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 1lxy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVFDSKFKGI HVYSEIGELE SVLVHEPGRE IDYITPARLD ELLFSAILES DATA SEQUENCE HDARKEHKQF VAELKANDIN VVELIDLVAE TYDLASQEAK DKLIEEFLED DATA SEQUENCE SEPVLSEEHK VVVRNFLKAK KTSRELVEIM MAGITKYDLG IEADHELIVD DATA SEQUENCE PMPNLYFTRD PFASVGNGVT IHYMRYKVRQ RETLFSRFVF SNHPKLINTP DATA SEQUENCE WYYDPSLKLS IEGGDVFIYN NDTLVVGVSE RTDLQTVTLL AKNIVANKEC DATA SEQUENCE EFKRIVAINV PKWTNLMHLD TWLTMLDKDK FLYSPIANDV FKFWDYDLVN DATA SEQUENCE GGAEPQPVEN GLPLEGLLQS IINKKPVLIP IAGEGASQME IERETHFDGT DATA SEQUENCE NYLAIRPGVV IGYSRNEKTN AALEAAGIKV LPFHGNQLSL GMGNARCMSM DATA SEQUENCE PLSRKDVKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.248 58.200 0.079 0.000 1.107 2 S CB 0.000 63.318 63.200 0.197 0.000 0.593 3 V N 0.440 120.281 119.914 -0.122 0.000 2.809 3 V HA 0.387 4.507 4.120 -0.001 0.000 0.256 3 V C 0.700 176.590 176.094 -0.340 0.000 1.080 3 V CA 0.850 62.979 62.300 -0.286 0.000 1.102 3 V CB -1.204 30.341 31.823 -0.464 0.000 0.705 3 V HN 0.532 nan 8.190 nan 0.000 0.475 4 F N 2.833 122.725 119.950 -0.096 0.000 2.396 4 F HA 0.467 4.994 4.527 -0.001 0.000 0.343 4 F C 0.871 176.667 175.800 -0.006 0.000 1.104 4 F CA -0.997 56.929 58.000 -0.124 0.000 1.161 4 F CB 0.571 39.505 39.000 -0.110 0.000 1.146 4 F HN 0.224 nan 8.300 nan 0.000 0.522 5 D N 0.697 121.223 120.400 0.210 0.000 2.398 5 D HA 0.057 4.697 4.640 -0.001 0.000 0.247 5 D C 0.936 177.344 176.300 0.180 0.000 1.227 5 D CA -0.478 53.612 54.000 0.150 0.000 0.980 5 D CB 0.384 41.248 40.800 0.106 0.000 1.106 5 D HN 0.387 nan 8.370 nan 0.000 0.493 6 S N -0.468 115.303 115.700 0.118 0.000 2.374 6 S HA -0.255 4.215 4.470 -0.001 0.000 0.227 6 S C 1.625 176.282 174.600 0.095 0.000 1.037 6 S CA 1.914 60.172 58.200 0.097 0.000 1.024 6 S CB -0.523 62.713 63.200 0.060 0.000 0.861 6 S HN 0.767 nan 8.310 nan 0.000 0.456 7 K N 0.566 121.024 120.400 0.097 0.000 2.296 7 K HA 0.030 4.350 4.320 -0.001 0.000 0.200 7 K C 0.526 177.170 176.600 0.074 0.000 1.048 7 K CA 0.157 56.483 56.287 0.066 0.000 0.966 7 K CB -0.372 32.158 32.500 0.050 0.000 0.754 7 K HN 0.242 nan 8.250 nan 0.000 0.466 8 F N 3.317 123.272 119.950 0.009 0.000 2.593 8 F HA -0.051 4.476 4.527 -0.001 0.000 0.393 8 F C 0.627 176.371 175.800 -0.093 0.000 1.037 8 F CA 0.546 58.526 58.000 -0.032 0.000 1.195 8 F CB 0.737 39.722 39.000 -0.025 0.000 1.034 8 F HN -0.029 nan 8.300 nan 0.000 0.552 9 K N 3.832 123.764 120.400 -0.779 0.000 2.399 9 K HA 0.474 4.793 4.320 -0.001 0.000 0.196 9 K C 0.641 176.792 176.600 -0.747 0.000 1.103 9 K CA 0.257 56.209 56.287 -0.559 0.000 0.986 9 K CB 0.766 33.076 32.500 -0.316 0.000 0.952 9 K HN 0.825 nan 8.250 nan 0.000 0.541 10 G N 0.918 108.913 108.800 -1.342 0.000 2.356 10 G HA2 0.084 4.043 3.960 -0.001 0.000 0.288 10 G HA3 0.084 4.043 3.960 -0.001 0.000 0.288 10 G C -1.660 172.986 174.900 -0.423 0.000 1.302 10 G CA -1.114 43.517 45.100 -0.783 0.000 0.887 10 G HN -0.100 nan 8.290 nan 0.000 0.521 11 I N 1.149 121.751 120.570 0.054 0.000 2.668 11 I HA 0.255 4.424 4.170 -0.001 0.000 0.285 11 I C 0.287 176.543 176.117 0.232 0.000 1.168 11 I CA 0.610 62.052 61.300 0.236 0.000 1.424 11 I CB 0.340 38.504 38.000 0.272 0.000 1.377 11 I HN 0.669 nan 8.210 nan 0.000 0.560 12 H N 5.517 124.689 119.070 0.170 0.000 2.596 12 H HA 0.532 5.087 4.556 -0.001 0.000 0.240 12 H C -1.617 173.864 175.328 0.254 0.000 1.406 12 H CA -0.231 55.962 56.048 0.243 0.000 1.504 12 H CB 0.569 30.448 29.762 0.194 0.000 1.688 12 H HN 0.236 nan 8.280 nan 0.000 0.546 13 V N 5.115 124.989 119.914 -0.067 0.000 2.340 13 V HA 0.147 4.267 4.120 -0.001 0.000 0.277 13 V C -0.706 175.321 176.094 -0.111 0.000 1.017 13 V CA -0.469 61.839 62.300 0.014 0.000 0.820 13 V CB 0.431 32.302 31.823 0.079 0.000 1.028 13 V HN 0.642 nan 8.190 nan 0.000 0.436 14 Y N 2.288 122.648 120.300 0.100 0.000 2.681 14 Y HA 0.506 5.055 4.550 -0.001 0.000 0.267 14 Y C 1.067 177.154 175.900 0.311 0.000 1.166 14 Y CA -0.092 58.139 58.100 0.219 0.000 1.209 14 Y CB 0.963 39.473 38.460 0.084 0.000 1.161 14 Y HN 0.717 nan 8.280 nan 0.000 0.534 15 S N -2.307 113.612 115.700 0.365 0.000 2.636 15 S HA 0.331 4.800 4.470 -0.001 0.000 0.266 15 S C -0.096 174.650 174.600 0.243 0.000 1.147 15 S CA -0.856 57.564 58.200 0.365 0.000 0.815 15 S CB 1.550 64.957 63.200 0.346 0.000 1.119 15 S HN -0.023 nan 8.310 nan 0.000 0.470 16 E N 0.334 120.665 120.200 0.218 0.000 2.476 16 E HA 0.269 4.619 4.350 -0.001 0.000 0.199 16 E C 1.237 177.884 176.600 0.079 0.000 1.021 16 E CA 0.668 57.156 56.400 0.146 0.000 0.907 16 E CB 0.302 30.110 29.700 0.181 0.000 0.974 16 E HN 0.715 nan 8.360 nan 0.000 0.489 17 I N -4.116 116.485 120.570 0.051 0.000 4.439 17 I HA 0.374 4.544 4.170 -0.001 0.000 0.331 17 I C 1.079 177.169 176.117 -0.046 0.000 1.345 17 I CA -0.368 60.922 61.300 -0.018 0.000 1.193 17 I CB 0.403 38.355 38.000 -0.080 0.000 1.221 17 I HN -0.235 nan 8.210 nan 0.000 0.429 18 G N 2.136 110.920 108.800 -0.028 0.000 2.559 18 G HA2 0.067 4.027 3.960 -0.001 0.000 0.235 18 G HA3 0.067 4.027 3.960 -0.001 0.000 0.235 18 G C -0.231 174.671 174.900 0.004 0.000 1.266 18 G CA -0.178 44.901 45.100 -0.034 0.000 0.847 18 G HN 0.454 nan 8.290 nan 0.000 0.583 19 E N -0.222 119.973 120.200 -0.008 0.000 2.729 19 E HA -0.076 4.273 4.350 -0.001 0.000 0.246 19 E C 0.137 176.761 176.600 0.040 0.000 0.984 19 E CA -0.231 56.174 56.400 0.007 0.000 0.951 19 E CB 0.506 30.206 29.700 0.000 0.000 0.914 19 E HN 0.237 nan 8.360 nan 0.000 0.509 20 L N 4.348 125.594 121.223 0.038 0.000 2.462 20 L HA -0.037 4.303 4.340 -0.001 0.000 0.272 20 L C 0.784 177.688 176.870 0.058 0.000 1.166 20 L CA 1.013 55.886 54.840 0.055 0.000 0.880 20 L CB 0.473 42.552 42.059 0.033 0.000 1.142 20 L HN 0.564 nan 8.230 nan 0.000 0.473 21 E N 1.272 121.529 120.200 0.096 0.000 2.207 21 E HA 0.195 4.544 4.350 -0.001 0.000 0.197 21 E C -0.206 176.460 176.600 0.111 0.000 0.914 21 E CA 0.154 56.617 56.400 0.104 0.000 0.914 21 E CB 0.431 30.213 29.700 0.137 0.000 0.893 21 E HN 0.607 nan 8.360 nan 0.000 0.479 22 S N 0.505 116.296 115.700 0.153 0.000 2.538 22 S HA 0.538 5.008 4.470 -0.001 0.000 0.288 22 S C -1.342 173.306 174.600 0.081 0.000 1.108 22 S CA -0.623 57.641 58.200 0.106 0.000 0.971 22 S CB 2.668 65.955 63.200 0.145 0.000 1.041 22 S HN 0.044 nan 8.310 nan 0.000 0.483 23 V N 3.787 123.706 119.914 0.010 0.000 2.932 23 V HA 0.654 4.774 4.120 -0.001 0.000 0.307 23 V C -1.658 174.424 176.094 -0.020 0.000 1.147 23 V CA -0.837 61.471 62.300 0.012 0.000 0.951 23 V CB 1.999 33.812 31.823 -0.016 0.000 1.031 23 V HN 0.785 nan 8.190 nan 0.000 0.426 24 L N 7.834 129.068 121.223 0.019 0.000 2.289 24 L HA 0.877 5.217 4.340 -0.001 0.000 0.285 24 L C -0.358 176.542 176.870 0.049 0.000 1.049 24 L CA 0.384 55.237 54.840 0.021 0.000 0.804 24 L CB 1.511 43.621 42.059 0.085 0.000 1.195 24 L HN 0.772 nan 8.230 nan 0.000 0.428 25 V N 1.700 121.658 119.914 0.073 0.000 3.167 25 V HA 0.723 4.843 4.120 -0.001 0.000 0.310 25 V C -1.584 174.640 176.094 0.216 0.000 1.207 25 V CA -0.719 61.690 62.300 0.181 0.000 1.059 25 V CB 1.827 33.768 31.823 0.196 0.000 1.079 25 V HN 1.017 nan 8.190 nan 0.000 0.446 26 H N -0.207 118.942 119.070 0.131 0.000 3.149 26 H HA 0.468 5.024 4.556 -0.001 0.000 0.334 26 H C -0.833 174.307 175.328 -0.313 0.000 1.000 26 H CA -0.001 56.026 56.048 -0.035 0.000 1.415 26 H CB 1.588 31.334 29.762 -0.027 0.000 1.819 26 H HN 1.055 nan 8.280 nan 0.000 0.486 27 E N 6.484 126.123 120.200 -0.936 0.000 2.344 27 E HA 0.166 4.516 4.350 -0.001 0.000 0.270 27 E C -2.170 173.761 176.600 -1.115 0.000 1.021 27 E CA -2.059 53.630 56.400 -1.185 0.000 0.887 27 E CB 0.700 30.073 29.700 -0.545 0.000 0.997 27 E HN 0.412 nan 8.360 nan 0.000 0.429 28 P HA -0.025 nan 4.420 nan 0.000 0.261 28 P C -0.126 176.981 177.300 -0.322 0.000 1.203 28 P CA 0.187 63.012 63.100 -0.457 0.000 0.767 28 P CB 0.903 32.308 31.700 -0.492 0.000 0.785 29 G N 3.722 112.424 108.800 -0.163 0.000 2.582 29 G HA2 0.073 4.032 3.960 -0.001 0.000 0.232 29 G HA3 0.073 4.032 3.960 -0.001 0.000 0.232 29 G C 1.068 175.896 174.900 -0.120 0.000 1.458 29 G CA -0.306 44.730 45.100 -0.107 0.000 1.062 29 G HN 0.361 nan 8.290 nan 0.000 0.566 30 R N 0.597 121.021 120.500 -0.125 0.000 2.193 30 R HA -0.096 4.244 4.340 -0.001 0.000 0.229 30 R C 2.470 178.553 176.300 -0.362 0.000 1.110 30 R CA 1.949 57.897 56.100 -0.253 0.000 0.988 30 R CB -0.343 29.827 30.300 -0.216 0.000 0.871 30 R HN 0.673 nan 8.270 nan 0.000 0.458 31 E N 1.145 121.264 120.200 -0.135 0.000 2.171 31 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 31 E C 1.736 178.287 176.600 -0.080 0.000 0.997 31 E CA 1.876 58.258 56.400 -0.029 0.000 0.810 31 E CB -0.679 29.098 29.700 0.129 0.000 0.738 31 E HN 0.751 nan 8.360 nan 0.000 0.467 32 I N -1.230 119.266 120.570 -0.123 0.000 3.291 32 I HA 0.002 4.172 4.170 -0.001 0.000 0.279 32 I C 0.881 176.861 176.117 -0.228 0.000 1.294 32 I CA 0.822 62.018 61.300 -0.173 0.000 1.428 32 I CB -0.080 37.831 38.000 -0.150 0.000 1.070 32 I HN -0.285 nan 8.210 nan 0.000 0.478 33 D N 0.984 121.196 120.400 -0.313 0.000 2.317 33 D HA -0.070 4.570 4.640 -0.001 0.000 0.211 33 D C 1.465 177.687 176.300 -0.130 0.000 0.966 33 D CA 1.219 55.042 54.000 -0.296 0.000 0.876 33 D CB -0.124 40.433 40.800 -0.406 0.000 0.927 33 D HN 0.605 nan 8.370 nan 0.000 0.519 34 Y N 0.092 120.359 120.300 -0.056 0.000 2.461 34 Y HA 0.245 4.795 4.550 -0.001 0.000 0.277 34 Y C 0.840 176.706 175.900 -0.056 0.000 1.182 34 Y CA -0.708 57.372 58.100 -0.033 0.000 1.276 34 Y CB 0.404 38.865 38.460 0.002 0.000 1.087 34 Y HN -0.236 nan 8.280 nan 0.000 0.519 35 I N 2.046 122.621 120.570 0.009 0.000 2.452 35 I HA 0.038 4.208 4.170 -0.001 0.000 0.287 35 I C 0.449 176.548 176.117 -0.030 0.000 1.079 35 I CA 0.076 61.330 61.300 -0.077 0.000 1.387 35 I CB 0.685 38.510 38.000 -0.293 0.000 1.404 35 I HN 0.082 nan 8.210 nan 0.000 0.522 36 T N 3.795 118.350 114.554 0.001 0.000 2.940 36 T HA 0.401 4.750 4.350 -0.001 0.000 0.288 36 T C -1.665 173.041 174.700 0.010 0.000 1.033 36 T CA -1.963 60.144 62.100 0.011 0.000 1.033 36 T CB 1.832 70.715 68.868 0.025 0.000 1.079 36 T HN 0.307 nan 8.240 nan 0.000 0.496 37 P HA -0.139 nan 4.420 nan 0.000 0.216 37 P C 1.477 178.790 177.300 0.021 0.000 1.153 37 P CA 1.432 64.543 63.100 0.018 0.000 0.858 37 P CB -0.327 31.382 31.700 0.016 0.000 0.789 38 A N -0.203 122.628 122.820 0.018 0.000 2.168 38 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 38 A C 2.025 179.620 177.584 0.019 0.000 1.152 38 A CA 0.746 52.793 52.037 0.016 0.000 0.716 38 A CB -0.751 18.258 19.000 0.014 0.000 0.794 38 A HN 0.165 nan 8.150 nan 0.000 0.465 39 R N -0.761 119.753 120.500 0.024 0.000 2.468 39 R HA 0.363 4.703 4.340 -0.001 0.000 0.280 39 R C 0.974 177.302 176.300 0.046 0.000 0.963 39 R CA -0.250 55.868 56.100 0.030 0.000 1.083 39 R CB -0.061 30.258 30.300 0.033 0.000 1.200 39 R HN 0.408 nan 8.270 nan 0.000 0.541 40 L N 0.834 122.088 121.223 0.052 0.000 1.990 40 L HA -0.267 4.073 4.340 -0.001 0.000 0.213 40 L C 1.517 178.439 176.870 0.087 0.000 1.072 40 L CA 1.554 56.449 54.840 0.091 0.000 0.755 40 L CB -0.313 41.797 42.059 0.085 0.000 0.889 40 L HN 0.169 nan 8.230 nan 0.000 0.432 41 D N -0.529 119.890 120.400 0.033 0.000 2.117 41 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 41 D C 2.010 178.281 176.300 -0.049 0.000 0.987 41 D CA 1.251 55.242 54.000 -0.014 0.000 0.829 41 D CB -0.139 40.643 40.800 -0.030 0.000 0.961 41 D HN 0.398 nan 8.370 nan 0.000 0.460 42 E N 0.441 120.628 120.200 -0.022 0.000 2.051 42 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 42 E C 1.981 178.579 176.600 -0.004 0.000 0.991 42 E CA 0.669 57.048 56.400 -0.035 0.000 0.799 42 E CB -0.073 29.627 29.700 0.001 0.000 0.748 42 E HN 0.237 nan 8.360 nan 0.000 0.449 43 L N 0.539 121.813 121.223 0.085 0.000 2.610 43 L HA 0.059 4.399 4.340 -0.001 0.000 0.232 43 L C 0.596 177.645 176.870 0.298 0.000 1.149 43 L CA 0.108 55.066 54.840 0.196 0.000 0.872 43 L CB -0.093 42.093 42.059 0.212 0.000 0.992 43 L HN 0.276 nan 8.230 nan 0.000 0.447 44 L N -1.507 119.799 121.223 0.139 0.000 3.610 44 L HA -0.223 4.117 4.340 -0.001 0.000 0.425 44 L C -0.832 176.005 176.870 -0.054 0.000 1.254 44 L CA 0.153 54.989 54.840 -0.007 0.000 0.874 44 L CB -2.450 39.547 42.059 -0.103 0.000 1.932 44 L HN 0.043 nan 8.230 nan 0.000 0.790 45 F N -0.557 119.404 119.950 0.019 0.000 2.546 45 F HA 0.380 4.907 4.527 -0.001 0.000 0.320 45 F C 1.355 177.176 175.800 0.035 0.000 1.076 45 F CA 0.119 58.154 58.000 0.059 0.000 0.928 45 F CB 1.811 40.872 39.000 0.101 0.000 1.189 45 F HN 0.013 nan 8.300 nan 0.000 0.465 46 S N 1.260 117.064 115.700 0.173 0.000 2.461 46 S HA 0.552 5.021 4.470 -0.001 0.000 0.228 46 S C 0.452 175.145 174.600 0.154 0.000 1.005 46 S CA 0.582 58.852 58.200 0.116 0.000 0.942 46 S CB -0.006 63.230 63.200 0.060 0.000 0.776 46 S HN 0.851 nan 8.310 nan 0.000 0.514 47 A N -0.002 122.948 122.820 0.217 0.000 2.566 47 A HA 0.639 4.959 4.320 -0.001 0.000 0.290 47 A C -1.248 176.441 177.584 0.174 0.000 1.071 47 A CA -0.970 51.167 52.037 0.166 0.000 0.658 47 A CB 0.315 19.401 19.000 0.144 0.000 1.285 47 A HN 0.312 nan 8.150 nan 0.000 0.427 48 I N 1.282 121.904 120.570 0.087 0.000 2.416 48 I HA 0.187 4.357 4.170 -0.001 0.000 0.288 48 I C -0.533 175.604 176.117 0.034 0.000 1.051 48 I CA -0.345 60.969 61.300 0.024 0.000 1.375 48 I CB 0.694 38.687 38.000 -0.012 0.000 1.407 48 I HN 0.452 nan 8.210 nan 0.000 0.516 49 L N 6.329 127.561 121.223 0.015 0.000 2.436 49 L HA 0.164 4.504 4.340 -0.001 0.000 0.265 49 L C 0.693 177.536 176.870 -0.044 0.000 1.168 49 L CA 0.230 55.081 54.840 0.018 0.000 0.815 49 L CB 0.107 42.181 42.059 0.027 0.000 1.109 49 L HN 0.483 nan 8.230 nan 0.000 0.462 50 E N 1.073 121.250 120.200 -0.039 0.000 2.052 50 E HA 0.122 4.472 4.350 -0.001 0.000 0.283 50 E C 0.502 177.039 176.600 -0.106 0.000 1.071 50 E CA 0.105 56.467 56.400 -0.064 0.000 0.851 50 E CB 0.985 30.669 29.700 -0.027 0.000 1.066 50 E HN 0.659 nan 8.360 nan 0.000 0.396 51 S N 4.579 120.160 115.700 -0.197 0.000 2.365 51 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 51 S C 1.444 175.918 174.600 -0.211 0.000 1.039 51 S CA 1.127 59.173 58.200 -0.256 0.000 1.033 51 S CB -0.302 62.677 63.200 -0.367 0.000 0.887 51 S HN 0.623 nan 8.310 nan 0.000 0.447 52 H N 1.257 120.286 119.070 -0.068 0.000 2.290 52 H HA -0.043 4.513 4.556 -0.001 0.000 0.298 52 H C 1.947 177.245 175.328 -0.050 0.000 1.087 52 H CA 1.553 57.565 56.048 -0.059 0.000 1.291 52 H CB -0.796 28.938 29.762 -0.047 0.000 1.369 52 H HN 0.321 nan 8.280 nan 0.000 0.492 53 D N 0.421 120.866 120.400 0.075 0.000 2.144 53 D HA -0.062 4.578 4.640 -0.001 0.000 0.199 53 D C 2.266 178.572 176.300 0.010 0.000 0.984 53 D CA 1.109 55.131 54.000 0.035 0.000 0.834 53 D CB -0.304 40.506 40.800 0.016 0.000 0.955 53 D HN 0.339 nan 8.370 nan 0.000 0.465 54 A N 0.820 123.621 122.820 -0.032 0.000 1.908 54 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 54 A C 2.156 179.701 177.584 -0.065 0.000 1.181 54 A CA 1.415 53.407 52.037 -0.074 0.000 0.627 54 A CB -0.410 18.497 19.000 -0.154 0.000 0.818 54 A HN 0.153 nan 8.150 nan 0.000 0.445 55 R N -0.399 120.061 120.500 -0.066 0.000 2.092 55 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 55 R C 2.210 178.523 176.300 0.022 0.000 1.119 55 R CA 1.482 57.551 56.100 -0.052 0.000 0.970 55 R CB -0.268 29.995 30.300 -0.062 0.000 0.864 55 R HN 0.507 nan 8.270 nan 0.000 0.440 56 K N 0.906 121.326 120.400 0.033 0.000 2.057 56 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 56 K C 1.976 178.624 176.600 0.080 0.000 1.049 56 K CA 1.495 57.810 56.287 0.047 0.000 0.931 56 K CB -0.020 32.506 32.500 0.043 0.000 0.714 56 K HN 0.255 nan 8.250 nan 0.000 0.440 57 E N -0.170 120.092 120.200 0.103 0.000 2.085 57 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 57 E C 2.110 178.813 176.600 0.172 0.000 0.994 57 E CA 0.964 57.474 56.400 0.182 0.000 0.801 57 E CB -0.118 29.696 29.700 0.191 0.000 0.743 57 E HN 0.363 nan 8.360 nan 0.000 0.453 58 H N 1.277 120.366 119.070 0.032 0.000 2.389 58 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 58 H C 1.743 177.071 175.328 -0.001 0.000 1.081 58 H CA 1.288 57.348 56.048 0.020 0.000 1.345 58 H CB 0.333 30.053 29.762 -0.069 0.000 1.393 58 H HN 0.022 nan 8.280 nan 0.000 0.520 59 K N 0.035 120.475 120.400 0.066 0.000 2.147 59 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 59 K C 2.316 178.873 176.600 -0.072 0.000 1.049 59 K CA 1.000 57.282 56.287 -0.008 0.000 0.936 59 K CB 0.190 32.694 32.500 0.007 0.000 0.722 59 K HN 0.275 nan 8.250 nan 0.000 0.446 60 Q N 0.043 119.820 119.800 -0.039 0.000 2.079 60 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 60 Q C 1.888 177.773 176.000 -0.192 0.000 0.974 60 Q CA 1.279 57.054 55.803 -0.046 0.000 0.840 60 Q CB -0.379 28.409 28.738 0.083 0.000 0.898 60 Q HN 0.391 nan 8.270 nan 0.000 0.430 61 F N 0.689 120.271 119.950 -0.614 0.000 2.069 61 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 61 F C 2.079 177.544 175.800 -0.559 0.000 1.113 61 F CA 1.000 58.401 58.000 -0.998 0.000 1.214 61 F CB 0.073 38.345 39.000 -1.214 0.000 0.978 61 F HN -0.157 nan 8.300 nan 0.000 0.474 62 V N 0.760 120.311 119.914 -0.605 0.000 2.407 62 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 62 V C 2.724 178.607 176.094 -0.352 0.000 1.055 62 V CA 1.701 63.673 62.300 -0.545 0.000 1.049 62 V CB -1.363 30.263 31.823 -0.330 0.000 0.662 62 V HN 0.535 nan 8.190 nan 0.000 0.455 63 A N -0.133 122.543 122.820 -0.240 0.000 1.902 63 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 63 A C 2.190 179.680 177.584 -0.157 0.000 1.181 63 A CA 2.079 54.023 52.037 -0.155 0.000 0.623 63 A CB -0.498 18.445 19.000 -0.095 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 E N 0.260 120.350 120.200 -0.184 0.000 2.051 64 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 64 E C 1.850 178.349 176.600 -0.167 0.000 0.991 64 E CA 1.337 57.658 56.400 -0.133 0.000 0.799 64 E CB -0.438 29.208 29.700 -0.089 0.000 0.748 64 E HN 0.600 nan 8.360 nan 0.000 0.449 65 L N 0.321 121.367 121.223 -0.296 0.000 2.012 65 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 65 L C 2.526 179.288 176.870 -0.179 0.000 1.073 65 L CA 1.597 56.271 54.840 -0.277 0.000 0.748 65 L CB -0.456 41.335 42.059 -0.446 0.000 0.891 65 L HN 0.089 nan 8.230 nan 0.000 0.431 66 K N 0.035 120.329 120.400 -0.177 0.000 2.147 66 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 66 K C 2.062 178.612 176.600 -0.083 0.000 1.049 66 K CA 1.244 57.460 56.287 -0.119 0.000 0.936 66 K CB -0.203 32.229 32.500 -0.114 0.000 0.722 66 K HN 0.290 nan 8.250 nan 0.000 0.446 67 A N 1.527 124.299 122.820 -0.080 0.000 2.172 67 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 67 A C 1.217 178.776 177.584 -0.043 0.000 1.154 67 A CA 0.925 52.930 52.037 -0.053 0.000 0.701 67 A CB -0.125 18.848 19.000 -0.045 0.000 0.789 67 A HN 0.250 nan 8.150 nan 0.000 0.465 68 N N 0.185 118.853 118.700 -0.052 0.000 2.321 68 N HA 0.067 4.807 4.740 -0.001 0.000 0.242 68 N C -0.692 174.798 175.510 -0.033 0.000 1.141 68 N CA 0.377 53.404 53.050 -0.038 0.000 0.864 68 N CB 0.374 38.839 38.487 -0.037 0.000 1.100 68 N HN 0.364 nan 8.380 nan 0.000 0.510 69 D N 0.990 121.369 120.400 -0.035 0.000 2.699 69 D HA -0.174 4.466 4.640 -0.001 0.000 0.239 69 D C -0.868 175.419 176.300 -0.022 0.000 1.136 69 D CA 0.640 54.625 54.000 -0.025 0.000 0.668 69 D CB -1.356 39.436 40.800 -0.014 0.000 1.060 69 D HN 0.391 nan 8.370 nan 0.000 0.429 70 I N 0.759 121.304 120.570 -0.041 0.000 2.404 70 I HA 0.197 4.367 4.170 -0.001 0.000 0.293 70 I C 0.879 176.967 176.117 -0.049 0.000 0.992 70 I CA -0.889 60.387 61.300 -0.039 0.000 1.149 70 I CB 1.692 39.651 38.000 -0.068 0.000 1.315 70 I HN 0.099 nan 8.210 nan 0.000 0.446 71 N N 6.307 124.994 118.700 -0.020 0.000 2.402 71 N HA 0.160 4.900 4.740 -0.001 0.000 0.259 71 N C -1.097 174.369 175.510 -0.074 0.000 1.167 71 N CA -0.307 52.724 53.050 -0.031 0.000 0.949 71 N CB 0.748 39.247 38.487 0.020 0.000 1.212 71 N HN 0.301 nan 8.380 nan 0.000 0.493 72 V N 4.380 124.229 119.914 -0.108 0.000 2.406 72 V HA 0.186 4.306 4.120 -0.001 0.000 0.272 72 V C 0.231 176.235 176.094 -0.150 0.000 1.043 72 V CA -0.616 61.601 62.300 -0.138 0.000 0.915 72 V CB 1.292 33.013 31.823 -0.171 0.000 0.988 72 V HN 0.335 nan 8.190 nan 0.000 0.466 73 V N 4.345 124.160 119.914 -0.165 0.000 2.370 73 V HA 0.367 4.486 4.120 -0.001 0.000 0.283 73 V C 0.067 176.082 176.094 -0.131 0.000 1.023 73 V CA -0.700 61.467 62.300 -0.221 0.000 0.857 73 V CB 1.666 33.275 31.823 -0.357 0.000 0.985 73 V HN 0.956 nan 8.190 nan 0.000 0.443 74 E N 3.756 123.887 120.200 -0.114 0.000 2.229 74 E HA 0.217 4.567 4.350 -0.001 0.000 0.283 74 E C 0.557 177.132 176.600 -0.042 0.000 1.030 74 E CA -0.428 55.950 56.400 -0.038 0.000 0.836 74 E CB 1.401 31.079 29.700 -0.037 0.000 1.068 74 E HN 0.476 nan 8.360 nan 0.000 0.401 75 L N 5.553 126.790 121.223 0.023 0.000 2.013 75 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 75 L C 1.742 178.558 176.870 -0.090 0.000 1.073 75 L CA 1.871 56.693 54.840 -0.030 0.000 0.753 75 L CB -0.460 41.561 42.059 -0.063 0.000 0.890 75 L HN 0.885 nan 8.230 nan 0.000 0.432 76 I N -0.386 120.149 120.570 -0.058 0.000 2.151 76 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 76 I C 2.052 178.122 176.117 -0.079 0.000 1.080 76 I CA 1.712 62.947 61.300 -0.107 0.000 1.339 76 I CB -0.603 37.370 38.000 -0.045 0.000 1.039 76 I HN 0.360 nan 8.210 nan 0.000 0.409 77 D N 0.504 120.865 120.400 -0.065 0.000 2.178 77 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 77 D C 2.063 178.325 176.300 -0.064 0.000 0.974 77 D CA 1.040 55.002 54.000 -0.064 0.000 0.841 77 D CB -0.120 40.632 40.800 -0.080 0.000 0.953 77 D HN 0.229 nan 8.370 nan 0.000 0.478 78 L N 0.895 122.056 121.223 -0.104 0.000 2.056 78 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 78 L C 2.223 179.126 176.870 0.055 0.000 1.078 78 L CA 1.288 56.058 54.840 -0.116 0.000 0.749 78 L CB -0.423 41.513 42.059 -0.206 0.000 0.901 78 L HN -0.179 nan 8.230 nan 0.000 0.433 79 V N 0.244 120.203 119.914 0.075 0.000 2.295 79 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 79 V C 2.830 179.079 176.094 0.258 0.000 1.049 79 V CA 1.630 64.063 62.300 0.222 0.000 1.024 79 V CB -1.438 30.448 31.823 0.104 0.000 0.648 79 V HN 0.606 nan 8.190 nan 0.000 0.447 80 A N -0.393 122.493 122.820 0.111 0.000 1.902 80 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 80 A C 2.284 179.982 177.584 0.190 0.000 1.181 80 A CA 2.045 54.148 52.037 0.109 0.000 0.623 80 A CB -0.511 18.495 19.000 0.010 0.000 0.818 80 A HN 0.639 nan 8.150 nan 0.000 0.443 81 E N -0.716 119.574 120.200 0.151 0.000 2.051 81 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 81 E C 1.974 178.689 176.600 0.193 0.000 0.991 81 E CA 1.714 58.206 56.400 0.153 0.000 0.799 81 E CB -0.162 29.623 29.700 0.142 0.000 0.748 81 E HN 0.558 nan 8.360 nan 0.000 0.449 82 T N -0.007 114.710 114.554 0.271 0.000 2.746 82 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 82 T C 1.473 176.323 174.700 0.250 0.000 1.039 82 T CA 1.451 63.674 62.100 0.206 0.000 1.142 82 T CB -0.589 68.394 68.868 0.192 0.000 0.866 82 T HN 0.338 nan 8.240 nan 0.000 0.444 83 Y N 2.354 122.877 120.300 0.372 0.000 2.097 83 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 83 Y C 2.143 178.154 175.900 0.185 0.000 1.152 83 Y CA 1.710 60.049 58.100 0.397 0.000 1.136 83 Y CB -0.404 38.214 38.460 0.264 0.000 0.975 83 Y HN 0.125 nan 8.280 nan 0.000 0.498 84 D N 0.257 120.843 120.400 0.310 0.000 2.190 84 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 84 D C 1.756 178.078 176.300 0.036 0.000 0.992 84 D CA 1.937 56.033 54.000 0.160 0.000 0.854 84 D CB -0.355 40.526 40.800 0.135 0.000 0.936 84 D HN 0.548 nan 8.370 nan 0.000 0.462 85 L N -2.576 118.651 121.223 0.008 0.000 2.640 85 L HA 0.494 4.834 4.340 -0.001 0.000 0.230 85 L C 0.806 177.628 176.870 -0.080 0.000 1.123 85 L CA -0.393 54.418 54.840 -0.048 0.000 0.900 85 L CB -0.348 41.660 42.059 -0.085 0.000 1.146 85 L HN -0.206 nan 8.230 nan 0.000 0.484 86 A N 0.743 123.509 122.820 -0.089 0.000 2.346 86 A HA 0.586 4.905 4.320 -0.001 0.000 0.252 86 A C 0.833 178.355 177.584 -0.104 0.000 1.089 86 A CA 0.248 52.219 52.037 -0.110 0.000 0.797 86 A CB -0.055 18.899 19.000 -0.076 0.000 1.047 86 A HN 0.539 nan 8.150 nan 0.000 0.494 87 S N -0.014 115.641 115.700 -0.075 0.000 2.589 87 S HA 0.120 4.590 4.470 -0.001 0.000 0.265 87 S C 0.874 175.435 174.600 -0.064 0.000 1.342 87 S CA 0.430 58.596 58.200 -0.057 0.000 1.005 87 S CB 0.750 63.929 63.200 -0.034 0.000 0.909 87 S HN 0.762 nan 8.310 nan 0.000 0.555 88 Q N 0.528 120.299 119.800 -0.049 0.000 2.170 88 Q HA -0.124 4.215 4.340 -0.001 0.000 0.203 88 Q C 1.985 177.976 176.000 -0.015 0.000 0.976 88 Q CA 2.174 57.951 55.803 -0.044 0.000 0.858 88 Q CB -0.445 28.281 28.738 -0.021 0.000 0.907 88 Q HN 0.928 nan 8.270 nan 0.000 0.433 89 E N -1.120 119.080 120.200 0.000 0.000 2.051 89 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 89 E C 1.710 178.342 176.600 0.054 0.000 0.991 89 E CA 1.002 57.416 56.400 0.024 0.000 0.799 89 E CB -0.190 29.521 29.700 0.018 0.000 0.748 89 E HN 0.458 nan 8.360 nan 0.000 0.449 90 A N 1.235 124.092 122.820 0.062 0.000 1.898 90 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 90 A C 1.981 179.699 177.584 0.223 0.000 1.181 90 A CA 1.508 53.642 52.037 0.161 0.000 0.620 90 A CB -0.306 18.772 19.000 0.130 0.000 0.819 90 A HN 0.123 nan 8.150 nan 0.000 0.442 91 K N -0.224 120.206 120.400 0.051 0.000 2.009 91 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 91 K C 1.572 178.228 176.600 0.093 0.000 1.049 91 K CA 1.586 57.824 56.287 -0.082 0.000 0.929 91 K CB -0.322 31.952 32.500 -0.375 0.000 0.714 91 K HN 0.397 nan 8.250 nan 0.000 0.440 92 D N 0.704 121.147 120.400 0.071 0.000 2.117 92 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 92 D C 1.771 178.130 176.300 0.098 0.000 0.987 92 D CA 1.147 55.199 54.000 0.087 0.000 0.829 92 D CB -0.076 40.762 40.800 0.063 0.000 0.961 92 D HN 0.154 nan 8.370 nan 0.000 0.460 93 K N 0.236 120.699 120.400 0.105 0.000 2.148 93 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 93 K C 2.079 178.748 176.600 0.115 0.000 1.050 93 K CA 0.363 56.717 56.287 0.111 0.000 0.942 93 K CB -0.107 32.466 32.500 0.122 0.000 0.724 93 K HN -0.012 nan 8.250 nan 0.000 0.446 94 L N 1.554 122.839 121.223 0.105 0.000 2.012 94 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 94 L C 1.886 178.787 176.870 0.051 0.000 1.073 94 L CA 1.683 56.523 54.840 -0.000 0.000 0.748 94 L CB -0.305 41.605 42.059 -0.248 0.000 0.891 94 L HN 0.220 nan 8.230 nan 0.000 0.431 95 I N -0.628 119.991 120.570 0.082 0.000 2.226 95 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 95 I C 2.412 178.635 176.117 0.178 0.000 1.100 95 I CA 0.988 62.361 61.300 0.122 0.000 1.374 95 I CB -0.458 37.604 38.000 0.102 0.000 1.057 95 I HN 0.318 nan 8.210 nan 0.000 0.413 96 E N 0.885 121.163 120.200 0.130 0.000 2.077 96 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 96 E C 2.009 178.672 176.600 0.106 0.000 0.989 96 E CA 1.210 57.678 56.400 0.112 0.000 0.800 96 E CB -0.256 29.495 29.700 0.086 0.000 0.746 96 E HN 0.563 nan 8.360 nan 0.000 0.452 97 E N -0.216 120.048 120.200 0.108 0.000 2.204 97 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 97 E C 1.818 178.466 176.600 0.081 0.000 0.989 97 E CA 0.331 56.781 56.400 0.084 0.000 0.824 97 E CB -0.191 29.560 29.700 0.085 0.000 0.756 97 E HN 0.150 nan 8.360 nan 0.000 0.477 98 F N 1.386 121.320 119.950 -0.027 0.000 2.113 98 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 98 F C 1.805 177.608 175.800 0.004 0.000 1.103 98 F CA 1.264 59.241 58.000 -0.040 0.000 1.248 98 F CB -0.104 38.873 39.000 -0.038 0.000 0.999 98 F HN -0.099 nan 8.300 nan 0.000 0.475 99 L N 0.056 121.304 121.223 0.042 0.000 2.056 99 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 99 L C 2.372 179.192 176.870 -0.084 0.000 1.078 99 L CA 1.677 56.489 54.840 -0.046 0.000 0.749 99 L CB -0.862 41.250 42.059 0.087 0.000 0.901 99 L HN 0.132 nan 8.230 nan 0.000 0.433 100 E N 0.063 120.246 120.200 -0.028 0.000 2.153 100 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 100 E C 0.789 177.360 176.600 -0.047 0.000 0.988 100 E CA 1.225 57.613 56.400 -0.019 0.000 0.811 100 E CB 0.020 29.728 29.700 0.012 0.000 0.746 100 E HN 0.473 nan 8.360 nan 0.000 0.466 101 D N 0.027 120.373 120.400 -0.090 0.000 2.342 101 D HA 0.034 4.674 4.640 -0.001 0.000 0.221 101 D C 0.145 176.348 176.300 -0.161 0.000 1.101 101 D CA 0.102 54.047 54.000 -0.091 0.000 0.837 101 D CB 0.265 41.029 40.800 -0.061 0.000 0.938 101 D HN -0.098 nan 8.370 nan 0.000 0.508 102 S N 0.845 116.406 115.700 -0.231 0.000 2.573 102 S HA 0.084 4.553 4.470 -0.001 0.000 0.277 102 S C 0.018 174.547 174.600 -0.118 0.000 1.346 102 S CA -0.012 58.031 58.200 -0.261 0.000 1.034 102 S CB 0.966 64.013 63.200 -0.255 0.000 0.879 102 S HN 0.055 nan 8.310 nan 0.000 0.528 103 E N 3.522 123.669 120.200 -0.089 0.000 2.260 103 E HA 0.518 4.868 4.350 -0.001 0.000 0.266 103 E C -2.750 173.845 176.600 -0.007 0.000 0.887 103 E CA -2.225 54.160 56.400 -0.025 0.000 0.777 103 E CB 1.768 31.469 29.700 0.001 0.000 1.205 103 E HN 0.381 nan 8.360 nan 0.000 0.414 104 P HA 0.058 nan 4.420 nan 0.000 0.273 104 P C -0.219 177.083 177.300 0.003 0.000 1.250 104 P CA -0.451 62.654 63.100 0.009 0.000 0.793 104 P CB 0.611 32.319 31.700 0.012 0.000 1.011 105 V N 1.538 121.452 119.914 0.000 0.000 2.673 105 V HA -0.052 4.068 4.120 -0.001 0.000 0.303 105 V C 1.003 177.111 176.094 0.023 0.000 1.046 105 V CA 0.258 62.557 62.300 -0.001 0.000 1.126 105 V CB -0.532 31.289 31.823 -0.003 0.000 0.934 105 V HN 0.298 nan 8.190 nan 0.000 0.487 106 L N 4.989 126.226 121.223 0.024 0.000 2.349 106 L HA 0.327 4.667 4.340 -0.001 0.000 0.275 106 L C 0.866 177.761 176.870 0.042 0.000 1.115 106 L CA 0.008 54.887 54.840 0.066 0.000 0.820 106 L CB 1.406 43.500 42.059 0.059 0.000 1.135 106 L HN 0.883 nan 8.230 nan 0.000 0.445 107 S N 1.316 117.033 115.700 0.028 0.000 2.600 107 S HA 0.127 4.596 4.470 -0.001 0.000 0.265 107 S C 0.890 175.475 174.600 -0.026 0.000 1.325 107 S CA -0.783 57.383 58.200 -0.056 0.000 1.002 107 S CB 1.261 64.338 63.200 -0.205 0.000 0.921 107 S HN 0.568 nan 8.310 nan 0.000 0.554 108 E N 1.097 121.278 120.200 -0.032 0.000 2.085 108 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 108 E C 1.911 178.513 176.600 0.004 0.000 0.994 108 E CA 1.251 57.648 56.400 -0.005 0.000 0.801 108 E CB -0.335 29.360 29.700 -0.009 0.000 0.743 108 E HN 0.693 nan 8.360 nan 0.000 0.453 109 E N 0.151 120.329 120.200 -0.036 0.000 2.051 109 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 109 E C 2.114 178.764 176.600 0.084 0.000 0.991 109 E CA 0.969 57.363 56.400 -0.010 0.000 0.799 109 E CB -0.499 29.159 29.700 -0.071 0.000 0.748 109 E HN 0.603 nan 8.360 nan 0.000 0.449 110 H N -0.069 119.003 119.070 0.002 0.000 2.389 110 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 110 H C 2.191 177.525 175.328 0.010 0.000 1.081 110 H CA 1.181 57.225 56.048 -0.007 0.000 1.345 110 H CB 0.228 29.984 29.762 -0.010 0.000 1.393 110 H HN -0.036 nan 8.280 nan 0.000 0.520 111 K N 0.925 121.412 120.400 0.144 0.000 2.032 111 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 111 K C 2.027 178.686 176.600 0.099 0.000 1.048 111 K CA 1.349 57.696 56.287 0.101 0.000 0.927 111 K CB -0.364 32.177 32.500 0.068 0.000 0.712 111 K HN 0.025 nan 8.250 nan 0.000 0.441 112 V N 0.052 120.017 119.914 0.086 0.000 2.427 112 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 112 V C 2.228 178.377 176.094 0.091 0.000 1.051 112 V CA 1.591 63.939 62.300 0.080 0.000 1.048 112 V CB -0.148 31.712 31.823 0.062 0.000 0.666 112 V HN 0.197 nan 8.190 nan 0.000 0.456 113 V N -0.386 119.584 119.914 0.092 0.000 2.295 113 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 113 V C 2.412 178.566 176.094 0.099 0.000 1.049 113 V CA 1.955 64.302 62.300 0.079 0.000 1.024 113 V CB -0.416 31.434 31.823 0.045 0.000 0.648 113 V HN 0.397 nan 8.190 nan 0.000 0.447 114 V N 0.008 119.978 119.914 0.092 0.000 2.295 114 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 114 V C 2.574 178.812 176.094 0.239 0.000 1.049 114 V CA 2.433 64.822 62.300 0.149 0.000 1.024 114 V CB -0.800 31.106 31.823 0.140 0.000 0.648 114 V HN 0.502 nan 8.190 nan 0.000 0.447 115 R N 0.436 121.043 120.500 0.178 0.000 2.083 115 R HA -0.217 4.123 4.340 -0.001 0.000 0.237 115 R C 2.150 178.535 176.300 0.141 0.000 1.137 115 R CA 2.438 58.632 56.100 0.157 0.000 0.951 115 R CB -0.442 29.930 30.300 0.120 0.000 0.851 115 R HN 0.671 nan 8.270 nan 0.000 0.434 116 N N -0.602 118.180 118.700 0.137 0.000 2.120 116 N HA -0.206 4.534 4.740 -0.001 0.000 0.188 116 N C 1.678 177.270 175.510 0.137 0.000 1.024 116 N CA 1.315 54.435 53.050 0.116 0.000 0.852 116 N CB -0.248 38.301 38.487 0.104 0.000 1.003 116 N HN 0.168 nan 8.380 nan 0.000 0.424 117 F N 2.078 122.043 119.950 0.024 0.000 2.095 117 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 117 F C 1.862 177.664 175.800 0.003 0.000 1.104 117 F CA 1.225 59.234 58.000 0.014 0.000 1.232 117 F CB -0.282 38.727 39.000 0.015 0.000 0.987 117 F HN -0.048 nan 8.300 nan 0.000 0.475 118 L N 0.289 121.547 121.223 0.059 0.000 1.994 118 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 118 L C 2.458 179.246 176.870 -0.137 0.000 1.071 118 L CA 1.742 56.518 54.840 -0.106 0.000 0.745 118 L CB -0.830 41.244 42.059 0.025 0.000 0.892 118 L HN 0.076 nan 8.230 nan 0.000 0.431 119 K N 0.117 120.495 120.400 -0.037 0.000 2.280 119 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 119 K C 2.010 178.578 176.600 -0.053 0.000 1.047 119 K CA 1.127 57.402 56.287 -0.020 0.000 0.942 119 K CB -0.156 32.360 32.500 0.027 0.000 0.739 119 K HN 0.286 nan 8.250 nan 0.000 0.457 120 A N 1.317 124.082 122.820 -0.092 0.000 2.167 120 A HA -0.034 4.285 4.320 -0.001 0.000 0.214 120 A C 0.378 177.871 177.584 -0.152 0.000 1.151 120 A CA 0.465 52.443 52.037 -0.098 0.000 0.735 120 A CB 0.039 18.992 19.000 -0.078 0.000 0.802 120 A HN -0.016 nan 8.150 nan 0.000 0.467 121 K N 1.216 121.477 120.400 -0.232 0.000 2.451 121 K HA 0.064 4.384 4.320 -0.001 0.000 0.280 121 K C 0.540 177.058 176.600 -0.136 0.000 1.020 121 K CA -0.033 56.114 56.287 -0.233 0.000 1.008 121 K CB 0.651 32.976 32.500 -0.292 0.000 0.917 121 K HN 0.171 nan 8.250 nan 0.000 0.478 122 K N 0.586 120.922 120.400 -0.106 0.000 2.155 122 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 122 K C 1.080 177.649 176.600 -0.052 0.000 1.052 122 K CA 0.950 57.200 56.287 -0.062 0.000 0.948 122 K CB -0.146 32.326 32.500 -0.048 0.000 0.728 122 K HN 0.803 nan 8.250 nan 0.000 0.448 123 T N -2.061 112.448 114.554 -0.076 0.000 2.885 123 T HA 0.259 4.609 4.350 -0.001 0.000 0.285 123 T C 1.200 175.832 174.700 -0.114 0.000 1.019 123 T CA -0.359 61.702 62.100 -0.064 0.000 1.010 123 T CB 1.984 70.820 68.868 -0.054 0.000 1.022 123 T HN 0.051 nan 8.240 nan 0.000 0.466 124 S N 2.042 117.684 115.700 -0.096 0.000 2.383 124 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 124 S C 1.965 176.444 174.600 -0.202 0.000 1.030 124 S CA 0.797 58.868 58.200 -0.214 0.000 1.002 124 S CB -0.640 62.530 63.200 -0.050 0.000 0.829 124 S HN 0.803 nan 8.310 nan 0.000 0.467 125 R N 1.226 121.657 120.500 -0.114 0.000 2.096 125 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 125 R C 2.356 178.581 176.300 -0.125 0.000 1.127 125 R CA 1.592 57.629 56.100 -0.105 0.000 0.968 125 R CB -0.227 30.033 30.300 -0.067 0.000 0.861 125 R HN 0.618 nan 8.270 nan 0.000 0.440 126 E N 0.196 120.320 120.200 -0.127 0.000 2.077 126 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 126 E C 1.917 178.415 176.600 -0.171 0.000 0.989 126 E CA 1.162 57.485 56.400 -0.129 0.000 0.800 126 E CB -0.101 29.521 29.700 -0.131 0.000 0.746 126 E HN 0.188 nan 8.360 nan 0.000 0.452 127 L N 0.661 121.743 121.223 -0.235 0.000 2.017 127 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 127 L C 2.188 178.898 176.870 -0.267 0.000 1.073 127 L CA 1.488 56.151 54.840 -0.295 0.000 0.745 127 L CB -0.388 41.413 42.059 -0.431 0.000 0.894 127 L HN -0.059 nan 8.230 nan 0.000 0.432 128 V N -0.235 119.526 119.914 -0.255 0.000 2.358 128 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 128 V C 2.509 178.493 176.094 -0.183 0.000 1.047 128 V CA 1.945 64.114 62.300 -0.218 0.000 1.035 128 V CB -0.697 30.994 31.823 -0.220 0.000 0.658 128 V HN 0.493 nan 8.190 nan 0.000 0.452 129 E N -0.278 119.841 120.200 -0.136 0.000 2.049 129 E HA -0.284 4.066 4.350 -0.001 0.000 0.198 129 E C 2.125 178.710 176.600 -0.024 0.000 1.007 129 E CA 1.875 58.230 56.400 -0.074 0.000 0.809 129 E CB -0.277 29.391 29.700 -0.054 0.000 0.749 129 E HN 0.487 nan 8.360 nan 0.000 0.450 130 I N 0.625 121.184 120.570 -0.017 0.000 2.315 130 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 130 I C 2.065 178.226 176.117 0.075 0.000 1.117 130 I CA 1.348 62.692 61.300 0.074 0.000 1.404 130 I CB -0.031 38.045 38.000 0.127 0.000 1.071 130 I HN 0.155 nan 8.210 nan 0.000 0.419 131 M N -1.184 118.369 119.600 -0.078 0.000 2.159 131 M HA -0.249 4.231 4.480 -0.001 0.000 0.263 131 M C 2.228 178.682 176.300 0.258 0.000 1.063 131 M CA 1.832 57.022 55.300 -0.185 0.000 1.110 131 M CB -0.361 31.994 32.600 -0.408 0.000 1.374 131 M HN 0.254 nan 8.290 nan 0.000 0.411 132 M N -0.722 118.978 119.600 0.165 0.000 2.193 132 M HA -0.040 4.440 4.480 -0.001 0.000 0.265 132 M C 2.452 178.874 176.300 0.203 0.000 1.071 132 M CA 1.349 56.753 55.300 0.174 0.000 1.140 132 M CB -0.439 32.114 32.600 -0.079 0.000 1.369 132 M HN 0.311 nan 8.290 nan 0.000 0.423 133 A N 0.425 123.347 122.820 0.169 0.000 1.930 133 A HA 0.306 4.626 4.320 -0.001 0.000 0.217 133 A C 1.284 179.070 177.584 0.338 0.000 1.175 133 A CA 1.431 53.580 52.037 0.187 0.000 0.627 133 A CB -0.822 18.258 19.000 0.133 0.000 0.815 133 A HN 0.591 nan 8.150 nan 0.000 0.443 134 G N -2.092 106.911 108.800 0.338 0.000 2.555 134 G HA2 0.110 4.070 3.960 -0.001 0.000 0.686 134 G HA3 0.110 4.070 3.960 -0.001 0.000 0.686 134 G C -0.812 174.241 174.900 0.255 0.000 1.275 134 G CA -0.380 44.909 45.100 0.316 0.000 0.871 134 G HN 0.702 nan 8.290 nan 0.000 0.603 135 I N 1.154 121.781 120.570 0.095 0.000 2.499 135 I HA 0.542 4.712 4.170 -0.001 0.000 0.288 135 I C 0.734 176.732 176.117 -0.197 0.000 1.048 135 I CA -0.575 60.707 61.300 -0.030 0.000 1.062 135 I CB 2.434 40.401 38.000 -0.055 0.000 1.238 135 I HN 0.906 nan 8.210 nan 0.000 0.426 136 T N 0.749 115.166 114.554 -0.229 0.000 2.936 136 T HA 0.335 4.685 4.350 -0.001 0.000 0.282 136 T C 0.955 175.422 174.700 -0.389 0.000 1.003 136 T CA -0.848 61.065 62.100 -0.312 0.000 1.005 136 T CB 1.766 70.526 68.868 -0.179 0.000 1.097 136 T HN 0.785 nan 8.240 nan 0.000 0.532 137 K N -0.044 120.022 120.400 -0.555 0.000 2.209 137 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 137 K C 1.464 177.784 176.600 -0.468 0.000 1.048 137 K CA 1.368 57.310 56.287 -0.575 0.000 0.940 137 K CB -0.691 31.407 32.500 -0.669 0.000 0.729 137 K HN 0.739 nan 8.250 nan 0.000 0.451 138 Y N 2.317 122.524 120.300 -0.156 0.000 2.200 138 Y HA -0.136 4.413 4.550 -0.001 0.000 0.290 138 Y C 2.053 177.898 175.900 -0.090 0.000 1.137 138 Y CA 0.916 58.958 58.100 -0.096 0.000 1.163 138 Y CB -0.236 38.189 38.460 -0.059 0.000 0.988 138 Y HN 0.102 nan 8.280 nan 0.000 0.518 139 D N 0.396 120.798 120.400 0.003 0.000 2.144 139 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 139 D C 1.921 178.105 176.300 -0.194 0.000 0.984 139 D CA 1.286 55.259 54.000 -0.046 0.000 0.834 139 D CB -0.267 40.459 40.800 -0.124 0.000 0.955 139 D HN 0.364 nan 8.370 nan 0.000 0.465 140 L N -0.429 120.584 121.223 -0.349 0.000 2.418 140 L HA 0.141 4.481 4.340 -0.001 0.000 0.218 140 L C 1.369 178.166 176.870 -0.122 0.000 1.125 140 L CA 0.410 55.044 54.840 -0.343 0.000 0.835 140 L CB -0.207 41.609 42.059 -0.405 0.000 0.953 140 L HN 0.065 nan 8.230 nan 0.000 0.454 141 G N 1.867 110.618 108.800 -0.083 0.000 2.246 141 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 141 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 141 G C 0.067 174.936 174.900 -0.052 0.000 1.055 141 G CA 0.639 45.724 45.100 -0.025 0.000 0.851 141 G HN 0.491 nan 8.290 nan 0.000 0.500 142 I N -4.360 116.141 120.570 -0.114 0.000 3.002 142 I HA 0.859 5.028 4.170 -0.001 0.000 0.310 142 I C -0.303 175.733 176.117 -0.134 0.000 1.087 142 I CA -1.596 59.641 61.300 -0.106 0.000 1.017 142 I CB 1.823 39.751 38.000 -0.121 0.000 1.226 142 I HN -0.140 nan 8.210 nan 0.000 0.443 143 E N 2.615 122.767 120.200 -0.081 0.000 2.331 143 E HA 0.704 5.054 4.350 -0.001 0.000 0.272 143 E C -0.582 175.968 176.600 -0.084 0.000 1.036 143 E CA -0.359 55.996 56.400 -0.076 0.000 0.864 143 E CB 1.746 31.431 29.700 -0.026 0.000 1.035 143 E HN 0.833 nan 8.360 nan 0.000 0.408 144 A N 2.299 125.048 122.820 -0.118 0.000 2.605 144 A HA 0.332 4.652 4.320 -0.001 0.000 0.294 144 A C -0.130 177.423 177.584 -0.051 0.000 1.062 144 A CA -0.671 51.304 52.037 -0.104 0.000 0.682 144 A CB 0.989 19.793 19.000 -0.327 0.000 1.278 144 A HN 0.409 nan 8.150 nan 0.000 0.410 145 D N 0.807 121.271 120.400 0.106 0.000 2.183 145 D HA -0.004 4.636 4.640 -0.001 0.000 0.203 145 D C 0.414 176.816 176.300 0.169 0.000 0.969 145 D CA 1.849 55.938 54.000 0.148 0.000 0.842 145 D CB -0.076 40.830 40.800 0.177 0.000 0.957 145 D HN 0.704 nan 8.370 nan 0.000 0.484 146 H N -1.154 117.877 119.070 -0.065 0.000 2.622 146 H HA 0.424 4.980 4.556 -0.001 0.000 0.363 146 H C 0.594 175.828 175.328 -0.158 0.000 1.151 146 H CA -0.599 55.398 56.048 -0.084 0.000 1.184 146 H CB 1.323 31.048 29.762 -0.061 0.000 1.643 146 H HN -0.172 nan 8.280 nan 0.000 0.531 147 E N 1.087 121.186 120.200 -0.168 0.000 2.072 147 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 147 E C 0.253 176.637 176.600 -0.360 0.000 0.982 147 E CA 0.497 56.715 56.400 -0.304 0.000 0.803 147 E CB 0.300 29.931 29.700 -0.115 0.000 0.755 147 E HN 0.396 nan 8.360 nan 0.000 0.453 148 L N 2.356 123.434 121.223 -0.242 0.000 2.283 148 L HA 0.060 4.399 4.340 -0.001 0.000 0.287 148 L C 1.031 177.778 176.870 -0.207 0.000 1.073 148 L CA -0.538 54.160 54.840 -0.236 0.000 0.822 148 L CB 0.809 42.779 42.059 -0.147 0.000 1.186 148 L HN 0.114 nan 8.230 nan 0.000 0.436 149 I N 3.507 123.901 120.570 -0.292 0.000 2.480 149 I HA 0.018 4.188 4.170 -0.001 0.000 0.251 149 I C 0.702 176.764 176.117 -0.091 0.000 1.124 149 I CA 1.008 62.145 61.300 -0.271 0.000 1.444 149 I CB -0.008 37.754 38.000 -0.397 0.000 1.098 149 I HN 0.203 nan 8.210 nan 0.000 0.428 150 V N 1.711 121.580 119.914 -0.075 0.000 2.577 150 V HA 0.299 4.418 4.120 -0.001 0.000 0.303 150 V C -0.503 175.604 176.094 0.021 0.000 1.042 150 V CA -1.151 61.142 62.300 -0.011 0.000 0.872 150 V CB 2.447 34.296 31.823 0.044 0.000 0.998 150 V HN 0.044 nan 8.190 nan 0.000 0.423 151 D N 5.727 126.147 120.400 0.034 0.000 2.378 151 D HA 0.236 4.876 4.640 -0.001 0.000 0.238 151 D C -2.056 174.336 176.300 0.154 0.000 1.180 151 D CA -0.675 53.368 54.000 0.072 0.000 0.895 151 D CB 1.106 41.949 40.800 0.072 0.000 1.192 151 D HN 0.329 nan 8.370 nan 0.000 0.438 152 P HA 0.194 nan 4.420 nan 0.000 0.277 152 P C -0.509 176.931 177.300 0.235 0.000 1.271 152 P CA -0.328 62.937 63.100 0.275 0.000 0.795 152 P CB 0.818 32.714 31.700 0.326 0.000 1.101 153 M N 1.314 121.064 119.600 0.251 0.000 2.634 153 M HA 0.199 4.678 4.480 -0.001 0.000 0.211 153 M C -1.578 174.882 176.300 0.266 0.000 1.019 153 M CA -1.791 53.660 55.300 0.253 0.000 0.834 153 M CB 1.547 34.318 32.600 0.285 0.000 1.376 153 M HN 0.222 nan 8.290 nan 0.000 0.465 154 P HA -0.184 nan 4.420 nan 0.000 0.217 154 P C 0.369 177.980 177.300 0.518 0.000 1.148 154 P CA 1.539 64.848 63.100 0.349 0.000 0.828 154 P CB 0.024 31.885 31.700 0.268 0.000 0.783 155 N N -0.342 118.620 118.700 0.436 0.000 2.461 155 N HA 0.062 4.802 4.740 -0.001 0.000 0.188 155 N C 1.769 177.402 175.510 0.205 0.000 1.134 155 N CA 0.124 53.364 53.050 0.315 0.000 0.878 155 N CB -0.246 38.395 38.487 0.257 0.000 0.972 155 N HN 0.256 nan 8.380 nan 0.000 0.456 156 L N 0.690 122.059 121.223 0.243 0.000 2.189 156 L HA -0.221 4.118 4.340 -0.001 0.000 0.214 156 L C 2.194 179.211 176.870 0.245 0.000 1.097 156 L CA 1.284 56.234 54.840 0.182 0.000 0.764 156 L CB -0.603 41.472 42.059 0.027 0.000 0.900 156 L HN 0.340 nan 8.230 nan 0.000 0.436 157 Y N -2.380 118.005 120.300 0.142 0.000 2.639 157 Y HA -0.066 4.483 4.550 -0.001 0.000 0.297 157 Y C 0.777 176.567 175.900 -0.183 0.000 1.151 157 Y CA -0.103 57.961 58.100 -0.060 0.000 1.335 157 Y CB -1.022 37.258 38.460 -0.301 0.000 0.994 157 Y HN -0.056 nan 8.280 nan 0.000 0.548 158 F N 2.410 122.299 119.950 -0.102 0.000 2.560 158 F HA 0.209 4.736 4.527 -0.000 0.000 0.338 158 F C 1.369 177.140 175.800 -0.049 0.000 1.201 158 F CA -0.402 57.516 58.000 -0.136 0.000 1.291 158 F CB 0.133 38.970 39.000 -0.271 0.000 1.627 158 F HN 0.129 nan 8.300 nan 0.000 0.588 159 T N -3.008 111.621 114.554 0.125 0.000 3.077 159 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 159 T C 2.086 176.729 174.700 -0.095 0.000 1.146 159 T CA 0.666 62.784 62.100 0.030 0.000 1.091 159 T CB -0.211 68.685 68.868 0.047 0.000 0.892 159 T HN 0.323 nan 8.240 nan 0.000 0.533 160 R N 1.898 122.372 120.500 -0.044 0.000 2.148 160 R HA -0.034 4.306 4.340 -0.001 0.000 0.227 160 R C 1.505 177.700 176.300 -0.174 0.000 1.103 160 R CA 1.509 57.528 56.100 -0.135 0.000 0.983 160 R CB -0.553 29.677 30.300 -0.117 0.000 0.874 160 R HN 0.429 nan 8.270 nan 0.000 0.451 161 D N -0.488 119.845 120.400 -0.110 0.000 2.262 161 D HA 0.042 4.681 4.640 -0.001 0.000 0.212 161 D C -1.014 175.354 176.300 0.114 0.000 0.964 161 D CA 0.466 54.431 54.000 -0.060 0.000 0.875 161 D CB -1.014 39.749 40.800 -0.063 0.000 0.996 161 D HN 0.239 nan 8.370 nan 0.000 0.497 162 P HA -0.046 nan 4.420 nan 0.000 0.218 162 P C 0.107 177.448 177.300 0.068 0.000 1.149 162 P CA 1.002 64.192 63.100 0.150 0.000 0.817 162 P CB 0.073 31.884 31.700 0.185 0.000 0.785 163 F N -3.458 116.410 119.950 -0.136 0.000 2.668 163 F HA 0.788 5.315 4.527 -0.001 0.000 0.309 163 F C -1.934 173.767 175.800 -0.165 0.000 1.117 163 F CA -2.181 55.541 58.000 -0.463 0.000 0.951 163 F CB 0.691 39.473 39.000 -0.363 0.000 1.323 163 F HN -0.251 nan 8.300 nan 0.000 0.451 164 A N 1.626 124.475 122.820 0.048 0.000 2.393 164 A HA 0.725 5.045 4.320 -0.001 0.000 0.306 164 A C -1.014 176.667 177.584 0.163 0.000 1.050 164 A CA -0.841 51.249 52.037 0.087 0.000 0.724 164 A CB 1.161 20.237 19.000 0.126 0.000 1.248 164 A HN 0.821 nan 8.150 nan 0.000 0.424 165 S N 0.612 116.418 115.700 0.176 0.000 2.528 165 S HA 0.424 4.894 4.470 -0.001 0.000 0.277 165 S C -0.182 174.466 174.600 0.079 0.000 1.297 165 S CA -0.236 58.065 58.200 0.168 0.000 1.052 165 S CB 0.657 63.987 63.200 0.217 0.000 0.917 165 S HN 0.668 nan 8.310 nan 0.000 0.492 166 V N 3.594 123.551 119.914 0.072 0.000 2.385 166 V HA 0.612 4.732 4.120 -0.001 0.000 0.277 166 V C 0.924 177.134 176.094 0.193 0.000 1.012 166 V CA 0.101 62.455 62.300 0.089 0.000 0.832 166 V CB 0.109 32.036 31.823 0.175 0.000 1.028 166 V HN 1.188 nan 8.190 nan 0.000 0.436 167 G N 5.505 114.295 108.800 -0.017 0.000 2.565 167 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.295 167 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.295 167 G C 0.524 175.110 174.900 -0.523 0.000 1.165 167 G CA 0.775 45.422 45.100 -0.756 0.000 0.977 167 G HN 1.164 nan 8.290 nan 0.000 0.546 168 N N 2.066 120.717 118.700 -0.081 0.000 2.238 168 N HA 0.475 5.215 4.740 -0.001 0.000 0.222 168 N C 0.618 176.191 175.510 0.105 0.000 1.133 168 N CA 1.191 54.308 53.050 0.110 0.000 0.854 168 N CB 0.389 39.032 38.487 0.259 0.000 1.041 168 N HN 1.100 nan 8.380 nan 0.000 0.510 169 G N -0.889 107.952 108.800 0.068 0.000 3.016 169 G HA2 0.717 4.677 3.960 -0.001 0.000 0.270 169 G HA3 0.717 4.677 3.960 -0.001 0.000 0.270 169 G C -1.479 173.275 174.900 -0.244 0.000 1.352 169 G CA -0.692 44.272 45.100 -0.226 0.000 1.060 169 G HN 0.155 nan 8.290 nan 0.000 0.538 170 V N -0.867 118.751 119.914 -0.493 0.000 3.120 170 V HA 0.760 4.880 4.120 -0.001 0.000 0.303 170 V C -0.916 174.941 176.094 -0.395 0.000 1.238 170 V CA -0.238 61.807 62.300 -0.425 0.000 1.008 170 V CB 2.482 33.782 31.823 -0.872 0.000 1.064 170 V HN 1.286 nan 8.190 nan 0.000 0.434 171 T N 3.652 118.068 114.554 -0.230 0.000 2.791 171 T HA 0.674 5.024 4.350 -0.001 0.000 0.288 171 T C -0.590 173.851 174.700 -0.432 0.000 0.999 171 T CA -0.358 61.672 62.100 -0.117 0.000 0.952 171 T CB 0.791 69.760 68.868 0.169 0.000 0.938 171 T HN 0.536 nan 8.240 nan 0.000 0.444 172 I N 4.095 124.418 120.570 -0.412 0.000 2.315 172 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 172 I C 0.354 176.424 176.117 -0.079 0.000 1.006 172 I CA -0.949 60.086 61.300 -0.443 0.000 1.265 172 I CB 0.666 38.291 38.000 -0.624 0.000 1.387 172 I HN 0.712 nan 8.210 nan 0.000 0.475 173 H N 4.676 123.830 119.070 0.139 0.000 2.505 173 H HA 0.202 4.758 4.556 -0.000 0.000 0.355 173 H C -0.956 174.526 175.328 0.256 0.000 1.179 173 H CA -0.559 55.600 56.048 0.186 0.000 1.343 173 H CB 1.070 30.851 29.762 0.032 0.000 1.501 173 H HN 0.498 nan 8.280 nan 0.000 0.569 174 Y N 2.821 123.335 120.300 0.357 0.000 2.504 174 Y HA 0.245 4.794 4.550 -0.001 0.000 0.339 174 Y C -0.717 175.268 175.900 0.142 0.000 0.974 174 Y CA -1.016 57.224 58.100 0.234 0.000 1.232 174 Y CB 0.009 38.624 38.460 0.258 0.000 1.108 174 Y HN 0.503 nan 8.280 nan 0.000 0.509 175 M N 4.631 124.043 119.600 -0.313 0.000 2.247 175 M HA 0.235 4.715 4.480 -0.001 0.000 0.326 175 M C 1.385 177.383 176.300 -0.502 0.000 1.134 175 M CA -0.361 54.775 55.300 -0.273 0.000 1.136 175 M CB 1.137 33.688 32.600 -0.082 0.000 1.454 175 M HN 0.619 nan 8.290 nan 0.000 0.467 176 R N 1.033 121.317 120.500 -0.361 0.000 2.073 176 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 176 R C -0.604 175.305 176.300 -0.652 0.000 1.134 176 R CA 1.741 57.512 56.100 -0.548 0.000 0.952 176 R CB -0.021 29.878 30.300 -0.668 0.000 0.850 176 R HN 0.566 nan 8.270 nan 0.000 0.433 177 Y N -0.356 119.884 120.300 -0.100 0.000 2.377 177 Y HA 0.233 4.782 4.550 -0.001 0.000 0.339 177 Y C 0.928 176.802 175.900 -0.043 0.000 1.011 177 Y CA -1.052 57.016 58.100 -0.053 0.000 1.093 177 Y CB 1.687 40.136 38.460 -0.018 0.000 1.201 177 Y HN -0.170 nan 8.280 nan 0.000 0.455 178 K N 1.159 121.639 120.400 0.133 0.000 2.113 178 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 178 K C 1.779 178.440 176.600 0.101 0.000 1.047 178 K CA 1.827 58.166 56.287 0.087 0.000 0.928 178 K CB -0.601 31.951 32.500 0.086 0.000 0.716 178 K HN 0.646 nan 8.250 nan 0.000 0.446 179 V N 0.646 120.639 119.914 0.133 0.000 2.568 179 V HA -0.214 3.905 4.120 -0.001 0.000 0.253 179 V C 1.852 178.034 176.094 0.147 0.000 1.072 179 V CA 2.000 64.379 62.300 0.132 0.000 1.084 179 V CB -0.273 31.629 31.823 0.132 0.000 0.676 179 V HN 0.393 nan 8.190 nan 0.000 0.469 180 R N -1.533 119.053 120.500 0.144 0.000 2.250 180 R HA 0.127 4.466 4.340 -0.001 0.000 0.194 180 R C 2.219 178.583 176.300 0.107 0.000 0.927 180 R CA 0.482 56.666 56.100 0.140 0.000 1.052 180 R CB -0.143 30.242 30.300 0.141 0.000 1.055 180 R HN 0.540 nan 8.270 nan 0.000 0.537 181 Q N 0.928 120.765 119.800 0.060 0.000 2.152 181 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 181 Q C 1.887 177.930 176.000 0.072 0.000 0.985 181 Q CA 1.596 57.419 55.803 0.033 0.000 0.863 181 Q CB -0.110 28.623 28.738 -0.009 0.000 0.904 181 Q HN 0.250 nan 8.270 nan 0.000 0.422 182 R N 0.584 121.127 120.500 0.072 0.000 2.200 182 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 182 R C 1.843 178.182 176.300 0.065 0.000 1.127 182 R CA 1.162 57.293 56.100 0.052 0.000 0.989 182 R CB -0.130 30.200 30.300 0.051 0.000 0.869 182 R HN 0.406 nan 8.270 nan 0.000 0.459 183 E N -0.076 120.212 120.200 0.146 0.000 2.204 183 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 183 E C 1.783 178.510 176.600 0.212 0.000 0.989 183 E CA 1.596 58.143 56.400 0.245 0.000 0.824 183 E CB -0.053 29.799 29.700 0.254 0.000 0.756 183 E HN 0.452 nan 8.360 nan 0.000 0.477 184 T N -0.147 114.492 114.554 0.142 0.000 3.098 184 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 184 T C 1.808 176.562 174.700 0.090 0.000 1.145 184 T CA 0.400 62.584 62.100 0.140 0.000 1.092 184 T CB -0.140 68.801 68.868 0.122 0.000 0.908 184 T HN 0.042 nan 8.240 nan 0.000 0.526 185 L N 0.626 121.824 121.223 -0.041 0.000 2.012 185 L HA 0.059 4.398 4.340 -0.001 0.000 0.210 185 L C 2.095 178.927 176.870 -0.062 0.000 1.073 185 L CA 1.774 56.530 54.840 -0.141 0.000 0.748 185 L CB -0.886 40.923 42.059 -0.417 0.000 0.891 185 L HN 0.314 nan 8.230 nan 0.000 0.431 186 F N -0.822 119.245 119.950 0.195 0.000 2.186 186 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 186 F C 2.507 178.463 175.800 0.262 0.000 1.090 186 F CA 1.098 59.230 58.000 0.220 0.000 1.307 186 F CB -0.839 38.250 39.000 0.148 0.000 1.019 186 F HN 0.044 nan 8.300 nan 0.000 0.489 187 S N 0.266 116.194 115.700 0.380 0.000 2.353 187 S HA -0.185 4.285 4.470 -0.001 0.000 0.222 187 S C 2.019 176.728 174.600 0.182 0.000 1.035 187 S CA 1.230 59.588 58.200 0.263 0.000 1.025 187 S CB -0.351 62.987 63.200 0.229 0.000 0.902 187 S HN 0.319 nan 8.310 nan 0.000 0.440 188 R N -0.226 120.373 120.500 0.165 0.000 2.081 188 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 188 R C 2.112 178.656 176.300 0.406 0.000 1.131 188 R CA 1.453 57.705 56.100 0.254 0.000 0.960 188 R CB -0.516 29.971 30.300 0.312 0.000 0.856 188 R HN 0.375 nan 8.270 nan 0.000 0.436 189 F N 1.560 121.648 119.950 0.229 0.000 2.069 189 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 189 F C 2.288 178.219 175.800 0.217 0.000 1.113 189 F CA 1.791 59.925 58.000 0.223 0.000 1.214 189 F CB -0.520 38.614 39.000 0.224 0.000 0.978 189 F HN -0.153 nan 8.300 nan 0.000 0.474 190 V N -2.096 117.945 119.914 0.212 0.000 2.358 190 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 190 V C 2.201 178.247 176.094 -0.081 0.000 1.047 190 V CA 1.806 64.110 62.300 0.007 0.000 1.035 190 V CB -1.589 30.237 31.823 0.004 0.000 0.658 190 V HN 0.268 nan 8.190 nan 0.000 0.452 191 F N 1.220 121.192 119.950 0.036 0.000 2.502 191 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 191 F C 2.462 178.403 175.800 0.235 0.000 1.111 191 F CA 1.470 59.537 58.000 0.112 0.000 1.445 191 F CB -0.101 38.913 39.000 0.022 0.000 1.081 191 F HN 0.149 nan 8.300 nan 0.000 0.558 192 S N -0.942 114.947 115.700 0.314 0.000 2.517 192 S HA 0.068 4.537 4.470 -0.001 0.000 0.214 192 S C 1.416 176.006 174.600 -0.016 0.000 0.991 192 S CA 0.200 58.501 58.200 0.168 0.000 0.906 192 S CB 0.040 63.340 63.200 0.166 0.000 0.789 192 S HN 0.385 nan 8.310 nan 0.000 0.513 193 N N -0.245 118.383 118.700 -0.119 0.000 2.380 193 N HA 0.019 4.758 4.740 -0.001 0.000 0.227 193 N C -0.119 175.321 175.510 -0.115 0.000 1.139 193 N CA -0.013 52.917 53.050 -0.199 0.000 0.843 193 N CB 0.055 38.254 38.487 -0.480 0.000 1.327 193 N HN 0.296 nan 8.380 nan 0.000 0.470 194 H N 4.888 123.879 119.070 -0.131 0.000 2.848 194 H HA 0.079 4.635 4.556 -0.001 0.000 0.317 194 H C -1.382 173.930 175.328 -0.027 0.000 1.046 194 H CA -0.936 55.083 56.048 -0.048 0.000 1.470 194 H CB 1.535 31.301 29.762 0.007 0.000 1.483 194 H HN 0.028 nan 8.280 nan 0.000 0.548 195 P HA -0.182 nan 4.420 nan 0.000 0.217 195 P C 0.564 177.932 177.300 0.114 0.000 1.148 195 P CA 1.504 64.608 63.100 0.006 0.000 0.834 195 P CB 0.349 32.002 31.700 -0.079 0.000 0.783 196 K N -1.026 119.563 120.400 0.314 0.000 2.444 196 K HA 0.189 4.509 4.320 -0.001 0.000 0.193 196 K C 1.735 178.344 176.600 0.016 0.000 1.024 196 K CA 0.254 56.597 56.287 0.093 0.000 1.077 196 K CB 0.159 32.635 32.500 -0.040 0.000 0.833 196 K HN 0.261 nan 8.250 nan 0.000 0.517 197 L N -0.535 120.730 121.223 0.070 0.000 2.803 197 L HA 0.176 4.516 4.340 -0.001 0.000 0.246 197 L C 1.880 178.850 176.870 0.167 0.000 1.100 197 L CA 0.028 54.883 54.840 0.025 0.000 0.919 197 L CB 0.070 41.947 42.059 -0.303 0.000 1.285 197 L HN 0.031 nan 8.230 nan 0.000 0.522 198 I N 1.277 121.924 120.570 0.128 0.000 2.315 198 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 198 I C 1.567 177.751 176.117 0.112 0.000 1.125 198 I CA 1.426 62.800 61.300 0.122 0.000 1.392 198 I CB 0.113 38.143 38.000 0.049 0.000 1.065 198 I HN 0.396 nan 8.210 nan 0.000 0.424 199 N N 0.428 119.185 118.700 0.094 0.000 2.398 199 N HA 0.025 4.764 4.740 -0.001 0.000 0.188 199 N C 0.022 175.595 175.510 0.105 0.000 1.122 199 N CA 0.272 53.364 53.050 0.070 0.000 0.866 199 N CB -0.090 38.420 38.487 0.040 0.000 0.970 199 N HN 0.271 nan 8.380 nan 0.000 0.462 200 T N 3.675 118.345 114.554 0.193 0.000 2.834 200 T HA 0.144 4.494 4.350 -0.001 0.000 0.298 200 T C -2.217 172.595 174.700 0.185 0.000 0.966 200 T CA -0.836 61.389 62.100 0.208 0.000 1.141 200 T CB 1.330 70.409 68.868 0.353 0.000 0.905 200 T HN 0.142 nan 8.240 nan 0.000 0.535 201 P HA 0.254 nan 4.420 nan 0.000 0.279 201 P C -1.131 176.131 177.300 -0.063 0.000 1.239 201 P CA -0.685 62.418 63.100 0.004 0.000 0.789 201 P CB 0.753 32.450 31.700 -0.004 0.000 0.933 202 W N 2.142 123.249 121.300 -0.322 0.000 2.433 202 W HA 0.324 4.983 4.660 -0.001 0.000 0.315 202 W C 0.682 177.084 176.519 -0.194 0.000 1.087 202 W CA -0.383 56.763 57.345 -0.332 0.000 1.205 202 W CB -0.126 29.224 29.460 -0.183 0.000 1.288 202 W HN 0.481 nan 8.180 nan 0.000 0.504 203 Y N 1.107 121.530 120.300 0.204 0.000 2.458 203 Y HA 0.184 4.733 4.550 -0.001 0.000 0.256 203 Y C -0.136 175.909 175.900 0.241 0.000 1.159 203 Y CA -0.175 58.032 58.100 0.177 0.000 1.261 203 Y CB 0.556 39.096 38.460 0.133 0.000 1.119 203 Y HN 0.251 nan 8.280 nan 0.000 0.524 204 Y N 1.296 121.714 120.300 0.195 0.000 2.573 204 Y HA 0.221 4.770 4.550 -0.001 0.000 0.328 204 Y C -1.798 174.176 175.900 0.123 0.000 1.170 204 Y CA -1.838 56.355 58.100 0.155 0.000 1.078 204 Y CB 1.306 39.858 38.460 0.154 0.000 1.341 204 Y HN 0.121 nan 8.280 nan 0.000 0.459 205 D N 4.024 124.392 120.400 -0.055 0.000 2.596 205 D HA 0.326 4.966 4.640 -0.001 0.000 0.234 205 D C -2.763 173.596 176.300 0.098 0.000 1.181 205 D CA -1.965 52.108 54.000 0.122 0.000 0.856 205 D CB 2.608 43.589 40.800 0.302 0.000 1.498 205 D HN 0.216 nan 8.370 nan 0.000 0.446 206 P HA -0.160 nan 4.420 nan 0.000 0.220 206 P C 1.512 178.906 177.300 0.157 0.000 1.144 206 P CA 1.664 64.925 63.100 0.267 0.000 0.800 206 P CB 0.068 31.913 31.700 0.242 0.000 0.772 207 S N -1.285 114.446 115.700 0.051 0.000 2.515 207 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 207 S C 1.689 176.207 174.600 -0.136 0.000 0.987 207 S CA 0.576 58.757 58.200 -0.032 0.000 0.936 207 S CB -1.418 61.776 63.200 -0.010 0.000 0.766 207 S HN 0.123 nan 8.310 nan 0.000 0.528 208 L N 0.200 121.312 121.223 -0.186 0.000 2.376 208 L HA 0.090 4.430 4.340 -0.001 0.000 0.219 208 L C 0.902 177.638 176.870 -0.223 0.000 1.133 208 L CA 0.337 55.037 54.840 -0.234 0.000 0.816 208 L CB -0.560 41.217 42.059 -0.470 0.000 0.933 208 L HN 0.179 nan 8.230 nan 0.000 0.449 209 K N -0.026 120.096 120.400 -0.464 0.000 3.130 209 K HA -0.175 4.144 4.320 -0.001 0.000 0.282 209 K C -0.285 176.114 176.600 -0.334 0.000 1.145 209 K CA 0.937 56.683 56.287 -0.902 0.000 0.831 209 K CB -2.166 29.999 32.500 -0.557 0.000 1.226 209 K HN 0.342 nan 8.250 nan 0.000 0.478 210 L N 0.775 122.055 121.223 0.095 0.000 2.333 210 L HA 0.253 4.592 4.340 -0.001 0.000 0.280 210 L C 0.697 177.805 176.870 0.397 0.000 1.004 210 L CA -0.620 54.361 54.840 0.236 0.000 0.820 210 L CB 2.001 44.182 42.059 0.205 0.000 1.247 210 L HN -0.035 nan 8.230 nan 0.000 0.416 211 S N 4.205 120.082 115.700 0.295 0.000 2.516 211 S HA 0.468 4.938 4.470 -0.001 0.000 0.282 211 S C -0.455 174.130 174.600 -0.026 0.000 1.286 211 S CA 0.003 58.283 58.200 0.133 0.000 1.066 211 S CB 0.001 63.202 63.200 0.002 0.000 0.884 211 S HN 0.489 nan 8.310 nan 0.000 0.491 212 I N 3.552 124.058 120.570 -0.107 0.000 2.842 212 I HA 0.493 4.663 4.170 -0.001 0.000 0.297 212 I C -1.516 174.376 176.117 -0.376 0.000 1.380 212 I CA -0.388 60.748 61.300 -0.274 0.000 1.018 212 I CB 1.839 39.554 38.000 -0.475 0.000 1.311 212 I HN 0.620 nan 8.210 nan 0.000 0.439 213 E N 3.389 123.338 120.200 -0.418 0.000 2.383 213 E HA 0.342 4.691 4.350 -0.001 0.000 0.275 213 E C 0.305 176.607 176.600 -0.496 0.000 0.918 213 E CA -0.494 55.664 56.400 -0.404 0.000 0.764 213 E CB 2.006 31.715 29.700 0.014 0.000 1.252 213 E HN 0.801 nan 8.360 nan 0.000 0.449 214 G N 1.320 109.939 108.800 -0.301 0.000 2.469 214 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 214 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 214 G C 1.230 175.953 174.900 -0.296 0.000 1.136 214 G CA 1.009 46.020 45.100 -0.147 0.000 0.759 214 G HN 0.623 nan 8.290 nan 0.000 0.562 215 G N 0.050 108.515 108.800 -0.558 0.000 2.501 215 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.220 215 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.220 215 G C 1.343 176.178 174.900 -0.108 0.000 1.114 215 G CA 1.065 45.837 45.100 -0.547 0.000 0.757 215 G HN 0.385 nan 8.290 nan 0.000 0.559 216 D N -0.361 120.023 120.400 -0.026 0.000 2.354 216 D HA 0.064 4.704 4.640 -0.001 0.000 0.209 216 D C 0.651 177.083 176.300 0.220 0.000 1.015 216 D CA 0.162 54.273 54.000 0.184 0.000 0.867 216 D CB 0.749 41.619 40.800 0.116 0.000 0.933 216 D HN 0.081 nan 8.370 nan 0.000 0.520 217 V N 1.922 121.859 119.914 0.039 0.000 2.432 217 V HA 0.243 4.363 4.120 -0.001 0.000 0.275 217 V C -0.351 175.748 176.094 0.008 0.000 1.043 217 V CA -0.261 62.070 62.300 0.052 0.000 0.925 217 V CB 0.602 32.407 31.823 -0.030 0.000 0.985 217 V HN -0.148 nan 8.190 nan 0.000 0.466 218 F N 4.548 124.527 119.950 0.049 0.000 2.551 218 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 218 F C -0.122 175.767 175.800 0.148 0.000 1.089 218 F CA -1.019 57.079 58.000 0.164 0.000 0.915 218 F CB 2.059 41.264 39.000 0.342 0.000 1.186 218 F HN 0.188 nan 8.300 nan 0.000 0.456 219 I N 4.392 125.181 120.570 0.366 0.000 2.412 219 I HA 0.146 4.315 4.170 -0.001 0.000 0.279 219 I C 0.392 176.813 176.117 0.506 0.000 1.063 219 I CA -0.370 61.110 61.300 0.300 0.000 1.193 219 I CB -0.255 37.873 38.000 0.212 0.000 1.370 219 I HN 0.792 nan 8.210 nan 0.000 0.479 220 Y N 4.546 124.997 120.300 0.251 0.000 2.145 220 Y HA -0.257 4.292 4.550 -0.001 0.000 0.286 220 Y C 1.088 177.156 175.900 0.279 0.000 1.145 220 Y CA 0.848 59.104 58.100 0.259 0.000 1.148 220 Y CB 0.388 38.946 38.460 0.164 0.000 0.981 220 Y HN 0.700 nan 8.280 nan 0.000 0.507 221 N N -3.029 115.920 118.700 0.414 0.000 3.378 221 N HA 0.076 4.816 4.740 -0.001 0.000 0.294 221 N C -0.608 175.160 175.510 0.430 0.000 1.544 221 N CA -0.519 52.737 53.050 0.344 0.000 0.872 221 N CB -0.206 38.195 38.487 -0.144 0.000 1.670 221 N HN -0.283 nan 8.380 nan 0.000 0.551 222 N N -0.832 118.055 118.700 0.311 0.000 2.289 222 N HA -0.045 4.694 4.740 -0.001 0.000 0.184 222 N C -0.079 175.502 175.510 0.118 0.000 1.016 222 N CA 1.265 54.440 53.050 0.207 0.000 0.872 222 N CB -0.077 38.445 38.487 0.059 0.000 0.973 222 N HN 0.460 nan 8.380 nan 0.000 0.433 223 D N -1.063 119.439 120.400 0.171 0.000 2.324 223 D HA 0.063 4.703 4.640 -0.001 0.000 0.212 223 D C -0.017 176.453 176.300 0.284 0.000 0.984 223 D CA 0.871 54.972 54.000 0.169 0.000 0.885 223 D CB 0.198 41.035 40.800 0.062 0.000 0.996 223 D HN 0.053 nan 8.370 nan 0.000 0.505 224 T N 1.439 116.157 114.554 0.273 0.000 2.792 224 T HA 0.530 4.880 4.350 -0.001 0.000 0.280 224 T C 0.121 174.897 174.700 0.127 0.000 0.990 224 T CA -0.546 61.657 62.100 0.172 0.000 0.960 224 T CB 1.898 70.811 68.868 0.076 0.000 0.939 224 T HN -0.146 nan 8.240 nan 0.000 0.439 225 L N 2.750 123.954 121.223 -0.033 0.000 2.331 225 L HA 0.772 5.111 4.340 -0.001 0.000 0.275 225 L C -0.573 176.206 176.870 -0.151 0.000 1.022 225 L CA -1.170 53.577 54.840 -0.155 0.000 0.812 225 L CB 1.716 43.577 42.059 -0.330 0.000 1.257 225 L HN 0.311 nan 8.230 nan 0.000 0.435 226 V N 3.262 123.084 119.914 -0.152 0.000 2.483 226 V HA 0.466 4.585 4.120 -0.001 0.000 0.297 226 V C -0.400 175.687 176.094 -0.011 0.000 1.027 226 V CA -0.537 61.624 62.300 -0.233 0.000 0.855 226 V CB 2.255 33.649 31.823 -0.715 0.000 0.995 226 V HN 0.428 nan 8.190 nan 0.000 0.424 227 V N 3.597 123.515 119.914 0.008 0.000 2.588 227 V HA 0.722 4.842 4.120 -0.001 0.000 0.304 227 V C 0.699 176.857 176.094 0.107 0.000 1.042 227 V CA -0.514 61.826 62.300 0.067 0.000 0.877 227 V CB 1.963 33.777 31.823 -0.016 0.000 0.996 227 V HN 0.903 nan 8.190 nan 0.000 0.425 228 G N 2.407 111.300 108.800 0.153 0.000 2.503 228 G HA2 0.482 4.442 3.960 -0.001 0.000 0.257 228 G HA3 0.482 4.442 3.960 -0.001 0.000 0.257 228 G C -0.698 174.280 174.900 0.130 0.000 1.214 228 G CA -0.292 44.913 45.100 0.175 0.000 0.839 228 G HN 0.577 nan 8.290 nan 0.000 0.559 229 V N 2.011 122.016 119.914 0.151 0.000 2.293 229 V HA 0.507 4.627 4.120 -0.001 0.000 0.275 229 V C 0.298 176.443 176.094 0.084 0.000 1.021 229 V CA -0.133 62.224 62.300 0.094 0.000 0.815 229 V CB 0.203 32.105 31.823 0.132 0.000 1.025 229 V HN 1.089 nan 8.190 nan 0.000 0.448 230 S N 2.854 118.588 115.700 0.056 0.000 3.132 230 S HA 0.449 4.919 4.470 -0.001 0.000 0.322 230 S C 0.808 175.422 174.600 0.023 0.000 1.124 230 S CA -0.448 57.783 58.200 0.051 0.000 0.906 230 S CB 1.543 64.801 63.200 0.096 0.000 1.349 230 S HN 0.427 nan 8.310 nan 0.000 0.686 231 E N 0.208 120.423 120.200 0.026 0.000 2.274 231 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 231 E C 1.192 177.770 176.600 -0.037 0.000 0.996 231 E CA 0.620 57.031 56.400 0.019 0.000 0.840 231 E CB 0.076 29.810 29.700 0.057 0.000 0.772 231 E HN 0.396 nan 8.360 nan 0.000 0.491 232 R N -0.682 119.776 120.500 -0.070 0.000 2.279 232 R HA 0.168 4.507 4.340 -0.001 0.000 0.195 232 R C 0.274 176.537 176.300 -0.063 0.000 0.905 232 R CA 0.299 56.344 56.100 -0.092 0.000 1.044 232 R CB 0.662 30.897 30.300 -0.109 0.000 1.056 232 R HN -0.082 nan 8.270 nan 0.000 0.535 233 T N 1.891 116.427 114.554 -0.030 0.000 2.812 233 T HA 0.316 4.666 4.350 -0.001 0.000 0.282 233 T C -0.821 173.855 174.700 -0.041 0.000 0.990 233 T CA -0.711 61.360 62.100 -0.048 0.000 0.960 233 T CB 2.447 71.288 68.868 -0.044 0.000 0.948 233 T HN -0.086 nan 8.240 nan 0.000 0.438 234 D N 2.141 122.509 120.400 -0.054 0.000 2.193 234 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 234 D C 1.261 177.507 176.300 -0.089 0.000 1.034 234 D CA -0.719 53.245 54.000 -0.059 0.000 0.902 234 D CB 2.144 42.919 40.800 -0.042 0.000 1.182 234 D HN 0.252 nan 8.370 nan 0.000 0.436 235 L N 2.413 123.549 121.223 -0.143 0.000 2.013 235 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 235 L C 2.459 179.257 176.870 -0.120 0.000 1.073 235 L CA 1.907 56.618 54.840 -0.215 0.000 0.753 235 L CB -0.696 41.088 42.059 -0.458 0.000 0.890 235 L HN 0.496 nan 8.230 nan 0.000 0.432 236 Q N -2.373 117.372 119.800 -0.092 0.000 2.234 236 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 236 Q C 1.666 177.657 176.000 -0.014 0.000 0.980 236 Q CA 2.075 57.855 55.803 -0.039 0.000 0.869 236 Q CB -0.978 27.744 28.738 -0.026 0.000 0.912 236 Q HN 0.496 nan 8.270 nan 0.000 0.436 237 T N 1.229 115.766 114.554 -0.027 0.000 2.812 237 T HA -0.051 4.299 4.350 -0.001 0.000 0.264 237 T C 2.064 176.721 174.700 -0.072 0.000 1.042 237 T CA 1.277 63.370 62.100 -0.012 0.000 1.140 237 T CB -0.188 68.645 68.868 -0.058 0.000 0.870 237 T HN 0.149 nan 8.240 nan 0.000 0.445 238 V N 1.906 121.740 119.914 -0.135 0.000 2.343 238 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 238 V C 2.783 178.651 176.094 -0.377 0.000 1.051 238 V CA 1.999 64.144 62.300 -0.257 0.000 1.036 238 V CB -1.346 30.333 31.823 -0.240 0.000 0.654 238 V HN 0.520 nan 8.190 nan 0.000 0.451 239 T N 0.680 115.120 114.554 -0.190 0.000 2.720 239 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 239 T C 1.895 176.569 174.700 -0.044 0.000 1.037 239 T CA 1.893 63.961 62.100 -0.053 0.000 1.144 239 T CB -0.362 68.579 68.868 0.122 0.000 0.864 239 T HN 0.323 nan 8.240 nan 0.000 0.444 240 L N 1.038 122.265 121.223 0.007 0.000 2.093 240 L HA 0.118 4.458 4.340 -0.001 0.000 0.208 240 L C 2.107 179.029 176.870 0.087 0.000 1.085 240 L CA 1.356 56.239 54.840 0.070 0.000 0.755 240 L CB -0.923 41.225 42.059 0.148 0.000 0.904 240 L HN 0.179 nan 8.230 nan 0.000 0.435 241 L N 0.104 121.360 121.223 0.056 0.000 2.017 241 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 241 L C 2.525 179.364 176.870 -0.052 0.000 1.073 241 L CA 2.109 56.984 54.840 0.057 0.000 0.745 241 L CB -1.155 40.869 42.059 -0.058 0.000 0.894 241 L HN 0.265 nan 8.230 nan 0.000 0.432 242 A N -0.197 122.513 122.820 -0.183 0.000 1.908 242 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 242 A C 2.352 179.907 177.584 -0.048 0.000 1.181 242 A CA 2.177 54.113 52.037 -0.167 0.000 0.627 242 A CB -0.716 18.131 19.000 -0.255 0.000 0.818 242 A HN 0.535 nan 8.150 nan 0.000 0.445 243 K N 0.380 120.772 120.400 -0.013 0.000 2.032 243 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 243 K C 1.605 178.221 176.600 0.026 0.000 1.048 243 K CA 2.113 58.412 56.287 0.020 0.000 0.927 243 K CB -0.369 32.150 32.500 0.031 0.000 0.712 243 K HN 0.435 nan 8.250 nan 0.000 0.441 244 N N 0.512 119.238 118.700 0.043 0.000 2.188 244 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 244 N C 1.833 177.370 175.510 0.045 0.000 1.018 244 N CA 1.561 54.656 53.050 0.074 0.000 0.858 244 N CB -0.160 38.413 38.487 0.144 0.000 0.989 244 N HN 0.287 nan 8.380 nan 0.000 0.426 245 I N 0.247 120.793 120.570 -0.039 0.000 2.252 245 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 245 I C 1.967 178.038 176.117 -0.076 0.000 1.102 245 I CA 0.635 61.830 61.300 -0.175 0.000 1.385 245 I CB -0.129 37.732 38.000 -0.232 0.000 1.064 245 I HN -0.091 nan 8.210 nan 0.000 0.414 246 V N 1.131 121.031 119.914 -0.024 0.000 2.343 246 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 246 V C 2.690 178.795 176.094 0.018 0.000 1.051 246 V CA 1.974 64.278 62.300 0.005 0.000 1.036 246 V CB -0.964 30.871 31.823 0.020 0.000 0.654 246 V HN 0.506 nan 8.190 nan 0.000 0.451 247 A N -0.162 122.674 122.820 0.027 0.000 2.076 247 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 247 A C 1.466 179.083 177.584 0.055 0.000 1.160 247 A CA 1.166 53.226 52.037 0.039 0.000 0.653 247 A CB -0.565 18.462 19.000 0.045 0.000 0.801 247 A HN 0.552 nan 8.150 nan 0.000 0.455 248 N N 0.291 119.029 118.700 0.063 0.000 2.437 248 N HA 0.097 4.837 4.740 -0.001 0.000 0.243 248 N C 0.209 175.764 175.510 0.075 0.000 1.041 248 N CA -0.282 52.831 53.050 0.104 0.000 0.940 248 N CB 0.747 39.352 38.487 0.197 0.000 1.133 248 N HN 0.026 nan 8.380 nan 0.000 0.506 249 K N 2.673 123.115 120.400 0.070 0.000 2.283 249 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 249 K C 0.751 177.387 176.600 0.061 0.000 1.048 249 K CA 1.021 57.340 56.287 0.054 0.000 0.948 249 K CB 0.293 32.819 32.500 0.043 0.000 0.742 249 K HN 0.557 nan 8.250 nan 0.000 0.458 250 E N -0.082 120.172 120.200 0.090 0.000 2.371 250 E HA -0.022 4.328 4.350 -0.001 0.000 0.194 250 E C 0.369 177.036 176.600 0.112 0.000 1.012 250 E CA 0.000 56.459 56.400 0.098 0.000 0.860 250 E CB -0.157 29.614 29.700 0.118 0.000 0.811 250 E HN 0.112 nan 8.360 nan 0.000 0.502 251 C N 1.725 121.095 119.300 0.117 0.000 2.637 251 C HA 0.086 4.546 4.460 -0.001 0.000 0.418 251 C C 1.139 176.144 174.990 0.026 0.000 1.319 251 C CA -0.185 58.889 59.018 0.094 0.000 1.949 251 C CB -0.103 27.619 27.740 -0.029 0.000 2.639 251 C HN 0.396 nan 8.230 nan 0.000 0.594 252 E N 3.255 123.423 120.200 -0.052 0.000 2.498 252 E HA 0.086 4.436 4.350 -0.001 0.000 0.203 252 E C -0.317 176.205 176.600 -0.131 0.000 1.013 252 E CA -0.016 56.324 56.400 -0.100 0.000 0.927 252 E CB 0.196 29.823 29.700 -0.123 0.000 1.012 252 E HN 0.684 nan 8.360 nan 0.000 0.482 253 F N 1.870 121.843 119.950 0.039 0.000 2.518 253 F HA 0.054 4.581 4.527 -0.001 0.000 0.359 253 F C 1.676 177.480 175.800 0.007 0.000 1.118 253 F CA 0.446 58.463 58.000 0.029 0.000 1.287 253 F CB 0.739 39.737 39.000 -0.003 0.000 1.132 253 F HN -0.210 nan 8.300 nan 0.000 0.587 254 K N 1.380 121.899 120.400 0.198 0.000 2.380 254 K HA 0.199 4.519 4.320 -0.001 0.000 0.198 254 K C 0.273 176.935 176.600 0.103 0.000 1.070 254 K CA -0.133 56.221 56.287 0.112 0.000 1.040 254 K CB 1.007 33.548 32.500 0.070 0.000 0.903 254 K HN 0.499 nan 8.250 nan 0.000 0.549 255 R N 1.059 121.631 120.500 0.120 0.000 2.604 255 R HA 0.420 4.760 4.340 -0.001 0.000 0.270 255 R C -1.798 174.544 176.300 0.070 0.000 1.052 255 R CA -0.491 55.664 56.100 0.092 0.000 0.902 255 R CB 1.416 31.754 30.300 0.064 0.000 1.233 255 R HN -0.052 nan 8.270 nan 0.000 0.455 256 I N 3.630 124.257 120.570 0.095 0.000 2.498 256 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 256 I C -0.664 175.541 176.117 0.146 0.000 1.032 256 I CA -1.156 60.177 61.300 0.054 0.000 1.073 256 I CB 2.320 40.301 38.000 -0.033 0.000 1.251 256 I HN 0.254 nan 8.210 nan 0.000 0.426 257 V N 5.501 125.441 119.914 0.043 0.000 2.357 257 V HA 0.569 4.688 4.120 -0.001 0.000 0.284 257 V C 0.354 176.521 176.094 0.122 0.000 1.018 257 V CA -0.517 61.819 62.300 0.060 0.000 0.841 257 V CB 1.478 33.230 31.823 -0.118 0.000 0.991 257 V HN 0.822 nan 8.190 nan 0.000 0.437 258 A N 6.683 129.693 122.820 0.316 0.000 2.309 258 A HA 0.852 5.172 4.320 -0.001 0.000 0.298 258 A C -0.532 177.325 177.584 0.455 0.000 1.165 258 A CA -0.384 51.879 52.037 0.377 0.000 0.821 258 A CB 0.397 19.700 19.000 0.505 0.000 1.102 258 A HN 0.782 nan 8.150 nan 0.000 0.500 259 I N 2.271 123.054 120.570 0.355 0.000 2.447 259 I HA 0.174 4.344 4.170 -0.001 0.000 0.287 259 I C -0.299 176.014 176.117 0.326 0.000 1.023 259 I CA -0.657 60.861 61.300 0.363 0.000 1.083 259 I CB 1.943 40.105 38.000 0.270 0.000 1.245 259 I HN 0.742 nan 8.210 nan 0.000 0.434 260 N N 5.711 124.571 118.700 0.266 0.000 2.497 260 N HA 0.435 5.175 4.740 -0.001 0.000 0.271 260 N C -0.809 174.715 175.510 0.024 0.000 1.142 260 N CA -0.197 52.967 53.050 0.189 0.000 0.965 260 N CB 0.961 39.507 38.487 0.098 0.000 1.077 260 N HN 0.407 nan 8.380 nan 0.000 0.462 261 V N 1.255 121.119 119.914 -0.084 0.000 3.102 261 V HA 0.760 4.879 4.120 -0.001 0.000 0.312 261 V C -2.626 173.133 176.094 -0.559 0.000 1.135 261 V CA -2.609 59.441 62.300 -0.418 0.000 1.022 261 V CB 1.634 33.270 31.823 -0.311 0.000 1.056 261 V HN 0.509 nan 8.190 nan 0.000 0.436 262 P HA 0.153 nan 4.420 nan 0.000 0.266 262 P C -0.483 176.649 177.300 -0.280 0.000 1.195 262 P CA 0.104 62.750 63.100 -0.757 0.000 0.768 262 P CB 0.236 31.005 31.700 -1.552 0.000 0.838 263 K N 2.726 123.167 120.400 0.068 0.000 3.165 263 K HA 0.117 4.437 4.320 -0.001 0.000 0.259 263 K C -0.619 176.203 176.600 0.371 0.000 1.282 263 K CA -0.075 56.315 56.287 0.170 0.000 1.259 263 K CB -0.307 32.256 32.500 0.104 0.000 1.546 263 K HN 0.472 nan 8.250 nan 0.000 0.384 264 W N 1.397 122.756 121.300 0.099 0.000 2.287 264 W HA 0.065 4.724 4.660 -0.001 0.000 0.313 264 W C 1.781 178.338 176.519 0.065 0.000 1.267 264 W CA -0.869 56.545 57.345 0.116 0.000 1.201 264 W CB 0.261 29.865 29.460 0.240 0.000 1.196 264 W HN 0.296 nan 8.180 nan 0.000 0.536 265 T N -1.657 113.022 114.554 0.210 0.000 2.929 265 T HA -0.247 4.103 4.350 -0.001 0.000 0.271 265 T C 1.051 175.775 174.700 0.040 0.000 1.085 265 T CA 1.618 63.775 62.100 0.094 0.000 1.125 265 T CB -0.103 68.784 68.868 0.032 0.000 0.874 265 T HN 0.483 nan 8.240 nan 0.000 0.494 266 N N 0.972 119.724 118.700 0.086 0.000 2.280 266 N HA 0.097 4.837 4.740 -0.001 0.000 0.192 266 N C 0.283 175.748 175.510 -0.075 0.000 1.109 266 N CA -0.068 52.964 53.050 -0.030 0.000 0.855 266 N CB 0.135 38.597 38.487 -0.041 0.000 0.974 266 N HN 0.433 nan 8.380 nan 0.000 0.482 267 L N 2.032 123.288 121.223 0.054 0.000 2.511 267 L HA 0.296 4.636 4.340 -0.001 0.000 0.252 267 L C 1.141 178.082 176.870 0.118 0.000 1.542 267 L CA -0.324 54.467 54.840 -0.081 0.000 0.822 267 L CB 1.226 43.122 42.059 -0.272 0.000 1.050 267 L HN -0.036 nan 8.230 nan 0.000 0.516 268 M N -1.896 117.666 119.600 -0.063 0.000 2.558 268 M HA 0.196 4.676 4.480 -0.001 0.000 0.255 268 M C -0.179 175.927 176.300 -0.323 0.000 1.113 268 M CA 1.091 56.277 55.300 -0.191 0.000 1.097 268 M CB -1.103 31.275 32.600 -0.370 0.000 1.426 268 M HN 0.296 nan 8.290 nan 0.000 0.488 269 H N -0.792 118.344 119.070 0.109 0.000 2.894 269 H HA 0.421 4.977 4.556 -0.000 0.000 0.368 269 H C 0.549 176.044 175.328 0.278 0.000 1.181 269 H CA -0.869 55.264 56.048 0.143 0.000 1.146 269 H CB 1.439 31.241 29.762 0.067 0.000 1.839 269 H HN 0.006 nan 8.280 nan 0.000 0.557 270 L N 1.239 122.739 121.223 0.462 0.000 2.081 270 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 270 L C 1.402 178.575 176.870 0.506 0.000 1.080 270 L CA 2.091 57.219 54.840 0.481 0.000 0.754 270 L CB -0.610 41.682 42.059 0.389 0.000 0.893 270 L HN 0.847 nan 8.230 nan 0.000 0.433 271 D N -2.083 118.635 120.400 0.530 0.000 2.378 271 D HA -0.123 4.516 4.640 -0.001 0.000 0.227 271 D C 1.502 177.928 176.300 0.211 0.000 1.012 271 D CA 1.019 55.314 54.000 0.491 0.000 0.905 271 D CB -0.914 40.090 40.800 0.340 0.000 0.895 271 D HN 0.568 nan 8.370 nan 0.000 0.532 272 T N -5.592 109.001 114.554 0.065 0.000 3.069 272 T HA 0.223 4.573 4.350 -0.001 0.000 0.252 272 T C 0.914 175.250 174.700 -0.607 0.000 1.053 272 T CA -0.463 61.460 62.100 -0.296 0.000 0.964 272 T CB -0.523 68.061 68.868 -0.473 0.000 1.005 272 T HN 0.265 nan 8.240 nan 0.000 0.532 273 W N 0.303 121.684 121.300 0.134 0.000 3.231 273 W HA 0.645 5.304 4.660 -0.000 0.000 0.234 273 W C -0.437 176.279 176.519 0.329 0.000 1.099 273 W CA -0.724 56.716 57.345 0.158 0.000 1.467 273 W CB 0.963 30.483 29.460 0.100 0.000 0.800 273 W HN 0.157 nan 8.180 nan 0.000 0.739 274 L N 1.661 123.175 121.223 0.485 0.000 2.588 274 L HA 0.633 4.973 4.340 -0.001 0.000 0.263 274 L C -0.548 176.489 176.870 0.277 0.000 0.935 274 L CA -0.213 54.855 54.840 0.380 0.000 0.891 274 L CB 1.295 43.517 42.059 0.272 0.000 1.318 274 L HN -0.048 nan 8.230 nan 0.000 0.409 275 T N 1.889 116.645 114.554 0.336 0.000 2.896 275 T HA 0.631 4.980 4.350 -0.001 0.000 0.297 275 T C -0.600 174.283 174.700 0.305 0.000 1.108 275 T CA -0.712 61.631 62.100 0.405 0.000 1.004 275 T CB 1.677 70.800 68.868 0.426 0.000 1.159 275 T HN 0.799 nan 8.240 nan 0.000 0.499 276 M N 2.922 122.641 119.600 0.198 0.000 2.167 276 M HA 0.482 4.962 4.480 -0.001 0.000 0.333 276 M C -0.920 175.278 176.300 -0.169 0.000 1.030 276 M CA -0.927 54.211 55.300 -0.271 0.000 0.963 276 M CB 0.599 32.889 32.600 -0.516 0.000 1.589 276 M HN 0.736 nan 8.290 nan 0.000 0.431 277 L N 2.537 123.612 121.223 -0.247 0.000 2.817 277 L HA 0.427 4.767 4.340 -0.001 0.000 0.248 277 L C -0.017 176.763 176.870 -0.150 0.000 1.133 277 L CA -0.060 54.705 54.840 -0.125 0.000 0.935 277 L CB 0.313 42.323 42.059 -0.081 0.000 1.266 277 L HN 0.642 nan 8.230 nan 0.000 0.535 278 D N -0.992 119.269 120.400 -0.232 0.000 2.643 278 D HA 0.191 4.831 4.640 -0.001 0.000 0.283 278 D C 0.339 176.538 176.300 -0.169 0.000 1.242 278 D CA -0.502 53.398 54.000 -0.166 0.000 0.863 278 D CB 1.634 42.361 40.800 -0.122 0.000 1.382 278 D HN -0.261 nan 8.370 nan 0.000 0.444 279 K N -0.387 119.972 120.400 -0.069 0.000 2.173 279 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 279 K C 0.459 177.135 176.600 0.127 0.000 1.046 279 K CA 1.942 58.300 56.287 0.119 0.000 0.929 279 K CB 0.010 32.583 32.500 0.122 0.000 0.720 279 K HN 0.386 nan 8.250 nan 0.000 0.453 280 D N -0.990 119.410 120.400 0.001 0.000 2.651 280 D HA 0.064 4.703 4.640 -0.001 0.000 0.280 280 D C -0.613 175.694 176.300 0.011 0.000 1.496 280 D CA -0.264 53.776 54.000 0.066 0.000 0.792 280 D CB 0.076 40.953 40.800 0.128 0.000 1.144 280 D HN -0.102 nan 8.370 nan 0.000 0.470 281 K N 0.440 120.686 120.400 -0.257 0.000 2.244 281 K HA 0.542 4.862 4.320 -0.001 0.000 0.260 281 K C -1.144 175.186 176.600 -0.450 0.000 0.951 281 K CA -0.613 55.572 56.287 -0.169 0.000 0.826 281 K CB 1.671 34.112 32.500 -0.099 0.000 1.108 281 K HN -0.132 nan 8.250 nan 0.000 0.433 282 F N 1.821 121.792 119.950 0.034 0.000 2.563 282 F HA 0.430 4.957 4.527 -0.000 0.000 0.316 282 F C -0.564 175.317 175.800 0.135 0.000 1.076 282 F CA -1.186 56.850 58.000 0.061 0.000 0.921 282 F CB 1.320 40.337 39.000 0.029 0.000 1.209 282 F HN 0.209 nan 8.300 nan 0.000 0.462 283 L N 4.476 125.891 121.223 0.321 0.000 2.313 283 L HA 0.625 4.965 4.340 -0.001 0.000 0.283 283 L C -1.248 175.848 176.870 0.377 0.000 1.013 283 L CA -0.768 54.235 54.840 0.271 0.000 0.816 283 L CB 0.819 42.967 42.059 0.148 0.000 1.236 283 L HN 0.589 nan 8.230 nan 0.000 0.419 284 Y N 1.602 122.020 120.300 0.196 0.000 2.615 284 Y HA 0.746 5.296 4.550 -0.001 0.000 0.341 284 Y C -1.030 175.012 175.900 0.237 0.000 1.089 284 Y CA -1.153 57.100 58.100 0.255 0.000 1.049 284 Y CB 1.413 40.036 38.460 0.272 0.000 1.296 284 Y HN 0.538 nan 8.280 nan 0.000 0.470 285 S N 2.282 118.084 115.700 0.170 0.000 2.429 285 S HA 0.422 4.892 4.470 -0.001 0.000 0.302 285 S C -2.133 172.565 174.600 0.162 0.000 1.115 285 S CA -1.823 56.395 58.200 0.029 0.000 1.095 285 S CB 1.052 64.325 63.200 0.122 0.000 0.987 285 S HN 0.611 nan 8.310 nan 0.000 0.474 286 P HA -0.036 nan 4.420 nan 0.000 0.221 286 P C 1.098 178.493 177.300 0.159 0.000 1.145 286 P CA 0.884 64.108 63.100 0.206 0.000 0.795 286 P CB 0.012 31.771 31.700 0.099 0.000 0.775 287 I N -0.892 119.758 120.570 0.132 0.000 2.423 287 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 287 I C 1.944 177.994 176.117 -0.110 0.000 1.151 287 I CA 1.285 62.639 61.300 0.090 0.000 1.421 287 I CB -0.428 37.687 38.000 0.190 0.000 1.079 287 I HN -0.045 nan 8.210 nan 0.000 0.431 288 A N 0.016 122.709 122.820 -0.212 0.000 2.275 288 A HA 0.002 4.322 4.320 -0.001 0.000 0.212 288 A C 1.708 178.911 177.584 -0.636 0.000 1.201 288 A CA 0.184 51.763 52.037 -0.764 0.000 0.843 288 A CB -0.389 17.826 19.000 -1.309 0.000 0.873 288 A HN 0.302 nan 8.150 nan 0.000 0.492 289 N N 1.606 120.228 118.700 -0.129 0.000 2.069 289 N HA -0.166 4.573 4.740 -0.001 0.000 0.196 289 N C 0.462 175.959 175.510 -0.022 0.000 1.024 289 N CA 1.889 54.980 53.050 0.068 0.000 0.869 289 N CB -0.206 38.358 38.487 0.129 0.000 1.035 289 N HN 0.452 nan 8.380 nan 0.000 0.434 290 D N -0.766 119.574 120.400 -0.099 0.000 2.339 290 D HA 0.086 4.726 4.640 -0.001 0.000 0.217 290 D C 1.320 177.513 176.300 -0.178 0.000 1.050 290 D CA 0.102 54.040 54.000 -0.103 0.000 0.856 290 D CB 0.456 41.215 40.800 -0.069 0.000 0.922 290 D HN 0.097 nan 8.370 nan 0.000 0.518 291 V N -0.148 119.585 119.914 -0.302 0.000 3.212 291 V HA 0.107 4.227 4.120 -0.001 0.000 0.244 291 V C 0.833 176.709 176.094 -0.365 0.000 1.151 291 V CA -0.082 62.004 62.300 -0.358 0.000 1.119 291 V CB -0.132 31.392 31.823 -0.497 0.000 0.838 291 V HN 0.048 nan 8.190 nan 0.000 0.470 292 F N 2.227 121.978 119.950 -0.333 0.000 2.612 292 F HA 0.126 4.653 4.527 -0.001 0.000 0.389 292 F C 0.592 175.912 175.800 -0.800 0.000 1.055 292 F CA 0.945 58.666 58.000 -0.466 0.000 1.232 292 F CB 0.140 38.947 39.000 -0.322 0.000 1.044 292 F HN 0.040 nan 8.300 nan 0.000 0.560 293 K N 4.458 124.370 120.400 -0.813 0.000 2.508 293 K HA 0.626 4.946 4.320 -0.001 0.000 0.260 293 K C -1.777 174.021 176.600 -1.336 0.000 0.949 293 K CA -0.663 54.956 56.287 -1.113 0.000 0.834 293 K CB 1.659 33.705 32.500 -0.756 0.000 1.365 293 K HN 0.447 nan 8.250 nan 0.000 0.437 294 F N 0.991 120.541 119.950 -0.667 0.000 2.603 294 F HA 0.641 5.167 4.527 -0.000 0.000 0.317 294 F C -0.571 174.803 175.800 -0.709 0.000 1.066 294 F CA -0.817 56.865 58.000 -0.531 0.000 0.941 294 F CB 1.552 40.382 39.000 -0.283 0.000 1.291 294 F HN 0.267 nan 8.300 nan 0.000 0.472 295 W N 0.550 121.927 121.300 0.129 0.000 3.127 295 W HA 0.345 5.005 4.660 -0.001 0.000 0.330 295 W C -1.417 175.083 176.519 -0.033 0.000 1.187 295 W CA -0.598 56.739 57.345 -0.014 0.000 1.198 295 W CB 2.250 31.659 29.460 -0.085 0.000 1.408 295 W HN 0.353 nan 8.180 nan 0.000 0.529 296 D N 0.948 121.406 120.400 0.098 0.000 2.350 296 D HA 0.391 5.031 4.640 -0.001 0.000 0.245 296 D C -1.414 174.834 176.300 -0.086 0.000 1.036 296 D CA -0.447 53.582 54.000 0.048 0.000 0.848 296 D CB 2.372 43.182 40.800 0.016 0.000 1.307 296 D HN 0.133 nan 8.370 nan 0.000 0.469 297 Y N 0.651 120.983 120.300 0.053 0.000 2.331 297 Y HA 0.154 4.704 4.550 -0.000 0.000 0.334 297 Y C 0.115 176.029 175.900 0.024 0.000 0.960 297 Y CA -0.959 57.162 58.100 0.034 0.000 1.130 297 Y CB 1.529 40.000 38.460 0.019 0.000 1.164 297 Y HN 0.130 nan 8.280 nan 0.000 0.458 298 D N 4.123 124.610 120.400 0.145 0.000 2.380 298 D HA 0.182 4.822 4.640 -0.001 0.000 0.230 298 D C 0.296 176.655 176.300 0.099 0.000 1.154 298 D CA 0.113 54.169 54.000 0.095 0.000 0.859 298 D CB 0.937 41.770 40.800 0.055 0.000 1.045 298 D HN 0.656 nan 8.370 nan 0.000 0.495 299 L N 2.980 124.257 121.223 0.089 0.000 2.591 299 L HA 0.041 4.380 4.340 -0.001 0.000 0.228 299 L C 1.541 178.443 176.870 0.053 0.000 1.133 299 L CA -0.033 54.849 54.840 0.070 0.000 0.880 299 L CB 0.255 42.355 42.059 0.068 0.000 1.033 299 L HN 0.312 nan 8.230 nan 0.000 0.450 300 V N -1.127 118.816 119.914 0.049 0.000 2.721 300 V HA 0.072 4.191 4.120 -0.001 0.000 0.236 300 V C 1.049 177.162 176.094 0.031 0.000 1.116 300 V CA 0.713 63.035 62.300 0.036 0.000 1.148 300 V CB 0.006 31.848 31.823 0.031 0.000 0.886 300 V HN 0.405 nan 8.190 nan 0.000 0.490 301 N N 0.650 119.368 118.700 0.030 0.000 2.401 301 N HA 0.210 4.950 4.740 -0.001 0.000 0.264 301 N C 0.978 176.504 175.510 0.028 0.000 1.238 301 N CA 0.639 53.704 53.050 0.025 0.000 0.889 301 N CB 1.223 39.721 38.487 0.019 0.000 1.196 301 N HN 0.478 nan 8.380 nan 0.000 0.511 302 G N -0.393 108.429 108.800 0.037 0.000 3.277 302 G HA2 0.442 4.401 3.960 -0.001 0.000 0.243 302 G HA3 0.442 4.401 3.960 -0.001 0.000 0.243 302 G C 0.810 175.734 174.900 0.040 0.000 1.107 302 G CA 0.173 45.298 45.100 0.041 0.000 0.771 302 G HN 0.447 nan 8.290 nan 0.000 0.544 303 G N -0.860 107.960 108.800 0.034 0.000 2.725 303 G HA2 0.221 4.181 3.960 -0.001 0.000 0.220 303 G HA3 0.221 4.181 3.960 -0.001 0.000 0.220 303 G C 1.045 175.966 174.900 0.034 0.000 1.357 303 G CA -0.045 45.073 45.100 0.030 0.000 0.866 303 G HN 1.100 nan 8.290 nan 0.000 0.548 304 A N -0.733 122.105 122.820 0.030 0.000 2.067 304 A HA 0.335 4.654 4.320 -0.001 0.000 0.219 304 A C 1.159 178.765 177.584 0.036 0.000 1.158 304 A CA 2.169 54.224 52.037 0.030 0.000 0.661 304 A CB -0.128 18.887 19.000 0.024 0.000 0.801 304 A HN 0.671 nan 8.150 nan 0.000 0.452 305 E N 0.217 120.443 120.200 0.043 0.000 3.108 305 E HA 0.234 4.584 4.350 -0.001 0.000 0.228 305 E C -2.825 173.823 176.600 0.079 0.000 1.176 305 E CA -2.045 54.388 56.400 0.055 0.000 0.881 305 E CB 0.911 30.637 29.700 0.044 0.000 1.354 305 E HN 0.200 nan 8.360 nan 0.000 0.400 306 P HA -0.086 nan 4.420 nan 0.000 0.264 306 P C -0.451 176.973 177.300 0.207 0.000 1.183 306 P CA 0.330 63.523 63.100 0.155 0.000 0.763 306 P CB 0.602 32.430 31.700 0.213 0.000 0.807 307 Q N 3.744 123.593 119.800 0.082 0.000 2.257 307 Q HA 0.393 4.732 4.340 -0.001 0.000 0.262 307 Q C -2.281 173.533 176.000 -0.310 0.000 0.997 307 Q CA -2.265 53.531 55.803 -0.011 0.000 0.873 307 Q CB 0.917 29.642 28.738 -0.021 0.000 1.312 307 Q HN 0.344 nan 8.270 nan 0.000 0.450 308 P HA 0.105 nan 4.420 nan 0.000 0.276 308 P C -0.626 176.535 177.300 -0.232 0.000 1.253 308 P CA -0.063 62.538 63.100 -0.832 0.000 0.766 308 P CB 0.585 31.826 31.700 -0.766 0.000 0.845 309 V N 4.507 124.336 119.914 -0.142 0.000 2.370 309 V HA 0.164 4.283 4.120 -0.001 0.000 0.283 309 V C 0.845 176.989 176.094 0.084 0.000 1.023 309 V CA -0.684 61.618 62.300 0.003 0.000 0.857 309 V CB 0.971 32.775 31.823 -0.032 0.000 0.985 309 V HN 0.504 nan 8.190 nan 0.000 0.443 310 E N 3.686 123.945 120.200 0.099 0.000 2.465 310 E HA -0.016 4.333 4.350 -0.001 0.000 0.260 310 E C -0.085 176.460 176.600 -0.091 0.000 0.980 310 E CA 0.155 56.507 56.400 -0.080 0.000 0.927 310 E CB 0.423 30.063 29.700 -0.100 0.000 0.934 310 E HN 0.548 nan 8.360 nan 0.000 0.459 311 N N 2.084 120.707 118.700 -0.129 0.000 2.479 311 N HA 0.146 4.886 4.740 -0.001 0.000 0.261 311 N C 0.143 175.635 175.510 -0.030 0.000 0.979 311 N CA -0.246 52.775 53.050 -0.049 0.000 0.930 311 N CB 1.609 40.088 38.487 -0.013 0.000 1.172 311 N HN 0.561 nan 8.380 nan 0.000 0.499 312 G N 3.081 111.856 108.800 -0.042 0.000 2.920 312 G HA2 0.086 4.046 3.960 -0.001 0.000 0.208 312 G HA3 0.086 4.046 3.960 -0.001 0.000 0.208 312 G C 0.799 175.700 174.900 0.002 0.000 1.159 312 G CA -0.007 45.070 45.100 -0.038 0.000 0.784 312 G HN 0.506 nan 8.290 nan 0.000 0.535 313 L N 1.757 122.991 121.223 0.019 0.000 2.461 313 L HA 0.233 4.573 4.340 -0.001 0.000 0.272 313 L C -1.451 175.467 176.870 0.081 0.000 1.197 313 L CA -1.638 53.199 54.840 -0.005 0.000 0.836 313 L CB 0.659 42.663 42.059 -0.091 0.000 1.105 313 L HN 0.015 nan 8.230 nan 0.000 0.477 314 P HA 0.002 nan 4.420 nan 0.000 0.274 314 P C 0.587 177.895 177.300 0.013 0.000 1.256 314 P CA -0.600 62.536 63.100 0.060 0.000 0.795 314 P CB 0.994 32.688 31.700 -0.010 0.000 1.038 315 L N 1.254 122.496 121.223 0.032 0.000 2.021 315 L HA -0.223 4.116 4.340 -0.001 0.000 0.215 315 L C 2.475 179.133 176.870 -0.353 0.000 1.074 315 L CA 2.126 56.841 54.840 -0.207 0.000 0.760 315 L CB -1.367 40.533 42.059 -0.265 0.000 0.889 315 L HN 0.547 nan 8.230 nan 0.000 0.433 316 E N -1.117 118.930 120.200 -0.256 0.000 2.085 316 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 316 E C 2.050 178.514 176.600 -0.226 0.000 0.994 316 E CA 1.227 57.483 56.400 -0.240 0.000 0.801 316 E CB -0.493 29.115 29.700 -0.152 0.000 0.743 316 E HN 0.644 nan 8.360 nan 0.000 0.453 317 G N 1.193 109.880 108.800 -0.189 0.000 2.422 317 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 317 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 317 G C 1.527 176.285 174.900 -0.237 0.000 1.140 317 G CA 0.691 45.689 45.100 -0.170 0.000 0.775 317 G HN 0.321 nan 8.290 nan 0.000 0.545 318 L N 0.246 121.253 121.223 -0.360 0.000 2.046 318 L HA 0.108 4.448 4.340 -0.001 0.000 0.208 318 L C 2.640 179.244 176.870 -0.443 0.000 1.077 318 L CA 1.363 55.898 54.840 -0.510 0.000 0.747 318 L CB -0.241 41.189 42.059 -1.049 0.000 0.896 318 L HN 0.172 nan 8.230 nan 0.000 0.432 319 L N -0.683 120.259 121.223 -0.468 0.000 2.093 319 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 319 L C 2.695 179.428 176.870 -0.228 0.000 1.085 319 L CA 1.636 56.225 54.840 -0.417 0.000 0.755 319 L CB -0.603 41.040 42.059 -0.693 0.000 0.904 319 L HN 0.471 nan 8.230 nan 0.000 0.435 320 Q N 0.140 119.821 119.800 -0.200 0.000 2.170 320 Q HA -0.212 4.127 4.340 -0.001 0.000 0.203 320 Q C 2.241 178.182 176.000 -0.098 0.000 0.976 320 Q CA 1.871 57.607 55.803 -0.111 0.000 0.858 320 Q CB 0.005 28.684 28.738 -0.099 0.000 0.907 320 Q HN 0.520 nan 8.270 nan 0.000 0.433 321 S N -0.879 114.741 115.700 -0.132 0.000 2.515 321 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 321 S C 1.646 176.191 174.600 -0.093 0.000 0.987 321 S CA 0.641 58.775 58.200 -0.110 0.000 0.936 321 S CB -0.193 62.927 63.200 -0.132 0.000 0.766 321 S HN 0.478 nan 8.310 nan 0.000 0.528 322 I N 1.232 121.749 120.570 -0.088 0.000 2.556 322 I HA 0.155 4.324 4.170 -0.001 0.000 0.251 322 I C 2.231 178.326 176.117 -0.036 0.000 1.105 322 I CA 0.869 62.146 61.300 -0.038 0.000 1.436 322 I CB -0.130 37.893 38.000 0.037 0.000 1.139 322 I HN 0.354 nan 8.210 nan 0.000 0.438 323 I N -2.166 118.393 120.570 -0.019 0.000 3.860 323 I HA 0.198 4.368 4.170 -0.001 0.000 0.319 323 I C -0.176 175.904 176.117 -0.061 0.000 1.279 323 I CA 0.096 61.358 61.300 -0.063 0.000 1.220 323 I CB -0.109 37.913 38.000 0.037 0.000 1.027 323 I HN 0.203 nan 8.210 nan 0.000 0.428 324 N N 2.986 121.658 118.700 -0.047 0.000 2.738 324 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 324 N C -0.398 175.105 175.510 -0.012 0.000 1.047 324 N CA 1.117 54.145 53.050 -0.037 0.000 0.707 324 N CB -1.072 37.388 38.487 -0.045 0.000 0.937 324 N HN 0.726 nan 8.380 nan 0.000 0.545 325 K N -0.063 120.338 120.400 0.000 0.000 2.598 325 K HA 0.181 4.501 4.320 -0.001 0.000 0.271 325 K C -0.931 175.684 176.600 0.024 0.000 0.947 325 K CA -0.693 55.608 56.287 0.023 0.000 0.854 325 K CB 1.870 34.402 32.500 0.054 0.000 1.401 325 K HN 0.082 nan 8.250 nan 0.000 0.415 326 K N 4.171 124.584 120.400 0.022 0.000 2.416 326 K HA 0.163 4.483 4.320 -0.001 0.000 0.283 326 K C -2.116 174.514 176.600 0.051 0.000 1.037 326 K CA -1.122 55.173 56.287 0.014 0.000 0.995 326 K CB 0.557 33.064 32.500 0.011 0.000 0.938 326 K HN 0.264 nan 8.250 nan 0.000 0.475 327 P HA 0.085 nan 4.420 nan 0.000 0.279 327 P C -0.979 176.397 177.300 0.125 0.000 1.252 327 P CA -0.534 62.649 63.100 0.138 0.000 0.811 327 P CB 1.179 32.867 31.700 -0.020 0.000 1.035 328 V N 3.091 123.133 119.914 0.214 0.000 2.357 328 V HA 0.265 4.384 4.120 -0.001 0.000 0.284 328 V C 0.413 176.639 176.094 0.219 0.000 1.018 328 V CA -0.538 61.855 62.300 0.155 0.000 0.841 328 V CB 0.968 32.860 31.823 0.115 0.000 0.991 328 V HN 0.379 nan 8.190 nan 0.000 0.437 329 L N 6.586 127.909 121.223 0.167 0.000 2.265 329 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 329 L C -0.496 176.579 176.870 0.341 0.000 1.033 329 L CA -0.233 54.747 54.840 0.233 0.000 0.814 329 L CB 1.312 43.383 42.059 0.020 0.000 1.203 329 L HN 0.507 nan 8.230 nan 0.000 0.423 330 I N 6.157 126.937 120.570 0.350 0.000 2.321 330 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 330 I C -2.103 174.080 176.117 0.109 0.000 0.998 330 I CA -1.874 59.549 61.300 0.206 0.000 1.227 330 I CB 1.572 39.634 38.000 0.103 0.000 1.368 330 I HN 0.341 nan 8.210 nan 0.000 0.466 331 P HA 0.228 nan 4.420 nan 0.000 0.288 331 P C -0.329 176.848 177.300 -0.205 0.000 1.267 331 P CA -0.482 62.371 63.100 -0.412 0.000 0.815 331 P CB 1.242 32.786 31.700 -0.262 0.000 0.989 332 I N 2.310 122.748 120.570 -0.220 0.000 2.845 332 I HA -0.126 4.044 4.170 -0.001 0.000 0.296 332 I C 1.724 177.820 176.117 -0.034 0.000 1.216 332 I CA 1.218 62.476 61.300 -0.071 0.000 1.438 332 I CB -1.115 36.859 38.000 -0.043 0.000 1.342 332 I HN 0.782 nan 8.210 nan 0.000 0.577 333 A N 4.161 126.985 122.820 0.008 0.000 3.396 333 A HA -0.118 4.202 4.320 -0.001 0.000 0.267 333 A C 1.075 178.665 177.584 0.011 0.000 1.139 333 A CA 1.650 53.700 52.037 0.021 0.000 1.115 333 A CB -2.044 16.972 19.000 0.028 0.000 1.133 333 A HN 2.389 nan 8.150 nan 0.000 0.920 334 G N -1.785 107.013 108.800 -0.003 0.000 2.829 334 G HA2 0.167 4.126 3.960 -0.001 0.000 0.628 334 G HA3 0.167 4.126 3.960 -0.001 0.000 0.628 334 G C -0.586 174.321 174.900 0.013 0.000 1.412 334 G CA 0.072 45.175 45.100 0.005 0.000 0.864 334 G HN 1.241 nan 8.290 nan 0.000 0.544 335 E N 0.836 121.050 120.200 0.023 0.000 2.465 335 E HA 0.390 4.740 4.350 -0.001 0.000 0.260 335 E C 1.478 178.094 176.600 0.027 0.000 0.980 335 E CA 1.507 57.925 56.400 0.030 0.000 0.927 335 E CB 0.467 30.188 29.700 0.035 0.000 0.934 335 E HN 2.214 nan 8.360 nan 0.000 0.459 336 G N 2.151 110.968 108.800 0.029 0.000 2.179 336 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 336 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 336 G C 0.589 175.504 174.900 0.026 0.000 0.977 336 G CA 0.283 45.399 45.100 0.027 0.000 0.641 336 G HN 0.838 nan 8.290 nan 0.000 0.533 337 A N 0.397 123.232 122.820 0.025 0.000 2.507 337 A HA 0.598 4.918 4.320 -0.001 0.000 0.235 337 A C 1.201 178.803 177.584 0.030 0.000 1.070 337 A CA 1.171 53.224 52.037 0.026 0.000 0.768 337 A CB 0.169 19.184 19.000 0.025 0.000 1.011 337 A HN 2.078 nan 8.150 nan 0.000 0.502 338 S N 0.571 116.289 115.700 0.031 0.000 2.645 338 S HA 0.230 4.700 4.470 -0.001 0.000 0.266 338 S C 0.847 175.471 174.600 0.040 0.000 1.258 338 S CA 0.113 58.333 58.200 0.033 0.000 0.990 338 S CB 0.966 64.184 63.200 0.031 0.000 0.967 338 S HN 0.717 nan 8.310 nan 0.000 0.556 339 Q N 0.485 120.311 119.800 0.042 0.000 2.170 339 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 339 Q C 1.967 178.001 176.000 0.057 0.000 0.976 339 Q CA 1.917 57.751 55.803 0.052 0.000 0.858 339 Q CB -0.592 28.178 28.738 0.052 0.000 0.907 339 Q HN 0.866 nan 8.270 nan 0.000 0.433 340 M N -0.472 119.156 119.600 0.047 0.000 2.117 340 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 340 M C 1.848 178.183 176.300 0.057 0.000 1.065 340 M CA 1.734 57.062 55.300 0.047 0.000 1.114 340 M CB -0.275 32.346 32.600 0.036 0.000 1.361 340 M HN 0.212 nan 8.290 nan 0.000 0.408 341 E N 0.621 120.853 120.200 0.053 0.000 2.077 341 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 341 E C 1.900 178.541 176.600 0.068 0.000 0.989 341 E CA 1.260 57.695 56.400 0.058 0.000 0.800 341 E CB -0.218 29.510 29.700 0.045 0.000 0.746 341 E HN 0.508 nan 8.360 nan 0.000 0.452 342 I N 1.219 121.825 120.570 0.061 0.000 2.226 342 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 342 I C 2.233 178.401 176.117 0.086 0.000 1.100 342 I CA 1.272 62.608 61.300 0.060 0.000 1.374 342 I CB -0.246 37.785 38.000 0.051 0.000 1.057 342 I HN 0.100 nan 8.210 nan 0.000 0.413 343 E N 0.575 120.835 120.200 0.101 0.000 2.077 343 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 343 E C 2.373 179.054 176.600 0.136 0.000 0.989 343 E CA 1.040 57.518 56.400 0.130 0.000 0.800 343 E CB -0.037 29.731 29.700 0.115 0.000 0.746 343 E HN 0.417 nan 8.360 nan 0.000 0.452 344 R N 0.815 121.391 120.500 0.127 0.000 2.066 344 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 344 R C 2.253 178.726 176.300 0.288 0.000 1.131 344 R CA 1.300 57.515 56.100 0.193 0.000 0.955 344 R CB -0.098 30.303 30.300 0.169 0.000 0.851 344 R HN 0.184 nan 8.270 nan 0.000 0.432 345 E N -0.284 120.035 120.200 0.199 0.000 2.152 345 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 345 E C 1.819 178.506 176.600 0.145 0.000 0.983 345 E CA 1.281 57.799 56.400 0.196 0.000 0.818 345 E CB 0.032 29.810 29.700 0.129 0.000 0.758 345 E HN 0.310 nan 8.360 nan 0.000 0.467 346 T N 0.042 114.644 114.554 0.081 0.000 2.821 346 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 346 T C 1.693 176.349 174.700 -0.075 0.000 1.046 346 T CA 1.491 63.566 62.100 -0.042 0.000 1.139 346 T CB -0.322 68.503 68.868 -0.073 0.000 0.871 346 T HN 0.286 nan 8.240 nan 0.000 0.454 347 H N 0.237 119.261 119.070 -0.077 0.000 2.387 347 H HA 0.012 4.568 4.556 -0.001 0.000 0.299 347 H C 0.637 175.768 175.328 -0.328 0.000 1.099 347 H CA 1.281 57.212 56.048 -0.195 0.000 1.315 347 H CB -0.336 29.290 29.762 -0.226 0.000 1.380 347 H HN 0.362 nan 8.280 nan 0.000 0.513 348 F N 1.509 121.483 119.950 0.040 0.000 2.949 348 F HA 0.122 4.649 4.527 -0.001 0.000 0.291 348 F C 0.175 175.969 175.800 -0.011 0.000 1.214 348 F CA -0.117 57.888 58.000 0.009 0.000 1.381 348 F CB 0.007 39.052 39.000 0.075 0.000 1.066 348 F HN 0.127 nan 8.300 nan 0.000 0.520 349 D N 0.027 120.406 120.400 -0.036 0.000 2.708 349 D HA -0.201 4.439 4.640 -0.001 0.000 0.236 349 D C 1.671 177.937 176.300 -0.057 0.000 1.146 349 D CA 0.800 54.745 54.000 -0.092 0.000 0.662 349 D CB -0.985 39.763 40.800 -0.088 0.000 1.059 349 D HN 0.598 nan 8.370 nan 0.000 0.428 350 G N 0.216 109.024 108.800 0.013 0.000 2.470 350 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 350 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 350 G C 1.606 176.621 174.900 0.192 0.000 1.121 350 G CA 1.500 46.660 45.100 0.101 0.000 0.766 350 G HN 0.516 nan 8.290 nan 0.000 0.553 351 T N -2.661 111.948 114.554 0.092 0.000 3.081 351 T HA 0.087 4.437 4.350 -0.001 0.000 0.255 351 T C 1.323 176.158 174.700 0.224 0.000 1.113 351 T CA 0.116 62.327 62.100 0.184 0.000 1.082 351 T CB -0.096 68.847 68.868 0.125 0.000 0.939 351 T HN 0.207 nan 8.240 nan 0.000 0.506 352 N N 1.069 119.799 118.700 0.049 0.000 3.243 352 N HA 0.078 4.818 4.740 -0.001 0.000 0.310 352 N C -1.284 174.147 175.510 -0.132 0.000 1.313 352 N CA -0.196 52.838 53.050 -0.026 0.000 1.204 352 N CB -0.163 38.252 38.487 -0.118 0.000 1.483 352 N HN 0.410 nan 8.380 nan 0.000 0.553 353 Y N 0.328 120.630 120.300 0.004 0.000 2.376 353 Y HA 0.307 4.856 4.550 -0.001 0.000 0.325 353 Y C 0.327 176.246 175.900 0.032 0.000 1.199 353 Y CA -0.834 57.268 58.100 0.003 0.000 1.206 353 Y CB 1.129 39.600 38.460 0.018 0.000 1.229 353 Y HN 0.133 nan 8.280 nan 0.000 0.480 354 L N 2.869 124.206 121.223 0.190 0.000 2.272 354 L HA 0.737 5.077 4.340 -0.001 0.000 0.289 354 L C -0.299 176.661 176.870 0.150 0.000 1.032 354 L CA -0.665 54.266 54.840 0.151 0.000 0.810 354 L CB 0.397 42.559 42.059 0.170 0.000 1.205 354 L HN 0.670 nan 8.230 nan 0.000 0.422 355 A N 5.811 128.694 122.820 0.105 0.000 2.362 355 A HA 0.432 4.751 4.320 -0.001 0.000 0.276 355 A C 0.852 178.468 177.584 0.052 0.000 1.153 355 A CA -0.232 51.845 52.037 0.067 0.000 0.813 355 A CB -0.164 18.856 19.000 0.033 0.000 1.081 355 A HN 0.954 nan 8.150 nan 0.000 0.507 356 I N 0.051 120.646 120.570 0.041 0.000 3.968 356 I HA 0.358 4.527 4.170 -0.001 0.000 0.328 356 I C 0.566 176.688 176.117 0.008 0.000 1.290 356 I CA -0.270 61.045 61.300 0.025 0.000 1.163 356 I CB -0.203 37.807 38.000 0.018 0.000 1.024 356 I HN 0.746 nan 8.210 nan 0.000 0.413 357 R N -0.520 119.978 120.500 -0.004 0.000 2.828 357 R HA 0.426 4.765 4.340 -0.001 0.000 0.280 357 R C -3.312 172.960 176.300 -0.046 0.000 1.020 357 R CA -1.487 54.596 56.100 -0.028 0.000 0.855 357 R CB -0.449 29.834 30.300 -0.027 0.000 1.278 357 R HN -0.324 nan 8.270 nan 0.000 0.495 358 P HA 0.042 nan 4.420 nan 0.000 0.258 358 P C 0.548 177.806 177.300 -0.070 0.000 1.187 358 P CA 2.039 65.082 63.100 -0.096 0.000 0.767 358 P CB 0.475 32.093 31.700 -0.136 0.000 0.770 359 G N 1.824 110.583 108.800 -0.068 0.000 2.153 359 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.252 359 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.252 359 G C -0.081 174.794 174.900 -0.041 0.000 0.994 359 G CA -0.099 44.966 45.100 -0.058 0.000 0.698 359 G HN 0.528 nan 8.290 nan 0.000 0.521 360 V N 0.520 120.417 119.914 -0.027 0.000 2.482 360 V HA 0.719 4.838 4.120 -0.001 0.000 0.295 360 V C 0.351 176.459 176.094 0.022 0.000 1.026 360 V CA -0.271 62.026 62.300 -0.005 0.000 0.856 360 V CB 1.706 33.527 31.823 -0.003 0.000 1.001 360 V HN 1.156 nan 8.190 nan 0.000 0.424 361 V N 2.964 122.906 119.914 0.046 0.000 3.102 361 V HA 0.765 4.884 4.120 -0.001 0.000 0.312 361 V C -0.762 175.452 176.094 0.200 0.000 1.135 361 V CA -0.919 61.453 62.300 0.119 0.000 1.022 361 V CB 2.538 34.431 31.823 0.117 0.000 1.056 361 V HN 0.626 nan 8.190 nan 0.000 0.436 362 I N 1.054 121.792 120.570 0.280 0.000 2.608 362 I HA 0.924 5.094 4.170 -0.001 0.000 0.295 362 I C 0.408 176.712 176.117 0.312 0.000 1.049 362 I CA -0.276 61.223 61.300 0.331 0.000 1.063 362 I CB 2.024 40.236 38.000 0.352 0.000 1.248 362 I HN 1.149 nan 8.210 nan 0.000 0.424 363 G N 3.425 112.346 108.800 0.202 0.000 2.506 363 G HA2 0.359 4.318 3.960 -0.001 0.000 0.292 363 G HA3 0.359 4.318 3.960 -0.001 0.000 0.292 363 G C -1.659 172.958 174.900 -0.471 0.000 1.425 363 G CA -0.725 44.161 45.100 -0.356 0.000 0.788 363 G HN 0.416 nan 8.290 nan 0.000 0.490 364 Y N 1.023 120.937 120.300 -0.643 0.000 2.597 364 Y HA 0.148 4.698 4.550 -0.001 0.000 0.336 364 Y C 2.242 177.923 175.900 -0.365 0.000 1.216 364 Y CA 0.258 57.948 58.100 -0.683 0.000 1.463 364 Y CB 1.163 39.346 38.460 -0.460 0.000 1.303 364 Y HN 0.601 nan 8.280 nan 0.000 0.576 365 S N 2.585 118.188 115.700 -0.162 0.000 2.453 365 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 365 S C 1.791 176.390 174.600 -0.001 0.000 1.005 365 S CA 0.848 59.013 58.200 -0.059 0.000 0.949 365 S CB -0.317 62.835 63.200 -0.079 0.000 0.774 365 S HN 0.827 nan 8.310 nan 0.000 0.510 366 R N 1.998 122.473 120.500 -0.041 0.000 2.127 366 R HA 0.015 4.354 4.340 -0.001 0.000 0.238 366 R C 0.167 176.445 176.300 -0.036 0.000 1.134 366 R CA 1.417 57.467 56.100 -0.083 0.000 0.975 366 R CB -0.830 29.328 30.300 -0.238 0.000 0.865 366 R HN 0.264 nan 8.270 nan 0.000 0.447 367 N N 2.672 121.388 118.700 0.027 0.000 3.178 367 N HA -0.038 4.702 4.740 -0.001 0.000 0.300 367 N C 0.367 175.929 175.510 0.086 0.000 1.242 367 N CA 0.311 53.408 53.050 0.078 0.000 1.192 367 N CB 0.799 39.368 38.487 0.137 0.000 1.463 367 N HN 0.586 nan 8.380 nan 0.000 0.539 368 E N 0.518 120.748 120.200 0.051 0.000 2.153 368 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 368 E C 0.911 177.539 176.600 0.046 0.000 0.988 368 E CA 1.042 57.471 56.400 0.047 0.000 0.811 368 E CB 0.033 29.751 29.700 0.030 0.000 0.746 368 E HN 0.274 nan 8.360 nan 0.000 0.466 369 K N 0.301 120.729 120.400 0.047 0.000 2.155 369 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 369 K C 2.187 178.810 176.600 0.039 0.000 1.052 369 K CA 1.562 57.872 56.287 0.038 0.000 0.948 369 K CB 0.002 32.524 32.500 0.037 0.000 0.728 369 K HN 0.125 nan 8.250 nan 0.000 0.448 370 T N 1.459 116.051 114.554 0.062 0.000 2.812 370 T HA -0.059 4.290 4.350 -0.001 0.000 0.264 370 T C 1.537 176.251 174.700 0.022 0.000 1.042 370 T CA 0.983 63.118 62.100 0.058 0.000 1.140 370 T CB -0.168 68.781 68.868 0.136 0.000 0.870 370 T HN 0.173 nan 8.240 nan 0.000 0.445 371 N N 1.703 120.442 118.700 0.064 0.000 2.104 371 N HA -0.044 4.696 4.740 -0.001 0.000 0.190 371 N C 2.146 177.653 175.510 -0.004 0.000 1.024 371 N CA 1.415 54.483 53.050 0.030 0.000 0.853 371 N CB -0.608 37.926 38.487 0.077 0.000 1.008 371 N HN 0.423 nan 8.380 nan 0.000 0.424 372 A N 1.031 123.857 122.820 0.011 0.000 1.877 372 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 372 A C 2.386 179.966 177.584 -0.006 0.000 1.186 372 A CA 2.052 54.091 52.037 0.005 0.000 0.620 372 A CB -0.911 18.097 19.000 0.013 0.000 0.822 372 A HN 0.326 nan 8.150 nan 0.000 0.443 373 A N -0.408 122.407 122.820 -0.008 0.000 1.933 373 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 373 A C 2.192 179.757 177.584 -0.032 0.000 1.175 373 A CA 1.524 53.554 52.037 -0.012 0.000 0.628 373 A CB -0.578 18.417 19.000 -0.008 0.000 0.814 373 A HN 0.480 nan 8.150 nan 0.000 0.444 374 L N -0.766 120.415 121.223 -0.070 0.000 2.017 374 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 374 L C 2.726 179.556 176.870 -0.067 0.000 1.073 374 L CA 1.361 56.138 54.840 -0.106 0.000 0.745 374 L CB -0.530 41.397 42.059 -0.221 0.000 0.894 374 L HN 0.354 nan 8.230 nan 0.000 0.432 375 E N 0.190 120.360 120.200 -0.050 0.000 2.077 375 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 375 E C 2.223 178.813 176.600 -0.017 0.000 0.989 375 E CA 1.405 57.788 56.400 -0.029 0.000 0.800 375 E CB -0.175 29.516 29.700 -0.015 0.000 0.746 375 E HN 0.472 nan 8.360 nan 0.000 0.452 376 A N 0.968 123.781 122.820 -0.012 0.000 2.067 376 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 376 A C 2.162 179.745 177.584 -0.001 0.000 1.158 376 A CA 1.478 53.514 52.037 -0.002 0.000 0.661 376 A CB -0.184 18.818 19.000 0.003 0.000 0.801 376 A HN 0.209 nan 8.150 nan 0.000 0.452 377 A N -1.911 120.905 122.820 -0.007 0.000 2.275 377 A HA 0.443 4.763 4.320 -0.001 0.000 0.212 377 A C 1.603 179.182 177.584 -0.008 0.000 1.201 377 A CA 1.044 53.080 52.037 -0.001 0.000 0.843 377 A CB -0.726 18.274 19.000 0.001 0.000 0.873 377 A HN 1.786 nan 8.150 nan 0.000 0.492 378 G N -0.897 107.894 108.800 -0.014 0.000 2.141 378 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.231 378 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.231 378 G C -0.018 174.865 174.900 -0.027 0.000 0.984 378 G CA 0.148 45.239 45.100 -0.016 0.000 0.660 378 G HN 0.429 nan 8.290 nan 0.000 0.525 379 I N 0.609 121.155 120.570 -0.040 0.000 2.336 379 I HA 0.389 4.559 4.170 -0.001 0.000 0.292 379 I C 0.424 176.513 176.117 -0.047 0.000 0.991 379 I CA -1.090 60.178 61.300 -0.054 0.000 1.227 379 I CB 1.637 39.585 38.000 -0.087 0.000 1.366 379 I HN 0.021 nan 8.210 nan 0.000 0.466 380 K N 6.117 126.498 120.400 -0.033 0.000 2.312 380 K HA 0.364 4.683 4.320 -0.001 0.000 0.287 380 K C -1.188 175.407 176.600 -0.008 0.000 1.062 380 K CA -0.138 56.139 56.287 -0.016 0.000 0.934 380 K CB 0.797 33.293 32.500 -0.007 0.000 1.027 380 K HN 0.366 nan 8.250 nan 0.000 0.478 381 V N 6.727 126.643 119.914 0.003 0.000 2.435 381 V HA 0.358 4.477 4.120 -0.001 0.000 0.290 381 V C -0.277 175.858 176.094 0.069 0.000 1.030 381 V CA -0.813 61.509 62.300 0.037 0.000 0.881 381 V CB 1.245 33.085 31.823 0.028 0.000 0.983 381 V HN 0.664 nan 8.190 nan 0.000 0.445 382 L N 7.909 129.198 121.223 0.111 0.000 2.371 382 L HA 0.417 4.756 4.340 -0.001 0.000 0.262 382 L C -2.206 174.771 176.870 0.178 0.000 1.054 382 L CA -1.402 53.507 54.840 0.116 0.000 0.924 382 L CB 1.335 43.458 42.059 0.106 0.000 1.295 382 L HN 0.449 nan 8.230 nan 0.000 0.441 383 P HA 0.391 nan 4.420 nan 0.000 0.276 383 P C -1.029 176.346 177.300 0.124 0.000 1.261 383 P CA -0.232 62.925 63.100 0.095 0.000 0.800 383 P CB 1.336 33.038 31.700 0.003 0.000 1.066 384 F N -2.470 117.438 119.950 -0.070 0.000 2.654 384 F HA 0.456 4.983 4.527 -0.000 0.000 0.308 384 F C -0.806 174.912 175.800 -0.137 0.000 1.108 384 F CA -1.155 56.766 58.000 -0.133 0.000 0.957 384 F CB 0.761 39.779 39.000 0.029 0.000 1.309 384 F HN 0.177 nan 8.300 nan 0.000 0.446 385 H N 1.421 120.558 119.070 0.112 0.000 2.742 385 H HA 0.496 5.051 4.556 -0.001 0.000 0.302 385 H C 0.268 175.599 175.328 0.005 0.000 1.069 385 H CA -0.110 55.914 56.048 -0.040 0.000 1.446 385 H CB 1.364 31.130 29.762 0.006 0.000 1.462 385 H HN 1.013 nan 8.280 nan 0.000 0.499 386 G N 3.201 111.902 108.800 -0.165 0.000 4.917 386 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.244 386 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.244 386 G C 0.729 175.308 174.900 -0.534 0.000 1.072 386 G CA -0.422 44.568 45.100 -0.184 0.000 0.850 386 G HN 0.379 nan 8.290 nan 0.000 0.559 387 N N 0.483 118.988 118.700 -0.326 0.000 2.120 387 N HA -0.112 4.628 4.740 -0.001 0.000 0.188 387 N C 2.192 177.588 175.510 -0.190 0.000 1.024 387 N CA 0.937 53.794 53.050 -0.322 0.000 0.852 387 N CB 0.156 38.511 38.487 -0.219 0.000 1.003 387 N HN 0.259 nan 8.380 nan 0.000 0.424 388 Q N 0.821 120.562 119.800 -0.100 0.000 2.046 388 Q HA 0.031 4.371 4.340 -0.001 0.000 0.200 388 Q C 2.454 178.474 176.000 0.033 0.000 0.975 388 Q CA 0.697 56.489 55.803 -0.019 0.000 0.836 388 Q CB -0.680 28.046 28.738 -0.019 0.000 0.896 388 Q HN 0.413 nan 8.270 nan 0.000 0.428 389 L N 1.225 122.448 121.223 0.000 0.000 2.081 389 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 389 L C 2.512 179.571 176.870 0.316 0.000 1.080 389 L CA 1.550 56.468 54.840 0.130 0.000 0.754 389 L CB -0.787 41.384 42.059 0.187 0.000 0.893 389 L HN 0.258 nan 8.230 nan 0.000 0.433 390 S N -0.032 115.672 115.700 0.008 0.000 2.442 390 S HA -0.136 4.334 4.470 -0.001 0.000 0.236 390 S C 1.846 176.625 174.600 0.300 0.000 1.007 390 S CA 0.794 59.077 58.200 0.138 0.000 0.965 390 S CB -0.641 62.438 63.200 -0.202 0.000 0.773 390 S HN 0.434 nan 8.310 nan 0.000 0.504 391 L N 1.073 122.463 121.223 0.279 0.000 2.456 391 L HA 0.069 4.409 4.340 -0.001 0.000 0.224 391 L C 2.541 179.590 176.870 0.298 0.000 1.148 391 L CA 0.806 55.822 54.840 0.295 0.000 0.825 391 L CB -0.812 41.414 42.059 0.280 0.000 0.937 391 L HN 0.555 nan 8.230 nan 0.000 0.450 392 G N -1.198 107.830 108.800 0.379 0.000 2.920 392 G HA2 0.075 4.035 3.960 -0.001 0.000 0.208 392 G HA3 0.075 4.035 3.960 -0.001 0.000 0.208 392 G C 0.981 175.802 174.900 -0.132 0.000 1.159 392 G CA -0.308 44.863 45.100 0.118 0.000 0.784 392 G HN 0.398 nan 8.290 nan 0.000 0.535 393 M N -1.187 118.395 119.600 -0.031 0.000 2.503 393 M HA -0.132 4.348 4.480 -0.001 0.000 0.208 393 M C 0.409 176.515 176.300 -0.324 0.000 0.434 393 M CA 0.583 55.753 55.300 -0.217 0.000 0.551 393 M CB -2.063 30.343 32.600 -0.322 0.000 2.025 393 M HN 0.398 nan 8.290 nan 0.000 0.827 394 G N -0.290 108.463 108.800 -0.078 0.000 2.704 394 G HA2 0.673 4.633 3.960 -0.001 0.000 0.293 394 G HA3 0.673 4.633 3.960 -0.001 0.000 0.293 394 G C -1.178 173.872 174.900 0.251 0.000 1.421 394 G CA -0.386 44.661 45.100 -0.087 0.000 0.870 394 G HN 0.181 nan 8.290 nan 0.000 0.492 395 N N -0.722 117.962 118.700 -0.027 0.000 3.061 395 N HA 0.591 5.330 4.740 -0.001 0.000 0.346 395 N C 1.846 177.115 175.510 -0.401 0.000 1.392 395 N CA 0.066 52.814 53.050 -0.503 0.000 0.762 395 N CB 1.722 39.843 38.487 -0.609 0.000 1.367 395 N HN 0.499 nan 8.380 nan 0.000 0.607 396 A N 0.641 123.108 122.820 -0.589 0.000 1.940 396 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 396 A C 2.127 179.646 177.584 -0.108 0.000 1.176 396 A CA 1.555 53.346 52.037 -0.410 0.000 0.631 396 A CB -0.526 18.342 19.000 -0.219 0.000 0.814 396 A HN 0.697 nan 8.150 nan 0.000 0.446 397 R N -0.724 119.728 120.500 -0.080 0.000 2.092 397 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 397 R C 2.021 178.315 176.300 -0.011 0.000 1.119 397 R CA 1.788 57.880 56.100 -0.013 0.000 0.970 397 R CB -0.593 29.694 30.300 -0.021 0.000 0.864 397 R HN 0.572 nan 8.270 nan 0.000 0.440 398 C N 0.310 119.607 119.300 -0.006 0.000 2.432 398 C HA 0.016 4.475 4.460 -0.001 0.000 0.280 398 C C 2.092 177.222 174.990 0.233 0.000 1.353 398 C CA 0.509 59.570 59.018 0.072 0.000 1.766 398 C CB -0.560 27.225 27.740 0.075 0.000 1.924 398 C HN 0.516 nan 8.230 nan 0.000 0.509 399 M N 1.038 120.752 119.600 0.190 0.000 2.571 399 M HA 0.083 4.563 4.480 -0.001 0.000 0.235 399 M C 0.369 176.835 176.300 0.278 0.000 1.216 399 M CA 0.276 55.709 55.300 0.221 0.000 0.979 399 M CB -0.245 32.436 32.600 0.135 0.000 1.616 399 M HN 0.484 nan 8.290 nan 0.000 0.469 400 S N 0.279 116.087 115.700 0.180 0.000 2.556 400 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 400 S C -0.992 173.621 174.600 0.022 0.000 1.135 400 S CA -0.992 57.293 58.200 0.141 0.000 0.858 400 S CB 2.427 65.745 63.200 0.197 0.000 1.114 400 S HN 0.191 nan 8.310 nan 0.000 0.468 401 M N 1.761 121.353 119.600 -0.012 0.000 2.060 401 M HA 0.568 5.047 4.480 -0.001 0.000 0.275 401 M C -3.201 173.110 176.300 0.019 0.000 0.919 401 M CA -2.223 53.030 55.300 -0.078 0.000 0.970 401 M CB 1.141 33.571 32.600 -0.283 0.000 1.670 401 M HN 0.372 nan 8.290 nan 0.000 0.440 402 P HA 0.106 nan 4.420 nan 0.000 0.265 402 P C 0.067 177.475 177.300 0.180 0.000 1.187 402 P CA 0.202 63.363 63.100 0.101 0.000 0.766 402 P CB 0.545 32.300 31.700 0.091 0.000 0.820 403 L N 0.846 122.211 121.223 0.237 0.000 2.609 403 L HA 0.185 4.525 4.340 -0.001 0.000 0.230 403 L C 0.550 177.685 176.870 0.440 0.000 1.064 403 L CA 0.422 55.484 54.840 0.371 0.000 0.873 403 L CB 0.113 42.382 42.059 0.349 0.000 1.139 403 L HN 0.420 nan 8.230 nan 0.000 0.490 404 S N -0.273 115.649 115.700 0.370 0.000 2.543 404 S HA 0.640 5.110 4.470 -0.001 0.000 0.273 404 S C -0.863 173.904 174.600 0.278 0.000 1.152 404 S CA -0.925 57.493 58.200 0.364 0.000 0.910 404 S CB 2.615 66.050 63.200 0.393 0.000 1.105 404 S HN 0.094 nan 8.310 nan 0.000 0.465 405 R N 0.713 121.397 120.500 0.306 0.000 2.744 405 R HA 0.505 4.845 4.340 -0.001 0.000 0.279 405 R C -0.901 175.565 176.300 0.275 0.000 0.977 405 R CA -1.000 55.239 56.100 0.231 0.000 0.906 405 R CB 2.350 32.762 30.300 0.187 0.000 1.197 405 R HN 0.774 nan 8.270 nan 0.000 0.463 406 K N 1.545 122.037 120.400 0.153 0.000 2.295 406 K HA 0.024 4.343 4.320 -0.001 0.000 0.270 406 K C -0.596 176.072 176.600 0.113 0.000 1.011 406 K CA -0.339 56.012 56.287 0.107 0.000 0.953 406 K CB 0.593 33.115 32.500 0.037 0.000 0.956 406 K HN 0.378 nan 8.250 nan 0.000 0.477 407 D N 1.577 122.044 120.400 0.110 0.000 2.419 407 D HA -0.007 4.633 4.640 -0.001 0.000 0.236 407 D C -0.379 175.886 176.300 -0.058 0.000 1.165 407 D CA 0.030 54.074 54.000 0.073 0.000 0.882 407 D CB 0.735 41.568 40.800 0.055 0.000 1.201 407 D HN 0.121 nan 8.370 nan 0.000 0.443 408 V N 1.975 121.784 119.914 -0.175 0.000 2.481 408 V HA 0.127 4.247 4.120 -0.001 0.000 0.286 408 V C 0.580 176.391 176.094 -0.473 0.000 1.042 408 V CA -0.602 61.407 62.300 -0.485 0.000 0.928 408 V CB 1.560 32.736 31.823 -1.079 0.000 0.986 408 V HN 0.348 nan 8.190 nan 0.000 0.462 409 K N 4.540 124.722 120.400 -0.363 0.000 2.180 409 K HA 0.239 4.559 4.320 -0.001 0.000 0.250 409 K C -0.451 176.044 176.600 -0.176 0.000 1.135 409 K CA -0.141 56.039 56.287 -0.179 0.000 1.037 409 K CB -0.024 32.413 32.500 -0.104 0.000 1.624 409 K HN 0.561 nan 8.250 nan 0.000 0.382 410 W N 0.000 121.312 121.300 0.020 0.000 2.388 410 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 410 W CA 0.000 57.357 57.345 0.020 0.000 1.226 410 W CB 0.000 29.477 29.460 0.029 0.000 1.126 410 W HN 0.000 nan 8.180 nan 0.000 0.535