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 3jtx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNTLLKQLK PYPFARLHEA XQGISAPEGX EAVPLHIGEP KHPTPKVITD DATA SEQUENCE ALTASLHELE KYPLTAGLPE LRQACANWLK RRYDGLTVDA DNEILPVLGS DATA SEQUENCE REALFSFVQT VLNPXXXGIK PAIVSPNPFY QIYEGATLLG GGEIHFANCP DATA SEQUENCE APSFNPDWRS ISEEVWKRTK LVFVCSPNNP SGSVLDLDGW KEVFDLQDKY DATA SEQUENCE GFIIASDECY SEIYFDGNKP LGCLQAAAQL GRSRQKLLXF TSLSXRSNVP DATA SEQUENCE GLRSGFVAGD AELLKNFLLY RTYHGSAXSI PVQRASIAAW DDEQHVIDNR DATA SEQUENCE RLYQEKFERV IPILQQVFDV KLPDASFYIW LKVPDGDDLA FARNLWQKAA DATA SEQUENCE IQVLPGRFLA RDTEQGNPGE GYVRIALVAD VATCVKAAED IVSLYR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.905 174.900 0.008 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 T N 0.283 114.836 114.554 -0.002 0.000 2.821 3 T HA -0.032 4.320 4.350 0.002 0.000 0.267 3 T C 1.917 176.613 174.700 -0.007 0.000 1.046 3 T CA 1.185 63.282 62.100 -0.006 0.000 1.139 3 T CB -0.279 68.586 68.868 -0.005 0.000 0.871 3 T HN 0.084 nan 8.240 nan 0.000 0.454 4 L N 0.999 122.220 121.223 -0.003 0.000 2.017 4 L HA 0.173 4.514 4.340 0.002 0.000 0.208 4 L C 2.386 179.252 176.870 -0.006 0.000 1.073 4 L CA 1.488 56.327 54.840 -0.002 0.000 0.745 4 L CB -0.869 41.194 42.059 0.007 0.000 0.894 4 L HN 0.290 nan 8.230 nan 0.000 0.432 5 L N -0.700 120.520 121.223 -0.004 0.000 2.083 5 L HA -0.233 4.109 4.340 0.002 0.000 0.209 5 L C 2.556 179.407 176.870 -0.031 0.000 1.083 5 L CA 1.414 56.244 54.840 -0.016 0.000 0.752 5 L CB -0.537 41.515 42.059 -0.012 0.000 0.899 5 L HN 0.271 nan 8.230 nan 0.000 0.433 6 K N -0.672 119.712 120.400 -0.026 0.000 2.148 6 K HA -0.199 4.122 4.320 0.002 0.000 0.204 6 K C 2.169 178.747 176.600 -0.037 0.000 1.050 6 K CA 0.921 57.189 56.287 -0.032 0.000 0.942 6 K CB -0.067 32.419 32.500 -0.024 0.000 0.724 6 K HN 0.295 nan 8.250 nan 0.000 0.446 7 Q N 0.996 120.778 119.800 -0.030 0.000 2.096 7 Q HA -0.019 4.322 4.340 0.002 0.000 0.197 7 Q C 0.358 176.335 176.000 -0.037 0.000 0.964 7 Q CA 0.465 56.251 55.803 -0.029 0.000 0.838 7 Q CB 0.135 28.862 28.738 -0.018 0.000 0.906 7 Q HN 0.252 nan 8.270 nan 0.000 0.444 8 L N 2.886 124.086 121.223 -0.037 0.000 2.490 8 L HA 0.018 4.360 4.340 0.002 0.000 0.274 8 L C 0.085 176.902 176.870 -0.087 0.000 1.201 8 L CA 0.299 55.112 54.840 -0.045 0.000 0.869 8 L CB 0.289 42.326 42.059 -0.036 0.000 1.123 8 L HN -0.097 nan 8.230 nan 0.000 0.484 9 K N 4.982 125.327 120.400 -0.093 0.000 2.473 9 K HA 0.272 4.593 4.320 0.002 0.000 0.246 9 K C -1.624 174.865 176.600 -0.185 0.000 1.011 9 K CA -1.614 54.586 56.287 -0.146 0.000 0.984 9 K CB 1.278 33.696 32.500 -0.135 0.000 1.250 9 K HN 0.336 nan 8.250 nan 0.000 0.454 10 P HA -0.054 nan 4.420 nan 0.000 0.229 10 P C -0.400 176.709 177.300 -0.318 0.000 1.160 10 P CA 0.668 63.512 63.100 -0.427 0.000 0.777 10 P CB 0.264 31.526 31.700 -0.730 0.000 0.814 11 Y N -0.682 119.556 120.300 -0.104 0.000 2.646 11 Y HA 0.351 4.902 4.550 0.002 0.000 0.334 11 Y C -1.688 174.111 175.900 -0.169 0.000 1.004 11 Y CA -3.538 54.519 58.100 -0.073 0.000 1.301 11 Y CB 0.738 39.169 38.460 -0.049 0.000 1.093 11 Y HN -0.118 nan 8.280 nan 0.000 0.530 12 P HA -0.248 nan 4.420 nan 0.000 0.216 12 P C 1.858 179.161 177.300 0.005 0.000 1.153 12 P CA 1.604 64.692 63.100 -0.020 0.000 0.858 12 P CB -0.067 31.657 31.700 0.040 0.000 0.789 13 F N 0.418 120.416 119.950 0.080 0.000 2.184 13 F HA -0.199 4.331 4.527 0.005 0.000 0.301 13 F C 1.948 177.827 175.800 0.131 0.000 1.076 13 F CA 1.330 59.397 58.000 0.111 0.000 1.295 13 F CB -1.525 37.448 39.000 -0.046 0.000 1.026 13 F HN -0.106 nan 8.300 nan 0.000 0.494 14 A N 1.028 123.203 122.820 -1.074 0.000 2.019 14 A HA -0.107 4.214 4.320 0.002 0.000 0.219 14 A C 2.325 179.718 177.584 -0.319 0.000 1.164 14 A CA 1.285 52.839 52.037 -0.804 0.000 0.644 14 A CB -0.750 17.817 19.000 -0.722 0.000 0.805 14 A HN 0.522 nan 8.150 nan 0.000 0.449 15 R N -1.163 119.152 120.500 -0.309 0.000 2.235 15 R HA -0.017 4.324 4.340 0.002 0.000 0.213 15 R C 1.812 177.968 176.300 -0.240 0.000 1.059 15 R CA 0.770 56.634 56.100 -0.395 0.000 0.997 15 R CB -0.432 29.386 30.300 -0.803 0.000 0.884 15 R HN 0.469 nan 8.270 nan 0.000 0.462 16 L N 0.395 121.623 121.223 0.009 0.000 2.079 16 L HA -0.229 4.113 4.340 0.002 0.000 0.210 16 L C 2.197 179.058 176.870 -0.016 0.000 1.081 16 L CA 1.962 56.882 54.840 0.134 0.000 0.752 16 L CB -0.621 41.516 42.059 0.131 0.000 0.896 16 L HN 0.164 nan 8.230 nan 0.000 0.433 17 H N -0.357 118.635 119.070 -0.130 0.000 2.290 17 H HA -0.170 4.386 4.556 0.001 0.000 0.298 17 H C 2.177 177.438 175.328 -0.110 0.000 1.087 17 H CA 2.327 58.283 56.048 -0.154 0.000 1.291 17 H CB 0.016 29.703 29.762 -0.125 0.000 1.369 17 H HN 0.463 nan 8.280 nan 0.000 0.492 18 E N 0.328 120.466 120.200 -0.104 0.000 2.097 18 E HA -0.124 4.228 4.350 0.002 0.000 0.196 18 E C 1.156 177.691 176.600 -0.108 0.000 1.000 18 E CA 0.572 56.898 56.400 -0.123 0.000 0.804 18 E CB -0.160 29.490 29.700 -0.083 0.000 0.740 18 E HN 0.545 nan 8.360 nan 0.000 0.454 22 G N 0.815 109.600 108.800 -0.025 0.000 2.160 22 G HA2 -0.148 3.814 3.960 0.002 0.000 0.251 22 G HA3 -0.148 3.814 3.960 0.002 0.000 0.251 22 G C 0.215 175.149 174.900 0.057 0.000 1.008 22 G CA 0.480 45.593 45.100 0.021 0.000 0.724 22 G HN 1.466 nan 8.290 nan 0.000 0.514 23 I N 1.112 121.745 120.570 0.104 0.000 2.362 23 I HA 0.457 4.629 4.170 0.002 0.000 0.289 23 I C 0.376 176.669 176.117 0.294 0.000 0.994 23 I CA -0.534 60.868 61.300 0.172 0.000 1.158 23 I CB 1.941 40.078 38.000 0.227 0.000 1.315 23 I HN 0.047 nan 8.210 nan 0.000 0.451 24 S N 3.973 119.756 115.700 0.139 0.000 2.578 24 S HA 0.721 5.193 4.470 0.002 0.000 0.283 24 S C 0.133 174.585 174.600 -0.245 0.000 1.195 24 S CA -0.602 57.645 58.200 0.078 0.000 1.050 24 S CB 1.580 64.797 63.200 0.027 0.000 1.012 24 S HN 0.679 nan 8.310 nan 0.000 0.511 25 A N 3.625 126.102 122.820 -0.572 0.000 2.332 25 A HA 0.606 4.928 4.320 0.002 0.000 0.258 25 A C -2.407 174.924 177.584 -0.422 0.000 1.087 25 A CA -1.267 50.221 52.037 -0.916 0.000 0.802 25 A CB -0.708 17.458 19.000 -1.391 0.000 1.042 25 A HN 0.556 nan 8.150 nan 0.000 0.489 26 P HA 0.082 nan 4.420 nan 0.000 0.267 26 P C -0.115 177.092 177.300 -0.156 0.000 1.200 26 P CA -0.171 62.808 63.100 -0.202 0.000 0.772 26 P CB 0.348 31.944 31.700 -0.173 0.000 0.855 27 E N 1.673 121.811 120.200 -0.103 0.000 2.452 27 E HA 0.265 4.617 4.350 0.002 0.000 0.261 27 E C 0.596 177.155 176.600 -0.068 0.000 0.987 27 E CA 0.505 56.862 56.400 -0.072 0.000 0.926 27 E CB -0.243 29.426 29.700 -0.051 0.000 0.934 27 E HN 0.703 nan 8.360 nan 0.000 0.452 31 A N 2.498 125.365 122.820 0.078 0.000 2.531 31 A HA 0.350 4.672 4.320 0.002 0.000 0.236 31 A C -0.135 177.535 177.584 0.142 0.000 1.062 31 A CA -0.020 52.123 52.037 0.175 0.000 0.760 31 A CB 0.448 19.646 19.000 0.329 0.000 0.995 31 A HN 0.292 nan 8.150 nan 0.000 0.501 32 V N 5.596 125.603 119.914 0.155 0.000 2.293 32 V HA 0.314 4.436 4.120 0.002 0.000 0.275 32 V C -2.180 174.005 176.094 0.152 0.000 1.021 32 V CA -1.255 61.116 62.300 0.118 0.000 0.815 32 V CB 1.323 33.197 31.823 0.085 0.000 1.025 32 V HN 0.830 nan 8.190 nan 0.000 0.448 33 P HA 0.302 nan 4.420 nan 0.000 0.266 33 P C 0.129 177.584 177.300 0.257 0.000 1.586 33 P CA -0.012 63.259 63.100 0.285 0.000 1.088 33 P CB 0.767 32.611 31.700 0.240 0.000 1.584 34 L N 2.713 124.111 121.223 0.293 0.000 2.728 34 L HA 0.115 4.457 4.340 0.002 0.000 0.238 34 L C 1.988 179.029 176.870 0.285 0.000 1.143 34 L CA -0.089 54.878 54.840 0.212 0.000 0.937 34 L CB -0.570 41.580 42.059 0.151 0.000 1.225 34 L HN 0.413 nan 8.230 nan 0.000 0.507 35 H N -0.591 118.549 119.070 0.116 0.000 2.563 35 H HA 0.284 4.842 4.556 0.002 0.000 0.264 35 H C 0.648 176.076 175.328 0.167 0.000 0.957 35 H CA -0.360 55.782 56.048 0.156 0.000 1.173 35 H CB 0.074 29.935 29.762 0.166 0.000 1.420 35 H HN 0.219 nan 8.280 nan 0.000 0.551 36 I N 1.338 121.752 120.570 -0.259 0.000 2.392 36 I HA 0.307 4.479 4.170 0.002 0.000 0.295 36 I C 0.775 176.905 176.117 0.023 0.000 0.985 36 I CA -0.810 60.303 61.300 -0.311 0.000 1.221 36 I CB 2.048 39.649 38.000 -0.665 0.000 1.366 36 I HN 0.187 nan 8.210 nan 0.000 0.467 37 G N 5.402 114.296 108.800 0.156 0.000 3.939 37 G HA2 0.396 4.358 3.960 0.002 0.000 0.268 37 G HA3 0.396 4.358 3.960 0.002 0.000 0.268 37 G C -0.167 174.962 174.900 0.381 0.000 1.172 37 G CA -0.122 45.263 45.100 0.474 0.000 1.614 37 G HN 0.699 nan 8.290 nan 0.000 0.639 38 E N 0.947 121.254 120.200 0.177 0.000 2.343 38 E HA 0.290 4.641 4.350 0.002 0.000 0.278 38 E C -2.658 173.880 176.600 -0.104 0.000 0.910 38 E CA -1.764 54.678 56.400 0.070 0.000 0.757 38 E CB 2.989 32.650 29.700 -0.064 0.000 1.218 38 E HN 0.137 nan 8.360 nan 0.000 0.435 39 P HA 0.161 nan 4.420 nan 0.000 0.274 39 P C -0.426 176.737 177.300 -0.227 0.000 1.246 39 P CA -0.311 62.637 63.100 -0.253 0.000 0.795 39 P CB 1.125 32.785 31.700 -0.066 0.000 1.006 40 K N -0.592 119.624 120.400 -0.307 0.000 2.533 40 K HA 0.150 4.471 4.320 0.002 0.000 0.202 40 K C 0.126 176.692 176.600 -0.057 0.000 1.096 40 K CA -0.175 56.011 56.287 -0.169 0.000 1.056 40 K CB 0.255 32.667 32.500 -0.148 0.000 0.890 40 K HN 0.616 nan 8.250 nan 0.000 0.552 41 H N 1.889 120.904 119.070 -0.091 0.000 2.505 41 H HA 0.166 4.724 4.556 0.003 0.000 0.351 41 H C -2.143 173.150 175.328 -0.059 0.000 1.151 41 H CA -2.060 53.932 56.048 -0.094 0.000 1.339 41 H CB 0.652 30.340 29.762 -0.124 0.000 1.483 41 H HN -0.011 nan 8.280 nan 0.000 0.558 42 P HA 0.025 nan 4.420 nan 0.000 0.276 42 P C -0.418 176.890 177.300 0.012 0.000 1.244 42 P CA -0.523 62.588 63.100 0.019 0.000 0.801 42 P CB 0.683 32.380 31.700 -0.005 0.000 1.006 43 T N 3.867 118.413 114.554 -0.013 0.000 2.888 43 T HA 0.220 4.571 4.350 0.002 0.000 0.301 43 T C -1.782 172.884 174.700 -0.056 0.000 1.001 43 T CA -0.413 61.664 62.100 -0.038 0.000 1.147 43 T CB -0.576 68.263 68.868 -0.049 0.000 0.931 43 T HN 0.421 nan 8.240 nan 0.000 0.541 44 P HA 0.240 nan 4.420 nan 0.000 0.278 44 P C 0.603 177.830 177.300 -0.122 0.000 1.238 44 P CA -0.610 62.422 63.100 -0.113 0.000 0.794 44 P CB 1.113 32.683 31.700 -0.216 0.000 0.955 45 K N 1.615 121.965 120.400 -0.083 0.000 2.147 45 K HA -0.095 4.226 4.320 0.002 0.000 0.205 45 K C 1.674 178.227 176.600 -0.079 0.000 1.049 45 K CA 0.866 57.113 56.287 -0.067 0.000 0.936 45 K CB -0.365 32.110 32.500 -0.041 0.000 0.722 45 K HN 0.164 nan 8.250 nan 0.000 0.446 46 V N 1.320 121.173 119.914 -0.101 0.000 2.469 46 V HA -0.238 3.884 4.120 0.002 0.000 0.251 46 V C 1.874 177.900 176.094 -0.113 0.000 1.064 46 V CA 1.744 63.988 62.300 -0.094 0.000 1.066 46 V CB -0.190 31.580 31.823 -0.088 0.000 0.667 46 V HN 0.339 nan 8.190 nan 0.000 0.461 47 I N 0.328 120.797 120.570 -0.169 0.000 2.277 47 I HA -0.145 4.027 4.170 0.002 0.000 0.243 47 I C 2.658 178.720 176.117 -0.092 0.000 1.094 47 I CA 1.761 62.971 61.300 -0.150 0.000 1.393 47 I CB -0.806 37.070 38.000 -0.207 0.000 1.078 47 I HN 0.488 nan 8.210 nan 0.000 0.417 48 T N -2.124 112.379 114.554 -0.084 0.000 2.821 48 T HA -0.144 4.207 4.350 0.002 0.000 0.267 48 T C 1.530 176.206 174.700 -0.040 0.000 1.046 48 T CA 1.203 63.269 62.100 -0.056 0.000 1.139 48 T CB -0.423 68.415 68.868 -0.050 0.000 0.871 48 T HN 0.146 nan 8.240 nan 0.000 0.454 49 D N 2.184 122.559 120.400 -0.041 0.000 2.104 49 D HA -0.023 4.618 4.640 0.002 0.000 0.194 49 D C 2.473 178.760 176.300 -0.020 0.000 0.994 49 D CA 1.676 55.659 54.000 -0.027 0.000 0.830 49 D CB -0.710 40.074 40.800 -0.026 0.000 0.959 49 D HN 0.570 nan 8.370 nan 0.000 0.452 50 A N 0.461 123.267 122.820 -0.025 0.000 1.898 50 A HA -0.093 4.228 4.320 0.002 0.000 0.216 50 A C 2.327 179.906 177.584 -0.008 0.000 1.181 50 A CA 0.795 52.824 52.037 -0.013 0.000 0.620 50 A CB -0.784 18.208 19.000 -0.014 0.000 0.819 50 A HN 0.252 nan 8.150 nan 0.000 0.442 51 L N -0.676 120.537 121.223 -0.016 0.000 1.970 51 L HA -0.190 4.152 4.340 0.002 0.000 0.212 51 L C 2.766 179.634 176.870 -0.005 0.000 1.071 51 L CA 2.213 57.046 54.840 -0.011 0.000 0.751 51 L CB -0.567 41.480 42.059 -0.020 0.000 0.889 51 L HN 0.389 nan 8.230 nan 0.000 0.432 52 T N -0.174 114.375 114.554 -0.009 0.000 2.699 52 T HA -0.244 4.108 4.350 0.002 0.000 0.268 52 T C 1.760 176.463 174.700 0.005 0.000 1.036 52 T CA 1.386 63.484 62.100 -0.003 0.000 1.147 52 T CB -0.382 68.482 68.868 -0.007 0.000 0.862 52 T HN 0.548 nan 8.240 nan 0.000 0.446 53 A N 1.345 124.167 122.820 0.003 0.000 2.070 53 A HA -0.039 4.282 4.320 0.002 0.000 0.220 53 A C 2.269 179.863 177.584 0.017 0.000 1.159 53 A CA 1.762 53.803 52.037 0.007 0.000 0.656 53 A CB -0.421 18.581 19.000 0.002 0.000 0.800 53 A HN 0.592 nan 8.150 nan 0.000 0.453 54 S N -1.369 114.343 115.700 0.021 0.000 2.593 54 S HA 0.325 4.796 4.470 0.002 0.000 0.236 54 S C 1.201 175.830 174.600 0.048 0.000 0.991 54 S CA -0.133 58.087 58.200 0.034 0.000 0.963 54 S CB -0.347 62.869 63.200 0.026 0.000 0.865 54 S HN 0.376 nan 8.310 nan 0.000 0.488 55 L N 1.138 122.387 121.223 0.043 0.000 2.265 55 L HA -0.079 4.263 4.340 0.002 0.000 0.215 55 L C 2.857 179.753 176.870 0.042 0.000 1.117 55 L CA 1.250 56.108 54.840 0.029 0.000 0.782 55 L CB -0.697 41.370 42.059 0.014 0.000 0.914 55 L HN 0.534 nan 8.230 nan 0.000 0.441 56 H N 1.108 120.169 119.070 -0.014 0.000 2.460 56 H HA -0.185 4.372 4.556 0.002 0.000 0.297 56 H C 1.513 176.831 175.328 -0.018 0.000 1.103 56 H CA 1.468 57.507 56.048 -0.015 0.000 1.292 56 H CB 0.305 30.061 29.762 -0.010 0.000 1.376 56 H HN 0.494 nan 8.280 nan 0.000 0.531 57 E N 0.389 120.649 120.200 0.100 0.000 2.511 57 E HA -0.043 4.309 4.350 0.002 0.000 0.196 57 E C 2.194 178.782 176.600 -0.020 0.000 1.066 57 E CA -0.186 56.245 56.400 0.052 0.000 0.871 57 E CB 0.158 29.892 29.700 0.057 0.000 0.863 57 E HN 0.501 nan 8.360 nan 0.000 0.520 58 L N 1.244 122.435 121.223 -0.053 0.000 2.265 58 L HA -0.194 4.147 4.340 0.002 0.000 0.215 58 L C 2.441 179.232 176.870 -0.132 0.000 1.117 58 L CA 1.192 55.979 54.840 -0.088 0.000 0.782 58 L CB -0.553 41.454 42.059 -0.086 0.000 0.914 58 L HN 0.247 nan 8.230 nan 0.000 0.441 59 E N -0.287 119.827 120.200 -0.144 0.000 2.409 59 E HA -0.074 4.277 4.350 0.002 0.000 0.198 59 E C 0.292 176.819 176.600 -0.122 0.000 1.024 59 E CA 0.341 56.650 56.400 -0.151 0.000 0.861 59 E CB 0.111 29.703 29.700 -0.179 0.000 0.788 59 E HN 0.082 nan 8.360 nan 0.000 0.521 60 K N 0.534 120.876 120.400 -0.096 0.000 2.207 60 K HA 0.278 4.599 4.320 0.002 0.000 0.255 60 K C -1.287 175.263 176.600 -0.082 0.000 0.941 60 K CA -0.761 55.498 56.287 -0.047 0.000 0.825 60 K CB 0.882 33.390 32.500 0.013 0.000 1.119 60 K HN 0.138 nan 8.250 nan 0.000 0.430 61 Y N 3.441 123.736 120.300 -0.008 0.000 2.465 61 Y HA 0.200 4.751 4.550 0.002 0.000 0.331 61 Y C -1.275 174.622 175.900 -0.005 0.000 1.102 61 Y CA -1.471 56.623 58.100 -0.010 0.000 1.358 61 Y CB 0.368 38.819 38.460 -0.016 0.000 1.213 61 Y HN 0.481 nan 8.280 nan 0.000 0.525 62 P HA 0.190 nan 4.420 nan 0.000 0.277 62 P C -0.793 176.563 177.300 0.094 0.000 1.240 62 P CA -0.351 62.810 63.100 0.102 0.000 0.798 62 P CB 1.305 33.050 31.700 0.074 0.000 0.979 63 L N 1.555 122.812 121.223 0.057 0.000 2.395 63 L HA 0.122 4.463 4.340 0.002 0.000 0.269 63 L C 1.909 178.795 176.870 0.027 0.000 1.133 63 L CA -0.233 54.624 54.840 0.029 0.000 0.812 63 L CB 0.190 42.261 42.059 0.019 0.000 1.125 63 L HN 0.421 nan 8.230 nan 0.000 0.452 64 T N 1.116 115.676 114.554 0.010 0.000 2.788 64 T HA -0.182 4.169 4.350 0.002 0.000 0.268 64 T C 1.688 176.398 174.700 0.017 0.000 1.044 64 T CA 1.505 63.613 62.100 0.013 0.000 1.139 64 T CB -0.030 68.835 68.868 -0.005 0.000 0.867 64 T HN 0.763 nan 8.240 nan 0.000 0.454 65 A N 0.721 123.549 122.820 0.013 0.000 2.119 65 A HA 0.482 4.804 4.320 0.002 0.000 0.217 65 A C 1.415 179.011 177.584 0.020 0.000 1.153 65 A CA 0.848 52.894 52.037 0.015 0.000 0.692 65 A CB -0.964 18.043 19.000 0.012 0.000 0.799 65 A HN 0.884 nan 8.150 nan 0.000 0.458 66 G N -1.753 107.064 108.800 0.027 0.000 2.781 66 G HA2 -0.113 3.848 3.960 0.002 0.000 0.683 66 G HA3 -0.113 3.848 3.960 0.002 0.000 0.683 66 G C -0.388 174.527 174.900 0.024 0.000 1.390 66 G CA -0.398 44.722 45.100 0.033 0.000 0.850 66 G HN 0.635 nan 8.290 nan 0.000 0.557 67 L N 1.528 122.768 121.223 0.028 0.000 2.456 67 L HA 0.193 4.534 4.340 0.002 0.000 0.272 67 L C -0.706 176.171 176.870 0.011 0.000 1.189 67 L CA -1.313 53.540 54.840 0.022 0.000 0.846 67 L CB 1.026 43.102 42.059 0.028 0.000 1.111 67 L HN 0.421 nan 8.230 nan 0.000 0.475 68 P HA -0.232 nan 4.420 nan 0.000 0.216 68 P C 1.172 178.468 177.300 -0.006 0.000 1.154 68 P CA 1.244 64.342 63.100 -0.004 0.000 0.865 68 P CB 0.032 31.732 31.700 -0.001 0.000 0.789 69 E N -0.384 119.819 120.200 0.006 0.000 2.204 69 E HA -0.150 4.202 4.350 0.002 0.000 0.194 69 E C 1.925 178.533 176.600 0.015 0.000 0.989 69 E CA 0.914 57.321 56.400 0.011 0.000 0.824 69 E CB -1.214 28.499 29.700 0.021 0.000 0.756 69 E HN 0.212 nan 8.360 nan 0.000 0.477 70 L N 1.432 122.665 121.223 0.018 0.000 2.044 70 L HA -0.014 4.327 4.340 0.002 0.000 0.205 70 L C 2.515 179.355 176.870 -0.050 0.000 1.075 70 L CA 1.567 56.421 54.840 0.023 0.000 0.747 70 L CB -0.361 41.729 42.059 0.053 0.000 0.903 70 L HN -0.112 nan 8.230 nan 0.000 0.435 71 R N -0.902 119.558 120.500 -0.066 0.000 2.120 71 R HA -0.193 4.149 4.340 0.002 0.000 0.234 71 R C 2.284 178.490 176.300 -0.156 0.000 1.123 71 R CA 1.423 57.442 56.100 -0.134 0.000 0.975 71 R CB -0.305 29.941 30.300 -0.091 0.000 0.866 71 R HN 0.411 nan 8.270 nan 0.000 0.446 72 Q N 0.518 120.266 119.800 -0.087 0.000 2.123 72 Q HA -0.020 4.322 4.340 0.002 0.000 0.199 72 Q C 1.877 177.840 176.000 -0.061 0.000 0.966 72 Q CA 1.727 57.489 55.803 -0.068 0.000 0.845 72 Q CB -0.128 28.592 28.738 -0.030 0.000 0.907 72 Q HN 0.318 nan 8.270 nan 0.000 0.439 73 A N -0.612 122.184 122.820 -0.040 0.000 1.902 73 A HA -0.204 4.118 4.320 0.002 0.000 0.217 73 A C 2.385 179.922 177.584 -0.078 0.000 1.181 73 A CA 1.547 53.593 52.037 0.015 0.000 0.623 73 A CB -1.100 17.958 19.000 0.097 0.000 0.818 73 A HN 0.588 nan 8.150 nan 0.000 0.443 74 C N -1.049 118.048 119.300 -0.338 0.000 2.432 74 C HA 0.069 4.530 4.460 0.002 0.000 0.277 74 C C 3.320 178.066 174.990 -0.408 0.000 1.249 74 C CA 0.713 59.289 59.018 -0.737 0.000 1.725 74 C CB -1.394 25.554 27.740 -1.320 0.000 2.028 74 C HN 0.710 nan 8.230 nan 0.000 0.477 75 A N 1.537 124.189 122.820 -0.281 0.000 1.908 75 A HA -0.194 4.127 4.320 0.002 0.000 0.218 75 A C 1.900 179.451 177.584 -0.055 0.000 1.181 75 A CA 2.086 54.034 52.037 -0.149 0.000 0.627 75 A CB -0.619 18.310 19.000 -0.119 0.000 0.818 75 A HN 0.649 nan 8.150 nan 0.000 0.445 76 N N -1.380 117.310 118.700 -0.018 0.000 2.120 76 N HA -0.188 4.553 4.740 0.002 0.000 0.188 76 N C 1.401 176.958 175.510 0.078 0.000 1.024 76 N CA 1.530 54.598 53.050 0.030 0.000 0.852 76 N CB -0.644 37.877 38.487 0.056 0.000 1.003 76 N HN 0.787 nan 8.380 nan 0.000 0.424 77 W N 2.008 123.286 121.300 -0.037 0.000 2.335 77 W HA -0.050 4.612 4.660 0.002 0.000 0.311 77 W C 1.914 178.451 176.519 0.030 0.000 1.213 77 W CA 1.100 58.463 57.345 0.030 0.000 1.274 77 W CB -0.518 28.988 29.460 0.076 0.000 1.148 77 W HN -0.015 nan 8.180 nan 0.000 0.498 78 L N 0.683 121.910 121.223 0.007 0.000 2.042 78 L HA -0.258 4.083 4.340 0.002 0.000 0.210 78 L C 2.650 179.449 176.870 -0.119 0.000 1.076 78 L CA 1.998 56.799 54.840 -0.066 0.000 0.749 78 L CB -0.966 41.161 42.059 0.112 0.000 0.893 78 L HN -0.026 nan 8.230 nan 0.000 0.432 79 K N 0.036 120.381 120.400 -0.092 0.000 2.057 79 K HA -0.163 4.159 4.320 0.002 0.000 0.207 79 K C 2.321 178.839 176.600 -0.136 0.000 1.049 79 K CA 1.188 57.427 56.287 -0.081 0.000 0.931 79 K CB 0.060 32.529 32.500 -0.051 0.000 0.714 79 K HN 0.194 nan 8.250 nan 0.000 0.440 80 R N -0.140 120.247 120.500 -0.189 0.000 2.075 80 R HA -0.119 4.222 4.340 0.002 0.000 0.232 80 R C 2.425 178.518 176.300 -0.346 0.000 1.126 80 R CA 1.407 57.381 56.100 -0.210 0.000 0.963 80 R CB -0.181 30.024 30.300 -0.159 0.000 0.858 80 R HN 0.052 nan 8.270 nan 0.000 0.435 81 R N 0.069 120.186 120.500 -0.638 0.000 2.127 81 R HA -0.061 4.280 4.340 0.002 0.000 0.217 81 R C 0.253 176.014 176.300 -0.898 0.000 1.074 81 R CA 1.324 56.868 56.100 -0.926 0.000 0.991 81 R CB 0.066 29.340 30.300 -1.710 0.000 0.895 81 R HN 0.160 nan 8.270 nan 0.000 0.450 82 Y N 0.914 121.039 120.300 -0.293 0.000 2.781 82 Y HA 0.280 4.831 4.550 0.002 0.000 0.326 82 Y C -0.470 175.346 175.900 -0.140 0.000 1.019 82 Y CA -1.005 56.980 58.100 -0.191 0.000 1.372 82 Y CB -0.089 38.265 38.460 -0.176 0.000 1.260 82 Y HN 0.122 nan 8.280 nan 0.000 0.546 83 D N 1.194 121.552 120.400 -0.069 0.000 2.697 83 D HA -0.192 4.450 4.640 0.002 0.000 0.235 83 D C 1.244 177.525 176.300 -0.031 0.000 1.167 83 D CA 1.727 55.697 54.000 -0.049 0.000 0.656 83 D CB -1.022 39.760 40.800 -0.030 0.000 1.025 83 D HN 0.828 nan 8.370 nan 0.000 0.419 84 G N -0.909 107.867 108.800 -0.040 0.000 2.175 84 G HA2 -0.296 3.666 3.960 0.002 0.000 0.244 84 G HA3 -0.296 3.666 3.960 0.002 0.000 0.244 84 G C 0.348 175.232 174.900 -0.028 0.000 0.982 84 G CA -0.018 45.062 45.100 -0.033 0.000 0.641 84 G HN 0.844 nan 8.290 nan 0.000 0.527 85 L N 2.625 123.840 121.223 -0.013 0.000 2.667 85 L HA 0.428 4.769 4.340 0.002 0.000 0.278 85 L C 0.495 177.346 176.870 -0.031 0.000 1.217 85 L CA 1.304 56.132 54.840 -0.020 0.000 0.935 85 L CB 0.327 42.390 42.059 0.006 0.000 1.193 85 L HN 0.177 nan 8.230 nan 0.000 0.493 86 T N 5.314 119.842 114.554 -0.043 0.000 2.770 86 T HA 0.541 4.892 4.350 0.002 0.000 0.297 86 T C -0.433 174.235 174.700 -0.053 0.000 0.997 86 T CA -0.420 61.654 62.100 -0.045 0.000 0.949 86 T CB 0.835 69.678 68.868 -0.042 0.000 0.941 86 T HN 0.338 nan 8.240 nan 0.000 0.457 87 V N 3.232 123.113 119.914 -0.055 0.000 2.540 87 V HA 0.355 4.477 4.120 0.002 0.000 0.302 87 V C -0.238 175.816 176.094 -0.066 0.000 1.035 87 V CA -1.037 61.225 62.300 -0.063 0.000 0.873 87 V CB 2.067 33.852 31.823 -0.064 0.000 0.992 87 V HN 0.765 nan 8.190 nan 0.000 0.428 88 D N 3.457 123.820 120.400 -0.061 0.000 2.325 88 D HA 0.361 5.002 4.640 0.002 0.000 0.251 88 D C 0.994 177.256 176.300 -0.063 0.000 1.196 88 D CA 0.238 54.205 54.000 -0.055 0.000 0.866 88 D CB 2.007 42.781 40.800 -0.043 0.000 1.101 88 D HN 0.622 nan 8.370 nan 0.000 0.476 89 A N 4.316 127.094 122.820 -0.069 0.000 2.024 89 A HA -0.187 4.134 4.320 0.002 0.000 0.220 89 A C 1.631 179.182 177.584 -0.055 0.000 1.164 89 A CA 1.196 53.185 52.037 -0.080 0.000 0.643 89 A CB -0.076 18.878 19.000 -0.077 0.000 0.806 89 A HN 0.579 nan 8.150 nan 0.000 0.451 90 D N -0.806 119.571 120.400 -0.039 0.000 2.269 90 D HA -0.053 4.588 4.640 0.002 0.000 0.208 90 D C 1.038 177.327 176.300 -0.019 0.000 0.963 90 D CA 1.384 55.369 54.000 -0.025 0.000 0.864 90 D CB -0.157 40.631 40.800 -0.020 0.000 0.936 90 D HN 0.695 nan 8.370 nan 0.000 0.505 91 N N -1.058 117.628 118.700 -0.023 0.000 2.149 91 N HA 0.074 4.815 4.740 0.002 0.000 0.229 91 N C 0.575 176.077 175.510 -0.014 0.000 1.284 91 N CA -0.118 52.924 53.050 -0.012 0.000 0.864 91 N CB 1.144 39.623 38.487 -0.013 0.000 1.169 91 N HN -0.077 nan 8.380 nan 0.000 0.478 92 E N 0.456 120.637 120.200 -0.031 0.000 2.538 92 E HA 0.301 4.652 4.350 0.002 0.000 0.207 92 E C -0.567 176.008 176.600 -0.041 0.000 1.002 92 E CA 0.214 56.592 56.400 -0.037 0.000 0.952 92 E CB 1.243 30.913 29.700 -0.050 0.000 1.031 92 E HN 0.258 nan 8.360 nan 0.000 0.476 93 I N 1.776 122.319 120.570 -0.045 0.000 2.534 93 I HA 0.339 4.511 4.170 0.002 0.000 0.288 93 I C -0.912 175.197 176.117 -0.014 0.000 1.077 93 I CA -0.674 60.592 61.300 -0.055 0.000 1.051 93 I CB 1.921 39.814 38.000 -0.179 0.000 1.234 93 I HN -0.148 nan 8.210 nan 0.000 0.425 94 L N 7.353 128.601 121.223 0.042 0.000 2.362 94 L HA 0.567 4.908 4.340 0.002 0.000 0.275 94 L C -2.420 174.518 176.870 0.114 0.000 0.998 94 L CA -1.873 53.002 54.840 0.058 0.000 0.820 94 L CB 2.477 44.572 42.059 0.059 0.000 1.270 94 L HN 0.259 nan 8.230 nan 0.000 0.415 95 P HA 0.188 nan 4.420 nan 0.000 0.275 95 P C -0.997 176.402 177.300 0.165 0.000 1.228 95 P CA -0.195 63.004 63.100 0.165 0.000 0.786 95 P CB 1.481 33.258 31.700 0.129 0.000 0.927 96 V N -0.231 119.809 119.914 0.211 0.000 3.078 96 V HA 0.440 4.561 4.120 0.002 0.000 0.311 96 V C 0.022 176.238 176.094 0.204 0.000 1.138 96 V CA -1.075 61.352 62.300 0.212 0.000 1.007 96 V CB 1.946 33.932 31.823 0.272 0.000 1.045 96 V HN 0.258 nan 8.190 nan 0.000 0.432 97 L N 3.763 125.104 121.223 0.196 0.000 2.648 97 L HA 0.666 5.008 4.340 0.002 0.000 0.238 97 L C 1.013 177.982 176.870 0.165 0.000 1.316 97 L CA 0.474 55.410 54.840 0.160 0.000 1.241 97 L CB -0.641 41.499 42.059 0.134 0.000 1.499 97 L HN 1.350 nan 8.230 nan 0.000 0.411 98 G N 0.520 109.422 108.800 0.171 0.000 2.705 98 G HA2 -0.238 3.724 3.960 0.002 0.000 0.686 98 G HA3 -0.238 3.724 3.960 0.002 0.000 0.686 98 G C 0.605 175.640 174.900 0.225 0.000 1.285 98 G CA -0.165 45.036 45.100 0.168 0.000 0.800 98 G HN 0.522 nan 8.290 nan 0.000 0.611 99 S N 0.881 116.711 115.700 0.218 0.000 2.423 99 S HA -0.120 4.351 4.470 0.002 0.000 0.231 99 S C 2.159 176.944 174.600 0.309 0.000 1.014 99 S CA 1.530 59.904 58.200 0.291 0.000 0.965 99 S CB -0.111 63.234 63.200 0.243 0.000 0.785 99 S HN 1.035 nan 8.310 nan 0.000 0.495 100 R N 2.175 122.838 120.500 0.273 0.000 2.097 100 R HA -0.233 4.108 4.340 0.002 0.000 0.236 100 R C 2.400 178.896 176.300 0.327 0.000 1.135 100 R CA 2.259 58.531 56.100 0.285 0.000 0.934 100 R CB -0.516 29.922 30.300 0.229 0.000 0.846 100 R HN 0.707 nan 8.270 nan 0.000 0.431 101 E N 0.289 120.680 120.200 0.320 0.000 2.118 101 E HA -0.157 4.195 4.350 0.002 0.000 0.195 101 E C 1.740 178.654 176.600 0.522 0.000 0.992 101 E CA 1.521 58.163 56.400 0.404 0.000 0.804 101 E CB -0.433 29.486 29.700 0.364 0.000 0.741 101 E HN 0.449 nan 8.360 nan 0.000 0.458 102 A N 1.155 124.281 122.820 0.510 0.000 1.873 102 A HA -0.033 4.288 4.320 0.002 0.000 0.215 102 A C 2.331 180.304 177.584 0.649 0.000 1.186 102 A CA 1.426 53.870 52.037 0.678 0.000 0.616 102 A CB -0.799 18.624 19.000 0.704 0.000 0.823 102 A HN 0.283 nan 8.150 nan 0.000 0.442 103 L N -2.137 119.300 121.223 0.357 0.000 2.046 103 L HA -0.137 4.204 4.340 0.002 0.000 0.208 103 L C 2.466 179.504 176.870 0.279 0.000 1.077 103 L CA 1.637 56.526 54.840 0.081 0.000 0.747 103 L CB -0.537 41.557 42.059 0.060 0.000 0.896 103 L HN 0.508 nan 8.230 nan 0.000 0.432 104 F N 0.921 121.008 119.950 0.228 0.000 2.075 104 F HA -0.294 4.235 4.527 0.002 0.000 0.297 104 F C 2.864 178.778 175.800 0.190 0.000 1.113 104 F CA 1.865 59.986 58.000 0.202 0.000 1.218 104 F CB -0.306 38.813 39.000 0.199 0.000 0.984 104 F HN 0.140 nan 8.300 nan 0.000 0.472 105 S N -0.060 115.892 115.700 0.421 0.000 2.383 105 S HA -0.258 4.213 4.470 0.002 0.000 0.227 105 S C 2.037 176.656 174.600 0.032 0.000 1.026 105 S CA 1.086 59.429 58.200 0.239 0.000 0.981 105 S CB -1.596 61.720 63.200 0.193 0.000 0.818 105 S HN 0.446 nan 8.310 nan 0.000 0.472 106 F N 2.811 122.736 119.950 -0.042 0.000 2.126 106 F HA -0.056 4.472 4.527 0.002 0.000 0.299 106 F C 2.295 177.893 175.800 -0.337 0.000 1.096 106 F CA 1.142 58.861 58.000 -0.468 0.000 1.255 106 F CB -0.626 38.098 39.000 -0.460 0.000 0.997 106 F HN 0.052 nan 8.300 nan 0.000 0.479 107 V N 0.467 120.232 119.914 -0.249 0.000 2.332 107 V HA -0.335 3.787 4.120 0.002 0.000 0.248 107 V C 2.482 178.326 176.094 -0.417 0.000 1.055 107 V CA 1.989 64.100 62.300 -0.315 0.000 1.038 107 V CB -0.791 30.951 31.823 -0.134 0.000 0.651 107 V HN 0.340 nan 8.190 nan 0.000 0.450 108 Q N 0.388 119.919 119.800 -0.447 0.000 2.096 108 Q HA -0.202 4.140 4.340 0.002 0.000 0.204 108 Q C 2.508 178.273 176.000 -0.393 0.000 0.982 108 Q CA 2.407 57.981 55.803 -0.382 0.000 0.850 108 Q CB -1.282 27.286 28.738 -0.284 0.000 0.901 108 Q HN 0.857 nan 8.270 nan 0.000 0.422 109 T N -2.170 112.035 114.554 -0.582 0.000 2.915 109 T HA -0.031 4.320 4.350 0.002 0.000 0.269 109 T C 1.951 176.364 174.700 -0.478 0.000 1.071 109 T CA 1.106 62.862 62.100 -0.572 0.000 1.132 109 T CB -0.339 68.110 68.868 -0.699 0.000 0.878 109 T HN 0.041 nan 8.240 nan 0.000 0.479 110 V N 0.959 120.529 119.914 -0.572 0.000 2.591 110 V HA 0.271 4.393 4.120 0.002 0.000 0.249 110 V C 1.334 177.267 176.094 -0.269 0.000 1.053 110 V CA 0.700 62.736 62.300 -0.441 0.000 1.068 110 V CB -0.497 31.020 31.823 -0.510 0.000 0.689 110 V HN 0.483 nan 8.190 nan 0.000 0.462 111 L N 1.405 122.478 121.223 -0.250 0.000 2.276 111 L HA 0.543 4.885 4.340 0.002 0.000 0.286 111 L C 0.404 177.195 176.870 -0.133 0.000 1.061 111 L CA 0.493 55.231 54.840 -0.170 0.000 0.807 111 L CB 0.529 42.491 42.059 -0.162 0.000 1.177 111 L HN 0.285 nan 8.230 nan 0.000 0.429 112 N N 3.179 121.820 118.700 -0.097 0.000 2.651 112 N HA 0.419 5.160 4.740 0.002 0.000 0.277 112 N C -1.827 173.653 175.510 -0.050 0.000 1.787 112 N CA -0.916 52.093 53.050 -0.069 0.000 0.818 112 N CB -0.269 38.178 38.487 -0.066 0.000 1.316 112 N HN 0.460 nan 8.380 nan 0.000 0.503 118 I N 2.051 122.611 120.570 -0.016 0.000 2.325 118 I HA 0.478 4.649 4.170 0.002 0.000 0.291 118 I C 0.367 176.469 176.117 -0.025 0.000 1.019 118 I CA -1.181 60.108 61.300 -0.019 0.000 1.302 118 I CB 1.037 39.027 38.000 -0.018 0.000 1.401 118 I HN -0.020 nan 8.210 nan 0.000 0.485 119 K N 9.361 129.746 120.400 -0.025 0.000 2.349 119 K HA 0.331 4.652 4.320 0.002 0.000 0.288 119 K C -2.294 174.282 176.600 -0.039 0.000 1.058 119 K CA -1.503 54.766 56.287 -0.029 0.000 0.953 119 K CB 0.479 32.966 32.500 -0.022 0.000 0.997 119 K HN 0.382 nan 8.250 nan 0.000 0.477 120 P HA 0.104 nan 4.420 nan 0.000 0.275 120 P C -1.369 175.889 177.300 -0.069 0.000 1.228 120 P CA -0.442 62.620 63.100 -0.063 0.000 0.786 120 P CB 1.443 33.101 31.700 -0.070 0.000 0.927 121 A N 3.278 126.041 122.820 -0.095 0.000 2.340 121 A HA 0.752 5.074 4.320 0.002 0.000 0.331 121 A C -0.356 177.141 177.584 -0.144 0.000 1.140 121 A CA -0.884 51.090 52.037 -0.105 0.000 0.801 121 A CB 0.703 19.564 19.000 -0.231 0.000 1.234 121 A HN 0.506 nan 8.150 nan 0.000 0.469 122 I N 1.394 121.880 120.570 -0.139 0.000 2.608 122 I HA 0.407 4.578 4.170 0.002 0.000 0.295 122 I C -0.905 175.084 176.117 -0.213 0.000 1.049 122 I CA -0.932 60.250 61.300 -0.196 0.000 1.063 122 I CB 2.282 40.184 38.000 -0.163 0.000 1.248 122 I HN 0.323 nan 8.210 nan 0.000 0.424 123 V N 4.196 123.962 119.914 -0.246 0.000 2.435 123 V HA 0.455 4.577 4.120 0.002 0.000 0.290 123 V C -0.071 176.016 176.094 -0.011 0.000 1.030 123 V CA -0.324 61.859 62.300 -0.195 0.000 0.881 123 V CB 1.690 33.367 31.823 -0.244 0.000 0.983 123 V HN 0.779 nan 8.190 nan 0.000 0.445 124 S N 6.140 121.835 115.700 -0.009 0.000 2.566 124 S HA 0.719 5.191 4.470 0.002 0.000 0.298 124 S C -2.788 171.939 174.600 0.211 0.000 1.083 124 S CA -1.695 56.610 58.200 0.175 0.000 0.978 124 S CB 2.389 65.695 63.200 0.176 0.000 1.073 124 S HN 0.565 nan 8.310 nan 0.000 0.491 125 P HA 0.247 nan 4.420 nan 0.000 0.271 125 P C -1.195 176.295 177.300 0.318 0.000 1.233 125 P CA -0.333 62.857 63.100 0.150 0.000 0.789 125 P CB 0.185 31.945 31.700 0.100 0.000 0.951 126 N N 0.769 119.579 118.700 0.183 0.000 2.533 126 N HA 0.373 5.114 4.740 0.002 0.000 0.289 126 N C -2.892 172.639 175.510 0.036 0.000 1.103 126 N CA -2.317 50.832 53.050 0.165 0.000 0.877 126 N CB 0.885 39.432 38.487 0.100 0.000 1.419 126 N HN 0.083 nan 8.380 nan 0.000 0.517 127 P HA 0.172 nan 4.420 nan 0.000 0.268 127 P C -0.932 176.374 177.300 0.010 0.000 1.208 127 P CA 0.127 63.174 63.100 -0.089 0.000 0.777 127 P CB 0.225 31.732 31.700 -0.321 0.000 0.875 128 F N 0.300 120.211 119.950 -0.064 0.000 2.618 128 F HA 0.651 5.179 4.527 0.002 0.000 0.332 128 F C -1.079 174.672 175.800 -0.082 0.000 1.061 128 F CA -1.659 56.364 58.000 0.037 0.000 0.974 128 F CB 0.703 39.834 39.000 0.218 0.000 1.310 128 F HN 0.185 nan 8.300 nan 0.000 0.491 129 Y N 3.418 123.531 120.300 -0.312 0.000 2.326 129 Y HA 0.206 4.758 4.550 0.003 0.000 0.337 129 Y C 1.753 177.413 175.900 -0.400 0.000 1.023 129 Y CA -1.110 56.634 58.100 -0.593 0.000 1.143 129 Y CB 1.358 39.249 38.460 -0.948 0.000 1.183 129 Y HN 0.860 nan 8.280 nan 0.000 0.485 130 Q N 3.793 123.242 119.800 -0.585 0.000 2.165 130 Q HA -0.320 4.022 4.340 0.002 0.000 0.215 130 Q C 1.502 177.323 176.000 -0.298 0.000 1.010 130 Q CA 2.551 58.153 55.803 -0.335 0.000 0.896 130 Q CB -0.752 27.743 28.738 -0.405 0.000 0.956 130 Q HN 0.758 nan 8.270 nan 0.000 0.413 131 I N 0.798 120.995 120.570 -0.622 0.000 2.361 131 I HA -0.224 3.948 4.170 0.002 0.000 0.251 131 I C 1.833 177.935 176.117 -0.026 0.000 1.133 131 I CA 0.901 62.063 61.300 -0.229 0.000 1.413 131 I CB -0.588 37.337 38.000 -0.125 0.000 1.073 131 I HN 0.153 nan 8.210 nan 0.000 0.424 132 Y N 0.652 120.824 120.300 -0.214 0.000 2.165 132 Y HA -0.229 4.323 4.550 0.003 0.000 0.286 132 Y C 2.630 178.471 175.900 -0.099 0.000 1.155 132 Y CA 1.476 59.329 58.100 -0.412 0.000 1.164 132 Y CB -1.421 36.669 38.460 -0.616 0.000 0.978 132 Y HN 0.370 nan 8.280 nan 0.000 0.513 133 E N -0.137 120.108 120.200 0.075 0.000 2.028 133 E HA -0.110 4.241 4.350 0.002 0.000 0.190 133 E C 2.604 179.225 176.600 0.035 0.000 0.984 133 E CA 1.000 57.390 56.400 -0.016 0.000 0.800 133 E CB -0.518 29.142 29.700 -0.067 0.000 0.758 133 E HN 0.424 nan 8.360 nan 0.000 0.448 134 G N 0.852 109.694 108.800 0.069 0.000 2.440 134 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 134 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 134 G C 1.670 176.675 174.900 0.175 0.000 1.154 134 G CA 1.120 46.284 45.100 0.107 0.000 0.767 134 G HN 0.426 nan 8.290 nan 0.000 0.552 135 A N 0.212 123.149 122.820 0.195 0.000 1.902 135 A HA -0.015 4.306 4.320 0.002 0.000 0.217 135 A C 2.544 180.091 177.584 -0.062 0.000 1.181 135 A CA 2.490 54.557 52.037 0.050 0.000 0.623 135 A CB -0.978 18.076 19.000 0.089 0.000 0.818 135 A HN 0.306 nan 8.150 nan 0.000 0.443 136 T N 0.533 115.102 114.554 0.024 0.000 2.674 136 T HA -0.094 4.258 4.350 0.002 0.000 0.265 136 T C 1.853 176.526 174.700 -0.045 0.000 1.039 136 T CA 1.549 63.637 62.100 -0.020 0.000 1.150 136 T CB -0.400 68.466 68.868 -0.004 0.000 0.864 136 T HN 0.355 nan 8.240 nan 0.000 0.427 137 L N 0.304 121.515 121.223 -0.021 0.000 2.056 137 L HA 0.005 4.347 4.340 0.002 0.000 0.207 137 L C 2.494 179.365 176.870 0.002 0.000 1.078 137 L CA 1.072 55.901 54.840 -0.018 0.000 0.749 137 L CB -0.583 41.470 42.059 -0.011 0.000 0.901 137 L HN 0.234 nan 8.230 nan 0.000 0.433 138 L N -0.327 120.921 121.223 0.042 0.000 2.191 138 L HA -0.103 4.238 4.340 0.002 0.000 0.212 138 L C 2.331 179.208 176.870 0.011 0.000 1.103 138 L CA 1.037 55.923 54.840 0.077 0.000 0.769 138 L CB -0.774 41.424 42.059 0.231 0.000 0.908 138 L HN 0.299 nan 8.230 nan 0.000 0.438 139 G N -1.289 107.468 108.800 -0.072 0.000 2.920 139 G HA2 0.217 4.179 3.960 0.002 0.000 0.208 139 G HA3 0.217 4.179 3.960 0.002 0.000 0.208 139 G C 1.249 176.105 174.900 -0.074 0.000 1.159 139 G CA 0.440 45.475 45.100 -0.109 0.000 0.784 139 G HN 0.495 nan 8.290 nan 0.000 0.535 140 G N -1.333 107.438 108.800 -0.048 0.000 2.143 140 G HA2 -0.002 3.959 3.960 0.002 0.000 0.249 140 G HA3 -0.002 3.959 3.960 0.002 0.000 0.249 140 G C 0.673 175.541 174.900 -0.054 0.000 0.981 140 G CA 0.295 45.370 45.100 -0.042 0.000 0.665 140 G HN 1.037 nan 8.290 nan 0.000 0.528 141 G N -0.915 107.845 108.800 -0.067 0.000 2.502 141 G HA2 0.599 4.560 3.960 0.002 0.000 0.305 141 G HA3 0.599 4.560 3.960 0.002 0.000 0.305 141 G C -0.441 174.416 174.900 -0.071 0.000 1.190 141 G CA -0.075 44.982 45.100 -0.072 0.000 0.933 141 G HN 0.390 nan 8.290 nan 0.000 0.503 142 E N -0.324 119.837 120.200 -0.064 0.000 2.156 142 E HA 0.386 4.738 4.350 0.002 0.000 0.279 142 E C -0.770 175.751 176.600 -0.131 0.000 0.965 142 E CA -0.602 55.746 56.400 -0.086 0.000 0.789 142 E CB 1.579 31.285 29.700 0.009 0.000 1.098 142 E HN 0.352 nan 8.360 nan 0.000 0.397 143 I N 4.773 125.167 120.570 -0.294 0.000 2.365 143 I HA 0.230 4.401 4.170 0.002 0.000 0.291 143 I C -0.781 174.868 176.117 -0.781 0.000 1.004 143 I CA -0.331 60.693 61.300 -0.460 0.000 1.311 143 I CB 0.305 37.998 38.000 -0.512 0.000 1.401 143 I HN 0.598 nan 8.210 nan 0.000 0.491 144 H N 6.696 125.361 119.070 -0.676 0.000 2.690 144 H HA 0.408 4.966 4.556 0.003 0.000 0.368 144 H C -1.489 173.419 175.328 -0.700 0.000 1.150 144 H CA -0.436 55.261 56.048 -0.585 0.000 1.174 144 H CB 1.928 31.445 29.762 -0.408 0.000 1.684 144 H HN 0.389 nan 8.280 nan 0.000 0.538 145 F N 0.599 120.526 119.950 -0.038 0.000 2.467 145 F HA 0.430 4.959 4.527 0.003 0.000 0.336 145 F C 0.252 176.021 175.800 -0.053 0.000 1.123 145 F CA -0.760 57.211 58.000 -0.049 0.000 0.964 145 F CB 1.709 40.674 39.000 -0.058 0.000 1.136 145 F HN 0.512 nan 8.300 nan 0.000 0.447 146 A N 3.814 126.684 122.820 0.083 0.000 2.294 146 A HA 0.480 4.801 4.320 0.002 0.000 0.316 146 A C -0.171 177.363 177.584 -0.085 0.000 1.359 146 A CA -0.753 51.239 52.037 -0.074 0.000 0.956 146 A CB -0.243 18.554 19.000 -0.339 0.000 1.155 146 A HN 0.669 nan 8.150 nan 0.000 0.544 147 N N 0.569 119.245 118.700 -0.039 0.000 2.479 147 N HA 0.175 4.916 4.740 0.002 0.000 0.257 147 N C -0.598 174.865 175.510 -0.077 0.000 1.232 147 N CA 0.015 53.051 53.050 -0.023 0.000 0.920 147 N CB 0.706 39.196 38.487 0.005 0.000 1.105 147 N HN 0.548 nan 8.380 nan 0.000 0.444 148 C N 3.685 122.967 119.300 -0.029 0.000 2.439 148 C HA 0.357 4.818 4.460 0.002 0.000 0.298 148 C C -2.019 173.015 174.990 0.074 0.000 1.094 148 C CA -1.242 57.767 59.018 -0.016 0.000 1.609 148 C CB -0.042 27.693 27.740 -0.009 0.000 1.723 148 C HN 0.570 nan 8.230 nan 0.000 0.423 149 P HA 0.391 nan 4.420 nan 0.000 0.279 149 P C -0.170 176.874 177.300 -0.427 0.000 1.252 149 P CA 0.110 63.161 63.100 -0.082 0.000 0.811 149 P CB 1.026 32.689 31.700 -0.063 0.000 1.035 150 A N 3.170 125.648 122.820 -0.570 0.000 2.492 150 A HA 0.244 4.566 4.320 0.002 0.000 0.236 150 A C -0.942 176.374 177.584 -0.446 0.000 1.078 150 A CA -0.488 51.007 52.037 -0.904 0.000 0.773 150 A CB -1.203 17.611 19.000 -0.310 0.000 1.023 150 A HN 0.532 nan 8.150 nan 0.000 0.504 151 P HA -0.005 nan 4.420 nan 0.000 0.239 151 P C 1.217 178.277 177.300 -0.400 0.000 1.188 151 P CA 1.170 64.038 63.100 -0.387 0.000 0.794 151 P CB 0.184 31.812 31.700 -0.120 0.000 0.937 152 S N -0.274 115.236 115.700 -0.318 0.000 2.414 152 S HA -0.088 4.383 4.470 0.002 0.000 0.227 152 S C 0.981 175.579 174.600 -0.002 0.000 1.022 152 S CA 0.206 58.341 58.200 -0.109 0.000 0.958 152 S CB -1.392 61.763 63.200 -0.075 0.000 0.797 152 S HN 0.032 nan 8.310 nan 0.000 0.493 153 F N 1.166 121.093 119.950 -0.039 0.000 3.034 153 F HA -0.203 4.326 4.527 0.002 0.000 0.286 153 F C 0.158 175.880 175.800 -0.131 0.000 0.804 153 F CA 0.481 58.428 58.000 -0.088 0.000 1.161 153 F CB -2.882 36.052 39.000 -0.110 0.000 1.317 153 F HN 0.286 nan 8.300 nan 0.000 0.453 154 N N 1.654 120.331 118.700 -0.038 0.000 2.482 154 N HA 0.325 5.066 4.740 0.002 0.000 0.260 154 N C -2.465 172.913 175.510 -0.220 0.000 1.236 154 N CA -1.394 51.587 53.050 -0.115 0.000 0.938 154 N CB 0.421 38.846 38.487 -0.102 0.000 1.128 154 N HN -0.149 nan 8.380 nan 0.000 0.448 155 P HA -0.002 nan 4.420 nan 0.000 0.268 155 P C -0.971 175.882 177.300 -0.745 0.000 1.204 155 P CA 0.131 62.819 63.100 -0.687 0.000 0.768 155 P CB 0.454 31.381 31.700 -1.288 0.000 0.842 156 D N 2.377 122.490 120.400 -0.479 0.000 2.468 156 D HA 0.091 4.732 4.640 0.002 0.000 0.218 156 D C 0.257 176.476 176.300 -0.136 0.000 1.155 156 D CA -0.342 53.509 54.000 -0.248 0.000 0.924 156 D CB -0.161 40.577 40.800 -0.103 0.000 1.029 156 D HN 0.311 nan 8.370 nan 0.000 0.515 157 W N 2.735 124.110 121.300 0.126 0.000 2.465 157 W HA -0.053 4.608 4.660 0.003 0.000 0.268 157 W C 2.346 179.045 176.519 0.301 0.000 1.242 157 W CA -0.034 57.464 57.345 0.255 0.000 1.248 157 W CB -0.029 29.596 29.460 0.274 0.000 1.118 157 W HN 0.411 nan 8.180 nan 0.000 0.587 158 R N 0.910 121.632 120.500 0.371 0.000 2.276 158 R HA -0.049 4.292 4.340 0.002 0.000 0.203 158 R C 1.676 178.108 176.300 0.219 0.000 1.017 158 R CA 1.490 57.768 56.100 0.298 0.000 1.010 158 R CB -0.979 29.438 30.300 0.196 0.000 0.900 158 R HN 0.111 nan 8.270 nan 0.000 0.469 159 S N 0.636 116.433 115.700 0.163 0.000 2.515 159 S HA 0.069 4.540 4.470 0.002 0.000 0.231 159 S C 0.963 175.602 174.600 0.065 0.000 0.987 159 S CA 0.004 58.262 58.200 0.096 0.000 0.936 159 S CB -0.149 63.088 63.200 0.061 0.000 0.766 159 S HN 0.178 nan 8.310 nan 0.000 0.528 160 I N 3.843 124.461 120.570 0.080 0.000 2.371 160 I HA 0.258 4.430 4.170 0.002 0.000 0.290 160 I C 0.912 176.978 176.117 -0.085 0.000 1.028 160 I CA -0.428 60.766 61.300 -0.177 0.000 1.345 160 I CB 0.561 38.168 38.000 -0.654 0.000 1.407 160 I HN 0.314 nan 8.210 nan 0.000 0.501 161 S N 4.747 120.360 115.700 -0.144 0.000 2.600 161 S HA 0.185 4.657 4.470 0.002 0.000 0.265 161 S C 0.958 175.570 174.600 0.020 0.000 1.325 161 S CA -0.485 57.704 58.200 -0.018 0.000 1.002 161 S CB 1.262 64.438 63.200 -0.041 0.000 0.921 161 S HN 0.601 nan 8.310 nan 0.000 0.554 162 E N 0.403 120.687 120.200 0.139 0.000 2.110 162 E HA -0.182 4.169 4.350 0.002 0.000 0.193 162 E C 1.927 178.548 176.600 0.035 0.000 0.988 162 E CA 1.068 57.574 56.400 0.177 0.000 0.804 162 E CB -0.109 29.709 29.700 0.197 0.000 0.745 162 E HN 0.756 nan 8.360 nan 0.000 0.458 163 E N 0.938 121.130 120.200 -0.012 0.000 2.058 163 E HA -0.184 4.168 4.350 0.002 0.000 0.194 163 E C 2.166 178.676 176.600 -0.150 0.000 0.997 163 E CA 1.112 57.480 56.400 -0.054 0.000 0.801 163 E CB 0.038 29.709 29.700 -0.047 0.000 0.746 163 E HN 0.107 nan 8.360 nan 0.000 0.450 164 V N -0.294 119.455 119.914 -0.276 0.000 2.307 164 V HA -0.240 3.882 4.120 0.002 0.000 0.245 164 V C 2.150 177.966 176.094 -0.464 0.000 1.045 164 V CA 1.969 63.974 62.300 -0.491 0.000 1.024 164 V CB -0.844 30.500 31.823 -0.799 0.000 0.651 164 V HN 0.370 nan 8.190 nan 0.000 0.449 165 W N 0.539 121.575 121.300 -0.441 0.000 2.321 165 W HA -0.207 4.455 4.660 0.003 0.000 0.306 165 W C 2.560 178.726 176.519 -0.588 0.000 1.217 165 W CA 1.420 58.344 57.345 -0.702 0.000 1.257 165 W CB -0.246 28.376 29.460 -1.396 0.000 1.145 165 W HN 0.130 nan 8.180 nan 0.000 0.509 166 K N 0.007 120.316 120.400 -0.152 0.000 2.280 166 K HA -0.109 4.213 4.320 0.002 0.000 0.202 166 K C 1.582 178.194 176.600 0.020 0.000 1.047 166 K CA 0.998 57.304 56.287 0.032 0.000 0.942 166 K CB -0.206 32.340 32.500 0.075 0.000 0.739 166 K HN 0.200 nan 8.250 nan 0.000 0.457 167 R N 0.133 120.598 120.500 -0.059 0.000 2.362 167 R HA 0.087 4.428 4.340 0.002 0.000 0.227 167 R C -0.064 176.194 176.300 -0.071 0.000 0.905 167 R CA 0.095 56.157 56.100 -0.063 0.000 1.067 167 R CB 0.668 30.906 30.300 -0.103 0.000 1.078 167 R HN -0.061 nan 8.270 nan 0.000 0.516 168 T N 1.633 116.158 114.554 -0.048 0.000 2.761 168 T HA 0.149 4.500 4.350 0.002 0.000 0.296 168 T C 0.933 175.676 174.700 0.070 0.000 0.934 168 T CA -0.200 61.867 62.100 -0.055 0.000 1.091 168 T CB 1.328 70.140 68.868 -0.092 0.000 0.896 168 T HN -0.073 nan 8.240 nan 0.000 0.515 169 K N 2.250 122.647 120.400 -0.006 0.000 2.334 169 K HA 0.338 4.660 4.320 0.002 0.000 0.195 169 K C 0.298 176.922 176.600 0.041 0.000 1.045 169 K CA 0.191 56.491 56.287 0.022 0.000 1.004 169 K CB 0.472 32.937 32.500 -0.060 0.000 0.837 169 K HN 0.477 nan 8.250 nan 0.000 0.510 170 L N -0.020 121.163 121.223 -0.067 0.000 2.505 170 L HA 0.376 4.717 4.340 0.002 0.000 0.259 170 L C -1.762 174.907 176.870 -0.335 0.000 0.952 170 L CA -0.755 53.999 54.840 -0.144 0.000 0.840 170 L CB 2.320 44.217 42.059 -0.270 0.000 1.358 170 L HN -0.329 nan 8.230 nan 0.000 0.409 171 V N 3.661 123.369 119.914 -0.343 0.000 2.540 171 V HA 0.490 4.611 4.120 0.002 0.000 0.302 171 V C -0.716 175.210 176.094 -0.279 0.000 1.035 171 V CA -0.388 61.698 62.300 -0.356 0.000 0.873 171 V CB 1.755 33.265 31.823 -0.522 0.000 0.992 171 V HN 0.472 nan 8.190 nan 0.000 0.428 172 F N 3.458 123.346 119.950 -0.103 0.000 2.394 172 F HA 0.604 5.132 4.527 0.003 0.000 0.340 172 F C 0.277 176.049 175.800 -0.047 0.000 1.105 172 F CA -0.438 57.440 58.000 -0.203 0.000 1.124 172 F CB 1.598 40.215 39.000 -0.637 0.000 1.145 172 F HN 0.136 nan 8.300 nan 0.000 0.505 173 V N 2.573 122.611 119.914 0.208 0.000 2.604 173 V HA 0.346 4.468 4.120 0.002 0.000 0.305 173 V C -0.894 175.305 176.094 0.175 0.000 1.043 173 V CA -0.902 61.495 62.300 0.162 0.000 0.888 173 V CB 1.926 33.801 31.823 0.087 0.000 0.995 173 V HN 0.903 nan 8.190 nan 0.000 0.429 174 C N 4.413 123.804 119.300 0.151 0.000 2.291 174 C HA 0.781 5.242 4.460 0.002 0.000 0.322 174 C C 0.092 175.153 174.990 0.119 0.000 1.205 174 C CA -0.102 59.026 59.018 0.183 0.000 1.495 174 C CB -0.164 27.717 27.740 0.234 0.000 2.127 174 C HN 0.914 nan 8.230 nan 0.000 0.452 175 S N 7.265 123.066 115.700 0.167 0.000 2.750 175 S HA 0.577 5.049 4.470 0.002 0.000 0.276 175 S C -2.915 171.802 174.600 0.195 0.000 1.165 175 S CA -0.640 57.654 58.200 0.156 0.000 1.047 175 S CB 1.398 64.721 63.200 0.204 0.000 1.056 175 S HN 0.651 nan 8.310 nan 0.000 0.481 176 P HA 0.081 nan 4.420 nan 0.000 0.267 176 P C -0.545 176.747 177.300 -0.013 0.000 1.200 176 P CA -0.151 62.980 63.100 0.052 0.000 0.772 176 P CB 0.369 32.077 31.700 0.013 0.000 0.855 177 N N 2.828 121.470 118.700 -0.098 0.000 2.529 177 N HA 0.031 4.773 4.740 0.002 0.000 0.278 177 N C -0.554 174.755 175.510 -0.336 0.000 1.146 177 N CA -0.119 52.831 53.050 -0.167 0.000 0.980 177 N CB 0.231 38.604 38.487 -0.189 0.000 1.124 177 N HN 0.265 nan 8.380 nan 0.000 0.458 178 N N 3.817 122.303 118.700 -0.357 0.000 2.437 178 N HA 0.308 5.049 4.740 0.002 0.000 0.259 178 N C -2.044 173.126 175.510 -0.566 0.000 0.983 178 N CA -2.008 50.711 53.050 -0.552 0.000 0.937 178 N CB 1.425 39.658 38.487 -0.423 0.000 1.122 178 N HN 0.421 nan 8.380 nan 0.000 0.499 179 P HA 0.094 nan 4.420 nan 0.000 0.272 179 P C 0.620 177.376 177.300 -0.907 0.000 1.276 179 P CA 0.206 62.702 63.100 -1.007 0.000 0.871 179 P CB 0.361 31.354 31.700 -1.178 0.000 1.313 180 S N -0.603 114.516 115.700 -0.969 0.000 2.489 180 S HA 0.180 4.651 4.470 0.002 0.000 0.228 180 S C 1.853 176.205 174.600 -0.413 0.000 0.995 180 S CA 1.024 58.659 58.200 -0.942 0.000 0.934 180 S CB -1.486 61.121 63.200 -0.988 0.000 0.771 180 S HN 0.258 nan 8.310 nan 0.000 0.522 181 G N 0.824 109.454 108.800 -0.283 0.000 2.184 181 G HA2 -0.304 3.658 3.960 0.002 0.000 0.264 181 G HA3 -0.304 3.658 3.960 0.002 0.000 0.264 181 G C 0.206 175.061 174.900 -0.075 0.000 0.975 181 G CA 0.463 45.482 45.100 -0.134 0.000 0.642 181 G HN 1.019 nan 8.290 nan 0.000 0.536 182 S N -0.436 115.214 115.700 -0.084 0.000 2.549 182 S HA 0.477 4.949 4.470 0.002 0.000 0.283 182 S C 0.516 175.119 174.600 0.006 0.000 1.320 182 S CA 0.068 58.271 58.200 0.005 0.000 1.058 182 S CB 1.041 64.266 63.200 0.042 0.000 0.882 182 S HN 0.872 nan 8.310 nan 0.000 0.498 183 V N 6.660 126.598 119.914 0.040 0.000 2.347 183 V HA 0.328 4.450 4.120 0.002 0.000 0.280 183 V C 0.120 176.247 176.094 0.054 0.000 1.021 183 V CA -0.868 61.471 62.300 0.065 0.000 0.847 183 V CB 1.155 33.028 31.823 0.083 0.000 0.990 183 V HN 0.853 nan 8.190 nan 0.000 0.444 184 L N 6.461 127.694 121.223 0.018 0.000 2.499 184 L HA 0.223 4.564 4.340 0.002 0.000 0.273 184 L C 0.372 177.266 176.870 0.039 0.000 1.195 184 L CA 0.492 55.265 54.840 -0.111 0.000 0.882 184 L CB 0.287 42.061 42.059 -0.475 0.000 1.133 184 L HN 0.868 nan 8.230 nan 0.000 0.483 185 D N 2.972 123.395 120.400 0.038 0.000 2.564 185 D HA 0.150 4.792 4.640 0.002 0.000 0.273 185 D C 1.121 177.553 176.300 0.221 0.000 1.192 185 D CA -0.400 53.687 54.000 0.144 0.000 1.080 185 D CB 0.247 41.101 40.800 0.090 0.000 1.160 185 D HN 0.450 nan 8.370 nan 0.000 0.607 186 L N -0.385 120.959 121.223 0.201 0.000 2.083 186 L HA -0.149 4.192 4.340 0.002 0.000 0.209 186 L C 1.769 178.742 176.870 0.171 0.000 1.083 186 L CA 1.517 56.484 54.840 0.212 0.000 0.752 186 L CB -0.410 41.737 42.059 0.146 0.000 0.899 186 L HN 0.395 nan 8.230 nan 0.000 0.433 187 D N -0.195 120.272 120.400 0.111 0.000 2.117 187 D HA -0.141 4.500 4.640 0.002 0.000 0.198 187 D C 2.051 178.392 176.300 0.068 0.000 0.982 187 D CA 1.612 55.662 54.000 0.083 0.000 0.828 187 D CB -0.103 40.734 40.800 0.061 0.000 0.967 187 D HN 0.420 nan 8.370 nan 0.000 0.464 188 G N 0.163 108.982 108.800 0.033 0.000 2.402 188 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 188 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 188 G C 1.470 176.292 174.900 -0.129 0.000 1.162 188 G CA 0.193 45.272 45.100 -0.034 0.000 0.777 188 G HN 0.280 nan 8.290 nan 0.000 0.539 189 W N 0.790 122.031 121.300 -0.099 0.000 2.358 189 W HA 0.020 4.681 4.660 0.003 0.000 0.303 189 W C 2.773 179.022 176.519 -0.449 0.000 1.208 189 W CA 1.279 58.389 57.345 -0.391 0.000 1.274 189 W CB 0.085 29.341 29.460 -0.339 0.000 1.138 189 W HN 0.141 nan 8.180 nan 0.000 0.515 190 K N 0.997 121.478 120.400 0.135 0.000 2.063 190 K HA -0.291 4.030 4.320 0.002 0.000 0.208 190 K C 1.916 178.565 176.600 0.082 0.000 1.048 190 K CA 2.049 58.444 56.287 0.180 0.000 0.928 190 K CB -0.376 32.216 32.500 0.154 0.000 0.713 190 K HN 0.155 nan 8.250 nan 0.000 0.442 191 E N -0.032 120.182 120.200 0.023 0.000 2.058 191 E HA -0.178 4.173 4.350 0.002 0.000 0.194 191 E C 1.839 178.346 176.600 -0.155 0.000 0.997 191 E CA 1.645 58.034 56.400 -0.017 0.000 0.801 191 E CB 0.101 29.843 29.700 0.071 0.000 0.746 191 E HN 0.195 nan 8.360 nan 0.000 0.450 192 V N 0.644 120.406 119.914 -0.254 0.000 2.343 192 V HA -0.226 3.895 4.120 0.002 0.000 0.247 192 V C 2.089 178.133 176.094 -0.083 0.000 1.051 192 V CA 1.496 63.564 62.300 -0.387 0.000 1.036 192 V CB -0.651 30.928 31.823 -0.405 0.000 0.654 192 V HN 0.262 nan 8.190 nan 0.000 0.451 193 F N 0.854 120.816 119.950 0.019 0.000 2.134 193 F HA -0.115 4.413 4.527 0.003 0.000 0.299 193 F C 2.321 178.042 175.800 -0.132 0.000 1.097 193 F CA 1.175 59.160 58.000 -0.026 0.000 1.264 193 F CB -1.008 38.006 39.000 0.024 0.000 1.001 193 F HN 0.231 nan 8.300 nan 0.000 0.479 194 D N 0.141 120.577 120.400 0.059 0.000 2.117 194 D HA -0.136 4.505 4.640 0.002 0.000 0.197 194 D C 2.548 178.740 176.300 -0.180 0.000 0.987 194 D CA 0.956 54.918 54.000 -0.063 0.000 0.829 194 D CB -0.571 40.197 40.800 -0.054 0.000 0.961 194 D HN 0.224 nan 8.370 nan 0.000 0.460 195 L N 0.546 121.640 121.223 -0.215 0.000 2.046 195 L HA -0.205 4.137 4.340 0.002 0.000 0.208 195 L C 2.638 179.301 176.870 -0.346 0.000 1.077 195 L CA 1.103 55.771 54.840 -0.286 0.000 0.747 195 L CB -0.345 41.459 42.059 -0.426 0.000 0.896 195 L HN 0.052 nan 8.230 nan 0.000 0.432 196 Q N -0.008 119.491 119.800 -0.501 0.000 2.096 196 Q HA -0.251 4.091 4.340 0.002 0.000 0.204 196 Q C 1.683 177.369 176.000 -0.524 0.000 0.982 196 Q CA 1.918 57.153 55.803 -0.948 0.000 0.850 196 Q CB 0.071 28.446 28.738 -0.604 0.000 0.901 196 Q HN 0.454 nan 8.270 nan 0.000 0.422 197 D N 0.087 120.292 120.400 -0.326 0.000 2.178 197 D HA -0.148 4.494 4.640 0.002 0.000 0.201 197 D C 1.616 177.740 176.300 -0.294 0.000 0.980 197 D CA 1.104 54.949 54.000 -0.259 0.000 0.842 197 D CB -0.031 40.655 40.800 -0.190 0.000 0.948 197 D HN 0.256 nan 8.370 nan 0.000 0.472 198 K N -0.829 119.336 120.400 -0.390 0.000 2.076 198 K HA -0.104 4.217 4.320 0.002 0.000 0.204 198 K C 1.226 177.479 176.600 -0.579 0.000 1.051 198 K CA 0.985 56.937 56.287 -0.559 0.000 0.949 198 K CB 0.126 32.132 32.500 -0.822 0.000 0.726 198 K HN 0.108 nan 8.250 nan 0.000 0.443 199 Y N -1.510 118.665 120.300 -0.207 0.000 2.444 199 Y HA 0.295 4.847 4.550 0.003 0.000 0.252 199 Y C 1.172 177.003 175.900 -0.114 0.000 1.091 199 Y CA 0.100 58.150 58.100 -0.083 0.000 1.276 199 Y CB 1.321 39.845 38.460 0.105 0.000 1.170 199 Y HN 0.269 nan 8.280 nan 0.000 0.517 200 G N 0.848 109.528 108.800 -0.200 0.000 2.143 200 G HA2 -0.315 3.646 3.960 0.002 0.000 0.249 200 G HA3 -0.315 3.646 3.960 0.002 0.000 0.249 200 G C 0.168 174.990 174.900 -0.131 0.000 0.981 200 G CA 0.171 45.158 45.100 -0.187 0.000 0.665 200 G HN 0.317 nan 8.290 nan 0.000 0.528 201 F N -0.319 119.667 119.950 0.061 0.000 2.440 201 F HA 0.733 5.261 4.527 0.003 0.000 0.323 201 F C 0.803 176.621 175.800 0.031 0.000 1.192 201 F CA -2.022 56.003 58.000 0.040 0.000 1.252 201 F CB 0.418 39.456 39.000 0.062 0.000 1.214 201 F HN 0.061 nan 8.300 nan 0.000 0.578 202 I N 1.679 122.439 120.570 0.317 0.000 2.472 202 I HA 0.257 4.429 4.170 0.002 0.000 0.290 202 I C -0.170 176.150 176.117 0.337 0.000 1.016 202 I CA -0.405 61.042 61.300 0.246 0.000 1.348 202 I CB 1.146 39.281 38.000 0.224 0.000 1.417 202 I HN 0.462 nan 8.210 nan 0.000 0.521 203 I N 5.310 126.055 120.570 0.292 0.000 2.336 203 I HA 0.441 4.612 4.170 0.002 0.000 0.292 203 I C 0.045 176.293 176.117 0.219 0.000 0.991 203 I CA -0.310 61.163 61.300 0.289 0.000 1.227 203 I CB 1.495 39.737 38.000 0.403 0.000 1.366 203 I HN 0.579 nan 8.210 nan 0.000 0.466 204 A N 4.723 127.640 122.820 0.162 0.000 2.267 204 A HA 0.578 4.899 4.320 0.002 0.000 0.315 204 A C -0.347 177.431 177.584 0.324 0.000 1.297 204 A CA -0.397 51.796 52.037 0.259 0.000 0.865 204 A CB 1.153 20.201 19.000 0.081 0.000 1.165 204 A HN 0.569 nan 8.150 nan 0.000 0.513 205 S N 2.040 117.994 115.700 0.422 0.000 2.448 205 S HA 0.326 4.798 4.470 0.002 0.000 0.320 205 S C -0.891 173.944 174.600 0.392 0.000 1.071 205 S CA -0.521 57.924 58.200 0.408 0.000 1.113 205 S CB 0.490 63.962 63.200 0.452 0.000 0.972 205 S HN 0.685 nan 8.310 nan 0.000 0.465 206 D N 3.960 124.550 120.400 0.317 0.000 2.393 206 D HA 0.171 4.812 4.640 0.002 0.000 0.232 206 D C 0.163 176.605 176.300 0.237 0.000 1.192 206 D CA -0.058 54.108 54.000 0.276 0.000 0.882 206 D CB 0.651 41.610 40.800 0.266 0.000 1.038 206 D HN 0.648 nan 8.370 nan 0.000 0.499 207 E N 2.387 122.716 120.200 0.214 0.000 2.585 207 E HA 0.092 4.443 4.350 0.002 0.000 0.206 207 E C 1.088 177.773 176.600 0.142 0.000 1.007 207 E CA -0.217 56.307 56.400 0.205 0.000 1.028 207 E CB 0.138 29.975 29.700 0.229 0.000 1.087 207 E HN 0.503 nan 8.360 nan 0.000 0.455 208 C N 0.096 119.417 119.300 0.035 0.000 2.437 208 C HA -0.098 4.363 4.460 0.002 0.000 0.283 208 C C 1.521 176.334 174.990 -0.294 0.000 1.424 208 C CA 0.513 59.445 59.018 -0.145 0.000 1.782 208 C CB -1.063 26.509 27.740 -0.281 0.000 1.833 208 C HN 0.528 nan 8.230 nan 0.000 0.532 209 Y N 1.168 121.451 120.300 -0.028 0.000 2.461 209 Y HA 0.019 4.570 4.550 0.002 0.000 0.277 209 Y C 2.421 178.328 175.900 0.013 0.000 1.182 209 Y CA 0.582 58.626 58.100 -0.092 0.000 1.276 209 Y CB -0.495 37.847 38.460 -0.196 0.000 1.087 209 Y HN 0.396 nan 8.280 nan 0.000 0.519 210 S N -0.375 115.456 115.700 0.219 0.000 2.420 210 S HA -0.197 4.274 4.470 0.002 0.000 0.237 210 S C 1.365 176.169 174.600 0.340 0.000 1.023 210 S CA 1.570 59.945 58.200 0.291 0.000 0.991 210 S CB -0.058 63.386 63.200 0.407 0.000 0.792 210 S HN 0.364 nan 8.310 nan 0.000 0.488 211 E N 0.563 120.935 120.200 0.286 0.000 2.474 211 E HA 0.264 4.616 4.350 0.002 0.000 0.195 211 E C -0.152 176.454 176.600 0.011 0.000 1.039 211 E CA -0.034 56.529 56.400 0.272 0.000 0.881 211 E CB 0.143 29.968 29.700 0.208 0.000 0.970 211 E HN 0.518 nan 8.360 nan 0.000 0.486 212 I N 2.658 123.224 120.570 -0.007 0.000 2.282 212 I HA 0.192 4.363 4.170 0.002 0.000 0.290 212 I C -0.277 175.620 176.117 -0.367 0.000 1.090 212 I CA -0.731 60.438 61.300 -0.218 0.000 1.231 212 I CB -1.276 36.579 38.000 -0.242 0.000 1.434 212 I HN -0.090 nan 8.210 nan 0.000 0.487 213 Y N 4.016 123.991 120.300 -0.542 0.000 2.705 213 Y HA 0.785 5.336 4.550 0.002 0.000 0.332 213 Y C -1.683 173.708 175.900 -0.849 0.000 1.221 213 Y CA -1.921 55.670 58.100 -0.847 0.000 1.059 213 Y CB 1.053 39.302 38.460 -0.353 0.000 1.298 213 Y HN 0.050 nan 8.280 nan 0.000 0.459 214 F N 0.314 120.406 119.950 0.236 0.000 2.561 214 F HA 0.449 4.977 4.527 0.002 0.000 0.321 214 F C -0.057 175.861 175.800 0.197 0.000 1.065 214 F CA -1.364 56.712 58.000 0.127 0.000 0.934 214 F CB 1.278 40.292 39.000 0.024 0.000 1.215 214 F HN 0.682 nan 8.300 nan 0.000 0.471 215 D N 1.340 121.933 120.400 0.321 0.000 2.737 215 D HA -0.188 4.453 4.640 0.002 0.000 0.233 215 D C 1.384 177.803 176.300 0.199 0.000 1.155 215 D CA 1.572 55.706 54.000 0.223 0.000 0.667 215 D CB -0.996 39.921 40.800 0.194 0.000 1.060 215 D HN 1.135 nan 8.370 nan 0.000 0.427 216 G N 0.331 109.283 108.800 0.254 0.000 2.168 216 G HA2 -0.386 3.576 3.960 0.002 0.000 0.263 216 G HA3 -0.386 3.576 3.960 0.002 0.000 0.263 216 G C 0.266 175.214 174.900 0.079 0.000 0.977 216 G CA 0.415 45.638 45.100 0.204 0.000 0.659 216 G HN 0.519 nan 8.290 nan 0.000 0.533 217 N N 1.030 119.776 118.700 0.077 0.000 2.918 217 N HA 0.273 5.014 4.740 0.002 0.000 0.247 217 N C 0.298 175.604 175.510 -0.340 0.000 1.117 217 N CA -0.160 52.855 53.050 -0.057 0.000 1.005 217 N CB 0.023 38.538 38.487 0.048 0.000 1.297 217 N HN 0.404 nan 8.380 nan 0.000 0.513 218 K N 2.814 122.877 120.400 -0.562 0.000 2.379 218 K HA 0.195 4.516 4.320 0.002 0.000 0.284 218 K C -2.214 174.158 176.600 -0.380 0.000 1.044 218 K CA -1.342 54.413 56.287 -0.887 0.000 0.974 218 K CB 0.346 32.462 32.500 -0.640 0.000 0.962 218 K HN 0.385 nan 8.250 nan 0.000 0.474 219 P HA -0.030 nan 4.420 nan 0.000 0.268 219 P C -0.468 176.888 177.300 0.093 0.000 1.204 219 P CA -0.499 62.590 63.100 -0.018 0.000 0.768 219 P CB 0.366 32.106 31.700 0.067 0.000 0.842 220 L N 3.498 124.795 121.223 0.124 0.000 2.525 220 L HA 0.372 4.713 4.340 0.002 0.000 0.278 220 L C 0.620 177.608 176.870 0.198 0.000 1.218 220 L CA 0.899 55.837 54.840 0.164 0.000 0.878 220 L CB -0.370 41.789 42.059 0.167 0.000 1.127 220 L HN 0.490 nan 8.230 nan 0.000 0.492 221 G N 2.878 111.715 108.800 0.062 0.000 2.471 221 G HA2 0.393 4.354 3.960 0.002 0.000 0.332 221 G HA3 0.393 4.354 3.960 0.002 0.000 0.332 221 G C 0.879 175.555 174.900 -0.373 0.000 1.176 221 G CA -0.133 44.896 45.100 -0.118 0.000 0.949 221 G HN 1.196 nan 8.290 nan 0.000 0.488 222 C N 0.280 119.329 119.300 -0.419 0.000 2.413 222 C HA -0.038 4.424 4.460 0.002 0.000 0.276 222 C C 2.552 177.182 174.990 -0.600 0.000 1.236 222 C CA 0.681 59.148 59.018 -0.919 0.000 1.735 222 C CB -1.469 25.905 27.740 -0.609 0.000 2.031 222 C HN 0.565 nan 8.230 nan 0.000 0.474 223 L N 0.830 121.798 121.223 -0.425 0.000 2.093 223 L HA -0.161 4.180 4.340 0.002 0.000 0.208 223 L C 3.151 179.829 176.870 -0.319 0.000 1.085 223 L CA 2.109 56.751 54.840 -0.330 0.000 0.755 223 L CB -0.995 40.896 42.059 -0.279 0.000 0.904 223 L HN 0.550 nan 8.230 nan 0.000 0.435 224 Q N 0.337 119.901 119.800 -0.394 0.000 2.119 224 Q HA -0.195 4.146 4.340 0.002 0.000 0.201 224 Q C 2.302 178.192 176.000 -0.182 0.000 0.972 224 Q CA 1.629 57.284 55.803 -0.247 0.000 0.847 224 Q CB -0.009 28.613 28.738 -0.194 0.000 0.903 224 Q HN 0.486 nan 8.270 nan 0.000 0.433 225 A N 0.837 123.499 122.820 -0.264 0.000 1.902 225 A HA -0.126 4.196 4.320 0.002 0.000 0.217 225 A C 2.296 179.865 177.584 -0.024 0.000 1.181 225 A CA 1.659 53.595 52.037 -0.170 0.000 0.623 225 A CB -1.025 17.677 19.000 -0.498 0.000 0.818 225 A HN 0.564 nan 8.150 nan 0.000 0.443 226 A N 0.004 122.760 122.820 -0.106 0.000 1.865 226 A HA 0.100 4.421 4.320 0.002 0.000 0.217 226 A C 2.556 180.029 177.584 -0.185 0.000 1.191 226 A CA 2.418 54.307 52.037 -0.246 0.000 0.623 226 A CB -1.210 17.570 19.000 -0.367 0.000 0.826 226 A HN 1.133 nan 8.150 nan 0.000 0.444 227 A N -0.787 121.941 122.820 -0.154 0.000 1.892 227 A HA -0.276 4.046 4.320 0.002 0.000 0.218 227 A C 2.129 179.668 177.584 -0.076 0.000 1.188 227 A CA 1.880 53.849 52.037 -0.113 0.000 0.631 227 A CB -0.728 18.211 19.000 -0.101 0.000 0.822 227 A HN 0.666 nan 8.150 nan 0.000 0.447 228 Q N -0.864 118.904 119.800 -0.053 0.000 2.226 228 Q HA -0.005 4.336 4.340 0.002 0.000 0.204 228 Q C 1.485 177.481 176.000 -0.006 0.000 0.975 228 Q CA 1.075 56.866 55.803 -0.019 0.000 0.866 228 Q CB -0.192 28.547 28.738 0.002 0.000 0.915 228 Q HN 0.671 nan 8.270 nan 0.000 0.440 229 L N -0.967 120.254 121.223 -0.004 0.000 2.628 229 L HA 0.216 4.558 4.340 0.002 0.000 0.229 229 L C 0.867 177.708 176.870 -0.049 0.000 1.137 229 L CA 0.169 55.014 54.840 0.007 0.000 0.909 229 L CB 0.257 42.367 42.059 0.085 0.000 1.137 229 L HN 0.328 nan 8.230 nan 0.000 0.470 230 G N 1.248 110.002 108.800 -0.076 0.000 2.160 230 G HA2 -0.306 3.655 3.960 0.002 0.000 0.244 230 G HA3 -0.306 3.655 3.960 0.002 0.000 0.244 230 G C 0.215 175.036 174.900 -0.132 0.000 1.022 230 G CA 0.129 45.175 45.100 -0.089 0.000 0.741 230 G HN 0.408 nan 8.290 nan 0.000 0.508 231 R N 0.315 120.698 120.500 -0.194 0.000 2.589 231 R HA 0.650 4.991 4.340 0.002 0.000 0.293 231 R C 1.191 177.331 176.300 -0.266 0.000 0.963 231 R CA 0.128 56.062 56.100 -0.277 0.000 0.905 231 R CB 0.983 30.991 30.300 -0.486 0.000 1.144 231 R HN 0.494 nan 8.270 nan 0.000 0.459 232 S N 2.475 118.034 115.700 -0.234 0.000 2.626 232 S HA 0.120 4.591 4.470 0.002 0.000 0.257 232 S C 0.592 175.057 174.600 -0.226 0.000 1.288 232 S CA -0.374 57.710 58.200 -0.193 0.000 0.980 232 S CB 0.869 63.979 63.200 -0.151 0.000 0.975 232 S HN 0.775 nan 8.310 nan 0.000 0.577 233 R N 0.158 120.556 120.500 -0.170 0.000 2.391 233 R HA 0.154 4.496 4.340 0.002 0.000 0.249 233 R C 0.048 176.275 176.300 -0.121 0.000 0.957 233 R CA -0.055 55.953 56.100 -0.154 0.000 1.093 233 R CB -0.112 30.115 30.300 -0.122 0.000 1.156 233 R HN 0.654 nan 8.270 nan 0.000 0.526 234 Q N 1.172 120.897 119.800 -0.125 0.000 2.300 234 Q HA -0.001 4.341 4.340 0.002 0.000 0.280 234 Q C -0.072 175.882 176.000 -0.077 0.000 1.033 234 Q CA 0.520 56.268 55.803 -0.092 0.000 0.903 234 Q CB 0.540 29.220 28.738 -0.098 0.000 1.195 234 Q HN 0.040 nan 8.270 nan 0.000 0.386 235 K N 0.695 121.073 120.400 -0.037 0.000 3.160 235 K HA -0.223 4.099 4.320 0.002 0.000 0.280 235 K C -0.873 175.747 176.600 0.034 0.000 1.154 235 K CA 0.461 56.750 56.287 0.004 0.000 0.822 235 K CB -1.490 31.000 32.500 -0.016 0.000 1.239 235 K HN 0.547 nan 8.250 nan 0.000 0.489 236 L N 1.165 122.388 121.223 -0.001 0.000 2.341 236 L HA 0.626 4.968 4.340 0.002 0.000 0.278 236 L C 0.142 176.984 176.870 -0.046 0.000 1.005 236 L CA -0.904 53.947 54.840 0.019 0.000 0.818 236 L CB 1.348 43.398 42.059 -0.014 0.000 1.259 236 L HN 0.011 nan 8.230 nan 0.000 0.418 240 T N 0.914 115.398 114.554 -0.116 0.000 2.778 240 T HA 0.865 5.216 4.350 0.002 0.000 0.293 240 T C -1.555 173.096 174.700 -0.081 0.000 1.144 240 T CA -0.480 61.537 62.100 -0.138 0.000 1.010 240 T CB 2.056 70.782 68.868 -0.237 0.000 1.325 240 T HN 0.752 nan 8.240 nan 0.000 0.515 241 S N -0.042 115.668 115.700 0.015 0.000 2.547 241 S HA 0.490 4.961 4.470 0.002 0.000 0.270 241 S C 0.018 174.601 174.600 -0.028 0.000 1.150 241 S CA -0.669 57.563 58.200 0.054 0.000 0.850 241 S CB 1.148 64.350 63.200 0.004 0.000 1.118 241 S HN 0.627 nan 8.310 nan 0.000 0.461 242 L N 2.162 123.315 121.223 -0.116 0.000 2.554 242 L HA 0.192 4.534 4.340 0.002 0.000 0.226 242 L C 1.198 177.964 176.870 -0.173 0.000 1.137 242 L CA 0.126 54.776 54.840 -0.317 0.000 0.863 242 L CB -0.238 41.584 42.059 -0.395 0.000 0.985 242 L HN 0.493 nan 8.230 nan 0.000 0.451 246 S N 1.168 116.865 115.700 -0.005 0.000 2.701 246 S HA 0.232 4.703 4.470 0.002 0.000 0.242 246 S C -0.336 174.294 174.600 0.050 0.000 1.025 246 S CA -0.190 58.068 58.200 0.095 0.000 1.016 246 S CB 0.842 64.053 63.200 0.019 0.000 0.977 246 S HN 0.410 nan 8.310 nan 0.000 0.546 247 N N 1.370 120.098 118.700 0.047 0.000 2.740 247 N HA -0.119 4.622 4.740 0.002 0.000 0.248 247 N C -0.113 175.390 175.510 -0.012 0.000 1.062 247 N CA 1.077 54.149 53.050 0.035 0.000 0.704 247 N CB -1.601 36.930 38.487 0.073 0.000 0.968 247 N HN 0.518 nan 8.380 nan 0.000 0.547 248 V N -3.118 116.773 119.914 -0.038 0.000 2.666 248 V HA 0.292 4.413 4.120 0.002 0.000 0.306 248 V C -1.284 174.788 176.094 -0.038 0.000 1.156 248 V CA -1.008 61.262 62.300 -0.050 0.000 1.274 248 V CB 1.373 33.147 31.823 -0.081 0.000 1.536 248 V HN -0.131 nan 8.190 nan 0.000 0.640 249 P HA -0.081 nan 4.420 nan 0.000 0.218 249 P C 1.713 179.011 177.300 -0.003 0.000 1.148 249 P CA 2.047 65.141 63.100 -0.011 0.000 0.822 249 P CB 0.096 31.791 31.700 -0.008 0.000 0.784 250 G N -0.067 108.726 108.800 -0.012 0.000 2.598 250 G HA2 -0.170 3.792 3.960 0.002 0.000 0.215 250 G HA3 -0.170 3.792 3.960 0.002 0.000 0.215 250 G C 1.412 176.311 174.900 -0.003 0.000 1.131 250 G CA 0.065 45.161 45.100 -0.007 0.000 0.785 250 G HN 0.228 nan 8.290 nan 0.000 0.539 251 L N 0.033 121.250 121.223 -0.010 0.000 2.217 251 L HA 0.195 4.537 4.340 0.002 0.000 0.211 251 L C 0.977 177.858 176.870 0.018 0.000 1.107 251 L CA 0.464 55.301 54.840 -0.006 0.000 0.783 251 L CB -0.080 41.962 42.059 -0.028 0.000 0.919 251 L HN 0.130 nan 8.230 nan 0.000 0.442 252 R N 0.211 120.729 120.500 0.030 0.000 3.084 252 R HA -0.140 4.202 4.340 0.002 0.000 0.258 252 R C -0.269 176.079 176.300 0.080 0.000 0.914 252 R CA 0.927 57.063 56.100 0.060 0.000 0.646 252 R CB -3.150 27.188 30.300 0.063 0.000 1.330 252 R HN 0.413 nan 8.270 nan 0.000 0.465 253 S N -1.122 114.627 115.700 0.082 0.000 2.614 253 S HA 0.832 5.304 4.470 0.002 0.000 0.275 253 S C 0.055 174.761 174.600 0.175 0.000 1.161 253 S CA 0.296 58.572 58.200 0.127 0.000 0.969 253 S CB 1.969 65.227 63.200 0.097 0.000 1.059 253 S HN 0.806 nan 8.310 nan 0.000 0.482 254 G N 2.444 111.400 108.800 0.260 0.000 2.753 254 G HA2 0.801 4.762 3.960 0.002 0.000 0.303 254 G HA3 0.801 4.762 3.960 0.002 0.000 0.303 254 G C -1.556 173.576 174.900 0.386 0.000 1.242 254 G CA -0.339 44.958 45.100 0.328 0.000 0.810 254 G HN 1.262 nan 8.290 nan 0.000 0.515 255 F N -1.789 118.256 119.950 0.159 0.000 2.686 255 F HA 0.818 5.347 4.527 0.003 0.000 0.311 255 F C -1.391 174.403 175.800 -0.011 0.000 1.128 255 F CA -1.486 56.538 58.000 0.040 0.000 0.946 255 F CB 1.654 40.604 39.000 -0.084 0.000 1.336 255 F HN 0.627 nan 8.300 nan 0.000 0.457 256 V N 1.715 121.724 119.914 0.158 0.000 2.628 256 V HA 0.963 5.085 4.120 0.002 0.000 0.306 256 V C -0.975 175.149 176.094 0.049 0.000 1.045 256 V CA -0.130 62.077 62.300 -0.154 0.000 0.905 256 V CB 1.249 32.844 31.823 -0.380 0.000 0.997 256 V HN 1.570 nan 8.190 nan 0.000 0.436 257 A N 4.011 126.803 122.820 -0.046 0.000 2.549 257 A HA 1.041 5.362 4.320 0.002 0.000 0.297 257 A C 0.040 177.573 177.584 -0.086 0.000 1.061 257 A CA 0.176 52.222 52.037 0.015 0.000 0.690 257 A CB 1.683 20.786 19.000 0.172 0.000 1.287 257 A HN 2.338 nan 8.150 nan 0.000 0.402 258 G N 0.255 109.009 108.800 -0.076 0.000 2.292 258 G HA2 0.296 4.258 3.960 0.002 0.000 0.194 258 G HA3 0.296 4.258 3.960 0.002 0.000 0.194 258 G C -1.023 173.833 174.900 -0.074 0.000 1.329 258 G CA -0.041 45.004 45.100 -0.091 0.000 1.100 258 G HN 1.069 nan 8.290 nan 0.000 0.470 259 D N 1.828 122.185 120.400 -0.072 0.000 2.554 259 D HA 0.340 4.982 4.640 0.002 0.000 0.251 259 D C 1.716 178.004 176.300 -0.020 0.000 1.213 259 D CA 1.007 54.980 54.000 -0.046 0.000 0.900 259 D CB 0.972 41.752 40.800 -0.033 0.000 1.135 259 D HN 0.946 nan 8.370 nan 0.000 0.522 260 A N 3.543 126.353 122.820 -0.016 0.000 1.978 260 A HA -0.227 4.095 4.320 0.002 0.000 0.220 260 A C 2.080 179.681 177.584 0.028 0.000 1.170 260 A CA 1.841 53.880 52.037 0.003 0.000 0.636 260 A CB -0.350 18.645 19.000 -0.007 0.000 0.810 260 A HN 0.599 nan 8.150 nan 0.000 0.448 261 E N -0.090 120.124 120.200 0.024 0.000 2.072 261 E HA -0.084 4.268 4.350 0.002 0.000 0.190 261 E C 2.026 178.672 176.600 0.076 0.000 0.982 261 E CA 1.039 57.464 56.400 0.041 0.000 0.803 261 E CB -0.584 29.130 29.700 0.024 0.000 0.755 261 E HN 0.676 nan 8.360 nan 0.000 0.453 262 L N -0.038 121.234 121.223 0.082 0.000 2.042 262 L HA -0.125 4.216 4.340 0.002 0.000 0.210 262 L C 2.868 179.864 176.870 0.210 0.000 1.076 262 L CA 1.540 56.470 54.840 0.149 0.000 0.749 262 L CB -0.470 41.668 42.059 0.132 0.000 0.893 262 L HN 0.300 nan 8.230 nan 0.000 0.432 263 L N -0.418 120.898 121.223 0.154 0.000 2.156 263 L HA -0.182 4.159 4.340 0.002 0.000 0.208 263 L C 2.662 179.653 176.870 0.203 0.000 1.095 263 L CA 0.901 55.867 54.840 0.210 0.000 0.770 263 L CB -0.435 41.693 42.059 0.115 0.000 0.914 263 L HN 0.265 nan 8.230 nan 0.000 0.439 264 K N 0.482 120.966 120.400 0.140 0.000 2.032 264 K HA -0.202 4.120 4.320 0.002 0.000 0.209 264 K C 1.877 178.574 176.600 0.162 0.000 1.048 264 K CA 1.716 58.076 56.287 0.121 0.000 0.927 264 K CB 0.054 32.604 32.500 0.084 0.000 0.712 264 K HN 0.288 nan 8.250 nan 0.000 0.441 265 N N 0.158 118.970 118.700 0.186 0.000 2.216 265 N HA -0.139 4.602 4.740 0.002 0.000 0.183 265 N C 1.608 177.313 175.510 0.326 0.000 1.017 265 N CA 0.798 53.973 53.050 0.208 0.000 0.861 265 N CB -0.391 38.189 38.487 0.156 0.000 0.986 265 N HN 0.150 nan 8.380 nan 0.000 0.428 266 F N 2.024 122.083 119.950 0.181 0.000 2.134 266 F HA -0.070 4.458 4.527 0.002 0.000 0.299 266 F C 2.099 178.045 175.800 0.243 0.000 1.097 266 F CA 0.503 58.641 58.000 0.230 0.000 1.264 266 F CB -0.736 38.433 39.000 0.281 0.000 1.001 266 F HN -0.054 nan 8.300 nan 0.000 0.479 267 L N -0.032 121.314 121.223 0.205 0.000 2.042 267 L HA -0.170 4.172 4.340 0.002 0.000 0.210 267 L C 2.236 179.178 176.870 0.121 0.000 1.076 267 L CA 1.633 56.517 54.840 0.074 0.000 0.749 267 L CB -1.267 40.836 42.059 0.073 0.000 0.893 267 L HN 0.241 nan 8.230 nan 0.000 0.432 268 L N -1.225 120.110 121.223 0.186 0.000 2.017 268 L HA -0.252 4.090 4.340 0.002 0.000 0.208 268 L C 2.417 179.473 176.870 0.310 0.000 1.073 268 L CA 2.113 57.081 54.840 0.213 0.000 0.745 268 L CB -1.147 41.041 42.059 0.214 0.000 0.894 268 L HN 0.490 nan 8.230 nan 0.000 0.432 269 Y N 0.320 120.748 120.300 0.213 0.000 2.165 269 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 269 Y C 2.606 178.642 175.900 0.228 0.000 1.155 269 Y CA 1.917 60.160 58.100 0.238 0.000 1.164 269 Y CB -0.103 38.497 38.460 0.234 0.000 0.978 269 Y HN 0.159 nan 8.280 nan 0.000 0.513 270 R N -0.623 120.023 120.500 0.243 0.000 2.189 270 R HA -0.098 4.243 4.340 0.002 0.000 0.218 270 R C 2.328 178.680 176.300 0.086 0.000 1.074 270 R CA 1.484 57.672 56.100 0.147 0.000 0.991 270 R CB -0.527 29.746 30.300 -0.045 0.000 0.883 270 R HN 0.531 nan 8.270 nan 0.000 0.457 271 T N -1.993 112.578 114.554 0.029 0.000 2.833 271 T HA -0.155 4.197 4.350 0.002 0.000 0.269 271 T C 1.597 176.163 174.700 -0.224 0.000 1.054 271 T CA 1.074 63.105 62.100 -0.115 0.000 1.135 271 T CB -0.252 68.499 68.868 -0.195 0.000 0.869 271 T HN 0.229 nan 8.240 nan 0.000 0.466 272 Y N 0.371 120.639 120.300 -0.053 0.000 2.347 272 Y HA 0.158 4.709 4.550 0.002 0.000 0.294 272 Y C 2.798 178.652 175.900 -0.077 0.000 1.117 272 Y CA 0.803 58.852 58.100 -0.084 0.000 1.184 272 Y CB -0.465 37.918 38.460 -0.128 0.000 1.047 272 Y HN 0.396 nan 8.280 nan 0.000 0.546 273 H N 0.080 119.103 119.070 -0.079 0.000 2.491 273 H HA -0.001 4.556 4.556 0.002 0.000 0.290 273 H C 1.189 176.530 175.328 0.021 0.000 1.050 273 H CA 1.129 57.139 56.048 -0.064 0.000 1.309 273 H CB -0.099 29.615 29.762 -0.079 0.000 1.392 273 H HN 0.445 nan 8.280 nan 0.000 0.554 274 G N 0.852 109.630 108.800 -0.037 0.000 2.248 274 G HA2 -0.245 3.717 3.960 0.002 0.000 0.252 274 G HA3 -0.245 3.717 3.960 0.002 0.000 0.252 274 G C 0.350 175.210 174.900 -0.067 0.000 1.085 274 G CA 0.587 45.646 45.100 -0.070 0.000 0.845 274 G HN 0.620 nan 8.290 nan 0.000 0.494 275 S N -1.652 114.060 115.700 0.020 0.000 2.581 275 S HA 0.768 5.239 4.470 0.002 0.000 0.245 275 S C 1.004 175.651 174.600 0.079 0.000 1.115 275 S CA 0.660 58.904 58.200 0.073 0.000 1.093 275 S CB 1.075 64.414 63.200 0.232 0.000 0.853 275 S HN 1.777 nan 8.310 nan 0.000 0.479 279 I N 4.094 124.676 120.570 0.020 0.000 2.163 279 I HA -0.048 4.123 4.170 0.002 0.000 0.243 279 I C -0.966 175.167 176.117 0.027 0.000 1.085 279 I CA 1.043 62.360 61.300 0.028 0.000 1.347 279 I CB -0.880 37.137 38.000 0.028 0.000 1.044 279 I HN 0.497 nan 8.210 nan 0.000 0.408 280 P HA -0.130 nan 4.420 nan 0.000 0.218 280 P C 1.903 179.212 177.300 0.016 0.000 1.148 280 P CA 1.184 64.294 63.100 0.015 0.000 0.822 280 P CB 0.014 31.718 31.700 0.006 0.000 0.784 281 V N -0.340 119.586 119.914 0.019 0.000 2.427 281 V HA -0.252 3.870 4.120 0.002 0.000 0.248 281 V C 2.468 178.589 176.094 0.044 0.000 1.051 281 V CA 1.699 64.014 62.300 0.025 0.000 1.048 281 V CB -1.237 30.604 31.823 0.030 0.000 0.666 281 V HN 0.189 nan 8.190 nan 0.000 0.456 282 Q N -0.374 119.458 119.800 0.054 0.000 2.096 282 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 282 Q C 2.560 178.601 176.000 0.067 0.000 0.982 282 Q CA 1.287 57.133 55.803 0.073 0.000 0.850 282 Q CB -0.230 28.547 28.738 0.065 0.000 0.901 282 Q HN 0.534 nan 8.270 nan 0.000 0.422 283 R N 0.354 120.881 120.500 0.046 0.000 2.073 283 R HA -0.065 4.277 4.340 0.002 0.000 0.234 283 R C 2.205 178.522 176.300 0.029 0.000 1.134 283 R CA 1.282 57.405 56.100 0.038 0.000 0.952 283 R CB -0.813 29.503 30.300 0.027 0.000 0.850 283 R HN 0.251 nan 8.270 nan 0.000 0.433 284 A N 0.914 123.742 122.820 0.013 0.000 1.933 284 A HA -0.135 4.187 4.320 0.002 0.000 0.218 284 A C 2.368 179.936 177.584 -0.026 0.000 1.175 284 A CA 1.859 53.886 52.037 -0.017 0.000 0.628 284 A CB -0.377 18.606 19.000 -0.029 0.000 0.814 284 A HN 0.279 nan 8.150 nan 0.000 0.444 285 S N -0.246 115.464 115.700 0.017 0.000 2.371 285 S HA -0.049 4.423 4.470 0.002 0.000 0.224 285 S C 1.788 176.470 174.600 0.136 0.000 1.029 285 S CA 1.213 59.435 58.200 0.037 0.000 0.978 285 S CB -0.457 62.836 63.200 0.156 0.000 0.833 285 S HN 0.544 nan 8.310 nan 0.000 0.466 286 I N 2.056 122.721 120.570 0.158 0.000 2.151 286 I HA -0.281 3.890 4.170 0.002 0.000 0.243 286 I C 2.746 178.943 176.117 0.133 0.000 1.080 286 I CA 1.268 62.672 61.300 0.173 0.000 1.339 286 I CB -0.531 37.535 38.000 0.110 0.000 1.039 286 I HN 0.275 nan 8.210 nan 0.000 0.409 287 A N 0.613 123.470 122.820 0.063 0.000 1.908 287 A HA -0.225 4.097 4.320 0.002 0.000 0.218 287 A C 2.519 180.114 177.584 0.018 0.000 1.181 287 A CA 2.121 54.178 52.037 0.032 0.000 0.627 287 A CB -0.905 18.088 19.000 -0.011 0.000 0.818 287 A HN 0.469 nan 8.150 nan 0.000 0.445 288 A N -1.305 121.480 122.820 -0.058 0.000 1.855 288 A HA -0.135 4.186 4.320 0.002 0.000 0.215 288 A C 2.021 179.578 177.584 -0.045 0.000 1.191 288 A CA 1.339 53.292 52.037 -0.139 0.000 0.613 288 A CB -1.011 17.773 19.000 -0.361 0.000 0.829 288 A HN 0.748 nan 8.150 nan 0.000 0.442 289 W N 0.185 121.504 121.300 0.032 0.000 2.374 289 W HA -0.098 4.563 4.660 0.002 0.000 0.288 289 W C 1.597 178.191 176.519 0.126 0.000 1.218 289 W CA 0.709 58.046 57.345 -0.013 0.000 1.245 289 W CB -0.103 29.332 29.460 -0.041 0.000 1.126 289 W HN 0.301 nan 8.180 nan 0.000 0.545 290 D N -0.587 120.001 120.400 0.314 0.000 2.224 290 D HA -0.086 4.556 4.640 0.002 0.000 0.205 290 D C -0.104 176.327 176.300 0.218 0.000 0.965 290 D CA 1.218 55.365 54.000 0.245 0.000 0.852 290 D CB -0.303 40.596 40.800 0.165 0.000 0.947 290 D HN 0.092 nan 8.370 nan 0.000 0.494 291 D N -0.122 120.411 120.400 0.222 0.000 2.193 291 D HA 0.102 4.744 4.640 0.002 0.000 0.244 291 D C 0.700 177.113 176.300 0.189 0.000 1.064 291 D CA -0.210 53.920 54.000 0.217 0.000 0.845 291 D CB 1.107 42.062 40.800 0.258 0.000 1.148 291 D HN -0.299 nan 8.370 nan 0.000 0.464 292 E N 2.325 122.596 120.200 0.119 0.000 2.447 292 E HA -0.061 4.291 4.350 0.002 0.000 0.204 292 E C 1.187 177.768 176.600 -0.033 0.000 0.977 292 E CA 0.140 56.558 56.400 0.030 0.000 0.950 292 E CB 0.337 30.088 29.700 0.084 0.000 0.975 292 E HN 0.505 nan 8.360 nan 0.000 0.496 293 Q N 1.243 121.068 119.800 0.042 0.000 2.061 293 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 293 Q C 2.129 178.143 176.000 0.024 0.000 0.984 293 Q CA 1.891 57.717 55.803 0.039 0.000 0.846 293 Q CB -0.432 28.345 28.738 0.066 0.000 0.902 293 Q HN 0.535 nan 8.270 nan 0.000 0.421 294 H N -1.544 117.533 119.070 0.011 0.000 2.456 294 H HA -0.025 4.532 4.556 0.002 0.000 0.296 294 H C 1.658 176.989 175.328 0.005 0.000 1.079 294 H CA 1.512 57.559 56.048 -0.003 0.000 1.322 294 H CB -0.290 29.462 29.762 -0.017 0.000 1.388 294 H HN 0.199 nan 8.280 nan 0.000 0.538 295 V N 1.484 121.063 119.914 -0.559 0.000 2.407 295 V HA -0.157 3.964 4.120 0.002 0.000 0.245 295 V C 2.970 178.985 176.094 -0.133 0.000 1.041 295 V CA 1.274 63.364 62.300 -0.351 0.000 1.040 295 V CB -0.490 31.140 31.823 -0.321 0.000 0.671 295 V HN 0.239 nan 8.190 nan 0.000 0.455 296 I N 0.509 121.021 120.570 -0.096 0.000 2.163 296 I HA -0.259 3.913 4.170 0.002 0.000 0.243 296 I C 2.316 178.411 176.117 -0.037 0.000 1.085 296 I CA 1.718 62.988 61.300 -0.051 0.000 1.347 296 I CB -0.505 37.484 38.000 -0.018 0.000 1.044 296 I HN 0.310 nan 8.210 nan 0.000 0.408 297 D N 0.508 120.890 120.400 -0.029 0.000 2.097 297 D HA -0.203 4.438 4.640 0.002 0.000 0.195 297 D C 1.889 178.160 176.300 -0.049 0.000 0.989 297 D CA 1.327 55.309 54.000 -0.030 0.000 0.827 297 D CB -0.576 40.214 40.800 -0.017 0.000 0.966 297 D HN 0.258 nan 8.370 nan 0.000 0.456 298 N N 0.829 119.516 118.700 -0.021 0.000 2.069 298 N HA -0.156 4.585 4.740 0.002 0.000 0.191 298 N C 1.717 177.277 175.510 0.084 0.000 1.031 298 N CA 1.065 54.127 53.050 0.020 0.000 0.852 298 N CB -0.045 38.520 38.487 0.129 0.000 1.018 298 N HN 0.030 nan 8.380 nan 0.000 0.423 299 R N -0.077 120.471 120.500 0.080 0.000 2.096 299 R HA -0.096 4.246 4.340 0.002 0.000 0.235 299 R C 2.385 178.745 176.300 0.101 0.000 1.127 299 R CA 1.127 57.278 56.100 0.085 0.000 0.968 299 R CB -0.143 30.057 30.300 -0.167 0.000 0.861 299 R HN 0.071 nan 8.270 nan 0.000 0.440 300 R N 0.540 121.060 120.500 0.033 0.000 2.096 300 R HA -0.027 4.315 4.340 0.002 0.000 0.235 300 R C 2.279 178.602 176.300 0.038 0.000 1.127 300 R CA 1.490 57.614 56.100 0.041 0.000 0.968 300 R CB -1.046 29.257 30.300 0.006 0.000 0.861 300 R HN 0.387 nan 8.270 nan 0.000 0.440 301 L N -0.824 120.362 121.223 -0.061 0.000 2.012 301 L HA -0.129 4.213 4.340 0.002 0.000 0.210 301 L C 2.560 179.428 176.870 -0.004 0.000 1.073 301 L CA 2.060 56.801 54.840 -0.166 0.000 0.748 301 L CB -0.632 41.103 42.059 -0.540 0.000 0.891 301 L HN 0.308 nan 8.230 nan 0.000 0.431 302 Y N -0.283 120.160 120.300 0.239 0.000 2.200 302 Y HA -0.273 4.278 4.550 0.002 0.000 0.290 302 Y C 2.787 178.990 175.900 0.506 0.000 1.137 302 Y CA 1.368 59.709 58.100 0.401 0.000 1.163 302 Y CB -0.658 38.073 38.460 0.451 0.000 0.988 302 Y HN 0.177 nan 8.280 nan 0.000 0.518 303 Q N 0.909 121.038 119.800 0.547 0.000 2.077 303 Q HA -0.276 4.065 4.340 0.002 0.000 0.206 303 Q C 2.183 178.365 176.000 0.303 0.000 0.989 303 Q CA 2.353 58.430 55.803 0.457 0.000 0.853 303 Q CB -0.333 28.590 28.738 0.309 0.000 0.907 303 Q HN 0.586 nan 8.270 nan 0.000 0.418 304 E N -0.285 120.040 120.200 0.208 0.000 2.051 304 E HA -0.244 4.108 4.350 0.002 0.000 0.192 304 E C 1.790 178.465 176.600 0.125 0.000 0.991 304 E CA 1.354 57.829 56.400 0.126 0.000 0.799 304 E CB -0.010 29.729 29.700 0.065 0.000 0.748 304 E HN 0.380 nan 8.360 nan 0.000 0.449 305 K N -0.329 120.162 120.400 0.151 0.000 2.009 305 K HA -0.160 4.161 4.320 0.002 0.000 0.210 305 K C 2.064 178.680 176.600 0.027 0.000 1.049 305 K CA 1.717 58.046 56.287 0.071 0.000 0.929 305 K CB -0.314 32.221 32.500 0.060 0.000 0.714 305 K HN 0.138 nan 8.250 nan 0.000 0.440 306 F N 1.748 121.740 119.950 0.070 0.000 2.146 306 F HA -0.131 4.398 4.527 0.002 0.000 0.298 306 F C 2.292 178.054 175.800 -0.064 0.000 1.096 306 F CA 1.261 59.236 58.000 -0.042 0.000 1.275 306 F CB -0.155 38.695 39.000 -0.251 0.000 1.008 306 F HN 0.096 nan 8.300 nan 0.000 0.480 307 E N -0.248 120.039 120.200 0.146 0.000 2.130 307 E HA -0.232 4.119 4.350 0.002 0.000 0.196 307 E C 2.221 178.857 176.600 0.060 0.000 0.998 307 E CA 1.264 57.713 56.400 0.082 0.000 0.806 307 E CB -0.048 29.702 29.700 0.084 0.000 0.738 307 E HN 0.433 nan 8.360 nan 0.000 0.459 308 R N -0.409 120.122 120.500 0.051 0.000 2.128 308 R HA 0.036 4.378 4.340 0.002 0.000 0.211 308 R C 2.377 178.691 176.300 0.025 0.000 1.067 308 R CA 0.471 56.592 56.100 0.034 0.000 1.010 308 R CB 0.088 30.403 30.300 0.026 0.000 0.922 308 R HN 0.009 nan 8.270 nan 0.000 0.457 309 V N 1.602 121.517 119.914 0.002 0.000 2.379 309 V HA -0.194 3.927 4.120 0.002 0.000 0.245 309 V C 2.303 178.411 176.094 0.023 0.000 1.044 309 V CA 1.321 63.612 62.300 -0.014 0.000 1.036 309 V CB -0.303 31.457 31.823 -0.104 0.000 0.664 309 V HN 0.214 nan 8.190 nan 0.000 0.453 310 I N 0.729 121.325 120.570 0.044 0.000 2.127 310 I HA -0.124 4.048 4.170 0.002 0.000 0.241 310 I C 0.102 176.265 176.117 0.077 0.000 1.075 310 I CA 1.920 63.266 61.300 0.076 0.000 1.334 310 I CB -2.602 35.456 38.000 0.096 0.000 1.040 310 I HN 0.356 nan 8.210 nan 0.000 0.405 311 P HA -0.089 nan 4.420 nan 0.000 0.220 311 P C 2.141 179.481 177.300 0.067 0.000 1.148 311 P CA 1.362 64.499 63.100 0.061 0.000 0.803 311 P CB -0.012 31.717 31.700 0.048 0.000 0.782 312 I N -0.892 119.719 120.570 0.068 0.000 2.163 312 I HA -0.205 3.967 4.170 0.002 0.000 0.240 312 I C 2.455 178.645 176.117 0.122 0.000 1.081 312 I CA 1.288 62.635 61.300 0.078 0.000 1.353 312 I CB -0.691 37.350 38.000 0.067 0.000 1.054 312 I HN -0.151 nan 8.210 nan 0.000 0.407 313 L N 0.028 121.341 121.223 0.151 0.000 2.131 313 L HA -0.226 4.115 4.340 0.002 0.000 0.210 313 L C 2.439 179.477 176.870 0.279 0.000 1.092 313 L CA 1.263 56.267 54.840 0.273 0.000 0.759 313 L CB -0.567 41.612 42.059 0.201 0.000 0.903 313 L HN 0.328 nan 8.230 nan 0.000 0.435 314 Q N -0.360 119.539 119.800 0.165 0.000 2.439 314 Q HA -0.216 4.126 4.340 0.002 0.000 0.211 314 Q C 2.056 178.100 176.000 0.074 0.000 0.978 314 Q CA 0.775 56.651 55.803 0.123 0.000 0.897 314 Q CB -0.029 28.763 28.738 0.091 0.000 0.956 314 Q HN 0.586 nan 8.270 nan 0.000 0.483 315 Q N -0.860 118.979 119.800 0.064 0.000 2.226 315 Q HA -0.120 4.222 4.340 0.002 0.000 0.204 315 Q C 1.460 177.433 176.000 -0.044 0.000 0.975 315 Q CA 1.141 56.954 55.803 0.017 0.000 0.866 315 Q CB 0.416 29.168 28.738 0.024 0.000 0.915 315 Q HN 0.216 nan 8.270 nan 0.000 0.440 316 V N -1.644 118.203 119.914 -0.111 0.000 3.350 316 V HA 0.129 4.250 4.120 0.002 0.000 0.246 316 V C -0.172 175.640 176.094 -0.470 0.000 1.363 316 V CA 0.188 62.276 62.300 -0.353 0.000 1.162 316 V CB 0.518 31.999 31.823 -0.570 0.000 0.947 316 V HN 0.041 nan 8.190 nan 0.000 0.454 317 F N 0.574 120.536 119.950 0.020 0.000 2.483 317 F HA 0.557 5.085 4.527 0.002 0.000 0.329 317 F C 0.179 175.974 175.800 -0.009 0.000 1.064 317 F CA -1.190 56.800 58.000 -0.017 0.000 0.986 317 F CB 0.632 39.609 39.000 -0.038 0.000 1.218 317 F HN -0.144 nan 8.300 nan 0.000 0.484 318 D N 2.057 122.564 120.400 0.179 0.000 2.422 318 D HA 0.372 5.014 4.640 0.002 0.000 0.227 318 D C -1.168 175.208 176.300 0.128 0.000 1.190 318 D CA 0.294 54.361 54.000 0.112 0.000 0.905 318 D CB 0.560 41.399 40.800 0.065 0.000 1.034 318 D HN 0.347 nan 8.370 nan 0.000 0.507 319 V N 2.652 122.647 119.914 0.135 0.000 3.120 319 V HA 0.743 4.864 4.120 0.002 0.000 0.303 319 V C -1.441 174.729 176.094 0.126 0.000 1.238 319 V CA -0.457 61.923 62.300 0.133 0.000 1.008 319 V CB 2.252 34.146 31.823 0.118 0.000 1.064 319 V HN 0.495 nan 8.190 nan 0.000 0.434 320 K N 4.189 124.669 120.400 0.133 0.000 2.495 320 K HA 0.770 5.091 4.320 0.002 0.000 0.268 320 K C -1.006 175.660 176.600 0.111 0.000 1.008 320 K CA -0.746 55.608 56.287 0.112 0.000 0.882 320 K CB 1.349 33.914 32.500 0.109 0.000 1.443 320 K HN 1.387 nan 8.250 nan 0.000 0.447 321 L N 2.925 124.184 121.223 0.059 0.000 2.540 321 L HA 0.272 4.614 4.340 0.002 0.000 0.276 321 L C -1.797 175.093 176.870 0.033 0.000 1.212 321 L CA -0.816 54.008 54.840 -0.027 0.000 0.893 321 L CB -0.260 41.711 42.059 -0.147 0.000 1.138 321 L HN 0.756 nan 8.230 nan 0.000 0.491 322 P HA 0.114 nan 4.420 nan 0.000 0.275 322 P C -0.265 177.145 177.300 0.184 0.000 1.266 322 P CA -0.328 62.846 63.100 0.125 0.000 0.793 322 P CB 0.621 32.400 31.700 0.131 0.000 1.074 323 D N -0.711 119.774 120.400 0.141 0.000 2.117 323 D HA 0.065 4.706 4.640 0.002 0.000 0.197 323 D C 0.930 177.298 176.300 0.113 0.000 0.987 323 D CA 1.657 55.736 54.000 0.132 0.000 0.829 323 D CB -0.066 40.784 40.800 0.084 0.000 0.961 323 D HN 0.566 nan 8.370 nan 0.000 0.460 324 A N -1.320 121.524 122.820 0.040 0.000 2.483 324 A HA 0.600 4.922 4.320 0.002 0.000 0.306 324 A C -0.712 176.766 177.584 -0.177 0.000 1.137 324 A CA 0.190 52.133 52.037 -0.156 0.000 0.626 324 A CB 0.691 19.639 19.000 -0.087 0.000 1.352 324 A HN 0.576 nan 8.150 nan 0.000 0.508 325 S N -2.569 112.959 115.700 -0.286 0.000 3.960 325 S HA 0.074 4.546 4.470 0.002 0.000 0.671 325 S C -0.008 174.410 174.600 -0.303 0.000 1.405 325 S CA 1.075 59.018 58.200 -0.429 0.000 1.519 325 S CB -1.703 61.142 63.200 -0.592 0.000 0.362 325 S HN 2.292 nan 8.310 nan 0.000 1.244 326 F N -0.383 119.335 119.950 -0.386 0.000 2.668 326 F HA 0.669 5.197 4.527 0.002 0.000 0.297 326 F C -0.006 175.717 175.800 -0.128 0.000 1.124 326 F CA -1.544 56.350 58.000 -0.177 0.000 1.353 326 F CB -0.865 37.818 39.000 -0.528 0.000 0.992 326 F HN 0.525 nan 8.300 nan 0.000 0.524 327 Y N 1.225 121.730 120.300 0.342 0.000 2.387 327 Y HA 0.610 5.161 4.550 0.002 0.000 0.330 327 Y C 0.148 176.251 175.900 0.339 0.000 1.133 327 Y CA -1.952 56.307 58.100 0.264 0.000 1.152 327 Y CB 1.339 39.806 38.460 0.013 0.000 1.215 327 Y HN -0.090 nan 8.280 nan 0.000 0.466 328 I N 2.488 123.316 120.570 0.431 0.000 2.339 328 I HA 0.098 4.270 4.170 0.002 0.000 0.290 328 I C -0.777 175.517 176.117 0.295 0.000 0.994 328 I CA -0.503 60.990 61.300 0.322 0.000 1.191 328 I CB 1.099 39.211 38.000 0.187 0.000 1.343 328 I HN 0.626 nan 8.210 nan 0.000 0.458 329 W N 8.946 130.233 121.300 -0.021 0.000 2.228 329 W HA 0.325 4.986 4.660 0.001 0.000 0.364 329 W C -1.382 175.147 176.519 0.017 0.000 0.917 329 W CA -0.902 56.373 57.345 -0.116 0.000 1.513 329 W CB 0.991 30.208 29.460 -0.404 0.000 1.494 329 W HN 0.311 nan 8.180 nan 0.000 0.346 330 L N 6.323 127.484 121.223 -0.103 0.000 2.281 330 L HA 0.222 4.563 4.340 0.002 0.000 0.285 330 L C 0.369 176.962 176.870 -0.461 0.000 1.074 330 L CA 0.096 54.779 54.840 -0.261 0.000 0.817 330 L CB 0.851 42.667 42.059 -0.404 0.000 1.168 330 L HN 0.266 nan 8.230 nan 0.000 0.434 331 K N 4.276 124.433 120.400 -0.405 0.000 2.412 331 K HA 0.217 4.538 4.320 0.002 0.000 0.284 331 K C -0.971 175.250 176.600 -0.633 0.000 1.046 331 K CA -0.436 55.413 56.287 -0.730 0.000 0.999 331 K CB 0.516 32.760 32.500 -0.426 0.000 0.941 331 K HN 0.538 nan 8.250 nan 0.000 0.474 332 V N 8.505 127.953 119.914 -0.776 0.000 2.455 332 V HA 0.051 4.172 4.120 0.002 0.000 0.273 332 V C -1.483 174.397 176.094 -0.357 0.000 1.045 332 V CA -1.470 60.406 62.300 -0.707 0.000 0.976 332 V CB 1.003 32.391 31.823 -0.726 0.000 0.993 332 V HN 0.852 nan 8.190 nan 0.000 0.475 333 P HA -0.199 nan 4.420 nan 0.000 0.215 333 P C 0.991 178.255 177.300 -0.059 0.000 1.163 333 P CA 1.596 64.662 63.100 -0.057 0.000 0.894 333 P CB 0.124 31.845 31.700 0.035 0.000 0.791 334 D N -2.679 117.706 120.400 -0.025 0.000 2.328 334 D HA 0.125 4.767 4.640 0.002 0.000 0.221 334 D C 1.352 177.617 176.300 -0.058 0.000 1.072 334 D CA 0.489 54.481 54.000 -0.014 0.000 0.850 334 D CB -0.784 40.044 40.800 0.046 0.000 0.922 334 D HN 0.267 nan 8.370 nan 0.000 0.516 335 G N 0.429 109.150 108.800 -0.132 0.000 2.205 335 G HA2 -0.285 3.677 3.960 0.002 0.000 0.261 335 G HA3 -0.285 3.677 3.960 0.002 0.000 0.261 335 G C -0.049 174.766 174.900 -0.142 0.000 0.980 335 G CA 0.229 45.229 45.100 -0.166 0.000 0.632 335 G HN 0.537 nan 8.290 nan 0.000 0.533 336 D N 1.582 121.929 120.400 -0.087 0.000 2.499 336 D HA 0.330 4.972 4.640 0.002 0.000 0.225 336 D C 1.566 177.839 176.300 -0.045 0.000 1.124 336 D CA 0.019 53.991 54.000 -0.047 0.000 0.938 336 D CB 0.119 40.925 40.800 0.011 0.000 1.014 336 D HN 0.384 nan 8.370 nan 0.000 0.517 337 D N 2.733 123.058 120.400 -0.125 0.000 2.219 337 D HA -0.192 4.450 4.640 0.002 0.000 0.205 337 D C 1.867 178.131 176.300 -0.060 0.000 0.970 337 D CA -0.001 53.913 54.000 -0.142 0.000 0.851 337 D CB 0.234 40.889 40.800 -0.243 0.000 0.943 337 D HN 0.322 nan 8.370 nan 0.000 0.488 338 L N 1.474 122.647 121.223 -0.083 0.000 2.027 338 L HA 0.039 4.381 4.340 0.002 0.000 0.206 338 L C 2.526 179.415 176.870 0.032 0.000 1.074 338 L CA 1.894 56.696 54.840 -0.064 0.000 0.745 338 L CB -0.958 41.066 42.059 -0.060 0.000 0.898 338 L HN 0.084 nan 8.230 nan 0.000 0.433 339 A N -1.364 121.493 122.820 0.062 0.000 1.969 339 A HA -0.234 4.087 4.320 0.002 0.000 0.218 339 A C 2.255 179.937 177.584 0.164 0.000 1.169 339 A CA 1.629 53.726 52.037 0.100 0.000 0.635 339 A CB -1.076 17.983 19.000 0.098 0.000 0.810 339 A HN 0.495 nan 8.150 nan 0.000 0.445 340 F N 0.847 120.813 119.950 0.027 0.000 2.075 340 F HA -0.119 4.409 4.527 0.002 0.000 0.297 340 F C 2.613 178.447 175.800 0.057 0.000 1.113 340 F CA 1.457 59.482 58.000 0.041 0.000 1.218 340 F CB -0.419 38.515 39.000 -0.111 0.000 0.984 340 F HN 0.251 nan 8.300 nan 0.000 0.472 341 A N 0.190 123.119 122.820 0.181 0.000 1.902 341 A HA -0.188 4.133 4.320 0.002 0.000 0.217 341 A C 2.293 179.936 177.584 0.098 0.000 1.181 341 A CA 1.709 53.809 52.037 0.106 0.000 0.623 341 A CB -0.707 18.338 19.000 0.075 0.000 0.818 341 A HN 0.438 nan 8.150 nan 0.000 0.443 342 R N -0.796 119.762 120.500 0.096 0.000 2.081 342 R HA -0.150 4.191 4.340 0.002 0.000 0.235 342 R C 2.203 178.577 176.300 0.123 0.000 1.131 342 R CA 1.535 57.711 56.100 0.125 0.000 0.960 342 R CB -0.352 30.003 30.300 0.093 0.000 0.856 342 R HN 0.622 nan 8.270 nan 0.000 0.436 343 N N 0.762 119.498 118.700 0.061 0.000 2.142 343 N HA -0.084 4.657 4.740 0.002 0.000 0.186 343 N C 1.632 177.135 175.510 -0.012 0.000 1.023 343 N CA 1.089 54.146 53.050 0.011 0.000 0.852 343 N CB -0.061 38.427 38.487 0.002 0.000 0.998 343 N HN 0.111 nan 8.380 nan 0.000 0.424 344 L N -0.824 120.380 121.223 -0.032 0.000 2.083 344 L HA -0.154 4.187 4.340 0.002 0.000 0.209 344 L C 2.303 179.221 176.870 0.079 0.000 1.083 344 L CA 0.946 55.775 54.840 -0.018 0.000 0.752 344 L CB -0.523 41.499 42.059 -0.061 0.000 0.899 344 L HN 0.454 nan 8.230 nan 0.000 0.433 345 W N 1.241 122.509 121.300 -0.054 0.000 2.407 345 W HA -0.224 4.436 4.660 0.001 0.000 0.305 345 W C 2.401 178.901 176.519 -0.033 0.000 1.196 345 W CA 1.486 58.809 57.345 -0.037 0.000 1.311 345 W CB -0.115 29.328 29.460 -0.029 0.000 1.135 345 W HN 0.250 nan 8.180 nan 0.000 0.514 346 Q N 0.514 120.273 119.800 -0.068 0.000 2.119 346 Q HA -0.189 4.153 4.340 0.002 0.000 0.201 346 Q C 2.037 177.915 176.000 -0.204 0.000 0.972 346 Q CA 1.375 57.068 55.803 -0.183 0.000 0.847 346 Q CB -0.018 28.699 28.738 -0.035 0.000 0.903 346 Q HN 0.054 nan 8.270 nan 0.000 0.433 347 K N -1.216 119.100 120.400 -0.141 0.000 2.284 347 K HA 0.124 4.445 4.320 0.002 0.000 0.198 347 K C 0.973 177.491 176.600 -0.136 0.000 1.048 347 K CA 0.938 57.149 56.287 -0.128 0.000 0.987 347 K CB 0.882 33.321 32.500 -0.101 0.000 0.800 347 K HN 0.167 nan 8.250 nan 0.000 0.486 348 A N -0.481 122.254 122.820 -0.142 0.000 2.653 348 A HA 0.543 4.865 4.320 0.002 0.000 0.248 348 A C 0.686 178.189 177.584 -0.135 0.000 1.211 348 A CA 0.587 52.557 52.037 -0.110 0.000 0.991 348 A CB 0.504 19.475 19.000 -0.049 0.000 1.252 348 A HN 0.081 nan 8.150 nan 0.000 0.593 349 A N -0.528 122.128 122.820 -0.272 0.000 2.816 349 A HA -0.199 4.122 4.320 0.002 0.000 0.270 349 A C 0.203 177.838 177.584 0.084 0.000 1.413 349 A CA 1.288 53.113 52.037 -0.352 0.000 0.866 349 A CB -2.602 16.205 19.000 -0.322 0.000 1.032 349 A HN 0.668 nan 8.150 nan 0.000 0.642 350 I N 0.096 120.750 120.570 0.139 0.000 2.342 350 I HA 0.236 4.407 4.170 0.002 0.000 0.291 350 I C 0.645 176.912 176.117 0.251 0.000 1.010 350 I CA -0.024 61.379 61.300 0.172 0.000 1.308 350 I CB 1.278 39.332 38.000 0.090 0.000 1.400 350 I HN 0.380 nan 8.210 nan 0.000 0.488 351 Q N 6.322 126.228 119.800 0.176 0.000 2.368 351 Q HA 0.477 4.818 4.340 0.002 0.000 0.256 351 Q C -0.699 175.352 176.000 0.084 0.000 0.980 351 Q CA -0.569 55.238 55.803 0.007 0.000 0.887 351 Q CB 2.028 30.542 28.738 -0.374 0.000 1.221 351 Q HN 0.608 nan 8.270 nan 0.000 0.458 352 V N 0.239 120.220 119.914 0.110 0.000 3.046 352 V HA 0.635 4.757 4.120 0.002 0.000 0.316 352 V C -1.020 175.182 176.094 0.180 0.000 1.104 352 V CA -1.282 61.122 62.300 0.174 0.000 1.006 352 V CB 1.734 33.658 31.823 0.169 0.000 1.058 352 V HN 0.579 nan 8.190 nan 0.000 0.440 353 L N 3.837 125.184 121.223 0.205 0.000 2.265 353 L HA 0.668 5.009 4.340 0.002 0.000 0.289 353 L C -2.481 174.430 176.870 0.067 0.000 1.033 353 L CA -1.912 53.049 54.840 0.201 0.000 0.814 353 L CB 1.000 43.211 42.059 0.253 0.000 1.203 353 L HN 0.549 nan 8.230 nan 0.000 0.423 354 P HA 0.061 nan 4.420 nan 0.000 0.261 354 P C 0.750 177.908 177.300 -0.236 0.000 1.183 354 P CA 0.314 63.216 63.100 -0.330 0.000 0.761 354 P CB 0.763 31.967 31.700 -0.827 0.000 0.785 355 G N 4.732 113.463 108.800 -0.115 0.000 2.448 355 G HA2 -0.271 3.691 3.960 0.002 0.000 0.219 355 G HA3 -0.271 3.691 3.960 0.002 0.000 0.219 355 G C 1.369 176.332 174.900 0.106 0.000 1.127 355 G CA 0.310 45.496 45.100 0.142 0.000 0.766 355 G HN 0.587 nan 8.290 nan 0.000 0.552 356 R N -0.727 119.732 120.500 -0.068 0.000 2.200 356 R HA -0.026 4.315 4.340 0.002 0.000 0.234 356 R C 1.696 178.070 176.300 0.123 0.000 1.127 356 R CA 1.226 57.317 56.100 -0.013 0.000 0.989 356 R CB -0.629 29.625 30.300 -0.078 0.000 0.869 356 R HN 0.280 nan 8.270 nan 0.000 0.459 357 F N 1.207 121.158 119.950 0.001 0.000 2.604 357 F HA 0.140 4.668 4.527 0.002 0.000 0.298 357 F C 1.633 177.352 175.800 -0.136 0.000 1.131 357 F CA 0.056 58.031 58.000 -0.043 0.000 1.457 357 F CB -0.133 38.856 39.000 -0.017 0.000 1.095 357 F HN -0.023 nan 8.300 nan 0.000 0.574 358 L N -1.225 119.999 121.223 0.001 0.000 2.667 358 L HA 0.440 4.782 4.340 0.002 0.000 0.232 358 L C 0.571 177.149 176.870 -0.486 0.000 1.138 358 L CA -0.099 54.561 54.840 -0.299 0.000 0.921 358 L CB -0.275 41.639 42.059 -0.242 0.000 1.180 358 L HN -0.033 nan 8.230 nan 0.000 0.487 359 A N 0.150 122.855 122.820 -0.192 0.000 2.515 359 A HA 0.717 5.039 4.320 0.002 0.000 0.296 359 A C -0.913 176.712 177.584 0.069 0.000 1.094 359 A CA -0.600 51.413 52.037 -0.040 0.000 0.718 359 A CB 1.799 20.803 19.000 0.006 0.000 1.307 359 A HN 0.118 nan 8.150 nan 0.000 0.408 360 R N 0.428 120.896 120.500 -0.054 0.000 2.604 360 R HA 0.422 4.763 4.340 0.002 0.000 0.287 360 R C -0.979 175.224 176.300 -0.162 0.000 0.970 360 R CA -0.512 55.474 56.100 -0.189 0.000 0.946 360 R CB 0.827 30.803 30.300 -0.540 0.000 1.127 360 R HN 0.897 nan 8.270 nan 0.000 0.473 361 D N 1.294 121.651 120.400 -0.073 0.000 2.493 361 D HA 0.048 4.690 4.640 0.002 0.000 0.240 361 D C -0.068 176.214 176.300 -0.031 0.000 1.142 361 D CA 0.035 54.015 54.000 -0.033 0.000 0.872 361 D CB 0.983 41.778 40.800 -0.009 0.000 1.173 361 D HN 0.532 nan 8.370 nan 0.000 0.467 362 T N -2.911 111.639 114.554 -0.006 0.000 2.804 362 T HA 0.600 4.951 4.350 0.002 0.000 0.290 362 T C 1.154 175.867 174.700 0.022 0.000 1.099 362 T CA -0.379 61.732 62.100 0.019 0.000 1.011 362 T CB 0.895 69.785 68.868 0.036 0.000 1.291 362 T HN 0.378 nan 8.240 nan 0.000 0.523 363 E N -0.585 119.632 120.200 0.029 0.000 2.331 363 E HA -0.103 4.249 4.350 0.002 0.000 0.199 363 E C 1.507 178.121 176.600 0.024 0.000 1.008 363 E CA 1.527 57.942 56.400 0.026 0.000 0.843 363 E CB -0.880 28.837 29.700 0.028 0.000 0.761 363 E HN 0.779 nan 8.360 nan 0.000 0.507 364 Q N -0.998 118.818 119.800 0.026 0.000 2.186 364 Q HA 0.443 4.785 4.340 0.002 0.000 0.241 364 Q C 0.665 176.679 176.000 0.024 0.000 0.849 364 Q CA -0.049 55.769 55.803 0.024 0.000 1.053 364 Q CB 0.825 29.578 28.738 0.026 0.000 1.146 364 Q HN 0.632 nan 8.270 nan 0.000 0.475 365 G N 2.167 110.980 108.800 0.021 0.000 2.795 365 G HA2 -0.253 3.709 3.960 0.002 0.000 0.664 365 G HA3 -0.253 3.709 3.960 0.002 0.000 0.664 365 G C -0.767 174.146 174.900 0.022 0.000 1.381 365 G CA -0.762 44.351 45.100 0.022 0.000 0.853 365 G HN 0.339 nan 8.290 nan 0.000 0.545 366 N N 1.420 120.135 118.700 0.025 0.000 2.406 366 N HA 0.356 5.097 4.740 0.002 0.000 0.251 366 N C -0.768 174.782 175.510 0.067 0.000 1.069 366 N CA -1.607 51.460 53.050 0.029 0.000 0.947 366 N CB 1.400 39.903 38.487 0.026 0.000 1.111 366 N HN 0.287 nan 8.380 nan 0.000 0.497 367 P HA 0.097 nan 4.420 nan 0.000 0.245 367 P C 0.934 178.382 177.300 0.247 0.000 1.212 367 P CA 0.287 63.473 63.100 0.144 0.000 0.774 367 P CB 0.152 31.916 31.700 0.107 0.000 0.999 368 G N -0.097 108.834 108.800 0.217 0.000 2.603 368 G HA2 -0.060 3.902 3.960 0.002 0.000 0.214 368 G HA3 -0.060 3.902 3.960 0.002 0.000 0.214 368 G C 0.607 175.611 174.900 0.174 0.000 1.140 368 G CA -0.086 45.205 45.100 0.317 0.000 0.800 368 G HN 0.266 nan 8.290 nan 0.000 0.533 369 E N -0.111 120.148 120.200 0.098 0.000 2.413 369 E HA 0.367 4.718 4.350 0.002 0.000 0.263 369 E C 1.195 177.780 176.600 -0.025 0.000 1.015 369 E CA 0.595 56.997 56.400 0.004 0.000 0.916 369 E CB 0.530 30.229 29.700 -0.002 0.000 0.947 369 E HN 0.264 nan 8.360 nan 0.000 0.440 370 G N 2.296 110.988 108.800 -0.181 0.000 2.176 370 G HA2 -0.281 3.681 3.960 0.002 0.000 0.253 370 G HA3 -0.281 3.681 3.960 0.002 0.000 0.253 370 G C -0.571 173.867 174.900 -0.770 0.000 0.979 370 G CA -0.042 44.828 45.100 -0.382 0.000 0.641 370 G HN 0.474 nan 8.290 nan 0.000 0.530 371 Y N -0.980 118.969 120.300 -0.585 0.000 2.545 371 Y HA 0.612 5.163 4.550 0.002 0.000 0.348 371 Y C 0.315 175.739 175.900 -0.795 0.000 1.002 371 Y CA -0.628 56.896 58.100 -0.961 0.000 1.039 371 Y CB 2.447 39.747 38.460 -1.934 0.000 1.271 371 Y HN 0.595 nan 8.280 nan 0.000 0.467 372 V N -0.115 119.478 119.914 -0.534 0.000 2.680 372 V HA 0.650 4.771 4.120 0.002 0.000 0.309 372 V C -0.665 175.407 176.094 -0.038 0.000 1.052 372 V CA -1.258 60.901 62.300 -0.236 0.000 0.908 372 V CB 1.819 33.565 31.823 -0.128 0.000 1.001 372 V HN 0.847 nan 8.190 nan 0.000 0.431 373 R N 3.239 123.863 120.500 0.205 0.000 2.265 373 R HA 0.670 5.012 4.340 0.002 0.000 0.314 373 R C -1.135 175.306 176.300 0.235 0.000 1.053 373 R CA -0.468 55.816 56.100 0.306 0.000 0.931 373 R CB 0.795 31.233 30.300 0.230 0.000 1.024 373 R HN 0.869 nan 8.270 nan 0.000 0.457 374 I N 3.484 124.205 120.570 0.252 0.000 2.406 374 I HA 0.335 4.506 4.170 0.002 0.000 0.290 374 I C -0.260 176.046 176.117 0.315 0.000 0.999 374 I CA -0.692 60.742 61.300 0.223 0.000 1.124 374 I CB 2.035 40.106 38.000 0.118 0.000 1.289 374 I HN 0.632 nan 8.210 nan 0.000 0.441 375 A N 7.461 130.458 122.820 0.293 0.000 2.276 375 A HA 0.646 4.968 4.320 0.002 0.000 0.316 375 A C -0.197 177.408 177.584 0.035 0.000 1.229 375 A CA -0.474 51.704 52.037 0.235 0.000 0.851 375 A CB 0.433 19.576 19.000 0.238 0.000 1.165 375 A HN 0.779 nan 8.150 nan 0.000 0.513 376 L N 4.499 125.710 121.223 -0.020 0.000 2.536 376 L HA 0.140 4.482 4.340 0.002 0.000 0.242 376 L C 1.127 177.969 176.870 -0.046 0.000 1.280 376 L CA -0.264 54.535 54.840 -0.068 0.000 1.221 376 L CB -0.078 41.851 42.059 -0.217 0.000 1.449 376 L HN 0.791 nan 8.230 nan 0.000 0.405 377 V N -2.359 117.448 119.914 -0.177 0.000 3.263 377 V HA 0.337 4.458 4.120 0.002 0.000 0.248 377 V C 1.377 177.375 176.094 -0.161 0.000 1.145 377 V CA 0.290 62.414 62.300 -0.293 0.000 1.107 377 V CB 0.017 31.542 31.823 -0.498 0.000 0.797 377 V HN 0.403 nan 8.190 nan 0.000 0.467 378 A N 2.538 125.309 122.820 -0.082 0.000 2.387 378 A HA 0.391 4.712 4.320 0.002 0.000 0.251 378 A C 0.308 177.891 177.584 -0.002 0.000 1.113 378 A CA 0.410 52.428 52.037 -0.032 0.000 0.794 378 A CB -0.361 18.630 19.000 -0.014 0.000 1.069 378 A HN 0.793 nan 8.150 nan 0.000 0.506 379 D N -0.626 119.775 120.400 0.001 0.000 2.361 379 D HA 0.120 4.761 4.640 0.002 0.000 0.239 379 D C 0.936 177.231 176.300 -0.009 0.000 1.200 379 D CA 0.082 54.079 54.000 -0.005 0.000 0.915 379 D CB 0.552 41.341 40.800 -0.017 0.000 1.170 379 D HN 0.285 nan 8.370 nan 0.000 0.444 380 V N 1.273 121.177 119.914 -0.016 0.000 2.332 380 V HA -0.278 3.843 4.120 0.002 0.000 0.248 380 V C 2.219 178.308 176.094 -0.009 0.000 1.055 380 V CA 2.865 65.158 62.300 -0.011 0.000 1.038 380 V CB -0.987 30.830 31.823 -0.010 0.000 0.651 380 V HN 0.754 nan 8.190 nan 0.000 0.450 381 A N -0.956 121.858 122.820 -0.009 0.000 1.908 381 A HA -0.221 4.100 4.320 0.002 0.000 0.218 381 A C 2.348 179.931 177.584 -0.002 0.000 1.181 381 A CA 2.710 54.744 52.037 -0.005 0.000 0.627 381 A CB -1.208 17.788 19.000 -0.007 0.000 0.818 381 A HN 0.570 nan 8.150 nan 0.000 0.445 382 T N -0.804 113.749 114.554 -0.002 0.000 2.746 382 T HA -0.176 4.176 4.350 0.002 0.000 0.267 382 T C 1.925 176.627 174.700 0.003 0.000 1.039 382 T CA 1.560 63.662 62.100 0.002 0.000 1.142 382 T CB -0.659 68.211 68.868 0.004 0.000 0.866 382 T HN 0.585 nan 8.240 nan 0.000 0.444 383 C N 0.912 120.208 119.300 -0.006 0.000 2.429 383 C HA 0.001 4.462 4.460 0.002 0.000 0.277 383 C C 2.864 177.848 174.990 -0.010 0.000 1.262 383 C CA 0.114 59.123 59.018 -0.016 0.000 1.733 383 C CB -1.171 26.544 27.740 -0.042 0.000 2.010 383 C HN 0.346 nan 8.230 nan 0.000 0.483 384 V N 1.201 121.111 119.914 -0.006 0.000 2.295 384 V HA -0.242 3.879 4.120 0.002 0.000 0.246 384 V C 2.539 178.642 176.094 0.014 0.000 1.049 384 V CA 2.241 64.543 62.300 0.004 0.000 1.024 384 V CB -0.674 31.152 31.823 0.006 0.000 0.648 384 V HN 0.588 nan 8.190 nan 0.000 0.447 385 K N 0.241 120.648 120.400 0.012 0.000 2.057 385 K HA -0.183 4.139 4.320 0.002 0.000 0.207 385 K C 2.178 178.791 176.600 0.022 0.000 1.049 385 K CA 1.574 57.870 56.287 0.015 0.000 0.931 385 K CB -0.352 32.153 32.500 0.009 0.000 0.714 385 K HN 0.413 nan 8.250 nan 0.000 0.440 386 A N 1.108 123.941 122.820 0.023 0.000 1.883 386 A HA -0.142 4.179 4.320 0.002 0.000 0.217 386 A C 2.357 179.970 177.584 0.048 0.000 1.186 386 A CA 2.008 54.065 52.037 0.033 0.000 0.624 386 A CB -0.923 18.097 19.000 0.033 0.000 0.822 386 A HN 0.508 nan 8.150 nan 0.000 0.444 387 A N -0.295 122.551 122.820 0.044 0.000 1.902 387 A HA -0.184 4.137 4.320 0.002 0.000 0.217 387 A C 1.920 179.562 177.584 0.097 0.000 1.181 387 A CA 1.722 53.799 52.037 0.068 0.000 0.623 387 A CB -0.584 18.444 19.000 0.047 0.000 0.818 387 A HN 0.642 nan 8.150 nan 0.000 0.443 388 E N -0.169 120.072 120.200 0.068 0.000 2.085 388 E HA -0.198 4.153 4.350 0.002 0.000 0.194 388 E C 1.510 178.152 176.600 0.070 0.000 0.994 388 E CA 1.280 57.718 56.400 0.065 0.000 0.801 388 E CB -0.198 29.526 29.700 0.040 0.000 0.743 388 E HN 0.541 nan 8.360 nan 0.000 0.453 389 D N 0.506 120.941 120.400 0.059 0.000 2.117 389 D HA -0.113 4.529 4.640 0.002 0.000 0.198 389 D C 1.993 178.347 176.300 0.089 0.000 0.982 389 D CA 0.784 54.814 54.000 0.050 0.000 0.828 389 D CB -0.165 40.651 40.800 0.026 0.000 0.967 389 D HN 0.185 nan 8.370 nan 0.000 0.464 390 I N 0.431 121.079 120.570 0.131 0.000 2.179 390 I HA -0.236 3.936 4.170 0.002 0.000 0.242 390 I C 2.450 178.791 176.117 0.374 0.000 1.088 390 I CA 0.637 62.075 61.300 0.229 0.000 1.357 390 I CB -0.204 37.920 38.000 0.208 0.000 1.051 390 I HN -0.118 nan 8.210 nan 0.000 0.409 391 V N 0.998 121.100 119.914 0.314 0.000 2.332 391 V HA -0.297 3.825 4.120 0.002 0.000 0.248 391 V C 2.632 178.812 176.094 0.144 0.000 1.055 391 V CA 2.366 64.821 62.300 0.258 0.000 1.038 391 V CB -0.791 31.135 31.823 0.172 0.000 0.651 391 V HN 0.627 nan 8.190 nan 0.000 0.450 392 S N -0.222 115.534 115.700 0.093 0.000 2.423 392 S HA -0.066 4.406 4.470 0.002 0.000 0.231 392 S C 1.842 176.432 174.600 -0.018 0.000 1.014 392 S CA 1.197 59.413 58.200 0.026 0.000 0.965 392 S CB -0.548 62.657 63.200 0.009 0.000 0.785 392 S HN 0.538 nan 8.310 nan 0.000 0.495 393 L N -1.109 120.110 121.223 -0.008 0.000 2.395 393 L HA 0.135 4.477 4.340 0.002 0.000 0.218 393 L C 1.200 177.784 176.870 -0.476 0.000 1.130 393 L CA 0.893 55.612 54.840 -0.201 0.000 0.826 393 L CB -0.299 41.644 42.059 -0.193 0.000 0.941 393 L HN 0.325 nan 8.230 nan 0.000 0.451 394 Y N -1.378 118.928 120.300 0.010 0.000 2.660 394 Y HA 0.232 4.783 4.550 0.002 0.000 0.254 394 Y C 1.238 177.075 175.900 -0.104 0.000 1.176 394 Y CA -0.800 57.289 58.100 -0.019 0.000 1.195 394 Y CB 0.154 38.654 38.460 0.066 0.000 1.190 394 Y HN -0.078 nan 8.280 nan 0.000 0.535 395 R N 0.000 120.483 120.500 -0.029 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 395 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535