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 1wdm_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLNPRDVVIV DFGRTPMGRS KGGMHRNTRA EDMSAHLISK VLERNSKVDP DATA SEQUENCE GEVEDVIWGC VNQTLEQGWN IARMASLMTQ IPHTSAAQTV SRLCGSSMSA DATA SEQUENCE LHTAAQAIMT GNGDVFVVGG VEHMGHVSMM HGVDPNPHMS LYAAKASGMM DATA SEQUENCE GLTAEMLGKM HGISREQQDA FAVRSHQLAH KATVEGKFKD EIIPMQGYDE DATA SEQUENCE NGFLKIFDYD ETIRPDTTLE SLAALKPAFN PKGGTVTAGT SSQITDGASC DATA SEQUENCE MIVMSAQRAK DLGLEPLAVI RSMAVAGVDP AIMGYGPVPA TQKALKRAGL DATA SEQUENCE NMADIDFIEL NEAFAAQALP VLKDLKVLDK MNEKVNLHGG AIALGHPFGC DATA SEQUENCE SGARISGTLL NVMKQNGGTF GLSTMCIGLG QGIATVFERV 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 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 2.731 123.959 121.223 0.009 0.000 2.264 3 L HA 0.470 4.810 4.340 0.000 0.000 0.289 3 L C 0.131 177.007 176.870 0.011 0.000 1.044 3 L CA -0.437 54.409 54.840 0.010 0.000 0.807 3 L CB 0.828 42.894 42.059 0.010 0.000 1.192 3 L HN 0.579 nan 8.230 nan 0.000 0.425 4 N N 4.687 123.393 118.700 0.010 0.000 2.508 4 N HA 0.088 4.829 4.740 0.000 0.000 0.264 4 N C -1.744 173.773 175.510 0.012 0.000 1.216 4 N CA -1.334 51.722 53.050 0.010 0.000 0.943 4 N CB 0.887 39.378 38.487 0.007 0.000 1.113 4 N HN 0.362 nan 8.380 nan 0.000 0.447 5 P HA -0.145 nan 4.420 nan 0.000 0.218 5 P C 0.689 178.001 177.300 0.021 0.000 1.146 5 P CA 1.166 64.277 63.100 0.018 0.000 0.813 5 P CB 0.299 32.010 31.700 0.017 0.000 0.778 6 R N -1.058 119.452 120.500 0.016 0.000 2.334 6 R HA 0.142 4.483 4.340 0.000 0.000 0.216 6 R C -0.017 176.287 176.300 0.008 0.000 0.905 6 R CA 0.059 56.167 56.100 0.015 0.000 1.064 6 R CB -0.644 29.661 30.300 0.009 0.000 1.046 6 R HN 0.286 nan 8.270 nan 0.000 0.508 7 D N 0.820 121.225 120.400 0.009 0.000 2.423 7 D HA 0.000 4.640 4.640 0.000 0.000 0.238 7 D C -0.020 176.287 176.300 0.012 0.000 1.142 7 D CA 0.224 54.227 54.000 0.005 0.000 0.884 7 D CB 1.625 42.430 40.800 0.009 0.000 1.199 7 D HN -0.249 nan 8.370 nan 0.000 0.438 8 V N 2.652 122.569 119.914 0.005 0.000 2.389 8 V HA 0.153 4.273 4.120 0.000 0.000 0.264 8 V C 0.438 176.561 176.094 0.049 0.000 1.049 8 V CA -0.528 61.783 62.300 0.018 0.000 0.932 8 V CB 1.118 32.939 31.823 -0.003 0.000 1.011 8 V HN 0.179 nan 8.190 nan 0.000 0.475 9 V N 6.548 126.497 119.914 0.059 0.000 2.435 9 V HA 0.473 4.593 4.120 0.000 0.000 0.290 9 V C -0.129 176.014 176.094 0.081 0.000 1.030 9 V CA -0.658 61.682 62.300 0.067 0.000 0.881 9 V CB 1.855 33.710 31.823 0.052 0.000 0.983 9 V HN 0.627 nan 8.190 nan 0.000 0.445 10 I N 4.412 125.032 120.570 0.083 0.000 2.342 10 I HA 0.218 4.388 4.170 0.000 0.000 0.291 10 I C 0.948 177.100 176.117 0.059 0.000 1.010 10 I CA 0.453 61.798 61.300 0.076 0.000 1.308 10 I CB 1.586 39.611 38.000 0.041 0.000 1.400 10 I HN 0.380 nan 8.210 nan 0.000 0.488 11 V N 3.601 123.557 119.914 0.070 0.000 2.725 11 V HA 0.127 4.247 4.120 0.000 0.000 0.247 11 V C 0.341 176.471 176.094 0.060 0.000 1.058 11 V CA 1.060 63.396 62.300 0.060 0.000 1.080 11 V CB -0.432 31.429 31.823 0.063 0.000 0.713 11 V HN 0.889 nan 8.190 nan 0.000 0.465 12 D N -2.341 118.107 120.400 0.081 0.000 2.710 12 D HA 0.335 4.975 4.640 0.000 0.000 0.276 12 D C -1.993 174.411 176.300 0.172 0.000 1.267 12 D CA -0.488 53.569 54.000 0.095 0.000 0.772 12 D CB 1.973 42.811 40.800 0.062 0.000 1.299 12 D HN -0.102 nan 8.370 nan 0.000 0.421 13 F N 0.817 120.758 119.950 -0.016 0.000 2.588 13 F HA 0.737 5.264 4.527 0.000 0.000 0.314 13 F C -0.964 174.827 175.800 -0.015 0.000 1.134 13 F CA -0.150 57.834 58.000 -0.025 0.000 0.961 13 F CB 2.136 41.100 39.000 -0.061 0.000 1.239 13 F HN 0.381 nan 8.300 nan 0.000 0.448 14 G N 5.743 114.070 108.800 -0.789 0.000 2.719 14 G HA2 0.626 4.586 3.960 0.000 0.000 0.298 14 G HA3 0.626 4.586 3.960 0.000 0.000 0.298 14 G C -2.071 172.386 174.900 -0.737 0.000 1.433 14 G CA -1.106 43.569 45.100 -0.709 0.000 1.034 14 G HN 0.926 nan 8.290 nan 0.000 0.517 15 R N -0.159 119.959 120.500 -0.638 0.000 2.854 15 R HA 0.814 5.154 4.340 0.000 0.000 0.271 15 R C -0.092 176.093 176.300 -0.193 0.000 0.994 15 R CA -0.738 55.148 56.100 -0.358 0.000 0.945 15 R CB 1.474 31.588 30.300 -0.310 0.000 1.194 15 R HN 0.561 nan 8.270 nan 0.000 0.476 16 T N -1.043 113.446 114.554 -0.108 0.000 2.882 16 T HA 0.353 4.703 4.350 0.000 0.000 0.287 16 T C -2.301 172.372 174.700 -0.044 0.000 1.014 16 T CA -2.009 60.058 62.100 -0.054 0.000 1.049 16 T CB 1.135 69.966 68.868 -0.060 0.000 1.001 16 T HN 0.394 nan 8.240 nan 0.000 0.525 17 P HA 0.120 nan 4.420 nan 0.000 0.269 17 P C 0.155 177.485 177.300 0.049 0.000 1.263 17 P CA -0.260 62.831 63.100 -0.015 0.000 0.813 17 P CB 0.060 31.725 31.700 -0.059 0.000 0.868 18 M N 2.788 122.385 119.600 -0.004 0.000 2.286 18 M HA 0.067 4.547 4.480 0.000 0.000 0.365 18 M C 1.043 177.354 176.300 0.019 0.000 1.443 18 M CA 1.035 56.338 55.300 0.004 0.000 0.951 18 M CB -0.820 31.765 32.600 -0.025 0.000 1.961 18 M HN 0.362 nan 8.290 nan 0.000 0.468 19 G N 3.822 112.653 108.800 0.051 0.000 2.537 19 G HA2 0.644 4.605 3.960 0.000 0.000 0.308 19 G HA3 0.644 4.605 3.960 0.000 0.000 0.308 19 G C -0.638 174.235 174.900 -0.045 0.000 1.237 19 G CA -0.980 44.093 45.100 -0.044 0.000 0.968 19 G HN 0.660 nan 8.290 nan 0.000 0.481 20 R N 0.922 121.387 120.500 -0.059 0.000 2.347 20 R HA 0.215 4.555 4.340 0.000 0.000 0.304 20 R C 1.089 177.345 176.300 -0.074 0.000 1.072 20 R CA -0.222 55.851 56.100 -0.045 0.000 0.980 20 R CB 1.139 31.430 30.300 -0.015 0.000 0.986 20 R HN 0.487 nan 8.270 nan 0.000 0.448 21 S N 2.299 117.948 115.700 -0.085 0.000 2.382 21 S HA -0.142 4.328 4.470 0.000 0.000 0.228 21 S C 1.308 175.878 174.600 -0.049 0.000 1.027 21 S CA 1.643 59.780 58.200 -0.104 0.000 0.991 21 S CB -0.014 63.126 63.200 -0.100 0.000 0.823 21 S HN 0.712 nan 8.310 nan 0.000 0.469 22 K N 1.422 121.806 120.400 -0.026 0.000 2.110 22 K HA 0.498 4.818 4.320 0.000 0.000 0.260 22 K C 0.763 177.360 176.600 -0.005 0.000 1.126 22 K CA 0.220 56.504 56.287 -0.006 0.000 1.005 22 K CB -1.265 31.236 32.500 0.001 0.000 1.336 22 K HN 0.662 nan 8.250 nan 0.000 0.369 23 G N 1.355 110.154 108.800 -0.002 0.000 2.295 23 G HA2 -0.087 3.873 3.960 0.000 0.000 0.287 23 G HA3 -0.087 3.873 3.960 0.000 0.000 0.287 23 G C 0.663 175.556 174.900 -0.013 0.000 1.055 23 G CA 0.466 45.566 45.100 0.000 0.000 0.922 23 G HN 1.434 nan 8.290 nan 0.000 0.503 24 G N -0.590 108.185 108.800 -0.043 0.000 2.543 24 G HA2 0.645 4.606 3.960 0.000 0.000 0.267 24 G HA3 0.645 4.606 3.960 0.000 0.000 0.267 24 G C 1.407 176.212 174.900 -0.159 0.000 1.406 24 G CA -0.066 44.981 45.100 -0.088 0.000 1.048 24 G HN 0.917 nan 8.290 nan 0.000 0.548 25 M N -1.120 118.253 119.600 -0.378 0.000 2.476 25 M HA 0.169 4.649 4.480 0.000 0.000 0.262 25 M C 0.978 176.926 176.300 -0.587 0.000 1.079 25 M CA 1.249 56.128 55.300 -0.702 0.000 1.104 25 M CB -0.092 31.583 32.600 -1.541 0.000 1.409 25 M HN 0.330 nan 8.290 nan 0.000 0.467 26 H N 1.189 120.135 119.070 -0.206 0.000 2.594 26 H HA 0.231 4.787 4.556 0.000 0.000 0.279 26 H C 1.784 177.102 175.328 -0.017 0.000 1.042 26 H CA 0.279 56.255 56.048 -0.119 0.000 1.177 26 H CB -0.141 29.491 29.762 -0.216 0.000 1.524 26 H HN 0.595 nan 8.280 nan 0.000 0.537 27 R N 0.841 121.367 120.500 0.043 0.000 2.159 27 R HA -0.088 4.252 4.340 0.000 0.000 0.237 27 R C 0.257 176.637 176.300 0.133 0.000 1.131 27 R CA 1.423 57.562 56.100 0.066 0.000 0.982 27 R CB 0.017 30.335 30.300 0.029 0.000 0.868 27 R HN 0.025 nan 8.270 nan 0.000 0.453 28 N N 0.162 118.904 118.700 0.071 0.000 2.187 28 N HA 0.061 4.801 4.740 0.000 0.000 0.212 28 N C -0.743 174.823 175.510 0.093 0.000 1.152 28 N CA 0.241 53.293 53.050 0.005 0.000 0.872 28 N CB 1.410 39.693 38.487 -0.339 0.000 1.025 28 N HN 0.133 nan 8.380 nan 0.000 0.514 29 T N 0.988 115.655 114.554 0.188 0.000 2.771 29 T HA 0.350 4.700 4.350 0.000 0.000 0.281 29 T C 0.634 175.415 174.700 0.134 0.000 0.982 29 T CA -0.545 61.655 62.100 0.168 0.000 0.978 29 T CB 1.968 70.956 68.868 0.200 0.000 0.930 29 T HN -0.069 nan 8.240 nan 0.000 0.447 30 R N 1.180 121.720 120.500 0.067 0.000 2.679 30 R HA 0.403 4.743 4.340 0.000 0.000 0.269 30 R C 1.552 177.867 176.300 0.025 0.000 1.076 30 R CA -0.190 55.915 56.100 0.009 0.000 1.160 30 R CB 0.315 30.604 30.300 -0.019 0.000 1.054 30 R HN 0.798 nan 8.270 nan 0.000 0.507 31 A N 2.406 125.238 122.820 0.019 0.000 1.930 31 A HA -0.179 4.141 4.320 0.000 0.000 0.217 31 A C 1.699 179.314 177.584 0.052 0.000 1.175 31 A CA 1.475 53.570 52.037 0.097 0.000 0.627 31 A CB -0.307 18.770 19.000 0.129 0.000 0.815 31 A HN 0.865 nan 8.150 nan 0.000 0.443 32 E N 0.414 120.618 120.200 0.007 0.000 2.028 32 E HA -0.158 4.192 4.350 0.000 0.000 0.191 32 E C 1.346 177.916 176.600 -0.051 0.000 0.988 32 E CA 1.221 57.594 56.400 -0.044 0.000 0.799 32 E CB -0.261 29.412 29.700 -0.046 0.000 0.755 32 E HN 0.539 nan 8.360 nan 0.000 0.447 33 D N 0.449 120.835 120.400 -0.023 0.000 2.263 33 D HA -0.156 4.484 4.640 0.000 0.000 0.208 33 D C 1.851 178.158 176.300 0.012 0.000 0.971 33 D CA 0.823 54.818 54.000 -0.008 0.000 0.867 33 D CB -0.100 40.692 40.800 -0.012 0.000 0.929 33 D HN 0.206 nan 8.370 nan 0.000 0.492 34 M N 0.467 120.074 119.600 0.012 0.000 2.193 34 M HA -0.128 4.352 4.480 0.000 0.000 0.265 34 M C 1.932 178.266 176.300 0.057 0.000 1.071 34 M CA 1.063 56.375 55.300 0.020 0.000 1.140 34 M CB 0.260 32.854 32.600 -0.010 0.000 1.369 34 M HN -0.176 nan 8.290 nan 0.000 0.423 35 S N 1.055 116.764 115.700 0.015 0.000 2.345 35 S HA 0.012 4.482 4.470 0.000 0.000 0.219 35 S C 2.075 176.543 174.600 -0.220 0.000 1.031 35 S CA 1.146 59.298 58.200 -0.080 0.000 0.984 35 S CB -0.596 62.390 63.200 -0.357 0.000 0.874 35 S HN 0.645 nan 8.310 nan 0.000 0.451 36 A N 1.354 124.058 122.820 -0.193 0.000 1.940 36 A HA -0.218 4.102 4.320 0.000 0.000 0.219 36 A C 1.911 179.469 177.584 -0.042 0.000 1.176 36 A CA 2.144 54.093 52.037 -0.148 0.000 0.631 36 A CB -0.903 18.044 19.000 -0.088 0.000 0.814 36 A HN 0.573 nan 8.150 nan 0.000 0.446 37 H N -0.915 118.112 119.070 -0.071 0.000 2.261 37 H HA -0.054 4.502 4.556 0.000 0.000 0.301 37 H C 1.872 177.188 175.328 -0.020 0.000 1.067 37 H CA 1.772 57.801 56.048 -0.033 0.000 1.297 37 H CB -0.374 29.380 29.762 -0.013 0.000 1.377 37 H HN 0.307 nan 8.280 nan 0.000 0.492 38 L N 0.673 121.959 121.223 0.105 0.000 2.034 38 L HA -0.218 4.122 4.340 0.000 0.000 0.217 38 L C 2.104 178.990 176.870 0.027 0.000 1.077 38 L CA 1.883 56.764 54.840 0.067 0.000 0.769 38 L CB -0.876 41.266 42.059 0.140 0.000 0.890 38 L HN 0.476 nan 8.230 nan 0.000 0.435 39 I N -1.369 119.216 120.570 0.024 0.000 2.226 39 I HA -0.297 3.873 4.170 0.000 0.000 0.245 39 I C 2.677 178.774 176.117 -0.033 0.000 1.100 39 I CA 1.484 62.795 61.300 0.017 0.000 1.374 39 I CB -0.709 37.250 38.000 -0.067 0.000 1.057 39 I HN 0.388 nan 8.210 nan 0.000 0.413 40 S N 0.798 116.446 115.700 -0.088 0.000 2.359 40 S HA -0.186 4.284 4.470 0.000 0.000 0.224 40 S C 2.154 176.685 174.600 -0.116 0.000 1.035 40 S CA 1.420 59.553 58.200 -0.112 0.000 1.018 40 S CB -0.051 63.048 63.200 -0.169 0.000 0.876 40 S HN 0.238 nan 8.310 nan 0.000 0.448 41 K N 0.888 121.196 120.400 -0.154 0.000 2.026 41 K HA 0.020 4.340 4.320 0.000 0.000 0.208 41 K C 2.179 178.741 176.600 -0.063 0.000 1.048 41 K CA 1.169 57.384 56.287 -0.121 0.000 0.929 41 K CB -1.185 31.237 32.500 -0.130 0.000 0.713 41 K HN 0.370 nan 8.250 nan 0.000 0.439 42 V N 2.043 121.932 119.914 -0.041 0.000 2.392 42 V HA -0.221 3.899 4.120 0.000 0.000 0.249 42 V C 2.442 178.533 176.094 -0.005 0.000 1.059 42 V CA 1.457 63.747 62.300 -0.018 0.000 1.051 42 V CB -0.496 31.333 31.823 0.009 0.000 0.658 42 V HN 0.193 nan 8.190 nan 0.000 0.455 43 L N -0.482 120.737 121.223 -0.007 0.000 2.093 43 L HA -0.146 4.194 4.340 0.000 0.000 0.208 43 L C 2.554 179.417 176.870 -0.012 0.000 1.085 43 L CA 1.466 56.305 54.840 -0.002 0.000 0.755 43 L CB -0.567 41.489 42.059 -0.006 0.000 0.904 43 L HN 0.364 nan 8.230 nan 0.000 0.435 44 E N -0.131 120.052 120.200 -0.027 0.000 2.204 44 E HA -0.183 4.167 4.350 0.000 0.000 0.195 44 E C 2.281 178.869 176.600 -0.019 0.000 0.990 44 E CA 0.658 57.041 56.400 -0.028 0.000 0.821 44 E CB 0.073 29.747 29.700 -0.043 0.000 0.750 44 E HN 0.443 nan 8.360 nan 0.000 0.477 45 R N 0.586 121.076 120.500 -0.016 0.000 2.090 45 R HA 0.024 4.364 4.340 0.000 0.000 0.228 45 R C 0.467 176.766 176.300 -0.002 0.000 1.110 45 R CA 0.629 56.723 56.100 -0.010 0.000 0.973 45 R CB -0.031 30.262 30.300 -0.011 0.000 0.869 45 R HN 0.059 nan 8.270 nan 0.000 0.440 46 N N 1.265 119.967 118.700 0.003 0.000 2.955 46 N HA 0.036 4.776 4.740 0.000 0.000 0.242 46 N C 0.361 175.875 175.510 0.007 0.000 1.123 46 N CA 0.021 53.077 53.050 0.009 0.000 0.949 46 N CB 1.596 40.094 38.487 0.019 0.000 1.214 46 N HN 0.134 nan 8.380 nan 0.000 0.504 47 S N 0.663 116.364 115.700 0.002 0.000 2.447 47 S HA -0.072 4.398 4.470 0.000 0.000 0.233 47 S C 1.449 176.051 174.600 0.002 0.000 1.006 47 S CA 0.628 58.828 58.200 -0.000 0.000 0.957 47 S CB 0.057 63.255 63.200 -0.003 0.000 0.773 47 S HN 0.329 nan 8.310 nan 0.000 0.507 48 K N 1.540 121.943 120.400 0.006 0.000 2.362 48 K HA 0.044 4.364 4.320 0.000 0.000 0.200 48 K C 0.715 177.321 176.600 0.010 0.000 1.046 48 K CA 0.796 57.088 56.287 0.008 0.000 0.952 48 K CB -0.516 31.990 32.500 0.010 0.000 0.753 48 K HN 0.581 nan 8.250 nan 0.000 0.466 49 V N 0.539 120.460 119.914 0.012 0.000 2.364 49 V HA 0.223 4.344 4.120 0.000 0.000 0.272 49 V C -0.598 175.501 176.094 0.007 0.000 1.036 49 V CA -1.218 61.090 62.300 0.015 0.000 0.880 49 V CB 1.171 33.009 31.823 0.025 0.000 0.991 49 V HN -0.056 nan 8.190 nan 0.000 0.460 50 D N 6.080 126.482 120.400 0.003 0.000 2.339 50 D HA 0.370 5.010 4.640 0.000 0.000 0.256 50 D C -1.527 174.769 176.300 -0.008 0.000 1.214 50 D CA -1.802 52.196 54.000 -0.004 0.000 0.877 50 D CB 1.909 42.705 40.800 -0.007 0.000 1.111 50 D HN 0.371 nan 8.370 nan 0.000 0.478 51 P HA -0.051 nan 4.420 nan 0.000 0.220 51 P C 1.258 178.546 177.300 -0.020 0.000 1.144 51 P CA 0.865 63.958 63.100 -0.012 0.000 0.800 51 P CB 0.218 31.910 31.700 -0.014 0.000 0.772 52 G N -0.294 108.493 108.800 -0.022 0.000 2.509 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 52 G C 1.274 176.153 174.900 -0.035 0.000 1.124 52 G CA 0.307 45.391 45.100 -0.027 0.000 0.776 52 G HN 0.320 nan 8.290 nan 0.000 0.547 53 E N -0.226 119.953 120.200 -0.035 0.000 2.478 53 E HA 0.081 4.431 4.350 0.000 0.000 0.194 53 E C 0.335 176.880 176.600 -0.091 0.000 1.045 53 E CA -0.382 55.988 56.400 -0.049 0.000 0.868 53 E CB 0.502 30.186 29.700 -0.026 0.000 0.885 53 E HN 0.149 nan 8.360 nan 0.000 0.505 54 V N 3.321 123.183 119.914 -0.086 0.000 2.415 54 V HA -0.096 4.024 4.120 0.000 0.000 0.252 54 V C 1.525 177.475 176.094 -0.241 0.000 1.043 54 V CA 0.590 62.810 62.300 -0.133 0.000 1.149 54 V CB -0.134 31.652 31.823 -0.062 0.000 1.143 54 V HN 0.210 nan 8.190 nan 0.000 0.478 55 E N 2.334 122.259 120.200 -0.459 0.000 2.130 55 E HA -0.141 4.209 4.350 0.000 0.000 0.196 55 E C 0.582 176.894 176.600 -0.481 0.000 0.998 55 E CA 1.262 57.327 56.400 -0.559 0.000 0.806 55 E CB 0.227 29.367 29.700 -0.934 0.000 0.738 55 E HN 0.858 nan 8.360 nan 0.000 0.459 56 D N -1.915 118.152 120.400 -0.555 0.000 2.878 56 D HA 0.121 4.761 4.640 0.000 0.000 0.211 56 D C -1.551 174.791 176.300 0.069 0.000 1.271 56 D CA -0.365 53.558 54.000 -0.128 0.000 0.845 56 D CB 1.703 42.553 40.800 0.084 0.000 1.679 56 D HN -0.315 nan 8.370 nan 0.000 0.536 57 V N 4.803 124.778 119.914 0.102 0.000 2.304 57 V HA 0.369 4.489 4.120 0.000 0.000 0.262 57 V C 0.310 176.550 176.094 0.244 0.000 1.061 57 V CA -0.388 62.015 62.300 0.172 0.000 0.872 57 V CB 0.331 32.211 31.823 0.095 0.000 1.077 57 V HN 0.453 nan 8.190 nan 0.000 0.480 58 I N 5.002 125.755 120.570 0.304 0.000 2.297 58 I HA 0.309 4.479 4.170 0.000 0.000 0.291 58 I C -0.179 176.143 176.117 0.341 0.000 1.033 58 I CA -0.062 61.401 61.300 0.273 0.000 1.253 58 I CB 0.733 38.859 38.000 0.209 0.000 1.396 58 I HN 0.554 nan 8.210 nan 0.000 0.476 59 W N 5.452 126.790 121.300 0.063 0.000 2.689 59 W HA 0.624 5.284 4.660 0.000 0.000 0.340 59 W C -0.213 176.332 176.519 0.043 0.000 1.060 59 W CA -0.837 56.540 57.345 0.053 0.000 1.218 59 W CB 2.443 31.933 29.460 0.050 0.000 1.410 59 W HN 0.474 nan 8.180 nan 0.000 0.528 60 G N 1.980 110.669 108.800 -0.185 0.000 2.372 60 G HA2 0.538 4.498 3.960 0.000 0.000 0.323 60 G HA3 0.538 4.498 3.960 0.000 0.000 0.323 60 G C -1.663 173.233 174.900 -0.006 0.000 1.152 60 G CA -0.208 44.839 45.100 -0.088 0.000 0.906 60 G HN 0.539 nan 8.290 nan 0.000 0.460 61 C N 2.840 122.183 119.300 0.071 0.000 3.006 61 C HA 0.480 4.940 4.460 0.000 0.000 0.359 61 C C 1.004 176.042 174.990 0.080 0.000 1.103 61 C CA -0.427 58.659 59.018 0.113 0.000 1.286 61 C CB 0.876 28.733 27.740 0.194 0.000 1.694 61 C HN 0.578 nan 8.230 nan 0.000 0.511 62 V N 3.052 123.014 119.914 0.081 0.000 2.423 62 V HA 0.145 4.265 4.120 0.000 0.000 0.233 62 V C 1.425 177.550 176.094 0.052 0.000 1.067 62 V CA 0.950 63.266 62.300 0.027 0.000 1.073 62 V CB -0.535 31.256 31.823 -0.053 0.000 0.715 62 V HN 0.842 nan 8.190 nan 0.000 0.485 63 N N 2.014 120.776 118.700 0.104 0.000 2.892 63 N HA 0.012 4.752 4.740 0.000 0.000 0.300 63 N C 0.265 175.852 175.510 0.129 0.000 1.211 63 N CA 0.240 53.362 53.050 0.120 0.000 1.158 63 N CB -0.156 38.436 38.487 0.175 0.000 1.455 63 N HN 0.539 nan 8.380 nan 0.000 0.524 64 Q N 0.535 120.398 119.800 0.105 0.000 3.047 64 Q HA 0.024 4.364 4.340 0.000 0.000 0.273 64 Q C 0.036 176.117 176.000 0.136 0.000 1.243 64 Q CA 0.327 56.201 55.803 0.119 0.000 0.929 64 Q CB 0.065 28.861 28.738 0.096 0.000 1.721 64 Q HN 0.264 nan 8.270 nan 0.000 0.471 65 T N -0.929 113.714 114.554 0.149 0.000 2.887 65 T HA 0.540 4.890 4.350 0.000 0.000 0.292 65 T C 0.337 175.123 174.700 0.143 0.000 1.087 65 T CA -0.514 61.683 62.100 0.161 0.000 1.009 65 T CB 0.714 69.679 68.868 0.162 0.000 1.203 65 T HN 0.489 nan 8.240 nan 0.000 0.518 66 L N 0.365 121.657 121.223 0.116 0.000 6.223 66 L HA -0.344 3.996 4.340 0.000 0.000 0.053 66 L C 2.018 178.904 176.870 0.027 0.000 2.244 66 L CA 1.502 56.372 54.840 0.049 0.000 1.647 66 L CB -1.315 40.766 42.059 0.037 0.000 2.769 66 L HN 0.804 nan 8.230 nan 0.000 1.016 67 E N -0.294 119.908 120.200 0.003 0.000 2.097 67 E HA -0.254 4.096 4.350 0.000 0.000 0.196 67 E C 1.620 178.248 176.600 0.047 0.000 1.000 67 E CA 2.049 58.447 56.400 -0.003 0.000 0.804 67 E CB -0.170 29.520 29.700 -0.016 0.000 0.740 67 E HN 0.478 nan 8.360 nan 0.000 0.454 68 Q N 0.186 120.039 119.800 0.089 0.000 2.247 68 Q HA 0.149 4.489 4.340 0.000 0.000 0.205 68 Q C 0.357 176.444 176.000 0.144 0.000 0.896 68 Q CA -0.224 55.653 55.803 0.123 0.000 0.950 68 Q CB 1.015 29.840 28.738 0.145 0.000 1.054 68 Q HN 0.087 nan 8.270 nan 0.000 0.482 69 G N -1.033 107.863 108.800 0.160 0.000 2.488 69 G HA2 0.260 4.220 3.960 0.000 0.000 0.318 69 G HA3 0.260 4.220 3.960 0.000 0.000 0.318 69 G C -1.151 173.971 174.900 0.369 0.000 1.188 69 G CA -0.578 44.673 45.100 0.253 0.000 0.944 69 G HN 0.445 nan 8.290 nan 0.000 0.495 70 W N -0.569 120.742 121.300 0.018 0.000 5.324 70 W HA -0.178 4.482 4.660 0.000 0.000 0.404 70 W C 0.838 177.363 176.519 0.010 0.000 1.566 70 W CA 0.315 57.666 57.345 0.010 0.000 0.927 70 W CB -1.863 27.597 29.460 -0.001 0.000 2.757 70 W HN 1.061 nan 8.180 nan 0.000 1.382 71 N N 0.225 119.011 118.700 0.144 0.000 2.608 71 N HA -0.248 4.492 4.740 0.000 0.000 0.273 71 N C 0.787 176.363 175.510 0.111 0.000 1.133 71 N CA 1.056 54.169 53.050 0.105 0.000 0.726 71 N CB -0.915 37.612 38.487 0.067 0.000 0.890 71 N HN 0.615 nan 8.380 nan 0.000 0.548 72 I N 0.476 121.115 120.570 0.115 0.000 2.657 72 I HA -0.218 3.952 4.170 0.000 0.000 0.261 72 I C 1.900 178.007 176.117 -0.017 0.000 1.212 72 I CA 1.503 62.840 61.300 0.063 0.000 1.453 72 I CB -0.253 37.801 38.000 0.089 0.000 1.092 72 I HN 0.645 nan 8.210 nan 0.000 0.452 73 A N 1.042 123.889 122.820 0.045 0.000 1.908 73 A HA -0.279 4.041 4.320 0.000 0.000 0.218 73 A C 2.307 179.859 177.584 -0.054 0.000 1.181 73 A CA 1.934 53.981 52.037 0.016 0.000 0.627 73 A CB -0.522 18.567 19.000 0.148 0.000 0.818 73 A HN 0.460 nan 8.150 nan 0.000 0.445 74 R N -0.896 119.597 120.500 -0.011 0.000 2.093 74 R HA 0.044 4.385 4.340 0.000 0.000 0.224 74 R C 1.955 178.222 176.300 -0.054 0.000 1.101 74 R CA 1.522 57.606 56.100 -0.025 0.000 0.979 74 R CB -0.476 29.825 30.300 0.002 0.000 0.877 74 R HN 0.407 nan 8.270 nan 0.000 0.441 75 M N 0.005 119.579 119.600 -0.043 0.000 2.149 75 M HA -0.039 4.441 4.480 0.000 0.000 0.261 75 M C 2.097 178.338 176.300 -0.098 0.000 1.064 75 M CA 1.866 57.133 55.300 -0.055 0.000 1.102 75 M CB -1.167 31.414 32.600 -0.031 0.000 1.369 75 M HN 0.308 nan 8.290 nan 0.000 0.408 76 A N -0.775 121.948 122.820 -0.162 0.000 1.874 76 A HA -0.068 4.252 4.320 0.000 0.000 0.214 76 A C 2.411 179.888 177.584 -0.178 0.000 1.189 76 A CA 1.746 53.646 52.037 -0.228 0.000 0.615 76 A CB -0.963 17.760 19.000 -0.463 0.000 0.830 76 A HN 0.458 nan 8.150 nan 0.000 0.443 77 S N -0.390 115.214 115.700 -0.160 0.000 2.420 77 S HA -0.111 4.359 4.470 0.000 0.000 0.237 77 S C 1.802 176.376 174.600 -0.044 0.000 1.023 77 S CA 1.429 59.573 58.200 -0.093 0.000 0.991 77 S CB -0.544 62.621 63.200 -0.058 0.000 0.792 77 S HN 0.467 nan 8.310 nan 0.000 0.488 78 L N 0.121 121.313 121.223 -0.052 0.000 2.240 78 L HA 0.154 4.494 4.340 0.000 0.000 0.211 78 L C 1.901 178.775 176.870 0.007 0.000 1.106 78 L CA 0.772 55.597 54.840 -0.025 0.000 0.793 78 L CB -0.240 41.769 42.059 -0.083 0.000 0.927 78 L HN 0.375 nan 8.230 nan 0.000 0.446 79 M N -0.967 118.618 119.600 -0.025 0.000 2.551 79 M HA 0.132 4.612 4.480 0.000 0.000 0.252 79 M C -0.119 176.171 176.300 -0.017 0.000 1.219 79 M CA 0.114 55.406 55.300 -0.013 0.000 0.978 79 M CB 0.089 32.676 32.600 -0.021 0.000 1.533 79 M HN 0.057 nan 8.290 nan 0.000 0.474 80 T N -0.763 113.778 114.554 -0.022 0.000 2.841 80 T HA 0.183 4.533 4.350 0.000 0.000 0.276 80 T C 1.001 175.692 174.700 -0.016 0.000 1.003 80 T CA -0.767 61.313 62.100 -0.033 0.000 0.995 80 T CB 1.215 70.051 68.868 -0.055 0.000 1.260 80 T HN 0.271 nan 8.240 nan 0.000 0.581 81 Q N 0.361 120.147 119.800 -0.024 0.000 2.444 81 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 81 Q C 0.158 176.149 176.000 -0.015 0.000 0.948 81 Q CA 0.283 56.073 55.803 -0.021 0.000 0.946 81 Q CB -0.271 28.451 28.738 -0.026 0.000 1.027 81 Q HN 0.449 nan 8.270 nan 0.000 0.513 82 I N 3.999 124.564 120.570 -0.007 0.000 2.505 82 I HA 0.175 4.345 4.170 0.000 0.000 0.287 82 I C -2.043 174.090 176.117 0.028 0.000 1.104 82 I CA -2.244 59.056 61.300 0.000 0.000 1.387 82 I CB -0.249 37.748 38.000 -0.005 0.000 1.404 82 I HN -0.092 nan 8.210 nan 0.000 0.528 83 P HA 0.004 nan 4.420 nan 0.000 0.270 83 P C 0.825 178.196 177.300 0.119 0.000 1.221 83 P CA 0.162 63.270 63.100 0.013 0.000 0.788 83 P CB 0.359 32.048 31.700 -0.019 0.000 0.904 84 H N -0.612 118.445 119.070 -0.021 0.000 2.524 84 H HA -0.088 4.469 4.556 0.000 0.000 0.282 84 H C 1.664 176.982 175.328 -0.017 0.000 1.016 84 H CA 1.309 57.347 56.048 -0.017 0.000 1.270 84 H CB -0.182 29.573 29.762 -0.012 0.000 1.394 84 H HN 0.531 nan 8.280 nan 0.000 0.568 85 T N -1.182 113.432 114.554 0.100 0.000 2.881 85 T HA -0.066 4.284 4.350 0.000 0.000 0.270 85 T C 1.255 175.964 174.700 0.015 0.000 1.068 85 T CA 0.308 62.433 62.100 0.041 0.000 1.131 85 T CB -0.088 68.787 68.868 0.011 0.000 0.871 85 T HN -0.007 nan 8.240 nan 0.000 0.479 86 S N 1.301 117.008 115.700 0.011 0.000 2.614 86 S HA 0.682 5.152 4.470 0.000 0.000 0.265 86 S C 0.601 175.195 174.600 -0.011 0.000 1.303 86 S CA -0.542 57.646 58.200 -0.021 0.000 1.000 86 S CB 1.000 64.182 63.200 -0.029 0.000 0.935 86 S HN 0.775 nan 8.310 nan 0.000 0.551 87 A N 0.656 123.461 122.820 -0.025 0.000 2.378 87 A HA 0.949 5.269 4.320 0.000 0.000 0.293 87 A C -0.226 177.368 177.584 0.018 0.000 1.250 87 A CA -0.326 51.711 52.037 0.000 0.000 0.915 87 A CB 0.451 19.456 19.000 0.008 0.000 1.402 87 A HN 1.489 nan 8.150 nan 0.000 0.502 88 A N -0.582 122.263 122.820 0.042 0.000 2.580 88 A HA 0.576 4.896 4.320 0.000 0.000 0.301 88 A C -1.207 176.424 177.584 0.079 0.000 1.054 88 A CA -0.108 51.969 52.037 0.066 0.000 0.751 88 A CB 0.409 19.432 19.000 0.038 0.000 1.275 88 A HN 1.453 nan 8.150 nan 0.000 0.403 89 Q N 0.295 120.164 119.800 0.114 0.000 2.345 89 Q HA 0.781 5.121 4.340 0.000 0.000 0.275 89 Q C -1.149 174.933 176.000 0.138 0.000 1.063 89 Q CA -0.817 55.048 55.803 0.104 0.000 0.819 89 Q CB 2.048 30.841 28.738 0.092 0.000 1.356 89 Q HN 0.434 nan 8.270 nan 0.000 0.418 90 T N 1.903 116.527 114.554 0.118 0.000 2.753 90 T HA 0.403 4.753 4.350 0.000 0.000 0.297 90 T C -0.308 174.446 174.700 0.090 0.000 0.981 90 T CA -0.467 61.718 62.100 0.141 0.000 0.956 90 T CB 0.867 69.821 68.868 0.142 0.000 0.936 90 T HN 0.424 nan 8.240 nan 0.000 0.463 91 V N 3.299 123.260 119.914 0.078 0.000 2.509 91 V HA 0.591 4.711 4.120 0.000 0.000 0.284 91 V C 0.407 176.511 176.094 0.016 0.000 1.047 91 V CA -0.527 61.794 62.300 0.035 0.000 0.952 91 V CB 1.645 33.478 31.823 0.017 0.000 0.988 91 V HN 0.865 nan 8.190 nan 0.000 0.469 92 S N 4.924 120.625 115.700 0.002 0.000 2.707 92 S HA 0.565 5.035 4.470 0.000 0.000 0.303 92 S C -0.190 174.393 174.600 -0.029 0.000 1.132 92 S CA -0.719 57.474 58.200 -0.012 0.000 1.046 92 S CB 0.619 63.815 63.200 -0.007 0.000 1.004 92 S HN 0.788 nan 8.310 nan 0.000 0.483 93 R N 5.145 125.620 120.500 -0.041 0.000 2.688 93 R HA 0.374 4.714 4.340 0.000 0.000 0.396 93 R C 0.229 176.495 176.300 -0.057 0.000 1.081 93 R CA -0.060 56.013 56.100 -0.045 0.000 1.093 93 R CB -0.445 29.829 30.300 -0.043 0.000 1.338 93 R HN 0.924 nan 8.270 nan 0.000 0.613 94 L N -1.712 119.460 121.223 -0.085 0.000 6.963 94 L HA -0.525 3.815 4.340 0.000 0.000 0.053 94 L C 1.501 178.311 176.870 -0.101 0.000 1.740 94 L CA 1.431 56.180 54.840 -0.151 0.000 1.613 94 L CB -1.273 40.697 42.059 -0.148 0.000 2.780 94 L HN 0.348 nan 8.230 nan 0.000 1.092 95 C N -0.025 119.245 119.300 -0.049 0.000 2.391 95 C HA -0.146 4.314 4.460 0.000 0.000 0.276 95 C C 2.188 177.240 174.990 0.103 0.000 1.217 95 C CA 1.108 60.221 59.018 0.160 0.000 1.766 95 C CB -1.754 26.162 27.740 0.294 0.000 2.046 95 C HN 0.872 nan 8.230 nan 0.000 0.475 96 G N -0.039 108.779 108.800 0.029 0.000 3.026 96 G HA2 0.082 4.042 3.960 0.000 0.000 0.208 96 G HA3 0.082 4.042 3.960 0.000 0.000 0.208 96 G C 1.429 176.293 174.900 -0.060 0.000 1.169 96 G CA 0.677 45.767 45.100 -0.015 0.000 0.788 96 G HN 0.540 nan 8.290 nan 0.000 0.533 97 S N 0.922 116.593 115.700 -0.048 0.000 2.369 97 S HA -0.257 4.213 4.470 0.000 0.000 0.225 97 S C 2.589 177.129 174.600 -0.099 0.000 1.043 97 S CA 1.738 59.900 58.200 -0.063 0.000 1.074 97 S CB -0.508 62.666 63.200 -0.043 0.000 0.962 97 S HN 0.487 nan 8.310 nan 0.000 0.433 98 S N 0.685 116.315 115.700 -0.116 0.000 2.387 98 S HA -0.130 4.340 4.470 0.000 0.000 0.230 98 S C 1.857 176.362 174.600 -0.159 0.000 1.035 98 S CA 1.679 59.778 58.200 -0.168 0.000 1.014 98 S CB -0.359 62.737 63.200 -0.173 0.000 0.836 98 S HN 0.529 nan 8.310 nan 0.000 0.466 99 M N 0.305 119.807 119.600 -0.163 0.000 2.288 99 M HA -0.004 4.476 4.480 0.000 0.000 0.266 99 M C 1.987 178.024 176.300 -0.439 0.000 1.072 99 M CA 1.204 56.357 55.300 -0.245 0.000 1.132 99 M CB -0.151 32.311 32.600 -0.231 0.000 1.386 99 M HN 0.285 nan 8.290 nan 0.000 0.432 100 S N 0.922 116.423 115.700 -0.331 0.000 2.399 100 S HA -0.063 4.407 4.470 0.000 0.000 0.231 100 S C 1.990 176.510 174.600 -0.134 0.000 1.022 100 S CA 1.130 59.164 58.200 -0.276 0.000 0.983 100 S CB -0.437 62.685 63.200 -0.131 0.000 0.803 100 S HN 0.660 nan 8.310 nan 0.000 0.480 101 A N 1.795 124.554 122.820 -0.102 0.000 1.865 101 A HA -0.109 4.211 4.320 0.000 0.000 0.217 101 A C 2.123 179.702 177.584 -0.008 0.000 1.191 101 A CA 1.634 53.652 52.037 -0.032 0.000 0.623 101 A CB -0.929 18.047 19.000 -0.041 0.000 0.826 101 A HN 0.427 nan 8.150 nan 0.000 0.444 102 L N -0.220 120.989 121.223 -0.024 0.000 2.013 102 L HA -0.255 4.086 4.340 0.000 0.000 0.212 102 L C 2.316 179.256 176.870 0.117 0.000 1.073 102 L CA 2.628 57.500 54.840 0.053 0.000 0.753 102 L CB -0.947 41.166 42.059 0.090 0.000 0.890 102 L HN 0.614 nan 8.230 nan 0.000 0.432 103 H N -1.724 117.320 119.070 -0.044 0.000 2.293 103 H HA -0.148 4.409 4.556 0.000 0.000 0.300 103 H C 1.997 177.273 175.328 -0.086 0.000 1.082 103 H CA 1.389 57.396 56.048 -0.068 0.000 1.308 103 H CB -0.277 29.448 29.762 -0.062 0.000 1.375 103 H HN 0.375 nan 8.280 nan 0.000 0.495 104 T N 0.936 115.530 114.554 0.067 0.000 2.653 104 T HA -0.274 4.076 4.350 0.000 0.000 0.268 104 T C 2.318 176.949 174.700 -0.115 0.000 1.035 104 T CA 1.316 63.411 62.100 -0.009 0.000 1.154 104 T CB -0.538 68.336 68.868 0.009 0.000 0.862 104 T HN 0.472 nan 8.240 nan 0.000 0.441 105 A N 1.631 124.355 122.820 -0.160 0.000 1.845 105 A HA 0.111 4.431 4.320 0.000 0.000 0.215 105 A C 2.719 180.000 177.584 -0.505 0.000 1.195 105 A CA 2.186 53.937 52.037 -0.478 0.000 0.616 105 A CB -1.428 17.402 19.000 -0.284 0.000 0.832 105 A HN 0.535 nan 8.150 nan 0.000 0.443 106 A N -0.775 121.905 122.820 -0.233 0.000 1.881 106 A HA -0.351 3.969 4.320 0.000 0.000 0.219 106 A C 2.117 179.594 177.584 -0.180 0.000 1.215 106 A CA 2.223 54.160 52.037 -0.166 0.000 0.648 106 A CB -0.978 17.970 19.000 -0.087 0.000 0.832 106 A HN 0.661 nan 8.150 nan 0.000 0.455 107 Q N -1.040 118.672 119.800 -0.147 0.000 2.173 107 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 107 Q C 2.398 178.319 176.000 -0.130 0.000 0.989 107 Q CA 1.626 57.360 55.803 -0.116 0.000 0.872 107 Q CB -0.432 28.257 28.738 -0.082 0.000 0.909 107 Q HN 0.745 nan 8.270 nan 0.000 0.420 108 A N 0.700 123.385 122.820 -0.225 0.000 1.855 108 A HA -0.174 4.146 4.320 0.000 0.000 0.215 108 A C 2.004 179.497 177.584 -0.151 0.000 1.191 108 A CA 1.207 53.115 52.037 -0.215 0.000 0.613 108 A CB -0.631 18.103 19.000 -0.443 0.000 0.829 108 A HN 0.329 nan 8.150 nan 0.000 0.442 109 I N -0.438 119.978 120.570 -0.258 0.000 2.208 109 I HA -0.352 3.818 4.170 0.000 0.000 0.245 109 I C 2.706 178.812 176.117 -0.019 0.000 1.097 109 I CA 1.845 63.108 61.300 -0.063 0.000 1.363 109 I CB -0.452 37.508 38.000 -0.066 0.000 1.051 109 I HN 0.376 nan 8.210 nan 0.000 0.413 110 M N 0.204 119.773 119.600 -0.051 0.000 2.117 110 M HA -0.155 4.325 4.480 0.000 0.000 0.262 110 M C 2.259 178.550 176.300 -0.014 0.000 1.065 110 M CA 2.241 57.523 55.300 -0.030 0.000 1.114 110 M CB -0.943 31.629 32.600 -0.047 0.000 1.361 110 M HN 0.357 nan 8.290 nan 0.000 0.408 111 T N -2.264 112.280 114.554 -0.016 0.000 3.160 111 T HA 0.256 4.606 4.350 0.000 0.000 0.257 111 T C 1.379 176.091 174.700 0.020 0.000 1.147 111 T CA 0.520 62.620 62.100 -0.000 0.000 1.064 111 T CB -0.497 68.370 68.868 -0.002 0.000 0.949 111 T HN 0.687 nan 8.240 nan 0.000 0.526 112 G N 1.797 110.617 108.800 0.033 0.000 2.160 112 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 112 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 112 G C 0.172 175.116 174.900 0.075 0.000 1.022 112 G CA -0.058 45.073 45.100 0.052 0.000 0.741 112 G HN 0.559 nan 8.290 nan 0.000 0.508 113 N N 0.978 119.740 118.700 0.102 0.000 2.635 113 N HA 0.506 5.246 4.740 0.000 0.000 0.307 113 N C 0.688 176.360 175.510 0.271 0.000 1.433 113 N CA 0.952 54.086 53.050 0.140 0.000 0.973 113 N CB 0.849 39.407 38.487 0.118 0.000 1.304 113 N HN 1.288 nan 8.380 nan 0.000 0.507 114 G N -0.497 108.462 108.800 0.264 0.000 2.350 114 G HA2 -0.004 3.956 3.960 0.000 0.000 0.304 114 G HA3 -0.004 3.956 3.960 0.000 0.000 0.304 114 G C -0.825 174.277 174.900 0.336 0.000 1.421 114 G CA -0.404 44.918 45.100 0.371 0.000 0.934 114 G HN 0.036 nan 8.290 nan 0.000 0.632 115 D N -1.709 118.846 120.400 0.259 0.000 2.218 115 D HA 0.224 4.864 4.640 0.000 0.000 0.307 115 D C 0.028 176.456 176.300 0.214 0.000 1.086 115 D CA 0.753 54.869 54.000 0.193 0.000 0.886 115 D CB 1.884 42.739 40.800 0.092 0.000 1.645 115 D HN 0.325 nan 8.370 nan 0.000 0.523 116 V N 2.363 122.369 119.914 0.154 0.000 2.532 116 V HA 0.373 4.493 4.120 0.000 0.000 0.294 116 V C -1.059 175.071 176.094 0.060 0.000 1.036 116 V CA -0.622 61.766 62.300 0.148 0.000 0.876 116 V CB 1.509 33.361 31.823 0.049 0.000 1.012 116 V HN -0.125 nan 8.190 nan 0.000 0.432 117 F N 3.074 123.060 119.950 0.060 0.000 2.575 117 F HA 0.774 5.302 4.527 0.000 0.000 0.330 117 F C 0.090 175.945 175.800 0.091 0.000 1.056 117 F CA -1.190 56.854 58.000 0.073 0.000 0.964 117 F CB 2.166 41.211 39.000 0.074 0.000 1.258 117 F HN 0.144 nan 8.300 nan 0.000 0.484 118 V N 2.825 122.912 119.914 0.289 0.000 2.409 118 V HA 0.534 4.654 4.120 0.000 0.000 0.290 118 V C -0.913 175.367 176.094 0.310 0.000 1.017 118 V CA -0.806 61.646 62.300 0.254 0.000 0.841 118 V CB 1.477 33.421 31.823 0.203 0.000 1.003 118 V HN 0.601 nan 8.190 nan 0.000 0.426 119 V N 2.342 122.409 119.914 0.255 0.000 2.555 119 V HA 1.129 5.249 4.120 0.000 0.000 0.302 119 V C 0.228 176.334 176.094 0.020 0.000 1.038 119 V CA 0.122 62.529 62.300 0.178 0.000 0.887 119 V CB 1.266 33.152 31.823 0.105 0.000 0.991 119 V HN 0.937 nan 8.190 nan 0.000 0.434 120 G N 1.603 110.197 108.800 -0.344 0.000 2.664 120 G HA2 0.887 4.847 3.960 0.000 0.000 0.303 120 G HA3 0.887 4.847 3.960 0.000 0.000 0.303 120 G C -0.427 173.570 174.900 -1.505 0.000 1.243 120 G CA -0.285 44.179 45.100 -1.060 0.000 0.826 120 G HN 1.686 nan 8.290 nan 0.000 0.498 121 G N -1.819 105.867 108.800 -1.858 0.000 2.691 121 G HA2 0.647 4.607 3.960 0.000 0.000 0.298 121 G HA3 0.647 4.607 3.960 0.000 0.000 0.298 121 G C -1.995 172.600 174.900 -0.509 0.000 1.471 121 G CA 0.306 44.695 45.100 -1.185 0.000 0.912 121 G HN 1.560 nan 8.290 nan 0.000 0.553 122 V N 0.122 120.010 119.914 -0.042 0.000 3.130 122 V HA 0.986 5.107 4.120 0.000 0.000 0.310 122 V C -1.532 174.639 176.094 0.128 0.000 1.158 122 V CA -0.884 61.549 62.300 0.220 0.000 1.029 122 V CB 2.409 34.558 31.823 0.544 0.000 1.057 122 V HN 1.113 nan 8.190 nan 0.000 0.436 123 E N 2.295 122.544 120.200 0.083 0.000 2.651 123 E HA 0.250 4.600 4.350 0.000 0.000 0.360 123 E C -1.655 174.958 176.600 0.021 0.000 0.932 123 E CA -0.330 56.112 56.400 0.070 0.000 0.761 123 E CB 0.394 30.105 29.700 0.018 0.000 1.462 123 E HN 0.777 nan 8.360 nan 0.000 0.392 124 H N 6.667 125.734 119.070 -0.005 0.000 2.821 124 H HA 0.257 4.813 4.556 0.000 0.000 0.262 124 H C 0.608 175.915 175.328 -0.035 0.000 1.402 124 H CA -0.052 55.958 56.048 -0.064 0.000 1.293 124 H CB 0.385 30.109 29.762 -0.063 0.000 1.533 124 H HN 0.682 nan 8.280 nan 0.000 0.528 125 M N 1.687 121.261 119.600 -0.042 0.000 2.557 125 M HA -0.013 4.467 4.480 0.000 0.000 0.259 125 M C 2.135 178.461 176.300 0.043 0.000 1.086 125 M CA 0.944 56.250 55.300 0.010 0.000 1.096 125 M CB 0.287 32.834 32.600 -0.089 0.000 1.424 125 M HN 0.527 nan 8.290 nan 0.000 0.488 126 G N -0.748 108.063 108.800 0.018 0.000 2.408 126 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 126 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 126 G C 1.165 176.212 174.900 0.245 0.000 1.156 126 G CA 0.464 45.605 45.100 0.070 0.000 0.793 126 G HN 0.532 nan 8.290 nan 0.000 0.535 127 H N -1.456 117.816 119.070 0.337 0.000 2.525 127 H HA 0.259 4.815 4.556 0.000 0.000 0.275 127 H C 0.105 175.424 175.328 -0.014 0.000 0.984 127 H CA 0.042 56.116 56.048 0.044 0.000 1.264 127 H CB 0.990 30.619 29.762 -0.221 0.000 1.432 127 H HN 0.139 nan 8.280 nan 0.000 0.549 128 V N 2.584 122.610 119.914 0.187 0.000 2.384 128 V HA 0.045 4.166 4.120 0.000 0.000 0.257 128 V C 0.068 176.255 176.094 0.155 0.000 0.969 128 V CA -0.714 61.660 62.300 0.122 0.000 0.910 128 V CB 0.615 32.540 31.823 0.170 0.000 1.150 128 V HN 0.334 nan 8.190 nan 0.000 0.481 129 S N 3.127 118.900 115.700 0.121 0.000 2.553 129 S HA -0.056 4.415 4.470 0.000 0.000 0.293 129 S C 1.471 176.200 174.600 0.215 0.000 1.296 129 S CA 0.622 58.912 58.200 0.150 0.000 1.046 129 S CB 0.290 63.571 63.200 0.135 0.000 0.810 129 S HN 0.883 nan 8.310 nan 0.000 0.505 130 M N 1.063 120.796 119.600 0.222 0.000 2.539 130 M HA 0.052 4.532 4.480 0.000 0.000 0.261 130 M C 0.686 177.124 176.300 0.230 0.000 1.069 130 M CA 1.367 56.850 55.300 0.305 0.000 1.081 130 M CB -0.324 32.524 32.600 0.414 0.000 1.412 130 M HN 0.514 nan 8.290 nan 0.000 0.482 131 M N -0.562 119.157 119.600 0.198 0.000 2.405 131 M HA 0.260 4.740 4.480 0.000 0.000 0.292 131 M C -0.347 176.048 176.300 0.157 0.000 1.111 131 M CA -0.130 55.264 55.300 0.156 0.000 0.979 131 M CB -1.361 31.322 32.600 0.139 0.000 1.426 131 M HN 0.266 nan 8.290 nan 0.000 0.509 132 H N 0.686 119.809 119.070 0.088 0.000 2.690 132 H HA 0.462 5.018 4.556 0.000 0.000 0.314 132 H C 0.874 176.239 175.328 0.061 0.000 1.069 132 H CA 0.953 57.044 56.048 0.072 0.000 1.436 132 H CB 0.506 30.314 29.762 0.078 0.000 1.462 132 H HN 0.603 nan 8.280 nan 0.000 0.511 133 G N 4.041 112.539 108.800 -0.503 0.000 2.370 133 G HA2 -0.158 3.802 3.960 0.000 0.000 0.295 133 G HA3 -0.158 3.802 3.960 0.000 0.000 0.295 133 G C -0.849 173.971 174.900 -0.132 0.000 1.045 133 G CA 0.367 45.252 45.100 -0.359 0.000 1.199 133 G HN 0.616 nan 8.290 nan 0.000 0.513 134 V N 0.639 120.508 119.914 -0.076 0.000 2.407 134 V HA 0.501 4.621 4.120 0.000 0.000 0.291 134 V C -0.338 175.740 176.094 -0.027 0.000 1.018 134 V CA -0.694 61.587 62.300 -0.030 0.000 0.842 134 V CB 2.061 33.887 31.823 0.005 0.000 0.996 134 V HN 0.420 nan 8.190 nan 0.000 0.426 135 D N 5.388 125.770 120.400 -0.030 0.000 2.472 135 D HA 0.529 5.169 4.640 0.000 0.000 0.234 135 D C -2.369 173.913 176.300 -0.029 0.000 1.088 135 D CA -1.177 52.805 54.000 -0.030 0.000 0.882 135 D CB 1.371 42.148 40.800 -0.038 0.000 1.037 135 D HN 0.363 nan 8.370 nan 0.000 0.520 136 P HA 0.132 nan 4.420 nan 0.000 0.267 136 P C -0.637 176.643 177.300 -0.033 0.000 1.209 136 P CA -0.365 62.726 63.100 -0.014 0.000 0.763 136 P CB 0.429 32.131 31.700 0.004 0.000 0.816 137 N N 4.522 123.195 118.700 -0.045 0.000 2.408 137 N HA 0.144 4.884 4.740 0.000 0.000 0.257 137 N C -1.718 173.766 175.510 -0.043 0.000 1.064 137 N CA -2.107 50.886 53.050 -0.095 0.000 0.952 137 N CB 0.591 39.012 38.487 -0.110 0.000 1.093 137 N HN 0.124 nan 8.380 nan 0.000 0.490 138 P HA -0.136 nan 4.420 nan 0.000 0.216 138 P C 0.270 177.697 177.300 0.213 0.000 1.150 138 P CA 1.433 64.585 63.100 0.087 0.000 0.837 138 P CB -0.013 31.759 31.700 0.120 0.000 0.786 139 H N -2.323 116.786 119.070 0.065 0.000 2.560 139 H HA -0.041 4.515 4.556 0.000 0.000 0.283 139 H C 1.876 177.306 175.328 0.170 0.000 1.028 139 H CA 0.245 56.363 56.048 0.116 0.000 1.221 139 H CB -0.224 29.601 29.762 0.104 0.000 1.363 139 H HN 0.116 nan 8.280 nan 0.000 0.594 140 M N 0.687 120.412 119.600 0.209 0.000 2.156 140 M HA -0.088 4.392 4.480 0.000 0.000 0.264 140 M C 2.038 178.445 176.300 0.179 0.000 1.067 140 M CA 1.328 56.728 55.300 0.167 0.000 1.131 140 M CB -0.020 32.628 32.600 0.080 0.000 1.368 140 M HN -0.089 nan 8.290 nan 0.000 0.416 141 S N 0.554 116.332 115.700 0.131 0.000 2.462 141 S HA -0.112 4.358 4.470 0.000 0.000 0.243 141 S C 1.656 176.300 174.600 0.074 0.000 1.003 141 S CA 1.120 59.373 58.200 0.089 0.000 0.970 141 S CB -0.626 62.614 63.200 0.067 0.000 0.762 141 S HN 0.486 nan 8.310 nan 0.000 0.510 142 L N -0.241 121.048 121.223 0.110 0.000 2.131 142 L HA 0.126 4.466 4.340 0.000 0.000 0.206 142 L C 1.326 178.094 176.870 -0.171 0.000 1.087 142 L CA 1.656 56.470 54.840 -0.043 0.000 0.767 142 L CB -0.308 41.706 42.059 -0.075 0.000 0.917 142 L HN 0.265 nan 8.230 nan 0.000 0.441 143 Y N -1.450 118.863 120.300 0.021 0.000 2.462 143 Y HA 0.623 5.173 4.550 0.000 0.000 0.253 143 Y C 0.899 176.806 175.900 0.013 0.000 1.095 143 Y CA 0.021 58.130 58.100 0.015 0.000 1.283 143 Y CB -0.145 38.326 38.460 0.018 0.000 1.138 143 Y HN 0.113 nan 8.280 nan 0.000 0.522 144 A N -0.120 122.798 122.820 0.164 0.000 2.535 144 A HA 0.867 5.187 4.320 0.000 0.000 0.296 144 A C -1.302 176.321 177.584 0.064 0.000 1.248 144 A CA -0.515 51.578 52.037 0.094 0.000 0.686 144 A CB 0.113 19.165 19.000 0.087 0.000 1.315 144 A HN 0.028 nan 8.150 nan 0.000 0.460 145 A N 0.149 122.996 122.820 0.045 0.000 2.260 145 A HA 0.525 4.845 4.320 0.000 0.000 0.308 145 A C 0.828 178.433 177.584 0.034 0.000 1.254 145 A CA -0.022 52.035 52.037 0.033 0.000 0.874 145 A CB 0.376 19.388 19.000 0.020 0.000 1.153 145 A HN 0.878 nan 8.150 nan 0.000 0.527 146 K N 2.466 122.888 120.400 0.036 0.000 2.211 146 K HA -0.183 4.138 4.320 0.000 0.000 0.204 146 K C 1.679 178.297 176.600 0.030 0.000 1.047 146 K CA 1.649 57.957 56.287 0.035 0.000 0.935 146 K CB -0.108 32.414 32.500 0.036 0.000 0.728 146 K HN 0.779 nan 8.250 nan 0.000 0.452 147 A N 0.324 123.159 122.820 0.025 0.000 2.067 147 A HA -0.050 4.270 4.320 0.000 0.000 0.219 147 A C 1.913 179.504 177.584 0.010 0.000 1.158 147 A CA 1.435 53.484 52.037 0.020 0.000 0.661 147 A CB -0.252 18.756 19.000 0.014 0.000 0.801 147 A HN 0.317 nan 8.150 nan 0.000 0.452 148 S N -0.160 115.546 115.700 0.010 0.000 2.537 148 S HA -0.021 4.449 4.470 0.000 0.000 0.240 148 S C 1.817 176.422 174.600 0.009 0.000 0.981 148 S CA 0.755 58.958 58.200 0.004 0.000 0.948 148 S CB -0.284 62.922 63.200 0.011 0.000 0.759 148 S HN 0.761 nan 8.310 nan 0.000 0.531 149 G N 1.493 110.304 108.800 0.019 0.000 2.404 149 G HA2 -0.004 3.956 3.960 0.000 0.000 0.213 149 G HA3 -0.004 3.956 3.960 0.000 0.000 0.213 149 G C 0.469 175.394 174.900 0.041 0.000 1.189 149 G CA -0.110 45.007 45.100 0.028 0.000 0.796 149 G HN 0.432 nan 8.290 nan 0.000 0.532 150 M N 2.356 121.982 119.600 0.043 0.000 2.802 150 M HA 0.093 4.573 4.480 0.000 0.000 0.335 150 M C 1.483 177.776 176.300 -0.012 0.000 1.744 150 M CA -0.176 55.160 55.300 0.061 0.000 1.363 150 M CB 0.713 33.359 32.600 0.077 0.000 1.965 150 M HN 0.055 nan 8.290 nan 0.000 0.460 151 M N 1.547 121.180 119.600 0.055 0.000 2.108 151 M HA -0.169 4.311 4.480 0.000 0.000 0.257 151 M C 2.065 178.210 176.300 -0.257 0.000 1.071 151 M CA 2.122 57.470 55.300 0.080 0.000 1.093 151 M CB -1.904 30.888 32.600 0.319 0.000 1.345 151 M HN 0.855 nan 8.290 nan 0.000 0.403 152 G N 0.265 108.641 108.800 -0.706 0.000 2.440 152 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 152 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 152 G C 1.710 175.799 174.900 -1.351 0.000 1.154 152 G CA 0.573 44.340 45.100 -2.221 0.000 0.767 152 G HN 0.450 nan 8.290 nan 0.000 0.552 153 L N 1.245 122.077 121.223 -0.652 0.000 2.141 153 L HA -0.057 4.283 4.340 0.000 0.000 0.209 153 L C 3.230 179.930 176.870 -0.282 0.000 1.094 153 L CA 1.608 56.256 54.840 -0.320 0.000 0.763 153 L CB -0.973 41.012 42.059 -0.123 0.000 0.908 153 L HN 0.414 nan 8.230 nan 0.000 0.437 154 T N -2.843 111.548 114.554 -0.272 0.000 3.007 154 T HA -0.025 4.326 4.350 0.000 0.000 0.270 154 T C 1.758 176.329 174.700 -0.215 0.000 1.107 154 T CA 0.867 62.864 62.100 -0.171 0.000 1.118 154 T CB -0.054 68.764 68.868 -0.084 0.000 0.889 154 T HN 0.320 nan 8.240 nan 0.000 0.506 155 A N 1.366 123.927 122.820 -0.431 0.000 1.911 155 A HA 0.121 4.442 4.320 0.000 0.000 0.212 155 A C 2.447 179.857 177.584 -0.289 0.000 1.189 155 A CA 0.509 52.285 52.037 -0.436 0.000 0.639 155 A CB -0.298 18.075 19.000 -1.045 0.000 0.839 155 A HN 0.346 nan 8.150 nan 0.000 0.449 156 E N -0.323 119.692 120.200 -0.308 0.000 2.049 156 E HA -0.266 4.085 4.350 0.000 0.000 0.198 156 E C 1.992 178.533 176.600 -0.098 0.000 1.007 156 E CA 1.765 58.068 56.400 -0.161 0.000 0.809 156 E CB -0.429 29.195 29.700 -0.128 0.000 0.749 156 E HN 0.701 nan 8.360 nan 0.000 0.450 157 M N 0.335 119.875 119.600 -0.100 0.000 2.086 157 M HA -0.146 4.334 4.480 0.000 0.000 0.261 157 M C 2.313 178.587 176.300 -0.044 0.000 1.067 157 M CA 1.273 56.537 55.300 -0.060 0.000 1.116 157 M CB -0.076 32.489 32.600 -0.057 0.000 1.348 157 M HN 0.080 nan 8.290 nan 0.000 0.407 158 L N -0.334 120.850 121.223 -0.066 0.000 2.131 158 L HA -0.111 4.230 4.340 0.000 0.000 0.210 158 L C 2.291 179.142 176.870 -0.030 0.000 1.092 158 L CA 1.464 56.263 54.840 -0.068 0.000 0.759 158 L CB -0.895 41.105 42.059 -0.098 0.000 0.903 158 L HN 0.545 nan 8.230 nan 0.000 0.435 159 G N -0.319 108.461 108.800 -0.034 0.000 2.421 159 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 159 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 159 G C 1.638 176.556 174.900 0.030 0.000 1.171 159 G CA 0.563 45.662 45.100 -0.002 0.000 0.775 159 G HN 0.292 nan 8.290 nan 0.000 0.543 160 K N -0.238 120.170 120.400 0.013 0.000 2.002 160 K HA 0.029 4.349 4.320 0.000 0.000 0.209 160 K C 2.678 179.294 176.600 0.027 0.000 1.048 160 K CA 1.364 57.660 56.287 0.014 0.000 0.930 160 K CB -0.306 32.193 32.500 -0.001 0.000 0.714 160 K HN 0.248 nan 8.250 nan 0.000 0.438 161 M N -0.009 119.618 119.600 0.045 0.000 2.260 161 M HA -0.189 4.291 4.480 0.000 0.000 0.261 161 M C 0.992 177.314 176.300 0.036 0.000 1.066 161 M CA 1.549 56.879 55.300 0.050 0.000 1.082 161 M CB -0.246 32.409 32.600 0.092 0.000 1.388 161 M HN 0.206 nan 8.290 nan 0.000 0.419 162 H N -1.039 118.000 119.070 -0.052 0.000 2.592 162 H HA 0.318 4.874 4.556 0.000 0.000 0.279 162 H C 0.725 176.038 175.328 -0.026 0.000 1.089 162 H CA 0.115 56.139 56.048 -0.039 0.000 1.150 162 H CB 0.043 29.787 29.762 -0.030 0.000 1.575 162 H HN 0.391 nan 8.280 nan 0.000 0.547 163 G N 1.562 110.395 108.800 0.055 0.000 2.372 163 G HA2 -0.282 3.678 3.960 0.000 0.000 0.290 163 G HA3 -0.282 3.678 3.960 0.000 0.000 0.290 163 G C -0.499 174.423 174.900 0.037 0.000 0.965 163 G CA 0.028 45.145 45.100 0.028 0.000 1.263 163 G HN 0.203 nan 8.290 nan 0.000 0.498 164 I N 1.518 122.114 120.570 0.042 0.000 2.315 164 I HA 0.423 4.593 4.170 0.000 0.000 0.291 164 I C 0.999 177.135 176.117 0.032 0.000 1.006 164 I CA -0.627 60.694 61.300 0.034 0.000 1.265 164 I CB 1.624 39.641 38.000 0.028 0.000 1.387 164 I HN 0.460 nan 8.210 nan 0.000 0.475 165 S N 5.498 121.218 115.700 0.033 0.000 2.601 165 S HA 0.360 4.830 4.470 0.000 0.000 0.271 165 S C 1.183 175.812 174.600 0.048 0.000 1.305 165 S CA -0.637 57.585 58.200 0.036 0.000 1.022 165 S CB 1.322 64.541 63.200 0.033 0.000 0.940 165 S HN 0.610 nan 8.310 nan 0.000 0.525 166 R N 1.361 121.890 120.500 0.049 0.000 2.127 166 R HA -0.126 4.214 4.340 0.000 0.000 0.238 166 R C 1.703 178.043 176.300 0.067 0.000 1.134 166 R CA 2.151 58.287 56.100 0.060 0.000 0.975 166 R CB -0.866 29.465 30.300 0.051 0.000 0.865 166 R HN 0.908 nan 8.270 nan 0.000 0.447 167 E N -0.069 120.165 120.200 0.057 0.000 2.047 167 E HA -0.202 4.149 4.350 0.000 0.000 0.191 167 E C 2.119 178.764 176.600 0.075 0.000 0.987 167 E CA 1.334 57.770 56.400 0.060 0.000 0.799 167 E CB -0.172 29.556 29.700 0.047 0.000 0.752 167 E HN 0.509 nan 8.360 nan 0.000 0.449 168 Q N 0.794 120.636 119.800 0.069 0.000 2.096 168 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 168 Q C 2.263 178.334 176.000 0.118 0.000 0.982 168 Q CA 1.415 57.265 55.803 0.078 0.000 0.850 168 Q CB -0.069 28.698 28.738 0.049 0.000 0.901 168 Q HN 0.351 nan 8.270 nan 0.000 0.422 169 Q N 0.475 120.346 119.800 0.118 0.000 1.965 169 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 169 Q C 1.822 177.944 176.000 0.204 0.000 0.981 169 Q CA 1.236 57.141 55.803 0.171 0.000 0.834 169 Q CB -0.081 28.745 28.738 0.145 0.000 0.900 169 Q HN 0.377 nan 8.270 nan 0.000 0.426 170 D N 0.625 121.115 120.400 0.149 0.000 2.203 170 D HA -0.198 4.443 4.640 0.000 0.000 0.199 170 D C 1.730 178.113 176.300 0.138 0.000 0.997 170 D CA 1.388 55.468 54.000 0.133 0.000 0.863 170 D CB -0.131 40.727 40.800 0.097 0.000 0.928 170 D HN 0.291 nan 8.370 nan 0.000 0.458 171 A N 0.633 123.540 122.820 0.145 0.000 1.877 171 A HA -0.180 4.140 4.320 0.000 0.000 0.216 171 A C 2.066 179.762 177.584 0.188 0.000 1.186 171 A CA 0.969 53.092 52.037 0.143 0.000 0.620 171 A CB -0.960 18.119 19.000 0.132 0.000 0.822 171 A HN 0.232 nan 8.150 nan 0.000 0.443 172 F N 0.992 120.980 119.950 0.064 0.000 2.216 172 F HA -0.010 4.517 4.527 0.000 0.000 0.300 172 F C 2.395 178.236 175.800 0.068 0.000 1.085 172 F CA 0.633 58.670 58.000 0.062 0.000 1.326 172 F CB -0.433 38.602 39.000 0.059 0.000 1.027 172 F HN 0.258 nan 8.300 nan 0.000 0.497 173 A N -0.057 122.813 122.820 0.083 0.000 1.832 173 A HA -0.131 4.189 4.320 0.000 0.000 0.214 173 A C 2.268 179.876 177.584 0.040 0.000 1.200 173 A CA 2.030 54.078 52.037 0.018 0.000 0.610 173 A CB -1.404 17.677 19.000 0.135 0.000 0.842 173 A HN 0.172 nan 8.150 nan 0.000 0.444 174 V N 1.011 120.983 119.914 0.097 0.000 2.660 174 V HA -0.256 3.864 4.120 0.000 0.000 0.257 174 V C 2.668 178.797 176.094 0.059 0.000 1.088 174 V CA 2.159 64.521 62.300 0.103 0.000 1.106 174 V CB -1.074 30.791 31.823 0.071 0.000 0.686 174 V HN 0.617 nan 8.190 nan 0.000 0.481 175 R N 0.210 120.703 120.500 -0.012 0.000 2.062 175 R HA -0.120 4.220 4.340 0.000 0.000 0.229 175 R C 2.576 178.811 176.300 -0.108 0.000 1.128 175 R CA 1.946 58.018 56.100 -0.047 0.000 0.960 175 R CB -0.658 29.609 30.300 -0.055 0.000 0.855 175 R HN 0.472 nan 8.270 nan 0.000 0.432 176 S N 0.143 115.686 115.700 -0.263 0.000 2.353 176 S HA -0.171 4.299 4.470 0.000 0.000 0.222 176 S C 1.956 176.473 174.600 -0.139 0.000 1.035 176 S CA 1.130 59.164 58.200 -0.275 0.000 1.025 176 S CB -0.399 62.543 63.200 -0.429 0.000 0.902 176 S HN 0.492 nan 8.310 nan 0.000 0.440 177 H N 0.948 119.992 119.070 -0.044 0.000 2.290 177 H HA -0.106 4.451 4.556 0.000 0.000 0.298 177 H C 2.420 177.772 175.328 0.040 0.000 1.087 177 H CA 1.957 58.010 56.048 0.008 0.000 1.291 177 H CB -0.811 28.948 29.762 -0.006 0.000 1.369 177 H HN 0.591 nan 8.280 nan 0.000 0.492 178 Q N 0.641 120.534 119.800 0.156 0.000 2.014 178 Q HA -0.152 4.188 4.340 0.000 0.000 0.207 178 Q C 2.545 178.605 176.000 0.100 0.000 0.993 178 Q CA 1.524 57.397 55.803 0.117 0.000 0.850 178 Q CB -0.104 28.678 28.738 0.073 0.000 0.916 178 Q HN 0.392 nan 8.270 nan 0.000 0.417 179 L N 0.032 121.284 121.223 0.049 0.000 2.131 179 L HA -0.162 4.178 4.340 0.000 0.000 0.210 179 L C 2.576 179.440 176.870 -0.011 0.000 1.092 179 L CA 0.855 55.706 54.840 0.019 0.000 0.759 179 L CB -0.647 41.426 42.059 0.023 0.000 0.903 179 L HN 0.321 nan 8.230 nan 0.000 0.435 180 A N -0.254 122.591 122.820 0.041 0.000 1.873 180 A HA -0.288 4.032 4.320 0.000 0.000 0.215 180 A C 2.143 179.749 177.584 0.037 0.000 1.186 180 A CA 1.892 53.974 52.037 0.074 0.000 0.616 180 A CB -0.823 18.273 19.000 0.160 0.000 0.823 180 A HN 0.505 nan 8.150 nan 0.000 0.442 181 H N 0.002 119.083 119.070 0.018 0.000 2.319 181 H HA -0.127 4.429 4.556 0.000 0.000 0.299 181 H C 2.022 177.308 175.328 -0.069 0.000 1.092 181 H CA 2.288 58.339 56.048 0.005 0.000 1.302 181 H CB -0.175 29.601 29.762 0.022 0.000 1.373 181 H HN 0.470 nan 8.280 nan 0.000 0.497 182 K N -0.144 120.159 120.400 -0.162 0.000 2.001 182 K HA -0.198 4.123 4.320 0.000 0.000 0.214 182 K C 2.364 178.755 176.600 -0.349 0.000 1.050 182 K CA 1.524 57.669 56.287 -0.237 0.000 0.934 182 K CB -0.484 31.953 32.500 -0.106 0.000 0.718 182 K HN 0.372 nan 8.250 nan 0.000 0.443 183 A N 0.419 122.977 122.820 -0.438 0.000 1.940 183 A HA -0.177 4.143 4.320 0.000 0.000 0.219 183 A C 2.170 179.322 177.584 -0.720 0.000 1.176 183 A CA 2.326 53.908 52.037 -0.757 0.000 0.631 183 A CB -1.035 17.188 19.000 -1.294 0.000 0.814 183 A HN 0.509 nan 8.150 nan 0.000 0.446 184 T N -0.189 114.052 114.554 -0.521 0.000 2.643 184 T HA -0.141 4.210 4.350 0.000 0.000 0.264 184 T C 1.924 176.505 174.700 -0.199 0.000 1.045 184 T CA 1.734 63.712 62.100 -0.205 0.000 1.155 184 T CB -0.643 68.225 68.868 0.000 0.000 0.863 184 T HN 0.193 nan 8.240 nan 0.000 0.420 185 V N 1.638 121.369 119.914 -0.304 0.000 2.219 185 V HA -0.209 3.911 4.120 0.000 0.000 0.248 185 V C 2.123 178.109 176.094 -0.180 0.000 1.053 185 V CA 1.832 63.981 62.300 -0.251 0.000 1.009 185 V CB -0.707 30.918 31.823 -0.332 0.000 0.636 185 V HN 0.543 nan 8.190 nan 0.000 0.445 186 E N 0.358 120.433 120.200 -0.209 0.000 2.527 186 E HA 0.116 4.466 4.350 0.000 0.000 0.204 186 E C 1.497 178.009 176.600 -0.145 0.000 1.132 186 E CA 0.478 56.781 56.400 -0.162 0.000 0.905 186 E CB -0.684 28.914 29.700 -0.170 0.000 0.875 186 E HN 0.721 nan 8.360 nan 0.000 0.548 187 G N 1.833 110.552 108.800 -0.135 0.000 2.296 187 G HA2 -0.371 3.589 3.960 0.000 0.000 0.282 187 G HA3 -0.371 3.589 3.960 0.000 0.000 0.282 187 G C 0.731 175.582 174.900 -0.082 0.000 1.014 187 G CA 0.614 45.670 45.100 -0.073 0.000 0.812 187 G HN 0.309 nan 8.290 nan 0.000 0.508 188 K N -1.024 119.243 120.400 -0.222 0.000 2.525 188 K HA 0.204 4.524 4.320 0.000 0.000 0.192 188 K C 1.392 177.951 176.600 -0.068 0.000 1.029 188 K CA 0.364 56.506 56.287 -0.241 0.000 1.029 188 K CB 0.047 32.209 32.500 -0.563 0.000 0.814 188 K HN 0.631 nan 8.250 nan 0.000 0.503 189 F N 0.462 120.357 119.950 -0.093 0.000 2.724 189 F HA -0.008 4.519 4.527 0.000 0.000 0.306 189 F C 2.520 178.317 175.800 -0.006 0.000 1.100 189 F CA -0.329 57.657 58.000 -0.023 0.000 1.255 189 F CB 0.358 39.344 39.000 -0.023 0.000 1.072 189 F HN -0.046 nan 8.300 nan 0.000 0.589 190 K N 0.434 120.935 120.400 0.167 0.000 2.044 190 K HA -0.242 4.078 4.320 0.000 0.000 0.210 190 K C 1.460 178.099 176.600 0.064 0.000 1.049 190 K CA 2.246 58.587 56.287 0.091 0.000 0.927 190 K CB -1.175 31.356 32.500 0.052 0.000 0.713 190 K HN 0.169 nan 8.250 nan 0.000 0.443 191 D N 0.331 120.774 120.400 0.073 0.000 2.149 191 D HA -0.163 4.477 4.640 0.000 0.000 0.198 191 D C 2.028 178.346 176.300 0.030 0.000 0.990 191 D CA 1.821 55.852 54.000 0.052 0.000 0.839 191 D CB 0.100 40.940 40.800 0.066 0.000 0.948 191 D HN 0.896 nan 8.370 nan 0.000 0.460 192 E N 0.117 120.344 120.200 0.045 0.000 2.307 192 E HA 0.037 4.387 4.350 0.000 0.000 0.195 192 E C 0.958 177.438 176.600 -0.199 0.000 0.975 192 E CA -0.016 56.343 56.400 -0.068 0.000 0.878 192 E CB 0.155 29.896 29.700 0.069 0.000 0.845 192 E HN 0.142 nan 8.360 nan 0.000 0.488 193 I N 2.578 123.085 120.570 -0.106 0.000 2.496 193 I HA 0.075 4.245 4.170 0.000 0.000 0.285 193 I C -0.053 176.014 176.117 -0.083 0.000 1.080 193 I CA -0.472 60.755 61.300 -0.121 0.000 1.404 193 I CB 0.867 38.829 38.000 -0.063 0.000 1.403 193 I HN 0.144 nan 8.210 nan 0.000 0.539 194 I N 8.372 128.887 120.570 -0.090 0.000 2.328 194 I HA 0.328 4.498 4.170 0.000 0.000 0.287 194 I C -2.081 174.034 176.117 -0.003 0.000 1.012 194 I CA -2.439 58.833 61.300 -0.048 0.000 1.195 194 I CB 0.730 38.695 38.000 -0.058 0.000 1.350 194 I HN 0.172 nan 8.210 nan 0.000 0.464 195 P HA 0.124 nan 4.420 nan 0.000 0.267 195 P C -0.447 176.895 177.300 0.070 0.000 1.195 195 P CA 0.239 63.362 63.100 0.038 0.000 0.773 195 P CB 0.619 32.339 31.700 0.034 0.000 0.837 196 M N 0.899 120.549 119.600 0.083 0.000 2.426 196 M HA 0.169 4.650 4.480 0.000 0.000 0.289 196 M C -1.362 174.973 176.300 0.059 0.000 1.168 196 M CA -0.580 54.777 55.300 0.094 0.000 0.933 196 M CB 1.864 34.529 32.600 0.109 0.000 1.750 196 M HN 0.212 nan 8.290 nan 0.000 0.494 197 Q N 1.871 121.672 119.800 0.002 0.000 2.330 197 Q HA 0.505 4.846 4.340 0.000 0.000 0.279 197 Q C -0.032 175.886 176.000 -0.135 0.000 1.024 197 Q CA 0.580 56.347 55.803 -0.061 0.000 0.900 197 Q CB 1.091 29.764 28.738 -0.108 0.000 1.221 197 Q HN 0.820 nan 8.270 nan 0.000 0.396 198 G N 1.269 109.936 108.800 -0.223 0.000 2.721 198 G HA2 0.565 4.525 3.960 0.000 0.000 0.296 198 G HA3 0.565 4.525 3.960 0.000 0.000 0.296 198 G C -2.020 172.608 174.900 -0.453 0.000 1.383 198 G CA -0.538 44.306 45.100 -0.426 0.000 0.788 198 G HN 0.461 nan 8.290 nan 0.000 0.500 199 Y N 0.720 120.961 120.300 -0.097 0.000 2.346 199 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 199 Y C 0.023 176.012 175.900 0.148 0.000 0.985 199 Y CA -1.112 57.052 58.100 0.106 0.000 1.112 199 Y CB 1.840 40.336 38.460 0.060 0.000 1.170 199 Y HN 0.787 nan 8.280 nan 0.000 0.447 200 D N 0.300 120.925 120.400 0.374 0.000 2.393 200 D HA 0.089 4.729 4.640 0.000 0.000 0.246 200 D C 0.744 177.112 176.300 0.115 0.000 1.275 200 D CA -0.257 53.906 54.000 0.273 0.000 0.979 200 D CB 0.871 41.762 40.800 0.152 0.000 1.101 200 D HN 0.498 nan 8.370 nan 0.000 0.505 201 E N -0.128 120.094 120.200 0.037 0.000 2.110 201 E HA -0.299 4.051 4.350 0.000 0.000 0.225 201 E C 1.591 178.163 176.600 -0.047 0.000 1.063 201 E CA 2.151 58.542 56.400 -0.015 0.000 0.906 201 E CB -0.531 29.138 29.700 -0.052 0.000 0.795 201 E HN 0.446 nan 8.360 nan 0.000 0.479 202 N N -0.237 118.351 118.700 -0.187 0.000 2.519 202 N HA -0.082 4.658 4.740 0.000 0.000 0.186 202 N C 0.921 176.463 175.510 0.052 0.000 1.062 202 N CA 1.329 54.252 53.050 -0.212 0.000 0.910 202 N CB 0.231 38.284 38.487 -0.723 0.000 0.958 202 N HN 0.411 nan 8.380 nan 0.000 0.445 203 G N 0.054 108.943 108.800 0.148 0.000 2.130 203 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 203 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 203 G C -0.424 174.851 174.900 0.627 0.000 0.999 203 G CA -0.574 44.732 45.100 0.344 0.000 0.686 203 G HN 0.138 nan 8.290 nan 0.000 0.515 204 F N 0.136 120.210 119.950 0.208 0.000 2.438 204 F HA 0.559 5.086 4.527 0.000 0.000 0.356 204 F C 0.780 176.631 175.800 0.085 0.000 1.099 204 F CA -2.050 56.037 58.000 0.144 0.000 1.185 204 F CB 1.109 40.156 39.000 0.077 0.000 1.115 204 F HN 0.106 nan 8.300 nan 0.000 0.526 205 L N 4.564 125.876 121.223 0.147 0.000 2.418 205 L HA 0.458 4.798 4.340 0.000 0.000 0.274 205 L C -0.118 176.694 176.870 -0.097 0.000 1.135 205 L CA 0.334 55.028 54.840 -0.242 0.000 0.870 205 L CB -0.532 41.426 42.059 -0.167 0.000 1.154 205 L HN 0.758 nan 8.230 nan 0.000 0.462 206 K N 4.777 125.120 120.400 -0.095 0.000 2.571 206 K HA 0.681 5.001 4.320 0.000 0.000 0.289 206 K C -1.163 175.470 176.600 0.055 0.000 1.028 206 K CA -0.348 55.933 56.287 -0.010 0.000 0.895 206 K CB 0.574 33.063 32.500 -0.018 0.000 1.534 206 K HN 0.580 nan 8.250 nan 0.000 0.421 207 I N 1.346 121.920 120.570 0.008 0.000 2.392 207 I HA 0.607 4.778 4.170 0.000 0.000 0.295 207 I C -0.930 175.183 176.117 -0.006 0.000 0.985 207 I CA -0.821 60.519 61.300 0.068 0.000 1.221 207 I CB 1.043 39.056 38.000 0.022 0.000 1.366 207 I HN 0.543 nan 8.210 nan 0.000 0.467 208 F N 4.050 123.895 119.950 -0.175 0.000 2.480 208 F HA 0.305 4.832 4.527 0.000 0.000 0.329 208 F C 0.750 176.395 175.800 -0.259 0.000 1.091 208 F CA -0.914 56.878 58.000 -0.347 0.000 0.972 208 F CB 1.336 40.017 39.000 -0.532 0.000 1.150 208 F HN 0.501 nan 8.300 nan 0.000 0.467 209 D N 0.542 120.876 120.400 -0.110 0.000 2.594 209 D HA 0.058 4.698 4.640 0.000 0.000 0.256 209 D C -0.668 175.690 176.300 0.097 0.000 1.393 209 D CA 0.132 54.143 54.000 0.018 0.000 0.797 209 D CB -0.195 40.646 40.800 0.069 0.000 1.110 209 D HN 0.439 nan 8.370 nan 0.000 0.495 210 Y N -0.962 119.404 120.300 0.110 0.000 2.698 210 Y HA 0.679 5.229 4.550 0.000 0.000 0.332 210 Y C -1.011 174.966 175.900 0.129 0.000 1.119 210 Y CA -1.310 56.858 58.100 0.113 0.000 1.109 210 Y CB 0.709 39.223 38.460 0.091 0.000 1.308 210 Y HN -0.368 nan 8.280 nan 0.000 0.499 211 D N 1.177 121.795 120.400 0.363 0.000 2.381 211 D HA 0.175 4.815 4.640 0.000 0.000 0.235 211 D C -0.035 176.460 176.300 0.324 0.000 1.068 211 D CA -0.212 53.925 54.000 0.228 0.000 0.832 211 D CB 1.926 42.822 40.800 0.161 0.000 1.101 211 D HN 0.787 nan 8.370 nan 0.000 0.515 212 E N 0.670 121.025 120.200 0.258 0.000 2.077 212 E HA -0.174 4.177 4.350 0.000 0.000 0.193 212 E C 1.937 178.638 176.600 0.168 0.000 0.989 212 E CA 1.445 57.998 56.400 0.255 0.000 0.800 212 E CB 0.085 29.880 29.700 0.158 0.000 0.746 212 E HN 0.552 nan 8.360 nan 0.000 0.452 213 T N 0.743 115.372 114.554 0.125 0.000 2.685 213 T HA -0.213 4.137 4.350 0.000 0.000 0.268 213 T C 1.219 176.024 174.700 0.175 0.000 1.034 213 T CA 0.792 62.961 62.100 0.115 0.000 1.149 213 T CB -0.831 68.083 68.868 0.076 0.000 0.860 213 T HN 0.034 nan 8.240 nan 0.000 0.449 214 I N 2.570 123.263 120.570 0.204 0.000 2.741 214 I HA 0.306 4.476 4.170 0.000 0.000 0.288 214 I C 1.209 177.441 176.117 0.193 0.000 1.192 214 I CA 0.229 61.694 61.300 0.274 0.000 1.426 214 I CB -0.038 38.123 38.000 0.268 0.000 1.367 214 I HN 0.399 nan 8.210 nan 0.000 0.563 215 R N 7.469 128.058 120.500 0.149 0.000 2.564 215 R HA 0.384 4.724 4.340 0.000 0.000 0.282 215 R C -2.232 173.903 176.300 -0.275 0.000 1.573 215 R CA -1.562 54.447 56.100 -0.151 0.000 1.588 215 R CB -0.676 29.462 30.300 -0.271 0.000 1.154 215 R HN 0.455 nan 8.270 nan 0.000 0.606 216 P HA -0.244 nan 4.420 nan 0.000 0.219 216 P C 0.412 177.583 177.300 -0.215 0.000 1.144 216 P CA 1.483 64.426 63.100 -0.263 0.000 0.806 216 P CB 0.326 31.680 31.700 -0.577 0.000 0.771 217 D N -2.139 118.142 120.400 -0.198 0.000 2.323 217 D HA -0.025 4.615 4.640 0.000 0.000 0.239 217 D C -0.252 175.964 176.300 -0.141 0.000 1.129 217 D CA 0.302 54.214 54.000 -0.147 0.000 0.865 217 D CB -0.779 39.949 40.800 -0.120 0.000 0.913 217 D HN 0.070 nan 8.370 nan 0.000 0.517 218 T N 1.216 115.660 114.554 -0.183 0.000 2.780 218 T HA 0.399 4.750 4.350 0.000 0.000 0.294 218 T C 0.355 175.017 174.700 -0.064 0.000 0.949 218 T CA -0.194 61.812 62.100 -0.157 0.000 1.074 218 T CB 1.356 70.055 68.868 -0.281 0.000 0.910 218 T HN 0.300 nan 8.240 nan 0.000 0.501 219 T N 0.645 115.178 114.554 -0.035 0.000 2.900 219 T HA 0.471 4.822 4.350 0.000 0.000 0.303 219 T C 1.277 175.984 174.700 0.011 0.000 1.142 219 T CA -1.025 61.071 62.100 -0.007 0.000 1.007 219 T CB 1.031 69.891 68.868 -0.013 0.000 1.156 219 T HN 0.303 nan 8.240 nan 0.000 0.490 220 L N 0.319 121.556 121.223 0.024 0.000 2.129 220 L HA -0.172 4.168 4.340 0.000 0.000 0.212 220 L C 2.463 179.348 176.870 0.025 0.000 1.087 220 L CA 1.589 56.450 54.840 0.034 0.000 0.757 220 L CB -0.586 41.495 42.059 0.037 0.000 0.896 220 L HN 0.748 nan 8.230 nan 0.000 0.434 221 E N -0.382 119.826 120.200 0.014 0.000 2.106 221 E HA -0.153 4.197 4.350 0.000 0.000 0.192 221 E C 2.312 178.916 176.600 0.006 0.000 0.984 221 E CA 1.428 57.834 56.400 0.009 0.000 0.806 221 E CB -0.139 29.563 29.700 0.003 0.000 0.750 221 E HN 0.537 nan 8.360 nan 0.000 0.458 222 S N 0.170 115.871 115.700 0.001 0.000 2.406 222 S HA 0.027 4.497 4.470 0.000 0.000 0.224 222 S C 1.909 176.513 174.600 0.007 0.000 1.030 222 S CA 0.320 58.518 58.200 -0.004 0.000 0.958 222 S CB -0.265 62.922 63.200 -0.022 0.000 0.811 222 S HN 0.141 nan 8.310 nan 0.000 0.489 223 L N 1.133 122.368 121.223 0.019 0.000 2.395 223 L HA 0.182 4.522 4.340 0.000 0.000 0.218 223 L C 2.911 179.804 176.870 0.039 0.000 1.130 223 L CA 0.772 55.634 54.840 0.037 0.000 0.826 223 L CB -0.660 41.434 42.059 0.058 0.000 0.941 223 L HN 0.456 nan 8.230 nan 0.000 0.451 224 A N 0.314 123.153 122.820 0.031 0.000 1.968 224 A HA 0.002 4.322 4.320 0.000 0.000 0.217 224 A C 2.515 180.113 177.584 0.023 0.000 1.169 224 A CA 1.291 53.346 52.037 0.030 0.000 0.638 224 A CB -0.343 18.672 19.000 0.025 0.000 0.812 224 A HN 0.345 nan 8.150 nan 0.000 0.446 225 A N -0.207 122.623 122.820 0.017 0.000 2.067 225 A HA 0.242 4.562 4.320 0.000 0.000 0.219 225 A C 1.105 178.697 177.584 0.013 0.000 1.158 225 A CA 0.176 52.220 52.037 0.012 0.000 0.661 225 A CB -0.565 18.439 19.000 0.006 0.000 0.801 225 A HN 0.473 nan 8.150 nan 0.000 0.452 226 L N -0.012 121.222 121.223 0.018 0.000 2.483 226 L HA 0.099 4.439 4.340 0.000 0.000 0.275 226 L C 0.146 177.027 176.870 0.017 0.000 1.220 226 L CA 0.292 55.143 54.840 0.018 0.000 0.833 226 L CB 0.200 42.278 42.059 0.031 0.000 1.102 226 L HN 0.216 nan 8.230 nan 0.000 0.490 227 K N 1.762 122.166 120.400 0.007 0.000 2.207 227 K HA 0.418 4.738 4.320 0.000 0.000 0.255 227 K C -2.409 174.189 176.600 -0.002 0.000 0.941 227 K CA -1.908 54.381 56.287 0.004 0.000 0.825 227 K CB 1.157 33.654 32.500 -0.005 0.000 1.119 227 K HN 0.247 nan 8.250 nan 0.000 0.430 228 P HA -0.162 nan 4.420 nan 0.000 0.257 228 P C -0.311 176.960 177.300 -0.048 0.000 1.162 228 P CA 0.446 63.556 63.100 0.016 0.000 0.762 228 P CB 0.582 32.301 31.700 0.032 0.000 0.753 229 A N 2.574 125.320 122.820 -0.123 0.000 2.021 229 A HA 0.000 4.320 4.320 0.000 0.000 0.216 229 A C 1.168 178.394 177.584 -0.596 0.000 1.163 229 A CA 1.102 52.895 52.037 -0.408 0.000 0.676 229 A CB -0.731 17.895 19.000 -0.623 0.000 0.818 229 A HN 0.499 nan 8.150 nan 0.000 0.453 230 F N -1.193 118.763 119.950 0.009 0.000 2.537 230 F HA 0.255 4.782 4.527 0.000 0.000 0.277 230 F C 1.007 176.802 175.800 -0.008 0.000 1.013 230 F CA -0.086 57.911 58.000 -0.005 0.000 1.332 230 F CB 0.215 39.190 39.000 -0.043 0.000 1.108 230 F HN 0.083 nan 8.300 nan 0.000 0.679 231 N N 2.124 120.925 118.700 0.168 0.000 2.609 231 N HA 0.182 4.922 4.740 0.000 0.000 0.234 231 N C -2.314 173.227 175.510 0.052 0.000 1.001 231 N CA -1.608 51.496 53.050 0.090 0.000 0.926 231 N CB 1.242 39.771 38.487 0.070 0.000 1.130 231 N HN -0.110 nan 8.380 nan 0.000 0.510 232 P HA -0.190 nan 4.420 nan 0.000 0.212 232 P C -0.440 176.871 177.300 0.020 0.000 1.174 232 P CA 1.805 64.917 63.100 0.020 0.000 0.934 232 P CB 0.093 31.804 31.700 0.018 0.000 0.791 233 K N 0.124 120.536 120.400 0.020 0.000 2.219 233 K HA 0.501 4.821 4.320 0.000 0.000 0.280 233 K C 0.280 176.892 176.600 0.019 0.000 1.104 233 K CA 0.044 56.341 56.287 0.017 0.000 0.925 233 K CB -0.502 32.006 32.500 0.014 0.000 1.261 233 K HN 0.334 nan 8.250 nan 0.000 0.445 234 G N 2.001 110.813 108.800 0.020 0.000 2.467 234 G HA2 -0.153 3.807 3.960 0.000 0.000 0.242 234 G HA3 -0.153 3.807 3.960 0.000 0.000 0.242 234 G C 0.085 175.001 174.900 0.026 0.000 1.127 234 G CA -0.481 44.632 45.100 0.020 0.000 0.924 234 G HN 0.901 nan 8.290 nan 0.000 0.499 235 G N -1.074 107.746 108.800 0.034 0.000 2.410 235 G HA2 0.787 4.747 3.960 0.000 0.000 0.330 235 G HA3 0.787 4.747 3.960 0.000 0.000 0.330 235 G C 0.850 175.780 174.900 0.049 0.000 1.142 235 G CA 0.652 45.781 45.100 0.047 0.000 0.902 235 G HN 1.189 nan 8.290 nan 0.000 0.491 236 T N -2.337 112.250 114.554 0.055 0.000 3.019 236 T HA 0.125 4.475 4.350 0.000 0.000 0.247 236 T C 0.718 175.468 174.700 0.085 0.000 0.992 236 T CA 0.191 62.326 62.100 0.057 0.000 1.036 236 T CB -0.049 68.843 68.868 0.041 0.000 1.063 236 T HN 0.262 nan 8.240 nan 0.000 0.476 237 V N 4.190 124.164 119.914 0.101 0.000 2.488 237 V HA 0.528 4.648 4.120 0.000 0.000 0.277 237 V C 0.760 176.992 176.094 0.231 0.000 1.046 237 V CA -0.196 62.202 62.300 0.164 0.000 0.986 237 V CB 0.404 32.281 31.823 0.089 0.000 0.989 237 V HN 0.800 nan 8.190 nan 0.000 0.475 238 T N 1.665 116.344 114.554 0.209 0.000 2.883 238 T HA 0.674 5.024 4.350 0.000 0.000 0.284 238 T C 1.034 175.834 174.700 0.167 0.000 1.041 238 T CA -0.126 62.055 62.100 0.135 0.000 1.007 238 T CB 1.943 70.865 68.868 0.090 0.000 1.220 238 T HN 0.615 nan 8.240 nan 0.000 0.552 239 A N -0.231 122.633 122.820 0.073 0.000 2.172 239 A HA 0.275 4.595 4.320 0.000 0.000 0.216 239 A C 2.115 179.774 177.584 0.125 0.000 1.154 239 A CA 1.415 53.504 52.037 0.086 0.000 0.701 239 A CB -1.366 17.644 19.000 0.017 0.000 0.789 239 A HN 1.071 nan 8.150 nan 0.000 0.465 240 G N -0.839 108.037 108.800 0.127 0.000 2.539 240 G HA2 0.030 3.990 3.960 0.000 0.000 0.215 240 G HA3 0.030 3.990 3.960 0.000 0.000 0.215 240 G C 1.362 176.365 174.900 0.171 0.000 1.141 240 G CA 1.312 46.495 45.100 0.137 0.000 0.806 240 G HN 0.641 nan 8.290 nan 0.000 0.533 241 T N -1.327 113.346 114.554 0.199 0.000 3.163 241 T HA 0.419 4.769 4.350 0.000 0.000 0.252 241 T C 0.705 175.573 174.700 0.280 0.000 1.056 241 T CA -0.213 62.024 62.100 0.229 0.000 0.947 241 T CB 0.400 69.412 68.868 0.239 0.000 1.016 241 T HN 0.006 nan 8.240 nan 0.000 0.554 242 S N 1.997 117.858 115.700 0.267 0.000 2.638 242 S HA 0.649 5.119 4.470 0.000 0.000 0.298 242 S C 0.262 174.886 174.600 0.040 0.000 1.111 242 S CA -0.892 57.448 58.200 0.234 0.000 1.027 242 S CB 1.623 65.079 63.200 0.426 0.000 1.064 242 S HN 0.667 nan 8.310 nan 0.000 0.525 243 S N 1.347 116.970 115.700 -0.129 0.000 2.584 243 S HA 0.252 4.722 4.470 0.000 0.000 0.270 243 S C -0.314 174.265 174.600 -0.036 0.000 1.346 243 S CA -0.617 57.518 58.200 -0.108 0.000 1.018 243 S CB 0.023 63.109 63.200 -0.190 0.000 0.899 243 S HN 0.666 nan 8.310 nan 0.000 0.542 244 Q N 0.566 120.354 119.800 -0.021 0.000 2.227 244 Q HA 0.401 4.741 4.340 0.000 0.000 0.245 244 Q C -0.288 175.680 176.000 -0.053 0.000 0.926 244 Q CA -0.680 55.118 55.803 -0.010 0.000 0.895 244 Q CB 0.870 29.613 28.738 0.009 0.000 1.230 244 Q HN 0.627 nan 8.270 nan 0.000 0.450 245 I N 2.987 123.525 120.570 -0.053 0.000 2.372 245 I HA 0.060 4.230 4.170 0.000 0.000 0.298 245 I C -0.244 175.804 176.117 -0.115 0.000 1.137 245 I CA 0.452 61.691 61.300 -0.103 0.000 1.314 245 I CB -0.773 37.192 38.000 -0.057 0.000 1.444 245 I HN 0.508 nan 8.210 nan 0.000 0.541 246 T N 4.479 118.937 114.554 -0.161 0.000 2.856 246 T HA 0.296 4.646 4.350 0.000 0.000 0.283 246 T C -0.217 174.359 174.700 -0.206 0.000 1.008 246 T CA -0.703 61.308 62.100 -0.149 0.000 0.997 246 T CB 1.860 70.661 68.868 -0.111 0.000 0.992 246 T HN 0.320 nan 8.240 nan 0.000 0.454 247 D N 2.114 122.380 120.400 -0.224 0.000 2.359 247 D HA 0.555 5.195 4.640 0.000 0.000 0.230 247 D C 0.250 176.378 176.300 -0.286 0.000 1.118 247 D CA 0.005 53.786 54.000 -0.365 0.000 0.844 247 D CB 1.462 41.899 40.800 -0.605 0.000 1.059 247 D HN 0.770 nan 8.370 nan 0.000 0.493 248 G N -0.144 108.503 108.800 -0.255 0.000 2.623 248 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 248 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 248 G C -1.814 173.009 174.900 -0.128 0.000 1.437 248 G CA -0.718 44.254 45.100 -0.214 0.000 0.798 248 G HN 0.512 nan 8.290 nan 0.000 0.488 249 A N -0.206 122.564 122.820 -0.084 0.000 2.515 249 A HA 0.933 5.253 4.320 0.000 0.000 0.298 249 A C -0.154 177.428 177.584 -0.003 0.000 1.059 249 A CA 0.077 52.125 52.037 0.017 0.000 0.698 249 A CB 1.702 20.798 19.000 0.159 0.000 1.289 249 A HN 2.104 nan 8.150 nan 0.000 0.404 250 S N -0.402 115.272 115.700 -0.044 0.000 2.566 250 S HA 0.812 5.282 4.470 0.000 0.000 0.298 250 S C -0.573 173.981 174.600 -0.077 0.000 1.083 250 S CA -0.689 57.494 58.200 -0.028 0.000 0.978 250 S CB 1.275 64.513 63.200 0.064 0.000 1.073 250 S HN 1.892 nan 8.310 nan 0.000 0.491 251 C N 2.949 122.267 119.300 0.029 0.000 2.994 251 C HA 0.858 5.319 4.460 0.000 0.000 0.305 251 C C -1.304 173.796 174.990 0.183 0.000 1.251 251 C CA -0.528 58.558 59.018 0.113 0.000 1.478 251 C CB 1.078 28.969 27.740 0.251 0.000 1.922 251 C HN 1.053 nan 8.230 nan 0.000 0.472 252 M N 4.246 123.960 119.600 0.191 0.000 2.465 252 M HA 0.534 5.014 4.480 0.000 0.000 0.284 252 M C -1.586 174.819 176.300 0.175 0.000 1.212 252 M CA -0.340 55.081 55.300 0.203 0.000 0.910 252 M CB 2.102 34.813 32.600 0.185 0.000 1.725 252 M HN 0.556 nan 8.290 nan 0.000 0.477 253 I N 3.040 123.700 120.570 0.150 0.000 2.362 253 I HA 0.585 4.755 4.170 0.000 0.000 0.289 253 I C -0.920 175.278 176.117 0.134 0.000 0.994 253 I CA -0.853 60.530 61.300 0.139 0.000 1.158 253 I CB 1.702 39.765 38.000 0.106 0.000 1.315 253 I HN 0.293 nan 8.210 nan 0.000 0.451 254 V N 7.230 127.239 119.914 0.159 0.000 2.823 254 V HA 0.670 4.790 4.120 0.000 0.000 0.312 254 V C -0.155 176.044 176.094 0.174 0.000 1.072 254 V CA -0.621 61.769 62.300 0.150 0.000 0.937 254 V CB 2.111 34.020 31.823 0.142 0.000 1.013 254 V HN 0.843 nan 8.190 nan 0.000 0.430 255 M N 1.250 120.933 119.600 0.138 0.000 2.732 255 M HA 0.610 5.090 4.480 0.000 0.000 0.272 255 M C -0.299 176.061 176.300 0.101 0.000 1.203 255 M CA -0.611 54.775 55.300 0.144 0.000 0.841 255 M CB 2.038 34.709 32.600 0.118 0.000 1.685 255 M HN 0.612 nan 8.290 nan 0.000 0.492 256 S N 0.978 116.737 115.700 0.098 0.000 2.572 256 S HA 0.410 4.880 4.470 0.000 0.000 0.267 256 S C 1.020 175.651 174.600 0.052 0.000 1.361 256 S CA 0.085 58.325 58.200 0.066 0.000 1.009 256 S CB 0.757 63.996 63.200 0.065 0.000 0.888 256 S HN 1.030 nan 8.310 nan 0.000 0.553 257 A N 0.428 123.272 122.820 0.039 0.000 1.970 257 A HA -0.015 4.306 4.320 0.000 0.000 0.216 257 A C 2.255 179.857 177.584 0.030 0.000 1.170 257 A CA 1.481 53.537 52.037 0.032 0.000 0.645 257 A CB -1.048 17.967 19.000 0.024 0.000 0.816 257 A HN 0.866 nan 8.150 nan 0.000 0.447 258 Q N 0.142 119.960 119.800 0.030 0.000 1.990 258 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 258 Q C 2.177 178.195 176.000 0.030 0.000 0.980 258 Q CA 2.216 58.035 55.803 0.027 0.000 0.832 258 Q CB -0.345 28.409 28.738 0.027 0.000 0.897 258 Q HN 0.465 nan 8.270 nan 0.000 0.427 259 R N -0.025 120.497 120.500 0.038 0.000 2.105 259 R HA -0.056 4.284 4.340 0.000 0.000 0.239 259 R C 1.989 178.310 176.300 0.035 0.000 1.135 259 R CA 1.716 57.838 56.100 0.038 0.000 0.967 259 R CB -0.912 29.418 30.300 0.049 0.000 0.861 259 R HN 0.376 nan 8.270 nan 0.000 0.442 260 A N 0.188 123.031 122.820 0.038 0.000 1.930 260 A HA -0.152 4.168 4.320 0.000 0.000 0.217 260 A C 2.085 179.685 177.584 0.026 0.000 1.175 260 A CA 1.585 53.643 52.037 0.034 0.000 0.627 260 A CB -0.452 18.571 19.000 0.037 0.000 0.815 260 A HN 0.368 nan 8.150 nan 0.000 0.443 261 K N -0.273 120.141 120.400 0.024 0.000 2.002 261 K HA -0.166 4.154 4.320 0.000 0.000 0.209 261 K C 1.548 178.158 176.600 0.017 0.000 1.048 261 K CA 1.604 57.902 56.287 0.019 0.000 0.930 261 K CB -0.211 32.300 32.500 0.017 0.000 0.714 261 K HN 0.483 nan 8.250 nan 0.000 0.438 262 D N 0.972 121.383 120.400 0.018 0.000 2.103 262 D HA -0.214 4.426 4.640 0.000 0.000 0.190 262 D C 1.950 178.259 176.300 0.015 0.000 0.997 262 D CA 1.299 55.309 54.000 0.016 0.000 0.833 262 D CB -0.350 40.460 40.800 0.017 0.000 0.961 262 D HN 0.220 nan 8.370 nan 0.000 0.447 263 L N 0.322 121.555 121.223 0.017 0.000 2.353 263 L HA -0.021 4.319 4.340 0.000 0.000 0.220 263 L C 0.972 177.850 176.870 0.015 0.000 1.133 263 L CA 0.539 55.388 54.840 0.016 0.000 0.798 263 L CB -0.826 41.245 42.059 0.019 0.000 0.922 263 L HN 0.123 nan 8.230 nan 0.000 0.445 264 G N 1.746 110.555 108.800 0.015 0.000 2.487 264 G HA2 -0.202 3.759 3.960 0.000 0.000 0.243 264 G HA3 -0.202 3.759 3.960 0.000 0.000 0.243 264 G C -0.500 174.408 174.900 0.014 0.000 0.918 264 G CA 0.260 45.368 45.100 0.013 0.000 1.260 264 G HN 0.422 nan 8.290 nan 0.000 0.408 265 L N -1.509 119.723 121.223 0.016 0.000 2.611 265 L HA 0.803 5.144 4.340 0.000 0.000 0.260 265 L C -0.349 176.531 176.870 0.016 0.000 0.924 265 L CA -1.531 53.319 54.840 0.016 0.000 0.901 265 L CB 1.768 43.838 42.059 0.019 0.000 1.369 265 L HN 0.191 nan 8.230 nan 0.000 0.415 266 E N 3.634 123.842 120.200 0.013 0.000 2.415 266 E HA 0.320 4.670 4.350 0.000 0.000 0.260 266 E C -2.243 174.365 176.600 0.013 0.000 1.016 266 E CA -0.867 55.539 56.400 0.011 0.000 0.924 266 E CB 0.568 30.272 29.700 0.008 0.000 0.961 266 E HN 0.460 nan 8.360 nan 0.000 0.459 267 P HA -0.035 nan 4.420 nan 0.000 0.269 267 P C 0.104 177.408 177.300 0.007 0.000 1.209 267 P CA -0.274 62.836 63.100 0.016 0.000 0.776 267 P CB 0.573 32.282 31.700 0.015 0.000 0.876 268 L N 1.506 122.733 121.223 0.008 0.000 2.446 268 L HA 0.438 4.778 4.340 0.000 0.000 0.219 268 L C 0.457 177.306 176.870 -0.035 0.000 1.116 268 L CA 1.011 55.845 54.840 -0.011 0.000 0.844 268 L CB -0.627 41.430 42.059 -0.004 0.000 0.970 268 L HN 0.549 nan 8.230 nan 0.000 0.457 269 A N -2.288 120.525 122.820 -0.012 0.000 2.481 269 A HA 0.566 4.886 4.320 0.000 0.000 0.295 269 A C -1.719 175.909 177.584 0.073 0.000 0.986 269 A CA -0.266 51.777 52.037 0.009 0.000 0.617 269 A CB 0.367 19.344 19.000 -0.038 0.000 1.364 269 A HN -0.179 nan 8.150 nan 0.000 0.452 270 V N 1.490 121.467 119.914 0.106 0.000 2.482 270 V HA 0.374 4.494 4.120 0.000 0.000 0.295 270 V C -0.119 176.045 176.094 0.117 0.000 1.026 270 V CA -0.273 62.085 62.300 0.096 0.000 0.856 270 V CB 1.405 33.245 31.823 0.028 0.000 1.001 270 V HN 0.727 nan 8.190 nan 0.000 0.424 271 I N 5.314 125.949 120.570 0.109 0.000 2.741 271 I HA 0.116 4.286 4.170 0.000 0.000 0.288 271 I C 1.259 177.325 176.117 -0.086 0.000 1.192 271 I CA 0.167 61.425 61.300 -0.071 0.000 1.426 271 I CB 0.448 38.380 38.000 -0.113 0.000 1.367 271 I HN 0.622 nan 8.210 nan 0.000 0.563 272 R N 3.388 123.816 120.500 -0.120 0.000 2.279 272 R HA 0.200 4.540 4.340 0.000 0.000 0.195 272 R C 0.103 176.346 176.300 -0.095 0.000 0.905 272 R CA 0.286 56.354 56.100 -0.052 0.000 1.044 272 R CB 0.236 30.570 30.300 0.056 0.000 1.056 272 R HN 0.813 nan 8.270 nan 0.000 0.535 273 S N -0.968 114.627 115.700 -0.176 0.000 2.567 273 S HA 0.681 5.151 4.470 0.000 0.000 0.270 273 S C -0.717 173.706 174.600 -0.295 0.000 1.152 273 S CA -0.932 57.155 58.200 -0.189 0.000 0.835 273 S CB 2.128 65.252 63.200 -0.128 0.000 1.115 273 S HN -0.037 nan 8.310 nan 0.000 0.459 274 M N 1.013 120.424 119.600 -0.316 0.000 2.575 274 M HA 0.893 5.373 4.480 0.000 0.000 0.284 274 M C -0.870 175.278 176.300 -0.254 0.000 1.253 274 M CA -0.523 54.489 55.300 -0.480 0.000 0.861 274 M CB 2.509 34.537 32.600 -0.954 0.000 1.733 274 M HN 1.305 nan 8.290 nan 0.000 0.462 275 A N 0.861 123.608 122.820 -0.121 0.000 2.583 275 A HA 0.845 5.165 4.320 0.000 0.000 0.292 275 A C -1.772 175.842 177.584 0.049 0.000 1.045 275 A CA -0.772 51.246 52.037 -0.031 0.000 0.672 275 A CB 1.263 20.235 19.000 -0.047 0.000 1.283 275 A HN 1.132 nan 8.150 nan 0.000 0.419 276 V N -2.756 117.174 119.914 0.025 0.000 3.114 276 V HA 1.063 5.183 4.120 0.000 0.000 0.308 276 V C -0.198 175.898 176.094 0.003 0.000 1.168 276 V CA -0.239 62.076 62.300 0.024 0.000 1.015 276 V CB 1.063 32.905 31.823 0.032 0.000 1.050 276 V HN 2.736 nan 8.190 nan 0.000 0.433 277 A N 0.979 123.797 122.820 -0.002 0.000 2.610 277 A HA 1.022 5.342 4.320 0.000 0.000 0.291 277 A C -0.270 177.315 177.584 0.000 0.000 1.086 277 A CA -0.224 51.810 52.037 -0.004 0.000 0.677 277 A CB 1.547 20.539 19.000 -0.014 0.000 1.278 277 A HN 2.217 nan 8.150 nan 0.000 0.414 278 G N -0.705 108.100 108.800 0.008 0.000 2.448 278 G HA2 0.803 4.764 3.960 0.000 0.000 0.324 278 G HA3 0.803 4.764 3.960 0.000 0.000 0.324 278 G C -0.509 174.409 174.900 0.030 0.000 1.203 278 G CA -0.012 45.097 45.100 0.015 0.000 0.954 278 G HN 2.051 nan 8.290 nan 0.000 0.480 279 V N -1.904 118.034 119.914 0.039 0.000 3.181 279 V HA 0.600 4.720 4.120 0.000 0.000 0.308 279 V C -0.863 175.260 176.094 0.048 0.000 1.214 279 V CA -1.395 60.943 62.300 0.063 0.000 1.053 279 V CB 1.893 33.778 31.823 0.103 0.000 1.069 279 V HN 0.592 nan 8.190 nan 0.000 0.441 280 D N 2.158 122.588 120.400 0.049 0.000 2.455 280 D HA 0.185 4.825 4.640 0.000 0.000 0.241 280 D C -1.798 174.519 176.300 0.029 0.000 1.138 280 D CA -0.667 53.353 54.000 0.033 0.000 0.877 280 D CB 1.756 42.570 40.800 0.024 0.000 1.187 280 D HN 0.435 nan 8.370 nan 0.000 0.451 281 P HA -0.173 nan 4.420 nan 0.000 0.217 281 P C 1.094 178.401 177.300 0.012 0.000 1.148 281 P CA 1.437 64.549 63.100 0.019 0.000 0.828 281 P CB 0.252 31.963 31.700 0.020 0.000 0.783 282 A N 0.187 123.012 122.820 0.007 0.000 1.902 282 A HA -0.121 4.199 4.320 0.000 0.000 0.217 282 A C 1.697 179.273 177.584 -0.014 0.000 1.181 282 A CA 1.461 53.494 52.037 -0.007 0.000 0.623 282 A CB -1.356 17.639 19.000 -0.009 0.000 0.818 282 A HN 0.358 nan 8.150 nan 0.000 0.443 283 I N -2.417 118.152 120.570 -0.000 0.000 3.478 283 I HA 0.282 4.452 4.170 0.000 0.000 0.347 283 I C 1.190 177.337 176.117 0.050 0.000 1.443 283 I CA -0.213 61.089 61.300 0.005 0.000 1.097 283 I CB 0.288 38.278 38.000 -0.017 0.000 1.598 283 I HN 0.281 nan 8.210 nan 0.000 0.474 284 M N 0.558 120.182 119.600 0.040 0.000 2.267 284 M HA 0.102 4.582 4.480 0.000 0.000 0.263 284 M C 1.797 178.137 176.300 0.066 0.000 1.063 284 M CA 2.030 57.361 55.300 0.053 0.000 1.090 284 M CB -1.615 31.010 32.600 0.041 0.000 1.392 284 M HN 0.247 nan 8.290 nan 0.000 0.422 285 G N -1.180 107.661 108.800 0.070 0.000 2.535 285 G HA2 -0.245 3.716 3.960 0.000 0.000 0.218 285 G HA3 -0.245 3.716 3.960 0.000 0.000 0.218 285 G C 1.189 176.135 174.900 0.076 0.000 1.122 285 G CA 0.490 45.634 45.100 0.073 0.000 0.769 285 G HN 0.643 nan 8.290 nan 0.000 0.549 286 Y N 1.856 122.122 120.300 -0.056 0.000 2.490 286 Y HA 0.275 4.825 4.550 0.000 0.000 0.281 286 Y C 2.324 178.202 175.900 -0.036 0.000 1.174 286 Y CA -0.316 57.742 58.100 -0.070 0.000 1.295 286 Y CB -0.088 38.326 38.460 -0.076 0.000 1.062 286 Y HN 0.082 nan 8.280 nan 0.000 0.522 287 G N 1.262 110.049 108.800 -0.021 0.000 2.469 287 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 287 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 287 G C -0.467 174.354 174.900 -0.131 0.000 1.150 287 G CA 0.801 45.866 45.100 -0.058 0.000 0.763 287 G HN 0.338 nan 8.290 nan 0.000 0.561 288 P HA -0.137 nan 4.420 nan 0.000 0.216 288 P C 2.301 179.487 177.300 -0.190 0.000 1.153 288 P CA 1.549 64.566 63.100 -0.138 0.000 0.858 288 P CB -0.191 31.441 31.700 -0.115 0.000 0.789 289 V N -0.680 119.027 119.914 -0.345 0.000 2.295 289 V HA -0.090 4.030 4.120 0.000 0.000 0.246 289 V C -0.769 175.196 176.094 -0.214 0.000 1.049 289 V CA 2.366 64.464 62.300 -0.338 0.000 1.024 289 V CB -2.137 29.323 31.823 -0.606 0.000 0.648 289 V HN 0.126 nan 8.190 nan 0.000 0.447 290 P HA -0.042 nan 4.420 nan 0.000 0.216 290 P C 1.915 179.175 177.300 -0.066 0.000 1.153 290 P CA 2.336 65.382 63.100 -0.090 0.000 0.848 290 P CB -0.326 31.343 31.700 -0.052 0.000 0.787 291 A N -1.027 121.751 122.820 -0.069 0.000 1.898 291 A HA -0.145 4.175 4.320 0.000 0.000 0.216 291 A C 2.223 179.778 177.584 -0.048 0.000 1.181 291 A CA 2.232 54.243 52.037 -0.045 0.000 0.620 291 A CB -1.872 17.109 19.000 -0.032 0.000 0.819 291 A HN 0.133 nan 8.150 nan 0.000 0.442 292 T N 0.242 114.759 114.554 -0.062 0.000 2.708 292 T HA -0.197 4.153 4.350 0.000 0.000 0.266 292 T C 2.071 176.738 174.700 -0.055 0.000 1.037 292 T CA 1.777 63.843 62.100 -0.055 0.000 1.146 292 T CB -0.312 68.519 68.868 -0.063 0.000 0.865 292 T HN 0.616 nan 8.240 nan 0.000 0.435 293 Q N 0.647 120.411 119.800 -0.059 0.000 2.030 293 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 293 Q C 2.431 178.404 176.000 -0.046 0.000 0.986 293 Q CA 1.485 57.259 55.803 -0.049 0.000 0.843 293 Q CB -0.213 28.499 28.738 -0.043 0.000 0.904 293 Q HN 0.439 nan 8.270 nan 0.000 0.420 294 K N 0.348 120.722 120.400 -0.043 0.000 2.057 294 K HA -0.171 4.149 4.320 0.000 0.000 0.207 294 K C 2.053 178.621 176.600 -0.052 0.000 1.049 294 K CA 1.154 57.416 56.287 -0.042 0.000 0.931 294 K CB -0.131 32.348 32.500 -0.036 0.000 0.714 294 K HN 0.186 nan 8.250 nan 0.000 0.440 295 A N 1.397 124.183 122.820 -0.056 0.000 1.858 295 A HA -0.129 4.192 4.320 0.000 0.000 0.216 295 A C 2.146 179.688 177.584 -0.070 0.000 1.190 295 A CA 1.334 53.328 52.037 -0.072 0.000 0.617 295 A CB -0.694 18.265 19.000 -0.068 0.000 0.827 295 A HN 0.308 nan 8.150 nan 0.000 0.443 296 L N -0.428 120.757 121.223 -0.062 0.000 2.012 296 L HA -0.245 4.095 4.340 0.000 0.000 0.210 296 L C 3.223 180.053 176.870 -0.066 0.000 1.073 296 L CA 2.071 56.872 54.840 -0.066 0.000 0.748 296 L CB -0.773 41.248 42.059 -0.064 0.000 0.891 296 L HN 0.526 nan 8.230 nan 0.000 0.431 297 K N 0.526 120.891 120.400 -0.057 0.000 2.113 297 K HA -0.222 4.099 4.320 0.000 0.000 0.208 297 K C 2.095 178.665 176.600 -0.051 0.000 1.047 297 K CA 1.942 58.199 56.287 -0.051 0.000 0.928 297 K CB -0.854 31.620 32.500 -0.042 0.000 0.716 297 K HN 0.416 nan 8.250 nan 0.000 0.446 298 R N -0.852 119.614 120.500 -0.057 0.000 2.093 298 R HA 0.162 4.503 4.340 0.000 0.000 0.224 298 R C 2.787 179.053 176.300 -0.056 0.000 1.101 298 R CA 0.923 56.988 56.100 -0.058 0.000 0.979 298 R CB -0.185 30.072 30.300 -0.071 0.000 0.877 298 R HN 0.461 nan 8.270 nan 0.000 0.441 299 A N 0.414 123.198 122.820 -0.061 0.000 2.066 299 A HA 0.085 4.405 4.320 0.000 0.000 0.218 299 A C 1.471 179.022 177.584 -0.055 0.000 1.157 299 A CA 1.076 53.083 52.037 -0.049 0.000 0.670 299 A CB -0.392 18.578 19.000 -0.050 0.000 0.804 299 A HN 0.458 nan 8.150 nan 0.000 0.453 300 G N -1.365 107.395 108.800 -0.066 0.000 2.182 300 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 300 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 300 G C -0.109 174.726 174.900 -0.108 0.000 1.042 300 G CA 0.540 45.598 45.100 -0.070 0.000 0.775 300 G HN 0.572 nan 8.290 nan 0.000 0.501 301 L N -1.184 119.960 121.223 -0.131 0.000 2.283 301 L HA 0.656 4.996 4.340 0.000 0.000 0.259 301 L C -0.199 176.589 176.870 -0.137 0.000 1.027 301 L CA -1.461 53.267 54.840 -0.186 0.000 0.828 301 L CB 1.588 43.471 42.059 -0.293 0.000 1.380 301 L HN -0.013 nan 8.230 nan 0.000 0.425 302 N N 0.642 119.257 118.700 -0.142 0.000 2.361 302 N HA 0.238 4.978 4.740 0.000 0.000 0.302 302 N C 0.452 175.903 175.510 -0.099 0.000 1.074 302 N CA -0.655 52.335 53.050 -0.100 0.000 0.850 302 N CB 2.108 40.544 38.487 -0.085 0.000 1.228 302 N HN 0.653 nan 8.380 nan 0.000 0.491 303 M N 2.183 121.740 119.600 -0.073 0.000 2.413 303 M HA -0.183 4.297 4.480 0.000 0.000 0.258 303 M C 1.285 177.547 176.300 -0.064 0.000 1.081 303 M CA 1.525 56.789 55.300 -0.060 0.000 1.047 303 M CB -0.320 32.253 32.600 -0.045 0.000 1.390 303 M HN 0.717 nan 8.290 nan 0.000 0.438 304 A N -1.373 121.404 122.820 -0.071 0.000 2.178 304 A HA 0.015 4.335 4.320 0.000 0.000 0.211 304 A C 1.583 179.114 177.584 -0.087 0.000 1.157 304 A CA 1.024 53.019 52.037 -0.070 0.000 0.780 304 A CB -0.442 18.522 19.000 -0.060 0.000 0.828 304 A HN 0.543 nan 8.150 nan 0.000 0.476 305 D N -0.197 120.130 120.400 -0.121 0.000 2.333 305 D HA 0.121 4.761 4.640 0.000 0.000 0.208 305 D C 0.429 176.654 176.300 -0.126 0.000 0.984 305 D CA 0.287 54.187 54.000 -0.167 0.000 0.873 305 D CB 0.218 40.837 40.800 -0.303 0.000 0.935 305 D HN 0.409 nan 8.370 nan 0.000 0.521 306 I N 2.047 122.570 120.570 -0.079 0.000 2.496 306 I HA -0.029 4.141 4.170 0.000 0.000 0.285 306 I C 1.211 177.311 176.117 -0.030 0.000 1.080 306 I CA -0.157 61.150 61.300 0.012 0.000 1.404 306 I CB 1.065 39.078 38.000 0.021 0.000 1.403 306 I HN -0.246 nan 8.210 nan 0.000 0.539 307 D N 5.311 125.710 120.400 -0.002 0.000 2.201 307 D HA 0.074 4.714 4.640 0.000 0.000 0.209 307 D C -0.121 175.786 176.300 -0.654 0.000 0.961 307 D CA 1.460 55.299 54.000 -0.269 0.000 0.861 307 D CB 0.311 41.051 40.800 -0.100 0.000 0.997 307 D HN 0.236 nan 8.370 nan 0.000 0.486 308 F N 0.020 120.005 119.950 0.059 0.000 2.578 308 F HA 0.474 5.001 4.527 0.000 0.000 0.311 308 F C -0.107 175.718 175.800 0.042 0.000 1.094 308 F CA -0.923 57.097 58.000 0.034 0.000 0.923 308 F CB 2.229 41.232 39.000 0.005 0.000 1.230 308 F HN -0.371 nan 8.300 nan 0.000 0.450 309 I N 1.796 122.492 120.570 0.210 0.000 2.646 309 I HA 0.435 4.605 4.170 0.000 0.000 0.299 309 I C -0.812 175.380 176.117 0.124 0.000 1.036 309 I CA -0.823 60.559 61.300 0.138 0.000 1.074 309 I CB 2.157 40.209 38.000 0.087 0.000 1.258 309 I HN 0.445 nan 8.210 nan 0.000 0.430 310 E N 4.986 125.245 120.200 0.097 0.000 2.518 310 E HA 0.275 4.625 4.350 0.000 0.000 0.240 310 E C -1.564 175.077 176.600 0.069 0.000 0.996 310 E CA -0.687 55.757 56.400 0.074 0.000 0.768 310 E CB 1.907 31.632 29.700 0.042 0.000 1.329 310 E HN 0.297 nan 8.360 nan 0.000 0.408 311 L N 3.565 124.834 121.223 0.077 0.000 2.272 311 L HA 0.422 4.762 4.340 0.000 0.000 0.289 311 L C -0.202 176.707 176.870 0.065 0.000 1.032 311 L CA -0.556 54.321 54.840 0.062 0.000 0.810 311 L CB 0.960 43.055 42.059 0.061 0.000 1.205 311 L HN 0.152 nan 8.230 nan 0.000 0.422 312 N N 3.236 121.957 118.700 0.036 0.000 2.412 312 N HA -0.029 4.711 4.740 0.000 0.000 0.258 312 N C -0.546 174.961 175.510 -0.005 0.000 1.236 312 N CA 0.481 53.538 53.050 0.012 0.000 0.882 312 N CB 0.434 38.918 38.487 -0.006 0.000 1.066 312 N HN 0.648 nan 8.380 nan 0.000 0.465 313 E N 3.010 123.207 120.200 -0.004 0.000 1.892 313 E HA 0.166 4.516 4.350 0.000 0.000 0.271 313 E C 0.545 177.070 176.600 -0.125 0.000 1.146 313 E CA -0.427 55.990 56.400 0.028 0.000 1.096 313 E CB 0.175 29.916 29.700 0.069 0.000 1.155 313 E HN 0.665 nan 8.360 nan 0.000 0.458 314 A N 2.805 125.503 122.820 -0.203 0.000 1.851 314 A HA -0.074 4.246 4.320 0.000 0.000 0.216 314 A C 0.373 177.576 177.584 -0.635 0.000 1.195 314 A CA 1.235 52.994 52.037 -0.462 0.000 0.622 314 A CB 0.056 18.879 19.000 -0.295 0.000 0.831 314 A HN 0.410 nan 8.150 nan 0.000 0.444 315 F N -4.747 115.213 119.950 0.015 0.000 2.631 315 F HA 0.590 5.118 4.527 0.000 0.000 0.308 315 F C 0.981 176.839 175.800 0.096 0.000 1.097 315 F CA -0.542 57.491 58.000 0.055 0.000 0.952 315 F CB 1.510 40.515 39.000 0.007 0.000 1.307 315 F HN 0.093 nan 8.300 nan 0.000 0.450 316 A N 1.396 124.433 122.820 0.362 0.000 1.873 316 A HA 0.095 4.415 4.320 0.000 0.000 0.215 316 A C 2.088 179.742 177.584 0.117 0.000 1.186 316 A CA 1.772 53.987 52.037 0.296 0.000 0.616 316 A CB -1.151 18.052 19.000 0.338 0.000 0.823 316 A HN 0.909 nan 8.150 nan 0.000 0.442 317 A N -0.435 122.462 122.820 0.128 0.000 2.186 317 A HA -0.083 4.237 4.320 0.000 0.000 0.219 317 A C 1.951 179.542 177.584 0.011 0.000 1.159 317 A CA 1.962 54.023 52.037 0.040 0.000 0.680 317 A CB -0.381 18.620 19.000 0.002 0.000 0.787 317 A HN 0.784 nan 8.150 nan 0.000 0.467 318 Q N -2.103 117.734 119.800 0.062 0.000 2.471 318 Q HA 0.511 4.851 4.340 0.000 0.000 0.241 318 Q C 1.791 177.786 176.000 -0.008 0.000 0.886 318 Q CA 1.023 56.847 55.803 0.035 0.000 0.953 318 Q CB -0.623 28.189 28.738 0.123 0.000 1.108 318 Q HN 0.231 nan 8.270 nan 0.000 0.575 319 A N 1.550 124.366 122.820 -0.007 0.000 1.902 319 A HA -0.033 4.287 4.320 0.000 0.000 0.217 319 A C 2.127 179.591 177.584 -0.200 0.000 1.181 319 A CA 1.438 53.432 52.037 -0.072 0.000 0.623 319 A CB -0.860 18.140 19.000 0.000 0.000 0.818 319 A HN 0.369 nan 8.150 nan 0.000 0.443 320 L N -0.575 120.472 121.223 -0.293 0.000 1.989 320 L HA -0.139 4.201 4.340 0.000 0.000 0.211 320 L C -0.346 176.451 176.870 -0.121 0.000 1.071 320 L CA 1.714 56.384 54.840 -0.284 0.000 0.749 320 L CB -1.563 40.343 42.059 -0.256 0.000 0.890 320 L HN 0.221 nan 8.230 nan 0.000 0.431 321 P HA -0.159 nan 4.420 nan 0.000 0.216 321 P C 1.933 179.240 177.300 0.011 0.000 1.153 321 P CA 1.243 64.325 63.100 -0.029 0.000 0.858 321 P CB 0.013 31.561 31.700 -0.253 0.000 0.789 322 V N -0.234 119.656 119.914 -0.040 0.000 2.219 322 V HA -0.288 3.832 4.120 0.000 0.000 0.248 322 V C 2.497 178.563 176.094 -0.047 0.000 1.053 322 V CA 1.964 64.222 62.300 -0.070 0.000 1.009 322 V CB -1.501 30.268 31.823 -0.090 0.000 0.636 322 V HN 0.060 nan 8.190 nan 0.000 0.445 323 L N -0.489 120.702 121.223 -0.053 0.000 2.051 323 L HA -0.302 4.038 4.340 0.000 0.000 0.214 323 L C 2.597 179.460 176.870 -0.012 0.000 1.076 323 L CA 2.278 57.095 54.840 -0.037 0.000 0.758 323 L CB -0.689 41.336 42.059 -0.057 0.000 0.890 323 L HN 0.363 nan 8.230 nan 0.000 0.433 324 K N 0.440 120.842 120.400 0.004 0.000 1.978 324 K HA -0.228 4.092 4.320 0.000 0.000 0.214 324 K C 1.643 178.278 176.600 0.059 0.000 1.049 324 K CA 2.261 58.571 56.287 0.037 0.000 0.939 324 K CB -0.103 32.441 32.500 0.073 0.000 0.721 324 K HN 0.175 nan 8.250 nan 0.000 0.441 325 D N 0.440 120.905 120.400 0.108 0.000 2.265 325 D HA -0.124 4.516 4.640 0.000 0.000 0.208 325 D C 1.520 177.848 176.300 0.045 0.000 0.977 325 D CA 0.782 54.857 54.000 0.125 0.000 0.871 325 D CB 0.087 41.049 40.800 0.269 0.000 0.925 325 D HN 0.217 nan 8.370 nan 0.000 0.485 326 L N -0.108 121.118 121.223 0.005 0.000 2.492 326 L HA 0.063 4.403 4.340 0.000 0.000 0.223 326 L C 0.158 177.021 176.870 -0.010 0.000 1.132 326 L CA 0.240 55.067 54.840 -0.021 0.000 0.850 326 L CB -0.179 41.857 42.059 -0.038 0.000 0.966 326 L HN -0.001 nan 8.230 nan 0.000 0.454 327 K N -0.427 119.975 120.400 0.002 0.000 3.239 327 K HA -0.138 4.182 4.320 0.000 0.000 0.270 327 K C 0.199 176.794 176.600 -0.008 0.000 1.083 327 K CA 0.502 56.789 56.287 -0.000 0.000 0.782 327 K CB -1.798 30.700 32.500 -0.003 0.000 1.290 327 K HN 0.340 nan 8.250 nan 0.000 0.474 328 V N -3.913 115.997 119.914 -0.007 0.000 3.544 328 V HA 0.144 4.264 4.120 0.000 0.000 0.298 328 V C 1.322 177.416 176.094 -0.000 0.000 1.580 328 V CA 0.010 62.305 62.300 -0.008 0.000 1.122 328 V CB 0.163 31.980 31.823 -0.010 0.000 0.951 328 V HN 0.341 nan 8.190 nan 0.000 0.448 329 L N 1.957 123.180 121.223 -0.001 0.000 2.083 329 L HA -0.120 4.221 4.340 0.000 0.000 0.209 329 L C 2.556 179.434 176.870 0.012 0.000 1.083 329 L CA 2.706 57.546 54.840 -0.000 0.000 0.752 329 L CB -0.140 41.914 42.059 -0.008 0.000 0.899 329 L HN 0.676 nan 8.230 nan 0.000 0.433 330 D N -0.955 119.451 120.400 0.009 0.000 2.350 330 D HA -0.187 4.453 4.640 0.000 0.000 0.216 330 D C 1.082 177.390 176.300 0.013 0.000 0.968 330 D CA 0.669 54.676 54.000 0.012 0.000 0.894 330 D CB -0.086 40.718 40.800 0.006 0.000 0.909 330 D HN 0.333 nan 8.370 nan 0.000 0.520 331 K N 0.022 120.428 120.400 0.009 0.000 2.373 331 K HA 0.181 4.501 4.320 0.000 0.000 0.202 331 K C 1.618 178.232 176.600 0.023 0.000 1.025 331 K CA -0.358 55.931 56.287 0.004 0.000 1.115 331 K CB 0.525 33.014 32.500 -0.019 0.000 0.858 331 K HN 0.244 nan 8.250 nan 0.000 0.525 332 M N 1.724 121.350 119.600 0.045 0.000 3.231 332 M HA -0.256 4.225 4.480 0.000 0.000 0.286 332 M C 1.259 177.618 176.300 0.099 0.000 1.056 332 M CA 1.916 57.265 55.300 0.082 0.000 1.066 332 M CB -0.251 32.413 32.600 0.106 0.000 1.191 332 M HN 0.089 nan 8.290 nan 0.000 0.569 333 N N 0.461 119.222 118.700 0.101 0.000 2.405 333 N HA -0.225 4.515 4.740 0.000 0.000 0.189 333 N C 1.442 177.009 175.510 0.095 0.000 1.021 333 N CA 1.539 54.649 53.050 0.100 0.000 0.891 333 N CB -0.462 38.076 38.487 0.085 0.000 0.955 333 N HN 0.581 nan 8.380 nan 0.000 0.443 334 E N 0.877 121.121 120.200 0.074 0.000 2.276 334 E HA -0.060 4.290 4.350 0.000 0.000 0.193 334 E C 0.325 176.965 176.600 0.067 0.000 0.983 334 E CA 0.621 57.058 56.400 0.061 0.000 0.861 334 E CB 0.311 30.019 29.700 0.013 0.000 0.817 334 E HN 0.418 nan 8.360 nan 0.000 0.485 335 K N -0.761 119.678 120.400 0.064 0.000 3.017 335 K HA 0.250 4.571 4.320 0.000 0.000 0.178 335 K C -1.110 175.579 176.600 0.148 0.000 1.103 335 K CA -0.260 56.070 56.287 0.071 0.000 1.084 335 K CB 0.860 33.219 32.500 -0.236 0.000 0.711 335 K HN -0.149 nan 8.250 nan 0.000 0.416 336 V N 1.701 121.709 119.914 0.158 0.000 2.524 336 V HA 0.229 4.349 4.120 0.000 0.000 0.297 336 V C -0.702 175.482 176.094 0.150 0.000 1.035 336 V CA -0.935 61.454 62.300 0.147 0.000 0.867 336 V CB 1.180 33.082 31.823 0.132 0.000 1.004 336 V HN 0.559 nan 8.190 nan 0.000 0.426 337 N N 3.025 121.802 118.700 0.127 0.000 2.705 337 N HA -0.202 4.538 4.740 0.000 0.000 0.255 337 N C 0.799 176.362 175.510 0.088 0.000 1.008 337 N CA 0.645 53.755 53.050 0.101 0.000 0.742 337 N CB -0.930 37.625 38.487 0.114 0.000 0.906 337 N HN 0.710 nan 8.380 nan 0.000 0.541 338 L N -1.138 120.124 121.223 0.066 0.000 2.127 338 L HA -0.180 4.161 4.340 0.000 0.000 0.211 338 L C 1.274 178.252 176.870 0.178 0.000 1.089 338 L CA 1.180 56.068 54.840 0.080 0.000 0.757 338 L CB -0.274 41.796 42.059 0.018 0.000 0.899 338 L HN 0.455 nan 8.230 nan 0.000 0.434 339 H N -0.178 118.894 119.070 0.004 0.000 2.519 339 H HA 0.396 4.952 4.556 0.000 0.000 0.289 339 H C 0.923 176.290 175.328 0.065 0.000 1.040 339 H CA 0.086 56.105 56.048 -0.047 0.000 1.165 339 H CB -0.366 29.397 29.762 0.003 0.000 1.462 339 H HN 0.317 nan 8.280 nan 0.000 0.555 340 G N -0.924 107.966 108.800 0.149 0.000 2.746 340 G HA2 0.104 4.064 3.960 0.000 0.000 0.685 340 G HA3 0.104 4.064 3.960 0.000 0.000 0.685 340 G C 0.231 175.175 174.900 0.073 0.000 1.350 340 G CA -0.451 44.693 45.100 0.074 0.000 0.837 340 G HN 0.669 nan 8.290 nan 0.000 0.564 341 G N -1.759 107.025 108.800 -0.026 0.000 3.251 341 G HA2 0.823 4.783 3.960 0.000 0.000 0.248 341 G HA3 0.823 4.783 3.960 0.000 0.000 0.248 341 G C 1.234 176.110 174.900 -0.040 0.000 1.320 341 G CA 0.965 46.056 45.100 -0.015 0.000 0.982 341 G HN 2.037 nan 8.290 nan 0.000 0.575 342 A N -0.795 122.005 122.820 -0.034 0.000 2.125 342 A HA 0.074 4.395 4.320 0.000 0.000 0.219 342 A C 2.145 179.678 177.584 -0.085 0.000 1.156 342 A CA 1.039 53.052 52.037 -0.039 0.000 0.671 342 A CB -0.550 18.424 19.000 -0.043 0.000 0.794 342 A HN 0.475 nan 8.150 nan 0.000 0.459 343 I N -1.238 119.248 120.570 -0.139 0.000 2.676 343 I HA -0.171 3.999 4.170 0.000 0.000 0.259 343 I C 2.432 178.343 176.117 -0.342 0.000 1.194 343 I CA 1.085 62.274 61.300 -0.186 0.000 1.473 343 I CB -0.076 37.800 38.000 -0.207 0.000 1.096 343 I HN 0.374 nan 8.210 nan 0.000 0.443 344 A N -0.234 122.373 122.820 -0.354 0.000 2.211 344 A HA 0.321 4.641 4.320 0.000 0.000 0.208 344 A C 1.840 179.392 177.584 -0.053 0.000 1.250 344 A CA -0.038 51.775 52.037 -0.373 0.000 0.935 344 A CB 0.069 18.836 19.000 -0.387 0.000 0.982 344 A HN 0.296 nan 8.150 nan 0.000 0.490 345 L N -0.635 120.570 121.223 -0.030 0.000 2.616 345 L HA 0.406 4.746 4.340 0.000 0.000 0.229 345 L C 1.156 178.021 176.870 -0.008 0.000 1.110 345 L CA 0.456 55.303 54.840 0.012 0.000 0.884 345 L CB -0.045 42.027 42.059 0.021 0.000 1.115 345 L HN 0.537 nan 8.230 nan 0.000 0.481 346 G N 0.364 109.154 108.800 -0.017 0.000 2.756 346 G HA2 -0.279 3.681 3.960 0.000 0.000 0.678 346 G HA3 -0.279 3.681 3.960 0.000 0.000 0.678 346 G C -0.825 174.081 174.900 0.010 0.000 1.349 346 G CA -0.435 44.653 45.100 -0.022 0.000 0.847 346 G HN 0.408 nan 8.290 nan 0.000 0.548 347 H N 0.571 119.543 119.070 -0.164 0.000 2.490 347 H HA 0.563 5.120 4.556 0.000 0.000 0.230 347 H C -2.657 172.495 175.328 -0.293 0.000 1.417 347 H CA -1.616 54.316 56.048 -0.193 0.000 1.449 347 H CB 1.240 30.877 29.762 -0.209 0.000 1.649 347 H HN 0.333 nan 8.280 nan 0.000 0.519 348 P HA 0.080 nan 4.420 nan 0.000 0.260 348 P C 0.550 177.597 177.300 -0.421 0.000 1.651 348 P CA 0.147 62.995 63.100 -0.421 0.000 1.139 348 P CB -0.487 31.075 31.700 -0.229 0.000 1.756 349 F N 1.631 121.261 119.950 -0.533 0.000 2.381 349 F HA -0.408 4.119 4.527 0.000 0.000 0.286 349 F C 2.639 178.298 175.800 -0.234 0.000 1.184 349 F CA 1.513 59.269 58.000 -0.407 0.000 1.382 349 F CB -1.610 37.285 39.000 -0.175 0.000 0.863 349 F HN 0.296 nan 8.300 nan 0.000 0.550 350 G N -1.655 107.206 108.800 0.101 0.000 2.532 350 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 350 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 350 G C 1.498 176.337 174.900 -0.103 0.000 1.102 350 G CA 1.154 46.256 45.100 0.002 0.000 0.742 350 G HN 0.654 nan 8.290 nan 0.000 0.577 351 C N -0.586 118.648 119.300 -0.110 0.000 2.611 351 C HA 0.202 4.662 4.460 0.000 0.000 0.283 351 C C 3.038 177.968 174.990 -0.100 0.000 1.340 351 C CA 1.445 60.380 59.018 -0.137 0.000 1.716 351 C CB -0.630 27.044 27.740 -0.110 0.000 2.134 351 C HN 0.344 nan 8.230 nan 0.000 0.526 352 S N 1.027 116.674 115.700 -0.087 0.000 2.429 352 S HA -0.201 4.269 4.470 0.000 0.000 0.251 352 S C 1.936 176.541 174.600 0.010 0.000 1.104 352 S CA 2.213 60.413 58.200 -0.000 0.000 1.130 352 S CB -1.373 61.892 63.200 0.109 0.000 1.000 352 S HN 0.931 nan 8.310 nan 0.000 0.449 353 G N 1.341 110.134 108.800 -0.011 0.000 2.719 353 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 353 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 353 G C 1.524 176.390 174.900 -0.057 0.000 1.234 353 G CA 1.602 46.681 45.100 -0.036 0.000 0.788 353 G HN 0.739 nan 8.290 nan 0.000 0.619 354 A N -0.371 122.397 122.820 -0.087 0.000 2.067 354 A HA 0.158 4.478 4.320 0.000 0.000 0.217 354 A C 2.328 179.820 177.584 -0.154 0.000 1.156 354 A CA 1.482 53.457 52.037 -0.105 0.000 0.683 354 A CB -0.361 18.587 19.000 -0.087 0.000 0.808 354 A HN 0.337 nan 8.150 nan 0.000 0.455 355 R N 0.795 121.275 120.500 -0.034 0.000 2.097 355 R HA -0.200 4.140 4.340 0.000 0.000 0.236 355 R C 2.084 178.326 176.300 -0.096 0.000 1.135 355 R CA 2.365 58.501 56.100 0.060 0.000 0.934 355 R CB -0.663 29.678 30.300 0.068 0.000 0.846 355 R HN 0.723 nan 8.270 nan 0.000 0.431 356 I N -1.505 119.023 120.570 -0.069 0.000 2.394 356 I HA -0.129 4.041 4.170 0.000 0.000 0.251 356 I C 1.941 177.959 176.117 -0.165 0.000 1.136 356 I CA 1.536 62.795 61.300 -0.068 0.000 1.425 356 I CB -0.439 37.560 38.000 -0.002 0.000 1.079 356 I HN -0.052 nan 8.210 nan 0.000 0.425 357 S N 1.705 117.286 115.700 -0.198 0.000 2.382 357 S HA -0.045 4.426 4.470 0.000 0.000 0.228 357 S C 2.048 176.265 174.600 -0.638 0.000 1.027 357 S CA 1.390 59.445 58.200 -0.241 0.000 0.991 357 S CB -0.728 62.436 63.200 -0.060 0.000 0.823 357 S HN 0.749 nan 8.310 nan 0.000 0.469 358 G N 1.422 109.604 108.800 -1.030 0.000 2.424 358 G HA2 -0.143 3.818 3.960 0.000 0.000 0.214 358 G HA3 -0.143 3.818 3.960 0.000 0.000 0.214 358 G C 1.456 175.798 174.900 -0.930 0.000 1.202 358 G CA 1.284 45.220 45.100 -1.940 0.000 0.793 358 G HN 0.461 nan 8.290 nan 0.000 0.534 359 T N 1.434 115.705 114.554 -0.472 0.000 2.737 359 T HA -0.192 4.158 4.350 0.000 0.000 0.269 359 T C 2.240 176.867 174.700 -0.121 0.000 1.040 359 T CA 1.369 63.452 62.100 -0.028 0.000 1.142 359 T CB -0.258 68.667 68.868 0.095 0.000 0.861 359 T HN 0.152 nan 8.240 nan 0.000 0.456 360 L N 0.937 122.037 121.223 -0.205 0.000 2.083 360 L HA 0.014 4.354 4.340 0.000 0.000 0.209 360 L C 2.067 178.811 176.870 -0.210 0.000 1.083 360 L CA 1.568 56.306 54.840 -0.169 0.000 0.752 360 L CB -0.679 41.315 42.059 -0.110 0.000 0.899 360 L HN 0.270 nan 8.230 nan 0.000 0.433 361 L N -0.505 120.531 121.223 -0.312 0.000 2.046 361 L HA -0.184 4.156 4.340 0.000 0.000 0.208 361 L C 2.371 179.147 176.870 -0.156 0.000 1.077 361 L CA 1.241 55.917 54.840 -0.274 0.000 0.747 361 L CB -0.926 40.915 42.059 -0.363 0.000 0.896 361 L HN 0.395 nan 8.230 nan 0.000 0.432 362 N N 0.046 118.686 118.700 -0.100 0.000 2.188 362 N HA -0.124 4.616 4.740 0.000 0.000 0.184 362 N C 1.888 177.329 175.510 -0.114 0.000 1.018 362 N CA 1.219 54.254 53.050 -0.026 0.000 0.858 362 N CB -0.138 38.417 38.487 0.114 0.000 0.989 362 N HN 0.142 nan 8.380 nan 0.000 0.426 363 V N 1.667 121.433 119.914 -0.247 0.000 2.594 363 V HA -0.177 3.943 4.120 0.000 0.000 0.253 363 V C 2.284 178.045 176.094 -0.555 0.000 1.069 363 V CA 1.267 63.276 62.300 -0.484 0.000 1.082 363 V CB -0.403 31.064 31.823 -0.593 0.000 0.680 363 V HN 0.284 nan 8.190 nan 0.000 0.469 364 M N -0.564 118.833 119.600 -0.339 0.000 2.193 364 M HA -0.104 4.376 4.480 0.000 0.000 0.265 364 M C 2.315 178.532 176.300 -0.139 0.000 1.071 364 M CA 1.526 56.696 55.300 -0.217 0.000 1.140 364 M CB -0.385 32.180 32.600 -0.058 0.000 1.369 364 M HN 0.143 nan 8.290 nan 0.000 0.423 365 K N 0.357 120.692 120.400 -0.109 0.000 2.283 365 K HA -0.154 4.166 4.320 0.000 0.000 0.202 365 K C 1.755 178.322 176.600 -0.056 0.000 1.048 365 K CA 1.202 57.453 56.287 -0.059 0.000 0.948 365 K CB 0.212 32.690 32.500 -0.036 0.000 0.742 365 K HN 0.426 nan 8.250 nan 0.000 0.458 366 Q N -0.507 119.237 119.800 -0.093 0.000 2.226 366 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 366 Q C 0.874 176.826 176.000 -0.080 0.000 0.945 366 Q CA 0.655 56.417 55.803 -0.068 0.000 0.861 366 Q CB 0.410 29.123 28.738 -0.042 0.000 0.953 366 Q HN 0.252 nan 8.270 nan 0.000 0.490 367 N N -0.022 118.576 118.700 -0.169 0.000 2.251 367 N HA 0.095 4.835 4.740 0.000 0.000 0.217 367 N C -0.160 175.383 175.510 0.055 0.000 1.124 367 N CA 0.606 53.607 53.050 -0.081 0.000 0.843 367 N CB 1.319 39.682 38.487 -0.206 0.000 1.024 367 N HN 0.268 nan 8.380 nan 0.000 0.501 368 G N 0.969 109.783 108.800 0.024 0.000 2.367 368 G HA2 -0.199 3.761 3.960 0.000 0.000 0.295 368 G HA3 -0.199 3.761 3.960 0.000 0.000 0.295 368 G C 0.439 175.439 174.900 0.167 0.000 1.019 368 G CA 0.260 45.404 45.100 0.074 0.000 1.224 368 G HN 0.475 nan 8.290 nan 0.000 0.510 369 G N -1.043 107.867 108.800 0.183 0.000 2.511 369 G HA2 0.727 4.687 3.960 0.000 0.000 0.316 369 G HA3 0.727 4.687 3.960 0.000 0.000 0.316 369 G C 0.690 175.678 174.900 0.147 0.000 1.210 369 G CA 0.608 45.901 45.100 0.320 0.000 0.969 369 G HN 0.539 nan 8.290 nan 0.000 0.492 370 T N -0.902 113.738 114.554 0.144 0.000 3.174 370 T HA 0.254 4.605 4.350 0.000 0.000 0.252 370 T C -0.381 174.196 174.700 -0.203 0.000 0.984 370 T CA 0.407 62.487 62.100 -0.034 0.000 1.113 370 T CB 0.176 69.079 68.868 0.059 0.000 1.088 370 T HN 0.239 nan 8.240 nan 0.000 0.442 371 F N 1.461 121.468 119.950 0.095 0.000 2.493 371 F HA 0.708 5.235 4.527 0.000 0.000 0.329 371 F C 0.622 176.498 175.800 0.127 0.000 1.126 371 F CA -1.079 56.977 58.000 0.094 0.000 0.937 371 F CB 1.813 40.842 39.000 0.048 0.000 1.146 371 F HN 0.166 nan 8.300 nan 0.000 0.442 372 G N 2.091 111.083 108.800 0.319 0.000 2.473 372 G HA2 0.684 4.644 3.960 0.000 0.000 0.321 372 G HA3 0.684 4.644 3.960 0.000 0.000 0.321 372 G C -2.304 172.761 174.900 0.275 0.000 1.200 372 G CA -0.782 44.491 45.100 0.287 0.000 0.963 372 G HN 0.538 nan 8.290 nan 0.000 0.483 373 L N 1.440 122.790 121.223 0.212 0.000 2.404 373 L HA 0.680 5.021 4.340 0.000 0.000 0.272 373 L C -0.049 176.913 176.870 0.152 0.000 0.980 373 L CA -0.800 54.134 54.840 0.156 0.000 0.836 373 L CB 1.999 44.109 42.059 0.086 0.000 1.238 373 L HN 0.544 nan 8.230 nan 0.000 0.408 374 S N 2.406 118.214 115.700 0.180 0.000 2.498 374 S HA 0.798 5.268 4.470 0.000 0.000 0.324 374 S C -0.210 174.444 174.600 0.090 0.000 1.071 374 S CA -0.445 57.845 58.200 0.149 0.000 1.113 374 S CB 1.336 64.675 63.200 0.231 0.000 0.976 374 S HN 0.802 nan 8.310 nan 0.000 0.462 375 T N 3.387 117.974 114.554 0.054 0.000 2.901 375 T HA 0.833 5.184 4.350 0.000 0.000 0.293 375 T C -1.134 173.575 174.700 0.015 0.000 1.084 375 T CA -0.839 61.276 62.100 0.025 0.000 1.008 375 T CB 1.380 70.249 68.868 0.002 0.000 1.170 375 T HN 1.074 nan 8.240 nan 0.000 0.509 376 M N 1.735 121.335 119.600 0.001 0.000 2.569 376 M HA 0.502 4.982 4.480 0.000 0.000 0.287 376 M C -0.550 175.744 176.300 -0.010 0.000 1.130 376 M CA -1.153 54.145 55.300 -0.003 0.000 0.885 376 M CB 0.313 32.922 32.600 0.015 0.000 1.759 376 M HN 0.777 nan 8.290 nan 0.000 0.515 377 C N 1.355 120.647 119.300 -0.014 0.000 2.580 377 C HA 0.882 5.342 4.460 0.000 0.000 0.371 377 C C 0.179 175.176 174.990 0.012 0.000 1.308 377 C CA -0.409 58.606 59.018 -0.004 0.000 2.428 377 C CB -0.099 27.645 27.740 0.007 0.000 2.529 377 C HN 0.853 nan 8.230 nan 0.000 0.657 378 I N 0.466 121.046 120.570 0.017 0.000 2.934 378 I HA 0.560 4.730 4.170 0.000 0.000 0.306 378 I C 0.880 177.008 176.117 0.018 0.000 1.110 378 I CA -0.508 60.803 61.300 0.019 0.000 1.019 378 I CB 1.745 39.746 38.000 0.001 0.000 1.227 378 I HN 0.987 nan 8.210 nan 0.000 0.434 379 G N 2.783 111.584 108.800 0.002 0.000 2.491 379 G HA2 0.384 4.344 3.960 0.000 0.000 0.242 379 G HA3 0.384 4.344 3.960 0.000 0.000 0.242 379 G C 0.556 175.451 174.900 -0.008 0.000 1.266 379 G CA -0.152 44.947 45.100 -0.002 0.000 0.844 379 G HN 0.684 nan 8.290 nan 0.000 0.571 380 L N 0.109 121.334 121.223 0.003 0.000 4.884 380 L HA -0.186 4.154 4.340 0.000 0.000 0.430 380 L C 1.253 178.129 176.870 0.009 0.000 1.087 380 L CA 1.810 56.652 54.840 0.002 0.000 1.033 380 L CB -1.873 40.180 42.059 -0.010 0.000 2.030 380 L HN 2.255 nan 8.230 nan 0.000 0.762 381 G N 0.409 109.218 108.800 0.014 0.000 3.026 381 G HA2 -0.085 3.875 3.960 0.000 0.000 0.252 381 G HA3 -0.085 3.875 3.960 0.000 0.000 0.252 381 G C -0.234 174.675 174.900 0.015 0.000 1.070 381 G CA 0.220 45.333 45.100 0.021 0.000 1.183 381 G HN 0.457 nan 8.290 nan 0.000 0.571 382 Q N -1.265 118.542 119.800 0.011 0.000 2.565 382 Q HA 0.776 5.116 4.340 0.000 0.000 0.294 382 Q C -0.057 175.942 176.000 -0.002 0.000 1.005 382 Q CA -0.628 55.177 55.803 0.003 0.000 0.771 382 Q CB 2.578 31.313 28.738 -0.004 0.000 1.486 382 Q HN 1.141 nan 8.270 nan 0.000 0.422 383 G N 0.445 109.240 108.800 -0.008 0.000 2.696 383 G HA2 0.775 4.735 3.960 0.000 0.000 0.295 383 G HA3 0.775 4.735 3.960 0.000 0.000 0.295 383 G C -1.845 173.050 174.900 -0.009 0.000 1.398 383 G CA -0.394 44.696 45.100 -0.017 0.000 0.920 383 G HN 0.518 nan 8.290 nan 0.000 0.492 384 I N 0.201 120.767 120.570 -0.006 0.000 2.722 384 I HA 0.736 4.906 4.170 0.000 0.000 0.292 384 I C -1.089 175.044 176.117 0.026 0.000 1.267 384 I CA -0.858 60.451 61.300 0.015 0.000 1.036 384 I CB 2.050 40.038 38.000 -0.020 0.000 1.281 384 I HN 0.999 nan 8.210 nan 0.000 0.423 385 A N 4.073 126.934 122.820 0.069 0.000 2.594 385 A HA 0.884 5.204 4.320 0.000 0.000 0.295 385 A C -1.209 176.414 177.584 0.066 0.000 1.071 385 A CA -0.470 51.598 52.037 0.052 0.000 0.685 385 A CB 2.092 21.097 19.000 0.008 0.000 1.285 385 A HN 0.579 nan 8.150 nan 0.000 0.405 386 T N 0.310 114.870 114.554 0.010 0.000 2.906 386 T HA 0.634 4.984 4.350 0.000 0.000 0.295 386 T C -1.042 173.475 174.700 -0.305 0.000 1.061 386 T CA -0.546 61.436 62.100 -0.197 0.000 1.000 386 T CB 1.727 70.426 68.868 -0.281 0.000 1.103 386 T HN 0.824 nan 8.240 nan 0.000 0.486 387 V N 3.124 122.778 119.914 -0.433 0.000 2.357 387 V HA 0.471 4.591 4.120 0.000 0.000 0.281 387 V C -0.989 174.945 176.094 -0.267 0.000 1.015 387 V CA -0.819 61.353 62.300 -0.212 0.000 0.827 387 V CB -0.129 31.658 31.823 -0.060 0.000 1.018 387 V HN 0.755 nan 8.190 nan 0.000 0.432 388 F N 1.747 121.729 119.950 0.055 0.000 2.375 388 F HA 0.693 5.220 4.527 0.000 0.000 0.317 388 F C 0.587 176.377 175.800 -0.017 0.000 1.124 388 F CA -0.842 57.166 58.000 0.013 0.000 1.050 388 F CB 0.875 39.866 39.000 -0.015 0.000 1.314 388 F HN 0.445 nan 8.300 nan 0.000 0.511 389 E N 0.772 121.028 120.200 0.093 0.000 2.307 389 E HA 0.255 4.605 4.350 0.000 0.000 0.280 389 E C -1.283 175.223 176.600 -0.157 0.000 0.900 389 E CA -0.929 55.338 56.400 -0.223 0.000 0.790 389 E CB 1.157 30.567 29.700 -0.484 0.000 1.261 389 E HN 0.453 nan 8.360 nan 0.000 0.405 390 R N 2.549 122.946 120.500 -0.170 0.000 2.267 390 R HA 0.478 4.818 4.340 0.000 0.000 0.319 390 R C -0.428 175.798 176.300 -0.124 0.000 1.067 390 R CA -0.134 55.904 56.100 -0.103 0.000 0.936 390 R CB 0.992 31.252 30.300 -0.067 0.000 1.006 390 R HN 0.472 nan 8.270 nan 0.000 0.452 391 V N 0.000 119.866 119.914 -0.079 0.000 2.409 391 V HA 0.000 4.120 4.120 0.000 0.000 0.244 391 V CA 0.000 62.262 62.300 -0.064 0.000 1.235 391 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556