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 3itz_1_A DATA FIRST_RESID -3 DATA SEQUENCE HMLEMSQERP TFYRQELNKT IWEVPERYQN LSPVGSGAYG SVCAAFDTKT DATA SEQUENCE GLRVAVKKLS RPFQSIIHAK RTYRELRLLK HMKHENVIGL LDVFTPARSL DATA SEQUENCE EEFNDVYLVT HLMGADLNNI VKCQKLTDDH VQFLIYQILR GLKYIHSADI DATA SEQUENCE IHRDLKPSNL AVNEDCELKI LDFGLARHTD DEMTGYVATR WYRAPEIMLN DATA SEQUENCE WMHYNQTVDI WSVGCIMAEL LTGRTLFPGT DHIDQLKLIL RLVGTPGAEL DATA SEQUENCE LKKISSESAR NYIQSLTQMP KMNFANVFIG ANPLAVDLLE KMLVLDSDKR DATA SEQUENCE ITAAQALAHA YFAQYHDPDD EPVADPYDQS FESRDLLIDE WKSLTYDEVI DATA SEQUENCE SFVPPPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.326 175.328 -0.004 0.000 0.993 -3 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 -3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 -2 M N 2.961 122.626 119.600 0.109 0.000 2.291 -2 M HA 0.512 4.980 4.480 -0.020 0.000 0.324 -2 M C -1.035 175.295 176.300 0.050 0.000 1.148 -2 M CA -0.612 54.729 55.300 0.069 0.000 1.104 -2 M CB 1.102 33.723 32.600 0.035 0.000 1.483 -2 M HN 0.636 nan 8.290 nan 0.000 0.467 -1 L N 1.659 122.901 121.223 0.032 0.000 2.401 -1 L HA 0.453 4.781 4.340 -0.020 0.000 0.266 -1 L C -0.946 175.929 176.870 0.008 0.000 0.991 -1 L CA -0.921 53.928 54.840 0.015 0.000 0.818 -1 L CB 2.237 44.301 42.059 0.009 0.000 1.321 -1 L HN 0.576 nan 8.230 nan 0.000 0.413 0 E N 1.578 121.779 120.200 0.002 0.000 2.259 0 E HA 0.182 4.519 4.350 -0.020 0.000 0.281 0 E C 0.171 176.771 176.600 -0.000 0.000 1.027 0 E CA -0.159 56.241 56.400 -0.000 0.000 0.838 0 E CB 1.449 31.146 29.700 -0.005 0.000 1.066 0 E HN 0.424 nan 8.360 nan 0.000 0.401 1 M N 1.958 121.559 119.600 0.002 0.000 2.534 1 M HA 0.191 4.659 4.480 -0.020 0.000 0.263 1 M C -0.250 176.053 176.300 0.004 0.000 1.152 1 M CA 0.372 55.674 55.300 0.003 0.000 1.145 1 M CB 0.303 32.906 32.600 0.004 0.000 1.333 1 M HN 0.491 nan 8.290 nan 0.000 0.477 2 S N -1.410 114.293 115.700 0.005 0.000 2.638 2 S HA 0.646 5.104 4.470 -0.020 0.000 0.274 2 S C -1.020 173.585 174.600 0.009 0.000 1.157 2 S CA -1.058 57.147 58.200 0.008 0.000 0.826 2 S CB 1.732 64.939 63.200 0.011 0.000 1.139 2 S HN 0.225 nan 8.310 nan 0.000 0.474 3 Q N 0.474 120.282 119.800 0.014 0.000 2.312 3 Q HA 0.479 4.807 4.340 -0.020 0.000 0.263 3 Q C -1.101 174.915 176.000 0.027 0.000 0.995 3 Q CA -0.605 55.209 55.803 0.018 0.000 0.853 3 Q CB 2.052 30.803 28.738 0.022 0.000 1.300 3 Q HN 0.757 nan 8.270 nan 0.000 0.448 4 E N 2.130 122.345 120.200 0.025 0.000 2.338 4 E HA 0.055 4.393 4.350 -0.020 0.000 0.272 4 E C -0.899 175.729 176.600 0.047 0.000 1.029 4 E CA -0.176 56.240 56.400 0.028 0.000 0.872 4 E CB 0.719 30.427 29.700 0.012 0.000 1.015 4 E HN 0.298 nan 8.360 nan 0.000 0.417 5 R N 5.556 126.096 120.500 0.067 0.000 2.229 5 R HA 0.327 4.655 4.340 -0.020 0.000 0.328 5 R C -1.997 174.361 176.300 0.096 0.000 1.009 5 R CA -1.803 54.366 56.100 0.115 0.000 0.864 5 R CB 0.556 30.945 30.300 0.148 0.000 1.085 5 R HN 0.562 nan 8.270 nan 0.000 0.453 6 P HA 0.089 nan 4.420 nan 0.000 0.273 6 P C -0.737 176.558 177.300 -0.008 0.000 1.250 6 P CA -0.284 62.771 63.100 -0.076 0.000 0.793 6 P CB 0.602 32.132 31.700 -0.284 0.000 1.011 7 T N 1.254 115.775 114.554 -0.055 0.000 2.869 7 T HA 0.366 4.703 4.350 -0.020 0.000 0.295 7 T C -0.132 174.546 174.700 -0.036 0.000 0.987 7 T CA 0.315 62.444 62.100 0.049 0.000 1.109 7 T CB -0.214 68.672 68.868 0.030 0.000 0.932 7 T HN 0.129 nan 8.240 nan 0.000 0.518 8 F N 2.510 122.484 119.950 0.039 0.000 2.492 8 F HA 0.571 5.085 4.527 -0.021 0.000 0.327 8 F C -0.103 175.784 175.800 0.145 0.000 1.079 8 F CA -1.117 56.908 58.000 0.041 0.000 0.967 8 F CB 1.294 40.289 39.000 -0.008 0.000 1.169 8 F HN 0.573 nan 8.300 nan 0.000 0.472 9 Y N -0.242 120.149 120.300 0.153 0.000 2.536 9 Y HA 0.806 5.344 4.550 -0.020 0.000 0.347 9 Y C -0.970 175.023 175.900 0.154 0.000 1.000 9 Y CA -1.841 56.333 58.100 0.123 0.000 1.051 9 Y CB 1.148 39.647 38.460 0.066 0.000 1.259 9 Y HN 0.508 nan 8.280 nan 0.000 0.468 10 R N 2.132 122.722 120.500 0.150 0.000 2.540 10 R HA 0.553 4.881 4.340 -0.020 0.000 0.287 10 R C -1.230 175.139 176.300 0.115 0.000 0.980 10 R CA -0.994 55.161 56.100 0.092 0.000 0.966 10 R CB 1.700 32.072 30.300 0.121 0.000 1.106 10 R HN 0.874 nan 8.270 nan 0.000 0.480 11 Q N 1.241 121.108 119.800 0.112 0.000 2.364 11 Q HA 0.067 4.395 4.340 -0.020 0.000 0.257 11 Q C -1.786 174.307 176.000 0.156 0.000 0.956 11 Q CA -0.385 55.491 55.803 0.122 0.000 0.924 11 Q CB 2.192 30.974 28.738 0.072 0.000 1.413 11 Q HN 0.621 nan 8.270 nan 0.000 0.418 12 E N 4.367 124.640 120.200 0.122 0.000 2.044 12 E HA 0.180 4.517 4.350 -0.020 0.000 0.282 12 E C -0.475 176.166 176.600 0.069 0.000 1.031 12 E CA -0.108 56.369 56.400 0.129 0.000 0.824 12 E CB 0.654 30.414 29.700 0.100 0.000 1.076 12 E HN 0.539 nan 8.360 nan 0.000 0.395 13 L N 3.706 124.961 121.223 0.054 0.000 2.588 13 L HA 0.191 4.519 4.340 -0.020 0.000 0.194 13 L C 0.832 177.692 176.870 -0.017 0.000 1.070 13 L CA 0.891 55.685 54.840 -0.076 0.000 0.852 13 L CB -0.408 41.407 42.059 -0.407 0.000 1.199 13 L HN 0.485 nan 8.230 nan 0.000 0.486 14 N N 0.208 118.973 118.700 0.109 0.000 2.451 14 N HA 0.040 4.768 4.740 -0.020 0.000 0.264 14 N C 0.021 175.618 175.510 0.145 0.000 1.167 14 N CA -0.048 53.094 53.050 0.154 0.000 0.898 14 N CB 0.253 38.910 38.487 0.284 0.000 1.176 14 N HN -0.001 nan 8.380 nan 0.000 0.507 15 K N -0.856 119.612 120.400 0.114 0.000 3.547 15 K HA -0.136 4.172 4.320 -0.020 0.000 0.309 15 K C -0.307 176.360 176.600 0.111 0.000 1.324 15 K CA 1.242 57.583 56.287 0.089 0.000 0.988 15 K CB -2.107 30.428 32.500 0.060 0.000 1.261 15 K HN 0.540 nan 8.250 nan 0.000 0.444 16 T N -1.847 112.818 114.554 0.184 0.000 2.924 16 T HA 0.741 5.078 4.350 -0.020 0.000 0.291 16 T C 0.515 175.388 174.700 0.287 0.000 1.045 16 T CA -0.953 61.254 62.100 0.179 0.000 1.015 16 T CB 2.181 71.117 68.868 0.114 0.000 1.103 16 T HN 0.114 nan 8.240 nan 0.000 0.496 17 I N 2.118 122.806 120.570 0.197 0.000 2.337 17 I HA 0.237 4.395 4.170 -0.020 0.000 0.291 17 I C -0.671 175.619 176.117 0.289 0.000 1.046 17 I CA -0.465 60.974 61.300 0.232 0.000 1.324 17 I CB 0.359 38.442 38.000 0.138 0.000 1.409 17 I HN 0.569 nan 8.210 nan 0.000 0.494 18 W N 5.943 127.310 121.300 0.112 0.000 2.338 18 W HA 0.381 5.028 4.660 -0.021 0.000 0.307 18 W C 0.305 176.864 176.519 0.065 0.000 1.167 18 W CA -0.505 56.952 57.345 0.186 0.000 1.208 18 W CB 0.651 30.201 29.460 0.150 0.000 1.228 18 W HN 0.372 nan 8.180 nan 0.000 0.499 19 E N 3.148 123.491 120.200 0.238 0.000 2.141 19 E HA 0.472 4.809 4.350 -0.020 0.000 0.259 19 E C -1.163 175.466 176.600 0.050 0.000 0.883 19 E CA -0.538 55.926 56.400 0.107 0.000 0.744 19 E CB 1.003 30.783 29.700 0.133 0.000 1.150 19 E HN 0.338 nan 8.360 nan 0.000 0.420 20 V N 1.544 121.421 119.914 -0.061 0.000 2.962 20 V HA 0.721 4.828 4.120 -0.020 0.000 0.313 20 V C -2.798 172.984 176.094 -0.520 0.000 1.099 20 V CA -2.898 59.226 62.300 -0.293 0.000 0.971 20 V CB 1.674 33.410 31.823 -0.146 0.000 1.028 20 V HN 0.491 nan 8.190 nan 0.000 0.430 21 P HA 0.186 nan 4.420 nan 0.000 0.266 21 P C 0.676 177.816 177.300 -0.267 0.000 1.195 21 P CA 0.247 62.822 63.100 -0.874 0.000 0.768 21 P CB 0.457 31.599 31.700 -0.929 0.000 0.838 22 E N 2.485 122.593 120.200 -0.152 0.000 2.187 22 E HA -0.312 4.026 4.350 -0.020 0.000 0.199 22 E C 1.903 178.427 176.600 -0.127 0.000 1.004 22 E CA 1.250 57.624 56.400 -0.043 0.000 0.813 22 E CB -0.161 29.467 29.700 -0.120 0.000 0.736 22 E HN 0.503 nan 8.360 nan 0.000 0.468 23 R N 0.406 120.718 120.500 -0.314 0.000 2.139 23 R HA -0.160 4.168 4.340 -0.020 0.000 0.243 23 R C 0.178 176.235 176.300 -0.406 0.000 1.145 23 R CA 1.066 56.902 56.100 -0.439 0.000 0.976 23 R CB -0.602 29.294 30.300 -0.672 0.000 0.866 23 R HN 0.100 nan 8.270 nan 0.000 0.449 24 Y N 2.121 122.399 120.300 -0.035 0.000 2.383 24 Y HA 0.314 4.852 4.550 -0.020 0.000 0.344 24 Y C 0.334 176.329 175.900 0.158 0.000 0.986 24 Y CA -0.579 57.539 58.100 0.031 0.000 1.175 24 Y CB 0.900 39.372 38.460 0.019 0.000 1.152 24 Y HN 0.025 nan 8.280 nan 0.000 0.511 25 Q N 1.621 121.595 119.800 0.290 0.000 2.458 25 Q HA 0.350 4.678 4.340 -0.020 0.000 0.282 25 Q C -0.341 175.800 176.000 0.235 0.000 1.106 25 Q CA -0.991 54.963 55.803 0.252 0.000 0.814 25 Q CB 1.881 30.729 28.738 0.182 0.000 1.425 25 Q HN 0.703 nan 8.270 nan 0.000 0.437 26 N N 0.208 119.010 118.700 0.170 0.000 2.727 26 N HA -0.187 4.541 4.740 -0.020 0.000 0.251 26 N C -0.982 174.579 175.510 0.085 0.000 1.040 26 N CA 0.376 53.493 53.050 0.111 0.000 0.712 26 N CB -1.465 37.078 38.487 0.093 0.000 0.912 26 N HN 0.380 nan 8.380 nan 0.000 0.545 27 L N 0.231 121.495 121.223 0.069 0.000 2.462 27 L HA 0.265 4.593 4.340 -0.020 0.000 0.272 27 L C 0.863 177.678 176.870 -0.090 0.000 1.166 27 L CA 0.842 55.663 54.840 -0.031 0.000 0.880 27 L CB 1.113 43.114 42.059 -0.097 0.000 1.142 27 L HN 0.250 nan 8.230 nan 0.000 0.473 28 S N 4.652 120.285 115.700 -0.110 0.000 2.677 28 S HA 0.586 5.044 4.470 -0.020 0.000 0.283 28 S C -2.710 171.820 174.600 -0.116 0.000 1.159 28 S CA -1.313 56.829 58.200 -0.096 0.000 1.001 28 S CB 1.397 64.576 63.200 -0.035 0.000 1.032 28 S HN 0.222 nan 8.310 nan 0.000 0.487 29 P HA 0.156 nan 4.420 nan 0.000 0.264 29 P C -0.752 176.537 177.300 -0.018 0.000 1.193 29 P CA -0.175 62.870 63.100 -0.091 0.000 0.763 29 P CB 0.459 32.114 31.700 -0.075 0.000 0.810 30 V N -0.434 119.497 119.914 0.030 0.000 2.960 30 V HA 0.874 4.982 4.120 -0.020 0.000 0.315 30 V C 1.092 177.273 176.094 0.144 0.000 1.087 30 V CA -0.246 62.103 62.300 0.083 0.000 0.982 30 V CB 1.039 32.920 31.823 0.097 0.000 1.039 30 V HN 0.772 nan 8.190 nan 0.000 0.437 31 G N 1.144 110.032 108.800 0.147 0.000 2.184 31 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.264 31 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.264 31 G C 0.618 175.455 174.900 -0.106 0.000 0.975 31 G CA 0.596 45.725 45.100 0.048 0.000 0.642 31 G HN 2.013 nan 8.290 nan 0.000 0.536 32 S N -1.661 114.018 115.700 -0.035 0.000 3.559 32 S HA 0.042 4.500 4.470 -0.020 0.000 0.369 32 S C 2.707 177.261 174.600 -0.078 0.000 0.987 32 S CA 2.073 60.245 58.200 -0.048 0.000 1.187 32 S CB -1.411 61.760 63.200 -0.049 0.000 0.914 32 S HN 2.720 nan 8.310 nan 0.000 0.480 33 G N -0.333 108.426 108.800 -0.067 0.000 2.225 33 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.254 33 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.254 33 G C 0.933 175.748 174.900 -0.142 0.000 0.988 33 G CA 0.858 45.916 45.100 -0.070 0.000 0.625 33 G HN 1.713 nan 8.290 nan 0.000 0.527 34 A N -0.730 121.911 122.820 -0.297 0.000 2.067 34 A HA 0.343 4.651 4.320 -0.020 0.000 0.219 34 A C 1.745 179.042 177.584 -0.478 0.000 1.158 34 A CA 2.095 53.856 52.037 -0.460 0.000 0.661 34 A CB -0.355 18.237 19.000 -0.680 0.000 0.801 34 A HN 0.880 nan 8.150 nan 0.000 0.452 35 Y N -1.541 118.745 120.300 -0.023 0.000 2.481 35 Y HA 0.448 4.985 4.550 -0.021 0.000 0.247 35 Y C 1.486 177.363 175.900 -0.038 0.000 1.151 35 Y CA -0.241 57.840 58.100 -0.033 0.000 1.238 35 Y CB -0.102 38.344 38.460 -0.024 0.000 1.179 35 Y HN 0.480 nan 8.280 nan 0.000 0.524 36 G N -0.204 108.633 108.800 0.062 0.000 2.451 36 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.208 36 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.208 36 G C -0.456 174.491 174.900 0.079 0.000 1.248 36 G CA -0.513 44.606 45.100 0.032 0.000 0.989 36 G HN -0.053 nan 8.290 nan 0.000 0.559 37 S N 0.514 116.263 115.700 0.081 0.000 3.530 37 S HA 0.488 4.945 4.470 -0.020 0.000 0.279 37 S C 0.103 174.905 174.600 0.338 0.000 1.280 37 S CA -0.020 58.307 58.200 0.212 0.000 0.946 37 S CB 0.022 63.310 63.200 0.146 0.000 1.501 37 S HN 0.966 nan 8.310 nan 0.000 0.498 38 V N 2.804 122.889 119.914 0.284 0.000 2.540 38 V HA 0.406 4.514 4.120 -0.020 0.000 0.302 38 V C -0.010 176.159 176.094 0.126 0.000 1.035 38 V CA -0.822 61.630 62.300 0.254 0.000 0.873 38 V CB 1.644 33.567 31.823 0.167 0.000 0.992 38 V HN 0.661 nan 8.190 nan 0.000 0.428 39 C N 3.935 123.262 119.300 0.046 0.000 2.382 39 C HA 0.823 5.271 4.460 -0.020 0.000 0.327 39 C C 0.865 175.833 174.990 -0.036 0.000 1.250 39 C CA -0.743 58.186 59.018 -0.149 0.000 1.707 39 C CB 1.048 28.490 27.740 -0.497 0.000 2.272 39 C HN 1.012 nan 8.230 nan 0.000 0.506 40 A N 2.588 125.393 122.820 -0.025 0.000 2.388 40 A HA 0.774 5.082 4.320 -0.020 0.000 0.257 40 A C 0.079 177.681 177.584 0.030 0.000 1.095 40 A CA 0.185 52.232 52.037 0.016 0.000 0.791 40 A CB 0.295 19.312 19.000 0.028 0.000 1.029 40 A HN 1.506 nan 8.150 nan 0.000 0.489 41 A N 0.911 123.781 122.820 0.084 0.000 2.609 41 A HA 0.663 4.971 4.320 -0.020 0.000 0.291 41 A C -1.338 176.393 177.584 0.244 0.000 1.096 41 A CA -0.480 51.647 52.037 0.149 0.000 0.684 41 A CB 0.807 19.890 19.000 0.140 0.000 1.282 41 A HN 1.404 nan 8.150 nan 0.000 0.412 42 F N 1.460 121.482 119.950 0.119 0.000 2.404 42 F HA 0.526 5.040 4.527 -0.020 0.000 0.354 42 F C -0.200 175.694 175.800 0.157 0.000 1.122 42 F CA -0.848 57.219 58.000 0.111 0.000 1.080 42 F CB 1.237 40.275 39.000 0.064 0.000 1.131 42 F HN 0.540 nan 8.300 nan 0.000 0.471 43 D N 4.108 124.233 120.400 -0.459 0.000 2.422 43 D HA 0.080 4.708 4.640 -0.020 0.000 0.227 43 D C 1.316 177.089 176.300 -0.878 0.000 1.190 43 D CA 0.148 53.883 54.000 -0.443 0.000 0.905 43 D CB 0.974 41.697 40.800 -0.128 0.000 1.034 43 D HN 0.681 nan 8.370 nan 0.000 0.507 44 T N 1.166 115.328 114.554 -0.654 0.000 2.929 44 T HA -0.158 4.180 4.350 -0.020 0.000 0.271 44 T C 1.540 176.073 174.700 -0.279 0.000 1.085 44 T CA 0.861 62.717 62.100 -0.406 0.000 1.125 44 T CB -0.024 68.780 68.868 -0.107 0.000 0.874 44 T HN 0.279 nan 8.240 nan 0.000 0.494 45 K N 0.934 121.152 120.400 -0.302 0.000 2.103 45 K HA -0.020 4.288 4.320 -0.020 0.000 0.204 45 K C 2.513 179.021 176.600 -0.153 0.000 1.052 45 K CA 1.739 57.904 56.287 -0.203 0.000 0.945 45 K CB -0.140 32.231 32.500 -0.215 0.000 0.722 45 K HN 0.693 nan 8.250 nan 0.000 0.443 46 T N -4.258 110.185 114.554 -0.186 0.000 2.985 46 T HA 0.198 4.536 4.350 -0.020 0.000 0.254 46 T C 1.265 175.908 174.700 -0.094 0.000 1.021 46 T CA 0.475 62.510 62.100 -0.109 0.000 0.957 46 T CB 0.814 69.635 68.868 -0.079 0.000 1.047 46 T HN 0.262 nan 8.240 nan 0.000 0.511 47 G N 1.673 110.346 108.800 -0.213 0.000 2.153 47 G HA2 -0.207 3.740 3.960 -0.020 0.000 0.252 47 G HA3 -0.207 3.740 3.960 -0.020 0.000 0.252 47 G C -0.123 174.786 174.900 0.016 0.000 0.994 47 G CA 0.290 45.340 45.100 -0.083 0.000 0.698 47 G HN 0.644 nan 8.290 nan 0.000 0.521 48 L N 0.613 121.761 121.223 -0.125 0.000 2.312 48 L HA 0.507 4.834 4.340 -0.020 0.000 0.281 48 L C 1.141 178.056 176.870 0.075 0.000 1.070 48 L CA -1.101 53.760 54.840 0.035 0.000 0.805 48 L CB 0.903 42.972 42.059 0.016 0.000 1.174 48 L HN 0.025 nan 8.230 nan 0.000 0.434 49 R N 2.607 123.234 120.500 0.211 0.000 2.401 49 R HA 0.332 4.660 4.340 -0.020 0.000 0.299 49 R C -0.577 175.803 176.300 0.134 0.000 1.064 49 R CA -0.169 56.061 56.100 0.217 0.000 1.000 49 R CB 0.963 31.380 30.300 0.193 0.000 0.973 49 R HN 0.504 nan 8.270 nan 0.000 0.438 50 V N -1.085 118.893 119.914 0.107 0.000 2.962 50 V HA 0.846 4.954 4.120 -0.020 0.000 0.313 50 V C -0.456 175.657 176.094 0.032 0.000 1.099 50 V CA -1.269 61.061 62.300 0.049 0.000 0.971 50 V CB 2.117 33.958 31.823 0.030 0.000 1.028 50 V HN 0.760 nan 8.190 nan 0.000 0.430 51 A N 2.789 125.611 122.820 0.003 0.000 2.288 51 A HA 0.830 5.137 4.320 -0.020 0.000 0.320 51 A C -0.552 177.026 177.584 -0.010 0.000 1.217 51 A CA -0.619 51.416 52.037 -0.003 0.000 0.840 51 A CB 1.198 20.180 19.000 -0.029 0.000 1.179 51 A HN 1.371 nan 8.150 nan 0.000 0.504 52 V N 3.621 123.562 119.914 0.045 0.000 2.378 52 V HA 0.353 4.461 4.120 -0.020 0.000 0.288 52 V C 0.164 176.408 176.094 0.250 0.000 1.016 52 V CA -0.635 61.732 62.300 0.112 0.000 0.840 52 V CB 1.355 33.296 31.823 0.196 0.000 0.994 52 V HN 0.883 nan 8.190 nan 0.000 0.431 53 K N 4.693 125.141 120.400 0.081 0.000 2.213 53 K HA 0.421 4.729 4.320 -0.020 0.000 0.270 53 K C -0.384 176.083 176.600 -0.223 0.000 1.002 53 K CA -0.661 55.638 56.287 0.019 0.000 0.868 53 K CB 1.120 33.581 32.500 -0.065 0.000 1.093 53 K HN 0.632 nan 8.250 nan 0.000 0.454 54 K N 6.154 126.283 120.400 -0.451 0.000 2.234 54 K HA 0.226 4.534 4.320 -0.020 0.000 0.277 54 K C -0.814 175.399 176.600 -0.644 0.000 1.038 54 K CA -0.498 55.207 56.287 -0.971 0.000 0.888 54 K CB 0.579 32.068 32.500 -1.686 0.000 1.091 54 K HN 0.566 nan 8.250 nan 0.000 0.467 55 L N 4.618 125.462 121.223 -0.633 0.000 2.272 55 L HA 0.202 4.530 4.340 -0.020 0.000 0.284 55 L C 0.167 176.730 176.870 -0.511 0.000 1.045 55 L CA -0.672 53.881 54.840 -0.477 0.000 0.842 55 L CB 1.089 42.898 42.059 -0.417 0.000 1.224 55 L HN 0.635 nan 8.230 nan 0.000 0.430 56 S N 2.905 118.351 115.700 -0.424 0.000 2.525 56 S HA 0.461 4.918 4.470 -0.020 0.000 0.278 56 S C 0.462 174.894 174.600 -0.280 0.000 1.234 56 S CA -0.805 57.183 58.200 -0.355 0.000 1.058 56 S CB 1.045 64.071 63.200 -0.290 0.000 0.983 56 S HN 0.735 nan 8.310 nan 0.000 0.495 57 R N 0.449 120.791 120.500 -0.264 0.000 3.188 57 R HA -0.091 4.236 4.340 -0.020 0.000 0.247 57 R C -2.138 174.001 176.300 -0.268 0.000 0.918 57 R CA 0.604 56.574 56.100 -0.217 0.000 0.629 57 R CB -1.943 28.273 30.300 -0.140 0.000 1.087 57 R HN 0.658 nan 8.270 nan 0.000 0.462 58 P HA -0.036 nan 4.420 nan 0.000 0.249 58 P C -0.052 176.823 177.300 -0.707 0.000 1.229 58 P CA 0.740 63.451 63.100 -0.649 0.000 0.788 58 P CB 0.221 31.350 31.700 -0.951 0.000 1.072 59 F N -0.680 119.226 119.950 -0.073 0.000 2.879 59 F HA 0.405 4.919 4.527 -0.021 0.000 0.354 59 F C 1.864 177.638 175.800 -0.043 0.000 1.291 59 F CA -0.411 57.568 58.000 -0.035 0.000 1.238 59 F CB -0.006 38.960 39.000 -0.057 0.000 1.005 59 F HN -0.208 nan 8.300 nan 0.000 0.508 60 Q N 1.014 120.823 119.800 0.015 0.000 2.187 60 Q HA 0.031 4.358 4.340 -0.020 0.000 0.199 60 Q C 0.751 176.709 176.000 -0.070 0.000 0.957 60 Q CA 0.790 56.549 55.803 -0.073 0.000 0.857 60 Q CB 0.421 29.033 28.738 -0.211 0.000 0.929 60 Q HN 0.427 nan 8.270 nan 0.000 0.453 61 S N -2.729 112.947 115.700 -0.040 0.000 2.685 61 S HA 0.373 4.830 4.470 -0.020 0.000 0.282 61 S C 0.687 175.347 174.600 0.101 0.000 1.159 61 S CA -0.801 57.400 58.200 0.002 0.000 0.833 61 S CB 0.136 63.292 63.200 -0.073 0.000 1.151 61 S HN 0.129 nan 8.310 nan 0.000 0.485 62 I N 0.800 121.438 120.570 0.113 0.000 2.208 62 I HA -0.176 3.982 4.170 -0.020 0.000 0.245 62 I C 2.023 178.174 176.117 0.057 0.000 1.097 62 I CA 1.504 62.904 61.300 0.166 0.000 1.363 62 I CB -0.482 37.631 38.000 0.188 0.000 1.051 62 I HN 0.609 nan 8.210 nan 0.000 0.413 63 I N -0.275 120.330 120.570 0.059 0.000 2.179 63 I HA -0.327 3.831 4.170 -0.020 0.000 0.242 63 I C 2.566 178.688 176.117 0.009 0.000 1.088 63 I CA 1.529 62.841 61.300 0.020 0.000 1.357 63 I CB -0.786 37.257 38.000 0.072 0.000 1.051 63 I HN 0.279 nan 8.210 nan 0.000 0.409 64 H N 0.566 119.586 119.070 -0.083 0.000 2.353 64 H HA -0.111 4.433 4.556 -0.020 0.000 0.300 64 H C 2.399 177.660 175.328 -0.112 0.000 1.090 64 H CA 1.281 57.264 56.048 -0.110 0.000 1.327 64 H CB 0.107 29.804 29.762 -0.108 0.000 1.383 64 H HN 0.390 nan 8.280 nan 0.000 0.508 65 A N 1.324 124.211 122.820 0.111 0.000 1.902 65 A HA -0.186 4.122 4.320 -0.020 0.000 0.217 65 A C 2.296 179.884 177.584 0.007 0.000 1.181 65 A CA 1.632 53.813 52.037 0.239 0.000 0.623 65 A CB -0.382 18.887 19.000 0.449 0.000 0.818 65 A HN 0.282 nan 8.150 nan 0.000 0.443 66 K N -0.615 119.527 120.400 -0.430 0.000 2.148 66 K HA -0.091 4.217 4.320 -0.020 0.000 0.204 66 K C 2.271 178.706 176.600 -0.274 0.000 1.050 66 K CA 1.069 56.861 56.287 -0.824 0.000 0.942 66 K CB -0.127 31.662 32.500 -1.185 0.000 0.724 66 K HN 0.428 nan 8.250 nan 0.000 0.446 67 R N -0.333 120.054 120.500 -0.189 0.000 2.075 67 R HA -0.060 4.268 4.340 -0.020 0.000 0.232 67 R C 2.263 178.496 176.300 -0.113 0.000 1.126 67 R CA 1.810 57.826 56.100 -0.141 0.000 0.963 67 R CB -0.326 29.846 30.300 -0.213 0.000 0.858 67 R HN 0.201 nan 8.270 nan 0.000 0.435 68 T N 0.296 114.783 114.554 -0.112 0.000 2.684 68 T HA -0.226 4.112 4.350 -0.020 0.000 0.267 68 T C 1.458 176.179 174.700 0.035 0.000 1.036 68 T CA 1.546 63.590 62.100 -0.094 0.000 1.148 68 T CB -0.424 68.322 68.868 -0.203 0.000 0.863 68 T HN 0.316 nan 8.240 nan 0.000 0.436 69 Y N 2.080 122.378 120.300 -0.003 0.000 2.181 69 Y HA -0.083 4.455 4.550 -0.021 0.000 0.288 69 Y C 2.669 178.509 175.900 -0.100 0.000 1.146 69 Y CA 1.418 59.514 58.100 -0.006 0.000 1.164 69 Y CB -0.229 38.252 38.460 0.035 0.000 0.982 69 Y HN -0.010 nan 8.280 nan 0.000 0.515 70 R N 0.533 121.000 120.500 -0.055 0.000 2.073 70 R HA -0.235 4.093 4.340 -0.020 0.000 0.234 70 R C 2.351 178.642 176.300 -0.016 0.000 1.134 70 R CA 2.045 58.175 56.100 0.051 0.000 0.952 70 R CB -0.500 29.930 30.300 0.218 0.000 0.850 70 R HN 0.553 nan 8.270 nan 0.000 0.433 71 E N 0.126 120.287 120.200 -0.066 0.000 2.077 71 E HA -0.223 4.115 4.350 -0.020 0.000 0.193 71 E C 2.006 178.554 176.600 -0.086 0.000 0.989 71 E CA 1.265 57.606 56.400 -0.098 0.000 0.800 71 E CB -0.105 29.509 29.700 -0.143 0.000 0.746 71 E HN 0.299 nan 8.360 nan 0.000 0.452 72 L N 1.236 122.396 121.223 -0.106 0.000 2.017 72 L HA -0.140 4.187 4.340 -0.020 0.000 0.208 72 L C 2.265 179.094 176.870 -0.068 0.000 1.073 72 L CA 1.684 56.470 54.840 -0.090 0.000 0.745 72 L CB -0.469 41.547 42.059 -0.071 0.000 0.894 72 L HN 0.036 nan 8.230 nan 0.000 0.432 73 R N -0.641 119.748 120.500 -0.186 0.000 2.091 73 R HA -0.127 4.200 4.340 -0.020 0.000 0.238 73 R C 2.154 178.601 176.300 0.246 0.000 1.136 73 R CA 1.180 57.237 56.100 -0.072 0.000 0.959 73 R CB -1.126 28.965 30.300 -0.349 0.000 0.856 73 R HN 0.317 nan 8.270 nan 0.000 0.437 74 L N 0.717 122.051 121.223 0.185 0.000 2.017 74 L HA -0.116 4.211 4.340 -0.020 0.000 0.208 74 L C 2.418 179.463 176.870 0.292 0.000 1.073 74 L CA 1.493 56.436 54.840 0.171 0.000 0.745 74 L CB -0.999 41.139 42.059 0.131 0.000 0.894 74 L HN 0.113 nan 8.230 nan 0.000 0.432 75 L N -1.124 120.222 121.223 0.205 0.000 2.093 75 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 75 L C 2.436 179.439 176.870 0.220 0.000 1.085 75 L CA 1.046 56.011 54.840 0.209 0.000 0.755 75 L CB -0.418 41.677 42.059 0.060 0.000 0.904 75 L HN 0.217 nan 8.230 nan 0.000 0.435 76 K N -1.066 119.460 120.400 0.210 0.000 2.209 76 K HA -0.220 4.088 4.320 -0.020 0.000 0.204 76 K C 1.978 178.745 176.600 0.279 0.000 1.048 76 K CA 1.185 57.632 56.287 0.266 0.000 0.940 76 K CB -0.156 32.494 32.500 0.249 0.000 0.729 76 K HN 0.307 nan 8.250 nan 0.000 0.451 77 H N -0.200 118.999 119.070 0.215 0.000 2.436 77 H HA 0.091 4.635 4.556 -0.020 0.000 0.294 77 H C 0.099 175.551 175.328 0.206 0.000 1.048 77 H CA 0.593 56.770 56.048 0.214 0.000 1.353 77 H CB 0.351 30.271 29.762 0.264 0.000 1.414 77 H HN -0.100 nan 8.280 nan 0.000 0.536 78 M N 2.177 121.923 119.600 0.243 0.000 2.105 78 M HA 0.172 4.640 4.480 -0.020 0.000 0.350 78 M C -0.673 175.718 176.300 0.151 0.000 1.308 78 M CA 0.098 55.539 55.300 0.236 0.000 1.108 78 M CB 0.976 33.652 32.600 0.128 0.000 1.622 78 M HN 0.099 nan 8.290 nan 0.000 0.468 79 K N 3.963 124.433 120.400 0.116 0.000 2.624 79 K HA 0.397 4.704 4.320 -0.020 0.000 0.200 79 K C -0.798 175.655 176.600 -0.244 0.000 1.036 79 K CA -0.280 56.005 56.287 -0.004 0.000 1.029 79 K CB 1.438 33.963 32.500 0.043 0.000 1.317 79 K HN 0.658 nan 8.250 nan 0.000 0.555 80 H N 0.961 119.780 119.070 -0.418 0.000 3.038 80 H HA 0.141 4.685 4.556 -0.020 0.000 0.362 80 H C 0.060 175.213 175.328 -0.291 0.000 1.167 80 H CA -0.241 55.468 56.048 -0.566 0.000 1.197 80 H CB 1.799 30.887 29.762 -1.124 0.000 1.840 80 H HN 0.409 nan 8.280 nan 0.000 0.540 81 E N 1.997 121.904 120.200 -0.488 0.000 2.110 81 E HA -0.154 4.184 4.350 -0.020 0.000 0.193 81 E C 0.362 176.906 176.600 -0.094 0.000 0.988 81 E CA 1.325 57.572 56.400 -0.255 0.000 0.804 81 E CB 0.180 29.708 29.700 -0.286 0.000 0.745 81 E HN 0.519 nan 8.360 nan 0.000 0.458 82 N N -0.149 118.606 118.700 0.091 0.000 2.235 82 N HA 0.071 4.799 4.740 -0.020 0.000 0.209 82 N C -1.120 174.402 175.510 0.021 0.000 1.122 82 N CA -0.242 52.832 53.050 0.040 0.000 0.845 82 N CB 1.197 39.682 38.487 -0.003 0.000 1.004 82 N HN -0.153 nan 8.380 nan 0.000 0.499 83 V N 1.227 121.168 119.914 0.045 0.000 2.588 83 V HA 0.310 4.418 4.120 -0.020 0.000 0.304 83 V C -0.098 176.070 176.094 0.124 0.000 1.042 83 V CA -1.085 61.234 62.300 0.032 0.000 0.877 83 V CB 2.112 33.859 31.823 -0.126 0.000 0.996 83 V HN 0.022 nan 8.190 nan 0.000 0.425 84 I N 3.759 124.482 120.570 0.255 0.000 2.710 84 I HA 0.523 4.681 4.170 -0.020 0.000 0.286 84 I C 0.821 177.110 176.117 0.288 0.000 1.181 84 I CA 1.312 62.752 61.300 0.234 0.000 1.430 84 I CB 0.624 38.719 38.000 0.157 0.000 1.367 84 I HN 0.804 nan 8.210 nan 0.000 0.577 85 G N 6.146 115.070 108.800 0.207 0.000 2.798 85 G HA2 0.558 4.506 3.960 -0.020 0.000 0.286 85 G HA3 0.558 4.506 3.960 -0.020 0.000 0.286 85 G C -1.858 173.124 174.900 0.137 0.000 1.389 85 G CA -0.807 44.409 45.100 0.194 0.000 0.894 85 G HN 0.492 nan 8.290 nan 0.000 0.488 86 L N 0.776 122.083 121.223 0.140 0.000 2.257 86 L HA 0.471 4.799 4.340 -0.020 0.000 0.290 86 L C 1.018 177.975 176.870 0.146 0.000 1.044 86 L CA -0.380 54.498 54.840 0.063 0.000 0.810 86 L CB 1.068 43.123 42.059 -0.006 0.000 1.193 86 L HN 0.530 nan 8.230 nan 0.000 0.425 87 L N 2.489 123.743 121.223 0.051 0.000 2.209 87 L HA 0.209 4.537 4.340 -0.020 0.000 0.207 87 L C 0.024 177.027 176.870 0.222 0.000 1.094 87 L CA 0.553 55.459 54.840 0.110 0.000 0.790 87 L CB 0.007 42.043 42.059 -0.038 0.000 0.932 87 L HN 0.626 nan 8.230 nan 0.000 0.447 88 D N -2.043 118.344 120.400 -0.022 0.000 2.648 88 D HA 0.417 5.045 4.640 -0.020 0.000 0.244 88 D C -1.672 174.394 176.300 -0.389 0.000 1.244 88 D CA -0.205 53.734 54.000 -0.101 0.000 0.772 88 D CB 2.651 43.622 40.800 0.284 0.000 1.379 88 D HN -0.291 nan 8.370 nan 0.000 0.428 89 V N 2.827 122.494 119.914 -0.410 0.000 2.851 89 V HA 0.890 4.998 4.120 -0.020 0.000 0.307 89 V C -1.700 174.428 176.094 0.057 0.000 1.129 89 V CA -0.488 61.645 62.300 -0.277 0.000 0.932 89 V CB 1.282 32.875 31.823 -0.384 0.000 1.024 89 V HN 0.540 nan 8.190 nan 0.000 0.426 90 F N 2.535 122.549 119.950 0.106 0.000 2.686 90 F HA 0.908 5.423 4.527 -0.020 0.000 0.311 90 F C -0.759 175.241 175.800 0.335 0.000 1.128 90 F CA -0.597 57.533 58.000 0.217 0.000 0.946 90 F CB 1.777 40.930 39.000 0.255 0.000 1.336 90 F HN 0.574 nan 8.300 nan 0.000 0.457 91 T N 1.277 116.192 114.554 0.601 0.000 2.912 91 T HA 0.496 4.834 4.350 -0.020 0.000 0.299 91 T C -2.343 172.488 174.700 0.218 0.000 1.052 91 T CA -1.892 60.520 62.100 0.518 0.000 0.996 91 T CB 1.957 71.171 68.868 0.577 0.000 1.070 91 T HN 0.568 nan 8.240 nan 0.000 0.465 92 P HA 0.174 nan 4.420 nan 0.000 0.230 92 P C 0.345 177.455 177.300 -0.317 0.000 1.158 92 P CA 0.061 62.704 63.100 -0.762 0.000 0.769 92 P CB -0.183 31.229 31.700 -0.480 0.000 0.807 93 A N 0.843 123.671 122.820 0.013 0.000 2.477 93 A HA 0.125 4.432 4.320 -0.020 0.000 0.246 93 A C 1.265 178.911 177.584 0.102 0.000 1.078 93 A CA -0.164 51.940 52.037 0.111 0.000 0.770 93 A CB 0.008 19.192 19.000 0.306 0.000 1.011 93 A HN 0.051 nan 8.150 nan 0.000 0.494 94 R N 0.810 121.351 120.500 0.068 0.000 2.280 94 R HA 0.103 4.431 4.340 -0.020 0.000 0.195 94 R C 0.293 176.656 176.300 0.105 0.000 0.935 94 R CA 0.922 57.069 56.100 0.078 0.000 1.033 94 R CB 0.139 30.464 30.300 0.042 0.000 0.964 94 R HN 0.824 nan 8.270 nan 0.000 0.489 95 S N -1.169 114.573 115.700 0.070 0.000 2.618 95 S HA 0.180 4.638 4.470 -0.020 0.000 0.277 95 S C 0.390 174.818 174.600 -0.287 0.000 1.138 95 S CA -0.919 57.266 58.200 -0.025 0.000 0.844 95 S CB 1.576 64.754 63.200 -0.036 0.000 1.127 95 S HN 0.000 nan 8.310 nan 0.000 0.474 96 L N 1.090 121.931 121.223 -0.637 0.000 2.127 96 L HA 0.039 4.367 4.340 -0.020 0.000 0.211 96 L C 2.103 178.797 176.870 -0.294 0.000 1.089 96 L CA 2.130 56.456 54.840 -0.856 0.000 0.757 96 L CB -1.148 40.506 42.059 -0.676 0.000 0.899 96 L HN 0.864 nan 8.230 nan 0.000 0.434 97 E N 0.240 120.334 120.200 -0.177 0.000 2.077 97 E HA -0.238 4.100 4.350 -0.020 0.000 0.193 97 E C 1.925 178.504 176.600 -0.036 0.000 0.989 97 E CA 1.652 58.000 56.400 -0.086 0.000 0.800 97 E CB -0.185 29.477 29.700 -0.063 0.000 0.746 97 E HN 0.845 nan 8.360 nan 0.000 0.452 98 E N -0.451 119.745 120.200 -0.007 0.000 2.474 98 E HA -0.024 4.314 4.350 -0.020 0.000 0.195 98 E C -0.101 176.563 176.600 0.107 0.000 1.039 98 E CA -0.369 56.051 56.400 0.034 0.000 0.881 98 E CB -0.119 29.599 29.700 0.030 0.000 0.970 98 E HN 0.096 nan 8.360 nan 0.000 0.486 99 F N 2.992 122.902 119.950 -0.067 0.000 2.556 99 F HA 0.182 4.696 4.527 -0.021 0.000 0.344 99 F C 0.186 176.058 175.800 0.119 0.000 1.255 99 F CA -0.351 57.658 58.000 0.016 0.000 1.091 99 F CB -0.138 38.810 39.000 -0.087 0.000 1.325 99 F HN -0.018 nan 8.300 nan 0.000 0.627 100 N N 3.185 121.771 118.700 -0.190 0.000 2.305 100 N HA 0.064 4.792 4.740 -0.020 0.000 0.248 100 N C -1.307 174.047 175.510 -0.261 0.000 1.290 100 N CA 0.021 52.946 53.050 -0.209 0.000 0.873 100 N CB 0.268 38.712 38.487 -0.071 0.000 1.261 100 N HN 0.441 nan 8.380 nan 0.000 0.504 101 D N 0.469 120.699 120.400 -0.284 0.000 2.990 101 D HA 0.283 4.911 4.640 -0.020 0.000 0.227 101 D C -0.922 175.294 176.300 -0.141 0.000 1.249 101 D CA -0.187 53.656 54.000 -0.262 0.000 0.891 101 D CB 3.057 43.775 40.800 -0.138 0.000 1.647 101 D HN -0.225 nan 8.370 nan 0.000 0.530 102 V N 2.770 122.500 119.914 -0.307 0.000 2.487 102 V HA 0.403 4.511 4.120 -0.020 0.000 0.298 102 V C -1.020 174.809 176.094 -0.442 0.000 1.028 102 V CA -0.695 61.512 62.300 -0.155 0.000 0.860 102 V CB 1.214 32.991 31.823 -0.076 0.000 0.991 102 V HN 0.386 nan 8.190 nan 0.000 0.427 103 Y N 4.832 124.858 120.300 -0.458 0.000 2.335 103 Y HA 0.692 5.230 4.550 -0.020 0.000 0.338 103 Y C -0.005 175.502 175.900 -0.654 0.000 0.977 103 Y CA -0.694 56.984 58.100 -0.705 0.000 1.114 103 Y CB 1.569 39.244 38.460 -1.308 0.000 1.182 103 Y HN 0.438 nan 8.280 nan 0.000 0.463 104 L N 4.017 125.055 121.223 -0.309 0.000 2.329 104 L HA 0.763 5.090 4.340 -0.020 0.000 0.279 104 L C -0.901 175.854 176.870 -0.191 0.000 1.014 104 L CA -1.132 53.557 54.840 -0.251 0.000 0.814 104 L CB 1.630 43.570 42.059 -0.198 0.000 1.257 104 L HN 0.280 nan 8.230 nan 0.000 0.424 105 V N 1.147 120.956 119.914 -0.174 0.000 2.444 105 V HA 0.587 4.694 4.120 -0.020 0.000 0.294 105 V C 0.146 176.185 176.094 -0.092 0.000 1.022 105 V CA -0.410 61.817 62.300 -0.123 0.000 0.850 105 V CB 1.734 33.495 31.823 -0.104 0.000 0.992 105 V HN 0.950 nan 8.190 nan 0.000 0.426 106 T N 0.436 114.947 114.554 -0.073 0.000 2.858 106 T HA 0.523 4.861 4.350 -0.020 0.000 0.285 106 T C -0.167 174.499 174.700 -0.056 0.000 1.052 106 T CA -0.777 61.293 62.100 -0.051 0.000 1.009 106 T CB 1.395 70.257 68.868 -0.010 0.000 1.241 106 T HN 0.544 nan 8.240 nan 0.000 0.542 107 H N 0.259 119.338 119.070 0.015 0.000 2.972 107 H HA 0.202 4.745 4.556 -0.021 0.000 0.343 107 H C -0.213 175.112 175.328 -0.004 0.000 1.054 107 H CA -0.087 55.971 56.048 0.016 0.000 1.412 107 H CB 0.727 30.497 29.762 0.014 0.000 1.385 107 H HN 0.409 nan 8.280 nan 0.000 0.600 108 L N 4.454 125.759 121.223 0.137 0.000 2.290 108 L HA 0.156 4.484 4.340 -0.020 0.000 0.284 108 L C -0.357 176.546 176.870 0.056 0.000 1.078 108 L CA -0.098 54.783 54.840 0.067 0.000 0.815 108 L CB 0.410 42.510 42.059 0.069 0.000 1.162 108 L HN 0.462 nan 8.230 nan 0.000 0.435 109 M N 3.020 122.620 119.600 0.001 0.000 2.705 109 M HA 0.405 4.872 4.480 -0.020 0.000 0.311 109 M C 1.138 177.428 176.300 -0.016 0.000 1.214 109 M CA -0.326 54.964 55.300 -0.015 0.000 0.920 109 M CB 1.054 33.626 32.600 -0.047 0.000 1.687 109 M HN 0.659 nan 8.290 nan 0.000 0.481 110 G N 0.563 109.359 108.800 -0.007 0.000 2.411 110 G HA2 0.402 4.350 3.960 -0.020 0.000 0.213 110 G HA3 0.402 4.350 3.960 -0.020 0.000 0.213 110 G C 0.180 175.086 174.900 0.010 0.000 1.166 110 G CA 0.798 45.902 45.100 0.006 0.000 0.802 110 G HN 0.831 nan 8.290 nan 0.000 0.533 111 A N -0.254 122.567 122.820 0.002 0.000 2.601 111 A HA 0.572 4.880 4.320 -0.020 0.000 0.291 111 A C -1.663 175.927 177.584 0.009 0.000 1.075 111 A CA -0.211 51.840 52.037 0.022 0.000 0.671 111 A CB 0.832 19.845 19.000 0.021 0.000 1.277 111 A HN 0.264 nan 8.150 nan 0.000 0.417 112 D N -0.190 120.235 120.400 0.042 0.000 2.388 112 D HA 0.462 5.089 4.640 -0.020 0.000 0.254 112 D C 0.983 177.285 176.300 0.003 0.000 1.111 112 D CA -0.717 53.297 54.000 0.023 0.000 0.993 112 D CB 0.498 41.340 40.800 0.070 0.000 1.118 112 D HN 0.312 nan 8.370 nan 0.000 0.502 113 L N 0.071 121.281 121.223 -0.021 0.000 2.081 113 L HA -0.215 4.113 4.340 -0.020 0.000 0.212 113 L C 1.789 178.653 176.870 -0.009 0.000 1.080 113 L CA 1.204 56.027 54.840 -0.028 0.000 0.754 113 L CB -0.531 41.498 42.059 -0.051 0.000 0.893 113 L HN 0.480 nan 8.230 nan 0.000 0.433 114 N N 0.558 119.257 118.700 -0.002 0.000 2.061 114 N HA -0.228 4.500 4.740 -0.020 0.000 0.193 114 N C 1.494 177.018 175.510 0.023 0.000 1.030 114 N CA 1.844 54.905 53.050 0.018 0.000 0.856 114 N CB -0.533 37.966 38.487 0.020 0.000 1.023 114 N HN 0.498 nan 8.380 nan 0.000 0.424 115 N N 0.174 118.888 118.700 0.023 0.000 2.300 115 N HA -0.037 4.690 4.740 -0.020 0.000 0.179 115 N C 1.792 177.310 175.510 0.014 0.000 1.016 115 N CA 0.685 53.748 53.050 0.023 0.000 0.876 115 N CB -0.024 38.483 38.487 0.033 0.000 0.979 115 N HN 0.338 nan 8.380 nan 0.000 0.432 116 I N -1.763 118.809 120.570 0.003 0.000 2.546 116 I HA -0.037 4.121 4.170 -0.020 0.000 0.255 116 I C 1.668 177.780 176.117 -0.009 0.000 1.163 116 I CA 0.891 62.184 61.300 -0.012 0.000 1.457 116 I CB -0.342 37.638 38.000 -0.033 0.000 1.092 116 I HN -0.159 nan 8.210 nan 0.000 0.434 117 V N 2.539 122.455 119.914 0.003 0.000 2.427 117 V HA -0.213 3.895 4.120 -0.020 0.000 0.248 117 V C 2.708 178.816 176.094 0.022 0.000 1.051 117 V CA 2.234 64.544 62.300 0.015 0.000 1.048 117 V CB -0.927 30.912 31.823 0.027 0.000 0.666 117 V HN 0.678 nan 8.190 nan 0.000 0.456 118 K N -0.882 119.532 120.400 0.023 0.000 2.366 118 K HA -0.083 4.224 4.320 -0.020 0.000 0.198 118 K C 1.870 178.482 176.600 0.020 0.000 1.044 118 K CA 1.520 57.822 56.287 0.025 0.000 0.973 118 K CB -0.446 32.071 32.500 0.028 0.000 0.767 118 K HN 0.477 nan 8.250 nan 0.000 0.475 119 C N 1.010 120.319 119.300 0.015 0.000 2.512 119 C HA 0.209 4.657 4.460 -0.020 0.000 0.276 119 C C 0.801 175.799 174.990 0.013 0.000 1.368 119 C CA -0.103 58.922 59.018 0.013 0.000 1.755 119 C CB -0.320 27.425 27.740 0.007 0.000 2.008 119 C HN 0.498 nan 8.230 nan 0.000 0.511 120 Q N -0.018 119.790 119.800 0.012 0.000 2.456 120 Q HA 0.335 4.663 4.340 -0.020 0.000 0.283 120 Q C -0.958 175.062 176.000 0.034 0.000 1.084 120 Q CA -0.657 55.158 55.803 0.020 0.000 0.801 120 Q CB 1.721 30.457 28.738 -0.003 0.000 1.434 120 Q HN -0.002 nan 8.270 nan 0.000 0.419 121 K N 2.293 122.726 120.400 0.054 0.000 2.281 121 K HA 0.370 4.678 4.320 -0.020 0.000 0.272 121 K C -0.918 175.751 176.600 0.115 0.000 1.048 121 K CA -0.318 56.011 56.287 0.069 0.000 0.898 121 K CB 0.320 32.856 32.500 0.060 0.000 1.128 121 K HN 0.584 nan 8.250 nan 0.000 0.460 122 L N 4.105 125.403 121.223 0.125 0.000 2.360 122 L HA 0.124 4.452 4.340 -0.020 0.000 0.276 122 L C 1.252 178.254 176.870 0.221 0.000 1.121 122 L CA -0.311 54.666 54.840 0.229 0.000 0.845 122 L CB 0.773 42.928 42.059 0.159 0.000 1.143 122 L HN 0.681 nan 8.230 nan 0.000 0.452 123 T N -2.133 112.577 114.554 0.260 0.000 2.788 123 T HA 0.009 4.346 4.350 -0.020 0.000 0.287 123 T C 0.794 175.548 174.700 0.090 0.000 1.007 123 T CA -0.580 61.566 62.100 0.077 0.000 1.005 123 T CB 1.133 69.951 68.868 -0.083 0.000 1.012 123 T HN 0.632 nan 8.240 nan 0.000 0.530 124 D N -0.259 120.182 120.400 0.068 0.000 2.144 124 D HA -0.146 4.481 4.640 -0.020 0.000 0.199 124 D C 1.660 178.024 176.300 0.107 0.000 0.984 124 D CA 1.383 55.451 54.000 0.114 0.000 0.834 124 D CB -0.371 40.494 40.800 0.108 0.000 0.955 124 D HN 0.778 nan 8.370 nan 0.000 0.465 125 D N -1.577 118.843 120.400 0.033 0.000 2.117 125 D HA -0.153 4.475 4.640 -0.020 0.000 0.198 125 D C 1.770 178.153 176.300 0.138 0.000 0.982 125 D CA 1.269 55.300 54.000 0.051 0.000 0.828 125 D CB -0.112 40.663 40.800 -0.041 0.000 0.967 125 D HN 0.433 nan 8.370 nan 0.000 0.464 126 H N -1.104 118.051 119.070 0.142 0.000 2.319 126 H HA -0.081 4.462 4.556 -0.021 0.000 0.299 126 H C 2.214 177.631 175.328 0.148 0.000 1.092 126 H CA 1.282 57.421 56.048 0.151 0.000 1.302 126 H CB 0.138 29.966 29.762 0.111 0.000 1.373 126 H HN 0.036 nan 8.280 nan 0.000 0.497 127 V N 0.869 120.947 119.914 0.273 0.000 2.407 127 V HA -0.269 3.839 4.120 -0.020 0.000 0.248 127 V C 2.175 178.440 176.094 0.285 0.000 1.055 127 V CA 1.716 64.159 62.300 0.238 0.000 1.049 127 V CB -0.528 31.431 31.823 0.227 0.000 0.662 127 V HN 0.457 nan 8.190 nan 0.000 0.455 128 Q N -1.028 118.911 119.800 0.231 0.000 2.030 128 Q HA -0.231 4.097 4.340 -0.020 0.000 0.204 128 Q C 2.205 178.357 176.000 0.253 0.000 0.986 128 Q CA 2.207 58.108 55.803 0.163 0.000 0.843 128 Q CB -0.280 28.467 28.738 0.015 0.000 0.904 128 Q HN 0.626 nan 8.270 nan 0.000 0.420 129 F N 0.815 120.678 119.950 -0.144 0.000 2.206 129 F HA -0.095 4.420 4.527 -0.020 0.000 0.298 129 F C 1.714 177.437 175.800 -0.128 0.000 1.090 129 F CA 1.000 58.731 58.000 -0.447 0.000 1.323 129 F CB -0.205 38.513 39.000 -0.469 0.000 1.028 129 F HN -0.024 nan 8.300 nan 0.000 0.492 130 L N -0.418 120.758 121.223 -0.079 0.000 2.005 130 L HA -0.243 4.084 4.340 -0.020 0.000 0.207 130 L C 2.453 179.255 176.870 -0.114 0.000 1.072 130 L CA 0.817 55.560 54.840 -0.162 0.000 0.744 130 L CB -0.704 41.330 42.059 -0.042 0.000 0.895 130 L HN 0.058 nan 8.230 nan 0.000 0.433 131 I N -0.935 119.668 120.570 0.055 0.000 2.226 131 I HA -0.316 3.841 4.170 -0.020 0.000 0.245 131 I C 2.515 178.558 176.117 -0.124 0.000 1.100 131 I CA 1.528 62.881 61.300 0.087 0.000 1.374 131 I CB -1.265 36.945 38.000 0.350 0.000 1.057 131 I HN 0.269 nan 8.210 nan 0.000 0.413 132 Y N 2.238 122.335 120.300 -0.340 0.000 2.114 132 Y HA -0.317 4.221 4.550 -0.020 0.000 0.282 132 Y C 2.740 178.383 175.900 -0.429 0.000 1.165 132 Y CA 2.089 59.762 58.100 -0.712 0.000 1.148 132 Y CB -0.428 37.765 38.460 -0.445 0.000 0.972 132 Y HN 0.246 nan 8.280 nan 0.000 0.504 133 Q N -0.219 119.316 119.800 -0.441 0.000 2.119 133 Q HA -0.139 4.189 4.340 -0.020 0.000 0.201 133 Q C 2.337 178.121 176.000 -0.361 0.000 0.972 133 Q CA 1.920 57.453 55.803 -0.450 0.000 0.847 133 Q CB -0.170 28.295 28.738 -0.455 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.518 120.910 120.570 -0.295 0.000 2.163 134 I HA -0.315 3.843 4.170 -0.020 0.000 0.243 134 I C 2.117 178.073 176.117 -0.269 0.000 1.085 134 I CA 1.205 62.366 61.300 -0.232 0.000 1.347 134 I CB -0.256 37.642 38.000 -0.169 0.000 1.044 134 I HN 0.191 nan 8.210 nan 0.000 0.408 135 L N 0.065 121.098 121.223 -0.318 0.000 2.093 135 L HA -0.189 4.139 4.340 -0.020 0.000 0.208 135 L C 2.769 179.427 176.870 -0.353 0.000 1.085 135 L CA 1.178 55.830 54.840 -0.314 0.000 0.755 135 L CB -0.527 41.336 42.059 -0.327 0.000 0.904 135 L HN 0.205 nan 8.230 nan 0.000 0.435 136 R N 0.229 120.442 120.500 -0.479 0.000 2.070 136 R HA -0.146 4.182 4.340 -0.020 0.000 0.233 136 R C 2.283 178.401 176.300 -0.303 0.000 1.137 136 R CA 1.617 57.482 56.100 -0.391 0.000 0.945 136 R CB -0.549 29.439 30.300 -0.520 0.000 0.845 136 R HN 0.368 nan 8.270 nan 0.000 0.430 137 G N 0.828 109.431 108.800 -0.329 0.000 2.422 137 G HA2 -0.231 3.716 3.960 -0.020 0.000 0.218 137 G HA3 -0.231 3.716 3.960 -0.020 0.000 0.218 137 G C 1.469 176.146 174.900 -0.371 0.000 1.146 137 G CA 0.505 45.335 45.100 -0.449 0.000 0.769 137 G HN 0.242 nan 8.290 nan 0.000 0.547 138 L N 0.064 121.087 121.223 -0.333 0.000 2.093 138 L HA -0.043 4.285 4.340 -0.020 0.000 0.208 138 L C 2.871 179.484 176.870 -0.428 0.000 1.085 138 L CA 1.428 56.005 54.840 -0.439 0.000 0.755 138 L CB -0.283 41.493 42.059 -0.470 0.000 0.904 138 L HN 0.270 nan 8.230 nan 0.000 0.435 139 K N -0.416 119.829 120.400 -0.257 0.000 2.063 139 K HA -0.289 4.019 4.320 -0.020 0.000 0.208 139 K C 2.239 178.794 176.600 -0.074 0.000 1.048 139 K CA 1.940 58.159 56.287 -0.114 0.000 0.928 139 K CB -0.319 32.145 32.500 -0.061 0.000 0.713 139 K HN 0.185 nan 8.250 nan 0.000 0.442 140 Y N 1.292 121.422 120.300 -0.284 0.000 2.163 140 Y HA -0.167 4.371 4.550 -0.020 0.000 0.288 140 Y C 1.921 177.706 175.900 -0.191 0.000 1.136 140 Y CA 1.750 59.690 58.100 -0.267 0.000 1.147 140 Y CB -0.115 37.994 38.460 -0.585 0.000 0.987 140 Y HN 0.008 nan 8.280 nan 0.000 0.509 141 I N -0.518 119.970 120.570 -0.136 0.000 2.179 141 I HA -0.388 3.770 4.170 -0.020 0.000 0.242 141 I C 2.242 178.336 176.117 -0.038 0.000 1.088 141 I CA 1.939 63.141 61.300 -0.162 0.000 1.357 141 I CB -0.652 37.230 38.000 -0.197 0.000 1.051 141 I HN 0.357 nan 8.210 nan 0.000 0.409 142 H N -0.062 118.947 119.070 -0.103 0.000 2.423 142 H HA -0.116 4.428 4.556 -0.019 0.000 0.297 142 H C 2.504 177.791 175.328 -0.068 0.000 1.075 142 H CA 1.214 57.226 56.048 -0.060 0.000 1.342 142 H CB 0.100 29.847 29.762 -0.026 0.000 1.395 142 H HN 0.398 nan 8.280 nan 0.000 0.530 143 S N 0.587 116.298 115.700 0.018 0.000 2.447 143 S HA -0.020 4.437 4.470 -0.020 0.000 0.233 143 S C 2.093 176.657 174.600 -0.059 0.000 1.006 143 S CA 0.561 58.742 58.200 -0.033 0.000 0.957 143 S CB 0.041 63.199 63.200 -0.070 0.000 0.773 143 S HN 0.398 nan 8.310 nan 0.000 0.507 144 A N 1.185 123.944 122.820 -0.101 0.000 2.238 144 A HA 0.202 4.510 4.320 -0.020 0.000 0.208 144 A C 0.495 178.074 177.584 -0.008 0.000 1.177 144 A CA 0.323 52.334 52.037 -0.043 0.000 0.804 144 A CB -0.485 18.474 19.000 -0.068 0.000 0.823 144 A HN 0.406 nan 8.150 nan 0.000 0.482 145 D N -0.873 119.527 120.400 0.000 0.000 2.723 145 D HA -0.149 4.478 4.640 -0.020 0.000 0.236 145 D C -0.431 175.881 176.300 0.021 0.000 1.138 145 D CA 1.045 55.054 54.000 0.015 0.000 0.676 145 D CB -1.262 39.555 40.800 0.028 0.000 1.069 145 D HN 0.544 nan 8.370 nan 0.000 0.430 146 I N 0.560 121.126 120.570 -0.006 0.000 2.441 146 I HA 0.399 4.557 4.170 -0.020 0.000 0.295 146 I C 0.775 176.941 176.117 0.082 0.000 0.994 146 I CA -0.890 60.398 61.300 -0.021 0.000 1.144 146 I CB 1.685 39.578 38.000 -0.179 0.000 1.314 146 I HN -0.145 nan 8.210 nan 0.000 0.445 147 I N 4.521 125.150 120.570 0.099 0.000 2.412 147 I HA 0.218 4.376 4.170 -0.020 0.000 0.296 147 I C 1.176 177.421 176.117 0.214 0.000 0.987 147 I CA -0.552 60.852 61.300 0.174 0.000 1.180 147 I CB 1.429 39.529 38.000 0.167 0.000 1.340 147 I HN 0.661 nan 8.210 nan 0.000 0.455 148 H N 5.866 125.055 119.070 0.199 0.000 2.276 148 H HA 0.001 4.544 4.556 -0.021 0.000 0.301 148 H C 1.293 176.694 175.328 0.121 0.000 1.073 148 H CA 2.176 58.329 56.048 0.175 0.000 1.311 148 H CB 0.405 30.261 29.762 0.156 0.000 1.379 148 H HN 0.674 nan 8.280 nan 0.000 0.494 149 R N -1.302 119.384 120.500 0.311 0.000 3.385 149 R HA -0.177 4.150 4.340 -0.020 0.000 0.368 149 R C -0.408 175.986 176.300 0.157 0.000 0.508 149 R CA 1.468 57.654 56.100 0.143 0.000 1.497 149 R CB -1.314 29.034 30.300 0.080 0.000 1.814 149 R HN 0.358 nan 8.270 nan 0.000 0.356 150 D N 0.498 121.117 120.400 0.365 0.000 2.772 150 D HA 0.285 4.913 4.640 -0.020 0.000 0.326 150 D C -1.075 175.316 176.300 0.151 0.000 1.207 150 D CA -0.159 53.992 54.000 0.251 0.000 0.777 150 D CB 0.454 41.401 40.800 0.245 0.000 1.169 150 D HN 0.090 nan 8.370 nan 0.000 0.506 151 L N 2.532 123.682 121.223 -0.122 0.000 2.313 151 L HA 0.375 4.703 4.340 -0.020 0.000 0.282 151 L C 0.154 176.886 176.870 -0.231 0.000 1.092 151 L CA 0.158 54.756 54.840 -0.404 0.000 0.831 151 L CB 0.391 42.226 42.059 -0.373 0.000 1.159 151 L HN 0.229 nan 8.230 nan 0.000 0.442 152 K N 2.826 123.041 120.400 -0.307 0.000 2.579 152 K HA 0.444 4.751 4.320 -0.020 0.000 0.284 152 K C -2.767 173.586 176.600 -0.412 0.000 0.990 152 K CA -1.642 54.312 56.287 -0.554 0.000 0.880 152 K CB 1.386 33.571 32.500 -0.525 0.000 1.488 152 K HN -0.046 nan 8.250 nan 0.000 0.425 153 P HA -0.259 nan 4.420 nan 0.000 0.217 153 P C 1.261 178.486 177.300 -0.125 0.000 1.148 153 P CA 1.994 64.957 63.100 -0.229 0.000 0.834 153 P CB 0.060 31.658 31.700 -0.170 0.000 0.783 154 S N -0.710 114.922 115.700 -0.112 0.000 2.481 154 S HA -0.103 4.355 4.470 -0.020 0.000 0.231 154 S C 1.190 175.806 174.600 0.027 0.000 0.996 154 S CA 0.975 59.165 58.200 -0.017 0.000 0.942 154 S CB -1.238 61.956 63.200 -0.011 0.000 0.768 154 S HN 0.252 nan 8.310 nan 0.000 0.520 155 N N 0.691 119.381 118.700 -0.015 0.000 2.328 155 N HA 0.294 5.022 4.740 -0.020 0.000 0.247 155 N C -0.721 174.784 175.510 -0.008 0.000 1.165 155 N CA -0.388 52.674 53.050 0.019 0.000 0.873 155 N CB -0.187 38.346 38.487 0.077 0.000 1.125 155 N HN 0.364 nan 8.380 nan 0.000 0.513 156 L N 0.769 121.964 121.223 -0.046 0.000 2.295 156 L HA 0.724 5.052 4.340 -0.020 0.000 0.281 156 L C -0.276 176.562 176.870 -0.052 0.000 1.018 156 L CA -1.023 53.782 54.840 -0.059 0.000 0.841 156 L CB 1.460 43.463 42.059 -0.093 0.000 1.218 156 L HN 0.136 nan 8.230 nan 0.000 0.424 157 A N 4.108 126.897 122.820 -0.053 0.000 2.309 157 A HA 0.826 5.134 4.320 -0.020 0.000 0.298 157 A C -0.413 177.133 177.584 -0.063 0.000 1.165 157 A CA -0.403 51.598 52.037 -0.060 0.000 0.821 157 A CB 1.117 20.070 19.000 -0.078 0.000 1.102 157 A HN 0.416 nan 8.150 nan 0.000 0.500 158 V N 2.898 122.780 119.914 -0.053 0.000 2.876 158 V HA 0.423 4.530 4.120 -0.020 0.000 0.312 158 V C -0.450 175.624 176.094 -0.033 0.000 1.085 158 V CA -1.055 61.213 62.300 -0.054 0.000 0.945 158 V CB 2.189 33.978 31.823 -0.057 0.000 1.017 158 V HN 0.954 nan 8.190 nan 0.000 0.428 159 N N 0.887 119.573 118.700 -0.024 0.000 2.518 159 N HA 0.336 5.064 4.740 -0.020 0.000 0.284 159 N C 0.948 176.463 175.510 0.009 0.000 1.230 159 N CA -0.649 52.399 53.050 -0.003 0.000 0.941 159 N CB 1.372 39.860 38.487 0.002 0.000 1.219 159 N HN 0.849 nan 8.380 nan 0.000 0.560 160 E N -0.195 120.016 120.200 0.018 0.000 2.160 160 E HA -0.204 4.134 4.350 -0.020 0.000 0.195 160 E C -0.290 176.335 176.600 0.042 0.000 0.991 160 E CA 1.381 57.795 56.400 0.023 0.000 0.810 160 E CB 0.066 29.780 29.700 0.025 0.000 0.742 160 E HN 0.551 nan 8.360 nan 0.000 0.466 161 D N -1.268 119.168 120.400 0.060 0.000 2.319 161 D HA -0.022 4.606 4.640 -0.020 0.000 0.230 161 D C 0.533 176.941 176.300 0.179 0.000 1.094 161 D CA 0.140 54.200 54.000 0.100 0.000 0.856 161 D CB -0.011 40.845 40.800 0.092 0.000 0.915 161 D HN 0.189 nan 8.370 nan 0.000 0.517 162 C N 0.327 119.704 119.300 0.127 0.000 4.465 162 C HA -0.202 4.246 4.460 -0.020 0.000 0.274 162 C C 0.104 175.145 174.990 0.085 0.000 1.337 162 C CA -0.019 59.085 59.018 0.144 0.000 1.822 162 C CB -2.381 25.544 27.740 0.307 0.000 1.357 162 C HN 0.528 nan 8.230 nan 0.000 0.753 163 E N 0.161 120.401 120.200 0.066 0.000 2.313 163 E HA 0.507 4.845 4.350 -0.020 0.000 0.276 163 E C -0.090 176.434 176.600 -0.126 0.000 1.031 163 E CA 0.014 56.384 56.400 -0.050 0.000 0.857 163 E CB 1.081 30.794 29.700 0.022 0.000 1.040 163 E HN 0.604 nan 8.360 nan 0.000 0.408 164 L N 2.762 123.864 121.223 -0.202 0.000 2.365 164 L HA 0.474 4.802 4.340 -0.020 0.000 0.273 164 L C -1.208 175.587 176.870 -0.126 0.000 1.000 164 L CA -0.600 54.139 54.840 -0.168 0.000 0.819 164 L CB 1.057 42.984 42.059 -0.219 0.000 1.284 164 L HN 0.386 nan 8.230 nan 0.000 0.418 165 K N 5.675 126.026 120.400 -0.081 0.000 2.324 165 K HA 0.509 4.816 4.320 -0.020 0.000 0.253 165 K C -1.154 175.446 176.600 -0.001 0.000 0.932 165 K CA -0.682 55.585 56.287 -0.034 0.000 0.799 165 K CB 2.543 35.036 32.500 -0.012 0.000 1.154 165 K HN 0.532 nan 8.250 nan 0.000 0.425 166 I N 4.672 125.271 120.570 0.048 0.000 2.416 166 I HA 0.141 4.298 4.170 -0.020 0.000 0.288 166 I C -0.091 176.181 176.117 0.258 0.000 1.051 166 I CA -0.332 61.047 61.300 0.131 0.000 1.375 166 I CB 0.294 38.382 38.000 0.148 0.000 1.407 166 I HN 0.284 nan 8.210 nan 0.000 0.516 167 L N 5.247 126.576 121.223 0.177 0.000 2.332 167 L HA 0.491 4.819 4.340 -0.020 0.000 0.269 167 L C 0.326 177.194 176.870 -0.002 0.000 1.016 167 L CA -0.813 54.050 54.840 0.038 0.000 0.809 167 L CB 0.808 42.842 42.059 -0.041 0.000 1.280 167 L HN 0.563 nan 8.230 nan 0.000 0.447 168 D N 0.456 120.622 120.400 -0.389 0.000 2.870 168 D HA -0.192 4.436 4.640 -0.020 0.000 0.228 168 D C -0.417 175.479 176.300 -0.673 0.000 1.147 168 D CA 0.840 54.582 54.000 -0.430 0.000 0.757 168 D CB -1.000 39.719 40.800 -0.135 0.000 1.091 168 D HN 0.342 nan 8.370 nan 0.000 0.429 169 F N -1.250 118.380 119.950 -0.532 0.000 2.459 169 F HA 0.473 4.988 4.527 -0.021 0.000 0.346 169 F C 1.775 177.339 175.800 -0.393 0.000 1.128 169 F CA -0.233 57.303 58.000 -0.774 0.000 1.268 169 F CB 0.429 39.222 39.000 -0.345 0.000 1.161 169 F HN -0.003 nan 8.300 nan 0.000 0.583 170 G N 2.162 110.896 108.800 -0.111 0.000 2.166 170 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.260 170 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.260 170 G C 0.340 175.216 174.900 -0.039 0.000 0.986 170 G CA 0.694 45.786 45.100 -0.013 0.000 0.683 170 G HN 1.384 nan 8.290 nan 0.000 0.527 171 L N -2.908 118.249 121.223 -0.110 0.000 3.360 171 L HA 0.806 5.134 4.340 -0.020 0.000 0.303 171 L C 1.055 177.854 176.870 -0.119 0.000 1.218 171 L CA 0.473 55.248 54.840 -0.108 0.000 1.059 171 L CB 0.121 42.093 42.059 -0.146 0.000 1.468 171 L HN 0.616 nan 8.230 nan 0.000 0.614 172 A N 1.757 124.517 122.820 -0.100 0.000 2.515 172 A HA 0.371 4.679 4.320 -0.020 0.000 0.263 172 A C 0.036 177.567 177.584 -0.088 0.000 1.096 172 A CA 0.226 52.205 52.037 -0.096 0.000 0.769 172 A CB -0.121 18.903 19.000 0.040 0.000 1.040 172 A HN 0.476 nan 8.150 nan 0.000 0.505 173 R N 2.045 122.419 120.500 -0.210 0.000 2.487 173 R HA 0.390 4.718 4.340 -0.020 0.000 0.288 173 R C -1.318 174.856 176.300 -0.210 0.000 1.394 173 R CA -0.233 55.782 56.100 -0.140 0.000 1.155 173 R CB 0.128 30.358 30.300 -0.117 0.000 1.156 173 R HN 0.920 nan 8.270 nan 0.000 0.553 174 H N -0.093 118.958 119.070 -0.032 0.000 2.467 174 H HA 0.323 4.867 4.556 -0.021 0.000 0.331 174 H C 0.433 175.749 175.328 -0.019 0.000 1.120 174 H CA -0.004 56.026 56.048 -0.031 0.000 1.270 174 H CB 1.434 31.175 29.762 -0.034 0.000 1.466 174 H HN 0.571 nan 8.280 nan 0.000 0.504 175 T N -0.597 114.020 114.554 0.106 0.000 2.828 175 T HA -0.008 4.330 4.350 -0.020 0.000 0.290 175 T C 0.943 175.683 174.700 0.067 0.000 1.019 175 T CA -0.753 61.384 62.100 0.062 0.000 1.031 175 T CB 0.788 69.677 68.868 0.036 0.000 1.001 175 T HN 0.494 nan 8.240 nan 0.000 0.531 176 D N 0.327 120.752 120.400 0.043 0.000 2.123 176 D HA -0.104 4.524 4.640 -0.020 0.000 0.196 176 D C 1.662 177.987 176.300 0.041 0.000 0.992 176 D CA 1.488 55.511 54.000 0.038 0.000 0.833 176 D CB -0.402 40.406 40.800 0.013 0.000 0.954 176 D HN 0.823 nan 8.370 nan 0.000 0.455 177 D N 0.548 120.966 120.400 0.030 0.000 2.144 177 D HA -0.122 4.506 4.640 -0.020 0.000 0.199 177 D C 1.713 178.023 176.300 0.016 0.000 0.984 177 D CA 0.900 54.914 54.000 0.023 0.000 0.834 177 D CB 0.105 40.915 40.800 0.016 0.000 0.955 177 D HN 0.203 nan 8.370 nan 0.000 0.465 178 E N -0.979 119.234 120.200 0.022 0.000 2.204 178 E HA -0.105 4.233 4.350 -0.020 0.000 0.195 178 E C 1.299 177.854 176.600 -0.075 0.000 0.990 178 E CA 0.556 56.957 56.400 0.001 0.000 0.821 178 E CB 0.068 29.825 29.700 0.095 0.000 0.750 178 E HN 0.383 nan 8.360 nan 0.000 0.477 179 M N 0.496 120.069 119.600 -0.045 0.000 2.431 179 M HA 0.087 4.555 4.480 -0.020 0.000 0.237 179 M C 0.109 176.406 176.300 -0.005 0.000 1.130 179 M CA 0.529 55.780 55.300 -0.083 0.000 1.002 179 M CB 0.318 32.906 32.600 -0.022 0.000 1.524 179 M HN -0.198 nan 8.290 nan 0.000 0.482 180 T N 0.923 115.495 114.554 0.030 0.000 2.799 180 T HA 0.616 4.954 4.350 -0.020 0.000 0.286 180 T C 0.741 175.468 174.700 0.045 0.000 0.973 180 T CA 0.373 62.524 62.100 0.086 0.000 1.035 180 T CB 1.683 70.595 68.868 0.073 0.000 0.932 180 T HN 0.639 nan 8.240 nan 0.000 0.469 181 G N 2.138 110.991 108.800 0.089 0.000 2.508 181 G HA2 -0.228 3.719 3.960 -0.020 0.000 0.220 181 G HA3 -0.228 3.719 3.960 -0.020 0.000 0.220 181 G C -0.759 174.245 174.900 0.174 0.000 1.287 181 G CA -0.624 44.552 45.100 0.125 0.000 0.916 181 G HN 0.731 nan 8.290 nan 0.000 0.574 182 Y N 1.831 122.189 120.300 0.096 0.000 2.636 182 Y HA 0.477 5.015 4.550 -0.021 0.000 0.334 182 Y C 0.848 176.769 175.900 0.035 0.000 1.286 182 Y CA 0.018 58.255 58.100 0.228 0.000 1.688 182 Y CB -0.191 38.410 38.460 0.236 0.000 1.662 182 Y HN 1.032 nan 8.280 nan 0.000 0.465 183 V N 1.050 120.664 119.914 -0.501 0.000 2.638 183 V HA 0.727 4.835 4.120 -0.020 0.000 0.306 183 V C 0.657 175.696 176.094 -1.758 0.000 1.052 183 V CA -0.387 61.384 62.300 -0.881 0.000 0.885 183 V CB 1.059 32.620 31.823 -0.438 0.000 0.999 183 V HN 0.485 nan 8.190 nan 0.000 0.424 184 A N 2.931 124.768 122.820 -1.638 0.000 2.024 184 A HA -0.110 4.198 4.320 -0.020 0.000 0.220 184 A C 2.191 179.472 177.584 -0.504 0.000 1.164 184 A CA 2.574 53.905 52.037 -1.175 0.000 0.643 184 A CB -0.969 17.758 19.000 -0.455 0.000 0.806 184 A HN 1.637 nan 8.150 nan 0.000 0.451 185 T N -2.798 111.474 114.554 -0.471 0.000 2.869 185 T HA -0.185 4.153 4.350 -0.020 0.000 0.270 185 T C 1.772 176.295 174.700 -0.296 0.000 1.082 185 T CA 1.655 63.551 62.100 -0.340 0.000 1.123 185 T CB -0.213 68.411 68.868 -0.406 0.000 0.856 185 T HN 0.547 nan 8.240 nan 0.000 0.499 186 R N -1.642 118.645 120.500 -0.355 0.000 2.344 186 R HA 0.160 4.488 4.340 -0.020 0.000 0.209 186 R C 1.508 177.782 176.300 -0.042 0.000 0.886 186 R CA -0.145 55.816 56.100 -0.233 0.000 1.040 186 R CB 0.144 30.249 30.300 -0.326 0.000 1.114 186 R HN 0.374 nan 8.270 nan 0.000 0.547 187 W N 0.238 121.430 121.300 -0.179 0.000 2.387 187 W HA -0.127 4.520 4.660 -0.022 0.000 0.272 187 W C 0.790 177.096 176.519 -0.354 0.000 1.224 187 W CA 0.724 57.870 57.345 -0.332 0.000 1.210 187 W CB -0.593 28.526 29.460 -0.568 0.000 1.125 187 W HN 0.177 nan 8.180 nan 0.000 0.572 188 Y N -0.709 119.745 120.300 0.257 0.000 2.458 188 Y HA 0.230 4.767 4.550 -0.021 0.000 0.256 188 Y C 1.193 177.257 175.900 0.274 0.000 1.159 188 Y CA -0.339 57.908 58.100 0.245 0.000 1.261 188 Y CB -0.319 38.219 38.460 0.131 0.000 1.119 188 Y HN -0.365 nan 8.280 nan 0.000 0.524 189 R N 1.308 121.959 120.500 0.250 0.000 2.438 189 R HA 0.484 4.812 4.340 -0.020 0.000 0.287 189 R C 0.272 176.538 176.300 -0.057 0.000 1.077 189 R CA -0.289 55.862 56.100 0.085 0.000 1.034 189 R CB 0.677 30.939 30.300 -0.063 0.000 0.993 189 R HN 0.128 nan 8.270 nan 0.000 0.459 190 A N 5.131 127.812 122.820 -0.232 0.000 2.498 190 A HA 0.129 4.437 4.320 -0.020 0.000 0.239 190 A C -1.275 175.822 177.584 -0.812 0.000 1.068 190 A CA -1.210 50.342 52.037 -0.808 0.000 0.766 190 A CB 0.017 18.744 19.000 -0.454 0.000 1.003 190 A HN 0.568 nan 8.150 nan 0.000 0.497 191 P HA -0.252 nan 4.420 nan 0.000 0.216 191 P C 1.110 177.657 177.300 -1.255 0.000 1.150 191 P CA 1.773 64.231 63.100 -1.070 0.000 0.843 191 P CB 0.033 31.036 31.700 -1.161 0.000 0.787 192 E N 0.810 120.404 120.200 -1.011 0.000 2.268 192 E HA -0.131 4.207 4.350 -0.020 0.000 0.195 192 E C 1.851 178.226 176.600 -0.375 0.000 0.995 192 E CA 1.103 57.103 56.400 -0.667 0.000 0.836 192 E CB -0.956 28.651 29.700 -0.155 0.000 0.763 192 E HN 0.361 nan 8.360 nan 0.000 0.491 193 I N -0.506 119.844 120.570 -0.365 0.000 3.081 193 I HA 0.059 4.217 4.170 -0.020 0.000 0.274 193 I C 2.856 178.832 176.117 -0.235 0.000 1.178 193 I CA 0.257 61.399 61.300 -0.264 0.000 1.460 193 I CB -0.349 37.431 38.000 -0.368 0.000 1.137 193 I HN -0.078 nan 8.210 nan 0.000 0.443 194 M N 1.105 120.523 119.600 -0.302 0.000 2.159 194 M HA -0.104 4.364 4.480 -0.020 0.000 0.263 194 M C 1.443 177.697 176.300 -0.077 0.000 1.063 194 M CA 2.020 57.204 55.300 -0.193 0.000 1.110 194 M CB 0.206 32.650 32.600 -0.260 0.000 1.374 194 M HN 0.283 nan 8.290 nan 0.000 0.411 195 L N -0.822 120.270 121.223 -0.217 0.000 3.016 195 L HA 0.269 4.596 4.340 -0.020 0.000 0.267 195 L C -0.354 176.516 176.870 0.000 0.000 1.182 195 L CA -0.290 54.494 54.840 -0.094 0.000 0.997 195 L CB 0.010 42.020 42.059 -0.083 0.000 1.354 195 L HN 0.315 nan 8.230 nan 0.000 0.569 196 N N -0.494 118.182 118.700 -0.041 0.000 2.671 196 N HA -0.233 4.495 4.740 -0.020 0.000 0.261 196 N C 0.202 175.858 175.510 0.242 0.000 1.053 196 N CA 0.233 53.336 53.050 0.090 0.000 0.732 196 N CB -0.675 37.870 38.487 0.097 0.000 0.887 196 N HN 0.367 nan 8.380 nan 0.000 0.546 197 W N 0.186 121.499 121.300 0.022 0.000 2.476 197 W HA 0.187 4.851 4.660 0.006 0.000 0.281 197 W C 1.353 177.887 176.519 0.026 0.000 1.230 197 W CA 0.709 58.063 57.345 0.014 0.000 1.287 197 W CB -0.266 29.187 29.460 -0.012 0.000 1.108 197 W HN 0.442 nan 8.180 nan 0.000 0.567 198 M N -1.507 118.255 119.600 0.269 0.000 3.084 198 M HA 0.247 4.715 4.480 -0.020 0.000 0.273 198 M C -0.421 175.973 176.300 0.157 0.000 1.242 198 M CA -0.943 54.463 55.300 0.177 0.000 0.819 198 M CB 1.809 34.483 32.600 0.123 0.000 1.625 198 M HN -0.046 nan 8.290 nan 0.000 0.493 199 H N 1.373 120.476 119.070 0.055 0.000 2.955 199 H HA 0.311 4.851 4.556 -0.026 0.000 0.290 199 H C -1.630 173.679 175.328 -0.031 0.000 1.047 199 H CA -0.130 55.894 56.048 -0.040 0.000 1.484 199 H CB -0.210 29.494 29.762 -0.095 0.000 1.501 199 H HN 0.676 nan 8.280 nan 0.000 0.521 200 Y N 3.455 123.721 120.300 -0.057 0.000 2.301 200 Y HA 0.332 4.869 4.550 -0.022 0.000 0.328 200 Y C -0.343 175.505 175.900 -0.086 0.000 1.242 200 Y CA -1.085 56.953 58.100 -0.102 0.000 1.323 200 Y CB 0.517 38.950 38.460 -0.045 0.000 1.266 200 Y HN 0.760 nan 8.280 nan 0.000 0.527 201 N N -0.298 118.453 118.700 0.086 0.000 3.167 201 N HA 0.141 4.869 4.740 -0.020 0.000 0.323 201 N C 0.446 175.983 175.510 0.044 0.000 1.478 201 N CA -0.542 52.529 53.050 0.035 0.000 0.753 201 N CB 0.185 38.643 38.487 -0.049 0.000 1.721 201 N HN 0.783 nan 8.380 nan 0.000 0.618 202 Q N -1.056 118.687 119.800 -0.095 0.000 2.248 202 Q HA -0.210 4.118 4.340 -0.020 0.000 0.208 202 Q C 0.848 176.768 176.000 -0.133 0.000 0.984 202 Q CA 2.431 58.046 55.803 -0.313 0.000 0.875 202 Q CB -1.073 27.120 28.738 -0.908 0.000 0.910 202 Q HN 0.815 nan 8.270 nan 0.000 0.433 203 T N -1.872 112.665 114.554 -0.029 0.000 2.946 203 T HA -0.069 4.269 4.350 -0.020 0.000 0.271 203 T C 1.822 176.601 174.700 0.132 0.000 1.104 203 T CA 0.913 63.057 62.100 0.073 0.000 1.114 203 T CB -0.440 68.465 68.868 0.062 0.000 0.867 203 T HN 0.154 nan 8.240 nan 0.000 0.513 204 V N 2.248 122.226 119.914 0.106 0.000 2.392 204 V HA -0.177 3.931 4.120 -0.020 0.000 0.249 204 V C 2.458 178.663 176.094 0.184 0.000 1.059 204 V CA 2.176 64.541 62.300 0.108 0.000 1.051 204 V CB -0.547 31.305 31.823 0.048 0.000 0.658 204 V HN 0.526 nan 8.190 nan 0.000 0.455 205 D N -0.438 120.088 120.400 0.211 0.000 2.224 205 D HA -0.059 4.568 4.640 -0.020 0.000 0.205 205 D C 2.068 178.485 176.300 0.195 0.000 0.965 205 D CA 0.779 54.912 54.000 0.221 0.000 0.852 205 D CB -0.015 40.978 40.800 0.321 0.000 0.947 205 D HN 0.303 nan 8.370 nan 0.000 0.494 206 I N 0.446 121.149 120.570 0.223 0.000 2.315 206 I HA -0.207 3.951 4.170 -0.020 0.000 0.248 206 I C 2.390 178.619 176.117 0.187 0.000 1.117 206 I CA 0.642 62.046 61.300 0.173 0.000 1.404 206 I CB -1.107 36.993 38.000 0.168 0.000 1.071 206 I HN 0.263 nan 8.210 nan 0.000 0.419 207 W N 2.355 123.706 121.300 0.084 0.000 2.318 207 W HA -0.267 4.383 4.660 -0.016 0.000 0.313 207 W C 2.534 179.127 176.519 0.124 0.000 1.221 207 W CA 2.096 59.501 57.345 0.100 0.000 1.266 207 W CB -0.315 29.189 29.460 0.072 0.000 1.150 207 W HN 0.124 nan 8.180 nan 0.000 0.496 208 S N 0.740 116.628 115.700 0.313 0.000 2.370 208 S HA -0.197 4.261 4.470 -0.020 0.000 0.226 208 S C 1.826 176.483 174.600 0.094 0.000 1.033 208 S CA 1.739 60.077 58.200 0.229 0.000 1.011 208 S CB -0.827 62.479 63.200 0.178 0.000 0.852 208 S HN 0.148 nan 8.310 nan 0.000 0.457 209 V N 1.851 121.789 119.914 0.041 0.000 2.343 209 V HA -0.142 3.965 4.120 -0.020 0.000 0.247 209 V C 2.671 178.747 176.094 -0.029 0.000 1.051 209 V CA 1.872 64.169 62.300 -0.004 0.000 1.036 209 V CB -1.611 30.207 31.823 -0.008 0.000 0.654 209 V HN 0.586 nan 8.190 nan 0.000 0.451 210 G N -0.889 107.864 108.800 -0.078 0.000 2.440 210 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.218 210 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.218 210 G C 1.719 176.516 174.900 -0.171 0.000 1.154 210 G CA 1.447 46.450 45.100 -0.161 0.000 0.767 210 G HN 0.551 nan 8.290 nan 0.000 0.552 211 C N 0.211 119.423 119.300 -0.147 0.000 2.446 211 C HA 0.092 4.540 4.460 -0.020 0.000 0.277 211 C C 2.837 177.870 174.990 0.071 0.000 1.275 211 C CA 0.408 59.390 59.018 -0.059 0.000 1.727 211 C CB -0.995 26.806 27.740 0.102 0.000 2.010 211 C HN 0.467 nan 8.230 nan 0.000 0.486 212 I N 0.452 121.094 120.570 0.120 0.000 2.202 212 I HA -0.263 3.895 4.170 -0.020 0.000 0.242 212 I C 2.689 178.821 176.117 0.024 0.000 1.091 212 I CA 1.646 63.001 61.300 0.091 0.000 1.368 212 I CB -0.463 37.536 38.000 -0.002 0.000 1.058 212 I HN 0.342 nan 8.210 nan 0.000 0.410 213 M N 0.753 120.343 119.600 -0.017 0.000 2.080 213 M HA -0.250 4.218 4.480 -0.020 0.000 0.260 213 M C 2.432 178.676 176.300 -0.094 0.000 1.068 213 M CA 2.302 57.578 55.300 -0.041 0.000 1.109 213 M CB -0.148 32.412 32.600 -0.067 0.000 1.342 213 M HN 0.285 nan 8.290 nan 0.000 0.405 214 A N -0.103 122.632 122.820 -0.143 0.000 1.908 214 A HA -0.255 4.052 4.320 -0.020 0.000 0.218 214 A C 1.959 179.526 177.584 -0.028 0.000 1.181 214 A CA 2.115 54.064 52.037 -0.147 0.000 0.627 214 A CB -0.979 17.965 19.000 -0.094 0.000 0.818 214 A HN 0.728 nan 8.150 nan 0.000 0.445 215 E N -0.204 119.988 120.200 -0.013 0.000 2.110 215 E HA -0.148 4.190 4.350 -0.020 0.000 0.193 215 E C 1.911 178.530 176.600 0.031 0.000 0.988 215 E CA 1.014 57.425 56.400 0.019 0.000 0.804 215 E CB -0.195 29.552 29.700 0.078 0.000 0.745 215 E HN 0.655 nan 8.360 nan 0.000 0.458 216 L N 0.430 121.671 121.223 0.030 0.000 2.093 216 L HA -0.175 4.152 4.340 -0.020 0.000 0.208 216 L C 2.502 179.398 176.870 0.043 0.000 1.085 216 L CA 0.723 55.587 54.840 0.041 0.000 0.755 216 L CB -0.319 41.769 42.059 0.049 0.000 0.904 216 L HN 0.232 nan 8.230 nan 0.000 0.435 217 L N -0.593 120.642 121.223 0.020 0.000 2.109 217 L HA -0.137 4.190 4.340 -0.020 0.000 0.207 217 L C 2.609 179.507 176.870 0.046 0.000 1.086 217 L CA 1.823 56.676 54.840 0.022 0.000 0.760 217 L CB -0.597 41.434 42.059 -0.046 0.000 0.910 217 L HN 0.448 nan 8.230 nan 0.000 0.437 218 T N -5.253 109.331 114.554 0.050 0.000 2.990 218 T HA 0.255 4.592 4.350 -0.020 0.000 0.249 218 T C 1.484 176.198 174.700 0.023 0.000 1.039 218 T CA 0.523 62.653 62.100 0.049 0.000 1.036 218 T CB 0.832 69.736 68.868 0.060 0.000 0.994 218 T HN 0.374 nan 8.240 nan 0.000 0.489 219 G N 1.869 110.683 108.800 0.024 0.000 2.159 219 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.256 219 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.256 219 G C 0.038 174.941 174.900 0.005 0.000 0.977 219 G CA -0.119 44.993 45.100 0.021 0.000 0.652 219 G HN 0.674 nan 8.290 nan 0.000 0.531 220 R N 0.459 120.949 120.500 -0.018 0.000 2.621 220 R HA 0.486 4.813 4.340 -0.020 0.000 0.292 220 R C -0.156 176.085 176.300 -0.098 0.000 0.969 220 R CA -0.460 55.604 56.100 -0.060 0.000 0.887 220 R CB 1.138 31.385 30.300 -0.088 0.000 1.180 220 R HN 0.155 nan 8.270 nan 0.000 0.450 221 T N 3.193 117.663 114.554 -0.140 0.000 2.908 221 T HA -0.047 4.291 4.350 -0.020 0.000 0.301 221 T C 1.580 176.068 174.700 -0.353 0.000 1.019 221 T CA -0.028 61.927 62.100 -0.242 0.000 1.152 221 T CB 0.451 69.067 68.868 -0.420 0.000 0.966 221 T HN 0.386 nan 8.240 nan 0.000 0.540 222 L N 2.831 123.800 121.223 -0.423 0.000 2.072 222 L HA 0.244 4.571 4.340 -0.020 0.000 0.205 222 L C 0.307 176.671 176.870 -0.842 0.000 1.079 222 L CA 1.699 56.135 54.840 -0.674 0.000 0.752 222 L CB -0.098 41.459 42.059 -0.837 0.000 0.906 222 L HN 0.621 nan 8.230 nan 0.000 0.436 223 F N 1.005 120.784 119.950 -0.284 0.000 2.523 223 F HA 0.420 4.936 4.527 -0.017 0.000 0.322 223 F C -2.164 173.306 175.800 -0.550 0.000 1.361 223 F CA -2.617 55.221 58.000 -0.270 0.000 1.151 223 F CB 0.138 39.087 39.000 -0.084 0.000 1.391 223 F HN 0.010 nan 8.300 nan 0.000 0.566 224 P HA 0.173 nan 4.420 nan 0.000 0.219 224 P C 0.691 177.660 177.300 -0.551 0.000 1.832 224 P CA 0.137 62.341 63.100 -1.493 0.000 1.014 224 P CB 0.375 31.256 31.700 -1.365 0.000 1.939 225 G N 1.254 109.945 108.800 -0.180 0.000 2.491 225 G HA2 0.152 4.100 3.960 -0.020 0.000 0.238 225 G HA3 0.152 4.100 3.960 -0.020 0.000 0.238 225 G C 1.159 176.288 174.900 0.382 0.000 1.277 225 G CA -0.096 45.090 45.100 0.142 0.000 0.851 225 G HN 0.345 nan 8.290 nan 0.000 0.573 226 T N -1.785 112.968 114.554 0.332 0.000 3.088 226 T HA 0.190 4.528 4.350 -0.020 0.000 0.259 226 T C 0.403 175.256 174.700 0.255 0.000 1.122 226 T CA 0.862 63.184 62.100 0.372 0.000 1.095 226 T CB -0.277 68.707 68.868 0.193 0.000 0.930 226 T HN 0.770 nan 8.240 nan 0.000 0.508 227 D N -1.798 118.721 120.400 0.199 0.000 2.713 227 D HA 0.258 4.885 4.640 -0.020 0.000 0.306 227 D C 0.075 176.458 176.300 0.137 0.000 1.299 227 D CA -0.887 53.215 54.000 0.170 0.000 0.823 227 D CB 0.145 41.041 40.800 0.160 0.000 1.353 227 D HN -0.093 nan 8.370 nan 0.000 0.447 228 H N -0.492 118.598 119.070 0.033 0.000 2.319 228 H HA -0.069 4.475 4.556 -0.021 0.000 0.297 228 H C 1.570 176.904 175.328 0.009 0.000 1.097 228 H CA 1.957 58.006 56.048 0.002 0.000 1.285 228 H CB -0.078 29.663 29.762 -0.035 0.000 1.368 228 H HN 0.329 nan 8.280 nan 0.000 0.495 229 I N 0.117 120.776 120.570 0.148 0.000 2.233 229 I HA -0.166 3.991 4.170 -0.020 0.000 0.243 229 I C 2.118 178.308 176.117 0.120 0.000 1.093 229 I CA 1.273 62.640 61.300 0.111 0.000 1.380 229 I CB -0.988 37.044 38.000 0.053 0.000 1.067 229 I HN 0.265 nan 8.210 nan 0.000 0.413 230 D N 0.698 121.162 120.400 0.107 0.000 2.123 230 D HA -0.277 4.350 4.640 -0.020 0.000 0.196 230 D C 2.250 178.599 176.300 0.082 0.000 0.992 230 D CA 1.520 55.578 54.000 0.096 0.000 0.833 230 D CB 0.024 40.885 40.800 0.101 0.000 0.954 230 D HN 0.322 nan 8.370 nan 0.000 0.455 231 Q N -0.755 119.091 119.800 0.077 0.000 2.050 231 Q HA -0.168 4.160 4.340 -0.020 0.000 0.202 231 Q C 2.234 178.220 176.000 -0.023 0.000 0.980 231 Q CA 1.206 57.034 55.803 0.041 0.000 0.840 231 Q CB -0.267 28.494 28.738 0.038 0.000 0.898 231 Q HN 0.384 nan 8.270 nan 0.000 0.424 232 L N 1.142 122.364 121.223 -0.003 0.000 2.042 232 L HA -0.219 4.109 4.340 -0.020 0.000 0.210 232 L C 1.893 178.776 176.870 0.022 0.000 1.076 232 L CA 1.952 56.788 54.840 -0.006 0.000 0.749 232 L CB -0.296 41.825 42.059 0.105 0.000 0.893 232 L HN 0.093 nan 8.230 nan 0.000 0.432 233 K N -1.064 119.375 120.400 0.065 0.000 2.057 233 K HA -0.164 4.143 4.320 -0.020 0.000 0.207 233 K C 1.991 178.619 176.600 0.046 0.000 1.049 233 K CA 1.338 57.663 56.287 0.064 0.000 0.931 233 K CB -0.367 32.179 32.500 0.078 0.000 0.714 233 K HN 0.179 nan 8.250 nan 0.000 0.440 234 L N 1.239 122.491 121.223 0.047 0.000 2.013 234 L HA -0.195 4.132 4.340 -0.020 0.000 0.212 234 L C 2.124 179.042 176.870 0.081 0.000 1.073 234 L CA 1.630 56.531 54.840 0.100 0.000 0.753 234 L CB -0.531 41.630 42.059 0.170 0.000 0.890 234 L HN 0.187 nan 8.230 nan 0.000 0.432 235 I N -1.324 119.131 120.570 -0.191 0.000 2.179 235 I HA -0.320 3.838 4.170 -0.020 0.000 0.242 235 I C 2.264 178.374 176.117 -0.012 0.000 1.088 235 I CA 1.174 62.223 61.300 -0.419 0.000 1.357 235 I CB -0.253 37.435 38.000 -0.521 0.000 1.051 235 I HN 0.184 nan 8.210 nan 0.000 0.409 236 L N -0.005 121.233 121.223 0.024 0.000 2.201 236 L HA -0.152 4.176 4.340 -0.020 0.000 0.212 236 L C 2.648 179.572 176.870 0.089 0.000 1.105 236 L CA 0.722 55.610 54.840 0.081 0.000 0.775 236 L CB -0.531 41.570 42.059 0.071 0.000 0.913 236 L HN 0.191 nan 8.230 nan 0.000 0.440 237 R N 0.698 121.245 120.500 0.078 0.000 2.081 237 R HA -0.192 4.136 4.340 -0.020 0.000 0.235 237 R C 2.106 178.458 176.300 0.086 0.000 1.131 237 R CA 1.551 57.693 56.100 0.069 0.000 0.960 237 R CB -0.418 29.915 30.300 0.055 0.000 0.856 237 R HN 0.203 nan 8.270 nan 0.000 0.436 238 L N -0.325 120.979 121.223 0.134 0.000 2.068 238 L HA 0.014 4.342 4.340 -0.020 0.000 0.204 238 L C 1.831 178.852 176.870 0.250 0.000 1.076 238 L CA 1.633 56.553 54.840 0.133 0.000 0.753 238 L CB -0.097 42.064 42.059 0.170 0.000 0.910 238 L HN 0.180 nan 8.230 nan 0.000 0.439 239 V N -2.413 117.678 119.914 0.296 0.000 3.647 239 V HA 0.585 4.692 4.120 -0.020 0.000 0.279 239 V C 0.884 177.114 176.094 0.227 0.000 1.314 239 V CA 0.100 62.606 62.300 0.344 0.000 1.125 239 V CB -1.129 30.948 31.823 0.422 0.000 0.907 239 V HN 0.620 nan 8.190 nan 0.000 0.434 240 G N 1.211 110.113 108.800 0.169 0.000 2.733 240 G HA2 -0.068 3.880 3.960 -0.020 0.000 0.686 240 G HA3 -0.068 3.880 3.960 -0.020 0.000 0.686 240 G C -0.211 174.748 174.900 0.098 0.000 1.373 240 G CA -0.258 44.911 45.100 0.115 0.000 0.838 240 G HN 1.393 nan 8.290 nan 0.000 0.588 241 T N 0.292 114.881 114.554 0.060 0.000 2.898 241 T HA 0.573 4.910 4.350 -0.020 0.000 0.301 241 T C -1.951 172.765 174.700 0.026 0.000 1.049 241 T CA -0.692 61.428 62.100 0.035 0.000 1.095 241 T CB 1.143 70.009 68.868 -0.002 0.000 0.976 241 T HN 0.553 nan 8.240 nan 0.000 0.539 242 P HA 0.280 nan 4.420 nan 0.000 0.266 242 P C 0.631 177.911 177.300 -0.033 0.000 1.195 242 P CA -0.020 63.063 63.100 -0.028 0.000 0.768 242 P CB 0.109 31.736 31.700 -0.121 0.000 0.838 243 G N 1.269 110.059 108.800 -0.017 0.000 2.588 243 G HA2 0.358 4.306 3.960 -0.020 0.000 0.281 243 G HA3 0.358 4.306 3.960 -0.020 0.000 0.281 243 G C 1.112 175.990 174.900 -0.037 0.000 1.236 243 G CA -0.032 45.056 45.100 -0.019 0.000 0.969 243 G HN 0.473 nan 8.290 nan 0.000 0.504 244 A N -0.729 122.072 122.820 -0.031 0.000 1.908 244 A HA -0.072 4.235 4.320 -0.020 0.000 0.218 244 A C 2.125 179.688 177.584 -0.036 0.000 1.181 244 A CA 2.316 54.331 52.037 -0.036 0.000 0.627 244 A CB -0.508 18.476 19.000 -0.026 0.000 0.818 244 A HN 0.659 nan 8.150 nan 0.000 0.445 245 E N -0.637 119.550 120.200 -0.022 0.000 2.106 245 E HA -0.138 4.199 4.350 -0.020 0.000 0.192 245 E C 1.765 178.353 176.600 -0.021 0.000 0.984 245 E CA 1.160 57.550 56.400 -0.016 0.000 0.806 245 E CB -0.239 29.459 29.700 -0.003 0.000 0.750 245 E HN 0.467 nan 8.360 nan 0.000 0.458 246 L N -0.143 121.063 121.223 -0.028 0.000 2.179 246 L HA 0.067 4.395 4.340 -0.020 0.000 0.208 246 L C 1.862 178.674 176.870 -0.096 0.000 1.096 246 L CA 1.227 56.044 54.840 -0.038 0.000 0.779 246 L CB -0.308 41.740 42.059 -0.019 0.000 0.922 246 L HN 0.218 nan 8.230 nan 0.000 0.443 247 L N 0.157 121.311 121.223 -0.115 0.000 2.042 247 L HA -0.248 4.079 4.340 -0.020 0.000 0.210 247 L C 2.496 179.291 176.870 -0.126 0.000 1.076 247 L CA 2.002 56.747 54.840 -0.158 0.000 0.749 247 L CB -0.561 41.420 42.059 -0.130 0.000 0.893 247 L HN 0.416 nan 8.230 nan 0.000 0.432 248 K N -0.356 119.997 120.400 -0.077 0.000 2.486 248 K HA -0.102 4.205 4.320 -0.020 0.000 0.194 248 K C 1.606 178.183 176.600 -0.039 0.000 1.033 248 K CA 0.727 56.982 56.287 -0.053 0.000 1.004 248 K CB -0.037 32.442 32.500 -0.034 0.000 0.798 248 K HN 0.258 nan 8.250 nan 0.000 0.495 249 K N 0.994 121.369 120.400 -0.041 0.000 2.365 249 K HA 0.157 4.465 4.320 -0.020 0.000 0.197 249 K C 0.389 176.980 176.600 -0.015 0.000 1.042 249 K CA 0.191 56.470 56.287 -0.014 0.000 0.987 249 K CB 0.125 32.626 32.500 0.001 0.000 0.779 249 K HN 0.140 nan 8.250 nan 0.000 0.484 250 I N 2.750 123.272 120.570 -0.079 0.000 2.372 250 I HA -0.083 4.075 4.170 -0.020 0.000 0.298 250 I C 1.428 177.516 176.117 -0.049 0.000 1.137 250 I CA -0.184 61.053 61.300 -0.105 0.000 1.314 250 I CB 0.709 38.494 38.000 -0.357 0.000 1.444 250 I HN 0.142 nan 8.210 nan 0.000 0.541 251 S N 2.427 118.140 115.700 0.022 0.000 2.419 251 S HA -0.125 4.333 4.470 -0.020 0.000 0.233 251 S C 1.205 175.821 174.600 0.027 0.000 1.016 251 S CA 0.229 58.449 58.200 0.033 0.000 0.974 251 S CB -0.086 63.156 63.200 0.069 0.000 0.786 251 S HN 0.596 nan 8.310 nan 0.000 0.492 252 S N 1.487 117.210 115.700 0.038 0.000 2.430 252 S HA 0.195 4.652 4.470 -0.020 0.000 0.282 252 S C 0.982 175.584 174.600 0.004 0.000 1.186 252 S CA -0.370 57.854 58.200 0.041 0.000 1.060 252 S CB 0.898 64.153 63.200 0.092 0.000 0.966 252 S HN 0.556 nan 8.310 nan 0.000 0.501 253 E N 4.431 124.635 120.200 0.006 0.000 2.058 253 E HA -0.121 4.216 4.350 -0.020 0.000 0.194 253 E C 1.954 178.555 176.600 0.002 0.000 0.997 253 E CA 2.041 58.439 56.400 -0.005 0.000 0.801 253 E CB -0.531 29.170 29.700 0.001 0.000 0.746 253 E HN 0.624 nan 8.360 nan 0.000 0.450 254 S N -1.003 114.710 115.700 0.022 0.000 2.368 254 S HA -0.078 4.380 4.470 -0.020 0.000 0.224 254 S C 1.978 176.617 174.600 0.065 0.000 1.029 254 S CA 1.191 59.414 58.200 0.039 0.000 0.988 254 S CB -0.512 62.710 63.200 0.037 0.000 0.838 254 S HN 0.486 nan 8.310 nan 0.000 0.462 255 A N 1.512 124.371 122.820 0.065 0.000 1.930 255 A HA -0.025 4.283 4.320 -0.020 0.000 0.217 255 A C 2.208 179.767 177.584 -0.043 0.000 1.175 255 A CA 1.283 53.373 52.037 0.089 0.000 0.627 255 A CB -0.621 18.468 19.000 0.147 0.000 0.815 255 A HN 0.536 nan 8.150 nan 0.000 0.443 256 R N -0.410 120.021 120.500 -0.114 0.000 2.081 256 R HA -0.154 4.174 4.340 -0.020 0.000 0.235 256 R C 1.974 178.219 176.300 -0.092 0.000 1.131 256 R CA 1.773 57.775 56.100 -0.163 0.000 0.960 256 R CB -0.368 29.852 30.300 -0.133 0.000 0.856 256 R HN 0.677 nan 8.270 nan 0.000 0.436 257 N N -0.798 117.887 118.700 -0.025 0.000 2.120 257 N HA -0.223 4.505 4.740 -0.020 0.000 0.188 257 N C 1.526 177.056 175.510 0.033 0.000 1.024 257 N CA 1.426 54.477 53.050 0.003 0.000 0.852 257 N CB -0.198 38.306 38.487 0.029 0.000 1.003 257 N HN 0.217 nan 8.380 nan 0.000 0.424 258 Y N 1.240 121.522 120.300 -0.030 0.000 2.200 258 Y HA -0.102 4.435 4.550 -0.023 0.000 0.290 258 Y C 1.901 177.791 175.900 -0.016 0.000 1.137 258 Y CA 1.142 59.237 58.100 -0.007 0.000 1.163 258 Y CB -0.273 38.203 38.460 0.026 0.000 0.988 258 Y HN 0.036 nan 8.280 nan 0.000 0.518 259 I N 0.794 121.244 120.570 -0.201 0.000 2.151 259 I HA -0.360 3.798 4.170 -0.020 0.000 0.243 259 I C 2.178 178.136 176.117 -0.266 0.000 1.080 259 I CA 1.772 62.902 61.300 -0.283 0.000 1.339 259 I CB -1.401 36.444 38.000 -0.260 0.000 1.039 259 I HN 0.436 nan 8.210 nan 0.000 0.409 260 Q N 0.126 119.812 119.800 -0.190 0.000 2.364 260 Q HA -0.137 4.191 4.340 -0.020 0.000 0.207 260 Q C 2.160 178.078 176.000 -0.137 0.000 0.970 260 Q CA 1.554 57.273 55.803 -0.140 0.000 0.888 260 Q CB -0.131 28.547 28.738 -0.100 0.000 0.951 260 Q HN 0.612 nan 8.270 nan 0.000 0.469 261 S N -0.239 115.350 115.700 -0.184 0.000 2.489 261 S HA 0.020 4.478 4.470 -0.020 0.000 0.228 261 S C 0.860 175.358 174.600 -0.170 0.000 0.995 261 S CA -0.096 58.012 58.200 -0.154 0.000 0.934 261 S CB -0.117 63.004 63.200 -0.131 0.000 0.771 261 S HN 0.160 nan 8.310 nan 0.000 0.522 262 L N 2.556 123.638 121.223 -0.236 0.000 2.371 262 L HA 0.293 4.620 4.340 -0.020 0.000 0.272 262 L C 0.278 177.088 176.870 -0.100 0.000 1.124 262 L CA -0.562 54.169 54.840 -0.180 0.000 0.816 262 L CB 0.532 42.461 42.059 -0.218 0.000 1.129 262 L HN 0.031 nan 8.230 nan 0.000 0.448 263 T N 2.586 117.102 114.554 -0.063 0.000 2.867 263 T HA 0.019 4.357 4.350 -0.020 0.000 0.297 263 T C 0.157 174.838 174.700 -0.032 0.000 0.989 263 T CA -0.175 61.902 62.100 -0.038 0.000 1.159 263 T CB 0.123 68.978 68.868 -0.021 0.000 0.928 263 T HN 0.476 nan 8.240 nan 0.000 0.538 264 Q N 2.919 122.702 119.800 -0.027 0.000 2.313 264 Q HA 0.351 4.679 4.340 -0.020 0.000 0.266 264 Q C -0.222 175.777 176.000 -0.002 0.000 0.989 264 Q CA 0.345 56.138 55.803 -0.017 0.000 0.890 264 Q CB 0.573 29.301 28.738 -0.018 0.000 1.200 264 Q HN 0.571 nan 8.270 nan 0.000 0.396 265 M N 3.871 123.476 119.600 0.010 0.000 2.530 265 M HA 0.494 4.962 4.480 -0.020 0.000 0.307 265 M C -2.333 173.988 176.300 0.037 0.000 1.161 265 M CA -2.128 53.186 55.300 0.023 0.000 0.903 265 M CB 2.207 34.825 32.600 0.030 0.000 1.711 265 M HN 0.422 nan 8.290 nan 0.000 0.451 266 P HA 0.215 nan 4.420 nan 0.000 0.278 266 P C -1.401 175.948 177.300 0.081 0.000 1.258 266 P CA -0.636 62.496 63.100 0.053 0.000 0.811 266 P CB 0.736 32.463 31.700 0.044 0.000 1.063 267 K N 1.812 122.273 120.400 0.102 0.000 2.448 267 K HA 0.115 4.423 4.320 -0.020 0.000 0.278 267 K C 0.310 177.006 176.600 0.160 0.000 1.009 267 K CA -0.004 56.378 56.287 0.159 0.000 0.995 267 K CB 0.029 32.625 32.500 0.159 0.000 0.917 267 K HN 0.407 nan 8.250 nan 0.000 0.481 268 M N 2.620 122.336 119.600 0.193 0.000 2.202 268 M HA 0.011 4.478 4.480 -0.020 0.000 0.316 268 M C 0.632 177.073 176.300 0.236 0.000 1.138 268 M CA -0.261 55.125 55.300 0.143 0.000 1.151 268 M CB 0.363 32.987 32.600 0.041 0.000 1.422 268 M HN 0.564 nan 8.290 nan 0.000 0.471 269 N N 0.844 119.635 118.700 0.151 0.000 2.405 269 N HA 0.052 4.779 4.740 -0.020 0.000 0.260 269 N C -0.042 175.605 175.510 0.228 0.000 1.152 269 N CA 0.238 53.397 53.050 0.182 0.000 0.948 269 N CB 0.313 38.856 38.487 0.094 0.000 1.111 269 N HN 0.435 nan 8.380 nan 0.000 0.485 270 F N 2.276 122.257 119.950 0.051 0.000 2.293 270 F HA 0.004 4.518 4.527 -0.021 0.000 0.300 270 F C 2.207 178.091 175.800 0.141 0.000 1.086 270 F CA 0.739 58.810 58.000 0.119 0.000 1.375 270 F CB -0.513 38.623 39.000 0.227 0.000 1.045 270 F HN 0.669 nan 8.300 nan 0.000 0.516 271 A N -0.159 122.815 122.820 0.257 0.000 2.015 271 A HA -0.176 4.132 4.320 -0.020 0.000 0.219 271 A C 1.880 179.511 177.584 0.077 0.000 1.163 271 A CA 1.769 53.900 52.037 0.157 0.000 0.646 271 A CB -0.874 18.192 19.000 0.109 0.000 0.806 271 A HN 0.462 nan 8.150 nan 0.000 0.448 272 N N -0.954 117.767 118.700 0.036 0.000 2.422 272 N HA 0.060 4.787 4.740 -0.020 0.000 0.181 272 N C 1.216 176.658 175.510 -0.113 0.000 1.080 272 N CA 0.610 53.645 53.050 -0.025 0.000 0.893 272 N CB 0.332 38.808 38.487 -0.019 0.000 0.973 272 N HN 0.267 nan 8.380 nan 0.000 0.456 273 V N -0.103 119.683 119.914 -0.213 0.000 2.426 273 V HA 0.012 4.119 4.120 -0.020 0.000 0.242 273 V C 0.099 175.864 176.094 -0.549 0.000 1.036 273 V CA 1.083 63.084 62.300 -0.498 0.000 1.044 273 V CB -0.181 31.117 31.823 -0.876 0.000 0.688 273 V HN 0.145 nan 8.190 nan 0.000 0.462 274 F N 1.043 120.933 119.950 -0.099 0.000 2.560 274 F HA 0.464 4.978 4.527 -0.022 0.000 0.338 274 F C 0.328 176.104 175.800 -0.040 0.000 1.201 274 F CA -0.620 57.334 58.000 -0.077 0.000 1.291 274 F CB -0.679 38.281 39.000 -0.067 0.000 1.627 274 F HN -0.021 nan 8.300 nan 0.000 0.588 275 I N 1.401 122.006 120.570 0.058 0.000 2.533 275 I HA 0.266 4.423 4.170 -0.020 0.000 0.284 275 I C 1.326 177.473 176.117 0.050 0.000 1.109 275 I CA 0.462 61.786 61.300 0.042 0.000 1.412 275 I CB 0.313 38.314 38.000 0.001 0.000 1.396 275 I HN 0.735 nan 8.210 nan 0.000 0.543 276 G N 4.245 113.075 108.800 0.049 0.000 2.175 276 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.244 276 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.244 276 G C 0.269 175.196 174.900 0.046 0.000 0.982 276 G CA -0.071 45.053 45.100 0.040 0.000 0.641 276 G HN 0.947 nan 8.290 nan 0.000 0.527 277 A N -0.004 122.851 122.820 0.058 0.000 2.316 277 A HA 0.644 4.952 4.320 -0.020 0.000 0.284 277 A C 0.659 178.258 177.584 0.024 0.000 1.115 277 A CA 0.050 52.110 52.037 0.039 0.000 0.812 277 A CB 0.376 19.392 19.000 0.028 0.000 1.064 277 A HN 0.630 nan 8.150 nan 0.000 0.489 278 N N 1.682 120.397 118.700 0.025 0.000 2.236 278 N HA -0.043 4.684 4.740 -0.020 0.000 0.274 278 N C -1.718 173.784 175.510 -0.013 0.000 1.339 278 N CA -0.806 52.266 53.050 0.036 0.000 0.845 278 N CB 0.712 39.273 38.487 0.123 0.000 1.091 278 N HN 0.217 nan 8.380 nan 0.000 0.489 279 P HA -0.105 nan 4.420 nan 0.000 0.219 279 P C 1.386 178.678 177.300 -0.015 0.000 1.146 279 P CA 0.996 64.099 63.100 0.005 0.000 0.808 279 P CB 0.289 32.001 31.700 0.020 0.000 0.779 280 L N -1.506 119.717 121.223 0.000 0.000 2.179 280 L HA -0.054 4.274 4.340 -0.020 0.000 0.208 280 L C 2.451 179.201 176.870 -0.201 0.000 1.096 280 L CA 1.119 55.981 54.840 0.038 0.000 0.779 280 L CB -1.017 41.138 42.059 0.160 0.000 0.922 280 L HN -0.052 nan 8.230 nan 0.000 0.443 281 A N -0.099 122.415 122.820 -0.510 0.000 1.877 281 A HA -0.152 4.156 4.320 -0.020 0.000 0.216 281 A C 2.322 179.586 177.584 -0.532 0.000 1.186 281 A CA 1.760 53.234 52.037 -0.938 0.000 0.620 281 A CB -0.795 17.742 19.000 -0.771 0.000 0.822 281 A HN 0.174 nan 8.150 nan 0.000 0.443 282 V N 0.415 120.151 119.914 -0.297 0.000 2.343 282 V HA -0.267 3.841 4.120 -0.020 0.000 0.247 282 V C 2.289 178.311 176.094 -0.119 0.000 1.051 282 V CA 2.492 64.700 62.300 -0.153 0.000 1.036 282 V CB -0.847 30.994 31.823 0.029 0.000 0.654 282 V HN 0.752 nan 8.190 nan 0.000 0.451 283 D N -0.212 120.124 120.400 -0.107 0.000 2.084 283 D HA -0.208 4.419 4.640 -0.020 0.000 0.194 283 D C 1.997 178.199 176.300 -0.164 0.000 0.990 283 D CA 1.426 55.388 54.000 -0.063 0.000 0.826 283 D CB -0.118 40.729 40.800 0.078 0.000 0.971 283 D HN 0.277 nan 8.370 nan 0.000 0.453 284 L N -0.125 120.883 121.223 -0.360 0.000 2.046 284 L HA -0.050 4.278 4.340 -0.020 0.000 0.208 284 L C 2.019 178.696 176.870 -0.321 0.000 1.077 284 L CA 1.197 55.702 54.840 -0.558 0.000 0.747 284 L CB -0.631 40.933 42.059 -0.824 0.000 0.896 284 L HN 0.163 nan 8.230 nan 0.000 0.432 285 L N -0.171 120.871 121.223 -0.302 0.000 2.079 285 L HA -0.235 4.093 4.340 -0.020 0.000 0.210 285 L C 2.486 179.281 176.870 -0.125 0.000 1.081 285 L CA 1.760 56.479 54.840 -0.201 0.000 0.752 285 L CB -0.804 41.087 42.059 -0.279 0.000 0.896 285 L HN 0.417 nan 8.230 nan 0.000 0.433 286 E N -1.062 118.969 120.200 -0.283 0.000 2.150 286 E HA -0.215 4.123 4.350 -0.020 0.000 0.193 286 E C 1.917 178.359 176.600 -0.263 0.000 0.985 286 E CA 0.916 56.998 56.400 -0.531 0.000 0.814 286 E CB 0.015 29.382 29.700 -0.555 0.000 0.752 286 E HN 0.465 nan 8.360 nan 0.000 0.466 287 K N -0.359 119.941 120.400 -0.166 0.000 2.400 287 K HA 0.093 4.401 4.320 -0.020 0.000 0.194 287 K C 1.830 178.411 176.600 -0.030 0.000 1.033 287 K CA 0.439 56.678 56.287 -0.079 0.000 1.021 287 K CB 0.263 32.727 32.500 -0.060 0.000 0.808 287 K HN 0.096 nan 8.250 nan 0.000 0.505 288 M N 0.086 119.656 119.600 -0.051 0.000 2.412 288 M HA 0.053 4.520 4.480 -0.020 0.000 0.263 288 M C 0.607 176.924 176.300 0.029 0.000 1.122 288 M CA 0.860 56.156 55.300 -0.006 0.000 1.179 288 M CB 0.295 32.864 32.600 -0.052 0.000 1.335 288 M HN -0.027 nan 8.290 nan 0.000 0.465 289 L N 1.968 123.176 121.223 -0.025 0.000 2.536 289 L HA 0.230 4.557 4.340 -0.020 0.000 0.242 289 L C -0.840 176.164 176.870 0.224 0.000 1.280 289 L CA -0.606 54.211 54.840 -0.037 0.000 1.221 289 L CB -0.433 41.629 42.059 0.005 0.000 1.449 289 L HN -0.049 nan 8.230 nan 0.000 0.405 290 V N 1.279 121.375 119.914 0.303 0.000 2.427 290 V HA 0.093 4.201 4.120 -0.020 0.000 0.286 290 V C 1.000 177.329 176.094 0.391 0.000 1.034 290 V CA -0.529 61.937 62.300 0.276 0.000 0.893 290 V CB 2.328 34.246 31.823 0.158 0.000 0.982 290 V HN 0.423 nan 8.190 nan 0.000 0.452 291 L N 3.001 124.417 121.223 0.321 0.000 1.989 291 L HA -0.020 4.307 4.340 -0.020 0.000 0.211 291 L C 1.254 178.227 176.870 0.172 0.000 1.071 291 L CA 1.770 56.752 54.840 0.235 0.000 0.749 291 L CB -0.336 41.849 42.059 0.210 0.000 0.890 291 L HN 0.805 nan 8.230 nan 0.000 0.431 292 D N -1.180 119.312 120.400 0.153 0.000 2.346 292 D HA -0.002 4.626 4.640 -0.020 0.000 0.260 292 D C 1.456 177.825 176.300 0.115 0.000 1.252 292 D CA 0.776 54.848 54.000 0.120 0.000 0.895 292 D CB 1.146 41.997 40.800 0.086 0.000 1.097 292 D HN 0.390 nan 8.370 nan 0.000 0.489 293 S N 2.842 118.601 115.700 0.100 0.000 2.399 293 S HA -0.201 4.257 4.470 -0.020 0.000 0.231 293 S C 1.263 175.908 174.600 0.075 0.000 1.022 293 S CA 0.764 59.018 58.200 0.089 0.000 0.983 293 S CB 0.001 63.234 63.200 0.056 0.000 0.803 293 S HN 0.454 nan 8.310 nan 0.000 0.480 294 D N 1.962 122.398 120.400 0.059 0.000 2.178 294 D HA -0.022 4.606 4.640 -0.020 0.000 0.201 294 D C 1.637 177.970 176.300 0.056 0.000 0.980 294 D CA 1.086 55.115 54.000 0.048 0.000 0.842 294 D CB -0.155 40.668 40.800 0.038 0.000 0.948 294 D HN 0.585 nan 8.370 nan 0.000 0.472 295 K N 0.057 120.497 120.400 0.067 0.000 2.374 295 K HA 0.147 4.455 4.320 -0.020 0.000 0.196 295 K C 0.526 177.170 176.600 0.073 0.000 1.023 295 K CA -0.218 56.108 56.287 0.064 0.000 1.103 295 K CB 0.795 33.331 32.500 0.060 0.000 0.848 295 K HN -0.008 nan 8.250 nan 0.000 0.528 296 R N 1.318 121.874 120.500 0.093 0.000 2.643 296 R HA 0.152 4.480 4.340 -0.020 0.000 0.270 296 R C 0.315 176.664 176.300 0.082 0.000 1.061 296 R CA -0.232 55.930 56.100 0.103 0.000 1.107 296 R CB 0.563 30.949 30.300 0.143 0.000 0.999 296 R HN 0.095 nan 8.270 nan 0.000 0.460 297 I N 1.933 122.545 120.570 0.071 0.000 2.752 297 I HA -0.081 4.077 4.170 -0.020 0.000 0.287 297 I C 0.748 176.915 176.117 0.084 0.000 1.188 297 I CA 0.546 61.887 61.300 0.068 0.000 1.427 297 I CB 0.750 38.781 38.000 0.050 0.000 1.365 297 I HN 0.722 nan 8.210 nan 0.000 0.585 298 T N 3.742 118.347 114.554 0.086 0.000 2.847 298 T HA 0.470 4.808 4.350 -0.020 0.000 0.279 298 T C 1.078 175.832 174.700 0.089 0.000 0.984 298 T CA -0.198 61.963 62.100 0.102 0.000 0.988 298 T CB 1.631 70.557 68.868 0.097 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 1.227 124.101 122.820 0.090 0.000 1.883 299 A HA 0.139 4.447 4.320 -0.020 0.000 0.217 299 A C 2.660 180.254 177.584 0.016 0.000 1.186 299 A CA 2.024 54.072 52.037 0.019 0.000 0.624 299 A CB -1.611 17.357 19.000 -0.054 0.000 0.822 299 A HN 1.287 nan 8.150 nan 0.000 0.444 300 A N -0.816 122.030 122.820 0.044 0.000 1.902 300 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 300 A C 2.130 179.755 177.584 0.068 0.000 1.181 300 A CA 1.792 53.863 52.037 0.057 0.000 0.623 300 A CB -0.608 18.434 19.000 0.070 0.000 0.818 300 A HN 0.662 nan 8.150 nan 0.000 0.443 301 Q N -0.747 119.098 119.800 0.075 0.000 2.084 301 Q HA -0.061 4.267 4.340 -0.020 0.000 0.202 301 Q C 2.378 178.445 176.000 0.111 0.000 0.978 301 Q CA 1.396 57.251 55.803 0.086 0.000 0.844 301 Q CB -0.379 28.410 28.738 0.085 0.000 0.898 301 Q HN 0.685 nan 8.270 nan 0.000 0.426 302 A N 0.674 123.566 122.820 0.120 0.000 1.969 302 A HA -0.124 4.184 4.320 -0.020 0.000 0.218 302 A C 2.016 179.776 177.584 0.294 0.000 1.169 302 A CA 0.879 53.036 52.037 0.200 0.000 0.635 302 A CB -0.562 18.536 19.000 0.163 0.000 0.810 302 A HN 0.291 nan 8.150 nan 0.000 0.445 303 L N -0.917 120.374 121.223 0.113 0.000 2.131 303 L HA -0.191 4.137 4.340 -0.020 0.000 0.210 303 L C 2.775 179.532 176.870 -0.187 0.000 1.092 303 L CA 1.063 55.931 54.840 0.047 0.000 0.759 303 L CB -0.372 41.709 42.059 0.037 0.000 0.903 303 L HN 0.431 nan 8.230 nan 0.000 0.435 304 A N -2.228 120.470 122.820 -0.204 0.000 2.238 304 A HA -0.077 4.231 4.320 -0.020 0.000 0.208 304 A C 0.971 178.553 177.584 -0.002 0.000 1.177 304 A CA -0.029 51.835 52.037 -0.288 0.000 0.804 304 A CB -0.719 18.240 19.000 -0.068 0.000 0.823 304 A HN 0.334 nan 8.150 nan 0.000 0.482 305 H N -0.060 119.056 119.070 0.077 0.000 2.732 305 H HA 0.303 4.847 4.556 -0.020 0.000 0.351 305 H C 1.411 176.791 175.328 0.087 0.000 1.090 305 H CA 0.410 56.518 56.048 0.100 0.000 1.431 305 H CB 1.199 31.044 29.762 0.138 0.000 1.447 305 H HN 0.169 nan 8.280 nan 0.000 0.582 306 A N 5.059 127.679 122.820 -0.334 0.000 2.076 306 A HA -0.254 4.054 4.320 -0.020 0.000 0.220 306 A C 1.920 179.500 177.584 -0.007 0.000 1.160 306 A CA 1.204 53.152 52.037 -0.149 0.000 0.653 306 A CB -0.823 18.050 19.000 -0.211 0.000 0.801 306 A HN 0.852 nan 8.150 nan 0.000 0.455 307 Y N -0.532 119.731 120.300 -0.063 0.000 2.333 307 Y HA -0.134 4.404 4.550 -0.020 0.000 0.290 307 Y C 0.722 176.446 175.900 -0.293 0.000 1.144 307 Y CA 1.114 59.090 58.100 -0.207 0.000 1.228 307 Y CB -0.251 37.992 38.460 -0.362 0.000 0.985 307 Y HN 0.300 nan 8.280 nan 0.000 0.542 308 F N -0.789 119.246 119.950 0.142 0.000 2.730 308 F HA 0.412 4.926 4.527 -0.021 0.000 0.295 308 F C 1.816 177.647 175.800 0.051 0.000 1.143 308 F CA 0.018 58.068 58.000 0.083 0.000 1.367 308 F CB -0.889 38.257 39.000 0.243 0.000 0.970 308 F HN 0.063 nan 8.300 nan 0.000 0.514 309 A N 0.679 123.561 122.820 0.104 0.000 1.908 309 A HA -0.259 4.049 4.320 -0.020 0.000 0.218 309 A C 2.246 179.813 177.584 -0.029 0.000 1.181 309 A CA 2.016 54.088 52.037 0.058 0.000 0.627 309 A CB -0.638 18.362 19.000 -0.000 0.000 0.818 309 A HN 0.587 nan 8.150 nan 0.000 0.445 310 Q N -2.860 116.842 119.800 -0.164 0.000 2.472 310 Q HA -0.000 4.328 4.340 -0.020 0.000 0.208 310 Q C 0.962 176.602 176.000 -0.601 0.000 0.958 310 Q CA 1.167 56.737 55.803 -0.388 0.000 0.932 310 Q CB -0.258 28.170 28.738 -0.515 0.000 1.007 310 Q HN 0.725 nan 8.270 nan 0.000 0.508 311 Y N -1.122 119.073 120.300 -0.176 0.000 2.526 311 Y HA 0.190 4.728 4.550 -0.020 0.000 0.265 311 Y C 0.353 175.979 175.900 -0.457 0.000 1.092 311 Y CA -0.715 57.138 58.100 -0.412 0.000 1.277 311 Y CB 0.154 38.193 38.460 -0.702 0.000 1.228 311 Y HN 0.228 nan 8.280 nan 0.000 0.507 312 H N 2.089 121.067 119.070 -0.154 0.000 3.046 312 H HA 0.150 4.694 4.556 -0.020 0.000 0.303 312 H C -0.860 174.519 175.328 0.086 0.000 1.002 312 H CA 0.176 56.266 56.048 0.071 0.000 1.460 312 H CB 0.175 30.048 29.762 0.185 0.000 1.493 312 H HN 0.062 nan 8.280 nan 0.000 0.559 313 D N 7.178 127.482 120.400 -0.161 0.000 2.358 313 D HA 0.142 4.770 4.640 -0.020 0.000 0.253 313 D C -2.084 174.096 176.300 -0.199 0.000 1.288 313 D CA -1.895 51.974 54.000 -0.218 0.000 0.950 313 D CB 1.689 42.472 40.800 -0.028 0.000 1.197 313 D HN 0.370 nan 8.370 nan 0.000 0.550 314 P HA -0.069 nan 4.420 nan 0.000 0.223 314 P C 0.436 177.740 177.300 0.007 0.000 1.144 314 P CA 0.743 63.796 63.100 -0.078 0.000 0.783 314 P CB 0.621 32.292 31.700 -0.047 0.000 0.771 315 D N -0.788 119.603 120.400 -0.015 0.000 2.339 315 D HA -0.019 4.609 4.640 -0.020 0.000 0.217 315 D C 0.387 176.704 176.300 0.027 0.000 1.050 315 D CA 0.727 54.734 54.000 0.012 0.000 0.856 315 D CB -0.022 40.779 40.800 0.001 0.000 0.922 315 D HN 0.164 nan 8.370 nan 0.000 0.518 316 D N 0.466 120.890 120.400 0.040 0.000 2.895 316 D HA 0.088 4.716 4.640 -0.020 0.000 0.350 316 D C -0.707 175.648 176.300 0.092 0.000 1.389 316 D CA -0.120 53.912 54.000 0.054 0.000 0.812 316 D CB 0.073 40.903 40.800 0.050 0.000 1.164 316 D HN -0.120 nan 8.370 nan 0.000 0.455 317 E N 1.407 121.674 120.200 0.111 0.000 3.374 317 E HA 0.228 4.566 4.350 -0.020 0.000 0.223 317 E C -2.410 174.290 176.600 0.168 0.000 1.210 317 E CA -1.506 54.983 56.400 0.148 0.000 0.987 317 E CB 1.496 31.298 29.700 0.169 0.000 1.322 317 E HN 0.223 nan 8.360 nan 0.000 0.404 318 P HA 0.077 nan 4.420 nan 0.000 0.276 318 P C 0.054 177.551 177.300 0.327 0.000 1.244 318 P CA -0.404 62.831 63.100 0.226 0.000 0.801 318 P CB 1.157 32.977 31.700 0.200 0.000 1.006 319 V N -1.431 118.616 119.914 0.222 0.000 3.109 319 V HA 0.861 4.968 4.120 -0.020 0.000 0.317 319 V C 0.138 176.239 176.094 0.012 0.000 1.074 319 V CA -1.055 61.310 62.300 0.108 0.000 1.033 319 V CB 0.607 32.452 31.823 0.036 0.000 1.111 319 V HN 0.757 nan 8.190 nan 0.000 0.458 320 A N 0.561 123.151 122.820 -0.383 0.000 2.256 320 A HA 0.616 4.924 4.320 -0.020 0.000 0.318 320 A C -0.149 177.360 177.584 -0.125 0.000 1.103 320 A CA -0.729 51.007 52.037 -0.502 0.000 0.860 320 A CB 0.301 18.701 19.000 -1.001 0.000 1.182 320 A HN 0.946 nan 8.150 nan 0.000 0.501 321 D N 0.910 121.284 120.400 -0.043 0.000 2.360 321 D HA 0.342 4.970 4.640 -0.020 0.000 0.242 321 D C -2.254 174.180 176.300 0.223 0.000 1.184 321 D CA -0.654 53.394 54.000 0.080 0.000 0.930 321 D CB 0.320 41.168 40.800 0.080 0.000 1.161 321 D HN 0.269 nan 8.370 nan 0.000 0.447 322 P HA 0.012 nan 4.420 nan 0.000 0.271 322 P C -0.868 176.517 177.300 0.142 0.000 1.216 322 P CA -0.140 63.037 63.100 0.128 0.000 0.776 322 P CB 0.190 31.934 31.700 0.074 0.000 0.881 323 Y N 2.604 122.792 120.300 -0.186 0.000 2.341 323 Y HA 0.213 4.750 4.550 -0.021 0.000 0.340 323 Y C 0.232 176.068 175.900 -0.106 0.000 0.997 323 Y CA -0.492 57.373 58.100 -0.391 0.000 1.149 323 Y CB 0.570 38.660 38.460 -0.617 0.000 1.171 323 Y HN 0.274 nan 8.280 nan 0.000 0.494 324 D N 6.212 126.346 120.400 -0.443 0.000 2.393 324 D HA 0.014 4.642 4.640 -0.020 0.000 0.232 324 D C 0.030 176.090 176.300 -0.400 0.000 1.192 324 D CA -0.036 53.794 54.000 -0.283 0.000 0.882 324 D CB 0.753 41.486 40.800 -0.112 0.000 1.038 324 D HN 0.884 nan 8.370 nan 0.000 0.499 325 Q N 1.411 121.052 119.800 -0.265 0.000 2.204 325 Q HA 0.049 4.377 4.340 -0.020 0.000 0.209 325 Q C 1.105 176.989 176.000 -0.195 0.000 0.861 325 Q CA -0.283 55.394 55.803 -0.211 0.000 0.971 325 Q CB 0.183 28.879 28.738 -0.070 0.000 1.095 325 Q HN 0.271 nan 8.270 nan 0.000 0.486 326 S N 0.841 116.524 115.700 -0.027 0.000 2.462 326 S HA -0.228 4.230 4.470 -0.020 0.000 0.243 326 S C 1.568 176.212 174.600 0.073 0.000 1.003 326 S CA 0.970 59.176 58.200 0.010 0.000 0.970 326 S CB -0.916 62.310 63.200 0.043 0.000 0.762 326 S HN 0.681 nan 8.310 nan 0.000 0.510 327 F N 1.894 121.923 119.950 0.132 0.000 2.365 327 F HA 0.213 4.729 4.527 -0.019 0.000 0.300 327 F C 2.027 178.012 175.800 0.309 0.000 1.090 327 F CA 0.722 58.881 58.000 0.264 0.000 1.408 327 F CB -0.549 38.722 39.000 0.451 0.000 1.060 327 F HN 0.045 nan 8.300 nan 0.000 0.534 328 E N 1.201 121.046 120.200 -0.592 0.000 2.110 328 E HA -0.166 4.172 4.350 -0.020 0.000 0.193 328 E C 2.131 178.690 176.600 -0.069 0.000 0.988 328 E CA 1.575 57.731 56.400 -0.408 0.000 0.804 328 E CB -0.538 28.896 29.700 -0.444 0.000 0.745 328 E HN 0.607 nan 8.360 nan 0.000 0.458 329 S N -0.016 115.665 115.700 -0.031 0.000 2.634 329 S HA 0.156 4.614 4.470 -0.020 0.000 0.221 329 S C 0.761 175.406 174.600 0.075 0.000 0.952 329 S CA -0.322 57.889 58.200 0.018 0.000 0.930 329 S CB 0.175 63.370 63.200 -0.009 0.000 0.780 329 S HN -0.027 nan 8.310 nan 0.000 0.498 330 R N 1.591 122.187 120.500 0.160 0.000 2.346 330 R HA 0.329 4.657 4.340 -0.020 0.000 0.311 330 R C -1.340 175.103 176.300 0.237 0.000 0.983 330 R CA -0.423 55.774 56.100 0.162 0.000 0.880 330 R CB 0.638 31.037 30.300 0.165 0.000 1.100 330 R HN 0.290 nan 8.270 nan 0.000 0.453 331 D N 5.656 126.129 120.400 0.120 0.000 2.329 331 D HA 0.316 4.944 4.640 -0.020 0.000 0.232 331 D C -0.371 175.928 176.300 -0.002 0.000 1.088 331 D CA -0.109 53.974 54.000 0.138 0.000 0.835 331 D CB 1.563 42.417 40.800 0.091 0.000 1.078 331 D HN 0.294 nan 8.370 nan 0.000 0.495 332 L N 1.351 122.558 121.223 -0.028 0.000 2.359 332 L HA 0.482 4.810 4.340 -0.020 0.000 0.256 332 L C 0.045 176.826 176.870 -0.148 0.000 1.026 332 L CA -1.028 53.610 54.840 -0.338 0.000 0.828 332 L CB 1.847 43.264 42.059 -1.070 0.000 1.406 332 L HN 0.066 nan 8.230 nan 0.000 0.413 333 L N 0.961 122.081 121.223 -0.171 0.000 2.475 333 L HA 0.271 4.599 4.340 -0.020 0.000 0.253 333 L C 1.356 178.248 176.870 0.037 0.000 1.198 333 L CA -0.287 54.535 54.840 -0.031 0.000 0.814 333 L CB 0.613 42.642 42.059 -0.051 0.000 1.134 333 L HN 0.581 nan 8.230 nan 0.000 0.478 334 I N 0.282 120.931 120.570 0.131 0.000 2.151 334 I HA -0.297 3.861 4.170 -0.020 0.000 0.243 334 I C 1.726 177.891 176.117 0.080 0.000 1.080 334 I CA 1.407 62.823 61.300 0.193 0.000 1.339 334 I CB -0.243 37.839 38.000 0.137 0.000 1.039 334 I HN 0.725 nan 8.210 nan 0.000 0.409 335 D N 0.576 120.966 120.400 -0.016 0.000 2.218 335 D HA -0.160 4.467 4.640 -0.020 0.000 0.204 335 D C 2.096 178.324 176.300 -0.119 0.000 0.976 335 D CA 1.073 55.024 54.000 -0.083 0.000 0.853 335 D CB -0.140 40.614 40.800 -0.077 0.000 0.939 335 D HN 0.479 nan 8.370 nan 0.000 0.481 336 E N -0.796 119.308 120.200 -0.161 0.000 2.112 336 E HA -0.095 4.242 4.350 -0.020 0.000 0.190 336 E C 2.014 178.439 176.600 -0.292 0.000 0.979 336 E CA 0.412 56.650 56.400 -0.270 0.000 0.814 336 E CB -0.111 29.355 29.700 -0.389 0.000 0.762 336 E HN 0.415 nan 8.360 nan 0.000 0.460 337 W N 1.790 123.022 121.300 -0.113 0.000 2.381 337 W HA -0.090 4.558 4.660 -0.021 0.000 0.301 337 W C 2.465 178.924 176.519 -0.099 0.000 1.205 337 W CA 0.533 57.807 57.345 -0.118 0.000 1.285 337 W CB 0.079 29.551 29.460 0.020 0.000 1.133 337 W HN -0.023 nan 8.180 nan 0.000 0.521 338 K N 0.327 120.715 120.400 -0.021 0.000 2.026 338 K HA -0.222 4.086 4.320 -0.020 0.000 0.208 338 K C 2.340 178.881 176.600 -0.098 0.000 1.048 338 K CA 1.787 57.789 56.287 -0.474 0.000 0.929 338 K CB -0.522 31.515 32.500 -0.771 0.000 0.713 338 K HN 0.004 nan 8.250 nan 0.000 0.439 339 S N 0.689 116.347 115.700 -0.070 0.000 2.368 339 S HA -0.092 4.366 4.470 -0.020 0.000 0.225 339 S C 1.991 176.629 174.600 0.064 0.000 1.030 339 S CA 1.010 59.209 58.200 -0.003 0.000 0.999 339 S CB -0.275 62.889 63.200 -0.059 0.000 0.844 339 S HN 0.365 nan 8.310 nan 0.000 0.459 340 L N 0.766 121.988 121.223 -0.002 0.000 2.079 340 L HA -0.121 4.207 4.340 -0.020 0.000 0.210 340 L C 2.764 179.795 176.870 0.269 0.000 1.081 340 L CA 1.736 56.579 54.840 0.005 0.000 0.752 340 L CB -1.165 40.670 42.059 -0.374 0.000 0.896 340 L HN 0.394 nan 8.230 nan 0.000 0.433 341 T N -1.516 113.266 114.554 0.380 0.000 2.737 341 T HA -0.239 4.099 4.350 -0.020 0.000 0.265 341 T C 1.702 176.626 174.700 0.373 0.000 1.038 341 T CA 1.241 63.669 62.100 0.547 0.000 1.144 341 T CB -0.417 68.902 68.868 0.753 0.000 0.866 341 T HN 0.253 nan 8.240 nan 0.000 0.434 342 Y N 2.427 122.791 120.300 0.107 0.000 2.114 342 Y HA -0.223 4.315 4.550 -0.021 0.000 0.282 342 Y C 2.090 177.909 175.900 -0.135 0.000 1.165 342 Y CA 1.504 59.419 58.100 -0.309 0.000 1.148 342 Y CB -0.547 37.643 38.460 -0.450 0.000 0.972 342 Y HN 0.141 nan 8.280 nan 0.000 0.504 343 D N -0.028 120.388 120.400 0.028 0.000 2.116 343 D HA -0.185 4.443 4.640 -0.020 0.000 0.193 343 D C 2.061 178.355 176.300 -0.009 0.000 0.998 343 D CA 1.684 55.678 54.000 -0.010 0.000 0.836 343 D CB -0.210 40.630 40.800 0.067 0.000 0.951 343 D HN 0.436 nan 8.370 nan 0.000 0.449 344 E N 0.252 120.501 120.200 0.081 0.000 2.150 344 E HA -0.085 4.252 4.350 -0.020 0.000 0.193 344 E C 2.425 179.065 176.600 0.067 0.000 0.985 344 E CA 0.231 56.689 56.400 0.097 0.000 0.814 344 E CB -0.188 29.588 29.700 0.125 0.000 0.752 344 E HN 0.187 nan 8.360 nan 0.000 0.466 345 V N 2.438 122.349 119.914 -0.005 0.000 2.270 345 V HA -0.231 3.877 4.120 -0.020 0.000 0.245 345 V C 2.542 178.611 176.094 -0.041 0.000 1.043 345 V CA 1.869 64.150 62.300 -0.031 0.000 1.014 345 V CB -0.690 31.075 31.823 -0.097 0.000 0.645 345 V HN 0.330 nan 8.190 nan 0.000 0.447 346 I N 0.215 120.657 120.570 -0.214 0.000 2.546 346 I HA -0.083 4.075 4.170 -0.020 0.000 0.255 346 I C 2.262 178.357 176.117 -0.037 0.000 1.163 346 I CA 1.765 62.958 61.300 -0.177 0.000 1.457 346 I CB -0.602 37.176 38.000 -0.371 0.000 1.092 346 I HN 0.397 nan 8.210 nan 0.000 0.434 347 S N 0.469 116.168 115.700 -0.002 0.000 2.593 347 S HA 0.053 4.511 4.470 -0.020 0.000 0.217 347 S C 0.662 175.311 174.600 0.081 0.000 0.966 347 S CA -0.551 57.667 58.200 0.032 0.000 0.914 347 S CB -0.878 62.339 63.200 0.029 0.000 0.776 347 S HN 0.442 nan 8.310 nan 0.000 0.523 348 F N 2.848 122.796 119.950 -0.003 0.000 2.578 348 F HA 0.403 4.918 4.527 -0.021 0.000 0.381 348 F C -0.034 175.780 175.800 0.024 0.000 1.069 348 F CA -0.484 57.529 58.000 0.022 0.000 1.231 348 F CB 0.901 39.924 39.000 0.038 0.000 1.086 348 F HN 0.019 nan 8.300 nan 0.000 0.564 349 V N 9.316 128.751 119.914 -0.797 0.000 2.357 349 V HA 0.483 4.591 4.120 -0.020 0.000 0.284 349 V C -2.231 173.252 176.094 -1.018 0.000 1.018 349 V CA -2.325 59.583 62.300 -0.654 0.000 0.841 349 V CB 0.998 32.640 31.823 -0.302 0.000 0.991 349 V HN 0.732 nan 8.190 nan 0.000 0.437 350 P HA 0.225 nan 4.420 nan 0.000 0.267 350 P C -2.632 174.563 177.300 -0.174 0.000 1.201 350 P CA -0.488 62.451 63.100 -0.268 0.000 0.775 350 P CB -0.282 31.409 31.700 -0.014 0.000 0.854 351 P HA 0.178 nan 4.420 nan 0.000 0.272 351 P C -2.240 175.053 177.300 -0.012 0.000 1.223 351 P CA -1.202 61.891 63.100 -0.010 0.000 0.784 351 P CB -0.798 30.933 31.700 0.052 0.000 0.923 352 P HA 0.211 nan 4.420 nan 0.000 0.232 352 P C -1.654 175.649 177.300 0.005 0.000 1.814 352 P CA -0.245 62.849 63.100 -0.009 0.000 1.085 352 P CB 0.239 31.930 31.700 -0.014 0.000 1.901 353 L N 0.000 121.231 121.223 0.013 0.000 2.949 353 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 353 L CA 0.000 54.856 54.840 0.026 0.000 0.813 353 L CB 0.000 42.082 42.059 0.038 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502