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 3b5q_1_A DATA FIRST_RESID 14 DATA SEQUENCE EKPNFLIIQC DHLTQRVVGA YGQTQGCTLP IDEVASRGVI FSNAYVGCPL DATA SEQUENCE SQPSRAALWS GXXPHQTNVR SNSSEPVNTR LPENVPTLGS LFSESGYEAV DATA SEQUENCE HFGKTHDXGS LRGFKHKEPV AKPFTDPEFP VNNDSFLDVG TCEDAVAYLS DATA SEQUENCE NPPKEPFICI ADFQNPHNIC GFIGENAGVH TDRPISGPLP ELPDNFDVED DATA SEQUENCE WSNIPTPVQY ICCSHRRXTQ AAHWNEENYR HYIAAFQHYT KXVSKQVDSV DATA SEQUENCE LKALYSTPAG RNTIVVIXAD HGDGXASHRX VTKHISFYDE XTNVPFIFAG DATA SEQUENCE PGIKQQKKPV DHLLTQPTLD LLPTLCDLAG IAVPAEKAGI SLAPTLRGEK DATA SEQUENCE QKKSHPYVVS EWHSEYEYVT TPGRXVRGPR YKYTHYLEGN GEELYDXKKD DATA SEQUENCE PGERKNLAKD PKYSKILAEH RALLDDYITR SKDDYRSLKV DADPRCRNHT DATA SEQUENCE PGYPSHEGPG AREI 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.596 176.600 -0.007 0.000 1.382 14 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 14 E CB 0.000 nan 29.700 nan 0.000 0.812 15 K N 2.212 122.605 120.400 -0.012 0.000 2.382 15 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 15 K C -2.228 174.375 176.600 0.005 0.000 1.009 15 K CA -1.015 55.285 56.287 0.022 0.000 0.970 15 K CB 1.000 33.502 32.500 0.003 0.000 0.934 15 K HN 0.341 nan 8.250 nan 0.000 0.479 16 P HA 0.085 nan 4.420 nan 0.000 0.277 16 P C -0.862 176.350 177.300 -0.146 0.000 1.240 16 P CA -0.453 62.566 63.100 -0.134 0.000 0.798 16 P CB 0.617 32.151 31.700 -0.276 0.000 0.979 17 N N 1.169 119.648 118.700 -0.368 0.000 2.463 17 N HA 0.403 5.143 4.740 -0.000 0.000 0.270 17 N C -0.523 174.608 175.510 -0.631 0.000 1.205 17 N CA 0.208 52.931 53.050 -0.546 0.000 0.974 17 N CB 0.282 38.078 38.487 -1.151 0.000 1.197 17 N HN 0.331 nan 8.380 nan 0.000 0.504 18 F N 0.151 120.001 119.950 -0.166 0.000 2.565 18 F HA 0.428 4.955 4.527 -0.000 0.000 0.313 18 F C -0.388 175.491 175.800 0.132 0.000 1.091 18 F CA -0.965 57.045 58.000 0.017 0.000 0.915 18 F CB 1.542 40.552 39.000 0.017 0.000 1.208 18 F HN 0.119 nan 8.300 nan 0.000 0.453 19 L N 5.038 126.443 121.223 0.304 0.000 2.415 19 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 19 L C -1.276 175.716 176.870 0.203 0.000 0.984 19 L CA -0.462 54.544 54.840 0.278 0.000 0.853 19 L CB 0.866 43.065 42.059 0.233 0.000 1.215 19 L HN 0.480 nan 8.230 nan 0.000 0.419 20 I N 6.377 127.053 120.570 0.176 0.000 2.312 20 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 20 I C -0.380 175.815 176.117 0.130 0.000 1.008 20 I CA -0.357 61.034 61.300 0.151 0.000 1.226 20 I CB 1.063 39.178 38.000 0.192 0.000 1.371 20 I HN 0.500 nan 8.210 nan 0.000 0.468 21 I N 6.544 127.196 120.570 0.136 0.000 2.330 21 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 21 I C -0.141 176.080 176.117 0.172 0.000 1.001 21 I CA -0.279 61.119 61.300 0.164 0.000 1.193 21 I CB 1.412 39.534 38.000 0.203 0.000 1.345 21 I HN 0.617 nan 8.210 nan 0.000 0.461 22 Q N 5.704 125.610 119.800 0.177 0.000 2.365 22 Q HA 0.584 4.924 4.340 -0.000 0.000 0.269 22 Q C -1.720 174.395 176.000 0.192 0.000 1.061 22 Q CA -0.564 55.337 55.803 0.163 0.000 0.816 22 Q CB 2.432 31.268 28.738 0.164 0.000 1.325 22 Q HN 0.716 nan 8.270 nan 0.000 0.446 23 C N 2.498 121.889 119.300 0.152 0.000 2.498 23 C HA 0.385 4.845 4.460 -0.000 0.000 0.316 23 C C -0.593 174.452 174.990 0.092 0.000 1.209 23 C CA -0.775 58.335 59.018 0.154 0.000 1.518 23 C CB 1.276 29.087 27.740 0.119 0.000 2.147 23 C HN 0.882 nan 8.230 nan 0.000 0.483 24 D N 0.768 121.241 120.400 0.121 0.000 2.317 24 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 24 D C 0.865 177.314 176.300 0.248 0.000 1.174 24 D CA 0.824 54.895 54.000 0.118 0.000 0.866 24 D CB 0.179 41.102 40.800 0.205 0.000 1.127 24 D HN 0.832 nan 8.370 nan 0.000 0.467 25 H N 0.574 119.561 119.070 -0.138 0.000 3.844 25 H HA -0.205 4.351 4.556 -0.000 0.000 0.156 25 H C 0.074 175.539 175.328 0.228 0.000 0.843 25 H CA -0.013 56.105 56.048 0.116 0.000 1.249 25 H CB -1.034 28.925 29.762 0.329 0.000 0.886 25 H HN 0.320 nan 8.280 nan 0.000 0.444 26 L N 3.603 124.943 121.223 0.196 0.000 2.499 26 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 26 L C 1.017 177.988 176.870 0.167 0.000 1.195 26 L CA 1.177 56.121 54.840 0.174 0.000 0.882 26 L CB 0.766 42.874 42.059 0.081 0.000 1.133 26 L HN 0.294 nan 8.230 nan 0.000 0.483 27 T N 0.608 115.295 114.554 0.220 0.000 2.932 27 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 27 T C 0.620 175.329 174.700 0.014 0.000 1.039 27 T CA -0.739 61.430 62.100 0.116 0.000 1.024 27 T CB 1.383 70.348 68.868 0.161 0.000 1.090 27 T HN 0.669 nan 8.240 nan 0.000 0.496 28 Q N 0.193 119.900 119.800 -0.156 0.000 2.050 28 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 28 Q C 2.396 178.335 176.000 -0.101 0.000 0.980 28 Q CA 1.286 56.858 55.803 -0.386 0.000 0.840 28 Q CB -0.153 28.164 28.738 -0.702 0.000 0.898 28 Q HN 0.702 nan 8.270 nan 0.000 0.424 29 R N 0.355 120.838 120.500 -0.029 0.000 2.117 29 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 29 R C 2.079 178.435 176.300 0.093 0.000 1.143 29 R CA 1.225 57.351 56.100 0.042 0.000 0.968 29 R CB -0.201 30.118 30.300 0.032 0.000 0.863 29 R HN 0.144 nan 8.270 nan 0.000 0.444 30 V N 0.329 120.323 119.914 0.133 0.000 2.951 30 V HA 0.031 4.151 4.120 -0.000 0.000 0.255 30 V C 0.239 176.401 176.094 0.113 0.000 1.088 30 V CA 0.590 62.980 62.300 0.150 0.000 1.109 30 V CB 0.584 32.558 31.823 0.253 0.000 0.724 30 V HN 0.026 nan 8.190 nan 0.000 0.471 31 V N 1.451 121.447 119.914 0.136 0.000 2.427 31 V HA 0.338 4.458 4.120 -0.000 0.000 0.268 31 V C 1.742 177.949 176.094 0.188 0.000 1.046 31 V CA 0.722 63.122 62.300 0.167 0.000 0.970 31 V CB 0.371 32.341 31.823 0.247 0.000 1.001 31 V HN 0.417 nan 8.190 nan 0.000 0.476 32 G N 4.052 112.919 108.800 0.112 0.000 2.442 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 32 G C 1.642 176.584 174.900 0.069 0.000 1.141 32 G CA 1.006 46.153 45.100 0.078 0.000 0.763 32 G HN 0.891 nan 8.290 nan 0.000 0.554 33 A N 0.107 122.959 122.820 0.052 0.000 1.958 33 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 33 A C 2.100 179.604 177.584 -0.133 0.000 1.178 33 A CA 1.548 53.552 52.037 -0.056 0.000 0.642 33 A CB -0.608 18.326 19.000 -0.110 0.000 0.816 33 A HN 0.480 nan 8.150 nan 0.000 0.453 34 Y N -1.114 119.208 120.300 0.037 0.000 2.529 34 Y HA 0.313 4.863 4.550 -0.000 0.000 0.290 34 Y C 1.908 177.827 175.900 0.032 0.000 1.177 34 Y CA 0.544 58.667 58.100 0.039 0.000 1.305 34 Y CB 0.014 38.505 38.460 0.050 0.000 1.047 34 Y HN 0.481 nan 8.280 nan 0.000 0.522 35 G N -0.550 108.329 108.800 0.132 0.000 2.157 35 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.248 35 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.248 35 G C 1.047 175.994 174.900 0.077 0.000 0.979 35 G CA 0.557 45.706 45.100 0.081 0.000 0.650 35 G HN 0.327 nan 8.290 nan 0.000 0.529 36 Q N -0.405 119.451 119.800 0.093 0.000 2.394 36 Q HA 0.178 4.518 4.340 -0.000 0.000 0.218 36 Q C 0.695 176.727 176.000 0.053 0.000 0.907 36 Q CA 1.296 57.139 55.803 0.067 0.000 0.919 36 Q CB 0.549 29.327 28.738 0.067 0.000 1.051 36 Q HN 0.479 nan 8.270 nan 0.000 0.538 37 T N 1.336 115.927 114.554 0.061 0.000 2.848 37 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 37 T C -0.488 174.236 174.700 0.040 0.000 0.995 37 T CA -0.334 61.794 62.100 0.047 0.000 0.970 37 T CB 1.715 70.618 68.868 0.058 0.000 0.976 37 T HN 0.200 nan 8.240 nan 0.000 0.441 38 Q N 0.364 120.179 119.800 0.024 0.000 2.226 38 Q HA 0.686 5.026 4.340 -0.000 0.000 0.256 38 Q C 1.128 177.132 176.000 0.007 0.000 0.962 38 Q CA -0.379 55.434 55.803 0.016 0.000 0.887 38 Q CB 0.959 29.703 28.738 0.010 0.000 1.282 38 Q HN 1.714 nan 8.270 nan 0.000 0.449 39 G N -1.356 107.445 108.800 0.001 0.000 2.175 39 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 39 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 39 G C 1.043 175.929 174.900 -0.024 0.000 0.982 39 G CA 0.708 45.801 45.100 -0.011 0.000 0.641 39 G HN 1.213 nan 8.290 nan 0.000 0.527 40 C N 0.340 119.627 119.300 -0.022 0.000 2.791 40 C HA 0.510 4.970 4.460 -0.000 0.000 0.288 40 C C 1.911 176.870 174.990 -0.052 0.000 1.271 40 C CA 1.682 60.672 59.018 -0.047 0.000 1.726 40 C CB -0.142 27.574 27.740 -0.040 0.000 2.145 40 C HN 1.018 nan 8.230 nan 0.000 0.572 41 T N -2.688 111.853 114.554 -0.023 0.000 3.748 41 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 41 T C 0.787 175.484 174.700 -0.005 0.000 0.977 41 T CA -0.149 61.942 62.100 -0.016 0.000 1.056 41 T CB -0.338 68.540 68.868 0.015 0.000 1.138 41 T HN 0.018 nan 8.240 nan 0.000 0.498 42 L N 2.218 123.433 121.223 -0.014 0.000 2.021 42 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 42 L C -0.994 175.875 176.870 -0.003 0.000 1.074 42 L CA 1.872 56.708 54.840 -0.008 0.000 0.760 42 L CB -1.262 40.789 42.059 -0.014 0.000 0.889 42 L HN 0.209 nan 8.230 nan 0.000 0.433 43 P HA -0.116 nan 4.420 nan 0.000 0.220 43 P C 2.082 179.397 177.300 0.025 0.000 1.148 43 P CA 1.453 64.558 63.100 0.008 0.000 0.803 43 P CB 0.010 31.709 31.700 -0.001 0.000 0.782 44 I N -0.600 119.984 120.570 0.024 0.000 2.406 44 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 44 I C 1.511 177.652 176.117 0.039 0.000 1.122 44 I CA 1.236 62.562 61.300 0.043 0.000 1.431 44 I CB -0.539 37.493 38.000 0.054 0.000 1.087 44 I HN -0.103 nan 8.210 nan 0.000 0.424 45 D N 0.785 121.200 120.400 0.026 0.000 2.178 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 45 D C 2.067 178.368 176.300 0.002 0.000 0.974 45 D CA 0.888 54.895 54.000 0.011 0.000 0.841 45 D CB -0.165 40.639 40.800 0.007 0.000 0.953 45 D HN 0.311 nan 8.370 nan 0.000 0.478 46 E N 0.425 120.629 120.200 0.007 0.000 2.107 46 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 46 E C 2.369 178.975 176.600 0.010 0.000 0.982 46 E CA 0.273 56.674 56.400 0.001 0.000 0.809 46 E CB 0.004 29.703 29.700 -0.002 0.000 0.756 46 E HN 0.136 nan 8.360 nan 0.000 0.459 47 V N 1.754 121.688 119.914 0.034 0.000 2.295 47 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 47 V C 2.504 178.618 176.094 0.034 0.000 1.049 47 V CA 1.909 64.241 62.300 0.053 0.000 1.024 47 V CB -0.873 30.999 31.823 0.082 0.000 0.648 47 V HN 0.249 nan 8.190 nan 0.000 0.447 48 A N -0.281 122.549 122.820 0.018 0.000 1.892 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 48 A C 2.458 180.024 177.584 -0.029 0.000 1.188 48 A CA 2.449 54.479 52.037 -0.011 0.000 0.631 48 A CB -0.869 18.108 19.000 -0.038 0.000 0.822 48 A HN 0.527 nan 8.150 nan 0.000 0.447 49 S N -0.427 115.257 115.700 -0.026 0.000 2.419 49 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 49 S C 1.814 176.400 174.600 -0.023 0.000 1.019 49 S CA 1.351 59.533 58.200 -0.030 0.000 0.982 49 S CB -0.300 62.884 63.200 -0.026 0.000 0.789 49 S HN 0.616 nan 8.310 nan 0.000 0.490 50 R N 0.571 121.065 120.500 -0.011 0.000 2.299 50 R HA 0.178 4.518 4.340 -0.000 0.000 0.197 50 R C 1.206 177.509 176.300 0.005 0.000 0.971 50 R CA 0.485 56.582 56.100 -0.005 0.000 1.030 50 R CB 0.126 30.427 30.300 0.002 0.000 0.932 50 R HN 0.405 nan 8.270 nan 0.000 0.477 51 G N -0.350 108.450 108.800 0.001 0.000 3.039 51 G HA2 0.438 4.398 3.960 -0.000 0.000 0.202 51 G HA3 0.438 4.398 3.960 -0.000 0.000 0.202 51 G C -1.336 173.546 174.900 -0.030 0.000 1.151 51 G CA -0.347 44.760 45.100 0.013 0.000 0.836 51 G HN -0.072 nan 8.290 nan 0.000 0.598 52 V N 1.208 121.102 119.914 -0.033 0.000 2.735 52 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 52 V C -0.455 175.535 176.094 -0.174 0.000 1.061 52 V CA -0.648 61.557 62.300 -0.158 0.000 0.913 52 V CB 1.588 33.263 31.823 -0.248 0.000 1.005 52 V HN 0.861 nan 8.190 nan 0.000 0.428 53 I N 0.618 121.008 120.570 -0.300 0.000 2.545 53 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 53 I C -1.591 174.323 176.117 -0.337 0.000 1.040 53 I CA -0.511 60.651 61.300 -0.231 0.000 1.068 53 I CB 2.107 39.913 38.000 -0.324 0.000 1.251 53 I HN 0.427 nan 8.210 nan 0.000 0.424 54 F N 3.794 123.862 119.950 0.196 0.000 2.408 54 F HA 0.397 4.924 4.527 -0.000 0.000 0.344 54 F C 1.467 177.486 175.800 0.365 0.000 1.112 54 F CA -0.207 57.943 58.000 0.250 0.000 1.096 54 F CB 1.951 41.150 39.000 0.332 0.000 1.129 54 F HN 0.538 nan 8.300 nan 0.000 0.486 55 S N 0.955 116.909 115.700 0.423 0.000 2.446 55 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 55 S C 0.332 175.092 174.600 0.267 0.000 1.016 55 S CA 0.371 58.807 58.200 0.393 0.000 0.943 55 S CB -0.127 63.232 63.200 0.264 0.000 0.786 55 S HN 0.522 nan 8.310 nan 0.000 0.508 56 N N 1.941 120.811 118.700 0.283 0.000 2.626 56 N HA 0.499 5.239 4.740 -0.000 0.000 0.242 56 N C -1.274 174.356 175.510 0.199 0.000 1.005 56 N CA 0.027 53.212 53.050 0.225 0.000 0.905 56 N CB 1.530 40.211 38.487 0.324 0.000 1.128 56 N HN 0.164 nan 8.380 nan 0.000 0.512 57 A N 2.811 125.616 122.820 -0.026 0.000 2.893 57 A HA 0.371 4.691 4.320 -0.000 0.000 0.333 57 A C -1.256 176.180 177.584 -0.247 0.000 1.152 57 A CA -0.540 51.465 52.037 -0.054 0.000 0.782 57 A CB 0.034 19.075 19.000 0.068 0.000 1.108 57 A HN 0.453 nan 8.150 nan 0.000 0.469 58 Y N 0.937 121.174 120.300 -0.105 0.000 2.313 58 Y HA 0.410 4.960 4.550 -0.000 0.000 0.332 58 Y C 0.844 176.650 175.900 -0.157 0.000 1.071 58 Y CA -0.391 57.646 58.100 -0.106 0.000 1.169 58 Y CB 1.567 39.972 38.460 -0.092 0.000 1.192 58 Y HN 0.541 nan 8.280 nan 0.000 0.487 59 V N 0.364 120.275 119.914 -0.005 0.000 2.686 59 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 59 V C 1.034 177.123 176.094 -0.009 0.000 1.057 59 V CA -0.178 62.091 62.300 -0.052 0.000 1.012 59 V CB 1.218 33.014 31.823 -0.045 0.000 1.006 59 V HN 0.981 nan 8.190 nan 0.000 0.477 60 G N 1.358 110.124 108.800 -0.056 0.000 2.625 60 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 60 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 60 G C 0.401 175.306 174.900 0.008 0.000 1.132 60 G CA 0.957 46.028 45.100 -0.049 0.000 0.782 60 G HN 1.219 nan 8.290 nan 0.000 0.538 61 C N 0.067 119.392 119.300 0.041 0.000 3.094 61 C HA 0.462 4.922 4.460 -0.000 0.000 0.414 61 C C -2.611 172.438 174.990 0.098 0.000 0.993 61 C CA -1.416 57.661 59.018 0.098 0.000 1.217 61 C CB 1.967 29.714 27.740 0.012 0.000 1.603 61 C HN 0.088 nan 8.230 nan 0.000 0.564 62 P HA 0.352 nan 4.420 nan 0.000 0.218 62 P C -0.751 176.460 177.300 -0.149 0.000 1.793 62 P CA 0.188 63.297 63.100 0.016 0.000 0.941 62 P CB -0.102 31.591 31.700 -0.011 0.000 1.919 63 L N -0.590 120.556 121.223 -0.127 0.000 2.556 63 L HA 0.330 4.670 4.340 -0.000 0.000 0.257 63 L C 1.462 178.336 176.870 0.006 0.000 0.955 63 L CA -0.281 54.467 54.840 -0.154 0.000 0.850 63 L CB 1.662 43.673 42.059 -0.079 0.000 1.398 63 L HN -0.215 nan 8.230 nan 0.000 0.412 64 S N 1.178 116.956 115.700 0.131 0.000 2.351 64 S HA -0.194 4.275 4.470 -0.000 0.000 0.220 64 S C 1.445 175.994 174.600 -0.084 0.000 1.035 64 S CA 2.225 60.550 58.200 0.210 0.000 1.031 64 S CB -0.072 63.384 63.200 0.427 0.000 0.928 64 S HN 0.769 nan 8.310 nan 0.000 0.433 65 Q N 0.440 120.022 119.800 -0.364 0.000 2.049 65 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 65 Q C -0.829 175.006 176.000 -0.276 0.000 0.971 65 Q CA 1.321 56.796 55.803 -0.547 0.000 0.833 65 Q CB -0.616 27.695 28.738 -0.711 0.000 0.896 65 Q HN 0.457 nan 8.270 nan 0.000 0.434 66 P HA -0.146 nan 4.420 nan 0.000 0.215 66 P C 1.319 178.533 177.300 -0.143 0.000 1.157 66 P CA 1.597 64.591 63.100 -0.176 0.000 0.868 66 P CB -0.155 31.434 31.700 -0.185 0.000 0.788 67 S N -0.834 114.799 115.700 -0.113 0.000 2.370 67 S HA -0.191 4.278 4.470 -0.000 0.000 0.226 67 S C 2.006 176.482 174.600 -0.207 0.000 1.033 67 S CA 1.293 59.421 58.200 -0.119 0.000 1.011 67 S CB -0.523 62.652 63.200 -0.043 0.000 0.852 67 S HN -0.021 nan 8.310 nan 0.000 0.457 68 R N 0.584 120.968 120.500 -0.193 0.000 2.073 68 R HA 0.113 4.453 4.340 -0.000 0.000 0.229 68 R C 2.763 178.952 176.300 -0.185 0.000 1.120 68 R CA 1.121 57.068 56.100 -0.255 0.000 0.967 68 R CB -0.690 29.576 30.300 -0.057 0.000 0.862 68 R HN 0.485 nan 8.270 nan 0.000 0.436 69 A N 1.527 124.283 122.820 -0.107 0.000 1.884 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 69 A C 2.384 179.919 177.584 -0.082 0.000 1.197 69 A CA 2.152 54.150 52.037 -0.064 0.000 0.637 69 A CB -0.878 18.066 19.000 -0.093 0.000 0.827 69 A HN 0.434 nan 8.150 nan 0.000 0.450 70 A N -0.938 121.801 122.820 -0.134 0.000 1.898 70 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 70 A C 2.163 179.653 177.584 -0.157 0.000 1.181 70 A CA 1.698 53.657 52.037 -0.131 0.000 0.620 70 A CB -0.647 18.271 19.000 -0.135 0.000 0.819 70 A HN 0.741 nan 8.150 nan 0.000 0.442 71 L N -1.137 119.914 121.223 -0.287 0.000 1.989 71 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 71 L C 2.134 178.850 176.870 -0.256 0.000 1.071 71 L CA 2.003 56.594 54.840 -0.415 0.000 0.749 71 L CB -0.757 40.813 42.059 -0.815 0.000 0.890 71 L HN 0.611 nan 8.230 nan 0.000 0.431 72 W N -1.071 120.209 121.300 -0.033 0.000 3.047 72 W HA 0.061 4.721 4.660 -0.000 0.000 0.250 72 W C 2.274 178.798 176.519 0.008 0.000 1.314 72 W CA 0.386 57.725 57.345 -0.009 0.000 1.540 72 W CB -0.322 29.120 29.460 -0.030 0.000 1.127 72 W HN 0.367 nan 8.180 nan 0.000 0.679 73 S N -0.667 115.129 115.700 0.159 0.000 2.524 73 S HA 0.520 4.990 4.470 -0.000 0.000 0.215 73 S C 1.185 175.812 174.600 0.046 0.000 0.986 73 S CA 0.191 58.445 58.200 0.089 0.000 0.911 73 S CB -0.168 63.057 63.200 0.043 0.000 0.805 73 S HN 0.319 nan 8.310 nan 0.000 0.501 78 H N 0.961 120.005 119.070 -0.044 0.000 2.491 78 H HA 0.081 4.637 4.556 -0.000 0.000 0.290 78 H C 1.172 176.466 175.328 -0.057 0.000 1.050 78 H CA 1.330 57.344 56.048 -0.056 0.000 1.309 78 H CB 0.148 29.905 29.762 -0.009 0.000 1.392 78 H HN 0.347 nan 8.280 nan 0.000 0.554 79 Q N 0.933 120.400 119.800 -0.555 0.000 2.163 79 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 79 Q C 2.428 178.325 176.000 -0.172 0.000 0.954 79 Q CA 1.744 57.339 55.803 -0.347 0.000 0.851 79 Q CB 0.223 28.725 28.738 -0.395 0.000 0.928 79 Q HN 0.663 nan 8.270 nan 0.000 0.459 80 T N -1.507 112.953 114.554 -0.156 0.000 3.055 80 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 80 T C 0.944 175.588 174.700 -0.094 0.000 1.111 80 T CA 0.414 62.451 62.100 -0.105 0.000 1.118 80 T CB -0.081 68.727 68.868 -0.100 0.000 0.909 80 T HN 0.206 nan 8.240 nan 0.000 0.501 81 N N 0.728 119.364 118.700 -0.105 0.000 2.727 81 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 81 N C -1.055 174.383 175.510 -0.120 0.000 1.048 81 N CA 0.514 53.499 53.050 -0.109 0.000 0.714 81 N CB -1.331 37.106 38.487 -0.083 0.000 0.959 81 N HN 0.444 nan 8.380 nan 0.000 0.544 82 V N 1.564 121.399 119.914 -0.132 0.000 2.305 82 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 82 V C 1.082 177.068 176.094 -0.180 0.000 1.020 82 V CA -0.413 61.800 62.300 -0.146 0.000 0.811 82 V CB 1.441 33.186 31.823 -0.131 0.000 1.031 82 V HN 0.183 nan 8.190 nan 0.000 0.439 83 R N 2.035 122.404 120.500 -0.219 0.000 2.476 83 R HA 0.347 4.687 4.340 -0.000 0.000 0.276 83 R C 0.562 176.681 176.300 -0.301 0.000 0.941 83 R CA 0.239 56.179 56.100 -0.267 0.000 1.088 83 R CB 0.999 31.055 30.300 -0.406 0.000 1.216 83 R HN 0.721 nan 8.270 nan 0.000 0.533 84 S N -1.207 114.330 115.700 -0.271 0.000 2.757 84 S HA 0.262 4.732 4.470 -0.000 0.000 0.285 84 S C -0.335 174.090 174.600 -0.291 0.000 1.196 84 S CA -0.936 57.068 58.200 -0.327 0.000 0.856 84 S CB 0.976 64.014 63.200 -0.270 0.000 1.212 84 S HN -0.130 nan 8.310 nan 0.000 0.516 85 N N 0.865 119.342 118.700 -0.373 0.000 2.398 85 N HA 0.290 5.029 4.740 -0.000 0.000 0.188 85 N C -0.106 175.356 175.510 -0.081 0.000 1.122 85 N CA 0.146 53.020 53.050 -0.294 0.000 0.866 85 N CB -0.022 38.171 38.487 -0.489 0.000 0.970 85 N HN 0.503 nan 8.380 nan 0.000 0.462 86 S N 0.184 115.839 115.700 -0.076 0.000 2.579 86 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 86 S C 0.842 175.468 174.600 0.042 0.000 1.345 86 S CA -0.596 57.647 58.200 0.071 0.000 1.031 86 S CB 0.812 64.027 63.200 0.025 0.000 0.892 86 S HN 0.381 nan 8.310 nan 0.000 0.529 87 S N 1.925 117.666 115.700 0.069 0.000 2.652 87 S HA 0.331 4.801 4.470 -0.000 0.000 0.267 87 S C -0.060 174.549 174.600 0.014 0.000 1.201 87 S CA -0.975 57.250 58.200 0.043 0.000 0.996 87 S CB 0.047 63.280 63.200 0.056 0.000 1.054 87 S HN 0.704 nan 8.310 nan 0.000 0.561 88 E N 1.940 122.144 120.200 0.007 0.000 2.437 88 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 88 E C -1.242 175.361 176.600 0.006 0.000 1.030 88 E CA -1.066 55.334 56.400 0.000 0.000 0.934 88 E CB 0.199 29.898 29.700 -0.001 0.000 0.943 88 E HN 0.541 nan 8.360 nan 0.000 0.444 89 P HA 0.003 nan 4.420 nan 0.000 0.251 89 P C 1.133 178.427 177.300 -0.009 0.000 1.223 89 P CA 0.306 63.404 63.100 -0.004 0.000 0.796 89 P CB 0.354 32.053 31.700 -0.001 0.000 1.068 90 V N 0.425 120.335 119.914 -0.007 0.000 2.287 90 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 90 V C 1.186 177.259 176.094 -0.035 0.000 1.053 90 V CA 1.548 63.841 62.300 -0.012 0.000 1.027 90 V CB -0.971 30.849 31.823 -0.006 0.000 0.646 90 V HN 0.247 nan 8.190 nan 0.000 0.447 91 N N -0.329 118.346 118.700 -0.042 0.000 2.472 91 N HA 0.400 5.140 4.740 -0.000 0.000 0.289 91 N C -0.443 175.039 175.510 -0.047 0.000 1.156 91 N CA -0.075 52.937 53.050 -0.063 0.000 0.940 91 N CB 1.679 40.120 38.487 -0.078 0.000 1.200 91 N HN 0.197 nan 8.380 nan 0.000 0.511 92 T N 1.098 115.620 114.554 -0.053 0.000 2.807 92 T HA 0.378 4.728 4.350 -0.000 0.000 0.279 92 T C 0.453 175.129 174.700 -0.039 0.000 0.993 92 T CA -0.636 61.440 62.100 -0.040 0.000 0.970 92 T CB 1.390 70.235 68.868 -0.039 0.000 0.950 92 T HN 0.201 nan 8.240 nan 0.000 0.441 93 R N 1.323 121.806 120.500 -0.028 0.000 2.734 93 R HA 0.242 4.582 4.340 -0.000 0.000 0.266 93 R C -0.059 176.226 176.300 -0.025 0.000 1.044 93 R CA -0.735 55.349 56.100 -0.026 0.000 1.128 93 R CB 0.302 30.592 30.300 -0.018 0.000 1.010 93 R HN 0.401 nan 8.270 nan 0.000 0.461 94 L N 4.567 125.777 121.223 -0.022 0.000 2.410 94 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 94 L C -2.035 174.826 176.870 -0.014 0.000 1.144 94 L CA -1.237 53.592 54.840 -0.018 0.000 0.863 94 L CB 0.468 42.523 42.059 -0.008 0.000 1.140 94 L HN 0.451 nan 8.230 nan 0.000 0.463 95 P HA 0.068 nan 4.420 nan 0.000 0.269 95 P C -0.123 177.173 177.300 -0.008 0.000 1.209 95 P CA -0.134 62.959 63.100 -0.011 0.000 0.776 95 P CB 0.457 32.150 31.700 -0.013 0.000 0.876 96 E N 1.395 121.590 120.200 -0.007 0.000 2.516 96 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 96 E C 0.863 177.460 176.600 -0.005 0.000 1.069 96 E CA 0.439 56.836 56.400 -0.006 0.000 0.876 96 E CB -0.239 29.457 29.700 -0.006 0.000 0.843 96 E HN 0.490 nan 8.360 nan 0.000 0.530 97 N N 0.182 118.878 118.700 -0.006 0.000 2.336 97 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 97 N C 0.251 175.758 175.510 -0.005 0.000 1.113 97 N CA 0.070 53.117 53.050 -0.005 0.000 0.858 97 N CB 0.186 38.669 38.487 -0.007 0.000 0.970 97 N HN -0.146 nan 8.380 nan 0.000 0.471 98 V N 2.635 122.547 119.914 -0.003 0.000 2.461 98 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 98 V C -2.094 174.004 176.094 0.007 0.000 1.047 98 V CA -1.459 60.841 62.300 -0.001 0.000 0.955 98 V CB 1.111 32.932 31.823 -0.004 0.000 0.988 98 V HN 0.090 nan 8.190 nan 0.000 0.471 99 P HA 0.339 nan 4.420 nan 0.000 0.271 99 P C -0.336 176.986 177.300 0.038 0.000 1.218 99 P CA 0.012 63.123 63.100 0.018 0.000 0.780 99 P CB 0.690 32.397 31.700 0.013 0.000 0.901 100 T N 1.388 115.973 114.554 0.051 0.000 2.900 100 T HA 0.193 4.543 4.350 -0.000 0.000 0.303 100 T C 0.788 175.556 174.700 0.114 0.000 1.142 100 T CA -0.414 61.739 62.100 0.089 0.000 1.007 100 T CB 0.903 69.814 68.868 0.073 0.000 1.156 100 T HN 0.171 nan 8.240 nan 0.000 0.490 101 L N 3.459 124.794 121.223 0.188 0.000 2.021 101 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 101 L C 2.320 179.244 176.870 0.090 0.000 1.074 101 L CA 2.952 57.916 54.840 0.208 0.000 0.760 101 L CB -0.980 41.269 42.059 0.317 0.000 0.889 101 L HN 0.838 nan 8.230 nan 0.000 0.433 102 G N -1.796 106.992 108.800 -0.019 0.000 2.422 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 102 G C 1.591 176.354 174.900 -0.228 0.000 1.140 102 G CA 1.017 45.828 45.100 -0.480 0.000 0.775 102 G HN 0.613 nan 8.290 nan 0.000 0.545 103 S N 0.534 116.189 115.700 -0.074 0.000 2.371 103 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 103 S C 2.341 176.931 174.600 -0.017 0.000 1.029 103 S CA 0.783 58.958 58.200 -0.042 0.000 0.978 103 S CB -0.451 62.739 63.200 -0.016 0.000 0.833 103 S HN 0.253 nan 8.310 nan 0.000 0.466 104 L N -0.406 120.825 121.223 0.014 0.000 2.013 104 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 104 L C 2.594 179.436 176.870 -0.046 0.000 1.073 104 L CA 1.777 56.615 54.840 -0.003 0.000 0.753 104 L CB -0.628 41.447 42.059 0.027 0.000 0.890 104 L HN 0.236 nan 8.230 nan 0.000 0.432 105 F N -0.855 118.992 119.950 -0.172 0.000 2.163 105 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 105 F C 2.896 178.656 175.800 -0.066 0.000 1.094 105 F CA 1.517 59.398 58.000 -0.197 0.000 1.290 105 F CB -0.528 38.256 39.000 -0.361 0.000 1.017 105 F HN -0.060 nan 8.300 nan 0.000 0.483 106 S N -0.372 115.360 115.700 0.052 0.000 2.368 106 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 106 S C 1.903 176.521 174.600 0.030 0.000 1.030 106 S CA 1.440 59.653 58.200 0.022 0.000 0.999 106 S CB -0.261 62.901 63.200 -0.063 0.000 0.844 106 S HN 0.393 nan 8.310 nan 0.000 0.459 107 E N 0.341 120.544 120.200 0.005 0.000 2.338 107 E HA 0.017 4.367 4.350 -0.000 0.000 0.197 107 E C 1.633 178.236 176.600 0.005 0.000 1.007 107 E CA 0.708 57.108 56.400 0.000 0.000 0.849 107 E CB 0.026 29.719 29.700 -0.012 0.000 0.774 107 E HN 0.276 nan 8.360 nan 0.000 0.506 108 S N -0.936 114.771 115.700 0.011 0.000 2.593 108 S HA 0.135 4.604 4.470 -0.000 0.000 0.217 108 S C 1.213 175.860 174.600 0.079 0.000 0.966 108 S CA 0.524 58.739 58.200 0.025 0.000 0.914 108 S CB 0.720 63.906 63.200 -0.023 0.000 0.776 108 S HN 0.504 nan 8.310 nan 0.000 0.523 109 G N 0.338 109.194 108.800 0.093 0.000 2.159 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 109 G C -0.147 174.811 174.900 0.095 0.000 0.986 109 G CA -0.455 44.687 45.100 0.070 0.000 0.651 109 G HN 0.461 nan 8.290 nan 0.000 0.523 110 Y N 0.994 121.340 120.300 0.076 0.000 2.304 110 Y HA 0.470 5.020 4.550 -0.000 0.000 0.327 110 Y C 0.900 176.882 175.900 0.137 0.000 1.209 110 Y CA -0.104 58.093 58.100 0.162 0.000 1.299 110 Y CB 0.862 39.509 38.460 0.313 0.000 1.249 110 Y HN 0.318 nan 8.280 nan 0.000 0.519 111 E N 2.189 122.580 120.200 0.317 0.000 2.259 111 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 111 E C -1.299 175.469 176.600 0.281 0.000 1.037 111 E CA -0.495 56.060 56.400 0.259 0.000 0.854 111 E CB 0.478 30.344 29.700 0.277 0.000 1.051 111 E HN 0.653 nan 8.360 nan 0.000 0.409 112 A N 4.695 127.571 122.820 0.093 0.000 2.310 112 A HA 0.507 4.827 4.320 -0.000 0.000 0.304 112 A C -0.774 176.830 177.584 0.034 0.000 1.231 112 A CA -0.653 51.349 52.037 -0.058 0.000 0.799 112 A CB 0.812 19.458 19.000 -0.590 0.000 1.162 112 A HN 0.571 nan 8.150 nan 0.000 0.486 113 V N 0.563 120.537 119.914 0.101 0.000 2.769 113 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 113 V C -0.573 175.341 176.094 -0.300 0.000 1.061 113 V CA -0.658 61.508 62.300 -0.222 0.000 0.931 113 V CB 1.811 33.220 31.823 -0.691 0.000 1.010 113 V HN 0.945 nan 8.190 nan 0.000 0.433 114 H N 3.612 122.288 119.070 -0.656 0.000 2.667 114 H HA 0.671 5.227 4.556 -0.000 0.000 0.353 114 H C -2.282 172.532 175.328 -0.856 0.000 1.072 114 H CA -0.713 54.927 56.048 -0.679 0.000 1.214 114 H CB 1.878 31.323 29.762 -0.529 0.000 1.600 114 H HN 0.667 nan 8.280 nan 0.000 0.527 115 F N 2.105 121.613 119.950 -0.737 0.000 2.546 115 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 115 F C 1.114 176.575 175.800 -0.565 0.000 1.076 115 F CA 0.661 58.362 58.000 -0.497 0.000 0.928 115 F CB 1.917 40.679 39.000 -0.396 0.000 1.189 115 F HN 0.911 nan 8.300 nan 0.000 0.465 116 G N 1.731 110.524 108.800 -0.013 0.000 2.484 116 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 116 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 116 G C -0.611 174.399 174.900 0.183 0.000 1.250 116 G CA -0.699 44.399 45.100 -0.004 0.000 0.926 116 G HN 0.797 nan 8.290 nan 0.000 0.581 117 K N 0.955 121.423 120.400 0.113 0.000 2.401 117 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 117 K C 1.728 178.450 176.600 0.203 0.000 1.018 117 K CA 0.823 57.191 56.287 0.135 0.000 0.981 117 K CB 0.466 33.021 32.500 0.092 0.000 0.933 117 K HN 0.812 nan 8.250 nan 0.000 0.477 118 T N 0.384 114.981 114.554 0.073 0.000 3.535 118 T HA -0.027 4.323 4.350 -0.000 0.000 0.223 118 T C 0.620 175.370 174.700 0.084 0.000 0.933 118 T CA 0.318 62.365 62.100 -0.089 0.000 1.445 118 T CB -0.597 68.072 68.868 -0.332 0.000 1.286 118 T HN 0.935 nan 8.240 nan 0.000 0.436 119 H N 2.968 122.010 119.070 -0.046 0.000 2.741 119 H HA -0.144 4.412 4.556 -0.000 0.000 0.305 119 H C -0.932 174.402 175.328 0.011 0.000 1.169 119 H CA 0.321 56.368 56.048 -0.000 0.000 1.144 119 H CB -1.174 28.606 29.762 0.030 0.000 1.397 119 H HN 0.795 nan 8.280 nan 0.000 0.409 123 S N 0.433 116.152 115.700 0.031 0.000 2.442 123 S HA 0.097 4.567 4.470 -0.000 0.000 0.236 123 S C 1.923 176.582 174.600 0.098 0.000 1.007 123 S CA 0.479 58.739 58.200 0.100 0.000 0.965 123 S CB -0.161 63.145 63.200 0.176 0.000 0.773 123 S HN 0.335 nan 8.310 nan 0.000 0.504 124 L N 1.002 122.202 121.223 -0.039 0.000 2.599 124 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 124 L C 1.161 178.016 176.870 -0.024 0.000 1.141 124 L CA -0.023 54.704 54.840 -0.188 0.000 0.877 124 L CB -0.177 41.591 42.059 -0.484 0.000 1.009 124 L HN 0.128 nan 8.230 nan 0.000 0.447 125 R N 0.231 120.729 120.500 -0.003 0.000 2.538 125 R HA 0.103 4.443 4.340 -0.000 0.000 0.282 125 R C 1.134 177.431 176.300 -0.006 0.000 1.009 125 R CA 1.174 57.272 56.100 -0.003 0.000 1.063 125 R CB 0.258 30.555 30.300 -0.004 0.000 0.945 125 R HN 0.332 nan 8.270 nan 0.000 0.414 126 G N 3.373 112.149 108.800 -0.039 0.000 2.254 126 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 126 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 126 G C -0.136 174.626 174.900 -0.231 0.000 1.003 126 G CA -0.313 44.715 45.100 -0.121 0.000 0.622 126 G HN 0.516 nan 8.290 nan 0.000 0.507 127 F N 2.163 122.034 119.950 -0.132 0.000 2.412 127 F HA 0.507 5.034 4.527 -0.000 0.000 0.348 127 F C 0.979 176.706 175.800 -0.121 0.000 1.102 127 F CA -0.381 57.525 58.000 -0.156 0.000 1.196 127 F CB 1.253 40.098 39.000 -0.259 0.000 1.144 127 F HN -0.091 nan 8.300 nan 0.000 0.541 128 K N 4.238 124.665 120.400 0.046 0.000 2.310 128 K HA 0.074 4.394 4.320 -0.000 0.000 0.290 128 K C -1.031 175.545 176.600 -0.041 0.000 1.077 128 K CA -0.268 56.016 56.287 -0.005 0.000 0.922 128 K CB 0.094 32.570 32.500 -0.040 0.000 1.057 128 K HN 0.735 nan 8.250 nan 0.000 0.479 129 H N 3.359 122.368 119.070 -0.101 0.000 2.473 129 H HA 0.277 4.833 4.556 -0.000 0.000 0.327 129 H C -1.173 174.091 175.328 -0.106 0.000 1.105 129 H CA -0.309 55.667 56.048 -0.120 0.000 1.280 129 H CB 1.053 30.760 29.762 -0.093 0.000 1.450 129 H HN 0.498 nan 8.280 nan 0.000 0.492 130 K N 3.821 123.726 120.400 -0.826 0.000 2.292 130 K HA 0.225 4.545 4.320 -0.000 0.000 0.257 130 K C -0.894 175.301 176.600 -0.675 0.000 0.940 130 K CA -0.945 55.011 56.287 -0.550 0.000 0.811 130 K CB 1.235 33.671 32.500 -0.107 0.000 1.120 130 K HN 0.610 nan 8.250 nan 0.000 0.428 131 E N 5.352 125.335 120.200 -0.363 0.000 2.259 131 E HA 0.193 4.542 4.350 -0.000 0.000 0.281 131 E C -2.269 174.331 176.600 -0.000 0.000 1.037 131 E CA -1.985 54.368 56.400 -0.079 0.000 0.854 131 E CB 0.839 30.573 29.700 0.057 0.000 1.051 131 E HN 0.312 nan 8.360 nan 0.000 0.409 132 P HA 0.082 nan 4.420 nan 0.000 0.274 132 P C -0.851 176.487 177.300 0.063 0.000 1.237 132 P CA -0.383 62.750 63.100 0.055 0.000 0.793 132 P CB 0.944 32.684 31.700 0.068 0.000 0.977 133 V N 1.641 121.590 119.914 0.059 0.000 2.384 133 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 133 V C 0.641 176.788 176.094 0.088 0.000 1.020 133 V CA -0.900 61.438 62.300 0.063 0.000 0.850 133 V CB 1.017 32.865 31.823 0.043 0.000 0.987 133 V HN 0.770 nan 8.190 nan 0.000 0.436 134 A N 6.109 128.995 122.820 0.109 0.000 2.520 134 A HA 0.391 4.711 4.320 -0.000 0.000 0.245 134 A C 0.275 177.924 177.584 0.109 0.000 1.072 134 A CA 0.084 52.220 52.037 0.164 0.000 0.761 134 A CB 0.006 19.132 19.000 0.210 0.000 1.004 134 A HN 0.648 nan 8.150 nan 0.000 0.499 135 K N 3.872 124.354 120.400 0.137 0.000 2.527 135 K HA 0.365 4.685 4.320 -0.000 0.000 0.240 135 K C -3.016 173.572 176.600 -0.020 0.000 0.989 135 K CA -1.666 54.656 56.287 0.057 0.000 0.985 135 K CB 1.346 33.900 32.500 0.089 0.000 1.221 135 K HN 0.381 nan 8.250 nan 0.000 0.458 136 P HA 0.310 nan 4.420 nan 0.000 0.274 136 P C -0.676 176.359 177.300 -0.442 0.000 1.237 136 P CA -0.279 62.139 63.100 -1.137 0.000 0.793 136 P CB 0.392 31.454 31.700 -1.064 0.000 0.977 137 F N -2.959 116.664 119.950 -0.544 0.000 2.741 137 F HA 0.601 5.127 4.527 -0.000 0.000 0.311 137 F C -1.416 174.440 175.800 0.093 0.000 1.149 137 F CA -0.861 57.085 58.000 -0.090 0.000 0.930 137 F CB 0.568 39.588 39.000 0.034 0.000 1.312 137 F HN -0.002 nan 8.300 nan 0.000 0.450 138 T N 1.577 116.265 114.554 0.223 0.000 2.771 138 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 138 T C -1.495 173.390 174.700 0.307 0.000 0.982 138 T CA -0.361 61.836 62.100 0.162 0.000 0.978 138 T CB 0.946 69.883 68.868 0.117 0.000 0.930 138 T HN 0.668 nan 8.240 nan 0.000 0.447 139 D N 3.657 124.215 120.400 0.263 0.000 2.233 139 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 139 D C -1.257 175.158 176.300 0.191 0.000 1.074 139 D CA -2.034 52.159 54.000 0.322 0.000 0.838 139 D CB 2.114 43.160 40.800 0.410 0.000 1.124 139 D HN 0.220 nan 8.370 nan 0.000 0.475 140 P HA 0.039 nan 4.420 nan 0.000 0.229 140 P C 0.498 177.797 177.300 -0.003 0.000 1.160 140 P CA 0.736 63.879 63.100 0.071 0.000 0.777 140 P CB 0.875 32.616 31.700 0.069 0.000 0.814 141 E N -1.593 118.586 120.200 -0.034 0.000 2.367 141 E HA 0.165 4.515 4.350 -0.000 0.000 0.204 141 E C -0.007 176.259 176.600 -0.557 0.000 0.840 141 E CA 0.267 56.482 56.400 -0.308 0.000 1.051 141 E CB 0.309 29.786 29.700 -0.372 0.000 1.051 141 E HN 0.237 nan 8.360 nan 0.000 0.509 142 F N 1.738 121.637 119.950 -0.085 0.000 2.563 142 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 142 F C -2.272 173.631 175.800 0.172 0.000 1.076 142 F CA -2.930 55.084 58.000 0.024 0.000 0.921 142 F CB 1.298 40.185 39.000 -0.188 0.000 1.209 142 F HN -0.241 nan 8.300 nan 0.000 0.462 143 P HA 0.107 nan 4.420 nan 0.000 0.263 143 P C -0.868 176.619 177.300 0.311 0.000 1.195 143 P CA 0.062 63.331 63.100 0.281 0.000 0.762 143 P CB 0.687 32.522 31.700 0.225 0.000 0.799 144 V N 1.113 121.103 119.914 0.127 0.000 2.715 144 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 144 V C -0.131 175.713 176.094 -0.418 0.000 1.054 144 V CA -0.837 61.404 62.300 -0.097 0.000 0.928 144 V CB 1.746 33.498 31.823 -0.118 0.000 1.007 144 V HN 0.678 nan 8.190 nan 0.000 0.437 145 N N 1.958 120.218 118.700 -0.732 0.000 3.343 145 N HA 0.397 5.137 4.740 -0.000 0.000 0.330 145 N C 0.401 175.182 175.510 -1.215 0.000 1.560 145 N CA -0.748 51.806 53.050 -0.826 0.000 0.752 145 N CB -0.038 38.264 38.487 -0.308 0.000 1.863 145 N HN 0.355 nan 8.380 nan 0.000 0.636 146 N N -0.029 118.371 118.700 -0.500 0.000 2.258 146 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 146 N C 0.194 175.630 175.510 -0.123 0.000 1.012 146 N CA 1.067 54.025 53.050 -0.152 0.000 0.870 146 N CB -0.456 38.056 38.487 0.042 0.000 0.977 146 N HN 0.512 nan 8.380 nan 0.000 0.434 147 D N 0.271 120.570 120.400 -0.168 0.000 2.087 147 D HA -0.077 4.563 4.640 -0.000 0.000 0.192 147 D C 1.881 178.153 176.300 -0.046 0.000 0.993 147 D CA 1.105 55.061 54.000 -0.074 0.000 0.828 147 D CB -0.539 40.234 40.800 -0.044 0.000 0.968 147 D HN 0.106 nan 8.370 nan 0.000 0.448 148 S N 0.239 115.843 115.700 -0.161 0.000 2.382 148 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 148 S C 1.782 176.556 174.600 0.289 0.000 1.027 148 S CA 0.690 58.907 58.200 0.028 0.000 0.991 148 S CB -0.276 62.913 63.200 -0.018 0.000 0.823 148 S HN 0.161 nan 8.310 nan 0.000 0.469 149 F N 1.379 121.420 119.950 0.152 0.000 2.206 149 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 149 F C 1.957 177.850 175.800 0.156 0.000 1.090 149 F CA -0.225 57.884 58.000 0.181 0.000 1.323 149 F CB -1.264 37.781 39.000 0.074 0.000 1.028 149 F HN 0.116 nan 8.300 nan 0.000 0.492 150 L N -0.167 121.228 121.223 0.285 0.000 2.083 150 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 150 L C 2.027 179.017 176.870 0.201 0.000 1.083 150 L CA 1.258 56.216 54.840 0.195 0.000 0.752 150 L CB -0.644 41.492 42.059 0.129 0.000 0.899 150 L HN 0.018 nan 8.230 nan 0.000 0.433 151 D N -0.549 119.997 120.400 0.243 0.000 2.218 151 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 151 D C 2.293 178.768 176.300 0.291 0.000 0.976 151 D CA 0.937 55.132 54.000 0.324 0.000 0.853 151 D CB -0.054 40.944 40.800 0.330 0.000 0.939 151 D HN 0.121 nan 8.370 nan 0.000 0.481 152 V N 0.645 120.706 119.914 0.245 0.000 2.427 152 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 152 V C 2.517 178.685 176.094 0.123 0.000 1.051 152 V CA 1.937 64.336 62.300 0.166 0.000 1.048 152 V CB -0.906 31.024 31.823 0.179 0.000 0.666 152 V HN 0.234 nan 8.190 nan 0.000 0.456 153 G N -0.377 108.500 108.800 0.128 0.000 2.404 153 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 153 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 153 G C 1.698 176.616 174.900 0.030 0.000 1.174 153 G CA 1.414 46.556 45.100 0.071 0.000 0.780 153 G HN 0.445 nan 8.290 nan 0.000 0.537 154 T N 0.082 114.667 114.554 0.051 0.000 2.720 154 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 154 T C 2.347 176.998 174.700 -0.081 0.000 1.037 154 T CA 1.380 63.451 62.100 -0.048 0.000 1.144 154 T CB -0.607 68.182 68.868 -0.132 0.000 0.864 154 T HN 0.383 nan 8.240 nan 0.000 0.444 155 C N 1.606 120.981 119.300 0.125 0.000 2.446 155 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 155 C C 2.653 177.632 174.990 -0.019 0.000 1.275 155 C CA 0.839 59.949 59.018 0.152 0.000 1.727 155 C CB -1.148 26.723 27.740 0.219 0.000 2.010 155 C HN 0.598 nan 8.230 nan 0.000 0.486 156 E N 0.358 120.539 120.200 -0.033 0.000 2.110 156 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 156 E C 1.687 178.188 176.600 -0.166 0.000 0.988 156 E CA 1.575 57.931 56.400 -0.073 0.000 0.804 156 E CB -0.175 29.500 29.700 -0.040 0.000 0.745 156 E HN 0.673 nan 8.360 nan 0.000 0.458 157 D N 0.491 120.734 120.400 -0.261 0.000 2.084 157 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 157 D C 1.942 177.720 176.300 -0.869 0.000 0.985 157 D CA 1.388 55.085 54.000 -0.504 0.000 0.826 157 D CB -0.274 40.207 40.800 -0.532 0.000 0.978 157 D HN 0.153 nan 8.370 nan 0.000 0.456 158 A N 0.695 122.987 122.820 -0.880 0.000 1.930 158 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 158 A C 2.542 179.962 177.584 -0.273 0.000 1.175 158 A CA 0.977 52.589 52.037 -0.708 0.000 0.627 158 A CB -0.696 18.088 19.000 -0.360 0.000 0.815 158 A HN 0.127 nan 8.150 nan 0.000 0.443 159 V N -0.112 119.689 119.914 -0.187 0.000 2.295 159 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 159 V C 3.062 179.096 176.094 -0.100 0.000 1.049 159 V CA 2.019 64.260 62.300 -0.098 0.000 1.024 159 V CB -1.143 30.642 31.823 -0.064 0.000 0.648 159 V HN 0.613 nan 8.190 nan 0.000 0.447 160 A N -1.219 121.528 122.820 -0.122 0.000 1.933 160 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 160 A C 2.148 179.691 177.584 -0.068 0.000 1.175 160 A CA 2.052 54.037 52.037 -0.087 0.000 0.628 160 A CB -0.721 18.232 19.000 -0.078 0.000 0.814 160 A HN 0.649 nan 8.150 nan 0.000 0.444 161 Y N 0.419 120.592 120.300 -0.211 0.000 2.133 161 Y HA -0.083 4.467 4.550 -0.000 0.000 0.287 161 Y C 1.881 177.673 175.900 -0.180 0.000 1.134 161 Y CA 1.860 59.871 58.100 -0.149 0.000 1.133 161 Y CB -0.232 38.174 38.460 -0.090 0.000 0.987 161 Y HN 0.188 nan 8.280 nan 0.000 0.502 162 L N -0.880 120.249 121.223 -0.157 0.000 2.376 162 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 162 L C 2.152 178.905 176.870 -0.194 0.000 1.133 162 L CA 0.964 55.664 54.840 -0.233 0.000 0.816 162 L CB -0.427 41.589 42.059 -0.071 0.000 0.933 162 L HN 0.111 nan 8.230 nan 0.000 0.449 163 S N -0.518 115.091 115.700 -0.151 0.000 2.527 163 S HA 0.027 4.497 4.470 -0.000 0.000 0.222 163 S C 0.690 175.215 174.600 -0.125 0.000 0.985 163 S CA 0.459 58.596 58.200 -0.105 0.000 0.921 163 S CB -0.072 63.084 63.200 -0.073 0.000 0.772 163 S HN 0.335 nan 8.310 nan 0.000 0.529 164 N N 1.152 119.731 118.700 -0.201 0.000 2.976 164 N HA 0.215 4.955 4.740 -0.000 0.000 0.220 164 N C -3.433 171.887 175.510 -0.316 0.000 1.428 164 N CA -0.892 52.041 53.050 -0.195 0.000 0.748 164 N CB 1.435 39.848 38.487 -0.124 0.000 1.484 164 N HN -0.011 nan 8.380 nan 0.000 0.578 165 P HA 0.434 nan 4.420 nan 0.000 0.293 165 P C -2.404 174.793 177.300 -0.172 0.000 1.313 165 P CA -1.188 61.656 63.100 -0.427 0.000 0.787 165 P CB 0.422 31.813 31.700 -0.516 0.000 0.910 166 P HA -0.191 nan 4.420 nan 0.000 0.021 166 P C -0.305 176.926 177.300 -0.114 0.000 0.526 166 P CA 1.439 64.490 63.100 -0.081 0.000 1.028 166 P CB -1.026 30.635 31.700 -0.066 0.000 1.873 167 K N -1.386 118.990 120.400 -0.041 0.000 2.889 167 K HA 0.533 4.853 4.320 -0.000 0.000 0.290 167 K C -1.210 175.502 176.600 0.187 0.000 1.035 167 K CA -0.907 55.402 56.287 0.038 0.000 0.776 167 K CB 1.023 33.547 32.500 0.039 0.000 1.457 167 K HN -0.106 nan 8.250 nan 0.000 0.363 168 E N 0.473 120.763 120.200 0.150 0.000 2.299 168 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 168 E C -2.420 174.189 176.600 0.014 0.000 0.911 168 E CA -2.455 54.037 56.400 0.154 0.000 0.789 168 E CB 1.787 31.551 29.700 0.106 0.000 1.246 168 E HN 0.501 nan 8.360 nan 0.000 0.427 169 P HA 0.100 nan 4.420 nan 0.000 0.276 169 P C -1.086 176.243 177.300 0.049 0.000 1.230 169 P CA 0.027 63.004 63.100 -0.206 0.000 0.776 169 P CB 0.141 31.435 31.700 -0.678 0.000 0.888 170 F N 1.650 121.762 119.950 0.271 0.000 2.575 170 F HA 0.777 5.304 4.527 -0.000 0.000 0.330 170 F C -0.821 175.346 175.800 0.612 0.000 1.056 170 F CA -1.749 56.516 58.000 0.441 0.000 0.964 170 F CB 1.272 40.499 39.000 0.379 0.000 1.258 170 F HN 0.222 nan 8.300 nan 0.000 0.484 171 I N 2.562 123.557 120.570 0.707 0.000 2.498 171 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 171 I C -1.756 174.667 176.117 0.509 0.000 1.032 171 I CA -0.528 61.054 61.300 0.471 0.000 1.073 171 I CB 1.373 39.327 38.000 -0.076 0.000 1.251 171 I HN 1.048 nan 8.210 nan 0.000 0.426 172 C N 8.258 127.843 119.300 0.475 0.000 2.482 172 C HA 0.661 5.121 4.460 -0.000 0.000 0.317 172 C C -0.725 174.325 174.990 0.101 0.000 1.197 172 C CA -0.558 58.621 59.018 0.267 0.000 1.432 172 C CB 0.641 28.592 27.740 0.351 0.000 2.062 172 C HN 0.721 nan 8.230 nan 0.000 0.471 173 I N 5.302 125.787 120.570 -0.141 0.000 2.378 173 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 173 I C 0.378 176.320 176.117 -0.291 0.000 0.992 173 I CA -0.199 60.952 61.300 -0.248 0.000 1.154 173 I CB 1.720 39.409 38.000 -0.518 0.000 1.315 173 I HN 0.826 nan 8.210 nan 0.000 0.448 174 A N 4.856 127.566 122.820 -0.183 0.000 2.277 174 A HA 0.441 4.760 4.320 -0.000 0.000 0.318 174 A C -0.814 176.537 177.584 -0.389 0.000 1.339 174 A CA -0.514 51.326 52.037 -0.329 0.000 0.875 174 A CB 0.257 19.086 19.000 -0.285 0.000 1.158 174 A HN 0.607 nan 8.150 nan 0.000 0.514 175 D N 2.750 122.892 120.400 -0.430 0.000 2.467 175 D HA 0.402 5.042 4.640 -0.000 0.000 0.220 175 D C -0.825 175.348 176.300 -0.211 0.000 1.103 175 D CA 0.332 54.231 54.000 -0.169 0.000 0.886 175 D CB 0.260 41.074 40.800 0.023 0.000 1.025 175 D HN 0.330 nan 8.370 nan 0.000 0.514 176 F N 1.423 121.402 119.950 0.048 0.000 2.389 176 F HA 0.141 4.668 4.527 -0.000 0.000 0.337 176 F C 2.084 177.905 175.800 0.035 0.000 1.112 176 F CA -0.404 57.618 58.000 0.037 0.000 1.192 176 F CB 1.135 40.151 39.000 0.026 0.000 1.185 176 F HN 0.152 nan 8.300 nan 0.000 0.552 177 Q N 0.562 120.507 119.800 0.242 0.000 2.062 177 Q HA -0.032 4.308 4.340 -0.000 0.000 0.196 177 Q C 0.292 176.364 176.000 0.120 0.000 0.967 177 Q CA 0.747 56.620 55.803 0.115 0.000 0.832 177 Q CB -0.234 28.536 28.738 0.054 0.000 0.899 177 Q HN 0.535 nan 8.270 nan 0.000 0.442 178 N N 2.286 121.043 118.700 0.095 0.000 2.453 178 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 178 N C -2.007 173.509 175.510 0.009 0.000 1.252 178 N CA -0.851 52.204 53.050 0.009 0.000 0.917 178 N CB 0.570 39.037 38.487 -0.033 0.000 1.117 178 N HN 0.027 nan 8.380 nan 0.000 0.442 179 P HA 0.012 nan 4.420 nan 0.000 0.249 179 P C 0.817 178.017 177.300 -0.167 0.000 1.544 179 P CA 0.240 63.243 63.100 -0.160 0.000 0.932 179 P CB -0.266 31.137 31.700 -0.495 0.000 1.524 180 H N 1.442 120.366 119.070 -0.244 0.000 2.472 180 H HA -0.188 4.368 4.556 -0.000 0.000 0.296 180 H C 1.404 176.500 175.328 -0.386 0.000 1.120 180 H CA 1.628 57.407 56.048 -0.450 0.000 1.250 180 H CB -0.504 29.154 29.762 -0.174 0.000 1.366 180 H HN 0.213 nan 8.280 nan 0.000 0.524 181 N N -0.182 118.276 118.700 -0.402 0.000 2.430 181 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 181 N C 1.909 177.023 175.510 -0.659 0.000 1.032 181 N CA 0.473 53.133 53.050 -0.650 0.000 0.893 181 N CB -0.128 37.754 38.487 -1.010 0.000 0.957 181 N HN 0.215 nan 8.380 nan 0.000 0.442 182 I N 0.666 120.977 120.570 -0.432 0.000 2.315 182 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 182 I C 1.733 177.951 176.117 0.168 0.000 1.125 182 I CA 1.062 62.406 61.300 0.075 0.000 1.392 182 I CB -0.526 37.619 38.000 0.241 0.000 1.065 182 I HN 0.327 nan 8.210 nan 0.000 0.424 183 C N 0.379 119.625 119.300 -0.089 0.000 2.429 183 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 183 C C 2.875 177.894 174.990 0.048 0.000 1.262 183 C CA 0.763 59.766 59.018 -0.025 0.000 1.733 183 C CB -2.137 25.460 27.740 -0.238 0.000 2.010 183 C HN 0.661 nan 8.230 nan 0.000 0.483 184 G N -0.284 108.513 108.800 -0.005 0.000 2.418 184 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 184 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 184 G C 1.411 176.386 174.900 0.126 0.000 1.158 184 G CA 0.764 45.880 45.100 0.026 0.000 0.771 184 G HN 0.493 nan 8.290 nan 0.000 0.545 185 F N 1.409 121.426 119.950 0.112 0.000 2.091 185 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 185 F C 2.434 178.373 175.800 0.231 0.000 1.103 185 F CA 1.565 59.703 58.000 0.231 0.000 1.228 185 F CB -0.120 39.113 39.000 0.387 0.000 0.984 185 F HN 0.122 nan 8.300 nan 0.000 0.477 186 I N 0.098 120.923 120.570 0.425 0.000 2.252 186 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 186 I C 2.790 178.964 176.117 0.095 0.000 1.102 186 I CA 1.357 62.888 61.300 0.385 0.000 1.385 186 I CB -1.319 36.867 38.000 0.310 0.000 1.064 186 I HN 0.304 nan 8.210 nan 0.000 0.414 187 G N 0.321 109.139 108.800 0.029 0.000 2.440 187 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 187 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 187 G C 1.516 176.366 174.900 -0.084 0.000 1.154 187 G CA 0.526 45.605 45.100 -0.035 0.000 0.767 187 G HN 0.258 nan 8.290 nan 0.000 0.552 188 E N 0.658 120.783 120.200 -0.125 0.000 2.418 188 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 188 E C 1.092 177.499 176.600 -0.321 0.000 1.026 188 E CA 0.346 56.631 56.400 -0.192 0.000 0.862 188 E CB -0.005 29.585 29.700 -0.183 0.000 0.799 188 E HN 0.479 nan 8.360 nan 0.000 0.518 189 N N 0.035 118.500 118.700 -0.391 0.000 2.365 189 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 189 N C -0.451 174.855 175.510 -0.341 0.000 1.287 189 N CA -0.042 52.603 53.050 -0.675 0.000 0.882 189 N CB 1.258 39.148 38.487 -0.995 0.000 1.250 189 N HN -0.072 nan 8.380 nan 0.000 0.507 190 A N 0.677 123.441 122.820 -0.093 0.000 2.498 190 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 190 A C 1.189 178.848 177.584 0.125 0.000 1.068 190 A CA 0.859 52.924 52.037 0.048 0.000 0.766 190 A CB -0.197 18.776 19.000 -0.045 0.000 1.003 190 A HN 0.396 nan 8.150 nan 0.000 0.497 191 G N -0.046 108.895 108.800 0.235 0.000 2.741 191 G HA2 0.054 4.014 3.960 -0.000 0.000 0.222 191 G HA3 0.054 4.014 3.960 -0.000 0.000 0.222 191 G C -0.123 175.061 174.900 0.473 0.000 1.364 191 G CA -0.503 44.761 45.100 0.273 0.000 0.866 191 G HN 1.706 nan 8.290 nan 0.000 0.555 192 V N 3.733 123.846 119.914 0.332 0.000 2.599 192 V HA 0.504 4.624 4.120 -0.000 0.000 0.300 192 V C 0.824 177.059 176.094 0.236 0.000 1.034 192 V CA 1.348 63.804 62.300 0.260 0.000 1.115 192 V CB 0.289 32.198 31.823 0.144 0.000 0.934 192 V HN 1.507 nan 8.190 nan 0.000 0.485 193 H N 1.574 120.641 119.070 -0.005 0.000 3.024 193 H HA 0.348 4.903 4.556 -0.000 0.000 0.324 193 H C -1.232 174.022 175.328 -0.123 0.000 1.347 193 H CA -0.839 55.165 56.048 -0.074 0.000 1.182 193 H CB 1.419 31.116 29.762 -0.108 0.000 1.889 193 H HN 0.400 nan 8.280 nan 0.000 0.528 194 T N 2.315 116.784 114.554 -0.141 0.000 2.829 194 T HA 0.200 4.550 4.350 -0.000 0.000 0.282 194 T C -0.150 174.441 174.700 -0.183 0.000 0.990 194 T CA -0.621 61.349 62.100 -0.217 0.000 1.028 194 T CB 0.911 69.706 68.868 -0.121 0.000 0.951 194 T HN 0.380 nan 8.240 nan 0.000 0.460 195 D N 1.998 122.194 120.400 -0.341 0.000 2.304 195 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 195 D C 0.576 176.696 176.300 -0.300 0.000 1.089 195 D CA -0.370 53.392 54.000 -0.396 0.000 0.910 195 D CB 1.123 41.297 40.800 -1.044 0.000 1.199 195 D HN 0.379 nan 8.370 nan 0.000 0.426 196 R N 2.521 122.898 120.500 -0.206 0.000 2.484 196 R HA 0.134 4.474 4.340 -0.000 0.000 0.293 196 R C -2.316 173.912 176.300 -0.120 0.000 1.023 196 R CA -0.786 55.226 56.100 -0.147 0.000 1.037 196 R CB 0.196 30.417 30.300 -0.132 0.000 0.951 196 R HN 0.085 nan 8.270 nan 0.000 0.418 197 P HA 0.008 nan 4.420 nan 0.000 0.266 197 P C -0.792 176.487 177.300 -0.036 0.000 1.195 197 P CA 0.165 63.262 63.100 -0.005 0.000 0.768 197 P CB 0.453 32.140 31.700 -0.022 0.000 0.838 198 I N -1.730 118.848 120.570 0.014 0.000 3.002 198 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 198 I C 0.911 177.019 176.117 -0.014 0.000 1.087 198 I CA -0.715 60.549 61.300 -0.060 0.000 1.017 198 I CB 2.200 40.163 38.000 -0.062 0.000 1.226 198 I HN 0.206 nan 8.210 nan 0.000 0.443 199 S N 1.310 117.006 115.700 -0.008 0.000 2.503 199 S HA 0.282 4.752 4.470 -0.000 0.000 0.217 199 S C 1.029 175.639 174.600 0.017 0.000 0.999 199 S CA 0.130 58.335 58.200 0.007 0.000 0.914 199 S CB -0.543 62.664 63.200 0.013 0.000 0.782 199 S HN 1.017 nan 8.310 nan 0.000 0.520 200 G N 2.854 111.673 108.800 0.032 0.000 2.684 200 G HA2 0.479 4.439 3.960 -0.000 0.000 0.255 200 G HA3 0.479 4.439 3.960 -0.000 0.000 0.255 200 G C -2.375 172.523 174.900 -0.003 0.000 1.219 200 G CA -1.145 43.970 45.100 0.024 0.000 0.901 200 G HN 0.390 nan 8.290 nan 0.000 0.548 201 P HA 0.225 nan 4.420 nan 0.000 0.275 201 P C -0.827 176.445 177.300 -0.047 0.000 1.228 201 P CA -0.621 62.464 63.100 -0.025 0.000 0.786 201 P CB 1.418 33.108 31.700 -0.017 0.000 0.927 202 L N 5.530 126.710 121.223 -0.073 0.000 2.290 202 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 202 L C -2.166 174.658 176.870 -0.076 0.000 1.078 202 L CA -2.017 52.751 54.840 -0.120 0.000 0.815 202 L CB 0.036 41.997 42.059 -0.164 0.000 1.162 202 L HN 0.279 nan 8.230 nan 0.000 0.435 203 P HA 0.143 nan 4.420 nan 0.000 0.271 203 P C -0.804 176.473 177.300 -0.039 0.000 1.218 203 P CA -0.386 62.692 63.100 -0.037 0.000 0.780 203 P CB 0.427 32.117 31.700 -0.018 0.000 0.901 204 E N 1.522 121.701 120.200 -0.036 0.000 2.404 204 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 204 E C 0.387 176.953 176.600 -0.057 0.000 1.074 204 E CA -0.245 56.126 56.400 -0.049 0.000 0.917 204 E CB 0.440 30.116 29.700 -0.041 0.000 0.965 204 E HN 0.387 nan 8.360 nan 0.000 0.433 205 L N 3.320 124.476 121.223 -0.111 0.000 2.467 205 L HA 0.126 4.466 4.340 -0.000 0.000 0.270 205 L C -1.610 175.212 176.870 -0.081 0.000 1.205 205 L CA -1.464 53.280 54.840 -0.161 0.000 0.828 205 L CB -0.115 41.689 42.059 -0.424 0.000 1.101 205 L HN 0.280 nan 8.230 nan 0.000 0.479 206 P HA 0.088 nan 4.420 nan 0.000 0.274 206 P C -0.486 176.800 177.300 -0.024 0.000 1.237 206 P CA -0.440 62.647 63.100 -0.021 0.000 0.793 206 P CB 0.836 32.527 31.700 -0.015 0.000 0.977 207 D N 0.521 120.894 120.400 -0.044 0.000 2.218 207 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 207 D C 1.200 177.447 176.300 -0.089 0.000 0.976 207 D CA 1.229 55.199 54.000 -0.050 0.000 0.853 207 D CB -0.368 40.404 40.800 -0.048 0.000 0.939 207 D HN 0.498 nan 8.370 nan 0.000 0.481 208 N N 0.209 118.815 118.700 -0.156 0.000 2.276 208 N HA -0.079 4.661 4.740 -0.000 0.000 0.212 208 N C 1.297 176.576 175.510 -0.384 0.000 1.127 208 N CA -0.342 52.513 53.050 -0.325 0.000 0.834 208 N CB -0.728 37.476 38.487 -0.473 0.000 1.014 208 N HN 0.055 nan 8.380 nan 0.000 0.491 209 F N 1.539 121.300 119.950 -0.315 0.000 2.043 209 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 209 F C 0.522 176.145 175.800 -0.294 0.000 1.118 209 F CA 1.344 59.169 58.000 -0.290 0.000 1.202 209 F CB -0.306 38.565 39.000 -0.216 0.000 0.965 209 F HN -0.014 nan 8.300 nan 0.000 0.482 210 D N 0.399 120.564 120.400 -0.392 0.000 2.304 210 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 210 D C -0.676 175.338 176.300 -0.477 0.000 1.089 210 D CA -0.063 53.638 54.000 -0.500 0.000 0.910 210 D CB 1.710 42.389 40.800 -0.201 0.000 1.199 210 D HN -0.150 nan 8.370 nan 0.000 0.426 211 V N 2.973 122.528 119.914 -0.597 0.000 2.372 211 V HA 0.183 4.303 4.120 -0.000 0.000 0.261 211 V C 1.577 177.299 176.094 -0.620 0.000 1.055 211 V CA 0.063 61.901 62.300 -0.770 0.000 0.930 211 V CB 0.502 31.383 31.823 -1.570 0.000 1.031 211 V HN 0.748 nan 8.190 nan 0.000 0.479 212 E N 3.521 123.486 120.200 -0.392 0.000 2.077 212 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 212 E C 0.839 177.300 176.600 -0.232 0.000 0.989 212 E CA 1.547 57.801 56.400 -0.242 0.000 0.800 212 E CB 0.054 29.665 29.700 -0.149 0.000 0.746 212 E HN 0.816 nan 8.360 nan 0.000 0.452 213 D N -2.429 117.805 120.400 -0.277 0.000 2.476 213 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 213 D C -0.344 175.836 176.300 -0.199 0.000 1.291 213 D CA -0.831 53.067 54.000 -0.171 0.000 0.939 213 D CB -0.045 40.709 40.800 -0.077 0.000 1.221 213 D HN 0.297 nan 8.370 nan 0.000 0.567 214 W N 2.178 123.422 121.300 -0.094 0.000 2.465 214 W HA -0.092 4.568 4.660 -0.000 0.000 0.268 214 W C 2.454 178.914 176.519 -0.097 0.000 1.242 214 W CA 0.900 58.167 57.345 -0.131 0.000 1.248 214 W CB -0.013 29.341 29.460 -0.178 0.000 1.118 214 W HN 0.510 nan 8.180 nan 0.000 0.587 215 S N -0.283 115.495 115.700 0.130 0.000 2.474 215 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 215 S C 1.391 176.019 174.600 0.047 0.000 0.997 215 S CA 1.269 59.516 58.200 0.078 0.000 0.949 215 S CB -0.391 62.844 63.200 0.059 0.000 0.766 215 S HN 0.238 nan 8.310 nan 0.000 0.517 216 N N 0.979 119.693 118.700 0.023 0.000 2.238 216 N HA 0.324 5.064 4.740 -0.000 0.000 0.222 216 N C -0.425 175.089 175.510 0.008 0.000 1.133 216 N CA -0.502 52.551 53.050 0.006 0.000 0.854 216 N CB 0.098 38.577 38.487 -0.014 0.000 1.041 216 N HN 0.763 nan 8.380 nan 0.000 0.510 217 I N -3.616 116.969 120.570 0.025 0.000 2.785 217 I HA 0.720 4.890 4.170 -0.000 0.000 0.302 217 I C -2.709 173.428 176.117 0.034 0.000 1.069 217 I CA -2.654 58.672 61.300 0.043 0.000 1.045 217 I CB 1.955 39.982 38.000 0.044 0.000 1.236 217 I HN -0.244 nan 8.210 nan 0.000 0.429 218 P HA 0.161 nan 4.420 nan 0.000 0.270 218 P C 0.497 177.750 177.300 -0.078 0.000 1.223 218 P CA -0.174 62.899 63.100 -0.046 0.000 0.785 218 P CB 0.531 32.173 31.700 -0.096 0.000 0.923 219 T N 2.387 116.917 114.554 -0.041 0.000 2.684 219 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 219 T C -0.918 173.802 174.700 0.034 0.000 1.036 219 T CA 2.225 64.356 62.100 0.052 0.000 1.148 219 T CB -1.732 67.174 68.868 0.063 0.000 0.863 219 T HN 0.540 nan 8.240 nan 0.000 0.436 220 P HA 0.031 nan 4.420 nan 0.000 0.218 220 P C 1.527 178.721 177.300 -0.176 0.000 1.149 220 P CA 0.575 63.565 63.100 -0.183 0.000 0.817 220 P CB -0.217 31.246 31.700 -0.396 0.000 0.785 221 V N -0.142 119.614 119.914 -0.262 0.000 2.453 221 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 221 V C 2.553 178.725 176.094 0.129 0.000 1.048 221 V CA 1.520 63.772 62.300 -0.080 0.000 1.049 221 V CB -1.362 30.411 31.823 -0.083 0.000 0.672 221 V HN 0.125 nan 8.190 nan 0.000 0.457 222 Q N -0.772 119.041 119.800 0.021 0.000 2.197 222 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 222 Q C 0.940 176.711 176.000 -0.382 0.000 0.984 222 Q CA 1.915 57.598 55.803 -0.200 0.000 0.869 222 Q CB -0.074 28.439 28.738 -0.375 0.000 0.906 222 Q HN 0.753 nan 8.270 nan 0.000 0.426 223 Y N -1.286 119.089 120.300 0.126 0.000 2.716 223 Y HA 0.253 4.803 4.550 -0.000 0.000 0.260 223 Y C 1.070 177.029 175.900 0.099 0.000 1.141 223 Y CA -0.472 57.698 58.100 0.117 0.000 1.168 223 Y CB 0.261 38.719 38.460 -0.003 0.000 1.189 223 Y HN 0.030 nan 8.280 nan 0.000 0.549 224 I N -0.321 120.369 120.570 0.200 0.000 2.315 224 I HA -0.396 3.774 4.170 -0.000 0.000 0.251 224 I C 2.209 178.192 176.117 -0.223 0.000 1.125 224 I CA 1.457 62.749 61.300 -0.013 0.000 1.392 224 I CB -0.440 37.513 38.000 -0.079 0.000 1.065 224 I HN 0.485 nan 8.210 nan 0.000 0.424 225 C N -0.966 118.147 119.300 -0.311 0.000 2.422 225 C HA -0.112 4.348 4.460 -0.000 0.000 0.286 225 C C 2.776 177.539 174.990 -0.378 0.000 1.412 225 C CA -0.224 58.522 59.018 -0.453 0.000 1.786 225 C CB -2.087 25.453 27.740 -0.332 0.000 1.835 225 C HN 0.589 nan 8.230 nan 0.000 0.533 226 C N 1.680 120.980 119.300 0.001 0.000 2.541 226 C HA 0.081 4.541 4.460 -0.000 0.000 0.284 226 C C 3.180 178.169 174.990 -0.002 0.000 1.341 226 C CA 1.234 60.314 59.018 0.103 0.000 1.732 226 C CB -1.017 26.872 27.740 0.249 0.000 2.126 226 C HN 0.796 nan 8.230 nan 0.000 0.505 227 S N -0.270 115.434 115.700 0.007 0.000 2.496 227 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 227 S C 0.395 174.892 174.600 -0.172 0.000 0.996 227 S CA 0.686 58.899 58.200 0.022 0.000 0.927 227 S CB -0.450 62.878 63.200 0.214 0.000 0.774 227 S HN 0.739 nan 8.310 nan 0.000 0.524 228 H N 1.429 120.209 119.070 -0.484 0.000 2.638 228 H HA 0.519 5.075 4.556 -0.000 0.000 0.317 228 H C 0.889 176.006 175.328 -0.351 0.000 1.006 228 H CA -1.079 54.604 56.048 -0.608 0.000 1.222 228 H CB 1.044 30.323 29.762 -0.805 0.000 1.419 228 H HN 0.069 nan 8.280 nan 0.000 0.489 229 R N 3.055 123.397 120.500 -0.262 0.000 2.117 229 R HA -0.076 4.264 4.340 -0.000 0.000 0.243 229 R C 0.362 176.364 176.300 -0.496 0.000 1.143 229 R CA 0.973 56.889 56.100 -0.307 0.000 0.968 229 R CB 0.197 30.410 30.300 -0.145 0.000 0.863 229 R HN 0.428 nan 8.270 nan 0.000 0.444 233 Q N 1.307 120.815 119.800 -0.487 0.000 2.167 233 Q HA 0.175 4.514 4.340 -0.000 0.000 0.202 233 Q C 2.168 177.765 176.000 -0.671 0.000 0.970 233 Q CA 1.550 57.101 55.803 -0.420 0.000 0.855 233 Q CB -0.091 28.452 28.738 -0.325 0.000 0.911 233 Q HN 0.552 nan 8.270 nan 0.000 0.438 234 A N 0.085 122.278 122.820 -1.045 0.000 2.308 234 A HA 0.349 4.669 4.320 -0.000 0.000 0.217 234 A C 2.020 179.007 177.584 -0.996 0.000 1.216 234 A CA 0.626 51.556 52.037 -1.846 0.000 0.864 234 A CB -0.113 17.676 19.000 -2.018 0.000 0.902 234 A HN 0.313 nan 8.150 nan 0.000 0.499 235 A N 0.046 122.456 122.820 -0.684 0.000 1.917 235 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 235 A C 1.580 178.990 177.584 -0.289 0.000 1.182 235 A CA 1.901 53.640 52.037 -0.497 0.000 0.633 235 A CB -0.770 17.805 19.000 -0.709 0.000 0.819 235 A HN 0.724 nan 8.150 nan 0.000 0.448 236 H N -3.549 115.523 119.070 0.003 0.000 2.505 236 H HA 0.127 4.683 4.556 -0.000 0.000 0.286 236 H C -0.521 174.977 175.328 0.284 0.000 1.072 236 H CA -0.949 55.181 56.048 0.137 0.000 1.141 236 H CB 0.153 29.978 29.762 0.105 0.000 1.550 236 H HN 0.521 nan 8.280 nan 0.000 0.547 237 W N 3.266 124.650 121.300 0.141 0.000 2.158 237 W HA -0.000 4.660 4.660 -0.000 0.000 0.339 237 W C 0.831 177.490 176.519 0.234 0.000 1.294 237 W CA -0.796 56.602 57.345 0.089 0.000 1.231 237 W CB 0.046 29.376 29.460 -0.216 0.000 1.143 237 W HN 0.351 nan 8.180 nan 0.000 0.571 238 N N 0.236 119.145 118.700 0.347 0.000 2.495 238 N HA 0.107 4.847 4.740 -0.000 0.000 0.294 238 N C 0.516 176.232 175.510 0.342 0.000 1.276 238 N CA -0.203 53.023 53.050 0.292 0.000 0.973 238 N CB 0.257 38.818 38.487 0.124 0.000 1.143 238 N HN 0.497 nan 8.380 nan 0.000 0.589 239 E N -0.758 119.562 120.200 0.201 0.000 2.112 239 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 239 E C 1.204 177.859 176.600 0.091 0.000 0.979 239 E CA 0.614 57.072 56.400 0.096 0.000 0.814 239 E CB -0.001 29.674 29.700 -0.043 0.000 0.762 239 E HN 0.574 nan 8.360 nan 0.000 0.460 240 E N 1.066 121.308 120.200 0.070 0.000 2.085 240 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 240 E C 1.763 178.452 176.600 0.149 0.000 0.994 240 E CA 0.994 57.454 56.400 0.101 0.000 0.801 240 E CB -0.219 29.508 29.700 0.046 0.000 0.743 240 E HN 0.334 nan 8.360 nan 0.000 0.453 241 N N -0.420 118.261 118.700 -0.032 0.000 2.043 241 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 241 N C 1.861 177.334 175.510 -0.061 0.000 1.037 241 N CA 1.173 54.057 53.050 -0.276 0.000 0.851 241 N CB -0.239 37.894 38.487 -0.591 0.000 1.027 241 N HN 0.153 nan 8.380 nan 0.000 0.422 242 Y N 1.211 121.615 120.300 0.174 0.000 2.274 242 Y HA -0.047 4.502 4.550 -0.000 0.000 0.290 242 Y C 2.333 178.384 175.900 0.252 0.000 1.145 242 Y CA 1.069 59.371 58.100 0.337 0.000 1.203 242 Y CB 0.027 38.668 38.460 0.302 0.000 0.984 242 Y HN 0.002 nan 8.280 nan 0.000 0.533 243 R N -1.381 119.278 120.500 0.265 0.000 2.115 243 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 243 R C 1.705 178.044 176.300 0.065 0.000 1.100 243 R CA 1.346 57.517 56.100 0.119 0.000 0.980 243 R CB -0.384 29.923 30.300 0.013 0.000 0.875 243 R HN 0.426 nan 8.270 nan 0.000 0.445 244 H N -1.137 118.002 119.070 0.114 0.000 2.423 244 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 244 H C 1.562 176.935 175.328 0.074 0.000 1.075 244 H CA 1.662 57.791 56.048 0.135 0.000 1.342 244 H CB -0.137 29.735 29.762 0.182 0.000 1.395 244 H HN 0.235 nan 8.280 nan 0.000 0.530 245 Y N 0.761 121.143 120.300 0.138 0.000 2.224 245 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 245 Y C 1.920 177.814 175.900 -0.010 0.000 1.146 245 Y CA 1.452 59.572 58.100 0.035 0.000 1.182 245 Y CB -0.325 38.388 38.460 0.422 0.000 0.983 245 Y HN 0.138 nan 8.280 nan 0.000 0.524 246 I N -0.029 120.576 120.570 0.058 0.000 2.286 246 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 246 I C 2.692 178.766 176.117 -0.072 0.000 1.104 246 I CA 0.929 62.219 61.300 -0.016 0.000 1.397 246 I CB -0.803 37.248 38.000 0.085 0.000 1.072 246 I HN 0.310 nan 8.210 nan 0.000 0.417 247 A N 1.123 123.890 122.820 -0.088 0.000 1.908 247 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 247 A C 2.548 179.945 177.584 -0.313 0.000 1.181 247 A CA 2.113 54.082 52.037 -0.113 0.000 0.627 247 A CB -0.793 18.190 19.000 -0.029 0.000 0.818 247 A HN 0.439 nan 8.150 nan 0.000 0.445 248 A N -1.512 121.047 122.820 -0.435 0.000 1.898 248 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 248 A C 2.032 179.201 177.584 -0.692 0.000 1.181 248 A CA 1.484 52.997 52.037 -0.873 0.000 0.620 248 A CB -0.710 17.660 19.000 -1.050 0.000 0.819 248 A HN 0.614 nan 8.150 nan 0.000 0.442 249 F N 0.891 120.526 119.950 -0.526 0.000 2.126 249 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 249 F C 2.529 178.190 175.800 -0.231 0.000 1.096 249 F CA 2.308 60.135 58.000 -0.288 0.000 1.255 249 F CB -0.251 38.563 39.000 -0.310 0.000 0.997 249 F HN 0.330 nan 8.300 nan 0.000 0.479 250 Q N -1.624 118.069 119.800 -0.177 0.000 2.167 250 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 250 Q C 2.021 177.822 176.000 -0.331 0.000 0.970 250 Q CA 1.559 57.241 55.803 -0.203 0.000 0.855 250 Q CB -0.439 28.235 28.738 -0.106 0.000 0.911 250 Q HN 0.555 nan 8.270 nan 0.000 0.438 251 H N -0.219 118.472 119.070 -0.633 0.000 2.321 251 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 251 H C 1.289 176.275 175.328 -0.570 0.000 1.087 251 H CA 1.850 57.446 56.048 -0.753 0.000 1.319 251 H CB -0.060 28.817 29.762 -1.475 0.000 1.379 251 H HN 0.227 nan 8.280 nan 0.000 0.501 252 Y N -0.368 119.685 120.300 -0.411 0.000 2.293 252 Y HA -0.097 4.452 4.550 -0.000 0.000 0.291 252 Y C 2.804 178.475 175.900 -0.382 0.000 1.137 252 Y CA 1.376 59.261 58.100 -0.358 0.000 1.202 252 Y CB -0.822 37.467 38.460 -0.285 0.000 0.990 252 Y HN 0.223 nan 8.280 nan 0.000 0.537 253 T N -0.060 114.296 114.554 -0.331 0.000 2.746 253 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 253 T C 1.090 175.646 174.700 -0.240 0.000 1.039 253 T CA 0.923 62.838 62.100 -0.309 0.000 1.142 253 T CB -0.143 68.522 68.868 -0.337 0.000 0.866 253 T HN 0.175 nan 8.240 nan 0.000 0.444 257 S N 0.435 115.998 115.700 -0.228 0.000 2.400 257 S HA -0.219 4.251 4.470 -0.000 0.000 0.232 257 S C 1.585 176.093 174.600 -0.153 0.000 1.025 257 S CA 2.148 60.250 58.200 -0.164 0.000 0.993 257 S CB -0.258 62.872 63.200 -0.117 0.000 0.808 257 S HN 0.640 nan 8.310 nan 0.000 0.478 258 K N 0.685 120.984 120.400 -0.167 0.000 2.211 258 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 258 K C 2.333 178.844 176.600 -0.147 0.000 1.050 258 K CA 0.932 57.136 56.287 -0.138 0.000 0.945 258 K CB -0.073 32.345 32.500 -0.137 0.000 0.732 258 K HN 0.411 nan 8.250 nan 0.000 0.451 259 Q N 0.043 119.703 119.800 -0.234 0.000 2.123 259 Q HA -0.050 4.290 4.340 -0.000 0.000 0.196 259 Q C 2.103 177.994 176.000 -0.183 0.000 0.958 259 Q CA 0.736 56.389 55.803 -0.250 0.000 0.841 259 Q CB 0.137 28.591 28.738 -0.473 0.000 0.915 259 Q HN 0.022 nan 8.270 nan 0.000 0.455 260 V N 1.730 121.496 119.914 -0.247 0.000 2.317 260 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 260 V C 1.866 177.963 176.094 0.005 0.000 1.065 260 V CA 2.259 64.527 62.300 -0.054 0.000 1.049 260 V CB -0.564 31.229 31.823 -0.049 0.000 0.651 260 V HN 0.442 nan 8.190 nan 0.000 0.450 261 D N -0.166 120.219 120.400 -0.025 0.000 2.104 261 D HA -0.149 4.490 4.640 -0.000 0.000 0.194 261 D C 2.295 178.606 176.300 0.018 0.000 0.994 261 D CA 1.792 55.794 54.000 0.004 0.000 0.830 261 D CB -0.148 40.640 40.800 -0.021 0.000 0.959 261 D HN 0.412 nan 8.370 nan 0.000 0.452 262 S N -0.892 114.806 115.700 -0.003 0.000 2.383 262 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 262 S C 2.170 176.789 174.600 0.030 0.000 1.030 262 S CA 0.935 59.139 58.200 0.007 0.000 1.002 262 S CB -0.301 62.894 63.200 -0.008 0.000 0.829 262 S HN 0.169 nan 8.310 nan 0.000 0.467 263 V N 1.892 121.840 119.914 0.055 0.000 2.323 263 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 263 V C 2.151 178.274 176.094 0.049 0.000 1.041 263 V CA 1.368 63.709 62.300 0.068 0.000 1.025 263 V CB -0.631 31.278 31.823 0.144 0.000 0.656 263 V HN 0.415 nan 8.190 nan 0.000 0.451 264 L N -0.493 120.774 121.223 0.074 0.000 2.046 264 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 264 L C 2.576 179.539 176.870 0.155 0.000 1.077 264 L CA 1.681 56.582 54.840 0.102 0.000 0.747 264 L CB -0.671 41.504 42.059 0.192 0.000 0.896 264 L HN 0.283 nan 8.230 nan 0.000 0.432 265 K N 0.094 120.570 120.400 0.126 0.000 2.103 265 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 265 K C 2.232 178.877 176.600 0.076 0.000 1.048 265 K CA 1.483 57.840 56.287 0.116 0.000 0.930 265 K CB -0.279 32.260 32.500 0.064 0.000 0.716 265 K HN 0.318 nan 8.250 nan 0.000 0.444 266 A N 1.404 124.242 122.820 0.029 0.000 1.898 266 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 266 A C 2.095 179.658 177.584 -0.034 0.000 1.181 266 A CA 1.071 53.104 52.037 -0.006 0.000 0.620 266 A CB -0.545 18.440 19.000 -0.025 0.000 0.819 266 A HN 0.240 nan 8.150 nan 0.000 0.442 267 L N -1.409 119.763 121.223 -0.084 0.000 2.013 267 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 267 L C 1.818 178.546 176.870 -0.236 0.000 1.073 267 L CA 1.995 56.703 54.840 -0.219 0.000 0.753 267 L CB -0.730 41.057 42.059 -0.454 0.000 0.890 267 L HN 0.477 nan 8.230 nan 0.000 0.432 268 Y N -1.044 119.287 120.300 0.051 0.000 2.470 268 Y HA 0.167 4.717 4.550 -0.000 0.000 0.284 268 Y C 2.321 178.235 175.900 0.024 0.000 1.188 268 Y CA 0.387 58.510 58.100 0.039 0.000 1.269 268 Y CB -0.716 37.763 38.460 0.032 0.000 1.094 268 Y HN 0.366 nan 8.280 nan 0.000 0.518 269 S N -2.318 113.453 115.700 0.119 0.000 2.593 269 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 269 S C 0.679 175.307 174.600 0.047 0.000 0.966 269 S CA 0.033 58.275 58.200 0.069 0.000 0.914 269 S CB -0.133 63.087 63.200 0.034 0.000 0.776 269 S HN 0.089 nan 8.310 nan 0.000 0.523 270 T N 2.625 117.210 114.554 0.052 0.000 2.906 270 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 270 T C -2.391 172.349 174.700 0.066 0.000 1.061 270 T CA -1.452 60.671 62.100 0.038 0.000 1.000 270 T CB 1.813 70.688 68.868 0.011 0.000 1.103 270 T HN -0.208 nan 8.240 nan 0.000 0.486 271 P HA -0.050 nan 4.420 nan 0.000 0.220 271 P C 1.193 178.536 177.300 0.071 0.000 1.144 271 P CA 0.631 63.767 63.100 0.061 0.000 0.800 271 P CB -0.015 31.709 31.700 0.040 0.000 0.772 272 A N -0.181 122.686 122.820 0.079 0.000 2.015 272 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 272 A C 2.452 180.092 177.584 0.093 0.000 1.163 272 A CA 1.724 53.826 52.037 0.108 0.000 0.646 272 A CB -1.684 17.441 19.000 0.209 0.000 0.806 272 A HN 0.285 nan 8.150 nan 0.000 0.448 273 G N -0.321 108.528 108.800 0.080 0.000 2.446 273 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 273 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 273 G C 1.740 176.725 174.900 0.142 0.000 1.168 273 G CA 0.893 45.987 45.100 -0.011 0.000 0.771 273 G HN 0.557 nan 8.290 nan 0.000 0.551 274 R N 0.327 120.962 120.500 0.226 0.000 2.235 274 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 274 R C 1.007 177.365 176.300 0.097 0.000 1.059 274 R CA 0.742 56.967 56.100 0.207 0.000 0.997 274 R CB 0.027 30.408 30.300 0.135 0.000 0.884 274 R HN 0.278 nan 8.270 nan 0.000 0.462 275 N N 0.098 118.822 118.700 0.041 0.000 2.322 275 N HA 0.006 4.746 4.740 -0.000 0.000 0.216 275 N C -0.622 174.823 175.510 -0.109 0.000 1.144 275 N CA 0.401 53.434 53.050 -0.027 0.000 0.830 275 N CB 0.962 39.429 38.487 -0.034 0.000 1.034 275 N HN -0.063 nan 8.380 nan 0.000 0.484 276 T N 1.035 115.539 114.554 -0.083 0.000 2.792 276 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 276 T C 0.453 175.082 174.700 -0.117 0.000 0.990 276 T CA -0.461 61.539 62.100 -0.167 0.000 0.960 276 T CB 1.624 70.429 68.868 -0.105 0.000 0.939 276 T HN -0.037 nan 8.240 nan 0.000 0.439 277 I N 3.368 123.789 120.570 -0.249 0.000 2.337 277 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 277 I C -0.204 175.945 176.117 0.052 0.000 1.046 277 I CA -0.522 60.720 61.300 -0.096 0.000 1.324 277 I CB 0.942 38.832 38.000 -0.184 0.000 1.409 277 I HN 0.263 nan 8.210 nan 0.000 0.494 278 V N 7.992 127.968 119.914 0.103 0.000 2.370 278 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 278 V C 0.077 176.201 176.094 0.049 0.000 1.029 278 V CA -0.582 61.779 62.300 0.103 0.000 0.870 278 V CB 1.627 33.518 31.823 0.113 0.000 0.984 278 V HN 0.361 nan 8.190 nan 0.000 0.451 279 V N 6.884 126.793 119.914 -0.007 0.000 2.435 279 V HA 0.573 4.692 4.120 -0.000 0.000 0.290 279 V C 0.052 176.102 176.094 -0.073 0.000 1.030 279 V CA -0.323 61.836 62.300 -0.236 0.000 0.881 279 V CB 1.592 33.234 31.823 -0.302 0.000 0.983 279 V HN 0.656 nan 8.190 nan 0.000 0.445 283 D N -0.123 120.198 120.400 -0.132 0.000 2.249 283 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 283 D C 0.511 176.785 176.300 -0.043 0.000 0.962 283 D CA 2.038 55.965 54.000 -0.122 0.000 0.860 283 D CB -0.214 40.542 40.800 -0.072 0.000 0.955 283 D HN 1.036 nan 8.370 nan 0.000 0.505 284 H N -4.011 115.047 119.070 -0.021 0.000 2.904 284 H HA 0.605 5.161 4.556 -0.000 0.000 0.290 284 H C -0.019 175.295 175.328 -0.023 0.000 1.437 284 H CA -0.833 55.193 56.048 -0.037 0.000 1.147 284 H CB 0.961 30.698 29.762 -0.042 0.000 1.824 284 H HN 0.008 nan 8.280 nan 0.000 0.505 285 G N -1.167 107.720 108.800 0.146 0.000 2.849 285 G HA2 0.414 4.374 3.960 -0.000 0.000 0.174 285 G HA3 0.414 4.374 3.960 -0.000 0.000 0.174 285 G C -1.108 173.894 174.900 0.170 0.000 1.370 285 G CA -0.111 45.066 45.100 0.129 0.000 1.040 285 G HN 0.792 nan 8.290 nan 0.000 0.582 286 D N -1.327 119.148 120.400 0.127 0.000 2.857 286 D HA 0.440 5.080 4.640 -0.000 0.000 0.227 286 D C 0.547 176.874 176.300 0.044 0.000 1.192 286 D CA -0.288 53.779 54.000 0.113 0.000 0.857 286 D CB 2.014 42.877 40.800 0.105 0.000 1.645 286 D HN 0.544 nan 8.370 nan 0.000 0.482 290 S N 1.009 116.757 115.700 0.079 0.000 2.516 290 S HA 0.406 4.876 4.470 -0.000 0.000 0.282 290 S C 0.523 175.037 174.600 -0.144 0.000 1.286 290 S CA 0.689 58.824 58.200 -0.108 0.000 1.066 290 S CB -0.276 62.870 63.200 -0.090 0.000 0.884 290 S HN 0.619 nan 8.310 nan 0.000 0.491 291 H N 1.339 120.241 119.070 -0.279 0.000 2.899 291 H HA -0.168 4.388 4.556 -0.000 0.000 0.282 291 H C 0.376 175.580 175.328 -0.207 0.000 1.198 291 H CA 0.954 56.789 56.048 -0.355 0.000 1.140 291 H CB -1.289 28.219 29.762 -0.423 0.000 1.317 291 H HN 0.671 nan 8.280 nan 0.000 0.375 295 T N 0.234 115.012 114.554 0.372 0.000 14.059 295 T HA -0.236 4.113 4.350 -0.000 0.000 0.419 295 T C 0.003 174.811 174.700 0.181 0.000 1.441 295 T CA 1.953 64.300 62.100 0.411 0.000 2.333 295 T CB -1.315 67.878 68.868 0.542 0.000 2.762 295 T HN 2.832 nan 8.240 nan 0.000 0.312 296 K N 1.766 122.194 120.400 0.047 0.000 2.543 296 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 296 K C -1.424 174.952 176.600 -0.373 0.000 0.934 296 K CA -0.578 55.603 56.287 -0.177 0.000 0.810 296 K CB 1.544 33.872 32.500 -0.287 0.000 1.315 296 K HN 1.449 nan 8.250 nan 0.000 0.433 297 H N 2.458 121.135 119.070 -0.656 0.000 3.069 297 H HA 0.288 4.844 4.556 -0.000 0.000 0.294 297 H C 0.438 175.061 175.328 -1.175 0.000 1.144 297 H CA 0.262 55.726 56.048 -0.973 0.000 1.579 297 H CB 0.397 29.559 29.762 -1.000 0.000 2.174 297 H HN 0.736 nan 8.280 nan 0.000 0.456 298 I N 0.943 120.029 120.570 -2.473 0.000 4.381 298 I HA -0.431 3.739 4.170 -0.000 0.000 0.070 298 I C 0.622 175.974 176.117 -1.275 0.000 0.586 298 I CA 1.766 61.841 61.300 -2.041 0.000 1.055 298 I CB -1.528 35.788 38.000 -1.141 0.000 0.943 298 I HN 0.634 nan 8.210 nan 0.000 0.171 299 S N 1.200 116.361 115.700 -0.899 0.000 2.603 299 S HA 0.462 4.932 4.470 -0.000 0.000 0.268 299 S C -0.149 173.915 174.600 -0.893 0.000 1.317 299 S CA -0.314 57.401 58.200 -0.807 0.000 1.012 299 S CB 1.066 63.916 63.200 -0.582 0.000 0.926 299 S HN 0.248 nan 8.310 nan 0.000 0.539 300 F N -0.576 119.046 119.950 -0.545 0.000 2.698 300 F HA 0.375 4.902 4.527 -0.000 0.000 0.304 300 F C -0.341 175.319 175.800 -0.234 0.000 1.108 300 F CA -1.123 56.691 58.000 -0.311 0.000 1.263 300 F CB -0.428 38.431 39.000 -0.235 0.000 1.013 300 F HN 0.474 nan 8.300 nan 0.000 0.532 301 Y N 0.851 121.184 120.300 0.055 0.000 2.578 301 Y HA -0.022 4.528 4.550 -0.000 0.000 0.339 301 Y C 1.748 177.692 175.900 0.072 0.000 1.231 301 Y CA -0.452 57.649 58.100 0.001 0.000 1.461 301 Y CB 0.134 38.520 38.460 -0.123 0.000 1.323 301 Y HN -0.007 nan 8.280 nan 0.000 0.590 302 D N 0.802 121.355 120.400 0.255 0.000 2.172 302 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 302 D C 0.596 176.934 176.300 0.064 0.000 0.999 302 D CA 1.394 55.480 54.000 0.143 0.000 0.856 302 D CB -0.051 40.813 40.800 0.106 0.000 0.934 302 D HN 0.660 nan 8.370 nan 0.000 0.453 306 N N 2.850 121.395 118.700 -0.259 0.000 2.609 306 N HA 0.527 5.267 4.740 -0.000 0.000 0.234 306 N C -0.058 175.271 175.510 -0.302 0.000 1.001 306 N CA -0.224 52.500 53.050 -0.543 0.000 0.926 306 N CB 1.433 39.530 38.487 -0.650 0.000 1.130 306 N HN 0.622 nan 8.380 nan 0.000 0.510 307 V N 1.756 121.526 119.914 -0.240 0.000 2.973 307 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 307 V C -2.348 173.683 176.094 -0.104 0.000 1.066 307 V CA -2.423 59.791 62.300 -0.143 0.000 1.021 307 V CB 1.107 32.866 31.823 -0.106 0.000 1.076 307 V HN 0.361 nan 8.190 nan 0.000 0.462 308 P HA 0.293 nan 4.420 nan 0.000 0.268 308 P C -1.145 176.371 177.300 0.360 0.000 1.204 308 P CA 0.394 63.586 63.100 0.154 0.000 0.768 308 P CB 0.011 31.819 31.700 0.180 0.000 0.842 309 F N 4.860 124.999 119.950 0.315 0.000 2.941 309 F HA 0.505 5.032 4.527 -0.000 0.000 0.359 309 F C -1.351 174.697 175.800 0.413 0.000 1.231 309 F CA -1.059 57.118 58.000 0.295 0.000 1.089 309 F CB 0.507 39.703 39.000 0.326 0.000 1.407 309 F HN 0.109 nan 8.300 nan 0.000 0.538 310 I N 5.775 126.437 120.570 0.154 0.000 2.533 310 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 310 I C -1.360 174.683 176.117 -0.122 0.000 1.056 310 I CA -0.567 60.787 61.300 0.090 0.000 1.057 310 I CB 2.116 40.173 38.000 0.096 0.000 1.240 310 I HN 0.256 nan 8.210 nan 0.000 0.423 311 F N 4.210 124.158 119.950 -0.002 0.000 2.551 311 F HA 0.860 5.387 4.527 -0.000 0.000 0.316 311 F C 0.064 175.878 175.800 0.023 0.000 1.089 311 F CA -0.609 57.405 58.000 0.022 0.000 0.915 311 F CB 2.253 41.267 39.000 0.024 0.000 1.186 311 F HN 0.434 nan 8.300 nan 0.000 0.456 312 A N 1.536 124.488 122.820 0.220 0.000 2.566 312 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 312 A C -0.544 177.123 177.584 0.138 0.000 1.059 312 A CA -0.040 52.086 52.037 0.148 0.000 0.691 312 A CB 1.623 20.685 19.000 0.104 0.000 1.282 312 A HN 1.518 nan 8.150 nan 0.000 0.401 313 G N 0.499 109.361 108.800 0.103 0.000 2.345 313 G HA2 0.523 4.482 3.960 -0.000 0.000 0.285 313 G HA3 0.523 4.482 3.960 -0.000 0.000 0.285 313 G C -3.388 171.540 174.900 0.047 0.000 1.297 313 G CA -0.184 44.962 45.100 0.078 0.000 0.875 313 G HN 0.774 nan 8.290 nan 0.000 0.506 314 P HA 0.283 nan 4.420 nan 0.000 0.260 314 P C 1.058 178.367 177.300 0.015 0.000 1.185 314 P CA 1.941 65.048 63.100 0.011 0.000 0.763 314 P CB 0.591 32.284 31.700 -0.011 0.000 0.776 315 G N 3.043 111.854 108.800 0.019 0.000 2.179 315 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 315 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 315 G C 0.052 174.968 174.900 0.026 0.000 0.977 315 G CA -0.228 44.886 45.100 0.023 0.000 0.641 315 G HN 0.530 nan 8.290 nan 0.000 0.533 316 I N 1.285 121.874 120.570 0.032 0.000 2.339 316 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 316 I C 0.430 176.558 176.117 0.018 0.000 0.994 316 I CA -0.893 60.426 61.300 0.031 0.000 1.191 316 I CB 1.617 39.655 38.000 0.064 0.000 1.343 316 I HN -0.069 nan 8.210 nan 0.000 0.458 317 K N 4.878 125.281 120.400 0.005 0.000 2.249 317 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 317 K C 0.018 176.610 176.600 -0.014 0.000 1.033 317 K CA -0.586 55.698 56.287 -0.004 0.000 0.946 317 K CB 1.143 33.639 32.500 -0.006 0.000 1.005 317 K HN 0.548 nan 8.250 nan 0.000 0.469 318 Q N 2.165 121.957 119.800 -0.014 0.000 2.300 318 Q HA -0.016 4.324 4.340 -0.000 0.000 0.280 318 Q C -0.748 175.231 176.000 -0.035 0.000 1.033 318 Q CA 0.901 56.690 55.803 -0.024 0.000 0.903 318 Q CB 0.447 29.172 28.738 -0.020 0.000 1.195 318 Q HN 0.528 nan 8.270 nan 0.000 0.386 319 Q N 3.776 123.544 119.800 -0.054 0.000 2.320 319 Q HA 0.195 4.535 4.340 -0.000 0.000 0.268 319 Q C 0.345 176.304 176.000 -0.068 0.000 1.023 319 Q CA -0.480 55.286 55.803 -0.061 0.000 0.744 319 Q CB 1.631 30.320 28.738 -0.082 0.000 1.246 319 Q HN 0.534 nan 8.270 nan 0.000 0.462 320 K N 0.317 120.686 120.400 -0.052 0.000 2.097 320 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 320 K C 0.964 177.528 176.600 -0.059 0.000 1.049 320 K CA 0.856 57.113 56.287 -0.051 0.000 0.933 320 K CB 0.069 32.547 32.500 -0.035 0.000 0.717 320 K HN 0.073 nan 8.250 nan 0.000 0.442 321 K N 2.143 122.511 120.400 -0.052 0.000 2.201 321 K HA 0.192 4.511 4.320 -0.000 0.000 0.278 321 K C -2.850 173.709 176.600 -0.068 0.000 1.027 321 K CA -2.178 54.083 56.287 -0.043 0.000 0.909 321 K CB 1.070 33.560 32.500 -0.016 0.000 1.062 321 K HN -0.157 nan 8.250 nan 0.000 0.465 322 P HA 0.012 nan 4.420 nan 0.000 0.264 322 P C -0.693 176.583 177.300 -0.040 0.000 1.193 322 P CA -0.227 62.811 63.100 -0.103 0.000 0.763 322 P CB 0.427 32.085 31.700 -0.071 0.000 0.810 323 V N 4.200 124.044 119.914 -0.117 0.000 2.425 323 V HA -0.010 4.110 4.120 -0.000 0.000 0.276 323 V C 1.080 177.228 176.094 0.091 0.000 1.017 323 V CA 0.887 63.170 62.300 -0.028 0.000 1.062 323 V CB -0.215 31.472 31.823 -0.226 0.000 0.997 323 V HN 0.694 nan 8.190 nan 0.000 0.476 324 D N 2.726 123.220 120.400 0.157 0.000 2.503 324 D HA -0.037 4.602 4.640 -0.000 0.000 0.218 324 D C 1.099 177.505 176.300 0.177 0.000 1.183 324 D CA -0.047 54.051 54.000 0.165 0.000 0.827 324 D CB -0.062 40.829 40.800 0.152 0.000 1.034 324 D HN 0.734 nan 8.370 nan 0.000 0.510 325 H N -0.055 119.093 119.070 0.130 0.000 2.529 325 H HA 0.374 4.930 4.556 -0.000 0.000 0.277 325 H C -0.196 175.214 175.328 0.138 0.000 1.004 325 H CA -0.320 55.797 56.048 0.115 0.000 1.167 325 H CB 0.411 30.224 29.762 0.085 0.000 1.445 325 H HN 0.074 nan 8.280 nan 0.000 0.554 326 L N 1.428 122.568 121.223 -0.138 0.000 2.370 326 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 326 L C -0.570 176.360 176.870 0.099 0.000 1.002 326 L CA -1.043 53.775 54.840 -0.036 0.000 0.818 326 L CB 3.092 45.101 42.059 -0.083 0.000 1.325 326 L HN -0.002 nan 8.230 nan 0.000 0.418 327 L N 1.794 123.091 121.223 0.123 0.000 2.257 327 L HA 0.439 4.778 4.340 -0.000 0.000 0.290 327 L C -0.039 176.930 176.870 0.165 0.000 1.044 327 L CA -0.059 54.876 54.840 0.159 0.000 0.810 327 L CB 1.417 43.552 42.059 0.127 0.000 1.193 327 L HN 0.575 nan 8.230 nan 0.000 0.425 328 T N 2.323 116.974 114.554 0.162 0.000 2.895 328 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 328 T C -0.416 174.296 174.700 0.020 0.000 1.014 328 T CA -0.365 61.795 62.100 0.101 0.000 1.037 328 T CB 1.686 70.575 68.868 0.035 0.000 1.006 328 T HN 0.509 nan 8.240 nan 0.000 0.468 329 Q N 3.782 123.544 119.800 -0.064 0.000 2.932 329 Q HA 0.313 4.653 4.340 -0.000 0.000 0.248 329 Q C -1.983 173.879 176.000 -0.231 0.000 0.982 329 Q CA -1.931 53.763 55.803 -0.182 0.000 0.730 329 Q CB 1.297 29.835 28.738 -0.333 0.000 1.249 329 Q HN 0.231 nan 8.270 nan 0.000 0.476 330 P HA -0.228 nan 4.420 nan 0.000 0.217 330 P C 0.827 177.939 177.300 -0.314 0.000 1.151 330 P CA 1.545 64.244 63.100 -0.669 0.000 0.849 330 P CB 0.260 31.284 31.700 -1.128 0.000 0.787 331 T N 0.299 114.691 114.554 -0.270 0.000 2.665 331 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 331 T C 1.914 176.534 174.700 -0.133 0.000 1.035 331 T CA 1.307 63.281 62.100 -0.211 0.000 1.151 331 T CB -0.750 68.012 68.868 -0.177 0.000 0.862 331 T HN 0.111 nan 8.240 nan 0.000 0.438 332 L N 0.429 121.596 121.223 -0.094 0.000 2.127 332 L HA 0.012 4.351 4.340 -0.000 0.000 0.203 332 L C 2.234 179.128 176.870 0.040 0.000 1.080 332 L CA 0.976 55.804 54.840 -0.020 0.000 0.768 332 L CB -0.384 41.674 42.059 -0.002 0.000 0.924 332 L HN 0.130 nan 8.230 nan 0.000 0.444 333 D N -0.091 120.348 120.400 0.065 0.000 2.323 333 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 333 D C 2.024 178.437 176.300 0.188 0.000 0.973 333 D CA 0.517 54.597 54.000 0.133 0.000 0.874 333 D CB 0.191 41.091 40.800 0.167 0.000 0.930 333 D HN 0.111 nan 8.370 nan 0.000 0.521 334 L N 0.723 122.066 121.223 0.199 0.000 2.056 334 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 334 L C 2.082 179.076 176.870 0.207 0.000 1.078 334 L CA 1.163 56.178 54.840 0.293 0.000 0.749 334 L CB -0.507 41.694 42.059 0.237 0.000 0.901 334 L HN 0.008 nan 8.230 nan 0.000 0.433 335 L N 0.237 121.548 121.223 0.147 0.000 1.955 335 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 335 L C -0.397 176.548 176.870 0.124 0.000 1.072 335 L CA 1.871 56.796 54.840 0.142 0.000 0.755 335 L CB -1.514 40.617 42.059 0.119 0.000 0.888 335 L HN 0.226 nan 8.230 nan 0.000 0.432 336 P HA -0.130 nan 4.420 nan 0.000 0.216 336 P C 1.507 178.852 177.300 0.076 0.000 1.150 336 P CA 1.778 64.919 63.100 0.069 0.000 0.837 336 P CB -0.220 31.509 31.700 0.048 0.000 0.786 337 T N 0.712 115.329 114.554 0.106 0.000 2.708 337 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 337 T C 1.968 176.752 174.700 0.141 0.000 1.037 337 T CA 1.149 63.309 62.100 0.100 0.000 1.146 337 T CB -0.772 68.162 68.868 0.111 0.000 0.865 337 T HN 0.072 nan 8.240 nan 0.000 0.435 338 L N 0.273 121.591 121.223 0.158 0.000 2.072 338 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 338 L C 2.936 179.845 176.870 0.065 0.000 1.079 338 L CA 0.755 55.629 54.840 0.057 0.000 0.752 338 L CB -0.746 41.211 42.059 -0.170 0.000 0.906 338 L HN 0.370 nan 8.230 nan 0.000 0.436 339 C N -0.169 119.190 119.300 0.098 0.000 2.413 339 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 339 C C 2.610 177.583 174.990 -0.029 0.000 1.236 339 C CA 0.966 59.961 59.018 -0.040 0.000 1.735 339 C CB -0.714 27.015 27.740 -0.019 0.000 2.031 339 C HN 0.578 nan 8.230 nan 0.000 0.474 340 D N 0.621 121.039 120.400 0.031 0.000 2.106 340 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 340 D C 1.934 178.288 176.300 0.090 0.000 0.997 340 D CA 1.436 55.463 54.000 0.045 0.000 0.834 340 D CB -0.362 40.465 40.800 0.045 0.000 0.956 340 D HN 0.447 nan 8.370 nan 0.000 0.448 341 L N -0.101 121.222 121.223 0.166 0.000 2.201 341 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 341 L C 2.347 179.419 176.870 0.336 0.000 1.105 341 L CA 0.986 55.986 54.840 0.268 0.000 0.775 341 L CB -0.197 42.121 42.059 0.433 0.000 0.913 341 L HN 0.012 nan 8.230 nan 0.000 0.440 342 A N -0.574 122.421 122.820 0.292 0.000 2.238 342 A HA 0.348 4.668 4.320 -0.000 0.000 0.210 342 A C 1.621 179.266 177.584 0.101 0.000 1.179 342 A CA 0.579 52.770 52.037 0.258 0.000 0.827 342 A CB -0.223 18.730 19.000 -0.079 0.000 0.856 342 A HN 0.432 nan 8.150 nan 0.000 0.488 343 G N -0.443 108.385 108.800 0.047 0.000 2.225 343 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 343 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 343 G C -0.124 174.753 174.900 -0.038 0.000 1.060 343 G CA 0.412 45.522 45.100 0.017 0.000 0.833 343 G HN 0.461 nan 8.290 nan 0.000 0.498 344 I N 0.779 121.286 120.570 -0.106 0.000 2.404 344 I HA 0.610 4.780 4.170 -0.000 0.000 0.293 344 I C 0.888 176.948 176.117 -0.095 0.000 0.992 344 I CA -0.734 60.474 61.300 -0.153 0.000 1.149 344 I CB 1.858 39.650 38.000 -0.348 0.000 1.315 344 I HN 0.330 nan 8.210 nan 0.000 0.446 345 A N 6.358 129.138 122.820 -0.067 0.000 2.488 345 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 345 A C -0.261 177.300 177.584 -0.039 0.000 1.083 345 A CA -0.113 51.900 52.037 -0.041 0.000 0.768 345 A CB 0.246 19.228 19.000 -0.030 0.000 1.017 345 A HN 0.477 nan 8.150 nan 0.000 0.496 346 V N 5.378 125.278 119.914 -0.022 0.000 2.435 346 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 346 V C -1.959 174.132 176.094 -0.006 0.000 1.030 346 V CA -1.344 60.950 62.300 -0.010 0.000 0.881 346 V CB 1.243 33.067 31.823 0.003 0.000 0.983 346 V HN 0.879 nan 8.190 nan 0.000 0.445 347 P HA 0.034 nan 4.420 nan 0.000 0.261 347 P C 0.675 177.974 177.300 -0.001 0.000 1.173 347 P CA 0.176 63.275 63.100 -0.003 0.000 0.760 347 P CB 0.626 32.327 31.700 0.000 0.000 0.783 348 A N 4.080 126.897 122.820 -0.004 0.000 2.070 348 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 348 A C 1.827 179.409 177.584 -0.003 0.000 1.159 348 A CA 1.398 53.432 52.037 -0.004 0.000 0.656 348 A CB -0.660 18.337 19.000 -0.005 0.000 0.800 348 A HN 0.698 nan 8.150 nan 0.000 0.453 349 E N 0.292 120.490 120.200 -0.003 0.000 2.274 349 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 349 E C -0.207 176.392 176.600 -0.002 0.000 0.996 349 E CA 0.369 56.766 56.400 -0.005 0.000 0.840 349 E CB -0.236 29.459 29.700 -0.008 0.000 0.772 349 E HN 0.238 nan 8.360 nan 0.000 0.491 350 K N 1.185 121.587 120.400 0.003 0.000 2.416 350 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 350 K C 0.557 177.167 176.600 0.016 0.000 1.037 350 K CA 0.530 56.823 56.287 0.010 0.000 0.995 350 K CB 1.261 33.771 32.500 0.018 0.000 0.938 350 K HN 0.154 nan 8.250 nan 0.000 0.475 351 A N 3.280 126.115 122.820 0.025 0.000 2.218 351 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 351 A C 1.110 178.745 177.584 0.084 0.000 1.168 351 A CA 0.590 52.654 52.037 0.045 0.000 0.804 351 A CB -0.100 18.931 19.000 0.051 0.000 0.834 351 A HN 0.687 nan 8.150 nan 0.000 0.482 352 G N -0.486 108.359 108.800 0.075 0.000 2.636 352 G HA2 0.449 4.409 3.960 -0.000 0.000 0.246 352 G HA3 0.449 4.409 3.960 -0.000 0.000 0.246 352 G C -0.342 174.579 174.900 0.036 0.000 1.216 352 G CA -0.284 44.879 45.100 0.105 0.000 0.854 352 G HN 0.263 nan 8.290 nan 0.000 0.572 353 I N 0.581 121.155 120.570 0.006 0.000 2.418 353 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 353 I C 0.572 176.669 176.117 -0.034 0.000 1.008 353 I CA -0.554 60.692 61.300 -0.090 0.000 1.104 353 I CB 1.931 39.752 38.000 -0.299 0.000 1.264 353 I HN 0.473 nan 8.210 nan 0.000 0.438 354 S N 5.895 121.582 115.700 -0.022 0.000 2.544 354 S HA 0.146 4.616 4.470 -0.000 0.000 0.290 354 S C 0.802 175.375 174.600 -0.044 0.000 1.276 354 S CA -0.079 58.113 58.200 -0.013 0.000 1.075 354 S CB 0.268 63.467 63.200 -0.001 0.000 0.849 354 S HN 0.544 nan 8.310 nan 0.000 0.494 355 L N 4.979 126.155 121.223 -0.078 0.000 2.629 355 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 355 L C 2.270 179.083 176.870 -0.095 0.000 1.151 355 L CA 0.297 55.070 54.840 -0.112 0.000 0.924 355 L CB -0.559 41.341 42.059 -0.265 0.000 1.137 355 L HN 0.852 nan 8.230 nan 0.000 0.457 356 A N 0.979 123.759 122.820 -0.067 0.000 1.940 356 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 356 A C -0.238 177.337 177.584 -0.014 0.000 1.176 356 A CA 1.373 53.386 52.037 -0.040 0.000 0.631 356 A CB -1.326 17.678 19.000 0.006 0.000 0.814 356 A HN 0.270 nan 8.150 nan 0.000 0.446 357 P HA -0.122 nan 4.420 nan 0.000 0.214 357 P C 1.551 178.868 177.300 0.029 0.000 1.163 357 P CA 1.945 65.055 63.100 0.016 0.000 0.883 357 P CB -0.337 31.374 31.700 0.019 0.000 0.788 358 T N -0.025 114.560 114.554 0.050 0.000 2.699 358 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 358 T C 1.744 176.464 174.700 0.034 0.000 1.036 358 T CA 1.225 63.375 62.100 0.084 0.000 1.147 358 T CB -1.015 67.960 68.868 0.177 0.000 0.862 358 T HN 0.058 nan 8.240 nan 0.000 0.446 359 L N 0.180 121.403 121.223 -0.001 0.000 2.141 359 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 359 L C 2.540 179.402 176.870 -0.014 0.000 1.094 359 L CA 1.227 56.042 54.840 -0.041 0.000 0.763 359 L CB -0.397 41.592 42.059 -0.116 0.000 0.908 359 L HN 0.141 nan 8.230 nan 0.000 0.437 360 R N 0.064 120.564 120.500 -0.000 0.000 2.310 360 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 360 R C 1.103 177.408 176.300 0.009 0.000 0.933 360 R CA 0.554 56.659 56.100 0.008 0.000 1.054 360 R CB 0.102 30.411 30.300 0.014 0.000 0.985 360 R HN 0.402 nan 8.270 nan 0.000 0.489 361 G N 1.621 110.427 108.800 0.010 0.000 2.160 361 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 361 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 361 G C -0.313 174.597 174.900 0.016 0.000 1.022 361 G CA 0.036 45.142 45.100 0.011 0.000 0.741 361 G HN 0.393 nan 8.290 nan 0.000 0.508 362 E N -0.252 119.961 120.200 0.023 0.000 2.239 362 E HA 0.542 4.892 4.350 -0.000 0.000 0.261 362 E C 0.408 177.031 176.600 0.038 0.000 1.016 362 E CA -0.935 55.479 56.400 0.024 0.000 0.882 362 E CB 1.073 30.786 29.700 0.020 0.000 1.190 362 E HN 0.149 nan 8.360 nan 0.000 0.415 363 K N 1.434 121.855 120.400 0.035 0.000 2.326 363 K HA 0.041 4.361 4.320 -0.000 0.000 0.275 363 K C -0.297 176.337 176.600 0.057 0.000 1.018 363 K CA -0.080 56.236 56.287 0.049 0.000 0.962 363 K CB 0.788 33.307 32.500 0.032 0.000 0.953 363 K HN 0.305 nan 8.250 nan 0.000 0.475 364 Q N 3.013 122.866 119.800 0.087 0.000 2.503 364 Q HA 0.059 4.399 4.340 -0.000 0.000 0.227 364 Q C 0.107 176.137 176.000 0.050 0.000 1.109 364 Q CA 0.251 56.097 55.803 0.071 0.000 0.922 364 Q CB 0.562 29.362 28.738 0.103 0.000 1.249 364 Q HN 0.382 nan 8.270 nan 0.000 0.530 365 K N 2.055 122.470 120.400 0.026 0.000 2.243 365 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 365 K C 0.149 176.747 176.600 -0.003 0.000 1.051 365 K CA 0.437 56.733 56.287 0.016 0.000 0.970 365 K CB 0.396 32.903 32.500 0.011 0.000 0.755 365 K HN 0.236 nan 8.250 nan 0.000 0.465 366 K N 1.852 122.239 120.400 -0.022 0.000 2.213 366 K HA 0.129 4.449 4.320 -0.000 0.000 0.270 366 K C -0.920 175.625 176.600 -0.091 0.000 1.002 366 K CA -0.278 55.974 56.287 -0.057 0.000 0.868 366 K CB 1.241 33.700 32.500 -0.069 0.000 1.093 366 K HN 0.005 nan 8.250 nan 0.000 0.454 367 S N 2.585 118.217 115.700 -0.113 0.000 2.570 367 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 367 S C -1.200 173.295 174.600 -0.176 0.000 1.149 367 S CA -1.058 57.058 58.200 -0.140 0.000 0.837 367 S CB 0.926 64.109 63.200 -0.029 0.000 1.124 367 S HN 0.602 nan 8.310 nan 0.000 0.465 368 H N 2.472 121.511 119.070 -0.052 0.000 2.819 368 H HA 0.284 4.840 4.556 -0.000 0.000 0.303 368 H C -1.382 173.893 175.328 -0.088 0.000 1.058 368 H CA -1.238 54.743 56.048 -0.111 0.000 1.471 368 H CB 1.194 30.879 29.762 -0.128 0.000 1.480 368 H HN 0.559 nan 8.280 nan 0.000 0.517 369 P HA -0.073 nan 4.420 nan 0.000 0.225 369 P C -0.476 176.916 177.300 0.154 0.000 1.156 369 P CA 1.069 64.208 63.100 0.064 0.000 0.787 369 P CB 0.391 32.144 31.700 0.088 0.000 0.802 370 Y N -2.060 118.274 120.300 0.057 0.000 2.624 370 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 370 Y C -1.118 174.737 175.900 -0.075 0.000 1.155 370 Y CA -2.005 56.090 58.100 -0.007 0.000 1.046 370 Y CB 0.812 39.256 38.460 -0.027 0.000 1.316 370 Y HN -0.186 nan 8.280 nan 0.000 0.457 371 V N -0.449 119.443 119.914 -0.036 0.000 3.001 371 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 371 V C -1.209 174.755 176.094 -0.216 0.000 1.099 371 V CA -1.135 61.033 62.300 -0.220 0.000 0.989 371 V CB 1.346 33.030 31.823 -0.232 0.000 1.040 371 V HN 0.845 nan 8.190 nan 0.000 0.434 372 V N 1.362 121.090 119.914 -0.311 0.000 2.914 372 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 372 V C -0.101 175.769 176.094 -0.374 0.000 1.084 372 V CA -0.196 61.842 62.300 -0.438 0.000 0.963 372 V CB 2.078 33.419 31.823 -0.803 0.000 1.025 372 V HN 1.189 nan 8.190 nan 0.000 0.432 373 S N 1.475 116.911 115.700 -0.440 0.000 2.595 373 S HA 0.694 5.163 4.470 -0.000 0.000 0.281 373 S C -1.375 173.037 174.600 -0.313 0.000 1.117 373 S CA -0.636 57.396 58.200 -0.281 0.000 0.873 373 S CB 1.863 64.977 63.200 -0.144 0.000 1.108 373 S HN 0.790 nan 8.310 nan 0.000 0.477 374 E N 1.739 121.955 120.200 0.027 0.000 2.266 374 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 374 E C -1.620 175.227 176.600 0.411 0.000 0.879 374 E CA -0.712 55.772 56.400 0.139 0.000 0.762 374 E CB 1.888 31.634 29.700 0.077 0.000 1.199 374 E HN 0.592 nan 8.360 nan 0.000 0.422 375 W N 3.030 124.485 121.300 0.258 0.000 2.819 375 W HA 0.272 4.932 4.660 -0.000 0.000 0.337 375 W C -0.853 175.762 176.519 0.160 0.000 1.077 375 W CA -0.218 57.192 57.345 0.108 0.000 1.226 375 W CB 1.814 31.235 29.460 -0.064 0.000 1.419 375 W HN 0.830 nan 8.180 nan 0.000 0.502 376 H N 2.158 120.664 119.070 -0.941 0.000 2.286 376 H HA 0.320 4.876 4.556 -0.000 0.000 0.163 376 H C -0.430 174.516 175.328 -0.636 0.000 1.015 376 H CA 1.193 56.932 56.048 -0.514 0.000 1.107 376 H CB 1.372 30.922 29.762 -0.353 0.000 1.050 376 H HN 0.257 nan 8.280 nan 0.000 0.360 377 S N -1.490 113.742 115.700 -0.780 0.000 2.625 377 S HA 0.252 4.722 4.470 -0.000 0.000 0.271 377 S C 0.087 174.357 174.600 -0.549 0.000 1.161 377 S CA -0.192 57.747 58.200 -0.434 0.000 0.820 377 S CB 1.571 64.675 63.200 -0.161 0.000 1.137 377 S HN 0.500 nan 8.310 nan 0.000 0.470 378 E N 0.149 120.287 120.200 -0.103 0.000 2.083 378 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 378 E C -0.032 176.328 176.600 -0.400 0.000 0.950 378 E CA 0.534 56.841 56.400 -0.155 0.000 0.849 378 E CB 0.055 29.914 29.700 0.264 0.000 0.827 378 E HN 0.708 nan 8.360 nan 0.000 0.465 379 Y N 0.622 120.945 120.300 0.039 0.000 2.682 379 Y HA 0.223 4.773 4.550 -0.000 0.000 0.251 379 Y C -0.516 175.204 175.900 -0.299 0.000 1.172 379 Y CA -0.158 57.864 58.100 -0.131 0.000 1.186 379 Y CB 1.105 39.468 38.460 -0.163 0.000 1.216 379 Y HN 0.054 nan 8.280 nan 0.000 0.540 380 E N -2.592 117.575 120.200 -0.054 0.000 3.070 380 E HA -0.312 4.038 4.350 -0.000 0.000 0.285 380 E C 0.211 176.774 176.600 -0.062 0.000 0.972 380 E CA 0.947 57.313 56.400 -0.056 0.000 0.915 380 E CB -2.467 27.203 29.700 -0.049 0.000 1.466 380 E HN 0.551 nan 8.360 nan 0.000 0.432 381 Y N 0.276 120.669 120.300 0.154 0.000 2.133 381 Y HA 0.001 4.550 4.550 -0.000 0.000 0.287 381 Y C 1.849 177.812 175.900 0.106 0.000 1.134 381 Y CA 1.384 59.557 58.100 0.122 0.000 1.133 381 Y CB 0.230 38.771 38.460 0.135 0.000 0.987 381 Y HN -0.014 nan 8.280 nan 0.000 0.502 382 V N 0.588 120.680 119.914 0.297 0.000 2.448 382 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 382 V C -0.350 175.827 176.094 0.139 0.000 1.025 382 V CA -0.875 61.548 62.300 0.204 0.000 0.859 382 V CB 1.550 33.514 31.823 0.235 0.000 0.988 382 V HN 0.045 nan 8.190 nan 0.000 0.431 383 T N 2.903 117.484 114.554 0.045 0.000 2.821 383 T HA 0.361 4.711 4.350 -0.000 0.000 0.307 383 T C 0.138 174.815 174.700 -0.039 0.000 1.034 383 T CA -0.167 61.882 62.100 -0.085 0.000 0.953 383 T CB 0.824 69.592 68.868 -0.167 0.000 0.968 383 T HN 0.726 nan 8.240 nan 0.000 0.462 384 T N 5.319 119.903 114.554 0.050 0.000 3.305 384 T HA 0.395 4.745 4.350 -0.000 0.000 0.348 384 T C -2.809 172.068 174.700 0.296 0.000 1.394 384 T CA -1.789 60.399 62.100 0.146 0.000 1.549 384 T CB 0.017 68.976 68.868 0.151 0.000 0.962 384 T HN 0.149 nan 8.240 nan 0.000 0.609 385 P HA 0.441 nan 4.420 nan 0.000 0.266 385 P C 0.094 177.739 177.300 0.574 0.000 1.195 385 P CA 0.268 63.587 63.100 0.365 0.000 0.768 385 P CB 0.759 32.674 31.700 0.359 0.000 0.838 386 G N 1.622 110.714 108.800 0.486 0.000 2.690 386 G HA2 0.720 4.680 3.960 -0.000 0.000 0.291 386 G HA3 0.720 4.680 3.960 -0.000 0.000 0.291 386 G C -1.282 173.556 174.900 -0.103 0.000 1.403 386 G CA -0.510 44.670 45.100 0.133 0.000 0.864 386 G HN 0.246 nan 8.290 nan 0.000 0.480 390 R N 3.155 123.567 120.500 -0.146 0.000 2.246 390 R HA 0.755 5.095 4.340 -0.000 0.000 0.332 390 R C 0.300 176.621 176.300 0.035 0.000 0.974 390 R CA 0.417 56.419 56.100 -0.162 0.000 0.837 390 R CB 1.237 31.193 30.300 -0.573 0.000 1.145 390 R HN 0.933 nan 8.270 nan 0.000 0.467 391 G N 3.404 112.311 108.800 0.178 0.000 2.557 391 G HA2 0.308 4.268 3.960 -0.000 0.000 0.302 391 G HA3 0.308 4.268 3.960 -0.000 0.000 0.302 391 G C -1.746 173.273 174.900 0.198 0.000 1.311 391 G CA -1.578 43.678 45.100 0.261 0.000 1.030 391 G HN 0.501 nan 8.290 nan 0.000 0.509 392 P HA -0.072 nan 4.420 nan 0.000 0.217 392 P C 1.483 178.855 177.300 0.119 0.000 1.148 392 P CA 1.309 64.500 63.100 0.151 0.000 0.828 392 P CB 0.290 32.080 31.700 0.149 0.000 0.783 393 R N -3.686 116.890 120.500 0.126 0.000 2.551 393 R HA 0.151 4.491 4.340 -0.000 0.000 0.202 393 R C 0.004 176.170 176.300 -0.224 0.000 0.861 393 R CA 0.093 56.158 56.100 -0.059 0.000 1.018 393 R CB 0.468 30.685 30.300 -0.139 0.000 1.435 393 R HN 0.025 nan 8.270 nan 0.000 0.659 394 Y N 1.344 121.680 120.300 0.060 0.000 2.387 394 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 394 Y C -0.337 175.506 175.900 -0.096 0.000 1.133 394 Y CA -0.600 57.449 58.100 -0.085 0.000 1.152 394 Y CB 1.393 39.651 38.460 -0.336 0.000 1.215 394 Y HN -0.205 nan 8.280 nan 0.000 0.466 395 K N 2.902 123.358 120.400 0.093 0.000 2.307 395 K HA 0.282 4.602 4.320 -0.000 0.000 0.263 395 K C -1.940 174.695 176.600 0.057 0.000 0.973 395 K CA -0.650 55.673 56.287 0.060 0.000 0.846 395 K CB 0.754 33.321 32.500 0.111 0.000 1.100 395 K HN 0.732 nan 8.250 nan 0.000 0.438 396 Y N 2.352 122.573 120.300 -0.131 0.000 2.360 396 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 396 Y C -0.997 174.821 175.900 -0.137 0.000 1.039 396 Y CA -0.188 57.829 58.100 -0.138 0.000 1.109 396 Y CB 2.020 40.419 38.460 -0.102 0.000 1.201 396 Y HN 0.512 nan 8.280 nan 0.000 0.458 397 T N 6.386 120.497 114.554 -0.738 0.000 2.861 397 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 397 T C -1.899 172.279 174.700 -0.870 0.000 1.003 397 T CA -0.534 61.151 62.100 -0.692 0.000 0.977 397 T CB 0.398 69.146 68.868 -0.198 0.000 0.996 397 T HN 0.710 nan 8.240 nan 0.000 0.448 398 H N 2.715 121.298 119.070 -0.812 0.000 2.600 398 H HA 0.466 5.022 4.556 -0.000 0.000 0.357 398 H C -1.751 173.395 175.328 -0.304 0.000 1.106 398 H CA -0.502 55.301 56.048 -0.408 0.000 1.193 398 H CB 1.289 30.936 29.762 -0.191 0.000 1.594 398 H HN 0.591 nan 8.280 nan 0.000 0.526 399 Y N 4.018 124.028 120.300 -0.483 0.000 2.425 399 Y HA 0.155 4.705 4.550 -0.000 0.000 0.344 399 Y C 1.287 177.023 175.900 -0.274 0.000 0.969 399 Y CA -0.769 57.243 58.100 -0.145 0.000 1.052 399 Y CB 1.978 40.393 38.460 -0.075 0.000 1.215 399 Y HN 0.511 nan 8.280 nan 0.000 0.451 400 L N 0.637 121.978 121.223 0.196 0.000 2.046 400 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 400 L C 1.091 177.994 176.870 0.055 0.000 1.077 400 L CA 1.292 56.185 54.840 0.089 0.000 0.747 400 L CB -0.062 41.996 42.059 -0.003 0.000 0.896 400 L HN 0.636 nan 8.230 nan 0.000 0.432 401 E N 0.572 120.822 120.200 0.083 0.000 2.161 401 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 401 E C 0.803 177.417 176.600 0.023 0.000 1.185 401 E CA 0.578 57.005 56.400 0.044 0.000 0.938 401 E CB -0.068 29.657 29.700 0.041 0.000 1.023 401 E HN 0.393 nan 8.360 nan 0.000 0.433 402 G N 5.137 113.948 108.800 0.019 0.000 2.157 402 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.239 402 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.239 402 G C 0.444 175.356 174.900 0.021 0.000 0.982 402 G CA -0.016 45.095 45.100 0.018 0.000 0.650 402 G HN 0.801 nan 8.290 nan 0.000 0.527 403 N N 0.032 118.741 118.700 0.015 0.000 2.707 403 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 403 N C 0.935 176.426 175.510 -0.033 0.000 0.998 403 N CA 1.229 54.284 53.050 0.009 0.000 0.751 403 N CB -0.896 37.667 38.487 0.127 0.000 0.920 403 N HN 1.434 nan 8.380 nan 0.000 0.539 404 G N 0.525 109.285 108.800 -0.067 0.000 2.467 404 G HA2 0.393 4.353 3.960 -0.000 0.000 0.257 404 G HA3 0.393 4.353 3.960 -0.000 0.000 0.257 404 G C -0.323 174.570 174.900 -0.013 0.000 1.227 404 G CA -0.183 44.917 45.100 0.001 0.000 0.835 404 G HN 0.400 nan 8.290 nan 0.000 0.556 405 E N 0.458 120.684 120.200 0.043 0.000 2.314 405 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 405 E C -0.932 175.662 176.600 -0.010 0.000 0.884 405 E CA -0.525 55.893 56.400 0.030 0.000 0.753 405 E CB 2.683 32.489 29.700 0.177 0.000 1.213 405 E HN 0.581 nan 8.360 nan 0.000 0.432 406 E N 1.364 121.506 120.200 -0.096 0.000 2.244 406 E HA 0.632 4.982 4.350 -0.000 0.000 0.266 406 E C -1.422 175.018 176.600 -0.268 0.000 0.914 406 E CA -1.016 55.255 56.400 -0.214 0.000 0.794 406 E CB 2.312 31.929 29.700 -0.138 0.000 1.210 406 E HN 0.111 nan 8.360 nan 0.000 0.414 407 L N 2.385 123.303 121.223 -0.507 0.000 2.516 407 L HA 0.440 4.780 4.340 -0.000 0.000 0.267 407 L C -2.151 174.391 176.870 -0.547 0.000 0.957 407 L CA -0.347 54.280 54.840 -0.354 0.000 0.860 407 L CB 1.026 42.965 42.059 -0.201 0.000 1.265 407 L HN 0.472 nan 8.230 nan 0.000 0.403 408 Y N 2.620 122.945 120.300 0.040 0.000 2.477 408 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 408 Y C -0.059 175.869 175.900 0.047 0.000 0.981 408 Y CA -0.812 57.308 58.100 0.032 0.000 1.033 408 Y CB 1.795 40.285 38.460 0.049 0.000 1.245 408 Y HN 0.583 nan 8.280 nan 0.000 0.455 412 K N 0.410 120.801 120.400 -0.016 0.000 2.356 412 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 412 K C -0.202 176.406 176.600 0.014 0.000 1.037 412 K CA 0.931 57.224 56.287 0.010 0.000 1.014 412 K CB 0.425 32.942 32.500 0.029 0.000 0.815 412 K HN 0.020 nan 8.250 nan 0.000 0.507 413 D N 0.439 120.846 120.400 0.012 0.000 2.772 413 D HA 0.111 4.751 4.640 -0.000 0.000 0.326 413 D C -1.977 174.328 176.300 0.008 0.000 1.207 413 D CA -1.958 52.053 54.000 0.017 0.000 0.777 413 D CB 0.877 41.706 40.800 0.050 0.000 1.169 413 D HN -0.152 nan 8.370 nan 0.000 0.506 414 P HA -0.008 nan 4.420 nan 0.000 0.220 414 P C 1.423 178.717 177.300 -0.010 0.000 1.148 414 P CA 0.656 63.764 63.100 0.014 0.000 0.803 414 P CB 0.226 31.940 31.700 0.023 0.000 0.782 415 G N -0.114 108.660 108.800 -0.043 0.000 2.744 415 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.211 415 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.211 415 G C 0.270 175.090 174.900 -0.134 0.000 1.143 415 G CA -0.092 44.953 45.100 -0.092 0.000 0.788 415 G HN 0.291 nan 8.290 nan 0.000 0.534 416 E N -1.071 119.034 120.200 -0.160 0.000 2.320 416 E HA -0.220 4.130 4.350 -0.000 0.000 0.234 416 E C 1.181 177.603 176.600 -0.297 0.000 1.183 416 E CA 0.178 56.310 56.400 -0.445 0.000 0.713 416 E CB -0.899 28.357 29.700 -0.740 0.000 1.226 416 E HN 0.551 nan 8.360 nan 0.000 0.382 417 R N -0.183 120.260 120.500 -0.094 0.000 2.265 417 R HA 0.051 4.391 4.340 -0.000 0.000 0.194 417 R C 0.193 176.515 176.300 0.037 0.000 0.931 417 R CA 0.273 56.338 56.100 -0.058 0.000 1.032 417 R CB 0.538 30.779 30.300 -0.097 0.000 0.980 417 R HN -0.166 nan 8.270 nan 0.000 0.497 418 K N 1.454 121.947 120.400 0.155 0.000 2.572 418 K HA 0.185 4.505 4.320 -0.000 0.000 0.244 418 K C -1.112 175.602 176.600 0.189 0.000 0.965 418 K CA -0.938 55.430 56.287 0.136 0.000 0.943 418 K CB 1.162 33.700 32.500 0.062 0.000 1.154 418 K HN 0.102 nan 8.250 nan 0.000 0.447 419 N N 2.010 120.778 118.700 0.113 0.000 2.475 419 N HA 0.121 4.861 4.740 -0.000 0.000 0.267 419 N C 0.386 175.784 175.510 -0.187 0.000 1.169 419 N CA -0.208 52.713 53.050 -0.215 0.000 0.947 419 N CB 0.496 38.899 38.487 -0.141 0.000 1.061 419 N HN 0.580 nan 8.380 nan 0.000 0.466 420 L N 2.633 123.679 121.223 -0.295 0.000 2.693 420 L HA 0.270 4.610 4.340 -0.000 0.000 0.235 420 L C 1.969 178.744 176.870 -0.158 0.000 1.127 420 L CA -0.030 54.648 54.840 -0.271 0.000 0.914 420 L CB -0.113 41.570 42.059 -0.626 0.000 1.193 420 L HN 0.584 nan 8.230 nan 0.000 0.502 421 A N 0.793 123.525 122.820 -0.147 0.000 1.986 421 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 421 A C 2.105 179.691 177.584 0.004 0.000 1.171 421 A CA 1.662 53.668 52.037 -0.051 0.000 0.640 421 A CB -0.205 18.776 19.000 -0.032 0.000 0.811 421 A HN 0.346 nan 8.150 nan 0.000 0.451 422 K N -0.465 119.936 120.400 0.003 0.000 2.372 422 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 422 K C -0.502 176.124 176.600 0.043 0.000 1.022 422 K CA -0.111 56.191 56.287 0.025 0.000 1.125 422 K CB 0.290 32.801 32.500 0.019 0.000 0.855 422 K HN 0.341 nan 8.250 nan 0.000 0.524 423 D N 1.461 121.904 120.400 0.071 0.000 2.313 423 D HA 0.091 4.731 4.640 -0.000 0.000 0.239 423 D C -1.901 174.476 176.300 0.129 0.000 1.142 423 D CA -2.364 51.711 54.000 0.125 0.000 0.847 423 D CB 1.773 42.709 40.800 0.226 0.000 1.082 423 D HN -0.154 nan 8.370 nan 0.000 0.480 424 P HA -0.144 nan 4.420 nan 0.000 0.216 424 P C 1.010 178.302 177.300 -0.013 0.000 1.150 424 P CA 1.231 64.347 63.100 0.026 0.000 0.843 424 P CB 0.278 31.985 31.700 0.011 0.000 0.787 425 K N -1.786 118.587 120.400 -0.045 0.000 2.218 425 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 425 K C 1.142 177.510 176.600 -0.388 0.000 1.046 425 K CA 1.334 57.484 56.287 -0.227 0.000 0.933 425 K CB -0.427 31.873 32.500 -0.333 0.000 0.728 425 K HN 0.306 nan 8.250 nan 0.000 0.454 426 Y N -0.282 119.988 120.300 -0.049 0.000 2.507 426 Y HA 0.040 4.590 4.550 -0.000 0.000 0.254 426 Y C 1.943 177.780 175.900 -0.105 0.000 1.171 426 Y CA -0.141 57.902 58.100 -0.095 0.000 1.238 426 Y CB 0.346 38.743 38.460 -0.105 0.000 1.148 426 Y HN 0.056 nan 8.280 nan 0.000 0.525 427 S N -0.483 115.225 115.700 0.013 0.000 2.419 427 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 427 S C 1.930 176.508 174.600 -0.036 0.000 1.016 427 S CA 1.340 59.535 58.200 -0.007 0.000 0.974 427 S CB -0.049 63.144 63.200 -0.012 0.000 0.786 427 S HN 0.227 nan 8.310 nan 0.000 0.492 428 K N 1.486 121.855 120.400 -0.051 0.000 2.167 428 K HA 0.215 4.535 4.320 -0.000 0.000 0.203 428 K C 1.824 178.387 176.600 -0.062 0.000 1.052 428 K CA 0.739 56.990 56.287 -0.058 0.000 0.956 428 K CB -0.447 32.018 32.500 -0.059 0.000 0.735 428 K HN 0.318 nan 8.250 nan 0.000 0.451 429 I N 0.836 121.365 120.570 -0.068 0.000 2.252 429 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 429 I C 2.075 178.178 176.117 -0.025 0.000 1.102 429 I CA 0.828 62.080 61.300 -0.081 0.000 1.385 429 I CB -0.969 36.865 38.000 -0.276 0.000 1.064 429 I HN 0.193 nan 8.210 nan 0.000 0.414 430 L N 1.595 122.772 121.223 -0.077 0.000 2.056 430 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 430 L C 2.620 179.382 176.870 -0.180 0.000 1.078 430 L CA 2.009 56.774 54.840 -0.125 0.000 0.749 430 L CB -0.909 41.112 42.059 -0.063 0.000 0.901 430 L HN 0.171 nan 8.230 nan 0.000 0.433 431 A N -0.839 121.908 122.820 -0.122 0.000 1.908 431 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 431 A C 2.204 179.684 177.584 -0.174 0.000 1.181 431 A CA 1.889 53.847 52.037 -0.132 0.000 0.627 431 A CB -0.651 18.296 19.000 -0.089 0.000 0.818 431 A HN 0.582 nan 8.150 nan 0.000 0.445 432 E N -1.406 118.699 120.200 -0.158 0.000 2.110 432 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 432 E C 1.865 178.234 176.600 -0.385 0.000 0.988 432 E CA 1.452 57.716 56.400 -0.226 0.000 0.804 432 E CB -0.185 29.396 29.700 -0.198 0.000 0.745 432 E HN 0.833 nan 8.360 nan 0.000 0.458 433 H N -0.349 118.516 119.070 -0.342 0.000 2.448 433 H HA 0.108 4.664 4.556 -0.000 0.000 0.292 433 H C 1.945 176.878 175.328 -0.658 0.000 1.035 433 H CA 0.778 56.551 56.048 -0.458 0.000 1.349 433 H CB 0.206 29.707 29.762 -0.436 0.000 1.425 433 H HN -0.033 nan 8.280 nan 0.000 0.539 434 R N 0.288 120.391 120.500 -0.661 0.000 2.091 434 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 434 R C 2.412 178.554 176.300 -0.263 0.000 1.136 434 R CA 1.172 56.992 56.100 -0.468 0.000 0.959 434 R CB -0.263 29.850 30.300 -0.312 0.000 0.856 434 R HN 0.297 nan 8.270 nan 0.000 0.437 435 A N 0.962 123.631 122.820 -0.252 0.000 1.972 435 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 435 A C 2.128 179.580 177.584 -0.220 0.000 1.169 435 A CA 1.077 52.998 52.037 -0.192 0.000 0.635 435 A CB -0.401 18.497 19.000 -0.171 0.000 0.810 435 A HN 0.179 nan 8.150 nan 0.000 0.446 436 L N -1.240 119.783 121.223 -0.334 0.000 2.056 436 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 436 L C 2.494 179.108 176.870 -0.427 0.000 1.078 436 L CA 0.868 55.399 54.840 -0.514 0.000 0.749 436 L CB -0.504 41.096 42.059 -0.764 0.000 0.901 436 L HN 0.424 nan 8.230 nan 0.000 0.433 437 L N 0.144 121.218 121.223 -0.247 0.000 2.042 437 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 437 L C 2.090 178.960 176.870 0.000 0.000 1.076 437 L CA 1.887 56.686 54.840 -0.068 0.000 0.749 437 L CB -0.714 41.365 42.059 0.032 0.000 0.893 437 L HN 0.240 nan 8.230 nan 0.000 0.432 438 D N -0.644 119.725 120.400 -0.051 0.000 2.117 438 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 438 D C 1.813 178.105 176.300 -0.014 0.000 0.987 438 D CA 1.554 55.536 54.000 -0.030 0.000 0.829 438 D CB -0.266 40.503 40.800 -0.052 0.000 0.961 438 D HN 0.478 nan 8.370 nan 0.000 0.460 439 D N -0.498 119.890 120.400 -0.020 0.000 2.104 439 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 439 D C 2.023 178.400 176.300 0.128 0.000 0.994 439 D CA 0.889 54.915 54.000 0.043 0.000 0.830 439 D CB -0.196 40.634 40.800 0.051 0.000 0.959 439 D HN 0.187 nan 8.370 nan 0.000 0.452 440 Y N 0.710 121.047 120.300 0.061 0.000 2.145 440 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 440 Y C 2.094 178.021 175.900 0.045 0.000 1.145 440 Y CA 1.485 59.666 58.100 0.134 0.000 1.148 440 Y CB -0.494 38.042 38.460 0.127 0.000 0.981 440 Y HN 0.046 nan 8.280 nan 0.000 0.507 441 I N -0.546 119.956 120.570 -0.113 0.000 2.163 441 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 441 I C 2.251 178.249 176.117 -0.198 0.000 1.085 441 I CA 1.977 63.150 61.300 -0.211 0.000 1.347 441 I CB -0.618 37.359 38.000 -0.039 0.000 1.044 441 I HN 0.261 nan 8.210 nan 0.000 0.408 442 T N 0.339 114.829 114.554 -0.106 0.000 2.643 442 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 442 T C 1.989 176.641 174.700 -0.081 0.000 1.045 442 T CA 1.295 63.350 62.100 -0.075 0.000 1.155 442 T CB -0.268 68.578 68.868 -0.037 0.000 0.863 442 T HN 0.288 nan 8.240 nan 0.000 0.420 443 R N 1.399 121.857 120.500 -0.070 0.000 2.120 443 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 443 R C 2.733 178.979 176.300 -0.091 0.000 1.123 443 R CA 1.644 57.714 56.100 -0.050 0.000 0.975 443 R CB -0.307 29.996 30.300 0.006 0.000 0.866 443 R HN 0.477 nan 8.270 nan 0.000 0.446 444 S N 0.018 115.591 115.700 -0.211 0.000 2.548 444 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 444 S C 0.260 174.852 174.600 -0.012 0.000 0.976 444 S CA -0.282 57.816 58.200 -0.169 0.000 0.908 444 S CB 0.207 63.143 63.200 -0.440 0.000 0.781 444 S HN 0.177 nan 8.310 nan 0.000 0.519 445 K N 1.311 121.657 120.400 -0.090 0.000 3.239 445 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 445 K C -1.085 175.466 176.600 -0.082 0.000 1.049 445 K CA 0.707 56.965 56.287 -0.047 0.000 0.769 445 K CB -1.771 30.734 32.500 0.008 0.000 1.305 445 K HN 0.534 nan 8.250 nan 0.000 0.469 446 D N 1.437 121.653 120.400 -0.306 0.000 2.256 446 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 446 D C 0.799 176.980 176.300 -0.199 0.000 1.093 446 D CA -0.572 53.085 54.000 -0.572 0.000 0.882 446 D CB 0.969 41.336 40.800 -0.722 0.000 1.185 446 D HN 0.267 nan 8.370 nan 0.000 0.437 447 D N 2.601 122.935 120.400 -0.110 0.000 2.328 447 D HA -0.131 4.509 4.640 -0.000 0.000 0.221 447 D C 1.611 177.940 176.300 0.048 0.000 1.072 447 D CA -0.237 53.755 54.000 -0.013 0.000 0.850 447 D CB -0.572 40.233 40.800 0.009 0.000 0.922 447 D HN 0.399 nan 8.370 nan 0.000 0.516 448 Y N 2.576 122.835 120.300 -0.068 0.000 2.073 448 Y HA -0.372 4.178 4.550 -0.000 0.000 0.270 448 Y C 1.899 177.814 175.900 0.025 0.000 1.226 448 Y CA 2.262 60.363 58.100 0.001 0.000 1.117 448 Y CB -0.119 38.340 38.460 -0.002 0.000 0.939 448 Y HN -0.096 nan 8.280 nan 0.000 0.504 449 R N -0.178 120.263 120.500 -0.100 0.000 2.148 449 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 449 R C 2.412 178.628 176.300 -0.140 0.000 1.103 449 R CA 1.276 57.259 56.100 -0.194 0.000 0.983 449 R CB -1.135 29.121 30.300 -0.074 0.000 0.874 449 R HN 0.586 nan 8.270 nan 0.000 0.451 450 S N -0.122 115.533 115.700 -0.076 0.000 2.558 450 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 450 S C 1.102 175.681 174.600 -0.035 0.000 0.975 450 S CA -0.257 57.916 58.200 -0.046 0.000 0.912 450 S CB -0.135 63.053 63.200 -0.021 0.000 0.776 450 S HN 0.060 nan 8.310 nan 0.000 0.526 451 L N 2.249 123.447 121.223 -0.042 0.000 2.467 451 L HA 0.236 4.576 4.340 -0.000 0.000 0.270 451 L C 0.207 177.068 176.870 -0.015 0.000 1.205 451 L CA -0.359 54.486 54.840 0.009 0.000 0.828 451 L CB 0.421 42.524 42.059 0.073 0.000 1.101 451 L HN 0.053 nan 8.230 nan 0.000 0.479 452 K N 1.550 121.957 120.400 0.011 0.000 2.244 452 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 452 K C -0.478 176.118 176.600 -0.007 0.000 0.951 452 K CA -0.766 55.520 56.287 -0.001 0.000 0.826 452 K CB 1.924 34.427 32.500 0.005 0.000 1.108 452 K HN 0.350 nan 8.250 nan 0.000 0.433 453 V N 1.747 121.658 119.914 -0.005 0.000 2.811 453 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 453 V C 0.344 176.438 176.094 -0.000 0.000 1.063 453 V CA -0.012 62.288 62.300 -0.001 0.000 1.088 453 V CB 1.066 32.897 31.823 0.013 0.000 0.982 453 V HN 0.921 nan 8.190 nan 0.000 0.485 454 D N 2.827 123.229 120.400 0.003 0.000 2.517 454 D HA 0.498 5.138 4.640 -0.000 0.000 0.263 454 D C -0.565 175.753 176.300 0.031 0.000 1.233 454 D CA -0.154 53.855 54.000 0.014 0.000 0.849 454 D CB 0.902 41.709 40.800 0.013 0.000 1.261 454 D HN 0.708 nan 8.370 nan 0.000 0.516 455 A N 2.669 125.503 122.820 0.022 0.000 2.409 455 A HA 0.346 4.666 4.320 -0.000 0.000 0.300 455 A C -0.204 177.379 177.584 -0.002 0.000 1.273 455 A CA -0.826 51.224 52.037 0.022 0.000 0.774 455 A CB 0.828 19.835 19.000 0.013 0.000 1.144 455 A HN 0.309 nan 8.150 nan 0.000 0.472 456 D N 4.679 125.083 120.400 0.006 0.000 2.450 456 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 456 D C -1.120 175.149 176.300 -0.053 0.000 1.162 456 D CA -1.012 52.981 54.000 -0.012 0.000 0.879 456 D CB 1.284 42.087 40.800 0.004 0.000 1.163 456 D HN 0.261 nan 8.370 nan 0.000 0.472 457 P HA -0.155 nan 4.420 nan 0.000 0.218 457 P C 1.061 178.287 177.300 -0.123 0.000 1.146 457 P CA 0.913 63.952 63.100 -0.101 0.000 0.813 457 P CB 0.184 31.840 31.700 -0.073 0.000 0.778 458 R N -1.157 119.293 120.500 -0.084 0.000 2.285 458 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 458 R C 1.454 177.698 176.300 -0.093 0.000 1.068 458 R CA 0.779 56.832 56.100 -0.077 0.000 1.004 458 R CB -0.571 29.704 30.300 -0.041 0.000 0.873 458 R HN 0.228 nan 8.270 nan 0.000 0.467 459 C N 0.240 119.470 119.300 -0.117 0.000 2.754 459 C HA 0.255 4.715 4.460 -0.000 0.000 0.276 459 C C 0.684 175.456 174.990 -0.364 0.000 1.264 459 C CA -0.393 58.557 59.018 -0.113 0.000 1.700 459 C CB -0.413 27.307 27.740 -0.034 0.000 1.885 459 C HN 0.278 nan 8.230 nan 0.000 0.607 460 R N 0.435 120.598 120.500 -0.562 0.000 2.698 460 R HA 0.189 4.529 4.340 -0.000 0.000 0.422 460 R C 0.533 176.318 176.300 -0.859 0.000 1.073 460 R CA -0.078 55.317 56.100 -1.175 0.000 1.054 460 R CB -0.464 29.416 30.300 -0.701 0.000 1.373 460 R HN 0.381 nan 8.270 nan 0.000 0.593 461 N N 1.416 119.783 118.700 -0.555 0.000 2.324 461 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 461 N C 0.588 176.014 175.510 -0.140 0.000 1.046 461 N CA 0.845 53.747 53.050 -0.246 0.000 0.898 461 N CB 0.038 38.457 38.487 -0.113 0.000 1.079 461 N HN 0.429 nan 8.380 nan 0.000 0.456 462 H N -0.140 118.945 119.070 0.026 0.000 2.540 462 H HA 0.159 4.715 4.556 -0.000 0.000 0.383 462 H C -0.016 175.391 175.328 0.131 0.000 1.859 462 H CA -0.055 56.026 56.048 0.055 0.000 1.451 462 H CB -0.790 28.980 29.762 0.013 0.000 1.584 462 H HN -0.135 nan 8.280 nan 0.000 0.575 463 T N 2.185 116.879 114.554 0.233 0.000 2.928 463 T HA 0.105 4.455 4.350 -0.000 0.000 0.305 463 T C -2.244 172.475 174.700 0.031 0.000 1.035 463 T CA -0.781 61.383 62.100 0.107 0.000 1.145 463 T CB 0.104 68.999 68.868 0.045 0.000 0.963 463 T HN 0.522 nan 8.240 nan 0.000 0.545 464 P HA 0.264 nan 4.420 nan 0.000 0.263 464 P C 0.468 177.266 177.300 -0.837 0.000 1.175 464 P CA 1.092 63.862 63.100 -0.550 0.000 0.761 464 P CB 0.098 31.635 31.700 -0.272 0.000 0.794 465 G N 2.074 110.119 108.800 -1.258 0.000 2.617 465 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 465 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 465 G C -0.228 174.050 174.900 -1.036 0.000 1.214 465 G CA -0.821 42.902 45.100 -2.295 0.000 0.796 465 G HN 0.240 nan 8.290 nan 0.000 0.654 466 Y N 0.703 120.516 120.300 -0.812 0.000 2.286 466 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 466 Y C 0.459 176.224 175.900 -0.225 0.000 1.124 466 Y CA 1.471 59.362 58.100 -0.348 0.000 1.178 466 Y CB -1.608 36.732 38.460 -0.201 0.000 1.010 466 Y HN 0.444 nan 8.280 nan 0.000 0.536 467 P HA -0.081 nan 4.420 nan 0.000 0.219 467 P C 1.137 178.497 177.300 0.100 0.000 1.146 467 P CA 1.853 65.022 63.100 0.115 0.000 0.808 467 P CB 0.028 31.797 31.700 0.116 0.000 0.779 468 S N -2.363 113.289 115.700 -0.080 0.000 2.671 468 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 468 S C 0.583 174.975 174.600 -0.346 0.000 0.951 468 S CA -0.218 57.915 58.200 -0.111 0.000 0.932 468 S CB -1.215 61.932 63.200 -0.090 0.000 0.777 468 S HN 0.320 nan 8.310 nan 0.000 0.508 469 H N 2.323 121.119 119.070 -0.456 0.000 2.848 469 H HA 0.301 4.857 4.556 -0.000 0.000 0.341 469 H C -0.178 174.986 175.328 -0.273 0.000 1.060 469 H CA 0.560 56.142 56.048 -0.776 0.000 1.444 469 H CB 0.351 29.844 29.762 -0.448 0.000 1.446 469 H HN 0.091 nan 8.280 nan 0.000 0.583 470 E N 2.658 122.205 120.200 -1.088 0.000 2.272 470 E HA 0.547 4.896 4.350 -0.000 0.000 0.269 470 E C -0.304 175.964 176.600 -0.553 0.000 0.877 470 E CA -0.025 56.061 56.400 -0.524 0.000 0.755 470 E CB 2.066 31.627 29.700 -0.232 0.000 1.192 470 E HN 1.053 nan 8.360 nan 0.000 0.422 471 G N 2.941 111.614 108.800 -0.212 0.000 2.631 471 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.504 471 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.504 471 G C -2.043 172.911 174.900 0.090 0.000 1.306 471 G CA -0.460 44.603 45.100 -0.062 0.000 0.897 471 G HN 0.510 nan 8.290 nan 0.000 0.520 472 P HA 0.352 nan 4.420 nan 0.000 0.245 472 P C 1.197 178.519 177.300 0.036 0.000 1.203 472 P CA 1.954 65.082 63.100 0.046 0.000 0.792 472 P CB 0.247 31.945 31.700 -0.004 0.000 0.997 473 G N 0.364 109.217 108.800 0.088 0.000 2.795 473 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.664 473 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.664 473 G C 0.890 175.763 174.900 -0.046 0.000 1.381 473 G CA -0.314 44.811 45.100 0.042 0.000 0.853 473 G HN 0.250 nan 8.290 nan 0.000 0.545 474 A N -0.254 122.526 122.820 -0.067 0.000 2.131 474 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 474 A C 2.849 180.241 177.584 -0.320 0.000 1.158 474 A CA 3.129 55.100 52.037 -0.111 0.000 0.665 474 A CB -0.931 18.057 19.000 -0.019 0.000 0.795 474 A HN 2.415 nan 8.150 nan 0.000 0.460 475 R N 0.369 120.636 120.500 -0.389 0.000 2.154 475 R HA -0.132 4.208 4.340 -0.000 0.000 0.248 475 R C 0.414 176.527 176.300 -0.310 0.000 1.155 475 R CA 1.934 57.727 56.100 -0.512 0.000 0.979 475 R CB -0.954 29.166 30.300 -0.300 0.000 0.869 475 R HN 0.705 nan 8.270 nan 0.000 0.452 476 E N -0.904 119.193 120.200 -0.171 0.000 2.267 476 E HA 0.610 4.960 4.350 -0.000 0.000 0.248 476 E C -1.000 175.570 176.600 -0.049 0.000 0.899 476 E CA -0.504 55.844 56.400 -0.086 0.000 0.764 476 E CB 1.190 30.855 29.700 -0.058 0.000 1.227 476 E HN 0.392 nan 8.360 nan 0.000 0.421 477 I N 0.000 120.556 120.570 -0.023 0.000 2.984 477 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 477 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 477 I CB 0.000 38.012 38.000 0.020 0.000 1.214 477 I HN 0.000 nan 8.210 nan 0.000 0.494