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 2qlv_1_C DATA FIRST_RESID 7 DATA SEQUENCE SQEKVSIEQQ LAVESIRKFL NSKTSYDVLP VSYRLIVLDT SLLVKKSLNV DATA SEQUENCE LLQNSIVSAP LWDSKTSRFA GLLTTTDFIN VIQYYFSNPD KFELVDKLQL DATA SEQUENCE DGLKDIERAL GVDQLDTASI HPSRPLFEAC LKMLESRSGR IPLIDQXXXX DATA SEQUENCE XREIVVSVLT QYRILKFVAL NCRETHFLKI PIGDLNIITQ DNMKSCQMTT DATA SEQUENCE PVIDVIQMLT QGRVSSVPII DENGYLINVY EAYDVLGLIK GGIYNDLSLS DATA SEQUENCE VGEALMRRSD DFEGVYTCTK NDKLSTIMDN IRKARVHRFF VVDDVGRLVG DATA SEQUENCE VLTLSDILKY ILLGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.609 174.600 0.014 0.000 1.055 7 S CA 0.000 58.207 58.200 0.012 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 Q N 1.041 120.848 119.800 0.012 0.000 2.047 8 Q HA -0.220 4.122 4.340 0.003 0.000 0.211 8 Q C 1.309 177.320 176.000 0.019 0.000 1.005 8 Q CA 2.219 58.030 55.803 0.014 0.000 0.866 8 Q CB -0.225 28.519 28.738 0.011 0.000 0.938 8 Q HN 0.762 nan 8.270 nan 0.000 0.414 9 E N 0.454 120.664 120.200 0.017 0.000 2.204 9 E HA -0.177 4.175 4.350 0.003 0.000 0.195 9 E C 1.732 178.346 176.600 0.022 0.000 0.990 9 E CA 0.979 57.390 56.400 0.019 0.000 0.821 9 E CB -0.063 29.646 29.700 0.015 0.000 0.750 9 E HN 0.109 nan 8.360 nan 0.000 0.477 10 K N 0.517 120.931 120.400 0.023 0.000 2.167 10 K HA -0.011 4.311 4.320 0.003 0.000 0.203 10 K C 1.907 178.531 176.600 0.041 0.000 1.052 10 K CA 0.528 56.832 56.287 0.028 0.000 0.956 10 K CB -0.255 32.261 32.500 0.027 0.000 0.735 10 K HN -0.069 nan 8.250 nan 0.000 0.451 11 V N 0.421 120.359 119.914 0.040 0.000 2.453 11 V HA -0.161 3.961 4.120 0.003 0.000 0.247 11 V C 1.993 178.120 176.094 0.055 0.000 1.048 11 V CA 1.853 64.184 62.300 0.051 0.000 1.049 11 V CB -0.268 31.576 31.823 0.035 0.000 0.672 11 V HN 0.324 nan 8.190 nan 0.000 0.457 12 S N -0.071 115.655 115.700 0.044 0.000 2.368 12 S HA -0.091 4.381 4.470 0.003 0.000 0.225 12 S C 1.859 176.488 174.600 0.048 0.000 1.030 12 S CA 1.535 59.764 58.200 0.048 0.000 0.999 12 S CB -0.250 62.972 63.200 0.038 0.000 0.844 12 S HN 0.501 nan 8.310 nan 0.000 0.459 13 I N 1.485 122.078 120.570 0.037 0.000 2.394 13 I HA -0.129 4.043 4.170 0.003 0.000 0.251 13 I C 2.353 178.487 176.117 0.028 0.000 1.136 13 I CA 1.051 62.367 61.300 0.026 0.000 1.425 13 I CB -0.311 37.699 38.000 0.016 0.000 1.079 13 I HN 0.324 nan 8.210 nan 0.000 0.425 14 E N 0.305 120.534 120.200 0.049 0.000 2.152 14 E HA -0.268 4.084 4.350 0.003 0.000 0.192 14 E C 2.009 178.663 176.600 0.090 0.000 0.983 14 E CA 0.926 57.365 56.400 0.066 0.000 0.818 14 E CB -0.051 29.730 29.700 0.134 0.000 0.758 14 E HN 0.540 nan 8.360 nan 0.000 0.467 15 Q N 0.986 120.845 119.800 0.099 0.000 2.096 15 Q HA -0.183 4.159 4.340 0.003 0.000 0.197 15 Q C 2.151 178.213 176.000 0.102 0.000 0.964 15 Q CA 1.212 57.087 55.803 0.120 0.000 0.838 15 Q CB 0.101 28.913 28.738 0.122 0.000 0.906 15 Q HN -0.009 nan 8.270 nan 0.000 0.444 16 Q N -0.001 119.842 119.800 0.071 0.000 2.224 16 Q HA -0.044 4.298 4.340 0.003 0.000 0.203 16 Q C 1.713 177.725 176.000 0.020 0.000 0.970 16 Q CA 1.228 57.058 55.803 0.045 0.000 0.865 16 Q CB -0.053 28.702 28.738 0.029 0.000 0.922 16 Q HN 0.511 nan 8.270 nan 0.000 0.445 17 L N -0.802 120.425 121.223 0.007 0.000 2.023 17 L HA -0.063 4.279 4.340 0.003 0.000 0.205 17 L C 2.301 179.154 176.870 -0.028 0.000 1.073 17 L CA 0.976 55.800 54.840 -0.026 0.000 0.745 17 L CB -0.766 41.258 42.059 -0.059 0.000 0.900 17 L HN 0.291 nan 8.230 nan 0.000 0.435 18 A N -0.468 122.344 122.820 -0.013 0.000 1.948 18 A HA -0.185 4.136 4.320 0.003 0.000 0.220 18 A C 2.338 179.948 177.584 0.043 0.000 1.177 18 A CA 1.921 53.962 52.037 0.007 0.000 0.636 18 A CB -0.846 18.211 19.000 0.095 0.000 0.815 18 A HN 0.221 nan 8.150 nan 0.000 0.449 19 V N 0.052 120.003 119.914 0.062 0.000 2.307 19 V HA -0.241 3.881 4.120 0.003 0.000 0.245 19 V C 2.406 178.526 176.094 0.042 0.000 1.045 19 V CA 2.269 64.607 62.300 0.064 0.000 1.024 19 V CB -0.714 31.136 31.823 0.045 0.000 0.651 19 V HN 0.685 nan 8.190 nan 0.000 0.449 20 E N -0.353 119.858 120.200 0.018 0.000 2.118 20 E HA -0.226 4.126 4.350 0.003 0.000 0.195 20 E C 2.357 178.970 176.600 0.022 0.000 0.992 20 E CA 1.471 57.879 56.400 0.012 0.000 0.804 20 E CB -0.267 29.428 29.700 -0.009 0.000 0.741 20 E HN 0.519 nan 8.360 nan 0.000 0.458 21 S N 0.781 116.487 115.700 0.009 0.000 2.356 21 S HA -0.142 4.330 4.470 0.003 0.000 0.223 21 S C 2.011 176.644 174.600 0.055 0.000 1.032 21 S CA 0.872 59.072 58.200 -0.002 0.000 1.005 21 S CB -0.175 62.994 63.200 -0.052 0.000 0.867 21 S HN 0.187 nan 8.310 nan 0.000 0.449 22 I N 1.106 121.727 120.570 0.085 0.000 2.286 22 I HA -0.181 3.991 4.170 0.003 0.000 0.248 22 I C 2.783 179.050 176.117 0.250 0.000 1.115 22 I CA 1.163 62.570 61.300 0.178 0.000 1.392 22 I CB -0.313 37.780 38.000 0.155 0.000 1.065 22 I HN 0.274 nan 8.210 nan 0.000 0.418 23 R N 0.710 121.323 120.500 0.188 0.000 2.092 23 R HA -0.195 4.147 4.340 0.003 0.000 0.231 23 R C 2.278 178.671 176.300 0.155 0.000 1.119 23 R CA 1.239 57.471 56.100 0.220 0.000 0.970 23 R CB -0.318 30.070 30.300 0.146 0.000 0.864 23 R HN 0.175 nan 8.270 nan 0.000 0.440 24 K N 0.693 121.162 120.400 0.115 0.000 2.209 24 K HA -0.111 4.211 4.320 0.003 0.000 0.204 24 K C 1.653 178.374 176.600 0.202 0.000 1.048 24 K CA 1.134 57.476 56.287 0.092 0.000 0.940 24 K CB -0.253 32.281 32.500 0.056 0.000 0.729 24 K HN 0.140 nan 8.250 nan 0.000 0.451 25 F N 0.428 120.413 119.950 0.059 0.000 2.098 25 F HA -0.091 4.438 4.527 0.003 0.000 0.294 25 F C 1.452 177.325 175.800 0.122 0.000 1.107 25 F CA 0.841 58.893 58.000 0.087 0.000 1.234 25 F CB 0.083 39.143 39.000 0.100 0.000 1.002 25 F HN -0.074 nan 8.300 nan 0.000 0.472 26 L N 0.043 121.400 121.223 0.223 0.000 2.362 26 L HA -0.204 4.138 4.340 0.003 0.000 0.219 26 L C 1.424 178.383 176.870 0.148 0.000 1.134 26 L CA 1.183 56.094 54.840 0.118 0.000 0.807 26 L CB -0.745 41.463 42.059 0.248 0.000 0.927 26 L HN 0.284 nan 8.230 nan 0.000 0.447 27 N N -1.070 117.699 118.700 0.115 0.000 2.392 27 N HA -0.075 4.667 4.740 0.003 0.000 0.177 27 N C 1.830 177.350 175.510 0.017 0.000 1.066 27 N CA 0.697 53.760 53.050 0.022 0.000 0.895 27 N CB 0.347 38.762 38.487 -0.120 0.000 0.988 27 N HN 0.258 nan 8.380 nan 0.000 0.457 28 S N -0.656 115.068 115.700 0.040 0.000 2.492 28 S HA 0.198 4.669 4.470 0.003 0.000 0.218 28 S C 0.489 175.094 174.600 0.009 0.000 1.016 28 S CA 0.073 58.298 58.200 0.041 0.000 0.916 28 S CB 0.383 63.643 63.200 0.099 0.000 0.791 28 S HN -0.065 nan 8.310 nan 0.000 0.513 29 K N 2.725 123.091 120.400 -0.057 0.000 2.156 29 K HA 0.493 4.814 4.320 0.003 0.000 0.250 29 K C -0.043 176.504 176.600 -0.087 0.000 0.955 29 K CA -0.254 55.971 56.287 -0.102 0.000 0.855 29 K CB 1.532 33.882 32.500 -0.251 0.000 1.101 29 K HN 0.430 nan 8.250 nan 0.000 0.434 30 T N -2.482 112.037 114.554 -0.058 0.000 2.944 30 T HA 0.236 4.588 4.350 0.003 0.000 0.284 30 T C 1.181 175.827 174.700 -0.090 0.000 1.010 30 T CA -0.639 61.446 62.100 -0.026 0.000 1.025 30 T CB 1.191 70.098 68.868 0.065 0.000 1.079 30 T HN 0.308 nan 8.240 nan 0.000 0.516 31 S N -0.011 115.643 115.700 -0.076 0.000 2.370 31 S HA -0.125 4.347 4.470 0.003 0.000 0.226 31 S C 1.470 176.000 174.600 -0.117 0.000 1.033 31 S CA 1.312 59.431 58.200 -0.136 0.000 1.011 31 S CB -0.993 62.145 63.200 -0.103 0.000 0.852 31 S HN 0.759 nan 8.310 nan 0.000 0.457 32 Y N 2.843 123.061 120.300 -0.136 0.000 2.114 32 Y HA -0.264 4.287 4.550 0.003 0.000 0.282 32 Y C 1.923 177.757 175.900 -0.111 0.000 1.165 32 Y CA 1.952 59.986 58.100 -0.109 0.000 1.148 32 Y CB -0.404 38.016 38.460 -0.066 0.000 0.972 32 Y HN 0.171 nan 8.280 nan 0.000 0.504 33 D N -0.447 119.845 120.400 -0.180 0.000 2.190 33 D HA -0.173 4.469 4.640 0.003 0.000 0.200 33 D C 2.050 178.166 176.300 -0.306 0.000 0.992 33 D CA 1.535 55.384 54.000 -0.251 0.000 0.854 33 D CB -0.173 40.564 40.800 -0.104 0.000 0.936 33 D HN 0.340 nan 8.370 nan 0.000 0.462 34 V N 0.797 120.496 119.914 -0.359 0.000 3.541 34 V HA 0.007 4.129 4.120 0.003 0.000 0.267 34 V C 1.167 177.044 176.094 -0.362 0.000 1.213 34 V CA 0.185 62.220 62.300 -0.442 0.000 1.149 34 V CB -0.152 31.255 31.823 -0.693 0.000 0.822 34 V HN 0.068 nan 8.190 nan 0.000 0.462 35 L N 0.768 121.770 121.223 -0.368 0.000 2.453 35 L HA 0.310 4.651 4.340 0.003 0.000 0.261 35 L C -1.898 174.802 176.870 -0.282 0.000 1.179 35 L CA -1.599 53.002 54.840 -0.399 0.000 0.813 35 L CB -0.299 41.486 42.059 -0.455 0.000 1.110 35 L HN 0.047 nan 8.230 nan 0.000 0.466 36 P HA 0.053 nan 4.420 nan 0.000 0.274 36 P C 0.582 177.918 177.300 0.060 0.000 1.246 36 P CA -0.520 62.554 63.100 -0.043 0.000 0.795 36 P CB 0.710 32.426 31.700 0.027 0.000 1.006 37 V N -0.545 119.401 119.914 0.053 0.000 3.305 37 V HA -0.019 4.103 4.120 0.003 0.000 0.269 37 V C 0.866 177.018 176.094 0.097 0.000 1.157 37 V CA 1.652 63.986 62.300 0.056 0.000 1.157 37 V CB -0.621 31.219 31.823 0.028 0.000 0.772 37 V HN 0.721 nan 8.190 nan 0.000 0.498 38 S N -0.144 115.649 115.700 0.155 0.000 2.550 38 S HA 0.525 4.996 4.470 0.003 0.000 0.274 38 S C -0.985 173.719 174.600 0.172 0.000 1.110 38 S CA -0.817 57.438 58.200 0.092 0.000 1.013 38 S CB 0.707 63.925 63.200 0.030 0.000 1.152 38 S HN 0.429 nan 8.310 nan 0.000 0.450 39 Y N 1.916 122.210 120.300 -0.010 0.000 2.889 39 Y HA 0.859 5.411 4.550 0.004 0.000 0.317 39 Y C -0.618 175.280 175.900 -0.003 0.000 1.414 39 Y CA -1.472 56.625 58.100 -0.006 0.000 1.091 39 Y CB 0.695 39.148 38.460 -0.012 0.000 1.358 39 Y HN 0.773 nan 8.280 nan 0.000 0.487 40 R N 1.151 121.739 120.500 0.147 0.000 2.686 40 R HA 0.761 5.103 4.340 0.003 0.000 0.283 40 R C -2.462 173.908 176.300 0.117 0.000 0.978 40 R CA -0.926 55.188 56.100 0.024 0.000 0.897 40 R CB 2.299 32.616 30.300 0.029 0.000 1.192 40 R HN 0.796 nan 8.270 nan 0.000 0.457 41 L N 3.473 124.722 121.223 0.043 0.000 2.356 41 L HA 0.543 4.885 4.340 0.003 0.000 0.277 41 L C -1.314 175.585 176.870 0.049 0.000 0.996 41 L CA -0.792 54.095 54.840 0.079 0.000 0.822 41 L CB 1.804 43.907 42.059 0.073 0.000 1.256 41 L HN 0.747 nan 8.230 nan 0.000 0.413 42 I N 5.924 126.536 120.570 0.069 0.000 2.328 42 I HA 0.426 4.597 4.170 0.003 0.000 0.287 42 I C -0.669 175.496 176.117 0.080 0.000 1.012 42 I CA -0.625 60.714 61.300 0.064 0.000 1.195 42 I CB 1.504 39.546 38.000 0.069 0.000 1.350 42 I HN 0.280 nan 8.210 nan 0.000 0.464 43 V N 7.360 127.317 119.914 0.071 0.000 2.667 43 V HA 0.494 4.615 4.120 0.003 0.000 0.308 43 V C -0.045 176.114 176.094 0.109 0.000 1.048 43 V CA -0.699 61.662 62.300 0.101 0.000 0.928 43 V CB 2.156 34.031 31.823 0.088 0.000 1.004 43 V HN 0.458 nan 8.190 nan 0.000 0.444 44 L N 2.817 124.115 121.223 0.124 0.000 2.333 44 L HA 0.506 4.848 4.340 0.003 0.000 0.280 44 L C -0.073 176.873 176.870 0.127 0.000 1.004 44 L CA -0.555 54.351 54.840 0.109 0.000 0.820 44 L CB 1.675 43.783 42.059 0.082 0.000 1.247 44 L HN 0.586 nan 8.230 nan 0.000 0.416 45 D N 1.750 122.227 120.400 0.129 0.000 2.417 45 D HA -0.015 4.627 4.640 0.003 0.000 0.250 45 D C 0.994 177.307 176.300 0.022 0.000 1.166 45 D CA 0.125 54.194 54.000 0.116 0.000 0.881 45 D CB 1.588 42.454 40.800 0.109 0.000 1.164 45 D HN 0.590 nan 8.370 nan 0.000 0.467 46 T N 1.985 116.518 114.554 -0.036 0.000 2.760 46 T HA -0.228 4.124 4.350 0.003 0.000 0.269 46 T C 1.880 176.535 174.700 -0.074 0.000 1.047 46 T CA 1.877 63.928 62.100 -0.083 0.000 1.139 46 T CB -0.126 68.655 68.868 -0.145 0.000 0.855 46 T HN 0.565 nan 8.240 nan 0.000 0.471 47 S N 0.659 116.322 115.700 -0.062 0.000 2.453 47 S HA 0.068 4.540 4.470 0.003 0.000 0.231 47 S C 0.839 175.419 174.600 -0.033 0.000 1.005 47 S CA -0.221 57.947 58.200 -0.053 0.000 0.949 47 S CB -0.599 62.574 63.200 -0.046 0.000 0.774 47 S HN 0.324 nan 8.310 nan 0.000 0.510 48 L N 2.014 123.228 121.223 -0.015 0.000 2.506 48 L HA 0.279 4.621 4.340 0.003 0.000 0.281 48 L C -0.065 176.798 176.870 -0.011 0.000 1.228 48 L CA -0.210 54.630 54.840 0.000 0.000 0.850 48 L CB -0.041 42.032 42.059 0.023 0.000 1.110 48 L HN 0.297 nan 8.230 nan 0.000 0.496 49 L N 5.099 126.321 121.223 -0.002 0.000 2.361 49 L HA 0.090 4.432 4.340 0.003 0.000 0.278 49 L C 1.170 178.050 176.870 0.018 0.000 1.113 49 L CA 0.603 55.438 54.840 -0.008 0.000 0.849 49 L CB 0.986 43.042 42.059 -0.004 0.000 1.155 49 L HN 0.658 nan 8.230 nan 0.000 0.452 50 V N 4.540 124.453 119.914 -0.002 0.000 2.252 50 V HA -0.394 3.728 4.120 0.003 0.000 0.255 50 V C 2.276 178.475 176.094 0.175 0.000 1.071 50 V CA 2.611 64.932 62.300 0.034 0.000 1.050 50 V CB -0.848 30.957 31.823 -0.031 0.000 0.654 50 V HN 1.008 nan 8.190 nan 0.000 0.448 51 K N -0.245 120.231 120.400 0.127 0.000 2.283 51 K HA -0.190 4.132 4.320 0.003 0.000 0.202 51 K C 1.995 178.661 176.600 0.110 0.000 1.048 51 K CA 1.489 57.862 56.287 0.143 0.000 0.948 51 K CB -0.177 32.376 32.500 0.088 0.000 0.742 51 K HN 0.238 nan 8.250 nan 0.000 0.458 52 K N 1.321 121.773 120.400 0.087 0.000 2.243 52 K HA 0.006 4.328 4.320 0.003 0.000 0.201 52 K C 2.096 178.748 176.600 0.087 0.000 1.051 52 K CA 1.263 57.591 56.287 0.068 0.000 0.970 52 K CB 0.081 32.609 32.500 0.046 0.000 0.755 52 K HN 0.367 nan 8.250 nan 0.000 0.465 53 S N -0.039 115.739 115.700 0.129 0.000 2.461 53 S HA -0.063 4.409 4.470 0.003 0.000 0.228 53 S C 1.777 176.503 174.600 0.211 0.000 1.005 53 S CA 0.484 58.781 58.200 0.163 0.000 0.942 53 S CB -0.231 63.072 63.200 0.172 0.000 0.776 53 S HN 0.190 nan 8.310 nan 0.000 0.514 54 L N 2.503 123.845 121.223 0.198 0.000 2.156 54 L HA 0.103 4.445 4.340 0.003 0.000 0.208 54 L C 2.015 178.869 176.870 -0.028 0.000 1.095 54 L CA 1.492 56.325 54.840 -0.011 0.000 0.770 54 L CB -1.060 40.917 42.059 -0.136 0.000 0.914 54 L HN 0.224 nan 8.230 nan 0.000 0.439 55 N N -0.447 118.265 118.700 0.020 0.000 2.062 55 N HA -0.142 4.600 4.740 0.003 0.000 0.191 55 N C 1.862 177.387 175.510 0.026 0.000 1.042 55 N CA 1.870 54.928 53.050 0.014 0.000 0.845 55 N CB -0.405 38.098 38.487 0.027 0.000 1.024 55 N HN 0.251 nan 8.380 nan 0.000 0.424 56 V N 2.440 122.383 119.914 0.049 0.000 2.392 56 V HA -0.207 3.915 4.120 0.003 0.000 0.249 56 V C 2.474 178.603 176.094 0.058 0.000 1.059 56 V CA 1.228 63.561 62.300 0.055 0.000 1.051 56 V CB -0.561 31.303 31.823 0.067 0.000 0.658 56 V HN 0.236 nan 8.190 nan 0.000 0.455 57 L N -0.806 120.456 121.223 0.067 0.000 1.961 57 L HA -0.174 4.168 4.340 0.003 0.000 0.210 57 L C 2.470 179.371 176.870 0.052 0.000 1.072 57 L CA 1.748 56.631 54.840 0.072 0.000 0.749 57 L CB -0.699 41.410 42.059 0.084 0.000 0.889 57 L HN 0.270 nan 8.230 nan 0.000 0.432 58 L N -0.555 120.680 121.223 0.019 0.000 2.013 58 L HA -0.280 4.062 4.340 0.003 0.000 0.212 58 L C 2.799 179.687 176.870 0.029 0.000 1.073 58 L CA 1.391 56.242 54.840 0.019 0.000 0.753 58 L CB -0.806 41.236 42.059 -0.028 0.000 0.890 58 L HN 0.453 nan 8.230 nan 0.000 0.432 59 Q N 1.028 120.843 119.800 0.024 0.000 2.112 59 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 59 Q C 1.123 177.143 176.000 0.033 0.000 0.987 59 Q CA 2.267 58.087 55.803 0.027 0.000 0.858 59 Q CB -0.101 28.653 28.738 0.027 0.000 0.905 59 Q HN 0.580 nan 8.270 nan 0.000 0.420 60 N N -0.310 118.415 118.700 0.040 0.000 2.235 60 N HA 0.045 4.787 4.740 0.003 0.000 0.209 60 N C -0.507 175.030 175.510 0.044 0.000 1.122 60 N CA 0.410 53.486 53.050 0.042 0.000 0.845 60 N CB 0.796 39.311 38.487 0.047 0.000 1.004 60 N HN 0.042 nan 8.380 nan 0.000 0.499 61 S N 0.511 116.240 115.700 0.047 0.000 3.608 61 S HA -0.172 4.300 4.470 0.003 0.000 0.382 61 S C -0.144 174.481 174.600 0.042 0.000 0.945 61 S CA 0.367 58.597 58.200 0.049 0.000 1.256 61 S CB -1.735 61.486 63.200 0.036 0.000 0.913 61 S HN 0.493 nan 8.310 nan 0.000 0.518 62 I N -1.621 118.985 120.570 0.059 0.000 2.934 62 I HA 0.775 4.947 4.170 0.003 0.000 0.306 62 I C 0.755 176.924 176.117 0.086 0.000 1.110 62 I CA -1.018 60.317 61.300 0.058 0.000 1.019 62 I CB 2.288 40.330 38.000 0.069 0.000 1.227 62 I HN -0.000 nan 8.210 nan 0.000 0.434 63 V N 0.039 120.001 119.914 0.080 0.000 3.477 63 V HA 0.378 4.500 4.120 0.003 0.000 0.297 63 V C 0.488 176.671 176.094 0.148 0.000 1.433 63 V CA 0.627 63.002 62.300 0.124 0.000 1.052 63 V CB -0.963 30.898 31.823 0.062 0.000 0.895 63 V HN 0.947 nan 8.190 nan 0.000 0.438 64 S N -0.731 115.047 115.700 0.130 0.000 2.615 64 S HA 0.932 5.404 4.470 0.003 0.000 0.269 64 S C -0.880 173.796 174.600 0.127 0.000 1.161 64 S CA -0.061 58.222 58.200 0.138 0.000 0.817 64 S CB 2.065 65.338 63.200 0.122 0.000 1.131 64 S HN 1.827 nan 8.310 nan 0.000 0.467 65 A N 1.332 124.229 122.820 0.128 0.000 2.565 65 A HA 0.803 5.125 4.320 0.003 0.000 0.298 65 A C -3.358 174.306 177.584 0.135 0.000 1.062 65 A CA -1.239 50.874 52.037 0.126 0.000 0.723 65 A CB 1.320 20.391 19.000 0.117 0.000 1.282 65 A HN 0.642 nan 8.150 nan 0.000 0.400 66 P HA 0.454 nan 4.420 nan 0.000 0.275 66 P C -0.803 176.581 177.300 0.139 0.000 1.228 66 P CA 0.006 63.252 63.100 0.243 0.000 0.786 66 P CB 0.745 32.711 31.700 0.444 0.000 0.927 67 L N 2.441 123.657 121.223 -0.011 0.000 2.309 67 L HA 0.486 4.828 4.340 0.003 0.000 0.282 67 L C -0.207 176.686 176.870 0.038 0.000 1.036 67 L CA -0.611 54.216 54.840 -0.023 0.000 0.806 67 L CB 1.232 43.213 42.059 -0.131 0.000 1.220 67 L HN 0.453 nan 8.230 nan 0.000 0.429 68 W N 3.866 125.128 121.300 -0.064 0.000 2.475 68 W HA 0.283 4.943 4.660 -0.001 0.000 0.320 68 W C -0.450 176.044 176.519 -0.041 0.000 1.022 68 W CA -0.785 56.541 57.345 -0.030 0.000 1.240 68 W CB 1.289 30.765 29.460 0.027 0.000 1.328 68 W HN 0.351 nan 8.180 nan 0.000 0.439 69 D N 3.195 123.236 120.400 -0.598 0.000 2.374 69 D HA 0.033 4.675 4.640 0.003 0.000 0.240 69 D C 1.438 177.124 176.300 -1.023 0.000 1.229 69 D CA 0.424 54.062 54.000 -0.603 0.000 0.895 69 D CB 1.087 41.664 40.800 -0.371 0.000 1.046 69 D HN 0.430 nan 8.370 nan 0.000 0.498 70 S N 3.750 118.889 115.700 -0.934 0.000 2.399 70 S HA -0.175 4.296 4.470 0.003 0.000 0.231 70 S C 1.581 175.882 174.600 -0.498 0.000 1.022 70 S CA 0.689 58.323 58.200 -0.945 0.000 0.983 70 S CB -0.072 62.849 63.200 -0.466 0.000 0.803 70 S HN 0.463 nan 8.310 nan 0.000 0.480 71 K N 1.106 121.299 120.400 -0.346 0.000 2.147 71 K HA -0.051 4.271 4.320 0.003 0.000 0.205 71 K C 1.966 178.455 176.600 -0.185 0.000 1.049 71 K CA 1.646 57.808 56.287 -0.208 0.000 0.936 71 K CB -0.354 32.050 32.500 -0.161 0.000 0.722 71 K HN 0.757 nan 8.250 nan 0.000 0.446 72 T N -3.134 111.276 114.554 -0.240 0.000 3.040 72 T HA 0.067 4.419 4.350 0.003 0.000 0.266 72 T C 0.472 175.097 174.700 -0.126 0.000 1.005 72 T CA 0.048 62.057 62.100 -0.152 0.000 0.906 72 T CB 0.433 69.226 68.868 -0.125 0.000 1.082 72 T HN 0.039 nan 8.240 nan 0.000 0.531 73 S N 1.662 117.211 115.700 -0.252 0.000 3.524 73 S HA -0.162 4.310 4.470 0.003 0.000 0.377 73 S C -0.182 174.577 174.600 0.266 0.000 0.949 73 S CA 0.263 58.482 58.200 0.031 0.000 1.264 73 S CB -1.046 62.294 63.200 0.233 0.000 0.918 73 S HN 0.689 nan 8.310 nan 0.000 0.517 74 R N 0.322 120.860 120.500 0.064 0.000 2.739 74 R HA 0.372 4.714 4.340 0.003 0.000 0.271 74 R C -0.594 175.915 176.300 0.349 0.000 1.010 74 R CA -0.788 55.471 56.100 0.265 0.000 0.897 74 R CB 0.453 30.819 30.300 0.111 0.000 1.236 74 R HN 0.343 nan 8.270 nan 0.000 0.466 75 F N 1.414 121.532 119.950 0.280 0.000 2.543 75 F HA 0.265 4.794 4.527 0.002 0.000 0.375 75 F C 0.621 176.487 175.800 0.111 0.000 1.075 75 F CA 0.129 58.271 58.000 0.236 0.000 1.225 75 F CB 0.824 39.915 39.000 0.152 0.000 1.099 75 F HN 0.646 nan 8.300 nan 0.000 0.561 76 A N 4.807 127.300 122.820 -0.544 0.000 2.387 76 A HA 0.627 4.949 4.320 0.003 0.000 0.234 76 A C 0.942 178.125 177.584 -0.670 0.000 1.253 76 A CA 0.417 52.167 52.037 -0.478 0.000 0.894 76 A CB -1.115 17.713 19.000 -0.288 0.000 0.963 76 A HN 1.732 nan 8.150 nan 0.000 0.508 77 G N -1.168 106.743 108.800 -1.482 0.000 2.409 77 G HA2 0.025 3.987 3.960 0.003 0.000 0.421 77 G HA3 0.025 3.987 3.960 0.003 0.000 0.421 77 G C -0.951 173.687 174.900 -0.436 0.000 1.259 77 G CA -0.619 43.992 45.100 -0.815 0.000 1.011 77 G HN 0.499 nan 8.290 nan 0.000 0.497 78 L N 0.335 121.532 121.223 -0.044 0.000 2.305 78 L HA 0.604 4.946 4.340 0.003 0.000 0.284 78 L C -0.038 176.842 176.870 0.016 0.000 1.013 78 L CA -0.929 53.952 54.840 0.068 0.000 0.819 78 L CB 1.456 43.608 42.059 0.155 0.000 1.227 78 L HN 0.678 nan 8.230 nan 0.000 0.417 79 L N 4.918 126.155 121.223 0.023 0.000 2.281 79 L HA 0.437 4.779 4.340 0.003 0.000 0.285 79 L C 0.378 177.295 176.870 0.078 0.000 1.074 79 L CA 0.564 55.407 54.840 0.005 0.000 0.817 79 L CB 1.099 43.164 42.059 0.010 0.000 1.168 79 L HN 0.769 nan 8.230 nan 0.000 0.434 80 T N -0.226 114.373 114.554 0.075 0.000 2.538 80 T HA 0.326 4.678 4.350 0.003 0.000 0.237 80 T C 0.812 175.667 174.700 0.258 0.000 0.818 80 T CA 0.240 62.433 62.100 0.154 0.000 1.193 80 T CB 0.752 69.691 68.868 0.117 0.000 1.497 80 T HN 0.333 nan 8.240 nan 0.000 0.503 81 T N 1.014 115.717 114.554 0.247 0.000 3.031 81 T HA 0.096 4.448 4.350 0.003 0.000 0.254 81 T C 2.054 176.906 174.700 0.252 0.000 1.060 81 T CA 1.350 63.643 62.100 0.321 0.000 1.135 81 T CB -0.773 68.229 68.868 0.224 0.000 0.896 81 T HN 0.714 nan 8.240 nan 0.000 0.472 82 T N 2.425 117.070 114.554 0.152 0.000 2.737 82 T HA -0.159 4.192 4.350 0.003 0.000 0.269 82 T C 1.559 176.301 174.700 0.072 0.000 1.040 82 T CA 1.337 63.502 62.100 0.107 0.000 1.142 82 T CB -0.461 68.451 68.868 0.074 0.000 0.861 82 T HN 0.356 nan 8.240 nan 0.000 0.456 83 D N 0.905 121.309 120.400 0.006 0.000 2.103 83 D HA -0.097 4.545 4.640 0.003 0.000 0.190 83 D C 1.851 178.055 176.300 -0.160 0.000 0.997 83 D CA 1.237 55.149 54.000 -0.147 0.000 0.833 83 D CB -0.608 40.000 40.800 -0.320 0.000 0.961 83 D HN 0.420 nan 8.370 nan 0.000 0.447 84 F N 0.794 120.770 119.950 0.043 0.000 2.134 84 F HA -0.057 4.471 4.527 0.003 0.000 0.299 84 F C 2.548 178.390 175.800 0.071 0.000 1.097 84 F CA 0.442 58.473 58.000 0.051 0.000 1.264 84 F CB -0.459 38.567 39.000 0.043 0.000 1.001 84 F HN -0.067 nan 8.300 nan 0.000 0.479 85 I N 0.207 120.926 120.570 0.248 0.000 2.208 85 I HA -0.350 3.822 4.170 0.003 0.000 0.245 85 I C 2.099 178.308 176.117 0.153 0.000 1.097 85 I CA 1.188 62.595 61.300 0.179 0.000 1.363 85 I CB -0.609 37.479 38.000 0.146 0.000 1.051 85 I HN 0.183 nan 8.210 nan 0.000 0.413 86 N N 0.862 119.633 118.700 0.117 0.000 2.061 86 N HA -0.164 4.577 4.740 0.003 0.000 0.193 86 N C 1.978 177.581 175.510 0.154 0.000 1.030 86 N CA 1.399 54.513 53.050 0.108 0.000 0.856 86 N CB -0.780 37.733 38.487 0.045 0.000 1.023 86 N HN 0.198 nan 8.380 nan 0.000 0.424 87 V N 2.237 122.231 119.914 0.134 0.000 2.282 87 V HA -0.224 3.897 4.120 0.003 0.000 0.249 87 V C 2.390 178.658 176.094 0.289 0.000 1.057 87 V CA 1.371 63.781 62.300 0.183 0.000 1.032 87 V CB -0.498 31.413 31.823 0.147 0.000 0.645 87 V HN 0.241 nan 8.190 nan 0.000 0.447 88 I N -0.524 120.204 120.570 0.264 0.000 2.163 88 I HA -0.351 3.821 4.170 0.003 0.000 0.243 88 I C 2.667 178.963 176.117 0.298 0.000 1.085 88 I CA 1.803 63.268 61.300 0.274 0.000 1.347 88 I CB -0.404 37.711 38.000 0.191 0.000 1.044 88 I HN 0.373 nan 8.210 nan 0.000 0.408 89 Q N -0.678 119.278 119.800 0.259 0.000 2.167 89 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 89 Q C 2.002 178.204 176.000 0.336 0.000 0.970 89 Q CA 1.560 57.539 55.803 0.293 0.000 0.855 89 Q CB -0.189 28.680 28.738 0.218 0.000 0.911 89 Q HN 0.502 nan 8.270 nan 0.000 0.438 90 Y N -0.011 120.413 120.300 0.206 0.000 2.084 90 Y HA -0.316 4.237 4.550 0.003 0.000 0.279 90 Y C 1.997 178.038 175.900 0.234 0.000 1.119 90 Y CA 1.749 59.951 58.100 0.170 0.000 1.101 90 Y CB -0.728 37.798 38.460 0.111 0.000 0.989 90 Y HN 0.167 nan 8.280 nan 0.000 0.484 91 Y N -0.701 119.673 120.300 0.123 0.000 2.241 91 Y HA -0.368 4.184 4.550 0.004 0.000 0.286 91 Y C 2.266 178.204 175.900 0.064 0.000 1.166 91 Y CA 1.111 59.207 58.100 -0.005 0.000 1.203 91 Y CB -0.415 38.052 38.460 0.012 0.000 0.977 91 Y HN 0.323 nan 8.280 nan 0.000 0.529 92 F N 1.247 121.268 119.950 0.119 0.000 2.084 92 F HA -0.197 4.332 4.527 0.003 0.000 0.296 92 F C 2.597 178.409 175.800 0.019 0.000 1.111 92 F CA 1.836 59.883 58.000 0.077 0.000 1.224 92 F CB -0.903 38.138 39.000 0.068 0.000 0.991 92 F HN 0.039 nan 8.300 nan 0.000 0.471 93 S N -0.900 114.654 115.700 -0.244 0.000 2.562 93 S HA 0.070 4.542 4.470 0.003 0.000 0.221 93 S C 0.426 174.846 174.600 -0.300 0.000 0.975 93 S CA 0.139 58.121 58.200 -0.363 0.000 0.918 93 S CB -0.581 62.532 63.200 -0.145 0.000 0.772 93 S HN 0.492 nan 8.310 nan 0.000 0.531 94 N N 2.638 121.165 118.700 -0.288 0.000 2.672 94 N HA 0.280 5.022 4.740 0.003 0.000 0.295 94 N C -3.054 172.417 175.510 -0.065 0.000 1.924 94 N CA -0.900 51.981 53.050 -0.283 0.000 0.851 94 N CB 1.502 39.593 38.487 -0.659 0.000 1.281 94 N HN 0.381 nan 8.380 nan 0.000 0.494 95 P HA 0.094 nan 4.420 nan 0.000 0.272 95 P C 0.212 177.592 177.300 0.134 0.000 1.254 95 P CA 0.434 63.654 63.100 0.199 0.000 0.795 95 P CB 0.996 32.769 31.700 0.122 0.000 1.022 96 D N -1.893 118.616 120.400 0.183 0.000 3.028 96 D HA -0.137 4.505 4.640 0.003 0.000 0.207 96 D C 0.301 176.625 176.300 0.040 0.000 1.100 96 D CA 1.171 55.226 54.000 0.092 0.000 0.995 96 D CB -0.935 39.895 40.800 0.049 0.000 1.108 96 D HN 0.553 nan 8.370 nan 0.000 0.421 97 K N -0.554 119.844 120.400 -0.004 0.000 2.537 97 K HA 0.111 4.433 4.320 0.003 0.000 0.206 97 K C 1.289 177.725 176.600 -0.273 0.000 1.041 97 K CA -0.454 55.784 56.287 -0.082 0.000 1.090 97 K CB 0.242 32.716 32.500 -0.043 0.000 0.833 97 K HN 0.047 nan 8.250 nan 0.000 0.493 98 F N 3.024 122.656 119.950 -0.530 0.000 2.063 98 F HA -0.286 4.243 4.527 0.004 0.000 0.298 98 F C 1.929 177.475 175.800 -0.423 0.000 1.109 98 F CA 1.859 59.370 58.000 -0.814 0.000 1.212 98 F CB 0.214 38.930 39.000 -0.474 0.000 0.973 98 F HN 0.061 nan 8.300 nan 0.000 0.480 99 E N 0.267 120.264 120.200 -0.338 0.000 2.171 99 E HA -0.238 4.113 4.350 0.003 0.000 0.197 99 E C 2.196 178.591 176.600 -0.342 0.000 0.997 99 E CA 1.445 57.637 56.400 -0.347 0.000 0.810 99 E CB -0.793 28.846 29.700 -0.103 0.000 0.738 99 E HN 0.492 nan 8.360 nan 0.000 0.467 100 L N 0.067 121.134 121.223 -0.259 0.000 2.376 100 L HA -0.059 4.282 4.340 0.003 0.000 0.219 100 L C 1.884 178.617 176.870 -0.227 0.000 1.133 100 L CA 1.026 55.759 54.840 -0.178 0.000 0.816 100 L CB 0.107 42.131 42.059 -0.058 0.000 0.933 100 L HN -0.143 nan 8.230 nan 0.000 0.449 101 V N -0.977 118.707 119.914 -0.383 0.000 2.795 101 V HA -0.019 4.103 4.120 0.003 0.000 0.243 101 V C 1.915 177.754 176.094 -0.425 0.000 1.069 101 V CA 1.169 63.258 62.300 -0.350 0.000 1.089 101 V CB 0.194 31.777 31.823 -0.399 0.000 0.756 101 V HN 0.393 nan 8.190 nan 0.000 0.471 102 D N 0.251 120.201 120.400 -0.750 0.000 2.277 102 D HA -0.088 4.554 4.640 0.003 0.000 0.208 102 D C 1.840 177.938 176.300 -0.337 0.000 0.962 102 D CA 1.051 54.648 54.000 -0.672 0.000 0.865 102 D CB 0.138 40.221 40.800 -1.194 0.000 0.939 102 D HN 0.306 nan 8.370 nan 0.000 0.510 103 K N -0.499 119.726 120.400 -0.292 0.000 2.387 103 K HA 0.146 4.467 4.320 0.003 0.000 0.203 103 K C -0.149 176.365 176.600 -0.142 0.000 1.030 103 K CA -0.556 55.626 56.287 -0.174 0.000 1.099 103 K CB 0.913 33.325 32.500 -0.148 0.000 0.863 103 K HN 0.081 nan 8.250 nan 0.000 0.529 104 L N 2.310 123.438 121.223 -0.158 0.000 2.453 104 L HA 0.002 4.343 4.340 0.003 0.000 0.272 104 L C -0.098 176.709 176.870 -0.105 0.000 1.182 104 L CA 0.727 55.487 54.840 -0.134 0.000 0.858 104 L CB 0.437 42.411 42.059 -0.142 0.000 1.120 104 L HN 0.095 nan 8.230 nan 0.000 0.474 105 Q N 3.737 123.476 119.800 -0.102 0.000 2.252 105 Q HA 0.312 4.654 4.340 0.003 0.000 0.256 105 Q C 0.933 176.871 176.000 -0.103 0.000 1.020 105 Q CA -0.892 54.858 55.803 -0.088 0.000 0.913 105 Q CB 1.369 30.059 28.738 -0.081 0.000 1.286 105 Q HN 0.678 nan 8.270 nan 0.000 0.480 106 L N 0.385 121.551 121.223 -0.095 0.000 2.131 106 L HA -0.205 4.137 4.340 0.003 0.000 0.210 106 L C 1.883 178.679 176.870 -0.124 0.000 1.092 106 L CA 1.016 55.787 54.840 -0.115 0.000 0.759 106 L CB -0.339 41.664 42.059 -0.092 0.000 0.903 106 L HN 0.772 nan 8.230 nan 0.000 0.435 107 D N 0.543 120.875 120.400 -0.114 0.000 2.117 107 D HA -0.149 4.493 4.640 0.003 0.000 0.197 107 D C 2.068 178.297 176.300 -0.119 0.000 0.987 107 D CA 1.494 55.424 54.000 -0.118 0.000 0.829 107 D CB -0.075 40.659 40.800 -0.110 0.000 0.961 107 D HN 0.201 nan 8.370 nan 0.000 0.460 108 G N -0.135 108.592 108.800 -0.121 0.000 2.679 108 G HA2 -0.123 3.839 3.960 0.003 0.000 0.212 108 G HA3 -0.123 3.839 3.960 0.003 0.000 0.212 108 G C 1.479 176.288 174.900 -0.151 0.000 1.137 108 G CA 0.168 45.189 45.100 -0.132 0.000 0.787 108 G HN 0.261 nan 8.290 nan 0.000 0.534 109 L N 0.946 122.079 121.223 -0.150 0.000 1.989 109 L HA -0.026 4.316 4.340 0.003 0.000 0.211 109 L C 2.694 179.478 176.870 -0.144 0.000 1.071 109 L CA 2.009 56.752 54.840 -0.161 0.000 0.749 109 L CB -0.534 41.421 42.059 -0.174 0.000 0.890 109 L HN 0.245 nan 8.230 nan 0.000 0.431 110 K N -0.962 119.362 120.400 -0.126 0.000 2.147 110 K HA -0.231 4.091 4.320 0.003 0.000 0.205 110 K C 1.794 178.332 176.600 -0.104 0.000 1.049 110 K CA 1.679 57.903 56.287 -0.104 0.000 0.936 110 K CB -0.099 32.344 32.500 -0.094 0.000 0.722 110 K HN 0.332 nan 8.250 nan 0.000 0.446 111 D N 0.491 120.818 120.400 -0.121 0.000 2.084 111 D HA -0.130 4.511 4.640 0.003 0.000 0.194 111 D C 1.811 178.014 176.300 -0.162 0.000 0.990 111 D CA 1.244 55.167 54.000 -0.128 0.000 0.826 111 D CB 0.073 40.791 40.800 -0.136 0.000 0.971 111 D HN 0.185 nan 8.370 nan 0.000 0.453 112 I N 0.407 120.843 120.570 -0.224 0.000 2.202 112 I HA -0.203 3.968 4.170 0.003 0.000 0.242 112 I C 2.420 178.434 176.117 -0.172 0.000 1.091 112 I CA 1.070 62.179 61.300 -0.319 0.000 1.368 112 I CB -0.357 37.397 38.000 -0.410 0.000 1.058 112 I HN 0.188 nan 8.210 nan 0.000 0.410 113 E N 1.547 121.678 120.200 -0.115 0.000 2.021 113 E HA -0.331 4.021 4.350 0.003 0.000 0.200 113 E C 2.272 178.851 176.600 -0.035 0.000 1.015 113 E CA 1.693 58.060 56.400 -0.054 0.000 0.824 113 E CB -0.193 29.475 29.700 -0.053 0.000 0.762 113 E HN 0.246 nan 8.360 nan 0.000 0.454 114 R N 0.235 120.708 120.500 -0.046 0.000 2.377 114 R HA -0.026 4.316 4.340 0.003 0.000 0.207 114 R C 0.671 176.958 176.300 -0.022 0.000 1.075 114 R CA 0.606 56.688 56.100 -0.029 0.000 1.035 114 R CB -0.063 30.216 30.300 -0.035 0.000 0.857 114 R HN 0.224 nan 8.270 nan 0.000 0.475 115 A N 0.272 123.072 122.820 -0.033 0.000 3.204 115 A HA 0.304 4.626 4.320 0.003 0.000 0.197 115 A C -0.203 177.406 177.584 0.042 0.000 1.915 115 A CA -0.666 51.365 52.037 -0.010 0.000 0.878 115 A CB -0.148 18.817 19.000 -0.057 0.000 1.868 115 A HN 0.244 nan 8.150 nan 0.000 0.685 116 L N 1.045 122.330 121.223 0.103 0.000 2.771 116 L HA 0.259 4.601 4.340 0.003 0.000 0.278 116 L C 0.849 177.790 176.870 0.118 0.000 1.175 116 L CA 1.056 55.976 54.840 0.134 0.000 0.973 116 L CB -1.838 40.351 42.059 0.216 0.000 1.286 116 L HN 1.117 nan 8.230 nan 0.000 0.481 117 G N 1.983 110.832 108.800 0.082 0.000 2.640 117 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 117 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 117 G C -0.609 174.321 174.900 0.049 0.000 1.229 117 G CA -0.677 44.466 45.100 0.072 0.000 0.796 117 G HN 0.747 nan 8.290 nan 0.000 0.654 118 V N -0.473 119.467 119.914 0.044 0.000 2.557 118 V HA 0.448 4.570 4.120 0.003 0.000 0.301 118 V C 0.438 176.548 176.094 0.027 0.000 1.026 118 V CA 0.165 62.485 62.300 0.033 0.000 1.137 118 V CB 1.089 32.933 31.823 0.034 0.000 0.917 118 V HN 1.139 nan 8.190 nan 0.000 0.484 119 D N 4.248 124.658 120.400 0.017 0.000 2.347 119 D HA 0.122 4.764 4.640 0.003 0.000 0.235 119 D C 0.099 176.404 176.300 0.009 0.000 1.149 119 D CA -0.523 53.482 54.000 0.007 0.000 0.850 119 D CB 1.486 42.284 40.800 -0.004 0.000 1.061 119 D HN 0.641 nan 8.370 nan 0.000 0.487 120 Q N 3.293 123.100 119.800 0.011 0.000 2.359 120 Q HA 0.122 4.464 4.340 0.003 0.000 0.249 120 Q C -0.703 175.302 176.000 0.009 0.000 1.181 120 Q CA -0.123 55.689 55.803 0.015 0.000 0.897 120 Q CB 0.143 28.894 28.738 0.022 0.000 1.424 120 Q HN 0.597 nan 8.270 nan 0.000 0.478 121 L N 4.535 125.763 121.223 0.009 0.000 2.556 121 L HA 0.320 4.662 4.340 0.003 0.000 0.245 121 L C -0.426 176.454 176.870 0.017 0.000 1.174 121 L CA -0.294 54.550 54.840 0.007 0.000 1.117 121 L CB 0.369 42.430 42.059 0.003 0.000 1.409 121 L HN 0.442 nan 8.230 nan 0.000 0.411 122 D N 0.145 120.559 120.400 0.024 0.000 2.966 122 D HA 0.324 4.965 4.640 0.003 0.000 0.222 122 D C -0.852 175.479 176.300 0.052 0.000 1.292 122 D CA -0.237 53.785 54.000 0.037 0.000 0.907 122 D CB 1.880 42.701 40.800 0.035 0.000 1.621 122 D HN -0.036 nan 8.370 nan 0.000 0.557 123 T N 2.502 117.100 114.554 0.074 0.000 3.305 123 T HA 0.653 5.005 4.350 0.003 0.000 0.348 123 T C 0.308 175.086 174.700 0.130 0.000 1.394 123 T CA -0.385 61.786 62.100 0.119 0.000 1.549 123 T CB 0.751 69.715 68.868 0.160 0.000 0.962 123 T HN 0.621 nan 8.240 nan 0.000 0.609 124 A N 2.414 125.287 122.820 0.088 0.000 2.552 124 A HA 0.610 4.932 4.320 0.003 0.000 0.241 124 A C 0.779 178.393 177.584 0.050 0.000 1.103 124 A CA 0.005 52.079 52.037 0.061 0.000 0.789 124 A CB -0.035 18.989 19.000 0.041 0.000 1.050 124 A HN 1.341 nan 8.150 nan 0.000 0.515 125 S N -0.941 114.767 115.700 0.013 0.000 2.597 125 S HA 0.653 5.125 4.470 0.003 0.000 0.274 125 S C -0.919 173.667 174.600 -0.023 0.000 1.132 125 S CA -0.309 57.869 58.200 -0.036 0.000 0.835 125 S CB 0.419 63.571 63.200 -0.080 0.000 1.092 125 S HN 1.564 nan 8.310 nan 0.000 0.457 126 I N 0.699 121.246 120.570 -0.038 0.000 3.004 126 I HA 0.498 4.670 4.170 0.003 0.000 0.305 126 I C -1.082 175.033 176.117 -0.002 0.000 1.312 126 I CA -0.695 60.603 61.300 -0.003 0.000 0.992 126 I CB 2.281 40.280 38.000 -0.002 0.000 1.282 126 I HN 1.074 nan 8.210 nan 0.000 0.449 127 H N 6.387 125.434 119.070 -0.038 0.000 2.629 127 H HA 0.340 4.898 4.556 0.003 0.000 0.357 127 H C -2.109 173.200 175.328 -0.031 0.000 1.121 127 H CA -0.928 55.096 56.048 -0.040 0.000 1.406 127 H CB 1.469 31.210 29.762 -0.036 0.000 1.456 127 H HN 0.227 nan 8.280 nan 0.000 0.579 128 P HA -0.092 nan 4.420 nan 0.000 0.222 128 P C 0.657 177.955 177.300 -0.002 0.000 1.147 128 P CA 1.279 64.246 63.100 -0.222 0.000 0.790 128 P CB 0.397 31.930 31.700 -0.279 0.000 0.780 129 S N -1.570 114.258 115.700 0.214 0.000 2.528 129 S HA 0.095 4.567 4.470 0.003 0.000 0.219 129 S C 0.968 175.655 174.600 0.144 0.000 0.985 129 S CA 0.035 58.367 58.200 0.221 0.000 0.914 129 S CB -0.210 63.142 63.200 0.254 0.000 0.776 129 S HN 0.046 nan 8.310 nan 0.000 0.526 130 R N 2.704 123.292 120.500 0.147 0.000 2.643 130 R HA 0.206 4.548 4.340 0.003 0.000 0.270 130 R C -2.653 173.678 176.300 0.052 0.000 1.061 130 R CA -2.098 54.049 56.100 0.078 0.000 1.107 130 R CB -0.677 29.668 30.300 0.074 0.000 0.999 130 R HN 0.145 nan 8.270 nan 0.000 0.460 131 P HA -0.061 nan 4.420 nan 0.000 0.268 131 P C 0.867 178.196 177.300 0.048 0.000 1.204 131 P CA -0.306 62.820 63.100 0.044 0.000 0.768 131 P CB 0.659 32.392 31.700 0.055 0.000 0.842 132 L N 3.835 125.057 121.223 -0.002 0.000 2.089 132 L HA -0.198 4.143 4.340 0.003 0.000 0.213 132 L C 2.259 179.135 176.870 0.010 0.000 1.079 132 L CA 1.827 56.638 54.840 -0.048 0.000 0.758 132 L CB -1.518 40.456 42.059 -0.141 0.000 0.891 132 L HN 0.352 nan 8.230 nan 0.000 0.433 133 F N 0.093 120.010 119.950 -0.055 0.000 2.171 133 F HA -0.250 4.279 4.527 0.003 0.000 0.300 133 F C 2.447 178.233 175.800 -0.024 0.000 1.090 133 F CA 1.742 59.724 58.000 -0.030 0.000 1.293 133 F CB 0.007 38.998 39.000 -0.015 0.000 1.013 133 F HN 0.210 nan 8.300 nan 0.000 0.486 134 E N 0.735 121.071 120.200 0.227 0.000 2.150 134 E HA -0.103 4.249 4.350 0.003 0.000 0.193 134 E C 2.036 178.645 176.600 0.014 0.000 0.985 134 E CA 1.230 57.712 56.400 0.136 0.000 0.814 134 E CB -0.443 29.330 29.700 0.121 0.000 0.752 134 E HN 0.393 nan 8.360 nan 0.000 0.466 135 A N -0.195 122.615 122.820 -0.017 0.000 1.930 135 A HA -0.154 4.168 4.320 0.003 0.000 0.217 135 A C 2.501 180.036 177.584 -0.082 0.000 1.175 135 A CA 1.338 53.347 52.037 -0.047 0.000 0.627 135 A CB -0.920 18.043 19.000 -0.062 0.000 0.815 135 A HN 0.484 nan 8.150 nan 0.000 0.443 136 C N -0.583 118.635 119.300 -0.136 0.000 2.422 136 C HA -0.018 4.443 4.460 0.003 0.000 0.279 136 C C 2.573 177.455 174.990 -0.179 0.000 1.305 136 C CA 0.798 59.709 59.018 -0.177 0.000 1.757 136 C CB -1.518 26.064 27.740 -0.263 0.000 1.962 136 C HN 0.606 nan 8.230 nan 0.000 0.499 137 L N 0.555 121.662 121.223 -0.193 0.000 2.056 137 L HA -0.116 4.226 4.340 0.003 0.000 0.207 137 L C 2.647 179.482 176.870 -0.058 0.000 1.078 137 L CA 1.248 56.010 54.840 -0.130 0.000 0.749 137 L CB -0.577 41.440 42.059 -0.071 0.000 0.901 137 L HN 0.254 nan 8.230 nan 0.000 0.433 138 K N -0.153 120.224 120.400 -0.039 0.000 2.097 138 K HA -0.082 4.240 4.320 0.003 0.000 0.205 138 K C 2.004 178.595 176.600 -0.015 0.000 1.050 138 K CA 1.340 57.618 56.287 -0.015 0.000 0.938 138 K CB -0.274 32.222 32.500 -0.006 0.000 0.718 138 K HN 0.350 nan 8.250 nan 0.000 0.442 139 M N 0.363 119.945 119.600 -0.030 0.000 2.229 139 M HA -0.067 4.415 4.480 0.003 0.000 0.264 139 M C 1.911 178.201 176.300 -0.017 0.000 1.063 139 M CA 1.056 56.344 55.300 -0.020 0.000 1.114 139 M CB -0.252 32.329 32.600 -0.031 0.000 1.387 139 M HN 0.001 nan 8.290 nan 0.000 0.420 140 L N 0.191 121.393 121.223 -0.034 0.000 2.642 140 L HA -0.169 4.173 4.340 0.003 0.000 0.236 140 L C 2.069 178.935 176.870 -0.006 0.000 1.169 140 L CA 0.413 55.237 54.840 -0.026 0.000 0.851 140 L CB -0.356 41.673 42.059 -0.049 0.000 0.968 140 L HN 0.302 nan 8.230 nan 0.000 0.453 141 E N -0.617 119.584 120.200 0.000 0.000 2.075 141 E HA 0.021 4.372 4.350 0.003 0.000 0.193 141 E C 1.158 177.771 176.600 0.020 0.000 0.950 141 E CA 0.605 57.012 56.400 0.012 0.000 0.859 141 E CB -0.414 29.295 29.700 0.014 0.000 0.846 141 E HN 0.323 nan 8.360 nan 0.000 0.467 142 S N 2.815 118.529 115.700 0.023 0.000 2.560 142 S HA 0.102 4.574 4.470 0.003 0.000 0.323 142 S C 0.855 175.476 174.600 0.036 0.000 1.191 142 S CA -0.265 57.956 58.200 0.033 0.000 1.231 142 S CB 0.711 63.934 63.200 0.039 0.000 1.224 142 S HN 0.029 nan 8.310 nan 0.000 0.545 143 R N 3.115 123.639 120.500 0.040 0.000 2.438 143 R HA -0.086 4.256 4.340 0.003 0.000 0.227 143 R C 1.670 178.003 176.300 0.056 0.000 1.153 143 R CA 1.256 57.383 56.100 0.046 0.000 1.059 143 R CB -1.056 29.274 30.300 0.050 0.000 0.831 143 R HN 0.717 nan 8.270 nan 0.000 0.487 144 S N -0.705 115.030 115.700 0.057 0.000 2.453 144 S HA 0.047 4.518 4.470 0.003 0.000 0.231 144 S C 1.040 175.680 174.600 0.067 0.000 1.005 144 S CA 0.798 59.039 58.200 0.069 0.000 0.949 144 S CB -0.092 63.150 63.200 0.070 0.000 0.774 144 S HN 0.654 nan 8.310 nan 0.000 0.510 145 G N 2.804 111.633 108.800 0.049 0.000 2.371 145 G HA2 -0.290 3.672 3.960 0.003 0.000 0.299 145 G HA3 -0.290 3.672 3.960 0.003 0.000 0.299 145 G C -0.129 174.795 174.900 0.041 0.000 1.014 145 G CA 0.647 45.769 45.100 0.037 0.000 1.097 145 G HN 0.735 nan 8.290 nan 0.000 0.512 146 R N -1.278 119.244 120.500 0.037 0.000 2.725 146 R HA 0.738 5.080 4.340 0.003 0.000 0.254 146 R C -1.340 174.979 176.300 0.031 0.000 1.076 146 R CA -1.210 54.912 56.100 0.037 0.000 0.940 146 R CB 1.173 31.510 30.300 0.062 0.000 1.260 146 R HN 0.490 nan 8.270 nan 0.000 0.466 147 I N 2.843 123.421 120.570 0.012 0.000 2.607 147 I HA 0.522 4.693 4.170 0.003 0.000 0.290 147 I C -2.656 173.451 176.117 -0.017 0.000 1.129 147 I CA -2.414 58.888 61.300 0.004 0.000 1.042 147 I CB 3.258 41.249 38.000 -0.014 0.000 1.242 147 I HN 0.633 nan 8.210 nan 0.000 0.421 148 P HA 0.252 nan 4.420 nan 0.000 0.285 148 P C -1.189 176.034 177.300 -0.129 0.000 1.259 148 P CA -0.331 62.721 63.100 -0.079 0.000 0.794 148 P CB 1.111 32.736 31.700 -0.126 0.000 0.940 149 L N 4.867 126.018 121.223 -0.119 0.000 2.283 149 L HA 0.416 4.757 4.340 0.003 0.000 0.287 149 L C 0.528 177.294 176.870 -0.173 0.000 1.073 149 L CA -0.281 54.479 54.840 -0.133 0.000 0.822 149 L CB -0.046 41.946 42.059 -0.111 0.000 1.186 149 L HN 0.234 nan 8.230 nan 0.000 0.436 150 I N 2.838 123.295 120.570 -0.189 0.000 2.465 150 I HA 0.328 4.500 4.170 0.003 0.000 0.291 150 I C -0.821 175.216 176.117 -0.135 0.000 1.014 150 I CA -0.461 60.724 61.300 -0.191 0.000 1.093 150 I CB 2.346 40.196 38.000 -0.251 0.000 1.267 150 I HN 0.461 nan 8.210 nan 0.000 0.431 151 D N 6.283 126.617 120.400 -0.110 0.000 2.505 151 D HA 0.219 4.861 4.640 0.003 0.000 0.250 151 D C -0.168 176.141 176.300 0.016 0.000 1.164 151 D CA -0.358 53.624 54.000 -0.029 0.000 0.870 151 D CB 1.368 42.100 40.800 -0.113 0.000 1.160 151 D HN 0.325 nan 8.370 nan 0.000 0.549 159 E N 2.493 122.737 120.200 0.073 0.000 2.467 159 E HA 0.172 4.524 4.350 0.003 0.000 0.264 159 E C -0.524 176.100 176.600 0.041 0.000 1.020 159 E CA 0.594 57.033 56.400 0.065 0.000 0.945 159 E CB 0.436 30.207 29.700 0.117 0.000 0.942 159 E HN -0.008 nan 8.360 nan 0.000 0.449 160 I N 3.347 123.911 120.570 -0.008 0.000 2.743 160 I HA 0.106 4.278 4.170 0.003 0.000 0.292 160 I C -0.995 175.075 176.117 -0.078 0.000 1.343 160 I CA -0.597 60.679 61.300 -0.041 0.000 1.038 160 I CB 1.759 39.730 38.000 -0.049 0.000 1.311 160 I HN 0.243 nan 8.210 nan 0.000 0.426 161 V N 6.312 126.184 119.914 -0.070 0.000 2.348 161 V HA 0.194 4.316 4.120 0.003 0.000 0.270 161 V C 1.085 177.162 176.094 -0.028 0.000 1.037 161 V CA -0.257 61.993 62.300 -0.083 0.000 0.872 161 V CB 1.384 33.182 31.823 -0.041 0.000 1.002 161 V HN 0.624 nan 8.190 nan 0.000 0.464 162 V N 3.309 123.209 119.914 -0.024 0.000 2.488 162 V HA 0.048 4.170 4.120 0.003 0.000 0.246 162 V C 0.942 177.146 176.094 0.183 0.000 1.046 162 V CA 1.635 63.974 62.300 0.065 0.000 1.053 162 V CB 0.267 32.113 31.823 0.040 0.000 0.679 162 V HN 0.897 nan 8.190 nan 0.000 0.458 163 S N -2.316 113.431 115.700 0.078 0.000 2.688 163 S HA 0.425 4.897 4.470 0.003 0.000 0.269 163 S C -1.730 172.867 174.600 -0.004 0.000 1.060 163 S CA -0.469 57.777 58.200 0.076 0.000 0.844 163 S CB 1.433 64.612 63.200 -0.037 0.000 1.095 163 S HN -0.094 nan 8.310 nan 0.000 0.466 164 V N 2.388 122.303 119.914 0.001 0.000 2.513 164 V HA 0.694 4.816 4.120 0.003 0.000 0.299 164 V C -0.477 175.597 176.094 -0.033 0.000 1.035 164 V CA -0.644 61.655 62.300 -0.001 0.000 0.889 164 V CB 1.428 33.278 31.823 0.045 0.000 0.988 164 V HN 0.780 nan 8.190 nan 0.000 0.440 165 L N 4.722 125.921 121.223 -0.039 0.000 2.322 165 L HA 0.749 5.091 4.340 0.003 0.000 0.281 165 L C 0.365 177.220 176.870 -0.025 0.000 1.014 165 L CA 0.293 55.098 54.840 -0.059 0.000 0.815 165 L CB 2.095 44.103 42.059 -0.086 0.000 1.247 165 L HN 0.912 nan 8.230 nan 0.000 0.421 166 T N -0.061 114.486 114.554 -0.011 0.000 2.925 166 T HA 0.356 4.708 4.350 0.003 0.000 0.285 166 T C 0.679 175.379 174.700 -0.001 0.000 1.021 166 T CA -0.619 61.495 62.100 0.024 0.000 1.042 166 T CB 1.484 70.404 68.868 0.087 0.000 1.037 166 T HN 0.699 nan 8.240 nan 0.000 0.481 167 Q N -0.047 119.754 119.800 0.002 0.000 2.096 167 Q HA -0.137 4.205 4.340 0.003 0.000 0.204 167 Q C 1.628 177.596 176.000 -0.054 0.000 0.982 167 Q CA 1.701 57.485 55.803 -0.031 0.000 0.850 167 Q CB -0.416 28.307 28.738 -0.024 0.000 0.901 167 Q HN 0.844 nan 8.270 nan 0.000 0.422 168 Y N 1.163 121.378 120.300 -0.141 0.000 2.145 168 Y HA -0.278 4.274 4.550 0.003 0.000 0.286 168 Y C 2.448 178.301 175.900 -0.078 0.000 1.145 168 Y CA 1.868 59.861 58.100 -0.179 0.000 1.148 168 Y CB 0.005 38.278 38.460 -0.311 0.000 0.981 168 Y HN -0.083 nan 8.280 nan 0.000 0.507 169 R N 0.559 121.028 120.500 -0.052 0.000 2.096 169 R HA -0.138 4.203 4.340 0.003 0.000 0.235 169 R C 1.873 178.105 176.300 -0.113 0.000 1.127 169 R CA 1.833 57.885 56.100 -0.079 0.000 0.968 169 R CB -0.647 29.650 30.300 -0.005 0.000 0.861 169 R HN 0.433 nan 8.270 nan 0.000 0.440 170 I N 0.426 120.932 120.570 -0.105 0.000 2.133 170 I HA -0.224 3.948 4.170 0.003 0.000 0.238 170 I C 2.203 178.314 176.117 -0.010 0.000 1.074 170 I CA 1.270 62.539 61.300 -0.052 0.000 1.342 170 I CB -1.089 36.867 38.000 -0.073 0.000 1.053 170 I HN 0.241 nan 8.210 nan 0.000 0.404 171 L N 0.488 121.643 121.223 -0.112 0.000 2.127 171 L HA -0.236 4.106 4.340 0.003 0.000 0.211 171 L C 2.543 179.316 176.870 -0.163 0.000 1.089 171 L CA 1.377 56.146 54.840 -0.117 0.000 0.757 171 L CB -0.501 41.466 42.059 -0.153 0.000 0.899 171 L HN 0.289 nan 8.230 nan 0.000 0.434 172 K N -0.200 120.013 120.400 -0.311 0.000 2.288 172 K HA -0.188 4.133 4.320 0.003 0.000 0.201 172 K C 2.089 178.649 176.600 -0.067 0.000 1.048 172 K CA 0.874 56.990 56.287 -0.285 0.000 0.956 172 K CB -0.024 32.181 32.500 -0.492 0.000 0.746 172 K HN 0.170 nan 8.250 nan 0.000 0.461 173 F N 0.426 120.294 119.950 -0.137 0.000 2.163 173 F HA -0.123 4.406 4.527 0.003 0.000 0.297 173 F C 1.568 177.383 175.800 0.025 0.000 1.094 173 F CA 0.883 58.852 58.000 -0.052 0.000 1.290 173 F CB 0.010 38.969 39.000 -0.069 0.000 1.017 173 F HN -0.221 nan 8.300 nan 0.000 0.483 174 V N 0.717 120.647 119.914 0.026 0.000 2.307 174 V HA -0.261 3.861 4.120 0.003 0.000 0.245 174 V C 2.754 178.811 176.094 -0.060 0.000 1.045 174 V CA 1.794 64.098 62.300 0.006 0.000 1.024 174 V CB -1.461 30.427 31.823 0.108 0.000 0.651 174 V HN 0.458 nan 8.190 nan 0.000 0.449 175 A N -0.825 121.963 122.820 -0.053 0.000 2.070 175 A HA -0.140 4.182 4.320 0.003 0.000 0.220 175 A C 2.071 179.613 177.584 -0.069 0.000 1.159 175 A CA 1.721 53.727 52.037 -0.052 0.000 0.656 175 A CB -0.351 18.615 19.000 -0.057 0.000 0.800 175 A HN 0.439 nan 8.150 nan 0.000 0.453 176 L N -1.013 120.146 121.223 -0.107 0.000 2.408 176 L HA 0.205 4.546 4.340 0.003 0.000 0.215 176 L C 1.221 178.001 176.870 -0.149 0.000 1.081 176 L CA 1.205 55.981 54.840 -0.106 0.000 0.840 176 L CB -0.153 41.851 42.059 -0.093 0.000 1.002 176 L HN 0.330 nan 8.230 nan 0.000 0.468 177 N N -2.372 116.181 118.700 -0.244 0.000 2.210 177 N HA 0.130 4.871 4.740 0.003 0.000 0.203 177 N C -0.359 175.009 175.510 -0.237 0.000 1.175 177 N CA 0.139 53.032 53.050 -0.263 0.000 0.894 177 N CB 0.618 38.831 38.487 -0.457 0.000 1.041 177 N HN 0.171 nan 8.380 nan 0.000 0.506 178 C N 2.341 121.532 119.300 -0.182 0.000 2.250 178 C HA 0.379 4.841 4.460 0.003 0.000 0.319 178 C C 1.865 176.822 174.990 -0.055 0.000 1.124 178 C CA -0.935 57.983 59.018 -0.166 0.000 1.527 178 C CB 0.675 28.355 27.740 -0.099 0.000 2.001 178 C HN 0.258 nan 8.230 nan 0.000 0.435 179 R N 2.592 123.068 120.500 -0.039 0.000 2.154 179 R HA -0.129 4.213 4.340 0.003 0.000 0.248 179 R C 2.054 178.492 176.300 0.230 0.000 1.155 179 R CA 1.520 57.666 56.100 0.076 0.000 0.979 179 R CB -0.067 30.276 30.300 0.073 0.000 0.869 179 R HN 0.833 nan 8.270 nan 0.000 0.452 180 E N 0.112 120.410 120.200 0.164 0.000 2.501 180 E HA -0.133 4.219 4.350 0.003 0.000 0.203 180 E C 1.152 177.938 176.600 0.311 0.000 1.072 180 E CA 1.418 57.983 56.400 0.276 0.000 0.885 180 E CB -0.590 29.137 29.700 0.046 0.000 0.813 180 E HN 0.444 nan 8.360 nan 0.000 0.556 181 T N -2.045 112.629 114.554 0.201 0.000 3.014 181 T HA -0.128 4.224 4.350 0.003 0.000 0.263 181 T C 1.792 176.549 174.700 0.096 0.000 1.078 181 T CA 0.849 63.020 62.100 0.119 0.000 1.135 181 T CB -0.453 68.443 68.868 0.047 0.000 0.895 181 T HN 0.244 nan 8.240 nan 0.000 0.480 182 H N 1.103 120.151 119.070 -0.036 0.000 2.489 182 H HA 0.029 4.586 4.556 0.003 0.000 0.293 182 H C 0.285 175.353 175.328 -0.432 0.000 1.066 182 H CA 0.644 56.520 56.048 -0.287 0.000 1.305 182 H CB -0.426 29.058 29.762 -0.462 0.000 1.386 182 H HN 0.513 nan 8.280 nan 0.000 0.551 183 F N 0.598 120.653 119.950 0.175 0.000 2.713 183 F HA 0.237 4.765 4.527 0.003 0.000 0.294 183 F C 0.430 176.263 175.800 0.055 0.000 1.152 183 F CA -0.071 57.999 58.000 0.118 0.000 1.385 183 F CB 0.083 39.124 39.000 0.068 0.000 0.981 183 F HN -0.058 nan 8.300 nan 0.000 0.514 184 L N 1.010 122.305 121.223 0.121 0.000 2.603 184 L HA 0.314 4.655 4.340 0.003 0.000 0.242 184 L C 0.646 177.510 176.870 -0.010 0.000 1.169 184 L CA -0.288 54.594 54.840 0.070 0.000 1.029 184 L CB 0.410 42.500 42.059 0.052 0.000 1.361 184 L HN -0.045 nan 8.230 nan 0.000 0.439 185 K N 0.657 121.060 120.400 0.004 0.000 2.404 185 K HA 0.272 4.594 4.320 0.003 0.000 0.194 185 K C 0.479 177.057 176.600 -0.037 0.000 1.023 185 K CA 0.113 56.379 56.287 -0.035 0.000 1.094 185 K CB 0.206 32.692 32.500 -0.024 0.000 0.841 185 K HN 0.389 nan 8.250 nan 0.000 0.523 186 I N 3.280 123.834 120.570 -0.027 0.000 2.587 186 I HA 0.011 4.183 4.170 0.003 0.000 0.284 186 I C -2.102 173.972 176.117 -0.073 0.000 1.134 186 I CA -1.931 59.348 61.300 -0.034 0.000 1.410 186 I CB 0.351 38.341 38.000 -0.017 0.000 1.392 186 I HN -0.170 nan 8.210 nan 0.000 0.545 187 P HA -0.052 nan 4.420 nan 0.000 0.262 187 P C 0.763 178.006 177.300 -0.095 0.000 1.182 187 P CA 0.094 63.149 63.100 -0.074 0.000 0.761 187 P CB 0.517 32.187 31.700 -0.049 0.000 0.795 188 I N 3.469 123.965 120.570 -0.123 0.000 2.502 188 I HA -0.193 3.979 4.170 0.003 0.000 0.258 188 I C 2.176 178.232 176.117 -0.102 0.000 1.172 188 I CA 1.811 63.022 61.300 -0.149 0.000 1.430 188 I CB -0.893 37.011 38.000 -0.161 0.000 1.086 188 I HN 0.504 nan 8.210 nan 0.000 0.440 189 G N -0.725 108.034 108.800 -0.068 0.000 2.448 189 G HA2 -0.168 3.793 3.960 0.003 0.000 0.218 189 G HA3 -0.168 3.793 3.960 0.003 0.000 0.218 189 G C 1.299 176.180 174.900 -0.031 0.000 1.135 189 G CA 0.542 45.618 45.100 -0.041 0.000 0.784 189 G HN 0.319 nan 8.290 nan 0.000 0.543 190 D N 0.237 120.616 120.400 -0.036 0.000 2.317 190 D HA 0.035 4.677 4.640 0.003 0.000 0.211 190 D C 0.929 177.223 176.300 -0.009 0.000 0.966 190 D CA 0.270 54.260 54.000 -0.017 0.000 0.876 190 D CB 0.213 41.004 40.800 -0.014 0.000 0.927 190 D HN 0.244 nan 8.370 nan 0.000 0.519 191 L N 1.499 122.695 121.223 -0.045 0.000 2.255 191 L HA 0.220 4.562 4.340 0.003 0.000 0.289 191 L C 0.917 177.780 176.870 -0.012 0.000 1.046 191 L CA -0.316 54.501 54.840 -0.038 0.000 0.816 191 L CB 0.895 42.808 42.059 -0.245 0.000 1.197 191 L HN -0.184 nan 8.230 nan 0.000 0.427 192 N N 4.190 122.917 118.700 0.044 0.000 3.085 192 N HA -0.005 4.736 4.740 0.003 0.000 0.313 192 N C 1.247 176.787 175.510 0.049 0.000 1.277 192 N CA -0.161 52.913 53.050 0.040 0.000 1.150 192 N CB 0.202 38.718 38.487 0.049 0.000 1.437 192 N HN 0.737 nan 8.380 nan 0.000 0.558 193 I N -2.644 117.939 120.570 0.022 0.000 3.462 193 I HA 0.223 4.395 4.170 0.003 0.000 0.290 193 I C 0.358 176.481 176.117 0.010 0.000 1.236 193 I CA -0.190 61.128 61.300 0.031 0.000 1.418 193 I CB 0.153 38.153 38.000 -0.000 0.000 1.102 193 I HN 0.010 nan 8.210 nan 0.000 0.441 194 I N 2.985 123.552 120.570 -0.006 0.000 2.710 194 I HA -0.007 4.165 4.170 0.003 0.000 0.286 194 I C 0.261 176.387 176.117 0.014 0.000 1.181 194 I CA 0.537 61.836 61.300 -0.001 0.000 1.430 194 I CB 0.646 38.644 38.000 -0.003 0.000 1.367 194 I HN 0.143 nan 8.210 nan 0.000 0.577 195 T N 5.947 120.511 114.554 0.016 0.000 2.869 195 T HA 0.222 4.574 4.350 0.003 0.000 0.295 195 T C 0.095 174.816 174.700 0.036 0.000 0.987 195 T CA -0.280 61.836 62.100 0.026 0.000 1.109 195 T CB 1.827 70.710 68.868 0.025 0.000 0.932 195 T HN 0.534 nan 8.240 nan 0.000 0.518 196 Q N 1.122 120.945 119.800 0.038 0.000 3.098 196 Q HA 0.330 4.671 4.340 0.003 0.000 0.207 196 Q C -0.248 175.780 176.000 0.047 0.000 1.156 196 Q CA -0.529 55.300 55.803 0.043 0.000 0.413 196 Q CB 0.200 28.958 28.738 0.033 0.000 5.398 196 Q HN 0.702 nan 8.270 nan 0.000 0.298 197 D N 0.418 120.842 120.400 0.039 0.000 2.631 197 D HA -0.138 4.504 4.640 0.003 0.000 0.225 197 D C -0.481 175.845 176.300 0.042 0.000 1.189 197 D CA 1.591 55.614 54.000 0.038 0.000 0.871 197 D CB 0.207 41.026 40.800 0.030 0.000 1.224 197 D HN 0.579 nan 8.370 nan 0.000 0.510 198 N N 0.102 118.828 118.700 0.042 0.000 2.937 198 N HA -0.176 4.565 4.740 0.003 0.000 0.248 198 N C -0.698 174.846 175.510 0.055 0.000 1.069 198 N CA 0.908 53.984 53.050 0.044 0.000 0.822 198 N CB -1.748 36.763 38.487 0.040 0.000 1.122 198 N HN 0.647 nan 8.380 nan 0.000 0.554 199 M N -0.916 118.723 119.600 0.065 0.000 2.036 199 M HA 0.426 4.908 4.480 0.003 0.000 0.337 199 M C -0.107 176.241 176.300 0.080 0.000 1.012 199 M CA -0.592 54.760 55.300 0.086 0.000 0.962 199 M CB 1.461 34.130 32.600 0.115 0.000 1.423 199 M HN -0.162 nan 8.290 nan 0.000 0.405 200 K N 2.320 122.763 120.400 0.072 0.000 2.414 200 K HA 0.319 4.641 4.320 0.003 0.000 0.272 200 K C 0.098 176.733 176.600 0.058 0.000 0.993 200 K CA 0.123 56.443 56.287 0.056 0.000 0.964 200 K CB 0.584 33.114 32.500 0.049 0.000 0.925 200 K HN 0.930 nan 8.250 nan 0.000 0.487 201 S N 0.358 116.078 115.700 0.034 0.000 2.732 201 S HA 0.751 5.223 4.470 0.003 0.000 0.293 201 S C -0.533 174.068 174.600 0.001 0.000 1.159 201 S CA -0.976 57.234 58.200 0.017 0.000 0.847 201 S CB 1.198 64.405 63.200 0.011 0.000 1.169 201 S HN 0.915 nan 8.310 nan 0.000 0.501 202 C N -1.094 118.199 119.300 -0.012 0.000 3.293 202 C HA 0.815 5.277 4.460 0.003 0.000 0.362 202 C C -1.790 173.186 174.990 -0.023 0.000 1.539 202 C CA -0.829 58.176 59.018 -0.023 0.000 1.201 202 C CB 0.797 28.512 27.740 -0.042 0.000 1.770 202 C HN 0.954 nan 8.230 nan 0.000 0.440 203 Q N 0.589 120.371 119.800 -0.029 0.000 2.351 203 Q HA 0.393 4.735 4.340 0.003 0.000 0.273 203 Q C 0.635 176.614 176.000 -0.035 0.000 1.077 203 Q CA -0.976 54.813 55.803 -0.024 0.000 0.843 203 Q CB 1.630 30.357 28.738 -0.019 0.000 1.367 203 Q HN 0.711 nan 8.270 nan 0.000 0.449 204 M N 0.908 120.491 119.600 -0.028 0.000 2.143 204 M HA -0.154 4.328 4.480 0.003 0.000 0.258 204 M C 1.878 178.150 176.300 -0.045 0.000 1.071 204 M CA 2.305 57.585 55.300 -0.032 0.000 1.088 204 M CB -1.281 31.305 32.600 -0.023 0.000 1.360 204 M HN 0.849 nan 8.290 nan 0.000 0.404 205 T N -3.600 110.929 114.554 -0.042 0.000 3.055 205 T HA -0.010 4.341 4.350 0.003 0.000 0.265 205 T C 0.891 175.554 174.700 -0.062 0.000 1.111 205 T CA 0.329 62.401 62.100 -0.047 0.000 1.118 205 T CB -0.805 68.041 68.868 -0.036 0.000 0.909 205 T HN 0.215 nan 8.240 nan 0.000 0.501 206 T N 4.632 119.145 114.554 -0.068 0.000 2.908 206 T HA 0.189 4.541 4.350 0.003 0.000 0.301 206 T C -2.495 172.133 174.700 -0.120 0.000 1.019 206 T CA -0.602 61.448 62.100 -0.084 0.000 1.152 206 T CB 0.561 69.378 68.868 -0.085 0.000 0.966 206 T HN 0.221 nan 8.240 nan 0.000 0.540 207 P HA 0.039 nan 4.420 nan 0.000 0.267 207 P C 1.274 178.440 177.300 -0.223 0.000 1.205 207 P CA -0.309 62.697 63.100 -0.157 0.000 0.765 207 P CB 0.426 32.044 31.700 -0.136 0.000 0.828 208 V N 2.803 122.559 119.914 -0.264 0.000 2.324 208 V HA -0.310 3.811 4.120 0.003 0.000 0.250 208 V C 1.774 177.658 176.094 -0.350 0.000 1.060 208 V CA 2.171 64.254 62.300 -0.362 0.000 1.042 208 V CB -1.832 29.785 31.823 -0.343 0.000 0.650 208 V HN 0.429 nan 8.190 nan 0.000 0.450 209 I N 0.841 121.193 120.570 -0.363 0.000 2.264 209 I HA -0.168 4.004 4.170 0.003 0.000 0.248 209 I C 2.077 177.983 176.117 -0.352 0.000 1.111 209 I CA 1.593 62.615 61.300 -0.463 0.000 1.382 209 I CB -1.409 36.051 38.000 -0.900 0.000 1.060 209 I HN 0.193 nan 8.210 nan 0.000 0.418 210 D N 1.106 121.343 120.400 -0.271 0.000 2.178 210 D HA -0.071 4.571 4.640 0.003 0.000 0.202 210 D C 2.449 178.665 176.300 -0.140 0.000 0.974 210 D CA 1.305 55.206 54.000 -0.166 0.000 0.841 210 D CB 0.061 40.789 40.800 -0.120 0.000 0.953 210 D HN 0.336 nan 8.370 nan 0.000 0.478 211 V N 1.282 121.081 119.914 -0.192 0.000 2.323 211 V HA -0.161 3.961 4.120 0.003 0.000 0.244 211 V C 2.551 178.571 176.094 -0.123 0.000 1.041 211 V CA 0.834 63.029 62.300 -0.175 0.000 1.025 211 V CB -0.278 31.351 31.823 -0.323 0.000 0.656 211 V HN 0.132 nan 8.190 nan 0.000 0.451 212 I N -0.126 120.343 120.570 -0.167 0.000 2.208 212 I HA -0.325 3.846 4.170 0.003 0.000 0.245 212 I C 2.705 178.809 176.117 -0.022 0.000 1.097 212 I CA 1.658 62.921 61.300 -0.061 0.000 1.363 212 I CB -0.417 37.532 38.000 -0.086 0.000 1.051 212 I HN 0.369 nan 8.210 nan 0.000 0.413 213 Q N 0.076 119.839 119.800 -0.061 0.000 2.124 213 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 213 Q C 2.377 178.384 176.000 0.011 0.000 0.977 213 Q CA 1.530 57.323 55.803 -0.017 0.000 0.850 213 Q CB -0.106 28.613 28.738 -0.032 0.000 0.901 213 Q HN 0.541 nan 8.270 nan 0.000 0.429 214 M N 0.092 119.692 119.600 0.000 0.000 2.117 214 M HA -0.190 4.292 4.480 0.003 0.000 0.262 214 M C 2.107 178.437 176.300 0.049 0.000 1.065 214 M CA 1.262 56.576 55.300 0.023 0.000 1.114 214 M CB -0.253 32.356 32.600 0.015 0.000 1.361 214 M HN 0.245 nan 8.290 nan 0.000 0.408 215 L N -0.537 120.722 121.223 0.060 0.000 1.990 215 L HA -0.275 4.067 4.340 0.003 0.000 0.213 215 L C 2.513 179.431 176.870 0.080 0.000 1.072 215 L CA 1.650 56.543 54.840 0.089 0.000 0.755 215 L CB -1.030 41.097 42.059 0.114 0.000 0.889 215 L HN 0.330 nan 8.230 nan 0.000 0.432 216 T N -1.211 113.386 114.554 0.072 0.000 2.520 216 T HA -0.325 4.027 4.350 0.003 0.000 0.258 216 T C 1.604 176.341 174.700 0.062 0.000 1.125 216 T CA 1.666 63.808 62.100 0.070 0.000 1.206 216 T CB -0.336 68.574 68.868 0.070 0.000 0.864 216 T HN 0.334 nan 8.240 nan 0.000 0.400 217 Q N 0.263 120.096 119.800 0.056 0.000 1.880 217 Q HA -0.222 4.120 4.340 0.003 0.000 0.243 217 Q C 2.426 178.456 176.000 0.051 0.000 1.047 217 Q CA 2.184 58.017 55.803 0.051 0.000 0.893 217 Q CB -0.980 27.785 28.738 0.045 0.000 0.999 217 Q HN 0.605 nan 8.270 nan 0.000 0.419 218 G N 0.110 108.941 108.800 0.052 0.000 2.601 218 G HA2 -0.275 3.687 3.960 0.003 0.000 0.214 218 G HA3 -0.275 3.687 3.960 0.003 0.000 0.214 218 G C 0.451 175.386 174.900 0.059 0.000 1.132 218 G CA 0.701 45.834 45.100 0.055 0.000 0.761 218 G HN 0.534 nan 8.290 nan 0.000 0.550 219 R N -1.673 118.864 120.500 0.062 0.000 3.188 219 R HA -0.154 4.188 4.340 0.003 0.000 0.247 219 R C -0.674 175.668 176.300 0.070 0.000 0.918 219 R CA 0.753 56.892 56.100 0.064 0.000 0.629 219 R CB -2.123 28.210 30.300 0.055 0.000 1.087 219 R HN 0.464 nan 8.270 nan 0.000 0.462 220 V N 0.426 120.389 119.914 0.081 0.000 2.962 220 V HA 0.552 4.673 4.120 0.003 0.000 0.313 220 V C 0.778 176.936 176.094 0.106 0.000 1.099 220 V CA 0.136 62.491 62.300 0.092 0.000 0.971 220 V CB 2.475 34.359 31.823 0.100 0.000 1.028 220 V HN 0.436 nan 8.190 nan 0.000 0.430 221 S N 2.375 118.141 115.700 0.111 0.000 2.496 221 S HA 0.132 4.603 4.470 0.003 0.000 0.224 221 S C 0.382 175.065 174.600 0.138 0.000 0.996 221 S CA 0.641 58.911 58.200 0.117 0.000 0.927 221 S CB -0.113 63.151 63.200 0.108 0.000 0.774 221 S HN 1.151 nan 8.310 nan 0.000 0.524 222 S N -0.144 115.659 115.700 0.173 0.000 2.550 222 S HA 0.667 5.139 4.470 0.003 0.000 0.270 222 S C -1.237 173.508 174.600 0.241 0.000 1.145 222 S CA -0.821 57.509 58.200 0.218 0.000 0.852 222 S CB 1.870 65.244 63.200 0.290 0.000 1.119 222 S HN -0.100 nan 8.310 nan 0.000 0.465 223 V N 3.231 123.271 119.914 0.209 0.000 2.443 223 V HA 0.558 4.680 4.120 0.003 0.000 0.293 223 V C -2.306 173.822 176.094 0.057 0.000 1.021 223 V CA -1.860 60.528 62.300 0.147 0.000 0.848 223 V CB 1.730 33.624 31.823 0.118 0.000 0.998 223 V HN 0.862 nan 8.190 nan 0.000 0.424 224 P HA 0.310 nan 4.420 nan 0.000 0.271 224 P C -0.788 176.443 177.300 -0.115 0.000 1.218 224 P CA -0.045 62.902 63.100 -0.257 0.000 0.780 224 P CB 1.344 32.807 31.700 -0.395 0.000 0.901 225 I N 3.553 124.053 120.570 -0.118 0.000 2.355 225 I HA 0.368 4.540 4.170 0.003 0.000 0.288 225 I C 0.832 176.922 176.117 -0.044 0.000 0.999 225 I CA -0.813 60.455 61.300 -0.053 0.000 1.163 225 I CB 0.902 38.886 38.000 -0.027 0.000 1.316 225 I HN 0.260 nan 8.210 nan 0.000 0.454 226 I N 2.020 122.579 120.570 -0.019 0.000 3.436 226 I HA 0.743 4.915 4.170 0.003 0.000 0.296 226 I C -0.912 175.224 176.117 0.031 0.000 1.143 226 I CA -0.876 60.433 61.300 0.014 0.000 1.009 226 I CB 1.662 39.672 38.000 0.017 0.000 1.301 226 I HN 0.430 nan 8.210 nan 0.000 0.503 227 D N -0.711 119.730 120.400 0.069 0.000 2.525 227 D HA 0.288 4.930 4.640 0.003 0.000 0.249 227 D C 0.467 176.806 176.300 0.065 0.000 1.072 227 D CA -0.538 53.498 54.000 0.060 0.000 1.067 227 D CB 0.888 41.729 40.800 0.068 0.000 1.282 227 D HN 0.628 nan 8.370 nan 0.000 0.587 228 E N -0.028 120.201 120.200 0.048 0.000 2.172 228 E HA -0.288 4.064 4.350 0.003 0.000 0.213 228 E C 0.966 177.602 176.600 0.060 0.000 1.051 228 E CA 2.022 58.447 56.400 0.042 0.000 0.860 228 E CB -0.361 29.359 29.700 0.034 0.000 0.755 228 E HN 0.377 nan 8.360 nan 0.000 0.462 229 N N -0.850 117.914 118.700 0.107 0.000 2.031 229 N HA 0.071 4.813 4.740 0.003 0.000 0.226 229 N C 1.198 176.751 175.510 0.072 0.000 1.175 229 N CA 1.372 54.491 53.050 0.116 0.000 0.987 229 N CB -0.504 38.129 38.487 0.243 0.000 1.230 229 N HN 0.305 nan 8.380 nan 0.000 0.452 230 G N -0.895 107.930 108.800 0.042 0.000 4.765 230 G HA2 0.198 4.159 3.960 0.003 0.000 0.276 230 G HA3 0.198 4.159 3.960 0.003 0.000 0.276 230 G C -1.040 173.817 174.900 -0.071 0.000 0.986 230 G CA -0.280 44.801 45.100 -0.033 0.000 0.755 230 G HN 0.185 nan 8.290 nan 0.000 0.391 231 Y N 0.340 120.640 120.300 -0.001 0.000 2.442 231 Y HA 0.363 4.914 4.550 0.003 0.000 0.330 231 Y C 0.608 176.499 175.900 -0.016 0.000 1.129 231 Y CA -0.754 57.345 58.100 -0.003 0.000 1.365 231 Y CB 1.277 39.735 38.460 -0.003 0.000 1.233 231 Y HN 0.065 nan 8.280 nan 0.000 0.529 232 L N 5.367 126.652 121.223 0.103 0.000 2.369 232 L HA 0.095 4.436 4.340 0.003 0.000 0.279 232 L C 0.302 177.194 176.870 0.037 0.000 1.108 232 L CA 0.465 55.319 54.840 0.024 0.000 0.852 232 L CB -0.006 42.047 42.059 -0.011 0.000 1.169 232 L HN 0.647 nan 8.230 nan 0.000 0.452 233 I N 3.650 124.226 120.570 0.010 0.000 2.927 233 I HA 0.221 4.392 4.170 0.003 0.000 0.268 233 I C 0.848 176.964 176.117 -0.002 0.000 1.153 233 I CA 0.569 61.876 61.300 0.011 0.000 1.459 233 I CB -0.998 37.007 38.000 0.009 0.000 1.149 233 I HN 0.739 nan 8.210 nan 0.000 0.443 234 N N -0.834 117.848 118.700 -0.030 0.000 3.405 234 N HA 0.332 5.074 4.740 0.003 0.000 0.292 234 N C -1.744 173.723 175.510 -0.071 0.000 1.456 234 N CA -0.226 52.816 53.050 -0.013 0.000 0.861 234 N CB 1.441 39.943 38.487 0.026 0.000 1.643 234 N HN -0.262 nan 8.380 nan 0.000 0.474 235 V N 1.179 121.080 119.914 -0.021 0.000 2.932 235 V HA 0.415 4.537 4.120 0.003 0.000 0.307 235 V C -1.487 174.630 176.094 0.037 0.000 1.147 235 V CA -0.697 61.578 62.300 -0.043 0.000 0.951 235 V CB 1.811 33.569 31.823 -0.108 0.000 1.031 235 V HN 0.664 nan 8.190 nan 0.000 0.426 236 Y N 2.885 123.166 120.300 -0.032 0.000 2.353 236 Y HA 0.542 5.094 4.550 0.003 0.000 0.340 236 Y C 0.373 176.288 175.900 0.025 0.000 0.972 236 Y CA -0.175 57.910 58.100 -0.026 0.000 1.157 236 Y CB 1.051 39.486 38.460 -0.042 0.000 1.157 236 Y HN 0.700 nan 8.280 nan 0.000 0.495 237 E N 3.806 123.793 120.200 -0.355 0.000 2.204 237 E HA 0.437 4.789 4.350 0.003 0.000 0.276 237 E C 0.466 176.960 176.600 -0.176 0.000 0.974 237 E CA -0.120 56.205 56.400 -0.125 0.000 0.815 237 E CB 1.660 31.338 29.700 -0.035 0.000 1.119 237 E HN 0.855 nan 8.360 nan 0.000 0.393 238 A N 2.532 125.370 122.820 0.029 0.000 1.997 238 A HA -0.279 4.043 4.320 0.003 0.000 0.221 238 A C 1.881 179.478 177.584 0.022 0.000 1.172 238 A CA 1.624 53.705 52.037 0.074 0.000 0.645 238 A CB -0.704 18.365 19.000 0.116 0.000 0.813 238 A HN 0.803 nan 8.150 nan 0.000 0.454 239 Y N 1.396 121.622 120.300 -0.122 0.000 2.207 239 Y HA -0.213 4.339 4.550 0.003 0.000 0.287 239 Y C 1.592 177.365 175.900 -0.212 0.000 1.156 239 Y CA 1.828 59.839 58.100 -0.148 0.000 1.182 239 Y CB -0.238 38.125 38.460 -0.161 0.000 0.979 239 Y HN 0.398 nan 8.280 nan 0.000 0.521 240 D N -0.664 119.478 120.400 -0.429 0.000 2.311 240 D HA -0.157 4.485 4.640 0.003 0.000 0.212 240 D C 2.339 178.419 176.300 -0.367 0.000 0.972 240 D CA 1.046 54.708 54.000 -0.563 0.000 0.887 240 D CB -0.129 40.135 40.800 -0.894 0.000 0.915 240 D HN 0.333 nan 8.370 nan 0.000 0.497 241 V N 1.043 120.818 119.914 -0.231 0.000 2.427 241 V HA -0.213 3.909 4.120 0.003 0.000 0.248 241 V C 2.578 178.555 176.094 -0.195 0.000 1.051 241 V CA 0.970 63.221 62.300 -0.082 0.000 1.048 241 V CB -0.312 31.527 31.823 0.028 0.000 0.666 241 V HN 0.209 nan 8.190 nan 0.000 0.456 242 L N 0.275 121.281 121.223 -0.362 0.000 1.956 242 L HA -0.153 4.188 4.340 0.003 0.000 0.216 242 L C 2.709 179.377 176.870 -0.336 0.000 1.073 242 L CA 2.143 56.716 54.840 -0.446 0.000 0.762 242 L CB -1.522 40.208 42.059 -0.549 0.000 0.889 242 L HN 0.451 nan 8.230 nan 0.000 0.433 243 G N -0.023 108.558 108.800 -0.364 0.000 2.485 243 G HA2 -0.285 3.677 3.960 0.003 0.000 0.221 243 G HA3 -0.285 3.677 3.960 0.003 0.000 0.221 243 G C 1.572 176.380 174.900 -0.153 0.000 1.115 243 G CA 0.728 45.683 45.100 -0.242 0.000 0.751 243 G HN 0.243 nan 8.290 nan 0.000 0.567 244 L N 0.942 122.083 121.223 -0.137 0.000 2.362 244 L HA 0.192 4.534 4.340 0.003 0.000 0.219 244 L C 1.952 178.807 176.870 -0.025 0.000 1.134 244 L CA 1.232 56.037 54.840 -0.058 0.000 0.807 244 L CB 0.005 42.058 42.059 -0.010 0.000 0.927 244 L HN 0.495 nan 8.230 nan 0.000 0.447 245 I N -6.695 113.850 120.570 -0.041 0.000 3.813 245 I HA 0.216 4.388 4.170 0.003 0.000 0.323 245 I C 1.448 177.560 176.117 -0.009 0.000 1.536 245 I CA -0.437 60.872 61.300 0.016 0.000 1.083 245 I CB -0.105 37.935 38.000 0.066 0.000 1.265 245 I HN -0.167 nan 8.210 nan 0.000 0.507 246 K N 3.087 123.455 120.400 -0.053 0.000 2.097 246 K HA -0.262 4.060 4.320 0.003 0.000 0.217 246 K C 1.226 177.814 176.600 -0.019 0.000 0.806 246 K CA 2.710 58.964 56.287 -0.056 0.000 1.017 246 K CB -0.989 31.488 32.500 -0.038 0.000 0.803 246 K HN 0.640 nan 8.250 nan 0.000 0.628 247 G N -0.553 108.259 108.800 0.020 0.000 4.433 247 G HA2 0.459 4.420 3.960 0.003 0.000 0.304 247 G HA3 0.459 4.420 3.960 0.003 0.000 0.304 247 G C -0.296 174.655 174.900 0.085 0.000 1.254 247 G CA 0.472 45.598 45.100 0.044 0.000 0.999 247 G HN 0.728 nan 8.290 nan 0.000 0.576 248 G N 0.179 109.045 108.800 0.109 0.000 3.238 248 G HA2 -0.043 3.919 3.960 0.003 0.000 0.684 248 G HA3 -0.043 3.919 3.960 0.003 0.000 0.684 248 G C -0.643 174.378 174.900 0.200 0.000 1.156 248 G CA -0.568 44.642 45.100 0.183 0.000 1.048 248 G HN 0.579 nan 8.290 nan 0.000 0.462 249 I N 1.261 121.970 120.570 0.233 0.000 3.102 249 I HA 0.656 4.828 4.170 0.003 0.000 0.310 249 I C 0.112 176.436 176.117 0.344 0.000 1.246 249 I CA -1.071 60.360 61.300 0.219 0.000 0.979 249 I CB 2.443 40.513 38.000 0.117 0.000 1.267 249 I HN 0.576 nan 8.210 nan 0.000 0.451 250 Y N 1.992 122.351 120.300 0.098 0.000 2.841 250 Y HA 0.057 4.609 4.550 0.003 0.000 0.316 250 Y C 1.143 177.032 175.900 -0.020 0.000 0.914 250 Y CA -0.034 58.095 58.100 0.049 0.000 1.052 250 Y CB -0.181 38.346 38.460 0.111 0.000 1.439 250 Y HN 0.627 nan 8.280 nan 0.000 0.574 251 N N 1.320 120.016 118.700 -0.005 0.000 2.051 251 N HA -0.165 4.577 4.740 0.003 0.000 0.192 251 N C 0.679 176.108 175.510 -0.136 0.000 1.049 251 N CA 2.274 55.266 53.050 -0.097 0.000 0.845 251 N CB -0.227 38.243 38.487 -0.028 0.000 1.031 251 N HN 0.367 nan 8.380 nan 0.000 0.425 252 D N 0.760 121.114 120.400 -0.077 0.000 2.389 252 D HA -0.116 4.526 4.640 0.003 0.000 0.221 252 D C 1.532 177.758 176.300 -0.123 0.000 0.974 252 D CA 0.166 54.118 54.000 -0.081 0.000 0.923 252 D CB -0.260 40.514 40.800 -0.044 0.000 0.892 252 D HN 0.259 nan 8.370 nan 0.000 0.518 253 L N 0.304 121.420 121.223 -0.178 0.000 2.551 253 L HA -0.046 4.296 4.340 0.003 0.000 0.228 253 L C 1.731 178.445 176.870 -0.260 0.000 1.153 253 L CA 0.815 55.515 54.840 -0.232 0.000 0.851 253 L CB -0.228 41.642 42.059 -0.313 0.000 0.959 253 L HN -0.020 nan 8.230 nan 0.000 0.451 254 S N -2.864 112.701 115.700 -0.225 0.000 2.539 254 S HA 0.271 4.742 4.470 0.003 0.000 0.221 254 S C 0.680 175.198 174.600 -0.137 0.000 0.987 254 S CA -0.492 57.600 58.200 -0.180 0.000 0.929 254 S CB -0.221 62.877 63.200 -0.171 0.000 0.832 254 S HN 0.199 nan 8.310 nan 0.000 0.492 255 L N 2.328 123.472 121.223 -0.133 0.000 2.505 255 L HA 0.469 4.810 4.340 0.003 0.000 0.226 255 L C 0.895 177.692 176.870 -0.122 0.000 1.211 255 L CA -0.670 54.105 54.840 -0.108 0.000 0.828 255 L CB 0.254 42.259 42.059 -0.092 0.000 1.331 255 L HN 0.299 nan 8.230 nan 0.000 0.513 256 S N -1.298 114.340 115.700 -0.103 0.000 2.654 256 S HA 0.316 4.788 4.470 0.003 0.000 0.283 256 S C 1.007 175.531 174.600 -0.127 0.000 1.180 256 S CA -0.503 57.629 58.200 -0.113 0.000 1.021 256 S CB 1.603 64.754 63.200 -0.082 0.000 1.018 256 S HN 0.419 nan 8.310 nan 0.000 0.532 257 V N 0.369 120.186 119.914 -0.162 0.000 2.282 257 V HA -0.056 4.066 4.120 0.003 0.000 0.249 257 V C 2.540 178.601 176.094 -0.055 0.000 1.057 257 V CA 2.164 64.356 62.300 -0.180 0.000 1.032 257 V CB -2.281 29.428 31.823 -0.189 0.000 0.645 257 V HN 1.002 nan 8.190 nan 0.000 0.447 258 G N 0.312 109.084 108.800 -0.048 0.000 2.529 258 G HA2 -0.299 3.662 3.960 0.003 0.000 0.219 258 G HA3 -0.299 3.662 3.960 0.003 0.000 0.219 258 G C 1.441 176.328 174.900 -0.021 0.000 1.177 258 G CA 1.281 46.367 45.100 -0.023 0.000 0.773 258 G HN 0.654 nan 8.290 nan 0.000 0.573 259 E N 0.524 120.703 120.200 -0.036 0.000 2.072 259 E HA 0.087 4.439 4.350 0.003 0.000 0.191 259 E C 2.949 179.533 176.600 -0.027 0.000 0.985 259 E CA 0.660 57.039 56.400 -0.034 0.000 0.801 259 E CB -0.227 29.446 29.700 -0.045 0.000 0.750 259 E HN 0.403 nan 8.360 nan 0.000 0.452 260 A N 1.484 124.288 122.820 -0.027 0.000 1.883 260 A HA -0.191 4.131 4.320 0.003 0.000 0.217 260 A C 2.183 179.787 177.584 0.034 0.000 1.186 260 A CA 1.212 53.251 52.037 0.003 0.000 0.624 260 A CB -0.836 18.169 19.000 0.009 0.000 0.822 260 A HN 0.178 nan 8.150 nan 0.000 0.444 261 L N -0.920 120.337 121.223 0.056 0.000 2.447 261 L HA -0.161 4.181 4.340 0.003 0.000 0.225 261 L C 2.341 179.181 176.870 -0.050 0.000 1.148 261 L CA 0.795 55.638 54.840 0.004 0.000 0.808 261 L CB -0.411 41.661 42.059 0.021 0.000 0.928 261 L HN 0.465 nan 8.230 nan 0.000 0.448 262 M N -1.383 118.199 119.600 -0.030 0.000 2.659 262 M HA -0.080 4.402 4.480 0.003 0.000 0.243 262 M C 1.839 178.113 176.300 -0.043 0.000 1.111 262 M CA 0.924 56.204 55.300 -0.033 0.000 1.070 262 M CB -0.105 32.482 32.600 -0.023 0.000 1.525 262 M HN 0.145 nan 8.290 nan 0.000 0.517 263 R N -0.029 120.435 120.500 -0.059 0.000 2.275 263 R HA 0.087 4.429 4.340 0.003 0.000 0.199 263 R C 0.676 176.920 176.300 -0.094 0.000 0.989 263 R CA -0.006 56.054 56.100 -0.067 0.000 1.016 263 R CB 0.021 30.280 30.300 -0.070 0.000 0.918 263 R HN 0.218 nan 8.270 nan 0.000 0.473 264 R N 1.725 122.146 120.500 -0.132 0.000 2.537 264 R HA -0.052 4.290 4.340 0.003 0.000 0.281 264 R C 0.021 176.280 176.300 -0.069 0.000 0.988 264 R CA 0.299 56.291 56.100 -0.181 0.000 1.077 264 R CB 0.436 30.543 30.300 -0.323 0.000 0.932 264 R HN -0.076 nan 8.270 nan 0.000 0.409 265 S N 2.367 118.049 115.700 -0.029 0.000 2.563 265 S HA -0.056 4.416 4.470 0.003 0.000 0.284 265 S C 0.631 175.281 174.600 0.083 0.000 1.331 265 S CA -0.438 57.781 58.200 0.032 0.000 1.047 265 S CB 0.727 63.959 63.200 0.054 0.000 0.859 265 S HN 0.689 nan 8.310 nan 0.000 0.514 266 D N 1.561 121.997 120.400 0.060 0.000 2.311 266 D HA -0.093 4.549 4.640 0.003 0.000 0.212 266 D C 1.119 177.468 176.300 0.081 0.000 0.972 266 D CA 1.387 55.426 54.000 0.064 0.000 0.887 266 D CB -0.137 40.686 40.800 0.039 0.000 0.915 266 D HN 0.824 nan 8.370 nan 0.000 0.497 267 D N -1.080 119.376 120.400 0.094 0.000 2.340 267 D HA -0.091 4.551 4.640 0.003 0.000 0.217 267 D C 0.387 176.764 176.300 0.128 0.000 1.081 267 D CA -0.577 53.475 54.000 0.086 0.000 0.842 267 D CB -0.876 39.962 40.800 0.064 0.000 0.934 267 D HN 0.016 nan 8.370 nan 0.000 0.511 268 F N 2.811 122.766 119.950 0.008 0.000 2.602 268 F HA 0.068 4.596 4.527 0.003 0.000 0.385 268 F C 1.522 177.325 175.800 0.005 0.000 1.063 268 F CA -0.814 57.192 58.000 0.009 0.000 1.233 268 F CB 0.853 39.857 39.000 0.007 0.000 1.067 268 F HN 0.026 nan 8.300 nan 0.000 0.564 269 E N 4.097 124.018 120.200 -0.466 0.000 2.152 269 E HA 0.321 4.673 4.350 0.003 0.000 0.192 269 E C 1.036 177.230 176.600 -0.676 0.000 0.983 269 E CA 0.540 56.684 56.400 -0.425 0.000 0.818 269 E CB -0.272 29.306 29.700 -0.203 0.000 0.758 269 E HN 0.903 nan 8.360 nan 0.000 0.467 270 G N -0.311 107.633 108.800 -1.426 0.000 2.479 270 G HA2 -0.083 3.879 3.960 0.003 0.000 0.686 270 G HA3 -0.083 3.879 3.960 0.003 0.000 0.686 270 G C -0.873 173.733 174.900 -0.490 0.000 1.295 270 G CA -0.499 44.019 45.100 -0.970 0.000 0.922 270 G HN 0.193 nan 8.290 nan 0.000 0.582 271 V N 0.914 120.740 119.914 -0.145 0.000 2.465 271 V HA 0.541 4.663 4.120 0.003 0.000 0.279 271 V C -0.181 175.918 176.094 0.008 0.000 1.045 271 V CA -0.350 61.997 62.300 0.079 0.000 0.938 271 V CB 1.045 32.965 31.823 0.162 0.000 0.986 271 V HN 0.580 nan 8.190 nan 0.000 0.467 272 Y N 2.763 123.069 120.300 0.010 0.000 2.334 272 Y HA 0.595 5.146 4.550 0.003 0.000 0.328 272 Y C 0.813 176.819 175.900 0.177 0.000 1.130 272 Y CA -0.436 57.678 58.100 0.024 0.000 1.163 272 Y CB 1.911 40.257 38.460 -0.191 0.000 1.207 272 Y HN 0.774 nan 8.280 nan 0.000 0.471 273 T N -0.444 114.323 114.554 0.354 0.000 2.887 273 T HA 0.854 5.205 4.350 0.003 0.000 0.292 273 T C -0.366 174.524 174.700 0.317 0.000 1.087 273 T CA -0.680 61.622 62.100 0.336 0.000 1.009 273 T CB 1.307 70.310 68.868 0.225 0.000 1.203 273 T HN 0.999 nan 8.240 nan 0.000 0.518 274 C N -0.637 118.797 119.300 0.225 0.000 3.266 274 C HA 0.967 5.429 4.460 0.003 0.000 0.369 274 C C -0.141 174.894 174.990 0.075 0.000 1.580 274 C CA -0.130 58.960 59.018 0.121 0.000 1.165 274 C CB 0.940 28.707 27.740 0.045 0.000 1.835 274 C HN 1.411 nan 8.230 nan 0.000 0.433 275 T N -1.902 112.666 114.554 0.024 0.000 2.831 275 T HA 0.521 4.873 4.350 0.003 0.000 0.287 275 T C 0.317 175.009 174.700 -0.013 0.000 1.070 275 T CA -0.649 61.459 62.100 0.014 0.000 1.010 275 T CB 1.500 70.374 68.868 0.010 0.000 1.264 275 T HN 0.815 nan 8.240 nan 0.000 0.532 276 K N 0.211 120.604 120.400 -0.011 0.000 2.280 276 K HA 0.010 4.331 4.320 0.003 0.000 0.202 276 K C 1.423 177.999 176.600 -0.039 0.000 1.047 276 K CA 0.890 57.162 56.287 -0.025 0.000 0.942 276 K CB -0.108 32.383 32.500 -0.015 0.000 0.739 276 K HN 0.386 nan 8.250 nan 0.000 0.457 277 N N 0.995 119.674 118.700 -0.034 0.000 2.336 277 N HA -0.019 4.723 4.740 0.003 0.000 0.189 277 N C -0.406 175.069 175.510 -0.059 0.000 1.113 277 N CA 0.434 53.459 53.050 -0.041 0.000 0.858 277 N CB 0.304 38.773 38.487 -0.029 0.000 0.970 277 N HN 0.184 nan 8.380 nan 0.000 0.471 278 D N 1.167 121.523 120.400 -0.073 0.000 2.313 278 D HA 0.159 4.801 4.640 0.003 0.000 0.247 278 D C 0.172 176.392 176.300 -0.134 0.000 1.094 278 D CA 0.350 54.289 54.000 -0.103 0.000 0.925 278 D CB 1.514 42.241 40.800 -0.121 0.000 1.188 278 D HN -0.074 nan 8.370 nan 0.000 0.430 279 K N 1.525 121.838 120.400 -0.145 0.000 2.123 279 K HA 0.305 4.627 4.320 0.003 0.000 0.259 279 K C 1.247 177.731 176.600 -0.192 0.000 0.960 279 K CA -0.713 55.480 56.287 -0.155 0.000 0.872 279 K CB 1.919 34.341 32.500 -0.130 0.000 1.079 279 K HN 0.220 nan 8.250 nan 0.000 0.440 280 L N 1.275 122.381 121.223 -0.195 0.000 2.261 280 L HA -0.244 4.098 4.340 0.003 0.000 0.216 280 L C 1.958 178.736 176.870 -0.154 0.000 1.114 280 L CA 1.198 55.920 54.840 -0.196 0.000 0.777 280 L CB -0.525 41.424 42.059 -0.183 0.000 0.910 280 L HN 0.731 nan 8.230 nan 0.000 0.440 281 S N -1.024 114.593 115.700 -0.139 0.000 2.351 281 S HA -0.207 4.264 4.470 0.003 0.000 0.220 281 S C 1.952 176.457 174.600 -0.158 0.000 1.035 281 S CA 1.905 60.019 58.200 -0.143 0.000 1.031 281 S CB -0.885 62.199 63.200 -0.194 0.000 0.928 281 S HN 0.370 nan 8.310 nan 0.000 0.433 282 T N 3.001 117.452 114.554 -0.171 0.000 2.720 282 T HA 0.024 4.376 4.350 0.003 0.000 0.268 282 T C 1.788 176.386 174.700 -0.170 0.000 1.037 282 T CA 1.464 63.471 62.100 -0.154 0.000 1.144 282 T CB -0.585 68.197 68.868 -0.144 0.000 0.864 282 T HN 0.331 nan 8.240 nan 0.000 0.444 283 I N 0.200 120.612 120.570 -0.264 0.000 2.179 283 I HA -0.186 3.986 4.170 0.003 0.000 0.242 283 I C 2.497 178.504 176.117 -0.184 0.000 1.088 283 I CA 1.210 62.264 61.300 -0.409 0.000 1.357 283 I CB -0.346 37.309 38.000 -0.575 0.000 1.051 283 I HN 0.213 nan 8.210 nan 0.000 0.409 284 M N 0.588 120.110 119.600 -0.130 0.000 2.159 284 M HA -0.222 4.260 4.480 0.003 0.000 0.263 284 M C 1.756 178.029 176.300 -0.045 0.000 1.063 284 M CA 1.747 57.007 55.300 -0.067 0.000 1.110 284 M CB -0.625 31.941 32.600 -0.056 0.000 1.374 284 M HN 0.105 nan 8.290 nan 0.000 0.411 285 D N -0.205 120.160 120.400 -0.058 0.000 2.133 285 D HA -0.174 4.468 4.640 0.003 0.000 0.195 285 D C 1.599 177.903 176.300 0.007 0.000 0.997 285 D CA 1.109 55.087 54.000 -0.036 0.000 0.840 285 D CB -0.307 40.460 40.800 -0.055 0.000 0.947 285 D HN 0.451 nan 8.370 nan 0.000 0.452 286 N N 0.236 118.956 118.700 0.034 0.000 2.409 286 N HA -0.019 4.723 4.740 0.003 0.000 0.179 286 N C 2.017 177.574 175.510 0.078 0.000 1.032 286 N CA 0.178 53.285 53.050 0.096 0.000 0.898 286 N CB 0.313 38.920 38.487 0.200 0.000 0.971 286 N HN 0.308 nan 8.380 nan 0.000 0.441 287 I N 0.963 121.582 120.570 0.080 0.000 2.439 287 I HA -0.155 4.017 4.170 0.003 0.000 0.251 287 I C 2.653 178.795 176.117 0.041 0.000 1.139 287 I CA 0.577 61.919 61.300 0.070 0.000 1.438 287 I CB -0.117 37.893 38.000 0.017 0.000 1.085 287 I HN 0.057 nan 8.210 nan 0.000 0.427 288 R N 1.997 122.503 120.500 0.011 0.000 2.115 288 R HA -0.127 4.215 4.340 0.003 0.000 0.226 288 R C 1.741 178.070 176.300 0.048 0.000 1.100 288 R CA 1.361 57.466 56.100 0.009 0.000 0.980 288 R CB 0.016 30.311 30.300 -0.009 0.000 0.875 288 R HN 0.314 nan 8.270 nan 0.000 0.445 289 K N -0.480 119.954 120.400 0.056 0.000 2.400 289 K HA 0.196 4.518 4.320 0.003 0.000 0.194 289 K C 0.166 176.814 176.600 0.081 0.000 1.033 289 K CA 0.493 56.820 56.287 0.066 0.000 1.021 289 K CB 0.833 33.374 32.500 0.068 0.000 0.808 289 K HN 0.169 nan 8.250 nan 0.000 0.505 290 A N 0.616 123.489 122.820 0.088 0.000 2.601 290 A HA 0.474 4.796 4.320 0.003 0.000 0.291 290 A C -1.249 176.380 177.584 0.075 0.000 1.075 290 A CA -0.842 51.238 52.037 0.070 0.000 0.671 290 A CB 1.063 20.107 19.000 0.074 0.000 1.277 290 A HN 0.052 nan 8.150 nan 0.000 0.417 291 R N 0.589 121.074 120.500 -0.026 0.000 4.576 291 R HA 0.374 4.716 4.340 0.003 0.000 0.185 291 R C -0.431 175.778 176.300 -0.150 0.000 1.837 291 R CA 0.232 56.203 56.100 -0.216 0.000 1.520 291 R CB -1.042 29.098 30.300 -0.268 0.000 1.403 291 R HN 0.492 nan 8.270 nan 0.000 0.831 292 V N 0.802 120.655 119.914 -0.103 0.000 2.732 292 V HA 0.115 4.237 4.120 0.003 0.000 0.297 292 V C 0.654 176.731 176.094 -0.028 0.000 1.060 292 V CA -0.317 61.816 62.300 -0.279 0.000 1.038 292 V CB 1.547 32.948 31.823 -0.702 0.000 1.003 292 V HN 0.583 nan 8.190 nan 0.000 0.481 293 H N 1.981 120.895 119.070 -0.259 0.000 3.398 293 H HA 0.385 4.942 4.556 0.003 0.000 0.260 293 H C 0.333 175.577 175.328 -0.141 0.000 1.189 293 H CA 0.014 55.988 56.048 -0.124 0.000 1.145 293 H CB 0.480 30.175 29.762 -0.112 0.000 1.599 293 H HN 0.747 nan 8.280 nan 0.000 0.615 294 R N -1.174 119.200 120.500 -0.211 0.000 3.062 294 R HA 0.221 4.562 4.340 0.003 0.000 0.279 294 R C -2.166 173.848 176.300 -0.478 0.000 1.003 294 R CA -0.725 55.233 56.100 -0.238 0.000 0.872 294 R CB 0.125 30.286 30.300 -0.231 0.000 1.280 294 R HN -0.078 nan 8.270 nan 0.000 0.516 295 F N 1.612 121.445 119.950 -0.195 0.000 2.496 295 F HA 0.482 5.011 4.527 0.003 0.000 0.341 295 F C -0.688 174.997 175.800 -0.192 0.000 1.134 295 F CA -0.670 57.276 58.000 -0.089 0.000 0.968 295 F CB 1.619 40.596 39.000 -0.038 0.000 1.205 295 F HN 0.322 nan 8.300 nan 0.000 0.436 296 F N 3.007 123.083 119.950 0.210 0.000 2.467 296 F HA 0.335 4.863 4.527 0.003 0.000 0.362 296 F C 0.297 176.183 175.800 0.143 0.000 1.090 296 F CA -0.481 57.608 58.000 0.148 0.000 1.202 296 F CB 0.783 39.850 39.000 0.111 0.000 1.113 296 F HN 0.017 nan 8.300 nan 0.000 0.541 297 V N 6.020 126.075 119.914 0.235 0.000 2.353 297 V HA 0.266 4.388 4.120 0.003 0.000 0.264 297 V C -0.055 176.124 176.094 0.142 0.000 1.049 297 V CA -0.585 61.807 62.300 0.154 0.000 0.896 297 V CB 0.621 32.495 31.823 0.084 0.000 1.025 297 V HN 0.562 nan 8.190 nan 0.000 0.475 298 V N 2.048 122.035 119.914 0.121 0.000 2.850 298 V HA 0.774 4.896 4.120 0.003 0.000 0.315 298 V C 0.026 176.143 176.094 0.039 0.000 1.064 298 V CA -0.858 61.488 62.300 0.076 0.000 0.979 298 V CB 1.887 33.758 31.823 0.081 0.000 1.039 298 V HN 0.762 nan 8.190 nan 0.000 0.452 299 D N 0.955 121.357 120.400 0.004 0.000 2.469 299 D HA 0.153 4.795 4.640 0.003 0.000 0.278 299 D C 0.798 177.099 176.300 0.001 0.000 1.231 299 D CA -0.000 53.996 54.000 -0.006 0.000 1.075 299 D CB 0.036 40.817 40.800 -0.032 0.000 1.121 299 D HN 0.556 nan 8.370 nan 0.000 0.571 300 D N -0.903 119.496 120.400 -0.002 0.000 2.158 300 D HA -0.126 4.516 4.640 0.003 0.000 0.197 300 D C 1.850 178.165 176.300 0.026 0.000 0.995 300 D CA 1.366 55.372 54.000 0.011 0.000 0.846 300 D CB -0.133 40.671 40.800 0.007 0.000 0.941 300 D HN 0.226 nan 8.370 nan 0.000 0.456 301 V N -0.865 119.058 119.914 0.016 0.000 3.590 301 V HA 0.323 4.444 4.120 0.003 0.000 0.265 301 V C 1.525 177.685 176.094 0.110 0.000 1.239 301 V CA 0.541 62.886 62.300 0.075 0.000 1.117 301 V CB 0.322 32.198 31.823 0.088 0.000 0.818 301 V HN 0.369 nan 8.190 nan 0.000 0.451 302 G N 1.205 110.016 108.800 0.020 0.000 2.181 302 G HA2 -0.161 3.801 3.960 0.003 0.000 0.152 302 G HA3 -0.161 3.801 3.960 0.003 0.000 0.152 302 G C -0.063 174.793 174.900 -0.073 0.000 1.026 302 G CA -0.641 44.490 45.100 0.052 0.000 0.699 302 G HN 0.422 nan 8.290 nan 0.000 0.497 303 R N -0.222 120.161 120.500 -0.195 0.000 2.346 303 R HA 0.526 4.868 4.340 0.003 0.000 0.311 303 R C 0.248 176.499 176.300 -0.080 0.000 0.983 303 R CA -1.009 54.942 56.100 -0.247 0.000 0.880 303 R CB 1.897 31.983 30.300 -0.356 0.000 1.100 303 R HN 0.288 nan 8.270 nan 0.000 0.453 304 L N 3.780 124.982 121.223 -0.036 0.000 2.584 304 L HA -0.069 4.273 4.340 0.003 0.000 0.272 304 L C 0.464 177.356 176.870 0.038 0.000 1.195 304 L CA 0.708 55.569 54.840 0.036 0.000 0.920 304 L CB 0.756 42.839 42.059 0.041 0.000 1.173 304 L HN 0.532 nan 8.230 nan 0.000 0.489 305 V N 4.624 124.578 119.914 0.067 0.000 2.806 305 V HA 0.551 4.673 4.120 0.003 0.000 0.239 305 V C 1.057 177.196 176.094 0.076 0.000 1.113 305 V CA 0.952 63.283 62.300 0.051 0.000 1.137 305 V CB 0.128 31.973 31.823 0.037 0.000 0.865 305 V HN 0.996 nan 8.190 nan 0.000 0.482 306 G N -0.607 108.261 108.800 0.112 0.000 2.588 306 G HA2 0.552 4.514 3.960 0.003 0.000 0.281 306 G HA3 0.552 4.514 3.960 0.003 0.000 0.281 306 G C -1.868 173.111 174.900 0.131 0.000 1.223 306 G CA 0.253 45.420 45.100 0.112 0.000 0.871 306 G HN 0.185 nan 8.290 nan 0.000 0.492 307 V N -0.286 119.648 119.914 0.032 0.000 2.932 307 V HA 0.685 4.807 4.120 0.003 0.000 0.307 307 V C -1.478 174.571 176.094 -0.076 0.000 1.147 307 V CA -0.654 61.576 62.300 -0.116 0.000 0.951 307 V CB 1.886 33.583 31.823 -0.209 0.000 1.031 307 V HN 0.842 nan 8.190 nan 0.000 0.426 308 L N 2.833 124.007 121.223 -0.081 0.000 2.345 308 L HA 0.747 5.088 4.340 0.003 0.000 0.274 308 L C 0.171 177.046 176.870 0.008 0.000 0.999 308 L CA 0.561 55.397 54.840 -0.007 0.000 0.849 308 L CB 1.469 43.547 42.059 0.031 0.000 1.220 308 L HN 0.860 nan 8.230 nan 0.000 0.422 309 T N 4.510 119.059 114.554 -0.007 0.000 2.847 309 T HA 0.317 4.668 4.350 0.003 0.000 0.279 309 T C 1.662 176.380 174.700 0.030 0.000 0.984 309 T CA -0.510 61.589 62.100 -0.001 0.000 0.988 309 T CB 1.061 69.926 68.868 -0.004 0.000 1.040 309 T HN 0.527 nan 8.240 nan 0.000 0.528 310 L N 0.736 121.970 121.223 0.019 0.000 2.046 310 L HA -0.114 4.228 4.340 0.003 0.000 0.208 310 L C 2.819 179.694 176.870 0.008 0.000 1.077 310 L CA 1.140 55.986 54.840 0.009 0.000 0.747 310 L CB -0.695 41.343 42.059 -0.036 0.000 0.896 310 L HN 0.630 nan 8.230 nan 0.000 0.432 311 S N -0.111 115.594 115.700 0.009 0.000 2.353 311 S HA -0.209 4.262 4.470 0.003 0.000 0.222 311 S C 1.554 176.165 174.600 0.020 0.000 1.035 311 S CA 1.574 59.780 58.200 0.009 0.000 1.025 311 S CB -0.302 62.907 63.200 0.014 0.000 0.902 311 S HN 0.450 nan 8.310 nan 0.000 0.440 312 D N 1.222 121.638 120.400 0.027 0.000 2.104 312 D HA -0.081 4.560 4.640 0.003 0.000 0.194 312 D C 1.889 178.231 176.300 0.069 0.000 0.994 312 D CA 1.004 55.029 54.000 0.042 0.000 0.830 312 D CB -0.379 40.438 40.800 0.028 0.000 0.959 312 D HN 0.378 nan 8.370 nan 0.000 0.452 313 I N 0.290 120.891 120.570 0.051 0.000 2.202 313 I HA -0.229 3.943 4.170 0.003 0.000 0.242 313 I C 2.400 178.574 176.117 0.095 0.000 1.091 313 I CA 0.447 61.787 61.300 0.067 0.000 1.368 313 I CB -0.166 37.851 38.000 0.029 0.000 1.058 313 I HN 0.002 nan 8.210 nan 0.000 0.410 314 L N 1.283 122.530 121.223 0.040 0.000 2.046 314 L HA -0.214 4.128 4.340 0.003 0.000 0.208 314 L C 2.443 179.311 176.870 -0.003 0.000 1.077 314 L CA 1.887 56.731 54.840 0.006 0.000 0.747 314 L CB -0.775 41.265 42.059 -0.031 0.000 0.896 314 L HN 0.112 nan 8.230 nan 0.000 0.432 315 K N -1.935 118.472 120.400 0.013 0.000 2.097 315 K HA -0.266 4.056 4.320 0.003 0.000 0.206 315 K C 2.273 178.885 176.600 0.020 0.000 1.049 315 K CA 1.721 58.009 56.287 0.001 0.000 0.933 315 K CB -0.386 32.126 32.500 0.020 0.000 0.717 315 K HN 0.435 nan 8.250 nan 0.000 0.442 316 Y N 1.075 121.369 120.300 -0.011 0.000 2.163 316 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 316 Y C 1.755 177.664 175.900 0.014 0.000 1.136 316 Y CA 1.293 59.395 58.100 0.002 0.000 1.147 316 Y CB -0.015 38.443 38.460 -0.003 0.000 0.987 316 Y HN -0.008 nan 8.280 nan 0.000 0.509 317 I N 0.341 120.943 120.570 0.053 0.000 2.454 317 I HA -0.270 3.902 4.170 0.003 0.000 0.254 317 I C 2.008 178.107 176.117 -0.031 0.000 1.156 317 I CA 1.408 62.721 61.300 0.021 0.000 1.433 317 I CB -1.015 37.045 38.000 0.100 0.000 1.082 317 I HN 0.421 nan 8.210 nan 0.000 0.432 318 L N -0.817 120.372 121.223 -0.057 0.000 2.269 318 L HA 0.038 4.379 4.340 0.003 0.000 0.200 318 L C 1.993 178.899 176.870 0.060 0.000 1.069 318 L CA 0.696 55.536 54.840 -0.000 0.000 0.804 318 L CB -0.204 41.692 42.059 -0.272 0.000 0.987 318 L HN 0.094 nan 8.230 nan 0.000 0.468 319 L N -0.703 120.496 121.223 -0.040 0.000 2.664 319 L HA 0.432 4.774 4.340 0.003 0.000 0.233 319 L C 0.919 177.720 176.870 -0.114 0.000 1.113 319 L CA 0.089 54.914 54.840 -0.024 0.000 0.896 319 L CB 0.040 42.095 42.059 -0.006 0.000 1.163 319 L HN 0.303 nan 8.230 nan 0.000 0.497 320 G N 0.511 109.139 108.800 -0.287 0.000 2.829 320 G HA2 -0.241 3.721 3.960 0.003 0.000 0.628 320 G HA3 -0.241 3.721 3.960 0.003 0.000 0.628 320 G C -0.218 174.530 174.900 -0.253 0.000 1.412 320 G CA -0.171 44.640 45.100 -0.482 0.000 0.864 320 G HN 0.115 nan 8.290 nan 0.000 0.544 321 S N 0.000 115.643 115.700 -0.096 0.000 2.498 321 S HA 0.000 4.472 4.470 0.003 0.000 0.327 321 S CA 0.000 58.297 58.200 0.161 0.000 1.107 321 S CB 0.000 63.379 63.200 0.298 0.000 0.593 321 S HN 0.000 nan 8.310 nan 0.000 0.517