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 3edn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTINVFHYDA FTNKPNXGNP AGIVLDADGL TEEEXQRIAE KVGFNETSFV DATA SEQUENCE LSSEVADIRX RYFTPGYEXD LCGHGTVGTI YALRERGLLE EKASLTIETK DATA SEQUENCE AGILPIQIGV NENGETFIKX RQTAPQFKDF AGSKEELAHS IGLEVNDLDV DATA SEQUENCE SLPIVYGSTG NWTVIVPVKN LDVCERXKPN NEVFPSVLKE IPNASIHPIC DATA SEQUENCE LETYDEKVHX HGRHFSSAYA GTIEDPVTGT ASGVXGAYYA TYVEKDFDHE DATA SEQUENCE XELIVEQGQE IHKDGRVTVY VTKDVESEKL QIDIAGTAVY VKEFEVLI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.005 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 3 T N 2.524 117.076 114.554 -0.004 0.000 2.758 3 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 3 T C -0.393 174.301 174.700 -0.011 0.000 0.981 3 T CA -0.611 61.485 62.100 -0.006 0.000 0.965 3 T CB 0.322 69.187 68.868 -0.005 0.000 0.927 3 T HN 0.215 nan 8.240 nan 0.000 0.448 4 I N 3.787 124.346 120.570 -0.018 0.000 2.378 4 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 4 I C 0.028 176.096 176.117 -0.082 0.000 0.992 4 I CA -1.171 60.111 61.300 -0.029 0.000 1.154 4 I CB 1.367 39.359 38.000 -0.013 0.000 1.315 4 I HN 0.475 nan 8.210 nan 0.000 0.448 5 N N 5.506 124.148 118.700 -0.096 0.000 2.422 5 N HA 0.349 5.089 4.740 -0.000 0.000 0.264 5 N C -0.501 174.833 175.510 -0.292 0.000 1.063 5 N CA -0.142 52.782 53.050 -0.211 0.000 0.959 5 N CB 2.088 40.484 38.487 -0.152 0.000 1.087 5 N HN 0.267 nan 8.380 nan 0.000 0.483 6 V N 3.417 122.976 119.914 -0.592 0.000 2.555 6 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 6 V C -0.271 175.318 176.094 -0.842 0.000 1.038 6 V CA -0.729 61.183 62.300 -0.648 0.000 0.887 6 V CB 0.909 32.234 31.823 -0.831 0.000 0.991 6 V HN 0.400 nan 8.190 nan 0.000 0.434 7 F N 2.336 122.135 119.950 -0.250 0.000 2.425 7 F HA 0.480 5.006 4.527 -0.000 0.000 0.331 7 F C 0.372 176.301 175.800 0.213 0.000 1.085 7 F CA -0.413 57.595 58.000 0.012 0.000 1.028 7 F CB 1.167 40.318 39.000 0.252 0.000 1.177 7 F HN 0.541 nan 8.300 nan 0.000 0.487 8 H N 2.895 122.167 119.070 0.336 0.000 2.595 8 H HA 0.367 4.923 4.556 -0.000 0.000 0.313 8 H C -1.640 173.775 175.328 0.145 0.000 1.023 8 H CA -0.704 55.574 56.048 0.383 0.000 1.218 8 H CB 0.639 30.652 29.762 0.417 0.000 1.403 8 H HN 0.564 nan 8.280 nan 0.000 0.477 9 Y N 2.791 123.271 120.300 0.300 0.000 2.446 9 Y HA 0.173 4.723 4.550 -0.000 0.000 0.338 9 Y C -0.206 175.754 175.900 0.099 0.000 1.055 9 Y CA -0.873 57.278 58.100 0.085 0.000 1.101 9 Y CB 1.655 40.166 38.460 0.083 0.000 1.221 9 Y HN 0.692 nan 8.280 nan 0.000 0.460 10 D N 1.824 122.245 120.400 0.035 0.000 2.274 10 D HA 0.522 5.162 4.640 -0.000 0.000 0.239 10 D C -0.533 175.736 176.300 -0.051 0.000 1.104 10 D CA -0.110 53.900 54.000 0.016 0.000 0.840 10 D CB 1.340 42.103 40.800 -0.062 0.000 1.100 10 D HN 0.640 nan 8.370 nan 0.000 0.477 11 A N 2.073 124.854 122.820 -0.065 0.000 2.322 11 A HA 0.502 4.822 4.320 -0.000 0.000 0.269 11 A C -0.135 177.315 177.584 -0.223 0.000 1.094 11 A CA -0.338 51.521 52.037 -0.297 0.000 0.807 11 A CB -0.015 18.718 19.000 -0.444 0.000 1.047 11 A HN 0.592 nan 8.150 nan 0.000 0.487 12 F N -0.895 118.979 119.950 -0.127 0.000 3.074 12 F HA -0.145 4.382 4.527 -0.000 0.000 0.289 12 F C 0.625 176.351 175.800 -0.124 0.000 0.863 12 F CA 1.483 59.404 58.000 -0.133 0.000 1.121 12 F CB -2.024 36.925 39.000 -0.085 0.000 1.169 12 F HN 0.863 nan 8.300 nan 0.000 0.570 13 T N -1.248 113.280 114.554 -0.043 0.000 2.802 13 T HA 0.376 4.726 4.350 -0.000 0.000 0.311 13 T C 0.253 174.886 174.700 -0.111 0.000 1.405 13 T CA -0.140 61.934 62.100 -0.044 0.000 1.016 13 T CB 1.819 70.670 68.868 -0.027 0.000 1.352 13 T HN 0.272 nan 8.240 nan 0.000 0.498 14 N N 0.600 119.266 118.700 -0.057 0.000 2.205 14 N HA 0.193 4.933 4.740 -0.000 0.000 0.201 14 N C -0.461 175.029 175.510 -0.035 0.000 1.128 14 N CA -0.061 52.961 53.050 -0.047 0.000 0.867 14 N CB 0.257 38.753 38.487 0.015 0.000 0.996 14 N HN 0.369 nan 8.380 nan 0.000 0.503 15 K N 1.814 122.190 120.400 -0.040 0.000 2.345 15 K HA 0.406 4.726 4.320 -0.000 0.000 0.255 15 K C -2.750 173.811 176.600 -0.065 0.000 0.934 15 K CA -1.829 54.435 56.287 -0.037 0.000 0.801 15 K CB 2.057 34.545 32.500 -0.019 0.000 1.137 15 K HN -0.045 nan 8.250 nan 0.000 0.424 16 P HA -0.077 nan 4.420 nan 0.000 0.264 16 P C -0.605 176.629 177.300 -0.110 0.000 1.183 16 P CA 0.438 63.458 63.100 -0.133 0.000 0.763 16 P CB 0.349 31.976 31.700 -0.122 0.000 0.807 20 N N 1.740 120.443 118.700 0.005 0.000 2.439 20 N HA 0.528 5.268 4.740 -0.000 0.000 0.249 20 N C -2.632 172.883 175.510 0.008 0.000 1.003 20 N CA -1.616 51.394 53.050 -0.067 0.000 0.942 20 N CB 1.420 39.806 38.487 -0.169 0.000 1.115 20 N HN 0.026 nan 8.380 nan 0.000 0.505 21 P HA 0.115 nan 4.420 nan 0.000 0.265 21 P C -1.339 176.042 177.300 0.134 0.000 1.193 21 P CA -0.075 62.991 63.100 -0.057 0.000 0.765 21 P CB 0.680 32.075 31.700 -0.508 0.000 0.823 22 A N 3.277 126.219 122.820 0.202 0.000 2.375 22 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 22 A C 0.298 178.087 177.584 0.342 0.000 1.160 22 A CA -0.517 51.663 52.037 0.239 0.000 0.747 22 A CB 0.731 19.821 19.000 0.150 0.000 1.170 22 A HN 0.549 nan 8.150 nan 0.000 0.458 23 G N 1.056 110.095 108.800 0.399 0.000 2.467 23 G HA2 0.559 4.519 3.960 -0.000 0.000 0.257 23 G HA3 0.559 4.519 3.960 -0.000 0.000 0.257 23 G C -0.455 174.470 174.900 0.042 0.000 1.227 23 G CA -0.242 45.032 45.100 0.291 0.000 0.835 23 G HN 0.728 nan 8.290 nan 0.000 0.556 24 I N 0.875 121.445 120.570 -0.000 0.000 2.571 24 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 24 I C -0.715 175.324 176.117 -0.130 0.000 1.115 24 I CA -0.905 60.332 61.300 -0.105 0.000 1.045 24 I CB 2.647 40.636 38.000 -0.019 0.000 1.238 24 I HN 0.128 nan 8.210 nan 0.000 0.424 25 V N 6.678 126.409 119.914 -0.305 0.000 2.328 25 V HA 0.262 4.382 4.120 -0.000 0.000 0.278 25 V C 0.985 177.038 176.094 -0.069 0.000 1.021 25 V CA -0.318 61.893 62.300 -0.149 0.000 0.838 25 V CB 1.411 33.138 31.823 -0.160 0.000 0.999 25 V HN 0.683 nan 8.190 nan 0.000 0.447 26 L N 2.160 123.378 121.223 -0.008 0.000 2.217 26 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 26 L C 0.685 177.539 176.870 -0.028 0.000 1.107 26 L CA 1.166 55.973 54.840 -0.056 0.000 0.783 26 L CB 0.133 42.134 42.059 -0.096 0.000 0.919 26 L HN 0.645 nan 8.230 nan 0.000 0.442 27 D N -0.477 119.930 120.400 0.012 0.000 2.386 27 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 27 D C -0.036 176.295 176.300 0.051 0.000 1.336 27 D CA -0.214 53.798 54.000 0.020 0.000 0.976 27 D CB 1.729 42.536 40.800 0.011 0.000 1.257 27 D HN -0.003 nan 8.370 nan 0.000 0.570 28 A N 3.192 126.059 122.820 0.078 0.000 2.423 28 A HA 0.132 4.452 4.320 -0.000 0.000 0.246 28 A C 1.191 178.809 177.584 0.057 0.000 1.278 28 A CA -0.176 51.934 52.037 0.122 0.000 0.903 28 A CB 0.162 19.323 19.000 0.268 0.000 0.997 28 A HN 0.396 nan 8.150 nan 0.000 0.510 29 D N 0.471 120.890 120.400 0.032 0.000 2.350 29 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 29 D C 1.698 178.000 176.300 0.004 0.000 0.968 29 D CA 1.374 55.381 54.000 0.013 0.000 0.894 29 D CB -0.048 40.757 40.800 0.007 0.000 0.909 29 D HN 0.471 nan 8.370 nan 0.000 0.520 30 G N -0.386 108.419 108.800 0.008 0.000 3.141 30 G HA2 0.248 4.208 3.960 -0.000 0.000 0.218 30 G HA3 0.248 4.208 3.960 -0.000 0.000 0.218 30 G C 0.412 175.304 174.900 -0.014 0.000 1.170 30 G CA -0.130 44.969 45.100 -0.001 0.000 0.769 30 G HN 0.140 nan 8.290 nan 0.000 0.546 31 L N 1.032 122.240 121.223 -0.025 0.000 2.362 31 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 31 L C 0.614 177.431 176.870 -0.089 0.000 1.002 31 L CA -1.023 53.780 54.840 -0.063 0.000 0.818 31 L CB 2.289 44.297 42.059 -0.085 0.000 1.298 31 L HN 0.071 nan 8.230 nan 0.000 0.420 32 T N -2.888 111.605 114.554 -0.101 0.000 2.849 32 T HA 0.109 4.459 4.350 -0.000 0.000 0.284 32 T C 1.083 175.681 174.700 -0.169 0.000 1.004 32 T CA -0.589 61.450 62.100 -0.102 0.000 1.021 32 T CB 1.167 69.989 68.868 -0.076 0.000 1.013 32 T HN 0.740 nan 8.240 nan 0.000 0.527 33 E N 1.033 121.161 120.200 -0.120 0.000 2.160 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 33 E C 1.429 177.909 176.600 -0.200 0.000 0.991 33 E CA 1.512 57.837 56.400 -0.126 0.000 0.810 33 E CB -0.456 29.263 29.700 0.031 0.000 0.742 33 E HN 0.902 nan 8.360 nan 0.000 0.466 34 E N 0.996 121.114 120.200 -0.136 0.000 2.072 34 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 34 E C 0.678 177.163 176.600 -0.191 0.000 0.982 34 E CA 0.389 56.713 56.400 -0.126 0.000 0.803 34 E CB 0.056 29.715 29.700 -0.068 0.000 0.755 34 E HN 0.437 nan 8.360 nan 0.000 0.453 38 R N 0.468 120.856 120.500 -0.185 0.000 2.075 38 R HA 0.119 4.459 4.340 -0.000 0.000 0.232 38 R C 1.968 178.233 176.300 -0.059 0.000 1.126 38 R CA 1.733 57.779 56.100 -0.090 0.000 0.963 38 R CB -0.211 30.043 30.300 -0.077 0.000 0.858 38 R HN 0.310 nan 8.270 nan 0.000 0.435 39 I N 0.609 121.141 120.570 -0.062 0.000 2.179 39 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 39 I C 2.567 178.709 176.117 0.041 0.000 1.088 39 I CA 1.324 62.637 61.300 0.022 0.000 1.357 39 I CB -0.356 37.719 38.000 0.125 0.000 1.051 39 I HN 0.200 nan 8.210 nan 0.000 0.409 40 A N -0.017 122.848 122.820 0.074 0.000 1.933 40 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 40 A C 2.351 179.952 177.584 0.028 0.000 1.175 40 A CA 1.712 53.803 52.037 0.089 0.000 0.628 40 A CB -0.513 18.602 19.000 0.192 0.000 0.814 40 A HN 0.435 nan 8.150 nan 0.000 0.444 41 E N 0.558 120.766 120.200 0.013 0.000 2.072 41 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 41 E C 1.855 178.450 176.600 -0.009 0.000 0.985 41 E CA 1.471 57.878 56.400 0.012 0.000 0.801 41 E CB -0.192 29.515 29.700 0.012 0.000 0.750 41 E HN 0.673 nan 8.360 nan 0.000 0.452 42 K N 0.089 120.478 120.400 -0.019 0.000 2.097 42 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 42 K C 2.296 178.855 176.600 -0.068 0.000 1.050 42 K CA 1.096 57.365 56.287 -0.029 0.000 0.938 42 K CB -0.023 32.469 32.500 -0.014 0.000 0.718 42 K HN -0.015 nan 8.250 nan 0.000 0.442 43 V N 0.584 120.441 119.914 -0.095 0.000 2.287 43 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 43 V C 1.665 177.561 176.094 -0.330 0.000 1.053 43 V CA 2.083 64.223 62.300 -0.268 0.000 1.027 43 V CB -1.040 30.573 31.823 -0.351 0.000 0.646 43 V HN 0.716 nan 8.190 nan 0.000 0.447 44 G N -1.117 107.605 108.800 -0.130 0.000 2.168 44 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 44 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 44 G C -0.002 175.004 174.900 0.177 0.000 0.977 44 G CA 0.280 45.386 45.100 0.010 0.000 0.659 44 G HN 0.314 nan 8.290 nan 0.000 0.533 45 F N 1.332 121.285 119.950 0.005 0.000 2.399 45 F HA 0.276 4.803 4.527 -0.000 0.000 0.313 45 F C 2.071 177.890 175.800 0.033 0.000 1.202 45 F CA -1.301 56.694 58.000 -0.007 0.000 1.192 45 F CB 0.164 39.147 39.000 -0.028 0.000 1.256 45 F HN 0.185 nan 8.300 nan 0.000 0.558 46 N N 0.419 119.272 118.700 0.255 0.000 2.192 46 N HA -0.212 4.527 4.740 -0.000 0.000 0.188 46 N C 0.140 175.765 175.510 0.192 0.000 1.013 46 N CA 1.338 54.499 53.050 0.186 0.000 0.863 46 N CB 0.369 38.950 38.487 0.156 0.000 0.990 46 N HN 0.677 nan 8.380 nan 0.000 0.430 47 E N -0.484 119.865 120.200 0.247 0.000 2.363 47 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 47 E C -1.705 175.014 176.600 0.199 0.000 0.953 47 E CA -0.354 56.160 56.400 0.191 0.000 0.778 47 E CB 2.147 31.925 29.700 0.130 0.000 1.220 47 E HN 0.010 nan 8.360 nan 0.000 0.431 48 T N 1.984 116.640 114.554 0.170 0.000 2.841 48 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 48 T C -0.708 173.992 174.700 0.000 0.000 0.991 48 T CA -0.501 61.617 62.100 0.030 0.000 0.966 48 T CB 1.390 70.220 68.868 -0.063 0.000 0.962 48 T HN 0.289 nan 8.240 nan 0.000 0.438 49 S N 2.069 117.662 115.700 -0.179 0.000 2.608 49 S HA 0.768 5.238 4.470 -0.000 0.000 0.291 49 S C -1.015 173.270 174.600 -0.525 0.000 1.146 49 S CA -0.692 57.413 58.200 -0.157 0.000 1.043 49 S CB 0.599 63.752 63.200 -0.078 0.000 1.037 49 S HN 0.540 nan 8.310 nan 0.000 0.520 50 F N 0.814 120.736 119.950 -0.047 0.000 2.507 50 F HA 0.415 4.942 4.527 -0.000 0.000 0.328 50 F C -0.350 175.399 175.800 -0.086 0.000 1.136 50 F CA -0.909 57.068 58.000 -0.039 0.000 0.930 50 F CB 1.347 40.354 39.000 0.012 0.000 1.166 50 F HN 0.175 nan 8.300 nan 0.000 0.436 51 V N 5.462 125.403 119.914 0.044 0.000 2.432 51 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 51 V C -0.025 176.081 176.094 0.020 0.000 1.043 51 V CA -0.407 61.888 62.300 -0.008 0.000 0.925 51 V CB 1.140 32.935 31.823 -0.047 0.000 0.985 51 V HN 0.590 nan 8.190 nan 0.000 0.466 52 L N 2.873 124.097 121.223 0.002 0.000 2.327 52 L HA 0.573 4.913 4.340 -0.000 0.000 0.258 52 L C 0.211 177.077 176.870 -0.006 0.000 1.024 52 L CA -0.532 54.313 54.840 0.007 0.000 0.825 52 L CB 2.435 44.501 42.059 0.011 0.000 1.386 52 L HN 0.497 nan 8.230 nan 0.000 0.417 53 S N 0.105 115.803 115.700 -0.004 0.000 2.592 53 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 53 S C -0.318 174.278 174.600 -0.007 0.000 1.326 53 S CA -0.367 57.829 58.200 -0.007 0.000 1.024 53 S CB 1.348 64.544 63.200 -0.005 0.000 0.921 53 S HN 0.538 nan 8.310 nan 0.000 0.527 54 S N 0.179 115.874 115.700 -0.007 0.000 2.536 54 S HA 0.316 4.786 4.470 -0.000 0.000 0.287 54 S C 0.339 174.937 174.600 -0.004 0.000 1.101 54 S CA -0.673 57.523 58.200 -0.006 0.000 0.950 54 S CB 1.079 64.276 63.200 -0.006 0.000 1.056 54 S HN 0.654 nan 8.310 nan 0.000 0.481 55 E N 2.023 122.222 120.200 -0.003 0.000 2.371 55 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 55 E C 1.405 178.004 176.600 -0.001 0.000 1.012 55 E CA 0.998 57.397 56.400 -0.002 0.000 0.860 55 E CB 0.338 30.037 29.700 -0.001 0.000 0.811 55 E HN 0.617 nan 8.360 nan 0.000 0.502 56 V N -4.242 115.672 119.914 -0.001 0.000 3.382 56 V HA 0.654 4.774 4.120 -0.000 0.000 0.296 56 V C 0.357 176.451 176.094 0.000 0.000 1.529 56 V CA 0.105 62.405 62.300 0.000 0.000 1.048 56 V CB 0.457 32.281 31.823 0.002 0.000 0.878 56 V HN 0.037 nan 8.190 nan 0.000 0.442 57 A N -0.288 122.532 122.820 -0.001 0.000 2.588 57 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 57 A C 0.184 177.765 177.584 -0.006 0.000 1.136 57 A CA 0.281 52.317 52.037 -0.002 0.000 0.681 57 A CB 0.840 19.841 19.000 0.001 0.000 1.282 57 A HN -0.009 nan 8.150 nan 0.000 0.421 58 D N -0.220 120.176 120.400 -0.008 0.000 2.097 58 D HA -0.027 4.613 4.640 -0.000 0.000 0.195 58 D C 0.890 177.181 176.300 -0.015 0.000 0.989 58 D CA 2.598 56.591 54.000 -0.012 0.000 0.827 58 D CB -0.122 40.669 40.800 -0.014 0.000 0.966 58 D HN 0.649 nan 8.370 nan 0.000 0.456 59 I N -3.633 116.928 120.570 -0.016 0.000 3.191 59 I HA 0.535 4.705 4.170 -0.000 0.000 0.313 59 I C -0.511 175.594 176.117 -0.019 0.000 1.193 59 I CA -1.221 60.067 61.300 -0.020 0.000 0.968 59 I CB 2.970 40.952 38.000 -0.030 0.000 1.262 59 I HN -0.334 nan 8.210 nan 0.000 0.456 63 Y N 1.400 121.701 120.300 0.003 0.000 2.361 63 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 63 Y C -0.611 175.199 175.900 -0.150 0.000 0.965 63 Y CA -0.673 57.450 58.100 0.038 0.000 1.091 63 Y CB 1.495 39.929 38.460 -0.042 0.000 1.182 63 Y HN 0.346 nan 8.280 nan 0.000 0.450 64 F N 1.065 121.173 119.950 0.263 0.000 2.556 64 F HA 0.507 5.034 4.527 -0.000 0.000 0.314 64 F C 0.410 176.225 175.800 0.024 0.000 1.106 64 F CA -1.050 57.026 58.000 0.127 0.000 0.911 64 F CB 2.230 41.336 39.000 0.176 0.000 1.190 64 F HN 0.470 nan 8.300 nan 0.000 0.448 65 T N -0.599 113.936 114.554 -0.031 0.000 2.788 65 T HA 0.280 4.630 4.350 -0.000 0.000 0.280 65 T C -2.071 172.631 174.700 0.004 0.000 0.984 65 T CA -1.783 60.249 62.100 -0.114 0.000 0.972 65 T CB 1.240 69.809 68.868 -0.498 0.000 1.039 65 T HN 0.272 nan 8.240 nan 0.000 0.530 66 P HA 0.064 nan 4.420 nan 0.000 0.220 66 P C 1.229 178.568 177.300 0.066 0.000 1.144 66 P CA 1.147 64.279 63.100 0.053 0.000 0.800 66 P CB -0.244 31.490 31.700 0.057 0.000 0.772 67 G N -3.411 105.419 108.800 0.051 0.000 2.833 67 G HA2 0.230 4.189 3.960 -0.000 0.000 0.214 67 G HA3 0.230 4.189 3.960 -0.000 0.000 0.214 67 G C -0.182 174.882 174.900 0.272 0.000 1.075 67 G CA 0.157 45.355 45.100 0.163 0.000 0.799 67 G HN 0.320 nan 8.290 nan 0.000 0.541 68 Y N -1.861 118.551 120.300 0.186 0.000 2.689 68 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 68 Y C -0.634 175.349 175.900 0.138 0.000 1.208 68 Y CA -1.778 56.420 58.100 0.163 0.000 1.055 68 Y CB 0.744 39.261 38.460 0.094 0.000 1.304 68 Y HN -0.013 nan 8.280 nan 0.000 0.455 72 L N 0.532 121.673 121.223 -0.137 0.000 2.424 72 L HA 0.673 5.013 4.340 -0.000 0.000 0.258 72 L C -1.257 175.198 176.870 -0.693 0.000 0.995 72 L CA -0.865 53.705 54.840 -0.450 0.000 0.821 72 L CB 3.299 45.231 42.059 -0.211 0.000 1.383 72 L HN 0.156 nan 8.230 nan 0.000 0.410 73 C N 1.101 119.732 119.300 -1.117 0.000 2.789 73 C HA 0.504 4.964 4.460 -0.000 0.000 0.367 73 C C 1.287 176.028 174.990 -0.415 0.000 1.062 73 C CA -0.159 58.478 59.018 -0.635 0.000 1.297 73 C CB 0.392 27.787 27.740 -0.574 0.000 1.794 73 C HN 1.057 nan 8.230 nan 0.000 0.474 74 G N 3.566 112.275 108.800 -0.153 0.000 2.433 74 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 74 G C 1.530 176.441 174.900 0.018 0.000 1.186 74 G CA 1.506 46.597 45.100 -0.015 0.000 0.779 74 G HN 1.010 nan 8.290 nan 0.000 0.543 75 H N 0.593 119.677 119.070 0.024 0.000 2.423 75 H HA 0.024 4.580 4.556 -0.000 0.000 0.297 75 H C 2.540 177.790 175.328 -0.129 0.000 1.075 75 H CA 1.443 57.419 56.048 -0.120 0.000 1.342 75 H CB -0.880 28.897 29.762 0.024 0.000 1.395 75 H HN 0.268 nan 8.280 nan 0.000 0.530 76 G N 0.593 109.047 108.800 -0.576 0.000 2.408 76 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 76 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 76 G C 1.661 176.530 174.900 -0.051 0.000 1.150 76 G CA 1.193 46.121 45.100 -0.287 0.000 0.776 76 G HN 0.482 nan 8.290 nan 0.000 0.542 77 T N 0.903 115.459 114.554 0.002 0.000 2.737 77 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 77 T C 2.560 177.240 174.700 -0.033 0.000 1.038 77 T CA 1.182 63.316 62.100 0.058 0.000 1.144 77 T CB -0.296 68.621 68.868 0.082 0.000 0.866 77 T HN 0.046 nan 8.240 nan 0.000 0.434 78 V N 1.506 121.357 119.914 -0.104 0.000 2.255 78 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 78 V C 2.878 178.884 176.094 -0.146 0.000 1.051 78 V CA 2.174 64.373 62.300 -0.167 0.000 1.018 78 V CB -1.379 30.198 31.823 -0.409 0.000 0.641 78 V HN 0.615 nan 8.190 nan 0.000 0.445 79 G N -0.969 107.729 108.800 -0.169 0.000 2.418 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 79 G C 1.692 176.510 174.900 -0.136 0.000 1.158 79 G CA 1.544 46.582 45.100 -0.103 0.000 0.771 79 G HN 0.487 nan 8.290 nan 0.000 0.545 80 T N 1.563 116.044 114.554 -0.122 0.000 2.770 80 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 80 T C 2.367 176.973 174.700 -0.158 0.000 1.039 80 T CA 0.780 62.784 62.100 -0.160 0.000 1.142 80 T CB -0.051 68.755 68.868 -0.103 0.000 0.868 80 T HN 0.078 nan 8.240 nan 0.000 0.435 81 I N 0.537 121.055 120.570 -0.088 0.000 2.315 81 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 81 I C 2.144 178.208 176.117 -0.087 0.000 1.117 81 I CA 1.160 62.414 61.300 -0.077 0.000 1.404 81 I CB -1.351 36.629 38.000 -0.034 0.000 1.071 81 I HN 0.269 nan 8.210 nan 0.000 0.419 82 Y N 2.210 122.407 120.300 -0.171 0.000 2.128 82 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 82 Y C 2.645 178.412 175.900 -0.223 0.000 1.154 82 Y CA 2.300 60.307 58.100 -0.154 0.000 1.149 82 Y CB -0.225 38.156 38.460 -0.131 0.000 0.976 82 Y HN 0.118 nan 8.280 nan 0.000 0.505 83 A N 0.283 122.929 122.820 -0.291 0.000 1.877 83 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 83 A C 2.282 179.634 177.584 -0.388 0.000 1.186 83 A CA 1.880 53.563 52.037 -0.590 0.000 0.620 83 A CB -1.187 17.104 19.000 -1.181 0.000 0.822 83 A HN 0.570 nan 8.150 nan 0.000 0.443 84 L N -1.172 119.866 121.223 -0.308 0.000 2.012 84 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 84 L C 2.883 179.629 176.870 -0.206 0.000 1.073 84 L CA 1.515 56.219 54.840 -0.227 0.000 0.748 84 L CB -0.538 41.420 42.059 -0.168 0.000 0.891 84 L HN 0.326 nan 8.230 nan 0.000 0.431 85 R N 1.118 121.483 120.500 -0.225 0.000 2.070 85 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 85 R C 2.147 178.301 176.300 -0.243 0.000 1.137 85 R CA 2.277 58.250 56.100 -0.212 0.000 0.945 85 R CB -0.455 29.715 30.300 -0.217 0.000 0.845 85 R HN 0.653 nan 8.270 nan 0.000 0.430 86 E N -0.289 119.692 120.200 -0.364 0.000 2.268 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 86 E C 1.609 178.104 176.600 -0.176 0.000 0.995 86 E CA 1.050 57.262 56.400 -0.313 0.000 0.836 86 E CB -0.179 29.253 29.700 -0.447 0.000 0.763 86 E HN 0.239 nan 8.360 nan 0.000 0.491 87 R N -0.115 120.281 120.500 -0.173 0.000 2.310 87 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 87 R C 0.835 177.068 176.300 -0.111 0.000 0.933 87 R CA 0.477 56.497 56.100 -0.133 0.000 1.054 87 R CB 0.375 30.573 30.300 -0.170 0.000 0.985 87 R HN 0.378 nan 8.270 nan 0.000 0.489 88 G N 1.117 109.849 108.800 -0.113 0.000 2.149 88 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 88 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 88 G C 0.377 175.228 174.900 -0.081 0.000 1.018 88 G CA -0.162 44.887 45.100 -0.086 0.000 0.728 88 G HN 0.296 nan 8.290 nan 0.000 0.508 89 L N -0.811 120.353 121.223 -0.099 0.000 2.640 89 L HA 0.464 4.804 4.340 -0.000 0.000 0.230 89 L C 1.175 177.997 176.870 -0.079 0.000 1.123 89 L CA 0.038 54.824 54.840 -0.090 0.000 0.900 89 L CB 0.112 42.104 42.059 -0.112 0.000 1.146 89 L HN 0.207 nan 8.230 nan 0.000 0.484 90 L N -0.741 120.435 121.223 -0.078 0.000 2.313 90 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 90 L C 0.340 177.180 176.870 -0.051 0.000 1.010 90 L CA -0.821 53.981 54.840 -0.064 0.000 0.814 90 L CB 1.845 43.861 42.059 -0.071 0.000 1.304 90 L HN -0.001 nan 8.230 nan 0.000 0.441 91 E N 0.394 120.569 120.200 -0.040 0.000 2.409 91 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 91 E C -0.648 175.933 176.600 -0.032 0.000 1.150 91 E CA -0.185 56.196 56.400 -0.032 0.000 0.942 91 E CB 0.512 30.197 29.700 -0.026 0.000 0.979 91 E HN 0.451 nan 8.360 nan 0.000 0.447 92 E N 2.348 122.533 120.200 -0.027 0.000 1.775 92 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 92 E C -0.454 176.134 176.600 -0.020 0.000 1.191 92 E CA 0.156 56.541 56.400 -0.024 0.000 1.048 92 E CB -0.200 29.488 29.700 -0.020 0.000 1.081 92 E HN 0.238 nan 8.360 nan 0.000 0.434 93 K N -1.316 119.071 120.400 -0.021 0.000 2.556 93 K HA 0.601 4.921 4.320 -0.000 0.000 0.274 93 K C -0.426 176.164 176.600 -0.015 0.000 0.966 93 K CA -0.950 55.328 56.287 -0.016 0.000 0.865 93 K CB 1.248 33.739 32.500 -0.015 0.000 1.444 93 K HN 0.050 nan 8.250 nan 0.000 0.433 94 A N 0.468 123.282 122.820 -0.010 0.000 2.345 94 A HA 0.219 4.538 4.320 -0.000 0.000 0.225 94 A C 0.036 177.616 177.584 -0.006 0.000 1.243 94 A CA 0.443 52.476 52.037 -0.007 0.000 0.875 94 A CB -0.380 18.617 19.000 -0.004 0.000 0.929 94 A HN 0.729 nan 8.150 nan 0.000 0.502 95 S N -1.386 114.309 115.700 -0.009 0.000 2.579 95 S HA 0.801 5.271 4.470 -0.000 0.000 0.272 95 S C -1.248 173.347 174.600 -0.009 0.000 1.141 95 S CA -0.703 57.493 58.200 -0.008 0.000 0.843 95 S CB 1.610 64.805 63.200 -0.008 0.000 1.122 95 S HN 0.645 nan 8.310 nan 0.000 0.468 96 L N 1.233 122.452 121.223 -0.007 0.000 2.466 96 L HA 0.797 5.137 4.340 -0.000 0.000 0.258 96 L C -0.682 176.186 176.870 -0.003 0.000 0.973 96 L CA 0.007 54.842 54.840 -0.008 0.000 0.826 96 L CB 2.429 44.481 42.059 -0.012 0.000 1.372 96 L HN 1.127 nan 8.230 nan 0.000 0.409 97 T N 1.565 116.117 114.554 -0.003 0.000 2.855 97 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 97 T C -0.342 174.360 174.700 0.004 0.000 1.007 97 T CA -0.463 61.639 62.100 0.003 0.000 1.009 97 T CB 1.124 69.994 68.868 0.003 0.000 0.983 97 T HN 0.454 nan 8.240 nan 0.000 0.455 98 I N 1.950 122.529 120.570 0.014 0.000 2.410 98 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 98 I C 0.267 176.399 176.117 0.025 0.000 1.009 98 I CA -0.821 60.489 61.300 0.018 0.000 1.111 98 I CB 1.895 39.918 38.000 0.037 0.000 1.262 98 I HN 0.763 nan 8.210 nan 0.000 0.443 99 E N 5.649 125.857 120.200 0.013 0.000 2.299 99 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 99 E C -0.467 176.149 176.600 0.026 0.000 1.043 99 E CA -0.055 56.355 56.400 0.017 0.000 0.895 99 E CB 0.866 30.570 29.700 0.006 0.000 1.011 99 E HN 0.702 nan 8.360 nan 0.000 0.432 100 T N 0.903 115.488 114.554 0.051 0.000 2.864 100 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 100 T C 0.701 175.438 174.700 0.063 0.000 1.082 100 T CA -0.887 61.264 62.100 0.085 0.000 1.009 100 T CB 1.415 70.398 68.868 0.192 0.000 1.234 100 T HN 0.428 nan 8.240 nan 0.000 0.526 101 K N 0.062 120.505 120.400 0.070 0.000 2.362 101 K HA 0.123 4.443 4.320 -0.000 0.000 0.200 101 K C 1.789 178.412 176.600 0.039 0.000 1.046 101 K CA 0.967 57.280 56.287 0.044 0.000 0.952 101 K CB -0.219 32.302 32.500 0.035 0.000 0.753 101 K HN 0.672 nan 8.250 nan 0.000 0.466 102 A N 1.097 123.947 122.820 0.050 0.000 2.345 102 A HA 0.353 4.673 4.320 -0.000 0.000 0.225 102 A C 0.600 178.200 177.584 0.027 0.000 1.243 102 A CA 0.510 52.565 52.037 0.031 0.000 0.875 102 A CB 0.114 19.127 19.000 0.021 0.000 0.929 102 A HN 0.325 nan 8.150 nan 0.000 0.502 103 G N -0.966 107.853 108.800 0.032 0.000 2.423 103 G HA2 0.041 4.001 3.960 -0.000 0.000 0.684 103 G HA3 0.041 4.001 3.960 -0.000 0.000 0.684 103 G C -0.673 174.246 174.900 0.031 0.000 1.309 103 G CA -0.692 44.423 45.100 0.025 0.000 0.950 103 G HN 0.403 nan 8.290 nan 0.000 0.587 104 I N 0.876 121.460 120.570 0.023 0.000 2.396 104 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 104 I C 0.545 176.676 176.117 0.023 0.000 1.056 104 I CA -0.244 61.069 61.300 0.023 0.000 1.365 104 I CB 0.645 38.653 38.000 0.014 0.000 1.407 104 I HN 0.274 nan 8.210 nan 0.000 0.509 105 L N 8.970 130.211 121.223 0.031 0.000 2.264 105 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 105 L C -2.337 174.545 176.870 0.021 0.000 1.044 105 L CA -1.952 52.905 54.840 0.029 0.000 0.807 105 L CB 0.799 42.885 42.059 0.045 0.000 1.192 105 L HN 0.296 nan 8.230 nan 0.000 0.425 106 P HA 0.290 nan 4.420 nan 0.000 0.281 106 P C -0.868 176.437 177.300 0.008 0.000 1.252 106 P CA -0.200 62.905 63.100 0.008 0.000 0.778 106 P CB 0.991 32.693 31.700 0.003 0.000 0.895 107 I N 3.276 123.850 120.570 0.007 0.000 2.509 107 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 107 I C 0.205 176.323 176.117 0.003 0.000 1.020 107 I CA -0.935 60.371 61.300 0.010 0.000 1.088 107 I CB 1.783 39.792 38.000 0.015 0.000 1.267 107 I HN 0.255 nan 8.210 nan 0.000 0.430 108 Q N 5.814 125.616 119.800 0.002 0.000 2.274 108 Q HA 0.632 4.971 4.340 -0.000 0.000 0.260 108 Q C -0.692 175.322 176.000 0.023 0.000 0.974 108 Q CA -0.540 55.262 55.803 -0.002 0.000 0.876 108 Q CB 2.851 31.572 28.738 -0.029 0.000 1.297 108 Q HN 0.507 nan 8.270 nan 0.000 0.446 109 I N 1.009 121.593 120.570 0.023 0.000 2.382 109 I HA 0.636 4.805 4.170 -0.000 0.000 0.286 109 I C 0.324 176.472 176.117 0.051 0.000 1.002 109 I CA -0.593 60.733 61.300 0.043 0.000 1.135 109 I CB 1.969 39.977 38.000 0.014 0.000 1.288 109 I HN 0.618 nan 8.210 nan 0.000 0.448 110 G N 4.708 113.568 108.800 0.099 0.000 3.015 110 G HA2 0.777 4.737 3.960 -0.000 0.000 0.281 110 G HA3 0.777 4.737 3.960 -0.000 0.000 0.281 110 G C -1.170 173.811 174.900 0.135 0.000 1.386 110 G CA -0.628 44.525 45.100 0.089 0.000 0.959 110 G HN 0.483 nan 8.290 nan 0.000 0.522 111 V N -0.694 119.276 119.914 0.092 0.000 2.588 111 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 111 V C -0.271 175.834 176.094 0.019 0.000 1.042 111 V CA -1.129 61.236 62.300 0.109 0.000 0.877 111 V CB 1.194 33.062 31.823 0.075 0.000 0.996 111 V HN 0.985 nan 8.190 nan 0.000 0.425 112 N N 3.053 121.738 118.700 -0.024 0.000 2.374 112 N HA 0.196 4.936 4.740 -0.000 0.000 0.284 112 N C 0.593 176.061 175.510 -0.071 0.000 1.280 112 N CA 0.243 53.166 53.050 -0.211 0.000 0.963 112 N CB 0.421 38.569 38.487 -0.564 0.000 1.141 112 N HN 0.704 nan 8.380 nan 0.000 0.565 113 E N -0.911 119.240 120.200 -0.082 0.000 2.268 113 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 113 E C 0.365 176.968 176.600 0.006 0.000 0.995 113 E CA 0.887 57.269 56.400 -0.031 0.000 0.836 113 E CB -0.280 29.398 29.700 -0.037 0.000 0.763 113 E HN 0.495 nan 8.360 nan 0.000 0.491 114 N N -0.355 118.362 118.700 0.028 0.000 2.280 114 N HA 0.105 4.844 4.740 -0.000 0.000 0.192 114 N C 0.802 176.359 175.510 0.078 0.000 1.109 114 N CA 0.799 53.884 53.050 0.058 0.000 0.855 114 N CB 1.204 39.739 38.487 0.079 0.000 0.974 114 N HN 0.283 nan 8.380 nan 0.000 0.482 115 G N 0.339 109.186 108.800 0.079 0.000 2.176 115 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 115 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 115 G C -0.148 174.833 174.900 0.135 0.000 0.979 115 G CA -0.192 44.960 45.100 0.086 0.000 0.641 115 G HN 0.200 nan 8.290 nan 0.000 0.530 116 E N 1.137 121.459 120.200 0.204 0.000 2.301 116 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 116 E C 0.401 177.242 176.600 0.403 0.000 1.030 116 E CA -0.111 56.468 56.400 0.298 0.000 0.852 116 E CB 0.950 30.846 29.700 0.327 0.000 1.060 116 E HN 0.149 nan 8.360 nan 0.000 0.401 117 T N 3.167 117.938 114.554 0.362 0.000 2.834 117 T HA 0.201 4.551 4.350 -0.000 0.000 0.298 117 T C -0.288 174.675 174.700 0.437 0.000 0.966 117 T CA 0.254 62.550 62.100 0.326 0.000 1.141 117 T CB -0.139 68.790 68.868 0.102 0.000 0.905 117 T HN 0.134 nan 8.240 nan 0.000 0.535 118 F N 3.020 123.065 119.950 0.158 0.000 2.508 118 F HA 0.536 5.063 4.527 -0.000 0.000 0.325 118 F C -0.082 175.790 175.800 0.119 0.000 1.090 118 F CA -1.508 56.583 58.000 0.152 0.000 0.945 118 F CB 1.314 40.396 39.000 0.136 0.000 1.156 118 F HN 0.267 nan 8.300 nan 0.000 0.463 119 I N 3.460 124.139 120.570 0.182 0.000 2.362 119 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 119 I C -0.177 176.031 176.117 0.150 0.000 0.994 119 I CA -0.779 60.595 61.300 0.124 0.000 1.158 119 I CB 1.307 39.340 38.000 0.055 0.000 1.315 119 I HN 0.586 nan 8.210 nan 0.000 0.451 123 Q N 0.499 120.299 119.800 0.001 0.000 2.194 123 Q HA 0.428 4.767 4.340 -0.000 0.000 0.245 123 Q C -0.414 175.564 176.000 -0.037 0.000 0.993 123 Q CA -0.889 54.900 55.803 -0.024 0.000 0.930 123 Q CB 1.663 30.380 28.738 -0.035 0.000 1.238 123 Q HN 0.482 nan 8.270 nan 0.000 0.486 124 T N 1.129 115.644 114.554 -0.064 0.000 2.918 124 T HA 0.273 4.623 4.350 -0.000 0.000 0.302 124 T C -0.080 174.568 174.700 -0.086 0.000 1.045 124 T CA -0.433 61.623 62.100 -0.073 0.000 1.114 124 T CB 0.684 69.493 68.868 -0.098 0.000 0.965 124 T HN 0.631 nan 8.240 nan 0.000 0.540 125 A N 5.144 127.925 122.820 -0.065 0.000 2.565 125 A HA 0.335 4.655 4.320 -0.000 0.000 0.237 125 A C -1.844 175.669 177.584 -0.118 0.000 1.053 125 A CA -0.998 51.004 52.037 -0.059 0.000 0.755 125 A CB -0.509 18.475 19.000 -0.027 0.000 0.980 125 A HN 0.559 nan 8.150 nan 0.000 0.506 126 P HA 0.193 nan 4.420 nan 0.000 0.271 126 P C -0.916 176.209 177.300 -0.291 0.000 1.218 126 P CA 0.153 63.087 63.100 -0.277 0.000 0.780 126 P CB 0.632 32.184 31.700 -0.247 0.000 0.901 127 Q N 1.360 120.883 119.800 -0.462 0.000 2.356 127 Q HA 0.600 4.940 4.340 -0.000 0.000 0.270 127 Q C -1.107 174.702 176.000 -0.318 0.000 1.058 127 Q CA -0.447 55.212 55.803 -0.239 0.000 0.802 127 Q CB 1.827 30.503 28.738 -0.103 0.000 1.303 127 Q HN 0.356 nan 8.270 nan 0.000 0.444 128 F N 0.693 120.833 119.950 0.316 0.000 2.563 128 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 128 F C -0.181 175.868 175.800 0.415 0.000 1.076 128 F CA -0.793 57.462 58.000 0.425 0.000 0.921 128 F CB 1.902 41.115 39.000 0.355 0.000 1.209 128 F HN 0.186 nan 8.300 nan 0.000 0.462 129 K N 1.036 121.822 120.400 0.644 0.000 2.464 129 K HA 0.367 4.687 4.320 -0.000 0.000 0.253 129 K C -1.763 175.106 176.600 0.449 0.000 0.933 129 K CA -1.154 55.383 56.287 0.416 0.000 0.801 129 K CB 2.217 34.843 32.500 0.210 0.000 1.271 129 K HN 0.409 nan 8.250 nan 0.000 0.430 130 D N 1.322 121.910 120.400 0.312 0.000 2.399 130 D HA 0.034 4.673 4.640 -0.000 0.000 0.241 130 D C -0.880 175.607 176.300 0.312 0.000 1.133 130 D CA 0.111 54.267 54.000 0.259 0.000 0.890 130 D CB 0.350 41.243 40.800 0.154 0.000 1.201 130 D HN 0.234 nan 8.370 nan 0.000 0.432 131 F N 1.513 121.511 119.950 0.079 0.000 2.424 131 F HA 0.437 4.964 4.527 -0.000 0.000 0.356 131 F C 0.536 176.357 175.800 0.034 0.000 1.110 131 F CA -0.731 57.276 58.000 0.011 0.000 1.161 131 F CB 0.916 39.795 39.000 -0.203 0.000 1.115 131 F HN 0.309 nan 8.300 nan 0.000 0.507 132 A N 4.863 127.336 122.820 -0.578 0.000 2.430 132 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 132 A C 1.089 178.272 177.584 -0.668 0.000 1.254 132 A CA 0.283 52.040 52.037 -0.466 0.000 0.914 132 A CB -0.882 17.999 19.000 -0.200 0.000 0.998 132 A HN 0.878 nan 8.150 nan 0.000 0.515 133 G N -0.326 107.630 108.800 -1.407 0.000 2.489 133 G HA2 0.360 4.320 3.960 -0.000 0.000 0.271 133 G HA3 0.360 4.320 3.960 -0.000 0.000 0.271 133 G C 0.218 174.886 174.900 -0.387 0.000 1.427 133 G CA 0.352 44.962 45.100 -0.816 0.000 1.057 133 G HN 0.378 nan 8.290 nan 0.000 0.532 134 S N -1.128 114.566 115.700 -0.010 0.000 2.465 134 S HA 0.203 4.673 4.470 -0.000 0.000 0.279 134 S C 1.304 176.025 174.600 0.202 0.000 1.201 134 S CA -0.463 57.780 58.200 0.072 0.000 1.053 134 S CB 0.798 64.024 63.200 0.044 0.000 0.953 134 S HN 0.504 nan 8.310 nan 0.000 0.488 135 K N 3.396 123.891 120.400 0.157 0.000 2.097 135 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 135 K C 1.911 178.500 176.600 -0.017 0.000 1.050 135 K CA 1.450 57.805 56.287 0.114 0.000 0.938 135 K CB -0.059 32.482 32.500 0.069 0.000 0.718 135 K HN 0.792 nan 8.250 nan 0.000 0.442 136 E N 1.006 121.162 120.200 -0.072 0.000 2.077 136 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 136 E C 1.715 178.123 176.600 -0.319 0.000 0.989 136 E CA 1.029 57.286 56.400 -0.239 0.000 0.800 136 E CB 0.270 29.826 29.700 -0.241 0.000 0.746 136 E HN 0.159 nan 8.360 nan 0.000 0.452 137 E N 0.552 120.687 120.200 -0.108 0.000 2.106 137 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 137 E C 2.126 178.747 176.600 0.034 0.000 0.984 137 E CA 0.499 56.897 56.400 -0.002 0.000 0.806 137 E CB -0.371 29.373 29.700 0.073 0.000 0.750 137 E HN 0.265 nan 8.360 nan 0.000 0.458 138 L N 1.019 122.253 121.223 0.018 0.000 2.017 138 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 138 L C 2.190 179.028 176.870 -0.054 0.000 1.073 138 L CA 2.161 56.969 54.840 -0.055 0.000 0.745 138 L CB -0.868 41.081 42.059 -0.183 0.000 0.894 138 L HN 0.054 nan 8.230 nan 0.000 0.432 139 A N -1.296 121.483 122.820 -0.069 0.000 1.883 139 A HA -0.284 4.035 4.320 -0.000 0.000 0.217 139 A C 2.197 179.828 177.584 0.079 0.000 1.186 139 A CA 2.030 54.048 52.037 -0.032 0.000 0.624 139 A CB -1.220 17.736 19.000 -0.072 0.000 0.822 139 A HN 0.740 nan 8.150 nan 0.000 0.444 140 H N -0.154 118.925 119.070 0.015 0.000 2.421 140 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 140 H C 2.629 177.973 175.328 0.027 0.000 1.087 140 H CA 1.139 57.198 56.048 0.017 0.000 1.330 140 H CB 0.096 29.871 29.762 0.021 0.000 1.388 140 H HN 0.720 nan 8.280 nan 0.000 0.526 141 S N 1.248 117.056 115.700 0.180 0.000 2.447 141 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 141 S C 1.691 176.406 174.600 0.191 0.000 1.006 141 S CA 1.052 59.373 58.200 0.202 0.000 0.957 141 S CB -0.530 62.847 63.200 0.295 0.000 0.773 141 S HN 0.588 nan 8.310 nan 0.000 0.507 142 I N -3.070 117.564 120.570 0.106 0.000 3.914 142 I HA 0.626 4.796 4.170 -0.000 0.000 0.333 142 I C 1.128 177.247 176.117 0.003 0.000 1.449 142 I CA -0.107 61.208 61.300 0.025 0.000 1.135 142 I CB -0.310 37.743 38.000 0.088 0.000 1.073 142 I HN 0.296 nan 8.210 nan 0.000 0.401 143 G N 1.786 110.601 108.800 0.025 0.000 2.147 143 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 143 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 143 G C -0.133 174.794 174.900 0.045 0.000 1.005 143 G CA 0.447 45.553 45.100 0.011 0.000 0.713 143 G HN 0.446 nan 8.290 nan 0.000 0.515 144 L N -0.961 120.314 121.223 0.088 0.000 2.260 144 L HA 0.784 5.124 4.340 -0.000 0.000 0.265 144 L C 0.244 177.211 176.870 0.162 0.000 1.015 144 L CA -1.317 53.577 54.840 0.090 0.000 0.826 144 L CB 1.114 43.208 42.059 0.059 0.000 1.373 144 L HN -0.032 nan 8.230 nan 0.000 0.450 145 E N -0.245 120.020 120.200 0.108 0.000 2.264 145 E HA 0.157 4.506 4.350 -0.000 0.000 0.260 145 E C 0.443 177.055 176.600 0.021 0.000 0.961 145 E CA -0.545 55.921 56.400 0.110 0.000 0.834 145 E CB 2.249 32.008 29.700 0.099 0.000 1.230 145 E HN 0.280 nan 8.360 nan 0.000 0.412 146 V N 1.876 121.775 119.914 -0.024 0.000 2.594 146 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 146 V C 1.423 177.506 176.094 -0.020 0.000 1.069 146 V CA 2.244 64.516 62.300 -0.048 0.000 1.082 146 V CB -0.463 31.318 31.823 -0.070 0.000 0.680 146 V HN 0.541 nan 8.190 nan 0.000 0.469 147 N N -1.140 117.557 118.700 -0.005 0.000 2.449 147 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 147 N C 0.925 176.434 175.510 -0.002 0.000 1.161 147 N CA 0.756 53.805 53.050 -0.002 0.000 0.863 147 N CB -0.297 38.191 38.487 0.002 0.000 0.980 147 N HN 0.450 nan 8.380 nan 0.000 0.458 148 D N 0.399 120.799 120.400 0.000 0.000 2.333 148 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 148 D C 0.569 176.863 176.300 -0.010 0.000 0.984 148 D CA 0.092 54.092 54.000 -0.000 0.000 0.873 148 D CB 0.656 41.462 40.800 0.010 0.000 0.935 148 D HN 0.320 nan 8.370 nan 0.000 0.521 149 L N 1.189 122.401 121.223 -0.018 0.000 2.452 149 L HA 0.105 4.445 4.340 -0.000 0.000 0.267 149 L C 0.641 177.498 176.870 -0.021 0.000 1.188 149 L CA -0.423 54.401 54.840 -0.027 0.000 0.821 149 L CB 0.529 42.567 42.059 -0.036 0.000 1.102 149 L HN -0.213 nan 8.230 nan 0.000 0.470 150 D N 1.234 121.620 120.400 -0.023 0.000 2.365 150 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 150 D C 0.859 177.150 176.300 -0.014 0.000 1.190 150 D CA -0.426 53.565 54.000 -0.015 0.000 0.867 150 D CB 1.596 42.390 40.800 -0.010 0.000 1.050 150 D HN 0.331 nan 8.370 nan 0.000 0.491 151 V N 2.041 121.949 119.914 -0.011 0.000 2.913 151 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 151 V C 1.513 177.602 176.094 -0.009 0.000 1.098 151 V CA 1.392 63.687 62.300 -0.009 0.000 1.121 151 V CB -0.454 31.365 31.823 -0.007 0.000 0.714 151 V HN 0.374 nan 8.190 nan 0.000 0.487 152 S N 0.426 116.122 115.700 -0.006 0.000 2.522 152 S HA 0.373 4.843 4.470 -0.000 0.000 0.227 152 S C 0.570 175.165 174.600 -0.008 0.000 0.986 152 S CA 0.411 58.608 58.200 -0.005 0.000 0.929 152 S CB -0.332 62.867 63.200 -0.002 0.000 0.769 152 S HN 0.553 nan 8.310 nan 0.000 0.529 153 L N 2.308 123.527 121.223 -0.006 0.000 2.381 153 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 153 L C -2.656 174.188 176.870 -0.042 0.000 0.997 153 L CA -2.500 52.334 54.840 -0.010 0.000 0.818 153 L CB 2.199 44.304 42.059 0.076 0.000 1.310 153 L HN -0.121 nan 8.230 nan 0.000 0.416 154 P HA 0.257 nan 4.420 nan 0.000 0.279 154 P C -0.733 176.520 177.300 -0.078 0.000 1.239 154 P CA -0.201 62.808 63.100 -0.151 0.000 0.789 154 P CB 0.967 32.467 31.700 -0.333 0.000 0.933 155 I N 2.869 123.416 120.570 -0.039 0.000 2.371 155 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 155 I C 0.689 176.811 176.117 0.010 0.000 1.028 155 I CA -0.421 60.839 61.300 -0.067 0.000 1.345 155 I CB 0.889 38.822 38.000 -0.112 0.000 1.407 155 I HN 0.168 nan 8.210 nan 0.000 0.501 156 V N 3.367 123.287 119.914 0.010 0.000 3.049 156 V HA 0.491 4.611 4.120 -0.000 0.000 0.309 156 V C -1.087 175.103 176.094 0.160 0.000 1.148 156 V CA -1.002 61.401 62.300 0.172 0.000 0.990 156 V CB 1.618 33.640 31.823 0.332 0.000 1.039 156 V HN 0.449 nan 8.190 nan 0.000 0.430 157 Y N 1.597 122.111 120.300 0.356 0.000 2.319 157 Y HA 0.743 5.293 4.550 -0.000 0.000 0.328 157 Y C 1.071 177.369 175.900 0.664 0.000 1.133 157 Y CA 1.047 59.399 58.100 0.420 0.000 1.265 157 Y CB 1.569 40.185 38.460 0.259 0.000 1.218 157 Y HN 1.115 nan 8.280 nan 0.000 0.508 158 G N 0.705 109.931 108.800 0.709 0.000 2.667 158 G HA2 0.514 4.474 3.960 -0.000 0.000 0.298 158 G HA3 0.514 4.474 3.960 -0.000 0.000 0.298 158 G C -1.572 173.235 174.900 -0.155 0.000 1.377 158 G CA -0.809 44.447 45.100 0.259 0.000 0.964 158 G HN 0.543 nan 8.290 nan 0.000 0.493 159 S N -0.594 114.676 115.700 -0.717 0.000 2.575 159 S HA 0.622 5.092 4.470 -0.000 0.000 0.278 159 S C 0.286 174.528 174.600 -0.597 0.000 1.139 159 S CA 0.084 57.776 58.200 -0.846 0.000 0.954 159 S CB 1.587 63.735 63.200 -1.753 0.000 1.054 159 S HN 1.273 nan 8.310 nan 0.000 0.483 160 T N 0.885 115.207 114.554 -0.386 0.000 3.293 160 T HA 0.598 4.948 4.350 -0.000 0.000 0.276 160 T C 1.077 175.646 174.700 -0.219 0.000 1.003 160 T CA 0.322 62.260 62.100 -0.269 0.000 0.916 160 T CB 0.196 68.958 68.868 -0.176 0.000 1.134 160 T HN 1.394 nan 8.240 nan 0.000 0.530 161 G N 1.083 109.716 108.800 -0.278 0.000 3.382 161 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 161 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 161 G C -0.436 174.351 174.900 -0.188 0.000 1.025 161 G CA -0.600 44.385 45.100 -0.191 0.000 0.869 161 G HN 0.493 nan 8.290 nan 0.000 0.458 162 N N -0.464 118.111 118.700 -0.209 0.000 2.235 162 N HA 0.410 5.150 4.740 -0.000 0.000 0.293 162 N C -1.514 173.919 175.510 -0.129 0.000 1.083 162 N CA -0.515 52.471 53.050 -0.107 0.000 0.801 162 N CB 1.743 40.239 38.487 0.015 0.000 1.559 162 N HN 0.191 nan 8.380 nan 0.000 0.472 163 W N 0.906 122.250 121.300 0.073 0.000 2.311 163 W HA 0.323 4.983 4.660 -0.000 0.000 0.310 163 W C 0.990 177.598 176.519 0.148 0.000 1.274 163 W CA 0.104 57.512 57.345 0.105 0.000 1.215 163 W CB 1.148 30.670 29.460 0.103 0.000 1.227 163 W HN 0.191 nan 8.180 nan 0.000 0.523 164 T N 2.204 116.998 114.554 0.399 0.000 2.901 164 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 164 T C -1.255 173.600 174.700 0.258 0.000 1.084 164 T CA -0.661 61.608 62.100 0.283 0.000 1.008 164 T CB 1.079 70.072 68.868 0.208 0.000 1.170 164 T HN 0.026 nan 8.240 nan 0.000 0.509 165 V N 4.743 124.700 119.914 0.072 0.000 2.350 165 V HA 0.439 4.559 4.120 -0.000 0.000 0.276 165 V C -0.020 176.002 176.094 -0.119 0.000 1.028 165 V CA -0.936 61.297 62.300 -0.113 0.000 0.860 165 V CB 1.057 32.650 31.823 -0.384 0.000 0.990 165 V HN 0.686 nan 8.190 nan 0.000 0.453 166 I N 5.906 126.418 120.570 -0.097 0.000 2.379 166 I HA 0.200 4.369 4.170 -0.000 0.000 0.290 166 I C 0.073 176.032 176.117 -0.263 0.000 1.063 166 I CA 0.128 61.310 61.300 -0.197 0.000 1.351 166 I CB 1.224 39.015 38.000 -0.348 0.000 1.410 166 I HN 0.282 nan 8.210 nan 0.000 0.505 167 V N 9.570 129.339 119.914 -0.241 0.000 2.284 167 V HA 0.260 4.380 4.120 -0.000 0.000 0.274 167 V C -2.268 173.724 176.094 -0.170 0.000 1.023 167 V CA -1.740 60.424 62.300 -0.227 0.000 0.808 167 V CB 1.364 33.047 31.823 -0.235 0.000 1.035 167 V HN 0.557 nan 8.190 nan 0.000 0.445 168 P HA 0.183 nan 4.420 nan 0.000 0.271 168 P C -0.291 176.973 177.300 -0.060 0.000 1.226 168 P CA 0.310 63.356 63.100 -0.090 0.000 0.765 168 P CB 0.928 32.601 31.700 -0.045 0.000 0.835 169 V N 1.334 121.223 119.914 -0.042 0.000 3.103 169 V HA 0.436 4.556 4.120 -0.000 0.000 0.318 169 V C 1.271 177.353 176.094 -0.020 0.000 1.114 169 V CA -0.696 61.588 62.300 -0.028 0.000 1.020 169 V CB 2.080 33.892 31.823 -0.019 0.000 1.085 169 V HN 0.269 nan 8.190 nan 0.000 0.446 170 K N 1.311 121.699 120.400 -0.020 0.000 2.057 170 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 170 K C 0.349 176.929 176.600 -0.033 0.000 1.049 170 K CA 2.230 58.505 56.287 -0.021 0.000 0.931 170 K CB -0.147 32.342 32.500 -0.019 0.000 0.714 170 K HN 1.028 nan 8.250 nan 0.000 0.440 171 N N -2.783 115.889 118.700 -0.045 0.000 3.339 171 N HA 0.032 4.772 4.740 -0.000 0.000 0.275 171 N C 0.216 175.656 175.510 -0.116 0.000 1.514 171 N CA -0.676 52.325 53.050 -0.082 0.000 0.879 171 N CB 0.107 38.546 38.487 -0.079 0.000 1.557 171 N HN -0.218 nan 8.380 nan 0.000 0.524 172 L N -0.430 120.668 121.223 -0.208 0.000 2.141 172 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 172 L C 0.868 177.665 176.870 -0.121 0.000 1.094 172 L CA 1.354 56.020 54.840 -0.290 0.000 0.763 172 L CB -0.516 41.193 42.059 -0.584 0.000 0.908 172 L HN 0.557 nan 8.230 nan 0.000 0.437 173 D N -0.142 120.210 120.400 -0.081 0.000 2.149 173 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 173 D C 2.326 178.623 176.300 -0.004 0.000 0.990 173 D CA 1.095 55.080 54.000 -0.024 0.000 0.839 173 D CB -0.148 40.639 40.800 -0.021 0.000 0.948 173 D HN 0.097 nan 8.370 nan 0.000 0.460 174 V N 0.431 120.337 119.914 -0.013 0.000 2.307 174 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 174 V C 2.686 178.799 176.094 0.033 0.000 1.045 174 V CA 1.246 63.552 62.300 0.009 0.000 1.024 174 V CB -0.507 31.317 31.823 0.001 0.000 0.651 174 V HN 0.296 nan 8.190 nan 0.000 0.449 175 C N -0.023 119.294 119.300 0.027 0.000 2.413 175 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 175 C C 2.641 177.694 174.990 0.104 0.000 1.265 175 C CA 1.030 60.094 59.018 0.078 0.000 1.752 175 C CB -1.096 26.701 27.740 0.094 0.000 1.998 175 C HN 0.623 nan 8.230 nan 0.000 0.489 176 E N -0.023 120.224 120.200 0.079 0.000 2.204 176 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 176 E C 1.269 177.910 176.600 0.068 0.000 0.990 176 E CA 0.609 57.059 56.400 0.082 0.000 0.821 176 E CB 0.060 29.806 29.700 0.076 0.000 0.750 176 E HN 0.647 nan 8.360 nan 0.000 0.477 180 P HA 0.089 nan 4.420 nan 0.000 0.276 180 P C -0.767 176.318 177.300 -0.359 0.000 1.235 180 P CA -0.279 62.459 63.100 -0.604 0.000 0.772 180 P CB 0.609 31.733 31.700 -0.960 0.000 0.871 181 N N 3.083 121.614 118.700 -0.281 0.000 3.194 181 N HA 0.056 4.796 4.740 -0.000 0.000 0.271 181 N C 0.512 175.617 175.510 -0.676 0.000 1.308 181 N CA -0.260 52.599 53.050 -0.318 0.000 1.042 181 N CB -0.737 37.660 38.487 -0.150 0.000 1.310 181 N HN 0.135 nan 8.380 nan 0.000 0.502 182 N N 0.811 118.960 118.700 -0.918 0.000 2.205 182 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 182 N C 0.952 175.894 175.510 -0.947 0.000 1.015 182 N CA 1.188 53.327 53.050 -1.519 0.000 0.862 182 N CB 0.081 38.105 38.487 -0.771 0.000 0.986 182 N HN 0.584 nan 8.380 nan 0.000 0.429 183 E N -0.009 119.882 120.200 -0.516 0.000 2.265 183 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 183 E C 1.579 178.043 176.600 -0.226 0.000 0.996 183 E CA 1.176 57.384 56.400 -0.320 0.000 0.832 183 E CB -0.005 29.567 29.700 -0.214 0.000 0.756 183 E HN 0.474 nan 8.360 nan 0.000 0.491 184 V N -2.056 117.736 119.914 -0.203 0.000 3.608 184 V HA -0.015 4.105 4.120 -0.000 0.000 0.269 184 V C 1.631 177.815 176.094 0.151 0.000 1.245 184 V CA 0.281 62.570 62.300 -0.019 0.000 1.138 184 V CB -0.558 31.277 31.823 0.019 0.000 0.841 184 V HN -0.022 nan 8.190 nan 0.000 0.451 185 F N 1.732 121.666 119.950 -0.026 0.000 2.091 185 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 185 F C 0.258 176.094 175.800 0.061 0.000 1.103 185 F CA 1.216 59.224 58.000 0.013 0.000 1.228 185 F CB -2.665 36.340 39.000 0.009 0.000 0.984 185 F HN 0.330 nan 8.300 nan 0.000 0.477 186 P HA -0.153 nan 4.420 nan 0.000 0.217 186 P C 1.851 179.260 177.300 0.181 0.000 1.148 186 P CA 2.384 65.616 63.100 0.220 0.000 0.828 186 P CB -0.270 31.543 31.700 0.187 0.000 0.783 187 S N -1.885 113.904 115.700 0.149 0.000 2.428 187 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 187 S C 1.836 176.521 174.600 0.142 0.000 1.014 187 S CA 0.970 59.244 58.200 0.123 0.000 0.957 187 S CB -1.377 61.878 63.200 0.093 0.000 0.784 187 S HN -0.018 nan 8.310 nan 0.000 0.499 188 V N 1.251 121.274 119.914 0.182 0.000 2.599 188 V HA 0.261 4.381 4.120 -0.000 0.000 0.245 188 V C 1.137 177.409 176.094 0.296 0.000 1.046 188 V CA 0.779 63.206 62.300 0.211 0.000 1.065 188 V CB -0.534 31.401 31.823 0.187 0.000 0.703 188 V HN 0.470 nan 8.190 nan 0.000 0.464 189 L N 1.356 122.750 121.223 0.285 0.000 2.598 189 L HA 0.256 4.596 4.340 -0.000 0.000 0.241 189 L C 1.469 178.518 176.870 0.298 0.000 1.244 189 L CA -0.342 54.732 54.840 0.389 0.000 1.198 189 L CB 0.138 42.410 42.059 0.355 0.000 1.448 189 L HN 0.137 nan 8.230 nan 0.000 0.406 190 K N 0.840 121.372 120.400 0.220 0.000 2.063 190 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 190 K C 1.785 178.404 176.600 0.032 0.000 1.048 190 K CA 1.350 57.697 56.287 0.100 0.000 0.928 190 K CB 0.163 32.691 32.500 0.046 0.000 0.713 190 K HN 0.367 nan 8.250 nan 0.000 0.442 191 E N 0.694 120.900 120.200 0.009 0.000 2.072 191 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 191 E C 0.293 176.670 176.600 -0.371 0.000 0.985 191 E CA 0.908 57.181 56.400 -0.212 0.000 0.801 191 E CB 0.268 29.780 29.700 -0.314 0.000 0.750 191 E HN 0.283 nan 8.360 nan 0.000 0.452 192 I N 0.587 120.926 120.570 -0.384 0.000 2.796 192 I HA 0.205 4.375 4.170 -0.000 0.000 0.279 192 I C -2.148 173.988 176.117 0.031 0.000 1.289 192 I CA -1.598 59.509 61.300 -0.322 0.000 1.021 192 I CB 1.766 39.379 38.000 -0.645 0.000 1.414 192 I HN -0.098 nan 8.210 nan 0.000 0.562 193 P HA -0.124 nan 4.420 nan 0.000 0.222 193 P C 0.909 178.418 177.300 0.348 0.000 1.147 193 P CA 1.259 64.488 63.100 0.216 0.000 0.790 193 P CB 0.009 31.823 31.700 0.190 0.000 0.780 194 N N -0.969 117.899 118.700 0.280 0.000 2.235 194 N HA 0.129 4.869 4.740 -0.000 0.000 0.209 194 N C 0.196 175.905 175.510 0.332 0.000 1.122 194 N CA -0.303 52.982 53.050 0.392 0.000 0.845 194 N CB -0.358 38.224 38.487 0.159 0.000 1.004 194 N HN -0.106 nan 8.380 nan 0.000 0.499 195 A N 0.904 123.903 122.820 0.298 0.000 2.386 195 A HA 0.457 4.777 4.320 -0.000 0.000 0.248 195 A C 0.741 178.484 177.584 0.264 0.000 1.082 195 A CA -0.309 51.916 52.037 0.313 0.000 0.789 195 A CB 0.119 19.349 19.000 0.385 0.000 1.025 195 A HN 0.513 nan 8.150 nan 0.000 0.490 196 S N 0.817 116.653 115.700 0.227 0.000 2.624 196 S HA 0.643 5.113 4.470 -0.000 0.000 0.263 196 S C -0.151 174.422 174.600 -0.046 0.000 1.287 196 S CA -0.402 57.861 58.200 0.104 0.000 0.990 196 S CB 0.432 63.647 63.200 0.024 0.000 0.950 196 S HN 0.501 nan 8.310 nan 0.000 0.561 197 I N 1.023 121.478 120.570 -0.192 0.000 2.436 197 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 197 I C -0.768 175.194 176.117 -0.259 0.000 1.010 197 I CA -0.389 60.748 61.300 -0.272 0.000 1.098 197 I CB 1.607 39.298 38.000 -0.515 0.000 1.266 197 I HN 0.799 nan 8.210 nan 0.000 0.434 198 H N 7.001 125.908 119.070 -0.270 0.000 2.541 198 H HA 0.389 4.945 4.556 -0.000 0.000 0.246 198 H C -2.637 172.545 175.328 -0.243 0.000 1.341 198 H CA -1.728 54.166 56.048 -0.256 0.000 1.469 198 H CB 0.998 30.699 29.762 -0.101 0.000 1.472 198 H HN 0.255 nan 8.280 nan 0.000 0.503 199 P HA 0.099 nan 4.420 nan 0.000 0.269 199 P C -0.482 176.738 177.300 -0.134 0.000 1.209 199 P CA -0.013 62.976 63.100 -0.184 0.000 0.776 199 P CB 0.938 32.548 31.700 -0.150 0.000 0.876 200 I N -0.416 120.105 120.570 -0.081 0.000 2.969 200 I HA 0.824 4.994 4.170 -0.000 0.000 0.307 200 I C -0.978 175.139 176.117 0.001 0.000 1.149 200 I CA -1.147 60.134 61.300 -0.031 0.000 1.008 200 I CB 2.246 40.208 38.000 -0.063 0.000 1.232 200 I HN 0.462 nan 8.210 nan 0.000 0.435 201 C N 2.457 121.789 119.300 0.052 0.000 3.241 201 C HA 0.556 5.016 4.460 -0.000 0.000 0.312 201 C C 0.892 175.917 174.990 0.058 0.000 1.350 201 C CA -0.812 58.228 59.018 0.037 0.000 1.415 201 C CB 1.108 28.848 27.740 0.001 0.000 1.770 201 C HN 1.004 nan 8.230 nan 0.000 0.466 202 L N 0.508 121.759 121.223 0.047 0.000 2.341 202 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 202 L C 1.444 178.315 176.870 0.002 0.000 1.115 202 L CA 0.781 55.657 54.840 0.059 0.000 0.820 202 L CB -0.367 41.739 42.059 0.078 0.000 0.944 202 L HN 0.867 nan 8.230 nan 0.000 0.452 203 E N 1.612 121.784 120.200 -0.046 0.000 2.414 203 E HA 0.044 4.394 4.350 -0.000 0.000 0.263 203 E C -0.427 176.076 176.600 -0.162 0.000 1.000 203 E CA 0.065 56.396 56.400 -0.114 0.000 0.914 203 E CB 0.698 30.300 29.700 -0.162 0.000 0.948 203 E HN 0.126 nan 8.360 nan 0.000 0.444 204 T N 1.091 115.545 114.554 -0.165 0.000 2.906 204 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 204 T C 0.303 174.884 174.700 -0.199 0.000 1.075 204 T CA -0.702 61.308 62.100 -0.149 0.000 1.005 204 T CB 0.634 69.512 68.868 0.015 0.000 1.136 204 T HN 0.421 nan 8.240 nan 0.000 0.498 205 Y N 0.310 120.596 120.300 -0.024 0.000 2.286 205 Y HA 0.163 4.713 4.550 -0.000 0.000 0.293 205 Y C 0.907 176.813 175.900 0.011 0.000 1.124 205 Y CA 0.583 58.672 58.100 -0.017 0.000 1.178 205 Y CB 0.008 38.464 38.460 -0.006 0.000 1.010 205 Y HN 0.580 nan 8.280 nan 0.000 0.536 206 D N 0.158 120.671 120.400 0.188 0.000 2.210 206 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 206 D C 0.958 177.307 176.300 0.081 0.000 1.062 206 D CA -0.123 53.950 54.000 0.122 0.000 0.891 206 D CB 1.155 42.023 40.800 0.114 0.000 1.186 206 D HN 0.110 nan 8.370 nan 0.000 0.432 207 E N 1.378 121.617 120.200 0.065 0.000 2.072 207 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 207 E C 1.013 177.648 176.600 0.057 0.000 0.985 207 E CA 1.024 57.453 56.400 0.049 0.000 0.801 207 E CB 0.073 29.797 29.700 0.040 0.000 0.750 207 E HN 0.255 nan 8.360 nan 0.000 0.452 208 K N 0.297 120.735 120.400 0.063 0.000 2.487 208 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 208 K C 0.158 176.823 176.600 0.108 0.000 1.027 208 K CA 0.024 56.353 56.287 0.070 0.000 1.054 208 K CB 0.365 32.888 32.500 0.038 0.000 0.824 208 K HN -0.125 nan 8.250 nan 0.000 0.510 209 V N 1.033 121.017 119.914 0.117 0.000 2.532 209 V HA 0.207 4.327 4.120 -0.000 0.000 0.295 209 V C 0.313 176.530 176.094 0.204 0.000 1.041 209 V CA -0.927 61.442 62.300 0.116 0.000 0.926 209 V CB 1.424 33.290 31.823 0.071 0.000 0.992 209 V HN 0.289 nan 8.190 nan 0.000 0.457 213 G N 2.813 111.300 108.800 -0.521 0.000 2.694 213 G HA2 0.619 4.579 3.960 -0.000 0.000 0.290 213 G HA3 0.619 4.579 3.960 -0.000 0.000 0.290 213 G C -1.383 173.156 174.900 -0.603 0.000 1.386 213 G CA -0.802 44.100 45.100 -0.330 0.000 0.872 213 G HN 0.511 nan 8.290 nan 0.000 0.475 214 R N -0.904 119.150 120.500 -0.743 0.000 2.744 214 R HA 0.437 4.777 4.340 -0.000 0.000 0.279 214 R C -1.702 173.860 176.300 -1.230 0.000 0.977 214 R CA -0.916 54.708 56.100 -0.794 0.000 0.906 214 R CB 2.434 32.321 30.300 -0.689 0.000 1.197 214 R HN 0.684 nan 8.270 nan 0.000 0.463 215 H N 1.949 120.451 119.070 -0.947 0.000 2.646 215 H HA 0.384 4.940 4.556 -0.000 0.000 0.328 215 H C -1.387 173.726 175.328 -0.358 0.000 0.998 215 H CA -0.379 55.294 56.048 -0.626 0.000 1.225 215 H CB 0.443 30.111 29.762 -0.156 0.000 1.457 215 H HN 0.233 nan 8.280 nan 0.000 0.505 216 F N 2.697 122.457 119.950 -0.317 0.000 2.411 216 F HA 0.354 4.880 4.527 -0.000 0.000 0.352 216 F C 0.683 176.461 175.800 -0.035 0.000 1.123 216 F CA -0.817 57.144 58.000 -0.065 0.000 1.044 216 F CB 1.415 40.481 39.000 0.111 0.000 1.135 216 F HN 0.426 nan 8.300 nan 0.000 0.461 217 S N 1.002 116.869 115.700 0.278 0.000 2.584 217 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 217 S C 0.364 175.136 174.600 0.286 0.000 1.346 217 S CA -0.777 57.566 58.200 0.237 0.000 1.018 217 S CB 0.676 64.000 63.200 0.207 0.000 0.899 217 S HN 0.736 nan 8.310 nan 0.000 0.542 218 S N 1.143 117.006 115.700 0.273 0.000 2.596 218 S HA 0.343 4.812 4.470 -0.000 0.000 0.260 218 S C 1.356 176.023 174.600 0.111 0.000 1.336 218 S CA -0.314 58.068 58.200 0.304 0.000 0.993 218 S CB 0.374 63.778 63.200 0.340 0.000 0.923 218 S HN 0.841 nan 8.310 nan 0.000 0.567 219 A N 0.573 123.363 122.820 -0.050 0.000 2.019 219 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 219 A C 1.428 178.778 177.584 -0.391 0.000 1.164 219 A CA 1.053 52.865 52.037 -0.376 0.000 0.644 219 A CB -1.033 17.598 19.000 -0.614 0.000 0.805 219 A HN 0.907 nan 8.150 nan 0.000 0.449 220 Y N -0.619 119.725 120.300 0.074 0.000 2.461 220 Y HA 0.509 5.059 4.550 -0.000 0.000 0.277 220 Y C 1.260 177.207 175.900 0.079 0.000 1.182 220 Y CA -0.137 58.003 58.100 0.066 0.000 1.276 220 Y CB -0.188 38.313 38.460 0.069 0.000 1.087 220 Y HN 0.319 nan 8.280 nan 0.000 0.519 221 A N 0.052 122.976 122.820 0.174 0.000 2.279 221 A HA 0.631 4.951 4.320 -0.000 0.000 0.303 221 A C 1.403 179.047 177.584 0.100 0.000 1.108 221 A CA -0.049 52.083 52.037 0.158 0.000 0.830 221 A CB 0.368 19.471 19.000 0.173 0.000 1.106 221 A HN 0.373 nan 8.150 nan 0.000 0.493 222 G N -0.203 108.662 108.800 0.109 0.000 3.314 222 G HA2 0.391 4.351 3.960 -0.000 0.000 0.238 222 G HA3 0.391 4.351 3.960 -0.000 0.000 0.238 222 G C 0.470 175.408 174.900 0.063 0.000 1.184 222 G CA 0.823 45.968 45.100 0.075 0.000 0.806 222 G HN 1.089 nan 8.290 nan 0.000 0.536 223 T N -3.142 111.456 114.554 0.074 0.000 2.926 223 T HA 0.625 4.974 4.350 -0.000 0.000 0.289 223 T C 0.962 175.699 174.700 0.061 0.000 1.054 223 T CA -0.785 61.359 62.100 0.074 0.000 1.015 223 T CB 2.043 70.974 68.868 0.105 0.000 1.167 223 T HN -0.131 nan 8.240 nan 0.000 0.526 224 I N -0.402 120.209 120.570 0.067 0.000 3.300 224 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 224 I C 0.799 177.024 176.117 0.180 0.000 1.172 224 I CA -0.002 61.335 61.300 0.062 0.000 1.431 224 I CB 0.400 38.408 38.000 0.014 0.000 1.240 224 I HN 0.747 nan 8.210 nan 0.000 0.453 225 E N 0.954 121.266 120.200 0.186 0.000 2.304 225 E HA 0.220 4.570 4.350 -0.000 0.000 0.277 225 E C -1.694 175.000 176.600 0.156 0.000 0.898 225 E CA -0.574 55.970 56.400 0.239 0.000 0.764 225 E CB 2.060 31.923 29.700 0.271 0.000 1.216 225 E HN -0.021 nan 8.360 nan 0.000 0.419 226 D N 4.452 124.955 120.400 0.172 0.000 2.177 226 D HA 0.287 4.927 4.640 -0.000 0.000 0.247 226 D C -1.524 174.779 176.300 0.006 0.000 1.063 226 D CA -2.166 51.884 54.000 0.083 0.000 0.867 226 D CB 1.767 42.619 40.800 0.087 0.000 1.168 226 D HN 0.194 nan 8.370 nan 0.000 0.445 227 P HA -0.056 nan 4.420 nan 0.000 0.215 227 P C -0.416 176.847 177.300 -0.062 0.000 1.157 227 P CA 0.597 63.669 63.100 -0.046 0.000 0.859 227 P CB 0.411 32.084 31.700 -0.045 0.000 0.786 228 V N -0.802 119.066 119.914 -0.077 0.000 2.624 228 V HA 0.243 4.363 4.120 -0.000 0.000 0.294 228 V C -0.790 175.220 176.094 -0.139 0.000 1.077 228 V CA -0.481 61.766 62.300 -0.088 0.000 0.905 228 V CB 1.635 33.464 31.823 0.010 0.000 1.025 228 V HN -0.124 nan 8.190 nan 0.000 0.440 229 T N 3.197 117.607 114.554 -0.239 0.000 2.821 229 T HA 0.418 4.768 4.350 -0.000 0.000 0.307 229 T C 1.229 175.721 174.700 -0.347 0.000 1.034 229 T CA 0.254 62.178 62.100 -0.293 0.000 0.953 229 T CB 1.656 70.229 68.868 -0.490 0.000 0.968 229 T HN 0.870 nan 8.240 nan 0.000 0.462 230 G N 2.368 111.012 108.800 -0.260 0.000 2.402 230 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 230 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 230 G C 1.758 176.548 174.900 -0.184 0.000 1.162 230 G CA 1.329 46.248 45.100 -0.300 0.000 0.777 230 G HN 0.728 nan 8.290 nan 0.000 0.539 231 T N 0.253 114.733 114.554 -0.124 0.000 2.652 231 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 231 T C 2.594 177.191 174.700 -0.172 0.000 1.039 231 T CA 2.042 64.071 62.100 -0.119 0.000 1.153 231 T CB -0.669 68.149 68.868 -0.082 0.000 0.863 231 T HN 0.363 nan 8.240 nan 0.000 0.428 232 A N 1.453 124.133 122.820 -0.233 0.000 1.969 232 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 232 A C 2.685 180.043 177.584 -0.377 0.000 1.169 232 A CA 1.796 53.641 52.037 -0.320 0.000 0.635 232 A CB -1.014 17.708 19.000 -0.464 0.000 0.810 232 A HN 0.545 nan 8.150 nan 0.000 0.445 233 S N -0.253 115.240 115.700 -0.344 0.000 2.368 233 S HA -0.070 4.399 4.470 -0.000 0.000 0.225 233 S C 2.083 176.569 174.600 -0.190 0.000 1.030 233 S CA 1.108 59.133 58.200 -0.291 0.000 0.999 233 S CB -0.651 62.350 63.200 -0.332 0.000 0.844 233 S HN 0.765 nan 8.310 nan 0.000 0.459 234 G N 1.859 110.565 108.800 -0.157 0.000 2.418 234 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 234 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 234 G C 0.797 175.664 174.900 -0.055 0.000 1.158 234 G CA 0.608 45.654 45.100 -0.090 0.000 0.771 234 G HN 0.375 nan 8.290 nan 0.000 0.545 238 A N 0.220 123.176 122.820 0.226 0.000 1.902 238 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 238 A C 2.020 179.869 177.584 0.441 0.000 1.181 238 A CA 2.101 54.331 52.037 0.321 0.000 0.623 238 A CB -0.720 18.478 19.000 0.330 0.000 0.818 238 A HN 0.720 nan 8.150 nan 0.000 0.443 239 Y N -1.547 119.012 120.300 0.431 0.000 2.145 239 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 239 Y C 2.269 178.323 175.900 0.257 0.000 1.145 239 Y CA 2.262 60.560 58.100 0.329 0.000 1.148 239 Y CB -0.499 38.164 38.460 0.339 0.000 0.981 239 Y HN 0.418 nan 8.280 nan 0.000 0.507 240 Y N 0.289 120.773 120.300 0.306 0.000 2.128 240 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 240 Y C 2.447 178.366 175.900 0.032 0.000 1.154 240 Y CA 1.820 60.020 58.100 0.166 0.000 1.149 240 Y CB -0.796 37.735 38.460 0.118 0.000 0.976 240 Y HN 0.179 nan 8.280 nan 0.000 0.505 241 A N -1.642 121.260 122.820 0.136 0.000 2.067 241 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 241 A C 2.075 179.645 177.584 -0.023 0.000 1.158 241 A CA 1.957 54.015 52.037 0.035 0.000 0.661 241 A CB -0.825 18.206 19.000 0.052 0.000 0.801 241 A HN 0.498 nan 8.150 nan 0.000 0.452 242 T N -2.488 111.953 114.554 -0.188 0.000 3.039 242 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 242 T C 1.152 175.419 174.700 -0.720 0.000 1.052 242 T CA 1.040 62.845 62.100 -0.492 0.000 1.125 242 T CB -0.156 68.252 68.868 -0.767 0.000 0.908 242 T HN 0.565 nan 8.240 nan 0.000 0.473 243 Y N -0.389 119.670 120.300 -0.402 0.000 2.467 243 Y HA 0.398 4.948 4.550 -0.000 0.000 0.259 243 Y C 1.906 177.626 175.900 -0.300 0.000 1.084 243 Y CA -0.355 57.491 58.100 -0.424 0.000 1.275 243 Y CB 0.484 38.493 38.460 -0.751 0.000 1.208 243 Y HN -0.032 nan 8.280 nan 0.000 0.511 244 V N -1.310 118.485 119.914 -0.197 0.000 2.721 244 V HA 0.146 4.266 4.120 -0.000 0.000 0.236 244 V C 0.163 176.042 176.094 -0.358 0.000 1.116 244 V CA 0.589 62.725 62.300 -0.273 0.000 1.148 244 V CB 0.350 31.946 31.823 -0.378 0.000 0.886 244 V HN -0.050 nan 8.190 nan 0.000 0.490 245 E N 0.666 120.557 120.200 -0.514 0.000 2.593 245 E HA 0.329 4.679 4.350 -0.000 0.000 0.232 245 E C -0.053 176.485 176.600 -0.103 0.000 1.026 245 E CA -0.095 56.118 56.400 -0.313 0.000 0.772 245 E CB 1.445 30.913 29.700 -0.387 0.000 1.310 245 E HN 0.412 nan 8.360 nan 0.000 0.413 246 K N 0.182 120.568 120.400 -0.025 0.000 2.361 246 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 246 K C 0.348 177.053 176.600 0.176 0.000 1.039 246 K CA 0.146 56.481 56.287 0.080 0.000 1.001 246 K CB 0.453 32.941 32.500 -0.020 0.000 0.795 246 K HN 0.052 nan 8.250 nan 0.000 0.495 247 D N 1.304 121.784 120.400 0.134 0.000 2.494 247 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 247 D C -1.088 175.343 176.300 0.219 0.000 1.153 247 D CA -0.369 53.692 54.000 0.101 0.000 0.954 247 D CB -0.252 40.577 40.800 0.048 0.000 1.034 247 D HN 0.007 nan 8.370 nan 0.000 0.518 248 F N -0.003 119.950 119.950 0.006 0.000 2.613 248 F HA 0.551 5.078 4.527 -0.000 0.000 0.310 248 F C -1.164 174.657 175.800 0.035 0.000 1.085 248 F CA -1.148 56.867 58.000 0.024 0.000 0.945 248 F CB 1.386 40.405 39.000 0.031 0.000 1.298 248 F HN -0.206 nan 8.300 nan 0.000 0.455 249 D N 2.531 122.975 120.400 0.073 0.000 2.303 249 D HA 0.213 4.853 4.640 -0.000 0.000 0.236 249 D C 0.565 176.974 176.300 0.182 0.000 1.068 249 D CA 0.505 54.506 54.000 0.003 0.000 0.830 249 D CB 1.063 41.893 40.800 0.051 0.000 1.109 249 D HN 1.030 nan 8.370 nan 0.000 0.496 250 H N 2.013 121.063 119.070 -0.034 0.000 4.919 250 H HA -0.312 4.244 4.556 -0.000 0.000 0.068 250 H C -0.432 175.061 175.328 0.275 0.000 0.578 250 H CA 2.310 58.407 56.048 0.081 0.000 1.013 250 H CB -0.147 29.655 29.762 0.068 0.000 0.454 250 H HN 0.690 nan 8.280 nan 0.000 0.774 254 L N -0.912 120.013 121.223 -0.497 0.000 2.479 254 L HA 0.790 5.130 4.340 -0.000 0.000 0.255 254 L C -1.403 175.175 176.870 -0.487 0.000 1.026 254 L CA -1.284 53.190 54.840 -0.610 0.000 0.842 254 L CB 1.866 43.514 42.059 -0.685 0.000 1.444 254 L HN 0.635 nan 8.230 nan 0.000 0.409 255 I N 2.322 122.627 120.570 -0.441 0.000 2.404 255 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 255 I C -0.169 175.831 176.117 -0.195 0.000 0.992 255 I CA -1.119 60.029 61.300 -0.254 0.000 1.149 255 I CB 2.045 39.951 38.000 -0.156 0.000 1.315 255 I HN 0.587 nan 8.210 nan 0.000 0.446 256 V N 2.822 122.637 119.914 -0.165 0.000 2.769 256 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 256 V C -0.513 175.525 176.094 -0.094 0.000 1.058 256 V CA -0.476 61.746 62.300 -0.129 0.000 0.952 256 V CB 1.748 33.476 31.823 -0.159 0.000 1.019 256 V HN 0.919 nan 8.190 nan 0.000 0.445 257 E N 2.598 122.763 120.200 -0.059 0.000 2.299 257 E HA 0.758 5.108 4.350 -0.000 0.000 0.265 257 E C -1.058 175.464 176.600 -0.130 0.000 0.911 257 E CA -0.964 55.415 56.400 -0.034 0.000 0.789 257 E CB 2.654 32.407 29.700 0.089 0.000 1.246 257 E HN 0.823 nan 8.360 nan 0.000 0.427 258 Q N 0.172 119.907 119.800 -0.109 0.000 2.426 258 Q HA 0.451 4.791 4.340 -0.000 0.000 0.278 258 Q C -0.361 175.589 176.000 -0.084 0.000 1.007 258 Q CA 0.092 55.789 55.803 -0.177 0.000 0.850 258 Q CB 1.787 30.435 28.738 -0.151 0.000 1.427 258 Q HN 1.021 nan 8.270 nan 0.000 0.391 259 G N 1.414 110.164 108.800 -0.084 0.000 2.195 259 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 259 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 259 G C 0.402 175.267 174.900 -0.058 0.000 0.990 259 G CA 0.522 45.587 45.100 -0.058 0.000 0.639 259 G HN 0.544 nan 8.290 nan 0.000 0.514 260 Q N 0.564 120.354 119.800 -0.016 0.000 2.124 260 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 260 Q C 2.150 178.020 176.000 -0.215 0.000 0.977 260 Q CA 1.967 57.684 55.803 -0.144 0.000 0.850 260 Q CB -0.228 28.328 28.738 -0.302 0.000 0.901 260 Q HN 0.689 nan 8.270 nan 0.000 0.429 261 E N 0.079 120.214 120.200 -0.108 0.000 2.338 261 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 261 E C 0.905 177.295 176.600 -0.350 0.000 1.007 261 E CA 0.804 57.116 56.400 -0.147 0.000 0.849 261 E CB -0.002 29.704 29.700 0.010 0.000 0.774 261 E HN 0.613 nan 8.360 nan 0.000 0.506 262 I N -3.426 116.942 120.570 -0.337 0.000 3.816 262 I HA 0.339 4.508 4.170 -0.000 0.000 0.334 262 I C -0.743 175.147 176.117 -0.378 0.000 1.551 262 I CA -0.433 60.606 61.300 -0.435 0.000 1.153 262 I CB -0.567 37.360 38.000 -0.123 0.000 1.197 262 I HN 0.041 nan 8.210 nan 0.000 0.439 263 H N -0.748 118.299 119.070 -0.039 0.000 3.022 263 H HA -0.092 4.464 4.556 -0.000 0.000 0.258 263 H C -0.139 175.160 175.328 -0.047 0.000 1.212 263 H CA 0.716 56.734 56.048 -0.051 0.000 1.126 263 H CB -1.350 28.390 29.762 -0.037 0.000 1.267 263 H HN 0.478 nan 8.280 nan 0.000 0.345 264 K N 0.536 120.931 120.400 -0.008 0.000 2.380 264 K HA 0.575 4.895 4.320 -0.000 0.000 0.243 264 K C -0.284 176.303 176.600 -0.022 0.000 1.071 264 K CA -0.746 55.536 56.287 -0.008 0.000 0.942 264 K CB 1.394 33.884 32.500 -0.015 0.000 1.324 264 K HN 0.105 nan 8.250 nan 0.000 0.517 265 D N -0.040 120.355 120.400 -0.010 0.000 2.752 265 D HA 0.237 4.877 4.640 -0.000 0.000 0.242 265 D C -0.896 175.413 176.300 0.015 0.000 1.295 265 D CA -0.163 53.838 54.000 0.002 0.000 0.846 265 D CB 0.295 41.097 40.800 0.003 0.000 1.454 265 D HN 0.603 nan 8.370 nan 0.000 0.535 266 G N 1.808 110.614 108.800 0.011 0.000 2.389 266 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 266 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 266 G C -0.399 174.506 174.900 0.008 0.000 1.137 266 G CA -0.710 44.403 45.100 0.023 0.000 0.870 266 G HN 0.291 nan 8.290 nan 0.000 0.496 267 R N 0.428 120.946 120.500 0.030 0.000 2.621 267 R HA 0.539 4.879 4.340 -0.000 0.000 0.284 267 R C -1.511 174.778 176.300 -0.019 0.000 0.998 267 R CA -0.748 55.358 56.100 0.008 0.000 0.895 267 R CB 2.832 33.173 30.300 0.068 0.000 1.195 267 R HN 0.344 nan 8.270 nan 0.000 0.450 268 V N 1.810 121.645 119.914 -0.132 0.000 2.531 268 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 268 V C -0.100 175.937 176.094 -0.095 0.000 1.034 268 V CA -0.790 61.397 62.300 -0.188 0.000 0.865 268 V CB 2.148 33.671 31.823 -0.499 0.000 0.995 268 V HN 0.751 nan 8.190 nan 0.000 0.424 269 T N 4.447 119.016 114.554 0.026 0.000 2.780 269 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 269 T C -0.190 174.382 174.700 -0.214 0.000 0.949 269 T CA -0.209 61.815 62.100 -0.127 0.000 1.074 269 T CB 1.202 70.027 68.868 -0.071 0.000 0.910 269 T HN 0.408 nan 8.240 nan 0.000 0.501 270 V N 4.525 124.217 119.914 -0.369 0.000 2.448 270 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 270 V C -1.083 174.772 176.094 -0.398 0.000 1.025 270 V CA -1.048 61.098 62.300 -0.256 0.000 0.859 270 V CB 0.822 32.540 31.823 -0.175 0.000 0.988 270 V HN 0.808 nan 8.190 nan 0.000 0.431 271 Y N 3.060 123.319 120.300 -0.068 0.000 2.331 271 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 271 Y C 0.019 175.878 175.900 -0.069 0.000 0.992 271 Y CA -0.994 57.059 58.100 -0.079 0.000 1.121 271 Y CB 1.899 40.326 38.460 -0.054 0.000 1.184 271 Y HN 0.370 nan 8.280 nan 0.000 0.469 272 V N 3.449 123.370 119.914 0.011 0.000 2.409 272 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 272 V C -0.280 175.858 176.094 0.074 0.000 1.020 272 V CA -0.590 61.714 62.300 0.007 0.000 0.848 272 V CB 1.628 33.383 31.823 -0.112 0.000 0.990 272 V HN 0.839 nan 8.190 nan 0.000 0.430 273 T N 5.327 119.967 114.554 0.143 0.000 2.863 273 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 273 T C -0.548 174.280 174.700 0.214 0.000 1.009 273 T CA -0.837 61.360 62.100 0.162 0.000 0.989 273 T CB 1.609 70.521 68.868 0.075 0.000 1.004 273 T HN 0.821 nan 8.240 nan 0.000 0.455 274 K N 1.862 122.401 120.400 0.232 0.000 2.316 274 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 274 K C -1.507 175.183 176.600 0.150 0.000 0.934 274 K CA -0.954 55.419 56.287 0.143 0.000 0.802 274 K CB 2.471 34.996 32.500 0.043 0.000 1.171 274 K HN 0.481 nan 8.250 nan 0.000 0.426 275 D N 2.529 122.987 120.400 0.096 0.000 2.457 275 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 275 D C 0.455 176.772 176.300 0.027 0.000 1.041 275 D CA -0.687 53.356 54.000 0.071 0.000 0.861 275 D CB 2.818 43.659 40.800 0.069 0.000 1.394 275 D HN 0.324 nan 8.370 nan 0.000 0.473 276 V N 3.367 123.284 119.914 0.005 0.000 2.568 276 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 276 V C 1.329 177.422 176.094 -0.002 0.000 1.072 276 V CA 2.010 64.305 62.300 -0.008 0.000 1.084 276 V CB -0.220 31.591 31.823 -0.020 0.000 0.676 276 V HN 0.484 nan 8.190 nan 0.000 0.469 277 E N 0.452 120.655 120.200 0.004 0.000 2.479 277 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 277 E C 0.816 177.424 176.600 0.012 0.000 1.049 277 E CA 0.430 56.833 56.400 0.006 0.000 0.870 277 E CB 0.169 29.872 29.700 0.006 0.000 0.944 277 E HN 0.766 nan 8.360 nan 0.000 0.492 278 S N -0.253 115.458 115.700 0.018 0.000 2.586 278 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 278 S C 0.765 175.378 174.600 0.021 0.000 1.281 278 S CA -0.673 57.542 58.200 0.024 0.000 1.035 278 S CB 1.578 64.800 63.200 0.037 0.000 0.962 278 S HN 0.055 nan 8.310 nan 0.000 0.512 279 E N 0.755 120.969 120.200 0.023 0.000 2.276 279 E HA 0.120 4.470 4.350 -0.000 0.000 0.193 279 E C 0.122 176.742 176.600 0.033 0.000 0.983 279 E CA 0.442 56.856 56.400 0.024 0.000 0.861 279 E CB 0.223 29.937 29.700 0.024 0.000 0.817 279 E HN 0.484 nan 8.360 nan 0.000 0.485 280 K N 0.678 121.101 120.400 0.038 0.000 2.400 280 K HA 0.412 4.732 4.320 -0.000 0.000 0.246 280 K C -0.165 176.472 176.600 0.061 0.000 0.995 280 K CA -0.747 55.569 56.287 0.049 0.000 0.840 280 K CB 1.858 34.380 32.500 0.037 0.000 1.293 280 K HN -0.077 nan 8.250 nan 0.000 0.445 281 L N 1.334 122.606 121.223 0.083 0.000 2.483 281 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 281 L C 0.858 177.774 176.870 0.077 0.000 1.220 281 L CA 0.142 55.046 54.840 0.107 0.000 0.833 281 L CB 0.072 42.219 42.059 0.146 0.000 1.102 281 L HN 0.450 nan 8.230 nan 0.000 0.490 282 Q N 2.826 122.678 119.800 0.086 0.000 2.271 282 Q HA 0.435 4.775 4.340 -0.000 0.000 0.258 282 Q C -1.280 174.759 176.000 0.064 0.000 0.936 282 Q CA -0.698 55.142 55.803 0.061 0.000 0.909 282 Q CB 1.420 30.194 28.738 0.061 0.000 1.253 282 Q HN 0.410 nan 8.270 nan 0.000 0.440 283 I N 4.134 124.729 120.570 0.043 0.000 2.389 283 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 283 I C -0.634 175.516 176.117 0.054 0.000 0.999 283 I CA -0.468 60.861 61.300 0.048 0.000 1.129 283 I CB 1.560 39.571 38.000 0.018 0.000 1.288 283 I HN 0.706 nan 8.210 nan 0.000 0.444 284 D N 6.783 127.247 120.400 0.105 0.000 2.340 284 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 284 D C -0.191 176.243 176.300 0.225 0.000 1.001 284 D CA -0.232 53.842 54.000 0.123 0.000 0.888 284 D CB 3.275 44.108 40.800 0.055 0.000 1.310 284 D HN 0.463 nan 8.370 nan 0.000 0.474 285 I N -2.469 118.219 120.570 0.197 0.000 2.892 285 I HA 0.871 5.040 4.170 -0.000 0.000 0.306 285 I C -1.197 175.116 176.117 0.326 0.000 1.078 285 I CA -0.964 60.480 61.300 0.239 0.000 1.032 285 I CB 2.345 40.409 38.000 0.108 0.000 1.229 285 I HN 0.361 nan 8.210 nan 0.000 0.435 286 A N 2.465 125.533 122.820 0.414 0.000 2.515 286 A HA 0.975 5.295 4.320 -0.000 0.000 0.298 286 A C -0.581 177.288 177.584 0.475 0.000 1.059 286 A CA -0.251 52.069 52.037 0.472 0.000 0.698 286 A CB 1.587 20.977 19.000 0.649 0.000 1.289 286 A HN 1.305 nan 8.150 nan 0.000 0.404 287 G N -0.616 108.342 108.800 0.264 0.000 2.690 287 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 287 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 287 G C -0.580 173.889 174.900 -0.719 0.000 1.399 287 G CA 0.216 45.291 45.100 -0.042 0.000 0.890 287 G HN 0.897 nan 8.290 nan 0.000 0.485 288 T N -1.207 112.694 114.554 -1.089 0.000 2.880 288 T HA 0.832 5.182 4.350 -0.000 0.000 0.279 288 T C 0.238 174.548 174.700 -0.651 0.000 0.990 288 T CA 0.574 62.157 62.100 -0.861 0.000 0.938 288 T CB 1.208 69.609 68.868 -0.778 0.000 1.206 288 T HN 1.702 nan 8.240 nan 0.000 0.573 289 A N -0.021 122.220 122.820 -0.965 0.000 2.568 289 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 289 A C -1.454 175.592 177.584 -0.897 0.000 1.159 289 A CA -0.568 50.978 52.037 -0.819 0.000 0.679 289 A CB 1.385 20.017 19.000 -0.613 0.000 1.285 289 A HN 1.029 nan 8.150 nan 0.000 0.428 290 V N -0.145 119.564 119.914 -0.341 0.000 2.891 290 V HA 0.539 4.658 4.120 -0.000 0.000 0.304 290 V C -1.394 174.542 176.094 -0.263 0.000 1.171 290 V CA -0.632 61.571 62.300 -0.161 0.000 0.943 290 V CB 1.777 33.516 31.823 -0.140 0.000 1.037 290 V HN 1.366 nan 8.190 nan 0.000 0.427 291 Y N 5.195 125.150 120.300 -0.575 0.000 2.712 291 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 291 Y C 0.459 176.036 175.900 -0.538 0.000 1.225 291 Y CA 1.110 58.576 58.100 -1.057 0.000 1.499 291 Y CB 1.360 39.475 38.460 -0.575 0.000 1.288 291 Y HN 0.461 nan 8.280 nan 0.000 0.575 292 V N 4.890 124.097 119.914 -1.178 0.000 2.840 292 V HA 0.168 4.288 4.120 -0.000 0.000 0.234 292 V C -0.260 175.224 176.094 -1.018 0.000 1.159 292 V CA 1.025 62.762 62.300 -0.939 0.000 1.194 292 V CB 0.111 31.235 31.823 -1.165 0.000 0.971 292 V HN 0.818 nan 8.190 nan 0.000 0.494 293 K N 0.179 119.992 120.400 -0.978 0.000 2.617 293 K HA 0.611 4.931 4.320 -0.000 0.000 0.293 293 K C -1.335 175.164 176.600 -0.169 0.000 1.034 293 K CA -0.752 55.259 56.287 -0.461 0.000 0.884 293 K CB 2.608 35.099 32.500 -0.015 0.000 1.541 293 K HN 0.079 nan 8.250 nan 0.000 0.409 294 E N 0.805 121.010 120.200 0.009 0.000 2.293 294 E HA 0.584 4.934 4.350 -0.000 0.000 0.270 294 E C -1.648 174.905 176.600 -0.077 0.000 0.879 294 E CA -0.840 55.381 56.400 -0.298 0.000 0.756 294 E CB 1.398 30.780 29.700 -0.529 0.000 1.208 294 E HN 0.516 nan 8.360 nan 0.000 0.428 295 F N -0.208 119.613 119.950 -0.215 0.000 2.711 295 F HA 0.534 5.061 4.527 -0.000 0.000 0.313 295 F C -1.041 174.679 175.800 -0.133 0.000 1.141 295 F CA -1.090 56.834 58.000 -0.126 0.000 0.941 295 F CB 0.936 39.893 39.000 -0.072 0.000 1.349 295 F HN 0.220 nan 8.300 nan 0.000 0.464 296 E N 1.154 121.440 120.200 0.142 0.000 2.191 296 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 296 E C -1.386 175.290 176.600 0.126 0.000 0.972 296 E CA -1.151 55.274 56.400 0.041 0.000 0.804 296 E CB 2.718 32.434 29.700 0.027 0.000 1.110 296 E HN 0.469 nan 8.360 nan 0.000 0.394 297 V N 3.941 123.886 119.914 0.051 0.000 2.604 297 V HA 0.353 4.473 4.120 -0.000 0.000 0.305 297 V C -0.391 175.715 176.094 0.019 0.000 1.043 297 V CA -0.807 61.528 62.300 0.057 0.000 0.888 297 V CB 1.410 33.264 31.823 0.052 0.000 0.995 297 V HN 0.513 nan 8.190 nan 0.000 0.429 298 L N 6.208 127.440 121.223 0.015 0.000 2.295 298 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 298 L C -0.225 176.644 176.870 -0.003 0.000 1.035 298 L CA -0.284 54.558 54.840 0.004 0.000 0.806 298 L CB 1.293 43.354 42.059 0.003 0.000 1.214 298 L HN 0.686 nan 8.230 nan 0.000 0.426 299 I N 0.000 120.565 120.570 -0.008 0.000 2.984 299 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 299 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 299 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494