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 1xdm_1_A DATA FIRST_RESID 5 DATA SEQUENCE PALTQEQKKE LSEIAQSIVA NGKGILAADE SVGTMGNRLQ RIKVENTEEN DATA SEQUENCE RRQFREILFS VDSSINQSIG GVILFHETLY QKDSQGKLFR NILKEKGIVV DATA SEQUENCE GIKLDXXXXX XXXXXXXXXX XGLDGLSERC AQYKKDGVDF GKWRPXXXXX DATA SEQUENCE XXXXSSLAIQ ENANALARYA SICQQNGLVP IVEPEVIXXX DHDLEHCQYV DATA SEQUENCE TEKVLAAVYK ALNDHHVYLE GTLLKPNMVT AXXXXXXXYT PEQVAMATVT DATA SEQUENCE ALHRTVPAAV PGICFLSGGM SEEDATLNLN AINLCPLPKP WKLSFSYGRA DATA SEQUENCE LQASALAAWG GKAANKEATQ EAFMKRAMAN CQAAKGQY 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.316 177.300 0.027 0.000 1.155 5 P CA 0.000 63.110 63.100 0.017 0.000 0.800 5 P CB 0.000 31.704 31.700 0.007 0.000 0.726 6 A N 1.302 124.152 122.820 0.051 0.000 2.565 6 A HA 0.250 4.570 4.320 -0.000 0.000 0.237 6 A C 0.637 178.240 177.584 0.031 0.000 1.053 6 A CA 0.200 52.288 52.037 0.083 0.000 0.755 6 A CB 0.135 19.217 19.000 0.136 0.000 0.980 6 A HN 0.511 nan 8.150 nan 0.000 0.506 7 L N 1.756 122.978 121.223 -0.002 0.000 2.516 7 L HA 0.161 4.501 4.340 -0.000 0.000 0.288 7 L C 1.287 178.123 176.870 -0.057 0.000 1.246 7 L CA 0.411 55.210 54.840 -0.067 0.000 0.844 7 L CB 0.047 42.009 42.059 -0.162 0.000 1.106 7 L HN 0.904 nan 8.230 nan 0.000 0.509 8 T N -1.623 112.886 114.554 -0.075 0.000 2.945 8 T HA 0.199 4.549 4.350 -0.000 0.000 0.286 8 T C 0.492 175.137 174.700 -0.090 0.000 1.025 8 T CA -0.855 61.211 62.100 -0.057 0.000 1.039 8 T CB 1.783 70.627 68.868 -0.041 0.000 1.068 8 T HN 0.532 nan 8.240 nan 0.000 0.497 9 Q N 0.710 120.473 119.800 -0.062 0.000 2.197 9 Q HA -0.253 4.086 4.340 -0.000 0.000 0.211 9 Q C 2.002 177.949 176.000 -0.089 0.000 0.993 9 Q CA 2.488 58.251 55.803 -0.067 0.000 0.883 9 Q CB -0.481 28.241 28.738 -0.027 0.000 0.916 9 Q HN 0.927 nan 8.270 nan 0.000 0.418 10 E N -0.761 119.396 120.200 -0.071 0.000 2.077 10 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 10 E C 1.998 178.542 176.600 -0.093 0.000 0.989 10 E CA 1.337 57.697 56.400 -0.066 0.000 0.800 10 E CB -0.049 29.624 29.700 -0.046 0.000 0.746 10 E HN 0.579 nan 8.360 nan 0.000 0.452 11 Q N 0.170 119.899 119.800 -0.118 0.000 2.124 11 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 11 Q C 2.140 178.005 176.000 -0.225 0.000 0.977 11 Q CA 1.520 57.238 55.803 -0.143 0.000 0.850 11 Q CB -0.038 28.615 28.738 -0.143 0.000 0.901 11 Q HN 0.192 nan 8.270 nan 0.000 0.429 12 K N 1.050 121.244 120.400 -0.343 0.000 2.002 12 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 12 K C 2.082 178.548 176.600 -0.222 0.000 1.048 12 K CA 1.250 57.198 56.287 -0.566 0.000 0.930 12 K CB -0.187 31.886 32.500 -0.711 0.000 0.714 12 K HN 0.048 nan 8.250 nan 0.000 0.438 13 K N 1.657 121.983 120.400 -0.123 0.000 2.032 13 K HA -0.326 3.994 4.320 -0.000 0.000 0.218 13 K C 2.188 178.765 176.600 -0.038 0.000 1.054 13 K CA 2.260 58.520 56.287 -0.046 0.000 0.941 13 K CB -0.126 32.351 32.500 -0.037 0.000 0.720 13 K HN 0.198 nan 8.250 nan 0.000 0.449 14 E N 0.354 120.521 120.200 -0.055 0.000 2.023 14 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 14 E C 2.214 178.798 176.600 -0.027 0.000 1.003 14 E CA 1.841 58.220 56.400 -0.036 0.000 0.809 14 E CB -0.196 29.480 29.700 -0.039 0.000 0.755 14 E HN 0.371 nan 8.360 nan 0.000 0.449 15 L N 0.503 121.696 121.223 -0.049 0.000 1.997 15 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 15 L C 2.834 179.723 176.870 0.032 0.000 1.074 15 L CA 1.658 56.489 54.840 -0.015 0.000 0.763 15 L CB -0.780 41.252 42.059 -0.046 0.000 0.890 15 L HN 0.197 nan 8.230 nan 0.000 0.434 16 S N -0.450 115.290 115.700 0.067 0.000 2.359 16 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 16 S C 1.900 176.519 174.600 0.033 0.000 1.039 16 S CA 1.859 60.119 58.200 0.099 0.000 1.042 16 S CB -0.259 63.024 63.200 0.140 0.000 0.915 16 S HN 0.462 nan 8.310 nan 0.000 0.439 17 E N 0.401 120.609 120.200 0.015 0.000 2.114 17 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 17 E C 2.078 178.669 176.600 -0.015 0.000 1.008 17 E CA 1.784 58.183 56.400 -0.002 0.000 0.810 17 E CB -0.379 29.318 29.700 -0.005 0.000 0.739 17 E HN 0.627 nan 8.360 nan 0.000 0.456 18 I N 0.908 121.469 120.570 -0.016 0.000 2.163 18 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 18 I C 2.665 178.733 176.117 -0.082 0.000 1.081 18 I CA 0.943 62.221 61.300 -0.036 0.000 1.353 18 I CB -0.494 37.498 38.000 -0.012 0.000 1.054 18 I HN 0.056 nan 8.210 nan 0.000 0.407 19 A N 0.209 122.988 122.820 -0.069 0.000 1.902 19 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 19 A C 2.305 179.831 177.584 -0.098 0.000 1.181 19 A CA 1.695 53.670 52.037 -0.103 0.000 0.623 19 A CB -0.699 18.271 19.000 -0.050 0.000 0.818 19 A HN 0.479 nan 8.150 nan 0.000 0.443 20 Q N -0.127 119.639 119.800 -0.057 0.000 2.119 20 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 20 Q C 2.213 178.173 176.000 -0.065 0.000 0.972 20 Q CA 1.667 57.440 55.803 -0.049 0.000 0.847 20 Q CB -0.117 28.607 28.738 -0.024 0.000 0.903 20 Q HN 0.843 nan 8.270 nan 0.000 0.433 21 S N -0.493 115.165 115.700 -0.070 0.000 2.562 21 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 21 S C 1.453 175.988 174.600 -0.109 0.000 0.975 21 S CA 0.195 58.352 58.200 -0.072 0.000 0.918 21 S CB -0.084 63.084 63.200 -0.052 0.000 0.772 21 S HN 0.295 nan 8.310 nan 0.000 0.531 22 I N 1.644 122.118 120.570 -0.159 0.000 3.684 22 I HA 0.089 4.259 4.170 -0.000 0.000 0.304 22 I C 1.083 177.070 176.117 -0.217 0.000 1.278 22 I CA 0.203 61.367 61.300 -0.226 0.000 1.272 22 I CB 0.393 38.172 38.000 -0.369 0.000 1.029 22 I HN 0.386 nan 8.210 nan 0.000 0.458 23 V N -4.478 115.340 119.914 -0.159 0.000 3.509 23 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 23 V C 1.904 177.945 176.094 -0.087 0.000 1.618 23 V CA 0.231 62.445 62.300 -0.143 0.000 1.088 23 V CB -0.207 31.541 31.823 -0.126 0.000 0.909 23 V HN 0.079 nan 8.190 nan 0.000 0.429 24 A N 2.327 125.102 122.820 -0.075 0.000 1.971 24 A HA -0.376 3.944 4.320 -0.000 0.000 0.231 24 A C 1.618 179.181 177.584 -0.035 0.000 1.546 24 A CA 3.244 55.252 52.037 -0.049 0.000 0.716 24 A CB -1.001 17.973 19.000 -0.044 0.000 0.839 24 A HN 0.853 nan 8.150 nan 0.000 0.513 25 N N -3.518 115.161 118.700 -0.034 0.000 2.232 25 N HA 0.413 5.153 4.740 -0.000 0.000 0.240 25 N C 0.506 176.012 175.510 -0.007 0.000 1.307 25 N CA 0.408 53.448 53.050 -0.017 0.000 0.859 25 N CB 1.263 39.744 38.487 -0.011 0.000 1.260 25 N HN 0.753 nan 8.380 nan 0.000 0.501 26 G N 1.173 109.960 108.800 -0.021 0.000 2.205 26 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.180 26 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.180 26 G C -0.203 174.677 174.900 -0.032 0.000 1.004 26 G CA -0.643 44.457 45.100 -0.001 0.000 0.670 26 G HN 0.110 nan 8.290 nan 0.000 0.496 27 K N 1.465 121.817 120.400 -0.081 0.000 2.419 27 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 27 K C 1.327 177.686 176.600 -0.401 0.000 1.056 27 K CA 0.459 56.665 56.287 -0.136 0.000 1.035 27 K CB 0.809 33.248 32.500 -0.101 0.000 0.921 27 K HN 0.315 nan 8.250 nan 0.000 0.472 28 G N 3.066 111.345 108.800 -0.868 0.000 2.508 28 G HA2 0.463 4.423 3.960 -0.000 0.000 0.278 28 G HA3 0.463 4.423 3.960 -0.000 0.000 0.278 28 G C -0.199 174.160 174.900 -0.901 0.000 1.389 28 G CA -0.747 43.200 45.100 -1.923 0.000 1.050 28 G HN 0.520 nan 8.290 nan 0.000 0.522 29 I N -0.363 119.798 120.570 -0.681 0.000 2.569 29 I HA 0.330 4.500 4.170 -0.000 0.000 0.296 29 I C -0.974 175.230 176.117 0.146 0.000 1.028 29 I CA -0.744 60.474 61.300 -0.138 0.000 1.082 29 I CB 2.087 40.042 38.000 -0.075 0.000 1.264 29 I HN 0.209 nan 8.210 nan 0.000 0.429 30 L N 4.988 126.328 121.223 0.194 0.000 2.307 30 L HA 0.588 4.928 4.340 -0.000 0.000 0.282 30 L C 0.448 177.442 176.870 0.207 0.000 1.051 30 L CA 0.084 55.077 54.840 0.256 0.000 0.804 30 L CB 1.466 43.660 42.059 0.224 0.000 1.197 30 L HN 0.735 nan 8.230 nan 0.000 0.431 31 A N 5.135 128.088 122.820 0.223 0.000 3.202 31 A HA 0.631 4.951 4.320 -0.000 0.000 0.258 31 A C 0.470 178.141 177.584 0.145 0.000 1.572 31 A CA 0.147 52.291 52.037 0.179 0.000 1.241 31 A CB -0.841 18.271 19.000 0.185 0.000 1.127 31 A HN 0.847 nan 8.150 nan 0.000 0.648 32 A N 1.824 124.732 122.820 0.146 0.000 3.095 32 A HA 0.526 4.846 4.320 -0.000 0.000 0.301 32 A C 0.314 178.006 177.584 0.180 0.000 1.432 32 A CA 0.051 52.193 52.037 0.176 0.000 1.140 32 A CB -0.187 18.974 19.000 0.269 0.000 1.174 32 A HN 0.600 nan 8.150 nan 0.000 0.546 33 D N -0.288 120.189 120.400 0.129 0.000 2.583 33 D HA 0.027 4.667 4.640 -0.000 0.000 0.282 33 D C -0.266 176.051 176.300 0.027 0.000 1.485 33 D CA -0.208 53.890 54.000 0.163 0.000 0.834 33 D CB -0.771 40.131 40.800 0.170 0.000 1.258 33 D HN 0.372 nan 8.370 nan 0.000 0.470 34 E N 1.527 121.669 120.200 -0.097 0.000 2.492 34 E HA 0.138 4.488 4.350 -0.000 0.000 0.266 34 E C 0.758 176.855 176.600 -0.838 0.000 1.047 34 E CA 0.462 56.691 56.400 -0.284 0.000 0.968 34 E CB 0.536 30.127 29.700 -0.181 0.000 0.960 34 E HN 0.369 nan 8.360 nan 0.000 0.452 35 S N 0.845 115.995 115.700 -0.916 0.000 2.596 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.260 35 S C 1.234 175.339 174.600 -0.825 0.000 1.336 35 S CA -0.679 56.651 58.200 -1.450 0.000 0.993 35 S CB 0.882 63.803 63.200 -0.466 0.000 0.923 35 S HN 0.316 nan 8.310 nan 0.000 0.567 36 V N 1.914 121.560 119.914 -0.447 0.000 2.407 36 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 36 V C 2.637 178.667 176.094 -0.105 0.000 1.055 36 V CA 2.287 64.523 62.300 -0.107 0.000 1.049 36 V CB -1.834 30.047 31.823 0.098 0.000 0.662 36 V HN 1.039 nan 8.190 nan 0.000 0.455 37 G N -0.620 108.118 108.800 -0.103 0.000 2.404 37 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 37 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 37 G C 1.687 176.530 174.900 -0.096 0.000 1.189 37 G CA 1.236 46.292 45.100 -0.073 0.000 0.796 37 G HN 0.433 nan 8.290 nan 0.000 0.532 38 T N 1.335 115.808 114.554 -0.136 0.000 2.622 38 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 38 T C 2.326 176.956 174.700 -0.117 0.000 1.047 38 T CA 1.777 63.804 62.100 -0.122 0.000 1.159 38 T CB -0.298 68.483 68.868 -0.145 0.000 0.863 38 T HN 0.149 nan 8.240 nan 0.000 0.422 39 M N 1.537 121.044 119.600 -0.155 0.000 2.143 39 M HA -0.084 4.396 4.480 -0.000 0.000 0.258 39 M C 2.200 178.448 176.300 -0.087 0.000 1.071 39 M CA 1.748 56.974 55.300 -0.124 0.000 1.088 39 M CB -1.110 31.409 32.600 -0.136 0.000 1.360 39 M HN 0.307 nan 8.290 nan 0.000 0.404 40 G N 0.228 108.982 108.800 -0.076 0.000 2.476 40 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 40 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 40 G C 1.284 176.159 174.900 -0.043 0.000 1.164 40 G CA 1.360 46.431 45.100 -0.048 0.000 0.768 40 G HN 0.636 nan 8.290 nan 0.000 0.560 41 N N 0.591 119.262 118.700 -0.048 0.000 2.171 41 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 41 N C 2.171 177.654 175.510 -0.046 0.000 1.021 41 N CA 0.548 53.574 53.050 -0.040 0.000 0.854 41 N CB -0.393 38.071 38.487 -0.038 0.000 0.994 41 N HN 0.131 nan 8.380 nan 0.000 0.426 42 R N 1.370 121.834 120.500 -0.061 0.000 2.115 42 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 42 R C 2.506 178.755 176.300 -0.084 0.000 1.133 42 R CA 0.912 56.967 56.100 -0.076 0.000 0.935 42 R CB -1.237 29.004 30.300 -0.099 0.000 0.853 42 R HN 0.315 nan 8.270 nan 0.000 0.433 43 L N 0.658 121.832 121.223 -0.081 0.000 2.083 43 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 43 L C 2.786 179.646 176.870 -0.017 0.000 1.083 43 L CA 1.233 56.047 54.840 -0.042 0.000 0.752 43 L CB -0.451 41.610 42.059 0.003 0.000 0.899 43 L HN 0.258 nan 8.230 nan 0.000 0.433 44 Q N 0.033 119.819 119.800 -0.024 0.000 2.030 44 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 44 Q C 2.390 178.378 176.000 -0.021 0.000 0.986 44 Q CA 1.675 57.466 55.803 -0.020 0.000 0.843 44 Q CB 0.010 28.735 28.738 -0.022 0.000 0.904 44 Q HN 0.372 nan 8.270 nan 0.000 0.420 45 R N 0.421 120.906 120.500 -0.025 0.000 2.134 45 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 45 R C 2.166 178.456 176.300 -0.016 0.000 1.143 45 R CA 1.873 57.960 56.100 -0.021 0.000 0.957 45 R CB -0.962 29.324 30.300 -0.024 0.000 0.867 45 R HN 0.479 nan 8.270 nan 0.000 0.441 46 I N -0.148 120.412 120.570 -0.016 0.000 3.492 46 I HA 0.037 4.207 4.170 -0.000 0.000 0.305 46 I C -0.613 175.495 176.117 -0.015 0.000 1.256 46 I CA 0.368 61.664 61.300 -0.007 0.000 1.244 46 I CB -0.663 37.342 38.000 0.009 0.000 1.001 46 I HN 0.081 nan 8.210 nan 0.000 0.536 47 K N 0.369 120.758 120.400 -0.019 0.000 3.619 47 K HA -0.079 4.241 4.320 -0.000 0.000 0.275 47 K C -0.865 175.712 176.600 -0.037 0.000 0.993 47 K CA 0.193 56.465 56.287 -0.026 0.000 0.787 47 K CB -1.385 31.099 32.500 -0.026 0.000 1.431 47 K HN 0.392 nan 8.250 nan 0.000 0.451 48 V N -0.358 119.538 119.914 -0.030 0.000 3.232 48 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 48 V C -0.285 175.799 176.094 -0.017 0.000 1.311 48 V CA -1.034 61.243 62.300 -0.037 0.000 1.061 48 V CB 2.182 33.985 31.823 -0.034 0.000 1.085 48 V HN 0.372 nan 8.190 nan 0.000 0.447 49 E N 1.259 121.451 120.200 -0.014 0.000 2.283 49 E HA 0.276 4.626 4.350 -0.000 0.000 0.271 49 E C -0.499 176.112 176.600 0.018 0.000 1.031 49 E CA -0.496 55.903 56.400 -0.002 0.000 0.868 49 E CB 1.137 30.833 29.700 -0.007 0.000 1.094 49 E HN 0.732 nan 8.360 nan 0.000 0.401 50 N N 2.443 121.149 118.700 0.011 0.000 2.469 50 N HA 0.115 4.854 4.740 -0.000 0.000 0.239 50 N C -1.511 174.010 175.510 0.019 0.000 1.053 50 N CA 0.001 53.059 53.050 0.014 0.000 0.937 50 N CB 0.545 39.029 38.487 -0.005 0.000 1.163 50 N HN 0.229 nan 8.380 nan 0.000 0.509 51 T N 1.888 116.465 114.554 0.037 0.000 2.916 51 T HA 0.072 4.422 4.350 -0.000 0.000 0.298 51 T C 0.930 175.655 174.700 0.042 0.000 1.031 51 T CA -0.630 61.491 62.100 0.035 0.000 0.993 51 T CB 2.087 70.976 68.868 0.035 0.000 1.045 51 T HN 0.425 nan 8.240 nan 0.000 0.454 52 E N 1.759 121.976 120.200 0.027 0.000 2.095 52 E HA -0.269 4.081 4.350 -0.000 0.000 0.212 52 E C 1.819 178.436 176.600 0.028 0.000 1.044 52 E CA 2.115 58.527 56.400 0.020 0.000 0.857 52 E CB 0.035 29.741 29.700 0.010 0.000 0.764 52 E HN 0.757 nan 8.360 nan 0.000 0.462 53 E N 1.363 121.587 120.200 0.040 0.000 2.035 53 E HA -0.203 4.147 4.350 -0.000 0.000 0.204 53 E C 1.499 178.167 176.600 0.113 0.000 1.025 53 E CA 2.220 58.657 56.400 0.062 0.000 0.835 53 E CB -0.642 29.095 29.700 0.061 0.000 0.764 53 E HN 0.373 nan 8.360 nan 0.000 0.457 54 N N 0.524 119.317 118.700 0.155 0.000 2.659 54 N HA -0.181 4.559 4.740 -0.000 0.000 0.194 54 N C 1.532 177.202 175.510 0.267 0.000 1.140 54 N CA 0.815 54.051 53.050 0.311 0.000 0.936 54 N CB -0.223 38.461 38.487 0.328 0.000 0.970 54 N HN 0.220 nan 8.380 nan 0.000 0.449 55 R N 0.900 121.465 120.500 0.108 0.000 2.041 55 R HA 0.168 4.508 4.340 -0.000 0.000 0.221 55 R C 2.189 178.486 176.300 -0.006 0.000 1.196 55 R CA 0.106 56.217 56.100 0.019 0.000 0.969 55 R CB -0.230 30.064 30.300 -0.010 0.000 0.858 55 R HN 0.072 nan 8.270 nan 0.000 0.444 56 R N 1.182 121.667 120.500 -0.025 0.000 2.204 56 R HA -0.238 4.102 4.340 -0.000 0.000 0.253 56 R C 2.063 178.463 176.300 0.166 0.000 1.172 56 R CA 1.776 57.862 56.100 -0.022 0.000 0.994 56 R CB 0.011 30.288 30.300 -0.038 0.000 0.874 56 R HN 0.401 nan 8.270 nan 0.000 0.462 57 Q N -1.297 118.578 119.800 0.125 0.000 2.049 57 Q HA -0.161 4.178 4.340 -0.000 0.000 0.198 57 Q C 1.783 177.736 176.000 -0.078 0.000 0.971 57 Q CA 1.230 57.128 55.803 0.157 0.000 0.833 57 Q CB -0.178 28.812 28.738 0.419 0.000 0.896 57 Q HN 0.323 nan 8.270 nan 0.000 0.434 58 F N 1.419 121.031 119.950 -0.564 0.000 2.502 58 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 58 F C 1.856 177.337 175.800 -0.531 0.000 1.111 58 F CA 0.811 58.261 58.000 -0.917 0.000 1.445 58 F CB 0.212 38.497 39.000 -1.192 0.000 1.081 58 F HN -0.133 nan 8.300 nan 0.000 0.558 59 R N -0.410 119.884 120.500 -0.343 0.000 2.156 59 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 59 R C 2.099 177.884 176.300 -0.857 0.000 1.040 59 R CA 0.944 56.712 56.100 -0.553 0.000 1.013 59 R CB -0.356 29.820 30.300 -0.206 0.000 0.931 59 R HN 0.327 nan 8.270 nan 0.000 0.465 60 E N 1.530 121.469 120.200 -0.434 0.000 2.072 60 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 60 E C 1.885 178.193 176.600 -0.487 0.000 0.985 60 E CA 0.974 56.944 56.400 -0.717 0.000 0.801 60 E CB 0.047 29.583 29.700 -0.274 0.000 0.750 60 E HN 0.223 nan 8.360 nan 0.000 0.452 61 I N 0.919 121.269 120.570 -0.367 0.000 2.127 61 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 61 I C 2.449 178.411 176.117 -0.259 0.000 1.075 61 I CA 1.109 62.244 61.300 -0.276 0.000 1.334 61 I CB -0.334 37.480 38.000 -0.309 0.000 1.040 61 I HN 0.234 nan 8.210 nan 0.000 0.405 62 L N 0.094 121.070 121.223 -0.412 0.000 1.976 62 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 62 L C 2.456 179.435 176.870 0.182 0.000 1.071 62 L CA 1.656 56.351 54.840 -0.241 0.000 0.746 62 L CB -0.785 40.963 42.059 -0.517 0.000 0.890 62 L HN 0.176 nan 8.230 nan 0.000 0.432 63 F N -0.144 119.689 119.950 -0.194 0.000 2.583 63 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 63 F C 2.539 178.270 175.800 -0.116 0.000 1.131 63 F CA 0.321 58.247 58.000 -0.124 0.000 1.467 63 F CB -0.487 38.391 39.000 -0.204 0.000 1.097 63 F HN 0.295 nan 8.300 nan 0.000 0.586 64 S N -0.747 114.979 115.700 0.043 0.000 2.492 64 S HA 0.031 4.501 4.470 -0.000 0.000 0.218 64 S C 0.774 175.397 174.600 0.039 0.000 1.016 64 S CA -0.210 57.988 58.200 -0.003 0.000 0.916 64 S CB -0.564 62.597 63.200 -0.066 0.000 0.791 64 S HN 0.047 nan 8.310 nan 0.000 0.513 65 V N 3.430 123.396 119.914 0.086 0.000 3.098 65 V HA -0.015 4.104 4.120 -0.000 0.000 0.298 65 V C 0.658 176.787 176.094 0.059 0.000 1.200 65 V CA 0.351 62.707 62.300 0.094 0.000 1.321 65 V CB 0.054 31.983 31.823 0.177 0.000 0.947 65 V HN 0.626 nan 8.190 nan 0.000 0.513 66 D N 3.205 123.626 120.400 0.035 0.000 2.631 66 D HA -0.129 4.511 4.640 -0.000 0.000 0.225 66 D C 1.334 177.644 176.300 0.016 0.000 1.189 66 D CA 1.015 55.026 54.000 0.018 0.000 0.871 66 D CB 0.846 41.650 40.800 0.007 0.000 1.224 66 D HN 0.844 nan 8.370 nan 0.000 0.510 67 S N 0.893 116.600 115.700 0.011 0.000 2.515 67 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 67 S C 1.916 176.517 174.600 0.000 0.000 0.987 67 S CA 1.049 59.254 58.200 0.009 0.000 0.936 67 S CB -0.320 62.884 63.200 0.007 0.000 0.766 67 S HN 0.502 nan 8.310 nan 0.000 0.528 68 S N 1.855 117.551 115.700 -0.006 0.000 2.440 68 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 68 S C 1.676 176.262 174.600 -0.024 0.000 1.010 68 S CA 0.780 58.972 58.200 -0.014 0.000 0.972 68 S CB -0.934 62.255 63.200 -0.017 0.000 0.774 68 S HN 0.628 nan 8.310 nan 0.000 0.501 69 I N 3.336 123.889 120.570 -0.030 0.000 2.335 69 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 69 I C 1.370 177.473 176.117 -0.022 0.000 1.129 69 I CA 1.839 63.109 61.300 -0.050 0.000 1.402 69 I CB -0.553 37.422 38.000 -0.042 0.000 1.069 69 I HN 0.514 nan 8.210 nan 0.000 0.424 70 N N 0.594 119.289 118.700 -0.008 0.000 2.601 70 N HA -0.167 4.573 4.740 -0.000 0.000 0.201 70 N C 1.022 176.526 175.510 -0.010 0.000 1.355 70 N CA 0.523 53.569 53.050 -0.007 0.000 0.880 70 N CB -0.161 38.323 38.487 -0.005 0.000 1.071 70 N HN 0.434 nan 8.380 nan 0.000 0.454 71 Q N -1.136 118.658 119.800 -0.010 0.000 2.246 71 Q HA 0.279 4.619 4.340 -0.000 0.000 0.222 71 Q C 0.348 176.352 176.000 0.007 0.000 0.851 71 Q CA 0.192 55.992 55.803 -0.005 0.000 0.945 71 Q CB 0.818 29.552 28.738 -0.007 0.000 1.122 71 Q HN 0.413 nan 8.270 nan 0.000 0.508 72 S N -0.602 115.106 115.700 0.013 0.000 2.651 72 S HA 0.282 4.752 4.470 -0.000 0.000 0.259 72 S C 0.300 174.960 174.600 0.100 0.000 1.073 72 S CA -0.214 58.025 58.200 0.064 0.000 1.090 72 S CB 1.413 64.638 63.200 0.043 0.000 1.042 72 S HN 0.066 nan 8.310 nan 0.000 0.581 73 I N 2.115 122.710 120.570 0.041 0.000 2.382 73 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 73 I C 1.127 177.227 176.117 -0.028 0.000 1.002 73 I CA -0.075 61.245 61.300 0.034 0.000 1.135 73 I CB 0.904 38.957 38.000 0.087 0.000 1.288 73 I HN 0.214 nan 8.210 nan 0.000 0.448 74 G N 4.184 112.929 108.800 -0.092 0.000 2.986 74 G HA2 0.449 4.409 3.960 -0.000 0.000 0.213 74 G HA3 0.449 4.409 3.960 -0.000 0.000 0.213 74 G C 0.554 175.400 174.900 -0.091 0.000 1.156 74 G CA 0.204 45.242 45.100 -0.102 0.000 0.763 74 G HN 0.788 nan 8.290 nan 0.000 0.547 75 G N -1.312 107.450 108.800 -0.063 0.000 2.473 75 G HA2 0.451 4.411 3.960 -0.000 0.000 0.298 75 G HA3 0.451 4.411 3.960 -0.000 0.000 0.298 75 G C -2.082 172.881 174.900 0.105 0.000 1.575 75 G CA -0.418 44.696 45.100 0.023 0.000 0.846 75 G HN 0.412 nan 8.290 nan 0.000 0.585 76 V N 1.862 121.867 119.914 0.152 0.000 2.709 76 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 76 V C 0.010 176.157 176.094 0.089 0.000 1.062 76 V CA -0.705 61.648 62.300 0.089 0.000 0.901 76 V CB 1.783 33.526 31.823 -0.133 0.000 1.003 76 V HN 0.709 nan 8.190 nan 0.000 0.425 77 I N 5.179 125.805 120.570 0.094 0.000 2.440 77 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 77 I C -0.575 175.551 176.117 0.016 0.000 0.995 77 I CA -0.334 60.938 61.300 -0.046 0.000 1.306 77 I CB 1.309 39.313 38.000 0.008 0.000 1.407 77 I HN 0.336 nan 8.210 nan 0.000 0.501 78 L N 4.831 126.049 121.223 -0.009 0.000 2.354 78 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 78 L C -0.417 176.551 176.870 0.164 0.000 1.008 78 L CA -0.732 54.177 54.840 0.114 0.000 0.819 78 L CB 1.955 44.089 42.059 0.126 0.000 1.339 78 L HN 0.348 nan 8.230 nan 0.000 0.420 79 F N 0.519 120.500 119.950 0.052 0.000 2.399 79 F HA 0.137 4.664 4.527 -0.000 0.000 0.313 79 F C 1.790 177.678 175.800 0.147 0.000 1.202 79 F CA 0.210 58.249 58.000 0.065 0.000 1.192 79 F CB 0.457 39.493 39.000 0.060 0.000 1.256 79 F HN 0.524 nan 8.300 nan 0.000 0.558 80 H N 0.715 119.578 119.070 -0.346 0.000 2.265 80 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 80 H C 2.106 177.492 175.328 0.097 0.000 1.084 80 H CA 1.823 57.817 56.048 -0.090 0.000 1.261 80 H CB -0.051 29.593 29.762 -0.197 0.000 1.360 80 H HN 0.804 nan 8.280 nan 0.000 0.487 81 E N -0.303 119.946 120.200 0.083 0.000 2.103 81 E HA -0.275 4.075 4.350 -0.000 0.000 0.229 81 E C 2.030 178.679 176.600 0.082 0.000 1.061 81 E CA 2.797 59.224 56.400 0.046 0.000 0.916 81 E CB -0.317 29.457 29.700 0.123 0.000 0.806 81 E HN 0.505 nan 8.360 nan 0.000 0.489 82 T N 1.457 116.054 114.554 0.073 0.000 2.751 82 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 82 T C 1.717 176.444 174.700 0.044 0.000 1.045 82 T CA 1.376 63.454 62.100 -0.037 0.000 1.142 82 T CB -0.440 68.477 68.868 0.081 0.000 0.851 82 T HN 0.244 nan 8.240 nan 0.000 0.474 83 L N -0.038 121.264 121.223 0.131 0.000 2.551 83 L HA -0.050 4.290 4.340 -0.000 0.000 0.230 83 L C 1.085 177.831 176.870 -0.208 0.000 1.163 83 L CA 1.448 56.300 54.840 0.021 0.000 0.826 83 L CB -0.579 41.523 42.059 0.071 0.000 0.943 83 L HN 0.339 nan 8.230 nan 0.000 0.452 84 Y N -2.277 118.036 120.300 0.022 0.000 2.452 84 Y HA 0.271 4.821 4.550 -0.000 0.000 0.262 84 Y C 1.111 176.996 175.900 -0.025 0.000 1.089 84 Y CA -0.740 57.363 58.100 0.004 0.000 1.262 84 Y CB -0.093 38.344 38.460 -0.039 0.000 1.236 84 Y HN 0.058 nan 8.280 nan 0.000 0.512 85 Q N 2.090 121.878 119.800 -0.018 0.000 2.354 85 Q HA 0.023 4.363 4.340 -0.000 0.000 0.310 85 Q C -0.445 175.621 176.000 0.109 0.000 1.104 85 Q CA 0.767 56.469 55.803 -0.167 0.000 0.968 85 Q CB 0.473 28.753 28.738 -0.763 0.000 1.251 85 Q HN 0.175 nan 8.270 nan 0.000 0.411 86 K N 2.326 122.835 120.400 0.181 0.000 2.221 86 K HA 0.166 4.486 4.320 -0.000 0.000 0.258 86 K C -0.709 176.115 176.600 0.373 0.000 0.944 86 K CA -0.807 55.647 56.287 0.280 0.000 0.823 86 K CB 1.148 33.740 32.500 0.153 0.000 1.113 86 K HN 0.604 nan 8.250 nan 0.000 0.431 87 D N 0.935 121.518 120.400 0.305 0.000 2.354 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 87 D C 0.601 176.961 176.300 0.101 0.000 1.138 87 D CA -0.216 53.878 54.000 0.156 0.000 0.958 87 D CB 1.089 41.810 40.800 -0.130 0.000 1.144 87 D HN 0.344 nan 8.370 nan 0.000 0.458 88 S N 0.741 116.485 115.700 0.072 0.000 2.472 88 S HA -0.341 4.129 4.470 -0.000 0.000 0.292 88 S C 1.299 175.928 174.600 0.050 0.000 1.175 88 S CA 2.247 60.482 58.200 0.058 0.000 1.249 88 S CB -0.662 62.561 63.200 0.038 0.000 1.208 88 S HN 0.692 nan 8.310 nan 0.000 0.442 89 Q N 0.636 120.458 119.800 0.036 0.000 2.283 89 Q HA 0.397 4.737 4.340 -0.000 0.000 0.223 89 Q C 1.149 177.175 176.000 0.044 0.000 0.918 89 Q CA 0.544 56.367 55.803 0.034 0.000 0.952 89 Q CB -0.611 28.141 28.738 0.023 0.000 1.030 89 Q HN 0.664 nan 8.270 nan 0.000 0.452 90 G N 0.614 109.451 108.800 0.062 0.000 2.203 90 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.263 90 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.263 90 G C 0.077 175.026 174.900 0.082 0.000 1.012 90 G CA 0.576 45.721 45.100 0.074 0.000 0.749 90 G HN 0.327 nan 8.290 nan 0.000 0.512 91 K N 0.341 120.788 120.400 0.079 0.000 2.297 91 K HA 0.572 4.891 4.320 -0.000 0.000 0.286 91 K C 0.942 177.620 176.600 0.129 0.000 1.053 91 K CA -0.751 55.580 56.287 0.072 0.000 0.940 91 K CB 0.255 32.772 32.500 0.028 0.000 1.019 91 K HN 0.193 nan 8.250 nan 0.000 0.475 92 L N 6.221 127.525 121.223 0.135 0.000 2.513 92 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 92 L C 0.823 177.847 176.870 0.257 0.000 1.187 92 L CA -0.174 54.785 54.840 0.198 0.000 0.895 92 L CB 0.076 42.209 42.059 0.124 0.000 1.147 92 L HN 0.782 nan 8.230 nan 0.000 0.483 93 F N 2.306 122.312 119.950 0.093 0.000 2.154 93 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 93 F C 2.511 178.426 175.800 0.191 0.000 1.087 93 F CA 1.529 59.642 58.000 0.189 0.000 1.274 93 F CB -0.516 38.613 39.000 0.216 0.000 1.009 93 F HN 0.559 nan 8.300 nan 0.000 0.485 94 R N 0.697 121.370 120.500 0.289 0.000 2.097 94 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 94 R C 1.938 178.292 176.300 0.091 0.000 1.135 94 R CA 2.173 58.353 56.100 0.135 0.000 0.934 94 R CB -0.534 29.794 30.300 0.047 0.000 0.846 94 R HN 0.225 nan 8.270 nan 0.000 0.431 95 N N 0.594 119.344 118.700 0.083 0.000 2.396 95 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 95 N C 1.901 177.439 175.510 0.046 0.000 1.028 95 N CA 1.130 54.212 53.050 0.053 0.000 0.893 95 N CB -0.080 38.436 38.487 0.047 0.000 0.967 95 N HN 0.388 nan 8.380 nan 0.000 0.440 96 I N 0.763 121.368 120.570 0.058 0.000 2.454 96 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 96 I C 1.921 178.059 176.117 0.035 0.000 1.156 96 I CA 0.874 62.194 61.300 0.033 0.000 1.433 96 I CB -0.055 37.946 38.000 0.001 0.000 1.082 96 I HN 0.058 nan 8.210 nan 0.000 0.432 97 L N 0.078 121.320 121.223 0.032 0.000 2.253 97 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 97 L C 2.541 179.407 176.870 -0.007 0.000 1.078 97 L CA 0.696 55.522 54.840 -0.022 0.000 0.805 97 L CB -0.415 41.580 42.059 -0.106 0.000 0.963 97 L HN 0.127 nan 8.230 nan 0.000 0.459 98 K N 0.887 121.293 120.400 0.010 0.000 2.002 98 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 98 K C 1.980 178.586 176.600 0.011 0.000 1.048 98 K CA 1.780 58.074 56.287 0.013 0.000 0.930 98 K CB 0.037 32.549 32.500 0.019 0.000 0.714 98 K HN 0.150 nan 8.250 nan 0.000 0.438 99 E N 0.854 121.062 120.200 0.014 0.000 2.048 99 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 99 E C 1.247 177.852 176.600 0.008 0.000 1.021 99 E CA 1.885 58.292 56.400 0.012 0.000 0.825 99 E CB 0.087 29.796 29.700 0.013 0.000 0.756 99 E HN 0.216 nan 8.360 nan 0.000 0.454 100 K N -0.926 119.479 120.400 0.008 0.000 2.633 100 K HA -0.042 4.278 4.320 -0.000 0.000 0.193 100 K C 1.140 177.741 176.600 0.002 0.000 1.033 100 K CA 0.454 56.745 56.287 0.006 0.000 0.980 100 K CB 0.029 32.536 32.500 0.011 0.000 0.800 100 K HN 0.453 nan 8.250 nan 0.000 0.493 101 G N 1.378 110.179 108.800 0.001 0.000 2.253 101 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 101 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 101 G C 0.393 175.290 174.900 -0.005 0.000 0.998 101 G CA -0.072 45.027 45.100 -0.002 0.000 0.621 101 G HN 0.264 nan 8.290 nan 0.000 0.524 102 I N 1.183 121.748 120.570 -0.008 0.000 2.938 102 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 102 I C 1.038 177.160 176.117 0.007 0.000 1.182 102 I CA -0.320 60.974 61.300 -0.011 0.000 1.388 102 I CB 1.020 39.002 38.000 -0.029 0.000 1.390 102 I HN -0.041 nan 8.210 nan 0.000 0.600 103 V N 5.373 125.308 119.914 0.034 0.000 2.532 103 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 103 V C 0.067 176.253 176.094 0.153 0.000 1.041 103 V CA -0.813 61.541 62.300 0.091 0.000 0.926 103 V CB 1.590 33.477 31.823 0.106 0.000 0.992 103 V HN 0.365 nan 8.190 nan 0.000 0.457 104 V N 3.253 123.234 119.914 0.112 0.000 2.508 104 V HA 0.593 4.713 4.120 -0.000 0.000 0.281 104 V C 0.868 176.924 176.094 -0.064 0.000 1.041 104 V CA 0.174 62.493 62.300 0.033 0.000 1.016 104 V CB 0.799 32.622 31.823 -0.000 0.000 0.984 104 V HN 1.033 nan 8.190 nan 0.000 0.478 105 G N 3.709 112.321 108.800 -0.313 0.000 2.453 105 G HA2 0.733 4.693 3.960 -0.000 0.000 0.323 105 G HA3 0.733 4.693 3.960 -0.000 0.000 0.323 105 G C -1.537 172.986 174.900 -0.629 0.000 1.198 105 G CA -0.556 43.881 45.100 -1.105 0.000 0.959 105 G HN 0.576 nan 8.290 nan 0.000 0.482 106 I N 0.061 120.228 120.570 -0.672 0.000 2.548 106 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 106 I C -0.123 175.744 176.117 -0.416 0.000 1.103 106 I CA -0.996 60.005 61.300 -0.498 0.000 1.049 106 I CB 2.022 39.572 38.000 -0.751 0.000 1.232 106 I HN 0.399 nan 8.210 nan 0.000 0.429 107 K N 6.951 127.206 120.400 -0.241 0.000 2.351 107 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 107 K C 0.465 176.954 176.600 -0.186 0.000 1.068 107 K CA 0.128 56.338 56.287 -0.128 0.000 0.998 107 K CB 0.280 32.798 32.500 0.030 0.000 0.968 107 K HN 0.698 nan 8.250 nan 0.000 0.464 108 L N 2.628 123.778 121.223 -0.123 0.000 2.599 108 L HA 0.008 4.348 4.340 -0.000 0.000 0.230 108 L C 1.101 178.013 176.870 0.070 0.000 1.141 108 L CA 0.211 55.032 54.840 -0.031 0.000 0.877 108 L CB -0.285 41.806 42.059 0.054 0.000 1.009 108 L HN 0.720 nan 8.230 nan 0.000 0.447 127 L N 0.756 122.101 121.223 0.203 0.000 2.627 127 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 127 L C 0.522 177.398 176.870 0.010 0.000 1.150 127 L CA -0.118 54.714 54.840 -0.013 0.000 0.917 127 L CB -0.021 41.977 42.059 -0.103 0.000 1.104 127 L HN 0.412 nan 8.230 nan 0.000 0.445 128 D N 0.462 120.897 120.400 0.058 0.000 2.295 128 D HA 0.412 5.052 4.640 -0.000 0.000 0.248 128 D C 1.108 177.430 176.300 0.037 0.000 1.154 128 D CA 0.910 54.931 54.000 0.036 0.000 0.857 128 D CB 1.062 41.885 40.800 0.038 0.000 1.117 128 D HN 0.222 nan 8.370 nan 0.000 0.468 129 G N 2.906 111.717 108.800 0.019 0.000 2.176 129 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 129 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 129 G C 0.857 175.770 174.900 0.023 0.000 0.979 129 G CA 0.296 45.406 45.100 0.017 0.000 0.641 129 G HN 0.493 nan 8.290 nan 0.000 0.530 130 L N 1.434 122.666 121.223 0.016 0.000 2.095 130 L HA 0.296 4.636 4.340 -0.000 0.000 0.204 130 L C 2.787 179.665 176.870 0.013 0.000 1.080 130 L CA 2.725 57.573 54.840 0.014 0.000 0.759 130 L CB -0.654 41.372 42.059 -0.056 0.000 0.914 130 L HN 0.405 nan 8.230 nan 0.000 0.439 131 S N -1.336 114.361 115.700 -0.006 0.000 2.537 131 S HA -0.123 4.347 4.470 -0.000 0.000 0.240 131 S C 1.556 176.159 174.600 0.004 0.000 0.981 131 S CA 1.271 59.468 58.200 -0.005 0.000 0.948 131 S CB -0.033 63.158 63.200 -0.014 0.000 0.759 131 S HN 0.509 nan 8.310 nan 0.000 0.531 132 E N 0.471 120.675 120.200 0.006 0.000 2.207 132 E HA 0.288 4.638 4.350 -0.000 0.000 0.197 132 E C 2.168 178.764 176.600 -0.007 0.000 0.914 132 E CA 0.280 56.678 56.400 -0.003 0.000 0.914 132 E CB -0.321 29.373 29.700 -0.010 0.000 0.893 132 E HN 0.266 nan 8.360 nan 0.000 0.479 133 R N 0.144 120.646 120.500 0.004 0.000 2.105 133 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 133 R C 2.020 178.379 176.300 0.098 0.000 1.135 133 R CA 1.557 57.651 56.100 -0.010 0.000 0.967 133 R CB -0.491 29.848 30.300 0.064 0.000 0.861 133 R HN 0.248 nan 8.270 nan 0.000 0.442 134 C N -0.687 118.705 119.300 0.153 0.000 2.489 134 C HA 0.018 4.478 4.460 -0.000 0.000 0.279 134 C C 2.832 177.895 174.990 0.123 0.000 1.266 134 C CA 0.542 59.676 59.018 0.194 0.000 1.707 134 C CB -1.012 26.791 27.740 0.104 0.000 2.059 134 C HN 0.627 nan 8.230 nan 0.000 0.481 135 A N 0.316 123.169 122.820 0.055 0.000 1.896 135 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 135 A C 2.030 179.629 177.584 0.026 0.000 1.206 135 A CA 2.714 54.769 52.037 0.030 0.000 0.647 135 A CB -0.874 18.132 19.000 0.009 0.000 0.828 135 A HN 0.641 nan 8.150 nan 0.000 0.455 136 Q N -1.485 118.310 119.800 -0.009 0.000 1.967 136 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 136 Q C 1.831 177.824 176.000 -0.012 0.000 0.985 136 Q CA 2.245 58.019 55.803 -0.049 0.000 0.839 136 Q CB -0.721 27.931 28.738 -0.143 0.000 0.906 136 Q HN 0.641 nan 8.270 nan 0.000 0.423 137 Y N 0.725 121.034 120.300 0.015 0.000 2.108 137 Y HA -0.354 4.196 4.550 -0.000 0.000 0.274 137 Y C 2.291 178.183 175.900 -0.013 0.000 1.229 137 Y CA 2.059 60.157 58.100 -0.003 0.000 1.129 137 Y CB -0.718 37.727 38.460 -0.025 0.000 0.946 137 Y HN 0.180 nan 8.280 nan 0.000 0.509 138 K N 0.685 121.179 120.400 0.156 0.000 2.009 138 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 138 K C 1.863 178.499 176.600 0.060 0.000 1.049 138 K CA 1.966 58.305 56.287 0.087 0.000 0.929 138 K CB -0.300 32.236 32.500 0.060 0.000 0.714 138 K HN 0.259 nan 8.250 nan 0.000 0.440 139 K N 0.178 120.606 120.400 0.047 0.000 2.074 139 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 139 K C 0.985 177.602 176.600 0.027 0.000 1.048 139 K CA 1.788 58.093 56.287 0.030 0.000 0.926 139 K CB -0.242 32.271 32.500 0.021 0.000 0.713 139 K HN 0.230 nan 8.250 nan 0.000 0.444 140 D N -0.299 120.120 120.400 0.032 0.000 2.346 140 D HA 0.072 4.711 4.640 -0.000 0.000 0.248 140 D C 0.490 176.781 176.300 -0.014 0.000 1.173 140 D CA 0.656 54.653 54.000 -0.005 0.000 0.878 140 D CB 0.103 40.886 40.800 -0.028 0.000 0.919 140 D HN 0.413 nan 8.370 nan 0.000 0.513 141 G N -0.383 108.426 108.800 0.015 0.000 2.147 141 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 141 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 141 G C 0.225 175.137 174.900 0.021 0.000 1.005 141 G CA 0.167 45.276 45.100 0.015 0.000 0.713 141 G HN 0.306 nan 8.290 nan 0.000 0.515 142 V N 0.030 119.965 119.914 0.036 0.000 2.472 142 V HA 0.531 4.651 4.120 -0.000 0.000 0.290 142 V C 0.461 176.579 176.094 0.041 0.000 1.037 142 V CA -0.369 61.933 62.300 0.004 0.000 0.908 142 V CB 1.843 33.643 31.823 -0.038 0.000 0.985 142 V HN 0.189 nan 8.190 nan 0.000 0.454 143 D N 2.706 123.158 120.400 0.087 0.000 2.469 143 D HA 0.249 4.889 4.640 -0.000 0.000 0.213 143 D C -0.330 176.132 176.300 0.271 0.000 1.135 143 D CA 0.615 54.707 54.000 0.152 0.000 0.834 143 D CB 1.090 41.982 40.800 0.153 0.000 1.009 143 D HN 0.556 nan 8.370 nan 0.000 0.507 144 F N -1.120 118.820 119.950 -0.017 0.000 2.708 144 F HA 0.585 5.112 4.527 -0.000 0.000 0.309 144 F C -1.191 174.601 175.800 -0.013 0.000 1.120 144 F CA -1.176 56.816 58.000 -0.012 0.000 0.978 144 F CB 1.035 40.028 39.000 -0.012 0.000 1.283 144 F HN -0.209 nan 8.300 nan 0.000 0.439 145 G N 2.210 111.069 108.800 0.099 0.000 2.482 145 G HA2 0.564 4.523 3.960 -0.000 0.000 0.317 145 G HA3 0.564 4.523 3.960 -0.000 0.000 0.317 145 G C -2.298 172.717 174.900 0.193 0.000 1.241 145 G CA -1.159 43.934 45.100 -0.011 0.000 0.967 145 G HN 0.909 nan 8.290 nan 0.000 0.482 146 K N 0.383 120.835 120.400 0.086 0.000 2.203 146 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 146 K C -1.561 175.123 176.600 0.140 0.000 0.944 146 K CA -1.008 55.385 56.287 0.177 0.000 0.829 146 K CB 2.167 34.733 32.500 0.110 0.000 1.125 146 K HN 0.566 nan 8.250 nan 0.000 0.430 147 W N 4.821 126.029 121.300 -0.155 0.000 3.818 147 W HA 0.288 4.948 4.660 -0.000 0.000 0.283 147 W C -2.115 174.266 176.519 -0.230 0.000 1.265 147 W CA -0.581 56.532 57.345 -0.387 0.000 1.226 147 W CB 0.949 29.744 29.460 -1.108 0.000 1.281 147 W HN 0.748 nan 8.180 nan 0.000 0.539 148 R N 4.842 125.108 120.500 -0.390 0.000 2.507 148 R HA 0.627 4.967 4.340 -0.000 0.000 0.298 148 R C -2.764 173.283 176.300 -0.422 0.000 1.087 148 R CA -1.223 54.753 56.100 -0.207 0.000 0.917 148 R CB 2.548 32.783 30.300 -0.108 0.000 1.173 148 R HN 0.176 nan 8.270 nan 0.000 0.472 160 S N 2.446 118.138 115.700 -0.014 0.000 2.374 160 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 160 S C 1.820 176.417 174.600 -0.004 0.000 1.037 160 S CA 1.876 60.070 58.200 -0.010 0.000 1.024 160 S CB -0.586 62.614 63.200 -0.001 0.000 0.861 160 S HN 0.682 nan 8.310 nan 0.000 0.456 161 L N 1.900 123.123 121.223 -0.000 0.000 1.989 161 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 161 L C 2.455 179.327 176.870 0.004 0.000 1.071 161 L CA 1.988 56.831 54.840 0.005 0.000 0.749 161 L CB -1.230 40.833 42.059 0.006 0.000 0.890 161 L HN 0.254 nan 8.230 nan 0.000 0.431 162 A N -0.171 122.648 122.820 -0.000 0.000 1.842 162 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 162 A C 2.318 179.900 177.584 -0.002 0.000 1.206 162 A CA 2.416 54.453 52.037 -0.001 0.000 0.630 162 A CB -1.237 17.758 19.000 -0.008 0.000 0.839 162 A HN 0.479 nan 8.150 nan 0.000 0.447 163 I N -0.486 120.076 120.570 -0.013 0.000 2.181 163 I HA -0.393 3.777 4.170 -0.000 0.000 0.247 163 I C 2.844 178.957 176.117 -0.006 0.000 1.081 163 I CA 2.242 63.530 61.300 -0.019 0.000 1.340 163 I CB -0.139 37.840 38.000 -0.035 0.000 1.036 163 I HN 0.600 nan 8.210 nan 0.000 0.417 164 Q N -0.020 119.781 119.800 0.001 0.000 2.245 164 Q HA -0.181 4.158 4.340 -0.000 0.000 0.201 164 Q C 1.960 177.974 176.000 0.023 0.000 0.955 164 Q CA 0.834 56.644 55.803 0.012 0.000 0.870 164 Q CB 0.213 28.960 28.738 0.014 0.000 0.945 164 Q HN 0.439 nan 8.270 nan 0.000 0.461 165 E N 1.220 121.433 120.200 0.022 0.000 2.001 165 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 165 E C 1.611 178.237 176.600 0.043 0.000 0.994 165 E CA 1.712 58.131 56.400 0.033 0.000 0.815 165 E CB -0.729 28.988 29.700 0.028 0.000 0.770 165 E HN 0.696 nan 8.360 nan 0.000 0.453 166 N N 0.686 119.411 118.700 0.042 0.000 2.417 166 N HA -0.132 4.608 4.740 -0.000 0.000 0.187 166 N C 1.788 177.335 175.510 0.062 0.000 1.027 166 N CA 1.018 54.108 53.050 0.067 0.000 0.891 166 N CB -0.025 38.493 38.487 0.052 0.000 0.956 166 N HN 0.062 nan 8.380 nan 0.000 0.442 167 A N 2.226 125.064 122.820 0.031 0.000 1.840 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 167 A C 2.090 179.685 177.584 0.019 0.000 1.198 167 A CA 1.180 53.222 52.037 0.008 0.000 0.608 167 A CB -0.506 18.494 19.000 -0.000 0.000 0.839 167 A HN 0.351 nan 8.150 nan 0.000 0.443 168 N N 0.867 119.594 118.700 0.046 0.000 2.223 168 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 168 N C 1.843 177.329 175.510 -0.039 0.000 1.016 168 N CA 1.352 54.444 53.050 0.071 0.000 0.863 168 N CB -0.556 38.004 38.487 0.123 0.000 0.983 168 N HN 0.492 nan 8.380 nan 0.000 0.429 169 A N 2.292 125.119 122.820 0.012 0.000 1.834 169 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 169 A C 2.398 179.978 177.584 -0.008 0.000 1.203 169 A CA 1.013 53.067 52.037 0.029 0.000 0.621 169 A CB -1.081 18.002 19.000 0.137 0.000 0.841 169 A HN 0.158 nan 8.150 nan 0.000 0.446 170 L N -0.763 120.504 121.223 0.074 0.000 1.997 170 L HA -0.374 3.966 4.340 -0.000 0.000 0.227 170 L C 3.112 179.903 176.870 -0.131 0.000 1.087 170 L CA 1.806 56.697 54.840 0.085 0.000 0.797 170 L CB -0.840 41.249 42.059 0.050 0.000 0.902 170 L HN 0.521 nan 8.230 nan 0.000 0.441 171 A N -0.107 122.619 122.820 -0.156 0.000 1.944 171 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 171 A C 2.281 179.628 177.584 -0.395 0.000 1.237 171 A CA 2.687 54.587 52.037 -0.229 0.000 0.668 171 A CB -0.751 18.192 19.000 -0.095 0.000 0.830 171 A HN 0.484 nan 8.150 nan 0.000 0.471 172 R N -2.167 118.049 120.500 -0.474 0.000 2.066 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 2.318 178.443 176.300 -0.292 0.000 1.131 172 R CA 1.567 57.423 56.100 -0.406 0.000 0.955 172 R CB -0.712 29.394 30.300 -0.324 0.000 0.851 172 R HN 0.771 nan 8.270 nan 0.000 0.432 173 Y N 1.514 121.563 120.300 -0.418 0.000 2.207 173 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 173 Y C 2.145 177.829 175.900 -0.359 0.000 1.156 173 Y CA 0.922 58.697 58.100 -0.542 0.000 1.182 173 Y CB -0.605 37.252 38.460 -1.005 0.000 0.979 173 Y HN 0.018 nan 8.280 nan 0.000 0.521 174 A N -0.422 121.833 122.820 -0.940 0.000 1.930 174 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 174 A C 2.537 179.881 177.584 -0.400 0.000 1.175 174 A CA 1.691 53.233 52.037 -0.825 0.000 0.627 174 A CB -1.339 17.314 19.000 -0.577 0.000 0.815 174 A HN 0.535 nan 8.150 nan 0.000 0.443 175 S N -0.591 114.936 115.700 -0.289 0.000 2.423 175 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 175 S C 1.833 176.351 174.600 -0.137 0.000 1.014 175 S CA 1.124 59.230 58.200 -0.157 0.000 0.965 175 S CB -0.527 62.611 63.200 -0.104 0.000 0.785 175 S HN 0.492 nan 8.310 nan 0.000 0.495 176 I N 0.839 121.308 120.570 -0.169 0.000 2.233 176 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 176 I C 2.501 178.566 176.117 -0.087 0.000 1.093 176 I CA 0.815 62.049 61.300 -0.110 0.000 1.380 176 I CB -0.677 37.260 38.000 -0.104 0.000 1.067 176 I HN 0.390 nan 8.210 nan 0.000 0.413 177 C N 0.739 119.970 119.300 -0.116 0.000 2.398 177 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 177 C C 2.740 177.697 174.990 -0.054 0.000 1.222 177 C CA 0.862 59.842 59.018 -0.063 0.000 1.746 177 C CB -1.379 26.311 27.740 -0.083 0.000 2.039 177 C HN 0.533 nan 8.230 nan 0.000 0.470 178 Q N 0.093 119.843 119.800 -0.083 0.000 2.439 178 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 178 Q C 2.139 178.103 176.000 -0.060 0.000 0.978 178 Q CA 0.884 56.647 55.803 -0.067 0.000 0.897 178 Q CB -0.261 28.434 28.738 -0.072 0.000 0.956 178 Q HN 0.709 nan 8.270 nan 0.000 0.483 179 Q N 0.281 120.051 119.800 -0.051 0.000 2.269 179 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 179 Q C 0.385 176.370 176.000 -0.025 0.000 0.946 179 Q CA 0.638 56.419 55.803 -0.038 0.000 0.877 179 Q CB 0.402 29.120 28.738 -0.032 0.000 0.963 179 Q HN 0.403 nan 8.270 nan 0.000 0.472 180 N N 0.388 119.079 118.700 -0.016 0.000 2.839 180 N HA 0.141 4.881 4.740 -0.000 0.000 0.314 180 N C 0.169 175.684 175.510 0.007 0.000 1.449 180 N CA 0.262 53.313 53.050 0.002 0.000 1.050 180 N CB 0.693 39.192 38.487 0.020 0.000 1.364 180 N HN 0.164 nan 8.380 nan 0.000 0.512 181 G N 0.843 109.638 108.800 -0.008 0.000 2.473 181 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.307 181 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.307 181 G C 0.010 174.920 174.900 0.017 0.000 0.937 181 G CA 0.638 45.735 45.100 -0.005 0.000 0.947 181 G HN 0.400 nan 8.290 nan 0.000 0.513 182 L N -1.221 120.014 121.223 0.019 0.000 2.322 182 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 182 L C 0.222 177.122 176.870 0.050 0.000 1.012 182 L CA -1.215 53.656 54.840 0.052 0.000 0.815 182 L CB 2.266 44.356 42.059 0.052 0.000 1.295 182 L HN -0.121 nan 8.230 nan 0.000 0.438 183 V N 3.749 123.731 119.914 0.114 0.000 2.257 183 V HA 0.219 4.338 4.120 -0.000 0.000 0.269 183 V C -1.978 174.183 176.094 0.113 0.000 1.040 183 V CA -1.623 60.727 62.300 0.083 0.000 0.813 183 V CB 1.277 33.131 31.823 0.051 0.000 1.065 183 V HN 0.557 nan 8.190 nan 0.000 0.457 184 P HA 0.025 nan 4.420 nan 0.000 0.261 184 P C -0.230 177.095 177.300 0.041 0.000 1.183 184 P CA 0.489 63.564 63.100 -0.042 0.000 0.761 184 P CB 0.815 32.312 31.700 -0.338 0.000 0.785 185 I N 4.423 125.103 120.570 0.183 0.000 2.317 185 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 185 I C 0.386 176.604 176.117 0.169 0.000 1.119 185 I CA -0.958 60.436 61.300 0.157 0.000 1.228 185 I CB 0.824 38.967 38.000 0.238 0.000 1.476 185 I HN 0.036 nan 8.210 nan 0.000 0.514 186 V N 5.504 125.459 119.914 0.068 0.000 2.486 186 V HA -0.094 4.026 4.120 -0.000 0.000 0.290 186 V C 0.719 176.856 176.094 0.072 0.000 0.991 186 V CA 0.555 62.894 62.300 0.065 0.000 1.142 186 V CB -0.032 31.734 31.823 -0.095 0.000 0.926 186 V HN 0.660 nan 8.190 nan 0.000 0.472 187 E N 7.291 127.578 120.200 0.145 0.000 2.102 187 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 187 E C -2.589 174.046 176.600 0.059 0.000 0.894 187 E CA -2.094 54.358 56.400 0.087 0.000 0.746 187 E CB 1.538 31.300 29.700 0.103 0.000 1.129 187 E HN 0.478 nan 8.360 nan 0.000 0.416 188 P HA 0.051 nan 4.420 nan 0.000 0.284 188 P C -0.766 176.535 177.300 0.002 0.000 1.343 188 P CA -0.250 62.846 63.100 -0.006 0.000 0.826 188 P CB 0.526 32.205 31.700 -0.036 0.000 0.956 189 E N 2.915 123.119 120.200 0.006 0.000 2.653 189 E HA -0.052 4.298 4.350 -0.000 0.000 0.264 189 E C -0.610 175.988 176.600 -0.004 0.000 0.949 189 E CA 0.247 56.646 56.400 -0.002 0.000 0.953 189 E CB 0.508 30.202 29.700 -0.010 0.000 0.925 189 E HN 0.127 nan 8.360 nan 0.000 0.475 190 V N 6.750 126.665 119.914 0.003 0.000 2.465 190 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 190 V C 0.589 176.686 176.094 0.004 0.000 1.045 190 V CA -0.174 62.130 62.300 0.008 0.000 0.938 190 V CB 0.572 32.409 31.823 0.023 0.000 0.986 190 V HN 0.555 nan 8.190 nan 0.000 0.467 196 H N 1.560 120.602 119.070 -0.047 0.000 2.465 196 H HA 0.324 4.880 4.556 -0.000 0.000 0.367 196 H C 0.621 175.987 175.328 0.063 0.000 1.737 196 H CA 0.994 56.982 56.048 -0.100 0.000 1.447 196 H CB 0.409 29.886 29.762 -0.474 0.000 1.620 196 H HN 0.234 nan 8.280 nan 0.000 0.587 197 D N -0.040 120.518 120.400 0.264 0.000 2.383 197 D HA -0.025 4.615 4.640 -0.000 0.000 0.248 197 D C 1.162 177.649 176.300 0.313 0.000 1.170 197 D CA -0.543 53.647 54.000 0.317 0.000 0.977 197 D CB 1.246 42.211 40.800 0.276 0.000 1.120 197 D HN 0.253 nan 8.370 nan 0.000 0.481 198 L N 0.334 121.706 121.223 0.249 0.000 1.989 198 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 198 L C 2.486 179.388 176.870 0.054 0.000 1.071 198 L CA 2.008 56.805 54.840 -0.072 0.000 0.749 198 L CB -0.919 40.761 42.059 -0.631 0.000 0.890 198 L HN 0.712 nan 8.230 nan 0.000 0.431 199 E N -1.843 118.424 120.200 0.110 0.000 2.187 199 E HA -0.359 3.991 4.350 -0.000 0.000 0.199 199 E C 2.093 178.803 176.600 0.183 0.000 1.004 199 E CA 1.629 58.105 56.400 0.127 0.000 0.813 199 E CB -0.109 29.673 29.700 0.136 0.000 0.736 199 E HN 0.707 nan 8.360 nan 0.000 0.468 200 H N -0.213 118.938 119.070 0.136 0.000 2.268 200 H HA -0.109 4.447 4.556 -0.000 0.000 0.304 200 H C 2.320 177.705 175.328 0.095 0.000 1.064 200 H CA 2.122 58.255 56.048 0.141 0.000 1.316 200 H CB -0.851 29.000 29.762 0.148 0.000 1.386 200 H HN 0.312 nan 8.280 nan 0.000 0.496 201 C N 0.897 120.293 119.300 0.159 0.000 2.396 201 C HA -0.202 4.257 4.460 -0.000 0.000 0.277 201 C C 2.771 177.762 174.990 0.001 0.000 1.231 201 C CA 2.022 61.072 59.018 0.053 0.000 1.775 201 C CB -1.223 26.573 27.740 0.092 0.000 2.036 201 C HN 0.786 nan 8.230 nan 0.000 0.484 202 Q N -1.466 118.358 119.800 0.040 0.000 2.084 202 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 202 Q C 2.180 178.232 176.000 0.087 0.000 0.978 202 Q CA 2.037 57.872 55.803 0.054 0.000 0.844 202 Q CB -0.537 28.238 28.738 0.062 0.000 0.898 202 Q HN 0.847 nan 8.270 nan 0.000 0.426 203 Y N 0.767 121.026 120.300 -0.068 0.000 2.224 203 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 203 Y C 1.832 177.666 175.900 -0.110 0.000 1.146 203 Y CA 1.405 59.455 58.100 -0.084 0.000 1.182 203 Y CB -0.517 37.879 38.460 -0.108 0.000 0.983 203 Y HN 0.043 nan 8.280 nan 0.000 0.524 204 V N -1.150 118.551 119.914 -0.354 0.000 2.270 204 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 204 V C 2.292 178.262 176.094 -0.207 0.000 1.043 204 V CA 2.348 64.397 62.300 -0.418 0.000 1.014 204 V CB -1.695 29.921 31.823 -0.346 0.000 0.645 204 V HN 0.347 nan 8.190 nan 0.000 0.447 205 T N 0.128 114.622 114.554 -0.101 0.000 2.665 205 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 205 T C 1.826 176.513 174.700 -0.021 0.000 1.035 205 T CA 2.177 64.253 62.100 -0.040 0.000 1.151 205 T CB -0.359 68.511 68.868 0.003 0.000 0.862 205 T HN 0.634 nan 8.240 nan 0.000 0.438 206 E N 0.729 120.933 120.200 0.007 0.000 2.038 206 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 206 E C 2.423 179.037 176.600 0.023 0.000 1.000 206 E CA 1.012 57.440 56.400 0.047 0.000 0.803 206 E CB -0.117 29.653 29.700 0.116 0.000 0.750 206 E HN 0.368 nan 8.360 nan 0.000 0.448 207 K N 0.441 120.822 120.400 -0.032 0.000 2.103 207 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 207 K C 2.088 178.652 176.600 -0.059 0.000 1.048 207 K CA 1.125 57.372 56.287 -0.067 0.000 0.930 207 K CB 0.030 32.371 32.500 -0.265 0.000 0.716 207 K HN -0.000 nan 8.250 nan 0.000 0.444 208 V N 1.429 121.299 119.914 -0.074 0.000 2.255 208 V HA -0.230 3.889 4.120 -0.000 0.000 0.243 208 V C 2.256 178.337 176.094 -0.021 0.000 1.038 208 V CA 1.446 63.714 62.300 -0.053 0.000 1.008 208 V CB -0.421 31.367 31.823 -0.059 0.000 0.645 208 V HN 0.274 nan 8.190 nan 0.000 0.449 209 L N 0.391 121.616 121.223 0.003 0.000 2.081 209 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 209 L C 2.724 179.665 176.870 0.118 0.000 1.080 209 L CA 1.685 56.561 54.840 0.060 0.000 0.754 209 L CB -0.806 41.301 42.059 0.081 0.000 0.893 209 L HN 0.400 nan 8.230 nan 0.000 0.433 210 A N -0.179 122.687 122.820 0.078 0.000 1.902 210 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 210 A C 2.504 180.128 177.584 0.066 0.000 1.181 210 A CA 1.831 53.917 52.037 0.083 0.000 0.623 210 A CB -0.646 18.386 19.000 0.054 0.000 0.818 210 A HN 0.425 nan 8.150 nan 0.000 0.443 211 A N -0.653 122.183 122.820 0.026 0.000 1.929 211 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 211 A C 2.201 179.775 177.584 -0.017 0.000 1.176 211 A CA 1.488 53.529 52.037 0.007 0.000 0.628 211 A CB -0.798 18.198 19.000 -0.007 0.000 0.816 211 A HN 0.355 nan 8.150 nan 0.000 0.444 212 V N -1.326 118.551 119.914 -0.061 0.000 2.233 212 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 212 V C 2.373 178.301 176.094 -0.278 0.000 1.050 212 V CA 2.147 64.334 62.300 -0.190 0.000 1.010 212 V CB -1.177 30.461 31.823 -0.308 0.000 0.637 212 V HN 0.632 nan 8.190 nan 0.000 0.444 213 Y N 0.546 120.835 120.300 -0.019 0.000 2.242 213 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 213 Y C 2.474 178.372 175.900 -0.003 0.000 1.137 213 Y CA 1.762 59.850 58.100 -0.020 0.000 1.181 213 Y CB -0.497 37.941 38.460 -0.036 0.000 0.989 213 Y HN 0.188 nan 8.280 nan 0.000 0.527 214 K N 0.967 121.433 120.400 0.110 0.000 2.020 214 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 214 K C 2.180 178.808 176.600 0.047 0.000 1.050 214 K CA 1.839 58.168 56.287 0.069 0.000 0.929 214 K CB -0.869 31.659 32.500 0.047 0.000 0.714 214 K HN 0.167 nan 8.250 nan 0.000 0.443 215 A N 0.669 123.510 122.820 0.034 0.000 1.883 215 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 215 A C 2.371 180.018 177.584 0.106 0.000 1.186 215 A CA 1.902 53.978 52.037 0.064 0.000 0.624 215 A CB -0.890 18.145 19.000 0.059 0.000 0.822 215 A HN 0.359 nan 8.150 nan 0.000 0.444 216 L N 0.106 121.352 121.223 0.040 0.000 2.079 216 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 216 L C 2.619 179.544 176.870 0.092 0.000 1.081 216 L CA 1.614 56.480 54.840 0.043 0.000 0.752 216 L CB -0.504 41.519 42.059 -0.061 0.000 0.896 216 L HN 0.563 nan 8.230 nan 0.000 0.433 217 N N 0.215 118.967 118.700 0.087 0.000 2.084 217 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 217 N C 1.433 176.978 175.510 0.059 0.000 1.030 217 N CA 1.934 55.034 53.050 0.083 0.000 0.849 217 N CB -0.131 38.397 38.487 0.069 0.000 1.012 217 N HN 0.254 nan 8.380 nan 0.000 0.423 218 D N -0.300 120.102 120.400 0.002 0.000 2.203 218 D HA -0.159 4.480 4.640 -0.000 0.000 0.199 218 D C 0.829 177.003 176.300 -0.211 0.000 0.997 218 D CA 1.188 55.117 54.000 -0.118 0.000 0.863 218 D CB -0.253 40.438 40.800 -0.182 0.000 0.928 218 D HN 0.481 nan 8.370 nan 0.000 0.458 219 H N -1.146 117.947 119.070 0.038 0.000 2.537 219 H HA 0.075 4.631 4.556 -0.000 0.000 0.295 219 H C 0.014 175.411 175.328 0.115 0.000 1.054 219 H CA 0.015 56.091 56.048 0.046 0.000 1.156 219 H CB -0.200 29.562 29.762 0.001 0.000 1.468 219 H HN 0.201 nan 8.280 nan 0.000 0.551 220 H N -0.113 118.992 119.070 0.058 0.000 2.655 220 H HA -0.158 4.397 4.556 -0.000 0.000 0.313 220 H C -0.797 174.576 175.328 0.075 0.000 1.141 220 H CA 0.120 56.200 56.048 0.055 0.000 1.138 220 H CB -2.060 27.728 29.762 0.042 0.000 1.446 220 H HN 0.047 nan 8.280 nan 0.000 0.415 221 V N 1.808 121.751 119.914 0.049 0.000 2.455 221 V HA -0.019 4.101 4.120 -0.000 0.000 0.273 221 V C 0.810 176.900 176.094 -0.007 0.000 1.045 221 V CA -0.304 61.996 62.300 -0.000 0.000 0.976 221 V CB 0.161 31.980 31.823 -0.006 0.000 0.993 221 V HN 0.423 nan 8.190 nan 0.000 0.475 222 Y N 5.448 125.658 120.300 -0.151 0.000 2.828 222 Y HA 0.050 4.600 4.550 -0.000 0.000 0.364 222 Y C 1.216 177.077 175.900 -0.064 0.000 1.277 222 Y CA -0.025 58.000 58.100 -0.126 0.000 1.713 222 Y CB 0.039 38.428 38.460 -0.119 0.000 1.278 222 Y HN 0.636 nan 8.280 nan 0.000 0.502 223 L N 3.225 124.325 121.223 -0.205 0.000 2.083 223 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 223 L C 1.889 178.653 176.870 -0.176 0.000 1.083 223 L CA 1.114 55.883 54.840 -0.119 0.000 0.752 223 L CB -0.260 41.750 42.059 -0.083 0.000 0.899 223 L HN 0.478 nan 8.230 nan 0.000 0.433 224 E N 0.714 120.646 120.200 -0.448 0.000 2.097 224 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 224 E C 1.575 178.162 176.600 -0.022 0.000 1.000 224 E CA 1.288 57.503 56.400 -0.308 0.000 0.804 224 E CB -0.359 29.025 29.700 -0.526 0.000 0.740 224 E HN 0.402 nan 8.360 nan 0.000 0.454 225 G N -0.159 108.773 108.800 0.221 0.000 3.717 225 G HA2 0.275 4.235 3.960 -0.000 0.000 0.258 225 G HA3 0.275 4.235 3.960 -0.000 0.000 0.258 225 G C -0.233 174.731 174.900 0.107 0.000 1.088 225 G CA -0.060 45.190 45.100 0.251 0.000 1.737 225 G HN 0.021 nan 8.290 nan 0.000 0.648 226 T N -0.427 114.147 114.554 0.034 0.000 2.647 226 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 226 T C -1.506 173.182 174.700 -0.020 0.000 1.126 226 T CA -0.404 61.697 62.100 0.002 0.000 1.040 226 T CB 1.351 70.225 68.868 0.010 0.000 1.472 226 T HN 0.122 nan 8.240 nan 0.000 0.500 227 L N 1.368 122.579 121.223 -0.021 0.000 2.643 227 L HA 0.510 4.849 4.340 -0.000 0.000 0.256 227 L C -1.784 175.068 176.870 -0.030 0.000 0.931 227 L CA -0.852 53.960 54.840 -0.045 0.000 0.895 227 L CB 2.087 44.090 42.059 -0.093 0.000 1.430 227 L HN 0.444 nan 8.230 nan 0.000 0.419 228 L N 2.815 124.001 121.223 -0.061 0.000 2.322 228 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 228 L C -0.416 176.376 176.870 -0.130 0.000 1.036 228 L CA -0.017 54.780 54.840 -0.072 0.000 0.807 228 L CB 1.386 43.390 42.059 -0.092 0.000 1.226 228 L HN 0.580 nan 8.230 nan 0.000 0.433 229 K N 6.669 127.016 120.400 -0.088 0.000 2.624 229 K HA 0.519 4.839 4.320 -0.000 0.000 0.200 229 K C -2.747 173.804 176.600 -0.081 0.000 1.036 229 K CA -1.482 54.760 56.287 -0.074 0.000 1.029 229 K CB 0.926 33.441 32.500 0.025 0.000 1.317 229 K HN 0.451 nan 8.250 nan 0.000 0.555 230 P HA 0.256 nan 4.420 nan 0.000 0.289 230 P C -1.359 175.954 177.300 0.022 0.000 1.300 230 P CA -0.735 62.291 63.100 -0.123 0.000 0.828 230 P CB 1.060 32.617 31.700 -0.238 0.000 1.235 231 N N -1.179 117.584 118.700 0.106 0.000 2.472 231 N HA 0.432 5.171 4.740 -0.000 0.000 0.289 231 N C -0.263 175.427 175.510 0.299 0.000 1.156 231 N CA -0.808 52.359 53.050 0.194 0.000 0.940 231 N CB 0.507 39.057 38.487 0.106 0.000 1.200 231 N HN 0.231 nan 8.380 nan 0.000 0.511 232 M N 0.979 120.734 119.600 0.259 0.000 2.120 232 M HA 0.193 4.673 4.480 -0.000 0.000 0.354 232 M C -0.491 175.858 176.300 0.083 0.000 1.287 232 M CA -1.022 54.377 55.300 0.165 0.000 1.103 232 M CB 1.349 33.952 32.600 0.004 0.000 1.623 232 M HN 0.317 nan 8.290 nan 0.000 0.471 233 V N 4.286 124.242 119.914 0.071 0.000 2.519 233 V HA -0.053 4.067 4.120 -0.000 0.000 0.258 233 V C 0.844 176.917 176.094 -0.036 0.000 0.989 233 V CA 0.495 62.808 62.300 0.021 0.000 1.170 233 V CB -1.576 30.255 31.823 0.013 0.000 1.066 233 V HN 0.963 nan 8.190 nan 0.000 0.469 234 T N 2.363 116.909 114.554 -0.013 0.000 2.942 234 T HA 0.826 5.176 4.350 -0.000 0.000 0.289 234 T C 0.426 175.141 174.700 0.026 0.000 1.044 234 T CA -0.189 61.898 62.100 -0.023 0.000 1.023 234 T CB 1.873 70.753 68.868 0.019 0.000 1.123 234 T HN 0.887 nan 8.240 nan 0.000 0.512 244 T N -2.307 112.340 114.554 0.156 0.000 2.908 244 T HA -0.007 4.343 4.350 -0.000 0.000 0.325 244 T C -1.688 173.045 174.700 0.055 0.000 1.092 244 T CA -0.958 61.193 62.100 0.085 0.000 1.125 244 T CB 0.986 69.891 68.868 0.062 0.000 1.016 244 T HN -0.005 nan 8.240 nan 0.000 0.550 245 P HA -0.201 nan 4.420 nan 0.000 0.219 245 P C 1.323 178.620 177.300 -0.005 0.000 1.153 245 P CA 1.433 64.534 63.100 0.001 0.000 0.865 245 P CB 0.033 31.733 31.700 0.000 0.000 0.788 246 E N -0.505 119.702 120.200 0.011 0.000 2.031 246 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 246 E C 2.120 178.722 176.600 0.003 0.000 0.994 246 E CA 1.305 57.710 56.400 0.008 0.000 0.800 246 E CB -1.080 28.631 29.700 0.019 0.000 0.752 246 E HN 0.418 nan 8.360 nan 0.000 0.447 247 Q N 0.025 119.835 119.800 0.017 0.000 2.226 247 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 247 Q C 2.065 178.035 176.000 -0.050 0.000 0.975 247 Q CA 1.148 56.956 55.803 0.008 0.000 0.866 247 Q CB 0.056 28.833 28.738 0.065 0.000 0.915 247 Q HN 0.162 nan 8.270 nan 0.000 0.440 248 V N 0.221 120.105 119.914 -0.050 0.000 2.535 248 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 248 V C 2.070 178.127 176.094 -0.061 0.000 1.045 248 V CA 1.538 63.787 62.300 -0.085 0.000 1.058 248 V CB -0.485 31.300 31.823 -0.063 0.000 0.689 248 V HN 0.327 nan 8.190 nan 0.000 0.461 249 A N -0.449 122.343 122.820 -0.046 0.000 1.970 249 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 249 A C 2.067 179.648 177.584 -0.006 0.000 1.170 249 A CA 1.677 53.692 52.037 -0.036 0.000 0.645 249 A CB -0.405 18.573 19.000 -0.038 0.000 0.816 249 A HN 0.432 nan 8.150 nan 0.000 0.447 250 M N 0.057 119.651 119.600 -0.010 0.000 2.319 250 M HA 0.139 4.619 4.480 -0.000 0.000 0.265 250 M C 1.815 178.117 176.300 0.004 0.000 1.068 250 M CA 1.485 56.783 55.300 -0.003 0.000 1.118 250 M CB -0.451 32.148 32.600 -0.002 0.000 1.395 250 M HN 0.318 nan 8.290 nan 0.000 0.435 251 A N -1.924 120.891 122.820 -0.009 0.000 2.147 251 A HA 0.118 4.438 4.320 -0.000 0.000 0.211 251 A C 1.963 179.565 177.584 0.030 0.000 1.160 251 A CA 1.156 53.192 52.037 -0.002 0.000 0.781 251 A CB -0.662 18.304 19.000 -0.056 0.000 0.842 251 A HN 0.479 nan 8.150 nan 0.000 0.475 252 T N -0.414 114.162 114.554 0.037 0.000 2.781 252 T HA -0.048 4.302 4.350 -0.000 0.000 0.252 252 T C 1.947 176.737 174.700 0.149 0.000 1.039 252 T CA 1.523 63.678 62.100 0.092 0.000 1.147 252 T CB -0.389 68.526 68.868 0.077 0.000 0.865 252 T HN 0.098 nan 8.240 nan 0.000 0.423 253 V N 1.716 121.718 119.914 0.146 0.000 2.255 253 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 253 V C 2.779 178.993 176.094 0.199 0.000 1.051 253 V CA 2.088 64.513 62.300 0.208 0.000 1.018 253 V CB -1.401 30.510 31.823 0.147 0.000 0.641 253 V HN 0.499 nan 8.190 nan 0.000 0.445 254 T N 0.505 115.121 114.554 0.104 0.000 2.565 254 T HA -0.335 4.015 4.350 -0.000 0.000 0.265 254 T C 2.001 176.906 174.700 0.341 0.000 1.082 254 T CA 2.471 64.665 62.100 0.157 0.000 1.173 254 T CB -0.603 68.324 68.868 0.098 0.000 0.864 254 T HN 0.619 nan 8.240 nan 0.000 0.425 255 A N 0.336 123.274 122.820 0.196 0.000 2.024 255 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 255 A C 2.308 179.978 177.584 0.144 0.000 1.164 255 A CA 1.361 53.490 52.037 0.154 0.000 0.643 255 A CB -0.739 18.324 19.000 0.105 0.000 0.806 255 A HN 0.537 nan 8.150 nan 0.000 0.451 256 L N -0.932 120.392 121.223 0.168 0.000 2.095 256 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 256 L C 2.716 179.683 176.870 0.162 0.000 1.080 256 L CA 1.361 56.235 54.840 0.058 0.000 0.759 256 L CB -0.571 41.486 42.059 -0.003 0.000 0.914 256 L HN 0.745 nan 8.230 nan 0.000 0.439 257 H N 0.130 119.360 119.070 0.268 0.000 2.529 257 H HA -0.004 4.552 4.556 -0.000 0.000 0.277 257 H C 1.782 177.226 175.328 0.193 0.000 0.999 257 H CA 0.729 57.013 56.048 0.393 0.000 1.256 257 H CB -0.106 29.854 29.762 0.331 0.000 1.402 257 H HN 0.279 nan 8.280 nan 0.000 0.566 258 R N 0.476 120.890 120.500 -0.143 0.000 2.275 258 R HA 0.019 4.358 4.340 -0.000 0.000 0.199 258 R C 1.385 177.636 176.300 -0.081 0.000 0.989 258 R CA 1.300 57.256 56.100 -0.240 0.000 1.016 258 R CB 0.308 30.561 30.300 -0.078 0.000 0.918 258 R HN 0.600 nan 8.270 nan 0.000 0.473 259 T N -3.363 111.175 114.554 -0.028 0.000 3.125 259 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 259 T C 0.740 175.363 174.700 -0.128 0.000 0.981 259 T CA -0.291 61.790 62.100 -0.031 0.000 1.069 259 T CB -0.025 68.849 68.868 0.010 0.000 1.091 259 T HN -0.177 nan 8.240 nan 0.000 0.460 260 V N 4.848 124.634 119.914 -0.214 0.000 2.415 260 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 260 V C -2.418 173.548 176.094 -0.214 0.000 1.042 260 V CA -1.728 60.267 62.300 -0.508 0.000 1.000 260 V CB 0.279 31.597 31.823 -0.843 0.000 1.015 260 V HN 0.273 nan 8.190 nan 0.000 0.478 261 P HA 0.050 nan 4.420 nan 0.000 0.265 261 P C 0.814 178.204 177.300 0.151 0.000 1.193 261 P CA 0.291 63.332 63.100 -0.098 0.000 0.765 261 P CB 0.835 32.397 31.700 -0.230 0.000 0.823 262 A N 4.622 127.530 122.820 0.147 0.000 1.948 262 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 262 A C 2.061 179.695 177.584 0.083 0.000 1.177 262 A CA 2.179 54.265 52.037 0.082 0.000 0.636 262 A CB -1.601 17.369 19.000 -0.051 0.000 0.815 262 A HN 0.565 nan 8.150 nan 0.000 0.449 263 A N -0.859 121.966 122.820 0.008 0.000 2.234 263 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 263 A C 0.928 178.491 177.584 -0.035 0.000 1.167 263 A CA 0.854 52.862 52.037 -0.047 0.000 0.698 263 A CB -0.629 18.308 19.000 -0.105 0.000 0.779 263 A HN 0.321 nan 8.150 nan 0.000 0.475 264 V N 2.324 122.259 119.914 0.035 0.000 2.389 264 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 264 V C -0.810 175.346 176.094 0.104 0.000 1.049 264 V CA -0.985 61.326 62.300 0.019 0.000 0.932 264 V CB 1.271 33.042 31.823 -0.087 0.000 1.011 264 V HN 0.363 nan 8.190 nan 0.000 0.475 265 P HA -0.057 nan 4.420 nan 0.000 0.218 265 P C 0.607 177.947 177.300 0.067 0.000 1.146 265 P CA 1.319 64.441 63.100 0.036 0.000 0.813 265 P CB 0.493 32.189 31.700 -0.007 0.000 0.778 266 G N -0.279 108.555 108.800 0.056 0.000 2.519 266 G HA2 0.491 4.451 3.960 -0.000 0.000 0.292 266 G HA3 0.491 4.451 3.960 -0.000 0.000 0.292 266 G C -1.782 173.092 174.900 -0.044 0.000 1.507 266 G CA -0.660 44.472 45.100 0.053 0.000 0.806 266 G HN 0.196 nan 8.290 nan 0.000 0.523 267 I N -0.945 119.583 120.570 -0.071 0.000 2.563 267 I HA 0.515 4.685 4.170 -0.000 0.000 0.276 267 I C -0.555 175.393 176.117 -0.283 0.000 1.074 267 I CA -0.820 60.326 61.300 -0.258 0.000 1.124 267 I CB 0.806 38.521 38.000 -0.474 0.000 1.225 267 I HN 0.409 nan 8.210 nan 0.000 0.482 268 C N 5.886 125.067 119.300 -0.198 0.000 2.482 268 C HA 0.478 4.938 4.460 -0.000 0.000 0.378 268 C C 0.373 175.333 174.990 -0.051 0.000 1.284 268 C CA -0.356 58.610 59.018 -0.087 0.000 1.826 268 C CB -1.219 26.445 27.740 -0.125 0.000 2.473 268 C HN 0.583 nan 8.230 nan 0.000 0.562 269 F N 3.023 123.048 119.950 0.124 0.000 2.406 269 F HA 0.488 5.014 4.527 -0.000 0.000 0.327 269 F C 0.538 176.539 175.800 0.335 0.000 1.153 269 F CA -0.852 57.273 58.000 0.209 0.000 1.218 269 F CB 0.490 39.639 39.000 0.250 0.000 1.215 269 F HN 0.453 nan 8.300 nan 0.000 0.570 270 L N -0.296 121.189 121.223 0.435 0.000 2.287 270 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 270 L C 0.777 177.769 176.870 0.204 0.000 1.022 270 L CA -0.463 54.571 54.840 0.324 0.000 0.814 270 L CB 0.927 43.097 42.059 0.186 0.000 1.217 270 L HN 0.625 nan 8.230 nan 0.000 0.420 271 S N 2.445 118.145 115.700 -0.001 0.000 2.353 271 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 271 S C 1.328 175.853 174.600 -0.126 0.000 1.035 271 S CA 0.454 58.452 58.200 -0.337 0.000 1.025 271 S CB -1.657 61.137 63.200 -0.677 0.000 0.902 271 S HN 1.888 nan 8.310 nan 0.000 0.440 272 G N 1.534 110.302 108.800 -0.055 0.000 2.193 272 G HA2 0.235 4.195 3.960 -0.000 0.000 0.232 272 G HA3 0.235 4.195 3.960 -0.000 0.000 0.232 272 G C 0.936 175.818 174.900 -0.030 0.000 0.628 272 G CA 0.301 45.389 45.100 -0.021 0.000 1.056 272 G HN 1.887 nan 8.290 nan 0.000 0.328 273 G N 0.547 109.323 108.800 -0.039 0.000 2.136 273 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.242 273 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.242 273 G C 0.312 175.186 174.900 -0.043 0.000 0.989 273 G CA 0.806 45.888 45.100 -0.031 0.000 0.682 273 G HN 1.248 nan 8.290 nan 0.000 0.522 274 M N 1.723 121.274 119.600 -0.081 0.000 2.311 274 M HA 0.467 4.947 4.480 -0.000 0.000 0.325 274 M C 0.840 177.076 176.300 -0.106 0.000 1.061 274 M CA -0.490 54.753 55.300 -0.095 0.000 0.957 274 M CB 2.003 34.521 32.600 -0.137 0.000 1.646 274 M HN 0.425 nan 8.290 nan 0.000 0.434 275 S N 1.167 116.827 115.700 -0.068 0.000 2.566 275 S HA 0.057 4.527 4.470 -0.000 0.000 0.280 275 S C 0.705 175.262 174.600 -0.071 0.000 1.343 275 S CA -0.334 57.836 58.200 -0.051 0.000 1.036 275 S CB 0.578 63.765 63.200 -0.023 0.000 0.866 275 S HN 0.797 nan 8.310 nan 0.000 0.526 276 E N 0.397 120.570 120.200 -0.044 0.000 2.333 276 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 276 E C 1.358 177.939 176.600 -0.032 0.000 1.010 276 E CA 1.189 57.568 56.400 -0.036 0.000 0.841 276 E CB -0.062 29.648 29.700 0.016 0.000 0.757 276 E HN 0.739 nan 8.360 nan 0.000 0.508 277 E N 0.455 120.645 120.200 -0.017 0.000 2.400 277 E HA -0.063 4.286 4.350 -0.000 0.000 0.195 277 E C 1.029 177.616 176.600 -0.021 0.000 1.012 277 E CA 0.567 56.968 56.400 0.002 0.000 0.875 277 E CB 0.313 30.030 29.700 0.030 0.000 0.859 277 E HN 0.122 nan 8.360 nan 0.000 0.498 278 D N -1.030 119.344 120.400 -0.044 0.000 2.392 278 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 278 D C 1.109 177.357 176.300 -0.087 0.000 1.046 278 D CA 0.653 54.623 54.000 -0.050 0.000 0.865 278 D CB 0.494 41.272 40.800 -0.037 0.000 0.969 278 D HN 0.191 nan 8.370 nan 0.000 0.509 279 A N 0.303 123.044 122.820 -0.131 0.000 2.206 279 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 279 A C 1.971 179.543 177.584 -0.020 0.000 1.158 279 A CA 0.976 52.901 52.037 -0.187 0.000 0.761 279 A CB -0.092 18.587 19.000 -0.534 0.000 0.801 279 A HN 0.088 nan 8.150 nan 0.000 0.473 280 T N -0.321 114.166 114.554 -0.112 0.000 3.044 280 T HA 0.126 4.476 4.350 -0.000 0.000 0.237 280 T C 1.815 176.345 174.700 -0.284 0.000 1.001 280 T CA 0.657 62.588 62.100 -0.282 0.000 1.160 280 T CB -0.342 68.213 68.868 -0.523 0.000 0.889 280 T HN 0.288 nan 8.240 nan 0.000 0.442 281 L N 1.616 122.746 121.223 -0.155 0.000 1.978 281 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 281 L C 2.553 179.387 176.870 -0.059 0.000 1.075 281 L CA 1.439 56.248 54.840 -0.052 0.000 0.767 281 L CB -0.947 41.114 42.059 0.002 0.000 0.890 281 L HN 0.202 nan 8.230 nan 0.000 0.434 282 N N 0.302 118.960 118.700 -0.071 0.000 2.025 282 N HA -0.211 4.529 4.740 -0.000 0.000 0.194 282 N C 1.659 177.091 175.510 -0.130 0.000 1.044 282 N CA 1.217 54.212 53.050 -0.091 0.000 0.851 282 N CB -0.718 37.706 38.487 -0.104 0.000 1.036 282 N HN 0.137 nan 8.380 nan 0.000 0.422 283 L N 1.026 122.170 121.223 -0.131 0.000 2.349 283 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 283 L C 1.494 178.313 176.870 -0.086 0.000 1.130 283 L CA 1.472 56.229 54.840 -0.138 0.000 0.791 283 L CB -0.904 41.139 42.059 -0.027 0.000 0.918 283 L HN 0.144 nan 8.230 nan 0.000 0.444 284 N N -0.550 118.102 118.700 -0.080 0.000 2.197 284 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 284 N C 1.884 177.394 175.510 0.000 0.000 1.030 284 N CA 1.370 54.407 53.050 -0.021 0.000 0.851 284 N CB -0.199 38.298 38.487 0.018 0.000 1.003 284 N HN 0.359 nan 8.380 nan 0.000 0.430 285 A N 0.948 123.761 122.820 -0.012 0.000 1.917 285 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 285 A C 2.274 179.851 177.584 -0.013 0.000 1.182 285 A CA 1.240 53.274 52.037 -0.006 0.000 0.633 285 A CB -0.996 17.996 19.000 -0.012 0.000 0.819 285 A HN 0.419 nan 8.150 nan 0.000 0.448 286 I N -0.532 120.010 120.570 -0.046 0.000 2.194 286 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 286 I C 1.833 177.973 176.117 0.038 0.000 1.093 286 I CA 1.678 62.960 61.300 -0.030 0.000 1.355 286 I CB -0.392 37.519 38.000 -0.148 0.000 1.046 286 I HN 0.423 nan 8.210 nan 0.000 0.413 287 N N -0.102 118.619 118.700 0.035 0.000 2.434 287 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 287 N C 1.199 176.730 175.510 0.035 0.000 1.183 287 N CA -0.042 53.042 53.050 0.057 0.000 0.849 287 N CB 0.400 38.925 38.487 0.063 0.000 0.992 287 N HN 0.297 nan 8.380 nan 0.000 0.460 288 L N -1.387 119.850 121.223 0.024 0.000 2.854 288 L HA 0.237 4.577 4.340 -0.000 0.000 0.249 288 L C 0.497 177.371 176.870 0.006 0.000 1.091 288 L CA -0.275 54.574 54.840 0.016 0.000 0.935 288 L CB 0.389 42.459 42.059 0.019 0.000 1.367 288 L HN 0.131 nan 8.230 nan 0.000 0.524 289 C N 4.397 123.702 119.300 0.007 0.000 2.334 289 C HA 0.013 4.473 4.460 -0.000 0.000 0.395 289 C C -1.269 173.710 174.990 -0.019 0.000 1.507 289 C CA -0.938 58.078 59.018 -0.003 0.000 1.494 289 C CB -0.110 27.633 27.740 0.004 0.000 2.509 289 C HN 0.145 nan 8.230 nan 0.000 0.599 290 P HA 0.234 nan 4.420 nan 0.000 0.238 290 P C -0.772 176.490 177.300 -0.063 0.000 1.729 290 P CA 0.427 63.505 63.100 -0.036 0.000 1.055 290 P CB -0.261 31.425 31.700 -0.024 0.000 1.980 291 L N 2.218 123.389 121.223 -0.086 0.000 2.479 291 L HA 0.544 4.884 4.340 -0.000 0.000 0.255 291 L C -2.505 174.282 176.870 -0.137 0.000 1.026 291 L CA -2.346 52.404 54.840 -0.149 0.000 0.842 291 L CB 1.522 43.411 42.059 -0.283 0.000 1.444 291 L HN -0.149 nan 8.230 nan 0.000 0.409 292 P HA 0.168 nan 4.420 nan 0.000 0.264 292 P C -0.928 176.233 177.300 -0.233 0.000 1.193 292 P CA 0.175 63.210 63.100 -0.109 0.000 0.763 292 P CB 0.269 31.994 31.700 0.041 0.000 0.810 293 K N 3.646 123.798 120.400 -0.412 0.000 3.099 293 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 293 K C -1.730 174.236 176.600 -1.057 0.000 1.114 293 K CA -0.738 55.078 56.287 -0.785 0.000 1.024 293 K CB 0.869 33.176 32.500 -0.321 0.000 0.711 293 K HN 0.361 nan 8.250 nan 0.000 0.432 294 P HA -0.194 nan 4.420 nan 0.000 0.226 294 P C -0.684 176.190 177.300 -0.711 0.000 1.139 294 P CA 1.141 63.781 63.100 -0.767 0.000 0.777 294 P CB -0.077 31.277 31.700 -0.576 0.000 0.757 295 W N -0.811 120.476 121.300 -0.022 0.000 2.781 295 W HA 0.434 5.094 4.660 -0.000 0.000 0.345 295 W C 0.116 176.626 176.519 -0.016 0.000 1.085 295 W CA -1.383 55.941 57.345 -0.035 0.000 1.198 295 W CB 0.514 29.940 29.460 -0.057 0.000 1.423 295 W HN -0.406 nan 8.180 nan 0.000 0.532 296 K N 2.619 123.139 120.400 0.200 0.000 2.453 296 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 296 K C 0.077 176.801 176.600 0.206 0.000 1.045 296 K CA 0.139 56.504 56.287 0.130 0.000 1.059 296 K CB 0.560 33.090 32.500 0.049 0.000 0.901 296 K HN 0.456 nan 8.250 nan 0.000 0.475 297 L N 2.959 124.319 121.223 0.229 0.000 2.598 297 L HA 0.076 4.416 4.340 -0.000 0.000 0.241 297 L C 1.106 178.141 176.870 0.274 0.000 1.244 297 L CA -0.212 54.828 54.840 0.333 0.000 1.198 297 L CB 0.335 42.626 42.059 0.386 0.000 1.448 297 L HN 0.543 nan 8.230 nan 0.000 0.406 298 S N 1.213 117.010 115.700 0.161 0.000 2.546 298 S HA 0.587 5.057 4.470 -0.000 0.000 0.265 298 S C -0.300 174.389 174.600 0.150 0.000 1.190 298 S CA -0.322 57.905 58.200 0.045 0.000 1.014 298 S CB 0.669 63.761 63.200 -0.179 0.000 1.087 298 S HN 0.305 nan 8.310 nan 0.000 0.525 299 F N -1.153 118.746 119.950 -0.086 0.000 2.626 299 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 299 F C -0.379 175.324 175.800 -0.161 0.000 1.088 299 F CA -0.855 56.989 58.000 -0.259 0.000 0.949 299 F CB 1.675 40.070 39.000 -1.008 0.000 1.322 299 F HN 0.307 nan 8.300 nan 0.000 0.461 300 S N 1.903 117.725 115.700 0.203 0.000 2.317 300 S HA 0.410 4.880 4.470 -0.000 0.000 0.144 300 S C -1.427 173.487 174.600 0.524 0.000 1.660 300 S CA -0.312 58.035 58.200 0.245 0.000 1.273 300 S CB -0.436 62.859 63.200 0.157 0.000 1.330 300 S HN 0.666 nan 8.310 nan 0.000 0.395 301 Y N 0.132 120.682 120.300 0.417 0.000 2.354 301 Y HA 0.556 5.106 4.550 -0.000 0.000 0.322 301 Y C 1.546 177.572 175.900 0.210 0.000 1.253 301 Y CA -0.603 57.653 58.100 0.260 0.000 1.272 301 Y CB 1.702 40.266 38.460 0.174 0.000 1.255 301 Y HN 0.561 nan 8.280 nan 0.000 0.500 302 G N 0.504 109.481 108.800 0.295 0.000 2.570 302 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.213 302 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.213 302 G C 1.117 176.101 174.900 0.140 0.000 1.391 302 G CA -0.222 44.997 45.100 0.200 0.000 0.533 302 G HN 0.377 nan 8.290 nan 0.000 1.072 303 R N 1.580 122.126 120.500 0.077 0.000 2.153 303 R HA 0.265 4.605 4.340 -0.000 0.000 0.218 303 R C 2.165 178.485 176.300 0.034 0.000 1.072 303 R CA 1.097 57.219 56.100 0.037 0.000 0.990 303 R CB -0.952 29.343 30.300 -0.008 0.000 0.889 303 R HN 0.330 nan 8.270 nan 0.000 0.452 304 A N 0.527 123.355 122.820 0.012 0.000 2.251 304 A HA 0.239 4.559 4.320 -0.000 0.000 0.209 304 A C 1.813 179.475 177.584 0.129 0.000 1.187 304 A CA 0.200 52.242 52.037 0.008 0.000 0.823 304 A CB -0.051 18.844 19.000 -0.175 0.000 0.846 304 A HN 0.173 nan 8.150 nan 0.000 0.486 305 L N -2.130 119.214 121.223 0.202 0.000 2.672 305 L HA 0.122 4.462 4.340 -0.000 0.000 0.236 305 L C 2.266 179.323 176.870 0.311 0.000 1.092 305 L CA 0.361 55.372 54.840 0.285 0.000 0.887 305 L CB 0.183 42.463 42.059 0.369 0.000 1.168 305 L HN 0.357 nan 8.230 nan 0.000 0.502 306 Q N -0.417 119.515 119.800 0.221 0.000 2.481 306 Q HA 0.179 4.519 4.340 -0.000 0.000 0.219 306 Q C 2.282 178.412 176.000 0.217 0.000 0.920 306 Q CA 0.677 56.620 55.803 0.234 0.000 0.915 306 Q CB 0.138 29.012 28.738 0.227 0.000 1.057 306 Q HN 0.347 nan 8.270 nan 0.000 0.581 307 A N 2.073 124.973 122.820 0.133 0.000 1.861 307 A HA -0.408 3.911 4.320 -0.000 0.000 0.248 307 A C 2.265 179.920 177.584 0.118 0.000 2.075 307 A CA 3.351 55.442 52.037 0.090 0.000 0.818 307 A CB -1.642 17.395 19.000 0.061 0.000 0.844 307 A HN 0.535 nan 8.150 nan 0.000 0.498 308 S N -0.030 115.749 115.700 0.131 0.000 2.353 308 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 308 S C 2.102 176.818 174.600 0.195 0.000 1.035 308 S CA 2.012 60.295 58.200 0.139 0.000 1.025 308 S CB -1.097 62.178 63.200 0.125 0.000 0.902 308 S HN 1.538 nan 8.310 nan 0.000 0.440 309 A N 0.914 123.887 122.820 0.256 0.000 2.125 309 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 309 A C 2.126 180.030 177.584 0.533 0.000 1.156 309 A CA 1.204 53.439 52.037 0.329 0.000 0.671 309 A CB -0.645 18.534 19.000 0.298 0.000 0.794 309 A HN 0.496 nan 8.150 nan 0.000 0.459 310 L N -1.044 120.421 121.223 0.402 0.000 2.162 310 L HA 0.169 4.509 4.340 -0.000 0.000 0.205 310 L C 2.581 179.515 176.870 0.106 0.000 1.086 310 L CA 1.760 56.631 54.840 0.052 0.000 0.778 310 L CB -0.564 41.414 42.059 -0.135 0.000 0.928 310 L HN 0.285 nan 8.230 nan 0.000 0.446 311 A N -0.408 122.498 122.820 0.144 0.000 1.897 311 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 311 A C 2.205 179.900 177.584 0.185 0.000 1.181 311 A CA 1.006 53.120 52.037 0.127 0.000 0.620 311 A CB -1.062 17.993 19.000 0.091 0.000 0.821 311 A HN 0.431 nan 8.150 nan 0.000 0.443 312 A N -2.758 120.197 122.820 0.225 0.000 2.292 312 A HA 0.030 4.350 4.320 -0.000 0.000 0.205 312 A C 1.319 179.105 177.584 0.337 0.000 1.243 312 A CA 1.328 53.505 52.037 0.233 0.000 0.783 312 A CB -0.697 18.433 19.000 0.218 0.000 0.760 312 A HN 0.864 nan 8.150 nan 0.000 0.498 313 W N -1.366 120.011 121.300 0.128 0.000 4.386 313 W HA 0.354 5.014 4.660 -0.000 0.000 0.195 313 W C 1.314 177.867 176.519 0.057 0.000 1.368 313 W CA 1.068 58.493 57.345 0.134 0.000 2.422 313 W CB -0.318 29.299 29.460 0.261 0.000 1.149 313 W HN 0.645 nan 8.180 nan 0.000 0.805 314 G N 1.290 110.169 108.800 0.132 0.000 2.356 314 G HA2 0.101 4.060 3.960 -0.000 0.000 0.296 314 G HA3 0.101 4.060 3.960 -0.000 0.000 0.296 314 G C 1.135 175.692 174.900 -0.572 0.000 1.022 314 G CA 1.449 46.457 45.100 -0.153 0.000 0.961 314 G HN 1.718 nan 8.290 nan 0.000 0.510 315 G N -0.724 107.183 108.800 -1.487 0.000 2.579 315 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.222 315 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.222 315 G C 0.626 174.799 174.900 -1.211 0.000 1.201 315 G CA 0.739 44.942 45.100 -1.494 0.000 0.710 315 G HN 1.338 nan 8.290 nan 0.000 0.516 316 K N 1.668 121.616 120.400 -0.754 0.000 2.437 316 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 316 K C 0.798 177.194 176.600 -0.341 0.000 1.073 316 K CA 0.445 56.496 56.287 -0.394 0.000 1.105 316 K CB 0.834 33.206 32.500 -0.214 0.000 0.881 316 K HN 0.678 nan 8.250 nan 0.000 0.475 317 A N 2.807 125.563 122.820 -0.107 0.000 2.833 317 A HA 0.316 4.635 4.320 -0.000 0.000 0.293 317 A C 1.092 178.753 177.584 0.129 0.000 1.338 317 A CA 0.061 52.191 52.037 0.154 0.000 0.959 317 A CB -0.003 19.134 19.000 0.228 0.000 1.094 317 A HN 0.768 nan 8.150 nan 0.000 0.569 318 A N -0.082 122.787 122.820 0.082 0.000 2.287 318 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 318 A C 0.801 178.435 177.584 0.083 0.000 1.228 318 A CA 0.014 52.093 52.037 0.069 0.000 0.939 318 A CB 0.073 19.094 19.000 0.034 0.000 0.992 318 A HN 0.432 nan 8.150 nan 0.000 0.502 319 N N 0.959 119.724 118.700 0.107 0.000 2.389 319 N HA 0.051 4.791 4.740 -0.000 0.000 0.237 319 N C 0.477 176.080 175.510 0.155 0.000 1.148 319 N CA 0.047 53.167 53.050 0.116 0.000 0.854 319 N CB 0.133 38.686 38.487 0.109 0.000 1.115 319 N HN 0.475 nan 8.380 nan 0.000 0.492 320 K N 0.980 121.469 120.400 0.149 0.000 2.228 320 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 320 K C 1.417 178.079 176.600 0.104 0.000 1.045 320 K CA 1.063 57.428 56.287 0.130 0.000 0.931 320 K CB 0.172 32.726 32.500 0.090 0.000 0.727 320 K HN 0.397 nan 8.250 nan 0.000 0.458 321 E N 0.666 120.922 120.200 0.093 0.000 2.007 321 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 321 E C 2.281 178.938 176.600 0.094 0.000 0.999 321 E CA 1.150 57.597 56.400 0.079 0.000 0.811 321 E CB -0.220 29.518 29.700 0.063 0.000 0.762 321 E HN 0.357 nan 8.360 nan 0.000 0.450 322 A N 1.134 124.017 122.820 0.105 0.000 1.927 322 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 322 A C 2.427 180.102 177.584 0.151 0.000 1.185 322 A CA 2.385 54.492 52.037 0.118 0.000 0.639 322 A CB -1.092 17.980 19.000 0.121 0.000 0.820 322 A HN 0.239 nan 8.150 nan 0.000 0.451 323 T N 0.262 114.924 114.554 0.179 0.000 2.614 323 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 323 T C 1.935 176.728 174.700 0.155 0.000 1.055 323 T CA 1.629 63.844 62.100 0.192 0.000 1.162 323 T CB -0.392 68.578 68.868 0.170 0.000 0.863 323 T HN 0.643 nan 8.240 nan 0.000 0.414 324 Q N 0.369 120.244 119.800 0.125 0.000 2.508 324 Q HA -0.097 4.243 4.340 -0.000 0.000 0.214 324 Q C 2.127 178.205 176.000 0.130 0.000 0.979 324 Q CA 0.817 56.713 55.803 0.155 0.000 0.911 324 Q CB -0.060 28.741 28.738 0.105 0.000 0.969 324 Q HN 0.445 nan 8.270 nan 0.000 0.504 325 E N 1.140 121.408 120.200 0.115 0.000 2.042 325 E HA -0.028 4.322 4.350 -0.000 0.000 0.189 325 E C 1.745 178.401 176.600 0.094 0.000 0.974 325 E CA 1.246 57.695 56.400 0.083 0.000 0.806 325 E CB -0.219 29.528 29.700 0.078 0.000 0.769 325 E HN 0.231 nan 8.360 nan 0.000 0.451 326 A N -0.289 122.613 122.820 0.138 0.000 2.119 326 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 326 A C 1.958 179.669 177.584 0.211 0.000 1.153 326 A CA 1.142 53.272 52.037 0.154 0.000 0.692 326 A CB -0.691 18.412 19.000 0.172 0.000 0.799 326 A HN 0.435 nan 8.150 nan 0.000 0.458 327 F N -0.744 119.237 119.950 0.053 0.000 2.188 327 F HA 0.139 4.666 4.527 -0.000 0.000 0.289 327 F C 1.826 177.649 175.800 0.038 0.000 1.082 327 F CA 1.500 59.525 58.000 0.043 0.000 1.282 327 F CB -0.410 38.591 39.000 0.001 0.000 1.060 327 F HN 0.186 nan 8.300 nan 0.000 0.493 328 M N 1.285 120.730 119.600 -0.258 0.000 2.346 328 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 328 M C 2.104 178.287 176.300 -0.195 0.000 1.064 328 M CA 1.480 56.556 55.300 -0.373 0.000 1.083 328 M CB -0.761 31.734 32.600 -0.174 0.000 1.399 328 M HN 0.234 nan 8.290 nan 0.000 0.435 329 K N -0.968 119.388 120.400 -0.075 0.000 2.103 329 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 329 K C 1.735 178.324 176.600 -0.018 0.000 1.052 329 K CA 0.863 57.137 56.287 -0.022 0.000 0.945 329 K CB 0.150 32.666 32.500 0.026 0.000 0.722 329 K HN 0.200 nan 8.250 nan 0.000 0.443 330 R N 0.073 120.557 120.500 -0.026 0.000 2.100 330 R HA 0.088 4.428 4.340 -0.000 0.000 0.220 330 R C 2.225 178.457 176.300 -0.112 0.000 1.091 330 R CA 1.044 57.128 56.100 -0.025 0.000 0.986 330 R CB -0.884 29.444 30.300 0.047 0.000 0.888 330 R HN 0.221 nan 8.270 nan 0.000 0.444 331 A N 1.357 124.073 122.820 -0.173 0.000 1.908 331 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 331 A C 2.282 179.816 177.584 -0.084 0.000 1.181 331 A CA 1.635 53.576 52.037 -0.159 0.000 0.627 331 A CB -0.406 18.403 19.000 -0.318 0.000 0.818 331 A HN 0.182 nan 8.150 nan 0.000 0.445 332 M N -0.843 118.709 119.600 -0.081 0.000 2.098 332 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 332 M C 2.630 178.945 176.300 0.024 0.000 1.072 332 M CA 1.284 56.574 55.300 -0.017 0.000 1.133 332 M CB -0.506 32.082 32.600 -0.019 0.000 1.344 332 M HN 0.456 nan 8.290 nan 0.000 0.414 333 A N 1.171 124.015 122.820 0.039 0.000 1.859 333 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 333 A C 1.829 179.402 177.584 -0.018 0.000 1.198 333 A CA 2.077 54.209 52.037 0.159 0.000 0.629 333 A CB -1.015 18.110 19.000 0.209 0.000 0.830 333 A HN 0.520 nan 8.150 nan 0.000 0.446 334 N N -0.680 117.885 118.700 -0.226 0.000 2.550 334 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 334 N C 1.499 176.859 175.510 -0.250 0.000 1.110 334 N CA 1.106 53.881 53.050 -0.458 0.000 0.912 334 N CB -0.547 37.392 38.487 -0.913 0.000 0.968 334 N HN 0.694 nan 8.380 nan 0.000 0.448 335 C N 0.415 119.714 119.300 -0.003 0.000 2.495 335 C HA 0.147 4.607 4.460 -0.000 0.000 0.275 335 C C 2.000 177.069 174.990 0.131 0.000 1.392 335 C CA 0.231 59.374 59.018 0.209 0.000 1.766 335 C CB -0.458 27.371 27.740 0.148 0.000 1.933 335 C HN 0.353 nan 8.230 nan 0.000 0.519 336 Q N 0.390 120.252 119.800 0.102 0.000 2.408 336 Q HA 0.214 4.554 4.340 -0.000 0.000 0.205 336 Q C 2.305 178.381 176.000 0.126 0.000 0.919 336 Q CA 0.932 56.819 55.803 0.141 0.000 0.932 336 Q CB 0.031 28.906 28.738 0.228 0.000 1.058 336 Q HN 0.771 nan 8.270 nan 0.000 0.517 337 A N 1.089 123.917 122.820 0.014 0.000 1.970 337 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 337 A C 2.109 179.716 177.584 0.039 0.000 1.170 337 A CA 1.106 53.109 52.037 -0.056 0.000 0.645 337 A CB -0.274 18.601 19.000 -0.209 0.000 0.816 337 A HN 0.307 nan 8.150 nan 0.000 0.447 338 A N -1.037 121.841 122.820 0.097 0.000 2.252 338 A HA 0.133 4.453 4.320 -0.000 0.000 0.207 338 A C 1.654 179.292 177.584 0.090 0.000 1.194 338 A CA 1.040 53.153 52.037 0.126 0.000 0.809 338 A CB -0.184 18.917 19.000 0.169 0.000 0.814 338 A HN 0.473 nan 8.150 nan 0.000 0.482 339 K N -2.797 117.652 120.400 0.081 0.000 2.538 339 K HA 0.252 4.572 4.320 -0.000 0.000 0.215 339 K C 1.129 177.767 176.600 0.063 0.000 1.345 339 K CA 0.502 56.828 56.287 0.065 0.000 0.985 339 K CB 0.750 33.288 32.500 0.063 0.000 1.116 339 K HN 0.540 nan 8.250 nan 0.000 0.582 340 G N 2.231 111.077 108.800 0.078 0.000 2.212 340 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.266 340 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.266 340 G C 0.654 175.610 174.900 0.093 0.000 0.978 340 G CA 0.675 45.822 45.100 0.079 0.000 0.632 340 G HN 0.395 nan 8.290 nan 0.000 0.537 341 Q N -0.813 119.042 119.800 0.092 0.000 2.466 341 Q HA 0.283 4.623 4.340 -0.000 0.000 0.210 341 Q C 1.039 177.093 176.000 0.090 0.000 0.961 341 Q CA -0.016 55.829 55.803 0.070 0.000 0.953 341 Q CB 0.152 28.920 28.738 0.050 0.000 1.011 341 Q HN 0.690 nan 8.270 nan 0.000 0.516 342 Y N 0.000 120.303 120.300 0.004 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 342 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758