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 1odn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV S 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 2.191 122.117 119.914 0.020 0.000 2.555 4 V HA 0.435 4.556 4.120 0.002 0.000 0.286 4 V C 0.843 176.949 176.094 0.020 0.000 1.044 4 V CA -0.277 62.040 62.300 0.028 0.000 1.026 4 V CB 1.140 32.983 31.823 0.034 0.000 0.981 4 V HN 0.883 nan 8.190 nan 0.000 0.480 5 S N 3.484 119.197 115.700 0.022 0.000 2.573 5 S HA 0.123 4.594 4.470 0.002 0.000 0.277 5 S C 0.226 174.834 174.600 0.013 0.000 1.346 5 S CA -0.226 57.982 58.200 0.015 0.000 1.034 5 S CB 0.271 63.479 63.200 0.013 0.000 0.879 5 S HN 0.737 nan 8.310 nan 0.000 0.528 6 K N 1.657 122.062 120.400 0.009 0.000 2.276 6 K HA 0.436 4.757 4.320 0.002 0.000 0.283 6 K C -0.019 176.586 176.600 0.008 0.000 1.044 6 K CA -0.559 55.732 56.287 0.006 0.000 0.944 6 K CB 0.425 32.929 32.500 0.007 0.000 1.012 6 K HN 0.646 nan 8.250 nan 0.000 0.472 7 A N 4.178 126.998 122.820 0.001 0.000 2.462 7 A HA 0.042 4.363 4.320 0.002 0.000 0.243 7 A C 0.014 177.611 177.584 0.022 0.000 1.076 7 A CA -0.421 51.617 52.037 0.003 0.000 0.773 7 A CB 0.159 19.142 19.000 -0.027 0.000 1.010 7 A HN 0.910 nan 8.150 nan 0.000 0.493 8 N N 1.847 120.567 118.700 0.032 0.000 2.402 8 N HA 0.232 4.973 4.740 0.002 0.000 0.259 8 N C -1.215 174.340 175.510 0.076 0.000 1.167 8 N CA 0.225 53.304 53.050 0.048 0.000 0.949 8 N CB 0.457 38.966 38.487 0.036 0.000 1.212 8 N HN 0.287 nan 8.380 nan 0.000 0.493 9 V N 6.387 126.361 119.914 0.101 0.000 2.327 9 V HA 0.291 4.412 4.120 0.002 0.000 0.272 9 V C -2.009 174.206 176.094 0.203 0.000 1.019 9 V CA -1.357 61.034 62.300 0.152 0.000 0.814 9 V CB 1.256 33.154 31.823 0.125 0.000 1.040 9 V HN 0.551 nan 8.190 nan 0.000 0.440 10 P HA 0.290 nan 4.420 nan 0.000 0.274 10 P C -0.632 176.818 177.300 0.250 0.000 1.231 10 P CA -0.382 62.817 63.100 0.164 0.000 0.790 10 P CB 1.046 32.798 31.700 0.088 0.000 0.951 11 K N 2.272 122.792 120.400 0.201 0.000 2.248 11 K HA 0.466 4.787 4.320 0.002 0.000 0.281 11 K C -0.128 176.572 176.600 0.166 0.000 1.054 11 K CA -0.385 56.041 56.287 0.231 0.000 0.903 11 K CB 0.599 33.191 32.500 0.153 0.000 1.077 11 K HN 0.427 nan 8.250 nan 0.000 0.474 12 I N 2.255 122.951 120.570 0.209 0.000 2.362 12 I HA 0.061 4.232 4.170 0.002 0.000 0.289 12 I C -0.137 176.066 176.117 0.144 0.000 0.994 12 I CA -0.863 60.497 61.300 0.099 0.000 1.158 12 I CB 1.470 39.429 38.000 -0.067 0.000 1.315 12 I HN 0.524 nan 8.210 nan 0.000 0.451 13 D N 6.428 126.883 120.400 0.091 0.000 2.344 13 D HA 0.066 4.707 4.640 0.002 0.000 0.253 13 D C 0.876 177.240 176.300 0.106 0.000 1.255 13 D CA -0.154 53.908 54.000 0.104 0.000 0.894 13 D CB 1.438 42.280 40.800 0.069 0.000 1.067 13 D HN 0.393 nan 8.370 nan 0.000 0.492 14 V N 1.845 121.860 119.914 0.170 0.000 3.649 14 V HA -0.010 4.111 4.120 0.002 0.000 0.275 14 V C 1.963 178.190 176.094 0.221 0.000 1.281 14 V CA 0.758 63.157 62.300 0.164 0.000 1.143 14 V CB -0.667 31.285 31.823 0.215 0.000 0.892 14 V HN 0.497 nan 8.190 nan 0.000 0.441 15 S N 1.619 117.467 115.700 0.247 0.000 2.402 15 S HA -0.086 4.385 4.470 0.002 0.000 0.233 15 S C 0.027 174.791 174.600 0.274 0.000 1.030 15 S CA 1.717 60.107 58.200 0.317 0.000 1.003 15 S CB -1.996 61.305 63.200 0.168 0.000 0.813 15 S HN 0.586 nan 8.310 nan 0.000 0.477 16 P HA 0.048 nan 4.420 nan 0.000 0.222 16 P C 1.198 178.546 177.300 0.079 0.000 1.147 16 P CA 0.712 63.873 63.100 0.102 0.000 0.790 16 P CB -0.233 31.499 31.700 0.053 0.000 0.780 17 L N -2.964 118.275 121.223 0.027 0.000 2.456 17 L HA -0.053 4.288 4.340 0.002 0.000 0.224 17 L C 1.519 178.280 176.870 -0.182 0.000 1.148 17 L CA 0.906 55.680 54.840 -0.110 0.000 0.825 17 L CB -0.687 41.246 42.059 -0.210 0.000 0.937 17 L HN -0.045 nan 8.230 nan 0.000 0.450 18 F N -0.375 119.608 119.950 0.055 0.000 2.789 18 F HA 0.188 4.718 4.527 0.005 0.000 0.300 18 F C 1.630 177.457 175.800 0.046 0.000 1.132 18 F CA 0.019 58.052 58.000 0.055 0.000 1.404 18 F CB -0.131 38.903 39.000 0.057 0.000 1.114 18 F HN -0.049 nan 8.300 nan 0.000 0.584 19 G N -1.002 107.907 108.800 0.181 0.000 3.119 19 G HA2 0.273 4.234 3.960 0.002 0.000 0.206 19 G HA3 0.273 4.234 3.960 0.002 0.000 0.206 19 G C -0.440 174.506 174.900 0.076 0.000 1.313 19 G CA -0.343 44.830 45.100 0.121 0.000 1.010 19 G HN -0.044 nan 8.290 nan 0.000 0.578 20 D N -0.360 120.075 120.400 0.058 0.000 2.535 20 D HA 0.126 4.767 4.640 0.002 0.000 0.229 20 D C -0.603 175.716 176.300 0.032 0.000 1.238 20 D CA -0.108 53.917 54.000 0.041 0.000 0.824 20 D CB 1.006 41.828 40.800 0.038 0.000 1.045 20 D HN 0.227 nan 8.370 nan 0.000 0.500 21 D N 1.643 122.063 120.400 0.033 0.000 2.441 21 D HA 0.045 4.686 4.640 0.002 0.000 0.221 21 D C 1.318 177.629 176.300 0.019 0.000 1.156 21 D CA -0.122 53.892 54.000 0.025 0.000 0.896 21 D CB 0.945 41.761 40.800 0.027 0.000 1.028 21 D HN -0.196 nan 8.370 nan 0.000 0.509 22 Q N 2.583 122.391 119.800 0.014 0.000 2.079 22 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 22 Q C 1.810 177.813 176.000 0.005 0.000 0.974 22 Q CA 1.221 57.030 55.803 0.009 0.000 0.840 22 Q CB -0.426 28.316 28.738 0.007 0.000 0.898 22 Q HN 0.618 nan 8.270 nan 0.000 0.430 23 A N 1.193 124.016 122.820 0.004 0.000 1.930 23 A HA -0.035 4.286 4.320 0.002 0.000 0.217 23 A C 2.345 179.929 177.584 0.000 0.000 1.175 23 A CA 1.801 53.838 52.037 0.001 0.000 0.627 23 A CB -0.637 18.363 19.000 0.001 0.000 0.815 23 A HN 0.350 nan 8.150 nan 0.000 0.443 24 A N 0.004 122.827 122.820 0.005 0.000 1.902 24 A HA -0.162 4.159 4.320 0.002 0.000 0.217 24 A C 2.093 179.678 177.584 0.001 0.000 1.181 24 A CA 1.777 53.818 52.037 0.006 0.000 0.623 24 A CB -0.422 18.588 19.000 0.016 0.000 0.818 24 A HN 0.552 nan 8.150 nan 0.000 0.443 25 K N -0.869 119.533 120.400 0.002 0.000 2.057 25 K HA -0.099 4.222 4.320 0.002 0.000 0.207 25 K C 2.034 178.624 176.600 -0.017 0.000 1.049 25 K CA 1.467 57.750 56.287 -0.007 0.000 0.931 25 K CB -0.283 32.217 32.500 -0.001 0.000 0.714 25 K HN 0.371 nan 8.250 nan 0.000 0.440 26 M N 0.659 120.252 119.600 -0.012 0.000 2.159 26 M HA -0.143 4.338 4.480 0.002 0.000 0.263 26 M C 1.943 178.228 176.300 -0.026 0.000 1.063 26 M CA 1.613 56.904 55.300 -0.016 0.000 1.110 26 M CB -0.819 31.775 32.600 -0.011 0.000 1.374 26 M HN 0.132 nan 8.290 nan 0.000 0.411 27 R N -0.448 120.037 120.500 -0.024 0.000 2.115 27 R HA -0.059 4.282 4.340 0.002 0.000 0.230 27 R C 2.241 178.508 176.300 -0.054 0.000 1.111 27 R CA 0.998 57.079 56.100 -0.031 0.000 0.976 27 R CB -0.469 29.818 30.300 -0.020 0.000 0.870 27 R HN 0.229 nan 8.270 nan 0.000 0.445 28 V N 1.089 120.968 119.914 -0.058 0.000 2.307 28 V HA -0.229 3.892 4.120 0.002 0.000 0.245 28 V C 2.506 178.509 176.094 -0.152 0.000 1.045 28 V CA 1.953 64.193 62.300 -0.099 0.000 1.024 28 V CB -0.797 30.981 31.823 -0.076 0.000 0.651 28 V HN 0.371 nan 8.190 nan 0.000 0.449 29 A N -0.500 122.255 122.820 -0.108 0.000 1.940 29 A HA -0.309 4.012 4.320 0.002 0.000 0.219 29 A C 2.274 179.795 177.584 -0.105 0.000 1.176 29 A CA 2.119 54.093 52.037 -0.105 0.000 0.631 29 A CB -0.590 18.389 19.000 -0.035 0.000 0.814 29 A HN 0.527 nan 8.150 nan 0.000 0.446 30 Q N -0.141 119.612 119.800 -0.078 0.000 2.084 30 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 30 Q C 2.111 178.041 176.000 -0.117 0.000 0.978 30 Q CA 2.226 57.991 55.803 -0.063 0.000 0.844 30 Q CB -0.321 28.393 28.738 -0.041 0.000 0.898 30 Q HN 0.829 nan 8.270 nan 0.000 0.426 31 Q N -0.117 119.585 119.800 -0.163 0.000 2.084 31 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 31 Q C 2.299 178.077 176.000 -0.371 0.000 0.978 31 Q CA 1.447 57.116 55.803 -0.223 0.000 0.844 31 Q CB -0.096 28.511 28.738 -0.218 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.426 32 I N 0.797 121.073 120.570 -0.491 0.000 2.226 32 I HA -0.280 3.891 4.170 0.002 0.000 0.245 32 I C 2.070 177.904 176.117 -0.472 0.000 1.100 32 I CA 1.380 62.259 61.300 -0.701 0.000 1.374 32 I CB -0.275 37.254 38.000 -0.785 0.000 1.057 32 I HN 0.233 nan 8.210 nan 0.000 0.413 33 D N 1.012 121.259 120.400 -0.255 0.000 2.092 33 D HA -0.222 4.419 4.640 0.002 0.000 0.193 33 D C 2.174 178.371 176.300 -0.172 0.000 0.994 33 D CA 1.802 55.740 54.000 -0.103 0.000 0.828 33 D CB 0.033 40.889 40.800 0.093 0.000 0.963 33 D HN 0.305 nan 8.370 nan 0.000 0.450 34 A N 0.370 123.105 122.820 -0.143 0.000 1.902 34 A HA 0.027 4.348 4.320 0.002 0.000 0.217 34 A C 2.392 179.897 177.584 -0.133 0.000 1.181 34 A CA 2.328 54.298 52.037 -0.111 0.000 0.623 34 A CB -1.167 17.781 19.000 -0.086 0.000 0.818 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.656 122.062 122.820 -0.170 0.000 1.933 35 A HA -0.050 4.271 4.320 0.002 0.000 0.218 35 A C 2.414 179.925 177.584 -0.121 0.000 1.175 35 A CA 2.018 53.996 52.037 -0.098 0.000 0.628 35 A CB -0.778 18.188 19.000 -0.056 0.000 0.814 35 A HN 0.452 nan 8.150 nan 0.000 0.444 36 S N -0.499 115.036 115.700 -0.275 0.000 2.402 36 S HA -0.098 4.373 4.470 0.002 0.000 0.229 36 S C 1.902 176.310 174.600 -0.321 0.000 1.021 36 S CA 1.283 59.234 58.200 -0.415 0.000 0.974 36 S CB -0.213 62.340 63.200 -1.079 0.000 0.800 36 S HN 0.626 nan 8.310 nan 0.000 0.484 37 R N 0.426 120.767 120.500 -0.265 0.000 2.297 37 R HA 0.150 4.491 4.340 0.002 0.000 0.197 37 R C 1.187 177.423 176.300 -0.107 0.000 0.943 37 R CA 0.537 56.527 56.100 -0.183 0.000 1.038 37 R CB 0.074 30.270 30.300 -0.174 0.000 0.957 37 R HN 0.302 nan 8.270 nan 0.000 0.484 38 D N -0.574 119.777 120.400 -0.083 0.000 2.825 38 D HA -0.042 4.599 4.640 0.002 0.000 0.249 38 D C 1.621 177.913 176.300 -0.014 0.000 1.286 38 D CA 1.279 55.256 54.000 -0.038 0.000 1.168 38 D CB -0.181 40.605 40.800 -0.023 0.000 0.926 38 D HN -0.040 nan 8.370 nan 0.000 0.216 39 T N -2.954 111.617 114.554 0.027 0.000 3.023 39 T HA 0.256 4.607 4.350 0.002 0.000 0.266 39 T C 1.574 176.336 174.700 0.103 0.000 1.093 39 T CA 1.196 63.346 62.100 0.083 0.000 1.129 39 T CB -0.044 68.908 68.868 0.140 0.000 0.899 39 T HN 0.612 nan 8.240 nan 0.000 0.491 40 G N 0.449 109.258 108.800 0.014 0.000 2.157 40 G HA2 -0.145 3.816 3.960 0.002 0.000 0.239 40 G HA3 -0.145 3.816 3.960 0.002 0.000 0.239 40 G C -0.143 174.569 174.900 -0.312 0.000 0.982 40 G CA -0.124 44.894 45.100 -0.137 0.000 0.650 40 G HN 0.560 nan 8.290 nan 0.000 0.527 41 F N 0.064 119.995 119.950 -0.031 0.000 2.563 41 F HA 0.809 5.337 4.527 0.001 0.000 0.316 41 F C 0.177 176.001 175.800 0.040 0.000 1.076 41 F CA -1.103 56.843 58.000 -0.090 0.000 0.921 41 F CB 1.814 40.711 39.000 -0.172 0.000 1.209 41 F HN 0.236 nan 8.300 nan 0.000 0.462 42 F N -0.056 119.904 119.950 0.017 0.000 2.662 42 F HA 0.654 5.182 4.527 0.001 0.000 0.312 42 F C -2.228 173.531 175.800 -0.068 0.000 1.113 42 F CA -1.757 56.240 58.000 -0.004 0.000 0.951 42 F CB 0.965 39.960 39.000 -0.008 0.000 1.344 42 F HN 0.270 nan 8.300 nan 0.000 0.462 43 Y N 1.925 122.385 120.300 0.267 0.000 2.326 43 Y HA 0.644 5.195 4.550 0.002 0.000 0.337 43 Y C 0.379 176.496 175.900 0.361 0.000 1.023 43 Y CA -0.699 57.511 58.100 0.184 0.000 1.143 43 Y CB 1.571 40.120 38.460 0.148 0.000 1.183 43 Y HN 0.947 nan 8.280 nan 0.000 0.485 44 A N 4.539 127.634 122.820 0.457 0.000 2.347 44 A HA 0.576 4.897 4.320 0.002 0.000 0.287 44 A C -0.274 177.630 177.584 0.535 0.000 1.199 44 A CA -0.395 51.947 52.037 0.509 0.000 0.851 44 A CB -0.515 18.740 19.000 0.425 0.000 1.118 44 A HN 0.666 nan 8.150 nan 0.000 0.525 45 V N 0.536 120.691 119.914 0.401 0.000 3.103 45 V HA 0.654 4.775 4.120 0.002 0.000 0.318 45 V C 0.113 176.301 176.094 0.158 0.000 1.114 45 V CA -0.840 61.627 62.300 0.277 0.000 1.020 45 V CB 0.895 32.820 31.823 0.170 0.000 1.085 45 V HN 1.022 nan 8.190 nan 0.000 0.446 46 N N 0.329 119.007 118.700 -0.037 0.000 2.740 46 N HA -0.226 4.515 4.740 0.002 0.000 0.248 46 N C 0.340 175.853 175.510 0.005 0.000 1.062 46 N CA 1.089 54.102 53.050 -0.063 0.000 0.704 46 N CB -1.392 37.110 38.487 0.025 0.000 0.968 46 N HN 1.179 nan 8.380 nan 0.000 0.547 47 H N -2.575 116.616 119.070 0.202 0.000 2.563 47 H HA 0.373 4.929 4.556 0.001 0.000 0.264 47 H C 1.787 177.164 175.328 0.082 0.000 0.957 47 H CA 0.577 56.774 56.048 0.247 0.000 1.173 47 H CB 0.078 30.029 29.762 0.314 0.000 1.420 47 H HN 0.321 nan 8.280 nan 0.000 0.551 48 G N 0.477 109.284 108.800 0.012 0.000 2.179 48 G HA2 -0.299 3.662 3.960 0.002 0.000 0.260 48 G HA3 -0.299 3.662 3.960 0.002 0.000 0.260 48 G C 0.147 175.145 174.900 0.164 0.000 0.977 48 G CA 0.347 45.445 45.100 -0.002 0.000 0.641 48 G HN 0.452 nan 8.290 nan 0.000 0.533 49 I N 0.894 121.757 120.570 0.489 0.000 2.396 49 I HA 0.217 4.388 4.170 0.002 0.000 0.292 49 I C 0.339 176.672 176.117 0.361 0.000 0.999 49 I CA -0.885 60.647 61.300 0.386 0.000 1.310 49 I CB 1.269 39.508 38.000 0.397 0.000 1.404 49 I HN 0.037 nan 8.210 nan 0.000 0.496 50 N N 5.731 124.576 118.700 0.241 0.000 2.605 50 N HA 0.037 4.778 4.740 0.002 0.000 0.258 50 N C 0.727 176.325 175.510 0.146 0.000 1.156 50 N CA -0.167 52.991 53.050 0.179 0.000 1.008 50 N CB 0.810 39.385 38.487 0.147 0.000 1.354 50 N HN 0.531 nan 8.380 nan 0.000 0.509 51 V N 0.964 120.948 119.914 0.117 0.000 2.871 51 V HA -0.044 4.077 4.120 0.002 0.000 0.256 51 V C 2.070 178.049 176.094 -0.191 0.000 1.082 51 V CA 0.849 63.082 62.300 -0.113 0.000 1.105 51 V CB -0.371 31.366 31.823 -0.143 0.000 0.713 51 V HN 0.480 nan 8.190 nan 0.000 0.473 52 Q N 1.553 121.334 119.800 -0.032 0.000 2.119 52 Q HA -0.213 4.128 4.340 0.002 0.000 0.201 52 Q C 2.460 178.427 176.000 -0.055 0.000 0.972 52 Q CA 2.222 58.010 55.803 -0.026 0.000 0.847 52 Q CB -0.160 28.589 28.738 0.018 0.000 0.903 52 Q HN 0.745 nan 8.270 nan 0.000 0.433 53 R N -0.005 120.480 120.500 -0.026 0.000 2.075 53 R HA -0.127 4.214 4.340 0.002 0.000 0.232 53 R C 2.523 178.747 176.300 -0.127 0.000 1.126 53 R CA 1.077 57.145 56.100 -0.054 0.000 0.963 53 R CB -0.358 29.962 30.300 0.033 0.000 0.858 53 R HN 0.270 nan 8.270 nan 0.000 0.435 54 L N 0.473 121.687 121.223 -0.014 0.000 2.013 54 L HA -0.207 4.134 4.340 0.002 0.000 0.212 54 L C 2.277 179.039 176.870 -0.179 0.000 1.073 54 L CA 2.443 57.258 54.840 -0.041 0.000 0.753 54 L CB -0.964 40.935 42.059 -0.267 0.000 0.890 54 L HN 0.211 nan 8.230 nan 0.000 0.432 55 S N -1.484 114.072 115.700 -0.240 0.000 2.368 55 S HA -0.268 4.203 4.470 0.002 0.000 0.225 55 S C 2.030 176.608 174.600 -0.036 0.000 1.030 55 S CA 1.465 59.602 58.200 -0.104 0.000 0.999 55 S CB -0.359 62.819 63.200 -0.037 0.000 0.844 55 S HN 0.700 nan 8.310 nan 0.000 0.459 56 Q N 1.154 120.906 119.800 -0.079 0.000 2.079 56 Q HA -0.025 4.316 4.340 0.002 0.000 0.200 56 Q C 2.010 177.947 176.000 -0.105 0.000 0.974 56 Q CA 1.640 57.401 55.803 -0.071 0.000 0.840 56 Q CB -0.211 28.477 28.738 -0.083 0.000 0.898 56 Q HN 0.301 nan 8.270 nan 0.000 0.430 57 K N -0.552 119.702 120.400 -0.245 0.000 2.097 57 K HA -0.036 4.285 4.320 0.002 0.000 0.205 57 K C 2.141 178.729 176.600 -0.020 0.000 1.050 57 K CA 1.612 57.730 56.287 -0.281 0.000 0.938 57 K CB -0.611 31.338 32.500 -0.918 0.000 0.718 57 K HN 0.276 nan 8.250 nan 0.000 0.442 58 T N 1.572 116.137 114.554 0.017 0.000 2.777 58 T HA -0.115 4.236 4.350 0.002 0.000 0.266 58 T C 1.918 176.680 174.700 0.104 0.000 1.040 58 T CA 1.331 63.497 62.100 0.109 0.000 1.141 58 T CB 0.013 68.951 68.868 0.117 0.000 0.868 58 T HN 0.296 nan 8.240 nan 0.000 0.444 59 K N 1.117 121.589 120.400 0.120 0.000 2.057 59 K HA -0.150 4.171 4.320 0.002 0.000 0.207 59 K C 2.149 178.809 176.600 0.101 0.000 1.049 59 K CA 1.491 57.866 56.287 0.147 0.000 0.931 59 K CB -0.057 32.506 32.500 0.104 0.000 0.714 59 K HN 0.388 nan 8.250 nan 0.000 0.440 60 E N -0.271 119.966 120.200 0.062 0.000 2.085 60 E HA -0.212 4.139 4.350 0.002 0.000 0.194 60 E C 1.821 178.460 176.600 0.065 0.000 0.994 60 E CA 1.450 57.876 56.400 0.043 0.000 0.801 60 E CB -0.222 29.493 29.700 0.025 0.000 0.743 60 E HN 0.328 nan 8.360 nan 0.000 0.453 61 F N 1.038 120.923 119.950 -0.109 0.000 2.084 61 F HA -0.172 4.356 4.527 0.001 0.000 0.296 61 F C 2.040 177.773 175.800 -0.111 0.000 1.111 61 F CA 1.958 59.807 58.000 -0.250 0.000 1.224 61 F CB -0.515 38.074 39.000 -0.685 0.000 0.991 61 F HN 0.024 nan 8.300 nan 0.000 0.471 62 H N -1.046 117.928 119.070 -0.161 0.000 2.387 62 H HA -0.160 4.397 4.556 0.002 0.000 0.299 62 H C 1.899 177.116 175.328 -0.184 0.000 1.099 62 H CA 1.503 57.418 56.048 -0.223 0.000 1.315 62 H CB 0.013 29.789 29.762 0.025 0.000 1.380 62 H HN 0.211 nan 8.280 nan 0.000 0.513 63 M N -0.144 119.471 119.600 0.024 0.000 2.514 63 M HA 0.005 4.486 4.480 0.002 0.000 0.258 63 M C 1.998 178.264 176.300 -0.057 0.000 1.119 63 M CA 0.684 55.982 55.300 -0.005 0.000 1.111 63 M CB -0.170 32.442 32.600 0.021 0.000 1.390 63 M HN 0.246 nan 8.290 nan 0.000 0.475 64 S N -0.888 114.759 115.700 -0.087 0.000 2.505 64 S HA 0.220 4.691 4.470 0.002 0.000 0.216 64 S C 0.789 175.330 174.600 -0.100 0.000 1.018 64 S CA -0.509 57.628 58.200 -0.106 0.000 0.911 64 S CB 0.094 63.201 63.200 -0.154 0.000 0.818 64 S HN 0.401 nan 8.310 nan 0.000 0.497 65 I N 3.965 124.452 120.570 -0.138 0.000 2.692 65 I HA 0.196 4.367 4.170 0.002 0.000 0.284 65 I C 0.286 176.278 176.117 -0.208 0.000 1.159 65 I CA 0.178 61.361 61.300 -0.196 0.000 1.423 65 I CB 1.099 38.737 38.000 -0.602 0.000 1.380 65 I HN 0.403 nan 8.210 nan 0.000 0.580 66 T N 3.811 118.266 114.554 -0.165 0.000 2.952 66 T HA 0.478 4.829 4.350 0.002 0.000 0.286 66 T C -1.938 172.646 174.700 -0.194 0.000 1.024 66 T CA -1.743 60.273 62.100 -0.140 0.000 1.029 66 T CB 1.442 70.269 68.868 -0.069 0.000 1.094 66 T HN 0.362 nan 8.240 nan 0.000 0.515 67 P HA -0.127 nan 4.420 nan 0.000 0.216 67 P C 1.422 178.649 177.300 -0.121 0.000 1.150 67 P CA 1.076 64.049 63.100 -0.212 0.000 0.843 67 P CB 0.123 31.764 31.700 -0.098 0.000 0.787 68 E N 0.325 120.536 120.200 0.018 0.000 2.038 68 E HA -0.247 4.104 4.350 0.002 0.000 0.195 68 E C 1.823 178.469 176.600 0.076 0.000 1.000 68 E CA 1.367 57.838 56.400 0.118 0.000 0.803 68 E CB -0.266 29.482 29.700 0.080 0.000 0.750 68 E HN 0.295 nan 8.360 nan 0.000 0.448 69 E N 0.279 120.467 120.200 -0.021 0.000 2.110 69 E HA -0.181 4.170 4.350 0.002 0.000 0.193 69 E C 2.155 178.681 176.600 -0.123 0.000 0.988 69 E CA 1.069 57.446 56.400 -0.039 0.000 0.804 69 E CB 0.020 29.677 29.700 -0.070 0.000 0.745 69 E HN 0.218 nan 8.360 nan 0.000 0.458 70 K N 0.172 120.373 120.400 -0.331 0.000 2.026 70 K HA -0.163 4.158 4.320 0.002 0.000 0.208 70 K C 1.881 178.368 176.600 -0.188 0.000 1.048 70 K CA 1.499 57.470 56.287 -0.527 0.000 0.929 70 K CB -0.238 31.769 32.500 -0.823 0.000 0.713 70 K HN 0.235 nan 8.250 nan 0.000 0.439 71 W N 1.892 123.161 121.300 -0.051 0.000 2.338 71 W HA -0.197 4.464 4.660 0.002 0.000 0.304 71 W C 1.771 178.349 176.519 0.099 0.000 1.212 71 W CA 0.410 57.764 57.345 0.014 0.000 1.264 71 W CB -0.180 29.275 29.460 -0.008 0.000 1.142 71 W HN 0.105 nan 8.180 nan 0.000 0.512 72 D N -0.177 120.424 120.400 0.333 0.000 2.219 72 D HA -0.081 4.560 4.640 0.002 0.000 0.205 72 D C 1.882 178.400 176.300 0.363 0.000 0.970 72 D CA 1.158 55.356 54.000 0.330 0.000 0.851 72 D CB -0.361 40.564 40.800 0.209 0.000 0.943 72 D HN 0.223 nan 8.370 nan 0.000 0.488 73 L N -0.035 121.363 121.223 0.292 0.000 2.640 73 L HA 0.304 4.645 4.340 0.002 0.000 0.230 73 L C 0.822 177.912 176.870 0.367 0.000 1.123 73 L CA -0.367 54.649 54.840 0.295 0.000 0.900 73 L CB 0.139 42.393 42.059 0.325 0.000 1.146 73 L HN -0.158 nan 8.230 nan 0.000 0.484 74 A N 1.688 124.763 122.820 0.426 0.000 2.511 74 A HA 0.291 4.612 4.320 0.002 0.000 0.242 74 A C 0.591 178.402 177.584 0.380 0.000 1.069 74 A CA -0.411 51.857 52.037 0.385 0.000 0.763 74 A CB -0.131 19.098 19.000 0.383 0.000 1.001 74 A HN 0.340 nan 8.150 nan 0.000 0.498 75 I N 0.339 121.031 120.570 0.203 0.000 3.246 75 I HA 0.147 4.318 4.170 0.002 0.000 0.280 75 I C 1.557 177.753 176.117 0.131 0.000 1.239 75 I CA -0.118 61.227 61.300 0.077 0.000 1.336 75 I CB 0.445 38.305 38.000 -0.233 0.000 1.383 75 I HN 0.905 nan 8.210 nan 0.000 0.617 76 R N 2.663 123.199 120.500 0.059 0.000 2.189 76 R HA -0.019 4.322 4.340 0.002 0.000 0.223 76 R C 1.724 178.005 176.300 -0.032 0.000 1.092 76 R CA 1.147 57.273 56.100 0.043 0.000 0.989 76 R CB -0.665 29.653 30.300 0.031 0.000 0.876 76 R HN 0.819 nan 8.270 nan 0.000 0.457 77 A N 0.682 123.426 122.820 -0.125 0.000 2.019 77 A HA -0.127 4.194 4.320 0.002 0.000 0.219 77 A C 1.062 178.404 177.584 -0.402 0.000 1.164 77 A CA 0.933 52.789 52.037 -0.303 0.000 0.644 77 A CB -0.442 18.273 19.000 -0.474 0.000 0.805 77 A HN 0.531 nan 8.150 nan 0.000 0.449 78 Y N -2.026 118.301 120.300 0.046 0.000 2.462 78 Y HA 0.271 4.823 4.550 0.002 0.000 0.253 78 Y C 0.690 176.714 175.900 0.206 0.000 1.095 78 Y CA 0.033 58.228 58.100 0.158 0.000 1.283 78 Y CB 0.555 39.119 38.460 0.174 0.000 1.138 78 Y HN 0.310 nan 8.280 nan 0.000 0.522 79 N N 0.378 119.198 118.700 0.199 0.000 2.581 79 N HA 0.134 4.875 4.740 0.002 0.000 0.279 79 N C -0.116 175.360 175.510 -0.057 0.000 1.124 79 N CA -0.151 52.916 53.050 0.029 0.000 0.833 79 N CB 1.060 39.495 38.487 -0.085 0.000 1.338 79 N HN 0.032 nan 8.380 nan 0.000 0.533 80 K N 1.221 121.584 120.400 -0.062 0.000 2.360 80 K HA -0.065 4.256 4.320 0.002 0.000 0.201 80 K C 0.635 177.213 176.600 -0.035 0.000 1.046 80 K CA 1.037 57.299 56.287 -0.043 0.000 0.945 80 K CB 0.384 32.856 32.500 -0.047 0.000 0.750 80 K HN 0.604 nan 8.250 nan 0.000 0.464 81 E N -0.157 119.985 120.200 -0.096 0.000 2.347 81 E HA -0.111 4.240 4.350 0.002 0.000 0.196 81 E C 0.120 176.821 176.600 0.169 0.000 1.008 81 E CA 0.658 57.045 56.400 -0.021 0.000 0.852 81 E CB 0.020 29.672 29.700 -0.079 0.000 0.783 81 E HN 0.511 nan 8.360 nan 0.000 0.505 82 H N 0.513 119.607 119.070 0.040 0.000 2.452 82 H HA 0.159 4.716 4.556 0.002 0.000 0.240 82 H C 0.857 176.200 175.328 0.024 0.000 1.498 82 H CA -0.689 55.385 56.048 0.043 0.000 1.142 82 H CB 0.495 30.298 29.762 0.068 0.000 1.599 82 H HN -0.015 nan 8.280 nan 0.000 0.527 83 Q N 0.459 120.333 119.800 0.123 0.000 2.291 83 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 83 Q C 0.892 176.918 176.000 0.044 0.000 0.976 83 Q CA 1.000 56.840 55.803 0.062 0.000 0.875 83 Q CB 0.188 28.949 28.738 0.038 0.000 0.927 83 Q HN 0.651 nan 8.270 nan 0.000 0.450 84 D N 0.410 120.837 120.400 0.045 0.000 2.347 84 D HA -0.046 4.595 4.640 0.002 0.000 0.215 84 D C 0.057 176.367 176.300 0.017 0.000 0.976 84 D CA 0.459 54.472 54.000 0.021 0.000 0.884 84 D CB 0.187 40.994 40.800 0.011 0.000 0.915 84 D HN 0.311 nan 8.370 nan 0.000 0.526 85 Q N 0.784 120.603 119.800 0.032 0.000 2.503 85 Q HA 0.217 4.558 4.340 0.002 0.000 0.227 85 Q C 0.750 176.754 176.000 0.006 0.000 1.109 85 Q CA -0.286 55.530 55.803 0.021 0.000 0.922 85 Q CB 1.725 30.487 28.738 0.040 0.000 1.249 85 Q HN -0.041 nan 8.270 nan 0.000 0.530 86 V N 1.727 121.639 119.914 -0.003 0.000 2.575 86 V HA -0.067 4.054 4.120 0.002 0.000 0.242 86 V C 1.774 177.862 176.094 -0.009 0.000 1.045 86 V CA 1.250 63.539 62.300 -0.017 0.000 1.065 86 V CB 0.022 31.839 31.823 -0.009 0.000 0.717 86 V HN 0.577 nan 8.190 nan 0.000 0.467 87 R N 0.233 120.749 120.500 0.026 0.000 2.102 87 R HA 0.424 4.765 4.340 0.002 0.000 0.208 87 R C 0.992 177.363 176.300 0.119 0.000 1.131 87 R CA 0.734 56.887 56.100 0.088 0.000 1.054 87 R CB -0.009 30.322 30.300 0.053 0.000 0.954 87 R HN 0.403 nan 8.270 nan 0.000 0.465 88 A N 0.982 123.821 122.820 0.033 0.000 2.331 88 A HA 0.618 4.939 4.320 0.002 0.000 0.283 88 A C 0.228 177.786 177.584 -0.043 0.000 1.142 88 A CA 0.377 52.389 52.037 -0.042 0.000 0.812 88 A CB 0.746 19.699 19.000 -0.079 0.000 1.074 88 A HN 0.474 nan 8.150 nan 0.000 0.497 89 G N -0.043 108.690 108.800 -0.112 0.000 2.293 89 G HA2 0.175 4.136 3.960 0.002 0.000 0.282 89 G HA3 0.175 4.136 3.960 0.002 0.000 0.282 89 G C -1.181 173.898 174.900 0.299 0.000 1.299 89 G CA -0.592 44.553 45.100 0.075 0.000 1.018 89 G HN 1.065 nan 8.290 nan 0.000 0.478 90 Y N 0.263 120.762 120.300 0.332 0.000 2.323 90 Y HA 0.675 5.226 4.550 0.001 0.000 0.331 90 Y C -0.489 175.548 175.900 0.229 0.000 1.092 90 Y CA -0.263 58.067 58.100 0.383 0.000 1.150 90 Y CB 1.215 39.828 38.460 0.254 0.000 1.200 90 Y HN 0.452 nan 8.280 nan 0.000 0.472 91 Y N 5.932 126.128 120.300 -0.173 0.000 2.402 91 Y HA 0.342 4.893 4.550 0.002 0.000 0.332 91 Y C -0.787 174.897 175.900 -0.360 0.000 0.960 91 Y CA -1.217 56.792 58.100 -0.152 0.000 1.228 91 Y CB 0.349 38.795 38.460 -0.022 0.000 1.120 91 Y HN 0.423 nan 8.280 nan 0.000 0.491 92 L N 2.456 123.235 121.223 -0.740 0.000 2.436 92 L HA 0.317 4.658 4.340 0.002 0.000 0.265 92 L C 0.806 177.486 176.870 -0.317 0.000 1.168 92 L CA 0.051 54.586 54.840 -0.508 0.000 0.815 92 L CB 0.688 42.259 42.059 -0.813 0.000 1.109 92 L HN 0.685 nan 8.230 nan 0.000 0.462 93 S N 2.149 117.757 115.700 -0.152 0.000 2.614 93 S HA 0.608 5.079 4.470 0.002 0.000 0.265 93 S C -0.196 174.361 174.600 -0.073 0.000 1.303 93 S CA -0.614 57.537 58.200 -0.081 0.000 1.000 93 S CB 0.543 63.697 63.200 -0.077 0.000 0.935 93 S HN 0.396 nan 8.310 nan 0.000 0.551 94 I N 1.812 122.372 120.570 -0.017 0.000 2.495 94 I HA 0.326 4.497 4.170 0.002 0.000 0.277 94 I C -2.667 173.437 176.117 -0.022 0.000 1.045 94 I CA -2.390 58.913 61.300 0.006 0.000 1.135 94 I CB 1.522 39.559 38.000 0.062 0.000 1.241 94 I HN 0.400 nan 8.210 nan 0.000 0.469 95 P HA 0.053 nan 4.420 nan 0.000 0.264 95 P C 1.037 178.309 177.300 -0.046 0.000 1.183 95 P CA 0.852 63.917 63.100 -0.057 0.000 0.763 95 P CB 0.691 32.360 31.700 -0.051 0.000 0.807 96 G N 2.100 110.858 108.800 -0.069 0.000 2.205 96 G HA2 -0.266 3.695 3.960 0.002 0.000 0.261 96 G HA3 -0.266 3.695 3.960 0.002 0.000 0.261 96 G C 0.967 175.839 174.900 -0.047 0.000 0.980 96 G CA 0.428 45.495 45.100 -0.055 0.000 0.632 96 G HN 0.530 nan 8.290 nan 0.000 0.533 97 K N -0.928 119.446 120.400 -0.043 0.000 2.735 97 K HA 0.217 4.538 4.320 0.002 0.000 0.197 97 K C 0.619 177.205 176.600 -0.024 0.000 1.468 97 K CA 0.551 56.822 56.287 -0.026 0.000 1.109 97 K CB 0.777 33.274 32.500 -0.005 0.000 1.732 97 K HN 0.319 nan 8.250 nan 0.000 0.541 98 K N 0.953 121.342 120.400 -0.018 0.000 2.545 98 K HA 0.485 4.806 4.320 0.002 0.000 0.252 98 K C -0.060 176.531 176.600 -0.015 0.000 0.948 98 K CA -0.034 56.254 56.287 0.001 0.000 0.827 98 K CB 1.812 34.338 32.500 0.043 0.000 1.128 98 K HN 0.014 nan 8.250 nan 0.000 0.429 99 A N 4.154 126.974 122.820 -0.000 0.000 1.911 99 A HA 0.059 4.380 4.320 0.002 0.000 0.212 99 A C 0.670 178.240 177.584 -0.023 0.000 1.189 99 A CA 0.389 52.400 52.037 -0.043 0.000 0.639 99 A CB 0.031 19.020 19.000 -0.019 0.000 0.839 99 A HN 0.461 nan 8.150 nan 0.000 0.449 100 V N 1.597 121.512 119.914 0.002 0.000 2.843 100 V HA 0.329 4.450 4.120 0.002 0.000 0.305 100 V C -0.167 175.870 176.094 -0.094 0.000 1.065 100 V CA 0.264 62.488 62.300 -0.126 0.000 1.116 100 V CB 0.877 32.608 31.823 -0.154 0.000 0.968 100 V HN 0.723 nan 8.190 nan 0.000 0.487 101 E N 4.421 124.522 120.200 -0.164 0.000 2.390 101 E HA 0.774 5.125 4.350 0.002 0.000 0.277 101 E C -1.355 175.112 176.600 -0.221 0.000 0.939 101 E CA -0.782 55.536 56.400 -0.136 0.000 0.769 101 E CB 2.247 31.927 29.700 -0.033 0.000 1.251 101 E HN 0.759 nan 8.360 nan 0.000 0.450 102 S N 0.906 116.416 115.700 -0.316 0.000 2.588 102 S HA 0.691 5.162 4.470 0.002 0.000 0.269 102 S C -1.525 172.876 174.600 -0.332 0.000 1.157 102 S CA -0.984 57.076 58.200 -0.234 0.000 0.824 102 S CB 1.347 64.390 63.200 -0.262 0.000 1.126 102 S HN 0.585 nan 8.310 nan 0.000 0.464 103 F N 1.234 121.105 119.950 -0.131 0.000 2.518 103 F HA 0.712 5.240 4.527 0.002 0.000 0.323 103 F C -0.563 175.311 175.800 0.124 0.000 1.129 103 F CA -0.832 57.192 58.000 0.041 0.000 0.920 103 F CB 1.461 40.667 39.000 0.343 0.000 1.160 103 F HN 1.053 nan 8.300 nan 0.000 0.440 104 C N 7.976 127.018 119.300 -0.430 0.000 2.382 104 C HA 0.853 5.314 4.460 0.002 0.000 0.327 104 C C -1.211 173.467 174.990 -0.520 0.000 1.250 104 C CA -0.379 58.436 59.018 -0.338 0.000 1.707 104 C CB -0.190 27.477 27.740 -0.122 0.000 2.272 104 C HN 0.845 nan 8.230 nan 0.000 0.506 105 Y N 4.002 124.061 120.300 -0.402 0.000 2.581 105 Y HA 0.838 5.389 4.550 0.001 0.000 0.345 105 Y C -1.109 174.759 175.900 -0.054 0.000 1.036 105 Y CA -1.459 56.436 58.100 -0.342 0.000 1.042 105 Y CB 0.514 38.703 38.460 -0.451 0.000 1.289 105 Y HN 0.599 nan 8.280 nan 0.000 0.471 106 L N 1.045 122.292 121.223 0.038 0.000 2.391 106 L HA 0.435 4.776 4.340 0.002 0.000 0.266 106 L C 0.021 176.685 176.870 -0.343 0.000 1.035 106 L CA -1.587 53.248 54.840 -0.008 0.000 0.877 106 L CB 0.751 42.856 42.059 0.077 0.000 1.504 106 L HN 0.733 nan 8.230 nan 0.000 0.503 107 N N 1.418 119.728 118.700 -0.650 0.000 2.315 107 N HA -0.057 4.684 4.740 0.002 0.000 0.270 107 N C -1.950 173.101 175.510 -0.764 0.000 1.329 107 N CA -0.670 51.701 53.050 -1.132 0.000 0.860 107 N CB 0.988 38.618 38.487 -1.428 0.000 1.095 107 N HN 0.245 nan 8.380 nan 0.000 0.487 108 P HA -0.061 nan 4.420 nan 0.000 0.221 108 P C 0.471 177.779 177.300 0.013 0.000 1.145 108 P CA 0.915 63.920 63.100 -0.157 0.000 0.795 108 P CB 0.274 31.929 31.700 -0.074 0.000 0.775 109 N N -1.313 117.394 118.700 0.011 0.000 2.550 109 N HA -0.030 4.711 4.740 0.002 0.000 0.186 109 N C -0.022 175.665 175.510 0.294 0.000 1.110 109 N CA 0.530 53.671 53.050 0.153 0.000 0.912 109 N CB -0.354 38.251 38.487 0.196 0.000 0.968 109 N HN 0.122 nan 8.380 nan 0.000 0.448 110 F N 2.055 122.024 119.950 0.031 0.000 2.619 110 F HA 0.131 4.660 4.527 0.003 0.000 0.350 110 F C 1.314 177.142 175.800 0.047 0.000 1.259 110 F CA -0.995 56.967 58.000 -0.063 0.000 1.204 110 F CB -1.278 37.657 39.000 -0.109 0.000 1.556 110 F HN -0.211 nan 8.300 nan 0.000 0.650 111 T N -0.728 114.001 114.554 0.291 0.000 2.897 111 T HA 0.363 4.714 4.350 0.002 0.000 0.278 111 T C -1.753 173.047 174.700 0.168 0.000 0.981 111 T CA -2.098 60.123 62.100 0.201 0.000 0.973 111 T CB 1.761 70.732 68.868 0.172 0.000 1.092 111 T HN -0.006 nan 8.240 nan 0.000 0.543 112 P HA -0.083 nan 4.420 nan 0.000 0.219 112 P C 0.892 178.240 177.300 0.079 0.000 1.146 112 P CA 1.100 64.250 63.100 0.084 0.000 0.808 112 P CB -0.095 31.645 31.700 0.067 0.000 0.779 113 D N -3.465 116.989 120.400 0.090 0.000 2.339 113 D HA -0.095 4.546 4.640 0.002 0.000 0.217 113 D C 0.655 177.003 176.300 0.079 0.000 1.050 113 D CA 0.007 54.046 54.000 0.064 0.000 0.856 113 D CB -1.271 39.554 40.800 0.042 0.000 0.922 113 D HN 0.209 nan 8.370 nan 0.000 0.518 114 H N 1.431 120.522 119.070 0.035 0.000 2.848 114 H HA 0.067 4.624 4.556 0.001 0.000 0.341 114 H C -1.607 173.702 175.328 -0.032 0.000 1.060 114 H CA -1.067 55.003 56.048 0.036 0.000 1.444 114 H CB 1.657 31.481 29.762 0.103 0.000 1.446 114 H HN -0.171 nan 8.280 nan 0.000 0.583 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 1.395 178.686 177.300 -0.015 0.000 1.148 115 P CA 1.124 64.190 63.100 -0.056 0.000 0.822 115 P CB 0.369 31.994 31.700 -0.125 0.000 0.784 116 R N -1.054 119.508 120.500 0.104 0.000 2.153 116 R HA 0.058 4.399 4.340 0.002 0.000 0.218 116 R C 2.043 178.136 176.300 -0.346 0.000 1.072 116 R CA 0.798 56.702 56.100 -0.328 0.000 0.990 116 R CB -1.059 28.713 30.300 -0.879 0.000 0.889 116 R HN 0.269 nan 8.270 nan 0.000 0.452 117 I N 1.162 121.634 120.570 -0.163 0.000 2.333 117 I HA -0.175 3.996 4.170 0.002 0.000 0.246 117 I C 2.298 178.371 176.117 -0.072 0.000 1.106 117 I CA 1.020 62.246 61.300 -0.124 0.000 1.411 117 I CB -0.894 37.086 38.000 -0.033 0.000 1.082 117 I HN 0.102 nan 8.210 nan 0.000 0.420 118 Q N 0.797 120.575 119.800 -0.036 0.000 2.112 118 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 118 Q C 2.237 178.201 176.000 -0.059 0.000 0.987 118 Q CA 1.964 57.746 55.803 -0.034 0.000 0.858 118 Q CB -0.390 28.334 28.738 -0.022 0.000 0.905 118 Q HN 0.531 nan 8.270 nan 0.000 0.420 119 A N 0.579 123.343 122.820 -0.093 0.000 2.206 119 A HA -0.057 4.264 4.320 0.002 0.000 0.211 119 A C 0.424 177.939 177.584 -0.115 0.000 1.158 119 A CA 0.263 52.237 52.037 -0.104 0.000 0.761 119 A CB 0.065 18.986 19.000 -0.133 0.000 0.801 119 A HN 0.247 nan 8.150 nan 0.000 0.473 120 K N 0.538 120.863 120.400 -0.125 0.000 3.096 120 K HA -0.124 4.197 4.320 0.002 0.000 0.266 120 K C -0.475 176.039 176.600 -0.145 0.000 1.043 120 K CA 1.102 57.322 56.287 -0.112 0.000 0.758 120 K CB -2.940 29.521 32.500 -0.065 0.000 1.260 120 K HN 0.508 nan 8.250 nan 0.000 0.481 121 T N 2.521 116.920 114.554 -0.257 0.000 2.888 121 T HA 0.202 4.553 4.350 0.002 0.000 0.301 121 T C -2.071 172.532 174.700 -0.161 0.000 1.001 121 T CA -0.835 61.061 62.100 -0.340 0.000 1.147 121 T CB 0.762 69.199 68.868 -0.719 0.000 0.931 121 T HN 0.034 nan 8.240 nan 0.000 0.541 122 P HA 0.016 nan 4.420 nan 0.000 0.266 122 P C 0.971 178.327 177.300 0.094 0.000 1.186 122 P CA 0.766 63.884 63.100 0.031 0.000 0.767 122 P CB 0.197 31.960 31.700 0.105 0.000 0.820 123 T N -1.711 112.867 114.554 0.040 0.000 6.412 123 T HA -0.255 4.096 4.350 0.002 0.000 0.279 123 T C 0.036 174.626 174.700 -0.182 0.000 2.177 123 T CA 1.018 63.098 62.100 -0.034 0.000 3.599 123 T CB -2.922 65.947 68.868 0.002 0.000 1.259 123 T HN 0.608 nan 8.240 nan 0.000 1.146 124 H N 1.870 120.831 119.070 -0.182 0.000 2.459 124 H HA 0.845 5.402 4.556 0.002 0.000 0.332 124 H C 0.212 175.409 175.328 -0.218 0.000 1.094 124 H CA -0.385 55.438 56.048 -0.375 0.000 1.224 124 H CB 1.193 30.509 29.762 -0.744 0.000 1.449 124 H HN 0.609 nan 8.280 nan 0.000 0.484 125 E N 1.267 121.476 120.200 0.016 0.000 2.390 125 E HA 0.368 4.719 4.350 0.002 0.000 0.277 125 E C -1.042 175.633 176.600 0.126 0.000 0.939 125 E CA -1.047 55.382 56.400 0.048 0.000 0.769 125 E CB 2.853 32.579 29.700 0.042 0.000 1.251 125 E HN 0.191 nan 8.360 nan 0.000 0.450 126 V N 2.758 122.725 119.914 0.088 0.000 2.461 126 V HA 0.116 4.237 4.120 0.002 0.000 0.275 126 V C 0.211 176.343 176.094 0.063 0.000 1.047 126 V CA -0.812 61.558 62.300 0.116 0.000 0.955 126 V CB 0.650 32.532 31.823 0.099 0.000 0.988 126 V HN 0.568 nan 8.190 nan 0.000 0.471 127 N N 2.724 121.460 118.700 0.060 0.000 2.395 127 N HA 0.145 4.886 4.740 0.002 0.000 0.246 127 N C -0.211 175.196 175.510 -0.171 0.000 1.246 127 N CA 0.016 52.995 53.050 -0.119 0.000 0.879 127 N CB 1.233 39.641 38.487 -0.131 0.000 1.098 127 N HN 0.647 nan 8.380 nan 0.000 0.444 128 V N -1.160 118.556 119.914 -0.329 0.000 2.581 128 V HA 0.769 4.890 4.120 0.002 0.000 0.303 128 V C -0.933 174.977 176.094 -0.308 0.000 1.041 128 V CA -0.907 61.290 62.300 -0.171 0.000 0.907 128 V CB 1.121 32.929 31.823 -0.024 0.000 0.994 128 V HN 0.580 nan 8.190 nan 0.000 0.442 129 W N 2.665 124.103 121.300 0.230 0.000 3.032 129 W HA 0.724 5.386 4.660 0.003 0.000 0.335 129 W C -2.261 174.344 176.519 0.144 0.000 1.154 129 W CA -1.666 55.806 57.345 0.213 0.000 1.204 129 W CB 1.719 31.257 29.460 0.131 0.000 1.416 129 W HN 0.523 nan 8.180 nan 0.000 0.521 130 P HA 0.041 nan 4.420 nan 0.000 0.273 130 P C -0.351 177.095 177.300 0.244 0.000 1.250 130 P CA -0.053 63.161 63.100 0.191 0.000 0.793 130 P CB 0.789 32.449 31.700 -0.067 0.000 1.011 131 D N 0.725 121.255 120.400 0.216 0.000 2.458 131 D HA -0.041 4.600 4.640 0.002 0.000 0.243 131 D C 1.250 177.672 176.300 0.204 0.000 1.146 131 D CA 0.261 54.374 54.000 0.187 0.000 0.877 131 D CB 0.549 41.439 40.800 0.150 0.000 1.176 131 D HN 0.450 nan 8.370 nan 0.000 0.461 132 E N 1.436 121.725 120.200 0.150 0.000 2.118 132 E HA -0.203 4.148 4.350 0.002 0.000 0.195 132 E C 1.653 178.316 176.600 0.105 0.000 0.992 132 E CA 1.998 58.473 56.400 0.125 0.000 0.804 132 E CB -0.090 29.652 29.700 0.070 0.000 0.741 132 E HN 0.572 nan 8.360 nan 0.000 0.458 133 T N -1.663 112.939 114.554 0.080 0.000 2.867 133 T HA -0.088 4.263 4.350 0.002 0.000 0.268 133 T C 1.706 176.419 174.700 0.021 0.000 1.057 133 T CA 1.231 63.358 62.100 0.045 0.000 1.136 133 T CB -0.207 68.681 68.868 0.034 0.000 0.874 133 T HN 0.130 nan 8.240 nan 0.000 0.466 134 K N 0.186 120.610 120.400 0.041 0.000 2.228 134 K HA 0.038 4.359 4.320 0.002 0.000 0.202 134 K C 0.199 176.621 176.600 -0.297 0.000 1.051 134 K CA 0.815 57.058 56.287 -0.073 0.000 0.960 134 K CB 0.056 32.571 32.500 0.024 0.000 0.743 134 K HN 0.545 nan 8.250 nan 0.000 0.458 135 H N 0.049 119.150 119.070 0.051 0.000 2.511 135 H HA 0.182 4.739 4.556 0.001 0.000 0.228 135 H C -2.658 172.735 175.328 0.108 0.000 1.424 135 H CA -1.975 54.118 56.048 0.075 0.000 1.321 135 H CB 0.462 30.282 29.762 0.096 0.000 1.720 135 H HN 0.005 nan 8.280 nan 0.000 0.512 136 P HA 0.061 nan 4.420 nan 0.000 0.264 136 P C 1.233 178.599 177.300 0.111 0.000 1.193 136 P CA 1.155 64.309 63.100 0.090 0.000 0.763 136 P CB 1.017 32.740 31.700 0.039 0.000 0.810 137 G N 2.954 111.808 108.800 0.090 0.000 2.205 137 G HA2 -0.386 3.575 3.960 0.002 0.000 0.261 137 G HA3 -0.386 3.575 3.960 0.002 0.000 0.261 137 G C 0.603 175.567 174.900 0.107 0.000 0.980 137 G CA 0.284 45.428 45.100 0.074 0.000 0.632 137 G HN 0.494 nan 8.290 nan 0.000 0.533 138 F N 1.251 121.208 119.950 0.012 0.000 2.113 138 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 138 F C 2.613 178.334 175.800 -0.131 0.000 1.103 138 F CA 2.594 60.594 58.000 -0.000 0.000 1.248 138 F CB -0.332 38.679 39.000 0.019 0.000 0.999 138 F HN 0.352 nan 8.300 nan 0.000 0.475 139 Q N 0.163 119.706 119.800 -0.429 0.000 2.050 139 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 139 Q C 1.826 177.333 176.000 -0.821 0.000 0.980 139 Q CA 2.167 57.336 55.803 -1.057 0.000 0.840 139 Q CB -0.308 27.805 28.738 -1.043 0.000 0.898 139 Q HN 0.394 nan 8.270 nan 0.000 0.424 140 D N -0.138 120.008 120.400 -0.424 0.000 2.117 140 D HA -0.159 4.482 4.640 0.002 0.000 0.197 140 D C 1.603 177.778 176.300 -0.209 0.000 0.987 140 D CA 0.890 54.729 54.000 -0.268 0.000 0.829 140 D CB -0.375 40.348 40.800 -0.127 0.000 0.961 140 D HN 0.282 nan 8.370 nan 0.000 0.460 141 F N 1.822 121.617 119.950 -0.258 0.000 2.102 141 F HA -0.154 4.374 4.527 0.001 0.000 0.298 141 F C 2.229 177.915 175.800 -0.191 0.000 1.105 141 F CA 1.633 59.529 58.000 -0.173 0.000 1.239 141 F CB -0.217 38.708 39.000 -0.125 0.000 0.991 141 F HN -0.067 nan 8.300 nan 0.000 0.474 142 A N -0.066 122.473 122.820 -0.469 0.000 1.930 142 A HA -0.152 4.169 4.320 0.002 0.000 0.217 142 A C 2.121 179.551 177.584 -0.257 0.000 1.175 142 A CA 1.715 53.488 52.037 -0.440 0.000 0.627 142 A CB -0.793 17.705 19.000 -0.836 0.000 0.815 142 A HN 0.559 nan 8.150 nan 0.000 0.443 143 E N -0.965 119.004 120.200 -0.385 0.000 2.047 143 E HA -0.235 4.116 4.350 0.002 0.000 0.191 143 E C 2.238 178.754 176.600 -0.139 0.000 0.987 143 E CA 1.300 57.566 56.400 -0.224 0.000 0.799 143 E CB -0.149 29.406 29.700 -0.242 0.000 0.752 143 E HN 0.654 nan 8.360 nan 0.000 0.449 144 Q N 0.359 120.076 119.800 -0.138 0.000 2.135 144 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 144 Q C 1.858 177.778 176.000 -0.134 0.000 0.981 144 Q CA 1.519 57.287 55.803 -0.059 0.000 0.856 144 Q CB -0.455 28.218 28.738 -0.107 0.000 0.902 144 Q HN 0.387 nan 8.270 nan 0.000 0.425 145 Y N -0.428 119.621 120.300 -0.418 0.000 2.181 145 Y HA -0.284 4.266 4.550 0.001 0.000 0.288 145 Y C 1.958 177.719 175.900 -0.231 0.000 1.146 145 Y CA 1.919 59.799 58.100 -0.366 0.000 1.164 145 Y CB -0.843 37.354 38.460 -0.437 0.000 0.982 145 Y HN 0.313 nan 8.280 nan 0.000 0.515 146 Y N -0.771 119.258 120.300 -0.451 0.000 2.102 146 Y HA -0.357 4.194 4.550 0.001 0.000 0.280 146 Y C 1.915 177.374 175.900 -0.734 0.000 1.178 146 Y CA 2.350 60.045 58.100 -0.675 0.000 1.146 146 Y CB -0.865 37.220 38.460 -0.626 0.000 0.968 146 Y HN 0.238 nan 8.280 nan 0.000 0.504 147 W N 0.026 121.310 121.300 -0.027 0.000 2.436 147 W HA -0.110 4.550 4.660 -0.000 0.000 0.284 147 W C 2.071 178.523 176.519 -0.111 0.000 1.225 147 W CA 0.477 57.787 57.345 -0.059 0.000 1.271 147 W CB -0.213 29.203 29.460 -0.073 0.000 1.114 147 W HN 0.015 nan 8.180 nan 0.000 0.559 148 D N -0.005 120.361 120.400 -0.056 0.000 2.097 148 D HA -0.177 4.464 4.640 0.002 0.000 0.195 148 D C 2.244 178.387 176.300 -0.262 0.000 0.989 148 D CA 1.311 55.247 54.000 -0.107 0.000 0.827 148 D CB -0.858 39.878 40.800 -0.106 0.000 0.966 148 D HN 0.020 nan 8.370 nan 0.000 0.456 149 V N 0.161 119.657 119.914 -0.696 0.000 2.719 149 V HA -0.127 3.994 4.120 0.002 0.000 0.252 149 V C 1.896 177.571 176.094 -0.699 0.000 1.065 149 V CA 0.811 62.578 62.300 -0.887 0.000 1.086 149 V CB -0.410 30.580 31.823 -1.388 0.000 0.700 149 V HN 0.048 nan 8.190 nan 0.000 0.467 150 F N 1.780 121.328 119.950 -0.670 0.000 2.134 150 F HA 0.001 4.529 4.527 0.001 0.000 0.299 150 F C 2.104 177.995 175.800 0.151 0.000 1.097 150 F CA 2.008 59.955 58.000 -0.089 0.000 1.264 150 F CB -0.821 38.197 39.000 0.031 0.000 1.001 150 F HN 0.202 nan 8.300 nan 0.000 0.479 151 G N 0.448 109.442 108.800 0.323 0.000 2.402 151 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 151 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 151 G C 1.577 176.615 174.900 0.230 0.000 1.162 151 G CA 0.881 46.171 45.100 0.316 0.000 0.777 151 G HN 0.433 nan 8.290 nan 0.000 0.539 152 L N 1.311 122.627 121.223 0.156 0.000 2.012 152 L HA -0.039 4.302 4.340 0.002 0.000 0.210 152 L C 2.810 179.656 176.870 -0.040 0.000 1.073 152 L CA 2.564 57.483 54.840 0.131 0.000 0.748 152 L CB -0.769 41.269 42.059 -0.035 0.000 0.891 152 L HN 0.165 nan 8.230 nan 0.000 0.431 153 S N -0.823 114.830 115.700 -0.077 0.000 2.383 153 S HA -0.139 4.332 4.470 0.002 0.000 0.227 153 S C 1.956 176.461 174.600 -0.158 0.000 1.026 153 S CA 1.275 59.401 58.200 -0.123 0.000 0.981 153 S CB -0.329 62.829 63.200 -0.071 0.000 0.818 153 S HN 0.588 nan 8.310 nan 0.000 0.472 154 S N 1.900 117.565 115.700 -0.058 0.000 2.370 154 S HA -0.087 4.384 4.470 0.002 0.000 0.226 154 S C 2.292 176.865 174.600 -0.045 0.000 1.033 154 S CA 1.055 59.258 58.200 0.006 0.000 1.011 154 S CB -0.557 62.691 63.200 0.079 0.000 0.852 154 S HN 0.619 nan 8.310 nan 0.000 0.457 155 A N 1.524 124.248 122.820 -0.161 0.000 1.877 155 A HA -0.026 4.295 4.320 0.002 0.000 0.216 155 A C 2.140 179.621 177.584 -0.171 0.000 1.186 155 A CA 1.233 53.069 52.037 -0.336 0.000 0.620 155 A CB -0.800 17.603 19.000 -0.996 0.000 0.822 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 L N -0.651 120.519 121.223 -0.089 0.000 2.083 156 L HA -0.181 4.160 4.340 0.002 0.000 0.209 156 L C 2.513 179.501 176.870 0.197 0.000 1.083 156 L CA 1.019 55.900 54.840 0.068 0.000 0.752 156 L CB -0.536 41.602 42.059 0.131 0.000 0.899 156 L HN 0.373 nan 8.230 nan 0.000 0.433 157 L N -0.425 120.870 121.223 0.119 0.000 2.131 157 L HA -0.213 4.128 4.340 0.002 0.000 0.210 157 L C 2.575 179.640 176.870 0.326 0.000 1.092 157 L CA 1.236 56.202 54.840 0.210 0.000 0.759 157 L CB -0.412 41.684 42.059 0.063 0.000 0.903 157 L HN 0.246 nan 8.230 nan 0.000 0.435 158 K N -0.059 120.446 120.400 0.175 0.000 2.057 158 K HA -0.103 4.218 4.320 0.002 0.000 0.207 158 K C 2.166 178.850 176.600 0.140 0.000 1.049 158 K CA 1.272 57.645 56.287 0.145 0.000 0.931 158 K CB -0.453 32.076 32.500 0.049 0.000 0.714 158 K HN 0.370 nan 8.250 nan 0.000 0.440 159 G N 0.217 109.069 108.800 0.086 0.000 2.418 159 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 159 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 159 G C 1.185 176.123 174.900 0.063 0.000 1.158 159 G CA 0.734 45.841 45.100 0.011 0.000 0.771 159 G HN 0.211 nan 8.290 nan 0.000 0.545 160 Y N 1.276 121.693 120.300 0.194 0.000 2.181 160 Y HA 0.041 4.592 4.550 0.001 0.000 0.288 160 Y C 3.139 179.320 175.900 0.468 0.000 1.146 160 Y CA 0.916 59.215 58.100 0.331 0.000 1.164 160 Y CB -0.324 38.294 38.460 0.264 0.000 0.982 160 Y HN 0.266 nan 8.280 nan 0.000 0.515 161 A N 0.112 123.305 122.820 0.621 0.000 1.858 161 A HA -0.179 4.142 4.320 0.002 0.000 0.216 161 A C 2.241 179.894 177.584 0.115 0.000 1.190 161 A CA 1.749 53.978 52.037 0.319 0.000 0.617 161 A CB -1.145 17.994 19.000 0.231 0.000 0.827 161 A HN 0.462 nan 8.150 nan 0.000 0.443 162 L N -0.782 120.510 121.223 0.114 0.000 2.083 162 L HA -0.208 4.133 4.340 0.002 0.000 0.209 162 L C 3.077 179.983 176.870 0.059 0.000 1.083 162 L CA 1.033 55.900 54.840 0.045 0.000 0.752 162 L CB -0.579 41.498 42.059 0.030 0.000 0.899 162 L HN 0.453 nan 8.230 nan 0.000 0.433 163 A N -0.077 122.818 122.820 0.125 0.000 1.972 163 A HA -0.138 4.183 4.320 0.002 0.000 0.219 163 A C 2.088 179.801 177.584 0.215 0.000 1.169 163 A CA 1.394 53.536 52.037 0.176 0.000 0.635 163 A CB -0.555 18.591 19.000 0.244 0.000 0.810 163 A HN 0.419 nan 8.150 nan 0.000 0.446 164 L N -1.298 120.033 121.223 0.180 0.000 2.592 164 L HA 0.246 4.587 4.340 0.002 0.000 0.227 164 L C 1.502 178.315 176.870 -0.096 0.000 1.127 164 L CA 0.502 55.380 54.840 0.065 0.000 0.884 164 L CB 0.034 42.163 42.059 0.118 0.000 1.065 164 L HN 0.568 nan 8.230 nan 0.000 0.457 165 G N -0.380 108.364 108.800 -0.094 0.000 2.132 165 G HA2 -0.207 3.754 3.960 0.002 0.000 0.234 165 G HA3 -0.207 3.754 3.960 0.002 0.000 0.234 165 G C 0.196 174.950 174.900 -0.243 0.000 0.989 165 G CA -0.155 44.856 45.100 -0.148 0.000 0.676 165 G HN 0.154 nan 8.290 nan 0.000 0.522 166 K N 0.558 120.773 120.400 -0.308 0.000 2.211 166 K HA 0.567 4.888 4.320 0.002 0.000 0.237 166 K C 0.671 177.160 176.600 -0.185 0.000 1.002 166 K CA -0.542 55.500 56.287 -0.408 0.000 0.885 166 K CB 1.082 33.056 32.500 -0.878 0.000 1.136 166 K HN 0.562 nan 8.250 nan 0.000 0.448 167 E N -0.010 120.119 120.200 -0.118 0.000 2.404 167 E HA -0.044 4.307 4.350 0.002 0.000 0.261 167 E C 0.699 177.310 176.600 0.018 0.000 1.074 167 E CA 0.161 56.543 56.400 -0.030 0.000 0.917 167 E CB 0.405 30.101 29.700 -0.007 0.000 0.965 167 E HN 0.595 nan 8.360 nan 0.000 0.433 168 E N 2.048 122.268 120.200 0.033 0.000 2.268 168 E HA -0.213 4.138 4.350 0.002 0.000 0.195 168 E C 0.398 177.059 176.600 0.101 0.000 0.995 168 E CA 0.860 57.300 56.400 0.067 0.000 0.836 168 E CB -0.210 29.520 29.700 0.050 0.000 0.763 168 E HN 0.465 nan 8.360 nan 0.000 0.491 169 N N 0.086 118.833 118.700 0.078 0.000 2.314 169 N HA 0.011 4.752 4.740 0.002 0.000 0.200 169 N C 0.602 176.147 175.510 0.059 0.000 1.135 169 N CA 0.015 53.109 53.050 0.073 0.000 0.835 169 N CB -0.124 38.381 38.487 0.031 0.000 0.989 169 N HN 0.222 nan 8.380 nan 0.000 0.478 170 F N 0.711 120.593 119.950 -0.113 0.000 2.126 170 F HA -0.167 4.360 4.527 0.001 0.000 0.299 170 F C 1.333 177.010 175.800 -0.205 0.000 1.096 170 F CA 1.616 59.466 58.000 -0.250 0.000 1.255 170 F CB -0.015 38.708 39.000 -0.462 0.000 0.997 170 F HN -0.109 nan 8.300 nan 0.000 0.479 171 F N -0.188 119.893 119.950 0.218 0.000 2.317 171 F HA 0.239 4.767 4.527 0.002 0.000 0.290 171 F C 2.501 178.368 175.800 0.113 0.000 1.075 171 F CA 0.752 58.845 58.000 0.155 0.000 1.380 171 F CB -1.536 37.573 39.000 0.181 0.000 1.093 171 F HN -0.033 nan 8.300 nan 0.000 0.524 172 A N 1.264 124.255 122.820 0.285 0.000 2.019 172 A HA -0.202 4.119 4.320 0.002 0.000 0.219 172 A C 2.293 179.980 177.584 0.171 0.000 1.164 172 A CA 1.659 53.838 52.037 0.236 0.000 0.644 172 A CB -0.911 18.202 19.000 0.189 0.000 0.805 172 A HN 0.481 nan 8.150 nan 0.000 0.449 173 R N -1.330 119.178 120.500 0.014 0.000 2.193 173 R HA -0.119 4.222 4.340 0.002 0.000 0.229 173 R C 0.827 177.034 176.300 -0.156 0.000 1.110 173 R CA 1.589 57.617 56.100 -0.119 0.000 0.988 173 R CB -0.606 29.536 30.300 -0.264 0.000 0.871 173 R HN 0.605 nan 8.270 nan 0.000 0.458 174 H N -0.720 118.431 119.070 0.134 0.000 2.529 174 H HA 0.123 4.680 4.556 0.002 0.000 0.277 174 H C -0.748 174.718 175.328 0.230 0.000 1.004 174 H CA -0.119 56.015 56.048 0.143 0.000 1.167 174 H CB 0.214 30.037 29.762 0.102 0.000 1.445 174 H HN 0.100 nan 8.280 nan 0.000 0.554 175 F N 2.236 122.283 119.950 0.162 0.000 2.443 175 F HA 0.366 4.894 4.527 0.001 0.000 0.369 175 F C -0.706 175.294 175.800 0.333 0.000 1.090 175 F CA -0.934 57.160 58.000 0.156 0.000 1.129 175 F CB 0.400 39.401 39.000 0.001 0.000 1.367 175 F HN -0.286 nan 8.300 nan 0.000 0.465 176 K N 6.496 127.001 120.400 0.175 0.000 2.422 176 K HA 0.405 4.726 4.320 0.002 0.000 0.251 176 K C -2.207 174.455 176.600 0.103 0.000 0.933 176 K CA -1.878 54.523 56.287 0.191 0.000 0.798 176 K CB 2.272 34.866 32.500 0.157 0.000 1.238 176 K HN 0.115 nan 8.250 nan 0.000 0.428 177 P HA -0.170 nan 4.420 nan 0.000 0.218 177 P C 0.121 177.440 177.300 0.033 0.000 1.148 177 P CA 1.231 64.201 63.100 -0.217 0.000 0.822 177 P CB 0.295 31.646 31.700 -0.582 0.000 0.784 178 D N -1.035 119.406 120.400 0.068 0.000 2.277 178 D HA -0.091 4.550 4.640 0.002 0.000 0.208 178 D C 0.797 177.333 176.300 0.393 0.000 0.962 178 D CA 1.231 55.343 54.000 0.186 0.000 0.865 178 D CB -0.225 40.650 40.800 0.126 0.000 0.939 178 D HN 0.383 nan 8.370 nan 0.000 0.510 179 D N -2.200 118.407 120.400 0.345 0.000 2.516 179 D HA -0.017 4.624 4.640 0.002 0.000 0.241 179 D C 0.335 176.900 176.300 0.441 0.000 1.246 179 D CA -0.250 54.049 54.000 0.498 0.000 0.808 179 D CB -0.572 40.491 40.800 0.438 0.000 1.147 179 D HN -0.207 nan 8.370 nan 0.000 0.527 180 T N 0.756 115.478 114.554 0.280 0.000 2.934 180 T HA 0.100 4.451 4.350 0.002 0.000 0.306 180 T C 0.943 175.798 174.700 0.257 0.000 1.042 180 T CA -0.063 62.191 62.100 0.256 0.000 1.145 180 T CB 0.317 69.326 68.868 0.235 0.000 0.982 180 T HN 0.191 nan 8.240 nan 0.000 0.544 181 L N 4.077 125.439 121.223 0.233 0.000 2.645 181 L HA 0.321 4.662 4.340 0.002 0.000 0.234 181 L C 1.554 178.497 176.870 0.123 0.000 1.165 181 L CA -0.508 54.455 54.840 0.205 0.000 0.944 181 L CB -0.720 41.433 42.059 0.156 0.000 1.149 181 L HN 0.722 nan 8.230 nan 0.000 0.446 182 A N 0.332 123.214 122.820 0.105 0.000 2.483 182 A HA 0.377 4.698 4.320 0.002 0.000 0.238 182 A C 0.535 178.119 177.584 0.001 0.000 1.070 182 A CA 0.127 52.108 52.037 -0.093 0.000 0.770 182 A CB 0.185 19.013 19.000 -0.287 0.000 1.008 182 A HN 0.352 nan 8.150 nan 0.000 0.497 183 S N 0.543 116.178 115.700 -0.108 0.000 2.542 183 S HA 0.696 5.167 4.470 0.002 0.000 0.293 183 S C -0.723 173.878 174.600 0.003 0.000 1.089 183 S CA -0.748 57.470 58.200 0.031 0.000 0.961 183 S CB 1.524 64.768 63.200 0.072 0.000 1.062 183 S HN 0.769 nan 8.310 nan 0.000 0.483 184 V N 1.992 121.838 119.914 -0.112 0.000 2.483 184 V HA 0.610 4.731 4.120 0.002 0.000 0.295 184 V C -0.624 175.374 176.094 -0.160 0.000 1.035 184 V CA -0.595 61.606 62.300 -0.164 0.000 0.896 184 V CB 1.548 33.053 31.823 -0.529 0.000 0.986 184 V HN 0.841 nan 8.190 nan 0.000 0.447 185 V N 5.956 125.869 119.914 -0.001 0.000 2.483 185 V HA 0.442 4.563 4.120 0.002 0.000 0.297 185 V C -0.339 175.837 176.094 0.137 0.000 1.027 185 V CA -0.523 61.797 62.300 0.033 0.000 0.855 185 V CB 1.776 33.616 31.823 0.029 0.000 0.995 185 V HN 0.649 nan 8.190 nan 0.000 0.424 186 L N 6.206 127.579 121.223 0.250 0.000 2.315 186 L HA 0.532 4.873 4.340 0.002 0.000 0.278 186 L C -0.429 176.689 176.870 0.414 0.000 1.088 186 L CA -0.054 55.013 54.840 0.377 0.000 0.899 186 L CB 0.390 42.727 42.059 0.463 0.000 1.277 186 L HN 0.500 nan 8.230 nan 0.000 0.431 187 I N 3.199 123.927 120.570 0.264 0.000 2.331 187 I HA 0.322 4.493 4.170 0.002 0.000 0.292 187 I C 0.441 176.579 176.117 0.034 0.000 0.998 187 I CA -0.330 61.014 61.300 0.073 0.000 1.267 187 I CB 1.310 39.306 38.000 -0.007 0.000 1.386 187 I HN 0.555 nan 8.210 nan 0.000 0.476 188 R N 6.213 126.541 120.500 -0.287 0.000 2.255 188 R HA 0.353 4.694 4.340 0.002 0.000 0.326 188 R C -1.716 174.458 176.300 -0.210 0.000 0.986 188 R CA -0.477 55.408 56.100 -0.358 0.000 0.847 188 R CB 0.719 30.572 30.300 -0.745 0.000 1.111 188 R HN 0.469 nan 8.270 nan 0.000 0.452 189 Y N 6.382 126.687 120.300 0.008 0.000 2.342 189 Y HA 0.339 4.889 4.550 0.001 0.000 0.338 189 Y C -1.820 174.138 175.900 0.096 0.000 0.965 189 Y CA -2.087 56.068 58.100 0.090 0.000 1.159 189 Y CB 1.626 40.157 38.460 0.119 0.000 1.157 189 Y HN 0.521 nan 8.280 nan 0.000 0.486 190 P HA 0.062 nan 4.420 nan 0.000 0.282 190 P C -1.275 176.186 177.300 0.269 0.000 1.259 190 P CA -0.491 62.711 63.100 0.171 0.000 0.826 190 P CB 1.367 33.096 31.700 0.049 0.000 1.064 191 Y N 2.530 122.907 120.300 0.128 0.000 2.335 191 Y HA 0.437 4.989 4.550 0.002 0.000 0.331 191 Y C -0.854 175.112 175.900 0.110 0.000 1.094 191 Y CA 0.097 58.286 58.100 0.147 0.000 1.253 191 Y CB 0.225 38.736 38.460 0.086 0.000 1.203 191 Y HN 0.168 nan 8.280 nan 0.000 0.508 192 L N 6.232 127.164 121.223 -0.485 0.000 2.436 192 L HA 0.368 4.709 4.340 0.002 0.000 0.268 192 L C -1.496 175.084 176.870 -0.483 0.000 0.974 192 L CA -0.876 53.695 54.840 -0.448 0.000 0.826 192 L CB 2.100 43.890 42.059 -0.448 0.000 1.291 192 L HN 0.569 nan 8.230 nan 0.000 0.406 193 D N 4.023 124.218 120.400 -0.342 0.000 2.476 193 D HA 0.475 5.116 4.640 0.002 0.000 0.251 193 D C -2.249 174.019 176.300 -0.054 0.000 1.291 193 D CA -0.911 52.996 54.000 -0.154 0.000 0.939 193 D CB 1.616 42.372 40.800 -0.074 0.000 1.221 193 D HN 0.249 nan 8.370 nan 0.000 0.567 194 P HA 0.288 nan 4.420 nan 0.000 0.279 194 P C -1.068 176.240 177.300 0.014 0.000 1.252 194 P CA -0.524 62.584 63.100 0.013 0.000 0.811 194 P CB 0.663 32.376 31.700 0.022 0.000 1.035 195 Y N 2.680 122.972 120.300 -0.013 0.000 2.359 195 Y HA 0.218 4.769 4.550 0.001 0.000 0.334 195 Y C -1.657 174.219 175.900 -0.040 0.000 1.058 195 Y CA -1.932 56.179 58.100 0.019 0.000 1.244 195 Y CB 0.448 39.025 38.460 0.194 0.000 1.187 195 Y HN 0.273 nan 8.280 nan 0.000 0.510 196 P HA -0.025 nan 4.420 nan 0.000 0.265 196 P C 0.063 177.388 177.300 0.042 0.000 1.222 196 P CA 0.232 63.321 63.100 -0.020 0.000 0.767 196 P CB 1.026 32.667 31.700 -0.098 0.000 0.801 197 E N 2.985 123.167 120.200 -0.030 0.000 2.160 197 E HA -0.172 4.179 4.350 0.002 0.000 0.195 197 E C 1.859 178.405 176.600 -0.091 0.000 0.991 197 E CA 1.512 57.852 56.400 -0.100 0.000 0.810 197 E CB -0.291 29.349 29.700 -0.099 0.000 0.742 197 E HN 0.593 nan 8.360 nan 0.000 0.466 198 A N 1.051 123.837 122.820 -0.057 0.000 2.070 198 A HA -0.013 4.308 4.320 0.002 0.000 0.220 198 A C 2.173 179.727 177.584 -0.051 0.000 1.159 198 A CA 1.424 53.429 52.037 -0.054 0.000 0.656 198 A CB -0.178 18.798 19.000 -0.041 0.000 0.800 198 A HN 0.212 nan 8.150 nan 0.000 0.453 199 A N -0.846 121.965 122.820 -0.016 0.000 2.275 199 A HA 0.483 4.804 4.320 0.002 0.000 0.212 199 A C 0.524 178.117 177.584 0.015 0.000 1.201 199 A CA -0.067 51.988 52.037 0.029 0.000 0.843 199 A CB -0.258 18.817 19.000 0.125 0.000 0.873 199 A HN 0.402 nan 8.150 nan 0.000 0.492 200 I N 0.767 121.268 120.570 -0.116 0.000 2.362 200 I HA 0.253 4.424 4.170 0.002 0.000 0.289 200 I C -0.361 175.649 176.117 -0.179 0.000 0.994 200 I CA -0.506 60.641 61.300 -0.255 0.000 1.158 200 I CB 1.769 39.411 38.000 -0.597 0.000 1.315 200 I HN 0.053 nan 8.210 nan 0.000 0.451 201 K N 3.998 124.320 120.400 -0.130 0.000 2.095 201 K HA 0.625 4.946 4.320 0.002 0.000 0.252 201 K C -0.537 176.016 176.600 -0.077 0.000 0.977 201 K CA -0.697 55.532 56.287 -0.096 0.000 0.900 201 K CB 1.689 34.140 32.500 -0.082 0.000 1.060 201 K HN 0.433 nan 8.250 nan 0.000 0.449 202 T N 1.149 115.668 114.554 -0.057 0.000 2.792 202 T HA 0.411 4.762 4.350 0.002 0.000 0.280 202 T C -0.386 174.307 174.700 -0.012 0.000 0.990 202 T CA -0.681 61.397 62.100 -0.038 0.000 0.960 202 T CB 1.550 70.391 68.868 -0.045 0.000 0.939 202 T HN 0.679 nan 8.240 nan 0.000 0.439 203 A N 2.085 124.900 122.820 -0.008 0.000 2.313 203 A HA 0.705 5.026 4.320 0.002 0.000 0.261 203 A C 1.772 179.364 177.584 0.013 0.000 1.090 203 A CA 0.030 52.071 52.037 0.006 0.000 0.807 203 A CB -0.226 18.747 19.000 -0.046 0.000 1.055 203 A HN 1.030 nan 8.150 nan 0.000 0.492 204 A N 0.420 123.261 122.820 0.036 0.000 1.986 204 A HA -0.183 4.138 4.320 0.002 0.000 0.220 204 A C 1.412 179.010 177.584 0.023 0.000 1.171 204 A CA 2.248 54.306 52.037 0.035 0.000 0.640 204 A CB -0.708 18.322 19.000 0.050 0.000 0.811 204 A HN 0.932 nan 8.150 nan 0.000 0.451 205 D N -2.527 117.884 120.400 0.017 0.000 2.349 205 D HA 0.293 4.934 4.640 0.002 0.000 0.224 205 D C 1.142 177.447 176.300 0.009 0.000 1.029 205 D CA 1.060 55.072 54.000 0.019 0.000 0.879 205 D CB -0.414 40.407 40.800 0.035 0.000 0.906 205 D HN 0.796 nan 8.370 nan 0.000 0.528 206 G N -0.704 108.097 108.800 0.001 0.000 2.213 206 G HA2 -0.252 3.709 3.960 0.002 0.000 0.226 206 G HA3 -0.252 3.709 3.960 0.002 0.000 0.226 206 G C 0.450 175.349 174.900 -0.002 0.000 0.992 206 G CA 0.133 45.233 45.100 0.000 0.000 0.632 206 G HN 0.446 nan 8.290 nan 0.000 0.511 207 T N 2.644 117.192 114.554 -0.010 0.000 2.888 207 T HA 0.389 4.740 4.350 0.002 0.000 0.301 207 T C 0.560 175.265 174.700 0.008 0.000 1.001 207 T CA 0.355 62.453 62.100 -0.004 0.000 1.147 207 T CB 0.952 69.796 68.868 -0.040 0.000 0.931 207 T HN 0.368 nan 8.240 nan 0.000 0.541 208 K N 3.312 123.742 120.400 0.049 0.000 2.339 208 K HA 0.395 4.716 4.320 0.002 0.000 0.286 208 K C -0.349 176.325 176.600 0.125 0.000 1.050 208 K CA -0.183 56.142 56.287 0.062 0.000 0.956 208 K CB 0.512 33.081 32.500 0.115 0.000 0.990 208 K HN 0.451 nan 8.250 nan 0.000 0.475 209 L N 1.376 122.648 121.223 0.083 0.000 2.354 209 L HA 0.256 4.597 4.340 0.002 0.000 0.269 209 L C 0.839 177.796 176.870 0.146 0.000 1.005 209 L CA -0.553 54.358 54.840 0.119 0.000 0.819 209 L CB 2.124 44.222 42.059 0.065 0.000 1.311 209 L HN 0.634 nan 8.230 nan 0.000 0.423 210 S N 0.920 116.767 115.700 0.244 0.000 2.421 210 S HA 0.260 4.731 4.470 0.002 0.000 0.224 210 S C -0.214 174.403 174.600 0.028 0.000 1.035 210 S CA 0.774 59.141 58.200 0.278 0.000 0.953 210 S CB 0.165 63.731 63.200 0.611 0.000 0.810 210 S HN 0.333 nan 8.310 nan 0.000 0.497 211 F N 1.334 121.386 119.950 0.170 0.000 2.561 211 F HA 0.427 4.955 4.527 0.002 0.000 0.313 211 F C 0.196 176.063 175.800 0.111 0.000 1.126 211 F CA -1.091 56.983 58.000 0.123 0.000 0.918 211 F CB 1.325 40.408 39.000 0.139 0.000 1.199 211 F HN -0.171 nan 8.300 nan 0.000 0.444 212 E N 2.342 122.645 120.200 0.171 0.000 2.397 212 E HA 0.024 4.375 4.350 0.002 0.000 0.254 212 E C -0.401 176.325 176.600 0.210 0.000 1.231 212 E CA -0.308 56.164 56.400 0.121 0.000 0.954 212 E CB 0.559 30.234 29.700 -0.041 0.000 1.024 212 E HN 0.635 nan 8.360 nan 0.000 0.481 213 W N 2.554 123.949 121.300 0.158 0.000 2.193 213 W HA 0.130 4.790 4.660 0.001 0.000 0.338 213 W C -0.053 176.574 176.519 0.180 0.000 1.310 213 W CA -0.044 57.395 57.345 0.156 0.000 1.243 213 W CB -0.246 29.324 29.460 0.184 0.000 1.165 213 W HN 0.463 nan 8.180 nan 0.000 0.566 214 H N -0.701 118.475 119.070 0.177 0.000 3.003 214 H HA 0.421 4.978 4.556 0.001 0.000 0.327 214 H C -1.683 173.649 175.328 0.006 0.000 1.353 214 H CA -0.919 55.118 56.048 -0.017 0.000 1.142 214 H CB 1.084 30.755 29.762 -0.152 0.000 1.864 214 H HN 0.563 nan 8.280 nan 0.000 0.529 215 E N 1.000 121.274 120.200 0.123 0.000 2.204 215 E HA 0.184 4.535 4.350 0.002 0.000 0.276 215 E C -0.844 175.898 176.600 0.237 0.000 0.974 215 E CA -0.964 55.511 56.400 0.125 0.000 0.815 215 E CB 1.520 31.324 29.700 0.174 0.000 1.119 215 E HN 0.382 nan 8.360 nan 0.000 0.393 216 D N 1.215 121.800 120.400 0.307 0.000 2.382 216 D HA 0.059 4.700 4.640 0.002 0.000 0.245 216 D C -0.475 175.933 176.300 0.181 0.000 1.120 216 D CA -0.083 54.101 54.000 0.307 0.000 0.890 216 D CB 1.203 42.238 40.800 0.392 0.000 1.201 216 D HN 0.018 nan 8.370 nan 0.000 0.433 217 V N 2.634 122.568 119.914 0.034 0.000 2.338 217 V HA 0.361 4.482 4.120 0.002 0.000 0.255 217 V C 0.275 176.424 176.094 0.093 0.000 1.082 217 V CA 0.083 62.382 62.300 -0.001 0.000 0.951 217 V CB -0.522 31.151 31.823 -0.250 0.000 1.102 217 V HN 0.712 nan 8.190 nan 0.000 0.489 218 S N 3.588 119.484 115.700 0.327 0.000 2.645 218 S HA 0.416 4.887 4.470 0.002 0.000 0.268 218 S C -0.250 174.500 174.600 0.249 0.000 1.110 218 S CA -0.594 57.790 58.200 0.306 0.000 0.823 218 S CB 1.571 64.921 63.200 0.250 0.000 1.091 218 S HN 0.291 nan 8.310 nan 0.000 0.466 219 L N 1.277 122.583 121.223 0.140 0.000 2.034 219 L HA 0.532 4.873 4.340 0.002 0.000 0.203 219 L C 0.598 177.346 176.870 -0.204 0.000 1.074 219 L CA 1.825 56.651 54.840 -0.023 0.000 0.748 219 L CB -0.529 41.445 42.059 -0.142 0.000 0.905 219 L HN 0.852 nan 8.230 nan 0.000 0.439 220 I N -4.553 115.860 120.570 -0.262 0.000 3.042 220 I HA 0.512 4.683 4.170 0.002 0.000 0.310 220 I C -0.892 175.133 176.117 -0.153 0.000 1.117 220 I CA -0.618 60.519 61.300 -0.273 0.000 1.003 220 I CB 2.054 39.804 38.000 -0.418 0.000 1.228 220 I HN -0.219 nan 8.210 nan 0.000 0.443 221 T N 2.920 117.401 114.554 -0.123 0.000 2.829 221 T HA 0.599 4.950 4.350 0.002 0.000 0.280 221 T C -0.647 173.972 174.700 -0.135 0.000 0.999 221 T CA -0.481 61.554 62.100 -0.108 0.000 0.983 221 T CB 1.934 70.800 68.868 -0.002 0.000 0.968 221 T HN 0.434 nan 8.240 nan 0.000 0.446 222 V N 4.468 124.320 119.914 -0.104 0.000 2.357 222 V HA 0.482 4.603 4.120 0.002 0.000 0.281 222 V C -0.888 175.288 176.094 0.137 0.000 1.015 222 V CA -0.738 61.557 62.300 -0.009 0.000 0.827 222 V CB 1.121 32.929 31.823 -0.025 0.000 1.018 222 V HN 0.659 nan 8.190 nan 0.000 0.432 223 L N 5.680 127.024 121.223 0.201 0.000 2.333 223 L HA 0.639 4.980 4.340 0.002 0.000 0.280 223 L C -1.089 175.899 176.870 0.196 0.000 1.004 223 L CA -0.481 54.459 54.840 0.168 0.000 0.820 223 L CB 1.624 43.701 42.059 0.030 0.000 1.247 223 L HN 0.605 nan 8.230 nan 0.000 0.416 224 Y N 4.372 124.689 120.300 0.027 0.000 2.342 224 Y HA 0.649 5.201 4.550 0.003 0.000 0.334 224 Y C -0.713 175.167 175.900 -0.034 0.000 1.067 224 Y CA -0.123 57.870 58.100 -0.178 0.000 1.128 224 Y CB 1.099 39.386 38.460 -0.289 0.000 1.200 224 Y HN 0.688 nan 8.280 nan 0.000 0.464 225 Q N 3.171 122.438 119.800 -0.889 0.000 2.421 225 Q HA 0.408 4.749 4.340 0.002 0.000 0.280 225 Q C -0.670 174.809 176.000 -0.869 0.000 1.085 225 Q CA -1.224 54.205 55.803 -0.624 0.000 0.807 225 Q CB 2.366 30.952 28.738 -0.253 0.000 1.405 225 Q HN 0.758 nan 8.270 nan 0.000 0.419 226 S N 1.177 116.646 115.700 -0.385 0.000 2.563 226 S HA -0.073 4.398 4.470 0.002 0.000 0.269 226 S C 0.414 174.907 174.600 -0.178 0.000 1.364 226 S CA -0.158 57.932 58.200 -0.182 0.000 1.010 226 S CB 0.097 63.278 63.200 -0.031 0.000 0.877 226 S HN 0.632 nan 8.310 nan 0.000 0.549 227 N N 1.097 119.732 118.700 -0.108 0.000 3.254 227 N HA 0.203 4.944 4.740 0.002 0.000 0.308 227 N C -1.401 174.059 175.510 -0.083 0.000 1.281 227 N CA -0.185 52.806 53.050 -0.098 0.000 1.212 227 N CB -0.089 38.356 38.487 -0.070 0.000 1.478 227 N HN 0.175 nan 8.380 nan 0.000 0.548 228 V N 2.042 121.900 119.914 -0.095 0.000 2.524 228 V HA 0.147 4.268 4.120 0.002 0.000 0.297 228 V C 0.046 176.076 176.094 -0.106 0.000 1.035 228 V CA -0.925 61.317 62.300 -0.095 0.000 0.867 228 V CB 1.559 33.324 31.823 -0.098 0.000 1.004 228 V HN 0.424 nan 8.190 nan 0.000 0.426 229 Q N 3.717 123.460 119.800 -0.094 0.000 2.300 229 Q HA 0.092 4.433 4.340 0.002 0.000 0.280 229 Q C 0.463 176.399 176.000 -0.106 0.000 1.033 229 Q CA 1.113 56.865 55.803 -0.086 0.000 0.903 229 Q CB 0.880 29.578 28.738 -0.067 0.000 1.195 229 Q HN 1.082 nan 8.270 nan 0.000 0.386 230 N N 2.351 120.991 118.700 -0.101 0.000 1.944 230 N HA 0.088 4.829 4.740 0.002 0.000 0.255 230 N C -0.517 174.953 175.510 -0.065 0.000 1.272 230 N CA -0.234 52.751 53.050 -0.107 0.000 0.783 230 N CB -0.036 38.348 38.487 -0.172 0.000 1.379 230 N HN 0.319 nan 8.380 nan 0.000 0.517 231 L N 1.503 122.685 121.223 -0.070 0.000 2.350 231 L HA 0.430 4.771 4.340 0.002 0.000 0.275 231 L C -0.320 176.517 176.870 -0.054 0.000 1.099 231 L CA -0.322 54.486 54.840 -0.053 0.000 0.808 231 L CB 1.396 43.376 42.059 -0.132 0.000 1.149 231 L HN 0.296 nan 8.230 nan 0.000 0.442 232 Q N 1.738 121.552 119.800 0.024 0.000 2.394 232 Q HA 0.580 4.921 4.340 0.002 0.000 0.273 232 Q C -1.356 174.751 176.000 0.178 0.000 1.089 232 Q CA -0.682 55.172 55.803 0.085 0.000 0.812 232 Q CB 3.492 32.331 28.738 0.168 0.000 1.353 232 Q HN 0.394 nan 8.270 nan 0.000 0.438 233 V N 1.093 121.079 119.914 0.119 0.000 2.555 233 V HA 0.313 4.434 4.120 0.002 0.000 0.302 233 V C -0.916 175.161 176.094 -0.028 0.000 1.038 233 V CA -0.487 61.887 62.300 0.123 0.000 0.887 233 V CB 1.863 33.718 31.823 0.053 0.000 0.991 233 V HN 0.823 nan 8.190 nan 0.000 0.434 234 E N 3.811 123.856 120.200 -0.259 0.000 2.259 234 E HA 0.472 4.823 4.350 0.002 0.000 0.281 234 E C -0.169 176.260 176.600 -0.285 0.000 1.037 234 E CA -0.124 55.864 56.400 -0.686 0.000 0.854 234 E CB 0.989 30.136 29.700 -0.921 0.000 1.051 234 E HN 0.961 nan 8.360 nan 0.000 0.409 235 T N 0.350 114.760 114.554 -0.239 0.000 2.807 235 T HA 0.564 4.915 4.350 0.002 0.000 0.277 235 T C 1.052 175.675 174.700 -0.127 0.000 1.006 235 T CA -0.148 61.876 62.100 -0.127 0.000 1.006 235 T CB 1.262 70.091 68.868 -0.066 0.000 1.274 235 T HN 0.331 nan 8.240 nan 0.000 0.569 236 A N 0.308 123.080 122.820 -0.081 0.000 1.933 236 A HA 0.262 4.583 4.320 0.002 0.000 0.218 236 A C 2.441 179.990 177.584 -0.058 0.000 1.175 236 A CA 1.801 53.797 52.037 -0.068 0.000 0.628 236 A CB -1.526 17.446 19.000 -0.046 0.000 0.814 236 A HN 1.351 nan 8.150 nan 0.000 0.444 237 A N -1.520 121.271 122.820 -0.048 0.000 2.239 237 A HA 0.436 4.757 4.320 0.002 0.000 0.209 237 A C 1.458 179.024 177.584 -0.029 0.000 1.171 237 A CA 1.477 53.496 52.037 -0.030 0.000 0.768 237 A CB -1.141 17.848 19.000 -0.018 0.000 0.790 237 A HN 2.124 nan 8.150 nan 0.000 0.478 238 G N -2.262 106.500 108.800 -0.065 0.000 2.466 238 G HA2 -0.073 3.888 3.960 0.002 0.000 0.316 238 G HA3 -0.073 3.888 3.960 0.002 0.000 0.316 238 G C -0.538 174.305 174.900 -0.095 0.000 1.270 238 G CA -0.529 44.537 45.100 -0.057 0.000 0.982 238 G HN 0.308 nan 8.290 nan 0.000 0.506 239 Y N 1.712 122.010 120.300 -0.003 0.000 2.425 239 Y HA 0.472 5.023 4.550 0.001 0.000 0.331 239 Y C 1.384 177.284 175.900 -0.000 0.000 1.157 239 Y CA 0.713 58.816 58.100 0.005 0.000 1.372 239 Y CB 0.826 39.296 38.460 0.017 0.000 1.253 239 Y HN 0.514 nan 8.280 nan 0.000 0.536 240 Q N 2.042 121.915 119.800 0.122 0.000 2.377 240 Q HA 0.264 4.605 4.340 0.002 0.000 0.271 240 Q C -1.427 174.599 176.000 0.043 0.000 1.077 240 Q CA -1.262 54.577 55.803 0.060 0.000 0.820 240 Q CB 2.025 30.774 28.738 0.018 0.000 1.347 240 Q HN 0.547 nan 8.270 nan 0.000 0.444 241 D N 1.906 122.317 120.400 0.018 0.000 2.351 241 D HA 0.206 4.847 4.640 0.002 0.000 0.251 241 D C -0.409 175.864 176.300 -0.045 0.000 1.137 241 D CA 0.231 54.224 54.000 -0.011 0.000 0.879 241 D CB 0.780 41.575 40.800 -0.009 0.000 1.181 241 D HN 0.336 nan 8.370 nan 0.000 0.448 242 I N 2.152 122.666 120.570 -0.094 0.000 2.312 242 I HA 0.059 4.230 4.170 0.002 0.000 0.291 242 I C 1.091 177.184 176.117 -0.039 0.000 1.031 242 I CA -0.430 60.797 61.300 -0.122 0.000 1.293 242 I CB 0.769 38.584 38.000 -0.309 0.000 1.403 242 I HN 0.208 nan 8.210 nan 0.000 0.484 243 E N 4.751 124.966 120.200 0.025 0.000 2.415 243 E HA 0.300 4.651 4.350 0.002 0.000 0.262 243 E C -0.175 176.469 176.600 0.073 0.000 1.038 243 E CA -0.445 55.974 56.400 0.032 0.000 0.921 243 E CB 0.875 30.593 29.700 0.031 0.000 0.950 243 E HN 0.709 nan 8.360 nan 0.000 0.438 244 A N 3.679 126.495 122.820 -0.007 0.000 2.351 244 A HA 0.246 4.567 4.320 0.002 0.000 0.257 244 A C -0.416 177.069 177.584 -0.166 0.000 1.087 244 A CA -0.220 51.796 52.037 -0.036 0.000 0.798 244 A CB 0.733 19.686 19.000 -0.078 0.000 1.033 244 A HN 0.647 nan 8.150 nan 0.000 0.488 245 D N 0.733 120.965 120.400 -0.279 0.000 2.354 245 D HA 0.143 4.784 4.640 0.002 0.000 0.230 245 D C -0.741 175.386 176.300 -0.288 0.000 1.361 245 D CA -0.340 53.399 54.000 -0.435 0.000 0.992 245 D CB 0.941 41.148 40.800 -0.989 0.000 1.409 245 D HN 0.497 nan 8.370 nan 0.000 0.573 246 D N 1.471 121.762 120.400 -0.182 0.000 2.319 246 D HA -0.058 4.583 4.640 0.002 0.000 0.230 246 D C 1.201 177.542 176.300 0.070 0.000 1.094 246 D CA 0.266 54.188 54.000 -0.130 0.000 0.856 246 D CB -0.058 40.689 40.800 -0.088 0.000 0.915 246 D HN 0.309 nan 8.370 nan 0.000 0.517 247 T N -4.370 110.195 114.554 0.018 0.000 3.014 247 T HA 0.344 4.695 4.350 0.002 0.000 0.250 247 T C 1.045 175.890 174.700 0.241 0.000 1.060 247 T CA 0.080 62.250 62.100 0.117 0.000 1.040 247 T CB 0.405 69.303 68.868 0.050 0.000 0.971 247 T HN 0.122 nan 8.240 nan 0.000 0.497 248 G N -0.476 108.408 108.800 0.139 0.000 2.597 248 G HA2 0.599 4.560 3.960 0.002 0.000 0.317 248 G HA3 0.599 4.560 3.960 0.002 0.000 0.317 248 G C -1.786 173.249 174.900 0.225 0.000 1.230 248 G CA -1.061 44.229 45.100 0.317 0.000 0.996 248 G HN 0.285 nan 8.290 nan 0.000 0.490 249 Y N -0.404 120.087 120.300 0.319 0.000 2.328 249 Y HA 0.394 4.945 4.550 0.001 0.000 0.337 249 Y C 0.228 176.175 175.900 0.079 0.000 1.008 249 Y CA -0.527 57.668 58.100 0.159 0.000 1.129 249 Y CB 1.978 40.438 38.460 -0.000 0.000 1.185 249 Y HN 0.374 nan 8.280 nan 0.000 0.476 250 L N 5.799 127.037 121.223 0.026 0.000 2.319 250 L HA 0.375 4.716 4.340 0.002 0.000 0.280 250 L C -1.040 175.674 176.870 -0.261 0.000 1.099 250 L CA 0.011 54.614 54.840 -0.395 0.000 0.828 250 L CB -0.117 41.693 42.059 -0.414 0.000 1.150 250 L HN 0.366 nan 8.230 nan 0.000 0.442 251 I N 5.767 126.036 120.570 -0.501 0.000 2.474 251 I HA 0.505 4.676 4.170 0.002 0.000 0.294 251 I C -0.384 175.405 176.117 -0.547 0.000 1.005 251 I CA -0.532 60.423 61.300 -0.576 0.000 1.113 251 I CB 1.455 38.813 38.000 -1.069 0.000 1.289 251 I HN 0.794 nan 8.210 nan 0.000 0.436 252 N N 3.919 122.358 118.700 -0.435 0.000 2.708 252 N HA 0.350 5.091 4.740 0.002 0.000 0.257 252 N C -1.414 173.903 175.510 -0.321 0.000 1.373 252 N CA -0.413 52.303 53.050 -0.557 0.000 0.843 252 N CB 1.781 39.560 38.487 -1.181 0.000 1.503 252 N HN 0.425 nan 8.380 nan 0.000 0.504 253 C N 0.193 119.325 119.300 -0.280 0.000 2.539 253 C HA 0.729 5.190 4.460 0.002 0.000 0.392 253 C C 1.451 176.382 174.990 -0.099 0.000 1.269 253 C CA 0.046 58.940 59.018 -0.205 0.000 2.250 253 C CB 0.281 27.937 27.740 -0.139 0.000 2.584 253 C HN 0.757 nan 8.230 nan 0.000 0.589 254 G N 0.854 109.633 108.800 -0.035 0.000 2.531 254 G HA2 0.427 4.388 3.960 0.002 0.000 0.313 254 G HA3 0.427 4.388 3.960 0.002 0.000 0.313 254 G C 0.864 175.821 174.900 0.095 0.000 1.238 254 G CA 0.280 45.432 45.100 0.087 0.000 0.994 254 G HN 0.853 nan 8.290 nan 0.000 0.493 255 S N -1.552 114.261 115.700 0.189 0.000 2.481 255 S HA -0.152 4.319 4.470 0.002 0.000 0.231 255 S C 1.854 176.485 174.600 0.051 0.000 0.996 255 S CA 0.964 59.267 58.200 0.173 0.000 0.942 255 S CB -0.430 62.922 63.200 0.253 0.000 0.768 255 S HN 0.568 nan 8.310 nan 0.000 0.520 256 Y N 1.702 121.819 120.300 -0.305 0.000 2.200 256 Y HA 0.025 4.576 4.550 0.002 0.000 0.290 256 Y C 2.412 178.196 175.900 -0.193 0.000 1.137 256 Y CA 1.603 59.337 58.100 -0.610 0.000 1.163 256 Y CB -0.407 37.502 38.460 -0.919 0.000 0.988 256 Y HN 0.331 nan 8.280 nan 0.000 0.518 257 M N 0.152 119.711 119.600 -0.067 0.000 2.159 257 M HA -0.098 4.383 4.480 0.002 0.000 0.263 257 M C 2.195 178.443 176.300 -0.086 0.000 1.063 257 M CA 2.032 57.275 55.300 -0.096 0.000 1.110 257 M CB -0.644 31.878 32.600 -0.130 0.000 1.374 257 M HN 0.241 nan 8.290 nan 0.000 0.411 258 A N -1.305 121.488 122.820 -0.044 0.000 1.902 258 A HA -0.227 4.094 4.320 0.002 0.000 0.217 258 A C 2.066 179.602 177.584 -0.079 0.000 1.181 258 A CA 2.168 54.190 52.037 -0.026 0.000 0.623 258 A CB -1.269 17.746 19.000 0.024 0.000 0.818 258 A HN 0.746 nan 8.150 nan 0.000 0.443 259 H N 0.104 119.051 119.070 -0.204 0.000 2.290 259 H HA -0.055 4.502 4.556 0.002 0.000 0.298 259 H C 1.743 176.882 175.328 -0.314 0.000 1.087 259 H CA 2.127 58.022 56.048 -0.255 0.000 1.291 259 H CB -0.326 29.234 29.762 -0.337 0.000 1.369 259 H HN 0.348 nan 8.280 nan 0.000 0.492 260 L N -0.282 120.683 121.223 -0.431 0.000 2.131 260 L HA -0.122 4.219 4.340 0.002 0.000 0.210 260 L C 2.032 178.501 176.870 -0.668 0.000 1.092 260 L CA 1.769 56.352 54.840 -0.430 0.000 0.759 260 L CB -0.504 41.468 42.059 -0.146 0.000 0.903 260 L HN 0.541 nan 8.230 nan 0.000 0.435 261 T N -4.883 109.332 114.554 -0.564 0.000 3.105 261 T HA 0.096 4.447 4.350 0.002 0.000 0.253 261 T C 0.836 175.295 174.700 -0.401 0.000 1.047 261 T CA -0.078 61.613 62.100 -0.681 0.000 0.944 261 T CB -0.188 68.453 68.868 -0.378 0.000 1.016 261 T HN 0.272 nan 8.240 nan 0.000 0.544 262 N N 2.290 120.784 118.700 -0.343 0.000 2.727 262 N HA -0.256 4.485 4.740 0.002 0.000 0.249 262 N C 0.201 175.658 175.510 -0.088 0.000 1.048 262 N CA 1.014 53.940 53.050 -0.206 0.000 0.714 262 N CB -2.068 36.306 38.487 -0.189 0.000 0.959 262 N HN 0.622 nan 8.380 nan 0.000 0.544 263 N N -2.566 116.097 118.700 -0.061 0.000 2.828 263 N HA -0.292 4.449 4.740 0.002 0.000 0.248 263 N C 0.520 176.068 175.510 0.063 0.000 1.044 263 N CA 1.314 54.368 53.050 0.006 0.000 0.851 263 N CB -1.656 36.835 38.487 0.006 0.000 1.136 263 N HN 0.643 nan 8.380 nan 0.000 0.572 264 Y N 0.124 120.377 120.300 -0.079 0.000 2.145 264 Y HA -0.019 4.532 4.550 0.002 0.000 0.286 264 Y C 0.152 176.151 175.900 0.166 0.000 1.145 264 Y CA 1.610 59.692 58.100 -0.030 0.000 1.148 264 Y CB 0.046 38.414 38.460 -0.155 0.000 0.981 264 Y HN 0.157 nan 8.280 nan 0.000 0.507 265 Y N 2.869 123.164 120.300 -0.008 0.000 2.595 265 Y HA 0.333 4.884 4.550 0.002 0.000 0.336 265 Y C 0.075 175.943 175.900 -0.053 0.000 0.996 265 Y CA -1.797 56.264 58.100 -0.064 0.000 1.260 265 Y CB -0.073 38.407 38.460 0.034 0.000 1.108 265 Y HN -0.021 nan 8.280 nan 0.000 0.509 266 K N 1.624 122.071 120.400 0.078 0.000 2.258 266 K HA 0.513 4.834 4.320 0.002 0.000 0.264 266 K C 0.099 176.707 176.600 0.014 0.000 1.007 266 K CA -0.409 55.897 56.287 0.033 0.000 0.941 266 K CB 0.760 33.265 32.500 0.008 0.000 0.966 266 K HN 0.651 nan 8.250 nan 0.000 0.480 267 A N 4.364 127.201 122.820 0.028 0.000 2.310 267 A HA 0.258 4.579 4.320 0.002 0.000 0.300 267 A C -2.149 175.466 177.584 0.052 0.000 1.269 267 A CA -1.524 50.531 52.037 0.030 0.000 0.909 267 A CB -0.306 18.743 19.000 0.081 0.000 1.144 267 A HN 0.393 nan 8.150 nan 0.000 0.540 268 P HA 0.184 nan 4.420 nan 0.000 0.271 268 P C -0.433 177.033 177.300 0.276 0.000 1.216 268 P CA 0.137 63.300 63.100 0.105 0.000 0.776 268 P CB 0.686 32.417 31.700 0.053 0.000 0.881 269 I N 4.956 125.647 120.570 0.201 0.000 2.416 269 I HA 0.172 4.343 4.170 0.002 0.000 0.288 269 I C 1.161 177.461 176.117 0.305 0.000 1.051 269 I CA 0.067 61.486 61.300 0.197 0.000 1.375 269 I CB 0.088 38.150 38.000 0.104 0.000 1.407 269 I HN 0.504 nan 8.210 nan 0.000 0.516 270 H N 6.299 125.450 119.070 0.136 0.000 2.985 270 H HA 0.779 5.336 4.556 0.002 0.000 0.360 270 H C -1.280 174.136 175.328 0.148 0.000 1.221 270 H CA -1.288 54.867 56.048 0.177 0.000 1.121 270 H CB 1.635 31.501 29.762 0.173 0.000 1.854 270 H HN 0.655 nan 8.280 nan 0.000 0.551 271 R N 0.062 120.747 120.500 0.310 0.000 2.781 271 R HA 0.654 4.995 4.340 0.002 0.000 0.269 271 R C -1.921 174.526 176.300 0.244 0.000 1.025 271 R CA -1.085 55.180 56.100 0.275 0.000 0.914 271 R CB 1.677 32.089 30.300 0.187 0.000 1.236 271 R HN 0.262 nan 8.270 nan 0.000 0.465 272 V N 2.076 122.146 119.914 0.260 0.000 2.350 272 V HA 0.312 4.433 4.120 0.002 0.000 0.285 272 V C -0.095 176.086 176.094 0.146 0.000 1.014 272 V CA -0.897 61.522 62.300 0.198 0.000 0.831 272 V CB 1.333 33.324 31.823 0.281 0.000 1.000 272 V HN 0.610 nan 8.190 nan 0.000 0.433 273 K N 3.256 123.693 120.400 0.061 0.000 2.382 273 K HA 0.059 4.380 4.320 0.002 0.000 0.275 273 K C -0.236 176.405 176.600 0.069 0.000 1.009 273 K CA -0.305 56.016 56.287 0.055 0.000 0.970 273 K CB 0.939 33.440 32.500 0.000 0.000 0.934 273 K HN 0.696 nan 8.250 nan 0.000 0.479 274 W N 4.187 125.450 121.300 -0.060 0.000 2.381 274 W HA 0.181 4.843 4.660 0.003 0.000 0.321 274 W C -1.092 175.345 176.519 -0.137 0.000 1.407 274 W CA -0.161 57.119 57.345 -0.109 0.000 1.274 274 W CB 0.384 29.750 29.460 -0.158 0.000 1.310 274 W HN 0.125 nan 8.180 nan 0.000 0.551 275 V N 7.281 126.689 119.914 -0.844 0.000 2.577 275 V HA 0.121 4.242 4.120 0.002 0.000 0.303 275 V C -0.224 175.298 176.094 -0.953 0.000 1.042 275 V CA -1.230 60.527 62.300 -0.905 0.000 0.872 275 V CB 1.642 33.208 31.823 -0.429 0.000 0.998 275 V HN 0.513 nan 8.190 nan 0.000 0.423 276 N N 3.553 121.654 118.700 -0.998 0.000 2.807 276 N HA 0.572 5.313 4.740 0.002 0.000 0.259 276 N C -0.425 175.123 175.510 0.064 0.000 1.149 276 N CA 0.244 53.082 53.050 -0.354 0.000 1.042 276 N CB 0.610 38.983 38.487 -0.189 0.000 1.367 276 N HN 0.988 nan 8.380 nan 0.000 0.516 277 A N 1.731 124.613 122.820 0.102 0.000 2.547 277 A HA 0.390 4.711 4.320 0.002 0.000 0.297 277 A C -0.800 176.890 177.584 0.177 0.000 1.056 277 A CA -0.780 51.334 52.037 0.128 0.000 0.688 277 A CB 1.022 20.014 19.000 -0.014 0.000 1.282 277 A HN 0.403 nan 8.150 nan 0.000 0.400 278 E N 1.528 121.831 120.200 0.173 0.000 2.265 278 E HA 0.451 4.802 4.350 0.002 0.000 0.272 278 E C 0.262 176.932 176.600 0.116 0.000 1.067 278 E CA 0.370 56.865 56.400 0.158 0.000 0.900 278 E CB 0.051 29.826 29.700 0.125 0.000 1.017 278 E HN 0.630 nan 8.360 nan 0.000 0.431 279 R N 2.286 122.876 120.500 0.150 0.000 2.766 279 R HA 0.482 4.823 4.340 0.002 0.000 0.270 279 R C -0.982 175.441 176.300 0.204 0.000 1.035 279 R CA -1.049 55.132 56.100 0.134 0.000 0.911 279 R CB 1.033 31.368 30.300 0.058 0.000 1.243 279 R HN 0.363 nan 8.270 nan 0.000 0.460 280 Q N 0.451 120.369 119.800 0.196 0.000 2.356 280 Q HA 0.453 4.794 4.340 0.002 0.000 0.270 280 Q C -1.421 174.714 176.000 0.225 0.000 1.058 280 Q CA -0.966 54.995 55.803 0.264 0.000 0.802 280 Q CB 2.657 31.589 28.738 0.323 0.000 1.303 280 Q HN 0.562 nan 8.270 nan 0.000 0.444 281 S N 2.985 118.851 115.700 0.277 0.000 2.707 281 S HA 0.529 5.000 4.470 0.002 0.000 0.303 281 S C -1.144 173.585 174.600 0.215 0.000 1.132 281 S CA -0.552 57.775 58.200 0.212 0.000 1.046 281 S CB 0.294 63.653 63.200 0.264 0.000 1.004 281 S HN 0.554 nan 8.310 nan 0.000 0.483 282 L N 6.737 128.091 121.223 0.218 0.000 2.502 282 L HA 0.444 4.785 4.340 0.002 0.000 0.247 282 L C -2.375 174.592 176.870 0.162 0.000 1.180 282 L CA -1.744 53.232 54.840 0.226 0.000 0.956 282 L CB 1.151 43.381 42.059 0.286 0.000 1.282 282 L HN 0.420 nan 8.230 nan 0.000 0.470 283 P HA 0.119 nan 4.420 nan 0.000 0.278 283 P C -1.041 176.120 177.300 -0.232 0.000 1.238 283 P CA -0.206 62.753 63.100 -0.235 0.000 0.794 283 P CB 1.320 32.632 31.700 -0.648 0.000 0.955 284 F N 3.484 123.190 119.950 -0.407 0.000 2.375 284 F HA 0.455 4.985 4.527 0.004 0.000 0.361 284 F C -1.101 174.427 175.800 -0.454 0.000 1.117 284 F CA -1.388 56.391 58.000 -0.367 0.000 1.037 284 F CB 0.379 39.220 39.000 -0.266 0.000 1.192 284 F HN 0.052 nan 8.300 nan 0.000 0.452 285 F N 6.063 125.744 119.950 -0.448 0.000 2.390 285 F HA 0.344 4.873 4.527 0.003 0.000 0.361 285 F C 0.018 175.413 175.800 -0.675 0.000 1.124 285 F CA -0.835 56.926 58.000 -0.398 0.000 1.149 285 F CB 0.806 39.681 39.000 -0.207 0.000 1.160 285 F HN 0.058 nan 8.300 nan 0.000 0.501 286 V N 5.276 124.937 119.914 -0.423 0.000 2.370 286 V HA 0.142 4.263 4.120 0.002 0.000 0.257 286 V C -0.061 175.834 176.094 -0.331 0.000 1.064 286 V CA -0.316 61.665 62.300 -0.531 0.000 0.975 286 V CB -0.490 30.978 31.823 -0.592 0.000 1.067 286 V HN 0.613 nan 8.190 nan 0.000 0.485 287 N N 4.561 123.100 118.700 -0.269 0.000 2.370 287 N HA 0.638 5.379 4.740 0.002 0.000 0.303 287 N C -0.227 175.005 175.510 -0.463 0.000 1.103 287 N CA -0.633 52.163 53.050 -0.423 0.000 0.848 287 N CB 2.516 40.958 38.487 -0.075 0.000 1.235 287 N HN 0.345 nan 8.380 nan 0.000 0.496 288 L N -0.170 120.389 121.223 -1.107 0.000 2.891 288 L HA 0.561 4.902 4.340 0.002 0.000 0.216 288 L C 1.550 178.331 176.870 -0.150 0.000 1.209 288 L CA -0.886 53.696 54.840 -0.431 0.000 0.957 288 L CB -0.024 41.749 42.059 -0.477 0.000 1.876 288 L HN 0.451 nan 8.230 nan 0.000 0.532 289 G N -2.105 106.735 108.800 0.067 0.000 2.528 289 G HA2 0.128 4.089 3.960 0.002 0.000 0.289 289 G HA3 0.128 4.089 3.960 0.002 0.000 0.289 289 G C -0.018 175.042 174.900 0.267 0.000 1.192 289 G CA -0.194 45.041 45.100 0.225 0.000 0.921 289 G HN 0.539 nan 8.290 nan 0.000 0.512 290 Y N -0.266 120.179 120.300 0.242 0.000 2.165 290 Y HA -0.143 4.408 4.550 0.001 0.000 0.286 290 Y C 1.959 177.968 175.900 0.182 0.000 1.155 290 Y CA 2.347 60.590 58.100 0.237 0.000 1.164 290 Y CB 0.410 39.066 38.460 0.327 0.000 0.978 290 Y HN 0.408 nan 8.280 nan 0.000 0.513 291 D N -0.870 119.678 120.400 0.247 0.000 2.349 291 D HA 0.080 4.721 4.640 0.002 0.000 0.214 291 D C 0.098 176.455 176.300 0.094 0.000 1.063 291 D CA 0.246 54.331 54.000 0.141 0.000 0.847 291 D CB 0.029 40.942 40.800 0.188 0.000 0.933 291 D HN 0.035 nan 8.370 nan 0.000 0.513 292 S N 0.307 116.063 115.700 0.094 0.000 2.525 292 S HA 0.219 4.690 4.470 0.002 0.000 0.285 292 S C 0.171 174.751 174.600 -0.034 0.000 1.283 292 S CA -0.224 57.976 58.200 -0.001 0.000 1.072 292 S CB 1.254 64.436 63.200 -0.030 0.000 0.867 292 S HN -0.093 nan 8.310 nan 0.000 0.492 293 V N 5.444 125.295 119.914 -0.104 0.000 2.577 293 V HA 0.462 4.583 4.120 0.002 0.000 0.303 293 V C -0.279 175.755 176.094 -0.100 0.000 1.042 293 V CA -0.579 61.719 62.300 -0.004 0.000 0.872 293 V CB 1.521 33.369 31.823 0.041 0.000 0.998 293 V HN 0.759 nan 8.190 nan 0.000 0.423 294 I N 3.139 123.720 120.570 0.018 0.000 2.377 294 I HA 0.394 4.565 4.170 0.002 0.000 0.293 294 I C -0.397 175.779 176.117 0.099 0.000 0.987 294 I CA -0.606 60.698 61.300 0.007 0.000 1.185 294 I CB 1.798 39.832 38.000 0.057 0.000 1.341 294 I HN 0.519 nan 8.210 nan 0.000 0.455 295 D N 8.313 128.782 120.400 0.114 0.000 2.371 295 D HA 0.163 4.804 4.640 0.002 0.000 0.256 295 D C -2.215 174.207 176.300 0.202 0.000 1.193 295 D CA -1.007 53.070 54.000 0.129 0.000 0.881 295 D CB 0.605 41.472 40.800 0.112 0.000 1.143 295 D HN 0.139 nan 8.370 nan 0.000 0.473 296 P HA 0.103 nan 4.420 nan 0.000 0.267 296 P C -0.560 176.808 177.300 0.113 0.000 1.200 296 P CA 0.011 63.087 63.100 -0.041 0.000 0.772 296 P CB 0.322 31.860 31.700 -0.270 0.000 0.855 297 F N -0.928 118.963 119.950 -0.099 0.000 2.726 297 F HA 0.757 5.285 4.527 0.001 0.000 0.324 297 F C -1.095 174.622 175.800 -0.138 0.000 1.140 297 F CA -1.257 56.680 58.000 -0.104 0.000 0.964 297 F CB 1.144 40.085 39.000 -0.099 0.000 1.399 297 F HN 0.042 nan 8.300 nan 0.000 0.491 298 D N 0.749 121.127 120.400 -0.037 0.000 2.402 298 D HA 0.409 5.050 4.640 0.002 0.000 0.252 298 D C -2.356 173.860 176.300 -0.140 0.000 1.294 298 D CA -2.196 51.701 54.000 -0.171 0.000 0.948 298 D CB 1.999 42.726 40.800 -0.121 0.000 1.202 298 D HN 0.166 nan 8.370 nan 0.000 0.561 299 P HA 0.019 nan 4.420 nan 0.000 0.228 299 P C 1.050 178.090 177.300 -0.434 0.000 1.151 299 P CA 0.572 63.431 63.100 -0.401 0.000 0.770 299 P CB 0.322 31.538 31.700 -0.806 0.000 0.786 300 R N -0.755 119.535 120.500 -0.350 0.000 2.240 300 R HA 0.057 4.398 4.340 0.002 0.000 0.203 300 R C 0.470 176.711 176.300 -0.098 0.000 1.011 300 R CA 0.511 56.509 56.100 -0.169 0.000 1.007 300 R CB 0.028 30.292 30.300 -0.060 0.000 0.911 300 R HN 0.236 nan 8.270 nan 0.000 0.468 301 E N 0.372 120.513 120.200 -0.097 0.000 2.197 301 E HA 0.126 4.477 4.350 0.002 0.000 0.281 301 E C -1.856 174.709 176.600 -0.058 0.000 0.995 301 E CA -2.297 54.067 56.400 -0.061 0.000 0.808 301 E CB 1.355 31.025 29.700 -0.050 0.000 1.093 301 E HN -0.146 nan 8.360 nan 0.000 0.394 302 P HA -0.214 nan 4.420 nan 0.000 0.217 302 P C 0.771 178.045 177.300 -0.043 0.000 1.158 302 P CA 1.545 64.619 63.100 -0.042 0.000 0.887 302 P CB 0.230 31.911 31.700 -0.031 0.000 0.792 303 N N -1.610 117.068 118.700 -0.036 0.000 2.398 303 N HA 0.061 4.802 4.740 0.002 0.000 0.188 303 N C 1.241 176.732 175.510 -0.032 0.000 1.122 303 N CA 0.896 53.927 53.050 -0.033 0.000 0.866 303 N CB -1.178 37.295 38.487 -0.024 0.000 0.970 303 N HN 0.212 nan 8.380 nan 0.000 0.462 304 G N -0.135 108.645 108.800 -0.034 0.000 2.166 304 G HA2 -0.362 3.599 3.960 0.002 0.000 0.260 304 G HA3 -0.362 3.599 3.960 0.002 0.000 0.260 304 G C -0.237 174.679 174.900 0.026 0.000 0.986 304 G CA 0.575 45.669 45.100 -0.010 0.000 0.683 304 G HN 0.516 nan 8.290 nan 0.000 0.527 305 K N 0.347 120.748 120.400 0.001 0.000 2.174 305 K HA 0.551 4.872 4.320 0.002 0.000 0.275 305 K C 0.141 176.733 176.600 -0.013 0.000 1.015 305 K CA 0.127 56.417 56.287 0.005 0.000 0.933 305 K CB 1.502 33.999 32.500 -0.004 0.000 1.025 305 K HN 0.167 nan 8.250 nan 0.000 0.463 306 S N 1.048 116.737 115.700 -0.018 0.000 2.536 306 S HA 0.213 4.684 4.470 0.002 0.000 0.298 306 S C -0.628 173.945 174.600 -0.045 0.000 1.083 306 S CA -0.843 57.323 58.200 -0.057 0.000 0.995 306 S CB 1.008 64.143 63.200 -0.107 0.000 1.058 306 S HN 0.485 nan 8.310 nan 0.000 0.488 307 D N 2.796 123.168 120.400 -0.048 0.000 2.706 307 D HA 0.213 4.854 4.640 0.002 0.000 0.236 307 D C 0.034 176.315 176.300 -0.032 0.000 1.231 307 D CA 0.094 54.076 54.000 -0.029 0.000 0.828 307 D CB 0.142 40.930 40.800 -0.019 0.000 1.015 307 D HN 0.330 nan 8.370 nan 0.000 0.484 308 R N 0.719 121.180 120.500 -0.064 0.000 2.604 308 R HA 0.286 4.627 4.340 0.002 0.000 0.287 308 R C 0.230 176.527 176.300 -0.005 0.000 0.970 308 R CA -0.709 55.355 56.100 -0.059 0.000 0.946 308 R CB 1.846 31.991 30.300 -0.258 0.000 1.127 308 R HN -0.066 nan 8.270 nan 0.000 0.473 309 E N 2.648 122.901 120.200 0.089 0.000 2.301 309 E HA 0.239 4.590 4.350 0.002 0.000 0.275 309 E C -2.212 174.490 176.600 0.170 0.000 1.030 309 E CA -2.224 54.235 56.400 0.097 0.000 0.852 309 E CB 0.880 30.629 29.700 0.081 0.000 1.060 309 E HN 0.250 nan 8.360 nan 0.000 0.401 310 P HA 0.056 nan 4.420 nan 0.000 0.268 310 P C -0.688 176.693 177.300 0.134 0.000 1.205 310 P CA -0.197 62.984 63.100 0.135 0.000 0.771 310 P CB 0.376 32.128 31.700 0.086 0.000 0.858 311 L N 2.699 124.015 121.223 0.155 0.000 2.409 311 L HA 0.450 4.791 4.340 0.002 0.000 0.272 311 L C -0.132 176.841 176.870 0.172 0.000 0.980 311 L CA -0.484 54.417 54.840 0.102 0.000 0.826 311 L CB 1.565 43.613 42.059 -0.019 0.000 1.268 311 L HN 0.412 nan 8.230 nan 0.000 0.407 312 S N 3.217 118.961 115.700 0.075 0.000 2.579 312 S HA 0.078 4.549 4.470 0.002 0.000 0.275 312 S C 1.031 175.617 174.600 -0.023 0.000 1.345 312 S CA 0.045 58.266 58.200 0.034 0.000 1.031 312 S CB 0.305 63.471 63.200 -0.058 0.000 0.892 312 S HN 0.679 nan 8.310 nan 0.000 0.529 313 Y N 2.959 123.153 120.300 -0.177 0.000 2.224 313 Y HA 0.034 4.586 4.550 0.002 0.000 0.289 313 Y C 2.398 178.182 175.900 -0.193 0.000 1.146 313 Y CA 2.085 59.989 58.100 -0.326 0.000 1.182 313 Y CB -0.898 37.330 38.460 -0.388 0.000 0.983 313 Y HN 0.903 nan 8.280 nan 0.000 0.524 314 G N -0.568 108.097 108.800 -0.225 0.000 2.418 314 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 314 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 314 G C 1.306 175.989 174.900 -0.363 0.000 1.158 314 G CA 1.200 45.992 45.100 -0.512 0.000 0.771 314 G HN 0.324 nan 8.290 nan 0.000 0.545 315 D N -0.541 119.678 120.400 -0.303 0.000 2.097 315 D HA -0.128 4.513 4.640 0.002 0.000 0.195 315 D C 1.937 178.155 176.300 -0.137 0.000 0.989 315 D CA 0.848 54.752 54.000 -0.159 0.000 0.827 315 D CB -0.443 40.297 40.800 -0.100 0.000 0.966 315 D HN 0.369 nan 8.370 nan 0.000 0.456 316 Y N 1.172 121.302 120.300 -0.283 0.000 2.114 316 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 316 Y C 2.132 177.837 175.900 -0.324 0.000 1.165 316 Y CA 1.310 59.218 58.100 -0.321 0.000 1.148 316 Y CB -0.541 37.641 38.460 -0.465 0.000 0.972 316 Y HN -0.037 nan 8.280 nan 0.000 0.504 317 L N 0.741 121.673 121.223 -0.486 0.000 2.027 317 L HA -0.199 4.142 4.340 0.002 0.000 0.206 317 L C 2.367 179.066 176.870 -0.285 0.000 1.074 317 L CA 1.936 56.524 54.840 -0.420 0.000 0.745 317 L CB -1.068 40.925 42.059 -0.110 0.000 0.898 317 L HN 0.364 nan 8.230 nan 0.000 0.433 318 Q N -0.639 119.065 119.800 -0.160 0.000 2.045 318 Q HA -0.243 4.098 4.340 0.002 0.000 0.206 318 Q C 1.999 177.913 176.000 -0.144 0.000 0.991 318 Q CA 1.890 57.637 55.803 -0.094 0.000 0.851 318 Q CB -0.352 28.374 28.738 -0.019 0.000 0.911 318 Q HN 0.545 nan 8.270 nan 0.000 0.418 319 N N 0.055 118.647 118.700 -0.180 0.000 2.104 319 N HA -0.133 4.608 4.740 0.002 0.000 0.190 319 N C 1.787 177.159 175.510 -0.229 0.000 1.024 319 N CA 1.545 54.488 53.050 -0.178 0.000 0.853 319 N CB -0.698 37.689 38.487 -0.166 0.000 1.008 319 N HN 0.366 nan 8.380 nan 0.000 0.424 320 G N 0.860 109.437 108.800 -0.372 0.000 2.408 320 G HA2 -0.105 3.856 3.960 0.002 0.000 0.217 320 G HA3 -0.105 3.856 3.960 0.002 0.000 0.217 320 G C 1.653 176.391 174.900 -0.269 0.000 1.150 320 G CA 0.209 45.077 45.100 -0.387 0.000 0.776 320 G HN 0.225 nan 8.290 nan 0.000 0.542 321 L N 0.309 121.388 121.223 -0.240 0.000 2.156 321 L HA -0.024 4.317 4.340 0.002 0.000 0.208 321 L C 2.910 179.706 176.870 -0.123 0.000 1.095 321 L CA 0.201 54.937 54.840 -0.173 0.000 0.770 321 L CB -0.307 41.669 42.059 -0.138 0.000 0.914 321 L HN 0.082 nan 8.230 nan 0.000 0.439 322 V N -0.985 118.860 119.914 -0.115 0.000 2.270 322 V HA -0.163 3.958 4.120 0.002 0.000 0.245 322 V C 1.601 177.641 176.094 -0.089 0.000 1.043 322 V CA 0.981 63.229 62.300 -0.086 0.000 1.014 322 V CB -0.365 31.413 31.823 -0.075 0.000 0.645 322 V HN 0.309 nan 8.190 nan 0.000 0.447 323 S N 0.000 115.637 115.700 -0.105 0.000 2.498 323 S HA 0.000 4.471 4.470 0.002 0.000 0.327 323 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 323 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517