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 2d3t_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 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 3.066 124.294 121.223 0.009 0.000 2.406 3 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 3 L C -0.184 176.693 176.870 0.011 0.000 0.980 3 L CA -0.660 54.186 54.840 0.010 0.000 0.831 3 L CB 1.954 44.019 42.059 0.010 0.000 1.253 3 L HN 0.679 nan 8.230 nan 0.000 0.406 4 N N 4.233 122.939 118.700 0.011 0.000 2.518 4 N HA 0.102 4.842 4.740 -0.000 0.000 0.266 4 N C -1.802 173.716 175.510 0.013 0.000 1.196 4 N CA -1.364 51.692 53.050 0.011 0.000 0.947 4 N CB 1.024 39.516 38.487 0.009 0.000 1.098 4 N HN 0.362 nan 8.380 nan 0.000 0.450 5 P HA -0.169 nan 4.420 nan 0.000 0.218 5 P C 0.809 178.121 177.300 0.020 0.000 1.146 5 P CA 1.114 64.225 63.100 0.018 0.000 0.820 5 P CB 0.265 31.975 31.700 0.018 0.000 0.778 6 R N -0.800 119.709 120.500 0.015 0.000 2.275 6 R HA 0.093 4.433 4.340 -0.000 0.000 0.199 6 R C 0.245 176.550 176.300 0.008 0.000 0.989 6 R CA 0.452 56.559 56.100 0.012 0.000 1.016 6 R CB -0.936 29.368 30.300 0.007 0.000 0.918 6 R HN 0.340 nan 8.270 nan 0.000 0.473 7 D N 0.020 120.425 120.400 0.009 0.000 2.363 7 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 7 D C -0.110 176.199 176.300 0.014 0.000 1.236 7 D CA 0.054 54.058 54.000 0.007 0.000 0.927 7 D CB 0.970 41.776 40.800 0.010 0.000 1.150 7 D HN -0.284 nan 8.370 nan 0.000 0.458 8 V N 0.717 120.640 119.914 0.015 0.000 2.532 8 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 8 V C -0.000 176.127 176.094 0.054 0.000 1.041 8 V CA -0.714 61.605 62.300 0.031 0.000 0.926 8 V CB 1.657 33.494 31.823 0.022 0.000 0.992 8 V HN 0.213 nan 8.190 nan 0.000 0.457 9 V N 5.141 125.093 119.914 0.064 0.000 2.656 9 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 9 V C -0.368 175.772 176.094 0.077 0.000 1.051 9 V CA -0.471 61.869 62.300 0.067 0.000 0.893 9 V CB 2.097 33.951 31.823 0.052 0.000 0.999 9 V HN 0.697 nan 8.190 nan 0.000 0.426 10 I N 4.337 124.949 120.570 0.069 0.000 2.307 10 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 10 I C 0.972 177.117 176.117 0.046 0.000 1.021 10 I CA -0.201 61.134 61.300 0.059 0.000 1.224 10 I CB 1.661 39.670 38.000 0.016 0.000 1.376 10 I HN 0.410 nan 8.210 nan 0.000 0.470 11 V N 4.292 124.241 119.914 0.059 0.000 2.255 11 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 11 V C 0.479 176.603 176.094 0.049 0.000 1.038 11 V CA 1.626 63.956 62.300 0.050 0.000 1.008 11 V CB -0.358 31.497 31.823 0.053 0.000 0.645 11 V HN 0.808 nan 8.190 nan 0.000 0.449 12 D N -2.730 117.710 120.400 0.068 0.000 2.609 12 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 12 D C -1.719 174.667 176.300 0.143 0.000 1.229 12 D CA -0.560 53.487 54.000 0.079 0.000 0.808 12 D CB 2.240 43.066 40.800 0.044 0.000 1.448 12 D HN -0.048 nan 8.370 nan 0.000 0.433 13 F N 1.092 121.025 119.950 -0.028 0.000 2.551 13 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 13 F C -0.434 175.352 175.800 -0.024 0.000 1.089 13 F CA -0.235 57.743 58.000 -0.035 0.000 0.915 13 F CB 2.123 41.083 39.000 -0.067 0.000 1.186 13 F HN 0.331 nan 8.300 nan 0.000 0.456 14 G N 4.510 112.701 108.800 -1.016 0.000 2.706 14 G HA2 0.661 4.621 3.960 -0.000 0.000 0.297 14 G HA3 0.661 4.621 3.960 -0.000 0.000 0.297 14 G C -2.203 172.144 174.900 -0.922 0.000 1.403 14 G CA -1.170 43.423 45.100 -0.845 0.000 0.954 14 G HN 0.958 nan 8.290 nan 0.000 0.500 15 R N -0.607 119.527 120.500 -0.611 0.000 2.604 15 R HA 0.688 5.028 4.340 -0.000 0.000 0.270 15 R C -0.347 175.843 176.300 -0.184 0.000 1.052 15 R CA -0.778 55.112 56.100 -0.350 0.000 0.902 15 R CB 1.197 31.318 30.300 -0.297 0.000 1.233 15 R HN 0.710 nan 8.270 nan 0.000 0.455 16 T N -0.101 114.391 114.554 -0.104 0.000 2.898 16 T HA 0.321 4.671 4.350 -0.000 0.000 0.301 16 T C -2.179 172.499 174.700 -0.037 0.000 1.049 16 T CA -1.578 60.497 62.100 -0.042 0.000 1.095 16 T CB 0.866 69.715 68.868 -0.032 0.000 0.976 16 T HN 0.391 nan 8.240 nan 0.000 0.539 17 P HA 0.122 nan 4.420 nan 0.000 0.267 17 P C 0.317 177.632 177.300 0.026 0.000 1.209 17 P CA -0.300 62.789 63.100 -0.019 0.000 0.763 17 P CB 0.304 31.976 31.700 -0.047 0.000 0.816 18 M N 2.429 122.010 119.600 -0.032 0.000 2.240 18 M HA 0.345 4.825 4.480 -0.000 0.000 0.317 18 M C 0.963 177.245 176.300 -0.029 0.000 1.087 18 M CA 0.815 56.101 55.300 -0.024 0.000 1.176 18 M CB -0.390 32.182 32.600 -0.048 0.000 1.439 18 M HN 0.494 nan 8.290 nan 0.000 0.452 19 G N 1.393 110.183 108.800 -0.017 0.000 2.755 19 G HA2 0.472 4.432 3.960 -0.000 0.000 0.297 19 G HA3 0.472 4.432 3.960 -0.000 0.000 0.297 19 G C -1.106 173.753 174.900 -0.069 0.000 1.441 19 G CA -1.050 44.000 45.100 -0.084 0.000 0.964 19 G HN 0.642 nan 8.290 nan 0.000 0.540 20 R N 1.688 122.149 120.500 -0.065 0.000 2.502 20 R HA 0.137 4.477 4.340 -0.000 0.000 0.292 20 R C 1.095 177.351 176.300 -0.075 0.000 0.998 20 R CA 0.101 56.170 56.100 -0.051 0.000 1.056 20 R CB 0.746 31.034 30.300 -0.020 0.000 0.939 20 R HN 0.420 nan 8.270 nan 0.000 0.411 21 S N 1.845 117.493 115.700 -0.087 0.000 2.447 21 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 21 S C 0.855 175.437 174.600 -0.029 0.000 1.006 21 S CA 0.994 59.135 58.200 -0.098 0.000 0.957 21 S CB 0.027 63.165 63.200 -0.105 0.000 0.773 21 S HN 0.440 nan 8.310 nan 0.000 0.507 22 K N 1.279 121.669 120.400 -0.016 0.000 2.250 22 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 22 K C 0.474 177.079 176.600 0.009 0.000 1.098 22 K CA 0.129 56.419 56.287 0.006 0.000 0.916 22 K CB -0.050 32.454 32.500 0.007 0.000 1.209 22 K HN 0.204 nan 8.250 nan 0.000 0.461 23 G N 3.221 112.033 108.800 0.020 0.000 2.323 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 23 G C 0.317 175.222 174.900 0.008 0.000 1.040 23 G CA 0.199 45.312 45.100 0.022 0.000 0.942 23 G HN 0.837 nan 8.290 nan 0.000 0.506 24 G N -0.672 108.115 108.800 -0.021 0.000 2.543 24 G HA2 0.636 4.596 3.960 -0.000 0.000 0.267 24 G HA3 0.636 4.596 3.960 -0.000 0.000 0.267 24 G C 1.384 176.187 174.900 -0.161 0.000 1.406 24 G CA -0.067 44.982 45.100 -0.085 0.000 1.048 24 G HN 0.874 nan 8.290 nan 0.000 0.548 25 M N -1.062 118.285 119.600 -0.421 0.000 2.476 25 M HA 0.164 4.644 4.480 -0.000 0.000 0.262 25 M C 0.930 176.889 176.300 -0.569 0.000 1.079 25 M CA 1.238 56.090 55.300 -0.747 0.000 1.104 25 M CB -0.105 31.486 32.600 -1.681 0.000 1.409 25 M HN 0.343 nan 8.290 nan 0.000 0.467 26 H N 1.460 120.436 119.070 -0.157 0.000 2.542 26 H HA 0.236 4.792 4.556 -0.000 0.000 0.283 26 H C 1.551 176.952 175.328 0.121 0.000 1.059 26 H CA 0.245 56.283 56.048 -0.017 0.000 1.162 26 H CB -0.146 29.546 29.762 -0.117 0.000 1.539 26 H HN 0.607 nan 8.280 nan 0.000 0.543 27 R N 0.737 121.319 120.500 0.136 0.000 2.170 27 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 27 R C 0.226 176.660 176.300 0.223 0.000 1.145 27 R CA 1.430 57.631 56.100 0.169 0.000 0.984 27 R CB -0.120 30.222 30.300 0.070 0.000 0.869 27 R HN 0.026 nan 8.270 nan 0.000 0.455 28 N N 0.232 119.002 118.700 0.117 0.000 2.351 28 N HA 0.100 4.840 4.740 -0.000 0.000 0.254 28 N C -1.029 174.554 175.510 0.122 0.000 1.241 28 N CA 0.015 53.078 53.050 0.023 0.000 0.883 28 N CB 1.798 40.090 38.487 -0.325 0.000 1.202 28 N HN 0.096 nan 8.380 nan 0.000 0.512 29 T N 0.717 115.404 114.554 0.222 0.000 2.809 29 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 29 T C 0.440 175.194 174.700 0.090 0.000 0.992 29 T CA -0.583 61.626 62.100 0.181 0.000 0.957 29 T CB 1.890 70.907 68.868 0.248 0.000 0.942 29 T HN -0.040 nan 8.240 nan 0.000 0.439 30 R N 1.361 121.896 120.500 0.059 0.000 2.594 30 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 30 R C 1.538 177.844 176.300 0.011 0.000 1.074 30 R CA -0.245 55.862 56.100 0.011 0.000 1.105 30 R CB 0.391 30.691 30.300 -0.001 0.000 1.008 30 R HN 0.791 nan 8.270 nan 0.000 0.472 31 A N 3.062 125.886 122.820 0.008 0.000 2.019 31 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 31 A C 1.611 179.237 177.584 0.070 0.000 1.164 31 A CA 1.461 53.549 52.037 0.085 0.000 0.644 31 A CB -0.258 18.816 19.000 0.123 0.000 0.805 31 A HN 0.874 nan 8.150 nan 0.000 0.449 32 E N 0.066 120.283 120.200 0.029 0.000 2.028 32 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 32 E C 1.356 177.942 176.600 -0.025 0.000 0.984 32 E CA 1.160 57.552 56.400 -0.012 0.000 0.800 32 E CB -0.194 29.494 29.700 -0.019 0.000 0.758 32 E HN 0.550 nan 8.360 nan 0.000 0.448 33 D N 0.612 121.013 120.400 0.000 0.000 2.178 33 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 33 D C 1.927 178.257 176.300 0.050 0.000 0.974 33 D CA 0.798 54.806 54.000 0.013 0.000 0.841 33 D CB -0.161 40.645 40.800 0.011 0.000 0.953 33 D HN 0.163 nan 8.370 nan 0.000 0.478 34 M N 0.676 120.311 119.600 0.058 0.000 2.159 34 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 34 M C 1.911 178.272 176.300 0.102 0.000 1.063 34 M CA 1.228 56.578 55.300 0.083 0.000 1.110 34 M CB 0.197 32.823 32.600 0.043 0.000 1.374 34 M HN -0.164 nan 8.290 nan 0.000 0.411 35 S N 0.716 116.450 115.700 0.058 0.000 2.348 35 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 35 S C 2.058 176.559 174.600 -0.164 0.000 1.033 35 S CA 1.083 59.271 58.200 -0.019 0.000 0.974 35 S CB -0.521 62.517 63.200 -0.271 0.000 0.868 35 S HN 0.665 nan 8.310 nan 0.000 0.459 36 A N 1.462 124.188 122.820 -0.157 0.000 1.908 36 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 36 A C 1.918 179.488 177.584 -0.024 0.000 1.181 36 A CA 2.282 54.245 52.037 -0.124 0.000 0.627 36 A CB -1.015 17.938 19.000 -0.078 0.000 0.818 36 A HN 0.620 nan 8.150 nan 0.000 0.445 37 H N -0.798 118.240 119.070 -0.053 0.000 2.326 37 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 37 H C 1.772 177.092 175.328 -0.014 0.000 1.081 37 H CA 1.779 57.814 56.048 -0.022 0.000 1.334 37 H CB -0.306 29.457 29.762 0.001 0.000 1.385 37 H HN 0.305 nan 8.280 nan 0.000 0.504 38 L N 0.247 121.433 121.223 -0.062 0.000 1.994 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 38 L C 2.278 179.100 176.870 -0.081 0.000 1.071 38 L CA 1.626 56.411 54.840 -0.092 0.000 0.745 38 L CB -0.689 41.402 42.059 0.053 0.000 0.892 38 L HN 0.428 nan 8.230 nan 0.000 0.431 39 I N -1.333 119.210 120.570 -0.046 0.000 2.208 39 I HA -0.343 3.826 4.170 -0.000 0.000 0.245 39 I C 2.689 178.768 176.117 -0.063 0.000 1.097 39 I CA 1.613 62.889 61.300 -0.040 0.000 1.363 39 I CB -0.636 37.288 38.000 -0.126 0.000 1.051 39 I HN 0.353 nan 8.210 nan 0.000 0.413 40 S N 0.575 116.220 115.700 -0.093 0.000 2.368 40 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 40 S C 2.146 176.684 174.600 -0.104 0.000 1.030 40 S CA 1.279 59.430 58.200 -0.083 0.000 0.999 40 S CB -0.043 63.117 63.200 -0.066 0.000 0.844 40 S HN 0.237 nan 8.310 nan 0.000 0.459 41 K N 0.907 121.201 120.400 -0.178 0.000 2.057 41 K HA 0.033 4.352 4.320 -0.000 0.000 0.206 41 K C 2.127 178.665 176.600 -0.103 0.000 1.050 41 K CA 1.172 57.357 56.287 -0.171 0.000 0.935 41 K CB -1.046 31.290 32.500 -0.274 0.000 0.715 41 K HN 0.367 nan 8.250 nan 0.000 0.439 42 V N 1.804 121.664 119.914 -0.090 0.000 2.594 42 V HA -0.173 3.947 4.120 -0.000 0.000 0.253 42 V C 2.292 178.368 176.094 -0.030 0.000 1.069 42 V CA 1.218 63.484 62.300 -0.057 0.000 1.082 42 V CB -0.449 31.350 31.823 -0.039 0.000 0.680 42 V HN 0.193 nan 8.190 nan 0.000 0.469 43 L N -0.566 120.640 121.223 -0.029 0.000 2.313 43 L HA -0.062 4.277 4.340 -0.000 0.000 0.214 43 L C 2.478 179.336 176.870 -0.019 0.000 1.119 43 L CA 1.074 55.904 54.840 -0.016 0.000 0.809 43 L CB -0.337 41.711 42.059 -0.017 0.000 0.933 43 L HN 0.382 nan 8.230 nan 0.000 0.449 44 E N 0.002 120.184 120.200 -0.031 0.000 2.112 44 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 44 E C 2.123 178.711 176.600 -0.020 0.000 0.979 44 E CA 0.568 56.953 56.400 -0.026 0.000 0.814 44 E CB 0.076 29.756 29.700 -0.033 0.000 0.762 44 E HN 0.412 nan 8.360 nan 0.000 0.460 45 R N 0.785 121.271 120.500 -0.024 0.000 2.237 45 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 45 R C 0.450 176.746 176.300 -0.008 0.000 1.080 45 R CA 0.552 56.642 56.100 -0.017 0.000 0.995 45 R CB -0.025 30.261 30.300 -0.022 0.000 0.875 45 R HN 0.062 nan 8.270 nan 0.000 0.462 46 N N 0.612 119.309 118.700 -0.005 0.000 2.818 46 N HA 0.020 4.759 4.740 -0.000 0.000 0.301 46 N C 0.309 175.820 175.510 0.001 0.000 1.821 46 N CA 0.026 53.077 53.050 0.002 0.000 0.930 46 N CB 1.487 39.980 38.487 0.010 0.000 1.263 46 N HN 0.104 nan 8.380 nan 0.000 0.487 47 S N -0.341 115.358 115.700 -0.002 0.000 2.528 47 S HA -0.127 4.343 4.470 -0.000 0.000 0.244 47 S C 1.521 176.121 174.600 -0.000 0.000 0.982 47 S CA 0.874 59.072 58.200 -0.003 0.000 0.953 47 S CB 0.102 63.300 63.200 -0.004 0.000 0.754 47 S HN 0.157 nan 8.310 nan 0.000 0.529 48 K N 1.722 122.123 120.400 0.003 0.000 2.116 48 K HA 0.145 4.464 4.320 -0.000 0.000 0.203 48 K C 0.848 177.451 176.600 0.006 0.000 1.052 48 K CA 0.708 56.998 56.287 0.005 0.000 0.952 48 K CB -0.706 31.799 32.500 0.008 0.000 0.729 48 K HN 0.547 nan 8.250 nan 0.000 0.446 49 V N 0.827 120.747 119.914 0.009 0.000 2.555 49 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 49 V C -0.309 175.787 176.094 0.003 0.000 1.044 49 V CA -1.145 61.161 62.300 0.011 0.000 1.026 49 V CB 1.077 32.912 31.823 0.019 0.000 0.981 49 V HN 0.076 nan 8.190 nan 0.000 0.480 50 D N 5.194 125.594 120.400 -0.001 0.000 2.295 50 D HA 0.405 5.045 4.640 -0.000 0.000 0.248 50 D C -1.595 174.697 176.300 -0.013 0.000 1.154 50 D CA -2.003 51.992 54.000 -0.008 0.000 0.857 50 D CB 1.922 42.716 40.800 -0.010 0.000 1.117 50 D HN 0.367 nan 8.370 nan 0.000 0.468 51 P HA -0.060 nan 4.420 nan 0.000 0.218 51 P C 1.225 178.508 177.300 -0.029 0.000 1.146 51 P CA 0.962 64.050 63.100 -0.020 0.000 0.813 51 P CB 0.249 31.937 31.700 -0.021 0.000 0.778 52 G N -0.180 108.602 108.800 -0.029 0.000 2.421 52 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 52 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 52 G C 1.319 176.194 174.900 -0.042 0.000 1.143 52 G CA 0.257 45.337 45.100 -0.034 0.000 0.784 52 G HN 0.295 nan 8.290 nan 0.000 0.541 53 E N 0.055 120.232 120.200 -0.039 0.000 2.418 53 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 53 E C 0.370 176.919 176.600 -0.085 0.000 1.026 53 E CA -0.281 56.090 56.400 -0.047 0.000 0.862 53 E CB 0.208 29.892 29.700 -0.026 0.000 0.799 53 E HN 0.186 nan 8.360 nan 0.000 0.518 54 V N 3.248 123.109 119.914 -0.088 0.000 2.416 54 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 54 V C 1.495 177.449 176.094 -0.232 0.000 1.018 54 V CA 0.463 62.678 62.300 -0.142 0.000 1.120 54 V CB 0.109 31.883 31.823 -0.081 0.000 1.081 54 V HN 0.172 nan 8.190 nan 0.000 0.474 55 E N 2.650 122.601 120.200 -0.416 0.000 2.038 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 55 E C 0.614 176.957 176.600 -0.428 0.000 1.000 55 E CA 1.432 57.550 56.400 -0.471 0.000 0.803 55 E CB 0.253 29.530 29.700 -0.705 0.000 0.750 55 E HN 0.888 nan 8.360 nan 0.000 0.448 56 D N -1.905 118.121 120.400 -0.623 0.000 2.753 56 D HA 0.191 4.830 4.640 -0.000 0.000 0.224 56 D C -1.558 174.751 176.300 0.015 0.000 1.213 56 D CA -0.538 53.349 54.000 -0.188 0.000 0.833 56 D CB 1.910 42.732 40.800 0.036 0.000 1.607 56 D HN -0.284 nan 8.370 nan 0.000 0.463 57 V N 3.980 123.950 119.914 0.092 0.000 2.294 57 V HA 0.383 4.502 4.120 -0.000 0.000 0.272 57 V C 0.130 176.370 176.094 0.243 0.000 1.027 57 V CA -0.566 61.835 62.300 0.168 0.000 0.823 57 V CB 0.653 32.526 31.823 0.084 0.000 1.030 57 V HN 0.473 nan 8.190 nan 0.000 0.457 58 I N 4.874 125.630 120.570 0.309 0.000 2.281 58 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 58 I C 0.027 176.347 176.117 0.340 0.000 1.085 58 I CA 0.002 61.468 61.300 0.276 0.000 1.257 58 I CB 0.528 38.656 38.000 0.214 0.000 1.430 58 I HN 0.573 nan 8.210 nan 0.000 0.489 59 W N 5.418 126.755 121.300 0.062 0.000 2.509 59 W HA 0.617 5.277 4.660 -0.000 0.000 0.351 59 W C 0.020 176.563 176.519 0.040 0.000 1.107 59 W CA -0.768 56.606 57.345 0.049 0.000 1.264 59 W CB 2.275 31.762 29.460 0.045 0.000 1.312 59 W HN 0.439 nan 8.180 nan 0.000 0.608 60 G N 1.668 110.281 108.800 -0.312 0.000 2.416 60 G HA2 0.563 4.523 3.960 -0.000 0.000 0.324 60 G HA3 0.563 4.523 3.960 -0.000 0.000 0.324 60 G C -1.799 173.045 174.900 -0.094 0.000 1.194 60 G CA -0.201 44.789 45.100 -0.183 0.000 0.922 60 G HN 0.560 nan 8.290 nan 0.000 0.467 61 C N 1.999 121.313 119.300 0.023 0.000 3.171 61 C HA 0.557 5.017 4.460 -0.000 0.000 0.336 61 C C 0.859 175.892 174.990 0.072 0.000 1.198 61 C CA -0.322 58.744 59.018 0.081 0.000 1.319 61 C CB 1.201 29.040 27.740 0.166 0.000 1.682 61 C HN 0.577 nan 8.230 nan 0.000 0.497 62 V N 1.956 121.928 119.914 0.097 0.000 2.868 62 V HA 0.255 4.375 4.120 -0.000 0.000 0.227 62 V C 1.248 177.403 176.094 0.102 0.000 1.136 62 V CA 0.450 62.798 62.300 0.080 0.000 1.206 62 V CB -0.531 31.343 31.823 0.085 0.000 0.997 62 V HN 0.829 nan 8.190 nan 0.000 0.505 63 N N 2.252 121.045 118.700 0.155 0.000 2.892 63 N HA 0.012 4.752 4.740 -0.000 0.000 0.300 63 N C -0.149 175.449 175.510 0.146 0.000 1.211 63 N CA 0.127 53.270 53.050 0.154 0.000 1.158 63 N CB -0.136 38.471 38.487 0.200 0.000 1.455 63 N HN 0.548 nan 8.380 nan 0.000 0.524 64 Q N 1.190 121.064 119.800 0.124 0.000 2.431 64 Q HA 0.104 4.444 4.340 -0.000 0.000 0.234 64 Q C -0.247 175.839 176.000 0.143 0.000 1.203 64 Q CA 0.244 56.126 55.803 0.132 0.000 0.902 64 Q CB 0.556 29.364 28.738 0.117 0.000 1.455 64 Q HN 0.296 nan 8.270 nan 0.000 0.515 65 T N 0.587 115.234 114.554 0.155 0.000 2.830 65 T HA 0.421 4.771 4.350 -0.000 0.000 0.322 65 T C -0.109 174.675 174.700 0.139 0.000 1.501 65 T CA -0.427 61.769 62.100 0.161 0.000 1.036 65 T CB 0.577 69.544 68.868 0.164 0.000 1.379 65 T HN 0.645 nan 8.240 nan 0.000 0.493 66 L N 0.663 121.950 121.223 0.107 0.000 5.712 66 L HA -0.329 4.011 4.340 -0.000 0.000 0.053 66 L C 2.014 178.898 176.870 0.024 0.000 2.787 66 L CA 1.790 56.656 54.840 0.044 0.000 1.527 66 L CB -1.372 40.713 42.059 0.045 0.000 2.908 66 L HN 0.824 nan 8.230 nan 0.000 0.994 67 E N -0.375 119.839 120.200 0.023 0.000 2.110 67 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 67 E C 1.690 178.328 176.600 0.063 0.000 0.988 67 E CA 1.771 58.184 56.400 0.022 0.000 0.804 67 E CB -0.116 29.598 29.700 0.023 0.000 0.745 67 E HN 0.516 nan 8.360 nan 0.000 0.458 68 Q N 0.161 120.021 119.800 0.100 0.000 2.280 68 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 68 Q C 0.523 176.613 176.000 0.150 0.000 0.903 68 Q CA -0.210 55.671 55.803 0.130 0.000 0.948 68 Q CB 1.119 29.944 28.738 0.146 0.000 1.058 68 Q HN 0.070 nan 8.270 nan 0.000 0.493 69 G N -0.955 107.941 108.800 0.160 0.000 2.535 69 G HA2 0.204 4.164 3.960 -0.000 0.000 0.303 69 G HA3 0.204 4.164 3.960 -0.000 0.000 0.303 69 G C -1.090 174.014 174.900 0.341 0.000 1.237 69 G CA -0.614 44.627 45.100 0.234 0.000 0.986 69 G HN 0.434 nan 8.290 nan 0.000 0.494 70 W N -0.652 120.665 121.300 0.028 0.000 5.963 70 W HA -0.181 4.479 4.660 -0.000 0.000 0.400 70 W C 0.868 177.396 176.519 0.016 0.000 1.530 70 W CA 0.534 57.890 57.345 0.017 0.000 1.004 70 W CB -1.772 27.692 29.460 0.007 0.000 2.706 70 W HN 1.030 nan 8.180 nan 0.000 1.495 71 N N 0.075 118.864 118.700 0.149 0.000 2.568 71 N HA -0.248 4.492 4.740 -0.000 0.000 0.277 71 N C 0.710 176.288 175.510 0.113 0.000 1.200 71 N CA 1.047 54.160 53.050 0.105 0.000 0.702 71 N CB -0.916 37.604 38.487 0.055 0.000 0.889 71 N HN 0.577 nan 8.380 nan 0.000 0.546 72 I N 1.034 121.677 120.570 0.123 0.000 2.756 72 I HA -0.164 4.006 4.170 -0.000 0.000 0.262 72 I C 1.905 178.020 176.117 -0.004 0.000 1.225 72 I CA 1.445 62.793 61.300 0.080 0.000 1.472 72 I CB -0.190 37.885 38.000 0.125 0.000 1.094 72 I HN 0.669 nan 8.210 nan 0.000 0.454 73 A N 0.814 123.665 122.820 0.053 0.000 1.972 73 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 73 A C 2.290 179.835 177.584 -0.066 0.000 1.169 73 A CA 1.804 53.845 52.037 0.006 0.000 0.635 73 A CB -0.423 18.671 19.000 0.157 0.000 0.810 73 A HN 0.456 nan 8.150 nan 0.000 0.446 74 R N -1.088 119.400 120.500 -0.020 0.000 2.128 74 R HA 0.152 4.492 4.340 -0.000 0.000 0.211 74 R C 1.770 178.040 176.300 -0.050 0.000 1.067 74 R CA 1.109 57.191 56.100 -0.030 0.000 1.010 74 R CB -0.376 29.922 30.300 -0.002 0.000 0.922 74 R HN 0.359 nan 8.270 nan 0.000 0.457 75 M N -0.037 119.545 119.600 -0.030 0.000 2.446 75 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 75 M C 1.668 177.921 176.300 -0.078 0.000 1.066 75 M CA 1.409 56.690 55.300 -0.033 0.000 1.087 75 M CB -0.707 31.896 32.600 0.004 0.000 1.406 75 M HN 0.314 nan 8.290 nan 0.000 0.459 76 A N -1.303 121.433 122.820 -0.141 0.000 1.993 76 A HA 0.061 4.381 4.320 -0.000 0.000 0.207 76 A C 2.246 179.721 177.584 -0.181 0.000 1.224 76 A CA 0.986 52.902 52.037 -0.201 0.000 0.749 76 A CB -0.487 18.281 19.000 -0.387 0.000 0.884 76 A HN 0.391 nan 8.150 nan 0.000 0.467 77 S N -0.211 115.387 115.700 -0.170 0.000 2.469 77 S HA -0.021 4.449 4.470 -0.000 0.000 0.238 77 S C 1.670 176.243 174.600 -0.045 0.000 0.998 77 S CA 1.021 59.154 58.200 -0.112 0.000 0.957 77 S CB -0.508 62.643 63.200 -0.081 0.000 0.764 77 S HN 0.476 nan 8.310 nan 0.000 0.514 78 L N 0.266 121.463 121.223 -0.044 0.000 2.418 78 L HA 0.215 4.555 4.340 -0.000 0.000 0.218 78 L C 1.570 178.453 176.870 0.022 0.000 1.125 78 L CA 0.566 55.404 54.840 -0.003 0.000 0.835 78 L CB -0.220 41.796 42.059 -0.072 0.000 0.953 78 L HN 0.361 nan 8.230 nan 0.000 0.454 79 M N -0.212 119.380 119.600 -0.015 0.000 2.637 79 M HA 0.147 4.626 4.480 -0.000 0.000 0.286 79 M C 0.352 176.648 176.300 -0.007 0.000 1.246 79 M CA -0.023 55.274 55.300 -0.005 0.000 0.978 79 M CB -0.112 32.478 32.600 -0.017 0.000 1.417 79 M HN 0.193 nan 8.290 nan 0.000 0.487 80 T N -3.565 110.983 114.554 -0.009 0.000 2.645 80 T HA 0.270 4.620 4.350 -0.000 0.000 0.273 80 T C 0.755 175.450 174.700 -0.008 0.000 0.960 80 T CA -0.764 61.326 62.100 -0.018 0.000 1.051 80 T CB 1.040 69.881 68.868 -0.046 0.000 1.366 80 T HN 0.306 nan 8.240 nan 0.000 0.536 81 Q N 0.191 119.981 119.800 -0.017 0.000 2.403 81 Q HA 0.165 4.505 4.340 -0.000 0.000 0.203 81 Q C 0.340 176.329 176.000 -0.020 0.000 0.932 81 Q CA -0.012 55.779 55.803 -0.019 0.000 0.945 81 Q CB -0.256 28.469 28.738 -0.021 0.000 1.045 81 Q HN 0.576 nan 8.270 nan 0.000 0.511 82 I N 4.042 124.604 120.570 -0.013 0.000 2.505 82 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 82 I C -2.077 174.048 176.117 0.015 0.000 1.104 82 I CA -2.220 59.075 61.300 -0.009 0.000 1.387 82 I CB -0.137 37.854 38.000 -0.014 0.000 1.404 82 I HN -0.111 nan 8.210 nan 0.000 0.528 83 P HA 0.031 nan 4.420 nan 0.000 0.269 83 P C 0.715 178.070 177.300 0.091 0.000 1.217 83 P CA 0.103 63.192 63.100 -0.018 0.000 0.783 83 P CB 0.321 31.996 31.700 -0.041 0.000 0.898 84 H N -0.630 118.427 119.070 -0.023 0.000 2.545 84 H HA -0.076 4.480 4.556 -0.000 0.000 0.282 84 H C 1.484 176.800 175.328 -0.020 0.000 1.020 84 H CA 1.132 57.168 56.048 -0.019 0.000 1.243 84 H CB -0.228 29.526 29.762 -0.013 0.000 1.377 84 H HN 0.511 nan 8.280 nan 0.000 0.581 85 T N -1.776 112.829 114.554 0.086 0.000 3.035 85 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 85 T C 1.115 175.820 174.700 0.009 0.000 1.109 85 T CA -0.020 62.100 62.100 0.033 0.000 1.119 85 T CB 0.106 68.976 68.868 0.004 0.000 0.900 85 T HN -0.020 nan 8.240 nan 0.000 0.503 86 S N 1.370 117.073 115.700 0.005 0.000 2.601 86 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 86 S C 0.460 175.052 174.600 -0.014 0.000 1.305 86 S CA -0.696 57.488 58.200 -0.026 0.000 1.022 86 S CB 1.129 64.306 63.200 -0.038 0.000 0.940 86 S HN 0.733 nan 8.310 nan 0.000 0.525 87 A N 1.092 123.895 122.820 -0.027 0.000 2.242 87 A HA 0.896 5.216 4.320 -0.000 0.000 0.304 87 A C -0.206 177.387 177.584 0.015 0.000 1.100 87 A CA -0.516 51.521 52.037 -0.001 0.000 0.860 87 A CB 0.538 19.543 19.000 0.009 0.000 1.168 87 A HN 1.268 nan 8.150 nan 0.000 0.503 88 A N 0.225 123.066 122.820 0.035 0.000 2.512 88 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 88 A C -0.985 176.643 177.584 0.073 0.000 1.054 88 A CA -0.402 51.670 52.037 0.058 0.000 0.756 88 A CB 0.740 19.756 19.000 0.027 0.000 1.293 88 A HN 1.184 nan 8.150 nan 0.000 0.395 89 Q N 0.535 120.401 119.800 0.111 0.000 2.397 89 Q HA 0.793 5.133 4.340 -0.000 0.000 0.275 89 Q C -1.140 174.944 176.000 0.139 0.000 1.090 89 Q CA -0.825 55.040 55.803 0.103 0.000 0.809 89 Q CB 2.076 30.871 28.738 0.095 0.000 1.362 89 Q HN 0.382 nan 8.270 nan 0.000 0.431 90 T N 1.888 116.513 114.554 0.119 0.000 2.801 90 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 90 T C -0.343 174.413 174.700 0.093 0.000 1.020 90 T CA -0.468 61.718 62.100 0.142 0.000 0.948 90 T CB 0.831 69.784 68.868 0.142 0.000 0.962 90 T HN 0.422 nan 8.240 nan 0.000 0.465 91 V N 3.318 123.281 119.914 0.081 0.000 2.465 91 V HA 0.567 4.687 4.120 -0.000 0.000 0.279 91 V C 0.406 176.511 176.094 0.018 0.000 1.045 91 V CA -0.429 61.893 62.300 0.038 0.000 0.938 91 V CB 1.622 33.458 31.823 0.020 0.000 0.986 91 V HN 0.854 nan 8.190 nan 0.000 0.467 92 S N 4.912 120.617 115.700 0.008 0.000 2.605 92 S HA 0.644 5.114 4.470 -0.000 0.000 0.308 92 S C -0.234 174.352 174.600 -0.022 0.000 1.113 92 S CA -0.750 57.447 58.200 -0.004 0.000 1.049 92 S CB 0.661 63.867 63.200 0.009 0.000 1.001 92 S HN 0.810 nan 8.310 nan 0.000 0.480 93 R N 5.366 125.843 120.500 -0.039 0.000 2.583 93 R HA 0.360 4.700 4.340 -0.000 0.000 0.329 93 R C 0.238 176.499 176.300 -0.066 0.000 1.166 93 R CA -0.060 56.011 56.100 -0.047 0.000 1.264 93 R CB -0.674 29.599 30.300 -0.045 0.000 1.324 93 R HN 0.890 nan 8.270 nan 0.000 0.684 94 L N -1.570 119.599 121.223 -0.090 0.000 6.079 94 L HA -0.548 3.792 4.340 -0.000 0.000 0.053 94 L C 1.420 178.213 176.870 -0.127 0.000 2.483 94 L CA 1.697 56.437 54.840 -0.168 0.000 1.581 94 L CB -1.602 40.343 42.059 -0.191 0.000 2.843 94 L HN 0.393 nan 8.230 nan 0.000 1.020 95 C N 0.029 119.275 119.300 -0.092 0.000 2.429 95 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 95 C C 2.181 177.201 174.990 0.049 0.000 1.262 95 C CA 0.795 59.858 59.018 0.076 0.000 1.733 95 C CB -1.628 26.251 27.740 0.231 0.000 2.010 95 C HN 0.850 nan 8.230 nan 0.000 0.483 96 G N 0.138 108.937 108.800 -0.000 0.000 3.210 96 G HA2 0.130 4.090 3.960 -0.000 0.000 0.220 96 G HA3 0.130 4.090 3.960 -0.000 0.000 0.220 96 G C 1.365 176.222 174.900 -0.073 0.000 1.200 96 G CA 0.446 45.526 45.100 -0.033 0.000 0.834 96 G HN 0.498 nan 8.290 nan 0.000 0.524 97 S N 0.656 116.318 115.700 -0.064 0.000 2.365 97 S HA -0.219 4.251 4.470 -0.000 0.000 0.221 97 S C 2.628 177.163 174.600 -0.109 0.000 1.037 97 S CA 1.693 59.848 58.200 -0.076 0.000 1.060 97 S CB -0.401 62.764 63.200 -0.059 0.000 0.974 97 S HN 0.483 nan 8.310 nan 0.000 0.427 98 S N 0.790 116.409 115.700 -0.135 0.000 2.374 98 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 98 S C 1.920 176.429 174.600 -0.152 0.000 1.037 98 S CA 1.689 59.782 58.200 -0.179 0.000 1.024 98 S CB -0.399 62.677 63.200 -0.207 0.000 0.861 98 S HN 0.504 nan 8.310 nan 0.000 0.456 99 M N 0.575 120.084 119.600 -0.152 0.000 2.159 99 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 99 M C 2.037 178.084 176.300 -0.422 0.000 1.063 99 M CA 1.592 56.761 55.300 -0.219 0.000 1.110 99 M CB -0.242 32.244 32.600 -0.189 0.000 1.374 99 M HN 0.282 nan 8.290 nan 0.000 0.411 100 S N 0.622 116.129 115.700 -0.321 0.000 2.402 100 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 100 S C 1.945 176.457 174.600 -0.146 0.000 1.021 100 S CA 1.082 59.111 58.200 -0.284 0.000 0.974 100 S CB -0.403 62.716 63.200 -0.134 0.000 0.800 100 S HN 0.671 nan 8.310 nan 0.000 0.484 101 A N 1.412 124.169 122.820 -0.105 0.000 1.902 101 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 101 A C 2.079 179.663 177.584 -0.001 0.000 1.181 101 A CA 1.255 53.276 52.037 -0.028 0.000 0.623 101 A CB -0.685 18.297 19.000 -0.029 0.000 0.818 101 A HN 0.431 nan 8.150 nan 0.000 0.443 102 L N -0.242 120.970 121.223 -0.018 0.000 2.042 102 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 102 L C 2.241 179.197 176.870 0.143 0.000 1.076 102 L CA 2.372 57.255 54.840 0.071 0.000 0.749 102 L CB -0.881 41.248 42.059 0.117 0.000 0.893 102 L HN 0.600 nan 8.230 nan 0.000 0.432 103 H N -1.882 117.174 119.070 -0.023 0.000 2.357 103 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 103 H C 1.889 177.170 175.328 -0.077 0.000 1.082 103 H CA 1.240 57.258 56.048 -0.050 0.000 1.342 103 H CB -0.064 29.672 29.762 -0.044 0.000 1.389 103 H HN 0.369 nan 8.280 nan 0.000 0.511 104 T N 0.693 115.284 114.554 0.063 0.000 2.759 104 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 104 T C 2.295 176.912 174.700 -0.138 0.000 1.042 104 T CA 1.049 63.142 62.100 -0.012 0.000 1.140 104 T CB -0.270 68.606 68.868 0.014 0.000 0.864 104 T HN 0.441 nan 8.240 nan 0.000 0.455 105 A N 1.441 124.142 122.820 -0.198 0.000 1.855 105 A HA 0.353 4.673 4.320 -0.000 0.000 0.213 105 A C 2.706 179.966 177.584 -0.540 0.000 1.195 105 A CA 1.509 53.192 52.037 -0.590 0.000 0.610 105 A CB -1.253 17.538 19.000 -0.350 0.000 0.837 105 A HN 0.473 nan 8.150 nan 0.000 0.444 106 A N -0.392 122.294 122.820 -0.224 0.000 1.892 106 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 106 A C 2.115 179.606 177.584 -0.155 0.000 1.188 106 A CA 1.990 53.943 52.037 -0.141 0.000 0.631 106 A CB -0.763 18.206 19.000 -0.052 0.000 0.822 106 A HN 0.655 nan 8.150 nan 0.000 0.447 107 Q N -1.044 118.674 119.800 -0.137 0.000 2.224 107 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 107 Q C 2.263 178.193 176.000 -0.117 0.000 0.970 107 Q CA 1.023 56.763 55.803 -0.105 0.000 0.865 107 Q CB -0.315 28.379 28.738 -0.073 0.000 0.922 107 Q HN 0.714 nan 8.270 nan 0.000 0.445 108 A N 0.445 123.138 122.820 -0.212 0.000 2.014 108 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 108 A C 1.898 179.413 177.584 -0.116 0.000 1.163 108 A CA 0.780 52.704 52.037 -0.187 0.000 0.652 108 A CB -0.286 18.493 19.000 -0.370 0.000 0.808 108 A HN 0.274 nan 8.150 nan 0.000 0.449 109 I N -0.973 119.488 120.570 -0.181 0.000 2.277 109 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 109 I C 2.508 178.624 176.117 -0.002 0.000 1.094 109 I CA 1.174 62.456 61.300 -0.030 0.000 1.393 109 I CB -0.384 37.593 38.000 -0.038 0.000 1.078 109 I HN 0.254 nan 8.210 nan 0.000 0.417 110 M N 0.445 120.026 119.600 -0.032 0.000 2.267 110 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 110 M C 1.740 178.037 176.300 -0.005 0.000 1.063 110 M CA 1.891 57.180 55.300 -0.018 0.000 1.090 110 M CB -0.752 31.827 32.600 -0.034 0.000 1.392 110 M HN 0.372 nan 8.290 nan 0.000 0.422 111 T N -3.047 111.504 114.554 -0.004 0.000 3.206 111 T HA 0.413 4.763 4.350 -0.000 0.000 0.253 111 T C 1.220 175.936 174.700 0.027 0.000 1.042 111 T CA 0.182 62.287 62.100 0.008 0.000 0.931 111 T CB -0.113 68.757 68.868 0.004 0.000 1.029 111 T HN 0.592 nan 8.240 nan 0.000 0.564 112 G N 2.340 111.163 108.800 0.039 0.000 2.249 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 112 G C 0.178 175.123 174.900 0.075 0.000 1.036 112 G CA -0.054 45.079 45.100 0.055 0.000 0.824 112 G HN 0.583 nan 8.290 nan 0.000 0.504 113 N N 0.903 119.665 118.700 0.103 0.000 2.635 113 N HA 0.501 5.241 4.740 -0.000 0.000 0.307 113 N C 0.619 176.288 175.510 0.264 0.000 1.433 113 N CA 0.838 53.972 53.050 0.139 0.000 0.973 113 N CB 0.823 39.380 38.487 0.117 0.000 1.304 113 N HN 1.409 nan 8.380 nan 0.000 0.507 114 G N -0.027 108.920 108.800 0.245 0.000 2.379 114 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.609 114 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.609 114 G C -0.644 174.464 174.900 0.347 0.000 1.484 114 G CA -0.605 44.688 45.100 0.322 0.000 0.921 114 G HN 0.062 nan 8.290 nan 0.000 0.658 115 D N -1.071 119.453 120.400 0.206 0.000 2.470 115 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 115 D C 0.674 177.099 176.300 0.209 0.000 1.054 115 D CA 0.873 54.979 54.000 0.177 0.000 0.896 115 D CB 1.615 42.466 40.800 0.086 0.000 1.118 115 D HN 0.325 nan 8.370 nan 0.000 0.497 116 V N 1.696 121.688 119.914 0.130 0.000 2.638 116 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 116 V C -1.005 175.094 176.094 0.008 0.000 1.052 116 V CA -0.677 61.698 62.300 0.125 0.000 0.885 116 V CB 1.926 33.766 31.823 0.029 0.000 0.999 116 V HN -0.135 nan 8.190 nan 0.000 0.424 117 F N 2.498 122.482 119.950 0.057 0.000 2.603 117 F HA 0.748 5.275 4.527 -0.000 0.000 0.317 117 F C -0.186 175.665 175.800 0.085 0.000 1.066 117 F CA -1.025 57.017 58.000 0.070 0.000 0.941 117 F CB 2.384 41.430 39.000 0.076 0.000 1.291 117 F HN 0.147 nan 8.300 nan 0.000 0.472 118 V N 3.388 123.471 119.914 0.282 0.000 2.357 118 V HA 0.475 4.595 4.120 -0.000 0.000 0.281 118 V C -0.615 175.666 176.094 0.312 0.000 1.015 118 V CA -0.746 61.698 62.300 0.241 0.000 0.827 118 V CB 1.198 33.121 31.823 0.168 0.000 1.018 118 V HN 0.615 nan 8.190 nan 0.000 0.432 119 V N 2.150 122.230 119.914 0.276 0.000 2.966 119 V HA 1.150 5.270 4.120 -0.000 0.000 0.317 119 V C 0.452 176.628 176.094 0.138 0.000 1.070 119 V CA 0.120 62.556 62.300 0.228 0.000 1.008 119 V CB 1.418 33.324 31.823 0.139 0.000 1.070 119 V HN 1.121 nan 8.190 nan 0.000 0.457 120 G N -0.270 108.439 108.800 -0.151 0.000 2.333 120 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 120 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 120 G C -0.538 173.575 174.900 -1.312 0.000 1.286 120 G CA 0.115 44.804 45.100 -0.684 0.000 0.865 120 G HN 1.868 nan 8.290 nan 0.000 0.506 121 G N -2.105 105.713 108.800 -1.636 0.000 2.646 121 G HA2 0.787 4.747 3.960 -0.000 0.000 0.291 121 G HA3 0.787 4.747 3.960 -0.000 0.000 0.291 121 G C -1.854 172.596 174.900 -0.749 0.000 1.445 121 G CA 0.322 44.612 45.100 -1.350 0.000 0.814 121 G HN 1.836 nan 8.290 nan 0.000 0.495 122 V N -0.627 119.122 119.914 -0.275 0.000 3.147 122 V HA 0.920 5.040 4.120 -0.000 0.000 0.306 122 V C -1.796 174.327 176.094 0.048 0.000 1.209 122 V CA -0.766 61.573 62.300 0.064 0.000 1.023 122 V CB 2.416 34.499 31.823 0.433 0.000 1.059 122 V HN 1.068 nan 8.190 nan 0.000 0.435 123 E N 2.695 122.901 120.200 0.010 0.000 2.565 123 E HA 0.283 4.633 4.350 -0.000 0.000 0.343 123 E C -1.492 175.080 176.600 -0.048 0.000 0.968 123 E CA -0.337 56.065 56.400 0.003 0.000 0.773 123 E CB 0.492 30.164 29.700 -0.048 0.000 1.513 123 E HN 0.750 nan 8.360 nan 0.000 0.384 124 H N 6.497 125.522 119.070 -0.076 0.000 2.726 124 H HA 0.225 4.781 4.556 -0.000 0.000 0.244 124 H C 0.783 176.039 175.328 -0.120 0.000 1.669 124 H CA 0.058 56.017 56.048 -0.149 0.000 1.293 124 H CB 0.224 29.875 29.762 -0.185 0.000 1.640 124 H HN 0.700 nan 8.280 nan 0.000 0.553 125 M N 1.278 120.825 119.600 -0.089 0.000 2.346 125 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 125 M C 2.323 178.636 176.300 0.020 0.000 1.064 125 M CA 1.348 56.613 55.300 -0.058 0.000 1.083 125 M CB 0.038 32.525 32.600 -0.188 0.000 1.399 125 M HN 0.548 nan 8.290 nan 0.000 0.435 126 G N -0.349 108.463 108.800 0.019 0.000 2.421 126 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 126 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 126 G C 1.105 176.152 174.900 0.245 0.000 1.171 126 G CA 0.981 46.141 45.100 0.100 0.000 0.775 126 G HN 0.525 nan 8.290 nan 0.000 0.543 127 H N -0.843 118.374 119.070 0.245 0.000 2.287 127 H HA 0.135 4.691 4.556 -0.000 0.000 0.309 127 H C 0.833 176.156 175.328 -0.008 0.000 1.059 127 H CA 0.406 56.461 56.048 0.010 0.000 1.357 127 H CB 0.221 29.880 29.762 -0.172 0.000 1.409 127 H HN 0.107 nan 8.280 nan 0.000 0.515 128 V N 3.778 123.802 119.914 0.184 0.000 2.096 128 V HA 0.017 4.136 4.120 -0.000 0.000 0.259 128 V C 0.328 176.505 176.094 0.138 0.000 1.420 128 V CA -0.513 61.866 62.300 0.131 0.000 1.336 128 V CB -0.498 31.417 31.823 0.153 0.000 1.394 128 V HN 0.357 nan 8.190 nan 0.000 0.494 129 S N 3.948 119.718 115.700 0.116 0.000 2.569 129 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 129 S C 1.350 176.052 174.600 0.170 0.000 1.353 129 S CA 0.195 58.463 58.200 0.114 0.000 1.023 129 S CB 0.489 63.751 63.200 0.104 0.000 0.876 129 S HN 0.753 nan 8.310 nan 0.000 0.540 130 M N 0.100 119.794 119.600 0.157 0.000 2.394 130 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 130 M C 1.091 177.527 176.300 0.226 0.000 1.073 130 M CA 1.198 56.654 55.300 0.259 0.000 1.111 130 M CB -0.396 32.425 32.600 0.369 0.000 1.401 130 M HN 0.445 nan 8.290 nan 0.000 0.448 131 M N -0.263 119.450 119.600 0.188 0.000 2.495 131 M HA 0.187 4.667 4.480 -0.000 0.000 0.237 131 M C 0.037 176.438 176.300 0.168 0.000 1.131 131 M CA 0.285 55.681 55.300 0.161 0.000 1.032 131 M CB -1.373 31.310 32.600 0.139 0.000 1.513 131 M HN 0.320 nan 8.290 nan 0.000 0.488 132 H N 0.552 119.676 119.070 0.090 0.000 2.646 132 H HA 0.429 4.985 4.556 -0.000 0.000 0.325 132 H C 0.763 176.136 175.328 0.074 0.000 1.075 132 H CA 0.702 56.795 56.048 0.075 0.000 1.421 132 H CB 0.559 30.365 29.762 0.074 0.000 1.461 132 H HN 0.526 nan 8.280 nan 0.000 0.525 133 G N 3.902 112.387 108.800 -0.524 0.000 2.363 133 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.286 133 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.286 133 G C -0.851 173.974 174.900 -0.125 0.000 0.975 133 G CA 0.494 45.365 45.100 -0.381 0.000 1.309 133 G HN 0.607 nan 8.290 nan 0.000 0.491 134 V N 1.217 121.099 119.914 -0.054 0.000 2.409 134 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 134 V C -0.348 175.749 176.094 0.006 0.000 1.017 134 V CA -0.659 61.641 62.300 -0.001 0.000 0.841 134 V CB 2.014 33.858 31.823 0.035 0.000 1.003 134 V HN 0.505 nan 8.190 nan 0.000 0.426 135 D N 5.711 126.115 120.400 0.007 0.000 2.472 135 D HA 0.535 5.175 4.640 -0.000 0.000 0.234 135 D C -2.170 174.147 176.300 0.029 0.000 1.088 135 D CA -1.266 52.744 54.000 0.016 0.000 0.882 135 D CB 1.292 42.099 40.800 0.011 0.000 1.037 135 D HN 0.347 nan 8.370 nan 0.000 0.520 136 P HA 0.096 nan 4.420 nan 0.000 0.265 136 P C -0.506 176.829 177.300 0.058 0.000 1.187 136 P CA -0.247 62.880 63.100 0.044 0.000 0.766 136 P CB 0.452 32.177 31.700 0.042 0.000 0.820 137 N N 3.518 122.262 118.700 0.072 0.000 2.439 137 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 137 N C -1.793 173.802 175.510 0.141 0.000 1.003 137 N CA -2.041 51.079 53.050 0.116 0.000 0.942 137 N CB 1.019 39.569 38.487 0.105 0.000 1.115 137 N HN 0.112 nan 8.380 nan 0.000 0.505 138 P HA -0.115 nan 4.420 nan 0.000 0.216 138 P C 0.426 177.740 177.300 0.024 0.000 1.153 138 P CA 1.477 64.600 63.100 0.037 0.000 0.858 138 P CB 0.162 31.833 31.700 -0.049 0.000 0.789 139 H N -2.264 116.850 119.070 0.073 0.000 2.489 139 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 139 H C 1.804 177.258 175.328 0.209 0.000 1.066 139 H CA 1.144 57.269 56.048 0.129 0.000 1.305 139 H CB -0.797 29.065 29.762 0.167 0.000 1.386 139 H HN 0.075 nan 8.280 nan 0.000 0.551 140 M N 0.155 119.917 119.600 0.271 0.000 2.279 140 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 140 M C 1.599 178.008 176.300 0.182 0.000 1.062 140 M CA 1.150 56.591 55.300 0.235 0.000 1.099 140 M CB -0.077 32.604 32.600 0.134 0.000 1.394 140 M HN 0.021 nan 8.290 nan 0.000 0.426 141 S N -0.151 115.607 115.700 0.096 0.000 2.515 141 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 141 S C 1.452 176.034 174.600 -0.030 0.000 0.987 141 S CA 0.531 58.748 58.200 0.029 0.000 0.936 141 S CB -0.358 62.840 63.200 -0.003 0.000 0.766 141 S HN 0.497 nan 8.310 nan 0.000 0.528 142 L N 0.026 121.199 121.223 -0.083 0.000 2.509 142 L HA 0.236 4.576 4.340 -0.000 0.000 0.222 142 L C 0.591 177.131 176.870 -0.550 0.000 1.123 142 L CA 1.324 55.953 54.840 -0.351 0.000 0.856 142 L CB -0.212 41.538 42.059 -0.514 0.000 0.985 142 L HN 0.267 nan 8.230 nan 0.000 0.456 143 Y N -1.648 118.664 120.300 0.020 0.000 2.448 143 Y HA 0.689 5.239 4.550 0.000 0.000 0.257 143 Y C 0.713 176.619 175.900 0.010 0.000 1.089 143 Y CA -0.031 58.078 58.100 0.015 0.000 1.245 143 Y CB 0.032 38.504 38.460 0.020 0.000 1.282 143 Y HN 0.039 nan 8.280 nan 0.000 0.529 144 A N 0.235 123.137 122.820 0.137 0.000 2.515 144 A HA 0.856 5.176 4.320 -0.000 0.000 0.299 144 A C -1.466 176.145 177.584 0.045 0.000 1.179 144 A CA -0.510 51.575 52.037 0.080 0.000 0.656 144 A CB 0.126 19.177 19.000 0.085 0.000 1.306 144 A HN 0.092 nan 8.150 nan 0.000 0.459 145 A N 0.237 123.075 122.820 0.029 0.000 2.260 145 A HA 0.535 4.855 4.320 -0.000 0.000 0.308 145 A C 0.890 178.485 177.584 0.019 0.000 1.254 145 A CA 0.070 52.116 52.037 0.015 0.000 0.874 145 A CB 0.402 19.405 19.000 0.004 0.000 1.153 145 A HN 0.911 nan 8.150 nan 0.000 0.527 146 K N 2.512 122.924 120.400 0.020 0.000 2.160 146 K HA -0.205 4.114 4.320 -0.000 0.000 0.206 146 K C 1.801 178.411 176.600 0.017 0.000 1.047 146 K CA 1.718 58.019 56.287 0.023 0.000 0.930 146 K CB -0.151 32.362 32.500 0.022 0.000 0.720 146 K HN 0.799 nan 8.250 nan 0.000 0.450 147 A N 0.483 123.307 122.820 0.008 0.000 2.019 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 147 A C 1.990 179.565 177.584 -0.015 0.000 1.164 147 A CA 1.809 53.845 52.037 -0.001 0.000 0.644 147 A CB -0.397 18.598 19.000 -0.008 0.000 0.805 147 A HN 0.357 nan 8.150 nan 0.000 0.449 148 S N -0.301 115.393 115.700 -0.010 0.000 2.469 148 S HA -0.045 4.424 4.470 -0.000 0.000 0.238 148 S C 1.865 176.458 174.600 -0.011 0.000 0.998 148 S CA 0.836 59.026 58.200 -0.016 0.000 0.957 148 S CB -0.362 62.837 63.200 -0.003 0.000 0.764 148 S HN 0.777 nan 8.310 nan 0.000 0.514 149 G N 1.136 109.937 108.800 0.002 0.000 2.403 149 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 149 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 149 G C 0.496 175.405 174.900 0.015 0.000 1.154 149 G CA -0.038 45.069 45.100 0.012 0.000 0.784 149 G HN 0.410 nan 8.290 nan 0.000 0.538 150 M N 2.090 121.691 119.600 0.003 0.000 2.341 150 M HA 0.161 4.641 4.480 -0.000 0.000 0.336 150 M C 1.282 177.527 176.300 -0.091 0.000 1.489 150 M CA -0.340 54.957 55.300 -0.005 0.000 1.278 150 M CB 1.222 33.823 32.600 0.001 0.000 1.657 150 M HN 0.058 nan 8.290 nan 0.000 0.455 151 M N 1.606 121.195 119.600 -0.018 0.000 2.143 151 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 151 M C 2.032 178.072 176.300 -0.433 0.000 1.071 151 M CA 1.994 57.290 55.300 -0.006 0.000 1.088 151 M CB -1.689 31.094 32.600 0.306 0.000 1.360 151 M HN 0.863 nan 8.290 nan 0.000 0.404 152 G N 0.326 108.661 108.800 -0.776 0.000 2.418 152 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.217 152 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.217 152 G C 1.688 175.795 174.900 -1.322 0.000 1.158 152 G CA 0.477 44.361 45.100 -2.027 0.000 0.771 152 G HN 0.441 nan 8.290 nan 0.000 0.545 153 L N 1.187 121.984 121.223 -0.711 0.000 2.217 153 L HA -0.014 4.325 4.340 -0.000 0.000 0.211 153 L C 3.206 179.893 176.870 -0.304 0.000 1.107 153 L CA 1.495 56.113 54.840 -0.370 0.000 0.783 153 L CB -0.752 41.198 42.059 -0.181 0.000 0.919 153 L HN 0.404 nan 8.230 nan 0.000 0.442 154 T N -2.847 111.521 114.554 -0.310 0.000 3.035 154 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 154 T C 1.797 176.351 174.700 -0.244 0.000 1.109 154 T CA 0.851 62.828 62.100 -0.204 0.000 1.119 154 T CB -0.025 68.766 68.868 -0.128 0.000 0.900 154 T HN 0.291 nan 8.240 nan 0.000 0.503 155 A N 1.414 123.962 122.820 -0.455 0.000 1.935 155 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 155 A C 2.455 179.880 177.584 -0.264 0.000 1.178 155 A CA 0.613 52.385 52.037 -0.441 0.000 0.640 155 A CB -0.290 18.112 19.000 -0.997 0.000 0.825 155 A HN 0.388 nan 8.150 nan 0.000 0.447 156 E N -0.413 119.626 120.200 -0.268 0.000 2.051 156 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 156 E C 1.992 178.542 176.600 -0.084 0.000 0.991 156 E CA 1.484 57.803 56.400 -0.134 0.000 0.799 156 E CB -0.412 29.223 29.700 -0.108 0.000 0.748 156 E HN 0.712 nan 8.360 nan 0.000 0.449 157 M N 0.374 119.918 119.600 -0.093 0.000 2.108 157 M HA -0.178 4.301 4.480 -0.000 0.000 0.261 157 M C 2.213 178.495 176.300 -0.031 0.000 1.066 157 M CA 1.345 56.611 55.300 -0.055 0.000 1.107 157 M CB -0.023 32.542 32.600 -0.059 0.000 1.356 157 M HN 0.053 nan 8.290 nan 0.000 0.406 158 L N -0.692 120.504 121.223 -0.046 0.000 2.156 158 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 158 L C 2.392 179.265 176.870 0.005 0.000 1.095 158 L CA 1.072 55.897 54.840 -0.025 0.000 0.770 158 L CB -0.841 41.172 42.059 -0.076 0.000 0.914 158 L HN 0.500 nan 8.230 nan 0.000 0.439 159 G N -0.720 108.069 108.800 -0.017 0.000 2.509 159 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 159 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 159 G C 1.649 176.564 174.900 0.026 0.000 1.124 159 G CA 0.344 45.447 45.100 0.006 0.000 0.776 159 G HN 0.177 nan 8.290 nan 0.000 0.547 160 K N -0.403 120.009 120.400 0.021 0.000 2.313 160 K HA 0.302 4.622 4.320 -0.000 0.000 0.197 160 K C 2.374 178.990 176.600 0.027 0.000 1.061 160 K CA 0.046 56.344 56.287 0.018 0.000 0.980 160 K CB -0.195 32.306 32.500 0.002 0.000 0.888 160 K HN 0.307 nan 8.250 nan 0.000 0.502 161 M N 0.189 119.824 119.600 0.057 0.000 2.175 161 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 161 M C 0.885 177.198 176.300 0.022 0.000 1.063 161 M CA 1.601 56.933 55.300 0.054 0.000 1.119 161 M CB -0.211 32.455 32.600 0.111 0.000 1.377 161 M HN 0.143 nan 8.290 nan 0.000 0.415 162 H N -0.824 118.222 119.070 -0.041 0.000 2.594 162 H HA 0.323 4.878 4.556 -0.000 0.000 0.279 162 H C 0.543 175.859 175.328 -0.019 0.000 1.042 162 H CA 0.164 56.194 56.048 -0.029 0.000 1.177 162 H CB -0.027 29.725 29.762 -0.017 0.000 1.524 162 H HN 0.430 nan 8.280 nan 0.000 0.537 163 G N 1.483 110.329 108.800 0.076 0.000 2.374 163 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.289 163 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.289 163 G C -0.645 174.283 174.900 0.046 0.000 1.004 163 G CA -0.090 45.035 45.100 0.042 0.000 1.292 163 G HN 0.237 nan 8.290 nan 0.000 0.502 164 I N 1.818 122.415 120.570 0.044 0.000 2.354 164 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 164 I C 0.877 177.015 176.117 0.036 0.000 1.007 164 I CA -0.472 60.849 61.300 0.035 0.000 1.167 164 I CB 1.642 39.657 38.000 0.025 0.000 1.320 164 I HN 0.481 nan 8.210 nan 0.000 0.458 165 S N 4.937 120.659 115.700 0.036 0.000 2.645 165 S HA 0.403 4.873 4.470 -0.000 0.000 0.266 165 S C 1.219 175.849 174.600 0.051 0.000 1.258 165 S CA -0.535 57.688 58.200 0.039 0.000 0.990 165 S CB 1.315 64.536 63.200 0.035 0.000 0.967 165 S HN 0.626 nan 8.310 nan 0.000 0.556 166 R N 0.874 121.405 120.500 0.052 0.000 2.081 166 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 166 R C 1.871 178.211 176.300 0.067 0.000 1.131 166 R CA 2.091 58.228 56.100 0.062 0.000 0.960 166 R CB -1.010 29.323 30.300 0.054 0.000 0.856 166 R HN 0.892 nan 8.270 nan 0.000 0.436 167 E N -0.253 119.981 120.200 0.056 0.000 2.333 167 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 167 E C 1.883 178.524 176.600 0.070 0.000 1.007 167 E CA 1.108 57.542 56.400 0.057 0.000 0.845 167 E CB 0.037 29.764 29.700 0.045 0.000 0.766 167 E HN 0.561 nan 8.360 nan 0.000 0.507 168 Q N 0.076 119.919 119.800 0.071 0.000 2.226 168 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 168 Q C 2.075 178.147 176.000 0.119 0.000 0.945 168 Q CA 0.440 56.291 55.803 0.080 0.000 0.861 168 Q CB 0.163 28.933 28.738 0.053 0.000 0.953 168 Q HN 0.267 nan 8.270 nan 0.000 0.490 169 Q N 0.807 120.678 119.800 0.118 0.000 2.050 169 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 169 Q C 1.407 177.526 176.000 0.199 0.000 0.980 169 Q CA 1.293 57.195 55.803 0.166 0.000 0.840 169 Q CB 0.082 28.906 28.738 0.143 0.000 0.898 169 Q HN 0.358 nan 8.270 nan 0.000 0.424 170 D N 0.337 120.825 120.400 0.148 0.000 2.219 170 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 170 D C 1.654 178.035 176.300 0.136 0.000 0.970 170 D CA 1.083 55.163 54.000 0.133 0.000 0.851 170 D CB -0.067 40.792 40.800 0.098 0.000 0.943 170 D HN 0.247 nan 8.370 nan 0.000 0.488 171 A N 0.361 123.268 122.820 0.144 0.000 1.969 171 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 171 A C 1.912 179.610 177.584 0.190 0.000 1.169 171 A CA 0.635 52.757 52.037 0.141 0.000 0.635 171 A CB -0.692 18.384 19.000 0.127 0.000 0.810 171 A HN 0.205 nan 8.150 nan 0.000 0.445 172 F N 0.606 120.591 119.950 0.059 0.000 2.367 172 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 172 F C 2.356 178.190 175.800 0.056 0.000 1.094 172 F CA 0.443 58.475 58.000 0.053 0.000 1.409 172 F CB -0.330 38.700 39.000 0.049 0.000 1.064 172 F HN 0.235 nan 8.300 nan 0.000 0.528 173 A N -0.146 122.710 122.820 0.059 0.000 1.873 173 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 173 A C 2.278 179.878 177.584 0.027 0.000 1.186 173 A CA 1.893 53.926 52.037 -0.006 0.000 0.616 173 A CB -1.320 17.756 19.000 0.127 0.000 0.823 173 A HN 0.181 nan 8.150 nan 0.000 0.442 174 V N 0.485 120.452 119.914 0.089 0.000 2.392 174 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 174 V C 2.645 178.770 176.094 0.051 0.000 1.059 174 V CA 2.339 64.703 62.300 0.107 0.000 1.051 174 V CB -0.951 30.919 31.823 0.078 0.000 0.658 174 V HN 0.696 nan 8.190 nan 0.000 0.455 175 R N 0.043 120.530 120.500 -0.022 0.000 2.091 175 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 175 R C 2.596 178.824 176.300 -0.120 0.000 1.136 175 R CA 1.990 58.055 56.100 -0.059 0.000 0.959 175 R CB -0.458 29.797 30.300 -0.074 0.000 0.856 175 R HN 0.477 nan 8.270 nan 0.000 0.437 176 S N -0.256 115.283 115.700 -0.269 0.000 2.348 176 S HA -0.171 4.298 4.470 -0.000 0.000 0.221 176 S C 1.899 176.414 174.600 -0.142 0.000 1.033 176 S CA 1.105 59.133 58.200 -0.287 0.000 1.010 176 S CB -0.357 62.568 63.200 -0.458 0.000 0.891 176 S HN 0.523 nan 8.310 nan 0.000 0.442 177 H N 0.989 120.040 119.070 -0.032 0.000 2.319 177 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 177 H C 2.389 177.756 175.328 0.065 0.000 1.092 177 H CA 1.872 57.934 56.048 0.022 0.000 1.302 177 H CB -0.730 29.032 29.762 0.001 0.000 1.373 177 H HN 0.596 nan 8.280 nan 0.000 0.497 178 Q N 0.673 120.573 119.800 0.167 0.000 1.975 178 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 178 Q C 2.549 178.629 176.000 0.133 0.000 0.990 178 Q CA 1.402 57.288 55.803 0.138 0.000 0.845 178 Q CB -0.142 28.648 28.738 0.087 0.000 0.913 178 Q HN 0.366 nan 8.270 nan 0.000 0.420 179 L N 0.204 121.476 121.223 0.081 0.000 2.127 179 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 179 L C 2.546 179.484 176.870 0.114 0.000 1.089 179 L CA 0.931 55.814 54.840 0.072 0.000 0.757 179 L CB -0.557 41.526 42.059 0.041 0.000 0.899 179 L HN 0.380 nan 8.230 nan 0.000 0.434 180 A N -0.570 122.344 122.820 0.157 0.000 1.873 180 A HA -0.299 4.021 4.320 -0.000 0.000 0.215 180 A C 2.113 179.851 177.584 0.257 0.000 1.186 180 A CA 1.933 54.124 52.037 0.256 0.000 0.616 180 A CB -0.789 18.347 19.000 0.227 0.000 0.823 180 A HN 0.501 nan 8.150 nan 0.000 0.442 181 H N -0.146 119.004 119.070 0.134 0.000 2.357 181 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 181 H C 2.009 177.363 175.328 0.043 0.000 1.082 181 H CA 2.128 58.236 56.048 0.100 0.000 1.342 181 H CB -0.131 29.681 29.762 0.082 0.000 1.389 181 H HN 0.477 nan 8.280 nan 0.000 0.511 182 K N -0.221 120.167 120.400 -0.021 0.000 2.009 182 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 182 K C 2.323 178.832 176.600 -0.152 0.000 1.049 182 K CA 1.272 57.498 56.287 -0.102 0.000 0.929 182 K CB -0.343 32.153 32.500 -0.007 0.000 0.714 182 K HN 0.343 nan 8.250 nan 0.000 0.440 183 A N 0.420 123.156 122.820 -0.140 0.000 1.933 183 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 183 A C 2.168 179.460 177.584 -0.486 0.000 1.175 183 A CA 2.193 54.039 52.037 -0.317 0.000 0.628 183 A CB -0.982 17.761 19.000 -0.428 0.000 0.814 183 A HN 0.451 nan 8.150 nan 0.000 0.444 184 T N -0.198 114.155 114.554 -0.335 0.000 2.643 184 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 184 T C 1.910 176.521 174.700 -0.148 0.000 1.045 184 T CA 1.789 63.809 62.100 -0.134 0.000 1.155 184 T CB -0.560 68.381 68.868 0.122 0.000 0.863 184 T HN 0.168 nan 8.240 nan 0.000 0.420 185 V N 1.616 121.389 119.914 -0.234 0.000 2.332 185 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 185 V C 2.108 178.112 176.094 -0.151 0.000 1.055 185 V CA 1.615 63.786 62.300 -0.215 0.000 1.038 185 V CB -0.622 31.004 31.823 -0.329 0.000 0.651 185 V HN 0.568 nan 8.190 nan 0.000 0.450 186 E N 0.338 120.440 120.200 -0.163 0.000 2.485 186 E HA 0.237 4.586 4.350 -0.000 0.000 0.194 186 E C 1.121 177.644 176.600 -0.128 0.000 1.098 186 E CA 0.365 56.691 56.400 -0.123 0.000 0.878 186 E CB -0.270 29.365 29.700 -0.107 0.000 0.939 186 E HN 0.644 nan 8.360 nan 0.000 0.503 187 G N 2.437 111.153 108.800 -0.141 0.000 2.331 187 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 187 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 187 G C 0.477 175.271 174.900 -0.177 0.000 0.879 187 G CA 0.166 45.192 45.100 -0.122 0.000 1.287 187 G HN 0.106 nan 8.290 nan 0.000 0.383 188 K N 0.590 120.796 120.400 -0.323 0.000 2.511 188 K HA 0.206 4.526 4.320 -0.000 0.000 0.209 188 K C 1.605 178.005 176.600 -0.335 0.000 1.301 188 K CA 0.226 56.247 56.287 -0.444 0.000 0.967 188 K CB 0.365 32.378 32.500 -0.810 0.000 1.109 188 K HN 0.555 nan 8.250 nan 0.000 0.561 189 F N 1.552 121.414 119.950 -0.147 0.000 2.727 189 F HA 0.201 4.727 4.527 -0.000 0.000 0.302 189 F C 2.163 177.937 175.800 -0.044 0.000 1.097 189 F CA -0.181 57.768 58.000 -0.084 0.000 1.330 189 F CB 0.401 39.377 39.000 -0.040 0.000 1.084 189 F HN -0.085 nan 8.300 nan 0.000 0.578 190 K N 1.019 121.482 120.400 0.105 0.000 2.103 190 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 190 K C 1.253 177.878 176.600 0.042 0.000 1.048 190 K CA 1.907 58.230 56.287 0.060 0.000 0.930 190 K CB -0.079 32.432 32.500 0.019 0.000 0.716 190 K HN 0.202 nan 8.250 nan 0.000 0.444 191 D N 0.227 120.652 120.400 0.041 0.000 2.269 191 D HA -0.135 4.504 4.640 -0.000 0.000 0.208 191 D C 1.575 177.887 176.300 0.020 0.000 0.963 191 D CA 1.171 55.189 54.000 0.029 0.000 0.864 191 D CB 0.234 41.056 40.800 0.036 0.000 0.936 191 D HN 0.636 nan 8.370 nan 0.000 0.505 192 E N 0.427 120.648 120.200 0.036 0.000 2.330 192 E HA 0.058 4.408 4.350 -0.000 0.000 0.200 192 E C 0.967 177.468 176.600 -0.165 0.000 0.922 192 E CA -0.099 56.254 56.400 -0.079 0.000 0.935 192 E CB 0.207 29.961 29.700 0.090 0.000 0.917 192 E HN 0.103 nan 8.360 nan 0.000 0.491 193 I N 3.170 123.709 120.570 -0.052 0.000 2.517 193 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 193 I C -0.097 175.992 176.117 -0.047 0.000 1.106 193 I CA -0.297 60.971 61.300 -0.053 0.000 1.402 193 I CB 0.595 38.608 38.000 0.023 0.000 1.399 193 I HN 0.139 nan 8.210 nan 0.000 0.535 194 I N 9.188 129.718 120.570 -0.066 0.000 2.297 194 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 194 I C -2.080 174.044 176.117 0.012 0.000 1.033 194 I CA -2.617 58.655 61.300 -0.047 0.000 1.253 194 I CB 0.380 38.328 38.000 -0.088 0.000 1.396 194 I HN 0.178 nan 8.210 nan 0.000 0.476 195 P HA 0.059 nan 4.420 nan 0.000 0.258 195 P C -0.329 177.046 177.300 0.126 0.000 1.172 195 P CA 0.536 63.677 63.100 0.069 0.000 0.762 195 P CB 0.421 32.154 31.700 0.054 0.000 0.764 196 M N 2.881 122.567 119.600 0.143 0.000 2.393 196 M HA 0.247 4.727 4.480 -0.000 0.000 0.299 196 M C -0.695 175.683 176.300 0.130 0.000 1.103 196 M CA -0.700 54.710 55.300 0.184 0.000 0.910 196 M CB 1.942 34.669 32.600 0.213 0.000 1.659 196 M HN 0.226 nan 8.290 nan 0.000 0.445 197 Q N 1.952 121.784 119.800 0.053 0.000 2.364 197 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 197 Q C -0.041 175.961 176.000 0.003 0.000 0.999 197 Q CA 0.219 56.027 55.803 0.008 0.000 0.886 197 Q CB 1.236 29.922 28.738 -0.086 0.000 1.243 197 Q HN 0.896 nan 8.270 nan 0.000 0.415 198 G N 0.837 109.645 108.800 0.014 0.000 2.682 198 G HA2 0.531 4.490 3.960 -0.000 0.000 0.303 198 G HA3 0.531 4.490 3.960 -0.000 0.000 0.303 198 G C -2.051 172.815 174.900 -0.056 0.000 1.341 198 G CA -0.542 44.526 45.100 -0.054 0.000 0.784 198 G HN 0.438 nan 8.290 nan 0.000 0.497 199 Y N 0.210 120.568 120.300 0.097 0.000 2.499 199 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 199 Y C 0.102 176.148 175.900 0.244 0.000 0.987 199 Y CA -0.874 57.344 58.100 0.196 0.000 1.044 199 Y CB 2.178 40.703 38.460 0.108 0.000 1.245 199 Y HN 0.796 nan 8.280 nan 0.000 0.461 200 D N -0.502 120.162 120.400 0.441 0.000 2.539 200 D HA 0.255 4.895 4.640 -0.000 0.000 0.280 200 D C 0.497 176.935 176.300 0.231 0.000 1.208 200 D CA -0.438 53.768 54.000 0.344 0.000 1.088 200 D CB 0.661 41.602 40.800 0.235 0.000 1.149 200 D HN 0.476 nan 8.370 nan 0.000 0.596 201 E N -0.440 119.850 120.200 0.149 0.000 2.023 201 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 201 E C 1.565 178.239 176.600 0.123 0.000 1.003 201 E CA 1.374 57.836 56.400 0.103 0.000 0.809 201 E CB -0.394 29.339 29.700 0.055 0.000 0.755 201 E HN 0.345 nan 8.360 nan 0.000 0.449 202 N N -0.221 118.548 118.700 0.116 0.000 2.519 202 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 202 N C 0.811 176.556 175.510 0.391 0.000 1.062 202 N CA 1.265 54.440 53.050 0.208 0.000 0.910 202 N CB 0.436 38.969 38.487 0.075 0.000 0.958 202 N HN 0.373 nan 8.380 nan 0.000 0.445 203 G N 0.027 109.063 108.800 0.394 0.000 2.130 203 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 203 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 203 G C -0.282 174.916 174.900 0.497 0.000 0.999 203 G CA -0.522 44.808 45.100 0.383 0.000 0.686 203 G HN 0.143 nan 8.290 nan 0.000 0.515 204 F N -0.440 119.620 119.950 0.184 0.000 2.389 204 F HA 0.662 5.189 4.527 -0.000 0.000 0.337 204 F C 0.662 176.489 175.800 0.045 0.000 1.112 204 F CA -1.540 56.526 58.000 0.111 0.000 1.192 204 F CB 1.253 40.285 39.000 0.053 0.000 1.185 204 F HN 0.082 nan 8.300 nan 0.000 0.552 205 L N 5.109 126.359 121.223 0.046 0.000 2.265 205 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 205 L C -0.504 176.312 176.870 -0.089 0.000 1.058 205 L CA -0.132 54.578 54.840 -0.218 0.000 0.809 205 L CB -0.236 41.669 42.059 -0.257 0.000 1.179 205 L HN 0.749 nan 8.230 nan 0.000 0.429 206 K N 4.287 124.633 120.400 -0.091 0.000 2.555 206 K HA 0.555 4.875 4.320 -0.000 0.000 0.279 206 K C -1.406 175.162 176.600 -0.053 0.000 0.986 206 K CA -0.905 55.330 56.287 -0.087 0.000 0.880 206 K CB 1.266 33.675 32.500 -0.152 0.000 1.474 206 K HN 0.429 nan 8.250 nan 0.000 0.433 207 I N 2.030 122.551 120.570 -0.081 0.000 2.331 207 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 207 I C -0.833 175.244 176.117 -0.065 0.000 0.998 207 I CA -0.780 60.528 61.300 0.012 0.000 1.267 207 I CB 0.475 38.483 38.000 0.014 0.000 1.386 207 I HN 0.401 nan 8.210 nan 0.000 0.476 208 F N 3.932 123.821 119.950 -0.102 0.000 2.399 208 F HA 0.243 4.770 4.527 -0.000 0.000 0.334 208 F C 0.682 176.396 175.800 -0.142 0.000 1.097 208 F CA -0.775 57.106 58.000 -0.199 0.000 1.076 208 F CB 1.104 39.853 39.000 -0.419 0.000 1.162 208 F HN 0.529 nan 8.300 nan 0.000 0.495 209 D N -1.233 119.202 120.400 0.060 0.000 2.538 209 D HA 0.095 4.735 4.640 -0.000 0.000 0.241 209 D C -0.433 175.958 176.300 0.152 0.000 1.297 209 D CA -0.084 53.972 54.000 0.095 0.000 0.804 209 D CB -0.409 40.456 40.800 0.110 0.000 1.122 209 D HN 0.363 nan 8.370 nan 0.000 0.519 210 Y N -0.835 119.553 120.300 0.147 0.000 2.833 210 Y HA 0.719 5.269 4.550 -0.000 0.000 0.323 210 Y C -0.990 174.995 175.900 0.141 0.000 1.220 210 Y CA -1.374 56.814 58.100 0.146 0.000 1.174 210 Y CB 0.815 39.358 38.460 0.139 0.000 1.404 210 Y HN -0.334 nan 8.280 nan 0.000 0.607 211 D N 0.678 121.319 120.400 0.400 0.000 2.471 211 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 211 D C -0.126 176.391 176.300 0.362 0.000 1.116 211 D CA -0.245 53.885 54.000 0.216 0.000 0.853 211 D CB 1.933 42.821 40.800 0.147 0.000 1.123 211 D HN 0.760 nan 8.370 nan 0.000 0.540 212 E N 0.517 120.852 120.200 0.225 0.000 2.077 212 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 212 E C 1.898 178.602 176.600 0.173 0.000 0.989 212 E CA 1.429 57.992 56.400 0.271 0.000 0.800 212 E CB 0.079 29.854 29.700 0.125 0.000 0.746 212 E HN 0.531 nan 8.360 nan 0.000 0.452 213 T N 0.248 114.870 114.554 0.113 0.000 2.802 213 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 213 T C 1.103 175.902 174.700 0.164 0.000 1.062 213 T CA 0.674 62.836 62.100 0.103 0.000 1.133 213 T CB -0.610 68.295 68.868 0.061 0.000 0.852 213 T HN 0.012 nan 8.240 nan 0.000 0.485 214 I N 2.218 122.905 120.570 0.195 0.000 2.436 214 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 214 I C 0.595 176.804 176.117 0.153 0.000 1.083 214 I CA -0.156 61.294 61.300 0.250 0.000 1.372 214 I CB 0.329 38.492 38.000 0.271 0.000 1.408 214 I HN 0.048 nan 8.210 nan 0.000 0.516 215 R N 7.738 128.292 120.500 0.090 0.000 2.346 215 R HA 0.252 4.592 4.340 -0.000 0.000 0.309 215 R C -1.890 174.271 176.300 -0.231 0.000 1.119 215 R CA -1.542 54.468 56.100 -0.150 0.000 1.112 215 R CB 0.949 31.082 30.300 -0.277 0.000 1.132 215 R HN 0.357 nan 8.270 nan 0.000 0.538 216 P HA -0.200 nan 4.420 nan 0.000 0.218 216 P C 0.475 177.651 177.300 -0.206 0.000 1.148 216 P CA 1.177 64.077 63.100 -0.333 0.000 0.822 216 P CB 0.163 31.412 31.700 -0.751 0.000 0.784 217 D N -1.610 118.677 120.400 -0.187 0.000 2.355 217 D HA -0.044 4.596 4.640 -0.000 0.000 0.253 217 D C -0.332 175.892 176.300 -0.127 0.000 1.187 217 D CA 0.424 54.346 54.000 -0.130 0.000 0.900 217 D CB -0.948 39.786 40.800 -0.109 0.000 0.915 217 D HN 0.067 nan 8.370 nan 0.000 0.516 218 T N 1.131 115.588 114.554 -0.161 0.000 2.761 218 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 218 T C 0.477 175.150 174.700 -0.046 0.000 0.934 218 T CA -0.185 61.827 62.100 -0.147 0.000 1.091 218 T CB 1.251 69.961 68.868 -0.264 0.000 0.896 218 T HN 0.353 nan 8.240 nan 0.000 0.515 219 T N 0.454 114.993 114.554 -0.025 0.000 2.887 219 T HA 0.529 4.879 4.350 -0.000 0.000 0.292 219 T C 1.301 176.013 174.700 0.020 0.000 1.087 219 T CA -1.076 61.026 62.100 0.003 0.000 1.009 219 T CB 0.937 69.804 68.868 -0.003 0.000 1.203 219 T HN 0.289 nan 8.240 nan 0.000 0.518 220 L N -0.016 121.225 121.223 0.030 0.000 2.201 220 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 220 L C 2.504 179.392 176.870 0.030 0.000 1.105 220 L CA 1.294 56.157 54.840 0.039 0.000 0.775 220 L CB -0.604 41.479 42.059 0.041 0.000 0.913 220 L HN 0.696 nan 8.230 nan 0.000 0.440 221 E N -0.069 120.143 120.200 0.019 0.000 2.076 221 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 221 E C 2.383 178.989 176.600 0.010 0.000 0.979 221 E CA 1.284 57.692 56.400 0.014 0.000 0.807 221 E CB -0.143 29.562 29.700 0.009 0.000 0.761 221 E HN 0.444 nan 8.360 nan 0.000 0.454 222 S N 0.317 116.019 115.700 0.003 0.000 2.402 222 S HA -0.092 4.377 4.470 -0.000 0.000 0.229 222 S C 1.934 176.536 174.600 0.004 0.000 1.021 222 S CA 0.756 58.953 58.200 -0.005 0.000 0.974 222 S CB -0.302 62.884 63.200 -0.024 0.000 0.800 222 S HN 0.159 nan 8.310 nan 0.000 0.484 223 L N 0.830 122.064 121.223 0.018 0.000 2.270 223 L HA 0.241 4.581 4.340 -0.000 0.000 0.210 223 L C 3.010 179.901 176.870 0.036 0.000 1.104 223 L CA 0.754 55.614 54.840 0.034 0.000 0.804 223 L CB -0.565 41.528 42.059 0.057 0.000 0.937 223 L HN 0.439 nan 8.230 nan 0.000 0.450 224 A N 0.141 122.980 122.820 0.032 0.000 2.067 224 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 224 A C 2.359 179.956 177.584 0.023 0.000 1.158 224 A CA 1.379 53.434 52.037 0.031 0.000 0.661 224 A CB -0.437 18.580 19.000 0.028 0.000 0.801 224 A HN 0.356 nan 8.150 nan 0.000 0.452 225 A N -0.710 122.120 122.820 0.017 0.000 2.206 225 A HA 0.382 4.702 4.320 -0.000 0.000 0.211 225 A C 0.928 178.518 177.584 0.010 0.000 1.158 225 A CA 0.008 52.051 52.037 0.011 0.000 0.761 225 A CB -0.368 18.635 19.000 0.005 0.000 0.801 225 A HN 0.449 nan 8.150 nan 0.000 0.473 226 L N -0.007 121.225 121.223 0.015 0.000 2.439 226 L HA 0.282 4.621 4.340 -0.000 0.000 0.261 226 L C 0.133 177.010 176.870 0.013 0.000 1.153 226 L CA -0.308 54.540 54.840 0.013 0.000 0.808 226 L CB 0.831 42.902 42.059 0.021 0.000 1.126 226 L HN 0.158 nan 8.230 nan 0.000 0.460 227 K N 1.446 121.847 120.400 0.003 0.000 2.208 227 K HA 0.463 4.783 4.320 -0.000 0.000 0.247 227 K C -2.452 174.144 176.600 -0.007 0.000 0.953 227 K CA -1.875 54.412 56.287 0.001 0.000 0.837 227 K CB 0.994 33.491 32.500 -0.006 0.000 1.131 227 K HN 0.239 nan 8.250 nan 0.000 0.431 228 P HA -0.099 nan 4.420 nan 0.000 0.262 228 P C -0.422 176.837 177.300 -0.067 0.000 1.182 228 P CA 0.352 63.455 63.100 0.005 0.000 0.761 228 P CB 0.689 32.409 31.700 0.033 0.000 0.795 229 A N 2.145 124.858 122.820 -0.178 0.000 2.147 229 A HA 0.104 4.423 4.320 -0.000 0.000 0.211 229 A C 1.030 178.245 177.584 -0.614 0.000 1.160 229 A CA 0.831 52.599 52.037 -0.448 0.000 0.781 229 A CB -0.663 17.932 19.000 -0.674 0.000 0.842 229 A HN 0.511 nan 8.150 nan 0.000 0.475 230 F N -1.145 118.816 119.950 0.019 0.000 2.537 230 F HA 0.284 4.811 4.527 -0.000 0.000 0.275 230 F C 0.868 176.668 175.800 0.001 0.000 0.947 230 F CA -0.200 57.804 58.000 0.007 0.000 1.238 230 F CB 0.225 39.213 39.000 -0.020 0.000 1.071 230 F HN 0.061 nan 8.300 nan 0.000 0.749 231 N N 1.662 120.477 118.700 0.191 0.000 2.511 231 N HA 0.238 4.977 4.740 -0.000 0.000 0.249 231 N C -2.351 173.195 175.510 0.061 0.000 0.971 231 N CA -1.835 51.276 53.050 0.102 0.000 0.938 231 N CB 1.583 40.119 38.487 0.081 0.000 1.131 231 N HN -0.133 nan 8.380 nan 0.000 0.505 232 P HA -0.129 nan 4.420 nan 0.000 0.205 232 P C -0.462 176.852 177.300 0.024 0.000 1.164 232 P CA 1.610 64.725 63.100 0.025 0.000 0.938 232 P CB 0.219 31.931 31.700 0.020 0.000 0.777 233 K N -0.015 120.399 120.400 0.022 0.000 2.220 233 K HA 0.397 4.717 4.320 -0.000 0.000 0.283 233 K C 0.630 177.243 176.600 0.021 0.000 1.098 233 K CA 0.557 56.855 56.287 0.019 0.000 0.928 233 K CB -0.503 32.006 32.500 0.015 0.000 1.214 233 K HN 0.405 nan 8.250 nan 0.000 0.442 234 G N 1.967 110.781 108.800 0.023 0.000 2.205 234 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.180 234 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.180 234 G C 0.451 175.370 174.900 0.031 0.000 1.004 234 G CA -0.514 44.600 45.100 0.024 0.000 0.670 234 G HN 0.743 nan 8.290 nan 0.000 0.496 235 G N -0.167 108.658 108.800 0.041 0.000 2.544 235 G HA2 0.539 4.499 3.960 -0.000 0.000 0.242 235 G HA3 0.539 4.499 3.960 -0.000 0.000 0.242 235 G C 1.018 175.953 174.900 0.058 0.000 1.247 235 G CA 1.275 46.410 45.100 0.059 0.000 0.840 235 G HN 1.181 nan 8.290 nan 0.000 0.578 236 T N -2.585 112.011 114.554 0.070 0.000 2.980 236 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 236 T C 0.544 175.304 174.700 0.100 0.000 0.962 236 T CA -0.012 62.130 62.100 0.070 0.000 0.932 236 T CB 0.141 69.042 68.868 0.055 0.000 1.188 236 T HN 0.269 nan 8.240 nan 0.000 0.500 237 V N 4.022 124.015 119.914 0.131 0.000 2.498 237 V HA 0.614 4.734 4.120 -0.000 0.000 0.279 237 V C 0.673 176.903 176.094 0.227 0.000 1.048 237 V CA -0.212 62.207 62.300 0.199 0.000 0.967 237 V CB 0.870 32.810 31.823 0.196 0.000 0.988 237 V HN 0.772 nan 8.190 nan 0.000 0.473 238 T N 1.479 116.151 114.554 0.197 0.000 2.858 238 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 238 T C 1.049 175.836 174.700 0.144 0.000 1.052 238 T CA -0.077 62.089 62.100 0.110 0.000 1.009 238 T CB 1.913 70.823 68.868 0.071 0.000 1.241 238 T HN 0.628 nan 8.240 nan 0.000 0.542 239 A N -0.062 122.792 122.820 0.057 0.000 2.070 239 A HA 0.233 4.553 4.320 -0.000 0.000 0.220 239 A C 2.206 179.860 177.584 0.117 0.000 1.159 239 A CA 1.654 53.739 52.037 0.081 0.000 0.656 239 A CB -1.486 17.526 19.000 0.020 0.000 0.800 239 A HN 1.103 nan 8.150 nan 0.000 0.453 240 G N -0.780 108.089 108.800 0.114 0.000 2.464 240 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 240 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 240 G C 1.591 176.591 174.900 0.167 0.000 1.138 240 G CA 1.644 46.824 45.100 0.133 0.000 0.793 240 G HN 0.670 nan 8.290 nan 0.000 0.539 241 T N -1.949 112.716 114.554 0.185 0.000 3.057 241 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 241 T C 1.305 176.146 174.700 0.235 0.000 1.094 241 T CA 0.377 62.604 62.100 0.211 0.000 1.088 241 T CB 0.182 69.190 68.868 0.234 0.000 0.934 241 T HN 0.047 nan 8.240 nan 0.000 0.497 242 S N 2.373 118.230 115.700 0.262 0.000 2.669 242 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 242 S C 0.584 175.197 174.600 0.023 0.000 1.225 242 S CA -0.663 57.660 58.200 0.204 0.000 0.991 242 S CB 1.335 64.794 63.200 0.432 0.000 0.987 242 S HN 0.758 nan 8.310 nan 0.000 0.552 243 S N 0.894 116.508 115.700 -0.143 0.000 2.617 243 S HA 0.273 4.743 4.470 -0.000 0.000 0.255 243 S C -0.365 174.226 174.600 -0.015 0.000 1.318 243 S CA -0.621 57.522 58.200 -0.094 0.000 0.978 243 S CB 0.020 63.133 63.200 -0.145 0.000 0.961 243 S HN 0.691 nan 8.310 nan 0.000 0.582 244 Q N -0.344 119.454 119.800 -0.004 0.000 2.301 244 Q HA 0.507 4.847 4.340 -0.000 0.000 0.267 244 Q C -0.805 175.170 176.000 -0.041 0.000 1.035 244 Q CA -0.664 55.140 55.803 0.001 0.000 0.856 244 Q CB 1.742 30.490 28.738 0.016 0.000 1.337 244 Q HN 0.635 nan 8.270 nan 0.000 0.450 245 I N 2.174 122.711 120.570 -0.055 0.000 2.406 245 I HA 0.112 4.282 4.170 -0.000 0.000 0.293 245 I C -0.389 175.654 176.117 -0.123 0.000 1.101 245 I CA 0.436 61.665 61.300 -0.117 0.000 1.334 245 I CB 0.196 38.144 38.000 -0.086 0.000 1.421 245 I HN 0.439 nan 8.210 nan 0.000 0.513 246 T N 4.212 118.665 114.554 -0.169 0.000 2.893 246 T HA 0.285 4.635 4.350 -0.000 0.000 0.293 246 T C -0.712 173.841 174.700 -0.246 0.000 1.027 246 T CA -0.844 61.156 62.100 -0.167 0.000 0.988 246 T CB 1.725 70.523 68.868 -0.116 0.000 1.043 246 T HN 0.330 nan 8.240 nan 0.000 0.461 247 D N 1.428 121.646 120.400 -0.303 0.000 2.256 247 D HA 0.607 5.247 4.640 -0.000 0.000 0.250 247 D C 0.372 176.428 176.300 -0.406 0.000 1.093 247 D CA 0.114 53.811 54.000 -0.505 0.000 0.882 247 D CB 1.742 41.994 40.800 -0.914 0.000 1.185 247 D HN 0.882 nan 8.370 nan 0.000 0.437 248 G N -0.680 107.898 108.800 -0.369 0.000 2.340 248 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 248 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 248 G C -1.683 173.122 174.900 -0.160 0.000 1.498 248 G CA -0.232 44.695 45.100 -0.288 0.000 0.847 248 G HN 0.619 nan 8.290 nan 0.000 0.594 249 A N -0.461 122.299 122.820 -0.100 0.000 2.470 249 A HA 1.070 5.389 4.320 -0.000 0.000 0.271 249 A C 0.055 177.606 177.584 -0.056 0.000 1.269 249 A CA 0.090 52.115 52.037 -0.019 0.000 0.828 249 A CB 1.620 20.719 19.000 0.165 0.000 1.374 249 A HN 2.464 nan 8.150 nan 0.000 0.454 250 S N -1.706 113.952 115.700 -0.070 0.000 2.582 250 S HA 0.501 4.971 4.470 -0.000 0.000 0.287 250 S C -1.004 173.543 174.600 -0.089 0.000 1.146 250 S CA -0.491 57.659 58.200 -0.083 0.000 0.941 250 S CB 0.369 63.569 63.200 -0.000 0.000 1.115 250 S HN 1.641 nan 8.310 nan 0.000 0.458 251 C N 4.376 123.665 119.300 -0.018 0.000 2.595 251 C HA 0.924 5.384 4.460 -0.000 0.000 0.338 251 C C -0.643 174.418 174.990 0.118 0.000 1.219 251 C CA -0.607 58.480 59.018 0.114 0.000 1.811 251 C CB 1.497 29.360 27.740 0.205 0.000 2.313 251 C HN 1.082 nan 8.230 nan 0.000 0.499 252 M N 4.791 124.493 119.600 0.171 0.000 2.298 252 M HA 0.462 4.942 4.480 -0.000 0.000 0.255 252 M C -1.723 174.673 176.300 0.161 0.000 1.021 252 M CA -0.244 55.168 55.300 0.186 0.000 0.968 252 M CB 1.100 33.822 32.600 0.204 0.000 2.037 252 M HN 0.616 nan 8.290 nan 0.000 0.478 253 I N 5.305 125.955 120.570 0.133 0.000 2.396 253 I HA 0.400 4.569 4.170 -0.000 0.000 0.289 253 I C -0.640 175.553 176.117 0.127 0.000 1.056 253 I CA -0.590 60.785 61.300 0.124 0.000 1.365 253 I CB 0.911 38.964 38.000 0.089 0.000 1.407 253 I HN 0.356 nan 8.210 nan 0.000 0.509 254 V N 7.606 127.615 119.914 0.158 0.000 2.789 254 V HA 0.632 4.751 4.120 -0.000 0.000 0.311 254 V C -0.059 176.146 176.094 0.185 0.000 1.073 254 V CA -0.618 61.774 62.300 0.153 0.000 0.921 254 V CB 1.912 33.824 31.823 0.148 0.000 1.009 254 V HN 0.846 nan 8.190 nan 0.000 0.426 255 M N 1.629 121.315 119.600 0.144 0.000 3.008 255 M HA 0.684 5.164 4.480 -0.000 0.000 0.271 255 M C -0.348 176.016 176.300 0.107 0.000 1.265 255 M CA -0.693 54.699 55.300 0.153 0.000 0.817 255 M CB 2.085 34.758 32.600 0.122 0.000 1.638 255 M HN 0.534 nan 8.290 nan 0.000 0.479 256 S N 0.572 116.333 115.700 0.103 0.000 2.593 256 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 256 S C 0.941 175.574 174.600 0.055 0.000 1.334 256 S CA -0.111 58.132 58.200 0.071 0.000 1.015 256 S CB 1.237 64.478 63.200 0.070 0.000 0.912 256 S HN 0.927 nan 8.310 nan 0.000 0.541 257 A N 0.876 123.721 122.820 0.042 0.000 1.930 257 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 257 A C 2.236 179.838 177.584 0.031 0.000 1.175 257 A CA 1.614 53.671 52.037 0.034 0.000 0.627 257 A CB -1.148 17.867 19.000 0.026 0.000 0.815 257 A HN 0.870 nan 8.150 nan 0.000 0.443 258 Q N 0.099 119.918 119.800 0.031 0.000 2.061 258 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 258 Q C 2.118 178.135 176.000 0.029 0.000 0.984 258 Q CA 2.257 58.077 55.803 0.027 0.000 0.846 258 Q CB -0.329 28.425 28.738 0.028 0.000 0.902 258 Q HN 0.488 nan 8.270 nan 0.000 0.421 259 R N -0.232 120.289 120.500 0.036 0.000 2.189 259 R HA 0.091 4.431 4.340 -0.000 0.000 0.223 259 R C 1.780 178.100 176.300 0.033 0.000 1.092 259 R CA 1.336 57.458 56.100 0.036 0.000 0.989 259 R CB -0.738 29.590 30.300 0.046 0.000 0.876 259 R HN 0.328 nan 8.270 nan 0.000 0.457 260 A N 0.421 123.262 122.820 0.034 0.000 1.968 260 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 260 A C 1.715 179.312 177.584 0.023 0.000 1.169 260 A CA 1.270 53.325 52.037 0.030 0.000 0.638 260 A CB -0.219 18.800 19.000 0.032 0.000 0.812 260 A HN 0.352 nan 8.150 nan 0.000 0.446 261 K N -0.249 120.164 120.400 0.021 0.000 2.432 261 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 261 K C 0.598 177.207 176.600 0.015 0.000 1.038 261 K CA 0.970 57.267 56.287 0.017 0.000 0.986 261 K CB 0.066 32.576 32.500 0.016 0.000 0.782 261 K HN 0.423 nan 8.250 nan 0.000 0.485 262 D N 0.574 120.985 120.400 0.017 0.000 2.262 262 D HA 0.015 4.655 4.640 -0.000 0.000 0.212 262 D C 1.612 177.920 176.300 0.014 0.000 0.964 262 D CA 0.738 54.748 54.000 0.015 0.000 0.875 262 D CB 0.279 41.089 40.800 0.016 0.000 0.996 262 D HN 0.102 nan 8.370 nan 0.000 0.497 263 L N 0.359 121.591 121.223 0.016 0.000 2.591 263 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 263 L C 1.141 178.019 176.870 0.013 0.000 1.133 263 L CA 0.180 55.029 54.840 0.014 0.000 0.880 263 L CB -0.141 41.928 42.059 0.017 0.000 1.033 263 L HN 0.051 nan 8.230 nan 0.000 0.450 264 G N 1.910 110.718 108.800 0.013 0.000 2.305 264 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 264 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 264 G C 0.151 175.058 174.900 0.012 0.000 1.036 264 G CA 0.618 45.724 45.100 0.011 0.000 0.887 264 G HN 0.448 nan 8.290 nan 0.000 0.505 265 L N -2.586 118.646 121.223 0.015 0.000 2.296 265 L HA 0.921 5.261 4.340 -0.000 0.000 0.286 265 L C 0.131 177.010 176.870 0.015 0.000 1.023 265 L CA -1.431 53.418 54.840 0.015 0.000 0.812 265 L CB 1.654 43.724 42.059 0.018 0.000 1.223 265 L HN 0.003 nan 8.230 nan 0.000 0.421 266 E N 4.673 124.880 120.200 0.012 0.000 2.351 266 E HA 0.324 4.674 4.350 -0.000 0.000 0.266 266 E C -2.200 174.407 176.600 0.013 0.000 1.031 266 E CA -1.222 55.184 56.400 0.011 0.000 0.911 266 E CB 0.575 30.279 29.700 0.007 0.000 0.986 266 E HN 0.531 nan 8.360 nan 0.000 0.446 267 P HA 0.019 nan 4.420 nan 0.000 0.274 267 P C -0.158 177.146 177.300 0.007 0.000 1.264 267 P CA -0.348 62.761 63.100 0.015 0.000 0.795 267 P CB 0.469 32.178 31.700 0.016 0.000 1.064 268 L N -1.371 119.854 121.223 0.002 0.000 2.803 268 L HA 0.619 4.959 4.340 -0.000 0.000 0.246 268 L C 0.061 176.911 176.870 -0.034 0.000 1.100 268 L CA 0.672 55.503 54.840 -0.016 0.000 0.919 268 L CB 0.033 42.083 42.059 -0.016 0.000 1.285 268 L HN 0.490 nan 8.230 nan 0.000 0.522 269 A N -1.556 121.256 122.820 -0.013 0.000 2.522 269 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 269 A C -1.864 175.765 177.584 0.074 0.000 1.039 269 A CA -0.304 51.742 52.037 0.015 0.000 0.643 269 A CB 0.811 19.796 19.000 -0.026 0.000 1.310 269 A HN -0.167 nan 8.150 nan 0.000 0.436 270 V N 1.664 121.643 119.914 0.109 0.000 2.482 270 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 270 V C -0.170 175.998 176.094 0.124 0.000 1.026 270 V CA -0.277 62.082 62.300 0.099 0.000 0.856 270 V CB 1.461 33.304 31.823 0.033 0.000 1.001 270 V HN 0.733 nan 8.190 nan 0.000 0.424 271 I N 5.341 125.987 120.570 0.127 0.000 2.683 271 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 271 I C 1.279 177.357 176.117 -0.066 0.000 1.175 271 I CA 0.182 61.469 61.300 -0.020 0.000 1.429 271 I CB 0.443 38.421 38.000 -0.036 0.000 1.371 271 I HN 0.637 nan 8.210 nan 0.000 0.569 272 R N 3.146 123.575 120.500 -0.118 0.000 2.243 272 R HA 0.193 4.533 4.340 -0.000 0.000 0.193 272 R C 0.114 176.355 176.300 -0.098 0.000 0.933 272 R CA 0.460 56.524 56.100 -0.060 0.000 1.105 272 R CB 0.264 30.579 30.300 0.025 0.000 1.169 272 R HN 0.756 nan 8.270 nan 0.000 0.599 273 S N 0.070 115.672 115.700 -0.162 0.000 2.540 273 S HA 0.712 5.181 4.470 -0.000 0.000 0.275 273 S C -0.410 174.027 174.600 -0.272 0.000 1.123 273 S CA -0.850 57.246 58.200 -0.174 0.000 0.907 273 S CB 2.468 65.598 63.200 -0.117 0.000 1.081 273 S HN -0.001 nan 8.310 nan 0.000 0.476 274 M N 2.128 121.548 119.600 -0.301 0.000 2.395 274 M HA 0.829 5.309 4.480 -0.000 0.000 0.307 274 M C -0.631 175.520 176.300 -0.249 0.000 1.091 274 M CA -0.546 54.471 55.300 -0.472 0.000 0.919 274 M CB 2.438 34.541 32.600 -0.827 0.000 1.662 274 M HN 1.030 nan 8.290 nan 0.000 0.440 275 A N 1.841 124.592 122.820 -0.115 0.000 2.594 275 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 275 A C -1.410 176.203 177.584 0.050 0.000 1.071 275 A CA -0.790 51.230 52.037 -0.028 0.000 0.685 275 A CB 1.699 20.673 19.000 -0.044 0.000 1.285 275 A HN 0.927 nan 8.150 nan 0.000 0.405 276 V N -2.058 117.874 119.914 0.030 0.000 2.888 276 V HA 1.037 5.157 4.120 -0.000 0.000 0.309 276 V C -0.208 175.890 176.094 0.007 0.000 1.114 276 V CA -0.098 62.220 62.300 0.029 0.000 0.940 276 V CB 0.939 32.786 31.823 0.039 0.000 1.021 276 V HN 2.533 nan 8.190 nan 0.000 0.426 277 A N 2.033 124.854 122.820 0.001 0.000 2.583 277 A HA 1.069 5.389 4.320 -0.000 0.000 0.289 277 A C -0.171 177.414 177.584 0.002 0.000 1.151 277 A CA -0.328 51.708 52.037 -0.001 0.000 0.695 277 A CB 1.570 20.565 19.000 -0.008 0.000 1.290 277 A HN 2.195 nan 8.150 nan 0.000 0.419 278 G N -1.144 107.661 108.800 0.009 0.000 2.519 278 G HA2 0.798 4.758 3.960 -0.000 0.000 0.307 278 G HA3 0.798 4.758 3.960 -0.000 0.000 0.307 278 G C -0.610 174.309 174.900 0.032 0.000 1.266 278 G CA 0.019 45.128 45.100 0.015 0.000 0.970 278 G HN 2.006 nan 8.290 nan 0.000 0.481 279 V N -2.347 117.592 119.914 0.040 0.000 3.165 279 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 279 V C -1.019 175.103 176.094 0.046 0.000 1.267 279 V CA -1.369 60.970 62.300 0.065 0.000 1.067 279 V CB 1.805 33.695 31.823 0.111 0.000 1.082 279 V HN 0.559 nan 8.190 nan 0.000 0.451 280 D N 1.817 122.244 120.400 0.045 0.000 2.425 280 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 280 D C -1.830 174.484 176.300 0.023 0.000 1.147 280 D CA -0.964 53.052 54.000 0.028 0.000 0.879 280 D CB 1.856 42.666 40.800 0.017 0.000 1.179 280 D HN 0.392 nan 8.370 nan 0.000 0.456 281 P HA -0.192 nan 4.420 nan 0.000 0.216 281 P C 1.151 178.452 177.300 0.001 0.000 1.150 281 P CA 1.478 64.585 63.100 0.011 0.000 0.843 281 P CB 0.234 31.941 31.700 0.012 0.000 0.787 282 A N -0.272 122.547 122.820 -0.002 0.000 2.024 282 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 282 A C 1.597 179.165 177.584 -0.026 0.000 1.164 282 A CA 1.503 53.529 52.037 -0.018 0.000 0.643 282 A CB -1.272 17.718 19.000 -0.017 0.000 0.806 282 A HN 0.398 nan 8.150 nan 0.000 0.451 283 I N -3.628 116.937 120.570 -0.007 0.000 2.998 283 I HA 0.302 4.472 4.170 -0.000 0.000 0.338 283 I C 0.885 177.027 176.117 0.042 0.000 1.413 283 I CA -0.456 60.845 61.300 0.001 0.000 0.880 283 I CB 0.463 38.457 38.000 -0.009 0.000 2.051 283 I HN 0.168 nan 8.210 nan 0.000 0.561 284 M N 0.179 119.798 119.600 0.031 0.000 2.435 284 M HA 0.164 4.644 4.480 -0.000 0.000 0.262 284 M C 1.719 178.056 176.300 0.062 0.000 1.065 284 M CA 1.922 57.249 55.300 0.046 0.000 1.076 284 M CB -1.439 31.179 32.600 0.030 0.000 1.403 284 M HN 0.293 nan 8.290 nan 0.000 0.454 285 G N -1.052 107.789 108.800 0.067 0.000 2.535 285 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 285 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 285 G C 1.043 175.989 174.900 0.078 0.000 1.122 285 G CA 0.274 45.418 45.100 0.073 0.000 0.769 285 G HN 0.635 nan 8.290 nan 0.000 0.549 286 Y N 1.727 121.999 120.300 -0.046 0.000 2.470 286 Y HA 0.328 4.878 4.550 -0.000 0.000 0.284 286 Y C 2.202 178.086 175.900 -0.027 0.000 1.188 286 Y CA -0.466 57.602 58.100 -0.053 0.000 1.269 286 Y CB 0.026 38.460 38.460 -0.044 0.000 1.094 286 Y HN 0.063 nan 8.280 nan 0.000 0.518 287 G N 0.944 109.734 108.800 -0.017 0.000 2.408 287 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 287 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 287 G C -0.570 174.261 174.900 -0.116 0.000 1.150 287 G CA 0.513 45.584 45.100 -0.048 0.000 0.776 287 G HN 0.332 nan 8.290 nan 0.000 0.542 288 P HA -0.138 nan 4.420 nan 0.000 0.215 288 P C 2.363 179.557 177.300 -0.178 0.000 1.157 288 P CA 1.554 64.575 63.100 -0.132 0.000 0.874 288 P CB -0.214 31.416 31.700 -0.116 0.000 0.790 289 V N -0.186 119.537 119.914 -0.319 0.000 2.287 289 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 289 V C -0.775 175.202 176.094 -0.195 0.000 1.053 289 V CA 2.603 64.715 62.300 -0.314 0.000 1.027 289 V CB -2.236 29.246 31.823 -0.569 0.000 0.646 289 V HN 0.130 nan 8.190 nan 0.000 0.447 290 P HA -0.021 nan 4.420 nan 0.000 0.218 290 P C 1.793 179.058 177.300 -0.058 0.000 1.149 290 P CA 2.083 65.137 63.100 -0.076 0.000 0.817 290 P CB -0.282 31.396 31.700 -0.036 0.000 0.785 291 A N -1.054 121.728 122.820 -0.065 0.000 1.898 291 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 291 A C 2.178 179.735 177.584 -0.045 0.000 1.183 291 A CA 1.994 54.007 52.037 -0.041 0.000 0.622 291 A CB -1.746 17.237 19.000 -0.029 0.000 0.824 291 A HN 0.118 nan 8.150 nan 0.000 0.444 292 T N 0.208 114.727 114.554 -0.059 0.000 2.746 292 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 292 T C 2.077 176.744 174.700 -0.055 0.000 1.039 292 T CA 1.717 63.785 62.100 -0.054 0.000 1.142 292 T CB -0.282 68.549 68.868 -0.062 0.000 0.866 292 T HN 0.581 nan 8.240 nan 0.000 0.444 293 Q N 0.660 120.426 119.800 -0.057 0.000 2.030 293 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 293 Q C 2.364 178.337 176.000 -0.045 0.000 0.986 293 Q CA 1.312 57.086 55.803 -0.049 0.000 0.843 293 Q CB -0.191 28.522 28.738 -0.042 0.000 0.904 293 Q HN 0.395 nan 8.270 nan 0.000 0.420 294 K N -0.055 120.320 120.400 -0.041 0.000 2.360 294 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 294 K C 1.692 178.262 176.600 -0.050 0.000 1.046 294 K CA 0.795 57.058 56.287 -0.040 0.000 0.945 294 K CB 0.059 32.539 32.500 -0.033 0.000 0.750 294 K HN 0.176 nan 8.250 nan 0.000 0.464 295 A N 0.884 123.670 122.820 -0.055 0.000 1.861 295 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 295 A C 1.955 179.499 177.584 -0.068 0.000 1.199 295 A CA 0.517 52.513 52.037 -0.069 0.000 0.613 295 A CB -0.402 18.557 19.000 -0.068 0.000 0.846 295 A HN 0.235 nan 8.150 nan 0.000 0.446 296 L N -0.262 120.923 121.223 -0.063 0.000 2.083 296 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 296 L C 2.579 179.408 176.870 -0.067 0.000 1.083 296 L CA 1.915 56.713 54.840 -0.070 0.000 0.752 296 L CB -0.535 41.481 42.059 -0.072 0.000 0.899 296 L HN 0.451 nan 8.230 nan 0.000 0.433 297 K N 0.841 121.207 120.400 -0.057 0.000 2.057 297 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 297 K C 2.133 178.704 176.600 -0.048 0.000 1.050 297 K CA 1.144 57.401 56.287 -0.050 0.000 0.935 297 K CB 0.065 32.540 32.500 -0.041 0.000 0.715 297 K HN 0.210 nan 8.250 nan 0.000 0.439 298 R N -0.570 119.898 120.500 -0.052 0.000 2.323 298 R HA 0.021 4.360 4.340 -0.000 0.000 0.198 298 R C 1.195 177.465 176.300 -0.050 0.000 0.988 298 R CA 0.589 56.657 56.100 -0.052 0.000 1.041 298 R CB 0.263 30.525 30.300 -0.064 0.000 0.926 298 R HN 0.164 nan 8.270 nan 0.000 0.476 299 A N -0.241 122.549 122.820 -0.050 0.000 2.469 299 A HA 0.304 4.624 4.320 -0.000 0.000 0.245 299 A C 1.071 178.630 177.584 -0.042 0.000 1.221 299 A CA 0.308 52.324 52.037 -0.035 0.000 0.946 299 A CB 0.536 19.519 19.000 -0.029 0.000 1.049 299 A HN 0.262 nan 8.150 nan 0.000 0.529 300 G N 0.088 108.857 108.800 -0.052 0.000 2.338 300 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.296 300 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.296 300 G C -0.094 174.751 174.900 -0.093 0.000 1.040 300 G CA 1.008 46.073 45.100 -0.058 0.000 1.004 300 G HN 0.573 nan 8.290 nan 0.000 0.509 301 L N -1.404 119.749 121.223 -0.118 0.000 2.251 301 L HA 0.694 5.034 4.340 -0.000 0.000 0.244 301 L C 0.043 176.828 176.870 -0.141 0.000 1.095 301 L CA -1.468 53.264 54.840 -0.179 0.000 0.910 301 L CB 1.612 43.500 42.059 -0.285 0.000 1.516 301 L HN 0.081 nan 8.230 nan 0.000 0.429 302 N N -0.408 118.196 118.700 -0.159 0.000 2.577 302 N HA 0.342 5.082 4.740 -0.000 0.000 0.285 302 N C 0.150 175.591 175.510 -0.115 0.000 1.309 302 N CA -0.642 52.340 53.050 -0.114 0.000 0.798 302 N CB 1.893 40.322 38.487 -0.096 0.000 1.463 302 N HN 0.556 nan 8.380 nan 0.000 0.518 303 M N 1.224 120.774 119.600 -0.082 0.000 2.460 303 M HA 0.091 4.571 4.480 -0.000 0.000 0.263 303 M C 1.303 177.559 176.300 -0.074 0.000 1.071 303 M CA 1.247 56.506 55.300 -0.069 0.000 1.096 303 M CB -0.339 32.230 32.600 -0.052 0.000 1.408 303 M HN 0.681 nan 8.290 nan 0.000 0.463 304 A N -1.030 121.740 122.820 -0.084 0.000 2.123 304 A HA -0.004 4.315 4.320 -0.000 0.000 0.214 304 A C 1.627 179.151 177.584 -0.101 0.000 1.152 304 A CA 1.101 53.090 52.037 -0.081 0.000 0.728 304 A CB -0.455 18.503 19.000 -0.069 0.000 0.814 304 A HN 0.472 nan 8.150 nan 0.000 0.464 305 D N -0.090 120.218 120.400 -0.154 0.000 2.289 305 D HA 0.079 4.719 4.640 -0.000 0.000 0.207 305 D C 0.456 176.658 176.300 -0.163 0.000 0.966 305 D CA 0.429 54.287 54.000 -0.238 0.000 0.868 305 D CB 0.086 40.604 40.800 -0.470 0.000 0.943 305 D HN 0.411 nan 8.370 nan 0.000 0.514 306 I N 2.263 122.784 120.570 -0.083 0.000 2.396 306 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 306 I C 1.195 177.327 176.117 0.025 0.000 1.056 306 I CA -0.194 61.144 61.300 0.064 0.000 1.365 306 I CB 1.069 39.103 38.000 0.056 0.000 1.407 306 I HN -0.249 nan 8.210 nan 0.000 0.509 307 D N 5.670 126.117 120.400 0.078 0.000 2.162 307 D HA 0.015 4.654 4.640 -0.000 0.000 0.203 307 D C -0.075 175.895 176.300 -0.550 0.000 0.967 307 D CA 1.613 55.504 54.000 -0.183 0.000 0.840 307 D CB 0.268 41.057 40.800 -0.019 0.000 0.972 307 D HN 0.241 nan 8.370 nan 0.000 0.482 308 F N -0.118 119.879 119.950 0.078 0.000 2.565 308 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 308 F C -0.154 175.685 175.800 0.065 0.000 1.091 308 F CA -0.917 57.116 58.000 0.055 0.000 0.915 308 F CB 2.025 41.050 39.000 0.042 0.000 1.208 308 F HN -0.367 nan 8.300 nan 0.000 0.453 309 I N 2.134 122.831 120.570 0.213 0.000 2.545 309 I HA 0.395 4.564 4.170 -0.000 0.000 0.292 309 I C -0.855 175.346 176.117 0.140 0.000 1.040 309 I CA -0.769 60.619 61.300 0.147 0.000 1.068 309 I CB 2.059 40.109 38.000 0.083 0.000 1.251 309 I HN 0.413 nan 8.210 nan 0.000 0.424 310 E N 5.714 125.987 120.200 0.122 0.000 2.207 310 E HA 0.337 4.687 4.350 -0.000 0.000 0.250 310 E C -1.444 175.206 176.600 0.083 0.000 0.890 310 E CA -0.763 55.698 56.400 0.102 0.000 0.749 310 E CB 2.146 31.897 29.700 0.086 0.000 1.193 310 E HN 0.317 nan 8.360 nan 0.000 0.423 311 L N 4.246 125.519 121.223 0.085 0.000 2.276 311 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 311 L C -0.221 176.690 176.870 0.068 0.000 1.024 311 L CA -0.594 54.286 54.840 0.067 0.000 0.826 311 L CB 0.867 42.964 42.059 0.064 0.000 1.211 311 L HN 0.197 nan 8.230 nan 0.000 0.422 312 N N 3.396 122.119 118.700 0.038 0.000 2.374 312 N HA -0.061 4.679 4.740 -0.000 0.000 0.269 312 N C -0.498 175.007 175.510 -0.009 0.000 1.310 312 N CA 0.495 53.553 53.050 0.014 0.000 0.877 312 N CB 0.379 38.866 38.487 -0.000 0.000 1.096 312 N HN 0.589 nan 8.380 nan 0.000 0.484 313 E N 3.160 123.364 120.200 0.007 0.000 1.791 313 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 313 E C 0.508 177.041 176.600 -0.111 0.000 1.213 313 E CA -0.391 56.034 56.400 0.042 0.000 0.991 313 E CB 0.313 30.060 29.700 0.078 0.000 1.068 313 E HN 0.674 nan 8.360 nan 0.000 0.417 314 A N 3.888 126.596 122.820 -0.187 0.000 1.825 314 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 314 A C 0.354 177.578 177.584 -0.599 0.000 1.206 314 A CA 1.038 52.793 52.037 -0.471 0.000 0.609 314 A CB 0.073 18.866 19.000 -0.344 0.000 0.851 314 A HN 0.427 nan 8.150 nan 0.000 0.445 315 F N -4.032 115.938 119.950 0.034 0.000 2.603 315 F HA 0.619 5.146 4.527 0.000 0.000 0.317 315 F C 1.104 176.970 175.800 0.111 0.000 1.066 315 F CA -0.365 57.681 58.000 0.076 0.000 0.941 315 F CB 1.809 40.833 39.000 0.040 0.000 1.291 315 F HN 0.160 nan 8.300 nan 0.000 0.472 316 A N 0.968 124.000 122.820 0.355 0.000 2.014 316 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 316 A C 1.852 179.513 177.584 0.127 0.000 1.163 316 A CA 1.430 53.645 52.037 0.297 0.000 0.652 316 A CB -0.920 18.276 19.000 0.326 0.000 0.808 316 A HN 0.776 nan 8.150 nan 0.000 0.449 317 A N -0.556 122.354 122.820 0.150 0.000 2.238 317 A HA 0.200 4.520 4.320 -0.000 0.000 0.208 317 A C 1.714 179.310 177.584 0.020 0.000 1.177 317 A CA 1.274 53.343 52.037 0.054 0.000 0.804 317 A CB -0.217 18.797 19.000 0.023 0.000 0.823 317 A HN 0.686 nan 8.150 nan 0.000 0.482 318 Q N -2.484 117.356 119.800 0.066 0.000 2.404 318 Q HA 0.502 4.842 4.340 -0.000 0.000 0.262 318 Q C 1.650 177.636 176.000 -0.024 0.000 0.846 318 Q CA 0.896 56.721 55.803 0.037 0.000 0.978 318 Q CB -0.436 28.389 28.738 0.145 0.000 1.156 318 Q HN 0.178 nan 8.270 nan 0.000 0.548 319 A N 1.726 124.523 122.820 -0.039 0.000 1.855 319 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 319 A C 2.110 179.544 177.584 -0.250 0.000 1.191 319 A CA 1.404 53.366 52.037 -0.126 0.000 0.613 319 A CB -0.899 18.039 19.000 -0.104 0.000 0.829 319 A HN 0.333 nan 8.150 nan 0.000 0.442 320 L N -0.440 120.567 121.223 -0.359 0.000 2.013 320 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 320 L C -0.408 176.367 176.870 -0.158 0.000 1.073 320 L CA 1.815 56.468 54.840 -0.313 0.000 0.753 320 L CB -1.660 40.237 42.059 -0.271 0.000 0.890 320 L HN 0.240 nan 8.230 nan 0.000 0.432 321 P HA -0.140 nan 4.420 nan 0.000 0.216 321 P C 1.933 179.189 177.300 -0.072 0.000 1.150 321 P CA 1.151 64.163 63.100 -0.147 0.000 0.837 321 P CB 0.063 31.552 31.700 -0.351 0.000 0.786 322 V N -0.524 119.333 119.914 -0.095 0.000 2.270 322 V HA -0.218 3.901 4.120 -0.000 0.000 0.245 322 V C 2.418 178.464 176.094 -0.080 0.000 1.043 322 V CA 1.658 63.892 62.300 -0.109 0.000 1.014 322 V CB -1.294 30.455 31.823 -0.123 0.000 0.645 322 V HN 0.070 nan 8.190 nan 0.000 0.447 323 L N -0.294 120.879 121.223 -0.083 0.000 2.191 323 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 323 L C 2.549 179.399 176.870 -0.033 0.000 1.103 323 L CA 1.649 56.452 54.840 -0.062 0.000 0.769 323 L CB -0.529 41.480 42.059 -0.083 0.000 0.908 323 L HN 0.338 nan 8.230 nan 0.000 0.438 324 K N 0.337 120.727 120.400 -0.016 0.000 2.062 324 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 324 K C 1.143 177.774 176.600 0.052 0.000 1.051 324 K CA 1.544 57.845 56.287 0.024 0.000 0.941 324 K CB 0.124 32.658 32.500 0.057 0.000 0.719 324 K HN 0.164 nan 8.250 nan 0.000 0.440 325 D N 0.220 120.670 120.400 0.083 0.000 2.349 325 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 325 D C 0.873 177.190 176.300 0.028 0.000 1.029 325 D CA 0.439 54.502 54.000 0.105 0.000 0.879 325 D CB 0.338 41.282 40.800 0.241 0.000 0.906 325 D HN 0.170 nan 8.370 nan 0.000 0.528 326 L N -0.117 121.102 121.223 -0.006 0.000 2.640 326 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 326 L C 0.225 177.084 176.870 -0.019 0.000 1.123 326 L CA -0.008 54.816 54.840 -0.028 0.000 0.900 326 L CB 0.075 42.107 42.059 -0.046 0.000 1.146 326 L HN -0.081 nan 8.230 nan 0.000 0.484 327 K N -0.118 120.278 120.400 -0.006 0.000 3.071 327 K HA -0.162 4.158 4.320 -0.000 0.000 0.265 327 K C 0.447 177.037 176.600 -0.015 0.000 1.060 327 K CA 0.674 56.956 56.287 -0.008 0.000 0.767 327 K CB -1.808 30.686 32.500 -0.010 0.000 1.241 327 K HN 0.374 nan 8.250 nan 0.000 0.486 328 V N -3.735 116.170 119.914 -0.016 0.000 3.329 328 V HA 0.160 4.280 4.120 -0.000 0.000 0.317 328 V C 1.363 177.450 176.094 -0.012 0.000 1.495 328 V CA 0.063 62.353 62.300 -0.018 0.000 1.105 328 V CB 0.276 32.086 31.823 -0.021 0.000 0.985 328 V HN 0.307 nan 8.190 nan 0.000 0.475 329 L N 1.984 123.199 121.223 -0.012 0.000 2.046 329 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 329 L C 2.404 179.274 176.870 0.000 0.000 1.077 329 L CA 2.599 57.431 54.840 -0.013 0.000 0.747 329 L CB -0.138 41.911 42.059 -0.017 0.000 0.896 329 L HN 0.655 nan 8.230 nan 0.000 0.432 330 D N -1.102 119.298 120.400 -0.000 0.000 2.378 330 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 330 D C 0.772 177.073 176.300 0.002 0.000 1.012 330 D CA 0.490 54.492 54.000 0.003 0.000 0.905 330 D CB -0.004 40.796 40.800 0.000 0.000 0.895 330 D HN 0.328 nan 8.370 nan 0.000 0.532 331 K N 0.054 120.453 120.400 -0.002 0.000 2.506 331 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 331 K C 1.407 178.010 176.600 0.006 0.000 1.045 331 K CA -0.331 55.950 56.287 -0.009 0.000 1.074 331 K CB 0.497 32.979 32.500 -0.029 0.000 0.842 331 K HN 0.190 nan 8.250 nan 0.000 0.514 332 M N 1.484 121.101 119.600 0.028 0.000 2.180 332 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 332 M C 0.956 177.298 176.300 0.070 0.000 1.071 332 M CA 1.895 57.233 55.300 0.063 0.000 1.096 332 M CB -0.094 32.561 32.600 0.092 0.000 1.276 332 M HN 0.090 nan 8.290 nan 0.000 0.426 333 N N 0.330 119.068 118.700 0.064 0.000 2.651 333 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 333 N C 1.246 176.780 175.510 0.039 0.000 1.149 333 N CA 1.195 54.278 53.050 0.056 0.000 0.933 333 N CB -0.291 38.226 38.487 0.049 0.000 0.974 333 N HN 0.632 nan 8.380 nan 0.000 0.448 334 E N 0.811 121.025 120.200 0.023 0.000 2.340 334 E HA 0.005 4.355 4.350 -0.000 0.000 0.198 334 E C 0.352 176.936 176.600 -0.026 0.000 0.961 334 E CA 0.382 56.780 56.400 -0.003 0.000 0.905 334 E CB 0.376 30.055 29.700 -0.035 0.000 0.884 334 E HN 0.324 nan 8.360 nan 0.000 0.491 335 K N -0.448 119.943 120.400 -0.016 0.000 2.972 335 K HA 0.273 4.593 4.320 -0.000 0.000 0.187 335 K C -1.063 175.585 176.600 0.081 0.000 1.122 335 K CA -0.272 56.003 56.287 -0.021 0.000 1.080 335 K CB 1.265 33.631 32.500 -0.223 0.000 0.720 335 K HN -0.137 nan 8.250 nan 0.000 0.429 336 V N 2.030 122.004 119.914 0.101 0.000 2.532 336 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 336 V C -0.708 175.461 176.094 0.124 0.000 1.036 336 V CA -0.974 61.397 62.300 0.117 0.000 0.876 336 V CB 1.263 33.153 31.823 0.111 0.000 1.012 336 V HN 0.529 nan 8.190 nan 0.000 0.432 337 N N 3.985 122.755 118.700 0.117 0.000 2.667 337 N HA -0.173 4.566 4.740 -0.000 0.000 0.263 337 N C 0.670 176.212 175.510 0.053 0.000 1.038 337 N CA 0.565 53.671 53.050 0.094 0.000 0.749 337 N CB -0.461 38.083 38.487 0.094 0.000 0.892 337 N HN 0.680 nan 8.380 nan 0.000 0.546 338 L N -0.387 120.835 121.223 -0.002 0.000 2.313 338 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 338 L C 1.659 178.440 176.870 -0.149 0.000 1.119 338 L CA 0.734 55.513 54.840 -0.102 0.000 0.809 338 L CB -0.181 41.764 42.059 -0.189 0.000 0.933 338 L HN 0.372 nan 8.230 nan 0.000 0.449 339 H N -0.383 118.731 119.070 0.074 0.000 2.586 339 H HA 0.409 4.965 4.556 -0.000 0.000 0.273 339 H C 0.870 176.320 175.328 0.204 0.000 0.997 339 H CA 0.677 56.769 56.048 0.074 0.000 1.177 339 H CB 0.749 30.586 29.762 0.125 0.000 1.471 339 H HN 0.294 nan 8.280 nan 0.000 0.538 340 G N -0.856 108.078 108.800 0.224 0.000 2.357 340 G HA2 0.238 4.198 3.960 -0.000 0.000 0.643 340 G HA3 0.238 4.198 3.960 -0.000 0.000 0.643 340 G C -0.345 174.601 174.900 0.076 0.000 1.358 340 G CA -0.499 44.690 45.100 0.147 0.000 0.986 340 G HN 0.498 nan 8.290 nan 0.000 0.620 341 G N -1.600 107.180 108.800 -0.032 0.000 3.042 341 G HA2 0.811 4.771 3.960 -0.000 0.000 0.278 341 G HA3 0.811 4.771 3.960 -0.000 0.000 0.278 341 G C 1.110 175.969 174.900 -0.068 0.000 1.371 341 G CA 0.797 45.865 45.100 -0.053 0.000 1.009 341 G HN 1.947 nan 8.290 nan 0.000 0.523 342 A N -0.758 122.031 122.820 -0.052 0.000 2.070 342 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 342 A C 2.135 179.668 177.584 -0.085 0.000 1.159 342 A CA 1.033 53.044 52.037 -0.043 0.000 0.656 342 A CB -0.516 18.464 19.000 -0.034 0.000 0.800 342 A HN 0.522 nan 8.150 nan 0.000 0.453 343 I N -1.116 119.367 120.570 -0.145 0.000 2.614 343 I HA -0.181 3.989 4.170 -0.000 0.000 0.258 343 I C 2.369 178.308 176.117 -0.297 0.000 1.189 343 I CA 1.126 62.315 61.300 -0.186 0.000 1.462 343 I CB -0.068 37.795 38.000 -0.228 0.000 1.092 343 I HN 0.359 nan 8.210 nan 0.000 0.442 344 A N -0.376 122.246 122.820 -0.330 0.000 2.358 344 A HA 0.365 4.685 4.320 -0.000 0.000 0.223 344 A C 1.730 179.297 177.584 -0.029 0.000 1.218 344 A CA -0.086 51.783 52.037 -0.280 0.000 0.942 344 A CB 0.153 18.930 19.000 -0.372 0.000 1.005 344 A HN 0.315 nan 8.150 nan 0.000 0.514 345 L N -0.644 120.553 121.223 -0.044 0.000 2.693 345 L HA 0.405 4.744 4.340 -0.000 0.000 0.235 345 L C 1.087 177.940 176.870 -0.029 0.000 1.127 345 L CA 0.346 55.171 54.840 -0.026 0.000 0.914 345 L CB 0.020 42.046 42.059 -0.054 0.000 1.193 345 L HN 0.500 nan 8.230 nan 0.000 0.502 346 G N 0.645 109.433 108.800 -0.020 0.000 2.781 346 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.683 346 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.683 346 G C -0.824 174.090 174.900 0.024 0.000 1.390 346 G CA -0.440 44.650 45.100 -0.017 0.000 0.850 346 G HN 0.461 nan 8.290 nan 0.000 0.557 347 H N 1.076 120.078 119.070 -0.113 0.000 2.569 347 H HA 0.581 5.137 4.556 -0.000 0.000 0.247 347 H C -2.605 172.643 175.328 -0.134 0.000 1.346 347 H CA -1.778 54.213 56.048 -0.096 0.000 1.502 347 H CB 1.290 31.007 29.762 -0.075 0.000 1.512 347 H HN 0.358 nan 8.280 nan 0.000 0.502 348 P HA 0.057 nan 4.420 nan 0.000 0.273 348 P C 0.690 177.769 177.300 -0.368 0.000 1.319 348 P CA 0.147 63.029 63.100 -0.362 0.000 0.885 348 P CB -0.191 31.373 31.700 -0.227 0.000 1.015 349 F N 1.858 121.539 119.950 -0.448 0.000 2.094 349 F HA -0.345 4.182 4.527 -0.000 0.000 0.296 349 F C 2.313 177.974 175.800 -0.231 0.000 1.070 349 F CA 1.336 59.130 58.000 -0.344 0.000 1.255 349 F CB -0.598 38.322 39.000 -0.134 0.000 1.000 349 F HN 0.380 nan 8.300 nan 0.000 0.490 350 G N -2.406 106.405 108.800 0.019 0.000 2.662 350 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 350 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 350 G C 1.362 176.169 174.900 -0.155 0.000 1.141 350 G CA 0.628 45.696 45.100 -0.053 0.000 0.797 350 G HN 0.528 nan 8.290 nan 0.000 0.531 351 C N 0.119 119.322 119.300 -0.161 0.000 2.518 351 C HA 0.210 4.670 4.460 -0.000 0.000 0.283 351 C C 2.967 177.882 174.990 -0.126 0.000 1.351 351 C CA 1.337 60.246 59.018 -0.182 0.000 1.745 351 C CB -0.610 27.038 27.740 -0.152 0.000 2.107 351 C HN 0.289 nan 8.230 nan 0.000 0.502 352 S N 1.126 116.759 115.700 -0.111 0.000 2.407 352 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 352 S C 1.924 176.525 174.600 0.001 0.000 1.036 352 S CA 1.690 59.879 58.200 -0.018 0.000 1.013 352 S CB -0.927 62.312 63.200 0.065 0.000 0.820 352 S HN 0.879 nan 8.310 nan 0.000 0.476 353 G N 1.489 110.267 108.800 -0.037 0.000 2.628 353 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 353 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 353 G C 1.462 176.334 174.900 -0.046 0.000 1.240 353 G CA 1.076 46.148 45.100 -0.047 0.000 0.792 353 G HN 0.652 nan 8.290 nan 0.000 0.593 354 A N -0.503 122.277 122.820 -0.067 0.000 2.169 354 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 354 A C 2.282 179.840 177.584 -0.043 0.000 1.153 354 A CA 1.135 53.143 52.037 -0.049 0.000 0.756 354 A CB -0.265 18.715 19.000 -0.034 0.000 0.813 354 A HN 0.295 nan 8.150 nan 0.000 0.471 355 R N 0.853 121.358 120.500 0.008 0.000 2.080 355 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 355 R C 1.993 178.261 176.300 -0.053 0.000 1.137 355 R CA 2.174 58.324 56.100 0.083 0.000 0.943 355 R CB -0.531 29.795 30.300 0.044 0.000 0.846 355 R HN 0.724 nan 8.270 nan 0.000 0.431 356 I N -1.671 118.867 120.570 -0.054 0.000 2.439 356 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 356 I C 1.859 177.894 176.117 -0.136 0.000 1.139 356 I CA 1.219 62.484 61.300 -0.059 0.000 1.438 356 I CB -0.285 37.719 38.000 0.008 0.000 1.085 356 I HN -0.099 nan 8.210 nan 0.000 0.427 357 S N 1.816 117.418 115.700 -0.163 0.000 2.383 357 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 357 S C 2.083 176.334 174.600 -0.581 0.000 1.026 357 S CA 1.345 59.420 58.200 -0.209 0.000 0.981 357 S CB -0.756 62.412 63.200 -0.054 0.000 0.818 357 S HN 0.727 nan 8.310 nan 0.000 0.472 358 G N 1.402 109.644 108.800 -0.931 0.000 2.402 358 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 358 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 358 G C 1.435 175.600 174.900 -1.224 0.000 1.162 358 G CA 1.351 45.341 45.100 -1.851 0.000 0.777 358 G HN 0.481 nan 8.290 nan 0.000 0.539 359 T N 1.238 115.351 114.554 -0.736 0.000 2.833 359 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 359 T C 2.233 176.870 174.700 -0.106 0.000 1.054 359 T CA 1.148 63.144 62.100 -0.173 0.000 1.135 359 T CB -0.186 68.687 68.868 0.008 0.000 0.869 359 T HN 0.141 nan 8.240 nan 0.000 0.466 360 L N 1.212 122.331 121.223 -0.175 0.000 2.046 360 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 360 L C 2.099 178.885 176.870 -0.140 0.000 1.077 360 L CA 1.609 56.394 54.840 -0.091 0.000 0.747 360 L CB -0.688 41.343 42.059 -0.045 0.000 0.896 360 L HN 0.255 nan 8.230 nan 0.000 0.432 361 L N -0.336 120.722 121.223 -0.274 0.000 2.127 361 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 361 L C 2.249 179.034 176.870 -0.142 0.000 1.089 361 L CA 1.195 55.889 54.840 -0.243 0.000 0.757 361 L CB -0.951 40.901 42.059 -0.345 0.000 0.899 361 L HN 0.424 nan 8.230 nan 0.000 0.434 362 N N -0.118 118.522 118.700 -0.100 0.000 2.216 362 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 362 N C 1.934 177.421 175.510 -0.038 0.000 1.017 362 N CA 1.133 54.167 53.050 -0.027 0.000 0.861 362 N CB -0.132 38.386 38.487 0.050 0.000 0.986 362 N HN 0.170 nan 8.380 nan 0.000 0.428 363 V N 1.888 121.773 119.914 -0.048 0.000 2.490 363 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 363 V C 2.344 178.094 176.094 -0.573 0.000 1.061 363 V CA 1.326 63.503 62.300 -0.204 0.000 1.064 363 V CB -0.448 31.244 31.823 -0.219 0.000 0.670 363 V HN 0.257 nan 8.190 nan 0.000 0.461 364 M N -0.384 118.967 119.600 -0.416 0.000 2.160 364 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 364 M C 2.374 178.543 176.300 -0.218 0.000 1.073 364 M CA 1.698 56.771 55.300 -0.378 0.000 1.142 364 M CB -0.476 32.063 32.600 -0.102 0.000 1.358 364 M HN 0.168 nan 8.290 nan 0.000 0.422 365 K N 0.569 120.887 120.400 -0.137 0.000 2.147 365 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 365 K C 1.813 178.369 176.600 -0.074 0.000 1.049 365 K CA 1.336 57.576 56.287 -0.078 0.000 0.936 365 K CB 0.092 32.560 32.500 -0.052 0.000 0.722 365 K HN 0.399 nan 8.250 nan 0.000 0.446 366 Q N -0.494 119.247 119.800 -0.097 0.000 2.378 366 Q HA 0.024 4.364 4.340 -0.000 0.000 0.205 366 Q C 0.399 176.352 176.000 -0.078 0.000 0.954 366 Q CA 0.570 56.335 55.803 -0.063 0.000 0.901 366 Q CB 0.415 29.149 28.738 -0.008 0.000 0.981 366 Q HN 0.270 nan 8.270 nan 0.000 0.483 367 N N -0.861 117.745 118.700 -0.156 0.000 2.365 367 N HA 0.099 4.839 4.740 -0.000 0.000 0.257 367 N C -0.130 175.411 175.510 0.052 0.000 1.287 367 N CA 0.501 53.513 53.050 -0.064 0.000 0.882 367 N CB 1.681 40.099 38.487 -0.114 0.000 1.250 367 N HN 0.221 nan 8.380 nan 0.000 0.507 368 G N 0.982 109.792 108.800 0.017 0.000 2.321 368 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.287 368 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.287 368 G C 0.611 175.599 174.900 0.146 0.000 1.018 368 G CA 0.462 45.601 45.100 0.065 0.000 0.855 368 G HN 0.483 nan 8.290 nan 0.000 0.507 369 G N -2.033 106.880 108.800 0.189 0.000 2.616 369 G HA2 0.582 4.541 3.960 -0.000 0.000 0.268 369 G HA3 0.582 4.541 3.960 -0.000 0.000 0.268 369 G C 0.780 175.788 174.900 0.181 0.000 1.213 369 G CA 0.853 46.188 45.100 0.391 0.000 0.926 369 G HN 0.459 nan 8.290 nan 0.000 0.523 370 T N -0.834 113.830 114.554 0.184 0.000 3.272 370 T HA 0.229 4.578 4.350 -0.000 0.000 0.247 370 T C -0.137 174.480 174.700 -0.138 0.000 0.990 370 T CA 0.187 62.275 62.100 -0.020 0.000 1.213 370 T CB 0.059 68.918 68.868 -0.016 0.000 1.124 370 T HN 0.226 nan 8.240 nan 0.000 0.401 371 F N 1.764 121.788 119.950 0.123 0.000 2.420 371 F HA 0.673 5.200 4.527 -0.000 0.000 0.342 371 F C 0.863 176.758 175.800 0.157 0.000 1.113 371 F CA -0.818 57.249 58.000 0.112 0.000 1.059 371 F CB 1.329 40.364 39.000 0.057 0.000 1.128 371 F HN 0.206 nan 8.300 nan 0.000 0.475 372 G N 2.355 111.355 108.800 0.334 0.000 2.498 372 G HA2 0.655 4.615 3.960 -0.000 0.000 0.312 372 G HA3 0.655 4.615 3.960 -0.000 0.000 0.312 372 G C -2.299 172.759 174.900 0.263 0.000 1.230 372 G CA -0.729 44.557 45.100 0.310 0.000 0.968 372 G HN 0.533 nan 8.290 nan 0.000 0.481 373 L N 1.619 122.971 121.223 0.214 0.000 2.372 373 L HA 0.671 5.011 4.340 -0.000 0.000 0.274 373 L C 0.048 177.010 176.870 0.152 0.000 0.988 373 L CA -0.684 54.242 54.840 0.144 0.000 0.833 373 L CB 2.049 44.160 42.059 0.086 0.000 1.236 373 L HN 0.517 nan 8.230 nan 0.000 0.410 374 S N 2.196 117.994 115.700 0.162 0.000 2.594 374 S HA 0.736 5.206 4.470 -0.000 0.000 0.322 374 S C -0.231 174.424 174.600 0.092 0.000 1.085 374 S CA -0.495 57.801 58.200 0.159 0.000 1.116 374 S CB 1.184 64.556 63.200 0.287 0.000 0.979 374 S HN 0.737 nan 8.310 nan 0.000 0.465 375 T N 3.659 118.248 114.554 0.058 0.000 2.901 375 T HA 0.829 5.179 4.350 -0.000 0.000 0.293 375 T C -1.020 173.690 174.700 0.018 0.000 1.084 375 T CA -0.828 61.288 62.100 0.027 0.000 1.008 375 T CB 1.414 70.282 68.868 0.001 0.000 1.170 375 T HN 1.001 nan 8.240 nan 0.000 0.509 376 M N 1.925 121.527 119.600 0.003 0.000 2.490 376 M HA 0.536 5.015 4.480 -0.000 0.000 0.286 376 M C -0.808 175.485 176.300 -0.013 0.000 1.185 376 M CA -1.117 54.181 55.300 -0.003 0.000 0.912 376 M CB 0.623 33.234 32.600 0.018 0.000 1.744 376 M HN 0.748 nan 8.290 nan 0.000 0.494 377 C N 1.376 120.664 119.300 -0.019 0.000 2.534 377 C HA 0.872 5.332 4.460 -0.000 0.000 0.385 377 C C 0.084 175.073 174.990 -0.001 0.000 1.264 377 C CA -0.563 58.449 59.018 -0.010 0.000 2.342 377 C CB -0.245 27.498 27.740 0.005 0.000 2.564 377 C HN 0.828 nan 8.230 nan 0.000 0.603 378 I N 1.619 122.190 120.570 0.002 0.000 2.689 378 I HA 0.537 4.707 4.170 -0.000 0.000 0.299 378 I C 1.083 177.196 176.117 -0.007 0.000 1.059 378 I CA -0.350 60.946 61.300 -0.006 0.000 1.055 378 I CB 1.675 39.664 38.000 -0.017 0.000 1.243 378 I HN 1.017 nan 8.210 nan 0.000 0.425 379 G N 4.615 113.398 108.800 -0.029 0.000 2.630 379 G HA2 0.242 4.202 3.960 -0.000 0.000 0.236 379 G HA3 0.242 4.202 3.960 -0.000 0.000 0.236 379 G C 0.574 175.460 174.900 -0.022 0.000 1.248 379 G CA -0.250 44.834 45.100 -0.027 0.000 0.844 379 G HN 0.699 nan 8.290 nan 0.000 0.588 380 L N -0.088 121.129 121.223 -0.011 0.000 3.843 380 L HA -0.194 4.145 4.340 -0.000 0.000 0.411 380 L C 1.422 178.293 176.870 0.001 0.000 1.205 380 L CA 1.664 56.501 54.840 -0.006 0.000 0.945 380 L CB -2.029 40.023 42.059 -0.013 0.000 1.929 380 L HN 2.296 nan 8.230 nan 0.000 0.934 381 G N 0.467 109.272 108.800 0.008 0.000 2.473 381 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.289 381 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.289 381 G C 0.000 174.908 174.900 0.013 0.000 1.084 381 G CA 0.516 45.626 45.100 0.018 0.000 1.215 381 G HN 0.565 nan 8.290 nan 0.000 0.527 382 Q N -1.250 118.555 119.800 0.008 0.000 2.462 382 Q HA 0.748 5.088 4.340 -0.000 0.000 0.285 382 Q C -0.009 175.989 176.000 -0.003 0.000 1.035 382 Q CA -0.528 55.275 55.803 0.001 0.000 0.799 382 Q CB 2.594 31.326 28.738 -0.009 0.000 1.452 382 Q HN 1.116 nan 8.270 nan 0.000 0.404 383 G N 0.569 109.364 108.800 -0.008 0.000 2.718 383 G HA2 0.760 4.720 3.960 -0.000 0.000 0.295 383 G HA3 0.760 4.720 3.960 -0.000 0.000 0.295 383 G C -1.894 173.001 174.900 -0.009 0.000 1.421 383 G CA -0.405 44.686 45.100 -0.016 0.000 0.902 383 G HN 0.525 nan 8.290 nan 0.000 0.501 384 I N 0.282 120.848 120.570 -0.006 0.000 2.692 384 I HA 0.761 4.931 4.170 -0.000 0.000 0.293 384 I C -0.733 175.400 176.117 0.027 0.000 1.200 384 I CA -0.876 60.434 61.300 0.015 0.000 1.036 384 I CB 2.043 40.038 38.000 -0.009 0.000 1.258 384 I HN 0.937 nan 8.210 nan 0.000 0.421 385 A N 4.106 126.961 122.820 0.058 0.000 2.527 385 A HA 0.973 5.293 4.320 -0.000 0.000 0.293 385 A C -1.145 176.472 177.584 0.055 0.000 1.117 385 A CA -0.501 51.562 52.037 0.042 0.000 0.723 385 A CB 2.156 21.154 19.000 -0.003 0.000 1.313 385 A HN 0.608 nan 8.150 nan 0.000 0.411 386 T N -0.134 114.411 114.554 -0.016 0.000 2.932 386 T HA 0.564 4.914 4.350 -0.000 0.000 0.318 386 T C -1.415 173.092 174.700 -0.322 0.000 1.265 386 T CA -0.454 61.527 62.100 -0.198 0.000 1.036 386 T CB 1.611 70.358 68.868 -0.200 0.000 1.209 386 T HN 0.855 nan 8.240 nan 0.000 0.484 387 V N 2.785 122.419 119.914 -0.466 0.000 2.443 387 V HA 0.587 4.707 4.120 -0.000 0.000 0.293 387 V C -1.217 174.634 176.094 -0.406 0.000 1.021 387 V CA -0.823 61.312 62.300 -0.275 0.000 0.848 387 V CB 0.730 32.517 31.823 -0.060 0.000 0.998 387 V HN 0.807 nan 8.190 nan 0.000 0.424 388 F N 2.158 122.144 119.950 0.061 0.000 2.450 388 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 388 F C 0.403 176.172 175.800 -0.052 0.000 1.093 388 F CA -0.601 57.403 58.000 0.006 0.000 1.003 388 F CB 1.582 40.576 39.000 -0.011 0.000 1.151 388 F HN 0.453 nan 8.300 nan 0.000 0.474 389 E N 2.383 122.603 120.200 0.034 0.000 2.187 389 E HA 0.343 4.693 4.350 -0.000 0.000 0.268 389 E C -0.744 175.768 176.600 -0.147 0.000 0.896 389 E CA -1.002 55.248 56.400 -0.250 0.000 0.766 389 E CB 0.961 30.430 29.700 -0.385 0.000 1.142 389 E HN 0.432 nan 8.360 nan 0.000 0.408 390 R N 3.237 123.627 120.500 -0.184 0.000 2.248 390 R HA 0.351 4.691 4.340 -0.000 0.000 0.337 390 R C -0.707 175.531 176.300 -0.102 0.000 1.106 390 R CA -0.127 55.914 56.100 -0.098 0.000 0.959 390 R CB 0.396 30.658 30.300 -0.063 0.000 1.075 390 R HN 0.429 nan 8.270 nan 0.000 0.480 391 V N 0.000 119.873 119.914 -0.069 0.000 2.409 391 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 391 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 391 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556