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 1wdl_1_D 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 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 L N 2.324 123.548 121.223 0.002 0.000 2.421 3 L HA 0.496 4.840 4.340 0.006 0.000 0.263 3 L C 0.674 177.546 176.870 0.003 0.000 1.122 3 L CA -0.649 54.192 54.840 0.002 0.000 0.804 3 L CB 0.692 42.751 42.059 0.001 0.000 1.150 3 L HN 0.667 nan 8.230 nan 0.000 0.457 4 N N 1.328 120.028 118.700 0.001 0.000 2.508 4 N HA 0.171 4.915 4.740 0.006 0.000 0.285 4 N C -1.829 173.683 175.510 0.003 0.000 1.144 4 N CA -1.379 51.672 53.050 0.001 0.000 0.978 4 N CB 1.577 40.062 38.487 -0.002 0.000 1.180 4 N HN 0.346 nan 8.380 nan 0.000 0.484 5 P HA -0.165 nan 4.420 nan 0.000 0.214 5 P C 0.399 177.704 177.300 0.009 0.000 1.169 5 P CA 1.399 64.504 63.100 0.009 0.000 0.908 5 P CB 0.262 31.968 31.700 0.010 0.000 0.791 6 R N 0.149 120.651 120.500 0.004 0.000 2.823 6 R HA 0.136 4.480 4.340 0.006 0.000 0.250 6 R C -0.270 176.023 176.300 -0.011 0.000 1.332 6 R CA 0.120 56.220 56.100 -0.000 0.000 1.259 6 R CB -1.426 28.872 30.300 -0.003 0.000 1.225 6 R HN 0.318 nan 8.270 nan 0.000 0.545 7 D N 0.563 120.959 120.400 -0.007 0.000 2.264 7 D HA 0.085 4.728 4.640 0.006 0.000 0.250 7 D C -0.059 176.233 176.300 -0.013 0.000 1.113 7 D CA -0.303 53.688 54.000 -0.015 0.000 0.871 7 D CB 2.231 43.024 40.800 -0.010 0.000 1.167 7 D HN -0.197 nan 8.370 nan 0.000 0.447 8 V N 3.205 123.101 119.914 -0.030 0.000 2.521 8 V HA 0.097 4.220 4.120 0.006 0.000 0.286 8 V C 0.520 176.616 176.094 0.003 0.000 1.034 8 V CA -0.178 62.106 62.300 -0.026 0.000 1.045 8 V CB 1.091 32.877 31.823 -0.061 0.000 0.974 8 V HN 0.209 nan 8.190 nan 0.000 0.480 9 V N 6.577 126.510 119.914 0.031 0.000 2.531 9 V HA 0.433 4.556 4.120 0.006 0.000 0.301 9 V C -0.288 175.857 176.094 0.085 0.000 1.034 9 V CA -0.619 61.715 62.300 0.055 0.000 0.865 9 V CB 1.862 33.713 31.823 0.046 0.000 0.995 9 V HN 0.657 nan 8.190 nan 0.000 0.424 10 I N 5.093 125.732 120.570 0.115 0.000 2.322 10 I HA 0.168 4.342 4.170 0.006 0.000 0.292 10 I C 1.087 177.263 176.117 0.099 0.000 1.060 10 I CA 0.645 62.023 61.300 0.131 0.000 1.309 10 I CB 1.411 39.514 38.000 0.172 0.000 1.415 10 I HN 0.423 nan 8.210 nan 0.000 0.492 11 V N 4.236 124.208 119.914 0.098 0.000 2.302 11 V HA -0.031 4.092 4.120 0.006 0.000 0.243 11 V C 0.658 176.801 176.094 0.082 0.000 1.036 11 V CA 1.473 63.821 62.300 0.080 0.000 1.020 11 V CB -0.384 31.485 31.823 0.076 0.000 0.657 11 V HN 0.797 nan 8.190 nan 0.000 0.453 12 D N -2.709 117.755 120.400 0.106 0.000 2.596 12 D HA 0.436 5.079 4.640 0.006 0.000 0.262 12 D C -1.787 174.631 176.300 0.198 0.000 1.210 12 D CA -0.538 53.532 54.000 0.117 0.000 0.873 12 D CB 2.488 43.332 40.800 0.074 0.000 1.408 12 D HN -0.055 nan 8.370 nan 0.000 0.441 13 F N 0.548 120.505 119.950 0.012 0.000 2.588 13 F HA 0.699 5.230 4.527 0.006 0.000 0.314 13 F C -1.016 174.789 175.800 0.009 0.000 1.134 13 F CA -0.301 57.703 58.000 0.006 0.000 0.961 13 F CB 2.072 41.057 39.000 -0.025 0.000 1.239 13 F HN 0.317 nan 8.300 nan 0.000 0.448 14 G N 5.979 114.287 108.800 -0.820 0.000 2.740 14 G HA2 0.608 4.572 3.960 0.006 0.000 0.296 14 G HA3 0.608 4.572 3.960 0.006 0.000 0.296 14 G C -2.014 172.450 174.900 -0.726 0.000 1.439 14 G CA -1.087 43.571 45.100 -0.736 0.000 1.066 14 G HN 0.942 nan 8.290 nan 0.000 0.527 15 R N -0.217 119.895 120.500 -0.648 0.000 2.919 15 R HA 0.847 5.191 4.340 0.006 0.000 0.260 15 R C -0.063 176.133 176.300 -0.173 0.000 1.067 15 R CA -0.698 55.203 56.100 -0.332 0.000 1.003 15 R CB 1.408 31.560 30.300 -0.246 0.000 1.192 15 R HN 0.546 nan 8.270 nan 0.000 0.488 16 T N -1.388 113.111 114.554 -0.090 0.000 2.902 16 T HA 0.449 4.803 4.350 0.006 0.000 0.280 16 T C -2.404 172.274 174.700 -0.036 0.000 0.992 16 T CA -2.189 59.893 62.100 -0.030 0.000 1.015 16 T CB 1.354 70.215 68.868 -0.011 0.000 1.044 16 T HN 0.382 nan 8.240 nan 0.000 0.520 17 P HA 0.175 nan 4.420 nan 0.000 0.271 17 P C -0.186 177.096 177.300 -0.030 0.000 1.226 17 P CA -0.307 62.760 63.100 -0.054 0.000 0.765 17 P CB 0.258 31.899 31.700 -0.098 0.000 0.835 18 M N 3.277 122.826 119.600 -0.084 0.000 2.350 18 M HA 0.233 4.716 4.480 0.006 0.000 0.338 18 M C 0.891 177.135 176.300 -0.094 0.000 1.559 18 M CA 0.446 55.702 55.300 -0.074 0.000 1.217 18 M CB -0.370 32.182 32.600 -0.079 0.000 1.808 18 M HN 0.356 nan 8.290 nan 0.000 0.458 19 G N 3.903 112.661 108.800 -0.071 0.000 2.432 19 G HA2 0.610 4.573 3.960 0.006 0.000 0.331 19 G HA3 0.610 4.573 3.960 0.006 0.000 0.331 19 G C -0.126 174.701 174.900 -0.121 0.000 1.170 19 G CA -0.855 44.147 45.100 -0.164 0.000 0.943 19 G HN 0.638 nan 8.290 nan 0.000 0.483 20 R N 0.611 121.041 120.500 -0.117 0.000 2.784 20 R HA 0.135 4.479 4.340 0.006 0.000 0.266 20 R C 0.946 177.183 176.300 -0.105 0.000 1.044 20 R CA -0.032 56.017 56.100 -0.084 0.000 1.151 20 R CB 0.640 30.911 30.300 -0.049 0.000 1.037 20 R HN 0.493 nan 8.270 nan 0.000 0.478 21 S N 0.976 116.621 115.700 -0.092 0.000 2.441 21 S HA -0.042 4.432 4.470 0.006 0.000 0.224 21 S C 1.163 175.740 174.600 -0.038 0.000 1.043 21 S CA 0.893 59.038 58.200 -0.092 0.000 0.948 21 S CB 0.289 63.431 63.200 -0.095 0.000 0.810 21 S HN 0.678 nan 8.310 nan 0.000 0.504 22 K N 1.547 121.931 120.400 -0.025 0.000 2.408 22 K HA 0.478 4.802 4.320 0.006 0.000 0.231 22 K C 0.856 177.450 176.600 -0.009 0.000 1.261 22 K CA 0.351 56.634 56.287 -0.007 0.000 1.193 22 K CB -1.768 30.730 32.500 -0.002 0.000 1.431 22 K HN 0.665 nan 8.250 nan 0.000 0.243 23 G N 0.084 108.880 108.800 -0.006 0.000 2.149 23 G HA2 -0.095 3.868 3.960 0.006 0.000 0.235 23 G HA3 -0.095 3.868 3.960 0.006 0.000 0.235 23 G C 0.782 175.664 174.900 -0.031 0.000 1.018 23 G CA 0.349 45.444 45.100 -0.009 0.000 0.728 23 G HN 1.410 nan 8.290 nan 0.000 0.508 24 G N -0.218 108.545 108.800 -0.061 0.000 2.525 24 G HA2 0.516 4.479 3.960 0.006 0.000 0.276 24 G HA3 0.516 4.479 3.960 0.006 0.000 0.276 24 G C 1.500 176.284 174.900 -0.193 0.000 1.388 24 G CA 0.267 45.291 45.100 -0.126 0.000 1.050 24 G HN 1.034 nan 8.290 nan 0.000 0.520 25 M N -1.499 117.840 119.600 -0.435 0.000 2.476 25 M HA 0.123 4.606 4.480 0.006 0.000 0.262 25 M C 1.134 177.116 176.300 -0.531 0.000 1.079 25 M CA 1.313 56.178 55.300 -0.726 0.000 1.104 25 M CB -0.101 31.441 32.600 -1.764 0.000 1.409 25 M HN 0.360 nan 8.290 nan 0.000 0.467 26 H N 1.234 120.171 119.070 -0.221 0.000 2.520 26 H HA 0.224 4.784 4.556 0.006 0.000 0.284 26 H C 1.751 177.073 175.328 -0.010 0.000 1.037 26 H CA 0.237 56.217 56.048 -0.113 0.000 1.168 26 H CB -0.144 29.475 29.762 -0.239 0.000 1.497 26 H HN 0.585 nan 8.280 nan 0.000 0.547 27 R N 0.979 121.516 120.500 0.062 0.000 2.249 27 R HA -0.086 4.257 4.340 0.006 0.000 0.230 27 R C -0.144 176.263 176.300 0.178 0.000 1.121 27 R CA 1.236 57.397 56.100 0.101 0.000 0.997 27 R CB 0.063 30.388 30.300 0.041 0.000 0.867 27 R HN 0.053 nan 8.270 nan 0.000 0.465 28 N N 0.248 119.001 118.700 0.089 0.000 2.291 28 N HA 0.093 4.837 4.740 0.006 0.000 0.244 28 N C -1.036 174.563 175.510 0.149 0.000 1.216 28 N CA 0.052 53.117 53.050 0.025 0.000 0.879 28 N CB 1.768 40.004 38.487 -0.418 0.000 1.167 28 N HN 0.060 nan 8.380 nan 0.000 0.515 29 T N 0.768 115.454 114.554 0.221 0.000 2.841 29 T HA 0.381 4.734 4.350 0.006 0.000 0.285 29 T C 0.408 175.177 174.700 0.115 0.000 0.991 29 T CA -0.603 61.617 62.100 0.200 0.000 0.966 29 T CB 1.970 70.989 68.868 0.252 0.000 0.962 29 T HN -0.040 nan 8.240 nan 0.000 0.438 30 R N 1.173 121.733 120.500 0.100 0.000 2.694 30 R HA 0.432 4.776 4.340 0.006 0.000 0.268 30 R C 1.577 177.908 176.300 0.051 0.000 1.061 30 R CA -0.171 55.956 56.100 0.045 0.000 1.133 30 R CB 0.296 30.624 30.300 0.047 0.000 1.020 30 R HN 0.772 nan 8.270 nan 0.000 0.475 31 A N 2.393 125.239 122.820 0.045 0.000 1.930 31 A HA -0.185 4.138 4.320 0.006 0.000 0.217 31 A C 1.748 179.385 177.584 0.088 0.000 1.175 31 A CA 1.443 53.550 52.037 0.116 0.000 0.627 31 A CB -0.318 18.768 19.000 0.144 0.000 0.815 31 A HN 0.875 nan 8.150 nan 0.000 0.443 32 E N 0.341 120.573 120.200 0.053 0.000 2.038 32 E HA -0.189 4.164 4.350 0.006 0.000 0.195 32 E C 1.550 178.145 176.600 -0.009 0.000 1.000 32 E CA 1.438 57.843 56.400 0.008 0.000 0.803 32 E CB -0.199 29.505 29.700 0.007 0.000 0.750 32 E HN 0.594 nan 8.360 nan 0.000 0.448 33 D N 0.470 120.881 120.400 0.019 0.000 2.117 33 D HA -0.193 4.451 4.640 0.006 0.000 0.197 33 D C 1.982 178.315 176.300 0.056 0.000 0.987 33 D CA 0.943 54.960 54.000 0.029 0.000 0.829 33 D CB -0.302 40.519 40.800 0.035 0.000 0.961 33 D HN 0.167 nan 8.370 nan 0.000 0.460 34 M N 0.829 120.466 119.600 0.061 0.000 2.108 34 M HA -0.190 4.294 4.480 0.006 0.000 0.261 34 M C 2.044 178.400 176.300 0.094 0.000 1.066 34 M CA 1.324 56.666 55.300 0.069 0.000 1.107 34 M CB 0.148 32.749 32.600 0.003 0.000 1.356 34 M HN -0.137 nan 8.290 nan 0.000 0.406 35 S N 0.406 116.144 115.700 0.064 0.000 2.357 35 S HA 0.004 4.477 4.470 0.006 0.000 0.221 35 S C 2.014 176.518 174.600 -0.160 0.000 1.031 35 S CA 1.073 59.272 58.200 -0.002 0.000 0.982 35 S CB -0.476 62.608 63.200 -0.193 0.000 0.853 35 S HN 0.664 nan 8.310 nan 0.000 0.458 36 A N 1.388 124.122 122.820 -0.143 0.000 1.917 36 A HA -0.236 4.087 4.320 0.006 0.000 0.219 36 A C 1.916 179.487 177.584 -0.021 0.000 1.182 36 A CA 2.317 54.284 52.037 -0.117 0.000 0.633 36 A CB -1.064 17.897 19.000 -0.064 0.000 0.819 36 A HN 0.612 nan 8.150 nan 0.000 0.448 37 H N -0.858 118.183 119.070 -0.048 0.000 2.353 37 H HA -0.064 4.496 4.556 0.006 0.000 0.300 37 H C 1.781 177.102 175.328 -0.011 0.000 1.090 37 H CA 1.724 57.762 56.048 -0.017 0.000 1.327 37 H CB -0.273 29.494 29.762 0.009 0.000 1.383 37 H HN 0.316 nan 8.280 nan 0.000 0.508 38 L N 0.368 121.582 121.223 -0.015 0.000 1.994 38 L HA -0.122 4.221 4.340 0.006 0.000 0.208 38 L C 2.238 179.071 176.870 -0.062 0.000 1.071 38 L CA 1.741 56.555 54.840 -0.044 0.000 0.745 38 L CB -0.772 41.341 42.059 0.089 0.000 0.892 38 L HN 0.433 nan 8.230 nan 0.000 0.431 39 I N -1.252 119.288 120.570 -0.049 0.000 2.208 39 I HA -0.326 3.847 4.170 0.006 0.000 0.245 39 I C 2.687 178.763 176.117 -0.069 0.000 1.097 39 I CA 1.538 62.808 61.300 -0.050 0.000 1.363 39 I CB -0.654 37.259 38.000 -0.146 0.000 1.051 39 I HN 0.392 nan 8.210 nan 0.000 0.413 40 S N 0.990 116.629 115.700 -0.102 0.000 2.348 40 S HA -0.239 4.234 4.470 0.006 0.000 0.221 40 S C 2.461 176.988 174.600 -0.122 0.000 1.033 40 S CA 2.174 60.316 58.200 -0.097 0.000 1.010 40 S CB -0.267 62.883 63.200 -0.084 0.000 0.891 40 S HN 0.426 nan 8.310 nan 0.000 0.442 41 K N 0.835 121.107 120.400 -0.213 0.000 2.057 41 K HA 0.064 4.388 4.320 0.006 0.000 0.207 41 K C 2.218 178.752 176.600 -0.111 0.000 1.049 41 K CA 1.679 57.846 56.287 -0.200 0.000 0.931 41 K CB -1.549 30.762 32.500 -0.315 0.000 0.714 41 K HN 0.401 nan 8.250 nan 0.000 0.440 42 V N 1.237 121.097 119.914 -0.090 0.000 2.407 42 V HA -0.191 3.933 4.120 0.006 0.000 0.248 42 V C 2.527 178.607 176.094 -0.024 0.000 1.055 42 V CA 1.663 63.933 62.300 -0.049 0.000 1.049 42 V CB -0.430 31.380 31.823 -0.022 0.000 0.662 42 V HN 0.505 nan 8.190 nan 0.000 0.455 43 L N -0.453 120.756 121.223 -0.023 0.000 2.275 43 L HA -0.144 4.200 4.340 0.006 0.000 0.215 43 L C 2.509 179.370 176.870 -0.015 0.000 1.119 43 L CA 1.257 56.091 54.840 -0.010 0.000 0.790 43 L CB -0.497 41.554 42.059 -0.013 0.000 0.919 43 L HN 0.411 nan 8.230 nan 0.000 0.443 44 E N 0.074 120.257 120.200 -0.029 0.000 2.028 44 E HA -0.180 4.174 4.350 0.006 0.000 0.191 44 E C 2.266 178.856 176.600 -0.016 0.000 0.988 44 E CA 0.816 57.201 56.400 -0.025 0.000 0.799 44 E CB -0.013 29.666 29.700 -0.035 0.000 0.755 44 E HN 0.405 nan 8.360 nan 0.000 0.447 45 R N 0.751 121.240 120.500 -0.019 0.000 2.200 45 R HA -0.045 4.299 4.340 0.006 0.000 0.234 45 R C 0.273 176.572 176.300 -0.001 0.000 1.127 45 R CA 0.672 56.766 56.100 -0.010 0.000 0.989 45 R CB -0.112 30.180 30.300 -0.012 0.000 0.869 45 R HN 0.108 nan 8.270 nan 0.000 0.459 46 N N 0.553 119.255 118.700 0.002 0.000 3.044 46 N HA 0.030 4.774 4.740 0.006 0.000 0.254 46 N C 0.104 175.619 175.510 0.007 0.000 1.253 46 N CA 0.015 53.071 53.050 0.010 0.000 0.944 46 N CB 1.655 40.154 38.487 0.020 0.000 1.217 46 N HN 0.099 nan 8.380 nan 0.000 0.498 47 S N -0.134 115.569 115.700 0.004 0.000 2.603 47 S HA 0.008 4.482 4.470 0.006 0.000 0.229 47 S C 1.250 175.853 174.600 0.005 0.000 0.972 47 S CA 0.597 58.798 58.200 0.002 0.000 0.935 47 S CB 0.124 63.325 63.200 0.000 0.000 0.769 47 S HN 0.307 nan 8.310 nan 0.000 0.536 48 K N 1.227 121.632 120.400 0.009 0.000 2.374 48 K HA 0.165 4.488 4.320 0.006 0.000 0.196 48 K C -0.048 176.560 176.600 0.014 0.000 1.023 48 K CA 0.176 56.469 56.287 0.011 0.000 1.103 48 K CB 0.716 33.224 32.500 0.013 0.000 0.848 48 K HN 0.475 nan 8.250 nan 0.000 0.528 49 V N 0.209 120.132 119.914 0.016 0.000 2.294 49 V HA 0.210 4.334 4.120 0.006 0.000 0.272 49 V C -0.655 175.446 176.094 0.011 0.000 1.027 49 V CA -1.267 61.044 62.300 0.019 0.000 0.823 49 V CB 0.718 32.559 31.823 0.030 0.000 1.030 49 V HN 0.001 nan 8.190 nan 0.000 0.457 50 D N 6.690 127.094 120.400 0.007 0.000 2.412 50 D HA 0.203 4.847 4.640 0.006 0.000 0.257 50 D C -1.317 174.980 176.300 -0.005 0.000 1.217 50 D CA -1.273 52.727 54.000 -0.001 0.000 0.897 50 D CB 1.668 42.466 40.800 -0.002 0.000 1.132 50 D HN 0.344 nan 8.370 nan 0.000 0.493 51 P HA -0.083 nan 4.420 nan 0.000 0.218 51 P C 1.271 178.558 177.300 -0.022 0.000 1.146 51 P CA 1.114 64.206 63.100 -0.014 0.000 0.813 51 P CB 0.168 31.860 31.700 -0.015 0.000 0.778 52 G N -0.254 108.534 108.800 -0.021 0.000 2.471 52 G HA2 -0.210 3.754 3.960 0.006 0.000 0.219 52 G HA3 -0.210 3.754 3.960 0.006 0.000 0.219 52 G C 1.310 176.192 174.900 -0.031 0.000 1.125 52 G CA 0.325 45.410 45.100 -0.025 0.000 0.775 52 G HN 0.314 nan 8.290 nan 0.000 0.548 53 E N -0.063 120.121 120.200 -0.027 0.000 2.358 53 E HA 0.037 4.390 4.350 0.006 0.000 0.195 53 E C 0.417 176.977 176.600 -0.067 0.000 1.010 53 E CA -0.295 56.086 56.400 -0.031 0.000 0.856 53 E CB 0.283 29.978 29.700 -0.008 0.000 0.795 53 E HN 0.189 nan 8.360 nan 0.000 0.504 54 V N 3.273 123.139 119.914 -0.080 0.000 2.416 54 V HA -0.094 4.029 4.120 0.006 0.000 0.267 54 V C 1.538 177.481 176.094 -0.252 0.000 1.007 54 V CA 0.615 62.823 62.300 -0.153 0.000 1.102 54 V CB 0.197 31.958 31.823 -0.102 0.000 1.035 54 V HN 0.201 nan 8.190 nan 0.000 0.473 55 E N 2.468 122.414 120.200 -0.424 0.000 2.153 55 E HA -0.104 4.249 4.350 0.006 0.000 0.194 55 E C 0.460 176.768 176.600 -0.487 0.000 0.988 55 E CA 1.082 57.219 56.400 -0.439 0.000 0.811 55 E CB 0.375 29.790 29.700 -0.475 0.000 0.746 55 E HN 0.922 nan 8.360 nan 0.000 0.466 56 D N -2.219 117.746 120.400 -0.725 0.000 2.685 56 D HA 0.111 4.755 4.640 0.006 0.000 0.236 56 D C -1.748 174.456 176.300 -0.160 0.000 1.233 56 D CA -0.443 53.343 54.000 -0.356 0.000 0.760 56 D CB 1.626 42.323 40.800 -0.172 0.000 1.410 56 D HN -0.274 nan 8.370 nan 0.000 0.439 57 V N 3.451 123.377 119.914 0.019 0.000 2.313 57 V HA 0.446 4.569 4.120 0.006 0.000 0.278 57 V C 0.056 176.288 176.094 0.229 0.000 1.017 57 V CA -0.541 61.837 62.300 0.130 0.000 0.823 57 V CB 1.027 32.881 31.823 0.053 0.000 1.010 57 V HN 0.475 nan 8.190 nan 0.000 0.443 58 I N 4.997 125.761 120.570 0.323 0.000 2.291 58 I HA 0.295 4.469 4.170 0.006 0.000 0.290 58 I C -0.295 176.044 176.117 0.370 0.000 1.050 58 I CA -0.069 61.410 61.300 0.299 0.000 1.245 58 I CB 0.696 38.845 38.000 0.250 0.000 1.405 58 I HN 0.567 nan 8.210 nan 0.000 0.478 59 W N 5.706 127.047 121.300 0.067 0.000 2.520 59 W HA 0.590 5.254 4.660 0.006 0.000 0.323 59 W C -0.049 176.495 176.519 0.042 0.000 1.062 59 W CA -0.819 56.558 57.345 0.054 0.000 1.215 59 W CB 2.335 31.823 29.460 0.047 0.000 1.340 59 W HN 0.476 nan 8.180 nan 0.000 0.516 60 G N 2.439 111.091 108.800 -0.247 0.000 2.348 60 G HA2 0.536 4.500 3.960 0.006 0.000 0.312 60 G HA3 0.536 4.500 3.960 0.006 0.000 0.312 60 G C -1.557 173.282 174.900 -0.101 0.000 1.126 60 G CA -0.148 44.864 45.100 -0.147 0.000 0.865 60 G HN 0.565 nan 8.290 nan 0.000 0.474 61 C N 2.157 121.462 119.300 0.009 0.000 3.181 61 C HA 0.507 4.970 4.460 0.006 0.000 0.362 61 C C 0.931 175.951 174.990 0.051 0.000 1.125 61 C CA -0.405 58.647 59.018 0.057 0.000 1.265 61 C CB 1.055 28.877 27.740 0.136 0.000 1.632 61 C HN 0.579 nan 8.230 nan 0.000 0.525 62 V N 2.316 122.274 119.914 0.073 0.000 2.607 62 V HA 0.219 4.342 4.120 0.006 0.000 0.228 62 V C 1.302 177.435 176.094 0.064 0.000 1.106 62 V CA 0.600 62.935 62.300 0.059 0.000 1.141 62 V CB -0.560 31.315 31.823 0.086 0.000 0.808 62 V HN 0.837 nan 8.190 nan 0.000 0.501 63 N N 2.233 121.000 118.700 0.112 0.000 2.744 63 N HA 0.006 4.750 4.740 0.006 0.000 0.290 63 N C -0.051 175.511 175.510 0.087 0.000 1.206 63 N CA 0.208 53.322 53.050 0.106 0.000 1.119 63 N CB -0.116 38.469 38.487 0.164 0.000 1.449 63 N HN 0.538 nan 8.380 nan 0.000 0.514 64 Q N 1.245 121.068 119.800 0.040 0.000 2.815 64 Q HA 0.078 4.422 4.340 0.006 0.000 0.235 64 Q C -0.152 175.834 176.000 -0.024 0.000 1.354 64 Q CA 0.196 56.007 55.803 0.013 0.000 0.953 64 Q CB 0.373 29.096 28.738 -0.026 0.000 1.613 64 Q HN 0.320 nan 8.270 nan 0.000 0.572 65 T N -0.187 114.391 114.554 0.040 0.000 2.821 65 T HA 0.488 4.841 4.350 0.006 0.000 0.306 65 T C 0.053 174.822 174.700 0.115 0.000 1.313 65 T CA -0.434 61.700 62.100 0.057 0.000 1.012 65 T CB 0.710 69.634 68.868 0.094 0.000 1.298 65 T HN 0.588 nan 8.240 nan 0.000 0.502 66 L N 0.444 121.752 121.223 0.141 0.000 6.079 66 L HA -0.320 4.024 4.340 0.006 0.000 0.053 66 L C 1.990 178.929 176.870 0.115 0.000 2.483 66 L CA 1.646 56.557 54.840 0.118 0.000 1.581 66 L CB -1.338 40.758 42.059 0.062 0.000 2.843 66 L HN 0.831 nan 8.230 nan 0.000 1.020 67 E N -0.458 119.783 120.200 0.069 0.000 2.077 67 E HA -0.224 4.130 4.350 0.006 0.000 0.193 67 E C 1.719 178.377 176.600 0.096 0.000 0.989 67 E CA 1.853 58.293 56.400 0.066 0.000 0.800 67 E CB -0.108 29.614 29.700 0.036 0.000 0.746 67 E HN 0.476 nan 8.360 nan 0.000 0.452 68 Q N 0.064 119.926 119.800 0.103 0.000 2.320 68 Q HA 0.126 4.470 4.340 0.006 0.000 0.201 68 Q C 0.466 176.524 176.000 0.098 0.000 0.910 68 Q CA -0.191 55.679 55.803 0.112 0.000 0.946 68 Q CB 1.033 29.841 28.738 0.116 0.000 1.062 68 Q HN 0.067 nan 8.270 nan 0.000 0.503 69 G N -0.892 107.972 108.800 0.107 0.000 2.502 69 G HA2 0.250 4.214 3.960 0.006 0.000 0.305 69 G HA3 0.250 4.214 3.960 0.006 0.000 0.305 69 G C -1.115 173.875 174.900 0.150 0.000 1.190 69 G CA -0.577 44.534 45.100 0.018 0.000 0.933 69 G HN 0.503 nan 8.290 nan 0.000 0.503 70 W N -0.877 120.441 121.300 0.030 0.000 4.926 70 W HA -0.188 4.475 4.660 0.006 0.000 0.401 70 W C 0.770 177.301 176.519 0.019 0.000 1.555 70 W CA 0.232 57.589 57.345 0.019 0.000 0.877 70 W CB -1.814 27.651 29.460 0.008 0.000 2.743 70 W HN 1.040 nan 8.180 nan 0.000 1.328 71 N N 0.573 119.353 118.700 0.134 0.000 2.608 71 N HA -0.249 4.495 4.740 0.006 0.000 0.273 71 N C 0.709 176.287 175.510 0.114 0.000 1.133 71 N CA 1.138 54.257 53.050 0.116 0.000 0.726 71 N CB -0.761 37.795 38.487 0.115 0.000 0.890 71 N HN 0.647 nan 8.380 nan 0.000 0.548 72 I N 0.652 121.292 120.570 0.116 0.000 2.657 72 I HA -0.234 3.940 4.170 0.006 0.000 0.261 72 I C 1.914 178.035 176.117 0.007 0.000 1.212 72 I CA 1.573 62.925 61.300 0.085 0.000 1.453 72 I CB -0.244 37.835 38.000 0.133 0.000 1.092 72 I HN 0.651 nan 8.210 nan 0.000 0.452 73 A N 1.092 123.950 122.820 0.063 0.000 1.883 73 A HA -0.289 4.035 4.320 0.006 0.000 0.217 73 A C 2.323 179.867 177.584 -0.067 0.000 1.186 73 A CA 2.054 54.101 52.037 0.015 0.000 0.624 73 A CB -0.562 18.526 19.000 0.147 0.000 0.822 73 A HN 0.475 nan 8.150 nan 0.000 0.444 74 R N -0.906 119.584 120.500 -0.018 0.000 2.093 74 R HA 0.041 4.385 4.340 0.006 0.000 0.224 74 R C 2.016 178.278 176.300 -0.064 0.000 1.101 74 R CA 1.611 57.688 56.100 -0.038 0.000 0.979 74 R CB -0.465 29.829 30.300 -0.010 0.000 0.877 74 R HN 0.419 nan 8.270 nan 0.000 0.441 75 M N -0.002 119.574 119.600 -0.040 0.000 2.149 75 M HA -0.032 4.451 4.480 0.006 0.000 0.261 75 M C 2.102 178.353 176.300 -0.082 0.000 1.064 75 M CA 1.958 57.232 55.300 -0.042 0.000 1.102 75 M CB -1.115 31.488 32.600 0.005 0.000 1.369 75 M HN 0.320 nan 8.290 nan 0.000 0.408 76 A N -1.119 121.617 122.820 -0.141 0.000 2.072 76 A HA -0.002 4.322 4.320 0.006 0.000 0.216 76 A C 2.409 179.868 177.584 -0.208 0.000 1.156 76 A CA 1.469 53.381 52.037 -0.207 0.000 0.701 76 A CB -0.509 18.262 19.000 -0.383 0.000 0.816 76 A HN 0.467 nan 8.150 nan 0.000 0.458 77 S N -0.399 115.189 115.700 -0.187 0.000 2.414 77 S HA 0.011 4.484 4.470 0.006 0.000 0.227 77 S C 1.816 176.369 174.600 -0.077 0.000 1.022 77 S CA 0.870 58.986 58.200 -0.140 0.000 0.958 77 S CB -0.422 62.712 63.200 -0.111 0.000 0.797 77 S HN 0.498 nan 8.310 nan 0.000 0.493 78 L N 0.696 121.872 121.223 -0.077 0.000 2.201 78 L HA 0.098 4.442 4.340 0.006 0.000 0.212 78 L C 1.992 178.859 176.870 -0.005 0.000 1.105 78 L CA 0.881 55.688 54.840 -0.056 0.000 0.775 78 L CB -0.299 41.686 42.059 -0.123 0.000 0.913 78 L HN 0.394 nan 8.230 nan 0.000 0.440 79 M N -1.237 118.346 119.600 -0.028 0.000 2.505 79 M HA 0.092 4.576 4.480 0.006 0.000 0.230 79 M C 0.096 176.392 176.300 -0.007 0.000 1.153 79 M CA 0.200 55.495 55.300 -0.008 0.000 0.997 79 M CB -0.091 32.499 32.600 -0.016 0.000 1.606 79 M HN 0.048 nan 8.290 nan 0.000 0.481 80 T N 0.014 114.558 114.554 -0.017 0.000 2.937 80 T HA 0.149 4.503 4.350 0.006 0.000 0.283 80 T C 1.194 175.891 174.700 -0.004 0.000 1.012 80 T CA -0.761 61.325 62.100 -0.023 0.000 0.997 80 T CB 1.392 70.226 68.868 -0.057 0.000 1.136 80 T HN 0.290 nan 8.240 nan 0.000 0.551 81 Q N 0.362 120.154 119.800 -0.012 0.000 2.500 81 Q HA -0.016 4.327 4.340 0.006 0.000 0.213 81 Q C 0.433 176.428 176.000 -0.010 0.000 0.974 81 Q CA 0.585 56.381 55.803 -0.011 0.000 0.918 81 Q CB -0.381 28.347 28.738 -0.016 0.000 0.980 81 Q HN 0.467 nan 8.270 nan 0.000 0.505 82 I N 3.820 124.385 120.570 -0.008 0.000 2.668 82 I HA 0.089 4.263 4.170 0.006 0.000 0.285 82 I C -1.954 174.179 176.117 0.026 0.000 1.168 82 I CA -1.965 59.332 61.300 -0.005 0.000 1.424 82 I CB -0.314 37.676 38.000 -0.018 0.000 1.377 82 I HN -0.050 nan 8.210 nan 0.000 0.560 83 P HA 0.053 nan 4.420 nan 0.000 0.271 83 P C 0.697 178.072 177.300 0.125 0.000 1.233 83 P CA 0.031 63.142 63.100 0.020 0.000 0.789 83 P CB 0.332 32.023 31.700 -0.015 0.000 0.951 84 H N -0.776 118.277 119.070 -0.029 0.000 2.546 84 H HA -0.058 4.502 4.556 0.006 0.000 0.277 84 H C 1.422 176.734 175.328 -0.026 0.000 1.004 84 H CA 1.093 57.125 56.048 -0.027 0.000 1.231 84 H CB -0.121 29.628 29.762 -0.022 0.000 1.382 84 H HN 0.502 nan 8.280 nan 0.000 0.580 85 T N -1.897 112.710 114.554 0.089 0.000 3.118 85 T HA 0.028 4.382 4.350 0.006 0.000 0.260 85 T C 1.061 175.764 174.700 0.006 0.000 1.139 85 T CA -0.132 61.988 62.100 0.034 0.000 1.085 85 T CB 0.138 69.012 68.868 0.010 0.000 0.934 85 T HN -0.030 nan 8.240 nan 0.000 0.518 86 S N 1.033 116.734 115.700 0.002 0.000 2.669 86 S HA 0.774 5.247 4.470 0.006 0.000 0.270 86 S C 0.262 174.845 174.600 -0.030 0.000 1.225 86 S CA -0.613 57.566 58.200 -0.035 0.000 0.991 86 S CB 1.215 64.385 63.200 -0.049 0.000 0.987 86 S HN 0.746 nan 8.310 nan 0.000 0.552 87 A N 0.101 122.893 122.820 -0.048 0.000 2.344 87 A HA 0.959 5.283 4.320 0.006 0.000 0.307 87 A C -0.741 176.836 177.584 -0.011 0.000 1.151 87 A CA -0.666 51.358 52.037 -0.022 0.000 0.842 87 A CB 1.195 20.189 19.000 -0.011 0.000 1.350 87 A HN 1.245 nan 8.150 nan 0.000 0.459 88 A N 0.106 122.938 122.820 0.019 0.000 2.577 88 A HA 0.664 4.987 4.320 0.006 0.000 0.297 88 A C -1.118 176.511 177.584 0.075 0.000 1.060 88 A CA -0.231 51.835 52.037 0.048 0.000 0.697 88 A CB 1.120 20.132 19.000 0.020 0.000 1.281 88 A HN 1.439 nan 8.150 nan 0.000 0.402 89 Q N 0.303 120.171 119.800 0.113 0.000 2.379 89 Q HA 0.757 5.101 4.340 0.006 0.000 0.278 89 Q C -1.344 174.743 176.000 0.144 0.000 1.068 89 Q CA -0.761 55.110 55.803 0.112 0.000 0.816 89 Q CB 1.995 30.795 28.738 0.103 0.000 1.387 89 Q HN 0.441 nan 8.270 nan 0.000 0.413 90 T N 1.730 116.358 114.554 0.123 0.000 2.749 90 T HA 0.436 4.789 4.350 0.006 0.000 0.287 90 T C -0.490 174.261 174.700 0.085 0.000 0.970 90 T CA -0.496 61.686 62.100 0.137 0.000 0.980 90 T CB 1.090 70.035 68.868 0.127 0.000 0.924 90 T HN 0.426 nan 8.240 nan 0.000 0.456 91 V N 3.325 123.283 119.914 0.073 0.000 2.370 91 V HA 0.541 4.665 4.120 0.006 0.000 0.283 91 V C 0.279 176.377 176.094 0.007 0.000 1.023 91 V CA -0.628 61.691 62.300 0.032 0.000 0.857 91 V CB 1.518 33.356 31.823 0.024 0.000 0.985 91 V HN 0.899 nan 8.190 nan 0.000 0.443 92 S N 5.121 120.820 115.700 -0.002 0.000 2.449 92 S HA 0.668 5.142 4.470 0.006 0.000 0.310 92 S C -0.033 174.549 174.600 -0.030 0.000 1.096 92 S CA -0.668 57.522 58.200 -0.016 0.000 1.095 92 S CB 0.642 63.833 63.200 -0.015 0.000 1.007 92 S HN 0.791 nan 8.310 nan 0.000 0.474 93 R N 4.902 125.377 120.500 -0.041 0.000 2.579 93 R HA 0.347 4.690 4.340 0.006 0.000 0.386 93 R C 0.384 176.646 176.300 -0.063 0.000 1.065 93 R CA 0.008 56.078 56.100 -0.049 0.000 1.143 93 R CB -0.633 29.638 30.300 -0.047 0.000 1.357 93 R HN 0.932 nan 8.270 nan 0.000 0.644 94 L N -1.624 119.551 121.223 -0.080 0.000 5.154 94 L HA -0.569 3.775 4.340 0.006 0.000 0.053 94 L C 1.427 178.234 176.870 -0.104 0.000 3.137 94 L CA 1.983 56.740 54.840 -0.139 0.000 1.466 94 L CB -1.560 40.397 42.059 -0.170 0.000 2.980 94 L HN 0.392 nan 8.230 nan 0.000 0.938 95 C N -0.148 119.101 119.300 -0.085 0.000 2.453 95 C HA -0.011 4.452 4.460 0.006 0.000 0.277 95 C C 2.235 177.256 174.990 0.051 0.000 1.262 95 C CA 0.699 59.754 59.018 0.062 0.000 1.718 95 C CB -1.625 26.160 27.740 0.076 0.000 2.031 95 C HN 0.859 nan 8.230 nan 0.000 0.480 96 G N 0.442 109.234 108.800 -0.013 0.000 3.155 96 G HA2 0.102 4.066 3.960 0.006 0.000 0.213 96 G HA3 0.102 4.066 3.960 0.006 0.000 0.213 96 G C 1.361 176.217 174.900 -0.074 0.000 1.196 96 G CA 0.557 45.630 45.100 -0.045 0.000 0.846 96 G HN 0.519 nan 8.290 nan 0.000 0.516 97 S N 0.913 116.579 115.700 -0.057 0.000 2.365 97 S HA -0.188 4.285 4.470 0.006 0.000 0.221 97 S C 2.728 177.263 174.600 -0.109 0.000 1.037 97 S CA 1.651 59.808 58.200 -0.072 0.000 1.060 97 S CB -0.351 62.816 63.200 -0.054 0.000 0.974 97 S HN 0.433 nan 8.310 nan 0.000 0.427 98 S N 1.055 116.677 115.700 -0.130 0.000 2.374 98 S HA -0.132 4.342 4.470 0.006 0.000 0.227 98 S C 1.871 176.379 174.600 -0.153 0.000 1.037 98 S CA 1.518 59.613 58.200 -0.176 0.000 1.024 98 S CB -0.361 62.729 63.200 -0.183 0.000 0.861 98 S HN 0.438 nan 8.310 nan 0.000 0.456 99 M N 0.865 120.368 119.600 -0.162 0.000 2.132 99 M HA -0.089 4.395 4.480 0.006 0.000 0.263 99 M C 2.056 178.103 176.300 -0.423 0.000 1.065 99 M CA 1.206 56.358 55.300 -0.248 0.000 1.122 99 M CB -0.208 32.245 32.600 -0.245 0.000 1.365 99 M HN 0.179 nan 8.290 nan 0.000 0.411 100 S N 0.791 116.297 115.700 -0.323 0.000 2.400 100 S HA -0.130 4.343 4.470 0.006 0.000 0.232 100 S C 1.951 176.476 174.600 -0.125 0.000 1.025 100 S CA 1.237 59.286 58.200 -0.253 0.000 0.993 100 S CB -0.490 62.640 63.200 -0.116 0.000 0.808 100 S HN 0.666 nan 8.310 nan 0.000 0.478 101 A N 1.428 124.190 122.820 -0.097 0.000 1.877 101 A HA -0.083 4.240 4.320 0.006 0.000 0.216 101 A C 2.113 179.697 177.584 0.000 0.000 1.186 101 A CA 1.528 53.552 52.037 -0.021 0.000 0.620 101 A CB -0.783 18.201 19.000 -0.028 0.000 0.822 101 A HN 0.438 nan 8.150 nan 0.000 0.443 102 L N -0.338 120.869 121.223 -0.028 0.000 2.079 102 L HA -0.206 4.138 4.340 0.006 0.000 0.210 102 L C 2.263 179.183 176.870 0.084 0.000 1.081 102 L CA 2.428 57.288 54.840 0.034 0.000 0.752 102 L CB -0.876 41.217 42.059 0.056 0.000 0.896 102 L HN 0.600 nan 8.230 nan 0.000 0.433 103 H N -1.761 117.271 119.070 -0.064 0.000 2.326 103 H HA -0.127 4.433 4.556 0.006 0.000 0.301 103 H C 1.955 177.224 175.328 -0.099 0.000 1.081 103 H CA 1.323 57.318 56.048 -0.088 0.000 1.334 103 H CB -0.113 29.606 29.762 -0.072 0.000 1.385 103 H HN 0.368 nan 8.280 nan 0.000 0.504 104 T N 0.835 115.426 114.554 0.061 0.000 2.635 104 T HA -0.234 4.119 4.350 0.006 0.000 0.267 104 T C 2.344 176.970 174.700 -0.124 0.000 1.040 104 T CA 1.249 63.346 62.100 -0.006 0.000 1.156 104 T CB -0.472 68.412 68.868 0.028 0.000 0.863 104 T HN 0.459 nan 8.240 nan 0.000 0.430 105 A N 1.453 124.155 122.820 -0.195 0.000 1.902 105 A HA 0.164 4.488 4.320 0.006 0.000 0.217 105 A C 2.682 179.946 177.584 -0.533 0.000 1.181 105 A CA 1.919 53.588 52.037 -0.613 0.000 0.623 105 A CB -1.233 17.496 19.000 -0.452 0.000 0.818 105 A HN 0.519 nan 8.150 nan 0.000 0.443 106 A N -0.545 122.124 122.820 -0.251 0.000 1.859 106 A HA -0.299 4.024 4.320 0.006 0.000 0.217 106 A C 2.130 179.606 177.584 -0.180 0.000 1.198 106 A CA 1.996 53.923 52.037 -0.183 0.000 0.629 106 A CB -0.802 18.126 19.000 -0.120 0.000 0.830 106 A HN 0.637 nan 8.150 nan 0.000 0.446 107 Q N -0.824 118.885 119.800 -0.151 0.000 2.124 107 Q HA -0.086 4.258 4.340 0.006 0.000 0.202 107 Q C 2.406 178.337 176.000 -0.115 0.000 0.977 107 Q CA 1.387 57.121 55.803 -0.115 0.000 0.850 107 Q CB -0.419 28.270 28.738 -0.082 0.000 0.901 107 Q HN 0.713 nan 8.270 nan 0.000 0.429 108 A N 0.978 123.692 122.820 -0.177 0.000 1.858 108 A HA -0.204 4.119 4.320 0.006 0.000 0.216 108 A C 2.046 179.566 177.584 -0.106 0.000 1.190 108 A CA 1.361 53.314 52.037 -0.140 0.000 0.617 108 A CB -0.758 18.092 19.000 -0.249 0.000 0.827 108 A HN 0.326 nan 8.150 nan 0.000 0.443 109 I N -0.553 119.893 120.570 -0.207 0.000 2.151 109 I HA -0.374 3.800 4.170 0.006 0.000 0.243 109 I C 2.760 178.856 176.117 -0.036 0.000 1.080 109 I CA 2.017 63.269 61.300 -0.080 0.000 1.339 109 I CB -0.461 37.475 38.000 -0.106 0.000 1.039 109 I HN 0.367 nan 8.210 nan 0.000 0.409 110 M N 0.156 119.719 119.600 -0.062 0.000 2.149 110 M HA -0.169 4.315 4.480 0.006 0.000 0.261 110 M C 2.131 178.417 176.300 -0.023 0.000 1.064 110 M CA 2.250 57.524 55.300 -0.042 0.000 1.102 110 M CB -0.820 31.745 32.600 -0.058 0.000 1.369 110 M HN 0.413 nan 8.290 nan 0.000 0.408 111 T N -2.744 111.798 114.554 -0.021 0.000 3.129 111 T HA 0.336 4.689 4.350 0.006 0.000 0.251 111 T C 1.258 175.967 174.700 0.014 0.000 1.117 111 T CA 0.362 62.459 62.100 -0.005 0.000 1.034 111 T CB -0.258 68.606 68.868 -0.005 0.000 0.968 111 T HN 0.643 nan 8.240 nan 0.000 0.526 112 G N 1.999 110.813 108.800 0.023 0.000 2.198 112 G HA2 -0.222 3.741 3.960 0.006 0.000 0.257 112 G HA3 -0.222 3.741 3.960 0.006 0.000 0.257 112 G C 0.006 174.943 174.900 0.062 0.000 1.042 112 G CA -0.176 44.949 45.100 0.041 0.000 0.791 112 G HN 0.563 nan 8.290 nan 0.000 0.502 113 N N 0.998 119.750 118.700 0.086 0.000 2.806 113 N HA 0.525 5.269 4.740 0.006 0.000 0.315 113 N C 0.613 176.263 175.510 0.235 0.000 1.738 113 N CA 0.905 54.029 53.050 0.124 0.000 0.993 113 N CB 0.816 39.368 38.487 0.109 0.000 1.324 113 N HN 1.511 nan 8.380 nan 0.000 0.493 114 G N 0.011 108.941 108.800 0.217 0.000 2.375 114 G HA2 -0.104 3.859 3.960 0.006 0.000 0.663 114 G HA3 -0.104 3.859 3.960 0.006 0.000 0.663 114 G C -0.623 174.460 174.900 0.306 0.000 1.391 114 G CA -0.594 44.690 45.100 0.306 0.000 0.949 114 G HN 0.136 nan 8.290 nan 0.000 0.646 115 D N -1.354 119.189 120.400 0.237 0.000 2.504 115 D HA 0.198 4.842 4.640 0.006 0.000 0.276 115 D C 0.676 177.117 176.300 0.236 0.000 1.073 115 D CA 0.921 55.035 54.000 0.189 0.000 0.905 115 D CB 1.487 42.346 40.800 0.100 0.000 1.350 115 D HN 0.351 nan 8.370 nan 0.000 0.496 116 V N 1.902 121.933 119.914 0.195 0.000 2.540 116 V HA 0.440 4.563 4.120 0.006 0.000 0.302 116 V C -0.871 175.306 176.094 0.138 0.000 1.035 116 V CA -0.611 61.798 62.300 0.182 0.000 0.873 116 V CB 1.781 33.644 31.823 0.066 0.000 0.992 116 V HN -0.119 nan 8.190 nan 0.000 0.428 117 F N 2.500 122.485 119.950 0.059 0.000 2.620 117 F HA 0.756 5.287 4.527 0.006 0.000 0.320 117 F C -0.157 175.698 175.800 0.092 0.000 1.069 117 F CA -1.001 57.042 58.000 0.073 0.000 0.953 117 F CB 2.417 41.463 39.000 0.077 0.000 1.322 117 F HN 0.144 nan 8.300 nan 0.000 0.479 118 V N 3.274 123.358 119.914 0.283 0.000 2.380 118 V HA 0.402 4.526 4.120 0.006 0.000 0.272 118 V C -0.570 175.729 176.094 0.342 0.000 1.011 118 V CA -0.752 61.699 62.300 0.252 0.000 0.826 118 V CB 1.027 32.947 31.823 0.161 0.000 1.040 118 V HN 0.622 nan 8.190 nan 0.000 0.441 119 V N 1.842 121.948 119.914 0.321 0.000 3.109 119 V HA 1.145 5.268 4.120 0.006 0.000 0.317 119 V C 0.509 176.726 176.094 0.206 0.000 1.074 119 V CA 0.289 62.757 62.300 0.280 0.000 1.033 119 V CB 1.444 33.370 31.823 0.171 0.000 1.111 119 V HN 1.148 nan 8.190 nan 0.000 0.458 120 G N -0.416 108.320 108.800 -0.106 0.000 2.345 120 G HA2 0.638 4.601 3.960 0.006 0.000 0.285 120 G HA3 0.638 4.601 3.960 0.006 0.000 0.285 120 G C -0.485 173.663 174.900 -1.253 0.000 1.297 120 G CA 0.103 44.815 45.100 -0.647 0.000 0.875 120 G HN 1.948 nan 8.290 nan 0.000 0.506 121 G N -2.120 105.694 108.800 -1.644 0.000 2.646 121 G HA2 0.794 4.757 3.960 0.006 0.000 0.291 121 G HA3 0.794 4.757 3.960 0.006 0.000 0.291 121 G C -1.848 172.569 174.900 -0.805 0.000 1.445 121 G CA 0.358 44.658 45.100 -1.334 0.000 0.814 121 G HN 1.848 nan 8.290 nan 0.000 0.495 122 V N -0.677 119.042 119.914 -0.324 0.000 3.147 122 V HA 0.917 5.041 4.120 0.006 0.000 0.306 122 V C -1.843 174.268 176.094 0.029 0.000 1.209 122 V CA -0.743 61.583 62.300 0.043 0.000 1.023 122 V CB 2.423 34.513 31.823 0.445 0.000 1.059 122 V HN 1.088 nan 8.190 nan 0.000 0.435 123 E N 2.636 122.834 120.200 -0.002 0.000 2.454 123 E HA 0.309 4.662 4.350 0.006 0.000 0.315 123 E C -1.616 174.947 176.600 -0.062 0.000 0.907 123 E CA -0.352 56.037 56.400 -0.019 0.000 0.797 123 E CB 0.657 30.304 29.700 -0.089 0.000 1.396 123 E HN 0.741 nan 8.360 nan 0.000 0.389 124 H N 6.659 125.682 119.070 -0.078 0.000 2.638 124 H HA 0.257 4.816 4.556 0.006 0.000 0.242 124 H C 0.493 175.761 175.328 -0.100 0.000 1.610 124 H CA -0.100 55.872 56.048 -0.127 0.000 1.275 124 H CB 0.250 29.934 29.762 -0.130 0.000 1.583 124 H HN 0.686 nan 8.280 nan 0.000 0.556 125 M N 1.197 120.756 119.600 -0.068 0.000 2.700 125 M HA -0.020 4.464 4.480 0.006 0.000 0.249 125 M C 1.974 178.292 176.300 0.030 0.000 1.082 125 M CA 0.914 56.184 55.300 -0.049 0.000 1.077 125 M CB 0.285 32.757 32.600 -0.213 0.000 1.477 125 M HN 0.494 nan 8.290 nan 0.000 0.529 126 G N -0.870 108.001 108.800 0.118 0.000 2.437 126 G HA2 -0.090 3.874 3.960 0.006 0.000 0.212 126 G HA3 -0.090 3.874 3.960 0.006 0.000 0.212 126 G C 1.192 176.258 174.900 0.276 0.000 1.174 126 G CA 0.213 45.409 45.100 0.160 0.000 0.811 126 G HN 0.508 nan 8.290 nan 0.000 0.537 127 H N -1.232 117.963 119.070 0.208 0.000 2.482 127 H HA 0.223 4.783 4.556 0.006 0.000 0.286 127 H C 0.129 175.405 175.328 -0.087 0.000 1.017 127 H CA 0.211 56.210 56.048 -0.083 0.000 1.322 127 H CB 0.866 30.398 29.762 -0.383 0.000 1.426 127 H HN 0.111 nan 8.280 nan 0.000 0.546 128 V N 2.666 122.651 119.914 0.118 0.000 2.383 128 V HA 0.053 4.176 4.120 0.006 0.000 0.261 128 V C 0.137 176.291 176.094 0.100 0.000 0.987 128 V CA -0.646 61.684 62.300 0.049 0.000 0.853 128 V CB 0.733 32.615 31.823 0.099 0.000 1.095 128 V HN 0.321 nan 8.190 nan 0.000 0.461 129 S N 4.041 119.791 115.700 0.083 0.000 2.572 129 S HA 0.116 4.590 4.470 0.006 0.000 0.267 129 S C 1.526 176.235 174.600 0.182 0.000 1.361 129 S CA 0.428 58.695 58.200 0.112 0.000 1.009 129 S CB 0.604 63.867 63.200 0.105 0.000 0.888 129 S HN 0.730 nan 8.310 nan 0.000 0.553 130 M N -0.005 119.706 119.600 0.184 0.000 2.123 130 M HA 0.027 4.511 4.480 0.006 0.000 0.263 130 M C 1.492 177.913 176.300 0.200 0.000 1.069 130 M CA 1.301 56.755 55.300 0.256 0.000 1.133 130 M CB -0.576 32.254 32.600 0.384 0.000 1.356 130 M HN 0.451 nan 8.290 nan 0.000 0.415 131 M N 0.504 120.209 119.600 0.175 0.000 2.686 131 M HA 0.049 4.533 4.480 0.006 0.000 0.246 131 M C 0.351 176.729 176.300 0.129 0.000 1.096 131 M CA 0.665 56.047 55.300 0.135 0.000 1.076 131 M CB -2.123 30.550 32.600 0.122 0.000 1.504 131 M HN 0.380 nan 8.290 nan 0.000 0.524 132 H N 0.851 119.964 119.070 0.072 0.000 2.929 132 H HA 0.379 4.939 4.556 0.006 0.000 0.317 132 H C 0.857 176.214 175.328 0.048 0.000 1.031 132 H CA 0.750 56.832 56.048 0.057 0.000 1.466 132 H CB 0.222 30.019 29.762 0.058 0.000 1.482 132 H HN 0.525 nan 8.280 nan 0.000 0.561 133 G N 4.098 112.572 108.800 -0.542 0.000 2.367 133 G HA2 -0.165 3.799 3.960 0.006 0.000 0.295 133 G HA3 -0.165 3.799 3.960 0.006 0.000 0.295 133 G C -0.717 174.072 174.900 -0.185 0.000 1.019 133 G CA 0.385 45.220 45.100 -0.443 0.000 1.224 133 G HN 0.631 nan 8.290 nan 0.000 0.510 134 V N 0.856 120.714 119.914 -0.094 0.000 2.495 134 V HA 0.610 4.733 4.120 0.006 0.000 0.298 134 V C -0.268 175.809 176.094 -0.028 0.000 1.031 134 V CA -0.835 61.441 62.300 -0.041 0.000 0.871 134 V CB 2.144 33.966 31.823 -0.001 0.000 0.988 134 V HN 0.420 nan 8.190 nan 0.000 0.432 135 D N 4.769 125.155 120.400 -0.023 0.000 2.404 135 D HA 0.386 5.030 4.640 0.006 0.000 0.267 135 D C -2.471 173.829 176.300 0.000 0.000 1.194 135 D CA -1.218 52.774 54.000 -0.012 0.000 0.910 135 D CB 1.685 42.473 40.800 -0.020 0.000 1.090 135 D HN 0.349 nan 8.370 nan 0.000 0.511 136 P HA 0.068 nan 4.420 nan 0.000 0.261 136 P C -0.275 177.047 177.300 0.036 0.000 1.203 136 P CA -0.166 62.947 63.100 0.022 0.000 0.767 136 P CB 0.199 31.915 31.700 0.027 0.000 0.785 137 N N 5.280 124.003 118.700 0.040 0.000 2.405 137 N HA 0.074 4.818 4.740 0.006 0.000 0.260 137 N C -1.555 174.030 175.510 0.125 0.000 1.152 137 N CA -1.682 51.411 53.050 0.072 0.000 0.948 137 N CB 0.456 38.966 38.487 0.038 0.000 1.111 137 N HN 0.144 nan 8.380 nan 0.000 0.485 138 P HA -0.147 nan 4.420 nan 0.000 0.216 138 P C 0.417 177.791 177.300 0.123 0.000 1.150 138 P CA 1.387 64.557 63.100 0.117 0.000 0.843 138 P CB 0.059 31.811 31.700 0.086 0.000 0.787 139 H N -2.231 116.875 119.070 0.059 0.000 2.489 139 H HA -0.097 4.463 4.556 0.006 0.000 0.295 139 H C 1.829 177.258 175.328 0.170 0.000 1.082 139 H CA 1.243 57.357 56.048 0.109 0.000 1.295 139 H CB -0.799 29.026 29.762 0.105 0.000 1.380 139 H HN 0.072 nan 8.280 nan 0.000 0.548 140 M N 0.047 119.783 119.600 0.226 0.000 2.213 140 M HA -0.102 4.382 4.480 0.006 0.000 0.263 140 M C 1.733 178.137 176.300 0.174 0.000 1.062 140 M CA 1.217 56.623 55.300 0.177 0.000 1.105 140 M CB -0.086 32.569 32.600 0.092 0.000 1.385 140 M HN 0.008 nan 8.290 nan 0.000 0.417 141 S N -0.088 115.681 115.700 0.115 0.000 2.547 141 S HA -0.006 4.467 4.470 0.006 0.000 0.235 141 S C 1.462 176.083 174.600 0.035 0.000 0.980 141 S CA 0.529 58.765 58.200 0.061 0.000 0.941 141 S CB -0.395 62.820 63.200 0.025 0.000 0.763 141 S HN 0.448 nan 8.310 nan 0.000 0.532 142 L N -0.356 120.907 121.223 0.066 0.000 2.446 142 L HA 0.246 4.590 4.340 0.006 0.000 0.219 142 L C 0.716 177.406 176.870 -0.300 0.000 1.116 142 L CA 1.311 56.078 54.840 -0.121 0.000 0.844 142 L CB -0.119 41.843 42.059 -0.161 0.000 0.970 142 L HN 0.258 nan 8.230 nan 0.000 0.457 143 Y N -1.609 118.697 120.300 0.010 0.000 2.452 143 Y HA 0.665 5.219 4.550 0.006 0.000 0.262 143 Y C 0.636 176.539 175.900 0.004 0.000 1.089 143 Y CA -0.103 58.002 58.100 0.008 0.000 1.262 143 Y CB 0.152 38.620 38.460 0.014 0.000 1.236 143 Y HN -0.022 nan 8.280 nan 0.000 0.512 144 A N 0.179 123.092 122.820 0.155 0.000 2.594 144 A HA 0.799 5.123 4.320 0.006 0.000 0.295 144 A C -1.028 176.589 177.584 0.054 0.000 1.071 144 A CA -0.526 51.562 52.037 0.084 0.000 0.685 144 A CB 0.348 19.395 19.000 0.078 0.000 1.285 144 A HN 0.156 nan 8.150 nan 0.000 0.405 145 A N 0.888 123.726 122.820 0.030 0.000 2.488 145 A HA 0.394 4.718 4.320 0.006 0.000 0.249 145 A C 1.172 178.769 177.584 0.021 0.000 1.083 145 A CA 0.600 52.648 52.037 0.019 0.000 0.768 145 A CB 0.086 19.090 19.000 0.007 0.000 1.017 145 A HN 1.019 nan 8.150 nan 0.000 0.496 146 K N 2.466 122.878 120.400 0.021 0.000 2.097 146 K HA -0.142 4.181 4.320 0.006 0.000 0.206 146 K C 1.918 178.527 176.600 0.015 0.000 1.049 146 K CA 1.507 57.808 56.287 0.022 0.000 0.933 146 K CB -0.246 32.268 32.500 0.024 0.000 0.717 146 K HN 0.802 nan 8.250 nan 0.000 0.442 147 A N 0.636 123.462 122.820 0.010 0.000 2.032 147 A HA -0.145 4.179 4.320 0.006 0.000 0.221 147 A C 2.003 179.582 177.584 -0.009 0.000 1.165 147 A CA 2.010 54.048 52.037 0.003 0.000 0.645 147 A CB -0.533 18.467 19.000 -0.001 0.000 0.807 147 A HN 0.375 nan 8.150 nan 0.000 0.453 148 S N -0.560 115.136 115.700 -0.007 0.000 2.500 148 S HA -0.013 4.460 4.470 0.006 0.000 0.239 148 S C 1.811 176.403 174.600 -0.014 0.000 0.989 148 S CA 0.773 58.965 58.200 -0.014 0.000 0.951 148 S CB -0.302 62.896 63.200 -0.003 0.000 0.759 148 S HN 0.786 nan 8.310 nan 0.000 0.523 149 G N 0.602 109.400 108.800 -0.004 0.000 2.511 149 G HA2 0.067 4.031 3.960 0.006 0.000 0.217 149 G HA3 0.067 4.031 3.960 0.006 0.000 0.217 149 G C 0.459 175.359 174.900 -0.000 0.000 1.133 149 G CA -0.090 45.010 45.100 -0.002 0.000 0.792 149 G HN 0.419 nan 8.290 nan 0.000 0.539 150 M N 2.112 121.707 119.600 -0.009 0.000 2.435 150 M HA 0.253 4.736 4.480 0.006 0.000 0.344 150 M C 1.278 177.512 176.300 -0.111 0.000 1.329 150 M CA -0.469 54.820 55.300 -0.018 0.000 1.320 150 M CB 1.190 33.796 32.600 0.009 0.000 1.309 150 M HN -0.020 nan 8.290 nan 0.000 0.451 151 M N 0.634 120.192 119.600 -0.069 0.000 2.128 151 M HA -0.225 4.258 4.480 0.006 0.000 0.253 151 M C 1.978 178.041 176.300 -0.395 0.000 1.079 151 M CA 2.332 57.596 55.300 -0.059 0.000 1.082 151 M CB -1.949 30.748 32.600 0.161 0.000 1.335 151 M HN 0.805 nan 8.290 nan 0.000 0.401 152 G N 0.551 108.827 108.800 -0.872 0.000 2.459 152 G HA2 -0.181 3.783 3.960 0.006 0.000 0.217 152 G HA3 -0.181 3.783 3.960 0.006 0.000 0.217 152 G C 1.683 175.964 174.900 -1.032 0.000 1.183 152 G CA 0.833 44.716 45.100 -2.028 0.000 0.776 152 G HN 0.459 nan 8.290 nan 0.000 0.552 153 L N 1.226 122.139 121.223 -0.517 0.000 2.131 153 L HA -0.103 4.241 4.340 0.006 0.000 0.210 153 L C 3.324 180.067 176.870 -0.213 0.000 1.092 153 L CA 1.698 56.399 54.840 -0.232 0.000 0.759 153 L CB -0.911 41.089 42.059 -0.099 0.000 0.903 153 L HN 0.495 nan 8.230 nan 0.000 0.435 154 T N -2.459 111.957 114.554 -0.230 0.000 2.821 154 T HA -0.097 4.256 4.350 0.006 0.000 0.267 154 T C 1.983 176.581 174.700 -0.170 0.000 1.046 154 T CA 0.924 62.938 62.100 -0.145 0.000 1.139 154 T CB -0.219 68.596 68.868 -0.088 0.000 0.871 154 T HN 0.289 nan 8.240 nan 0.000 0.454 155 A N 1.760 124.383 122.820 -0.328 0.000 1.902 155 A HA -0.089 4.235 4.320 0.006 0.000 0.217 155 A C 2.469 179.923 177.584 -0.217 0.000 1.181 155 A CA 1.541 53.379 52.037 -0.333 0.000 0.623 155 A CB -0.613 17.866 19.000 -0.869 0.000 0.818 155 A HN 0.511 nan 8.150 nan 0.000 0.443 156 E N -0.719 119.346 120.200 -0.224 0.000 2.031 156 E HA -0.229 4.124 4.350 0.006 0.000 0.193 156 E C 2.057 178.617 176.600 -0.067 0.000 0.994 156 E CA 1.568 57.901 56.400 -0.111 0.000 0.800 156 E CB -0.437 29.216 29.700 -0.080 0.000 0.752 156 E HN 0.755 nan 8.360 nan 0.000 0.447 157 M N 0.391 119.949 119.600 -0.071 0.000 2.067 157 M HA -0.197 4.286 4.480 0.006 0.000 0.260 157 M C 2.351 178.639 176.300 -0.019 0.000 1.069 157 M CA 1.297 56.572 55.300 -0.041 0.000 1.117 157 M CB -0.134 32.439 32.600 -0.044 0.000 1.334 157 M HN 0.131 nan 8.290 nan 0.000 0.407 158 L N 0.542 121.752 121.223 -0.021 0.000 2.079 158 L HA -0.064 4.280 4.340 0.006 0.000 0.210 158 L C 2.238 179.140 176.870 0.054 0.000 1.081 158 L CA 2.346 57.197 54.840 0.018 0.000 0.752 158 L CB -1.230 40.824 42.059 -0.010 0.000 0.896 158 L HN 0.436 nan 8.230 nan 0.000 0.433 159 G N -0.796 108.005 108.800 0.001 0.000 2.433 159 G HA2 -0.236 3.728 3.960 0.006 0.000 0.216 159 G HA3 -0.236 3.728 3.960 0.006 0.000 0.216 159 G C 1.601 176.525 174.900 0.040 0.000 1.186 159 G CA 0.657 45.764 45.100 0.011 0.000 0.779 159 G HN 0.279 nan 8.290 nan 0.000 0.543 160 K N 0.216 120.626 120.400 0.018 0.000 2.044 160 K HA -0.079 4.244 4.320 0.006 0.000 0.210 160 K C 2.595 179.204 176.600 0.014 0.000 1.049 160 K CA 1.266 57.559 56.287 0.010 0.000 0.927 160 K CB -0.615 31.882 32.500 -0.005 0.000 0.713 160 K HN 0.386 nan 8.250 nan 0.000 0.443 161 M N -0.020 119.594 119.600 0.024 0.000 2.082 161 M HA -0.204 4.280 4.480 0.006 0.000 0.258 161 M C 2.028 178.286 176.300 -0.070 0.000 1.071 161 M CA 1.792 57.075 55.300 -0.028 0.000 1.103 161 M CB -0.668 31.916 32.600 -0.026 0.000 1.307 161 M HN 0.228 nan 8.290 nan 0.000 0.409 162 H N -0.499 118.541 119.070 -0.049 0.000 2.547 162 H HA 0.227 4.787 4.556 0.006 0.000 0.272 162 H C 0.762 176.077 175.328 -0.022 0.000 0.989 162 H CA 0.708 56.737 56.048 -0.032 0.000 1.214 162 H CB -0.465 29.287 29.762 -0.017 0.000 1.389 162 H HN 0.583 nan 8.280 nan 0.000 0.577 163 G N 0.920 109.768 108.800 0.079 0.000 2.531 163 G HA2 -0.227 3.736 3.960 0.006 0.000 0.283 163 G HA3 -0.227 3.736 3.960 0.006 0.000 0.283 163 G C -0.780 174.145 174.900 0.042 0.000 1.068 163 G CA -0.262 44.863 45.100 0.041 0.000 1.273 163 G HN 0.189 nan 8.290 nan 0.000 0.532 164 I N 1.997 122.587 120.570 0.034 0.000 2.382 164 I HA 0.455 4.629 4.170 0.006 0.000 0.286 164 I C 0.927 177.057 176.117 0.022 0.000 1.002 164 I CA -0.608 60.704 61.300 0.021 0.000 1.135 164 I CB 1.689 39.688 38.000 -0.001 0.000 1.288 164 I HN 0.569 nan 8.210 nan 0.000 0.448 165 S N 5.024 120.739 115.700 0.026 0.000 2.593 165 S HA 0.242 4.716 4.470 0.006 0.000 0.269 165 S C 1.348 175.970 174.600 0.038 0.000 1.334 165 S CA -0.461 57.757 58.200 0.029 0.000 1.015 165 S CB 1.052 64.269 63.200 0.030 0.000 0.912 165 S HN 0.645 nan 8.310 nan 0.000 0.541 166 R N 1.059 121.582 120.500 0.039 0.000 2.103 166 R HA -0.158 4.186 4.340 0.006 0.000 0.242 166 R C 2.119 178.454 176.300 0.059 0.000 1.142 166 R CA 2.184 58.313 56.100 0.048 0.000 0.960 166 R CB -0.888 29.437 30.300 0.042 0.000 0.858 166 R HN 0.880 nan 8.270 nan 0.000 0.439 167 E N 0.435 120.667 120.200 0.053 0.000 2.072 167 E HA -0.209 4.145 4.350 0.006 0.000 0.191 167 E C 1.776 178.421 176.600 0.075 0.000 0.985 167 E CA 1.428 57.864 56.400 0.060 0.000 0.801 167 E CB -0.037 29.692 29.700 0.048 0.000 0.750 167 E HN 0.585 nan 8.360 nan 0.000 0.452 168 Q N -0.082 119.758 119.800 0.067 0.000 2.135 168 Q HA -0.193 4.150 4.340 0.006 0.000 0.204 168 Q C 2.338 178.400 176.000 0.104 0.000 0.981 168 Q CA 1.613 57.460 55.803 0.074 0.000 0.856 168 Q CB -0.006 28.758 28.738 0.044 0.000 0.902 168 Q HN 0.387 nan 8.270 nan 0.000 0.425 169 Q N 0.078 119.936 119.800 0.097 0.000 2.033 169 Q HA -0.129 4.215 4.340 0.006 0.000 0.196 169 Q C 1.686 177.806 176.000 0.200 0.000 0.970 169 Q CA 0.988 56.872 55.803 0.135 0.000 0.828 169 Q CB 0.142 28.944 28.738 0.106 0.000 0.895 169 Q HN 0.351 nan 8.270 nan 0.000 0.440 170 D N 0.804 121.294 120.400 0.150 0.000 2.149 170 D HA -0.159 4.485 4.640 0.006 0.000 0.198 170 D C 1.762 178.153 176.300 0.152 0.000 0.990 170 D CA 1.351 55.437 54.000 0.143 0.000 0.839 170 D CB -0.091 40.770 40.800 0.102 0.000 0.948 170 D HN 0.247 nan 8.370 nan 0.000 0.460 171 A N 0.371 123.280 122.820 0.148 0.000 1.972 171 A HA -0.179 4.145 4.320 0.006 0.000 0.219 171 A C 2.044 179.734 177.584 0.176 0.000 1.169 171 A CA 0.856 52.976 52.037 0.138 0.000 0.635 171 A CB -0.835 18.239 19.000 0.125 0.000 0.810 171 A HN 0.204 nan 8.150 nan 0.000 0.446 172 F N 0.834 120.822 119.950 0.062 0.000 2.113 172 F HA -0.021 4.510 4.527 0.006 0.000 0.297 172 F C 2.563 178.402 175.800 0.065 0.000 1.103 172 F CA 0.996 59.031 58.000 0.058 0.000 1.248 172 F CB -0.511 38.522 39.000 0.055 0.000 0.999 172 F HN 0.246 nan 8.300 nan 0.000 0.475 173 A N -0.304 122.623 122.820 0.178 0.000 1.940 173 A HA -0.151 4.173 4.320 0.006 0.000 0.219 173 A C 2.300 179.942 177.584 0.096 0.000 1.176 173 A CA 2.030 54.132 52.037 0.107 0.000 0.631 173 A CB -1.383 17.738 19.000 0.202 0.000 0.814 173 A HN 0.262 nan 8.150 nan 0.000 0.446 174 V N 0.487 120.464 119.914 0.106 0.000 2.295 174 V HA -0.239 3.885 4.120 0.006 0.000 0.246 174 V C 2.725 178.845 176.094 0.043 0.000 1.049 174 V CA 2.112 64.471 62.300 0.099 0.000 1.024 174 V CB -0.859 31.007 31.823 0.072 0.000 0.648 174 V HN 0.659 nan 8.190 nan 0.000 0.447 175 R N 0.148 120.627 120.500 -0.035 0.000 2.120 175 R HA -0.154 4.189 4.340 0.006 0.000 0.234 175 R C 2.495 178.714 176.300 -0.135 0.000 1.123 175 R CA 2.004 58.051 56.100 -0.087 0.000 0.975 175 R CB -0.580 29.635 30.300 -0.141 0.000 0.866 175 R HN 0.505 nan 8.270 nan 0.000 0.446 176 S N -0.298 115.266 115.700 -0.228 0.000 2.357 176 S HA -0.110 4.364 4.470 0.006 0.000 0.221 176 S C 1.889 176.420 174.600 -0.116 0.000 1.031 176 S CA 0.681 58.739 58.200 -0.236 0.000 0.982 176 S CB -0.278 62.719 63.200 -0.338 0.000 0.853 176 S HN 0.489 nan 8.310 nan 0.000 0.458 177 H N 1.247 120.305 119.070 -0.020 0.000 2.293 177 H HA -0.008 4.551 4.556 0.006 0.000 0.300 177 H C 2.469 177.824 175.328 0.044 0.000 1.082 177 H CA 1.749 57.811 56.048 0.023 0.000 1.308 177 H CB -0.561 29.208 29.762 0.012 0.000 1.375 177 H HN 0.556 nan 8.280 nan 0.000 0.495 178 Q N 0.261 120.152 119.800 0.151 0.000 2.045 178 Q HA -0.145 4.199 4.340 0.006 0.000 0.206 178 Q C 2.682 178.738 176.000 0.094 0.000 0.991 178 Q CA 1.169 57.038 55.803 0.110 0.000 0.851 178 Q CB -0.164 28.613 28.738 0.064 0.000 0.911 178 Q HN 0.395 nan 8.270 nan 0.000 0.418 179 L N -0.065 121.184 121.223 0.043 0.000 2.131 179 L HA -0.184 4.160 4.340 0.006 0.000 0.210 179 L C 2.449 179.319 176.870 -0.001 0.000 1.092 179 L CA 0.796 55.643 54.840 0.012 0.000 0.759 179 L CB -0.517 41.546 42.059 0.005 0.000 0.903 179 L HN 0.227 nan 8.230 nan 0.000 0.435 180 A N -0.579 122.281 122.820 0.068 0.000 1.873 180 A HA -0.285 4.039 4.320 0.006 0.000 0.215 180 A C 2.103 179.765 177.584 0.130 0.000 1.186 180 A CA 1.785 53.904 52.037 0.136 0.000 0.616 180 A CB -0.757 18.354 19.000 0.186 0.000 0.823 180 A HN 0.480 nan 8.150 nan 0.000 0.442 181 H N 0.079 119.184 119.070 0.059 0.000 2.353 181 H HA -0.117 4.442 4.556 0.006 0.000 0.300 181 H C 2.025 177.332 175.328 -0.034 0.000 1.090 181 H CA 2.233 58.306 56.048 0.041 0.000 1.327 181 H CB -0.137 29.651 29.762 0.043 0.000 1.383 181 H HN 0.487 nan 8.280 nan 0.000 0.508 182 K N -0.130 120.212 120.400 -0.098 0.000 1.991 182 K HA -0.171 4.152 4.320 0.006 0.000 0.212 182 K C 2.350 178.758 176.600 -0.320 0.000 1.049 182 K CA 1.423 57.592 56.287 -0.196 0.000 0.932 182 K CB -0.442 31.995 32.500 -0.106 0.000 0.717 182 K HN 0.340 nan 8.250 nan 0.000 0.441 183 A N 0.497 123.046 122.820 -0.453 0.000 1.940 183 A HA -0.175 4.149 4.320 0.006 0.000 0.219 183 A C 2.178 179.359 177.584 -0.672 0.000 1.176 183 A CA 2.326 53.858 52.037 -0.842 0.000 0.631 183 A CB -1.043 16.987 19.000 -1.616 0.000 0.814 183 A HN 0.518 nan 8.150 nan 0.000 0.446 184 T N -0.355 113.972 114.554 -0.379 0.000 2.668 184 T HA -0.116 4.238 4.350 0.006 0.000 0.262 184 T C 1.919 176.535 174.700 -0.140 0.000 1.045 184 T CA 1.676 63.735 62.100 -0.069 0.000 1.152 184 T CB -0.585 68.346 68.868 0.106 0.000 0.864 184 T HN 0.168 nan 8.240 nan 0.000 0.419 185 V N 1.886 121.637 119.914 -0.272 0.000 2.332 185 V HA -0.180 3.943 4.120 0.006 0.000 0.248 185 V C 2.282 178.275 176.094 -0.169 0.000 1.055 185 V CA 1.734 63.885 62.300 -0.248 0.000 1.038 185 V CB -0.698 30.905 31.823 -0.367 0.000 0.651 185 V HN 0.585 nan 8.190 nan 0.000 0.450 186 E N -0.018 120.066 120.200 -0.194 0.000 2.516 186 E HA 0.139 4.493 4.350 0.006 0.000 0.199 186 E C 1.625 178.151 176.600 -0.123 0.000 1.069 186 E CA 0.557 56.868 56.400 -0.149 0.000 0.876 186 E CB -0.100 29.501 29.700 -0.164 0.000 0.843 186 E HN 0.696 nan 8.360 nan 0.000 0.530 187 G N 2.057 110.784 108.800 -0.121 0.000 2.147 187 G HA2 -0.280 3.684 3.960 0.006 0.000 0.244 187 G HA3 -0.280 3.684 3.960 0.006 0.000 0.244 187 G C 0.793 175.653 174.900 -0.066 0.000 1.005 187 G CA 0.221 45.286 45.100 -0.057 0.000 0.713 187 G HN 0.085 nan 8.290 nan 0.000 0.515 188 K N -0.536 119.741 120.400 -0.204 0.000 2.525 188 K HA 0.256 4.580 4.320 0.006 0.000 0.192 188 K C 1.360 177.919 176.600 -0.067 0.000 1.029 188 K CA 0.376 56.538 56.287 -0.208 0.000 1.029 188 K CB -0.149 32.048 32.500 -0.505 0.000 0.814 188 K HN 0.643 nan 8.250 nan 0.000 0.503 189 F N -0.155 119.792 119.950 -0.004 0.000 2.728 189 F HA 0.125 4.656 4.527 0.006 0.000 0.314 189 F C 2.087 177.908 175.800 0.035 0.000 1.094 189 F CA -0.435 57.591 58.000 0.044 0.000 1.217 189 F CB 0.515 39.534 39.000 0.032 0.000 1.056 189 F HN -0.092 nan 8.300 nan 0.000 0.577 190 K N 0.965 121.482 120.400 0.195 0.000 2.113 190 K HA -0.210 4.113 4.320 0.006 0.000 0.208 190 K C 1.174 177.826 176.600 0.085 0.000 1.047 190 K CA 1.985 58.340 56.287 0.114 0.000 0.928 190 K CB -0.036 32.504 32.500 0.068 0.000 0.716 190 K HN 0.204 nan 8.250 nan 0.000 0.446 191 D N 0.246 120.704 120.400 0.097 0.000 2.137 191 D HA -0.153 4.491 4.640 0.006 0.000 0.202 191 D C 1.854 178.179 176.300 0.041 0.000 0.970 191 D CA 1.426 55.466 54.000 0.067 0.000 0.837 191 D CB 0.044 40.891 40.800 0.077 0.000 0.981 191 D HN 0.597 nan 8.370 nan 0.000 0.475 192 E N 0.829 121.074 120.200 0.075 0.000 2.122 192 E HA -0.027 4.326 4.350 0.006 0.000 0.190 192 E C 0.912 177.403 176.600 -0.180 0.000 0.977 192 E CA 0.185 56.548 56.400 -0.062 0.000 0.820 192 E CB -0.054 29.728 29.700 0.137 0.000 0.770 192 E HN 0.157 nan 8.360 nan 0.000 0.462 193 I N 2.868 123.396 120.570 -0.070 0.000 2.517 193 I HA 0.040 4.214 4.170 0.006 0.000 0.285 193 I C -0.042 176.042 176.117 -0.055 0.000 1.106 193 I CA -0.358 60.889 61.300 -0.087 0.000 1.402 193 I CB 0.583 38.562 38.000 -0.035 0.000 1.399 193 I HN 0.163 nan 8.210 nan 0.000 0.535 194 I N 9.018 129.545 120.570 -0.071 0.000 2.297 194 I HA 0.289 4.463 4.170 0.006 0.000 0.291 194 I C -2.027 174.102 176.117 0.021 0.000 1.033 194 I CA -2.478 58.800 61.300 -0.037 0.000 1.253 194 I CB 0.452 38.411 38.000 -0.067 0.000 1.396 194 I HN 0.178 nan 8.210 nan 0.000 0.476 195 P HA 0.082 nan 4.420 nan 0.000 0.263 195 P C -0.396 176.976 177.300 0.120 0.000 1.175 195 P CA 0.412 63.556 63.100 0.073 0.000 0.761 195 P CB 0.539 32.275 31.700 0.060 0.000 0.794 196 M N 2.086 121.767 119.600 0.135 0.000 2.433 196 M HA 0.217 4.700 4.480 0.006 0.000 0.290 196 M C -0.883 175.497 176.300 0.134 0.000 1.173 196 M CA -0.674 54.726 55.300 0.167 0.000 0.905 196 M CB 1.991 34.718 32.600 0.210 0.000 1.692 196 M HN 0.238 nan 8.290 nan 0.000 0.462 197 Q N 1.715 121.552 119.800 0.060 0.000 2.395 197 Q HA 0.531 4.874 4.340 0.006 0.000 0.271 197 Q C -0.018 176.026 176.000 0.072 0.000 1.026 197 Q CA 0.513 56.331 55.803 0.025 0.000 0.900 197 Q CB 1.125 29.821 28.738 -0.069 0.000 1.266 197 Q HN 0.889 nan 8.270 nan 0.000 0.430 198 G N 0.682 109.541 108.800 0.099 0.000 2.619 198 G HA2 0.485 4.448 3.960 0.006 0.000 0.305 198 G HA3 0.485 4.448 3.960 0.006 0.000 0.305 198 G C -2.130 172.840 174.900 0.117 0.000 1.330 198 G CA -0.604 44.582 45.100 0.144 0.000 0.789 198 G HN 0.429 nan 8.290 nan 0.000 0.487 199 Y N 1.042 121.486 120.300 0.239 0.000 2.391 199 Y HA 0.427 4.980 4.550 0.006 0.000 0.341 199 Y C 0.226 176.300 175.900 0.290 0.000 0.965 199 Y CA -1.155 57.088 58.100 0.239 0.000 1.067 199 Y CB 1.881 40.414 38.460 0.120 0.000 1.199 199 Y HN 0.701 nan 8.280 nan 0.000 0.450 200 D N 1.265 121.913 120.400 0.415 0.000 2.414 200 D HA -0.020 4.623 4.640 0.006 0.000 0.251 200 D C 0.857 177.230 176.300 0.123 0.000 1.252 200 D CA -0.285 53.903 54.000 0.314 0.000 0.999 200 D CB 0.705 41.606 40.800 0.168 0.000 1.093 200 D HN 0.838 nan 8.370 nan 0.000 0.515 201 E N -0.591 119.640 120.200 0.051 0.000 2.455 201 E HA -0.213 4.141 4.350 0.006 0.000 0.202 201 E C 0.309 176.838 176.600 -0.119 0.000 1.045 201 E CA 0.884 57.271 56.400 -0.020 0.000 0.872 201 E CB -0.376 29.313 29.700 -0.018 0.000 0.792 201 E HN 0.292 nan 8.360 nan 0.000 0.542 202 N N 0.122 118.661 118.700 -0.267 0.000 2.214 202 N HA 0.094 4.837 4.740 0.006 0.000 0.214 202 N C 0.793 176.046 175.510 -0.429 0.000 1.132 202 N CA 0.642 53.362 53.050 -0.551 0.000 0.856 202 N CB 1.346 39.094 38.487 -1.232 0.000 1.020 202 N HN 0.402 nan 8.380 nan 0.000 0.509 203 G N 0.798 109.560 108.800 -0.062 0.000 2.189 203 G HA2 -0.283 3.681 3.960 0.006 0.000 0.267 203 G HA3 -0.283 3.681 3.960 0.006 0.000 0.267 203 G C -0.063 175.131 174.900 0.488 0.000 0.975 203 G CA -0.075 45.146 45.100 0.201 0.000 0.644 203 G HN 0.205 nan 8.290 nan 0.000 0.537 204 F N -0.265 119.796 119.950 0.184 0.000 2.418 204 F HA 0.631 5.161 4.527 0.006 0.000 0.341 204 F C 0.718 176.532 175.800 0.023 0.000 1.120 204 F CA -1.998 56.062 58.000 0.100 0.000 1.232 204 F CB 0.861 39.886 39.000 0.041 0.000 1.175 204 F HN 0.066 nan 8.300 nan 0.000 0.569 205 L N 4.374 125.646 121.223 0.081 0.000 2.290 205 L HA 0.445 4.789 4.340 0.006 0.000 0.284 205 L C -0.348 176.440 176.870 -0.137 0.000 1.078 205 L CA -0.103 54.602 54.840 -0.225 0.000 0.815 205 L CB 0.100 42.007 42.059 -0.255 0.000 1.162 205 L HN 0.786 nan 8.230 nan 0.000 0.435 206 K N 4.308 124.604 120.400 -0.173 0.000 2.597 206 K HA 0.477 4.801 4.320 0.006 0.000 0.282 206 K C -1.659 174.809 176.600 -0.221 0.000 0.975 206 K CA -0.844 55.324 56.287 -0.199 0.000 0.867 206 K CB 0.901 33.247 32.500 -0.258 0.000 1.465 206 K HN 0.473 nan 8.250 nan 0.000 0.417 207 I N 2.293 122.744 120.570 -0.199 0.000 2.342 207 I HA 0.295 4.469 4.170 0.006 0.000 0.291 207 I C -0.760 175.249 176.117 -0.180 0.000 1.010 207 I CA -0.777 60.470 61.300 -0.088 0.000 1.308 207 I CB 0.413 38.396 38.000 -0.027 0.000 1.400 207 I HN 0.398 nan 8.210 nan 0.000 0.488 208 F N 3.812 123.711 119.950 -0.086 0.000 2.422 208 F HA 0.252 4.783 4.527 0.006 0.000 0.333 208 F C 0.621 176.358 175.800 -0.104 0.000 1.095 208 F CA -0.778 57.129 58.000 -0.156 0.000 1.038 208 F CB 1.079 39.837 39.000 -0.404 0.000 1.156 208 F HN 0.523 nan 8.300 nan 0.000 0.483 209 D N -0.915 119.573 120.400 0.146 0.000 2.582 209 D HA 0.126 4.770 4.640 0.006 0.000 0.246 209 D C -0.653 175.766 176.300 0.200 0.000 1.334 209 D CA -0.118 53.967 54.000 0.141 0.000 0.805 209 D CB -0.409 40.476 40.800 0.142 0.000 1.087 209 D HN 0.392 nan 8.370 nan 0.000 0.499 210 Y N -1.565 118.810 120.300 0.126 0.000 2.790 210 Y HA 0.679 5.232 4.550 0.006 0.000 0.323 210 Y C -1.219 174.734 175.900 0.087 0.000 1.230 210 Y CA -1.469 56.698 58.100 0.111 0.000 1.121 210 Y CB 0.941 39.477 38.460 0.127 0.000 1.328 210 Y HN -0.322 nan 8.280 nan 0.000 0.514 211 D N 1.277 121.811 120.400 0.224 0.000 2.441 211 D HA 0.160 4.803 4.640 0.006 0.000 0.231 211 D C 0.004 176.424 176.300 0.200 0.000 1.073 211 D CA -0.192 53.855 54.000 0.079 0.000 0.850 211 D CB 1.779 42.619 40.800 0.068 0.000 1.062 211 D HN 0.768 nan 8.370 nan 0.000 0.524 212 E N 0.719 120.948 120.200 0.049 0.000 2.097 212 E HA -0.211 4.143 4.350 0.006 0.000 0.196 212 E C 1.899 178.580 176.600 0.135 0.000 1.000 212 E CA 1.705 58.195 56.400 0.151 0.000 0.804 212 E CB 0.021 29.715 29.700 -0.010 0.000 0.740 212 E HN 0.544 nan 8.360 nan 0.000 0.454 213 T N 0.387 114.989 114.554 0.080 0.000 2.721 213 T HA -0.193 4.161 4.350 0.006 0.000 0.268 213 T C 1.206 176.015 174.700 0.182 0.000 1.038 213 T CA 0.721 62.879 62.100 0.097 0.000 1.145 213 T CB -0.711 68.189 68.868 0.055 0.000 0.858 213 T HN 0.028 nan 8.240 nan 0.000 0.459 214 I N 2.099 122.796 120.570 0.212 0.000 2.710 214 I HA 0.136 4.310 4.170 0.006 0.000 0.286 214 I C 0.607 176.845 176.117 0.202 0.000 1.181 214 I CA 0.231 61.708 61.300 0.294 0.000 1.430 214 I CB 0.238 38.412 38.000 0.289 0.000 1.367 214 I HN 0.165 nan 8.210 nan 0.000 0.577 215 R N 6.651 127.228 120.500 0.127 0.000 2.487 215 R HA 0.262 4.605 4.340 0.006 0.000 0.288 215 R C -2.183 173.958 176.300 -0.265 0.000 1.394 215 R CA -1.457 54.538 56.100 -0.176 0.000 1.155 215 R CB 1.116 31.213 30.300 -0.340 0.000 1.156 215 R HN 0.341 nan 8.270 nan 0.000 0.553 216 P HA -0.213 nan 4.420 nan 0.000 0.219 216 P C 0.695 177.876 177.300 -0.197 0.000 1.146 216 P CA 1.191 64.129 63.100 -0.270 0.000 0.808 216 P CB 0.205 31.559 31.700 -0.577 0.000 0.779 217 D N -1.945 118.347 120.400 -0.181 0.000 2.378 217 D HA -0.062 4.582 4.640 0.006 0.000 0.227 217 D C -0.125 176.100 176.300 -0.125 0.000 1.012 217 D CA 0.538 54.460 54.000 -0.130 0.000 0.905 217 D CB -1.090 39.647 40.800 -0.106 0.000 0.895 217 D HN 0.058 nan 8.370 nan 0.000 0.532 218 T N 1.826 116.268 114.554 -0.187 0.000 2.759 218 T HA 0.183 4.536 4.350 0.006 0.000 0.273 218 T C 0.497 175.162 174.700 -0.058 0.000 0.938 218 T CA 0.251 62.253 62.100 -0.164 0.000 1.197 218 T CB 0.198 68.871 68.868 -0.325 0.000 0.887 218 T HN 0.341 nan 8.240 nan 0.000 0.540 219 T N 0.794 115.328 114.554 -0.032 0.000 2.942 219 T HA 0.527 4.880 4.350 0.006 0.000 0.289 219 T C 1.482 176.191 174.700 0.015 0.000 1.044 219 T CA -1.149 60.948 62.100 -0.004 0.000 1.023 219 T CB 1.094 69.956 68.868 -0.009 0.000 1.123 219 T HN 0.286 nan 8.240 nan 0.000 0.512 220 L N 0.235 121.473 121.223 0.026 0.000 2.127 220 L HA -0.117 4.227 4.340 0.006 0.000 0.211 220 L C 2.650 179.536 176.870 0.027 0.000 1.089 220 L CA 1.540 56.401 54.840 0.036 0.000 0.757 220 L CB -0.585 41.496 42.059 0.037 0.000 0.899 220 L HN 0.756 nan 8.230 nan 0.000 0.434 221 E N -0.302 119.908 120.200 0.017 0.000 2.072 221 E HA -0.163 4.191 4.350 0.006 0.000 0.191 221 E C 2.313 178.918 176.600 0.009 0.000 0.985 221 E CA 1.445 57.853 56.400 0.012 0.000 0.801 221 E CB -0.153 29.551 29.700 0.006 0.000 0.750 221 E HN 0.483 nan 8.360 nan 0.000 0.452 222 S N 0.149 115.851 115.700 0.003 0.000 2.428 222 S HA -0.019 4.454 4.470 0.006 0.000 0.230 222 S C 1.896 176.502 174.600 0.009 0.000 1.014 222 S CA 0.522 58.721 58.200 -0.002 0.000 0.957 222 S CB -0.179 63.009 63.200 -0.019 0.000 0.784 222 S HN 0.145 nan 8.310 nan 0.000 0.499 223 L N 0.719 121.956 121.223 0.022 0.000 2.307 223 L HA 0.281 4.625 4.340 0.006 0.000 0.211 223 L C 2.776 179.671 176.870 0.041 0.000 1.099 223 L CA 0.762 55.626 54.840 0.041 0.000 0.816 223 L CB -0.455 41.642 42.059 0.064 0.000 0.952 223 L HN 0.443 nan 8.230 nan 0.000 0.455 224 A N -0.214 122.626 122.820 0.033 0.000 2.235 224 A HA 0.181 4.505 4.320 0.006 0.000 0.208 224 A C 2.196 179.794 177.584 0.022 0.000 1.172 224 A CA 1.077 53.133 52.037 0.031 0.000 0.786 224 A CB -0.328 18.689 19.000 0.028 0.000 0.804 224 A HN 0.348 nan 8.150 nan 0.000 0.479 225 A N -0.488 122.343 122.820 0.018 0.000 2.044 225 A HA 0.425 4.748 4.320 0.006 0.000 0.213 225 A C 0.929 178.520 177.584 0.011 0.000 1.169 225 A CA -0.133 51.912 52.037 0.012 0.000 0.724 225 A CB -0.204 18.800 19.000 0.007 0.000 0.840 225 A HN 0.421 nan 8.150 nan 0.000 0.463 226 L N 0.340 121.573 121.223 0.016 0.000 2.467 226 L HA 0.388 4.732 4.340 0.006 0.000 0.270 226 L C 0.799 177.675 176.870 0.010 0.000 1.205 226 L CA -0.058 54.790 54.840 0.014 0.000 0.828 226 L CB 0.192 42.266 42.059 0.025 0.000 1.101 226 L HN 0.310 nan 8.230 nan 0.000 0.479 227 K N 2.305 122.704 120.400 -0.002 0.000 2.123 227 K HA 0.587 4.911 4.320 0.006 0.000 0.248 227 K C -2.563 174.026 176.600 -0.019 0.000 0.969 227 K CA -1.846 54.436 56.287 -0.008 0.000 0.882 227 K CB 0.085 32.576 32.500 -0.015 0.000 1.080 227 K HN 0.391 nan 8.250 nan 0.000 0.441 228 P HA 0.109 nan 4.420 nan 0.000 0.261 228 P C 0.178 177.427 177.300 -0.086 0.000 1.183 228 P CA 0.556 63.645 63.100 -0.018 0.000 0.761 228 P CB 1.144 32.846 31.700 0.003 0.000 0.785 229 A N 2.623 125.335 122.820 -0.180 0.000 1.984 229 A HA 0.042 4.365 4.320 0.006 0.000 0.214 229 A C 1.115 178.327 177.584 -0.620 0.000 1.173 229 A CA 0.938 52.700 52.037 -0.458 0.000 0.673 229 A CB -0.712 17.866 19.000 -0.703 0.000 0.830 229 A HN 0.529 nan 8.150 nan 0.000 0.453 230 F N -0.901 119.039 119.950 -0.016 0.000 2.682 230 F HA 0.349 4.880 4.527 0.006 0.000 0.308 230 F C 0.520 176.304 175.800 -0.027 0.000 1.093 230 F CA -0.161 57.822 58.000 -0.029 0.000 1.244 230 F CB 0.668 39.625 39.000 -0.073 0.000 1.052 230 F HN 0.165 nan 8.300 nan 0.000 0.573 231 N N 0.250 119.002 118.700 0.088 0.000 3.153 231 N HA 0.136 4.880 4.740 0.006 0.000 0.208 231 N C -2.567 172.957 175.510 0.023 0.000 1.462 231 N CA -0.888 52.196 53.050 0.055 0.000 0.754 231 N CB 1.083 39.605 38.487 0.058 0.000 1.558 231 N HN -0.183 nan 8.380 nan 0.000 0.605 232 P HA -0.118 nan 4.420 nan 0.000 0.216 232 P C -0.209 177.095 177.300 0.006 0.000 1.157 232 P CA 1.452 64.552 63.100 -0.000 0.000 0.880 232 P CB 0.251 31.948 31.700 -0.004 0.000 0.791 233 K N 0.172 120.577 120.400 0.008 0.000 2.278 233 K HA 0.374 4.697 4.320 0.006 0.000 0.237 233 K C 0.231 176.837 176.600 0.010 0.000 1.229 233 K CA 0.286 56.578 56.287 0.008 0.000 1.155 233 K CB -0.960 31.545 32.500 0.007 0.000 1.590 233 K HN 0.198 nan 8.250 nan 0.000 0.290 234 G N 0.902 109.709 108.800 0.011 0.000 2.842 234 G HA2 -0.118 3.846 3.960 0.006 0.000 0.242 234 G HA3 -0.118 3.846 3.960 0.006 0.000 0.242 234 G C -0.081 174.828 174.900 0.016 0.000 1.135 234 G CA -0.526 44.581 45.100 0.012 0.000 1.048 234 G HN 0.661 nan 8.290 nan 0.000 0.530 235 G N -1.126 107.686 108.800 0.021 0.000 2.605 235 G HA2 0.920 4.884 3.960 0.006 0.000 0.296 235 G HA3 0.920 4.884 3.960 0.006 0.000 0.296 235 G C 0.612 175.532 174.900 0.033 0.000 1.304 235 G CA 0.591 45.708 45.100 0.030 0.000 0.941 235 G HN 1.289 nan 8.290 nan 0.000 0.475 236 T N -3.301 111.277 114.554 0.041 0.000 2.989 236 T HA 0.123 4.476 4.350 0.006 0.000 0.250 236 T C 0.673 175.416 174.700 0.072 0.000 0.981 236 T CA 0.241 62.370 62.100 0.048 0.000 0.980 236 T CB -0.001 68.890 68.868 0.039 0.000 1.133 236 T HN 0.392 nan 8.240 nan 0.000 0.489 237 V N 4.701 124.665 119.914 0.084 0.000 2.403 237 V HA 0.387 4.511 4.120 0.006 0.000 0.265 237 V C 0.880 177.074 176.094 0.167 0.000 1.034 237 V CA 0.035 62.418 62.300 0.138 0.000 1.036 237 V CB -0.715 31.170 31.823 0.104 0.000 1.032 237 V HN 0.762 nan 8.190 nan 0.000 0.478 238 T N 1.950 116.597 114.554 0.154 0.000 2.949 238 T HA 0.673 5.027 4.350 0.006 0.000 0.287 238 T C 1.267 176.055 174.700 0.147 0.000 1.034 238 T CA -0.154 62.005 62.100 0.098 0.000 1.018 238 T CB 2.003 70.916 68.868 0.075 0.000 1.135 238 T HN 0.533 nan 8.240 nan 0.000 0.532 239 A N 0.506 123.373 122.820 0.078 0.000 2.024 239 A HA 0.140 4.463 4.320 0.006 0.000 0.220 239 A C 2.301 179.977 177.584 0.153 0.000 1.164 239 A CA 1.832 53.936 52.037 0.111 0.000 0.643 239 A CB -1.588 17.440 19.000 0.048 0.000 0.806 239 A HN 1.106 nan 8.150 nan 0.000 0.451 240 G N -0.830 108.054 108.800 0.139 0.000 2.421 240 G HA2 -0.071 3.892 3.960 0.006 0.000 0.217 240 G HA3 -0.071 3.892 3.960 0.006 0.000 0.217 240 G C 1.506 176.527 174.900 0.202 0.000 1.143 240 G CA 1.675 46.872 45.100 0.161 0.000 0.784 240 G HN 0.743 nan 8.290 nan 0.000 0.541 241 T N -2.169 112.517 114.554 0.221 0.000 3.086 241 T HA 0.390 4.744 4.350 0.006 0.000 0.250 241 T C 0.839 175.733 174.700 0.324 0.000 1.074 241 T CA -0.054 62.202 62.100 0.259 0.000 0.988 241 T CB 0.350 69.367 68.868 0.247 0.000 0.988 241 T HN 0.010 nan 8.240 nan 0.000 0.530 242 S N 2.235 118.139 115.700 0.340 0.000 2.651 242 S HA 0.619 5.093 4.470 0.006 0.000 0.291 242 S C 0.286 174.963 174.600 0.129 0.000 1.141 242 S CA -0.833 57.592 58.200 0.375 0.000 1.027 242 S CB 1.571 65.145 63.200 0.623 0.000 1.043 242 S HN 0.702 nan 8.310 nan 0.000 0.530 243 S N 1.773 117.437 115.700 -0.060 0.000 2.576 243 S HA 0.196 4.670 4.470 0.006 0.000 0.272 243 S C -0.300 174.329 174.600 0.049 0.000 1.352 243 S CA -0.602 57.579 58.200 -0.032 0.000 1.021 243 S CB 0.009 63.154 63.200 -0.092 0.000 0.887 243 S HN 0.678 nan 8.310 nan 0.000 0.542 244 Q N 0.484 120.308 119.800 0.039 0.000 2.230 244 Q HA 0.434 4.777 4.340 0.006 0.000 0.248 244 Q C -0.487 175.494 176.000 -0.033 0.000 0.915 244 Q CA -0.508 55.312 55.803 0.027 0.000 0.900 244 Q CB 1.211 29.966 28.738 0.028 0.000 1.229 244 Q HN 0.655 nan 8.270 nan 0.000 0.439 245 I N 2.461 123.001 120.570 -0.049 0.000 2.483 245 I HA 0.060 4.233 4.170 0.006 0.000 0.291 245 I C -0.255 175.774 176.117 -0.147 0.000 1.112 245 I CA 0.444 61.664 61.300 -0.133 0.000 1.350 245 I CB 0.034 37.984 38.000 -0.083 0.000 1.419 245 I HN 0.447 nan 8.210 nan 0.000 0.523 246 T N 4.260 118.686 114.554 -0.213 0.000 2.893 246 T HA 0.295 4.648 4.350 0.006 0.000 0.293 246 T C -0.719 173.817 174.700 -0.272 0.000 1.027 246 T CA -0.817 61.164 62.100 -0.199 0.000 0.988 246 T CB 1.666 70.446 68.868 -0.146 0.000 1.043 246 T HN 0.323 nan 8.240 nan 0.000 0.461 247 D N 1.649 121.864 120.400 -0.308 0.000 2.232 247 D HA 0.606 5.249 4.640 0.006 0.000 0.242 247 D C 0.255 176.321 176.300 -0.389 0.000 1.093 247 D CA -0.014 53.698 54.000 -0.479 0.000 0.845 247 D CB 1.674 41.955 40.800 -0.865 0.000 1.124 247 D HN 0.839 nan 8.370 nan 0.000 0.467 248 G N -0.354 108.244 108.800 -0.338 0.000 2.519 248 G HA2 0.603 4.567 3.960 0.006 0.000 0.292 248 G HA3 0.603 4.567 3.960 0.006 0.000 0.292 248 G C -1.868 172.940 174.900 -0.152 0.000 1.507 248 G CA -0.613 44.327 45.100 -0.267 0.000 0.806 248 G HN 0.557 nan 8.290 nan 0.000 0.523 249 A N -0.158 122.608 122.820 -0.090 0.000 2.454 249 A HA 0.980 5.303 4.320 0.006 0.000 0.302 249 A C -0.030 177.557 177.584 0.004 0.000 1.079 249 A CA 0.029 52.077 52.037 0.018 0.000 0.731 249 A CB 1.868 20.984 19.000 0.193 0.000 1.299 249 A HN 2.227 nan 8.150 nan 0.000 0.413 250 S N -0.323 115.359 115.700 -0.030 0.000 2.538 250 S HA 0.686 5.159 4.470 0.006 0.000 0.288 250 S C -0.652 173.948 174.600 -0.000 0.000 1.108 250 S CA -0.667 57.533 58.200 -0.000 0.000 0.971 250 S CB 0.935 64.186 63.200 0.083 0.000 1.041 250 S HN 1.504 nan 8.310 nan 0.000 0.483 251 C N 3.885 123.240 119.300 0.092 0.000 2.719 251 C HA 0.911 5.374 4.460 0.006 0.000 0.327 251 C C -0.895 174.233 174.990 0.230 0.000 1.238 251 C CA -0.707 58.441 59.018 0.216 0.000 1.727 251 C CB 1.414 29.309 27.740 0.259 0.000 2.256 251 C HN 1.076 nan 8.230 nan 0.000 0.489 252 M N 4.265 124.014 119.600 0.248 0.000 2.319 252 M HA 0.434 4.918 4.480 0.006 0.000 0.265 252 M C -1.784 174.643 176.300 0.211 0.000 1.038 252 M CA -0.192 55.257 55.300 0.249 0.000 0.946 252 M CB 1.087 33.839 32.600 0.253 0.000 1.984 252 M HN 0.614 nan 8.290 nan 0.000 0.482 253 I N 4.969 125.645 120.570 0.177 0.000 2.371 253 I HA 0.488 4.662 4.170 0.006 0.000 0.290 253 I C -0.592 175.622 176.117 0.161 0.000 1.028 253 I CA -0.672 60.724 61.300 0.160 0.000 1.345 253 I CB 1.197 39.268 38.000 0.118 0.000 1.407 253 I HN 0.344 nan 8.210 nan 0.000 0.501 254 V N 7.404 127.429 119.914 0.185 0.000 2.876 254 V HA 0.658 4.781 4.120 0.006 0.000 0.312 254 V C -0.109 176.092 176.094 0.179 0.000 1.085 254 V CA -0.632 61.765 62.300 0.162 0.000 0.945 254 V CB 1.983 33.889 31.823 0.138 0.000 1.017 254 V HN 0.861 nan 8.190 nan 0.000 0.428 255 M N 1.489 121.166 119.600 0.127 0.000 2.949 255 M HA 0.639 5.123 4.480 0.006 0.000 0.270 255 M C -0.610 175.737 176.300 0.078 0.000 1.221 255 M CA -0.640 54.737 55.300 0.130 0.000 0.818 255 M CB 2.111 34.784 32.600 0.121 0.000 1.635 255 M HN 0.562 nan 8.290 nan 0.000 0.492 256 S N 0.748 116.492 115.700 0.073 0.000 2.585 256 S HA 0.580 5.053 4.470 0.006 0.000 0.273 256 S C 1.008 175.631 174.600 0.039 0.000 1.339 256 S CA -0.125 58.101 58.200 0.044 0.000 1.028 256 S CB 1.285 64.511 63.200 0.045 0.000 0.906 256 S HN 0.987 nan 8.310 nan 0.000 0.528 257 A N 1.019 123.854 122.820 0.026 0.000 1.972 257 A HA -0.097 4.227 4.320 0.006 0.000 0.219 257 A C 2.232 179.830 177.584 0.023 0.000 1.169 257 A CA 1.736 53.786 52.037 0.023 0.000 0.635 257 A CB -1.008 18.000 19.000 0.014 0.000 0.810 257 A HN 0.858 nan 8.150 nan 0.000 0.446 258 Q N 0.037 119.851 119.800 0.023 0.000 1.967 258 Q HA -0.185 4.158 4.340 0.006 0.000 0.202 258 Q C 2.183 178.199 176.000 0.026 0.000 0.985 258 Q CA 2.238 58.055 55.803 0.022 0.000 0.839 258 Q CB -0.356 28.395 28.738 0.022 0.000 0.906 258 Q HN 0.450 nan 8.270 nan 0.000 0.423 259 R N -0.042 120.478 120.500 0.034 0.000 2.241 259 R HA 0.021 4.364 4.340 0.006 0.000 0.224 259 R C 1.644 177.965 176.300 0.035 0.000 1.101 259 R CA 1.416 57.538 56.100 0.036 0.000 0.995 259 R CB -0.742 29.586 30.300 0.048 0.000 0.870 259 R HN 0.361 nan 8.270 nan 0.000 0.463 260 A N 0.082 122.923 122.820 0.036 0.000 1.878 260 A HA -0.034 4.290 4.320 0.006 0.000 0.213 260 A C 2.042 179.641 177.584 0.026 0.000 1.192 260 A CA 1.155 53.213 52.037 0.034 0.000 0.619 260 A CB -0.422 18.600 19.000 0.036 0.000 0.837 260 A HN 0.325 nan 8.150 nan 0.000 0.446 261 K N -0.217 120.196 120.400 0.022 0.000 2.152 261 K HA -0.187 4.137 4.320 0.006 0.000 0.206 261 K C 1.143 177.753 176.600 0.016 0.000 1.048 261 K CA 1.592 57.889 56.287 0.017 0.000 0.933 261 K CB -0.167 32.342 32.500 0.015 0.000 0.721 261 K HN 0.449 nan 8.250 nan 0.000 0.447 262 D N 0.649 121.060 120.400 0.018 0.000 2.144 262 D HA -0.141 4.502 4.640 0.006 0.000 0.200 262 D C 1.658 177.968 176.300 0.016 0.000 0.978 262 D CA 0.985 54.995 54.000 0.016 0.000 0.833 262 D CB 0.046 40.856 40.800 0.018 0.000 0.961 262 D HN 0.277 nan 8.370 nan 0.000 0.470 263 L N 0.006 121.240 121.223 0.019 0.000 2.599 263 L HA 0.143 4.487 4.340 0.006 0.000 0.230 263 L C 1.392 178.272 176.870 0.016 0.000 1.141 263 L CA 0.188 55.038 54.840 0.018 0.000 0.877 263 L CB -0.322 41.750 42.059 0.022 0.000 1.009 263 L HN 0.037 nan 8.230 nan 0.000 0.447 264 G N 1.877 110.687 108.800 0.015 0.000 2.258 264 G HA2 -0.297 3.667 3.960 0.006 0.000 0.274 264 G HA3 -0.297 3.667 3.960 0.006 0.000 0.274 264 G C 0.273 175.181 174.900 0.014 0.000 1.021 264 G CA 0.675 45.783 45.100 0.013 0.000 0.798 264 G HN 0.475 nan 8.290 nan 0.000 0.507 265 L N -2.362 118.871 121.223 0.018 0.000 2.282 265 L HA 0.900 5.244 4.340 0.006 0.000 0.288 265 L C 0.188 177.070 176.870 0.020 0.000 1.033 265 L CA -1.302 53.550 54.840 0.019 0.000 0.807 265 L CB 1.464 43.537 42.059 0.023 0.000 1.209 265 L HN -0.015 nan 8.230 nan 0.000 0.423 266 E N 4.831 125.041 120.200 0.017 0.000 2.417 266 E HA 0.263 4.616 4.350 0.006 0.000 0.261 266 E C -2.196 174.416 176.600 0.019 0.000 1.000 266 E CA -1.078 55.331 56.400 0.015 0.000 0.919 266 E CB 0.476 30.183 29.700 0.010 0.000 0.955 266 E HN 0.526 nan 8.360 nan 0.000 0.455 267 P HA -0.016 nan 4.420 nan 0.000 0.270 267 P C -0.020 177.292 177.300 0.020 0.000 1.223 267 P CA -0.315 62.800 63.100 0.026 0.000 0.785 267 P CB 0.583 32.297 31.700 0.023 0.000 0.923 268 L N 1.058 122.299 121.223 0.029 0.000 2.357 268 L HA 0.493 4.836 4.340 0.006 0.000 0.211 268 L C 0.467 177.337 176.870 0.000 0.000 1.075 268 L CA 1.179 56.027 54.840 0.013 0.000 0.830 268 L CB -0.417 41.657 42.059 0.026 0.000 0.996 268 L HN 0.512 nan 8.230 nan 0.000 0.467 269 A N -2.053 120.789 122.820 0.037 0.000 2.483 269 A HA 0.661 4.984 4.320 0.006 0.000 0.294 269 A C -1.738 175.914 177.584 0.113 0.000 1.077 269 A CA -0.250 51.830 52.037 0.071 0.000 0.633 269 A CB 0.786 19.844 19.000 0.096 0.000 1.318 269 A HN -0.172 nan 8.150 nan 0.000 0.455 270 V N 0.903 120.892 119.914 0.125 0.000 2.668 270 V HA 0.392 4.516 4.120 0.006 0.000 0.304 270 V C -0.521 175.585 176.094 0.020 0.000 1.071 270 V CA -0.257 62.081 62.300 0.064 0.000 0.894 270 V CB 1.729 33.557 31.823 0.008 0.000 1.008 270 V HN 0.740 nan 8.190 nan 0.000 0.425 271 I N 4.292 124.821 120.570 -0.068 0.000 2.471 271 I HA 0.309 4.483 4.170 0.006 0.000 0.286 271 I C 1.294 177.318 176.117 -0.156 0.000 1.079 271 I CA 0.276 61.431 61.300 -0.242 0.000 1.398 271 I CB 0.837 38.667 38.000 -0.284 0.000 1.403 271 I HN 0.713 nan 8.210 nan 0.000 0.530 272 R N 3.784 124.193 120.500 -0.152 0.000 2.221 272 R HA 0.129 4.473 4.340 0.006 0.000 0.195 272 R C 0.021 176.262 176.300 -0.098 0.000 0.956 272 R CA 0.442 56.497 56.100 -0.074 0.000 1.064 272 R CB 0.582 30.892 30.300 0.016 0.000 1.049 272 R HN 0.789 nan 8.270 nan 0.000 0.534 273 S N -0.448 115.163 115.700 -0.149 0.000 2.537 273 S HA 0.537 5.010 4.470 0.006 0.000 0.270 273 S C -0.771 173.682 174.600 -0.244 0.000 1.142 273 S CA -1.015 57.089 58.200 -0.159 0.000 0.870 273 S CB 2.095 65.239 63.200 -0.095 0.000 1.112 273 S HN 0.061 nan 8.310 nan 0.000 0.466 274 M N 1.719 121.142 119.600 -0.295 0.000 2.457 274 M HA 0.842 5.326 4.480 0.006 0.000 0.300 274 M C -0.800 175.342 176.300 -0.264 0.000 1.141 274 M CA -0.605 54.410 55.300 -0.476 0.000 0.901 274 M CB 2.527 34.542 32.600 -0.975 0.000 1.687 274 M HN 1.091 nan 8.290 nan 0.000 0.449 275 A N 1.666 124.415 122.820 -0.118 0.000 2.566 275 A HA 0.856 5.180 4.320 0.006 0.000 0.297 275 A C -1.432 176.182 177.584 0.050 0.000 1.059 275 A CA -0.780 51.238 52.037 -0.032 0.000 0.691 275 A CB 1.592 20.570 19.000 -0.037 0.000 1.282 275 A HN 0.898 nan 8.150 nan 0.000 0.401 276 V N -1.383 118.549 119.914 0.030 0.000 2.789 276 V HA 1.028 5.151 4.120 0.006 0.000 0.311 276 V C -0.115 175.983 176.094 0.006 0.000 1.073 276 V CA -0.117 62.201 62.300 0.031 0.000 0.921 276 V CB 0.940 32.788 31.823 0.042 0.000 1.009 276 V HN 2.381 nan 8.190 nan 0.000 0.426 277 A N 2.464 125.284 122.820 -0.001 0.000 2.569 277 A HA 1.064 5.388 4.320 0.006 0.000 0.290 277 A C -0.105 177.479 177.584 -0.000 0.000 1.136 277 A CA -0.343 51.692 52.037 -0.004 0.000 0.710 277 A CB 1.747 20.740 19.000 -0.011 0.000 1.303 277 A HN 2.045 nan 8.150 nan 0.000 0.413 278 G N -0.988 107.817 108.800 0.007 0.000 2.481 278 G HA2 0.772 4.735 3.960 0.006 0.000 0.315 278 G HA3 0.772 4.735 3.960 0.006 0.000 0.315 278 G C -0.556 174.364 174.900 0.032 0.000 1.231 278 G CA 0.025 45.134 45.100 0.014 0.000 0.968 278 G HN 1.976 nan 8.290 nan 0.000 0.482 279 V N -2.101 117.838 119.914 0.041 0.000 3.156 279 V HA 0.643 4.767 4.120 0.006 0.000 0.310 279 V C -1.021 175.102 176.094 0.049 0.000 1.234 279 V CA -1.359 60.982 62.300 0.069 0.000 1.065 279 V CB 1.891 33.785 31.823 0.119 0.000 1.088 279 V HN 0.566 nan 8.190 nan 0.000 0.451 280 D N 1.659 122.088 120.400 0.049 0.000 2.389 280 D HA 0.281 4.925 4.640 0.006 0.000 0.247 280 D C -1.868 174.448 176.300 0.026 0.000 1.128 280 D CA -1.059 52.959 54.000 0.030 0.000 0.884 280 D CB 1.867 42.679 40.800 0.020 0.000 1.194 280 D HN 0.389 nan 8.370 nan 0.000 0.441 281 P HA -0.202 nan 4.420 nan 0.000 0.216 281 P C 1.189 178.491 177.300 0.003 0.000 1.150 281 P CA 1.550 64.655 63.100 0.009 0.000 0.843 281 P CB 0.225 31.930 31.700 0.008 0.000 0.787 282 A N -0.076 122.745 122.820 0.001 0.000 1.948 282 A HA -0.158 4.166 4.320 0.006 0.000 0.220 282 A C 1.675 179.251 177.584 -0.014 0.000 1.177 282 A CA 1.805 53.836 52.037 -0.011 0.000 0.636 282 A CB -1.356 17.637 19.000 -0.012 0.000 0.815 282 A HN 0.401 nan 8.150 nan 0.000 0.449 283 I N -3.502 117.070 120.570 0.003 0.000 3.176 283 I HA 0.295 4.469 4.170 0.006 0.000 0.339 283 I C 1.070 177.223 176.117 0.061 0.000 1.505 283 I CA -0.180 61.131 61.300 0.018 0.000 0.969 283 I CB 0.273 38.274 38.000 0.002 0.000 1.636 283 I HN 0.230 nan 8.210 nan 0.000 0.523 284 M N 0.547 120.172 119.600 0.042 0.000 2.255 284 M HA 0.020 4.504 4.480 0.006 0.000 0.259 284 M C 1.809 178.147 176.300 0.064 0.000 1.071 284 M CA 2.274 57.602 55.300 0.048 0.000 1.074 284 M CB -1.585 31.028 32.600 0.021 0.000 1.384 284 M HN 0.282 nan 8.290 nan 0.000 0.415 285 G N -1.176 107.668 108.800 0.073 0.000 2.501 285 G HA2 -0.253 3.711 3.960 0.006 0.000 0.220 285 G HA3 -0.253 3.711 3.960 0.006 0.000 0.220 285 G C 1.199 176.150 174.900 0.085 0.000 1.114 285 G CA 0.554 45.697 45.100 0.073 0.000 0.757 285 G HN 0.653 nan 8.290 nan 0.000 0.559 286 Y N 1.921 122.203 120.300 -0.031 0.000 2.490 286 Y HA 0.257 4.811 4.550 0.006 0.000 0.281 286 Y C 2.353 178.242 175.900 -0.018 0.000 1.174 286 Y CA -0.304 57.777 58.100 -0.032 0.000 1.295 286 Y CB -0.123 38.337 38.460 -0.000 0.000 1.062 286 Y HN 0.090 nan 8.280 nan 0.000 0.522 287 G N 1.125 109.924 108.800 -0.001 0.000 2.442 287 G HA2 -0.245 3.719 3.960 0.006 0.000 0.219 287 G HA3 -0.245 3.719 3.960 0.006 0.000 0.219 287 G C -0.510 174.321 174.900 -0.116 0.000 1.141 287 G CA 0.759 45.831 45.100 -0.045 0.000 0.763 287 G HN 0.339 nan 8.290 nan 0.000 0.554 288 P HA -0.133 nan 4.420 nan 0.000 0.215 288 P C 2.354 179.546 177.300 -0.180 0.000 1.157 288 P CA 1.604 64.623 63.100 -0.136 0.000 0.874 288 P CB -0.255 31.372 31.700 -0.121 0.000 0.790 289 V N -0.234 119.487 119.914 -0.322 0.000 2.282 289 V HA -0.151 3.972 4.120 0.006 0.000 0.249 289 V C -0.757 175.216 176.094 -0.202 0.000 1.057 289 V CA 2.669 64.778 62.300 -0.319 0.000 1.032 289 V CB -2.187 29.290 31.823 -0.577 0.000 0.645 289 V HN 0.131 nan 8.190 nan 0.000 0.447 290 P HA -0.022 nan 4.420 nan 0.000 0.216 290 P C 1.928 179.192 177.300 -0.060 0.000 1.153 290 P CA 2.248 65.298 63.100 -0.083 0.000 0.848 290 P CB -0.356 31.318 31.700 -0.044 0.000 0.787 291 A N -0.978 121.804 122.820 -0.062 0.000 1.933 291 A HA -0.163 4.160 4.320 0.006 0.000 0.218 291 A C 2.201 179.763 177.584 -0.036 0.000 1.175 291 A CA 2.316 54.331 52.037 -0.037 0.000 0.628 291 A CB -1.863 17.120 19.000 -0.027 0.000 0.814 291 A HN 0.146 nan 8.150 nan 0.000 0.444 292 T N -0.093 114.430 114.554 -0.051 0.000 2.701 292 T HA -0.163 4.190 4.350 0.006 0.000 0.263 292 T C 2.073 176.748 174.700 -0.040 0.000 1.040 292 T CA 1.657 63.732 62.100 -0.041 0.000 1.147 292 T CB -0.300 68.538 68.868 -0.051 0.000 0.865 292 T HN 0.601 nan 8.240 nan 0.000 0.426 293 Q N 0.552 120.323 119.800 -0.049 0.000 2.152 293 Q HA -0.148 4.196 4.340 0.006 0.000 0.206 293 Q C 2.337 178.316 176.000 -0.035 0.000 0.985 293 Q CA 1.391 57.170 55.803 -0.040 0.000 0.863 293 Q CB -0.145 28.571 28.738 -0.038 0.000 0.904 293 Q HN 0.413 nan 8.270 nan 0.000 0.422 294 K N -0.049 120.330 120.400 -0.034 0.000 2.155 294 K HA -0.084 4.240 4.320 0.006 0.000 0.203 294 K C 1.942 178.519 176.600 -0.039 0.000 1.052 294 K CA 0.938 57.205 56.287 -0.033 0.000 0.948 294 K CB -0.026 32.456 32.500 -0.029 0.000 0.728 294 K HN 0.170 nan 8.250 nan 0.000 0.448 295 A N 1.180 123.976 122.820 -0.040 0.000 1.897 295 A HA -0.064 4.260 4.320 0.006 0.000 0.215 295 A C 2.032 179.590 177.584 -0.042 0.000 1.181 295 A CA 0.960 52.969 52.037 -0.047 0.000 0.620 295 A CB -0.508 18.470 19.000 -0.038 0.000 0.821 295 A HN 0.268 nan 8.150 nan 0.000 0.443 296 L N -0.621 120.580 121.223 -0.037 0.000 2.083 296 L HA -0.194 4.149 4.340 0.006 0.000 0.209 296 L C 2.604 179.447 176.870 -0.044 0.000 1.083 296 L CA 1.954 56.769 54.840 -0.041 0.000 0.752 296 L CB -0.477 41.556 42.059 -0.044 0.000 0.899 296 L HN 0.461 nan 8.230 nan 0.000 0.433 297 K N 0.528 120.903 120.400 -0.040 0.000 2.057 297 K HA -0.137 4.186 4.320 0.006 0.000 0.206 297 K C 2.294 178.871 176.600 -0.037 0.000 1.050 297 K CA 1.120 57.384 56.287 -0.038 0.000 0.935 297 K CB 0.064 32.545 32.500 -0.032 0.000 0.715 297 K HN 0.158 nan 8.250 nan 0.000 0.439 298 R N -0.394 120.081 120.500 -0.041 0.000 2.148 298 R HA -0.016 4.328 4.340 0.006 0.000 0.227 298 R C 1.919 178.196 176.300 -0.039 0.000 1.103 298 R CA 1.027 57.101 56.100 -0.044 0.000 0.983 298 R CB -0.041 30.224 30.300 -0.058 0.000 0.874 298 R HN 0.187 nan 8.270 nan 0.000 0.451 299 A N 0.267 123.065 122.820 -0.036 0.000 2.251 299 A HA 0.217 4.540 4.320 0.006 0.000 0.209 299 A C 1.199 178.770 177.584 -0.021 0.000 1.187 299 A CA 0.514 52.541 52.037 -0.017 0.000 0.823 299 A CB -0.003 18.996 19.000 -0.002 0.000 0.846 299 A HN 0.372 nan 8.150 nan 0.000 0.486 300 G N -0.371 108.407 108.800 -0.036 0.000 2.338 300 G HA2 -0.208 3.755 3.960 0.006 0.000 0.296 300 G HA3 -0.208 3.755 3.960 0.006 0.000 0.296 300 G C -0.192 174.661 174.900 -0.078 0.000 1.040 300 G CA 0.851 45.924 45.100 -0.045 0.000 1.004 300 G HN 0.551 nan 8.290 nan 0.000 0.509 301 L N -0.774 120.391 121.223 -0.096 0.000 2.393 301 L HA 0.547 4.891 4.340 0.006 0.000 0.260 301 L C -0.151 176.645 176.870 -0.122 0.000 1.002 301 L CA -1.407 53.338 54.840 -0.157 0.000 0.818 301 L CB 1.770 43.695 42.059 -0.224 0.000 1.369 301 L HN 0.037 nan 8.230 nan 0.000 0.412 302 N N 0.971 119.589 118.700 -0.137 0.000 2.492 302 N HA 0.222 4.965 4.740 0.006 0.000 0.289 302 N C 0.583 176.036 175.510 -0.096 0.000 1.133 302 N CA -0.664 52.328 53.050 -0.097 0.000 0.961 302 N CB 1.654 40.088 38.487 -0.088 0.000 1.186 302 N HN 0.647 nan 8.380 nan 0.000 0.493 303 M N 1.921 121.481 119.600 -0.067 0.000 2.260 303 M HA -0.115 4.368 4.480 0.006 0.000 0.261 303 M C 1.532 177.795 176.300 -0.061 0.000 1.066 303 M CA 1.431 56.699 55.300 -0.054 0.000 1.082 303 M CB -0.562 32.014 32.600 -0.039 0.000 1.388 303 M HN 0.731 nan 8.290 nan 0.000 0.419 304 A N -0.742 122.037 122.820 -0.069 0.000 2.014 304 A HA -0.102 4.222 4.320 0.006 0.000 0.218 304 A C 1.746 179.275 177.584 -0.091 0.000 1.163 304 A CA 1.606 53.601 52.037 -0.070 0.000 0.652 304 A CB -0.772 18.191 19.000 -0.062 0.000 0.808 304 A HN 0.568 nan 8.150 nan 0.000 0.449 305 D N -0.115 120.205 120.400 -0.134 0.000 2.348 305 D HA 0.023 4.667 4.640 0.006 0.000 0.216 305 D C 0.398 176.609 176.300 -0.148 0.000 0.970 305 D CA 0.499 54.374 54.000 -0.209 0.000 0.889 305 D CB -0.022 40.542 40.800 -0.393 0.000 0.912 305 D HN 0.431 nan 8.370 nan 0.000 0.524 306 I N 1.949 122.478 120.570 -0.068 0.000 2.396 306 I HA -0.026 4.147 4.170 0.006 0.000 0.289 306 I C 1.272 177.388 176.117 -0.001 0.000 1.056 306 I CA -0.279 61.043 61.300 0.037 0.000 1.365 306 I CB 1.132 39.155 38.000 0.038 0.000 1.407 306 I HN -0.273 nan 8.210 nan 0.000 0.509 307 D N 5.661 126.089 120.400 0.046 0.000 2.120 307 D HA 0.001 4.644 4.640 0.006 0.000 0.202 307 D C -0.048 175.913 176.300 -0.565 0.000 0.972 307 D CA 1.705 55.581 54.000 -0.208 0.000 0.837 307 D CB 0.252 41.035 40.800 -0.028 0.000 0.989 307 D HN 0.227 nan 8.370 nan 0.000 0.469 308 F N -0.170 119.806 119.950 0.043 0.000 2.551 308 F HA 0.489 5.018 4.527 0.005 0.000 0.316 308 F C -0.021 175.789 175.800 0.017 0.000 1.089 308 F CA -0.891 57.116 58.000 0.012 0.000 0.915 308 F CB 1.992 40.979 39.000 -0.022 0.000 1.186 308 F HN -0.350 nan 8.300 nan 0.000 0.456 309 I N 2.162 122.832 120.570 0.165 0.000 2.545 309 I HA 0.379 4.553 4.170 0.006 0.000 0.292 309 I C -0.847 175.322 176.117 0.086 0.000 1.040 309 I CA -0.750 60.612 61.300 0.104 0.000 1.068 309 I CB 2.040 40.078 38.000 0.063 0.000 1.251 309 I HN 0.427 nan 8.210 nan 0.000 0.424 310 E N 5.933 126.169 120.200 0.061 0.000 2.255 310 E HA 0.310 4.663 4.350 0.006 0.000 0.245 310 E C -1.377 175.243 176.600 0.034 0.000 0.909 310 E CA -0.746 55.675 56.400 0.035 0.000 0.747 310 E CB 2.169 31.866 29.700 -0.005 0.000 1.215 310 E HN 0.310 nan 8.360 nan 0.000 0.424 311 L N 4.166 125.416 121.223 0.045 0.000 2.277 311 L HA 0.375 4.718 4.340 0.006 0.000 0.284 311 L C -0.299 176.588 176.870 0.027 0.000 1.028 311 L CA -0.610 54.250 54.840 0.033 0.000 0.835 311 L CB 0.733 42.820 42.059 0.047 0.000 1.215 311 L HN 0.137 nan 8.230 nan 0.000 0.425 312 N N 3.354 122.046 118.700 -0.013 0.000 2.374 312 N HA -0.071 4.673 4.740 0.006 0.000 0.269 312 N C -0.487 174.983 175.510 -0.066 0.000 1.310 312 N CA 0.511 53.531 53.050 -0.049 0.000 0.877 312 N CB 0.299 38.729 38.487 -0.095 0.000 1.096 312 N HN 0.596 nan 8.380 nan 0.000 0.484 313 E N 2.638 122.821 120.200 -0.028 0.000 1.858 313 E HA 0.135 4.489 4.350 0.006 0.000 0.267 313 E C 0.484 176.995 176.600 -0.148 0.000 1.215 313 E CA -0.360 56.049 56.400 0.015 0.000 0.952 313 E CB 0.317 30.096 29.700 0.133 0.000 1.058 313 E HN 0.658 nan 8.360 nan 0.000 0.407 314 A N 3.991 126.655 122.820 -0.260 0.000 1.855 314 A HA 0.064 4.387 4.320 0.006 0.000 0.213 314 A C 0.186 177.248 177.584 -0.871 0.000 1.195 314 A CA 0.973 52.650 52.037 -0.600 0.000 0.610 314 A CB 0.247 18.940 19.000 -0.511 0.000 0.837 314 A HN 0.457 nan 8.150 nan 0.000 0.444 315 F N -4.090 115.872 119.950 0.019 0.000 2.628 315 F HA 0.576 5.107 4.527 0.006 0.000 0.309 315 F C 0.924 176.732 175.800 0.014 0.000 1.108 315 F CA -0.637 57.390 58.000 0.045 0.000 0.971 315 F CB 1.440 40.447 39.000 0.012 0.000 1.279 315 F HN 0.056 nan 8.300 nan 0.000 0.441 316 A N 1.410 124.377 122.820 0.245 0.000 2.019 316 A HA 0.079 4.403 4.320 0.006 0.000 0.219 316 A C 2.077 179.603 177.584 -0.097 0.000 1.164 316 A CA 1.908 53.963 52.037 0.030 0.000 0.644 316 A CB -0.900 18.213 19.000 0.188 0.000 0.805 316 A HN 0.900 nan 8.150 nan 0.000 0.449 317 A N -0.346 122.502 122.820 0.046 0.000 2.121 317 A HA -0.039 4.285 4.320 0.006 0.000 0.218 317 A C 2.008 179.569 177.584 -0.039 0.000 1.154 317 A CA 1.755 53.787 52.037 -0.007 0.000 0.679 317 A CB -0.267 18.731 19.000 -0.004 0.000 0.795 317 A HN 0.737 nan 8.150 nan 0.000 0.458 318 Q N -1.740 118.063 119.800 0.006 0.000 2.442 318 Q HA 0.508 4.852 4.340 0.006 0.000 0.228 318 Q C 1.802 177.742 176.000 -0.100 0.000 0.902 318 Q CA 1.059 56.850 55.803 -0.020 0.000 0.933 318 Q CB -0.649 28.145 28.738 0.094 0.000 1.071 318 Q HN 0.245 nan 8.270 nan 0.000 0.562 319 A N 1.647 124.380 122.820 -0.144 0.000 1.877 319 A HA -0.055 4.268 4.320 0.006 0.000 0.216 319 A C 2.149 179.556 177.584 -0.296 0.000 1.186 319 A CA 1.495 53.409 52.037 -0.204 0.000 0.620 319 A CB -0.911 17.956 19.000 -0.222 0.000 0.822 319 A HN 0.363 nan 8.150 nan 0.000 0.443 320 L N -0.597 120.360 121.223 -0.444 0.000 1.989 320 L HA -0.145 4.198 4.340 0.006 0.000 0.211 320 L C -0.380 176.379 176.870 -0.185 0.000 1.071 320 L CA 1.722 56.356 54.840 -0.343 0.000 0.749 320 L CB -1.544 40.316 42.059 -0.332 0.000 0.890 320 L HN 0.235 nan 8.230 nan 0.000 0.431 321 P HA -0.135 nan 4.420 nan 0.000 0.215 321 P C 1.971 179.183 177.300 -0.147 0.000 1.153 321 P CA 1.135 64.073 63.100 -0.270 0.000 0.853 321 P CB 0.058 31.375 31.700 -0.638 0.000 0.788 322 V N -0.566 119.265 119.914 -0.139 0.000 2.332 322 V HA -0.232 3.891 4.120 0.006 0.000 0.248 322 V C 2.380 178.428 176.094 -0.078 0.000 1.055 322 V CA 1.708 63.935 62.300 -0.121 0.000 1.038 322 V CB -1.224 30.524 31.823 -0.125 0.000 0.651 322 V HN 0.088 nan 8.190 nan 0.000 0.450 323 L N -0.525 120.660 121.223 -0.064 0.000 2.156 323 L HA -0.152 4.191 4.340 0.006 0.000 0.208 323 L C 2.523 179.389 176.870 -0.006 0.000 1.095 323 L CA 1.537 56.361 54.840 -0.027 0.000 0.770 323 L CB -0.534 41.517 42.059 -0.014 0.000 0.914 323 L HN 0.295 nan 8.230 nan 0.000 0.439 324 K N 0.507 120.909 120.400 0.003 0.000 2.025 324 K HA -0.175 4.149 4.320 0.006 0.000 0.207 324 K C 1.508 178.145 176.600 0.062 0.000 1.049 324 K CA 1.823 58.134 56.287 0.041 0.000 0.933 324 K CB 0.071 32.614 32.500 0.072 0.000 0.714 324 K HN 0.171 nan 8.250 nan 0.000 0.438 325 D N 0.560 121.014 120.400 0.091 0.000 2.219 325 D HA -0.089 4.554 4.640 0.006 0.000 0.205 325 D C 1.406 177.727 176.300 0.034 0.000 0.970 325 D CA 0.726 54.789 54.000 0.106 0.000 0.851 325 D CB 0.139 41.061 40.800 0.204 0.000 0.943 325 D HN 0.175 nan 8.370 nan 0.000 0.488 326 L N 0.284 121.506 121.223 -0.002 0.000 2.610 326 L HA 0.022 4.366 4.340 0.006 0.000 0.232 326 L C 0.076 176.941 176.870 -0.007 0.000 1.149 326 L CA 0.111 54.940 54.840 -0.020 0.000 0.872 326 L CB -0.104 41.934 42.059 -0.034 0.000 0.992 326 L HN -0.043 nan 8.230 nan 0.000 0.447 327 K N 0.178 120.582 120.400 0.007 0.000 3.244 327 K HA -0.147 4.176 4.320 0.006 0.000 0.270 327 K C 0.203 176.803 176.600 -0.000 0.000 1.016 327 K CA 0.914 57.205 56.287 0.007 0.000 0.754 327 K CB -2.101 30.400 32.500 0.002 0.000 1.326 327 K HN 0.361 nan 8.250 nan 0.000 0.465 328 V N -3.691 116.225 119.914 0.004 0.000 3.537 328 V HA 0.171 4.294 4.120 0.006 0.000 0.315 328 V C 1.497 177.601 176.094 0.016 0.000 1.541 328 V CA 0.034 62.335 62.300 0.002 0.000 1.160 328 V CB 0.043 31.864 31.823 -0.003 0.000 0.998 328 V HN 0.240 nan 8.190 nan 0.000 0.473 329 L N 1.768 123.004 121.223 0.021 0.000 2.083 329 L HA -0.077 4.267 4.340 0.006 0.000 0.209 329 L C 2.321 179.213 176.870 0.037 0.000 1.083 329 L CA 2.514 57.374 54.840 0.033 0.000 0.752 329 L CB -0.044 42.032 42.059 0.028 0.000 0.899 329 L HN 0.628 nan 8.230 nan 0.000 0.433 330 D N -1.081 119.334 120.400 0.025 0.000 2.363 330 D HA -0.126 4.517 4.640 0.006 0.000 0.226 330 D C 0.850 177.160 176.300 0.016 0.000 1.020 330 D CA 0.376 54.389 54.000 0.022 0.000 0.892 330 D CB 0.062 40.871 40.800 0.015 0.000 0.900 330 D HN 0.357 nan 8.370 nan 0.000 0.531 331 K N -0.097 120.311 120.400 0.014 0.000 2.447 331 K HA 0.203 4.527 4.320 0.006 0.000 0.205 331 K C 1.593 178.201 176.600 0.014 0.000 1.059 331 K CA -0.343 55.945 56.287 0.001 0.000 1.065 331 K CB 0.601 33.090 32.500 -0.019 0.000 0.885 331 K HN 0.138 nan 8.250 nan 0.000 0.545 332 M N 1.694 121.319 119.600 0.041 0.000 2.539 332 M HA -0.259 4.225 4.480 0.006 0.000 0.265 332 M C 1.249 177.584 176.300 0.057 0.000 1.064 332 M CA 1.926 57.268 55.300 0.070 0.000 1.077 332 M CB -0.202 32.466 32.600 0.113 0.000 1.246 332 M HN 0.123 nan 8.290 nan 0.000 0.470 333 N N 0.128 118.860 118.700 0.053 0.000 2.513 333 N HA -0.195 4.548 4.740 0.006 0.000 0.187 333 N C 1.343 176.876 175.510 0.038 0.000 1.056 333 N CA 1.230 54.306 53.050 0.044 0.000 0.907 333 N CB -0.325 38.185 38.487 0.039 0.000 0.954 333 N HN 0.588 nan 8.380 nan 0.000 0.445 334 E N 0.813 121.025 120.200 0.020 0.000 2.307 334 E HA -0.025 4.328 4.350 0.006 0.000 0.195 334 E C 0.417 176.994 176.600 -0.038 0.000 0.975 334 E CA 0.514 56.911 56.400 -0.005 0.000 0.878 334 E CB 0.342 30.024 29.700 -0.030 0.000 0.845 334 E HN 0.339 nan 8.360 nan 0.000 0.488 335 K N -0.738 119.645 120.400 -0.029 0.000 3.066 335 K HA 0.204 4.527 4.320 0.006 0.000 0.168 335 K C -1.139 175.486 176.600 0.041 0.000 1.076 335 K CA -0.207 56.042 56.287 -0.063 0.000 1.082 335 K CB 0.786 33.113 32.500 -0.289 0.000 0.700 335 K HN -0.132 nan 8.250 nan 0.000 0.403 336 V N 2.014 121.973 119.914 0.075 0.000 2.447 336 V HA 0.292 4.415 4.120 0.006 0.000 0.292 336 V C -0.457 175.689 176.094 0.086 0.000 1.021 336 V CA -0.932 61.420 62.300 0.088 0.000 0.850 336 V CB 1.167 33.047 31.823 0.094 0.000 1.005 336 V HN 0.510 nan 8.190 nan 0.000 0.426 337 N N 4.025 122.773 118.700 0.080 0.000 2.642 337 N HA -0.171 4.572 4.740 0.006 0.000 0.269 337 N C 0.662 176.207 175.510 0.058 0.000 1.073 337 N CA 0.443 53.526 53.050 0.055 0.000 0.748 337 N CB -0.339 38.174 38.487 0.043 0.000 0.894 337 N HN 0.685 nan 8.380 nan 0.000 0.548 338 L N -0.356 120.909 121.223 0.069 0.000 2.551 338 L HA -0.075 4.269 4.340 0.006 0.000 0.228 338 L C 1.103 178.136 176.870 0.271 0.000 1.153 338 L CA 0.824 55.736 54.840 0.121 0.000 0.851 338 L CB -0.171 41.957 42.059 0.115 0.000 0.959 338 L HN 0.302 nan 8.230 nan 0.000 0.451 339 H N -0.506 118.555 119.070 -0.016 0.000 2.674 339 H HA 0.447 5.007 4.556 0.006 0.000 0.274 339 H C 0.838 176.209 175.328 0.072 0.000 1.121 339 H CA -0.081 55.942 56.048 -0.041 0.000 1.132 339 H CB 0.428 30.167 29.762 -0.038 0.000 1.606 339 H HN 0.225 nan 8.280 nan 0.000 0.558 340 G N -0.778 108.102 108.800 0.133 0.000 2.661 340 G HA2 0.187 4.151 3.960 0.006 0.000 0.685 340 G HA3 0.187 4.151 3.960 0.006 0.000 0.685 340 G C 0.132 175.058 174.900 0.044 0.000 1.298 340 G CA -0.442 44.688 45.100 0.050 0.000 0.855 340 G HN 0.636 nan 8.290 nan 0.000 0.560 341 G N -2.084 106.695 108.800 -0.034 0.000 3.176 341 G HA2 0.815 4.779 3.960 0.006 0.000 0.272 341 G HA3 0.815 4.779 3.960 0.006 0.000 0.272 341 G C 1.184 176.066 174.900 -0.030 0.000 1.349 341 G CA 0.972 46.062 45.100 -0.016 0.000 0.953 341 G HN 2.066 nan 8.290 nan 0.000 0.559 342 A N -0.791 122.016 122.820 -0.021 0.000 2.131 342 A HA 0.004 4.327 4.320 0.006 0.000 0.220 342 A C 2.144 179.707 177.584 -0.036 0.000 1.158 342 A CA 1.270 53.298 52.037 -0.015 0.000 0.665 342 A CB -0.583 18.396 19.000 -0.036 0.000 0.795 342 A HN 0.502 nan 8.150 nan 0.000 0.460 343 I N -1.309 119.218 120.570 -0.072 0.000 2.439 343 I HA -0.188 3.986 4.170 0.006 0.000 0.251 343 I C 2.566 178.540 176.117 -0.238 0.000 1.139 343 I CA 1.189 62.430 61.300 -0.098 0.000 1.438 343 I CB -0.117 37.829 38.000 -0.090 0.000 1.085 343 I HN 0.371 nan 8.210 nan 0.000 0.427 344 A N -0.225 122.399 122.820 -0.326 0.000 2.192 344 A HA 0.306 4.630 4.320 0.006 0.000 0.208 344 A C 1.826 179.386 177.584 -0.040 0.000 1.220 344 A CA 0.011 51.833 52.037 -0.359 0.000 0.900 344 A CB 0.020 18.730 19.000 -0.483 0.000 0.937 344 A HN 0.306 nan 8.150 nan 0.000 0.487 345 L N -0.263 120.944 121.223 -0.028 0.000 2.640 345 L HA 0.378 4.722 4.340 0.006 0.000 0.230 345 L C 1.110 177.973 176.870 -0.012 0.000 1.123 345 L CA 0.305 55.147 54.840 0.002 0.000 0.900 345 L CB -0.253 41.811 42.059 0.009 0.000 1.146 345 L HN 0.510 nan 8.230 nan 0.000 0.484 346 G N 0.719 109.515 108.800 -0.006 0.000 2.819 346 G HA2 -0.315 3.649 3.960 0.006 0.000 0.682 346 G HA3 -0.315 3.649 3.960 0.006 0.000 0.682 346 G C -0.754 174.165 174.900 0.032 0.000 1.481 346 G CA -0.340 44.756 45.100 -0.008 0.000 0.904 346 G HN 0.513 nan 8.290 nan 0.000 0.563 347 H N 1.179 120.183 119.070 -0.110 0.000 2.716 347 H HA 0.592 5.151 4.556 0.006 0.000 0.260 347 H C -2.677 172.549 175.328 -0.171 0.000 1.280 347 H CA -2.018 53.970 56.048 -0.101 0.000 1.506 347 H CB 1.407 31.130 29.762 -0.066 0.000 1.514 347 H HN 0.354 nan 8.280 nan 0.000 0.502 348 P HA 0.087 nan 4.420 nan 0.000 0.277 348 P C 0.660 177.702 177.300 -0.430 0.000 1.354 348 P CA 0.059 62.895 63.100 -0.440 0.000 0.891 348 P CB -0.137 31.415 31.700 -0.247 0.000 1.058 349 F N 2.021 121.619 119.950 -0.587 0.000 2.184 349 F HA -0.353 4.177 4.527 0.006 0.000 0.292 349 F C 2.523 178.200 175.800 -0.204 0.000 1.154 349 F CA 1.316 59.069 58.000 -0.413 0.000 1.288 349 F CB -1.282 37.597 39.000 -0.202 0.000 0.915 349 F HN 0.340 nan 8.300 nan 0.000 0.540 350 G N -1.981 106.864 108.800 0.075 0.000 2.708 350 G HA2 -0.208 3.756 3.960 0.006 0.000 0.210 350 G HA3 -0.208 3.756 3.960 0.006 0.000 0.210 350 G C 1.209 176.036 174.900 -0.121 0.000 1.141 350 G CA 0.789 45.877 45.100 -0.020 0.000 0.788 350 G HN 0.595 nan 8.290 nan 0.000 0.531 351 C N -1.400 117.831 119.300 -0.114 0.000 2.406 351 C HA 0.277 4.741 4.460 0.006 0.000 0.343 351 C C 2.888 177.831 174.990 -0.079 0.000 1.397 351 C CA 1.292 60.222 59.018 -0.146 0.000 2.069 351 C CB -0.391 27.269 27.740 -0.133 0.000 2.374 351 C HN 0.284 nan 8.230 nan 0.000 0.545 352 S N 1.115 116.809 115.700 -0.010 0.000 2.413 352 S HA -0.117 4.356 4.470 0.006 0.000 0.237 352 S C 1.880 176.496 174.600 0.027 0.000 1.044 352 S CA 1.866 60.110 58.200 0.073 0.000 1.024 352 S CB -0.938 62.445 63.200 0.305 0.000 0.829 352 S HN 0.888 nan 8.310 nan 0.000 0.475 353 G N 1.197 109.994 108.800 -0.005 0.000 2.514 353 G HA2 -0.183 3.781 3.960 0.006 0.000 0.217 353 G HA3 -0.183 3.781 3.960 0.006 0.000 0.217 353 G C 1.508 176.373 174.900 -0.059 0.000 1.198 353 G CA 1.119 46.193 45.100 -0.043 0.000 0.780 353 G HN 0.650 nan 8.290 nan 0.000 0.565 354 A N -0.354 122.421 122.820 -0.075 0.000 2.021 354 A HA 0.197 4.521 4.320 0.006 0.000 0.216 354 A C 2.331 179.854 177.584 -0.103 0.000 1.163 354 A CA 1.322 53.318 52.037 -0.069 0.000 0.676 354 A CB -0.301 18.674 19.000 -0.042 0.000 0.818 354 A HN 0.277 nan 8.150 nan 0.000 0.453 355 R N 0.683 121.174 120.500 -0.015 0.000 2.070 355 R HA -0.151 4.192 4.340 0.006 0.000 0.233 355 R C 2.111 178.344 176.300 -0.112 0.000 1.137 355 R CA 2.034 58.165 56.100 0.051 0.000 0.945 355 R CB -0.586 29.759 30.300 0.075 0.000 0.845 355 R HN 0.730 nan 8.270 nan 0.000 0.430 356 I N -1.419 119.099 120.570 -0.086 0.000 2.286 356 I HA -0.141 4.033 4.170 0.006 0.000 0.248 356 I C 1.892 177.892 176.117 -0.195 0.000 1.115 356 I CA 1.567 62.811 61.300 -0.093 0.000 1.392 356 I CB -0.357 37.621 38.000 -0.038 0.000 1.065 356 I HN -0.084 nan 8.210 nan 0.000 0.418 357 S N 1.680 117.239 115.700 -0.235 0.000 2.368 357 S HA 0.003 4.476 4.470 0.006 0.000 0.224 357 S C 2.113 176.305 174.600 -0.680 0.000 1.029 357 S CA 1.238 59.237 58.200 -0.334 0.000 0.988 357 S CB -0.859 62.279 63.200 -0.104 0.000 0.838 357 S HN 0.725 nan 8.310 nan 0.000 0.462 358 G N 1.611 109.827 108.800 -0.973 0.000 2.446 358 G HA2 -0.205 3.758 3.960 0.006 0.000 0.217 358 G HA3 -0.205 3.758 3.960 0.006 0.000 0.217 358 G C 1.433 175.671 174.900 -1.104 0.000 1.168 358 G CA 1.558 45.536 45.100 -1.870 0.000 0.771 358 G HN 0.499 nan 8.290 nan 0.000 0.551 359 T N 1.166 115.340 114.554 -0.634 0.000 2.833 359 T HA -0.112 4.242 4.350 0.006 0.000 0.269 359 T C 2.216 176.773 174.700 -0.238 0.000 1.054 359 T CA 1.096 63.103 62.100 -0.154 0.000 1.135 359 T CB -0.169 68.723 68.868 0.040 0.000 0.869 359 T HN 0.157 nan 8.240 nan 0.000 0.466 360 L N 1.162 122.191 121.223 -0.324 0.000 2.046 360 L HA 0.014 4.357 4.340 0.006 0.000 0.208 360 L C 2.051 178.712 176.870 -0.349 0.000 1.077 360 L CA 1.612 56.274 54.840 -0.296 0.000 0.747 360 L CB -0.706 41.182 42.059 -0.285 0.000 0.896 360 L HN 0.249 nan 8.230 nan 0.000 0.432 361 L N -0.449 120.511 121.223 -0.437 0.000 2.056 361 L HA -0.184 4.160 4.340 0.006 0.000 0.207 361 L C 2.355 179.076 176.870 -0.249 0.000 1.078 361 L CA 1.258 55.881 54.840 -0.361 0.000 0.749 361 L CB -0.988 40.841 42.059 -0.384 0.000 0.901 361 L HN 0.384 nan 8.230 nan 0.000 0.433 362 N N 0.063 118.648 118.700 -0.191 0.000 2.166 362 N HA -0.134 4.609 4.740 0.006 0.000 0.186 362 N C 1.902 177.278 175.510 -0.224 0.000 1.019 362 N CA 1.302 54.287 53.050 -0.108 0.000 0.856 362 N CB -0.241 38.272 38.487 0.043 0.000 0.993 362 N HN 0.183 nan 8.380 nan 0.000 0.426 363 V N 1.968 121.657 119.914 -0.375 0.000 2.307 363 V HA -0.184 3.939 4.120 0.006 0.000 0.245 363 V C 2.467 178.114 176.094 -0.746 0.000 1.045 363 V CA 1.341 63.296 62.300 -0.575 0.000 1.024 363 V CB -0.438 31.015 31.823 -0.616 0.000 0.651 363 V HN 0.231 nan 8.190 nan 0.000 0.449 364 M N -0.146 119.056 119.600 -0.663 0.000 2.067 364 M HA -0.231 4.253 4.480 0.006 0.000 0.260 364 M C 2.407 178.505 176.300 -0.337 0.000 1.069 364 M CA 2.151 57.098 55.300 -0.587 0.000 1.117 364 M CB -0.654 31.796 32.600 -0.251 0.000 1.334 364 M HN 0.238 nan 8.290 nan 0.000 0.407 365 K N 0.595 120.858 120.400 -0.227 0.000 2.044 365 K HA -0.244 4.079 4.320 0.006 0.000 0.210 365 K C 1.885 178.412 176.600 -0.122 0.000 1.049 365 K CA 1.833 58.040 56.287 -0.132 0.000 0.927 365 K CB -0.085 32.359 32.500 -0.093 0.000 0.713 365 K HN 0.415 nan 8.250 nan 0.000 0.443 366 Q N -0.296 119.411 119.800 -0.155 0.000 2.224 366 Q HA -0.035 4.308 4.340 0.006 0.000 0.203 366 Q C 0.529 176.464 176.000 -0.108 0.000 0.970 366 Q CA 0.971 56.708 55.803 -0.110 0.000 0.865 366 Q CB 0.215 28.899 28.738 -0.091 0.000 0.922 366 Q HN 0.343 nan 8.270 nan 0.000 0.445 367 N N -0.578 118.005 118.700 -0.195 0.000 2.328 367 N HA 0.120 4.863 4.740 0.006 0.000 0.247 367 N C -0.162 175.373 175.510 0.042 0.000 1.165 367 N CA 0.518 53.524 53.050 -0.073 0.000 0.873 367 N CB 1.397 39.835 38.487 -0.081 0.000 1.125 367 N HN 0.227 nan 8.380 nan 0.000 0.513 368 G N 0.888 109.686 108.800 -0.004 0.000 2.390 368 G HA2 -0.241 3.722 3.960 0.006 0.000 0.299 368 G HA3 -0.241 3.722 3.960 0.006 0.000 0.299 368 G C 0.542 175.523 174.900 0.135 0.000 1.002 368 G CA 0.440 45.569 45.100 0.049 0.000 0.979 368 G HN 0.497 nan 8.290 nan 0.000 0.513 369 G N -1.729 107.164 108.800 0.155 0.000 2.476 369 G HA2 0.603 4.566 3.960 0.006 0.000 0.286 369 G HA3 0.603 4.566 3.960 0.006 0.000 0.286 369 G C 0.747 175.739 174.900 0.154 0.000 1.177 369 G CA 0.624 45.941 45.100 0.361 0.000 0.870 369 G HN 0.363 nan 8.290 nan 0.000 0.528 370 T N -0.070 114.581 114.554 0.161 0.000 3.151 370 T HA 0.222 4.576 4.350 0.006 0.000 0.239 370 T C -0.094 174.500 174.700 -0.176 0.000 0.979 370 T CA 0.469 62.549 62.100 -0.034 0.000 1.194 370 T CB 0.029 68.901 68.868 0.008 0.000 0.982 370 T HN 0.255 nan 8.240 nan 0.000 0.428 371 F N 1.454 121.470 119.950 0.109 0.000 2.436 371 F HA 0.681 5.210 4.527 0.003 0.000 0.340 371 F C 0.781 176.668 175.800 0.145 0.000 1.113 371 F CA -0.945 57.118 58.000 0.105 0.000 1.022 371 F CB 1.524 40.561 39.000 0.062 0.000 1.128 371 F HN 0.170 nan 8.300 nan 0.000 0.466 372 G N 2.223 111.210 108.800 0.312 0.000 2.533 372 G HA2 0.700 4.664 3.960 0.006 0.000 0.304 372 G HA3 0.700 4.664 3.960 0.006 0.000 0.304 372 G C -2.383 172.682 174.900 0.274 0.000 1.263 372 G CA -0.781 44.482 45.100 0.271 0.000 0.964 372 G HN 0.565 nan 8.290 nan 0.000 0.479 373 L N 1.114 122.464 121.223 0.213 0.000 2.436 373 L HA 0.760 5.104 4.340 0.006 0.000 0.268 373 L C -0.245 176.716 176.870 0.153 0.000 0.974 373 L CA -0.551 54.400 54.840 0.184 0.000 0.826 373 L CB 2.388 44.515 42.059 0.113 0.000 1.291 373 L HN 0.660 nan 8.230 nan 0.000 0.406 374 S N 2.173 117.982 115.700 0.182 0.000 2.659 374 S HA 0.838 5.311 4.470 0.006 0.000 0.312 374 S C -0.482 174.172 174.600 0.090 0.000 1.114 374 S CA -0.494 57.781 58.200 0.125 0.000 1.063 374 S CB 1.585 64.882 63.200 0.161 0.000 0.996 374 S HN 0.818 nan 8.310 nan 0.000 0.478 375 T N 3.378 117.958 114.554 0.042 0.000 2.864 375 T HA 0.813 5.166 4.350 0.006 0.000 0.299 375 T C -1.250 173.444 174.700 -0.011 0.000 1.166 375 T CA -0.799 61.309 62.100 0.015 0.000 1.007 375 T CB 1.449 70.317 68.868 -0.000 0.000 1.219 375 T HN 1.053 nan 8.240 nan 0.000 0.506 376 M N 1.768 121.352 119.600 -0.027 0.000 2.534 376 M HA 0.584 5.067 4.480 0.006 0.000 0.280 376 M C -0.642 175.627 176.300 -0.052 0.000 1.217 376 M CA -1.138 54.134 55.300 -0.047 0.000 0.893 376 M CB 0.849 33.420 32.600 -0.048 0.000 1.730 376 M HN 0.759 nan 8.290 nan 0.000 0.483 377 C N 1.363 120.625 119.300 -0.063 0.000 2.459 377 C HA 0.880 5.344 4.460 0.006 0.000 0.374 377 C C 0.042 175.003 174.990 -0.047 0.000 1.241 377 C CA -0.523 58.466 59.018 -0.048 0.000 2.352 377 C CB -0.210 27.511 27.740 -0.032 0.000 2.490 377 C HN 0.845 nan 8.230 nan 0.000 0.583 378 I N 1.735 122.285 120.570 -0.034 0.000 2.740 378 I HA 0.559 4.732 4.170 0.006 0.000 0.303 378 I C 1.118 177.211 176.117 -0.040 0.000 1.044 378 I CA -0.420 60.855 61.300 -0.041 0.000 1.064 378 I CB 1.619 39.594 38.000 -0.041 0.000 1.249 378 I HN 1.001 nan 8.210 nan 0.000 0.433 379 G N 3.589 112.349 108.800 -0.067 0.000 2.614 379 G HA2 0.277 4.240 3.960 0.006 0.000 0.239 379 G HA3 0.277 4.240 3.960 0.006 0.000 0.239 379 G C 0.544 175.417 174.900 -0.045 0.000 1.240 379 G CA -0.264 44.798 45.100 -0.064 0.000 0.842 379 G HN 0.690 nan 8.290 nan 0.000 0.584 380 L N -0.102 121.102 121.223 -0.031 0.000 4.001 380 L HA -0.200 4.143 4.340 0.006 0.000 0.413 380 L C 1.391 178.255 176.870 -0.010 0.000 1.185 380 L CA 1.693 56.521 54.840 -0.021 0.000 0.963 380 L CB -1.850 40.192 42.059 -0.029 0.000 1.976 380 L HN 2.263 nan 8.230 nan 0.000 0.939 381 G N 0.411 109.210 108.800 -0.002 0.000 2.546 381 G HA2 -0.218 3.745 3.960 0.006 0.000 0.285 381 G HA3 -0.218 3.745 3.960 0.006 0.000 0.285 381 G C -0.015 174.889 174.900 0.007 0.000 1.105 381 G CA 0.500 45.607 45.100 0.012 0.000 1.189 381 G HN 0.563 nan 8.290 nan 0.000 0.534 382 Q N -1.302 118.497 119.800 -0.000 0.000 2.565 382 Q HA 0.795 5.139 4.340 0.006 0.000 0.294 382 Q C 0.060 176.052 176.000 -0.013 0.000 1.005 382 Q CA -0.600 55.198 55.803 -0.007 0.000 0.771 382 Q CB 2.508 31.235 28.738 -0.018 0.000 1.486 382 Q HN 1.132 nan 8.270 nan 0.000 0.422 383 G N 0.272 109.062 108.800 -0.017 0.000 2.704 383 G HA2 0.751 4.715 3.960 0.006 0.000 0.293 383 G HA3 0.751 4.715 3.960 0.006 0.000 0.293 383 G C -1.955 172.935 174.900 -0.016 0.000 1.421 383 G CA -0.407 44.677 45.100 -0.026 0.000 0.870 383 G HN 0.521 nan 8.290 nan 0.000 0.492 384 I N -0.023 120.538 120.570 -0.014 0.000 2.775 384 I HA 0.734 4.908 4.170 0.006 0.000 0.295 384 I C -0.986 175.146 176.117 0.026 0.000 1.287 384 I CA -0.884 60.424 61.300 0.013 0.000 1.029 384 I CB 2.048 40.037 38.000 -0.018 0.000 1.282 384 I HN 0.998 nan 8.210 nan 0.000 0.426 385 A N 4.020 126.883 122.820 0.072 0.000 2.539 385 A HA 0.921 5.245 4.320 0.006 0.000 0.296 385 A C -1.209 176.436 177.584 0.102 0.000 1.073 385 A CA -0.474 51.602 52.037 0.064 0.000 0.700 385 A CB 2.118 21.131 19.000 0.020 0.000 1.296 385 A HN 0.574 nan 8.150 nan 0.000 0.405 386 T N 0.820 115.425 114.554 0.084 0.000 2.971 386 T HA 0.532 4.885 4.350 0.006 0.000 0.304 386 T C -1.135 173.543 174.700 -0.037 0.000 1.038 386 T CA -0.416 61.678 62.100 -0.011 0.000 1.007 386 T CB 1.511 70.379 68.868 0.000 0.000 1.055 386 T HN 0.683 nan 8.240 nan 0.000 0.451 387 V N 4.137 123.968 119.914 -0.138 0.000 2.313 387 V HA 0.490 4.614 4.120 0.006 0.000 0.278 387 V C -0.589 175.458 176.094 -0.078 0.000 1.017 387 V CA -0.755 61.545 62.300 0.000 0.000 0.823 387 V CB -0.246 31.603 31.823 0.043 0.000 1.010 387 V HN 0.744 nan 8.190 nan 0.000 0.443 388 F N 2.138 122.114 119.950 0.043 0.000 2.348 388 F HA 0.617 5.147 4.527 0.005 0.000 0.308 388 F C 0.663 176.447 175.800 -0.027 0.000 1.175 388 F CA -0.634 57.367 58.000 0.002 0.000 1.080 388 F CB 0.753 39.740 39.000 -0.021 0.000 1.341 388 F HN 0.407 nan 8.300 nan 0.000 0.518 389 E N 0.352 120.624 120.200 0.120 0.000 2.321 389 E HA 0.280 4.633 4.350 0.006 0.000 0.281 389 E C -1.345 175.197 176.600 -0.097 0.000 0.910 389 E CA -0.915 55.409 56.400 -0.127 0.000 0.770 389 E CB 1.236 30.799 29.700 -0.230 0.000 1.225 389 E HN 0.365 nan 8.360 nan 0.000 0.417 390 R N 2.508 122.915 120.500 -0.154 0.000 2.229 390 R HA 0.455 4.799 4.340 0.006 0.000 0.328 390 R C -0.658 175.575 176.300 -0.111 0.000 1.009 390 R CA -0.308 55.734 56.100 -0.098 0.000 0.864 390 R CB 1.389 31.642 30.300 -0.077 0.000 1.085 390 R HN 0.400 nan 8.270 nan 0.000 0.453 391 V N 0.000 119.873 119.914 -0.069 0.000 2.409 391 V HA 0.000 4.124 4.120 0.006 0.000 0.244 391 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 391 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556