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_A 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 XXRPFYTPID 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 0.000 175.547 175.510 0.062 0.000 1.280 32 N CA 0.000 53.088 53.050 0.063 0.000 0.885 32 N CB 0.000 38.554 38.487 0.112 0.000 1.341 33 T N -0.572 114.020 114.554 0.063 0.000 2.993 33 T HA 0.688 5.036 4.350 -0.004 0.000 0.312 33 T C -0.804 173.938 174.700 0.070 0.000 1.115 33 T CA -0.677 61.452 62.100 0.049 0.000 1.027 33 T CB 0.981 69.857 68.868 0.014 0.000 1.116 33 T HN 0.248 nan 8.240 nan 0.000 0.464 34 L N 2.391 123.660 121.223 0.078 0.000 2.313 34 L HA 0.741 5.079 4.340 -0.004 0.000 0.268 34 L C -0.434 176.496 176.870 0.100 0.000 1.010 34 L CA -1.461 53.461 54.840 0.136 0.000 0.814 34 L CB 1.756 43.959 42.059 0.241 0.000 1.304 34 L HN 0.617 nan 8.230 nan 0.000 0.441 35 I N 0.869 121.565 120.570 0.211 0.000 2.439 35 I HA 0.363 4.531 4.170 -0.004 0.000 0.285 35 I C -0.866 175.535 176.117 0.473 0.000 1.021 35 I CA -0.147 61.273 61.300 0.199 0.000 1.091 35 I CB 1.561 39.625 38.000 0.107 0.000 1.242 35 I HN 0.343 nan 8.210 nan 0.000 0.439 36 F N 4.021 124.039 119.950 0.113 0.000 2.399 36 F HA 0.420 4.945 4.527 -0.004 0.000 0.328 36 F C 0.526 176.426 175.800 0.167 0.000 1.084 36 F CA -0.881 57.246 58.000 0.213 0.000 1.053 36 F CB 1.581 40.808 39.000 0.378 0.000 1.209 36 F HN 0.430 nan 8.300 nan 0.000 0.502 37 N N 2.493 121.360 118.700 0.280 0.000 2.400 37 N HA 0.478 5.216 4.740 -0.004 0.000 0.288 37 N C -1.363 174.283 175.510 0.227 0.000 1.024 37 N CA -0.577 52.592 53.050 0.198 0.000 0.894 37 N CB 1.755 40.288 38.487 0.076 0.000 1.173 37 N HN 0.192 nan 8.380 nan 0.000 0.487 38 I N 1.345 122.060 120.570 0.242 0.000 2.686 38 I HA 0.272 4.440 4.170 -0.004 0.000 0.295 38 I C -0.322 175.914 176.117 0.198 0.000 1.114 38 I CA -0.521 60.910 61.300 0.219 0.000 1.038 38 I CB 1.995 40.060 38.000 0.109 0.000 1.238 38 I HN 0.425 nan 8.210 nan 0.000 0.420 39 S N 6.194 122.036 115.700 0.237 0.000 2.525 39 S HA 0.698 5.166 4.470 -0.004 0.000 0.290 39 S C -0.276 174.447 174.600 0.205 0.000 1.152 39 S CA -0.653 57.653 58.200 0.176 0.000 1.072 39 S CB 1.706 64.975 63.200 0.115 0.000 1.027 39 S HN 0.327 nan 8.310 nan 0.000 0.500 40 L N 2.746 124.049 121.223 0.133 0.000 2.296 40 L HA 0.612 4.949 4.340 -0.004 0.000 0.286 40 L C -0.468 176.422 176.870 0.034 0.000 1.023 40 L CA -0.582 54.326 54.840 0.112 0.000 0.812 40 L CB 1.418 43.546 42.059 0.114 0.000 1.223 40 L HN 0.545 nan 8.230 nan 0.000 0.421 41 D N 0.311 120.706 120.400 -0.009 0.000 2.523 41 D HA 0.430 5.067 4.640 -0.004 0.000 0.236 41 D C 0.041 176.366 176.300 0.042 0.000 1.094 41 D CA -0.029 53.941 54.000 -0.050 0.000 0.942 41 D CB 1.194 41.931 40.800 -0.104 0.000 1.447 41 D HN 0.598 nan 8.370 nan 0.000 0.479 42 H N 0.528 119.625 119.070 0.045 0.000 1.452 42 H HA -0.277 4.277 4.556 -0.004 0.000 0.090 42 H C 0.023 175.392 175.328 0.069 0.000 0.968 42 H CA 1.843 57.944 56.048 0.089 0.000 1.901 42 H CB -0.892 28.906 29.762 0.060 0.000 2.257 42 H HN 0.486 nan 8.280 nan 0.000 0.961 43 N N 0.831 119.655 118.700 0.207 0.000 2.458 43 N HA 0.495 5.233 4.740 -0.004 0.000 0.274 43 N C 0.758 176.321 175.510 0.088 0.000 1.242 43 N CA 0.382 53.510 53.050 0.129 0.000 0.904 43 N CB 0.878 39.441 38.487 0.127 0.000 1.206 43 N HN 0.569 nan 8.380 nan 0.000 0.510 44 A N 1.286 124.150 122.820 0.073 0.000 1.940 44 A HA -0.241 4.077 4.320 -0.004 0.000 0.219 44 A C 1.934 179.577 177.584 0.099 0.000 1.176 44 A CA 1.802 53.879 52.037 0.067 0.000 0.631 44 A CB -0.302 18.741 19.000 0.073 0.000 0.814 44 A HN 0.518 nan 8.150 nan 0.000 0.446 45 D N 0.181 120.643 120.400 0.104 0.000 2.263 45 D HA -0.168 4.469 4.640 -0.004 0.000 0.208 45 D C 1.705 178.078 176.300 0.122 0.000 0.971 45 D CA 1.915 55.986 54.000 0.119 0.000 0.867 45 D CB -1.333 39.539 40.800 0.119 0.000 0.929 45 D HN 0.507 nan 8.370 nan 0.000 0.492 46 T N -1.999 112.620 114.554 0.107 0.000 3.023 46 T HA -0.042 4.306 4.350 -0.004 0.000 0.266 46 T C 1.749 176.514 174.700 0.109 0.000 1.093 46 T CA 1.172 63.333 62.100 0.102 0.000 1.129 46 T CB -0.337 68.585 68.868 0.089 0.000 0.899 46 T HN 0.250 nan 8.240 nan 0.000 0.491 47 S N -0.834 114.935 115.700 0.116 0.000 2.666 47 S HA 0.319 4.787 4.470 -0.004 0.000 0.239 47 S C 1.420 176.127 174.600 0.179 0.000 1.031 47 S CA -0.452 57.828 58.200 0.133 0.000 1.015 47 S CB -0.218 63.050 63.200 0.113 0.000 0.981 47 S HN 0.235 nan 8.310 nan 0.000 0.547 48 I N 3.068 123.737 120.570 0.165 0.000 2.252 48 I HA -0.055 4.113 4.170 -0.004 0.000 0.245 48 I C 2.263 178.582 176.117 0.337 0.000 1.102 48 I CA 1.588 62.983 61.300 0.158 0.000 1.385 48 I CB -0.293 37.700 38.000 -0.012 0.000 1.064 48 I HN 0.207 nan 8.210 nan 0.000 0.414 49 E N 0.311 120.710 120.200 0.332 0.000 2.072 49 E HA -0.256 4.092 4.350 -0.004 0.000 0.191 49 E C 2.247 179.030 176.600 0.306 0.000 0.985 49 E CA 1.097 57.723 56.400 0.376 0.000 0.801 49 E CB -0.276 29.583 29.700 0.265 0.000 0.750 49 E HN 0.488 nan 8.360 nan 0.000 0.452 50 K N 0.031 120.569 120.400 0.229 0.000 2.097 50 K HA -0.105 4.212 4.320 -0.004 0.000 0.205 50 K C 2.005 178.701 176.600 0.160 0.000 1.050 50 K CA 0.667 57.052 56.287 0.163 0.000 0.938 50 K CB -0.228 32.348 32.500 0.127 0.000 0.718 50 K HN 0.012 nan 8.250 nan 0.000 0.442 51 F N 0.131 120.116 119.950 0.058 0.000 2.161 51 F HA -0.194 4.331 4.527 -0.004 0.000 0.300 51 F C 1.415 177.151 175.800 -0.107 0.000 1.089 51 F CA 1.468 59.442 58.000 -0.043 0.000 1.282 51 F CB -0.095 38.836 39.000 -0.117 0.000 1.010 51 F HN -0.059 nan 8.300 nan 0.000 0.485 52 F N 0.093 120.086 119.950 0.072 0.000 2.512 52 F HA -0.052 4.473 4.527 -0.003 0.000 0.296 52 F C 2.386 178.143 175.800 -0.072 0.000 1.110 52 F CA 1.372 59.338 58.000 -0.055 0.000 1.446 52 F CB -0.944 38.107 39.000 0.085 0.000 1.092 52 F HN -0.141 nan 8.300 nan 0.000 0.554 53 T N -0.553 114.078 114.554 0.128 0.000 2.777 53 T HA -0.127 4.221 4.350 -0.004 0.000 0.266 53 T C 2.275 176.952 174.700 -0.038 0.000 1.040 53 T CA 1.369 63.500 62.100 0.050 0.000 1.141 53 T CB -0.571 68.330 68.868 0.054 0.000 0.868 53 T HN 0.003 nan 8.240 nan 0.000 0.444 54 V N 0.958 120.811 119.914 -0.103 0.000 2.237 54 V HA -0.139 3.979 4.120 -0.004 0.000 0.245 54 V C 1.992 177.928 176.094 -0.263 0.000 1.046 54 V CA 1.707 63.897 62.300 -0.184 0.000 1.007 54 V CB -0.797 30.890 31.823 -0.228 0.000 0.638 54 V HN 0.390 nan 8.190 nan 0.000 0.445 55 F N 1.138 120.753 119.950 -0.559 0.000 2.091 55 F HA -0.263 4.262 4.527 -0.003 0.000 0.299 55 F C 2.658 178.235 175.800 -0.372 0.000 1.103 55 F CA 2.118 59.750 58.000 -0.612 0.000 1.228 55 F CB -0.169 38.288 39.000 -0.906 0.000 0.984 55 F HN 0.098 nan 8.300 nan 0.000 0.477 56 S N -0.074 115.629 115.700 0.005 0.000 2.359 56 S HA -0.270 4.198 4.470 -0.004 0.000 0.224 56 S C 1.988 176.537 174.600 -0.086 0.000 1.035 56 S CA 1.551 59.745 58.200 -0.010 0.000 1.018 56 S CB -0.459 62.744 63.200 0.005 0.000 0.876 56 S HN 0.353 nan 8.310 nan 0.000 0.448 57 K N 1.326 121.661 120.400 -0.109 0.000 2.009 57 K HA -0.147 4.171 4.320 -0.004 0.000 0.210 57 K C 1.979 178.481 176.600 -0.163 0.000 1.049 57 K CA 1.269 57.486 56.287 -0.117 0.000 0.929 57 K CB -0.082 32.353 32.500 -0.109 0.000 0.714 57 K HN 0.227 nan 8.250 nan 0.000 0.440 58 K N 0.422 120.675 120.400 -0.245 0.000 2.097 58 K HA -0.146 4.172 4.320 -0.004 0.000 0.205 58 K C 2.167 178.588 176.600 -0.297 0.000 1.050 58 K CA 0.797 56.907 56.287 -0.295 0.000 0.938 58 K CB -0.236 32.010 32.500 -0.424 0.000 0.718 58 K HN 0.147 nan 8.250 nan 0.000 0.442 59 L N 1.564 122.600 121.223 -0.313 0.000 2.156 59 L HA -0.054 4.283 4.340 -0.004 0.000 0.208 59 L C 2.030 178.785 176.870 -0.192 0.000 1.095 59 L CA 1.525 56.212 54.840 -0.256 0.000 0.770 59 L CB -0.273 41.692 42.059 -0.158 0.000 0.914 59 L HN -0.028 nan 8.230 nan 0.000 0.439 60 S N -0.427 115.186 115.700 -0.145 0.000 2.406 60 S HA -0.042 4.426 4.470 -0.004 0.000 0.228 60 S C 1.882 176.417 174.600 -0.109 0.000 1.020 60 S CA 0.893 59.028 58.200 -0.107 0.000 0.965 60 S CB -0.744 62.412 63.200 -0.074 0.000 0.798 60 S HN 0.666 nan 8.310 nan 0.000 0.488 61 G N 2.457 111.184 108.800 -0.122 0.000 2.404 61 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.215 61 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.215 61 G C 1.454 176.285 174.900 -0.114 0.000 1.174 61 G CA 0.547 45.581 45.100 -0.109 0.000 0.780 61 G HN 0.324 nan 8.290 nan 0.000 0.537 62 K N 0.200 120.512 120.400 -0.146 0.000 2.097 62 K HA 0.073 4.391 4.320 -0.004 0.000 0.206 62 K C 2.201 178.721 176.600 -0.133 0.000 1.049 62 K CA 0.637 56.839 56.287 -0.141 0.000 0.933 62 K CB -0.312 32.083 32.500 -0.175 0.000 0.717 62 K HN 0.346 nan 8.250 nan 0.000 0.442 63 L N 0.750 121.877 121.223 -0.160 0.000 2.640 63 L HA 0.084 4.422 4.340 -0.004 0.000 0.230 63 L C 0.300 177.119 176.870 -0.084 0.000 1.123 63 L CA -0.191 54.551 54.840 -0.163 0.000 0.900 63 L CB -0.329 41.540 42.059 -0.317 0.000 1.146 63 L HN 0.221 nan 8.230 nan 0.000 0.484 64 N N 1.454 120.112 118.700 -0.070 0.000 2.741 64 N HA -0.245 4.493 4.740 -0.004 0.000 0.250 64 N C -0.237 175.259 175.510 -0.023 0.000 1.115 64 N CA 1.005 54.031 53.050 -0.040 0.000 0.724 64 N CB -0.671 37.802 38.487 -0.024 0.000 1.090 64 N HN 0.452 nan 8.380 nan 0.000 0.558 65 K N -0.242 120.139 120.400 -0.031 0.000 2.532 65 K HA 0.353 4.670 4.320 -0.004 0.000 0.265 65 K C -1.087 175.506 176.600 -0.013 0.000 0.948 65 K CA -0.868 55.417 56.287 -0.004 0.000 0.842 65 K CB 1.125 33.646 32.500 0.035 0.000 1.392 65 K HN -0.019 nan 8.250 nan 0.000 0.436 66 K N 3.449 123.850 120.400 0.001 0.000 2.338 66 K HA 0.325 4.643 4.320 -0.004 0.000 0.290 66 K C -1.081 175.526 176.600 0.013 0.000 1.069 66 K CA 0.160 56.446 56.287 -0.002 0.000 0.941 66 K CB -0.092 32.407 32.500 -0.000 0.000 1.023 66 K HN 0.444 nan 8.250 nan 0.000 0.477 67 I N 4.021 124.593 120.570 0.003 0.000 2.499 67 I HA 0.267 4.435 4.170 -0.004 0.000 0.288 67 I C -0.566 175.556 176.117 0.009 0.000 1.048 67 I CA -0.769 60.545 61.300 0.023 0.000 1.062 67 I CB 2.193 40.207 38.000 0.024 0.000 1.238 67 I HN 0.574 nan 8.210 nan 0.000 0.426 68 N N 4.635 123.342 118.700 0.012 0.000 2.400 68 N HA 0.524 5.262 4.740 -0.004 0.000 0.288 68 N C -1.186 174.310 175.510 -0.022 0.000 1.024 68 N CA -0.556 52.491 53.050 -0.005 0.000 0.894 68 N CB 2.394 40.874 38.487 -0.011 0.000 1.173 68 N HN 0.171 nan 8.380 nan 0.000 0.487 69 V N 2.903 122.790 119.914 -0.045 0.000 2.328 69 V HA 0.334 4.452 4.120 -0.004 0.000 0.278 69 V C -0.157 175.822 176.094 -0.193 0.000 1.021 69 V CA -0.860 61.355 62.300 -0.141 0.000 0.838 69 V CB 0.678 32.348 31.823 -0.255 0.000 0.999 69 V HN 0.669 nan 8.190 nan 0.000 0.447 70 N N 3.789 122.347 118.700 -0.237 0.000 2.491 70 N HA 0.713 5.451 4.740 -0.004 0.000 0.279 70 N C -0.600 174.652 175.510 -0.429 0.000 1.236 70 N CA -0.300 52.542 53.050 -0.347 0.000 0.982 70 N CB 1.785 40.114 38.487 -0.264 0.000 1.194 70 N HN 0.607 nan 8.380 nan 0.000 0.582 71 F N -1.984 117.642 119.950 -0.540 0.000 2.645 71 F HA 0.591 5.115 4.527 -0.004 0.000 0.310 71 F C -1.043 174.650 175.800 -0.179 0.000 1.102 71 F CA -1.109 56.644 58.000 -0.412 0.000 0.952 71 F CB 1.256 39.809 39.000 -0.745 0.000 1.326 71 F HN 0.077 nan 8.300 nan 0.000 0.456 72 N N 1.768 120.543 118.700 0.126 0.000 2.269 72 N HA 0.520 5.258 4.740 -0.004 0.000 0.304 72 N C -1.129 174.546 175.510 0.275 0.000 1.072 72 N CA -0.531 52.579 53.050 0.100 0.000 0.802 72 N CB 2.797 41.312 38.487 0.048 0.000 1.348 72 N HN 0.662 nan 8.380 nan 0.000 0.484 73 I N 1.523 122.241 120.570 0.247 0.000 2.396 73 I HA 0.258 4.426 4.170 -0.004 0.000 0.289 73 I C -0.264 175.937 176.117 0.139 0.000 1.056 73 I CA -0.412 61.023 61.300 0.224 0.000 1.365 73 I CB 0.600 38.728 38.000 0.214 0.000 1.407 73 I HN -0.040 nan 8.210 nan 0.000 0.509 74 V N 5.794 125.783 119.914 0.126 0.000 2.808 74 V HA 0.244 4.362 4.120 -0.004 0.000 0.308 74 V C -0.216 175.923 176.094 0.074 0.000 1.099 74 V CA -0.589 61.761 62.300 0.085 0.000 0.920 74 V CB 2.114 33.978 31.823 0.067 0.000 1.014 74 V HN 0.651 nan 8.190 nan 0.000 0.425 75 D N 1.027 121.461 120.400 0.055 0.000 2.338 75 D HA 0.067 4.704 4.640 -0.004 0.000 0.224 75 D C 0.381 176.692 176.300 0.018 0.000 0.967 75 D CA 0.712 54.737 54.000 0.042 0.000 0.896 75 D CB 0.511 41.336 40.800 0.042 0.000 1.028 75 D HN 0.729 nan 8.370 nan 0.000 0.493 76 D N -0.176 120.235 120.400 0.018 0.000 2.264 76 D HA 0.139 4.776 4.640 -0.004 0.000 0.250 76 D C 0.992 177.255 176.300 -0.062 0.000 1.113 76 D CA -0.029 53.971 54.000 0.001 0.000 0.871 76 D CB 1.373 42.206 40.800 0.054 0.000 1.167 76 D HN -0.319 nan 8.370 nan 0.000 0.447 77 S N 2.402 117.991 115.700 -0.184 0.000 2.383 77 S HA -0.147 4.320 4.470 -0.004 0.000 0.229 77 S C 1.460 175.846 174.600 -0.357 0.000 1.030 77 S CA 0.863 58.860 58.200 -0.338 0.000 1.002 77 S CB -0.315 62.553 63.200 -0.552 0.000 0.829 77 S HN 0.555 nan 8.310 nan 0.000 0.467 78 F N 1.827 121.760 119.950 -0.028 0.000 2.325 78 F HA -0.011 4.514 4.527 -0.003 0.000 0.299 78 F C 2.644 178.421 175.800 -0.039 0.000 1.090 78 F CA 0.728 58.707 58.000 -0.036 0.000 1.392 78 F CB -1.361 37.626 39.000 -0.022 0.000 1.053 78 F HN 0.120 nan 8.300 nan 0.000 0.521 79 T N -0.109 114.508 114.554 0.105 0.000 2.737 79 T HA -0.151 4.197 4.350 -0.004 0.000 0.265 79 T C 1.961 176.666 174.700 0.008 0.000 1.038 79 T CA 1.236 63.370 62.100 0.056 0.000 1.144 79 T CB -0.173 68.723 68.868 0.046 0.000 0.866 79 T HN 0.179 nan 8.240 nan 0.000 0.434 80 K N 0.803 121.182 120.400 -0.035 0.000 2.009 80 K HA -0.041 4.277 4.320 -0.004 0.000 0.210 80 K C 2.227 178.758 176.600 -0.114 0.000 1.049 80 K CA 1.381 57.620 56.287 -0.080 0.000 0.929 80 K CB -0.431 31.992 32.500 -0.128 0.000 0.714 80 K HN 0.305 nan 8.250 nan 0.000 0.440 81 I N 1.234 121.721 120.570 -0.138 0.000 2.179 81 I HA -0.300 3.868 4.170 -0.004 0.000 0.242 81 I C 2.235 178.321 176.117 -0.052 0.000 1.088 81 I CA 1.192 62.390 61.300 -0.170 0.000 1.357 81 I CB -0.361 37.559 38.000 -0.135 0.000 1.051 81 I HN 0.221 nan 8.210 nan 0.000 0.409 82 N N 1.072 119.775 118.700 0.004 0.000 2.166 82 N HA -0.183 4.555 4.740 -0.004 0.000 0.186 82 N C 1.594 177.111 175.510 0.011 0.000 1.019 82 N CA 1.342 54.404 53.050 0.019 0.000 0.856 82 N CB -0.091 38.415 38.487 0.032 0.000 0.993 82 N HN 0.203 nan 8.380 nan 0.000 0.426 83 N N 0.328 119.029 118.700 0.002 0.000 2.069 83 N HA -0.098 4.640 4.740 -0.004 0.000 0.191 83 N C 1.679 177.195 175.510 0.010 0.000 1.031 83 N CA 0.987 54.041 53.050 0.006 0.000 0.852 83 N CB -0.290 38.200 38.487 0.004 0.000 1.018 83 N HN 0.390 nan 8.380 nan 0.000 0.423 84 I N 1.201 121.765 120.570 -0.009 0.000 2.252 84 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 84 I C 2.077 178.228 176.117 0.058 0.000 1.102 84 I CA 0.970 62.278 61.300 0.012 0.000 1.385 84 I CB -0.233 37.747 38.000 -0.034 0.000 1.064 84 I HN 0.139 nan 8.210 nan 0.000 0.414 85 Q N 0.490 120.331 119.800 0.069 0.000 2.291 85 Q HA -0.073 4.265 4.340 -0.004 0.000 0.205 85 Q C 1.947 177.976 176.000 0.049 0.000 0.970 85 Q CA 1.278 57.132 55.803 0.085 0.000 0.876 85 Q CB -0.099 28.686 28.738 0.078 0.000 0.935 85 Q HN 0.544 nan 8.270 nan 0.000 0.455 86 A N 0.905 123.745 122.820 0.034 0.000 2.307 86 A HA 0.032 4.350 4.320 -0.004 0.000 0.218 86 A C 0.507 178.107 177.584 0.027 0.000 1.228 86 A CA 0.066 52.118 52.037 0.025 0.000 0.857 86 A CB -0.001 19.010 19.000 0.018 0.000 0.897 86 A HN 0.419 nan 8.150 nan 0.000 0.495 87 N N -0.736 117.984 118.700 0.034 0.000 2.754 87 N HA -0.171 4.567 4.740 -0.004 0.000 0.248 87 N C 0.410 175.939 175.510 0.031 0.000 1.093 87 N CA 1.620 54.690 53.050 0.034 0.000 0.699 87 N CB -1.432 37.071 38.487 0.027 0.000 1.016 87 N HN 0.678 nan 8.380 nan 0.000 0.552 88 K N -1.346 119.073 120.400 0.031 0.000 2.360 88 K HA 0.458 4.775 4.320 -0.004 0.000 0.196 88 K C 0.194 176.819 176.600 0.042 0.000 1.049 88 K CA 0.749 57.053 56.287 0.030 0.000 1.049 88 K CB 0.795 33.309 32.500 0.022 0.000 0.881 88 K HN 0.343 nan 8.250 nan 0.000 0.542 89 A N 0.392 123.242 122.820 0.050 0.000 2.587 89 A HA 0.355 4.673 4.320 -0.004 0.000 0.293 89 A C -0.950 176.685 177.584 0.084 0.000 1.087 89 A CA -0.697 51.385 52.037 0.075 0.000 0.692 89 A CB 1.270 20.301 19.000 0.052 0.000 1.291 89 A HN -0.027 nan 8.150 nan 0.000 0.407 90 D N -0.666 119.819 120.400 0.142 0.000 2.422 90 D HA 0.249 4.887 4.640 -0.004 0.000 0.218 90 D C -0.682 175.681 176.300 0.105 0.000 1.047 90 D CA 1.219 55.313 54.000 0.157 0.000 0.885 90 D CB 0.801 41.761 40.800 0.266 0.000 1.035 90 D HN 0.367 nan 8.370 nan 0.000 0.502 91 F N 0.429 120.238 119.950 -0.235 0.000 2.665 91 F HA 0.529 5.054 4.527 -0.003 0.000 0.308 91 F C -1.931 173.563 175.800 -0.510 0.000 1.112 91 F CA -0.625 57.058 58.000 -0.529 0.000 0.972 91 F CB 1.647 39.991 39.000 -1.093 0.000 1.295 91 F HN -0.123 nan 8.300 nan 0.000 0.440 92 A N 3.078 124.988 122.820 -1.517 0.000 2.597 92 A HA 0.666 4.984 4.320 -0.004 0.000 0.292 92 A C -2.335 174.509 177.584 -1.234 0.000 1.057 92 A CA -0.631 50.810 52.037 -0.993 0.000 0.674 92 A CB 0.623 19.369 19.000 -0.423 0.000 1.278 92 A HN 0.575 nan 8.150 nan 0.000 0.416 93 F N 0.883 120.564 119.950 -0.448 0.000 2.404 93 F HA 0.564 5.089 4.527 -0.003 0.000 0.345 93 F C 0.722 176.391 175.800 -0.219 0.000 1.110 93 F CA -0.051 57.764 58.000 -0.308 0.000 1.130 93 F CB 1.920 40.871 39.000 -0.081 0.000 1.129 93 F HN 0.648 nan 8.300 nan 0.000 0.500 94 V N 0.092 119.964 119.914 -0.070 0.000 3.130 94 V HA 0.588 4.706 4.120 -0.004 0.000 0.310 94 V C -0.502 175.530 176.094 -0.104 0.000 1.158 94 V CA -1.338 60.879 62.300 -0.138 0.000 1.029 94 V CB 1.776 33.447 31.823 -0.254 0.000 1.057 94 V HN 0.573 nan 8.190 nan 0.000 0.436 95 N N 2.009 120.621 118.700 -0.145 0.000 2.412 95 N HA 0.089 4.827 4.740 -0.004 0.000 0.254 95 N C 1.527 177.023 175.510 -0.023 0.000 1.232 95 N CA 0.818 53.817 53.050 -0.085 0.000 0.880 95 N CB 1.468 39.897 38.487 -0.098 0.000 1.076 95 N HN 1.050 nan 8.380 nan 0.000 0.458 96 S N 1.127 116.856 115.700 0.048 0.000 2.419 96 S HA -0.193 4.275 4.470 -0.004 0.000 0.233 96 S C 1.339 176.003 174.600 0.106 0.000 1.016 96 S CA 0.702 58.959 58.200 0.094 0.000 0.974 96 S CB -0.098 63.169 63.200 0.112 0.000 0.786 96 S HN 0.729 nan 8.310 nan 0.000 0.492 97 Q N 1.059 120.906 119.800 0.079 0.000 2.403 97 Q HA 0.373 4.711 4.340 -0.004 0.000 0.203 97 Q C 1.367 177.417 176.000 0.083 0.000 0.932 97 Q CA 0.771 56.600 55.803 0.043 0.000 0.945 97 Q CB -0.248 28.476 28.738 -0.024 0.000 1.045 97 Q HN 0.623 nan 8.270 nan 0.000 0.511 98 A N 1.120 123.985 122.820 0.075 0.000 2.308 98 A HA 0.366 4.683 4.320 -0.004 0.000 0.217 98 A C 1.093 178.804 177.584 0.212 0.000 1.216 98 A CA -0.141 51.967 52.037 0.119 0.000 0.864 98 A CB -0.048 18.761 19.000 -0.318 0.000 0.902 98 A HN 0.518 nan 8.150 nan 0.000 0.499 99 I N -5.189 115.514 120.570 0.221 0.000 3.108 99 I HA 0.910 5.078 4.170 -0.004 0.000 0.312 99 I C -0.295 176.031 176.117 0.348 0.000 1.095 99 I CA -1.397 60.099 61.300 0.327 0.000 1.000 99 I CB 2.204 40.356 38.000 0.254 0.000 1.229 99 I HN -0.025 nan 8.210 nan 0.000 0.454 100 A N 1.406 124.402 122.820 0.292 0.000 2.527 100 A HA 0.721 5.039 4.320 -0.004 0.000 0.293 100 A C -0.920 176.348 177.584 -0.527 0.000 1.117 100 A CA -0.632 51.364 52.037 -0.068 0.000 0.723 100 A CB 1.734 20.681 19.000 -0.088 0.000 1.313 100 A HN 0.705 nan 8.150 nan 0.000 0.411 101 S N 1.490 116.696 115.700 -0.823 0.000 2.423 101 S HA 0.489 4.957 4.470 -0.004 0.000 0.317 101 S C -0.706 173.574 174.600 -0.533 0.000 1.065 101 S CA -0.585 57.166 58.200 -0.749 0.000 1.111 101 S CB -0.493 62.249 63.200 -0.763 0.000 0.968 101 S HN 0.677 nan 8.310 nan 0.000 0.474 102 N N 4.006 122.339 118.700 -0.611 0.000 2.478 102 N HA 0.205 4.943 4.740 -0.004 0.000 0.291 102 N C 0.058 175.354 175.510 -0.357 0.000 1.090 102 N CA -0.384 52.316 53.050 -0.583 0.000 0.911 102 N CB 1.160 38.875 38.487 -1.287 0.000 1.546 102 N HN 0.641 nan 8.380 nan 0.000 0.500 103 N N 1.386 119.960 118.700 -0.210 0.000 2.417 103 N HA -0.125 4.613 4.740 -0.004 0.000 0.187 103 N C 0.193 175.529 175.510 -0.290 0.000 1.027 103 N CA 1.547 54.428 53.050 -0.282 0.000 0.891 103 N CB 0.075 38.321 38.487 -0.402 0.000 0.956 103 N HN 0.609 nan 8.380 nan 0.000 0.442 104 W N -1.529 119.732 121.300 -0.065 0.000 3.127 104 W HA 0.350 5.007 4.660 -0.004 0.000 0.344 104 W C 0.558 177.193 176.519 0.194 0.000 1.151 104 W CA -0.672 56.709 57.345 0.060 0.000 1.765 104 W CB -0.040 29.478 29.460 0.096 0.000 1.085 104 W HN -0.045 nan 8.180 nan 0.000 0.596 105 F N 0.517 120.432 119.950 -0.057 0.000 2.743 105 F HA 0.285 4.810 4.527 -0.003 0.000 0.297 105 F C 2.095 177.796 175.800 -0.165 0.000 1.131 105 F CA 0.564 58.453 58.000 -0.185 0.000 1.426 105 F CB -0.514 38.167 39.000 -0.531 0.000 1.116 105 F HN 0.087 nan 8.300 nan 0.000 0.583 106 G N -0.206 108.614 108.800 0.035 0.000 2.176 106 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.253 106 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.253 106 G C -0.068 174.907 174.900 0.124 0.000 0.979 106 G CA 0.375 45.515 45.100 0.068 0.000 0.641 106 G HN 0.494 nan 8.290 nan 0.000 0.530 107 Y N -1.888 118.455 120.300 0.072 0.000 2.638 107 Y HA 0.797 5.344 4.550 -0.004 0.000 0.335 107 Y C -0.452 175.448 175.900 -0.001 0.000 1.155 107 Y CA -1.047 57.068 58.100 0.024 0.000 1.046 107 Y CB 0.781 39.243 38.460 0.003 0.000 1.303 107 Y HN 0.207 nan 8.280 nan 0.000 0.460 108 T N 3.093 117.770 114.554 0.205 0.000 2.881 108 T HA 0.465 4.813 4.350 -0.004 0.000 0.290 108 T C -3.092 171.701 174.700 0.154 0.000 1.000 108 T CA -1.622 60.526 62.100 0.079 0.000 0.978 108 T CB 1.808 70.691 68.868 0.026 0.000 0.997 108 T HN 0.381 nan 8.240 nan 0.000 0.443 109 P HA 0.193 nan 4.420 nan 0.000 0.266 109 P C 0.044 177.430 177.300 0.144 0.000 1.215 109 P CA -0.270 62.906 63.100 0.127 0.000 0.763 109 P CB 0.720 32.503 31.700 0.139 0.000 0.806 110 L N 5.799 127.106 121.223 0.141 0.000 2.541 110 L HA 0.403 4.741 4.340 -0.004 0.000 0.187 110 L C 0.417 177.389 176.870 0.169 0.000 1.098 110 L CA 0.992 55.928 54.840 0.159 0.000 0.846 110 L CB 0.018 42.197 42.059 0.201 0.000 1.151 110 L HN 0.276 nan 8.230 nan 0.000 0.492 111 I N -1.658 119.019 120.570 0.177 0.000 2.647 111 I HA 0.550 4.718 4.170 -0.004 0.000 0.295 111 I C -0.941 175.292 176.117 0.193 0.000 1.078 111 I CA -0.966 60.450 61.300 0.193 0.000 1.048 111 I CB 1.714 39.846 38.000 0.220 0.000 1.239 111 I HN 0.023 nan 8.210 nan 0.000 0.421 112 Q N 4.102 124.005 119.800 0.172 0.000 2.274 112 Q HA 0.389 4.727 4.340 -0.004 0.000 0.256 112 Q C -0.275 175.792 176.000 0.112 0.000 0.927 112 Q CA -0.219 55.661 55.803 0.129 0.000 0.939 112 Q CB 1.227 30.022 28.738 0.095 0.000 1.201 112 Q HN 0.850 nan 8.270 nan 0.000 0.426 113 T N 1.800 116.370 114.554 0.027 0.000 2.899 113 T HA 0.558 4.906 4.350 -0.004 0.000 0.295 113 T C 0.095 174.690 174.700 -0.174 0.000 1.033 113 T CA -0.649 61.349 62.100 -0.170 0.000 1.084 113 T CB 0.453 68.982 68.868 -0.565 0.000 0.979 113 T HN 0.531 nan 8.240 nan 0.000 0.532 114 L N 1.080 122.098 121.223 -0.341 0.000 2.341 114 L HA 0.717 5.055 4.340 -0.004 0.000 0.267 114 L C 0.360 176.908 176.870 -0.538 0.000 1.009 114 L CA -0.980 53.645 54.840 -0.358 0.000 0.819 114 L CB 2.419 44.318 42.059 -0.268 0.000 1.323 114 L HN 0.782 nan 8.230 nan 0.000 0.425 115 T N -0.332 113.836 114.554 -0.644 0.000 2.906 115 T HA 0.380 4.728 4.350 -0.004 0.000 0.295 115 T C -0.556 173.832 174.700 -0.520 0.000 1.061 115 T CA -0.312 61.353 62.100 -0.726 0.000 1.000 115 T CB 1.663 69.803 68.868 -1.213 0.000 1.103 115 T HN 0.571 nan 8.240 nan 0.000 0.486 116 T N 3.287 117.581 114.554 -0.433 0.000 2.834 116 T HA 0.484 4.832 4.350 -0.004 0.000 0.298 116 T C 0.529 175.038 174.700 -0.319 0.000 0.966 116 T CA -0.283 61.638 62.100 -0.297 0.000 1.141 116 T CB 0.407 69.124 68.868 -0.251 0.000 0.905 116 T HN 0.833 nan 8.240 nan 0.000 0.535 117 A N 3.618 126.266 122.820 -0.288 0.000 2.520 117 A HA 0.432 4.750 4.320 -0.004 0.000 0.235 117 A C 0.042 177.416 177.584 -0.349 0.000 1.065 117 A CA -0.192 51.652 52.037 -0.321 0.000 0.764 117 A CB -0.217 18.680 19.000 -0.172 0.000 1.002 117 A HN 0.681 nan 8.150 nan 0.000 0.502 118 F N 0.791 120.587 119.950 -0.256 0.000 2.410 118 F HA 0.248 4.773 4.527 -0.004 0.000 0.334 118 F C 1.645 177.341 175.800 -0.172 0.000 1.134 118 F CA -0.107 57.694 58.000 -0.333 0.000 1.227 118 F CB 0.892 39.679 39.000 -0.354 0.000 1.194 118 F HN 0.706 nan 8.300 nan 0.000 0.571 119 K N 0.501 120.945 120.400 0.073 0.000 2.063 119 K HA -0.147 4.171 4.320 -0.004 0.000 0.208 119 K C 0.820 177.458 176.600 0.063 0.000 1.048 119 K CA 1.497 57.818 56.287 0.055 0.000 0.928 119 K CB -0.010 32.524 32.500 0.057 0.000 0.713 119 K HN 0.507 nan 8.250 nan 0.000 0.442 120 E N 0.838 121.080 120.200 0.071 0.000 2.419 120 E HA 0.012 4.360 4.350 -0.004 0.000 0.190 120 E C -0.592 176.046 176.600 0.063 0.000 1.040 120 E CA 0.362 56.804 56.400 0.070 0.000 0.900 120 E CB 0.316 30.070 29.700 0.090 0.000 1.054 120 E HN 0.158 nan 8.360 nan 0.000 0.462 121 D N 0.208 120.651 120.400 0.071 0.000 2.978 121 D HA 0.104 4.741 4.640 -0.004 0.000 0.268 121 D C 0.149 176.545 176.300 0.161 0.000 1.252 121 D CA -0.134 53.926 54.000 0.100 0.000 0.771 121 D CB -0.041 40.788 40.800 0.049 0.000 1.361 121 D HN -0.141 nan 8.370 nan 0.000 0.558 122 L N 0.863 122.162 121.223 0.126 0.000 2.509 122 L HA 0.231 4.569 4.340 -0.004 0.000 0.222 122 L C 0.933 177.922 176.870 0.198 0.000 1.123 122 L CA 0.790 55.699 54.840 0.115 0.000 0.856 122 L CB -0.261 41.834 42.059 0.061 0.000 0.985 122 L HN 0.359 nan 8.230 nan 0.000 0.456 123 E N -0.172 120.146 120.200 0.197 0.000 2.293 123 E HA 0.272 4.619 4.350 -0.004 0.000 0.270 123 E C -1.023 175.489 176.600 -0.146 0.000 0.879 123 E CA -0.888 55.559 56.400 0.078 0.000 0.756 123 E CB 2.233 31.944 29.700 0.018 0.000 1.208 123 E HN -0.041 nan 8.360 nan 0.000 0.428 124 L N 3.100 124.090 121.223 -0.388 0.000 2.319 124 L HA 0.299 4.637 4.340 -0.004 0.000 0.280 124 L C -1.005 175.561 176.870 -0.506 0.000 1.099 124 L CA 0.351 54.674 54.840 -0.862 0.000 0.828 124 L CB 0.194 41.778 42.059 -0.792 0.000 1.150 124 L HN 0.711 nan 8.230 nan 0.000 0.442 125 D N 1.922 121.955 120.400 -0.613 0.000 2.692 125 D HA 0.364 5.002 4.640 -0.004 0.000 0.303 125 D C -1.376 174.595 176.300 -0.549 0.000 1.278 125 D CA -0.524 53.247 54.000 -0.381 0.000 0.852 125 D CB 0.652 41.378 40.800 -0.123 0.000 1.375 125 D HN 0.306 nan 8.370 nan 0.000 0.453 126 Y N -1.848 118.416 120.300 -0.061 0.000 2.773 126 Y HA 0.323 4.871 4.550 -0.004 0.000 0.323 126 Y C 0.745 176.670 175.900 0.042 0.000 1.183 126 Y CA -1.212 56.883 58.100 -0.009 0.000 1.144 126 Y CB 0.529 38.988 38.460 -0.002 0.000 1.340 126 Y HN 0.498 nan 8.280 nan 0.000 0.531 127 Y N 1.118 121.512 120.300 0.157 0.000 2.207 127 Y HA -0.188 4.360 4.550 -0.003 0.000 0.287 127 Y C 1.266 177.211 175.900 0.075 0.000 1.156 127 Y CA 1.967 60.121 58.100 0.090 0.000 1.182 127 Y CB 0.011 38.512 38.460 0.069 0.000 0.979 127 Y HN 0.617 nan 8.280 nan 0.000 0.521 128 E N -0.045 120.236 120.200 0.135 0.000 2.485 128 E HA -0.045 4.302 4.350 -0.004 0.000 0.194 128 E C 0.563 177.154 176.600 -0.016 0.000 1.098 128 E CA 0.658 57.076 56.400 0.031 0.000 0.878 128 E CB -0.095 29.646 29.700 0.068 0.000 0.939 128 E HN 0.478 nan 8.360 nan 0.000 0.503 129 D N -1.119 119.269 120.400 -0.021 0.000 2.441 129 D HA 0.143 4.780 4.640 -0.004 0.000 0.210 129 D C 1.317 177.580 176.300 -0.062 0.000 1.102 129 D CA 0.584 54.573 54.000 -0.018 0.000 0.840 129 D CB 0.807 41.623 40.800 0.027 0.000 0.990 129 D HN 0.223 nan 8.370 nan 0.000 0.505 130 G N 1.660 110.376 108.800 -0.140 0.000 2.184 130 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.264 130 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.264 130 G C 0.994 175.845 174.900 -0.080 0.000 0.975 130 G CA 0.271 45.280 45.100 -0.152 0.000 0.642 130 G HN 0.256 nan 8.290 nan 0.000 0.536 131 N N 0.034 118.709 118.700 -0.042 0.000 2.280 131 N HA 0.233 4.971 4.740 -0.004 0.000 0.192 131 N C 2.219 177.755 175.510 0.043 0.000 1.109 131 N CA 0.347 53.398 53.050 0.003 0.000 0.855 131 N CB 0.011 38.502 38.487 0.007 0.000 0.974 131 N HN 0.466 nan 8.380 nan 0.000 0.482 132 L N 0.500 121.750 121.223 0.044 0.000 2.056 132 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 132 L C 2.517 179.445 176.870 0.098 0.000 1.078 132 L CA 1.293 56.203 54.840 0.117 0.000 0.749 132 L CB -0.309 41.839 42.059 0.147 0.000 0.901 132 L HN 0.191 nan 8.230 nan 0.000 0.433 133 Q N 0.315 120.145 119.800 0.050 0.000 2.083 133 Q HA -0.153 4.185 4.340 -0.004 0.000 0.198 133 Q C 2.140 178.145 176.000 0.008 0.000 0.969 133 Q CA 1.161 56.966 55.803 0.002 0.000 0.838 133 Q CB 0.254 29.019 28.738 0.046 0.000 0.900 133 Q HN 0.382 nan 8.270 nan 0.000 0.436 134 K N 0.122 120.544 120.400 0.036 0.000 2.217 134 K HA -0.086 4.232 4.320 -0.004 0.000 0.202 134 K C 1.906 178.549 176.600 0.071 0.000 1.051 134 K CA 0.759 57.071 56.287 0.041 0.000 0.952 134 K CB 0.062 32.582 32.500 0.033 0.000 0.736 134 K HN 0.131 nan 8.250 nan 0.000 0.453 135 K N 0.944 121.414 120.400 0.117 0.000 2.103 135 K HA -0.030 4.287 4.320 -0.004 0.000 0.204 135 K C 2.208 178.969 176.600 0.268 0.000 1.052 135 K CA 0.989 57.394 56.287 0.197 0.000 0.945 135 K CB -0.062 32.584 32.500 0.244 0.000 0.722 135 K HN 0.096 nan 8.250 nan 0.000 0.443 136 A N 1.321 124.216 122.820 0.126 0.000 1.933 136 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 136 A C 1.840 179.405 177.584 -0.033 0.000 1.175 136 A CA 1.543 53.480 52.037 -0.168 0.000 0.628 136 A CB -0.332 18.401 19.000 -0.444 0.000 0.814 136 A HN 0.279 nan 8.150 nan 0.000 0.444 137 E N -0.148 120.054 120.200 0.003 0.000 2.072 137 E HA -0.154 4.193 4.350 -0.004 0.000 0.191 137 E C 2.059 178.693 176.600 0.057 0.000 0.985 137 E CA 1.378 57.790 56.400 0.021 0.000 0.801 137 E CB -0.094 29.617 29.700 0.018 0.000 0.750 137 E HN 0.589 nan 8.360 nan 0.000 0.452 138 K N -0.051 120.395 120.400 0.077 0.000 2.057 138 K HA -0.094 4.223 4.320 -0.004 0.000 0.207 138 K C 2.211 178.881 176.600 0.117 0.000 1.049 138 K CA 1.604 57.944 56.287 0.089 0.000 0.931 138 K CB -0.163 32.390 32.500 0.089 0.000 0.714 138 K HN 0.067 nan 8.250 nan 0.000 0.440 139 T N 1.496 116.139 114.554 0.148 0.000 2.867 139 T HA -0.074 4.274 4.350 -0.004 0.000 0.268 139 T C 1.522 176.357 174.700 0.225 0.000 1.057 139 T CA 1.043 63.254 62.100 0.184 0.000 1.136 139 T CB -0.220 68.788 68.868 0.234 0.000 0.874 139 T HN 0.189 nan 8.240 nan 0.000 0.466 140 N N 1.465 120.275 118.700 0.183 0.000 2.149 140 N HA -0.009 4.729 4.740 -0.004 0.000 0.188 140 N C 1.844 177.437 175.510 0.139 0.000 1.019 140 N CA 0.848 54.016 53.050 0.198 0.000 0.857 140 N CB -0.539 38.007 38.487 0.097 0.000 0.997 140 N HN 0.381 nan 8.380 nan 0.000 0.426 141 L N 0.523 121.812 121.223 0.111 0.000 2.042 141 L HA -0.154 4.184 4.340 -0.004 0.000 0.210 141 L C 2.148 179.089 176.870 0.118 0.000 1.076 141 L CA 1.019 55.909 54.840 0.084 0.000 0.749 141 L CB -0.509 41.593 42.059 0.072 0.000 0.893 141 L HN 0.125 nan 8.230 nan 0.000 0.432 142 L N -1.587 119.747 121.223 0.184 0.000 2.217 142 L HA -0.158 4.180 4.340 -0.004 0.000 0.211 142 L C 2.359 179.457 176.870 0.380 0.000 1.107 142 L CA 0.753 55.749 54.840 0.261 0.000 0.783 142 L CB -0.357 41.860 42.059 0.264 0.000 0.919 142 L HN 0.237 nan 8.230 nan 0.000 0.442 143 F N -0.069 119.982 119.950 0.167 0.000 2.505 143 F HA 0.114 4.639 4.527 -0.003 0.000 0.289 143 F C 1.818 177.709 175.800 0.152 0.000 1.101 143 F CA 0.717 58.824 58.000 0.177 0.000 1.446 143 F CB -0.051 38.889 39.000 -0.099 0.000 1.123 143 F HN -0.172 nan 8.300 nan 0.000 0.564 144 L N -0.774 120.262 121.223 -0.313 0.000 2.162 144 L HA 0.078 4.416 4.340 -0.004 0.000 0.205 144 L C 0.868 177.630 176.870 -0.180 0.000 1.086 144 L CA 0.864 55.433 54.840 -0.451 0.000 0.778 144 L CB -0.561 41.320 42.059 -0.297 0.000 0.928 144 L HN 0.085 nan 8.230 nan 0.000 0.446 145 S N 0.451 116.118 115.700 -0.055 0.000 2.640 145 S HA 0.451 4.919 4.470 -0.004 0.000 0.320 145 S C -2.228 172.361 174.600 -0.017 0.000 1.097 145 S CA -1.479 56.703 58.200 -0.029 0.000 1.092 145 S CB 0.966 64.144 63.200 -0.036 0.000 0.988 145 S HN -0.038 nan 8.310 nan 0.000 0.470 146 P HA 0.386 nan 4.420 nan 0.000 0.273 146 P C -2.886 174.507 177.300 0.155 0.000 1.250 146 P CA -1.449 61.669 63.100 0.030 0.000 0.793 146 P CB -0.346 31.362 31.700 0.013 0.000 1.011 147 P HA 0.017 nan 4.420 nan 0.000 0.276 147 P C 0.580 177.749 177.300 -0.219 0.000 1.244 147 P CA -0.274 62.770 63.100 -0.094 0.000 0.801 147 P CB 0.615 32.238 31.700 -0.129 0.000 1.006 148 Y N 3.666 123.495 120.300 -0.784 0.000 2.139 148 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 148 Y C 2.270 177.676 175.900 -0.824 0.000 1.179 148 Y CA 2.659 59.808 58.100 -1.585 0.000 1.161 148 Y CB -0.475 37.389 38.460 -0.994 0.000 0.970 148 Y HN 0.370 nan 8.280 nan 0.000 0.511 149 K N -0.713 119.538 120.400 -0.248 0.000 2.360 149 K HA -0.135 4.183 4.320 -0.004 0.000 0.201 149 K C 0.956 177.468 176.600 -0.146 0.000 1.046 149 K CA 1.657 57.866 56.287 -0.130 0.000 0.945 149 K CB -0.123 32.362 32.500 -0.025 0.000 0.750 149 K HN 0.284 nan 8.250 nan 0.000 0.464 150 E N 0.073 120.210 120.200 -0.105 0.000 2.481 150 E HA 0.039 4.386 4.350 -0.004 0.000 0.198 150 E C -0.498 176.160 176.600 0.098 0.000 1.027 150 E CA -0.082 56.320 56.400 0.002 0.000 0.900 150 E CB 0.037 29.752 29.700 0.025 0.000 0.993 150 E HN 0.263 nan 8.360 nan 0.000 0.482 151 W N 1.936 123.055 121.300 -0.301 0.000 2.181 151 W HA 0.159 4.817 4.660 -0.004 0.000 0.335 151 W C 0.640 177.033 176.519 -0.211 0.000 1.310 151 W CA -0.618 56.516 57.345 -0.352 0.000 1.226 151 W CB 0.041 29.114 29.460 -0.645 0.000 1.155 151 W HN -0.103 nan 8.180 nan 0.000 0.565 152 D N 0.682 121.120 120.400 0.063 0.000 2.575 152 D HA 0.198 4.836 4.640 -0.004 0.000 0.236 152 D C 0.485 176.903 176.300 0.196 0.000 1.075 152 D CA -0.430 53.623 54.000 0.087 0.000 0.860 152 D CB 1.614 42.430 40.800 0.027 0.000 1.475 152 D HN 0.131 nan 8.370 nan 0.000 0.474 153 D N 1.742 122.261 120.400 0.198 0.000 2.178 153 D HA -0.069 4.569 4.640 -0.004 0.000 0.201 153 D C 1.454 177.909 176.300 0.258 0.000 0.980 153 D CA 1.026 55.197 54.000 0.284 0.000 0.842 153 D CB 0.132 41.044 40.800 0.185 0.000 0.948 153 D HN 0.370 nan 8.370 nan 0.000 0.472 154 I N 0.175 120.834 120.570 0.148 0.000 2.429 154 I HA -0.030 4.138 4.170 -0.004 0.000 0.247 154 I C 2.118 178.275 176.117 0.066 0.000 1.099 154 I CA 0.835 62.196 61.300 0.102 0.000 1.422 154 I CB -0.253 37.784 38.000 0.061 0.000 1.112 154 I HN -0.188 nan 8.210 nan 0.000 0.430 155 K N 0.081 120.491 120.400 0.017 0.000 2.057 155 K HA -0.154 4.164 4.320 -0.004 0.000 0.206 155 K C 1.593 178.111 176.600 -0.137 0.000 1.050 155 K CA 1.216 57.460 56.287 -0.071 0.000 0.935 155 K CB 0.025 32.455 32.500 -0.117 0.000 0.715 155 K HN 0.143 nan 8.250 nan 0.000 0.439 156 Q N 0.304 120.051 119.800 -0.088 0.000 2.280 156 Q HA 0.125 4.463 4.340 -0.004 0.000 0.201 156 Q C -0.847 175.398 176.000 0.410 0.000 0.890 156 Q CA 0.251 55.992 55.803 -0.103 0.000 0.947 156 Q CB 0.517 29.026 28.738 -0.380 0.000 1.081 156 Q HN 0.093 nan 8.270 nan 0.000 0.502 157 K N -0.716 119.864 120.400 0.301 0.000 3.150 157 K HA -0.213 4.105 4.320 -0.004 0.000 0.267 157 K C -0.924 175.870 176.600 0.323 0.000 1.028 157 K CA 0.181 56.631 56.287 0.272 0.000 0.753 157 K CB -1.427 31.202 32.500 0.215 0.000 1.288 157 K HN 0.424 nan 8.250 nan 0.000 0.473 158 W N 2.017 123.424 121.300 0.179 0.000 2.322 158 W HA -0.025 4.633 4.660 -0.004 0.000 0.328 158 W C 1.165 177.654 176.519 -0.051 0.000 1.395 158 W CA 1.367 58.695 57.345 -0.029 0.000 1.267 158 W CB 0.529 29.946 29.460 -0.072 0.000 1.259 158 W HN 0.407 nan 8.180 nan 0.000 0.560 159 T N 1.668 115.786 114.554 -0.726 0.000 3.081 159 T HA 0.231 4.579 4.350 -0.004 0.000 0.250 159 T C 1.315 175.631 174.700 -0.640 0.000 1.100 159 T CA 0.723 62.493 62.100 -0.549 0.000 1.038 159 T CB 0.268 68.824 68.868 -0.519 0.000 0.962 159 T HN 0.959 nan 8.240 nan 0.000 0.516 160 G N 1.443 109.541 108.800 -1.169 0.000 2.238 160 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 160 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 160 G C 0.796 175.249 174.900 -0.745 0.000 0.996 160 G CA 0.208 44.967 45.100 -0.568 0.000 0.632 160 G HN 0.493 nan 8.290 nan 0.000 0.503 161 N N -0.305 117.588 118.700 -1.344 0.000 2.218 161 N HA 0.163 4.901 4.740 -0.004 0.000 0.224 161 N C 0.691 175.436 175.510 -1.276 0.000 1.248 161 N CA 0.985 53.257 53.050 -1.297 0.000 0.875 161 N CB 0.980 38.894 38.487 -0.954 0.000 1.165 161 N HN 0.896 nan 8.380 nan 0.000 0.485 162 R N -0.837 118.729 120.500 -1.557 0.000 2.690 162 R HA 0.281 4.619 4.340 -0.004 0.000 0.269 162 R C -1.814 174.208 176.300 -0.464 0.000 1.037 162 R CA -0.610 55.087 56.100 -0.673 0.000 0.877 162 R CB 0.362 30.397 30.300 -0.442 0.000 1.255 162 R HN -0.251 nan 8.270 nan 0.000 0.467 163 Y N 1.279 121.813 120.300 0.390 0.000 2.504 163 Y HA 0.112 4.660 4.550 -0.004 0.000 0.351 163 Y C 0.863 176.924 175.900 0.268 0.000 0.988 163 Y CA -0.189 58.176 58.100 0.442 0.000 1.239 163 Y CB 1.142 39.936 38.460 0.556 0.000 1.128 163 Y HN 0.774 nan 8.280 nan 0.000 0.525 164 D N 2.352 122.929 120.400 0.295 0.000 2.310 164 D HA -0.194 4.444 4.640 -0.004 0.000 0.212 164 D C 1.739 178.203 176.300 0.274 0.000 0.965 164 D CA 0.883 54.987 54.000 0.173 0.000 0.879 164 D CB -0.145 40.683 40.800 0.047 0.000 0.921 164 D HN 0.606 nan 8.370 nan 0.000 0.510 165 F N -0.991 119.077 119.950 0.196 0.000 2.699 165 F HA 0.131 4.656 4.527 -0.003 0.000 0.298 165 F C 1.127 177.016 175.800 0.148 0.000 1.154 165 F CA 0.420 58.486 58.000 0.110 0.000 1.457 165 F CB -0.359 38.637 39.000 -0.006 0.000 1.106 165 F HN -0.088 nan 8.300 nan 0.000 0.585 166 L N -1.043 119.990 121.223 -0.317 0.000 2.616 166 L HA 0.231 4.569 4.340 -0.004 0.000 0.229 166 L C -0.383 176.416 176.870 -0.119 0.000 1.110 166 L CA -0.197 54.455 54.840 -0.313 0.000 0.884 166 L CB -0.232 41.607 42.059 -0.368 0.000 1.115 166 L HN 0.090 nan 8.230 nan 0.000 0.481 167 Y N -0.801 119.491 120.300 -0.013 0.000 2.567 167 Y HA 0.394 4.942 4.550 -0.004 0.000 0.333 167 Y C 0.226 176.096 175.900 -0.050 0.000 1.106 167 Y CA -0.963 57.101 58.100 -0.061 0.000 1.157 167 Y CB 1.368 39.733 38.460 -0.157 0.000 1.277 167 Y HN -0.220 nan 8.280 nan 0.000 0.490 168 E N 2.304 122.553 120.200 0.083 0.000 2.400 168 E HA 0.347 4.695 4.350 -0.004 0.000 0.232 168 E C -2.349 174.249 176.600 -0.004 0.000 0.988 168 E CA -2.392 54.026 56.400 0.031 0.000 0.823 168 E CB 0.752 30.456 29.700 0.006 0.000 1.246 168 E HN 0.206 nan 8.360 nan 0.000 0.441 169 P HA -0.191 nan 4.420 nan 0.000 0.220 169 P C 0.752 178.010 177.300 -0.070 0.000 1.144 169 P CA 1.245 64.305 63.100 -0.067 0.000 0.800 169 P CB 0.181 31.842 31.700 -0.066 0.000 0.772 170 S N -2.998 112.675 115.700 -0.046 0.000 2.631 170 S HA 0.097 4.565 4.470 -0.004 0.000 0.217 170 S C 0.692 175.263 174.600 -0.049 0.000 0.958 170 S CA 0.128 58.302 58.200 -0.043 0.000 0.920 170 S CB -0.430 62.755 63.200 -0.026 0.000 0.776 170 S HN -0.093 nan 8.310 nan 0.000 0.517 171 K N 1.350 121.712 120.400 -0.063 0.000 2.471 171 K HA 0.516 4.834 4.320 -0.004 0.000 0.252 171 K C -1.279 175.251 176.600 -0.117 0.000 0.938 171 K CA -0.308 55.937 56.287 -0.070 0.000 0.796 171 K CB 2.106 34.575 32.500 -0.051 0.000 1.161 171 K HN 0.238 nan 8.250 nan 0.000 0.425 172 L N 2.645 123.795 121.223 -0.122 0.000 2.334 172 L HA 0.621 4.959 4.340 -0.004 0.000 0.276 172 L C 0.175 176.947 176.870 -0.164 0.000 1.014 172 L CA -1.259 53.475 54.840 -0.177 0.000 0.815 172 L CB 1.802 43.761 42.059 -0.166 0.000 1.268 172 L HN 0.337 nan 8.230 nan 0.000 0.428 173 V N -1.114 118.649 119.914 -0.253 0.000 3.074 173 V HA 0.594 4.712 4.120 -0.004 0.000 0.314 173 V C 0.349 176.298 176.094 -0.242 0.000 1.117 173 V CA -0.307 61.859 62.300 -0.223 0.000 1.014 173 V CB 1.858 33.425 31.823 -0.426 0.000 1.057 173 V HN 0.800 nan 8.190 nan 0.000 0.438 174 S N 0.238 115.907 115.700 -0.052 0.000 2.554 174 S HA 0.418 4.886 4.470 -0.004 0.000 0.226 174 S C -0.015 174.694 174.600 0.181 0.000 0.980 174 S CA -0.165 58.052 58.200 0.029 0.000 0.939 174 S CB -0.678 62.576 63.200 0.090 0.000 0.832 174 S HN 1.254 nan 8.310 nan 0.000 0.486 175 F N 0.381 120.381 119.950 0.083 0.000 2.611 175 F HA 0.886 5.410 4.527 -0.004 0.000 0.324 175 F C -0.697 175.294 175.800 0.319 0.000 1.061 175 F CA -1.917 56.190 58.000 0.179 0.000 0.954 175 F CB 0.740 39.761 39.000 0.034 0.000 1.301 175 F HN 0.153 nan 8.300 nan 0.000 0.482 176 Y N -0.836 119.666 120.300 0.336 0.000 2.715 176 Y HA 0.890 5.438 4.550 -0.004 0.000 0.331 176 Y C -1.247 174.823 175.900 0.284 0.000 1.197 176 Y CA -1.761 56.497 58.100 0.263 0.000 1.079 176 Y CB 1.573 40.215 38.460 0.304 0.000 1.298 176 Y HN 0.768 nan 8.280 nan 0.000 0.477 177 R N 0.209 120.744 120.500 0.058 0.000 2.869 177 R HA 0.595 4.933 4.340 -0.004 0.000 0.263 177 R C -1.242 175.078 176.300 0.034 0.000 1.066 177 R CA -1.251 54.793 56.100 -0.093 0.000 0.960 177 R CB 2.006 32.303 30.300 -0.006 0.000 1.221 177 R HN 0.762 nan 8.270 nan 0.000 0.474 178 S N 0.717 116.426 115.700 0.016 0.000 2.672 178 S HA 0.686 5.154 4.470 -0.004 0.000 0.276 178 S C -0.352 174.356 174.600 0.179 0.000 1.207 178 S CA -0.721 57.540 58.200 0.100 0.000 1.002 178 S CB 0.733 63.926 63.200 -0.010 0.000 0.998 178 S HN 0.519 nan 8.310 nan 0.000 0.542 179 M N 2.105 121.807 119.600 0.170 0.000 2.593 179 M HA 0.627 5.105 4.480 -0.004 0.000 0.290 179 M C -1.837 174.521 176.300 0.097 0.000 1.244 179 M CA -0.741 54.627 55.300 0.114 0.000 0.857 179 M CB 1.714 34.368 32.600 0.090 0.000 1.738 179 M HN 0.437 nan 8.290 nan 0.000 0.461 180 I N 3.282 123.870 120.570 0.030 0.000 2.354 180 I HA 0.380 4.548 4.170 -0.004 0.000 0.286 180 I C -0.950 175.197 176.117 0.050 0.000 1.007 180 I CA -0.627 60.766 61.300 0.155 0.000 1.167 180 I CB 1.517 39.625 38.000 0.180 0.000 1.320 180 I HN 0.646 nan 8.210 nan 0.000 0.458 181 L N 7.214 128.491 121.223 0.089 0.000 2.350 181 L HA 0.558 4.896 4.340 -0.004 0.000 0.275 181 L C -0.009 176.873 176.870 0.021 0.000 1.099 181 L CA -0.512 54.360 54.840 0.054 0.000 0.808 181 L CB 1.164 43.278 42.059 0.092 0.000 1.149 181 L HN 0.548 nan 8.230 nan 0.000 0.442 182 I N -0.990 119.574 120.570 -0.010 0.000 2.828 182 I HA 0.784 4.952 4.170 -0.004 0.000 0.302 182 I C -0.653 175.431 176.117 -0.055 0.000 1.101 182 I CA -0.346 60.919 61.300 -0.059 0.000 1.031 182 I CB 2.469 40.410 38.000 -0.098 0.000 1.231 182 I HN 0.480 nan 8.210 nan 0.000 0.427 183 T N 1.957 116.462 114.554 -0.082 0.000 2.843 183 T HA 0.857 5.205 4.350 -0.004 0.000 0.302 183 T C -0.546 174.104 174.700 -0.084 0.000 1.232 183 T CA 0.197 62.257 62.100 -0.067 0.000 1.009 183 T CB 1.710 70.551 68.868 -0.045 0.000 1.254 183 T HN 1.666 nan 8.240 nan 0.000 0.504 184 G N 1.300 110.061 108.800 -0.066 0.000 2.359 184 G HA2 0.366 4.324 3.960 -0.004 0.000 0.303 184 G HA3 0.366 4.324 3.960 -0.004 0.000 0.303 184 G C -0.219 174.652 174.900 -0.049 0.000 1.293 184 G CA 0.106 45.172 45.100 -0.057 0.000 0.964 184 G HN 1.646 nan 8.290 nan 0.000 0.531 185 S N -0.243 115.435 115.700 -0.035 0.000 2.572 185 S HA 0.442 4.910 4.470 -0.004 0.000 0.262 185 S C 1.959 176.538 174.600 -0.035 0.000 1.375 185 S CA 1.090 59.273 58.200 -0.029 0.000 0.996 185 S CB 1.089 64.280 63.200 -0.015 0.000 0.892 185 S HN 2.351 nan 8.310 nan 0.000 0.562 186 A N 1.414 124.217 122.820 -0.029 0.000 1.969 186 A HA -0.001 4.316 4.320 -0.004 0.000 0.218 186 A C 2.464 180.034 177.584 -0.024 0.000 1.169 186 A CA 1.660 53.679 52.037 -0.029 0.000 0.635 186 A CB -1.416 17.570 19.000 -0.023 0.000 0.810 186 A HN 1.281 nan 8.150 nan 0.000 0.445 187 S N -0.339 115.353 115.700 -0.013 0.000 2.406 187 S HA -0.076 4.391 4.470 -0.004 0.000 0.224 187 S C 1.643 176.243 174.600 -0.001 0.000 1.030 187 S CA 0.966 59.166 58.200 0.000 0.000 0.958 187 S CB -0.362 62.845 63.200 0.012 0.000 0.811 187 S HN 0.648 nan 8.310 nan 0.000 0.489 188 E N 1.037 121.230 120.200 -0.011 0.000 2.051 188 E HA -0.078 4.270 4.350 -0.004 0.000 0.192 188 E C 1.875 178.376 176.600 -0.166 0.000 0.991 188 E CA 1.309 57.685 56.400 -0.040 0.000 0.799 188 E CB -0.378 29.306 29.700 -0.027 0.000 0.748 188 E HN 0.395 nan 8.360 nan 0.000 0.449 189 I N 1.045 121.536 120.570 -0.131 0.000 2.264 189 I HA -0.265 3.903 4.170 -0.004 0.000 0.248 189 I C 2.250 178.302 176.117 -0.109 0.000 1.111 189 I CA 1.481 62.695 61.300 -0.143 0.000 1.382 189 I CB -0.321 37.624 38.000 -0.091 0.000 1.060 189 I HN 0.082 nan 8.210 nan 0.000 0.418 190 T N -0.086 114.433 114.554 -0.059 0.000 2.867 190 T HA -0.067 4.281 4.350 -0.004 0.000 0.268 190 T C 1.952 176.654 174.700 0.004 0.000 1.057 190 T CA 1.200 63.291 62.100 -0.015 0.000 1.136 190 T CB -0.326 68.544 68.868 0.005 0.000 0.874 190 T HN 0.438 nan 8.240 nan 0.000 0.466 191 A N 0.826 123.638 122.820 -0.013 0.000 1.970 191 A HA 0.161 4.479 4.320 -0.004 0.000 0.216 191 A C 2.209 179.786 177.584 -0.011 0.000 1.170 191 A CA 0.649 52.730 52.037 0.073 0.000 0.645 191 A CB -0.553 18.576 19.000 0.215 0.000 0.816 191 A HN 0.490 nan 8.150 nan 0.000 0.447 192 I N -0.348 120.007 120.570 -0.358 0.000 2.202 192 I HA -0.239 3.928 4.170 -0.004 0.000 0.242 192 I C 2.371 178.549 176.117 0.101 0.000 1.091 192 I CA 1.380 62.425 61.300 -0.425 0.000 1.368 192 I CB -0.229 37.408 38.000 -0.604 0.000 1.058 192 I HN 0.251 nan 8.210 nan 0.000 0.410 193 K N 0.743 121.183 120.400 0.066 0.000 2.097 193 K HA -0.217 4.101 4.320 -0.004 0.000 0.206 193 K C 2.166 178.912 176.600 0.244 0.000 1.049 193 K CA 1.185 57.570 56.287 0.165 0.000 0.933 193 K CB -0.175 32.370 32.500 0.074 0.000 0.717 193 K HN 0.211 nan 8.250 nan 0.000 0.442 194 K N 1.116 121.625 120.400 0.182 0.000 2.009 194 K HA -0.160 4.158 4.320 -0.004 0.000 0.210 194 K C 2.207 178.953 176.600 0.243 0.000 1.049 194 K CA 1.397 57.793 56.287 0.182 0.000 0.929 194 K CB -0.160 32.427 32.500 0.144 0.000 0.714 194 K HN 0.125 nan 8.250 nan 0.000 0.440 195 A N 1.594 124.611 122.820 0.328 0.000 1.940 195 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 195 A C 2.010 179.852 177.584 0.431 0.000 1.176 195 A CA 1.463 53.745 52.037 0.408 0.000 0.631 195 A CB -1.122 18.226 19.000 0.580 0.000 0.814 195 A HN 0.773 nan 8.150 nan 0.000 0.446 196 W N 1.281 122.744 121.300 0.272 0.000 2.354 196 W HA -0.168 4.490 4.660 -0.004 0.000 0.315 196 W C 1.488 178.084 176.519 0.129 0.000 1.206 196 W CA 1.817 59.224 57.345 0.103 0.000 1.290 196 W CB -0.440 29.038 29.460 0.029 0.000 1.152 196 W HN 0.417 nan 8.180 nan 0.000 0.489 197 N N 0.800 119.638 118.700 0.231 0.000 2.309 197 N HA -0.160 4.578 4.740 -0.004 0.000 0.182 197 N C 1.287 176.781 175.510 -0.027 0.000 1.018 197 N CA 1.577 54.686 53.050 0.098 0.000 0.876 197 N CB -0.522 38.065 38.487 0.167 0.000 0.972 197 N HN 0.486 nan 8.380 nan 0.000 0.434 198 E N 0.722 120.928 120.200 0.010 0.000 2.442 198 E HA 0.070 4.418 4.350 -0.004 0.000 0.195 198 E C -0.258 176.295 176.600 -0.079 0.000 1.030 198 E CA -0.005 56.389 56.400 -0.009 0.000 0.869 198 E CB 0.146 29.882 29.700 0.060 0.000 0.857 198 E HN 0.203 nan 8.360 nan 0.000 0.505 199 K N 1.178 121.462 120.400 -0.193 0.000 3.125 199 K HA -0.155 4.163 4.320 -0.004 0.000 0.268 199 K C -0.441 176.258 176.600 0.165 0.000 1.078 199 K CA 0.158 56.248 56.287 -0.328 0.000 0.775 199 K CB -1.617 30.576 32.500 -0.511 0.000 1.253 199 K HN 0.050 nan 8.250 nan 0.000 0.486 200 N N 1.112 119.993 118.700 0.302 0.000 2.589 200 N HA 0.049 4.787 4.740 -0.004 0.000 0.232 200 N C 0.659 176.369 175.510 0.333 0.000 1.015 200 N CA -0.633 52.589 53.050 0.286 0.000 0.931 200 N CB 0.356 38.956 38.487 0.187 0.000 1.150 200 N HN 0.444 nan 8.380 nan 0.000 0.512 201 W N 4.748 126.043 121.300 -0.009 0.000 2.355 201 W HA -0.157 4.501 4.660 -0.003 0.000 0.309 201 W C 1.082 177.528 176.519 -0.123 0.000 1.206 201 W CA 0.796 57.857 57.345 -0.473 0.000 1.284 201 W CB -0.099 29.032 29.460 -0.549 0.000 1.145 201 W HN 0.536 nan 8.180 nan 0.000 0.502 202 N N 0.748 119.261 118.700 -0.312 0.000 2.166 202 N HA -0.257 4.480 4.740 -0.004 0.000 0.186 202 N C 1.822 177.131 175.510 -0.335 0.000 1.019 202 N CA 1.772 54.575 53.050 -0.412 0.000 0.856 202 N CB -0.296 38.117 38.487 -0.123 0.000 0.993 202 N HN 0.266 nan 8.380 nan 0.000 0.426 203 Q N -0.102 119.612 119.800 -0.144 0.000 2.084 203 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 203 Q C 1.803 177.778 176.000 -0.042 0.000 0.978 203 Q CA 1.371 57.125 55.803 -0.083 0.000 0.844 203 Q CB -0.382 28.400 28.738 0.073 0.000 0.898 203 Q HN 0.372 nan 8.270 nan 0.000 0.426 204 F N 0.595 120.474 119.950 -0.118 0.000 2.084 204 F HA -0.165 4.360 4.527 -0.004 0.000 0.296 204 F C 1.996 177.681 175.800 -0.192 0.000 1.111 204 F CA 1.883 59.906 58.000 0.038 0.000 1.224 204 F CB -0.390 38.677 39.000 0.111 0.000 0.991 204 F HN 0.273 nan 8.300 nan 0.000 0.471 205 M N -0.333 118.859 119.600 -0.681 0.000 2.374 205 M HA -0.093 4.385 4.480 -0.004 0.000 0.264 205 M C 1.680 177.612 176.300 -0.614 0.000 1.067 205 M CA 1.723 56.518 55.300 -0.843 0.000 1.103 205 M CB -0.842 31.044 32.600 -1.190 0.000 1.402 205 M HN -0.051 nan 8.290 nan 0.000 0.444 206 K N 0.071 120.149 120.400 -0.537 0.000 2.442 206 K HA -0.026 4.292 4.320 -0.004 0.000 0.198 206 K C 0.967 177.242 176.600 -0.542 0.000 1.044 206 K CA 0.970 56.953 56.287 -0.508 0.000 0.948 206 K CB -0.252 31.945 32.500 -0.505 0.000 0.762 206 K HN 0.379 nan 8.250 nan 0.000 0.472 207 F N 0.497 120.226 119.950 -0.369 0.000 2.710 207 F HA 0.114 4.639 4.527 -0.004 0.000 0.298 207 F C 1.080 176.684 175.800 -0.326 0.000 1.137 207 F CA 0.501 58.310 58.000 -0.317 0.000 1.444 207 F CB 0.291 39.089 39.000 -0.337 0.000 1.111 207 F HN 0.015 nan 8.300 nan 0.000 0.580 208 G N 1.353 109.986 108.800 -0.278 0.000 3.338 208 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.686 208 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.686 208 G C -0.978 173.729 174.900 -0.322 0.000 1.053 208 G CA -0.974 43.940 45.100 -0.310 0.000 0.852 208 G HN 0.117 nan 8.290 nan 0.000 0.545 209 I N 1.928 122.259 120.570 -0.397 0.000 2.436 209 I HA 0.620 4.788 4.170 -0.004 0.000 0.289 209 I C 0.895 176.926 176.117 -0.144 0.000 1.010 209 I CA -0.676 60.449 61.300 -0.292 0.000 1.098 209 I CB 2.240 40.128 38.000 -0.186 0.000 1.266 209 I HN 0.772 nan 8.210 nan 0.000 0.434 210 G N 4.250 112.891 108.800 -0.264 0.000 2.368 210 G HA2 0.629 4.587 3.960 -0.004 0.000 0.320 210 G HA3 0.629 4.587 3.960 -0.004 0.000 0.320 210 G C -0.939 173.818 174.900 -0.239 0.000 1.158 210 G CA -0.159 44.822 45.100 -0.197 0.000 0.912 210 G HN 0.819 nan 8.290 nan 0.000 0.456 211 H N -0.029 119.038 119.070 -0.004 0.000 3.043 211 H HA 0.858 5.412 4.556 -0.004 0.000 0.302 211 H C 0.501 175.998 175.328 0.282 0.000 1.506 211 H CA -0.612 55.568 56.048 0.220 0.000 1.282 211 H CB 1.281 31.305 29.762 0.438 0.000 1.914 211 H HN 0.704 nan 8.280 nan 0.000 0.625 212 G N -1.055 108.093 108.800 0.579 0.000 3.212 212 G HA2 0.362 4.319 3.960 -0.004 0.000 0.188 212 G HA3 0.362 4.319 3.960 -0.004 0.000 0.188 212 G C -0.988 174.186 174.900 0.456 0.000 1.254 212 G CA -1.186 44.145 45.100 0.385 0.000 0.957 212 G HN 0.663 nan 8.290 nan 0.000 0.596 213 Q N -0.186 119.767 119.800 0.256 0.000 2.421 213 Q HA 0.213 4.551 4.340 -0.004 0.000 0.255 213 Q C 1.638 177.614 176.000 -0.040 0.000 1.013 213 Q CA 0.522 56.398 55.803 0.121 0.000 0.895 213 Q CB 0.898 29.688 28.738 0.087 0.000 1.271 213 Q HN 0.678 nan 8.270 nan 0.000 0.460 214 T N -1.887 112.451 114.554 -0.359 0.000 3.007 214 T HA -0.126 4.222 4.350 -0.004 0.000 0.270 214 T C 0.874 175.320 174.700 -0.424 0.000 1.107 214 T CA 1.263 62.765 62.100 -0.996 0.000 1.118 214 T CB -0.158 68.223 68.868 -0.812 0.000 0.889 214 T HN 0.683 nan 8.240 nan 0.000 0.506 215 N N 0.575 119.212 118.700 -0.106 0.000 2.235 215 N HA 0.145 4.883 4.740 -0.004 0.000 0.209 215 N C -0.023 175.588 175.510 0.167 0.000 1.122 215 N CA -0.300 52.790 53.050 0.067 0.000 0.845 215 N CB 0.182 38.734 38.487 0.108 0.000 1.004 215 N HN 0.298 nan 8.380 nan 0.000 0.499 216 S N -0.386 115.423 115.700 0.181 0.000 2.489 216 S HA 0.595 5.063 4.470 -0.004 0.000 0.277 216 S C 1.196 175.961 174.600 0.274 0.000 1.230 216 S CA -0.177 58.162 58.200 0.232 0.000 1.053 216 S CB 0.836 64.190 63.200 0.257 0.000 0.955 216 S HN 0.401 nan 8.310 nan 0.000 0.488 217 A N 4.555 127.529 122.820 0.256 0.000 1.845 217 A HA -0.060 4.258 4.320 -0.004 0.000 0.215 217 A C 2.421 180.118 177.584 0.188 0.000 1.195 217 A CA 2.073 54.260 52.037 0.249 0.000 0.616 217 A CB -1.407 17.757 19.000 0.273 0.000 0.832 217 A HN 1.193 nan 8.150 nan 0.000 0.443 218 S N -0.617 115.223 115.700 0.234 0.000 2.406 218 S HA -0.060 4.408 4.470 -0.004 0.000 0.228 218 S C 1.706 176.426 174.600 0.200 0.000 1.020 218 S CA 1.101 59.427 58.200 0.210 0.000 0.965 218 S CB -0.270 63.119 63.200 0.316 0.000 0.798 218 S HN 0.564 nan 8.310 nan 0.000 0.488 219 R N -1.210 119.463 120.500 0.288 0.000 2.393 219 R HA 0.455 4.793 4.340 -0.004 0.000 0.244 219 R C 0.437 177.082 176.300 0.575 0.000 0.920 219 R CA 0.089 56.446 56.100 0.428 0.000 1.076 219 R CB 0.182 30.716 30.300 0.389 0.000 1.119 219 R HN 0.528 nan 8.270 nan 0.000 0.524 220 F N -0.915 119.143 119.950 0.180 0.000 1.781 220 F HA 0.114 4.639 4.527 -0.003 0.000 0.267 220 F C 1.275 177.062 175.800 -0.022 0.000 1.142 220 F CA -0.041 58.048 58.000 0.148 0.000 1.284 220 F CB 0.589 39.706 39.000 0.195 0.000 1.728 220 F HN -0.210 nan 8.300 nan 0.000 0.437 221 E N 1.135 121.515 120.200 0.300 0.000 2.046 221 E HA -0.099 4.249 4.350 -0.004 0.000 0.190 221 E C 2.028 178.555 176.600 -0.122 0.000 0.982 221 E CA 1.656 58.159 56.400 0.172 0.000 0.800 221 E CB -0.025 29.851 29.700 0.293 0.000 0.756 221 E HN 0.412 nan 8.360 nan 0.000 0.449 222 L N 0.762 121.886 121.223 -0.164 0.000 2.056 222 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 222 L C -0.615 175.995 176.870 -0.433 0.000 1.078 222 L CA 1.104 55.769 54.840 -0.292 0.000 0.749 222 L CB -1.253 40.681 42.059 -0.209 0.000 0.901 222 L HN 0.087 nan 8.230 nan 0.000 0.433 223 P HA -0.176 nan 4.420 nan 0.000 0.215 223 P C 1.022 177.619 177.300 -1.171 0.000 1.153 223 P CA 1.403 63.854 63.100 -1.082 0.000 0.853 223 P CB 0.031 30.649 31.700 -1.803 0.000 0.788 224 D N -0.513 119.464 120.400 -0.705 0.000 2.116 224 D HA -0.170 4.468 4.640 -0.004 0.000 0.193 224 D C 1.832 177.993 176.300 -0.231 0.000 0.998 224 D CA 1.336 55.142 54.000 -0.324 0.000 0.836 224 D CB -0.763 39.953 40.800 -0.141 0.000 0.951 224 D HN 0.054 nan 8.370 nan 0.000 0.449 225 L N -0.274 120.783 121.223 -0.276 0.000 2.093 225 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 225 L C 2.523 179.242 176.870 -0.252 0.000 1.085 225 L CA 0.406 55.111 54.840 -0.224 0.000 0.755 225 L CB -0.404 41.472 42.059 -0.305 0.000 0.904 225 L HN 0.147 nan 8.230 nan 0.000 0.435 226 L N -0.757 120.260 121.223 -0.344 0.000 2.046 226 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 226 L C 2.321 179.092 176.870 -0.166 0.000 1.077 226 L CA 1.857 56.530 54.840 -0.278 0.000 0.747 226 L CB -0.519 41.389 42.059 -0.252 0.000 0.896 226 L HN 0.009 nan 8.230 nan 0.000 0.432 227 F N 0.258 120.063 119.950 -0.242 0.000 2.146 227 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 227 F C 2.631 178.088 175.800 -0.571 0.000 1.096 227 F CA 1.148 58.913 58.000 -0.392 0.000 1.275 227 F CB -1.142 37.307 39.000 -0.919 0.000 1.008 227 F HN 0.101 nan 8.300 nan 0.000 0.480 228 R N 0.400 120.754 120.500 -0.243 0.000 2.105 228 R HA -0.161 4.177 4.340 -0.004 0.000 0.239 228 R C 2.060 178.298 176.300 -0.104 0.000 1.135 228 R CA 1.385 57.477 56.100 -0.013 0.000 0.967 228 R CB -0.361 29.996 30.300 0.094 0.000 0.861 228 R HN 0.294 nan 8.270 nan 0.000 0.442 229 K N -0.992 119.274 120.400 -0.223 0.000 2.167 229 K HA -0.131 4.187 4.320 -0.004 0.000 0.203 229 K C 1.847 178.170 176.600 -0.463 0.000 1.052 229 K CA 1.133 57.209 56.287 -0.351 0.000 0.956 229 K CB -0.041 32.135 32.500 -0.540 0.000 0.735 229 K HN 0.246 nan 8.250 nan 0.000 0.451 230 H N -0.890 117.816 119.070 -0.607 0.000 2.451 230 H HA 0.083 4.636 4.556 -0.004 0.000 0.294 230 H C 1.204 176.148 175.328 -0.641 0.000 1.028 230 H CA 1.137 56.758 56.048 -0.711 0.000 1.349 230 H CB 0.238 29.438 29.762 -0.938 0.000 1.444 230 H HN 0.001 nan 8.280 nan 0.000 0.538 231 F N 0.227 119.911 119.950 -0.443 0.000 2.656 231 F HA 0.458 4.983 4.527 -0.004 0.000 0.291 231 F C 1.625 177.297 175.800 -0.213 0.000 1.122 231 F CA 0.770 58.536 58.000 -0.390 0.000 1.427 231 F CB -0.028 38.786 39.000 -0.310 0.000 1.125 231 F HN 0.420 nan 8.300 nan 0.000 0.583 232 A N 0.443 123.265 122.820 0.003 0.000 5.939 232 A HA -0.352 3.966 4.320 -0.004 0.000 0.250 232 A C 1.566 179.189 177.584 0.066 0.000 2.234 232 A CA 0.990 53.034 52.037 0.012 0.000 0.707 232 A CB -1.565 17.420 19.000 -0.024 0.000 1.007 232 A HN 0.271 nan 8.150 nan 0.000 0.351 233 K N -0.422 120.003 120.400 0.043 0.000 2.032 233 K HA -0.254 4.064 4.320 -0.004 0.000 0.218 233 K C 1.666 178.297 176.600 0.052 0.000 1.054 233 K CA 1.836 58.146 56.287 0.039 0.000 0.941 233 K CB -0.320 32.198 32.500 0.029 0.000 0.720 233 K HN 0.652 nan 8.250 nan 0.000 0.449 234 N N 0.564 119.314 118.700 0.083 0.000 2.586 234 N HA -0.177 4.561 4.740 -0.004 0.000 0.191 234 N C -0.541 175.008 175.510 0.065 0.000 1.085 234 N CA 0.611 53.727 53.050 0.110 0.000 0.921 234 N CB -0.143 38.448 38.487 0.174 0.000 0.954 234 N HN 0.153 nan 8.380 nan 0.000 0.448 235 Y N 1.740 121.934 120.300 -0.176 0.000 2.383 235 Y HA 0.350 4.898 4.550 -0.003 0.000 0.344 235 Y C -1.546 174.176 175.900 -0.296 0.000 0.986 235 Y CA -2.476 55.352 58.100 -0.452 0.000 1.175 235 Y CB 1.338 39.558 38.460 -0.399 0.000 1.152 235 Y HN 0.029 nan 8.280 nan 0.000 0.511 236 P HA 0.244 nan 4.420 nan 0.000 0.251 236 P C -0.118 176.780 177.300 -0.670 0.000 1.223 236 P CA 0.908 63.694 63.100 -0.523 0.000 0.796 236 P CB 0.469 31.995 31.700 -0.289 0.000 1.068 237 G N 0.496 108.479 108.800 -1.362 0.000 2.697 237 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.686 237 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.686 237 G C -0.123 174.449 174.900 -0.548 0.000 1.179 237 G CA -0.340 44.260 45.100 -0.834 0.000 0.765 237 G HN 0.201 nan 8.290 nan 0.000 0.649 238 L N 0.994 122.105 121.223 -0.187 0.000 2.027 238 L HA 0.046 4.384 4.340 -0.004 0.000 0.206 238 L C 2.820 179.621 176.870 -0.116 0.000 1.074 238 L CA 3.161 57.961 54.840 -0.068 0.000 0.745 238 L CB -0.629 41.323 42.059 -0.179 0.000 0.898 238 L HN 0.852 nan 8.230 nan 0.000 0.433 239 Q N -0.132 119.694 119.800 0.042 0.000 2.096 239 Q HA -0.207 4.131 4.340 -0.004 0.000 0.204 239 Q C 2.000 177.965 176.000 -0.060 0.000 0.982 239 Q CA 2.010 57.862 55.803 0.082 0.000 0.850 239 Q CB -0.391 28.436 28.738 0.149 0.000 0.901 239 Q HN 0.556 nan 8.270 nan 0.000 0.422 240 N N -0.212 118.434 118.700 -0.089 0.000 2.223 240 N HA -0.098 4.640 4.740 -0.004 0.000 0.185 240 N C 1.396 176.852 175.510 -0.090 0.000 1.016 240 N CA 1.286 54.281 53.050 -0.093 0.000 0.863 240 N CB -0.401 38.016 38.487 -0.118 0.000 0.983 240 N HN 0.394 nan 8.380 nan 0.000 0.429 241 A N 1.110 123.860 122.820 -0.117 0.000 1.898 241 A HA -0.014 4.304 4.320 -0.004 0.000 0.216 241 A C 2.322 179.758 177.584 -0.246 0.000 1.181 241 A CA 0.727 52.758 52.037 -0.009 0.000 0.620 241 A CB -0.525 18.640 19.000 0.275 0.000 0.819 241 A HN 0.171 nan 8.150 nan 0.000 0.442 242 I N 0.177 120.409 120.570 -0.564 0.000 2.179 242 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 242 I C 2.095 178.114 176.117 -0.165 0.000 1.088 242 I CA 1.218 62.138 61.300 -0.633 0.000 1.357 242 I CB -0.486 37.224 38.000 -0.485 0.000 1.051 242 I HN 0.288 nan 8.210 nan 0.000 0.409 243 N N 0.332 118.975 118.700 -0.096 0.000 2.104 243 N HA -0.205 4.533 4.740 -0.004 0.000 0.190 243 N C 1.981 177.495 175.510 0.007 0.000 1.024 243 N CA 1.797 54.834 53.050 -0.023 0.000 0.853 243 N CB -0.554 37.920 38.487 -0.020 0.000 1.008 243 N HN 0.251 nan 8.380 nan 0.000 0.424 244 S N -0.480 115.226 115.700 0.009 0.000 2.453 244 S HA -0.101 4.367 4.470 -0.004 0.000 0.231 244 S C 0.088 174.738 174.600 0.084 0.000 1.005 244 S CA 0.748 58.976 58.200 0.045 0.000 0.949 244 S CB 0.079 63.312 63.200 0.055 0.000 0.774 244 S HN 0.219 nan 8.310 nan 0.000 0.510 245 D N -0.251 120.226 120.400 0.128 0.000 2.934 245 D HA 0.280 4.918 4.640 -0.004 0.000 0.249 245 D C -2.177 174.292 176.300 0.281 0.000 1.293 245 D CA -1.357 52.754 54.000 0.185 0.000 0.812 245 D CB 1.307 42.235 40.800 0.213 0.000 1.439 245 D HN 0.066 nan 8.370 nan 0.000 0.555 246 P HA -0.094 nan 4.420 nan 0.000 0.219 246 P C 0.631 178.078 177.300 0.245 0.000 1.146 246 P CA 0.870 64.100 63.100 0.218 0.000 0.808 246 P CB 0.608 32.383 31.700 0.126 0.000 0.779 247 D N -0.318 120.180 120.400 0.163 0.000 2.269 247 D HA -0.072 4.566 4.640 -0.004 0.000 0.208 247 D C 1.616 177.949 176.300 0.055 0.000 0.963 247 D CA 0.904 54.959 54.000 0.092 0.000 0.864 247 D CB -0.276 40.548 40.800 0.041 0.000 0.936 247 D HN 0.116 nan 8.370 nan 0.000 0.505 248 K N -0.219 120.221 120.400 0.065 0.000 2.444 248 K HA 0.134 4.452 4.320 -0.004 0.000 0.193 248 K C -0.269 176.023 176.600 -0.515 0.000 1.024 248 K CA 0.037 56.188 56.287 -0.228 0.000 1.077 248 K CB 0.194 32.490 32.500 -0.341 0.000 0.833 248 K HN 0.176 nan 8.250 nan 0.000 0.517 249 F N -0.259 119.736 119.950 0.075 0.000 2.599 249 F HA 0.587 5.113 4.527 -0.003 0.000 0.311 249 F C -0.092 175.792 175.800 0.140 0.000 1.076 249 F CA -1.235 56.859 58.000 0.157 0.000 0.937 249 F CB 1.989 41.147 39.000 0.263 0.000 1.282 249 F HN -0.224 nan 8.300 nan 0.000 0.460 250 A N 0.526 123.496 122.820 0.249 0.000 2.610 250 A HA 0.708 5.026 4.320 -0.004 0.000 0.291 250 A C -1.939 175.453 177.584 -0.320 0.000 1.086 250 A CA -0.775 51.278 52.037 0.026 0.000 0.677 250 A CB 1.128 20.126 19.000 -0.003 0.000 1.278 250 A HN 0.470 nan 8.150 nan 0.000 0.414 251 V N 1.332 121.062 119.914 -0.306 0.000 2.427 251 V HA 0.466 4.584 4.120 -0.004 0.000 0.268 251 V C -0.392 175.603 176.094 -0.164 0.000 1.046 251 V CA 0.097 62.196 62.300 -0.336 0.000 0.970 251 V CB 0.591 32.322 31.823 -0.153 0.000 1.001 251 V HN 0.666 nan 8.190 nan 0.000 0.476 252 V N 5.859 125.684 119.914 -0.148 0.000 2.808 252 V HA 0.495 4.613 4.120 -0.004 0.000 0.308 252 V C -0.067 175.991 176.094 -0.060 0.000 1.099 252 V CA -1.088 61.157 62.300 -0.091 0.000 0.920 252 V CB 2.301 34.064 31.823 -0.100 0.000 1.014 252 V HN 0.775 nan 8.190 nan 0.000 0.425 253 R N 1.893 122.356 120.500 -0.062 0.000 2.441 253 R HA 0.393 4.731 4.340 -0.004 0.000 0.284 253 R C 1.504 177.735 176.300 -0.114 0.000 1.070 253 R CA 0.205 56.264 56.100 -0.068 0.000 1.047 253 R CB 1.040 31.281 30.300 -0.099 0.000 1.016 253 R HN 0.981 nan 8.270 nan 0.000 0.477 254 G N 2.529 111.276 108.800 -0.088 0.000 2.469 254 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.220 254 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.220 254 G C 1.290 175.964 174.900 -0.376 0.000 1.136 254 G CA 0.775 45.814 45.100 -0.102 0.000 0.759 254 G HN 0.680 nan 8.290 nan 0.000 0.562 255 R N 0.301 120.408 120.500 -0.656 0.000 2.285 255 R HA 0.132 4.470 4.340 -0.004 0.000 0.213 255 R C 1.291 177.227 176.300 -0.606 0.000 1.068 255 R CA 1.324 56.640 56.100 -1.307 0.000 1.004 255 R CB -0.143 29.345 30.300 -1.353 0.000 0.873 255 R HN 0.348 nan 8.270 nan 0.000 0.467 256 E N 0.951 120.965 120.200 -0.310 0.000 2.558 256 E HA 0.190 4.538 4.350 -0.004 0.000 0.205 256 E C -0.066 176.473 176.600 -0.103 0.000 1.006 256 E CA -0.439 55.892 56.400 -0.116 0.000 0.961 256 E CB 0.479 30.145 29.700 -0.057 0.000 1.044 256 E HN 0.297 nan 8.360 nan 0.000 0.465 257 I N 0.077 120.567 120.570 -0.133 0.000 2.813 257 I HA -0.003 4.165 4.170 -0.004 0.000 0.287 257 I C 1.251 177.331 176.117 -0.061 0.000 1.196 257 I CA 1.316 62.566 61.300 -0.083 0.000 1.421 257 I CB 0.432 38.397 38.000 -0.059 0.000 1.365 257 I HN 0.394 nan 8.210 nan 0.000 0.591 258 G N 5.795 114.564 108.800 -0.053 0.000 2.299 258 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.237 258 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.237 258 G C 0.833 175.709 174.900 -0.040 0.000 1.027 258 G CA 0.547 45.621 45.100 -0.043 0.000 0.619 258 G HN 0.682 nan 8.290 nan 0.000 0.513 259 I N 1.055 121.601 120.570 -0.040 0.000 2.252 259 I HA 0.051 4.219 4.170 -0.004 0.000 0.245 259 I C 1.007 177.104 176.117 -0.033 0.000 1.102 259 I CA 1.226 62.506 61.300 -0.033 0.000 1.385 259 I CB -0.019 37.964 38.000 -0.028 0.000 1.064 259 I HN 0.257 nan 8.210 nan 0.000 0.414 260 N N 1.873 120.550 118.700 -0.039 0.000 2.500 260 N HA 0.092 4.830 4.740 -0.004 0.000 0.236 260 N C -0.397 175.088 175.510 -0.041 0.000 1.022 260 N CA -0.030 52.997 53.050 -0.038 0.000 0.935 260 N CB 0.613 39.075 38.487 -0.043 0.000 1.147 260 N HN 0.114 nan 8.380 nan 0.000 0.512 261 K N 1.931 122.310 120.400 -0.035 0.000 2.185 261 K HA 0.036 4.354 4.320 -0.004 0.000 0.245 261 K C 0.712 177.288 176.600 -0.041 0.000 1.035 261 K CA 0.106 56.372 56.287 -0.035 0.000 0.847 261 K CB 0.351 32.834 32.500 -0.028 0.000 1.056 261 K HN 0.574 nan 8.250 nan 0.000 0.518 262 N N -1.630 117.045 118.700 -0.041 0.000 2.951 262 N HA -0.245 4.493 4.740 -0.004 0.000 0.218 262 N C -0.941 174.522 175.510 -0.078 0.000 0.858 262 N CA 1.729 54.745 53.050 -0.056 0.000 1.050 262 N CB -0.993 37.463 38.487 -0.052 0.000 1.012 262 N HN 0.389 nan 8.380 nan 0.000 0.611 263 I N 1.202 121.727 120.570 -0.076 0.000 2.466 263 I HA 0.192 4.360 4.170 -0.004 0.000 0.279 263 I C 0.719 176.779 176.117 -0.096 0.000 1.033 263 I CA -0.157 61.081 61.300 -0.104 0.000 1.123 263 I CB 1.581 39.518 38.000 -0.105 0.000 1.237 263 I HN -0.083 nan 8.210 nan 0.000 0.460 264 K N 5.673 126.012 120.400 -0.101 0.000 2.374 264 K HA 0.463 4.781 4.320 -0.004 0.000 0.202 264 K C -0.024 176.493 176.600 -0.139 0.000 1.040 264 K CA 0.206 56.431 56.287 -0.102 0.000 1.085 264 K CB 0.866 33.316 32.500 -0.083 0.000 0.873 264 K HN 0.414 nan 8.250 nan 0.000 0.539 265 I N 1.593 122.065 120.570 -0.165 0.000 2.466 265 I HA 0.287 4.455 4.170 -0.004 0.000 0.289 265 I C -0.906 175.108 176.117 -0.171 0.000 1.026 265 I CA -1.160 60.049 61.300 -0.151 0.000 1.078 265 I CB 2.160 40.029 38.000 -0.218 0.000 1.249 265 I HN -0.311 nan 8.210 nan 0.000 0.429 266 V N 5.773 125.630 119.914 -0.095 0.000 2.760 266 V HA 0.458 4.576 4.120 -0.004 0.000 0.309 266 V C -0.672 175.470 176.094 0.080 0.000 1.077 266 V CA -0.680 61.539 62.300 -0.134 0.000 0.910 266 V CB 2.113 33.894 31.823 -0.070 0.000 1.008 266 V HN 0.319 nan 8.190 nan 0.000 0.424 267 F N 2.348 122.380 119.950 0.138 0.000 2.379 267 F HA 0.788 5.312 4.527 -0.004 0.000 0.332 267 F C 0.363 176.232 175.800 0.115 0.000 1.096 267 F CA -0.791 57.290 58.000 0.134 0.000 1.105 267 F CB 1.012 40.115 39.000 0.171 0.000 1.189 267 F HN 0.518 nan 8.300 nan 0.000 0.515 268 D N -0.338 120.248 120.400 0.310 0.000 2.639 268 D HA 0.146 4.784 4.640 -0.004 0.000 0.271 268 D C -1.525 174.911 176.300 0.228 0.000 1.254 268 D CA -0.568 53.567 54.000 0.225 0.000 0.810 268 D CB 1.937 42.825 40.800 0.146 0.000 1.351 268 D HN 0.312 nan 8.370 nan 0.000 0.427 269 D N 0.586 121.148 120.400 0.269 0.000 2.493 269 D HA 0.315 4.953 4.640 -0.004 0.000 0.240 269 D C -0.001 176.452 176.300 0.255 0.000 1.142 269 D CA 0.289 54.513 54.000 0.373 0.000 0.872 269 D CB 0.712 41.846 40.800 0.558 0.000 1.173 269 D HN 0.415 nan 8.370 nan 0.000 0.467 270 A N 3.654 126.639 122.820 0.274 0.000 2.567 270 A HA -0.048 4.269 4.320 -0.004 0.000 0.240 270 A C 0.773 178.236 177.584 -0.202 0.000 1.053 270 A CA -0.159 51.949 52.037 0.118 0.000 0.755 270 A CB -0.072 18.984 19.000 0.094 0.000 0.978 270 A HN 0.682 nan 8.150 nan 0.000 0.507 271 N N 0.961 119.301 118.700 -0.601 0.000 2.740 271 N HA -0.206 4.532 4.740 -0.004 0.000 0.248 271 N C 1.111 175.647 175.510 -1.623 0.000 1.062 271 N CA 1.300 53.462 53.050 -1.481 0.000 0.704 271 N CB -1.909 35.636 38.487 -1.571 0.000 0.968 271 N HN 1.071 nan 8.380 nan 0.000 0.547 272 S N -0.726 114.160 115.700 -1.357 0.000 2.419 272 S HA -0.196 4.272 4.470 -0.004 0.000 0.233 272 S C 1.713 175.468 174.600 -1.407 0.000 1.016 272 S CA 1.216 58.437 58.200 -1.632 0.000 0.974 272 S CB -0.742 62.096 63.200 -0.602 0.000 0.786 272 S HN 0.474 nan 8.310 nan 0.000 0.492 273 F N 2.384 121.784 119.950 -0.916 0.000 2.307 273 F HA 0.091 4.616 4.527 -0.003 0.000 0.301 273 F C 2.158 177.981 175.800 0.037 0.000 1.076 273 F CA 0.505 58.024 58.000 -0.801 0.000 1.383 273 F CB -1.542 36.712 39.000 -1.242 0.000 1.055 273 F HN 0.111 nan 8.300 nan 0.000 0.526 274 S N -0.078 115.600 115.700 -0.038 0.000 2.399 274 S HA -0.170 4.298 4.470 -0.004 0.000 0.231 274 S C 1.068 176.113 174.600 0.742 0.000 1.022 274 S CA 1.513 60.042 58.200 0.548 0.000 0.983 274 S CB -0.714 62.778 63.200 0.486 0.000 0.803 274 S HN 0.855 nan 8.310 nan 0.000 0.480 275 W N 0.733 122.357 121.300 0.539 0.000 2.846 275 W HA 0.506 5.164 4.660 -0.003 0.000 0.391 275 W C -0.747 176.198 176.519 0.710 0.000 1.011 275 W CA -0.577 57.094 57.345 0.543 0.000 1.832 275 W CB -0.782 28.890 29.460 0.353 0.000 1.151 275 W HN -0.250 nan 8.180 nan 0.000 0.582 276 T N 2.622 117.475 114.554 0.498 0.000 2.853 276 T HA 0.155 4.502 4.350 -0.004 0.000 0.317 276 T C -0.390 174.677 174.700 0.611 0.000 1.059 276 T CA -0.321 62.055 62.100 0.460 0.000 0.954 276 T CB 1.051 70.077 68.868 0.263 0.000 0.994 276 T HN 0.135 nan 8.240 nan 0.000 0.479 277 Q N 3.318 123.305 119.800 0.311 0.000 2.286 277 Q HA 0.092 4.430 4.340 -0.004 0.000 0.267 277 Q C 0.112 176.258 176.000 0.243 0.000 1.028 277 Q CA -0.400 55.311 55.803 -0.153 0.000 0.901 277 Q CB 0.365 28.670 28.738 -0.722 0.000 1.183 277 Q HN 0.481 nan 8.270 nan 0.000 0.392 278 N N 4.638 123.501 118.700 0.271 0.000 2.420 278 N HA 0.175 4.913 4.740 -0.004 0.000 0.262 278 N C -1.517 174.005 175.510 0.019 0.000 1.144 278 N CA 0.188 53.294 53.050 0.094 0.000 0.952 278 N CB 0.275 38.495 38.487 -0.446 0.000 1.081 278 N HN 0.506 nan 8.380 nan 0.000 0.480 279 I N 3.624 124.213 120.570 0.033 0.000 2.468 279 I HA 0.188 4.355 4.170 -0.004 0.000 0.284 279 I C 0.477 176.576 176.117 -0.030 0.000 1.038 279 I CA -0.905 60.389 61.300 -0.010 0.000 1.083 279 I CB 1.324 39.326 38.000 0.003 0.000 1.223 279 I HN 0.528 nan 8.210 nan 0.000 0.443 285 P HA 0.129 nan 4.420 nan 0.000 0.269 285 P C -0.776 176.443 177.300 -0.136 0.000 1.211 285 P CA 0.062 63.078 63.100 -0.141 0.000 0.781 285 P CB 0.138 31.843 31.700 0.009 0.000 0.877 286 F N -0.524 119.488 119.950 0.104 0.000 2.370 286 F HA 0.198 4.723 4.527 -0.003 0.000 0.319 286 F C 0.894 176.577 175.800 -0.196 0.000 1.129 286 F CA -0.341 57.575 58.000 -0.141 0.000 1.109 286 F CB -0.443 38.434 39.000 -0.203 0.000 1.262 286 F HN 0.328 nan 8.300 nan 0.000 0.534 287 Y N -0.898 119.358 120.300 -0.074 0.000 3.305 287 Y HA -0.234 4.314 4.550 -0.004 0.000 0.212 287 Y C 0.028 175.867 175.900 -0.102 0.000 1.248 287 Y CA 0.562 58.559 58.100 -0.172 0.000 1.359 287 Y CB -2.498 35.710 38.460 -0.421 0.000 1.407 287 Y HN 0.448 nan 8.280 nan 0.000 0.572 288 T N 0.418 114.991 114.554 0.032 0.000 3.050 288 T HA 0.399 4.747 4.350 -0.004 0.000 0.310 288 T C -2.391 172.301 174.700 -0.014 0.000 0.978 288 T CA -1.355 60.752 62.100 0.012 0.000 1.013 288 T CB 2.047 70.929 68.868 0.023 0.000 1.000 288 T HN -0.226 nan 8.240 nan 0.000 0.447 289 P HA 0.283 nan 4.420 nan 0.000 0.271 289 P C 0.505 177.787 177.300 -0.031 0.000 1.233 289 P CA -0.508 62.574 63.100 -0.030 0.000 0.789 289 P CB 0.420 32.099 31.700 -0.034 0.000 0.951 290 I N -2.407 118.145 120.570 -0.031 0.000 3.838 290 I HA 0.376 4.544 4.170 -0.004 0.000 0.320 290 I C -0.089 176.011 176.117 -0.028 0.000 1.429 290 I CA 0.210 61.492 61.300 -0.030 0.000 1.223 290 I CB -0.566 37.417 38.000 -0.029 0.000 1.147 290 I HN 0.027 nan 8.210 nan 0.000 0.410 291 D N 1.069 121.451 120.400 -0.030 0.000 2.738 291 D HA 0.289 4.927 4.640 -0.004 0.000 0.218 291 D C -2.210 174.071 176.300 -0.032 0.000 1.345 291 D CA -1.644 52.339 54.000 -0.029 0.000 0.943 291 D CB 2.538 43.322 40.800 -0.027 0.000 1.514 291 D HN -0.236 nan 8.370 nan 0.000 0.585 292 P HA -0.040 nan 4.420 nan 0.000 0.221 292 P C 0.461 177.739 177.300 -0.038 0.000 1.145 292 P CA 1.048 64.127 63.100 -0.036 0.000 0.795 292 P CB 0.260 31.940 31.700 -0.032 0.000 0.775 293 N N -1.355 117.325 118.700 -0.033 0.000 2.300 293 N HA -0.045 4.692 4.740 -0.004 0.000 0.179 293 N C 0.254 175.742 175.510 -0.037 0.000 1.016 293 N CA 0.233 53.263 53.050 -0.033 0.000 0.876 293 N CB -0.356 38.115 38.487 -0.027 0.000 0.979 293 N HN 0.096 nan 8.380 nan 0.000 0.432 294 D N 0.939 121.316 120.400 -0.037 0.000 2.449 294 D HA 0.072 4.710 4.640 -0.004 0.000 0.236 294 D C 0.288 176.558 176.300 -0.050 0.000 1.149 294 D CA 0.608 54.584 54.000 -0.041 0.000 0.878 294 D CB 0.723 41.500 40.800 -0.038 0.000 1.198 294 D HN 0.037 nan 8.370 nan 0.000 0.446 295 R N 0.524 120.992 120.500 -0.054 0.000 2.674 295 R HA 0.705 5.043 4.340 -0.004 0.000 0.266 295 R C -0.910 175.355 176.300 -0.058 0.000 1.016 295 R CA -1.019 55.043 56.100 -0.064 0.000 1.062 295 R CB 1.100 31.362 30.300 -0.062 0.000 1.142 295 R HN 0.274 nan 8.270 nan 0.000 0.517 296 L N 1.123 122.308 121.223 -0.064 0.000 2.516 296 L HA 0.363 4.701 4.340 -0.004 0.000 0.267 296 L C -1.349 175.523 176.870 0.003 0.000 0.957 296 L CA -0.013 54.815 54.840 -0.020 0.000 0.860 296 L CB 1.633 43.694 42.059 0.003 0.000 1.265 296 L HN 0.860 nan 8.230 nan 0.000 0.403 297 E N 4.197 124.430 120.200 0.055 0.000 2.445 297 E HA 0.546 4.894 4.350 -0.004 0.000 0.279 297 E C -1.413 175.238 176.600 0.084 0.000 1.018 297 E CA -1.032 55.431 56.400 0.104 0.000 0.816 297 E CB 1.620 31.329 29.700 0.015 0.000 1.356 297 E HN 0.515 nan 8.360 nan 0.000 0.462 298 I N 2.304 122.913 120.570 0.066 0.000 2.371 298 I HA 0.109 4.277 4.170 -0.004 0.000 0.290 298 I C 0.819 176.838 176.117 -0.163 0.000 1.028 298 I CA -0.517 60.735 61.300 -0.080 0.000 1.345 298 I CB 1.152 39.040 38.000 -0.186 0.000 1.407 298 I HN 0.598 nan 8.210 nan 0.000 0.501 299 L N 5.159 126.256 121.223 -0.210 0.000 2.084 299 L HA 0.185 4.522 4.340 -0.004 0.000 0.202 299 L C 0.804 177.438 176.870 -0.394 0.000 1.074 299 L CA 1.805 56.469 54.840 -0.294 0.000 0.757 299 L CB 0.178 42.036 42.059 -0.335 0.000 0.918 299 L HN 0.756 nan 8.230 nan 0.000 0.444 300 T N -2.909 111.387 114.554 -0.429 0.000 2.786 300 T HA 0.369 4.717 4.350 -0.004 0.000 0.316 300 T C -1.529 172.945 174.700 -0.377 0.000 1.503 300 T CA -0.638 61.232 62.100 -0.383 0.000 1.019 300 T CB 0.322 68.978 68.868 -0.354 0.000 1.415 300 T HN -0.020 nan 8.240 nan 0.000 0.496 301 Y N 1.288 121.554 120.300 -0.055 0.000 2.480 301 Y HA 0.661 5.209 4.550 -0.004 0.000 0.323 301 Y C 1.299 177.177 175.900 -0.037 0.000 1.267 301 Y CA -0.381 57.694 58.100 -0.042 0.000 1.336 301 Y CB 1.238 39.684 38.460 -0.024 0.000 1.361 301 Y HN 0.770 nan 8.280 nan 0.000 0.518 302 S N -0.651 115.131 115.700 0.136 0.000 2.758 302 S HA 0.387 4.855 4.470 -0.004 0.000 0.292 302 S C -0.606 173.993 174.600 -0.002 0.000 1.131 302 S CA -1.038 57.169 58.200 0.011 0.000 0.997 302 S CB 0.958 64.102 63.200 -0.092 0.000 1.111 302 S HN 0.513 nan 8.310 nan 0.000 0.552 303 D N 2.449 122.825 120.400 -0.040 0.000 2.362 303 D HA 0.345 4.983 4.640 -0.004 0.000 0.238 303 D C -2.107 174.103 176.300 -0.151 0.000 1.212 303 D CA -0.660 53.298 54.000 -0.071 0.000 0.902 303 D CB 0.271 41.087 40.800 0.027 0.000 1.180 303 D HN 0.425 nan 8.370 nan 0.000 0.445 304 P HA 0.356 nan 4.420 nan 0.000 0.282 304 P C -0.674 176.555 177.300 -0.119 0.000 1.259 304 P CA -0.485 62.491 63.100 -0.207 0.000 0.826 304 P CB 1.390 32.852 31.700 -0.397 0.000 1.064 305 L N 1.011 122.152 121.223 -0.136 0.000 2.350 305 L HA 0.446 4.784 4.340 -0.004 0.000 0.260 305 L C 0.210 177.186 176.870 0.176 0.000 1.015 305 L CA -1.415 53.420 54.840 -0.007 0.000 0.821 305 L CB 2.052 44.058 42.059 -0.089 0.000 1.370 305 L HN 0.242 nan 8.230 nan 0.000 0.416 306 L N 1.260 122.613 121.223 0.218 0.000 2.439 306 L HA 0.137 4.475 4.340 -0.004 0.000 0.269 306 L C -0.256 176.837 176.870 0.372 0.000 1.179 306 L CA 0.119 55.121 54.840 0.270 0.000 0.828 306 L CB 0.155 42.303 42.059 0.148 0.000 1.106 306 L HN 0.359 nan 8.230 nan 0.000 0.467 307 Y N 1.282 121.705 120.300 0.205 0.000 2.321 307 Y HA -0.084 4.464 4.550 -0.003 0.000 0.353 307 Y C 0.819 176.734 175.900 0.025 0.000 1.276 307 Y CA -0.098 58.053 58.100 0.085 0.000 1.545 307 Y CB 0.326 38.763 38.460 -0.038 0.000 1.377 307 Y HN 0.545 nan 8.280 nan 0.000 0.650 308 D N 1.205 121.538 120.400 -0.110 0.000 2.390 308 D HA 0.143 4.781 4.640 -0.004 0.000 0.236 308 D C -0.563 175.735 176.300 -0.004 0.000 1.189 308 D CA 0.806 54.761 54.000 -0.076 0.000 0.887 308 D CB 0.335 41.084 40.800 -0.085 0.000 1.198 308 D HN 0.294 nan 8.370 nan 0.000 0.444 309 I N 0.273 120.871 120.570 0.046 0.000 2.465 309 I HA 0.299 4.467 4.170 -0.004 0.000 0.291 309 I C 0.726 176.846 176.117 0.004 0.000 1.014 309 I CA -0.898 60.453 61.300 0.084 0.000 1.093 309 I CB 2.131 40.200 38.000 0.115 0.000 1.267 309 I HN 0.218 nan 8.210 nan 0.000 0.431 310 G N 7.263 116.047 108.800 -0.025 0.000 2.358 310 G HA2 0.520 4.478 3.960 -0.004 0.000 0.273 310 G HA3 0.520 4.478 3.960 -0.004 0.000 0.273 310 G C -0.310 174.333 174.900 -0.428 0.000 1.215 310 G CA -0.276 44.465 45.100 -0.599 0.000 0.910 310 G HN 0.627 nan 8.290 nan 0.000 0.467 311 I N 0.632 120.790 120.570 -0.687 0.000 2.525 311 I HA 0.805 4.973 4.170 -0.004 0.000 0.301 311 I C -0.704 175.195 176.117 -0.365 0.000 0.992 311 I CA -1.299 59.786 61.300 -0.359 0.000 1.162 311 I CB 2.259 40.021 38.000 -0.395 0.000 1.332 311 I HN 0.270 nan 8.210 nan 0.000 0.458 312 V N 3.732 123.641 119.914 -0.008 0.000 2.735 312 V HA 0.430 4.548 4.120 -0.004 0.000 0.310 312 V C 0.109 176.280 176.094 0.129 0.000 1.061 312 V CA -0.395 61.975 62.300 0.117 0.000 0.913 312 V CB 2.260 34.225 31.823 0.237 0.000 1.005 312 V HN 0.990 nan 8.190 nan 0.000 0.428 313 S N 4.260 120.031 115.700 0.118 0.000 2.549 313 S HA 0.113 4.581 4.470 -0.004 0.000 0.286 313 S C 0.943 175.602 174.600 0.098 0.000 1.314 313 S CA -0.039 58.230 58.200 0.116 0.000 1.062 313 S CB 0.204 63.461 63.200 0.096 0.000 0.865 313 S HN 0.835 nan 8.310 nan 0.000 0.498 314 N N 3.621 122.368 118.700 0.078 0.000 2.461 314 N HA 0.055 4.793 4.740 -0.004 0.000 0.188 314 N C 0.570 176.089 175.510 0.016 0.000 1.134 314 N CA 0.169 53.239 53.050 0.035 0.000 0.878 314 N CB -0.253 38.236 38.487 0.003 0.000 0.972 314 N HN 0.522 nan 8.380 nan 0.000 0.456 315 N N 0.141 118.856 118.700 0.026 0.000 2.494 315 N HA 0.042 4.780 4.740 -0.004 0.000 0.182 315 N C 0.123 175.620 175.510 -0.022 0.000 1.076 315 N CA 0.277 53.329 53.050 0.002 0.000 0.908 315 N CB 0.388 38.882 38.487 0.011 0.000 0.967 315 N HN 0.289 nan 8.380 nan 0.000 0.449 316 L N 1.078 122.303 121.223 0.003 0.000 2.334 316 L HA 0.268 4.606 4.340 -0.004 0.000 0.277 316 L C 0.794 177.660 176.870 -0.007 0.000 1.075 316 L CA -0.742 54.083 54.840 -0.025 0.000 0.804 316 L CB 1.146 43.254 42.059 0.081 0.000 1.174 316 L HN -0.003 nan 8.230 nan 0.000 0.438 317 S N 2.235 117.904 115.700 -0.051 0.000 2.566 317 S HA 0.078 4.546 4.470 -0.004 0.000 0.280 317 S C 1.147 175.797 174.600 0.082 0.000 1.343 317 S CA -0.475 57.731 58.200 0.010 0.000 1.036 317 S CB 0.700 63.906 63.200 0.010 0.000 0.866 317 S HN 0.624 nan 8.310 nan 0.000 0.526 318 R N 0.925 121.463 120.500 0.062 0.000 2.159 318 R HA -0.080 4.258 4.340 -0.004 0.000 0.237 318 R C 1.945 178.305 176.300 0.099 0.000 1.131 318 R CA 1.569 57.711 56.100 0.070 0.000 0.982 318 R CB -0.823 29.502 30.300 0.041 0.000 0.868 318 R HN 0.716 nan 8.270 nan 0.000 0.453 319 I N -0.533 120.109 120.570 0.121 0.000 2.202 319 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 319 I C 2.034 178.251 176.117 0.165 0.000 1.091 319 I CA 1.433 62.810 61.300 0.128 0.000 1.368 319 I CB -0.430 37.653 38.000 0.139 0.000 1.058 319 I HN 0.062 nan 8.210 nan 0.000 0.410 320 Y N 1.175 121.495 120.300 0.034 0.000 2.165 320 Y HA -0.318 4.230 4.550 -0.003 0.000 0.286 320 Y C 2.858 178.797 175.900 0.064 0.000 1.155 320 Y CA 1.462 59.592 58.100 0.049 0.000 1.164 320 Y CB -0.201 38.295 38.460 0.060 0.000 0.978 320 Y HN 0.196 nan 8.280 nan 0.000 0.513 321 Q N 0.207 120.143 119.800 0.226 0.000 2.030 321 Q HA -0.245 4.093 4.340 -0.004 0.000 0.204 321 Q C 2.115 178.187 176.000 0.120 0.000 0.986 321 Q CA 1.849 57.751 55.803 0.166 0.000 0.843 321 Q CB -0.207 28.613 28.738 0.137 0.000 0.904 321 Q HN 0.457 nan 8.270 nan 0.000 0.420 322 K N 0.211 120.667 120.400 0.093 0.000 2.147 322 K HA -0.111 4.207 4.320 -0.004 0.000 0.205 322 K C 2.078 178.698 176.600 0.034 0.000 1.049 322 K CA 1.039 57.365 56.287 0.065 0.000 0.936 322 K CB -0.151 32.379 32.500 0.050 0.000 0.722 322 K HN 0.153 nan 8.250 nan 0.000 0.446 323 A N 1.610 124.435 122.820 0.007 0.000 1.877 323 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 323 A C 2.126 179.677 177.584 -0.054 0.000 1.186 323 A CA 1.231 53.232 52.037 -0.060 0.000 0.620 323 A CB -0.576 18.342 19.000 -0.137 0.000 0.822 323 A HN 0.158 nan 8.150 nan 0.000 0.443 324 I N -0.219 120.367 120.570 0.026 0.000 2.163 324 I HA -0.254 3.914 4.170 -0.004 0.000 0.243 324 I C 2.740 178.926 176.117 0.116 0.000 1.085 324 I CA 1.297 62.660 61.300 0.106 0.000 1.347 324 I CB -0.769 37.292 38.000 0.102 0.000 1.044 324 I HN 0.405 nan 8.210 nan 0.000 0.408 325 G N 0.076 108.942 108.800 0.110 0.000 2.446 325 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.217 325 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.217 325 G C 1.558 176.529 174.900 0.119 0.000 1.168 325 G CA 0.710 45.904 45.100 0.157 0.000 0.771 325 G HN 0.407 nan 8.290 nan 0.000 0.551 326 E N -0.216 120.004 120.200 0.033 0.000 2.110 326 E HA -0.049 4.299 4.350 -0.004 0.000 0.193 326 E C 2.518 179.066 176.600 -0.087 0.000 0.988 326 E CA 0.421 56.815 56.400 -0.011 0.000 0.804 326 E CB -0.128 29.546 29.700 -0.042 0.000 0.745 326 E HN 0.509 nan 8.360 nan 0.000 0.458 327 I N 0.165 120.602 120.570 -0.222 0.000 2.286 327 I HA -0.260 3.908 4.170 -0.004 0.000 0.248 327 I C 1.841 177.724 176.117 -0.390 0.000 1.115 327 I CA 0.920 61.923 61.300 -0.495 0.000 1.392 327 I CB -0.174 37.179 38.000 -1.078 0.000 1.065 327 I HN 0.074 nan 8.210 nan 0.000 0.418 328 F N 0.804 120.656 119.950 -0.163 0.000 2.102 328 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 328 F C 2.373 178.120 175.800 -0.090 0.000 1.105 328 F CA 1.558 59.446 58.000 -0.187 0.000 1.239 328 F CB -0.554 38.163 39.000 -0.473 0.000 0.991 328 F HN -0.078 nan 8.300 nan 0.000 0.474 329 I N -0.231 120.447 120.570 0.181 0.000 2.208 329 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 329 I C 2.181 178.393 176.117 0.158 0.000 1.097 329 I CA 1.539 62.980 61.300 0.235 0.000 1.363 329 I CB -0.445 37.650 38.000 0.159 0.000 1.051 329 I HN 0.217 nan 8.210 nan 0.000 0.413 330 E N 0.570 120.802 120.200 0.053 0.000 2.107 330 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 330 E C 2.342 178.953 176.600 0.017 0.000 0.982 330 E CA 0.918 57.320 56.400 0.003 0.000 0.809 330 E CB -0.035 29.621 29.700 -0.073 0.000 0.756 330 E HN 0.458 nan 8.360 nan 0.000 0.459 331 L N 0.645 121.883 121.223 0.026 0.000 2.046 331 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 331 L C 2.579 179.534 176.870 0.142 0.000 1.077 331 L CA 1.059 55.938 54.840 0.064 0.000 0.747 331 L CB -0.446 41.674 42.059 0.102 0.000 0.896 331 L HN 0.153 nan 8.230 nan 0.000 0.432 332 A N -0.428 122.535 122.820 0.238 0.000 1.898 332 A HA -0.270 4.048 4.320 -0.004 0.000 0.216 332 A C 2.205 179.845 177.584 0.094 0.000 1.181 332 A CA 1.749 53.909 52.037 0.206 0.000 0.620 332 A CB -0.516 18.660 19.000 0.294 0.000 0.819 332 A HN 0.400 nan 8.150 nan 0.000 0.442 333 Q N 0.875 120.726 119.800 0.084 0.000 2.226 333 Q HA -0.111 4.227 4.340 -0.004 0.000 0.204 333 Q C 1.805 177.816 176.000 0.018 0.000 0.975 333 Q CA 2.157 57.983 55.803 0.039 0.000 0.866 333 Q CB -0.371 28.388 28.738 0.035 0.000 0.915 333 Q HN 0.684 nan 8.270 nan 0.000 0.440 334 S N -2.078 113.633 115.700 0.019 0.000 2.557 334 S HA 0.230 4.698 4.470 -0.004 0.000 0.223 334 S C 0.355 174.958 174.600 0.006 0.000 0.969 334 S CA 0.168 58.369 58.200 0.003 0.000 0.927 334 S CB 0.168 63.362 63.200 -0.010 0.000 0.806 334 S HN 0.229 nan 8.310 nan 0.000 0.489 335 S N 1.184 116.895 115.700 0.017 0.000 3.587 335 S HA -0.169 4.299 4.470 -0.004 0.000 0.337 335 S C 0.368 174.981 174.600 0.022 0.000 1.119 335 S CA 1.108 59.314 58.200 0.011 0.000 0.976 335 S CB -1.906 61.286 63.200 -0.013 0.000 0.922 335 S HN 0.858 nan 8.310 nan 0.000 0.503 336 E N 0.268 120.493 120.200 0.041 0.000 2.501 336 E HA 0.087 4.435 4.350 -0.004 0.000 0.200 336 E C -0.043 176.625 176.600 0.114 0.000 1.016 336 E CA -0.261 56.167 56.400 0.047 0.000 0.921 336 E CB 0.342 30.047 29.700 0.008 0.000 1.034 336 E HN 0.420 nan 8.360 nan 0.000 0.468 337 D N 1.424 121.923 120.400 0.165 0.000 2.365 337 D HA 0.042 4.680 4.640 -0.004 0.000 0.237 337 D C 0.565 176.999 176.300 0.225 0.000 1.190 337 D CA -0.416 53.768 54.000 0.307 0.000 0.867 337 D CB 0.981 42.009 40.800 0.380 0.000 1.050 337 D HN 0.053 nan 8.370 nan 0.000 0.491 338 L N 2.992 124.390 121.223 0.293 0.000 2.607 338 L HA 0.293 4.631 4.340 -0.004 0.000 0.228 338 L C 1.143 178.037 176.870 0.040 0.000 1.123 338 L CA 0.265 55.193 54.840 0.147 0.000 0.890 338 L CB -0.671 41.493 42.059 0.176 0.000 1.103 338 L HN 0.331 nan 8.230 nan 0.000 0.468 339 Y N 0.876 121.054 120.300 -0.204 0.000 2.284 339 Y HA 0.391 4.939 4.550 -0.003 0.000 0.293 339 Y C 2.387 178.148 175.900 -0.233 0.000 1.140 339 Y CA 0.891 58.740 58.100 -0.419 0.000 1.153 339 Y CB -0.568 37.245 38.460 -1.078 0.000 1.114 339 Y HN 0.068 nan 8.280 nan 0.000 0.521 340 G N 1.634 110.363 108.800 -0.119 0.000 2.681 340 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.220 340 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.220 340 G C -0.578 174.057 174.900 -0.442 0.000 1.210 340 G CA 1.514 46.535 45.100 -0.132 0.000 0.783 340 G HN 0.399 nan 8.290 nan 0.000 0.609 341 P HA -0.097 nan 4.420 nan 0.000 0.219 341 P C 2.238 179.234 177.300 -0.508 0.000 1.146 341 P CA 1.982 64.838 63.100 -0.406 0.000 0.808 341 P CB -0.241 31.267 31.700 -0.320 0.000 0.779 342 S N -1.547 113.840 115.700 -0.522 0.000 2.469 342 S HA -0.092 4.376 4.470 -0.004 0.000 0.238 342 S C 1.512 175.841 174.600 -0.452 0.000 0.998 342 S CA 0.777 58.698 58.200 -0.465 0.000 0.957 342 S CB -1.038 61.939 63.200 -0.373 0.000 0.764 342 S HN 0.187 nan 8.310 nan 0.000 0.514 343 I N -0.395 119.756 120.570 -0.697 0.000 4.102 343 I HA 0.383 4.551 4.170 -0.004 0.000 0.325 343 I C 1.066 176.695 176.117 -0.812 0.000 1.471 343 I CA 0.467 61.317 61.300 -0.750 0.000 1.133 343 I CB 0.358 37.780 38.000 -0.964 0.000 1.184 343 I HN 0.444 nan 8.210 nan 0.000 0.451 344 G N 0.574 108.981 108.800 -0.655 0.000 2.175 344 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.244 344 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.244 344 G C -0.249 174.425 174.900 -0.377 0.000 0.982 344 G CA -0.166 44.641 45.100 -0.490 0.000 0.641 344 G HN 0.261 nan 8.290 nan 0.000 0.527 345 Y N 1.922 121.959 120.300 -0.438 0.000 2.627 345 Y HA 0.372 4.919 4.550 -0.004 0.000 0.347 345 Y C 1.210 176.771 175.900 -0.564 0.000 1.099 345 Y CA -1.675 56.104 58.100 -0.536 0.000 1.408 345 Y CB -0.093 38.045 38.460 -0.537 0.000 1.247 345 Y HN 0.144 nan 8.280 nan 0.000 0.506 346 N N 1.473 119.924 118.700 -0.414 0.000 2.322 346 N HA 0.197 4.935 4.740 -0.004 0.000 0.194 346 N C 0.752 176.041 175.510 -0.369 0.000 1.126 346 N CA 0.366 53.194 53.050 -0.369 0.000 0.845 346 N CB 1.115 39.385 38.487 -0.361 0.000 0.976 346 N HN 0.753 nan 8.380 nan 0.000 0.475 347 G N -0.225 108.232 108.800 -0.571 0.000 2.441 347 G HA2 0.500 4.458 3.960 -0.004 0.000 0.294 347 G HA3 0.500 4.458 3.960 -0.004 0.000 0.294 347 G C -2.290 172.116 174.900 -0.824 0.000 1.393 347 G CA -0.673 44.122 45.100 -0.508 0.000 0.796 347 G HN 0.054 nan 8.290 nan 0.000 0.494 348 Y N -0.554 119.755 120.300 0.016 0.000 2.571 348 Y HA 0.691 5.239 4.550 -0.004 0.000 0.341 348 Y C 0.069 175.998 175.900 0.048 0.000 1.076 348 Y CA -1.070 57.051 58.100 0.036 0.000 1.029 348 Y CB 2.792 41.319 38.460 0.112 0.000 1.308 348 Y HN 0.820 nan 8.280 nan 0.000 0.461 349 K N 0.518 121.043 120.400 0.208 0.000 2.512 349 K HA 0.755 5.073 4.320 -0.004 0.000 0.263 349 K C -1.496 175.193 176.600 0.148 0.000 0.966 349 K CA -1.086 55.290 56.287 0.149 0.000 0.851 349 K CB 2.463 35.017 32.500 0.089 0.000 1.395 349 K HN 0.573 nan 8.250 nan 0.000 0.440 350 M N 2.169 121.843 119.600 0.124 0.000 2.243 350 M HA 0.275 4.753 4.480 -0.004 0.000 0.341 350 M C -0.885 175.483 176.300 0.112 0.000 1.130 350 M CA -0.120 55.252 55.300 0.119 0.000 1.162 350 M CB 0.424 33.081 32.600 0.097 0.000 1.497 350 M HN 0.596 nan 8.290 nan 0.000 0.456 351 I N 4.838 125.485 120.570 0.128 0.000 2.315 351 I HA 0.196 4.363 4.170 -0.004 0.000 0.291 351 I C 0.510 176.700 176.117 0.122 0.000 1.006 351 I CA -0.309 61.072 61.300 0.134 0.000 1.265 351 I CB 0.795 38.912 38.000 0.195 0.000 1.387 351 I HN 0.715 nan 8.210 nan 0.000 0.475 352 N N 3.168 121.928 118.700 0.100 0.000 2.397 352 N HA 0.033 4.771 4.740 -0.004 0.000 0.190 352 N C -0.227 175.335 175.510 0.088 0.000 1.099 352 N CA 0.444 53.544 53.050 0.084 0.000 0.876 352 N CB 0.661 39.185 38.487 0.063 0.000 1.143 352 N HN 0.549 nan 8.380 nan 0.000 0.468 353 D N -0.081 120.377 120.400 0.097 0.000 2.364 353 D HA 0.104 4.741 4.640 -0.004 0.000 0.251 353 D C 0.213 176.593 176.300 0.133 0.000 1.282 353 D CA -0.579 53.483 54.000 0.103 0.000 0.927 353 D CB 0.072 40.910 40.800 0.064 0.000 1.267 353 D HN -0.159 nan 8.370 nan 0.000 0.531 354 F N 2.479 122.446 119.950 0.028 0.000 2.154 354 F HA -0.203 4.323 4.527 -0.002 0.000 0.301 354 F C 1.981 177.800 175.800 0.031 0.000 1.087 354 F CA 1.855 59.875 58.000 0.034 0.000 1.274 354 F CB 0.412 39.428 39.000 0.027 0.000 1.009 354 F HN 0.355 nan 8.300 nan 0.000 0.485 355 E N 0.631 120.953 120.200 0.204 0.000 2.038 355 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 355 E C 2.081 178.681 176.600 0.000 0.000 1.000 355 E CA 2.039 58.501 56.400 0.103 0.000 0.803 355 E CB -0.204 29.557 29.700 0.102 0.000 0.750 355 E HN 0.417 nan 8.360 nan 0.000 0.448 356 K N -0.190 120.215 120.400 0.009 0.000 2.062 356 K HA -0.044 4.274 4.320 -0.004 0.000 0.205 356 K C 2.193 178.773 176.600 -0.033 0.000 1.051 356 K CA 1.383 57.668 56.287 -0.004 0.000 0.941 356 K CB -0.023 32.486 32.500 0.014 0.000 0.719 356 K HN 0.186 nan 8.250 nan 0.000 0.440 357 E N 0.032 120.198 120.200 -0.057 0.000 2.299 357 E HA -0.053 4.295 4.350 -0.004 0.000 0.193 357 E C 1.416 177.926 176.600 -0.149 0.000 0.998 357 E CA 0.578 56.938 56.400 -0.068 0.000 0.851 357 E CB 0.549 30.228 29.700 -0.036 0.000 0.795 357 E HN 0.040 nan 8.360 nan 0.000 0.492 358 V N -0.796 118.930 119.914 -0.313 0.000 3.449 358 V HA -0.069 4.048 4.120 -0.004 0.000 0.208 358 V C 1.938 177.852 176.094 -0.300 0.000 1.269 358 V CA 0.138 62.170 62.300 -0.446 0.000 1.301 358 V CB -0.020 31.128 31.823 -1.126 0.000 1.306 358 V HN -0.025 nan 8.190 nan 0.000 0.531 359 V N 0.837 120.557 119.914 -0.324 0.000 2.282 359 V HA -0.301 3.816 4.120 -0.004 0.000 0.249 359 V C 2.390 178.468 176.094 -0.026 0.000 1.057 359 V CA 2.588 64.836 62.300 -0.087 0.000 1.032 359 V CB -0.715 31.127 31.823 0.032 0.000 0.645 359 V HN 0.634 nan 8.190 nan 0.000 0.447 360 E N -0.592 119.591 120.200 -0.028 0.000 2.204 360 E HA -0.163 4.185 4.350 -0.004 0.000 0.194 360 E C 2.073 178.682 176.600 0.015 0.000 0.989 360 E CA 0.973 57.371 56.400 -0.002 0.000 0.824 360 E CB -0.135 29.562 29.700 -0.004 0.000 0.756 360 E HN 0.481 nan 8.360 nan 0.000 0.477 361 I N 0.949 121.530 120.570 0.020 0.000 2.202 361 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 361 I C 2.118 178.309 176.117 0.123 0.000 1.091 361 I CA 1.214 62.563 61.300 0.081 0.000 1.368 361 I CB -0.152 37.887 38.000 0.064 0.000 1.058 361 I HN 0.103 nan 8.210 nan 0.000 0.410 362 I N -0.083 120.540 120.570 0.089 0.000 2.361 362 I HA -0.264 3.904 4.170 -0.004 0.000 0.251 362 I C 2.214 178.444 176.117 0.188 0.000 1.133 362 I CA 1.193 62.586 61.300 0.154 0.000 1.413 362 I CB -0.468 37.578 38.000 0.076 0.000 1.073 362 I HN 0.307 nan 8.210 nan 0.000 0.424 363 E N 0.876 121.138 120.200 0.104 0.000 2.204 363 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 363 E C 2.016 178.653 176.600 0.061 0.000 0.990 363 E CA 0.886 57.339 56.400 0.087 0.000 0.821 363 E CB 0.080 29.804 29.700 0.040 0.000 0.750 363 E HN 0.426 nan 8.360 nan 0.000 0.477 364 K N -0.323 120.090 120.400 0.023 0.000 2.228 364 K HA -0.017 4.301 4.320 -0.004 0.000 0.202 364 K C 1.921 178.504 176.600 -0.027 0.000 1.051 364 K CA 0.971 57.181 56.287 -0.130 0.000 0.960 364 K CB 0.212 32.455 32.500 -0.428 0.000 0.743 364 K HN 0.005 nan 8.250 nan 0.000 0.458 365 T N -0.499 114.153 114.554 0.163 0.000 2.939 365 T HA -0.019 4.329 4.350 -0.004 0.000 0.254 365 T C 1.105 175.803 174.700 -0.003 0.000 1.041 365 T CA 0.893 63.076 62.100 0.138 0.000 1.142 365 T CB -0.041 68.921 68.868 0.157 0.000 0.874 365 T HN 0.175 nan 8.240 nan 0.000 0.452 366 Y N 0.884 121.208 120.300 0.041 0.000 2.449 366 Y HA 0.413 4.961 4.550 -0.003 0.000 0.254 366 Y C 1.556 177.468 175.900 0.020 0.000 1.140 366 Y CA 0.161 58.280 58.100 0.033 0.000 1.272 366 Y CB 0.373 38.861 38.460 0.046 0.000 1.114 366 Y HN 0.377 nan 8.280 nan 0.000 0.525 367 G N 0.000 108.880 108.800 0.133 0.000 5.446 367 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 367 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 367 G CA 0.000 45.145 45.100 0.075 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925