139 189 T CA 1.200 63.260 62.100 -0.068 0.000 1.085 189 T CB -0.196 68.613 68.868 -0.098 0.000 0.934 189 T HN 1.663 nan 8.240 nan 0.000 0.518 190 G N 0.962 109.743 108.800 -0.033 0.000 2.157 190 G HA2 -0.015 3.956 3.960 0.019 0.000 0.239 190 G HA3 -0.015 3.956 3.960 0.019 0.000 0.239 190 G C 0.304 175.209 174.900 0.008 0.000 0.982 190 G CA -0.119 44.972 45.100 -0.014 0.000 0.650 190 G HN 1.235 nan 8.290 nan 0.000 0.527 191 A N 0.390 123.219 122.820 0.015 0.000 2.567 191 A HA 0.491 4.822 4.320 0.019 0.000 0.240 191 A C 1.023 178.692 177.584 0.142 0.000 1.053 191 A CA 0.926 53.011 52.037 0.080 0.000 0.755 191 A CB 0.091 19.140 19.000 0.082 0.000 0.978 191 A HN 0.930 nan 8.150 nan 0.000 0.507 192 R N 2.002 122.592 120.500 0.149 0.000 2.585 192 R HA 0.024 4.375 4.340 0.019 0.000 0.275 192 R C -0.282 176.118 176.300 0.166 0.000 1.018 192 R CA 0.299 56.475 56.100 0.127 0.000 1.072 192 R CB 0.271 30.637 30.300 0.110 0.000 0.953 192 R HN 0.711 nan 8.270 nan 0.000 0.419 193 K N 5.775 126.224 120.400 0.080 0.000 2.412 193 K HA 0.106 4.437 4.320 0.019 0.000 0.281 193 K C -1.990 174.582 176.600 -0.046 0.000 1.027 193 K CA -1.103 55.204 56.287 0.033 0.000 0.989 193 K CB 0.539 33.056 32.500 0.028 0.000 0.935 193 K HN 0.502 nan 8.250 nan 0.000 0.475 194 P HA 0.017 nan 4.420 nan 0.000 0.278 194 P C -0.590 176.553 177.300 -0.262 0.000 1.238 194 P CA -0.447 62.420 63.100 -0.388 0.000 0.794 194 P CB 0.956 31.981 31.700 -1.125 0.000 0.955 195 T N -0.941 113.502 114.554 -0.186 0.000 2.907 195 T HA 0.501 4.862 4.350 0.019 0.000 0.284 195 T C -0.176 174.417 174.700 -0.179 0.000 1.004 195 T CA -0.656 61.352 62.100 -0.152 0.000 1.063 195 T CB 0.685 69.494 68.868 -0.098 0.000 0.992 195 T HN 0.151 nan 8.240 nan 0.000 0.483 196 V N 4.030 123.842 119.914 -0.170 0.000 2.407 196 V HA 0.445 4.577 4.120 0.019 0.000 0.291 196 V C -0.209 175.802 176.094 -0.138 0.000 1.018 196 V CA -0.954 61.250 62.300 -0.161 0.000 0.842 196 V CB 1.348 33.053 31.823 -0.198 0.000 0.996 196 V HN 0.966 nan 8.190 nan 0.000 0.426 197 L N 6.349 127.503 121.223 -0.114 0.000 2.275 197 L HA 0.643 4.994 4.340 0.019 0.000 0.288 197 L C -0.784 176.070 176.870 -0.027 0.000 1.046 197 L CA -0.208 54.526 54.840 -0.176 0.000 0.805 197 L CB 0.921 42.764 42.059 -0.360 0.000 1.193 197 L HN 0.563 nan 8.230 nan 0.000 0.426 198 I N 6.158 126.682 120.570 -0.076 0.000 2.406 198 I HA 0.359 4.540 4.170 0.019 0.000 0.290 198 I C -0.424 175.727 176.117 0.057 0.000 0.999 198 I CA -0.409 60.884 61.300 -0.010 0.000 1.124 198 I CB 1.830 39.797 38.000 -0.055 0.000 1.289 198 I HN 0.498 nan 8.210 nan 0.000 0.441 199 I N 5.321 125.979 120.570 0.146 0.000 2.336 199 I HA 0.402 4.583 4.170 0.019 0.000 0.292 199 I C 0.926 177.119 176.117 0.125 0.000 0.991 199 I CA -0.071 61.328 61.300 0.164 0.000 1.227 199 I CB 1.521 39.638 38.000 0.195 0.000 1.366 199 I HN 0.909 nan 8.210 nan 0.000 0.466 200 G N 4.348 113.216 108.800 0.113 0.000 2.203 200 G HA2 -0.227 3.744 3.960 0.019 0.000 0.231 200 G HA3 -0.227 3.744 3.960 0.019 0.000 0.231 200 G C 0.821 175.757 174.900 0.061 0.000 1.058 200 G CA 0.143 45.298 45.100 0.092 0.000 0.781 200 G HN 0.865 nan 8.290 nan 0.000 0.496 201 A N -0.718 122.136 122.820 0.057 0.000 2.015 201 A HA 0.285 4.617 4.320 0.019 0.000 0.219 201 A C 2.305 179.905 177.584 0.028 0.000 1.163 201 A CA 1.670 53.724 52.037 0.029 0.000 0.646 201 A CB -0.152 18.870 19.000 0.037 0.000 0.806 201 A HN 0.868 nan 8.150 nan 0.000 0.448 202 L N -1.033 120.214 121.223 0.041 0.000 2.492 202 L HA 0.129 4.480 4.340 0.019 0.000 0.223 202 L C 1.729 178.632 176.870 0.055 0.000 1.132 202 L CA 0.067 54.932 54.840 0.042 0.000 0.850 202 L CB -0.489 41.590 42.059 0.034 0.000 0.966 202 L HN 0.442 nan 8.230 nan 0.000 0.454 203 G N -0.570 108.267 108.800 0.062 0.000 2.510 203 G HA2 0.196 4.167 3.960 0.019 0.000 0.280 203 G HA3 0.196 4.167 3.960 0.019 0.000 0.280 203 G C 0.747 175.710 174.900 0.105 0.000 1.386 203 G CA -0.454 44.694 45.100 0.080 0.000 1.047 203 G HN -0.003 nan 8.290 nan 0.000 0.527 204 R N -1.502 119.080 120.500 0.136 0.000 2.073 204 R HA -0.083 4.268 4.340 0.019 0.000 0.234 204 R C 2.582 178.987 176.300 0.174 0.000 1.134 204 R CA 1.452 57.685 56.100 0.222 0.000 0.952 204 R CB -0.937 29.508 30.300 0.241 0.000 0.850 204 R HN 0.466 nan 8.270 nan 0.000 0.433 205 C N 0.437 119.796 119.300 0.099 0.000 2.436 205 C HA -0.048 4.423 4.460 0.019 0.000 0.277 205 C C 2.873 177.819 174.990 -0.074 0.000 1.241 205 C CA 1.309 60.336 59.018 0.014 0.000 1.721 205 C CB -1.354 26.413 27.740 0.045 0.000 2.043 205 C HN 0.681 nan 8.230 nan 0.000 0.472 206 G N -0.148 108.636 108.800 -0.027 0.000 2.446 206 G HA2 -0.216 3.756 3.960 0.019 0.000 0.217 206 G HA3 -0.216 3.756 3.960 0.019 0.000 0.217 206 G C 1.890 176.730 174.900 -0.099 0.000 1.168 206 G CA 1.294 46.362 45.100 -0.054 0.000 0.771 206 G HN 0.593 nan 8.290 nan 0.000 0.551 207 S N 0.722 116.400 115.700 -0.036 0.000 2.383 207 S HA -0.077 4.404 4.470 0.019 0.000 0.229 207 S C 2.504 176.955 174.600 -0.248 0.000 1.030 207 S CA 1.265 59.465 58.200 -0.001 0.000 1.002 207 S CB -0.621 62.713 63.200 0.223 0.000 0.829 207 S HN 0.565 nan 8.310 nan 0.000 0.467 208 G N 1.441 109.830 108.800 -0.685 0.000 2.421 208 G HA2 -0.083 3.888 3.960 0.019 0.000 0.216 208 G HA3 -0.083 3.888 3.960 0.019 0.000 0.216 208 G C 1.590 176.119 174.900 -0.618 0.000 1.171 208 G CA 0.938 45.225 45.100 -1.356 0.000 0.775 208 G HN 0.580 nan 8.290 nan 0.000 0.543 209 A N 0.811 123.373 122.820 -0.429 0.000 1.883 209 A HA -0.007 4.325 4.320 0.019 0.000 0.217 209 A C 2.425 179.767 177.584 -0.405 0.000 1.186 209 A CA 1.473 53.284 52.037 -0.377 0.000 0.624 209 A CB -0.423 18.417 19.000 -0.267 0.000 0.822 209 A HN 0.381 nan 8.150 nan 0.000 0.444 210 I N -0.426 119.931 120.570 -0.355 0.000 2.226 210 I HA -0.252 3.929 4.170 0.019 0.000 0.245 210 I C 2.292 178.091 176.117 -0.531 0.000 1.100 210 I CA 1.827 62.861 61.300 -0.444 0.000 1.374 210 I CB -0.406 37.383 38.000 -0.352 0.000 1.057 210 I HN 0.356 nan 8.210 nan 0.000 0.413 211 D N 0.816 121.041 120.400 -0.292 0.000 2.104 211 D HA -0.204 4.447 4.640 0.019 0.000 0.194 211 D C 2.164 178.356 176.300 -0.180 0.000 0.994 211 D CA 1.027 54.992 54.000 -0.059 0.000 0.830 211 D CB -0.063 40.882 40.800 0.242 0.000 0.959 211 D HN 0.131 nan 8.370 nan 0.000 0.452 212 L N 0.547 121.412 121.223 -0.597 0.000 1.989 212 L HA -0.175 4.176 4.340 0.019 0.000 0.211 212 L C 2.269 178.842 176.870 -0.495 0.000 1.071 212 L CA 1.543 55.815 54.840 -0.947 0.000 0.749 212 L CB -1.045 40.209 42.059 -1.342 0.000 0.890 212 L HN 0.233 nan 8.230 nan 0.000 0.431 213 L N -0.677 120.277 121.223 -0.450 0.000 2.013 213 L HA -0.315 4.036 4.340 0.019 0.000 0.212 213 L C 2.554 179.304 176.870 -0.201 0.000 1.073 213 L CA 1.816 56.440 54.840 -0.359 0.000 0.753 213 L CB -0.928 40.914 42.059 -0.361 0.000 0.890 213 L HN 0.423 nan 8.230 nan 0.000 0.432 214 H N -0.110 118.857 119.070 -0.171 0.000 2.319 214 H HA -0.183 4.384 4.556 0.019 0.000 0.299 214 H C 2.277 177.555 175.328 -0.084 0.000 1.092 214 H CA 1.306 57.294 56.048 -0.099 0.000 1.302 214 H CB 0.070 29.805 29.762 -0.045 0.000 1.373 214 H HN 0.258 nan 8.280 nan 0.000 0.497 215 K N 0.732 121.162 120.400 0.049 0.000 2.211 215 K HA -0.076 4.255 4.320 0.019 0.000 0.203 215 K C 1.854 178.445 176.600 -0.015 0.000 1.050 215 K CA 1.180 57.489 56.287 0.037 0.000 0.945 215 K CB 0.238 32.786 32.500 0.081 0.000 0.732 215 K HN 0.255 nan 8.250 nan 0.000 0.451 216 V N -3.042 116.811 119.914 -0.100 0.000 3.633 216 V HA 0.335 4.466 4.120 0.019 0.000 0.283 216 V C 0.834 176.874 176.094 -0.089 0.000 1.305 216 V CA 0.481 62.709 62.300 -0.119 0.000 1.153 216 V CB -0.252 31.425 31.823 -0.243 0.000 0.950 216 V HN 0.365 nan 8.190 nan 0.000 0.432 217 G N 0.803 109.575 108.800 -0.047 0.000 2.131 217 G HA2 -0.200 3.771 3.960 0.019 0.000 0.223 217 G HA3 -0.200 3.771 3.960 0.019 0.000 0.223 217 G C -0.166 174.739 174.900 0.007 0.000 0.990 217 G CA 0.115 45.232 45.100 0.029 0.000 0.671 217 G HN 0.603 nan 8.290 nan 0.000 0.521 218 I N 2.855 123.356 120.570 -0.115 0.000 2.312 218 I HA 0.314 4.495 4.170 0.019 0.000 0.291 218 I C -1.533 174.587 176.117 0.005 0.000 1.031 218 I CA -2.222 59.010 61.300 -0.114 0.000 1.293 218 I CB 1.389 39.211 38.000 -0.297 0.000 1.403 218 I HN -0.048 nan 8.210 nan 0.000 0.484 219 P HA 0.172 nan 4.420 nan 0.000 0.278 219 P C -0.159 177.173 177.300 0.054 0.000 1.258 219 P CA -0.353 62.769 63.100 0.036 0.000 0.811 219 P CB 1.172 32.878 31.700 0.011 0.000 1.063 220 D N 1.041 121.486 120.400 0.075 0.000 2.190 220 D HA -0.161 4.490 4.640 0.019 0.000 0.200 220 D C 1.912 178.229 176.300 0.028 0.000 0.992 220 D CA 1.740 55.788 54.000 0.079 0.000 0.854 220 D CB -0.624 40.224 40.800 0.080 0.000 0.936 220 D HN 0.432 nan 8.370 nan 0.000 0.462 221 A N 0.528 123.357 122.820 0.014 0.000 2.024 221 A HA -0.168 4.163 4.320 0.019 0.000 0.220 221 A C 1.555 179.134 177.584 -0.008 0.000 1.164 221 A CA 1.255 53.294 52.037 0.004 0.000 0.643 221 A CB -0.152 18.849 19.000 0.003 0.000 0.806 221 A HN 0.112 nan 8.150 nan 0.000 0.451 222 N N -0.874 117.814 118.700 -0.020 0.000 2.214 222 N HA 0.298 5.049 4.740 0.019 0.000 0.214 222 N C -0.652 174.813 175.510 -0.075 0.000 1.132 222 N CA 0.104 53.125 53.050 -0.049 0.000 0.856 222 N CB 0.413 38.865 38.487 -0.059 0.000 1.020 222 N HN 0.440 nan 8.380 nan 0.000 0.509 223 I N 1.151 121.689 120.570 -0.054 0.000 2.389 223 I HA 0.289 4.470 4.170 0.019 0.000 0.288 223 I C -0.507 175.584 176.117 -0.042 0.000 0.999 223 I CA -0.638 60.619 61.300 -0.072 0.000 1.129 223 I CB 1.855 39.808 38.000 -0.079 0.000 1.288 223 I HN -0.295 nan 8.210 nan 0.000 0.444 224 L N 6.981 128.163 121.223 -0.068 0.000 2.259 224 L HA 0.403 4.755 4.340 0.019 0.000 0.288 224 L C -0.146 176.728 176.870 0.006 0.000 1.051 224 L CA -0.591 54.231 54.840 -0.031 0.000 0.824 224 L CB 0.383 42.360 42.059 -0.137 0.000 1.206 224 L HN 0.521 nan 8.230 nan 0.000 0.429 225 K N 3.575 124.045 120.400 0.118 0.000 2.266 225 K HA 0.269 4.600 4.320 0.019 0.000 0.274 225 K C -1.161 175.612 176.600 0.289 0.000 1.090 225 K CA -0.468 55.896 56.287 0.128 0.000 0.925 225 K CB 0.785 33.323 32.500 0.064 0.000 1.225 225 K HN 0.292 nan 8.250 nan 0.000 0.458 226 W N 1.793 123.035 121.300 -0.097 0.000 2.469 226 W HA 0.301 4.972 4.660 0.019 0.000 0.320 226 W C 0.290 176.742 176.519 -0.111 0.000 1.086 226 W CA -0.560 56.701 57.345 -0.140 0.000 1.211 226 W CB 1.233 30.555 29.460 -0.230 0.000 1.298 226 W HN 0.620 nan 8.180 nan 0.000 0.525 227 D N 0.307 120.719 120.400 0.020 0.000 3.096 227 D HA 0.360 5.012 4.640 0.019 0.000 0.277 227 D C 1.449 177.705 176.300 -0.073 0.000 1.256 227 D CA -0.604 53.395 54.000 -0.001 0.000 1.044 227 D CB 0.882 41.684 40.800 0.004 0.000 1.318 227 D HN 0.183 nan 8.370 nan 0.000 0.622 228 I N 0.469 121.014 120.570 -0.042 0.000 2.194 228 I HA -0.227 3.955 4.170 0.019 0.000 0.246 228 I C 2.277 178.331 176.117 -0.105 0.000 1.093 228 I CA 1.253 62.528 61.300 -0.042 0.000 1.355 228 I CB -0.216 37.781 38.000 -0.006 0.000 1.046 228 I HN 0.354 nan 8.210 nan 0.000 0.413 229 K N 0.922 121.240 120.400 -0.136 0.000 2.063 229 K HA -0.246 4.085 4.320 0.019 0.000 0.208 229 K C 1.921 178.338 176.600 -0.305 0.000 1.048 229 K CA 1.796 57.977 56.287 -0.177 0.000 0.928 229 K CB 0.066 32.471 32.500 -0.159 0.000 0.713 229 K HN 0.180 nan 8.250 nan 0.000 0.442 230 E N -0.520 119.383 120.200 -0.494 0.000 2.152 230 E HA -0.105 4.256 4.350 0.019 0.000 0.192 230 E C 1.776 177.825 176.600 -0.918 0.000 0.983 230 E CA 1.709 57.529 56.400 -0.966 0.000 0.818 230 E CB -0.039 28.622 29.700 -1.732 0.000 0.758 230 E HN 0.549 nan 8.360 nan 0.000 0.467 231 T N -2.305 111.933 114.554 -0.525 0.000 3.065 231 T HA 0.007 4.369 4.350 0.019 0.000 0.252 231 T C 1.832 176.573 174.700 0.068 0.000 1.099 231 T CA 0.540 62.472 62.100 -0.280 0.000 1.063 231 T CB -0.140 68.644 68.868 -0.140 0.000 0.948 231 T HN 0.134 nan 8.240 nan 0.000 0.506 232 S N 2.881 118.559 115.700 -0.036 0.000 2.442 232 S HA -0.201 4.280 4.470 0.019 0.000 0.236 232 S C 2.166 176.799 174.600 0.055 0.000 1.007 232 S CA 0.749 58.962 58.200 0.020 0.000 0.965 232 S CB -0.657 62.526 63.200 -0.029 0.000 0.773 232 S HN 0.831 nan 8.310 nan 0.000 0.504 233 R N 1.720 122.259 120.500 0.066 0.000 2.189 233 R HA 0.312 4.664 4.340 0.019 0.000 0.223 233 R C 1.113 177.487 176.300 0.123 0.000 1.092 233 R CA 0.557 56.707 56.100 0.084 0.000 0.989 233 R CB -1.160 29.184 30.300 0.072 0.000 0.876 233 R HN 0.567 nan 8.270 nan 0.000 0.457 234 G N -0.254 108.681 108.800 0.224 0.000 2.785 234 G HA2 0.042 4.013 3.960 0.019 0.000 0.686 234 G HA3 0.042 4.013 3.960 0.019 0.000 0.686 234 G C -0.052 174.707 174.900 -0.235 0.000 1.155 234 G CA -0.671 44.487 45.100 0.096 0.000 0.760 234 G HN 0.523 nan 8.290 nan 0.000 0.624 235 G N 1.793 110.256 108.800 -0.561 0.000 2.563 235 G HA2 0.830 4.801 3.960 0.019 0.000 0.283 235 G HA3 0.830 4.801 3.960 0.019 0.000 0.283 235 G C -1.595 173.048 174.900 -0.428 0.000 1.309 235 G CA -0.376 44.090 45.100 -1.056 0.000 1.022 235 G HN 0.790 nan 8.290 nan 0.000 0.501 236 P HA 0.288 nan 4.420 nan 0.000 0.275 236 P C -1.257 175.788 177.300 -0.425 0.000 1.228 236 P CA -0.176 62.697 63.100 -0.378 0.000 0.786 236 P CB 0.799 32.418 31.700 -0.135 0.000 0.927 237 F N 0.844 120.823 119.950 0.048 0.000 2.404 237 F HA 0.189 4.728 4.527 0.019 0.000 0.354 237 F C 1.509 177.286 175.800 -0.037 0.000 1.122 237 F CA -0.352 57.672 58.000 0.040 0.000 1.080 237 F CB 0.402 39.449 39.000 0.079 0.000 1.131 237 F HN 0.176 nan 8.300 nan 0.000 0.471 238 D N 1.861 122.352 120.400 0.152 0.000 2.218 238 D HA -0.144 4.507 4.640 0.019 0.000 0.204 238 D C 1.660 177.966 176.300 0.010 0.000 0.976 238 D CA 1.262 55.299 54.000 0.061 0.000 0.853 238 D CB 0.004 40.843 40.800 0.064 0.000 0.939 238 D HN 0.626 nan 8.370 nan 0.000 0.481 239 E N 0.294 120.496 120.200 0.003 0.000 2.209 239 E HA -0.114 4.248 4.350 0.019 0.000 0.196 239 E C 2.121 178.553 176.600 -0.280 0.000 0.993 239 E CA 0.354 56.661 56.400 -0.154 0.000 0.819 239 E CB -0.090 29.431 29.700 -0.299 0.000 0.745 239 E HN 0.383 nan 8.360 nan 0.000 0.477 240 I N 0.743 121.136 120.570 -0.294 0.000 2.110 240 I HA -0.167 4.015 4.170 0.019 0.000 0.236 240 I C -0.800 175.214 176.117 -0.172 0.000 1.068 240 I CA 0.925 61.995 61.300 -0.383 0.000 1.333 240 I CB -1.141 36.557 38.000 -0.504 0.000 1.054 240 I HN 0.103 nan 8.210 nan 0.000 0.402 241 P HA -0.160 nan 4.420 nan 0.000 0.222 241 P C 1.262 178.551 177.300 -0.019 0.000 1.147 241 P CA 1.398 64.483 63.100 -0.024 0.000 0.790 241 P CB -0.111 31.587 31.700 -0.003 0.000 0.780 242 Q N -0.603 119.172 119.800 -0.041 0.000 2.311 242 Q HA 0.108 4.460 4.340 0.019 0.000 0.203 242 Q C 1.031 177.009 176.000 -0.037 0.000 0.954 242 Q CA 0.304 56.089 55.803 -0.029 0.000 0.885 242 Q CB -0.261 28.460 28.738 -0.029 0.000 0.963 242 Q HN 0.174 nan 8.270 nan 0.000 0.471 243 A N 0.820 123.597 122.820 -0.072 0.000 2.304 243 A HA 0.048 4.379 4.320 0.019 0.000 0.271 243 A C 0.229 177.807 177.584 -0.010 0.000 1.091 243 A CA -0.400 51.595 52.037 -0.071 0.000 0.812 243 A CB 0.430 19.354 19.000 -0.126 0.000 1.056 243 A HN 0.115 nan 8.150 nan 0.000 0.489 244 D N 0.035 120.425 120.400 -0.017 0.000 2.213 244 D HA 0.088 4.740 4.640 0.019 0.000 0.205 244 D C 0.156 176.500 176.300 0.074 0.000 0.961 244 D CA 1.429 55.459 54.000 0.051 0.000 0.853 244 D CB 0.182 40.965 40.800 -0.029 0.000 0.967 244 D HN 0.499 nan 8.370 nan 0.000 0.496 245 I N 0.147 120.708 120.570 -0.015 0.000 2.619 245 I HA 0.252 4.433 4.170 0.019 0.000 0.292 245 I C -1.323 174.835 176.117 0.068 0.000 1.100 245 I CA -1.045 60.267 61.300 0.019 0.000 1.043 245 I CB 2.773 40.724 38.000 -0.082 0.000 1.239 245 I HN -0.264 nan 8.210 nan 0.000 0.420 246 F N 7.574 127.479 119.950 -0.076 0.000 2.477 246 F HA 0.667 5.206 4.527 0.021 0.000 0.335 246 F C -1.283 174.474 175.800 -0.072 0.000 1.130 246 F CA -1.279 56.664 58.000 -0.094 0.000 0.948 246 F CB 1.044 40.007 39.000 -0.061 0.000 1.154 246 F HN 0.177 nan 8.300 nan 0.000 0.439 247 I N 5.432 125.791 120.570 -0.351 0.000 2.389 247 I HA 0.274 4.455 4.170 0.019 0.000 0.288 247 I C -0.802 174.962 176.117 -0.588 0.000 0.999 247 I CA -0.804 60.214 61.300 -0.470 0.000 1.129 247 I CB 1.723 39.576 38.000 -0.246 0.000 1.288 247 I HN 0.541 nan 8.210 nan 0.000 0.444 248 N N 4.993 123.303 118.700 -0.650 0.000 2.425 248 N HA 0.314 5.065 4.740 0.019 0.000 0.268 248 N C -0.417 175.033 175.510 -0.100 0.000 0.991 248 N CA -0.389 52.465 53.050 -0.328 0.000 0.931 248 N CB 1.198 39.545 38.487 -0.233 0.000 1.130 248 N HN 0.621 nan 8.380 nan 0.000 0.493 249 C N 3.552 122.854 119.300 0.004 0.000 2.863 249 C HA 0.497 4.968 4.460 0.019 0.000 0.284 249 C C -0.214 174.834 174.990 0.096 0.000 1.426 249 C CA -0.480 58.554 59.018 0.027 0.000 1.782 249 C CB -1.828 25.912 27.740 -0.001 0.000 2.554 249 C HN 0.686 nan 8.230 nan 0.000 0.566 250 I N -0.333 120.327 120.570 0.150 0.000 2.607 250 I HA 0.408 4.589 4.170 0.019 0.000 0.290 250 I C -1.181 175.071 176.117 0.224 0.000 1.129 250 I CA -1.010 60.403 61.300 0.189 0.000 1.042 250 I CB 1.025 39.142 38.000 0.194 0.000 1.242 250 I HN 0.207 nan 8.210 nan 0.000 0.421 251 Y N 7.600 127.961 120.300 0.101 0.000 2.404 251 Y HA 0.673 5.235 4.550 0.021 0.000 0.344 251 Y C -1.479 174.476 175.900 0.091 0.000 0.995 251 Y CA -0.140 58.011 58.100 0.085 0.000 1.201 251 Y CB 0.870 39.370 38.460 0.066 0.000 1.151 251 Y HN 0.616 nan 8.280 nan 0.000 0.517 252 L N 5.323 126.299 121.223 -0.413 0.000 2.385 252 L HA 0.398 4.749 4.340 0.019 0.000 0.273 252 L C 0.236 176.800 176.870 -0.510 0.000 0.990 252 L CA 0.113 54.766 54.840 -0.311 0.000 0.821 252 L CB 2.145 44.147 42.059 -0.095 0.000 1.279 252 L HN 0.752 nan 8.230 nan 0.000 0.412 253 S N 0.953 116.463 115.700 -0.316 0.000 2.787 253 S HA 0.339 4.820 4.470 0.019 0.000 0.255 253 S C 0.380 175.013 174.600 0.056 0.000 1.051 253 S CA -0.473 57.620 58.200 -0.177 0.000 1.124 253 S CB 0.132 63.270 63.200 -0.104 0.000 1.104 253 S HN 0.441 nan 8.310 nan 0.000 0.623 254 K N 2.583 122.971 120.400 -0.020 0.000 2.144 254 K HA 0.384 4.715 4.320 0.019 0.000 0.270 254 K C -2.963 173.494 176.600 -0.239 0.000 1.005 254 K CA -2.113 54.124 56.287 -0.083 0.000 0.932 254 K CB 0.533 33.004 32.500 -0.049 0.000 1.021 254 K HN 0.060 nan 8.250 nan 0.000 0.462 255 P HA 0.074 nan 4.420 nan 0.000 0.268 255 P C -0.739 176.425 177.300 -0.226 0.000 1.485 255 P CA 0.058 62.816 63.100 -0.570 0.000 1.102 255 P CB -0.245 30.985 31.700 -0.783 0.000 1.501 256 I N -0.972 119.519 120.570 -0.131 0.000 3.133 256 I HA 0.863 5.045 4.170 0.019 0.000 0.311 256 I C -0.168 175.924 176.117 -0.042 0.000 1.072 256 I CA -1.967 59.301 61.300 -0.054 0.000 1.015 256 I CB 1.648 39.653 38.000 0.008 0.000 1.233 256 I HN 0.038 nan 8.210 nan 0.000 0.473 257 A N 2.626 125.437 122.820 -0.015 0.000 2.498 257 A HA 0.488 4.819 4.320 0.019 0.000 0.239 257 A C -2.228 175.346 177.584 -0.017 0.000 1.068 257 A CA -0.923 51.098 52.037 -0.027 0.000 0.766 257 A CB -0.914 18.061 19.000 -0.042 0.000 1.003 257 A HN 0.660 nan 8.150 nan 0.000 0.497 258 P HA 0.156 nan 4.420 nan 0.000 0.274 258 P C 0.251 177.603 177.300 0.087 0.000 1.231 258 P CA -0.280 62.796 63.100 -0.040 0.000 0.790 258 P CB 0.384 32.061 31.700 -0.038 0.000 0.951 259 F N -0.497 119.476 119.950 0.038 0.000 2.186 259 F HA 0.020 4.558 4.527 0.019 0.000 0.299 259 F C 1.839 177.630 175.800 -0.015 0.000 1.090 259 F CA 1.111 59.169 58.000 0.096 0.000 1.307 259 F CB -0.848 38.336 39.000 0.305 0.000 1.019 259 F HN 0.288 nan 8.300 nan 0.000 0.489 260 T N -1.050 113.624 114.554 0.199 0.000 2.731 260 T HA 0.543 4.904 4.350 0.019 0.000 0.300 260 T C -1.614 173.124 174.700 0.063 0.000 1.283 260 T CA -0.652 61.500 62.100 0.088 0.000 1.005 260 T CB 1.541 70.457 68.868 0.080 0.000 1.420 260 T HN 0.240 nan 8.240 nan 0.000 0.503 261 N N 0.289 119.014 118.700 0.042 0.000 3.020 261 N HA 0.332 5.084 4.740 0.019 0.000 0.248 261 N C 0.638 176.168 175.510 0.033 0.000 1.480 261 N CA -0.776 52.293 53.050 0.032 0.000 0.874 261 N CB 0.111 38.603 38.487 0.009 0.000 1.433 261 N HN 0.363 nan 8.380 nan 0.000 0.530 262 M N -0.301 119.316 119.600 0.029 0.000 2.149 262 M HA -0.061 4.430 4.480 0.019 0.000 0.261 262 M C 1.626 177.939 176.300 0.022 0.000 1.064 262 M CA 1.495 56.813 55.300 0.030 0.000 1.102 262 M CB -1.245 31.370 32.600 0.026 0.000 1.369 262 M HN 0.843 nan 8.290 nan 0.000 0.408 263 E N 0.793 121.001 120.200 0.014 0.000 2.058 263 E HA -0.220 4.141 4.350 0.019 0.000 0.194 263 E C 1.785 178.392 176.600 0.012 0.000 0.997 263 E CA 1.310 57.716 56.400 0.010 0.000 0.801 263 E CB 0.126 29.829 29.700 0.004 0.000 0.746 263 E HN 0.287 nan 8.360 nan 0.000 0.450 264 K N 0.358 120.764 120.400 0.011 0.000 2.148 264 K HA -0.057 4.274 4.320 0.019 0.000 0.204 264 K C 2.307 178.918 176.600 0.019 0.000 1.050 264 K CA 0.586 56.880 56.287 0.011 0.000 0.942 264 K CB -0.353 32.151 32.500 0.006 0.000 0.724 264 K HN 0.286 nan 8.250 nan 0.000 0.446 265 L N 0.978 122.217 121.223 0.027 0.000 2.313 265 L HA -0.035 4.316 4.340 0.019 0.000 0.214 265 L C 0.337 177.226 176.870 0.032 0.000 1.119 265 L CA 0.227 55.088 54.840 0.035 0.000 0.809 265 L CB -0.231 41.858 42.059 0.050 0.000 0.933 265 L HN 0.010 nan 8.230 nan 0.000 0.449 266 N N 2.319 121.034 118.700 0.026 0.000 2.895 266 N HA 0.062 4.814 4.740 0.019 0.000 0.277 266 N C -0.714 174.808 175.510 0.019 0.000 1.185 266 N CA 0.296 53.360 53.050 0.023 0.000 1.106 266 N CB -0.289 38.210 38.487 0.020 0.000 1.422 266 N HN 0.160 nan 8.380 nan 0.000 0.521 267 N N 1.106 119.818 118.700 0.021 0.000 2.503 267 N HA 0.246 4.997 4.740 0.019 0.000 0.287 267 N C -2.349 173.173 175.510 0.020 0.000 1.096 267 N CA -1.570 51.492 53.050 0.019 0.000 0.936 267 N CB 2.214 40.711 38.487 0.018 0.000 1.570 267 N HN -0.012 nan 8.380 nan 0.000 0.504 268 P HA 0.002 nan 4.420 nan 0.000 0.230 268 P C -0.069 177.243 177.300 0.020 0.000 1.158 268 P CA 1.041 64.151 63.100 0.018 0.000 0.769 268 P CB 0.301 32.010 31.700 0.014 0.000 0.807 269 N N -0.712 118.000 118.700 0.020 0.000 2.336 269 N HA 0.020 4.771 4.740 0.019 0.000 0.189 269 N C 0.907 176.432 175.510 0.025 0.000 1.113 269 N CA -0.385 52.677 53.050 0.021 0.000 0.858 269 N CB -0.139 38.359 38.487 0.018 0.000 0.970 269 N HN 0.083 nan 8.380 nan 0.000 0.471 270 R N 1.616 122.132 120.500 0.027 0.000 2.585 270 R HA 0.057 4.409 4.340 0.019 0.000 0.275 270 R C 0.574 176.900 176.300 0.043 0.000 1.018 270 R CA 0.292 56.412 56.100 0.032 0.000 1.072 270 R CB 0.521 30.841 30.300 0.034 0.000 0.953 270 R HN 0.159 nan 8.270 nan 0.000 0.419 271 R N 2.816 123.344 120.500 0.047 0.000 2.189 271 R HA 0.057 4.408 4.340 0.019 0.000 0.203 271 R C 0.313 176.672 176.300 0.099 0.000 1.012 271 R CA -0.152 55.990 56.100 0.070 0.000 1.015 271 R CB 0.004 30.340 30.300 0.061 0.000 0.938 271 R HN 0.436 nan 8.270 nan 0.000 0.472 272 L N 1.884 123.155 121.223 0.080 0.000 2.499 272 L HA -0.023 4.329 4.340 0.019 0.000 0.273 272 L C 0.712 177.660 176.870 0.128 0.000 1.195 272 L CA 0.632 55.534 54.840 0.103 0.000 0.882 272 L CB 0.641 42.747 42.059 0.079 0.000 1.133 272 L HN -0.034 nan 8.230 nan 0.000 0.483 273 R N 2.217 122.824 120.500 0.179 0.000 2.342 273 R HA 0.329 4.680 4.340 0.019 0.000 0.204 273 R C -0.231 176.162 176.300 0.154 0.000 0.882 273 R CA 0.231 56.435 56.100 0.173 0.000 1.041 273 R CB 0.084 30.528 30.300 0.240 0.000 1.188 273 R HN 0.652 nan 8.270 nan 0.000 0.598 274 T N 0.939 115.593 114.554 0.166 0.000 3.071 274 T HA 0.439 4.801 4.350 0.019 0.000 0.311 274 T C -1.085 173.669 174.700 0.091 0.000 1.042 274 T CA -0.415 61.756 62.100 0.119 0.000 1.028 274 T CB 2.897 71.854 68.868 0.149 0.000 1.068 274 T HN -0.285 nan 8.240 nan 0.000 0.451 275 V N 3.597 123.538 119.914 0.046 0.000 2.448 275 V HA 0.534 4.665 4.120 0.019 0.000 0.295 275 V C -0.391 175.628 176.094 -0.126 0.000 1.025 275 V CA -0.722 61.578 62.300 -0.000 0.000 0.859 275 V CB 1.892 33.768 31.823 0.089 0.000 0.988 275 V HN 0.744 nan 8.190 nan 0.000 0.431 276 V N 3.633 123.415 119.914 -0.219 0.000 2.313 276 V HA 0.355 4.486 4.120 0.019 0.000 0.278 276 V C -0.303 175.619 176.094 -0.286 0.000 1.017 276 V CA -0.482 61.684 62.300 -0.224 0.000 0.823 276 V CB 1.585 33.296 31.823 -0.186 0.000 1.010 276 V HN 0.869 nan 8.190 nan 0.000 0.443 277 D N 4.307 124.560 120.400 -0.246 0.000 2.479 277 D HA 0.242 4.893 4.640 0.019 0.000 0.218 277 D C 0.944 177.181 176.300 -0.105 0.000 1.131 277 D CA -0.080 53.816 54.000 -0.173 0.000 0.916 277 D CB 1.594 42.333 40.800 -0.101 0.000 1.022 277 D HN 0.228 nan 8.370 nan 0.000 0.515 278 V N 2.595 122.454 119.914 -0.092 0.000 2.332 278 V HA -0.207 3.925 4.120 0.019 0.000 0.248 278 V C 1.989 178.081 176.094 -0.002 0.000 1.055 278 V CA 2.158 64.425 62.300 -0.055 0.000 1.038 278 V CB -0.457 31.337 31.823 -0.048 0.000 0.651 278 V HN 0.649 nan 8.190 nan 0.000 0.450 279 S N 0.046 115.780 115.700 0.058 0.000 2.679 279 S HA 0.491 4.973 4.470 0.019 0.000 0.233 279 S C 0.779 175.493 174.600 0.190 0.000 0.951 279 S CA 0.119 58.394 58.200 0.125 0.000 0.973 279 S CB -0.289 63.041 63.200 0.218 0.000 0.778 279 S HN 0.514 nan 8.310 nan 0.000 0.477 280 A N 1.962 124.860 122.820 0.130 0.000 2.587 280 A HA 0.329 4.661 4.320 0.019 0.000 0.235 280 A C 0.261 177.951 177.584 0.178 0.000 1.044 280 A CA 0.207 52.363 52.037 0.198 0.000 0.754 280 A CB -0.040 19.028 19.000 0.113 0.000 0.968 280 A HN 0.443 nan 8.150 nan 0.000 0.509 281 D N 1.586 122.131 120.400 0.240 0.000 2.470 281 D HA 0.201 4.852 4.640 0.019 0.000 0.233 281 D C 1.084 177.472 176.300 0.147 0.000 1.372 281 D CA 0.296 54.391 54.000 0.159 0.000 0.994 281 D CB 0.816 41.703 40.800 0.145 0.000 1.377 281 D HN 0.511 nan 8.370 nan 0.000 0.586 282 T N -0.442 114.176 114.554 0.106 0.000 3.025 282 T HA -0.138 4.224 4.350 0.019 0.000 0.270 282 T C 1.492 176.199 174.700 0.012 0.000 1.126 282 T CA 1.577 63.706 62.100 0.050 0.000 1.105 282 T CB -0.386 68.514 68.868 0.053 0.000 0.884 282 T HN 0.387 nan 8.240 nan 0.000 0.522 283 T N -0.838 113.734 114.554 0.030 0.000 3.169 283 T HA 0.139 4.500 4.350 0.019 0.000 0.250 283 T C 0.689 175.407 174.700 0.031 0.000 1.111 283 T CA -0.609 61.499 62.100 0.014 0.000 1.010 283 T CB -0.600 68.274 68.868 0.010 0.000 0.984 283 T HN 0.261 nan 8.240 nan 0.000 0.537 284 N N 3.683 122.424 118.700 0.069 0.000 2.411 284 N HA 0.065 4.816 4.740 0.019 0.000 0.265 284 N C -1.011 174.455 175.510 -0.073 0.000 1.266 284 N CA -1.575 51.516 53.050 0.069 0.000 0.889 284 N CB 1.431 39.956 38.487 0.064 0.000 1.069 284 N HN 0.188 nan 8.380 nan 0.000 0.476 285 P HA -0.061 nan 4.420 nan 0.000 0.223 285 P C -0.731 176.156 177.300 -0.688 0.000 1.151 285 P CA 1.279 64.153 63.100 -0.376 0.000 0.787 285 P CB 0.175 31.653 31.700 -0.369 0.000 0.788 286 H N -0.859 118.164 119.070 -0.079 0.000 2.538 286 H HA 0.253 4.821 4.556 0.019 0.000 0.239 286 H C -0.313 174.915 175.328 -0.166 0.000 1.401 286 H CA -0.747 55.235 56.048 -0.109 0.000 1.499 286 H CB -0.354 29.350 29.762 -0.096 0.000 1.624 286 H HN -0.084 nan 8.280 nan 0.000 0.524 287 N N 3.326 121.965 118.700 -0.102 0.000 2.405 287 N HA 0.052 4.803 4.740 0.019 0.000 0.260 287 N C -1.637 173.770 175.510 -0.172 0.000 1.152 287 N CA -1.966 50.990 53.050 -0.156 0.000 0.948 287 N CB 1.085 39.459 38.487 -0.189 0.000 1.111 287 N HN 0.252 nan 8.380 nan 0.000 0.485 288 P HA 0.086 nan 4.420 nan 0.000 0.245 288 P C -0.291 176.837 177.300 -0.286 0.000 1.212 288 P CA 0.685 63.539 63.100 -0.410 0.000 0.774 288 P CB 0.106 31.274 31.700 -0.888 0.000 0.999 289 I N 2.364 122.876 120.570 -0.097 0.000 2.833 289 I HA 0.221 4.402 4.170 0.019 0.000 0.286 289 I C -2.308 173.833 176.117 0.040 0.000 1.287 289 I CA -2.188 59.173 61.300 0.102 0.000 1.046 289 I CB 1.721 39.902 38.000 0.302 0.000 1.612 289 I HN -0.254 nan 8.210 nan 0.000 0.585 290 P HA 0.178 nan 4.420 nan 0.000 0.225 290 P C 0.548 177.830 177.300 -0.031 0.000 1.813 290 P CA 0.294 63.340 63.100 -0.089 0.000 1.013 290 P CB -0.249 31.409 31.700 -0.071 0.000 1.961 291 I N -1.142 119.439 120.570 0.019 0.000 4.390 291 I HA 0.363 4.544 4.170 0.019 0.000 0.334 291 I C -0.834 175.400 176.117 0.195 0.000 1.379 291 I CA -0.842 60.527 61.300 0.115 0.000 1.197 291 I CB 0.352 38.455 38.000 0.172 0.000 1.396 291 I HN -0.075 nan 8.210 nan 0.000 0.511 292 Y N -1.131 119.182 120.300 0.023 0.000 2.581 292 Y HA 0.696 5.257 4.550 0.019 0.000 0.337 292 Y C 0.222 176.128 175.900 0.010 0.000 1.108 292 Y CA -0.216 57.894 58.100 0.017 0.000 1.033 292 Y CB 1.087 39.558 38.460 0.018 0.000 1.318 292 Y HN 0.024 nan 8.280 nan 0.000 0.459 293 T N -1.732 112.867 114.554 0.075 0.000 3.016 293 T HA 0.311 4.672 4.350 0.019 0.000 0.271 293 T C -0.340 174.429 174.700 0.115 0.000 0.968 293 T CA 0.068 62.168 62.100 -0.000 0.000 0.891 293 T CB 0.028 68.890 68.868 -0.011 0.000 1.149 293 T HN 0.415 nan 8.240 nan 0.000 0.524 294 V N 2.439 122.482 119.914 0.215 0.000 2.439 294 V HA 0.744 4.875 4.120 0.019 0.000 0.282 294 V C 0.401 176.606 176.094 0.185 0.000 1.039 294 V CA -1.017 61.374 62.300 0.152 0.000 0.913 294 V CB 1.024 32.906 31.823 0.097 0.000 0.983 294 V HN 0.613 nan 8.190 nan 0.000 0.460 295 A N 4.061 126.951 122.820 0.116 0.000 2.316 295 A HA 0.583 4.914 4.320 0.019 0.000 0.311 295 A C 0.698 178.299 177.584 0.029 0.000 1.339 295 A CA -0.279 51.803 52.037 0.074 0.000 0.960 295 A CB -0.105 18.936 19.000 0.068 0.000 1.152 295 A HN 0.958 nan 8.150 nan 0.000 0.547 296 T N -0.090 114.455 114.554 -0.016 0.000 2.766 296 T HA 0.564 4.926 4.350 0.019 0.000 0.295 296 T C 0.393 175.095 174.700 0.004 0.000 1.024 296 T CA 0.187 62.278 62.100 -0.014 0.000 1.018 296 T CB 0.913 69.753 68.868 -0.047 0.000 1.002 296 T HN 1.667 nan 8.240 nan 0.000 0.532 297 V N -1.932 118.013 119.914 0.051 0.000 3.159 297 V HA 0.520 4.651 4.120 0.019 0.000 0.308 297 V C 0.643 176.879 176.094 0.238 0.000 1.190 297 V CA -1.154 61.236 62.300 0.150 0.000 1.037 297 V CB 1.088 32.997 31.823 0.144 0.000 1.060 297 V HN 0.685 nan 8.190 nan 0.000 0.437 298 F N 2.002 122.078 119.950 0.210 0.000 2.154 298 F HA -0.135 4.400 4.527 0.013 0.000 0.301 298 F C 2.534 178.346 175.800 0.019 0.000 1.087 298 F CA 2.360 60.409 58.000 0.082 0.000 1.274 298 F CB -0.836 38.233 39.000 0.115 0.000 1.009 298 F HN 0.924 nan 8.300 nan 0.000 0.485 299 N N 0.320 119.149 118.700 0.215 0.000 2.494 299 N HA -0.156 4.595 4.740 0.019 0.000 0.182 299 N C 0.419 175.956 175.510 0.046 0.000 1.076 299 N CA 0.853 53.962 53.050 0.098 0.000 0.908 299 N CB -0.013 38.513 38.487 0.065 0.000 0.967 299 N HN 0.304 nan 8.380 nan 0.000 0.449 300 K N 0.749 121.180 120.400 0.052 0.000 2.865 300 K HA 0.272 4.603 4.320 0.019 0.000 0.215 300 K C -2.285 174.318 176.600 0.005 0.000 1.120 300 K CA -1.307 54.985 56.287 0.008 0.000 1.037 300 K CB 1.597 34.101 32.500 0.006 0.000 1.233 300 K HN -0.123 nan 8.250 nan 0.000 0.577 301 P HA -0.053 nan 4.420 nan 0.000 0.231 301 P C 0.242 177.510 177.300 -0.053 0.000 1.168 301 P CA 0.684 63.779 63.100 -0.010 0.000 0.779 301 P CB 0.249 31.934 31.700 -0.025 0.000 0.844 302 T N -3.124 111.388 114.554 -0.070 0.000 2.924 302 T HA 0.601 4.962 4.350 0.019 0.000 0.291 302 T C -0.893 173.778 174.700 -0.047 0.000 1.045 302 T CA -0.951 61.106 62.100 -0.072 0.000 1.015 302 T CB 2.138 70.955 68.868 -0.085 0.000 1.103 302 T HN -0.157 nan 8.240 nan 0.000 0.496 303 V N 2.833 122.724 119.914 -0.038 0.000 2.709 303 V HA 0.635 4.766 4.120 0.019 0.000 0.308 303 V C -0.673 175.427 176.094 0.011 0.000 1.062 303 V CA -1.234 61.062 62.300 -0.006 0.000 0.901 303 V CB 1.675 33.505 31.823 0.011 0.000 1.003 303 V HN 1.097 nan 8.190 nan 0.000 0.425 304 L N 6.898 128.135 121.223 0.023 0.000 2.499 304 L HA 0.342 4.693 4.340 0.019 0.000 0.273 304 L C -0.204 176.698 176.870 0.052 0.000 1.195 304 L CA 0.769 55.630 54.840 0.035 0.000 0.882 304 L CB 1.126 43.205 42.059 0.033 0.000 1.133 304 L HN 0.527 nan 8.230 nan 0.000 0.483 305 V N 8.001 127.951 119.914 0.059 0.000 2.408 305 V HA 0.277 4.409 4.120 0.019 0.000 0.267 305 V C -1.755 174.374 176.094 0.058 0.000 1.047 305 V CA -1.135 61.209 62.300 0.073 0.000 0.937 305 V CB 0.873 32.748 31.823 0.086 0.000 0.999 305 V HN 0.770 nan 8.190 nan 0.000 0.472 306 P HA 0.119 nan 4.420 nan 0.000 0.237 306 P C 0.305 177.627 177.300 0.037 0.000 1.788 306 P CA -0.113 63.011 63.100 0.040 0.000 1.061 306 P CB -0.361 31.361 31.700 0.035 0.000 1.967 307 T N -1.321 113.256 114.554 0.038 0.000 2.899 307 T HA 0.227 4.588 4.350 0.019 0.000 0.295 307 T C 1.343 176.060 174.700 0.028 0.000 1.033 307 T CA -0.072 62.049 62.100 0.035 0.000 1.084 307 T CB 0.506 69.397 68.868 0.039 0.000 0.979 307 T HN 0.262 nan 8.240 nan 0.000 0.532 308 T N -2.030 112.539 114.554 0.024 0.000 3.040 308 T HA 0.575 4.936 4.350 0.019 0.000 0.250 308 T C 0.465 175.176 174.700 0.019 0.000 1.058 308 T CA -0.043 62.068 62.100 0.020 0.000 0.988 308 T CB 0.054 68.932 68.868 0.017 0.000 0.993 308 T HN 1.140 nan 8.240 nan 0.000 0.519 309 A N -0.311 122.522 122.820 0.021 0.000 2.594 309 A HA 0.833 5.164 4.320 0.019 0.000 0.295 309 A C 0.252 177.850 177.584 0.024 0.000 1.071 309 A CA -0.267 51.782 52.037 0.020 0.000 0.685 309 A CB 0.940 19.951 19.000 0.017 0.000 1.285 309 A HN 1.476 nan 8.150 nan 0.000 0.405 310 G N 0.579 109.393 108.800 0.023 0.000 2.712 310 G HA2 0.204 4.175 3.960 0.019 0.000 0.683 310 G HA3 0.204 4.175 3.960 0.019 0.000 0.683 310 G C -2.723 172.194 174.900 0.028 0.000 1.320 310 G CA -0.284 44.832 45.100 0.027 0.000 0.847 310 G HN 1.068 nan 8.290 nan 0.000 0.553 311 P HA 0.312 nan 4.420 nan 0.000 0.274 311 P C -0.096 177.226 177.300 0.036 0.000 1.256 311 P CA -0.492 62.626 63.100 0.029 0.000 0.795 311 P CB 0.639 32.357 31.700 0.030 0.000 1.038 312 K N 0.740 121.160 120.400 0.032 0.000 2.491 312 K HA 0.043 4.374 4.320 0.019 0.000 0.279 312 K C -0.584 176.048 176.600 0.052 0.000 1.026 312 K CA -0.049 56.261 56.287 0.040 0.000 1.070 312 K CB -0.257 32.266 32.500 0.039 0.000 0.887 312 K HN 0.298 nan 8.250 nan 0.000 0.481 313 L N 3.249 124.505 121.223 0.056 0.000 2.362 313 L HA 0.419 4.770 4.340 0.019 0.000 0.275 313 L C -1.230 175.675 176.870 0.059 0.000 0.998 313 L CA 0.127 55.007 54.840 0.067 0.000 0.820 313 L CB 2.142 44.244 42.059 0.073 0.000 1.270 313 L HN 0.572 nan 8.230 nan 0.000 0.415 314 S N 2.843 118.575 115.700 0.055 0.000 2.568 314 S HA 0.806 5.287 4.470 0.019 0.000 0.293 314 S C -1.059 173.546 174.600 0.008 0.000 1.089 314 S CA -0.595 57.622 58.200 0.028 0.000 0.945 314 S CB 2.161 65.369 63.200 0.013 0.000 1.077 314 S HN 0.440 nan 8.310 nan 0.000 0.485 315 V N 2.507 122.402 119.914 -0.033 0.000 2.581 315 V HA 0.527 4.659 4.120 0.019 0.000 0.303 315 V C -0.694 175.304 176.094 -0.159 0.000 1.041 315 V CA -0.597 61.632 62.300 -0.117 0.000 0.907 315 V CB 1.557 33.263 31.823 -0.195 0.000 0.994 315 V HN 0.744 nan 8.190 nan 0.000 0.442 316 I N 3.990 124.446 120.570 -0.190 0.000 2.362 316 I HA 0.379 4.560 4.170 0.019 0.000 0.289 316 I C 0.205 176.163 176.117 -0.265 0.000 0.994 316 I CA 0.016 61.207 61.300 -0.182 0.000 1.158 316 I CB 1.912 39.835 38.000 -0.128 0.000 1.315 316 I HN 0.702 nan 8.210 nan 0.000 0.451 317 S N 5.964 121.506 115.700 -0.263 0.000 2.740 317 S HA 0.461 4.943 4.470 0.019 0.000 0.244 317 S C -0.200 174.305 174.600 -0.159 0.000 1.101 317 S CA -0.570 57.459 58.200 -0.284 0.000 1.123 317 S CB -0.435 62.487 63.200 -0.463 0.000 1.012 317 S HN 0.429 nan 8.310 nan 0.000 0.491 318 I N 3.204 123.664 120.570 -0.183 0.000 2.471 318 I HA 0.143 4.324 4.170 0.019 0.000 0.286 318 I C 0.975 176.934 176.117 -0.264 0.000 1.079 318 I CA -0.295 60.828 61.300 -0.296 0.000 1.398 318 I CB 0.815 38.590 38.000 -0.375 0.000 1.403 318 I HN 0.368 nan 8.210 nan 0.000 0.530 319 D N 5.053 125.326 120.400 -0.212 0.000 2.339 319 D HA -0.113 4.538 4.640 0.019 0.000 0.217 319 D C 0.835 177.077 176.300 -0.096 0.000 1.050 319 D CA 0.434 54.378 54.000 -0.094 0.000 0.856 319 D CB 0.056 40.844 40.800 -0.021 0.000 0.922 319 D HN 0.658 nan 8.370 nan 0.000 0.518 320 H N -0.349 118.585 119.070 -0.227 0.000 2.505 320 H HA 0.321 4.893 4.556 0.027 0.000 0.260 320 H C 1.289 176.497 175.328 -0.200 0.000 1.168 320 H CA -0.477 55.389 56.048 -0.303 0.000 0.945 320 H CB -0.565 28.920 29.762 -0.461 0.000 1.800 320 H HN 0.018 nan 8.280 nan 0.000 0.586 321 L N 0.737 121.887 121.223 -0.122 0.000 2.079 321 L HA -0.072 4.279 4.340 0.019 0.000 0.210 321 L C -0.548 176.419 176.870 0.162 0.000 1.081 321 L CA 1.232 56.114 54.840 0.071 0.000 0.752 321 L CB -1.277 40.805 42.059 0.038 0.000 0.896 321 L HN 0.265 nan 8.230 nan 0.000 0.433 322 P HA -0.115 nan 4.420 nan 0.000 0.219 322 P C 1.504 178.838 177.300 0.057 0.000 1.146 322 P CA 1.137 64.286 63.100 0.083 0.000 0.808 322 P CB 0.037 31.705 31.700 -0.054 0.000 0.779 323 S N -0.829 114.919 115.700 0.079 0.000 2.500 323 S HA -0.092 4.389 4.470 0.019 0.000 0.239 323 S C 1.596 176.407 174.600 0.353 0.000 0.989 323 S CA 0.439 58.739 58.200 0.167 0.000 0.951 323 S CB -0.883 62.384 63.200 0.112 0.000 0.759 323 S HN 0.087 nan 8.310 nan 0.000 0.523 324 L N 0.730 122.181 121.223 0.380 0.000 2.141 324 L HA 0.181 4.533 4.340 0.019 0.000 0.209 324 L C 0.474 177.408 176.870 0.106 0.000 1.094 324 L CA 1.666 56.597 54.840 0.153 0.000 0.763 324 L CB -0.064 42.038 42.059 0.072 0.000 0.908 324 L HN 0.259 nan 8.230 nan 0.000 0.437 325 L N 0.966 122.221 121.223 0.053 0.000 2.529 325 L HA 0.277 4.628 4.340 0.019 0.000 0.246 325 L C -1.577 175.205 176.870 -0.148 0.000 1.394 325 L CA -0.928 53.865 54.840 -0.078 0.000 0.906 325 L CB 1.042 42.976 42.059 -0.209 0.000 1.170 325 L HN -0.050 nan 8.230 nan 0.000 0.501 326 P HA -0.174 nan 4.420 nan 0.000 0.220 326 P C 1.401 178.628 177.300 -0.121 0.000 1.148 326 P CA 1.079 64.128 63.100 -0.085 0.000 0.803 326 P CB 0.332 31.987 31.700 -0.074 0.000 0.782 327 R N 0.782 121.140 120.500 -0.236 0.000 2.061 327 R HA -0.134 4.218 4.340 0.019 0.000 0.230 327 R C 2.207 178.463 176.300 -0.072 0.000 1.140 327 R CA 1.689 57.620 56.100 -0.283 0.000 0.940 327 R CB -0.435 29.651 30.300 -0.357 0.000 0.839 327 R HN -0.026 nan 8.270 nan 0.000 0.429 328 E N 0.458 120.494 120.200 -0.274 0.000 2.110 328 E HA -0.129 4.232 4.350 0.019 0.000 0.193 328 E C 1.826 178.166 176.600 -0.433 0.000 0.988 328 E CA 1.440 57.573 56.400 -0.446 0.000 0.804 328 E CB -0.248 28.876 29.700 -0.961 0.000 0.745 328 E HN 0.498 nan 8.360 nan 0.000 0.458 329 A N 0.451 123.021 122.820 -0.417 0.000 1.892 329 A HA -0.254 4.077 4.320 0.019 0.000 0.218 329 A C 2.346 180.206 177.584 0.460 0.000 1.188 329 A CA 2.094 54.191 52.037 0.100 0.000 0.631 329 A CB -0.733 18.363 19.000 0.160 0.000 0.822 329 A HN 0.216 nan 8.150 nan 0.000 0.447 330 S N -0.460 115.479 115.700 0.399 0.000 2.368 330 S HA -0.111 4.371 4.470 0.019 0.000 0.224 330 S C 1.931 176.833 174.600 0.503 0.000 1.029 330 S CA 1.191 59.713 58.200 0.537 0.000 0.988 330 S CB -0.287 63.281 63.200 0.613 0.000 0.838 330 S HN 0.588 nan 8.310 nan 0.000 0.462 331 E N 0.808 121.286 120.200 0.463 0.000 2.058 331 E HA -0.098 4.264 4.350 0.019 0.000 0.194 331 E C 1.773 178.711 176.600 0.564 0.000 0.997 331 E CA 0.996 57.692 56.400 0.492 0.000 0.801 331 E CB -0.421 29.526 29.700 0.410 0.000 0.746 331 E HN 0.443 nan 8.360 nan 0.000 0.450 332 F N 0.365 120.459 119.950 0.240 0.000 2.102 332 F HA -0.148 4.390 4.527 0.019 0.000 0.298 332 F C 2.294 178.176 175.800 0.136 0.000 1.105 332 F CA 0.701 58.809 58.000 0.179 0.000 1.239 332 F CB -0.967 38.183 39.000 0.250 0.000 0.991 332 F HN 0.010 nan 8.300 nan 0.000 0.474 333 F N -0.137 119.927 119.950 0.190 0.000 2.075 333 F HA -0.227 4.316 4.527 0.026 0.000 0.297 333 F C 2.736 178.525 175.800 -0.017 0.000 1.113 333 F CA 1.965 59.907 58.000 -0.098 0.000 1.218 333 F CB -0.877 37.898 39.000 -0.375 0.000 0.984 333 F HN -0.095 nan 8.300 nan 0.000 0.472 334 S N -1.190 114.586 115.700 0.127 0.000 2.383 334 S HA -0.204 4.278 4.470 0.019 0.000 0.227 334 S C 1.850 176.322 174.600 -0.212 0.000 1.026 334 S CA 1.447 59.616 58.200 -0.052 0.000 0.981 334 S CB -0.562 62.665 63.200 0.044 0.000 0.818 334 S HN 0.617 nan 8.310 nan 0.000 0.472 335 H N 0.829 119.842 119.070 -0.095 0.000 2.423 335 H HA 0.033 4.600 4.556 0.018 0.000 0.297 335 H C 1.778 176.986 175.328 -0.199 0.000 1.075 335 H CA 1.586 57.550 56.048 -0.140 0.000 1.342 335 H CB -0.075 29.605 29.762 -0.138 0.000 1.395 335 H HN 0.335 nan 8.280 nan 0.000 0.530 336 D N -0.154 120.157 120.400 -0.148 0.000 2.178 336 D HA -0.099 4.552 4.640 0.019 0.000 0.202 336 D C 1.937 178.070 176.300 -0.279 0.000 0.974 336 D CA 0.480 54.350 54.000 -0.217 0.000 0.841 336 D CB -0.076 40.585 40.800 -0.232 0.000 0.953 336 D HN 0.231 nan 8.370 nan 0.000 0.478 337 L N 0.371 121.367 121.223 -0.379 0.000 2.341 337 L HA 0.061 4.412 4.340 0.019 0.000 0.214 337 L C 1.846 178.592 176.870 -0.207 0.000 1.115 337 L CA 0.650 55.277 54.840 -0.355 0.000 0.820 337 L CB -0.371 41.390 42.059 -0.497 0.000 0.944 337 L HN -0.070 nan 8.230 nan 0.000 0.452 338 L N 0.788 121.890 121.223 -0.202 0.000 1.990 338 L HA -0.129 4.222 4.340 0.019 0.000 0.213 338 L C -0.534 176.270 176.870 -0.110 0.000 1.072 338 L CA 2.261 56.996 54.840 -0.174 0.000 0.755 338 L CB -1.800 40.133 42.059 -0.210 0.000 0.889 338 L HN 0.175 nan 8.230 nan 0.000 0.432 339 P HA -0.126 nan 4.420 nan 0.000 0.215 339 P C 1.861 179.150 177.300 -0.018 0.000 1.153 339 P CA 1.918 64.984 63.100 -0.057 0.000 0.853 339 P CB -0.053 31.603 31.700 -0.072 0.000 0.788 340 S N -0.509 115.158 115.700 -0.055 0.000 2.359 340 S HA -0.131 4.350 4.470 0.019 0.000 0.224 340 S C 1.872 176.685 174.600 0.355 0.000 1.035 340 S CA 1.155 59.341 58.200 -0.023 0.000 1.018 340 S CB -1.263 61.760 63.200 -0.295 0.000 0.876 340 S HN 0.114 nan 8.310 nan 0.000 0.448 341 L N 1.325 122.703 121.223 0.258 0.000 2.079 341 L HA -0.161 4.190 4.340 0.019 0.000 0.210 341 L C 2.445 179.430 176.870 0.192 0.000 1.081 341 L CA 1.324 56.298 54.840 0.222 0.000 0.752 341 L CB -0.629 41.408 42.059 -0.037 0.000 0.896 341 L HN 0.374 nan 8.230 nan 0.000 0.433 342 E N 0.025 120.293 120.200 0.114 0.000 2.338 342 E HA -0.145 4.217 4.350 0.019 0.000 0.197 342 E C 1.970 178.737 176.600 0.278 0.000 1.007 342 E CA 0.639 57.155 56.400 0.194 0.000 0.849 342 E CB 0.008 29.755 29.700 0.078 0.000 0.774 342 E HN 0.543 nan 8.360 nan 0.000 0.506 343 L N 0.508 121.905 121.223 0.291 0.000 2.591 343 L HA 0.024 4.375 4.340 0.019 0.000 0.228 343 L C 1.894 178.905 176.870 0.233 0.000 1.133 343 L CA -0.087 54.923 54.840 0.283 0.000 0.880 343 L CB -0.036 42.200 42.059 0.295 0.000 1.033 343 L HN 0.138 nan 8.230 nan 0.000 0.450 344 L N 0.454 121.756 121.223 0.132 0.000 2.079 344 L HA -0.153 4.198 4.340 0.019 0.000 0.210 344 L C -0.217 176.538 176.870 -0.192 0.000 1.081 344 L CA 1.355 56.038 54.840 -0.261 0.000 0.752 344 L CB -1.490 40.397 42.059 -0.287 0.000 0.896 344 L HN 0.252 nan 8.230 nan 0.000 0.433 345 P HA -0.193 nan 4.420 nan 0.000 0.219 345 P C 0.528 177.782 177.300 -0.077 0.000 1.146 345 P CA 1.206 64.215 63.100 -0.151 0.000 0.808 345 P CB -0.059 31.544 31.700 -0.163 0.000 0.779 346 Q N -0.706 119.080 119.800 -0.022 0.000 2.206 346 Q HA 0.199 4.551 4.340 0.019 0.000 0.265 346 Q C 1.369 177.399 176.000 0.050 0.000 0.866 346 Q CA -0.443 55.370 55.803 0.016 0.000 1.073 346 Q CB -0.141 28.621 28.738 0.039 0.000 1.165 346 Q HN 0.281 nan 8.270 nan 0.000 0.465 347 R N 0.561 121.052 120.500 -0.015 0.000 2.193 347 R HA -0.077 4.275 4.340 0.019 0.000 0.229 347 R C 0.877 177.232 176.300 0.092 0.000 1.110 347 R CA 1.045 57.146 56.100 0.002 0.000 0.988 347 R CB -0.192 29.890 30.300 -0.363 0.000 0.871 347 R HN -0.001 nan 8.270 nan 0.000 0.458 348 K N 0.700 121.136 120.400 0.061 0.000 2.283 348 K HA -0.050 4.281 4.320 0.019 0.000 0.202 348 K C 1.641 178.294 176.600 0.089 0.000 1.048 348 K CA 1.915 58.252 56.287 0.083 0.000 0.948 348 K CB 0.156 32.689 32.500 0.056 0.000 0.742 348 K HN 0.577 nan 8.250 nan 0.000 0.458 349 T N -3.994 110.611 114.554 0.086 0.000 2.954 349 T HA 0.354 4.716 4.350 0.019 0.000 0.252 349 T C 0.714 175.465 174.700 0.085 0.000 0.983 349 T CA -0.186 61.959 62.100 0.075 0.000 0.941 349 T CB 0.132 69.031 68.868 0.052 0.000 1.141 349 T HN -0.002 nan 8.240 nan 0.000 0.500 350 A N 3.462 126.354 122.820 0.120 0.000 2.522 350 A HA 0.461 4.792 4.320 0.019 0.000 0.256 350 A C -1.116 176.517 177.584 0.082 0.000 1.086 350 A CA -1.026 51.082 52.037 0.119 0.000 0.763 350 A CB 0.037 19.169 19.000 0.220 0.000 1.024 350 A HN 0.189 nan 8.150 nan 0.000 0.502 351 P HA -0.175 nan 4.420 nan 0.000 0.218 351 P C 1.661 178.924 177.300 -0.063 0.000 1.148 351 P CA 1.125 64.222 63.100 -0.004 0.000 0.822 351 P CB 0.112 31.802 31.700 -0.017 0.000 0.784 352 V N -1.670 118.132 119.914 -0.188 0.000 2.332 352 V HA -0.214 3.917 4.120 0.019 0.000 0.248 352 V C 1.651 177.491 176.094 -0.424 0.000 1.055 352 V CA 1.903 63.963 62.300 -0.400 0.000 1.038 352 V CB -0.960 30.466 31.823 -0.662 0.000 0.651 352 V HN 0.127 nan 8.190 nan 0.000 0.450 353 W N -0.969 120.308 121.300 -0.038 0.000 2.494 353 W HA 0.087 4.757 4.660 0.017 0.000 0.286 353 W C 2.367 178.929 176.519 0.072 0.000 1.218 353 W CA 0.968 58.270 57.345 -0.071 0.000 1.313 353 W CB -0.569 28.754 29.460 -0.230 0.000 1.105 353 W HN 0.007 nan 8.180 nan 0.000 0.561 354 V N 1.176 121.236 119.914 0.242 0.000 2.287 354 V HA -0.329 3.803 4.120 0.019 0.000 0.248 354 V C 2.325 178.515 176.094 0.160 0.000 1.053 354 V CA 1.888 64.303 62.300 0.191 0.000 1.027 354 V CB -0.857 31.039 31.823 0.122 0.000 0.646 354 V HN 0.170 nan 8.190 nan 0.000 0.447 355 R N -0.051 120.511 120.500 0.103 0.000 2.083 355 R HA -0.182 4.169 4.340 0.019 0.000 0.237 355 R C 2.450 178.834 176.300 0.139 0.000 1.137 355 R CA 1.646 57.795 56.100 0.082 0.000 0.951 355 R CB -0.642 29.679 30.300 0.034 0.000 0.851 355 R HN 0.555 nan 8.270 nan 0.000 0.434 356 A N 1.271 124.214 122.820 0.206 0.000 1.902 356 A HA -0.202 4.130 4.320 0.019 0.000 0.217 356 A C 2.068 179.866 177.584 0.356 0.000 1.181 356 A CA 1.429 53.660 52.037 0.323 0.000 0.623 356 A CB -0.383 18.895 19.000 0.463 0.000 0.818 356 A HN 0.223 nan 8.150 nan 0.000 0.443 357 K N -0.075 120.564 120.400 0.398 0.000 2.057 357 K HA -0.161 4.171 4.320 0.019 0.000 0.207 357 K C 2.023 178.765 176.600 0.236 0.000 1.049 357 K CA 1.636 58.114 56.287 0.319 0.000 0.931 357 K CB -0.193 32.513 32.500 0.344 0.000 0.714 357 K HN 0.438 nan 8.250 nan 0.000 0.440 358 K N 0.523 121.019 120.400 0.161 0.000 2.063 358 K HA -0.177 4.154 4.320 0.019 0.000 0.208 358 K C 2.145 178.746 176.600 0.002 0.000 1.048 358 K CA 1.273 57.600 56.287 0.067 0.000 0.928 358 K CB -0.211 32.315 32.500 0.044 0.000 0.713 358 K HN 0.087 nan 8.250 nan 0.000 0.442 359 L N 0.745 121.981 121.223 0.021 0.000 2.017 359 L HA -0.154 4.197 4.340 0.019 0.000 0.208 359 L C 2.056 178.856 176.870 -0.117 0.000 1.073 359 L CA 1.506 56.288 54.840 -0.098 0.000 0.745 359 L CB -0.655 41.377 42.059 -0.046 0.000 0.894 359 L HN 0.099 nan 8.230 nan 0.000 0.432 360 F N 0.709 120.614 119.950 -0.074 0.000 2.069 360 F HA -0.263 4.275 4.527 0.020 0.000 0.298 360 F C 2.172 177.934 175.800 -0.063 0.000 1.113 360 F CA 2.151 60.129 58.000 -0.037 0.000 1.214 360 F CB -0.650 38.317 39.000 -0.054 0.000 0.978 360 F HN 0.210 nan 8.300 nan 0.000 0.474 361 D N 0.074 120.360 120.400 -0.189 0.000 2.123 361 D HA -0.213 4.438 4.640 0.019 0.000 0.196 361 D C 2.405 178.543 176.300 -0.269 0.000 0.992 361 D CA 1.453 55.286 54.000 -0.278 0.000 0.833 361 D CB -0.474 40.274 40.800 -0.088 0.000 0.954 361 D HN 0.346 nan 8.370 nan 0.000 0.455 362 R N -0.203 120.144 120.500 -0.255 0.000 2.075 362 R HA -0.133 4.219 4.340 0.019 0.000 0.232 362 R C 2.228 178.309 176.300 -0.365 0.000 1.126 362 R CA 1.176 57.090 56.100 -0.310 0.000 0.963 362 R CB -0.078 29.995 30.300 -0.378 0.000 0.858 362 R HN 0.312 nan 8.270 nan 0.000 0.435 363 H N -0.520 118.358 119.070 -0.320 0.000 2.389 363 H HA -0.096 4.472 4.556 0.020 0.000 0.299 363 H C 2.310 177.581 175.328 -0.095 0.000 1.081 363 H CA 1.561 57.463 56.048 -0.244 0.000 1.345 363 H CB -0.313 29.220 29.762 -0.380 0.000 1.393 363 H HN 0.341 nan 8.280 nan 0.000 0.520 364 C N 0.868 120.075 119.300 -0.154 0.000 2.413 364 C HA -0.090 4.381 4.460 0.019 0.000 0.277 364 C C 3.113 178.044 174.990 -0.098 0.000 1.265 364 C CA 0.830 59.736 59.018 -0.186 0.000 1.752 364 C CB -1.070 26.382 27.740 -0.479 0.000 1.998 364 C HN 0.618 nan 8.230 nan 0.000 0.489 365 A N 0.553 123.302 122.820 -0.119 0.000 1.972 365 A HA -0.179 4.152 4.320 0.019 0.000 0.219 365 A C 2.152 179.724 177.584 -0.020 0.000 1.169 365 A CA 1.285 53.275 52.037 -0.079 0.000 0.635 365 A CB -0.462 18.477 19.000 -0.102 0.000 0.810 365 A HN 0.704 nan 8.150 nan 0.000 0.446 366 R N -0.790 119.727 120.500 0.030 0.000 2.235 366 R HA 0.096 4.447 4.340 0.019 0.000 0.213 366 R C 0.353 176.755 176.300 0.170 0.000 1.059 366 R CA 0.314 56.489 56.100 0.126 0.000 0.997 366 R CB -0.306 30.126 30.300 0.219 0.000 0.884 366 R HN 0.384 nan 8.270 nan 0.000 0.462 367 V N 0.000 119.978 119.914 0.107 0.000 2.409 367 V HA 0.000 4.131 4.120 0.019 0.000 0.244 367 V CA 0.000 62.303 62.300 0.006 0.000 1.235 367 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 367 V HN 0.000 nan 8.190 nan 0.000 0.556