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 3myu_1_B DATA FIRST_RESID 32 DATA SEQUENCE NTLIFNISLD HNADTSIEKF FTVFSKKLSG KLNKKINVNF NIVDDSFTKI DATA SEQUENCE NNIQANKADF AFVNSQAIAS NNWFGYTPLI QTLTTAFKED LELDYYEDGN DATA SEQUENCE LQKKAEKTNL LFLSPPYKEW DDIKQKWTGN RYDFLYEPSK LVSFYRSMIL DATA SEQUENCE ITGSASEITA IKKAWNEKNW NQFMKFGIGH GQTNSASRFE LPDLLFRKHF DATA SEQUENCE AKNYPGLQNA INSDPDKFAV VRGREIGINK NIKIVFDDAN SFSWTQNIKX DATA SEQUENCE XKRPFYTPID PNDRLEILTY SDPLLYDIGI VSNNLSRIYQ KAIGEIFIEL DATA SEQUENCE AQSSEDLYGP SIGYNGYKMI NDFEKEVVEI IEKTYG 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.536 175.510 0.043 0.000 1.280 32 N CA 0.000 53.078 53.050 0.047 0.000 0.885 32 N CB 0.000 38.535 38.487 0.080 0.000 1.341 33 T N 1.555 116.138 114.554 0.048 0.000 2.921 33 T HA 0.639 4.823 4.350 -0.277 0.000 0.297 33 T C -0.373 174.363 174.700 0.059 0.000 1.013 33 T CA -0.458 61.661 62.100 0.031 0.000 0.990 33 T CB 1.451 70.321 68.868 0.003 0.000 1.023 33 T HN 0.210 nan 8.240 nan 0.000 0.447 34 L N 2.692 123.948 121.223 0.054 0.000 2.319 34 L HA 0.713 4.887 4.340 -0.277 0.000 0.267 34 L C -0.740 176.177 176.870 0.079 0.000 1.011 34 L CA -1.230 53.683 54.840 0.123 0.000 0.818 34 L CB 1.855 44.043 42.059 0.215 0.000 1.316 34 L HN 0.499 nan 8.230 nan 0.000 0.432 35 I N 1.127 121.815 120.570 0.197 0.000 2.447 35 I HA 0.359 4.363 4.170 -0.277 0.000 0.287 35 I C -1.044 175.349 176.117 0.459 0.000 1.023 35 I CA -0.367 61.038 61.300 0.176 0.000 1.083 35 I CB 1.793 39.849 38.000 0.093 0.000 1.245 35 I HN 0.237 nan 8.210 nan 0.000 0.434 36 F N 3.679 123.683 119.950 0.090 0.000 2.403 36 F HA 0.451 4.810 4.527 -0.280 0.000 0.326 36 F C 0.460 176.350 175.800 0.151 0.000 1.081 36 F CA -1.249 56.865 58.000 0.189 0.000 1.041 36 F CB 0.978 40.187 39.000 0.349 0.000 1.234 36 F HN 0.354 nan 8.300 nan 0.000 0.503 37 N N 1.861 120.734 118.700 0.288 0.000 2.400 37 N HA 0.607 5.181 4.740 -0.277 0.000 0.288 37 N C -1.032 174.632 175.510 0.257 0.000 1.024 37 N CA -0.357 52.819 53.050 0.210 0.000 0.894 37 N CB 1.509 40.050 38.487 0.090 0.000 1.173 37 N HN 0.384 nan 8.380 nan 0.000 0.487 38 I N -2.063 118.669 120.570 0.270 0.000 2.994 38 I HA 0.623 4.627 4.170 -0.277 0.000 0.306 38 I C -0.333 175.923 176.117 0.231 0.000 1.195 38 I CA -0.821 60.641 61.300 0.270 0.000 1.001 38 I CB 1.916 40.021 38.000 0.175 0.000 1.244 38 I HN 0.111 nan 8.210 nan 0.000 0.437 39 S N 3.313 119.171 115.700 0.263 0.000 2.501 39 S HA 0.797 5.101 4.470 -0.277 0.000 0.301 39 S C -0.611 174.090 174.600 0.169 0.000 1.096 39 S CA -0.650 57.648 58.200 0.163 0.000 1.063 39 S CB 1.258 64.507 63.200 0.083 0.000 1.042 39 S HN 0.502 nan 8.310 nan 0.000 0.494 40 L N 2.769 124.049 121.223 0.095 0.000 2.319 40 L HA 0.592 4.766 4.340 -0.277 0.000 0.281 40 L C -0.614 176.242 176.870 -0.023 0.000 1.005 40 L CA -0.534 54.346 54.840 0.067 0.000 0.828 40 L CB 1.366 43.479 42.059 0.091 0.000 1.227 40 L HN 0.535 nan 8.230 nan 0.000 0.415 41 D N 0.587 120.929 120.400 -0.096 0.000 2.477 41 D HA 0.308 4.782 4.640 -0.277 0.000 0.234 41 D C -0.288 175.946 176.300 -0.110 0.000 1.048 41 D CA -0.503 53.379 54.000 -0.197 0.000 0.959 41 D CB 1.110 41.697 40.800 -0.353 0.000 1.408 41 D HN 0.551 nan 8.370 nan 0.000 0.496 42 H N 1.099 120.201 119.070 0.053 0.000 2.527 42 H HA -0.239 4.522 4.556 0.341 0.000 0.321 42 H C 0.030 175.392 175.328 0.056 0.000 1.092 42 H CA 0.758 56.858 56.048 0.088 0.000 1.118 42 H CB -1.631 28.161 29.762 0.050 0.000 1.536 42 H HN 0.511 nan 8.280 nan 0.000 0.407 43 N N -2.788 115.996 118.700 0.139 0.000 2.753 43 N HA -0.291 4.283 4.740 -0.277 0.000 0.251 43 N C 1.344 176.903 175.510 0.082 0.000 1.097 43 N CA 0.689 53.806 53.050 0.112 0.000 0.786 43 N CB -0.929 37.634 38.487 0.127 0.000 1.137 43 N HN 0.747 nan 8.380 nan 0.000 0.566 44 A N 0.749 123.605 122.820 0.059 0.000 2.032 44 A HA -0.250 3.904 4.320 -0.277 0.000 0.221 44 A C 1.933 179.565 177.584 0.080 0.000 1.165 44 A CA 2.079 54.142 52.037 0.044 0.000 0.645 44 A CB -0.390 18.622 19.000 0.020 0.000 0.807 44 A HN 0.631 nan 8.150 nan 0.000 0.453 45 D N -0.034 120.418 120.400 0.087 0.000 2.264 45 D HA -0.156 4.318 4.640 -0.277 0.000 0.208 45 D C 1.679 178.046 176.300 0.110 0.000 0.966 45 D CA 1.790 55.853 54.000 0.105 0.000 0.864 45 D CB -1.400 39.465 40.800 0.108 0.000 0.933 45 D HN 0.496 nan 8.370 nan 0.000 0.499 46 T N -2.101 112.511 114.554 0.096 0.000 2.995 46 T HA -0.059 4.125 4.350 -0.277 0.000 0.269 46 T C 1.716 176.476 174.700 0.100 0.000 1.091 46 T CA 1.180 63.336 62.100 0.093 0.000 1.128 46 T CB -0.370 68.546 68.868 0.080 0.000 0.891 46 T HN 0.256 nan 8.240 nan 0.000 0.492 47 S N -0.870 114.893 115.700 0.106 0.000 2.666 47 S HA 0.314 4.618 4.470 -0.277 0.000 0.239 47 S C 1.415 176.117 174.600 0.170 0.000 1.031 47 S CA -0.444 57.830 58.200 0.123 0.000 1.015 47 S CB -0.227 63.035 63.200 0.103 0.000 0.981 47 S HN 0.253 nan 8.310 nan 0.000 0.547 48 I N 2.869 123.535 120.570 0.160 0.000 2.315 48 I HA -0.030 3.974 4.170 -0.277 0.000 0.248 48 I C 2.239 178.542 176.117 0.311 0.000 1.117 48 I CA 1.564 62.968 61.300 0.173 0.000 1.404 48 I CB -0.233 37.763 38.000 -0.006 0.000 1.071 48 I HN 0.186 nan 8.210 nan 0.000 0.419 49 E N 0.483 120.861 120.200 0.297 0.000 2.077 49 E HA -0.284 3.900 4.350 -0.277 0.000 0.193 49 E C 2.163 178.921 176.600 0.264 0.000 0.989 49 E CA 1.112 57.712 56.400 0.334 0.000 0.800 49 E CB -0.371 29.478 29.700 0.248 0.000 0.746 49 E HN 0.529 nan 8.360 nan 0.000 0.452 50 K N 0.122 120.645 120.400 0.205 0.000 2.057 50 K HA -0.153 4.001 4.320 -0.277 0.000 0.207 50 K C 2.140 178.828 176.600 0.147 0.000 1.049 50 K CA 0.893 57.270 56.287 0.149 0.000 0.931 50 K CB -0.262 32.314 32.500 0.126 0.000 0.714 50 K HN 0.001 nan 8.250 nan 0.000 0.440 51 F N 0.739 120.720 119.950 0.050 0.000 2.091 51 F HA -0.208 4.162 4.527 -0.261 0.000 0.299 51 F C 1.594 177.336 175.800 -0.097 0.000 1.103 51 F CA 1.616 59.589 58.000 -0.044 0.000 1.228 51 F CB -0.408 38.517 39.000 -0.124 0.000 0.984 51 F HN -0.017 nan 8.300 nan 0.000 0.477 52 F N 0.067 119.990 119.950 -0.046 0.000 2.325 52 F HA -0.100 4.259 4.527 -0.282 0.000 0.299 52 F C 2.479 178.201 175.800 -0.130 0.000 1.090 52 F CA 1.578 59.480 58.000 -0.164 0.000 1.392 52 F CB -1.084 37.917 39.000 0.002 0.000 1.053 52 F HN -0.121 nan 8.300 nan 0.000 0.521 53 T N -0.499 114.107 114.554 0.088 0.000 2.708 53 T HA -0.138 4.046 4.350 -0.277 0.000 0.266 53 T C 2.271 176.936 174.700 -0.058 0.000 1.037 53 T CA 1.463 63.579 62.100 0.027 0.000 1.146 53 T CB -0.504 68.389 68.868 0.043 0.000 0.865 53 T HN 0.003 nan 8.240 nan 0.000 0.435 54 V N 0.787 120.629 119.914 -0.119 0.000 2.343 54 V HA -0.109 3.845 4.120 -0.277 0.000 0.247 54 V C 1.956 177.883 176.094 -0.279 0.000 1.051 54 V CA 1.567 63.757 62.300 -0.183 0.000 1.036 54 V CB -0.701 31.007 31.823 -0.193 0.000 0.654 54 V HN 0.427 nan 8.190 nan 0.000 0.451 55 F N 1.069 120.674 119.950 -0.575 0.000 2.134 55 F HA -0.200 4.162 4.527 -0.276 0.000 0.299 55 F C 2.631 178.193 175.800 -0.396 0.000 1.097 55 F CA 1.919 59.533 58.000 -0.643 0.000 1.264 55 F CB -0.098 38.309 39.000 -0.988 0.000 1.001 55 F HN 0.082 nan 8.300 nan 0.000 0.479 56 S N 0.200 115.886 115.700 -0.023 0.000 2.368 56 S HA -0.249 4.055 4.470 -0.277 0.000 0.225 56 S C 2.041 176.577 174.600 -0.107 0.000 1.030 56 S CA 1.485 59.666 58.200 -0.031 0.000 0.999 56 S CB -0.456 62.737 63.200 -0.011 0.000 0.844 56 S HN 0.360 nan 8.310 nan 0.000 0.459 57 K N 1.348 121.673 120.400 -0.125 0.000 2.057 57 K HA -0.103 4.051 4.320 -0.277 0.000 0.207 57 K C 1.896 178.390 176.600 -0.176 0.000 1.049 57 K CA 1.159 57.370 56.287 -0.126 0.000 0.931 57 K CB -0.080 32.354 32.500 -0.109 0.000 0.714 57 K HN 0.241 nan 8.250 nan 0.000 0.440 58 K N 0.479 120.723 120.400 -0.260 0.000 2.062 58 K HA -0.123 4.031 4.320 -0.277 0.000 0.205 58 K C 2.155 178.563 176.600 -0.320 0.000 1.051 58 K CA 0.795 56.898 56.287 -0.306 0.000 0.941 58 K CB -0.188 32.061 32.500 -0.418 0.000 0.719 58 K HN 0.083 nan 8.250 nan 0.000 0.440 59 L N 1.478 122.479 121.223 -0.371 0.000 2.083 59 L HA -0.140 4.034 4.340 -0.277 0.000 0.209 59 L C 2.029 178.768 176.870 -0.219 0.000 1.083 59 L CA 1.704 56.362 54.840 -0.304 0.000 0.752 59 L CB -0.403 41.527 42.059 -0.215 0.000 0.899 59 L HN -0.012 nan 8.230 nan 0.000 0.433 60 S N -0.470 115.129 115.700 -0.169 0.000 2.383 60 S HA -0.073 4.231 4.470 -0.277 0.000 0.227 60 S C 1.863 176.390 174.600 -0.122 0.000 1.026 60 S CA 1.005 59.129 58.200 -0.126 0.000 0.981 60 S CB -0.793 62.353 63.200 -0.089 0.000 0.818 60 S HN 0.677 nan 8.310 nan 0.000 0.472 61 G N 1.173 109.895 108.800 -0.131 0.000 2.422 61 G HA2 -0.169 3.625 3.960 -0.277 0.000 0.218 61 G HA3 -0.169 3.625 3.960 -0.277 0.000 0.218 61 G C 1.317 176.146 174.900 -0.119 0.000 1.140 61 G CA 0.676 45.708 45.100 -0.113 0.000 0.775 61 G HN 0.448 nan 8.290 nan 0.000 0.545 62 K N -0.291 120.016 120.400 -0.154 0.000 2.103 62 K HA 0.185 4.339 4.320 -0.277 0.000 0.204 62 K C 1.889 178.404 176.600 -0.141 0.000 1.052 62 K CA 0.585 56.782 56.287 -0.150 0.000 0.945 62 K CB -0.123 32.265 32.500 -0.187 0.000 0.722 62 K HN 0.315 nan 8.250 nan 0.000 0.443 63 L N 0.251 121.371 121.223 -0.171 0.000 2.693 63 L HA 0.128 4.302 4.340 -0.277 0.000 0.235 63 L C 0.175 176.994 176.870 -0.086 0.000 1.127 63 L CA -0.277 54.457 54.840 -0.175 0.000 0.914 63 L CB 0.064 41.901 42.059 -0.371 0.000 1.193 63 L HN 0.260 nan 8.230 nan 0.000 0.502 64 N N 1.683 120.340 118.700 -0.072 0.000 2.735 64 N HA -0.247 4.327 4.740 -0.277 0.000 0.248 64 N C -0.182 175.316 175.510 -0.020 0.000 1.083 64 N CA 0.981 54.007 53.050 -0.039 0.000 0.703 64 N CB -0.637 37.838 38.487 -0.020 0.000 1.005 64 N HN 0.481 nan 8.380 nan 0.000 0.550 65 K N -0.160 120.221 120.400 -0.031 0.000 2.527 65 K HA 0.439 4.593 4.320 -0.277 0.000 0.260 65 K C -1.007 175.582 176.600 -0.019 0.000 0.937 65 K CA -0.964 55.321 56.287 -0.003 0.000 0.826 65 K CB 0.961 33.487 32.500 0.043 0.000 1.359 65 K HN 0.031 nan 8.250 nan 0.000 0.434 66 K N 4.166 124.563 120.400 -0.006 0.000 2.338 66 K HA 0.316 4.470 4.320 -0.277 0.000 0.290 66 K C -1.249 175.350 176.600 -0.001 0.000 1.069 66 K CA 0.162 56.441 56.287 -0.012 0.000 0.941 66 K CB 0.027 32.522 32.500 -0.008 0.000 1.023 66 K HN 0.502 nan 8.250 nan 0.000 0.477 67 I N 4.114 124.676 120.570 -0.014 0.000 2.465 67 I HA 0.305 4.309 4.170 -0.277 0.000 0.291 67 I C -0.455 175.656 176.117 -0.010 0.000 1.014 67 I CA -0.908 60.393 61.300 0.002 0.000 1.093 67 I CB 1.991 39.989 38.000 -0.002 0.000 1.267 67 I HN 0.546 nan 8.210 nan 0.000 0.431 68 N N 5.389 124.085 118.700 -0.007 0.000 2.392 68 N HA 0.392 4.966 4.740 -0.277 0.000 0.283 68 N C -0.956 174.527 175.510 -0.045 0.000 1.003 68 N CA -0.393 52.644 53.050 -0.022 0.000 0.892 68 N CB 2.714 41.186 38.487 -0.024 0.000 1.193 68 N HN 0.169 nan 8.380 nan 0.000 0.487 69 V N 3.173 123.046 119.914 -0.069 0.000 2.383 69 V HA 0.317 4.271 4.120 -0.277 0.000 0.275 69 V C 0.220 176.182 176.094 -0.221 0.000 1.036 69 V CA -0.753 61.436 62.300 -0.185 0.000 0.889 69 V CB 0.862 32.496 31.823 -0.316 0.000 0.985 69 V HN 0.534 nan 8.190 nan 0.000 0.459 70 N N 3.608 122.140 118.700 -0.279 0.000 2.518 70 N HA 0.736 5.310 4.740 -0.277 0.000 0.284 70 N C -0.701 174.543 175.510 -0.443 0.000 1.230 70 N CA -0.383 52.451 53.050 -0.361 0.000 0.941 70 N CB 2.124 40.452 38.487 -0.266 0.000 1.219 70 N HN 0.608 nan 8.380 nan 0.000 0.560 71 F N -1.807 117.818 119.950 -0.542 0.000 2.626 71 F HA 0.598 4.963 4.527 -0.270 0.000 0.311 71 F C -0.966 174.728 175.800 -0.177 0.000 1.088 71 F CA -1.106 56.645 58.000 -0.416 0.000 0.949 71 F CB 1.239 39.813 39.000 -0.711 0.000 1.322 71 F HN 0.054 nan 8.300 nan 0.000 0.461 72 N N 2.006 120.764 118.700 0.098 0.000 2.321 72 N HA 0.486 5.060 4.740 -0.277 0.000 0.299 72 N C -1.051 174.605 175.510 0.244 0.000 1.048 72 N CA -0.507 52.588 53.050 0.075 0.000 0.836 72 N CB 2.598 41.111 38.487 0.044 0.000 1.269 72 N HN 0.670 nan 8.380 nan 0.000 0.486 73 I N 1.839 122.549 120.570 0.232 0.000 2.379 73 I HA 0.205 4.209 4.170 -0.277 0.000 0.290 73 I C -0.330 175.871 176.117 0.140 0.000 1.063 73 I CA -0.319 61.120 61.300 0.230 0.000 1.351 73 I CB 0.381 38.514 38.000 0.220 0.000 1.410 73 I HN -0.031 nan 8.210 nan 0.000 0.505 74 V N 5.890 125.882 119.914 0.130 0.000 2.733 74 V HA 0.241 4.195 4.120 -0.277 0.000 0.306 74 V C -0.156 175.982 176.094 0.074 0.000 1.084 74 V CA -0.590 61.762 62.300 0.087 0.000 0.905 74 V CB 2.034 33.901 31.823 0.073 0.000 1.010 74 V HN 0.615 nan 8.190 nan 0.000 0.424 75 D N 1.151 121.581 120.400 0.050 0.000 2.323 75 D HA 0.058 4.532 4.640 -0.277 0.000 0.218 75 D C 0.440 176.742 176.300 0.004 0.000 0.973 75 D CA 0.714 54.732 54.000 0.030 0.000 0.890 75 D CB 0.505 41.319 40.800 0.023 0.000 1.011 75 D HN 0.734 nan 8.370 nan 0.000 0.499 76 D N -0.162 120.241 120.400 0.005 0.000 2.277 76 D HA 0.137 4.611 4.640 -0.277 0.000 0.249 76 D C 1.036 177.306 176.300 -0.050 0.000 1.134 76 D CA 0.015 54.003 54.000 -0.020 0.000 0.863 76 D CB 1.296 42.109 40.800 0.022 0.000 1.143 76 D HN -0.324 nan 8.370 nan 0.000 0.458 77 S N 2.661 118.276 115.700 -0.142 0.000 2.356 77 S HA -0.138 4.166 4.470 -0.277 0.000 0.223 77 S C 1.525 176.054 174.600 -0.120 0.000 1.032 77 S CA 0.734 58.822 58.200 -0.187 0.000 1.005 77 S CB -0.307 62.705 63.200 -0.313 0.000 0.867 77 S HN 0.544 nan 8.310 nan 0.000 0.449 78 F N 2.058 121.983 119.950 -0.042 0.000 2.126 78 F HA -0.104 4.262 4.527 -0.269 0.000 0.299 78 F C 2.781 178.545 175.800 -0.059 0.000 1.096 78 F CA 0.991 58.961 58.000 -0.050 0.000 1.255 78 F CB -1.586 37.398 39.000 -0.028 0.000 0.997 78 F HN 0.154 nan 8.300 nan 0.000 0.479 79 T N -0.300 114.340 114.554 0.144 0.000 2.777 79 T HA -0.163 4.021 4.350 -0.277 0.000 0.266 79 T C 1.991 176.702 174.700 0.018 0.000 1.040 79 T CA 1.306 63.447 62.100 0.067 0.000 1.141 79 T CB -0.161 68.740 68.868 0.055 0.000 0.868 79 T HN 0.186 nan 8.240 nan 0.000 0.444 80 K N 0.615 121.009 120.400 -0.010 0.000 2.026 80 K HA 0.008 4.162 4.320 -0.277 0.000 0.208 80 K C 2.173 178.710 176.600 -0.105 0.000 1.048 80 K CA 1.207 57.461 56.287 -0.056 0.000 0.929 80 K CB -0.322 32.126 32.500 -0.087 0.000 0.713 80 K HN 0.308 nan 8.250 nan 0.000 0.439 81 I N 1.578 122.076 120.570 -0.121 0.000 2.179 81 I HA -0.290 3.714 4.170 -0.277 0.000 0.242 81 I C 1.899 177.951 176.117 -0.109 0.000 1.088 81 I CA 1.024 62.201 61.300 -0.205 0.000 1.357 81 I CB -0.310 37.571 38.000 -0.198 0.000 1.051 81 I HN 0.192 nan 8.210 nan 0.000 0.409 82 N N 0.956 119.631 118.700 -0.042 0.000 2.223 82 N HA -0.145 4.429 4.740 -0.277 0.000 0.185 82 N C 1.478 176.975 175.510 -0.022 0.000 1.016 82 N CA 1.245 54.277 53.050 -0.030 0.000 0.863 82 N CB -0.565 37.912 38.487 -0.016 0.000 0.983 82 N HN 0.515 nan 8.380 nan 0.000 0.429 83 N N 0.703 119.391 118.700 -0.021 0.000 2.084 83 N HA -0.027 4.547 4.740 -0.277 0.000 0.190 83 N C 1.821 177.327 175.510 -0.007 0.000 1.030 83 N CA 0.768 53.812 53.050 -0.009 0.000 0.849 83 N CB 0.005 38.489 38.487 -0.005 0.000 1.012 83 N HN 0.173 nan 8.380 nan 0.000 0.423 84 I N 1.237 121.791 120.570 -0.027 0.000 2.179 84 I HA -0.249 3.755 4.170 -0.277 0.000 0.242 84 I C 2.355 178.492 176.117 0.034 0.000 1.088 84 I CA 0.962 62.260 61.300 -0.003 0.000 1.357 84 I CB -0.349 37.627 38.000 -0.041 0.000 1.051 84 I HN 0.204 nan 8.210 nan 0.000 0.409 85 Q N 0.717 120.538 119.800 0.035 0.000 2.152 85 Q HA -0.176 3.998 4.340 -0.277 0.000 0.206 85 Q C 2.064 178.073 176.000 0.015 0.000 0.985 85 Q CA 1.826 57.649 55.803 0.033 0.000 0.863 85 Q CB -0.316 28.413 28.738 -0.014 0.000 0.904 85 Q HN 0.574 nan 8.270 nan 0.000 0.422 86 A N 0.640 123.464 122.820 0.007 0.000 2.337 86 A HA 0.053 4.207 4.320 -0.277 0.000 0.227 86 A C 0.040 177.632 177.584 0.014 0.000 1.259 86 A CA -0.138 51.902 52.037 0.006 0.000 0.870 86 A CB 0.036 19.036 19.000 0.000 0.000 0.927 86 A HN 0.344 nan 8.150 nan 0.000 0.497 87 N N -0.742 117.971 118.700 0.022 0.000 2.747 87 N HA -0.163 4.411 4.740 -0.277 0.000 0.249 87 N C 0.439 175.965 175.510 0.027 0.000 1.107 87 N CA 1.625 54.692 53.050 0.028 0.000 0.707 87 N CB -1.297 37.203 38.487 0.023 0.000 1.054 87 N HN 0.745 nan 8.380 nan 0.000 0.555 88 K N -0.909 119.506 120.400 0.025 0.000 2.355 88 K HA 0.463 4.617 4.320 -0.277 0.000 0.198 88 K C 0.467 177.090 176.600 0.038 0.000 1.039 88 K CA 0.809 57.111 56.287 0.024 0.000 1.075 88 K CB 0.886 33.395 32.500 0.015 0.000 0.870 88 K HN 0.319 nan 8.250 nan 0.000 0.540 89 A N 0.272 123.121 122.820 0.047 0.000 2.612 89 A HA 0.340 4.494 4.320 -0.277 0.000 0.293 89 A C -1.058 176.578 177.584 0.087 0.000 1.075 89 A CA -0.719 51.364 52.037 0.076 0.000 0.680 89 A CB 1.179 20.210 19.000 0.052 0.000 1.279 89 A HN -0.006 nan 8.150 nan 0.000 0.411 90 D N -0.669 119.821 120.400 0.151 0.000 2.423 90 D HA 0.274 4.748 4.640 -0.277 0.000 0.208 90 D C -0.819 175.550 176.300 0.115 0.000 1.068 90 D CA 1.176 55.276 54.000 0.167 0.000 0.860 90 D CB 0.857 41.828 40.800 0.285 0.000 0.992 90 D HN 0.348 nan 8.370 nan 0.000 0.504 91 F N 0.482 120.299 119.950 -0.222 0.000 2.672 91 F HA 0.501 4.860 4.527 -0.280 0.000 0.311 91 F C -1.959 173.550 175.800 -0.485 0.000 1.113 91 F CA -0.689 56.998 58.000 -0.521 0.000 0.996 91 F CB 1.425 39.736 39.000 -1.148 0.000 1.286 91 F HN -0.143 nan 8.300 nan 0.000 0.441 92 A N 3.335 125.366 122.820 -1.314 0.000 2.608 92 A HA 0.720 4.874 4.320 -0.277 0.000 0.292 92 A C -2.345 174.584 177.584 -1.092 0.000 1.066 92 A CA -0.590 50.943 52.037 -0.839 0.000 0.676 92 A CB 0.821 19.599 19.000 -0.369 0.000 1.277 92 A HN 0.546 nan 8.150 nan 0.000 0.413 93 F N 1.010 120.731 119.950 -0.381 0.000 2.410 93 F HA 0.553 4.919 4.527 -0.267 0.000 0.349 93 F C 0.636 176.317 175.800 -0.198 0.000 1.117 93 F CA -0.154 57.677 58.000 -0.281 0.000 1.104 93 F CB 1.922 40.904 39.000 -0.031 0.000 1.122 93 F HN 0.609 nan 8.300 nan 0.000 0.483 94 V N 0.253 120.130 119.914 -0.062 0.000 3.130 94 V HA 0.589 4.543 4.120 -0.277 0.000 0.310 94 V C -0.434 175.607 176.094 -0.088 0.000 1.158 94 V CA -1.371 60.866 62.300 -0.105 0.000 1.029 94 V CB 1.755 33.462 31.823 -0.193 0.000 1.057 94 V HN 0.546 nan 8.190 nan 0.000 0.436 95 N N 2.202 120.833 118.700 -0.115 0.000 2.357 95 N HA 0.051 4.625 4.740 -0.277 0.000 0.257 95 N C 1.539 177.045 175.510 -0.008 0.000 1.250 95 N CA 0.890 53.891 53.050 -0.081 0.000 0.862 95 N CB 1.362 39.776 38.487 -0.121 0.000 1.066 95 N HN 1.060 nan 8.380 nan 0.000 0.468 96 S N 1.394 117.125 115.700 0.051 0.000 2.419 96 S HA -0.200 4.104 4.470 -0.277 0.000 0.233 96 S C 1.404 176.087 174.600 0.139 0.000 1.016 96 S CA 0.704 58.971 58.200 0.111 0.000 0.974 96 S CB -0.083 63.185 63.200 0.113 0.000 0.786 96 S HN 0.723 nan 8.310 nan 0.000 0.492 97 Q N 1.226 121.093 119.800 0.112 0.000 2.424 97 Q HA 0.319 4.493 4.340 -0.277 0.000 0.204 97 Q C 1.568 177.661 176.000 0.156 0.000 0.933 97 Q CA 0.990 56.871 55.803 0.131 0.000 0.929 97 Q CB -0.415 28.394 28.738 0.119 0.000 1.037 97 Q HN 0.628 nan 8.270 nan 0.000 0.511 98 A N 1.381 124.273 122.820 0.120 0.000 2.275 98 A HA 0.378 4.532 4.320 -0.277 0.000 0.212 98 A C 1.066 178.787 177.584 0.228 0.000 1.201 98 A CA -0.188 51.961 52.037 0.186 0.000 0.843 98 A CB -0.254 18.719 19.000 -0.045 0.000 0.873 98 A HN 0.531 nan 8.150 nan 0.000 0.492 99 I N -5.466 115.241 120.570 0.229 0.000 3.145 99 I HA 0.911 4.915 4.170 -0.277 0.000 0.313 99 I C -0.345 175.983 176.117 0.352 0.000 1.122 99 I CA -1.406 60.072 61.300 0.297 0.000 0.987 99 I CB 2.221 40.330 38.000 0.183 0.000 1.236 99 I HN -0.032 nan 8.210 nan 0.000 0.453 100 A N 1.540 124.576 122.820 0.361 0.000 2.527 100 A HA 0.780 4.934 4.320 -0.277 0.000 0.293 100 A C -0.998 176.381 177.584 -0.342 0.000 1.117 100 A CA -0.619 51.449 52.037 0.050 0.000 0.723 100 A CB 1.805 20.808 19.000 0.006 0.000 1.313 100 A HN 0.761 nan 8.150 nan 0.000 0.411 101 S N 0.721 116.065 115.700 -0.593 0.000 2.566 101 S HA 0.627 4.931 4.470 -0.277 0.000 0.324 101 S C -0.657 173.554 174.600 -0.650 0.000 1.081 101 S CA -0.447 57.331 58.200 -0.703 0.000 1.105 101 S CB -0.381 62.314 63.200 -0.842 0.000 0.981 101 S HN 1.172 nan 8.310 nan 0.000 0.464 102 N N 3.210 121.392 118.700 -0.863 0.000 2.972 102 N HA 0.432 5.006 4.740 -0.277 0.000 0.262 102 N C -0.353 174.630 175.510 -0.879 0.000 1.478 102 N CA -0.894 51.521 53.050 -1.058 0.000 0.841 102 N CB 0.098 37.419 38.487 -1.943 0.000 1.512 102 N HN 0.242 nan 8.380 nan 0.000 0.548 103 N N -1.037 117.233 118.700 -0.716 0.000 2.412 103 N HA 0.112 4.686 4.740 -0.277 0.000 0.184 103 N C 0.234 175.711 175.510 -0.055 0.000 1.101 103 N CA 0.469 53.382 53.050 -0.228 0.000 0.881 103 N CB -0.147 38.359 38.487 0.032 0.000 0.969 103 N HN 0.790 nan 8.380 nan 0.000 0.459 104 W N -1.573 119.644 121.300 -0.137 0.000 2.842 104 W HA 0.446 4.940 4.660 -0.275 0.000 0.267 104 W C 0.127 176.692 176.519 0.078 0.000 1.219 104 W CA -0.593 56.730 57.345 -0.036 0.000 1.458 104 W CB -0.554 28.895 29.460 -0.018 0.000 1.006 104 W HN -0.332 nan 8.180 nan 0.000 0.603 105 F N 2.518 122.213 119.950 -0.425 0.000 2.589 105 F HA 0.308 4.669 4.527 -0.277 0.000 0.352 105 F C 1.713 177.323 175.800 -0.317 0.000 1.168 105 F CA -0.243 57.509 58.000 -0.414 0.000 1.353 105 F CB 0.294 38.784 39.000 -0.851 0.000 1.116 105 F HN 0.118 nan 8.300 nan 0.000 0.608 106 G N 1.675 110.454 108.800 -0.035 0.000 3.233 106 G HA2 0.110 3.904 3.960 -0.277 0.000 0.227 106 G HA3 0.110 3.904 3.960 -0.277 0.000 0.227 106 G C -0.554 174.380 174.900 0.057 0.000 1.175 106 G CA 0.149 45.258 45.100 0.014 0.000 0.781 106 G HN 0.568 nan 8.290 nan 0.000 0.542 107 Y N -2.189 118.114 120.300 0.005 0.000 2.605 107 Y HA 0.810 5.196 4.550 -0.273 0.000 0.343 107 Y C -0.632 175.239 175.900 -0.048 0.000 1.036 107 Y CA -1.681 56.399 58.100 -0.033 0.000 1.065 107 Y CB 1.081 39.497 38.460 -0.073 0.000 1.288 107 Y HN -0.158 nan 8.280 nan 0.000 0.481 108 T N 3.209 117.852 114.554 0.148 0.000 2.881 108 T HA 0.440 4.624 4.350 -0.277 0.000 0.290 108 T C -3.055 171.699 174.700 0.090 0.000 1.000 108 T CA -1.622 60.494 62.100 0.026 0.000 0.978 108 T CB 1.748 70.613 68.868 -0.004 0.000 0.997 108 T HN 0.398 nan 8.240 nan 0.000 0.443 109 P HA 0.226 nan 4.420 nan 0.000 0.271 109 P C 0.013 177.361 177.300 0.081 0.000 1.226 109 P CA -0.286 62.835 63.100 0.035 0.000 0.765 109 P CB 0.778 32.444 31.700 -0.058 0.000 0.835 110 L N 5.476 126.761 121.223 0.103 0.000 2.519 110 L HA 0.411 4.585 4.340 -0.277 0.000 0.194 110 L C 0.355 177.321 176.870 0.161 0.000 1.072 110 L CA 0.906 55.828 54.840 0.138 0.000 0.845 110 L CB 0.118 42.288 42.059 0.186 0.000 1.138 110 L HN 0.273 nan 8.230 nan 0.000 0.487 111 I N -1.523 119.152 120.570 0.176 0.000 2.647 111 I HA 0.530 4.534 4.170 -0.277 0.000 0.295 111 I C -0.967 175.266 176.117 0.192 0.000 1.078 111 I CA -0.950 60.470 61.300 0.200 0.000 1.048 111 I CB 1.714 39.860 38.000 0.244 0.000 1.239 111 I HN 0.007 nan 8.210 nan 0.000 0.421 112 Q N 4.471 124.373 119.800 0.169 0.000 2.314 112 Q HA 0.324 4.498 4.340 -0.277 0.000 0.257 112 Q C -0.139 175.914 176.000 0.089 0.000 0.975 112 Q CA -0.183 55.692 55.803 0.120 0.000 0.933 112 Q CB 1.006 29.800 28.738 0.093 0.000 1.195 112 Q HN 0.846 nan 8.270 nan 0.000 0.426 113 T N 1.988 116.534 114.554 -0.014 0.000 2.918 113 T HA 0.473 4.657 4.350 -0.277 0.000 0.302 113 T C 0.089 174.671 174.700 -0.196 0.000 1.045 113 T CA -0.543 61.417 62.100 -0.232 0.000 1.114 113 T CB 0.374 68.800 68.868 -0.737 0.000 0.965 113 T HN 0.527 nan 8.240 nan 0.000 0.540 114 L N 1.461 122.484 121.223 -0.334 0.000 2.354 114 L HA 0.697 4.871 4.340 -0.277 0.000 0.269 114 L C 0.383 176.953 176.870 -0.499 0.000 1.005 114 L CA -1.024 53.610 54.840 -0.343 0.000 0.819 114 L CB 2.380 44.285 42.059 -0.257 0.000 1.311 114 L HN 0.772 nan 8.230 nan 0.000 0.423 115 T N -0.173 114.003 114.554 -0.630 0.000 2.900 115 T HA 0.368 4.552 4.350 -0.277 0.000 0.295 115 T C -0.436 173.946 174.700 -0.529 0.000 1.044 115 T CA -0.306 61.364 62.100 -0.717 0.000 0.995 115 T CB 1.549 69.661 68.868 -1.260 0.000 1.072 115 T HN 0.590 nan 8.240 nan 0.000 0.473 116 T N 3.467 117.761 114.554 -0.433 0.000 2.902 116 T HA 0.432 4.616 4.350 -0.277 0.000 0.301 116 T C 0.534 175.044 174.700 -0.317 0.000 1.012 116 T CA -0.235 61.682 62.100 -0.305 0.000 1.151 116 T CB 0.338 69.043 68.868 -0.272 0.000 0.946 116 T HN 0.828 nan 8.240 nan 0.000 0.542 117 A N 3.466 126.121 122.820 -0.275 0.000 2.498 117 A HA 0.452 4.606 4.320 -0.277 0.000 0.239 117 A C 0.034 177.434 177.584 -0.306 0.000 1.068 117 A CA -0.351 51.501 52.037 -0.309 0.000 0.766 117 A CB -0.249 18.648 19.000 -0.173 0.000 1.003 117 A HN 0.674 nan 8.150 nan 0.000 0.497 118 F N 1.348 121.155 119.950 -0.238 0.000 2.471 118 F HA 0.185 4.535 4.527 -0.296 0.000 0.353 118 F C 1.625 177.323 175.800 -0.170 0.000 1.113 118 F CA 0.054 57.862 58.000 -0.320 0.000 1.262 118 F CB 0.784 39.580 39.000 -0.340 0.000 1.146 118 F HN 0.753 nan 8.300 nan 0.000 0.578 119 K N 0.934 121.371 120.400 0.062 0.000 2.127 119 K HA -0.202 3.952 4.320 -0.277 0.000 0.208 119 K C 0.994 177.630 176.600 0.060 0.000 1.047 119 K CA 1.724 58.043 56.287 0.053 0.000 0.927 119 K CB 0.035 32.568 32.500 0.055 0.000 0.716 119 K HN 0.535 nan 8.250 nan 0.000 0.450 120 E N 0.285 120.526 120.200 0.068 0.000 2.444 120 E HA 0.007 4.191 4.350 -0.277 0.000 0.191 120 E C -0.535 176.100 176.600 0.059 0.000 1.041 120 E CA 0.344 56.785 56.400 0.068 0.000 0.883 120 E CB 0.522 30.275 29.700 0.089 0.000 1.024 120 E HN 0.147 nan 8.360 nan 0.000 0.470 121 D N 0.335 120.772 120.400 0.062 0.000 2.735 121 D HA 0.168 4.642 4.640 -0.277 0.000 0.291 121 D C 0.611 176.995 176.300 0.141 0.000 1.205 121 D CA -0.090 53.959 54.000 0.082 0.000 0.777 121 D CB -0.080 40.733 40.800 0.021 0.000 1.234 121 D HN -0.049 nan 8.370 nan 0.000 0.520 122 L N 0.088 121.377 121.223 0.111 0.000 2.418 122 L HA 0.246 4.420 4.340 -0.277 0.000 0.218 122 L C 0.994 177.972 176.870 0.181 0.000 1.125 122 L CA 0.634 55.534 54.840 0.100 0.000 0.835 122 L CB 0.215 42.308 42.059 0.057 0.000 0.953 122 L HN 0.239 nan 8.230 nan 0.000 0.454 123 E N 0.111 120.430 120.200 0.199 0.000 2.340 123 E HA 0.308 4.492 4.350 -0.277 0.000 0.273 123 E C -1.276 175.236 176.600 -0.147 0.000 0.891 123 E CA -0.760 55.708 56.400 0.113 0.000 0.757 123 E CB 2.471 32.185 29.700 0.025 0.000 1.231 123 E HN -0.053 nan 8.360 nan 0.000 0.439 124 L N 3.854 124.783 121.223 -0.491 0.000 2.410 124 L HA 0.282 4.456 4.340 -0.277 0.000 0.273 124 L C -1.103 175.424 176.870 -0.571 0.000 1.152 124 L CA 0.434 54.645 54.840 -1.047 0.000 0.855 124 L CB 0.207 41.675 42.059 -0.986 0.000 1.129 124 L HN 0.653 nan 8.230 nan 0.000 0.463 125 D N 1.940 121.954 120.400 -0.643 0.000 2.692 125 D HA 0.367 4.841 4.640 -0.277 0.000 0.303 125 D C -1.503 174.437 176.300 -0.600 0.000 1.278 125 D CA -0.526 53.217 54.000 -0.429 0.000 0.852 125 D CB 0.651 41.357 40.800 -0.156 0.000 1.375 125 D HN 0.310 nan 8.370 nan 0.000 0.453 126 Y N -1.600 118.668 120.300 -0.054 0.000 2.662 126 Y HA 0.313 4.698 4.550 -0.275 0.000 0.335 126 Y C 0.780 176.714 175.900 0.057 0.000 1.066 126 Y CA -1.156 56.947 58.100 0.006 0.000 1.116 126 Y CB 0.883 39.350 38.460 0.011 0.000 1.308 126 Y HN 0.533 nan 8.280 nan 0.000 0.502 127 Y N 1.099 121.503 120.300 0.173 0.000 2.193 127 Y HA -0.255 4.128 4.550 -0.278 0.000 0.285 127 Y C 1.642 177.600 175.900 0.095 0.000 1.166 127 Y CA 2.282 60.451 58.100 0.114 0.000 1.181 127 Y CB 0.008 38.528 38.460 0.100 0.000 0.976 127 Y HN 0.714 nan 8.280 nan 0.000 0.520 128 E N 0.042 120.313 120.200 0.118 0.000 2.333 128 E HA -0.159 4.025 4.350 -0.277 0.000 0.198 128 E C 1.436 178.004 176.600 -0.053 0.000 1.007 128 E CA 1.283 57.679 56.400 -0.006 0.000 0.845 128 E CB -0.177 29.556 29.700 0.054 0.000 0.766 128 E HN 0.547 nan 8.360 nan 0.000 0.507 129 D N -0.834 119.563 120.400 -0.006 0.000 2.347 129 D HA 0.045 4.519 4.640 -0.277 0.000 0.213 129 D C 1.135 177.399 176.300 -0.060 0.000 0.985 129 D CA 0.921 54.914 54.000 -0.013 0.000 0.879 129 D CB 0.356 41.175 40.800 0.031 0.000 0.919 129 D HN 0.280 nan 8.370 nan 0.000 0.526 130 G N 1.400 110.121 108.800 -0.132 0.000 2.143 130 G HA2 -0.337 3.457 3.960 -0.277 0.000 0.248 130 G HA3 -0.337 3.457 3.960 -0.277 0.000 0.248 130 G C 0.634 175.497 174.900 -0.062 0.000 0.991 130 G CA 0.348 45.358 45.100 -0.151 0.000 0.689 130 G HN 0.410 nan 8.290 nan 0.000 0.522 131 N N -0.678 118.009 118.700 -0.023 0.000 2.184 131 N HA 0.328 4.902 4.740 -0.277 0.000 0.206 131 N C 2.034 177.586 175.510 0.070 0.000 1.151 131 N CA -0.177 52.886 53.050 0.021 0.000 0.878 131 N CB 0.238 38.736 38.487 0.019 0.000 1.014 131 N HN 0.369 nan 8.380 nan 0.000 0.512 132 L N 0.611 121.887 121.223 0.088 0.000 2.141 132 L HA -0.143 4.031 4.340 -0.277 0.000 0.209 132 L C 2.513 179.466 176.870 0.137 0.000 1.094 132 L CA 1.348 56.288 54.840 0.167 0.000 0.763 132 L CB -0.221 41.965 42.059 0.211 0.000 0.908 132 L HN 0.332 nan 8.230 nan 0.000 0.437 133 Q N 0.235 120.090 119.800 0.093 0.000 2.163 133 Q HA -0.127 4.047 4.340 -0.277 0.000 0.198 133 Q C 2.170 178.190 176.000 0.033 0.000 0.954 133 Q CA 0.817 56.640 55.803 0.033 0.000 0.851 133 Q CB 0.278 29.066 28.738 0.083 0.000 0.928 133 Q HN 0.379 nan 8.270 nan 0.000 0.459 134 K N 0.454 120.889 120.400 0.057 0.000 2.063 134 K HA -0.159 3.995 4.320 -0.277 0.000 0.208 134 K C 2.039 178.687 176.600 0.081 0.000 1.048 134 K CA 1.290 57.611 56.287 0.056 0.000 0.928 134 K CB -0.021 32.507 32.500 0.048 0.000 0.713 134 K HN 0.125 nan 8.250 nan 0.000 0.442 135 K N 0.569 121.047 120.400 0.129 0.000 2.097 135 K HA -0.085 4.069 4.320 -0.277 0.000 0.205 135 K C 2.238 179.000 176.600 0.270 0.000 1.050 135 K CA 1.090 57.502 56.287 0.209 0.000 0.938 135 K CB -0.122 32.539 32.500 0.269 0.000 0.718 135 K HN 0.128 nan 8.250 nan 0.000 0.442 136 A N 1.682 124.571 122.820 0.116 0.000 1.933 136 A HA -0.219 3.935 4.320 -0.277 0.000 0.218 136 A C 1.868 179.438 177.584 -0.023 0.000 1.175 136 A CA 1.553 53.502 52.037 -0.146 0.000 0.628 136 A CB -0.346 18.431 19.000 -0.371 0.000 0.814 136 A HN 0.308 nan 8.150 nan 0.000 0.444 137 E N -0.149 120.057 120.200 0.009 0.000 2.072 137 E HA -0.153 4.031 4.350 -0.277 0.000 0.191 137 E C 2.043 178.676 176.600 0.055 0.000 0.985 137 E CA 1.174 57.588 56.400 0.024 0.000 0.801 137 E CB -0.140 29.574 29.700 0.023 0.000 0.750 137 E HN 0.537 nan 8.360 nan 0.000 0.452 138 K N 0.245 120.690 120.400 0.074 0.000 2.057 138 K HA -0.104 4.050 4.320 -0.277 0.000 0.207 138 K C 2.247 178.912 176.600 0.108 0.000 1.049 138 K CA 1.517 57.855 56.287 0.085 0.000 0.931 138 K CB -0.218 32.334 32.500 0.087 0.000 0.714 138 K HN 0.087 nan 8.250 nan 0.000 0.440 139 T N 1.566 116.201 114.554 0.134 0.000 2.821 139 T HA -0.058 4.126 4.350 -0.277 0.000 0.267 139 T C 1.523 176.338 174.700 0.192 0.000 1.046 139 T CA 0.936 63.135 62.100 0.164 0.000 1.139 139 T CB -0.189 68.802 68.868 0.206 0.000 0.871 139 T HN 0.190 nan 8.240 nan 0.000 0.454 140 N N 1.541 120.332 118.700 0.153 0.000 2.205 140 N HA -0.017 4.557 4.740 -0.277 0.000 0.186 140 N C 1.796 177.379 175.510 0.123 0.000 1.015 140 N CA 0.839 53.987 53.050 0.162 0.000 0.862 140 N CB -0.484 38.052 38.487 0.081 0.000 0.986 140 N HN 0.391 nan 8.380 nan 0.000 0.429 141 L N 0.343 121.627 121.223 0.102 0.000 2.083 141 L HA -0.093 4.081 4.340 -0.277 0.000 0.209 141 L C 2.193 179.134 176.870 0.118 0.000 1.083 141 L CA 0.776 55.665 54.840 0.082 0.000 0.752 141 L CB -0.352 41.748 42.059 0.068 0.000 0.899 141 L HN 0.120 nan 8.230 nan 0.000 0.433 142 L N -1.546 119.784 121.223 0.178 0.000 2.095 142 L HA -0.156 4.018 4.340 -0.277 0.000 0.204 142 L C 2.499 179.599 176.870 0.384 0.000 1.080 142 L CA 0.737 55.733 54.840 0.260 0.000 0.759 142 L CB -0.443 41.771 42.059 0.258 0.000 0.914 142 L HN 0.196 nan 8.230 nan 0.000 0.439 143 F N 0.473 120.518 119.950 0.159 0.000 2.325 143 F HA -0.104 4.260 4.527 -0.271 0.000 0.299 143 F C 1.780 177.674 175.800 0.157 0.000 1.090 143 F CA 1.243 59.325 58.000 0.136 0.000 1.392 143 F CB -0.011 38.879 39.000 -0.184 0.000 1.053 143 F HN -0.082 nan 8.300 nan 0.000 0.521 144 L N -0.443 120.719 121.223 -0.102 0.000 2.513 144 L HA 0.205 4.379 4.340 -0.277 0.000 0.222 144 L C 0.528 177.323 176.870 -0.126 0.000 1.096 144 L CA 0.639 55.295 54.840 -0.307 0.000 0.857 144 L CB -0.386 41.527 42.059 -0.243 0.000 1.026 144 L HN 0.223 nan 8.230 nan 0.000 0.469 145 S N -0.272 115.421 115.700 -0.011 0.000 2.789 145 S HA 0.700 5.004 4.470 -0.277 0.000 0.286 145 S C -2.585 172.008 174.600 -0.012 0.000 1.153 145 S CA -1.109 57.083 58.200 -0.013 0.000 1.084 145 S CB 1.292 64.475 63.200 -0.029 0.000 1.036 145 S HN -0.057 nan 8.310 nan 0.000 0.484 146 P HA 0.476 nan 4.420 nan 0.000 0.274 146 P C -2.795 174.584 177.300 0.133 0.000 1.246 146 P CA -1.487 61.637 63.100 0.040 0.000 0.795 146 P CB -0.359 31.362 31.700 0.036 0.000 1.006 147 P HA -0.016 nan 4.420 nan 0.000 0.274 147 P C 0.569 177.664 177.300 -0.342 0.000 1.246 147 P CA -0.211 62.782 63.100 -0.179 0.000 0.795 147 P CB 0.579 32.165 31.700 -0.190 0.000 1.006 148 Y N 3.063 122.856 120.300 -0.845 0.000 2.193 148 Y HA -0.286 4.089 4.550 -0.292 0.000 0.285 148 Y C 2.226 177.670 175.900 -0.760 0.000 1.166 148 Y CA 2.542 59.753 58.100 -1.482 0.000 1.181 148 Y CB -0.491 37.377 38.460 -0.987 0.000 0.976 148 Y HN 0.341 nan 8.280 nan 0.000 0.520 149 K N -0.651 119.568 120.400 -0.302 0.000 2.362 149 K HA -0.094 4.060 4.320 -0.277 0.000 0.200 149 K C 1.207 177.684 176.600 -0.206 0.000 1.046 149 K CA 1.598 57.761 56.287 -0.207 0.000 0.952 149 K CB -0.072 32.388 32.500 -0.067 0.000 0.753 149 K HN 0.240 nan 8.250 nan 0.000 0.466 150 E N 0.121 120.215 120.200 -0.175 0.000 2.447 150 E HA 0.004 4.188 4.350 -0.277 0.000 0.195 150 E C -0.346 176.291 176.600 0.062 0.000 1.028 150 E CA 0.046 56.420 56.400 -0.044 0.000 0.876 150 E CB 0.010 29.706 29.700 -0.006 0.000 0.885 150 E HN 0.297 nan 8.360 nan 0.000 0.500 151 W N 3.541 124.664 121.300 -0.295 0.000 2.295 151 W HA 0.061 4.545 4.660 -0.294 0.000 0.335 151 W C 0.728 177.132 176.519 -0.191 0.000 1.351 151 W CA -0.763 56.387 57.345 -0.326 0.000 1.273 151 W CB -0.056 29.043 29.460 -0.602 0.000 1.214 151 W HN -0.045 nan 8.180 nan 0.000 0.563 152 D N 0.396 120.864 120.400 0.114 0.000 2.477 152 D HA 0.167 4.641 4.640 -0.277 0.000 0.234 152 D C 0.305 176.738 176.300 0.220 0.000 1.048 152 D CA -0.613 53.461 54.000 0.123 0.000 0.959 152 D CB 0.983 41.817 40.800 0.057 0.000 1.408 152 D HN 0.102 nan 8.370 nan 0.000 0.496 153 D N 0.267 120.793 120.400 0.210 0.000 2.182 153 D HA -0.073 4.401 4.640 -0.277 0.000 0.201 153 D C 1.669 178.121 176.300 0.254 0.000 0.986 153 D CA 1.077 55.255 54.000 0.297 0.000 0.847 153 D CB 0.061 40.991 40.800 0.218 0.000 0.942 153 D HN 0.375 nan 8.370 nan 0.000 0.467 154 I N 0.710 121.370 120.570 0.148 0.000 2.270 154 I HA -0.109 3.895 4.170 -0.277 0.000 0.239 154 I C 2.160 178.317 176.117 0.068 0.000 1.080 154 I CA 0.947 62.306 61.300 0.100 0.000 1.383 154 I CB -0.173 37.862 38.000 0.059 0.000 1.097 154 I HN -0.183 nan 8.210 nan 0.000 0.420 155 K N 0.139 120.552 120.400 0.022 0.000 2.209 155 K HA -0.176 3.978 4.320 -0.277 0.000 0.204 155 K C 1.536 178.062 176.600 -0.123 0.000 1.048 155 K CA 1.168 57.422 56.287 -0.056 0.000 0.940 155 K CB -0.154 32.291 32.500 -0.092 0.000 0.729 155 K HN 0.237 nan 8.250 nan 0.000 0.451 156 Q N 0.162 119.932 119.800 -0.050 0.000 2.219 156 Q HA 0.148 4.322 4.340 -0.277 0.000 0.209 156 Q C -0.857 175.377 176.000 0.391 0.000 0.854 156 Q CA 0.086 55.837 55.803 -0.087 0.000 0.960 156 Q CB 0.636 29.152 28.738 -0.371 0.000 1.116 156 Q HN 0.084 nan 8.270 nan 0.000 0.500 157 K N -0.623 119.953 120.400 0.294 0.000 3.162 157 K HA -0.213 3.941 4.320 -0.277 0.000 0.268 157 K C -0.971 175.814 176.600 0.308 0.000 1.062 157 K CA 0.210 56.653 56.287 0.260 0.000 0.769 157 K CB -1.456 31.168 32.500 0.207 0.000 1.274 157 K HN 0.422 nan 8.250 nan 0.000 0.478 158 W N 2.075 123.470 121.300 0.158 0.000 2.322 158 W HA -0.023 4.417 4.660 -0.367 0.000 0.328 158 W C 1.167 177.638 176.519 -0.081 0.000 1.395 158 W CA 1.348 58.645 57.345 -0.081 0.000 1.267 158 W CB 0.541 29.923 29.460 -0.130 0.000 1.259 158 W HN 0.400 nan 8.180 nan 0.000 0.560 159 T N 1.675 115.756 114.554 -0.788 0.000 3.081 159 T HA 0.234 4.418 4.350 -0.277 0.000 0.250 159 T C 1.333 175.610 174.700 -0.706 0.000 1.100 159 T CA 0.770 62.509 62.100 -0.603 0.000 1.038 159 T CB 0.312 68.846 68.868 -0.557 0.000 0.962 159 T HN 0.944 nan 8.240 nan 0.000 0.516 160 G N 1.611 109.632 108.800 -1.298 0.000 2.307 160 G HA2 -0.236 3.558 3.960 -0.277 0.000 0.210 160 G HA3 -0.236 3.558 3.960 -0.277 0.000 0.210 160 G C 0.880 175.278 174.900 -0.837 0.000 1.005 160 G CA 0.219 44.934 45.100 -0.643 0.000 0.634 160 G HN 0.491 nan 8.290 nan 0.000 0.496 161 N N -0.019 117.890 118.700 -1.319 0.000 2.297 161 N HA 0.161 4.735 4.740 -0.277 0.000 0.208 161 N C 0.773 175.455 175.510 -1.380 0.000 1.176 161 N CA 0.955 53.204 53.050 -1.334 0.000 0.882 161 N CB 1.078 39.062 38.487 -0.839 0.000 1.134 161 N HN 0.885 nan 8.380 nan 0.000 0.489 162 R N -0.788 118.765 120.500 -1.578 0.000 2.712 162 R HA 0.261 4.435 4.340 -0.277 0.000 0.272 162 R C -1.837 174.194 176.300 -0.448 0.000 1.032 162 R CA -0.603 55.082 56.100 -0.692 0.000 0.874 162 R CB 0.370 30.421 30.300 -0.416 0.000 1.256 162 R HN -0.250 nan 8.270 nan 0.000 0.468 163 Y N 1.325 121.856 120.300 0.385 0.000 2.504 163 Y HA 0.118 4.509 4.550 -0.266 0.000 0.351 163 Y C 0.850 176.891 175.900 0.236 0.000 0.988 163 Y CA -0.176 58.170 58.100 0.409 0.000 1.239 163 Y CB 1.130 39.879 38.460 0.483 0.000 1.128 163 Y HN 0.748 nan 8.280 nan 0.000 0.525 164 D N 2.348 122.907 120.400 0.266 0.000 2.309 164 D HA -0.202 4.272 4.640 -0.277 0.000 0.212 164 D C 1.814 178.273 176.300 0.265 0.000 0.968 164 D CA 1.007 55.103 54.000 0.160 0.000 0.882 164 D CB -0.113 40.712 40.800 0.042 0.000 0.918 164 D HN 0.623 nan 8.370 nan 0.000 0.503 165 F N -0.932 119.128 119.950 0.184 0.000 2.546 165 F HA 0.094 4.457 4.527 -0.274 0.000 0.298 165 F C 1.410 177.283 175.800 0.122 0.000 1.120 165 F CA 0.472 58.526 58.000 0.090 0.000 1.456 165 F CB -0.490 38.491 39.000 -0.033 0.000 1.088 165 F HN -0.107 nan 8.300 nan 0.000 0.572 166 L N -0.997 119.975 121.223 -0.417 0.000 2.567 166 L HA 0.173 4.347 4.340 -0.277 0.000 0.225 166 L C -0.450 176.323 176.870 -0.162 0.000 1.119 166 L CA -0.074 54.537 54.840 -0.381 0.000 0.871 166 L CB -0.278 41.509 42.059 -0.453 0.000 1.036 166 L HN 0.105 nan 8.230 nan 0.000 0.459 167 Y N -1.223 119.068 120.300 -0.014 0.000 2.549 167 Y HA 0.390 4.765 4.550 -0.292 0.000 0.339 167 Y C 0.175 176.050 175.900 -0.043 0.000 1.053 167 Y CA -1.031 57.041 58.100 -0.047 0.000 1.105 167 Y CB 1.345 39.723 38.460 -0.137 0.000 1.258 167 Y HN -0.252 nan 8.280 nan 0.000 0.478 168 E N 3.197 123.452 120.200 0.091 0.000 2.042 168 E HA 0.310 4.494 4.350 -0.277 0.000 0.260 168 E C -2.188 174.414 176.600 0.004 0.000 0.975 168 E CA -2.694 53.729 56.400 0.039 0.000 0.799 168 E CB 0.733 30.440 29.700 0.012 0.000 1.131 168 E HN 0.237 nan 8.360 nan 0.000 0.423 169 P HA -0.153 nan 4.420 nan 0.000 0.223 169 P C 0.601 177.858 177.300 -0.072 0.000 1.144 169 P CA 1.028 64.088 63.100 -0.066 0.000 0.783 169 P CB 0.247 31.906 31.700 -0.067 0.000 0.771 170 S N -2.789 112.882 115.700 -0.047 0.000 2.593 170 S HA 0.113 4.417 4.470 -0.277 0.000 0.217 170 S C 0.768 175.337 174.600 -0.052 0.000 0.966 170 S CA 0.070 58.243 58.200 -0.045 0.000 0.914 170 S CB -0.351 62.833 63.200 -0.026 0.000 0.776 170 S HN -0.046 nan 8.310 nan 0.000 0.523 171 K N 1.220 121.581 120.400 -0.065 0.000 2.426 171 K HA 0.623 4.777 4.320 -0.277 0.000 0.254 171 K C -1.513 175.016 176.600 -0.119 0.000 0.936 171 K CA -0.772 55.472 56.287 -0.072 0.000 0.801 171 K CB 1.158 33.628 32.500 -0.050 0.000 1.139 171 K HN 0.214 nan 8.250 nan 0.000 0.424 172 L N 4.584 125.732 121.223 -0.124 0.000 2.317 172 L HA 0.694 4.868 4.340 -0.277 0.000 0.281 172 L C -0.308 176.460 176.870 -0.171 0.000 1.024 172 L CA -1.213 53.519 54.840 -0.180 0.000 0.810 172 L CB 1.738 43.698 42.059 -0.165 0.000 1.240 172 L HN 0.553 nan 8.230 nan 0.000 0.427 173 V N -0.953 118.801 119.914 -0.267 0.000 3.141 173 V HA 0.611 4.565 4.120 -0.277 0.000 0.312 173 V C 0.293 176.224 176.094 -0.272 0.000 1.157 173 V CA -0.334 61.823 62.300 -0.239 0.000 1.041 173 V CB 1.892 33.465 31.823 -0.417 0.000 1.071 173 V HN 0.773 nan 8.190 nan 0.000 0.441 174 S N 0.143 115.793 115.700 -0.083 0.000 2.593 174 S HA 0.448 4.752 4.470 -0.277 0.000 0.236 174 S C -0.101 174.586 174.600 0.145 0.000 0.991 174 S CA -0.200 57.997 58.200 -0.005 0.000 0.963 174 S CB -0.712 62.528 63.200 0.067 0.000 0.865 174 S HN 1.284 nan 8.310 nan 0.000 0.488 175 F N 0.179 120.160 119.950 0.052 0.000 2.611 175 F HA 0.896 5.261 4.527 -0.271 0.000 0.324 175 F C -0.761 175.216 175.800 0.296 0.000 1.061 175 F CA -1.905 56.191 58.000 0.159 0.000 0.954 175 F CB 0.734 39.749 39.000 0.025 0.000 1.301 175 F HN 0.155 nan 8.300 nan 0.000 0.482 176 Y N -0.930 119.567 120.300 0.329 0.000 2.744 176 Y HA 0.880 5.272 4.550 -0.263 0.000 0.330 176 Y C -1.397 174.670 175.900 0.279 0.000 1.263 176 Y CA -1.766 56.492 58.100 0.263 0.000 1.065 176 Y CB 1.529 40.200 38.460 0.352 0.000 1.306 176 Y HN 0.795 nan 8.280 nan 0.000 0.459 177 R N 0.262 120.706 120.500 -0.093 0.000 2.831 177 R HA 0.627 4.801 4.340 -0.277 0.000 0.266 177 R C -1.324 174.945 176.300 -0.052 0.000 1.051 177 R CA -1.216 54.773 56.100 -0.185 0.000 0.943 177 R CB 1.890 32.182 30.300 -0.014 0.000 1.228 177 R HN 0.750 nan 8.270 nan 0.000 0.467 178 S N 0.578 116.267 115.700 -0.018 0.000 2.687 178 S HA 0.734 5.038 4.470 -0.277 0.000 0.283 178 S C -0.422 174.267 174.600 0.149 0.000 1.170 178 S CA -0.750 57.495 58.200 0.075 0.000 1.008 178 S CB 0.820 64.014 63.200 -0.011 0.000 1.026 178 S HN 0.521 nan 8.310 nan 0.000 0.541 179 M N 1.850 121.531 119.600 0.135 0.000 2.631 179 M HA 0.645 4.959 4.480 -0.277 0.000 0.288 179 M C -1.813 174.523 176.300 0.060 0.000 1.260 179 M CA -0.774 54.571 55.300 0.076 0.000 0.842 179 M CB 1.731 34.361 32.600 0.050 0.000 1.743 179 M HN 0.433 nan 8.290 nan 0.000 0.461 180 I N 2.927 123.492 120.570 -0.008 0.000 2.382 180 I HA 0.397 4.401 4.170 -0.277 0.000 0.285 180 I C -1.024 175.105 176.117 0.020 0.000 1.007 180 I CA -0.621 60.745 61.300 0.111 0.000 1.142 180 I CB 1.570 39.643 38.000 0.122 0.000 1.289 180 I HN 0.637 nan 8.210 nan 0.000 0.453 181 L N 7.173 128.437 121.223 0.067 0.000 2.375 181 L HA 0.576 4.750 4.340 -0.277 0.000 0.271 181 L C -0.101 176.776 176.870 0.013 0.000 1.107 181 L CA -0.594 54.269 54.840 0.038 0.000 0.806 181 L CB 1.291 43.396 42.059 0.078 0.000 1.146 181 L HN 0.547 nan 8.230 nan 0.000 0.447 182 I N -1.006 119.556 120.570 -0.014 0.000 2.730 182 I HA 0.728 4.732 4.170 -0.277 0.000 0.298 182 I C -0.642 175.442 176.117 -0.056 0.000 1.089 182 I CA -0.344 60.920 61.300 -0.059 0.000 1.041 182 I CB 2.388 40.330 38.000 -0.097 0.000 1.235 182 I HN 0.442 nan 8.210 nan 0.000 0.423 183 T N 2.396 116.901 114.554 -0.081 0.000 2.865 183 T HA 0.925 5.108 4.350 -0.277 0.000 0.294 183 T C -0.427 174.219 174.700 -0.091 0.000 1.119 183 T CA 0.120 62.178 62.100 -0.069 0.000 1.007 183 T CB 1.790 70.630 68.868 -0.048 0.000 1.225 183 T HN 1.534 nan 8.240 nan 0.000 0.515 184 G N 1.220 109.976 108.800 -0.073 0.000 2.357 184 G HA2 0.357 4.151 3.960 -0.277 0.000 0.289 184 G HA3 0.357 4.151 3.960 -0.277 0.000 0.289 184 G C -0.353 174.513 174.900 -0.056 0.000 1.302 184 G CA 0.002 45.063 45.100 -0.066 0.000 0.936 184 G HN 1.437 nan 8.290 nan 0.000 0.513 185 S N -0.147 115.527 115.700 -0.043 0.000 2.587 185 S HA 0.516 4.820 4.470 -0.277 0.000 0.260 185 S C 1.968 176.543 174.600 -0.042 0.000 1.353 185 S CA 0.977 59.155 58.200 -0.036 0.000 0.995 185 S CB 1.262 64.450 63.200 -0.021 0.000 0.912 185 S HN 2.297 nan 8.310 nan 0.000 0.568 186 A N 1.615 124.414 122.820 -0.035 0.000 1.940 186 A HA -0.090 4.064 4.320 -0.277 0.000 0.219 186 A C 2.469 180.034 177.584 -0.030 0.000 1.176 186 A CA 2.110 54.127 52.037 -0.034 0.000 0.631 186 A CB -1.679 17.305 19.000 -0.026 0.000 0.814 186 A HN 1.259 nan 8.150 nan 0.000 0.446 187 S N -0.129 115.559 115.700 -0.020 0.000 2.371 187 S HA -0.155 4.149 4.470 -0.277 0.000 0.224 187 S C 1.680 176.271 174.600 -0.016 0.000 1.029 187 S CA 1.247 59.443 58.200 -0.007 0.000 0.978 187 S CB -0.475 62.730 63.200 0.008 0.000 0.833 187 S HN 0.674 nan 8.310 nan 0.000 0.466 188 E N 1.075 121.257 120.200 -0.030 0.000 2.077 188 E HA -0.042 4.141 4.350 -0.277 0.000 0.193 188 E C 2.017 178.493 176.600 -0.206 0.000 0.989 188 E CA 1.113 57.467 56.400 -0.078 0.000 0.800 188 E CB -0.262 29.406 29.700 -0.053 0.000 0.746 188 E HN 0.384 nan 8.360 nan 0.000 0.452 189 I N 1.599 122.081 120.570 -0.146 0.000 2.163 189 I HA -0.267 3.737 4.170 -0.277 0.000 0.243 189 I C 2.750 178.797 176.117 -0.117 0.000 1.085 189 I CA 2.004 63.216 61.300 -0.146 0.000 1.347 189 I CB -1.590 36.356 38.000 -0.090 0.000 1.044 189 I HN 0.299 nan 8.210 nan 0.000 0.408 190 T N -0.616 113.898 114.554 -0.066 0.000 2.867 190 T HA -0.029 4.155 4.350 -0.277 0.000 0.268 190 T C 2.003 176.699 174.700 -0.006 0.000 1.057 190 T CA 1.068 63.155 62.100 -0.022 0.000 1.136 190 T CB -0.488 68.380 68.868 0.000 0.000 0.874 190 T HN 0.297 nan 8.240 nan 0.000 0.466 191 A N 1.290 124.093 122.820 -0.028 0.000 1.969 191 A HA 0.203 4.357 4.320 -0.277 0.000 0.218 191 A C 2.339 179.912 177.584 -0.019 0.000 1.169 191 A CA 0.991 53.059 52.037 0.051 0.000 0.635 191 A CB -0.727 18.374 19.000 0.169 0.000 0.810 191 A HN 0.583 nan 8.150 nan 0.000 0.445 192 I N -0.452 119.901 120.570 -0.362 0.000 2.202 192 I HA -0.251 3.753 4.170 -0.277 0.000 0.242 192 I C 2.413 178.607 176.117 0.129 0.000 1.091 192 I CA 1.475 62.544 61.300 -0.387 0.000 1.368 192 I CB -0.262 37.388 38.000 -0.584 0.000 1.058 192 I HN 0.256 nan 8.210 nan 0.000 0.410 193 K N 0.894 121.339 120.400 0.075 0.000 2.063 193 K HA -0.248 3.906 4.320 -0.277 0.000 0.208 193 K C 2.151 178.903 176.600 0.253 0.000 1.048 193 K CA 1.477 57.864 56.287 0.168 0.000 0.928 193 K CB -0.233 32.312 32.500 0.076 0.000 0.713 193 K HN 0.199 nan 8.250 nan 0.000 0.442 194 K N 1.111 121.623 120.400 0.187 0.000 2.032 194 K HA -0.181 3.973 4.320 -0.277 0.000 0.209 194 K C 2.143 178.895 176.600 0.254 0.000 1.048 194 K CA 1.525 57.925 56.287 0.189 0.000 0.927 194 K CB -0.173 32.416 32.500 0.148 0.000 0.712 194 K HN 0.151 nan 8.250 nan 0.000 0.441 195 A N 1.125 124.153 122.820 0.348 0.000 1.972 195 A HA -0.180 3.974 4.320 -0.277 0.000 0.219 195 A C 1.997 179.870 177.584 0.482 0.000 1.169 195 A CA 1.199 53.497 52.037 0.435 0.000 0.635 195 A CB -0.971 18.387 19.000 0.596 0.000 0.810 195 A HN 0.769 nan 8.150 nan 0.000 0.446 196 W N 1.126 122.594 121.300 0.280 0.000 2.408 196 W HA -0.137 4.360 4.660 -0.273 0.000 0.311 196 W C 1.405 178.001 176.519 0.129 0.000 1.190 196 W CA 1.627 59.010 57.345 0.063 0.000 1.321 196 W CB -0.399 29.029 29.460 -0.052 0.000 1.143 196 W HN 0.375 nan 8.180 nan 0.000 0.501 197 N N 0.886 119.738 118.700 0.253 0.000 2.223 197 N HA -0.172 4.402 4.740 -0.277 0.000 0.185 197 N C 1.282 176.795 175.510 0.005 0.000 1.016 197 N CA 1.710 54.837 53.050 0.127 0.000 0.863 197 N CB -0.629 37.963 38.487 0.175 0.000 0.983 197 N HN 0.452 nan 8.380 nan 0.000 0.429 198 E N 0.503 120.731 120.200 0.047 0.000 2.489 198 E HA 0.092 4.276 4.350 -0.277 0.000 0.193 198 E C -0.207 176.378 176.600 -0.026 0.000 1.057 198 E CA -0.054 56.358 56.400 0.019 0.000 0.866 198 E CB 0.150 29.895 29.700 0.076 0.000 0.916 198 E HN 0.204 nan 8.360 nan 0.000 0.500 199 K N 0.970 121.310 120.400 -0.100 0.000 3.129 199 K HA -0.161 3.993 4.320 -0.277 0.000 0.273 199 K C -0.268 176.509 176.600 0.295 0.000 1.123 199 K CA 0.197 56.370 56.287 -0.190 0.000 0.800 199 K CB -1.358 30.877 32.500 -0.442 0.000 1.238 199 K HN 0.059 nan 8.250 nan 0.000 0.492 200 N N 0.984 119.899 118.700 0.359 0.000 2.521 200 N HA 0.009 4.583 4.740 -0.277 0.000 0.236 200 N C 0.620 176.327 175.510 0.328 0.000 1.067 200 N CA -0.337 52.900 53.050 0.311 0.000 0.939 200 N CB 0.265 38.874 38.487 0.203 0.000 1.201 200 N HN 0.398 nan 8.380 nan 0.000 0.511 201 W N 4.514 125.779 121.300 -0.058 0.000 2.388 201 W HA -0.167 4.326 4.660 -0.279 0.000 0.294 201 W C 0.930 177.357 176.519 -0.153 0.000 1.212 201 W CA 0.770 57.781 57.345 -0.557 0.000 1.271 201 W CB -0.007 29.070 29.460 -0.639 0.000 1.126 201 W HN 0.506 nan 8.180 nan 0.000 0.535 202 N N 0.977 119.557 118.700 -0.199 0.000 2.166 202 N HA -0.249 4.325 4.740 -0.277 0.000 0.186 202 N C 1.779 177.119 175.510 -0.284 0.000 1.019 202 N CA 2.109 54.995 53.050 -0.273 0.000 0.856 202 N CB -0.604 37.849 38.487 -0.057 0.000 0.993 202 N HN 0.196 nan 8.380 nan 0.000 0.426 203 Q N -1.010 118.710 119.800 -0.133 0.000 2.083 203 Q HA 0.045 4.218 4.340 -0.277 0.000 0.198 203 Q C 1.750 177.692 176.000 -0.096 0.000 0.969 203 Q CA 1.050 56.787 55.803 -0.111 0.000 0.838 203 Q CB -0.461 28.308 28.738 0.052 0.000 0.900 203 Q HN 0.426 nan 8.270 nan 0.000 0.436 204 F N 0.931 120.819 119.950 -0.103 0.000 2.069 204 F HA -0.233 4.127 4.527 -0.278 0.000 0.298 204 F C 1.971 177.657 175.800 -0.191 0.000 1.113 204 F CA 2.084 60.114 58.000 0.051 0.000 1.214 204 F CB -0.382 38.677 39.000 0.099 0.000 0.978 204 F HN 0.273 nan 8.300 nan 0.000 0.474 205 M N -0.412 118.792 119.600 -0.661 0.000 2.460 205 M HA -0.070 4.244 4.480 -0.277 0.000 0.263 205 M C 1.570 177.490 176.300 -0.633 0.000 1.071 205 M CA 1.643 56.437 55.300 -0.843 0.000 1.096 205 M CB -0.740 31.128 32.600 -1.219 0.000 1.408 205 M HN -0.035 nan 8.290 nan 0.000 0.463 206 K N 0.109 120.171 120.400 -0.565 0.000 2.365 206 K HA 0.012 4.166 4.320 -0.277 0.000 0.199 206 K C 0.941 177.216 176.600 -0.542 0.000 1.045 206 K CA 0.893 56.862 56.287 -0.530 0.000 0.962 206 K CB -0.197 31.986 32.500 -0.527 0.000 0.759 206 K HN 0.379 nan 8.250 nan 0.000 0.469 207 F N 0.909 120.633 119.950 -0.377 0.000 2.748 207 F HA 0.081 4.443 4.527 -0.277 0.000 0.299 207 F C 1.105 176.704 175.800 -0.335 0.000 1.154 207 F CA 0.494 58.300 58.000 -0.324 0.000 1.446 207 F CB -0.015 38.777 39.000 -0.347 0.000 1.112 207 F HN 0.027 nan 8.300 nan 0.000 0.584 208 G N 1.307 109.932 108.800 -0.292 0.000 3.322 208 G HA2 -0.160 3.634 3.960 -0.277 0.000 0.686 208 G HA3 -0.160 3.634 3.960 -0.277 0.000 0.686 208 G C -0.938 173.760 174.900 -0.337 0.000 1.015 208 G CA -0.953 43.950 45.100 -0.329 0.000 0.826 208 G HN 0.143 nan 8.290 nan 0.000 0.538 209 I N 2.075 122.389 120.570 -0.427 0.000 2.418 209 I HA 0.604 4.608 4.170 -0.277 0.000 0.287 209 I C 0.936 176.959 176.117 -0.157 0.000 1.008 209 I CA -0.601 60.518 61.300 -0.302 0.000 1.104 209 I CB 2.161 40.049 38.000 -0.187 0.000 1.264 209 I HN 0.771 nan 8.210 nan 0.000 0.438 210 G N 4.212 112.846 108.800 -0.277 0.000 2.343 210 G HA2 0.626 4.420 3.960 -0.277 0.000 0.319 210 G HA3 0.626 4.420 3.960 -0.277 0.000 0.319 210 G C -0.908 173.796 174.900 -0.326 0.000 1.126 210 G CA -0.114 44.850 45.100 -0.226 0.000 0.889 210 G HN 0.825 nan 8.290 nan 0.000 0.457 211 H N -0.136 118.877 119.070 -0.095 0.000 3.448 211 H HA 0.855 5.245 4.556 -0.276 0.000 0.311 211 H C 0.445 175.904 175.328 0.219 0.000 1.666 211 H CA -0.579 55.532 56.048 0.106 0.000 1.221 211 H CB 1.190 31.120 29.762 0.280 0.000 1.749 211 H HN 0.760 nan 8.280 nan 0.000 0.659 212 G N -1.147 107.967 108.800 0.523 0.000 3.257 212 G HA2 0.353 4.147 3.960 -0.277 0.000 0.205 212 G HA3 0.353 4.147 3.960 -0.277 0.000 0.205 212 G C -1.094 174.097 174.900 0.485 0.000 1.234 212 G CA -0.817 44.498 45.100 0.359 0.000 0.918 212 G HN 0.920 nan 8.290 nan 0.000 0.602 213 Q N -0.910 119.056 119.800 0.276 0.000 2.354 213 Q HA 0.288 4.462 4.340 -0.277 0.000 0.244 213 Q C 1.408 177.409 176.000 0.002 0.000 0.969 213 Q CA 0.528 56.424 55.803 0.155 0.000 0.885 213 Q CB 1.045 29.838 28.738 0.092 0.000 1.241 213 Q HN 0.586 nan 8.270 nan 0.000 0.461 214 T N 0.149 114.518 114.554 -0.309 0.000 2.849 214 T HA -0.131 4.053 4.350 -0.277 0.000 0.270 214 T C 0.909 175.338 174.700 -0.453 0.000 1.066 214 T CA 1.583 63.114 62.100 -0.949 0.000 1.130 214 T CB -0.185 68.272 68.868 -0.686 0.000 0.864 214 T HN 0.655 nan 8.240 nan 0.000 0.481 215 N N 1.252 119.888 118.700 -0.106 0.000 2.336 215 N HA 0.151 4.725 4.740 -0.277 0.000 0.189 215 N C 0.349 175.918 175.510 0.097 0.000 1.113 215 N CA 0.128 53.219 53.050 0.069 0.000 0.858 215 N CB 0.288 38.914 38.487 0.231 0.000 0.970 215 N HN 0.467 nan 8.380 nan 0.000 0.471 216 S N 0.367 116.134 115.700 0.112 0.000 2.488 216 S HA 0.360 4.664 4.470 -0.277 0.000 0.278 216 S C 1.382 176.094 174.600 0.186 0.000 1.259 216 S CA -0.308 57.981 58.200 0.149 0.000 1.061 216 S CB 0.849 64.168 63.200 0.198 0.000 0.910 216 S HN 0.319 nan 8.310 nan 0.000 0.491 217 A N 4.866 127.770 122.820 0.140 0.000 1.845 217 A HA -0.072 4.082 4.320 -0.277 0.000 0.215 217 A C 2.444 180.106 177.584 0.131 0.000 1.195 217 A CA 2.074 54.193 52.037 0.136 0.000 0.616 217 A CB -1.397 17.680 19.000 0.128 0.000 0.832 217 A HN 1.239 nan 8.150 nan 0.000 0.443 218 S N -0.745 115.057 115.700 0.170 0.000 2.428 218 S HA -0.032 4.272 4.470 -0.277 0.000 0.230 218 S C 1.701 176.416 174.600 0.192 0.000 1.014 218 S CA 0.985 59.286 58.200 0.168 0.000 0.957 218 S CB -0.236 63.118 63.200 0.256 0.000 0.784 218 S HN 0.580 nan 8.310 nan 0.000 0.499 219 R N -1.256 119.404 120.500 0.267 0.000 2.362 219 R HA 0.450 4.624 4.340 -0.277 0.000 0.227 219 R C 0.616 177.252 176.300 0.559 0.000 0.905 219 R CA 0.159 56.501 56.100 0.403 0.000 1.067 219 R CB 0.174 30.681 30.300 0.345 0.000 1.078 219 R HN 0.530 nan 8.270 nan 0.000 0.516 220 F N -0.787 119.281 119.950 0.197 0.000 1.827 220 F HA 0.129 4.487 4.527 -0.280 0.000 0.264 220 F C 1.315 177.106 175.800 -0.014 0.000 1.109 220 F CA -0.063 58.035 58.000 0.162 0.000 1.264 220 F CB 0.616 39.729 39.000 0.190 0.000 1.648 220 F HN -0.227 nan 8.300 nan 0.000 0.513 221 E N 1.082 121.488 120.200 0.344 0.000 2.072 221 E HA -0.094 4.090 4.350 -0.277 0.000 0.190 221 E C 2.010 178.614 176.600 0.006 0.000 0.982 221 E CA 1.613 58.149 56.400 0.226 0.000 0.803 221 E CB 0.010 29.843 29.700 0.222 0.000 0.755 221 E HN 0.408 nan 8.360 nan 0.000 0.453 222 L N 0.661 121.851 121.223 -0.054 0.000 2.056 222 L HA -0.095 4.079 4.340 -0.277 0.000 0.207 222 L C -0.711 175.958 176.870 -0.335 0.000 1.078 222 L CA 1.005 55.761 54.840 -0.141 0.000 0.749 222 L CB -1.084 40.907 42.059 -0.113 0.000 0.901 222 L HN 0.104 nan 8.230 nan 0.000 0.433 223 P HA -0.155 nan 4.420 nan 0.000 0.216 223 P C 1.000 177.566 177.300 -1.222 0.000 1.153 223 P CA 1.278 63.720 63.100 -1.097 0.000 0.848 223 P CB 0.047 30.603 31.700 -1.908 0.000 0.787 224 D N -0.422 119.541 120.400 -0.728 0.000 2.116 224 D HA -0.160 4.314 4.640 -0.277 0.000 0.193 224 D C 1.839 178.013 176.300 -0.210 0.000 0.998 224 D CA 1.301 55.100 54.000 -0.334 0.000 0.836 224 D CB -0.737 40.006 40.800 -0.095 0.000 0.951 224 D HN 0.054 nan 8.370 nan 0.000 0.449 225 L N -0.245 120.844 121.223 -0.222 0.000 2.093 225 L HA -0.102 4.072 4.340 -0.277 0.000 0.208 225 L C 2.494 179.235 176.870 -0.215 0.000 1.085 225 L CA 0.354 55.075 54.840 -0.198 0.000 0.755 225 L CB -0.356 41.594 42.059 -0.182 0.000 0.904 225 L HN 0.152 nan 8.230 nan 0.000 0.435 226 L N -0.764 120.302 121.223 -0.263 0.000 2.046 226 L HA -0.197 3.977 4.340 -0.277 0.000 0.208 226 L C 2.361 179.148 176.870 -0.138 0.000 1.077 226 L CA 1.832 56.539 54.840 -0.222 0.000 0.747 226 L CB -0.568 41.387 42.059 -0.172 0.000 0.896 226 L HN 0.004 nan 8.230 nan 0.000 0.432 227 F N 0.464 120.233 119.950 -0.302 0.000 2.126 227 F HA -0.159 4.204 4.527 -0.275 0.000 0.299 227 F C 2.675 178.110 175.800 -0.609 0.000 1.096 227 F CA 1.320 59.016 58.000 -0.507 0.000 1.255 227 F CB -1.196 37.151 39.000 -1.087 0.000 0.997 227 F HN 0.149 nan 8.300 nan 0.000 0.479 228 R N 0.395 120.770 120.500 -0.207 0.000 2.091 228 R HA -0.165 4.009 4.340 -0.277 0.000 0.238 228 R C 2.135 178.362 176.300 -0.122 0.000 1.136 228 R CA 1.507 57.590 56.100 -0.028 0.000 0.959 228 R CB -0.374 29.929 30.300 0.006 0.000 0.856 228 R HN 0.278 nan 8.270 nan 0.000 0.437 229 K N -0.938 119.327 120.400 -0.226 0.000 2.148 229 K HA -0.169 3.985 4.320 -0.277 0.000 0.204 229 K C 1.951 178.313 176.600 -0.398 0.000 1.050 229 K CA 1.384 57.493 56.287 -0.297 0.000 0.942 229 K CB -0.127 32.119 32.500 -0.423 0.000 0.724 229 K HN 0.289 nan 8.250 nan 0.000 0.446 230 H N -0.501 118.182 119.070 -0.646 0.000 2.344 230 H HA 0.037 4.428 4.556 -0.275 0.000 0.307 230 H C 1.513 176.453 175.328 -0.647 0.000 1.057 230 H CA 1.391 56.984 56.048 -0.759 0.000 1.373 230 H CB 0.075 29.169 29.762 -1.112 0.000 1.421 230 H HN 0.002 nan 8.280 nan 0.000 0.532 231 F N 0.385 120.095 119.950 -0.401 0.000 2.335 231 F HA 0.235 4.595 4.527 -0.278 0.000 0.296 231 F C 2.182 177.864 175.800 -0.196 0.000 1.091 231 F CA 0.827 58.629 58.000 -0.330 0.000 1.399 231 F CB -0.556 38.277 39.000 -0.279 0.000 1.067 231 F HN 0.467 nan 8.300 nan 0.000 0.520 232 A N 0.753 123.577 122.820 0.007 0.000 5.175 232 A HA -0.540 3.614 4.320 -0.277 0.000 0.332 232 A C 1.899 179.519 177.584 0.061 0.000 1.800 232 A CA 2.365 54.412 52.037 0.016 0.000 0.707 232 A CB -1.915 17.061 19.000 -0.039 0.000 1.405 232 A HN 0.338 nan 8.150 nan 0.000 0.388 233 K N 0.698 121.117 120.400 0.033 0.000 2.074 233 K HA -0.218 3.936 4.320 -0.277 0.000 0.209 233 K C 1.423 178.049 176.600 0.044 0.000 1.048 233 K CA 2.179 58.484 56.287 0.030 0.000 0.926 233 K CB -0.377 32.134 32.500 0.019 0.000 0.713 233 K HN 0.850 nan 8.250 nan 0.000 0.444 234 N N -0.422 118.325 118.700 0.079 0.000 2.383 234 N HA -0.134 4.440 4.740 -0.277 0.000 0.192 234 N C -0.567 174.980 175.510 0.062 0.000 1.141 234 N CA 0.009 53.116 53.050 0.095 0.000 0.851 234 N CB -0.070 38.505 38.487 0.147 0.000 0.976 234 N HN 0.163 nan 8.380 nan 0.000 0.465 235 Y N 3.117 123.305 120.300 -0.186 0.000 2.335 235 Y HA 0.391 4.774 4.550 -0.277 0.000 0.339 235 Y C -1.690 174.020 175.900 -0.316 0.000 0.987 235 Y CA -2.545 55.263 58.100 -0.487 0.000 1.140 235 Y CB 1.549 39.738 38.460 -0.451 0.000 1.173 235 Y HN -0.113 nan 8.280 nan 0.000 0.486 236 P HA 0.254 nan 4.420 nan 0.000 0.245 236 P C -0.146 176.752 177.300 -0.670 0.000 1.203 236 P CA 0.983 63.772 63.100 -0.519 0.000 0.792 236 P CB 0.549 32.078 31.700 -0.286 0.000 0.997 237 G N 0.351 108.334 108.800 -1.361 0.000 2.674 237 G HA2 -0.116 3.678 3.960 -0.277 0.000 0.686 237 G HA3 -0.116 3.678 3.960 -0.277 0.000 0.686 237 G C -0.205 174.359 174.900 -0.561 0.000 1.195 237 G CA -0.348 44.249 45.100 -0.837 0.000 0.776 237 G HN 0.168 nan 8.290 nan 0.000 0.654 238 L N 0.834 121.960 121.223 -0.161 0.000 2.056 238 L HA 0.062 4.236 4.340 -0.277 0.000 0.207 238 L C 2.747 179.550 176.870 -0.112 0.000 1.078 238 L CA 3.149 57.970 54.840 -0.031 0.000 0.749 238 L CB -0.641 41.327 42.059 -0.151 0.000 0.901 238 L HN 0.816 nan 8.230 nan 0.000 0.433 239 Q N -0.055 119.759 119.800 0.023 0.000 2.020 239 Q HA -0.183 3.991 4.340 -0.277 0.000 0.202 239 Q C 2.032 177.998 176.000 -0.057 0.000 0.982 239 Q CA 1.976 57.822 55.803 0.073 0.000 0.838 239 Q CB -0.420 28.407 28.738 0.149 0.000 0.899 239 Q HN 0.547 nan 8.270 nan 0.000 0.423 240 N N 0.171 118.826 118.700 -0.075 0.000 2.149 240 N HA -0.156 4.418 4.740 -0.277 0.000 0.188 240 N C 1.483 176.945 175.510 -0.079 0.000 1.019 240 N CA 1.519 54.523 53.050 -0.078 0.000 0.857 240 N CB -0.573 37.855 38.487 -0.099 0.000 0.997 240 N HN 0.392 nan 8.380 nan 0.000 0.426 241 A N 1.177 123.938 122.820 -0.099 0.000 1.902 241 A HA -0.043 4.111 4.320 -0.277 0.000 0.217 241 A C 2.352 179.794 177.584 -0.236 0.000 1.181 241 A CA 0.836 52.876 52.037 0.005 0.000 0.623 241 A CB -0.619 18.561 19.000 0.299 0.000 0.818 241 A HN 0.206 nan 8.150 nan 0.000 0.443 242 I N 0.047 120.262 120.570 -0.593 0.000 2.226 242 I HA -0.270 3.734 4.170 -0.277 0.000 0.245 242 I C 2.146 178.158 176.117 -0.175 0.000 1.100 242 I CA 1.210 62.104 61.300 -0.675 0.000 1.374 242 I CB -0.473 37.216 38.000 -0.519 0.000 1.057 242 I HN 0.286 nan 8.210 nan 0.000 0.413 243 N N 0.630 119.270 118.700 -0.100 0.000 2.069 243 N HA -0.148 4.426 4.740 -0.277 0.000 0.191 243 N C 1.930 177.447 175.510 0.012 0.000 1.031 243 N CA 1.716 54.753 53.050 -0.021 0.000 0.852 243 N CB -0.346 38.132 38.487 -0.016 0.000 1.018 243 N HN 0.222 nan 8.380 nan 0.000 0.423 244 S N -0.728 114.984 115.700 0.020 0.000 2.496 244 S HA -0.018 4.286 4.470 -0.277 0.000 0.224 244 S C 0.370 175.021 174.600 0.086 0.000 0.996 244 S CA 0.388 58.618 58.200 0.051 0.000 0.927 244 S CB 0.317 63.552 63.200 0.058 0.000 0.774 244 S HN 0.269 nan 8.310 nan 0.000 0.524 245 D N 0.286 120.765 120.400 0.133 0.000 3.060 245 D HA 0.211 4.685 4.640 -0.277 0.000 0.326 245 D C -2.193 174.280 176.300 0.288 0.000 1.253 245 D CA -1.728 52.389 54.000 0.195 0.000 0.737 245 D CB 0.678 41.623 40.800 0.241 0.000 1.260 245 D HN -0.015 nan 8.370 nan 0.000 0.542 246 P HA -0.122 nan 4.420 nan 0.000 0.218 246 P C 0.683 178.133 177.300 0.251 0.000 1.146 246 P CA 0.962 64.192 63.100 0.216 0.000 0.813 246 P CB 0.492 32.267 31.700 0.124 0.000 0.778 247 D N -0.408 120.091 120.400 0.165 0.000 2.312 247 D HA -0.068 4.406 4.640 -0.277 0.000 0.211 247 D C 1.419 177.752 176.300 0.055 0.000 0.964 247 D CA 0.851 54.907 54.000 0.094 0.000 0.877 247 D CB -0.173 40.653 40.800 0.044 0.000 0.924 247 D HN 0.162 nan 8.370 nan 0.000 0.515 248 K N -0.006 120.436 120.400 0.069 0.000 2.446 248 K HA 0.181 4.335 4.320 -0.277 0.000 0.203 248 K C -0.320 175.961 176.600 -0.531 0.000 1.027 248 K CA -0.154 55.999 56.287 -0.223 0.000 1.166 248 K CB 0.133 32.432 32.500 -0.335 0.000 0.869 248 K HN 0.121 nan 8.250 nan 0.000 0.504 249 F N -0.337 119.650 119.950 0.062 0.000 2.613 249 F HA 0.609 4.969 4.527 -0.279 0.000 0.310 249 F C -0.214 175.661 175.800 0.126 0.000 1.085 249 F CA -1.244 56.839 58.000 0.138 0.000 0.945 249 F CB 2.010 41.146 39.000 0.227 0.000 1.298 249 F HN -0.204 nan 8.300 nan 0.000 0.455 250 A N 0.465 123.441 122.820 0.260 0.000 2.608 250 A HA 0.680 4.834 4.320 -0.277 0.000 0.292 250 A C -1.962 175.466 177.584 -0.261 0.000 1.066 250 A CA -0.777 51.284 52.037 0.041 0.000 0.676 250 A CB 1.038 20.037 19.000 -0.001 0.000 1.277 250 A HN 0.484 nan 8.150 nan 0.000 0.413 251 V N 1.316 121.067 119.914 -0.272 0.000 2.439 251 V HA 0.466 4.419 4.120 -0.277 0.000 0.271 251 V C -0.285 175.707 176.094 -0.170 0.000 1.040 251 V CA 0.105 62.212 62.300 -0.321 0.000 1.002 251 V CB 0.612 32.338 31.823 -0.163 0.000 1.000 251 V HN 0.683 nan 8.190 nan 0.000 0.477 252 V N 5.943 125.759 119.914 -0.164 0.000 2.808 252 V HA 0.491 4.445 4.120 -0.277 0.000 0.308 252 V C -0.128 175.913 176.094 -0.088 0.000 1.099 252 V CA -1.040 61.194 62.300 -0.111 0.000 0.920 252 V CB 2.427 34.181 31.823 -0.114 0.000 1.014 252 V HN 0.785 nan 8.190 nan 0.000 0.425 253 R N 1.935 122.381 120.500 -0.089 0.000 2.357 253 R HA 0.404 4.578 4.340 -0.277 0.000 0.296 253 R C 1.501 177.721 176.300 -0.133 0.000 1.052 253 R CA 0.158 56.201 56.100 -0.095 0.000 0.988 253 R CB 1.286 31.506 30.300 -0.133 0.000 1.025 253 R HN 0.986 nan 8.270 nan 0.000 0.469 254 G N 3.090 111.837 108.800 -0.090 0.000 2.556 254 G HA2 -0.376 3.418 3.960 -0.277 0.000 0.220 254 G HA3 -0.376 3.418 3.960 -0.277 0.000 0.220 254 G C 1.358 176.073 174.900 -0.308 0.000 1.156 254 G CA 1.181 46.235 45.100 -0.077 0.000 0.766 254 G HN 0.723 nan 8.290 nan 0.000 0.583 255 R N 0.425 120.552 120.500 -0.622 0.000 2.193 255 R HA 0.054 4.228 4.340 -0.277 0.000 0.229 255 R C 1.725 177.615 176.300 -0.683 0.000 1.110 255 R CA 1.627 56.935 56.100 -1.321 0.000 0.988 255 R CB -0.342 29.111 30.300 -1.411 0.000 0.871 255 R HN 0.400 nan 8.270 nan 0.000 0.458 256 E N 0.929 120.910 120.200 -0.365 0.000 2.479 256 E HA 0.135 4.319 4.350 -0.277 0.000 0.193 256 E C 0.325 176.856 176.600 -0.114 0.000 1.049 256 E CA -0.380 55.926 56.400 -0.155 0.000 0.870 256 E CB 0.233 29.867 29.700 -0.109 0.000 0.944 256 E HN 0.339 nan 8.360 nan 0.000 0.492 257 I N 0.352 120.842 120.570 -0.133 0.000 2.815 257 I HA -0.072 3.932 4.170 -0.277 0.000 0.291 257 I C 1.190 177.274 176.117 -0.055 0.000 1.209 257 I CA 1.270 62.523 61.300 -0.078 0.000 1.431 257 I CB 0.367 38.340 38.000 -0.045 0.000 1.351 257 I HN 0.373 nan 8.210 nan 0.000 0.585 258 G N 5.718 114.488 108.800 -0.050 0.000 2.234 258 G HA2 -0.287 3.507 3.960 -0.277 0.000 0.235 258 G HA3 -0.287 3.507 3.960 -0.277 0.000 0.235 258 G C 0.737 175.615 174.900 -0.037 0.000 0.997 258 G CA 0.426 45.502 45.100 -0.041 0.000 0.623 258 G HN 0.613 nan 8.290 nan 0.000 0.514 259 I N 0.869 121.417 120.570 -0.037 0.000 2.406 259 I HA 0.040 4.044 4.170 -0.277 0.000 0.249 259 I C 1.220 177.318 176.117 -0.031 0.000 1.122 259 I CA 0.814 62.096 61.300 -0.029 0.000 1.431 259 I CB -0.090 37.897 38.000 -0.022 0.000 1.087 259 I HN 0.228 nan 8.210 nan 0.000 0.424 260 N N 1.819 120.496 118.700 -0.039 0.000 2.437 260 N HA 0.011 4.585 4.740 -0.277 0.000 0.243 260 N C 0.662 176.146 175.510 -0.043 0.000 1.041 260 N CA 0.269 53.295 53.050 -0.040 0.000 0.940 260 N CB 1.124 39.583 38.487 -0.046 0.000 1.133 260 N HN 0.068 nan 8.380 nan 0.000 0.506 261 K N 2.798 123.177 120.400 -0.036 0.000 2.362 261 K HA 0.047 4.201 4.320 -0.277 0.000 0.200 261 K C 0.429 177.005 176.600 -0.040 0.000 1.046 261 K CA 0.872 57.138 56.287 -0.035 0.000 0.952 261 K CB 0.253 32.736 32.500 -0.029 0.000 0.753 261 K HN 0.501 nan 8.250 nan 0.000 0.466 262 N N 0.307 118.979 118.700 -0.047 0.000 2.336 262 N HA 0.016 4.590 4.740 -0.277 0.000 0.189 262 N C -0.424 175.036 175.510 -0.083 0.000 1.113 262 N CA 0.438 53.452 53.050 -0.060 0.000 0.858 262 N CB 0.807 39.260 38.487 -0.056 0.000 0.970 262 N HN 0.088 nan 8.380 nan 0.000 0.471 263 I N 0.798 121.319 120.570 -0.082 0.000 2.439 263 I HA 0.219 4.223 4.170 -0.277 0.000 0.283 263 I C 0.398 176.454 176.117 -0.101 0.000 1.023 263 I CA -0.254 60.980 61.300 -0.110 0.000 1.100 263 I CB 2.090 40.025 38.000 -0.109 0.000 1.238 263 I HN -0.289 nan 8.210 nan 0.000 0.445 264 K N 4.669 125.003 120.400 -0.110 0.000 2.374 264 K HA 0.464 4.618 4.320 -0.277 0.000 0.202 264 K C -0.056 176.462 176.600 -0.137 0.000 1.040 264 K CA 0.497 56.720 56.287 -0.107 0.000 1.085 264 K CB 0.661 33.105 32.500 -0.092 0.000 0.873 264 K HN 0.466 nan 8.250 nan 0.000 0.539 265 I N 0.973 121.447 120.570 -0.160 0.000 2.447 265 I HA 0.328 4.332 4.170 -0.277 0.000 0.287 265 I C -1.072 174.947 176.117 -0.163 0.000 1.023 265 I CA -1.145 60.076 61.300 -0.133 0.000 1.083 265 I CB 2.125 40.022 38.000 -0.172 0.000 1.245 265 I HN -0.367 nan 8.210 nan 0.000 0.434 266 V N 5.548 125.407 119.914 -0.090 0.000 2.789 266 V HA 0.482 4.436 4.120 -0.277 0.000 0.311 266 V C -0.655 175.479 176.094 0.067 0.000 1.073 266 V CA -0.696 61.515 62.300 -0.148 0.000 0.921 266 V CB 2.085 33.858 31.823 -0.083 0.000 1.009 266 V HN 0.314 nan 8.190 nan 0.000 0.426 267 F N 2.297 122.314 119.950 0.112 0.000 2.385 267 F HA 0.798 5.156 4.527 -0.282 0.000 0.336 267 F C 0.323 176.175 175.800 0.088 0.000 1.100 267 F CA -0.864 57.198 58.000 0.103 0.000 1.116 267 F CB 1.049 40.125 39.000 0.126 0.000 1.166 267 F HN 0.529 nan 8.300 nan 0.000 0.511 268 D N -0.196 120.370 120.400 0.277 0.000 2.671 268 D HA 0.141 4.615 4.640 -0.277 0.000 0.273 268 D C -1.460 174.957 176.300 0.196 0.000 1.264 268 D CA -0.560 53.556 54.000 0.194 0.000 0.788 268 D CB 1.980 42.852 40.800 0.119 0.000 1.324 268 D HN 0.341 nan 8.370 nan 0.000 0.424 269 D N 0.447 120.994 120.400 0.245 0.000 2.472 269 D HA 0.331 4.805 4.640 -0.277 0.000 0.237 269 D C -0.033 176.407 176.300 0.234 0.000 1.141 269 D CA 0.245 54.461 54.000 0.360 0.000 0.875 269 D CB 0.777 41.925 40.800 0.581 0.000 1.192 269 D HN 0.414 nan 8.370 nan 0.000 0.450 270 A N 3.256 126.243 122.820 0.277 0.000 2.548 270 A HA -0.028 4.126 4.320 -0.277 0.000 0.247 270 A C 0.724 178.174 177.584 -0.223 0.000 1.067 270 A CA -0.197 51.908 52.037 0.113 0.000 0.757 270 A CB -0.090 18.976 19.000 0.111 0.000 0.996 270 A HN 0.670 nan 8.150 nan 0.000 0.504 271 N N 1.080 119.388 118.700 -0.654 0.000 2.740 271 N HA -0.204 4.370 4.740 -0.277 0.000 0.248 271 N C 1.117 175.593 175.510 -1.722 0.000 1.062 271 N CA 1.298 53.400 53.050 -1.581 0.000 0.704 271 N CB -1.856 35.682 38.487 -1.582 0.000 0.968 271 N HN 1.052 nan 8.380 nan 0.000 0.547 272 S N -0.854 113.968 115.700 -1.464 0.000 2.442 272 S HA -0.180 4.124 4.470 -0.277 0.000 0.236 272 S C 1.688 175.436 174.600 -1.420 0.000 1.007 272 S CA 1.121 58.249 58.200 -1.786 0.000 0.965 272 S CB -0.695 62.081 63.200 -0.707 0.000 0.773 272 S HN 0.467 nan 8.310 nan 0.000 0.504 273 F N 2.312 121.714 119.950 -0.914 0.000 2.333 273 F HA 0.136 4.502 4.527 -0.268 0.000 0.300 273 F C 2.136 177.973 175.800 0.062 0.000 1.083 273 F CA 0.380 57.899 58.000 -0.802 0.000 1.395 273 F CB -1.555 36.588 39.000 -1.427 0.000 1.056 273 F HN 0.103 nan 8.300 nan 0.000 0.529 274 S N -0.071 115.625 115.700 -0.008 0.000 2.399 274 S HA -0.174 4.130 4.470 -0.277 0.000 0.231 274 S C 1.013 176.064 174.600 0.753 0.000 1.022 274 S CA 1.535 60.066 58.200 0.551 0.000 0.983 274 S CB -0.726 62.751 63.200 0.461 0.000 0.803 274 S HN 0.852 nan 8.310 nan 0.000 0.480 275 W N 0.739 122.373 121.300 0.556 0.000 2.818 275 W HA 0.522 4.851 4.660 -0.551 0.000 0.403 275 W C -0.819 176.132 176.519 0.721 0.000 0.991 275 W CA -0.608 57.064 57.345 0.545 0.000 1.925 275 W CB -0.756 28.925 29.460 0.368 0.000 1.166 275 W HN -0.251 nan 8.180 nan 0.000 0.605 276 T N 2.452 117.354 114.554 0.580 0.000 2.963 276 T HA 0.161 4.345 4.350 -0.277 0.000 0.343 276 T C -0.382 174.698 174.700 0.632 0.000 1.146 276 T CA -0.384 62.050 62.100 0.557 0.000 1.016 276 T CB 1.034 70.135 68.868 0.389 0.000 1.046 276 T HN 0.156 nan 8.240 nan 0.000 0.496 277 Q N 3.045 122.994 119.800 0.248 0.000 2.300 277 Q HA 0.063 4.237 4.340 -0.277 0.000 0.280 277 Q C 0.115 176.214 176.000 0.165 0.000 1.033 277 Q CA -0.193 55.444 55.803 -0.277 0.000 0.903 277 Q CB 0.382 28.569 28.738 -0.918 0.000 1.195 277 Q HN 0.484 nan 8.270 nan 0.000 0.386 278 N N 4.514 123.313 118.700 0.165 0.000 2.411 278 N HA 0.207 4.781 4.740 -0.277 0.000 0.259 278 N C -1.427 174.045 175.510 -0.064 0.000 1.103 278 N CA 0.003 53.038 53.050 -0.027 0.000 0.954 278 N CB 0.364 38.591 38.487 -0.432 0.000 1.085 278 N HN 0.486 nan 8.380 nan 0.000 0.485 279 I N 3.924 124.457 120.570 -0.062 0.000 2.420 279 I HA 0.192 4.196 4.170 -0.277 0.000 0.282 279 I C 0.655 176.723 176.117 -0.081 0.000 1.019 279 I CA -1.069 60.189 61.300 -0.070 0.000 1.130 279 I CB 1.112 39.082 38.000 -0.051 0.000 1.262 279 I HN 0.535 nan 8.210 nan 0.000 0.454 284 R N 2.039 122.473 120.500 -0.110 0.000 2.539 284 R HA 0.444 4.618 4.340 -0.277 0.000 0.275 284 R C -2.442 173.756 176.300 -0.170 0.000 1.077 284 R CA -1.323 54.714 56.100 -0.105 0.000 1.097 284 R CB -0.394 29.869 30.300 -0.061 0.000 1.018 284 R HN -0.172 nan 8.270 nan 0.000 0.483 285 P HA 0.081 nan 4.420 nan 0.000 0.272 285 P C -0.885 176.390 177.300 -0.043 0.000 1.223 285 P CA -0.303 62.721 63.100 -0.126 0.000 0.784 285 P CB 0.293 31.985 31.700 -0.013 0.000 0.923 286 F N 0.392 120.411 119.950 0.116 0.000 2.440 286 F HA 0.155 4.521 4.527 -0.268 0.000 0.323 286 F C 0.985 176.681 175.800 -0.172 0.000 1.192 286 F CA -0.265 57.653 58.000 -0.136 0.000 1.252 286 F CB -0.782 38.082 39.000 -0.227 0.000 1.214 286 F HN 0.376 nan 8.300 nan 0.000 0.578 287 Y N -1.058 119.215 120.300 -0.045 0.000 3.305 287 Y HA -0.241 4.128 4.550 -0.302 0.000 0.212 287 Y C 0.083 175.935 175.900 -0.080 0.000 1.248 287 Y CA 0.623 58.632 58.100 -0.152 0.000 1.359 287 Y CB -2.632 35.576 38.460 -0.421 0.000 1.407 287 Y HN 0.452 nan 8.280 nan 0.000 0.572 288 T N 0.849 115.435 114.554 0.053 0.000 3.050 288 T HA 0.396 4.580 4.350 -0.277 0.000 0.310 288 T C -2.368 172.327 174.700 -0.008 0.000 0.978 288 T CA -1.335 60.776 62.100 0.019 0.000 1.013 288 T CB 2.347 71.233 68.868 0.030 0.000 1.000 288 T HN -0.155 nan 8.240 nan 0.000 0.447 289 P HA 0.386 nan 4.420 nan 0.000 0.272 289 P C 0.783 178.065 177.300 -0.030 0.000 1.230 289 P CA -0.512 62.571 63.100 -0.029 0.000 0.788 289 P CB 1.003 32.682 31.700 -0.036 0.000 0.949 290 I N -0.765 119.787 120.570 -0.029 0.000 2.163 290 I HA -0.111 3.893 4.170 -0.277 0.000 0.240 290 I C 1.134 177.234 176.117 -0.030 0.000 1.081 290 I CA 1.228 62.511 61.300 -0.028 0.000 1.353 290 I CB -0.431 37.553 38.000 -0.026 0.000 1.054 290 I HN 0.346 nan 8.210 nan 0.000 0.407 291 D N 2.434 122.816 120.400 -0.030 0.000 2.401 291 D HA 0.009 4.483 4.640 -0.277 0.000 0.254 291 D C -1.599 174.680 176.300 -0.035 0.000 1.192 291 D CA -1.994 51.988 54.000 -0.030 0.000 0.885 291 D CB 1.150 41.932 40.800 -0.029 0.000 1.147 291 D HN 0.055 nan 8.370 nan 0.000 0.478 292 P HA -0.032 nan 4.420 nan 0.000 0.239 292 P C -0.043 177.232 177.300 -0.041 0.000 1.184 292 P CA 0.682 63.758 63.100 -0.039 0.000 0.760 292 P CB 0.238 31.917 31.700 -0.036 0.000 0.884 293 N N -0.994 117.684 118.700 -0.038 0.000 2.282 293 N HA 0.031 4.605 4.740 -0.277 0.000 0.185 293 N C 0.138 175.623 175.510 -0.042 0.000 1.099 293 N CA -0.241 52.786 53.050 -0.038 0.000 0.878 293 N CB 0.004 38.473 38.487 -0.031 0.000 0.993 293 N HN 0.008 nan 8.380 nan 0.000 0.481 294 D N 1.063 121.438 120.400 -0.043 0.000 2.357 294 D HA 0.202 4.676 4.640 -0.277 0.000 0.242 294 D C 0.261 176.527 176.300 -0.058 0.000 1.153 294 D CA 0.442 54.414 54.000 -0.047 0.000 0.918 294 D CB 0.849 41.623 40.800 -0.043 0.000 1.181 294 D HN 0.011 nan 8.370 nan 0.000 0.435 295 R N 0.260 120.723 120.500 -0.062 0.000 2.854 295 R HA 0.704 4.878 4.340 -0.277 0.000 0.271 295 R C -1.075 175.185 176.300 -0.068 0.000 0.996 295 R CA -1.112 54.944 56.100 -0.074 0.000 0.961 295 R CB 1.763 32.021 30.300 -0.071 0.000 1.182 295 R HN 0.249 nan 8.270 nan 0.000 0.479 296 L N 1.313 122.489 121.223 -0.078 0.000 2.410 296 L HA 0.465 4.639 4.340 -0.277 0.000 0.270 296 L C -1.103 175.767 176.870 0.001 0.000 0.983 296 L CA 0.049 54.873 54.840 -0.027 0.000 0.822 296 L CB 1.629 43.687 42.059 -0.002 0.000 1.285 296 L HN 0.855 nan 8.230 nan 0.000 0.409 297 E N 3.806 124.039 120.200 0.055 0.000 2.437 297 E HA 0.460 4.644 4.350 -0.277 0.000 0.280 297 E C -1.434 175.203 176.600 0.061 0.000 1.044 297 E CA -0.988 55.475 56.400 0.105 0.000 0.826 297 E CB 1.345 31.059 29.700 0.023 0.000 1.358 297 E HN 0.496 nan 8.360 nan 0.000 0.459 298 I N 2.130 122.720 120.570 0.033 0.000 2.416 298 I HA 0.083 4.087 4.170 -0.277 0.000 0.288 298 I C 0.936 176.947 176.117 -0.177 0.000 1.051 298 I CA -0.421 60.811 61.300 -0.113 0.000 1.375 298 I CB 1.027 38.889 38.000 -0.230 0.000 1.407 298 I HN 0.577 nan 8.210 nan 0.000 0.516 299 L N 5.032 126.121 121.223 -0.224 0.000 2.102 299 L HA 0.201 4.375 4.340 -0.277 0.000 0.202 299 L C 0.789 177.418 176.870 -0.402 0.000 1.076 299 L CA 1.736 56.394 54.840 -0.303 0.000 0.761 299 L CB 0.172 42.020 42.059 -0.352 0.000 0.921 299 L HN 0.754 nan 8.230 nan 0.000 0.444 300 T N -2.801 111.485 114.554 -0.446 0.000 2.827 300 T HA 0.358 4.542 4.350 -0.277 0.000 0.328 300 T C -1.468 172.995 174.700 -0.395 0.000 1.598 300 T CA -0.639 61.223 62.100 -0.396 0.000 1.043 300 T CB 0.278 68.922 68.868 -0.374 0.000 1.447 300 T HN -0.013 nan 8.240 nan 0.000 0.491 301 Y N 1.276 121.546 120.300 -0.049 0.000 2.496 301 Y HA 0.671 5.052 4.550 -0.281 0.000 0.325 301 Y C 1.367 177.255 175.900 -0.019 0.000 1.271 301 Y CA -0.293 57.786 58.100 -0.035 0.000 1.368 301 Y CB 1.046 39.496 38.460 -0.016 0.000 1.415 301 Y HN 0.769 nan 8.280 nan 0.000 0.527 302 S N -0.925 114.870 115.700 0.158 0.000 2.768 302 S HA 0.396 4.700 4.470 -0.277 0.000 0.300 302 S C -0.656 173.971 174.600 0.046 0.000 1.122 302 S CA -1.031 57.200 58.200 0.052 0.000 0.995 302 S CB 0.982 64.154 63.200 -0.046 0.000 1.195 302 S HN 0.508 nan 8.310 nan 0.000 0.547 303 D N 2.433 122.847 120.400 0.023 0.000 2.361 303 D HA 0.375 4.849 4.640 -0.277 0.000 0.239 303 D C -2.152 174.098 176.300 -0.083 0.000 1.200 303 D CA -0.743 53.259 54.000 0.003 0.000 0.915 303 D CB 0.415 41.284 40.800 0.115 0.000 1.170 303 D HN 0.417 nan 8.370 nan 0.000 0.444 304 P HA 0.342 nan 4.420 nan 0.000 0.284 304 P C -0.697 176.550 177.300 -0.087 0.000 1.258 304 P CA -0.435 62.567 63.100 -0.164 0.000 0.824 304 P CB 1.370 32.869 31.700 -0.335 0.000 1.038 305 L N 1.503 122.661 121.223 -0.109 0.000 2.323 305 L HA 0.426 4.600 4.340 -0.277 0.000 0.265 305 L C 0.305 177.299 176.870 0.206 0.000 1.012 305 L CA -1.545 53.305 54.840 0.017 0.000 0.820 305 L CB 1.445 43.493 42.059 -0.018 0.000 1.334 305 L HN 0.164 nan 8.230 nan 0.000 0.427 306 L N 1.224 122.572 121.223 0.208 0.000 2.456 306 L HA 0.086 4.260 4.340 -0.277 0.000 0.272 306 L C 0.207 177.287 176.870 0.350 0.000 1.189 306 L CA 0.407 55.399 54.840 0.253 0.000 0.846 306 L CB -0.341 41.796 42.059 0.130 0.000 1.111 306 L HN 0.432 nan 8.230 nan 0.000 0.475 307 Y N 1.615 122.012 120.300 0.162 0.000 2.321 307 Y HA -0.082 4.293 4.550 -0.292 0.000 0.353 307 Y C 1.084 176.961 175.900 -0.039 0.000 1.276 307 Y CA 0.052 58.160 58.100 0.013 0.000 1.545 307 Y CB 0.327 38.723 38.460 -0.106 0.000 1.377 307 Y HN 0.568 nan 8.280 nan 0.000 0.650 308 D N 1.431 121.713 120.400 -0.197 0.000 2.419 308 D HA 0.110 4.584 4.640 -0.277 0.000 0.236 308 D C -0.524 175.735 176.300 -0.068 0.000 1.165 308 D CA 0.881 54.791 54.000 -0.151 0.000 0.882 308 D CB 0.315 41.005 40.800 -0.183 0.000 1.201 308 D HN 0.300 nan 8.370 nan 0.000 0.443 309 I N 0.368 120.939 120.570 0.002 0.000 2.465 309 I HA 0.302 4.306 4.170 -0.277 0.000 0.291 309 I C 0.746 176.851 176.117 -0.020 0.000 1.014 309 I CA -0.865 60.467 61.300 0.053 0.000 1.093 309 I CB 2.132 40.198 38.000 0.110 0.000 1.267 309 I HN 0.216 nan 8.210 nan 0.000 0.431 310 G N 7.376 116.165 108.800 -0.017 0.000 2.351 310 G HA2 0.546 4.340 3.960 -0.277 0.000 0.287 310 G HA3 0.546 4.340 3.960 -0.277 0.000 0.287 310 G C -0.321 174.296 174.900 -0.472 0.000 1.159 310 G CA -0.306 44.468 45.100 -0.542 0.000 0.929 310 G HN 0.625 nan 8.290 nan 0.000 0.435 311 I N 0.640 120.776 120.570 -0.722 0.000 2.562 311 I HA 0.807 4.811 4.170 -0.277 0.000 0.301 311 I C -0.739 175.126 176.117 -0.421 0.000 1.003 311 I CA -1.290 59.776 61.300 -0.390 0.000 1.127 311 I CB 2.222 40.004 38.000 -0.364 0.000 1.304 311 I HN 0.269 nan 8.210 nan 0.000 0.446 312 V N 3.638 123.521 119.914 -0.052 0.000 2.823 312 V HA 0.449 4.403 4.120 -0.277 0.000 0.312 312 V C 0.111 176.266 176.094 0.103 0.000 1.072 312 V CA -0.393 61.961 62.300 0.090 0.000 0.937 312 V CB 2.295 34.260 31.823 0.236 0.000 1.013 312 V HN 0.991 nan 8.190 nan 0.000 0.430 313 S N 4.176 119.939 115.700 0.105 0.000 2.562 313 S HA 0.134 4.438 4.470 -0.277 0.000 0.281 313 S C 0.935 175.589 174.600 0.090 0.000 1.333 313 S CA -0.062 58.198 58.200 0.101 0.000 1.052 313 S CB 0.314 63.570 63.200 0.093 0.000 0.884 313 S HN 0.833 nan 8.310 nan 0.000 0.506 314 N N 3.647 122.388 118.700 0.068 0.000 2.515 314 N HA 0.026 4.600 4.740 -0.277 0.000 0.185 314 N C 0.854 176.384 175.510 0.033 0.000 1.109 314 N CA 0.236 53.311 53.050 0.042 0.000 0.903 314 N CB -0.339 38.159 38.487 0.018 0.000 0.969 314 N HN 0.554 nan 8.380 nan 0.000 0.450 315 N N 0.293 119.015 118.700 0.036 0.000 2.309 315 N HA -0.055 4.519 4.740 -0.277 0.000 0.182 315 N C 0.074 175.581 175.510 -0.005 0.000 1.018 315 N CA 0.376 53.436 53.050 0.016 0.000 0.876 315 N CB -0.056 38.444 38.487 0.022 0.000 0.972 315 N HN 0.147 nan 8.380 nan 0.000 0.434 316 L N 1.375 122.611 121.223 0.021 0.000 2.417 316 L HA 0.086 4.260 4.340 -0.277 0.000 0.268 316 L C 1.055 177.918 176.870 -0.011 0.000 1.158 316 L CA -0.360 54.478 54.840 -0.004 0.000 0.819 316 L CB 0.448 42.579 42.059 0.121 0.000 1.112 316 L HN 0.067 nan 8.230 nan 0.000 0.458 317 S N 2.230 117.877 115.700 -0.089 0.000 2.576 317 S HA 0.058 4.362 4.470 -0.277 0.000 0.272 317 S C 1.240 175.890 174.600 0.083 0.000 1.352 317 S CA -0.303 57.887 58.200 -0.017 0.000 1.021 317 S CB 0.612 63.784 63.200 -0.046 0.000 0.887 317 S HN 0.587 nan 8.310 nan 0.000 0.542 318 R N 1.356 121.898 120.500 0.071 0.000 2.127 318 R HA 0.007 4.181 4.340 -0.277 0.000 0.238 318 R C 1.830 178.199 176.300 0.115 0.000 1.134 318 R CA 1.740 57.890 56.100 0.083 0.000 0.975 318 R CB -1.162 29.172 30.300 0.056 0.000 0.865 318 R HN 0.863 nan 8.270 nan 0.000 0.447 319 I N -0.752 119.901 120.570 0.138 0.000 2.163 319 I HA -0.339 3.665 4.170 -0.277 0.000 0.243 319 I C 1.771 178.015 176.117 0.210 0.000 1.085 319 I CA 1.652 63.048 61.300 0.159 0.000 1.347 319 I CB -0.402 37.704 38.000 0.176 0.000 1.044 319 I HN 0.203 nan 8.210 nan 0.000 0.408 320 Y N 0.940 121.263 120.300 0.038 0.000 2.181 320 Y HA -0.281 4.103 4.550 -0.277 0.000 0.288 320 Y C 2.863 178.804 175.900 0.067 0.000 1.146 320 Y CA 1.104 59.235 58.100 0.052 0.000 1.164 320 Y CB -0.192 38.307 38.460 0.063 0.000 0.982 320 Y HN 0.197 nan 8.280 nan 0.000 0.515 321 Q N 0.412 120.355 119.800 0.239 0.000 2.030 321 Q HA -0.245 3.929 4.340 -0.277 0.000 0.204 321 Q C 2.115 178.193 176.000 0.129 0.000 0.986 321 Q CA 1.783 57.690 55.803 0.173 0.000 0.843 321 Q CB -0.244 28.578 28.738 0.140 0.000 0.904 321 Q HN 0.451 nan 8.270 nan 0.000 0.420 322 K N 0.260 120.722 120.400 0.103 0.000 2.097 322 K HA -0.126 4.028 4.320 -0.277 0.000 0.206 322 K C 2.114 178.740 176.600 0.044 0.000 1.049 322 K CA 1.069 57.400 56.287 0.074 0.000 0.933 322 K CB -0.180 32.355 32.500 0.059 0.000 0.717 322 K HN 0.165 nan 8.250 nan 0.000 0.442 323 A N 1.528 124.360 122.820 0.019 0.000 1.902 323 A HA -0.147 4.007 4.320 -0.277 0.000 0.217 323 A C 2.112 179.665 177.584 -0.052 0.000 1.181 323 A CA 1.238 53.244 52.037 -0.051 0.000 0.623 323 A CB -0.542 18.383 19.000 -0.124 0.000 0.818 323 A HN 0.166 nan 8.150 nan 0.000 0.443 324 I N -0.272 120.312 120.570 0.023 0.000 2.208 324 I HA -0.233 3.771 4.170 -0.277 0.000 0.245 324 I C 2.702 178.878 176.117 0.098 0.000 1.097 324 I CA 1.202 62.554 61.300 0.087 0.000 1.363 324 I CB -0.577 37.473 38.000 0.084 0.000 1.051 324 I HN 0.407 nan 8.210 nan 0.000 0.413 325 G N 0.197 109.055 108.800 0.097 0.000 2.421 325 G HA2 -0.237 3.557 3.960 -0.277 0.000 0.216 325 G HA3 -0.237 3.557 3.960 -0.277 0.000 0.216 325 G C 1.503 176.472 174.900 0.115 0.000 1.171 325 G CA 0.638 45.828 45.100 0.151 0.000 0.775 325 G HN 0.411 nan 8.290 nan 0.000 0.543 326 E N -0.032 120.189 120.200 0.035 0.000 2.160 326 E HA -0.090 4.094 4.350 -0.277 0.000 0.195 326 E C 2.460 179.015 176.600 -0.076 0.000 0.991 326 E CA 0.600 56.995 56.400 -0.008 0.000 0.810 326 E CB -0.142 29.535 29.700 -0.038 0.000 0.742 326 E HN 0.524 nan 8.360 nan 0.000 0.466 327 I N 0.110 120.558 120.570 -0.203 0.000 2.202 327 I HA -0.241 3.763 4.170 -0.277 0.000 0.242 327 I C 1.891 177.821 176.117 -0.311 0.000 1.091 327 I CA 0.919 61.954 61.300 -0.442 0.000 1.368 327 I CB -0.218 37.164 38.000 -1.030 0.000 1.058 327 I HN 0.024 nan 8.210 nan 0.000 0.410 328 F N 0.982 120.864 119.950 -0.114 0.000 2.065 328 F HA -0.256 4.105 4.527 -0.278 0.000 0.298 328 F C 2.394 178.151 175.800 -0.072 0.000 1.112 328 F CA 1.757 59.660 58.000 -0.161 0.000 1.212 328 F CB -0.706 37.972 39.000 -0.536 0.000 0.975 328 F HN -0.053 nan 8.300 nan 0.000 0.476 329 I N -0.241 120.437 120.570 0.181 0.000 2.208 329 I HA -0.301 3.703 4.170 -0.277 0.000 0.245 329 I C 2.263 178.476 176.117 0.160 0.000 1.097 329 I CA 1.592 63.034 61.300 0.237 0.000 1.363 329 I CB -0.514 37.586 38.000 0.166 0.000 1.051 329 I HN 0.206 nan 8.210 nan 0.000 0.413 330 E N 0.610 120.845 120.200 0.057 0.000 2.072 330 E HA -0.190 3.994 4.350 -0.277 0.000 0.191 330 E C 2.342 178.960 176.600 0.029 0.000 0.985 330 E CA 1.056 57.462 56.400 0.010 0.000 0.801 330 E CB -0.078 29.581 29.700 -0.068 0.000 0.750 330 E HN 0.454 nan 8.360 nan 0.000 0.452 331 L N 0.525 121.774 121.223 0.043 0.000 2.017 331 L HA -0.197 3.977 4.340 -0.277 0.000 0.208 331 L C 2.601 179.567 176.870 0.160 0.000 1.073 331 L CA 1.123 56.017 54.840 0.090 0.000 0.745 331 L CB -0.474 41.673 42.059 0.146 0.000 0.894 331 L HN 0.158 nan 8.230 nan 0.000 0.432 332 A N -0.579 122.399 122.820 0.264 0.000 1.933 332 A HA -0.287 3.867 4.320 -0.277 0.000 0.218 332 A C 2.185 179.834 177.584 0.109 0.000 1.175 332 A CA 1.869 54.038 52.037 0.219 0.000 0.628 332 A CB -0.525 18.662 19.000 0.312 0.000 0.814 332 A HN 0.418 nan 8.150 nan 0.000 0.444 333 Q N 0.947 120.809 119.800 0.102 0.000 2.124 333 Q HA -0.123 4.051 4.340 -0.277 0.000 0.202 333 Q C 1.899 177.916 176.000 0.029 0.000 0.977 333 Q CA 2.284 58.119 55.803 0.053 0.000 0.850 333 Q CB -0.421 28.345 28.738 0.046 0.000 0.901 333 Q HN 0.688 nan 8.270 nan 0.000 0.429 334 S N -1.725 113.993 115.700 0.030 0.000 2.597 334 S HA 0.220 4.524 4.470 -0.277 0.000 0.224 334 S C 0.248 174.857 174.600 0.015 0.000 0.955 334 S CA 0.215 58.423 58.200 0.013 0.000 0.933 334 S CB 0.024 63.225 63.200 0.001 0.000 0.788 334 S HN 0.242 nan 8.310 nan 0.000 0.488 335 S N 1.032 116.747 115.700 0.025 0.000 3.641 335 S HA -0.169 4.135 4.470 -0.277 0.000 0.346 335 S C 0.394 175.011 174.600 0.029 0.000 1.074 335 S CA 1.106 59.316 58.200 0.017 0.000 1.026 335 S CB -1.891 61.305 63.200 -0.008 0.000 0.908 335 S HN 0.854 nan 8.310 nan 0.000 0.479 336 E N 0.150 120.383 120.200 0.055 0.000 2.501 336 E HA 0.067 4.251 4.350 -0.277 0.000 0.201 336 E C -0.030 176.653 176.600 0.139 0.000 1.016 336 E CA -0.272 56.167 56.400 0.066 0.000 0.920 336 E CB 0.351 30.071 29.700 0.033 0.000 1.023 336 E HN 0.416 nan 8.360 nan 0.000 0.474 337 D N 1.250 121.756 120.400 0.177 0.000 2.402 337 D HA 0.037 4.511 4.640 -0.277 0.000 0.235 337 D C 0.825 177.242 176.300 0.196 0.000 1.226 337 D CA 0.013 54.192 54.000 0.298 0.000 0.918 337 D CB 0.569 41.581 40.800 0.352 0.000 1.043 337 D HN 0.117 nan 8.370 nan 0.000 0.506 338 L N 3.293 124.675 121.223 0.265 0.000 2.376 338 L HA -0.080 4.094 4.340 -0.277 0.000 0.219 338 L C 1.329 178.174 176.870 -0.041 0.000 1.133 338 L CA 0.545 55.464 54.840 0.130 0.000 0.816 338 L CB -0.306 41.898 42.059 0.241 0.000 0.933 338 L HN 0.486 nan 8.230 nan 0.000 0.449 339 Y N -0.003 120.069 120.300 -0.380 0.000 2.351 339 Y HA 0.195 4.592 4.550 -0.255 0.000 0.291 339 Y C 2.353 178.076 175.900 -0.295 0.000 1.153 339 Y CA 0.729 58.502 58.100 -0.545 0.000 1.193 339 Y CB -0.657 37.050 38.460 -1.255 0.000 1.187 339 Y HN -0.035 nan 8.280 nan 0.000 0.524 340 G N 1.774 110.463 108.800 -0.186 0.000 2.732 340 G HA2 -0.337 3.457 3.960 -0.277 0.000 0.222 340 G HA3 -0.337 3.457 3.960 -0.277 0.000 0.222 340 G C -0.595 174.016 174.900 -0.482 0.000 1.203 340 G CA 1.591 46.565 45.100 -0.210 0.000 0.780 340 G HN 0.400 nan 8.290 nan 0.000 0.621 341 P HA -0.088 nan 4.420 nan 0.000 0.221 341 P C 2.229 179.266 177.300 -0.438 0.000 1.145 341 P CA 1.941 64.811 63.100 -0.383 0.000 0.795 341 P CB -0.236 31.280 31.700 -0.305 0.000 0.775 342 S N -1.500 113.922 115.700 -0.463 0.000 2.474 342 S HA -0.084 4.220 4.470 -0.277 0.000 0.235 342 S C 1.485 175.894 174.600 -0.318 0.000 0.997 342 S CA 0.768 58.767 58.200 -0.336 0.000 0.949 342 S CB -0.975 62.030 63.200 -0.326 0.000 0.766 342 S HN 0.198 nan 8.310 nan 0.000 0.517 343 I N -0.145 120.045 120.570 -0.634 0.000 3.994 343 I HA 0.404 4.408 4.170 -0.277 0.000 0.323 343 I C 0.965 176.613 176.117 -0.782 0.000 1.501 343 I CA 0.421 61.287 61.300 -0.723 0.000 1.112 343 I CB 0.282 37.723 38.000 -0.931 0.000 1.254 343 I HN 0.407 nan 8.210 nan 0.000 0.495 344 G N 0.658 109.108 108.800 -0.584 0.000 2.141 344 G HA2 -0.307 3.487 3.960 -0.277 0.000 0.242 344 G HA3 -0.307 3.487 3.960 -0.277 0.000 0.242 344 G C -0.315 174.425 174.900 -0.267 0.000 0.982 344 G CA -0.079 44.775 45.100 -0.410 0.000 0.662 344 G HN 0.289 nan 8.290 nan 0.000 0.527 345 Y N 1.496 121.558 120.300 -0.398 0.000 2.595 345 Y HA 0.400 4.806 4.550 -0.240 0.000 0.347 345 Y C 1.183 176.759 175.900 -0.540 0.000 1.025 345 Y CA -1.883 55.919 58.100 -0.497 0.000 1.295 345 Y CB 0.189 38.319 38.460 -0.549 0.000 1.147 345 Y HN 0.130 nan 8.280 nan 0.000 0.515 346 N N 1.382 119.855 118.700 -0.379 0.000 2.336 346 N HA 0.176 4.750 4.740 -0.277 0.000 0.189 346 N C 0.767 176.068 175.510 -0.347 0.000 1.113 346 N CA 0.345 53.186 53.050 -0.348 0.000 0.858 346 N CB 1.227 39.509 38.487 -0.342 0.000 0.970 346 N HN 0.764 nan 8.380 nan 0.000 0.471 347 G N -0.347 108.145 108.800 -0.513 0.000 2.550 347 G HA2 0.570 4.364 3.960 -0.277 0.000 0.293 347 G HA3 0.570 4.364 3.960 -0.277 0.000 0.293 347 G C -2.227 172.225 174.900 -0.748 0.000 1.402 347 G CA -0.524 44.307 45.100 -0.449 0.000 0.784 347 G HN 0.041 nan 8.290 nan 0.000 0.482 348 Y N -0.593 119.718 120.300 0.019 0.000 2.581 348 Y HA 0.645 5.028 4.550 -0.278 0.000 0.337 348 Y C -0.000 175.932 175.900 0.053 0.000 1.108 348 Y CA -1.046 57.080 58.100 0.042 0.000 1.033 348 Y CB 2.770 41.309 38.460 0.132 0.000 1.318 348 Y HN 0.804 nan 8.280 nan 0.000 0.459 349 K N 0.700 121.230 120.400 0.216 0.000 2.512 349 K HA 0.748 4.902 4.320 -0.277 0.000 0.263 349 K C -1.517 175.175 176.600 0.154 0.000 0.966 349 K CA -1.124 55.255 56.287 0.153 0.000 0.851 349 K CB 2.563 35.118 32.500 0.092 0.000 1.395 349 K HN 0.583 nan 8.250 nan 0.000 0.440 350 M N 2.377 122.054 119.600 0.128 0.000 2.238 350 M HA 0.265 4.579 4.480 -0.277 0.000 0.347 350 M C -0.839 175.530 176.300 0.115 0.000 1.173 350 M CA -0.239 55.134 55.300 0.122 0.000 1.147 350 M CB 0.351 33.010 32.600 0.099 0.000 1.547 350 M HN 0.616 nan 8.290 nan 0.000 0.455 351 I N 5.607 126.255 120.570 0.130 0.000 2.416 351 I HA 0.092 4.096 4.170 -0.277 0.000 0.288 351 I C 0.651 176.840 176.117 0.119 0.000 1.051 351 I CA -0.181 61.203 61.300 0.139 0.000 1.375 351 I CB 0.509 38.631 38.000 0.203 0.000 1.407 351 I HN 0.751 nan 8.210 nan 0.000 0.516 352 N N 3.348 122.108 118.700 0.100 0.000 2.545 352 N HA 0.019 4.593 4.740 -0.277 0.000 0.190 352 N C -0.079 175.483 175.510 0.086 0.000 1.043 352 N CA 0.537 53.636 53.050 0.082 0.000 0.879 352 N CB 0.470 38.994 38.487 0.062 0.000 1.210 352 N HN 0.541 nan 8.380 nan 0.000 0.437 353 D N 0.012 120.466 120.400 0.089 0.000 2.389 353 D HA 0.119 4.593 4.640 -0.277 0.000 0.256 353 D C 0.103 176.470 176.300 0.111 0.000 1.239 353 D CA -0.586 53.469 54.000 0.090 0.000 0.925 353 D CB 0.488 41.320 40.800 0.053 0.000 1.145 353 D HN -0.146 nan 8.370 nan 0.000 0.542 354 F N 3.006 122.965 119.950 0.015 0.000 2.134 354 F HA -0.140 4.220 4.527 -0.279 0.000 0.299 354 F C 2.029 177.839 175.800 0.017 0.000 1.097 354 F CA 1.618 59.629 58.000 0.019 0.000 1.264 354 F CB 0.384 39.388 39.000 0.007 0.000 1.001 354 F HN 0.383 nan 8.300 nan 0.000 0.479 355 E N 0.756 121.034 120.200 0.130 0.000 2.058 355 E HA -0.274 3.910 4.350 -0.277 0.000 0.194 355 E C 2.205 178.779 176.600 -0.043 0.000 0.997 355 E CA 1.996 58.423 56.400 0.045 0.000 0.801 355 E CB -0.345 29.395 29.700 0.067 0.000 0.746 355 E HN 0.434 nan 8.360 nan 0.000 0.450 356 K N -0.171 120.215 120.400 -0.023 0.000 2.116 356 K HA -0.070 4.084 4.320 -0.277 0.000 0.203 356 K C 1.768 178.336 176.600 -0.053 0.000 1.052 356 K CA 1.379 57.650 56.287 -0.026 0.000 0.952 356 K CB 0.046 32.545 32.500 -0.001 0.000 0.729 356 K HN 0.126 nan 8.250 nan 0.000 0.446 357 E N -0.528 119.622 120.200 -0.084 0.000 2.385 357 E HA -0.032 4.152 4.350 -0.277 0.000 0.194 357 E C 1.260 177.766 176.600 -0.156 0.000 1.013 357 E CA 0.480 56.831 56.400 -0.081 0.000 0.866 357 E CB 0.813 30.487 29.700 -0.043 0.000 0.832 357 E HN 0.104 nan 8.360 nan 0.000 0.500 358 V N -0.862 118.855 119.914 -0.329 0.000 3.278 358 V HA -0.061 3.893 4.120 -0.277 0.000 0.215 358 V C 1.911 177.811 176.094 -0.322 0.000 1.287 358 V CA 0.120 62.153 62.300 -0.445 0.000 1.302 358 V CB 0.127 31.308 31.823 -1.069 0.000 1.228 358 V HN -0.024 nan 8.190 nan 0.000 0.523 359 V N 0.800 120.495 119.914 -0.366 0.000 2.287 359 V HA -0.271 3.683 4.120 -0.277 0.000 0.248 359 V C 2.376 178.439 176.094 -0.052 0.000 1.053 359 V CA 2.524 64.747 62.300 -0.128 0.000 1.027 359 V CB -0.651 31.154 31.823 -0.030 0.000 0.646 359 V HN 0.618 nan 8.190 nan 0.000 0.447 360 E N -0.521 119.648 120.200 -0.051 0.000 2.208 360 E HA -0.156 4.028 4.350 -0.277 0.000 0.193 360 E C 2.068 178.669 176.600 0.002 0.000 0.988 360 E CA 0.939 57.326 56.400 -0.021 0.000 0.828 360 E CB -0.113 29.574 29.700 -0.022 0.000 0.763 360 E HN 0.497 nan 8.360 nan 0.000 0.478 361 I N 0.898 121.482 120.570 0.024 0.000 2.163 361 I HA -0.238 3.766 4.170 -0.277 0.000 0.240 361 I C 2.164 178.363 176.117 0.135 0.000 1.081 361 I CA 1.201 62.571 61.300 0.116 0.000 1.353 361 I CB -0.265 37.792 38.000 0.096 0.000 1.054 361 I HN 0.086 nan 8.210 nan 0.000 0.407 362 I N 0.080 120.696 120.570 0.078 0.000 2.286 362 I HA -0.270 3.734 4.170 -0.277 0.000 0.248 362 I C 2.348 178.536 176.117 0.118 0.000 1.115 362 I CA 1.336 62.696 61.300 0.100 0.000 1.392 362 I CB -0.500 37.543 38.000 0.071 0.000 1.065 362 I HN 0.302 nan 8.210 nan 0.000 0.418 363 E N 0.914 121.158 120.200 0.073 0.000 2.077 363 E HA -0.272 3.912 4.350 -0.277 0.000 0.193 363 E C 2.152 178.796 176.600 0.074 0.000 0.989 363 E CA 1.128 57.573 56.400 0.075 0.000 0.800 363 E CB -0.086 29.630 29.700 0.027 0.000 0.746 363 E HN 0.339 nan 8.360 nan 0.000 0.452 364 K N 0.300 120.697 120.400 -0.005 0.000 2.152 364 K HA -0.135 4.019 4.320 -0.277 0.000 0.206 364 K C 1.989 178.562 176.600 -0.046 0.000 1.048 364 K CA 1.483 57.678 56.287 -0.154 0.000 0.933 364 K CB 0.050 32.261 32.500 -0.481 0.000 0.721 364 K HN -0.004 nan 8.250 nan 0.000 0.447 365 T N -0.453 114.189 114.554 0.146 0.000 2.942 365 T HA -0.103 4.081 4.350 -0.277 0.000 0.265 365 T C 1.226 176.009 174.700 0.139 0.000 1.062 365 T CA 0.847 63.072 62.100 0.210 0.000 1.139 365 T CB -0.250 68.746 68.868 0.213 0.000 0.883 365 T HN 0.330 nan 8.240 nan 0.000 0.468 366 Y N 1.680 122.005 120.300 0.041 0.000 2.220 366 Y HA 0.256 4.639 4.550 -0.278 0.000 0.291 366 Y C 1.381 177.292 175.900 0.018 0.000 1.129 366 Y CA 0.992 59.111 58.100 0.031 0.000 1.161 366 Y CB -0.443 38.038 38.460 0.036 0.000 0.997 366 Y HN 0.359 nan 8.280 nan 0.000 0.522 367 G N 0.000 108.862 108.800 0.104 0.000 5.446 367 G HA2 0.000 3.794 3.960 -0.277 0.000 0.244 367 G HA3 0.000 3.794 3.960 -0.277 0.000 0.244 367 G CA 0.000 45.113 45.100 0.022 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925