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 1ud9_1_D DATA FIRST_RESID 1 DATA SEQUENCE AHIVYDDVRD LKAIIQALLK LVDEALFDIK PEGIQLVAID KAHISLIKIE DATA SEQUENCE LPKEMFKEYD VPEEFKFGFN TQYMSKLLKA AKRKEEIIID ADSPEVVKLT DATA SEQUENCE LSGALNRVFN VNNIEVLPPX XXXVNLEFDI KATINASGLK NAIGEIAEVA DATA SEQUENCE DTLLISGNEE KVVVKGEGEN KVEVEFSKDT GSLADIEFNK ESSSAYDVEY DATA SEQUENCE LNDIISLTKL SDYVKVAFAD QKPMQLEFNM EGGGKVTYLL APKLS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 H N 0.715 119.691 119.070 -0.156 0.000 2.934 2 H HA 0.765 5.320 4.556 -0.003 0.000 0.340 2 H C -1.615 173.604 175.328 -0.181 0.000 1.008 2 H CA -0.351 55.618 56.048 -0.131 0.000 1.317 2 H CB 0.855 30.563 29.762 -0.090 0.000 1.670 2 H HN 0.626 nan 8.280 nan 0.000 0.516 3 I N 5.635 125.901 120.570 -0.507 0.000 2.533 3 I HA 0.411 4.579 4.170 -0.003 0.000 0.290 3 I C -0.906 175.023 176.117 -0.313 0.000 1.056 3 I CA -1.079 59.961 61.300 -0.432 0.000 1.057 3 I CB 2.236 39.955 38.000 -0.469 0.000 1.240 3 I HN 0.316 nan 8.210 nan 0.000 0.423 4 V N 6.011 125.867 119.914 -0.096 0.000 2.531 4 V HA 0.389 4.507 4.120 -0.003 0.000 0.301 4 V C -1.261 175.027 176.094 0.322 0.000 1.034 4 V CA -0.757 61.567 62.300 0.040 0.000 0.865 4 V CB 1.944 33.760 31.823 -0.012 0.000 0.995 4 V HN 0.501 nan 8.190 nan 0.000 0.424 5 Y N 3.782 124.189 120.300 0.179 0.000 2.429 5 Y HA 0.447 4.996 4.550 -0.003 0.000 0.342 5 Y C 1.061 176.986 175.900 0.041 0.000 1.004 5 Y CA -1.235 56.959 58.100 0.157 0.000 1.075 5 Y CB 1.987 40.541 38.460 0.157 0.000 1.214 5 Y HN 0.801 nan 8.280 nan 0.000 0.455 6 D N 0.870 120.827 120.400 -0.739 0.000 2.347 6 D HA -0.047 4.591 4.640 -0.003 0.000 0.213 6 D C -0.426 175.650 176.300 -0.373 0.000 0.985 6 D CA 0.775 54.506 54.000 -0.449 0.000 0.879 6 D CB 0.197 40.765 40.800 -0.387 0.000 0.919 6 D HN 0.411 nan 8.370 nan 0.000 0.526 7 D N 0.264 120.362 120.400 -0.502 0.000 2.330 7 D HA 0.032 4.671 4.640 -0.003 0.000 0.249 7 D C 0.814 177.201 176.300 0.146 0.000 1.306 7 D CA -0.620 53.301 54.000 -0.132 0.000 0.956 7 D CB 1.463 42.184 40.800 -0.131 0.000 1.261 7 D HN -0.180 nan 8.370 nan 0.000 0.544 8 V N 4.766 124.754 119.914 0.123 0.000 2.546 8 V HA -0.244 3.874 4.120 -0.003 0.000 0.254 8 V C 2.099 178.256 176.094 0.105 0.000 1.076 8 V CA 1.934 64.320 62.300 0.142 0.000 1.087 8 V CB -0.197 31.680 31.823 0.090 0.000 0.674 8 V HN 0.465 nan 8.190 nan 0.000 0.470 9 R N -0.316 120.230 120.500 0.076 0.000 2.120 9 R HA -0.143 4.195 4.340 -0.003 0.000 0.234 9 R C 1.971 178.298 176.300 0.044 0.000 1.123 9 R CA 1.729 57.855 56.100 0.043 0.000 0.975 9 R CB -0.416 29.897 30.300 0.022 0.000 0.866 9 R HN 0.567 nan 8.270 nan 0.000 0.446 10 D N 0.741 121.199 120.400 0.096 0.000 2.117 10 D HA -0.138 4.500 4.640 -0.003 0.000 0.198 10 D C 1.845 178.146 176.300 0.002 0.000 0.982 10 D CA 0.811 54.845 54.000 0.056 0.000 0.828 10 D CB -0.166 40.711 40.800 0.128 0.000 0.967 10 D HN 0.063 nan 8.370 nan 0.000 0.464 11 L N 1.443 122.673 121.223 0.012 0.000 2.083 11 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 11 L C 2.088 178.966 176.870 0.012 0.000 1.083 11 L CA 1.752 56.588 54.840 -0.007 0.000 0.752 11 L CB -0.435 41.621 42.059 -0.005 0.000 0.899 11 L HN -0.136 nan 8.230 nan 0.000 0.433 12 K N -0.642 119.765 120.400 0.013 0.000 2.057 12 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 12 K C 1.988 178.577 176.600 -0.018 0.000 1.049 12 K CA 1.410 57.697 56.287 -0.000 0.000 0.931 12 K CB -0.265 32.237 32.500 0.003 0.000 0.714 12 K HN 0.430 nan 8.250 nan 0.000 0.440 13 A N 1.180 123.981 122.820 -0.032 0.000 1.933 13 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 13 A C 2.079 179.614 177.584 -0.081 0.000 1.175 13 A CA 1.374 53.369 52.037 -0.069 0.000 0.628 13 A CB -0.508 18.436 19.000 -0.092 0.000 0.814 13 A HN 0.361 nan 8.150 nan 0.000 0.444 14 I N -0.162 120.378 120.570 -0.051 0.000 2.202 14 I HA -0.214 3.954 4.170 -0.003 0.000 0.242 14 I C 2.050 178.168 176.117 0.002 0.000 1.091 14 I CA 0.893 62.176 61.300 -0.027 0.000 1.368 14 I CB -0.200 37.818 38.000 0.031 0.000 1.058 14 I HN 0.226 nan 8.210 nan 0.000 0.410 15 I N 0.422 121.007 120.570 0.026 0.000 2.394 15 I HA -0.236 3.933 4.170 -0.003 0.000 0.251 15 I C 2.482 178.606 176.117 0.012 0.000 1.136 15 I CA 1.441 62.770 61.300 0.048 0.000 1.425 15 I CB -1.326 36.705 38.000 0.052 0.000 1.079 15 I HN 0.358 nan 8.210 nan 0.000 0.425 16 Q N 0.498 120.288 119.800 -0.018 0.000 2.135 16 Q HA -0.161 4.178 4.340 -0.003 0.000 0.204 16 Q C 2.373 178.342 176.000 -0.052 0.000 0.981 16 Q CA 1.955 57.737 55.803 -0.036 0.000 0.856 16 Q CB -0.163 28.545 28.738 -0.050 0.000 0.902 16 Q HN 0.560 nan 8.270 nan 0.000 0.425 17 A N 0.471 123.251 122.820 -0.067 0.000 1.898 17 A HA -0.067 4.251 4.320 -0.003 0.000 0.214 17 A C 2.018 179.574 177.584 -0.046 0.000 1.183 17 A CA 0.619 52.605 52.037 -0.085 0.000 0.622 17 A CB -0.506 18.415 19.000 -0.132 0.000 0.824 17 A HN 0.262 nan 8.150 nan 0.000 0.444 18 L N -0.089 121.120 121.223 -0.023 0.000 2.042 18 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 18 L C 2.524 179.375 176.870 -0.031 0.000 1.076 18 L CA 1.574 56.404 54.840 -0.018 0.000 0.749 18 L CB -0.691 41.363 42.059 -0.008 0.000 0.893 18 L HN 0.644 nan 8.230 nan 0.000 0.432 19 L N -2.559 118.650 121.223 -0.022 0.000 2.353 19 L HA -0.110 4.228 4.340 -0.003 0.000 0.220 19 L C 2.126 178.971 176.870 -0.042 0.000 1.133 19 L CA 1.573 56.395 54.840 -0.030 0.000 0.798 19 L CB -0.754 41.298 42.059 -0.012 0.000 0.922 19 L HN -0.028 nan 8.230 nan 0.000 0.445 20 K N -0.056 120.316 120.400 -0.047 0.000 2.365 20 K HA 0.167 4.485 4.320 -0.003 0.000 0.197 20 K C 1.777 178.342 176.600 -0.059 0.000 1.042 20 K CA 0.799 57.047 56.287 -0.064 0.000 0.987 20 K CB -0.008 32.444 32.500 -0.080 0.000 0.779 20 K HN 0.367 nan 8.250 nan 0.000 0.484 21 L N -0.457 120.750 121.223 -0.027 0.000 2.362 21 L HA 0.040 4.378 4.340 -0.003 0.000 0.204 21 L C 0.623 177.483 176.870 -0.016 0.000 1.060 21 L CA 0.371 55.213 54.840 0.003 0.000 0.827 21 L CB 0.317 42.406 42.059 0.050 0.000 1.027 21 L HN -0.144 nan 8.230 nan 0.000 0.474 22 V N -5.799 114.087 119.914 -0.047 0.000 2.971 22 V HA 0.485 4.603 4.120 -0.003 0.000 0.309 22 V C -0.218 175.817 176.094 -0.099 0.000 1.130 22 V CA -0.829 61.428 62.300 -0.072 0.000 0.964 22 V CB 1.837 33.597 31.823 -0.104 0.000 1.029 22 V HN -0.095 nan 8.190 nan 0.000 0.427 23 D N 1.018 121.360 120.400 -0.097 0.000 2.234 23 D HA 0.135 4.774 4.640 -0.003 0.000 0.205 23 D C 0.446 176.649 176.300 -0.162 0.000 0.962 23 D CA 1.210 55.151 54.000 -0.099 0.000 0.855 23 D CB 0.555 41.311 40.800 -0.073 0.000 0.951 23 D HN 0.848 nan 8.370 nan 0.000 0.500 24 E N -0.674 119.390 120.200 -0.227 0.000 2.367 24 E HA 0.724 5.072 4.350 -0.003 0.000 0.273 24 E C -1.046 175.258 176.600 -0.494 0.000 0.903 24 E CA -0.864 55.318 56.400 -0.363 0.000 0.764 24 E CB 2.949 32.499 29.700 -0.251 0.000 1.252 24 E HN -0.015 nan 8.360 nan 0.000 0.446 25 A N 1.551 123.854 122.820 -0.861 0.000 2.588 25 A HA 0.807 5.125 4.320 -0.003 0.000 0.290 25 A C -1.981 175.100 177.584 -0.838 0.000 1.136 25 A CA -0.651 50.897 52.037 -0.815 0.000 0.681 25 A CB 1.404 19.897 19.000 -0.846 0.000 1.282 25 A HN 0.462 nan 8.150 nan 0.000 0.421 26 L N 0.106 121.051 121.223 -0.463 0.000 2.439 26 L HA 0.726 5.064 4.340 -0.003 0.000 0.270 26 L C -1.830 174.996 176.870 -0.074 0.000 0.972 26 L CA -0.321 54.399 54.840 -0.200 0.000 0.836 26 L CB 1.247 43.248 42.059 -0.096 0.000 1.255 26 L HN 0.648 nan 8.230 nan 0.000 0.404 27 F N 3.144 123.184 119.950 0.151 0.000 2.420 27 F HA 0.259 4.784 4.527 -0.003 0.000 0.352 27 F C 0.360 176.179 175.800 0.031 0.000 1.108 27 F CA -0.337 57.730 58.000 0.110 0.000 1.162 27 F CB 1.034 40.113 39.000 0.133 0.000 1.118 27 F HN 0.457 nan 8.300 nan 0.000 0.510 28 D N 5.629 126.149 120.400 0.201 0.000 2.428 28 D HA 0.267 4.906 4.640 -0.003 0.000 0.221 28 D C -0.435 175.866 176.300 0.001 0.000 1.123 28 D CA -0.172 53.868 54.000 0.067 0.000 0.869 28 D CB 0.447 41.287 40.800 0.066 0.000 1.032 28 D HN 0.329 nan 8.370 nan 0.000 0.506 29 I N 4.556 125.014 120.570 -0.188 0.000 2.287 29 I HA 0.206 4.374 4.170 -0.003 0.000 0.290 29 I C 0.700 176.723 176.117 -0.156 0.000 1.069 29 I CA -0.433 60.693 61.300 -0.291 0.000 1.237 29 I CB 0.478 37.980 38.000 -0.830 0.000 1.418 29 I HN 0.031 nan 8.210 nan 0.000 0.481 30 K N 6.517 126.925 120.400 0.014 0.000 2.306 30 K HA 0.457 4.775 4.320 -0.003 0.000 0.236 30 K C -1.951 174.750 176.600 0.169 0.000 1.013 30 K CA -1.693 54.638 56.287 0.072 0.000 0.857 30 K CB 1.299 33.836 32.500 0.062 0.000 1.214 30 K HN 0.007 nan 8.250 nan 0.000 0.449 31 P HA -0.240 nan 4.420 nan 0.000 0.217 31 P C 0.740 178.164 177.300 0.207 0.000 1.148 31 P CA 1.384 64.604 63.100 0.199 0.000 0.828 31 P CB 0.222 31.992 31.700 0.117 0.000 0.783 32 E N -0.767 119.490 120.200 0.096 0.000 2.435 32 E HA 0.170 4.518 4.350 -0.003 0.000 0.195 32 E C 1.006 177.540 176.600 -0.110 0.000 1.029 32 E CA 0.882 57.286 56.400 0.005 0.000 0.865 32 E CB -0.087 29.622 29.700 0.014 0.000 0.833 32 E HN 0.164 nan 8.360 nan 0.000 0.510 33 G N 0.483 109.231 108.800 -0.087 0.000 2.359 33 G HA2 0.272 4.231 3.960 -0.003 0.000 0.293 33 G HA3 0.272 4.231 3.960 -0.003 0.000 0.293 33 G C -1.607 173.313 174.900 0.034 0.000 1.300 33 G CA -0.794 44.199 45.100 -0.178 0.000 0.888 33 G HN 0.059 nan 8.290 nan 0.000 0.541 34 I N 0.676 121.286 120.570 0.067 0.000 2.441 34 I HA 0.510 4.678 4.170 -0.003 0.000 0.295 34 I C 0.072 176.263 176.117 0.122 0.000 0.994 34 I CA -0.572 60.781 61.300 0.088 0.000 1.144 34 I CB 2.002 40.031 38.000 0.049 0.000 1.314 34 I HN 0.449 nan 8.210 nan 0.000 0.445 35 Q N 5.545 125.432 119.800 0.145 0.000 2.413 35 Q HA 0.771 5.110 4.340 -0.003 0.000 0.276 35 Q C -1.490 174.625 176.000 0.191 0.000 1.099 35 Q CA -0.857 55.033 55.803 0.144 0.000 0.814 35 Q CB 3.680 32.471 28.738 0.088 0.000 1.379 35 Q HN 0.510 nan 8.270 nan 0.000 0.436 36 L N 0.864 122.177 121.223 0.150 0.000 2.505 36 L HA 0.731 5.069 4.340 -0.003 0.000 0.259 36 L C -1.903 174.986 176.870 0.031 0.000 0.952 36 L CA -0.762 54.126 54.840 0.081 0.000 0.840 36 L CB 2.235 44.321 42.059 0.044 0.000 1.358 36 L HN 0.476 nan 8.230 nan 0.000 0.409 37 V N 2.930 122.836 119.914 -0.012 0.000 2.841 37 V HA 0.968 5.086 4.120 -0.003 0.000 0.310 37 V C -0.570 175.494 176.094 -0.050 0.000 1.090 37 V CA -0.148 62.142 62.300 -0.016 0.000 0.930 37 V CB 1.714 33.528 31.823 -0.014 0.000 1.014 37 V HN 0.921 nan 8.190 nan 0.000 0.425 38 A N 4.514 127.311 122.820 -0.038 0.000 2.488 38 A HA 0.915 5.233 4.320 -0.003 0.000 0.298 38 A C -1.433 176.141 177.584 -0.018 0.000 1.044 38 A CA -0.423 51.582 52.037 -0.053 0.000 0.693 38 A CB 1.617 20.571 19.000 -0.076 0.000 1.272 38 A HN 0.908 nan 8.150 nan 0.000 0.402 39 I N 2.029 122.591 120.570 -0.014 0.000 2.545 39 I HA 0.429 4.597 4.170 -0.003 0.000 0.292 39 I C -0.816 175.348 176.117 0.079 0.000 1.040 39 I CA -0.720 60.591 61.300 0.019 0.000 1.068 39 I CB 1.887 39.854 38.000 -0.056 0.000 1.251 39 I HN 0.914 nan 8.210 nan 0.000 0.424 40 D N 6.169 126.641 120.400 0.119 0.000 2.361 40 D HA 0.056 4.694 4.640 -0.003 0.000 0.239 40 D C 0.617 177.013 176.300 0.160 0.000 1.200 40 D CA -0.150 53.923 54.000 0.122 0.000 0.915 40 D CB 0.799 41.682 40.800 0.140 0.000 1.170 40 D HN 0.464 nan 8.370 nan 0.000 0.444 41 K N 0.204 120.648 120.400 0.074 0.000 2.103 41 K HA -0.143 4.176 4.320 -0.003 0.000 0.207 41 K C 1.817 178.358 176.600 -0.098 0.000 1.048 41 K CA 1.649 57.937 56.287 0.003 0.000 0.930 41 K CB -0.287 32.200 32.500 -0.022 0.000 0.716 41 K HN 0.549 nan 8.250 nan 0.000 0.444 42 A N 0.235 123.050 122.820 -0.009 0.000 2.206 42 A HA -0.066 4.252 4.320 -0.003 0.000 0.211 42 A C -0.304 177.295 177.584 0.025 0.000 1.158 42 A CA 0.460 52.479 52.037 -0.030 0.000 0.761 42 A CB -0.665 18.370 19.000 0.059 0.000 0.801 42 A HN 0.537 nan 8.150 nan 0.000 0.473 43 H N -1.918 117.171 119.070 0.032 0.000 2.770 43 H HA -0.137 4.417 4.556 -0.003 0.000 0.309 43 H C 0.515 175.847 175.328 0.007 0.000 1.206 43 H CA 0.181 56.238 56.048 0.014 0.000 1.147 43 H CB -0.995 28.768 29.762 0.003 0.000 1.422 43 H HN 0.431 nan 8.280 nan 0.000 0.420 44 I N -0.440 120.213 120.570 0.138 0.000 3.339 44 I HA 0.032 4.201 4.170 -0.003 0.000 0.285 44 I C 1.320 177.442 176.117 0.008 0.000 1.201 44 I CA 1.143 62.470 61.300 0.044 0.000 1.434 44 I CB 0.305 38.311 38.000 0.010 0.000 1.152 44 I HN 0.289 nan 8.210 nan 0.000 0.443 45 S N 1.340 117.088 115.700 0.080 0.000 2.588 45 S HA 0.781 5.249 4.470 -0.003 0.000 0.275 45 S C -0.904 173.698 174.600 0.003 0.000 1.130 45 S CA -0.658 57.539 58.200 -0.006 0.000 0.855 45 S CB 2.927 66.253 63.200 0.210 0.000 1.116 45 S HN 0.146 nan 8.310 nan 0.000 0.472 46 L N 1.218 122.377 121.223 -0.106 0.000 2.518 46 L HA 0.734 5.072 4.340 -0.003 0.000 0.257 46 L C -2.244 174.656 176.870 0.051 0.000 0.980 46 L CA -1.082 53.748 54.840 -0.015 0.000 0.837 46 L CB 1.669 43.692 42.059 -0.060 0.000 1.410 46 L HN 0.910 nan 8.230 nan 0.000 0.410 47 I N 3.187 123.817 120.570 0.101 0.000 2.545 47 I HA 0.468 4.636 4.170 -0.003 0.000 0.292 47 I C -0.972 175.194 176.117 0.081 0.000 1.040 47 I CA -0.550 60.840 61.300 0.151 0.000 1.068 47 I CB 2.238 40.333 38.000 0.159 0.000 1.251 47 I HN 0.552 nan 8.210 nan 0.000 0.424 48 K N 7.033 127.489 120.400 0.092 0.000 2.378 48 K HA 0.737 5.055 4.320 -0.003 0.000 0.252 48 K C -1.772 174.883 176.600 0.091 0.000 0.931 48 K CA -0.483 55.845 56.287 0.069 0.000 0.794 48 K CB 1.903 34.433 32.500 0.050 0.000 1.181 48 K HN 0.551 nan 8.250 nan 0.000 0.425 49 I N 2.996 123.621 120.570 0.092 0.000 2.498 49 I HA 0.289 4.457 4.170 -0.003 0.000 0.290 49 I C -0.970 175.209 176.117 0.104 0.000 1.032 49 I CA -0.651 60.715 61.300 0.110 0.000 1.073 49 I CB 2.244 40.335 38.000 0.151 0.000 1.251 49 I HN 0.631 nan 8.210 nan 0.000 0.426 50 E N 7.218 127.467 120.200 0.082 0.000 2.244 50 E HA 0.520 4.868 4.350 -0.003 0.000 0.260 50 E C -1.294 175.336 176.600 0.050 0.000 0.884 50 E CA -0.502 55.938 56.400 0.067 0.000 0.777 50 E CB 2.285 32.015 29.700 0.050 0.000 1.197 50 E HN 0.430 nan 8.360 nan 0.000 0.416 51 L N 4.677 125.938 121.223 0.063 0.000 2.417 51 L HA 0.406 4.744 4.340 -0.003 0.000 0.259 51 L C -2.487 174.444 176.870 0.102 0.000 1.023 51 L CA -2.103 52.764 54.840 0.044 0.000 0.901 51 L CB 0.903 43.007 42.059 0.076 0.000 1.227 51 L HN 0.206 nan 8.230 nan 0.000 0.454 52 P HA 0.016 nan 4.420 nan 0.000 0.269 52 P C 0.522 177.816 177.300 -0.009 0.000 1.215 52 P CA -0.309 62.783 63.100 -0.014 0.000 0.780 52 P CB 0.673 32.362 31.700 -0.018 0.000 0.898 53 K N 1.406 121.665 120.400 -0.235 0.000 2.211 53 K HA -0.227 4.091 4.320 -0.003 0.000 0.204 53 K C 0.998 177.610 176.600 0.020 0.000 1.047 53 K CA 1.740 57.761 56.287 -0.443 0.000 0.935 53 K CB -0.460 31.673 32.500 -0.610 0.000 0.728 53 K HN 0.194 nan 8.250 nan 0.000 0.452 54 E N 1.350 121.554 120.200 0.007 0.000 2.265 54 E HA -0.151 4.198 4.350 -0.003 0.000 0.196 54 E C 1.876 178.500 176.600 0.040 0.000 0.996 54 E CA 1.625 58.047 56.400 0.036 0.000 0.832 54 E CB -0.335 29.371 29.700 0.011 0.000 0.756 54 E HN 0.697 nan 8.360 nan 0.000 0.491 55 M N -1.442 118.154 119.600 -0.008 0.000 2.618 55 M HA 0.185 4.663 4.480 -0.003 0.000 0.240 55 M C -0.429 175.776 176.300 -0.157 0.000 1.123 55 M CA 0.496 55.726 55.300 -0.115 0.000 1.060 55 M CB 0.112 32.588 32.600 -0.206 0.000 1.535 55 M HN -0.214 nan 8.290 nan 0.000 0.507 56 F N 1.235 121.257 119.950 0.120 0.000 2.422 56 F HA 0.407 4.932 4.527 -0.003 0.000 0.333 56 F C 1.288 177.147 175.800 0.098 0.000 1.095 56 F CA -0.937 57.174 58.000 0.185 0.000 1.038 56 F CB 1.119 40.273 39.000 0.256 0.000 1.156 56 F HN -0.145 nan 8.300 nan 0.000 0.483 57 K N 1.139 121.678 120.400 0.232 0.000 2.032 57 K HA -0.073 4.246 4.320 -0.003 0.000 0.209 57 K C -0.313 176.386 176.600 0.166 0.000 1.048 57 K CA 1.784 58.150 56.287 0.130 0.000 0.927 57 K CB 0.025 32.563 32.500 0.063 0.000 0.712 57 K HN 0.712 nan 8.250 nan 0.000 0.441 58 E N -1.627 118.695 120.200 0.202 0.000 2.314 58 E HA 0.226 4.574 4.350 -0.003 0.000 0.272 58 E C -1.713 174.998 176.600 0.186 0.000 0.884 58 E CA -0.824 55.677 56.400 0.169 0.000 0.753 58 E CB 1.834 31.610 29.700 0.127 0.000 1.213 58 E HN 0.061 nan 8.360 nan 0.000 0.432 59 Y N 2.188 122.497 120.300 0.015 0.000 2.422 59 Y HA 0.178 4.726 4.550 -0.003 0.000 0.344 59 Y C -1.507 174.374 175.900 -0.031 0.000 1.097 59 Y CA -0.772 57.275 58.100 -0.087 0.000 1.307 59 Y CB 0.894 39.299 38.460 -0.092 0.000 1.102 59 Y HN 0.415 nan 8.280 nan 0.000 0.520 60 D N 4.636 124.908 120.400 -0.215 0.000 2.485 60 D HA 0.384 5.023 4.640 -0.003 0.000 0.229 60 D C -1.418 174.759 176.300 -0.204 0.000 1.101 60 D CA -0.012 53.925 54.000 -0.105 0.000 0.906 60 D CB 0.783 41.590 40.800 0.010 0.000 1.019 60 D HN 0.193 nan 8.370 nan 0.000 0.516 61 V N 6.711 126.510 119.914 -0.191 0.000 2.320 61 V HA 0.245 4.363 4.120 -0.003 0.000 0.268 61 V C -1.436 174.665 176.094 0.013 0.000 1.021 61 V CA -1.173 61.059 62.300 -0.114 0.000 0.813 61 V CB 1.403 33.107 31.823 -0.200 0.000 1.054 61 V HN 0.392 nan 8.190 nan 0.000 0.444 62 P HA -0.019 nan 4.420 nan 0.000 0.216 62 P C 0.255 177.585 177.300 0.050 0.000 1.153 62 P CA 1.034 64.150 63.100 0.027 0.000 0.848 62 P CB 0.542 32.245 31.700 0.005 0.000 0.787 63 E N -0.918 119.325 120.200 0.072 0.000 2.293 63 E HA 0.169 4.517 4.350 -0.003 0.000 0.270 63 E C -0.563 176.155 176.600 0.197 0.000 0.879 63 E CA -0.805 55.656 56.400 0.103 0.000 0.756 63 E CB 1.661 31.404 29.700 0.072 0.000 1.208 63 E HN 0.170 nan 8.360 nan 0.000 0.428 64 E N 3.034 123.331 120.200 0.162 0.000 2.415 64 E HA 0.270 4.618 4.350 -0.003 0.000 0.262 64 E C -0.529 176.253 176.600 0.304 0.000 1.038 64 E CA -0.153 56.354 56.400 0.179 0.000 0.921 64 E CB 0.411 30.171 29.700 0.099 0.000 0.950 64 E HN 0.386 nan 8.360 nan 0.000 0.438 65 F N -1.528 118.452 119.950 0.050 0.000 2.686 65 F HA 0.600 5.125 4.527 -0.003 0.000 0.311 65 F C -1.427 174.443 175.800 0.115 0.000 1.128 65 F CA -1.492 56.547 58.000 0.065 0.000 0.946 65 F CB 1.580 40.604 39.000 0.041 0.000 1.336 65 F HN 0.187 nan 8.300 nan 0.000 0.457 66 K N 1.838 122.370 120.400 0.221 0.000 2.323 66 K HA 0.458 4.776 4.320 -0.003 0.000 0.259 66 K C -1.947 174.866 176.600 0.354 0.000 0.947 66 K CA -0.709 55.675 56.287 0.161 0.000 0.819 66 K CB 2.300 34.888 32.500 0.147 0.000 1.109 66 K HN 0.582 nan 8.250 nan 0.000 0.429 67 F N 2.552 122.601 119.950 0.166 0.000 2.332 67 F HA 0.454 4.979 4.527 -0.003 0.000 0.368 67 F C -0.018 175.989 175.800 0.345 0.000 1.110 67 F CA -1.394 56.783 58.000 0.295 0.000 1.087 67 F CB 0.659 39.841 39.000 0.304 0.000 1.235 67 F HN 0.562 nan 8.300 nan 0.000 0.470 68 G N 6.201 115.189 108.800 0.313 0.000 2.377 68 G HA2 0.528 4.486 3.960 -0.003 0.000 0.299 68 G HA3 0.528 4.486 3.960 -0.003 0.000 0.299 68 G C -1.523 173.382 174.900 0.009 0.000 1.150 68 G CA -0.463 44.663 45.100 0.043 0.000 0.847 68 G HN 0.705 nan 8.290 nan 0.000 0.501 69 F N 0.034 119.797 119.950 -0.312 0.000 2.686 69 F HA 0.549 5.074 4.527 -0.003 0.000 0.311 69 F C -0.835 174.884 175.800 -0.136 0.000 1.128 69 F CA -1.724 56.131 58.000 -0.241 0.000 0.946 69 F CB 1.711 40.406 39.000 -0.508 0.000 1.336 69 F HN 0.398 nan 8.300 nan 0.000 0.457 70 N N 1.129 119.893 118.700 0.105 0.000 2.419 70 N HA 0.134 4.872 4.740 -0.003 0.000 0.264 70 N C 0.866 176.478 175.510 0.169 0.000 1.031 70 N CA 0.524 53.593 53.050 0.032 0.000 0.951 70 N CB 1.942 40.478 38.487 0.083 0.000 1.101 70 N HN 0.973 nan 8.380 nan 0.000 0.488 71 T N 1.643 116.197 114.554 0.000 0.000 2.746 71 T HA -0.173 4.176 4.350 -0.003 0.000 0.267 71 T C 1.475 176.246 174.700 0.118 0.000 1.039 71 T CA 1.218 63.388 62.100 0.116 0.000 1.142 71 T CB -0.118 68.742 68.868 -0.014 0.000 0.866 71 T HN 0.572 nan 8.240 nan 0.000 0.444 72 Q N -0.539 119.307 119.800 0.077 0.000 2.119 72 Q HA -0.047 4.292 4.340 -0.003 0.000 0.201 72 Q C 2.089 178.156 176.000 0.112 0.000 0.972 72 Q CA 1.392 57.236 55.803 0.068 0.000 0.847 72 Q CB -0.330 28.436 28.738 0.046 0.000 0.903 72 Q HN 0.689 nan 8.270 nan 0.000 0.433 73 Y N 0.924 121.231 120.300 0.012 0.000 2.145 73 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 73 Y C 2.202 178.091 175.900 -0.018 0.000 1.145 73 Y CA 1.759 59.859 58.100 -0.000 0.000 1.148 73 Y CB -0.211 38.262 38.460 0.021 0.000 0.981 73 Y HN 0.076 nan 8.280 nan 0.000 0.507 74 M N -0.642 118.942 119.600 -0.026 0.000 2.159 74 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 74 M C 2.539 178.741 176.300 -0.164 0.000 1.063 74 M CA 2.027 57.225 55.300 -0.170 0.000 1.110 74 M CB -0.728 31.861 32.600 -0.019 0.000 1.374 74 M HN 0.245 nan 8.290 nan 0.000 0.411 75 S N -0.322 115.342 115.700 -0.060 0.000 2.382 75 S HA -0.123 4.345 4.470 -0.003 0.000 0.228 75 S C 1.975 176.517 174.600 -0.097 0.000 1.027 75 S CA 1.128 59.295 58.200 -0.055 0.000 0.991 75 S CB -0.244 62.948 63.200 -0.013 0.000 0.823 75 S HN 0.445 nan 8.310 nan 0.000 0.469 76 K N 0.991 121.319 120.400 -0.120 0.000 2.211 76 K HA 0.100 4.418 4.320 -0.003 0.000 0.203 76 K C 1.965 178.427 176.600 -0.229 0.000 1.050 76 K CA 0.658 56.867 56.287 -0.129 0.000 0.945 76 K CB -0.480 31.973 32.500 -0.080 0.000 0.732 76 K HN 0.450 nan 8.250 nan 0.000 0.451 77 L N 0.388 121.359 121.223 -0.420 0.000 2.156 77 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 77 L C 1.992 178.659 176.870 -0.339 0.000 1.095 77 L CA 0.754 55.188 54.840 -0.676 0.000 0.770 77 L CB -0.262 41.135 42.059 -1.103 0.000 0.914 77 L HN 0.062 nan 8.230 nan 0.000 0.439 78 L N -0.572 120.538 121.223 -0.188 0.000 2.592 78 L HA -0.016 4.323 4.340 -0.003 0.000 0.227 78 L C 2.329 179.188 176.870 -0.017 0.000 1.127 78 L CA 0.119 54.930 54.840 -0.049 0.000 0.884 78 L CB -0.272 41.764 42.059 -0.039 0.000 1.065 78 L HN 0.193 nan 8.230 nan 0.000 0.457 79 K N 1.527 121.905 120.400 -0.037 0.000 2.103 79 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 79 K C 1.945 178.549 176.600 0.008 0.000 1.048 79 K CA 1.576 57.853 56.287 -0.015 0.000 0.930 79 K CB -0.001 32.486 32.500 -0.021 0.000 0.716 79 K HN 0.316 nan 8.250 nan 0.000 0.444 80 A N 0.336 123.173 122.820 0.028 0.000 2.206 80 A HA 0.242 4.560 4.320 -0.003 0.000 0.211 80 A C 0.717 178.323 177.584 0.037 0.000 1.158 80 A CA 0.564 52.623 52.037 0.037 0.000 0.761 80 A CB -0.221 18.813 19.000 0.057 0.000 0.801 80 A HN 0.364 nan 8.150 nan 0.000 0.473 81 A N 0.267 123.111 122.820 0.040 0.000 2.404 81 A HA 0.526 4.845 4.320 -0.003 0.000 0.273 81 A C 0.734 178.331 177.584 0.021 0.000 1.144 81 A CA -0.109 51.951 52.037 0.037 0.000 0.806 81 A CB 0.136 19.165 19.000 0.048 0.000 1.080 81 A HN 0.450 nan 8.150 nan 0.000 0.509 82 K N 1.679 122.089 120.400 0.016 0.000 2.538 82 K HA 0.138 4.456 4.320 -0.003 0.000 0.215 82 K C 0.229 176.831 176.600 0.004 0.000 1.345 82 K CA 0.076 56.367 56.287 0.007 0.000 0.985 82 K CB 0.873 33.376 32.500 0.005 0.000 1.116 82 K HN 0.680 nan 8.250 nan 0.000 0.582 83 R N 1.564 122.067 120.500 0.005 0.000 2.832 83 R HA 0.293 4.632 4.340 -0.003 0.000 0.271 83 R C -0.643 175.655 176.300 -0.002 0.000 0.996 83 R CA -0.896 55.204 56.100 -0.001 0.000 0.977 83 R CB 1.581 31.879 30.300 -0.002 0.000 1.168 83 R HN -0.127 nan 8.270 nan 0.000 0.482 84 K N 2.121 122.514 120.400 -0.011 0.000 2.402 84 K HA -0.019 4.299 4.320 -0.003 0.000 0.285 84 K C -0.734 175.853 176.600 -0.022 0.000 1.054 84 K CA 0.695 56.970 56.287 -0.021 0.000 1.001 84 K CB 0.462 32.941 32.500 -0.035 0.000 0.946 84 K HN 0.367 nan 8.250 nan 0.000 0.473 85 E N 3.295 123.484 120.200 -0.017 0.000 2.366 85 E HA 0.138 4.487 4.350 -0.003 0.000 0.278 85 E C -1.139 175.454 176.600 -0.012 0.000 0.923 85 E CA -0.715 55.677 56.400 -0.014 0.000 0.761 85 E CB 1.615 31.316 29.700 0.002 0.000 1.231 85 E HN 0.632 nan 8.360 nan 0.000 0.443 86 E N 1.278 121.468 120.200 -0.017 0.000 2.398 86 E HA 0.241 4.589 4.350 -0.003 0.000 0.263 86 E C -0.101 176.520 176.600 0.035 0.000 1.046 86 E CA 0.087 56.483 56.400 -0.005 0.000 0.908 86 E CB 1.145 30.843 29.700 -0.003 0.000 0.963 86 E HN 0.304 nan 8.360 nan 0.000 0.431 87 I N 3.053 123.668 120.570 0.075 0.000 2.465 87 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 87 I C -1.126 175.031 176.117 0.066 0.000 1.014 87 I CA -0.694 60.657 61.300 0.084 0.000 1.093 87 I CB 0.865 38.937 38.000 0.120 0.000 1.267 87 I HN 0.428 nan 8.210 nan 0.000 0.431 88 I N 7.902 128.486 120.570 0.023 0.000 2.412 88 I HA 0.422 4.590 4.170 -0.003 0.000 0.296 88 I C -0.671 175.420 176.117 -0.043 0.000 0.987 88 I CA -0.673 60.603 61.300 -0.040 0.000 1.180 88 I CB 1.846 39.838 38.000 -0.014 0.000 1.340 88 I HN 0.430 nan 8.210 nan 0.000 0.455 89 I N 5.179 125.685 120.570 -0.107 0.000 2.411 89 I HA 0.310 4.478 4.170 -0.003 0.000 0.284 89 I C -1.115 174.935 176.117 -0.111 0.000 1.012 89 I CA -0.462 60.779 61.300 -0.097 0.000 1.119 89 I CB 1.418 39.349 38.000 -0.114 0.000 1.261 89 I HN 0.446 nan 8.210 nan 0.000 0.448 90 D N 6.072 126.435 120.400 -0.062 0.000 2.362 90 D HA 0.687 5.325 4.640 -0.003 0.000 0.247 90 D C -0.647 175.596 176.300 -0.096 0.000 1.050 90 D CA -0.326 53.654 54.000 -0.033 0.000 0.839 90 D CB 2.625 43.439 40.800 0.023 0.000 1.283 90 D HN 0.557 nan 8.370 nan 0.000 0.477 91 A N 1.613 124.346 122.820 -0.144 0.000 2.679 91 A HA 0.307 4.625 4.320 -0.003 0.000 0.288 91 A C -0.267 177.145 177.584 -0.287 0.000 1.160 91 A CA -0.775 51.105 52.037 -0.261 0.000 0.763 91 A CB 0.373 19.107 19.000 -0.444 0.000 1.270 91 A HN 0.430 nan 8.150 nan 0.000 0.417 92 D N 1.023 121.308 120.400 -0.193 0.000 2.325 92 D HA 0.257 4.895 4.640 -0.003 0.000 0.234 92 D C 0.298 176.489 176.300 -0.182 0.000 1.122 92 D CA 0.712 54.611 54.000 -0.167 0.000 0.850 92 D CB -0.114 40.621 40.800 -0.108 0.000 0.921 92 D HN 0.740 nan 8.370 nan 0.000 0.513 93 S N -2.747 112.804 115.700 -0.248 0.000 2.608 93 S HA 0.317 4.785 4.470 -0.003 0.000 0.285 93 S C -2.692 171.738 174.600 -0.284 0.000 1.108 93 S CA -1.052 57.014 58.200 -0.224 0.000 0.858 93 S CB 1.243 64.368 63.200 -0.125 0.000 1.077 93 S HN -0.239 nan 8.310 nan 0.000 0.450 94 P HA -0.000 nan 4.420 nan 0.000 0.219 94 P C 0.997 178.285 177.300 -0.020 0.000 1.146 94 P CA 1.173 64.184 63.100 -0.148 0.000 0.808 94 P CB 0.024 31.723 31.700 -0.002 0.000 0.779 95 E N -1.184 119.002 120.200 -0.022 0.000 2.153 95 E HA -0.040 4.308 4.350 -0.003 0.000 0.194 95 E C 0.156 176.773 176.600 0.029 0.000 0.988 95 E CA 0.650 57.063 56.400 0.022 0.000 0.811 95 E CB 0.040 29.746 29.700 0.010 0.000 0.746 95 E HN 0.081 nan 8.360 nan 0.000 0.466 96 V N 1.053 120.952 119.914 -0.025 0.000 2.686 96 V HA 0.244 4.362 4.120 -0.003 0.000 0.306 96 V C -0.625 175.405 176.094 -0.107 0.000 1.065 96 V CA -0.885 61.399 62.300 -0.026 0.000 0.894 96 V CB 2.224 34.041 31.823 -0.010 0.000 1.004 96 V HN -0.205 nan 8.190 nan 0.000 0.424 97 V N 4.153 123.972 119.914 -0.158 0.000 2.459 97 V HA 0.486 4.604 4.120 -0.003 0.000 0.295 97 V C -0.031 175.986 176.094 -0.128 0.000 1.029 97 V CA -0.795 61.347 62.300 -0.263 0.000 0.874 97 V CB 1.833 33.237 31.823 -0.698 0.000 0.985 97 V HN 0.864 nan 8.190 nan 0.000 0.438 98 K N 5.423 125.773 120.400 -0.083 0.000 2.240 98 K HA 0.628 4.946 4.320 -0.003 0.000 0.271 98 K C -1.275 175.325 176.600 0.000 0.000 1.018 98 K CA -0.551 55.727 56.287 -0.014 0.000 0.874 98 K CB 0.902 33.394 32.500 -0.014 0.000 1.098 98 K HN 0.620 nan 8.250 nan 0.000 0.458 99 L N 3.820 125.082 121.223 0.065 0.000 2.282 99 L HA 0.358 4.696 4.340 -0.003 0.000 0.288 99 L C -0.382 176.521 176.870 0.054 0.000 1.033 99 L CA -0.745 54.145 54.840 0.084 0.000 0.807 99 L CB 1.898 44.065 42.059 0.179 0.000 1.209 99 L HN 0.648 nan 8.230 nan 0.000 0.423 100 T N 4.611 119.176 114.554 0.019 0.000 2.791 100 T HA 0.465 4.813 4.350 -0.003 0.000 0.288 100 T C -0.053 174.644 174.700 -0.005 0.000 0.999 100 T CA -0.392 61.693 62.100 -0.025 0.000 0.952 100 T CB 0.952 69.809 68.868 -0.018 0.000 0.938 100 T HN 0.316 nan 8.240 nan 0.000 0.444 101 L N 3.487 124.693 121.223 -0.029 0.000 2.270 101 L HA 0.341 4.679 4.340 -0.003 0.000 0.286 101 L C 0.736 177.596 176.870 -0.015 0.000 1.059 101 L CA -0.576 54.269 54.840 0.008 0.000 0.839 101 L CB 0.570 42.656 42.059 0.045 0.000 1.221 101 L HN 0.617 nan 8.230 nan 0.000 0.431 102 S N 1.910 117.609 115.700 -0.003 0.000 2.576 102 S HA 0.668 5.136 4.470 -0.003 0.000 0.272 102 S C 0.633 175.228 174.600 -0.008 0.000 1.352 102 S CA 0.296 58.491 58.200 -0.010 0.000 1.021 102 S CB 1.451 64.649 63.200 -0.003 0.000 0.887 102 S HN 0.950 nan 8.310 nan 0.000 0.542 103 G N 0.032 108.825 108.800 -0.012 0.000 2.302 103 G HA2 0.350 4.308 3.960 -0.003 0.000 0.276 103 G HA3 0.350 4.308 3.960 -0.003 0.000 0.276 103 G C 0.463 175.355 174.900 -0.013 0.000 1.316 103 G CA 0.001 45.096 45.100 -0.009 0.000 0.988 103 G HN 0.921 nan 8.290 nan 0.000 0.479 104 A N -0.777 122.037 122.820 -0.009 0.000 1.986 104 A HA 0.124 4.442 4.320 -0.003 0.000 0.220 104 A C 2.269 179.844 177.584 -0.015 0.000 1.171 104 A CA 2.479 54.510 52.037 -0.010 0.000 0.640 104 A CB -0.368 18.629 19.000 -0.005 0.000 0.811 104 A HN 0.967 nan 8.150 nan 0.000 0.451 105 L N -2.472 118.739 121.223 -0.020 0.000 2.672 105 L HA 0.142 4.480 4.340 -0.003 0.000 0.236 105 L C -0.194 176.644 176.870 -0.053 0.000 1.092 105 L CA -0.099 54.723 54.840 -0.031 0.000 0.887 105 L CB -0.025 42.018 42.059 -0.028 0.000 1.168 105 L HN 0.354 nan 8.230 nan 0.000 0.502 106 N N 2.399 121.066 118.700 -0.055 0.000 2.708 106 N HA -0.150 4.588 4.740 -0.003 0.000 0.255 106 N C -0.397 175.033 175.510 -0.133 0.000 1.046 106 N CA 0.616 53.622 53.050 -0.074 0.000 0.715 106 N CB -0.543 37.911 38.487 -0.056 0.000 0.895 106 N HN 0.356 nan 8.380 nan 0.000 0.545 107 R N 0.145 120.530 120.500 -0.193 0.000 2.490 107 R HA 0.392 4.731 4.340 -0.003 0.000 0.280 107 R C 0.243 176.239 176.300 -0.506 0.000 1.077 107 R CA -0.268 55.595 56.100 -0.396 0.000 1.065 107 R CB 1.109 31.111 30.300 -0.497 0.000 1.003 107 R HN -0.037 nan 8.270 nan 0.000 0.470 108 V N 4.582 124.153 119.914 -0.571 0.000 2.540 108 V HA 0.458 4.576 4.120 -0.003 0.000 0.302 108 V C -0.758 175.027 176.094 -0.515 0.000 1.035 108 V CA -0.612 61.446 62.300 -0.404 0.000 0.873 108 V CB 1.429 33.142 31.823 -0.183 0.000 0.992 108 V HN 0.553 nan 8.190 nan 0.000 0.428 109 F N 3.118 123.070 119.950 0.003 0.000 2.539 109 F HA 0.487 5.013 4.527 -0.002 0.000 0.328 109 F C 0.387 176.200 175.800 0.022 0.000 1.148 109 F CA -0.774 57.234 58.000 0.013 0.000 0.940 109 F CB 1.572 40.570 39.000 -0.004 0.000 1.194 109 F HN 0.364 nan 8.300 nan 0.000 0.438 110 N N 2.937 121.763 118.700 0.210 0.000 2.422 110 N HA 0.361 5.100 4.740 -0.003 0.000 0.264 110 N C -0.950 174.670 175.510 0.184 0.000 1.063 110 N CA -0.120 53.013 53.050 0.137 0.000 0.959 110 N CB 2.167 40.708 38.487 0.091 0.000 1.087 110 N HN 0.248 nan 8.380 nan 0.000 0.483 111 V N 3.150 123.164 119.914 0.167 0.000 2.378 111 V HA 0.243 4.361 4.120 -0.003 0.000 0.288 111 V C 0.333 176.562 176.094 0.224 0.000 1.016 111 V CA -1.027 61.427 62.300 0.256 0.000 0.840 111 V CB 1.395 33.419 31.823 0.336 0.000 0.994 111 V HN 0.532 nan 8.190 nan 0.000 0.431 112 N N 3.732 122.566 118.700 0.224 0.000 2.497 112 N HA 0.108 4.846 4.740 -0.003 0.000 0.271 112 N C -0.086 175.583 175.510 0.265 0.000 1.142 112 N CA -0.283 52.876 53.050 0.182 0.000 0.965 112 N CB 0.739 39.299 38.487 0.122 0.000 1.077 112 N HN 0.593 nan 8.380 nan 0.000 0.462 113 N N 2.323 121.179 118.700 0.260 0.000 2.407 113 N HA 0.043 4.781 4.740 -0.003 0.000 0.250 113 N C -0.459 175.191 175.510 0.235 0.000 1.236 113 N CA 0.317 53.577 53.050 0.350 0.000 0.879 113 N CB 0.425 39.084 38.487 0.286 0.000 1.088 113 N HN 0.470 nan 8.380 nan 0.000 0.450 114 I N -1.429 119.274 120.570 0.222 0.000 2.689 114 I HA 0.455 4.623 4.170 -0.003 0.000 0.299 114 I C 0.047 176.218 176.117 0.090 0.000 1.059 114 I CA -0.981 60.389 61.300 0.117 0.000 1.055 114 I CB 1.983 40.026 38.000 0.070 0.000 1.243 114 I HN 0.201 nan 8.210 nan 0.000 0.425 115 E N 3.596 123.830 120.200 0.056 0.000 2.265 115 E HA 0.301 4.649 4.350 -0.003 0.000 0.272 115 E C -1.249 175.352 176.600 0.002 0.000 1.067 115 E CA -0.039 56.385 56.400 0.040 0.000 0.900 115 E CB 1.529 31.247 29.700 0.031 0.000 1.017 115 E HN 0.466 nan 8.360 nan 0.000 0.431 116 V N 6.020 125.929 119.914 -0.008 0.000 2.483 116 V HA 0.256 4.375 4.120 -0.003 0.000 0.297 116 V C 0.164 176.235 176.094 -0.038 0.000 1.027 116 V CA -0.705 61.562 62.300 -0.055 0.000 0.855 116 V CB 1.794 33.538 31.823 -0.131 0.000 0.995 116 V HN 0.594 nan 8.190 nan 0.000 0.424 117 L N 6.986 128.186 121.223 -0.037 0.000 2.331 117 L HA 0.409 4.748 4.340 -0.003 0.000 0.278 117 L C -1.928 174.919 176.870 -0.038 0.000 1.106 117 L CA -1.348 53.478 54.840 -0.024 0.000 0.824 117 L CB 1.830 43.879 42.059 -0.016 0.000 1.142 117 L HN 0.497 nan 8.230 nan 0.000 0.443 118 P HA 0.326 nan 4.420 nan 0.000 0.278 118 P C -2.291 174.990 177.300 -0.031 0.000 1.238 118 P CA -0.993 62.085 63.100 -0.035 0.000 0.794 118 P CB -0.150 31.540 31.700 -0.017 0.000 0.955 125 N N 4.233 122.931 118.700 -0.003 0.000 2.483 125 N HA 0.235 4.973 4.740 -0.003 0.000 0.264 125 N C 0.028 175.547 175.510 0.015 0.000 1.197 125 N CA 0.156 53.206 53.050 0.000 0.000 0.927 125 N CB 1.228 39.711 38.487 -0.006 0.000 1.065 125 N HN 0.758 nan 8.380 nan 0.000 0.461 126 L N 2.245 123.484 121.223 0.026 0.000 2.965 126 L HA 0.225 4.563 4.340 -0.003 0.000 0.254 126 L C 0.966 177.906 176.870 0.117 0.000 1.220 126 L CA -0.240 54.642 54.840 0.069 0.000 1.023 126 L CB -0.111 41.989 42.059 0.069 0.000 1.355 126 L HN 0.597 nan 8.230 nan 0.000 0.545 127 E N 2.103 122.315 120.200 0.019 0.000 2.413 127 E HA 0.145 4.493 4.350 -0.003 0.000 0.263 127 E C -0.985 175.584 176.600 -0.051 0.000 1.015 127 E CA -0.152 56.184 56.400 -0.107 0.000 0.916 127 E CB 0.632 30.250 29.700 -0.135 0.000 0.947 127 E HN 0.167 nan 8.360 nan 0.000 0.440 128 F N 1.481 121.375 119.950 -0.093 0.000 2.629 128 F HA 0.423 4.949 4.527 -0.003 0.000 0.316 128 F C 0.006 175.689 175.800 -0.194 0.000 1.081 128 F CA -1.112 56.810 58.000 -0.130 0.000 0.954 128 F CB 0.967 39.880 39.000 -0.144 0.000 1.337 128 F HN 0.235 nan 8.300 nan 0.000 0.474 129 D N 0.592 120.961 120.400 -0.051 0.000 2.277 129 D HA 0.231 4.869 4.640 -0.003 0.000 0.209 129 D C 0.239 176.430 176.300 -0.182 0.000 0.970 129 D CA 1.416 55.294 54.000 -0.204 0.000 0.874 129 D CB 0.633 41.310 40.800 -0.205 0.000 0.982 129 D HN 0.211 nan 8.370 nan 0.000 0.504 130 I N 0.446 120.916 120.570 -0.166 0.000 2.656 130 I HA 0.269 4.437 4.170 -0.003 0.000 0.292 130 I C -0.511 175.425 176.117 -0.301 0.000 1.144 130 I CA -0.683 60.469 61.300 -0.246 0.000 1.038 130 I CB 2.545 40.140 38.000 -0.675 0.000 1.244 130 I HN -0.278 nan 8.210 nan 0.000 0.420 131 K N 4.607 124.831 120.400 -0.293 0.000 2.613 131 K HA 0.788 5.106 4.320 -0.003 0.000 0.248 131 K C -1.480 174.978 176.600 -0.237 0.000 0.959 131 K CA -0.333 55.638 56.287 -0.526 0.000 0.855 131 K CB 1.930 33.747 32.500 -1.138 0.000 1.143 131 K HN 0.775 nan 8.250 nan 0.000 0.437 132 A N 2.762 125.495 122.820 -0.145 0.000 2.330 132 A HA 0.522 4.840 4.320 -0.003 0.000 0.327 132 A C -0.669 176.857 177.584 -0.097 0.000 1.155 132 A CA -0.607 51.392 52.037 -0.064 0.000 0.803 132 A CB 1.441 20.454 19.000 0.021 0.000 1.208 132 A HN 0.610 nan 8.150 nan 0.000 0.477 133 T N 3.339 117.846 114.554 -0.078 0.000 2.781 133 T HA 0.513 4.861 4.350 -0.003 0.000 0.305 133 T C -0.193 174.500 174.700 -0.011 0.000 1.001 133 T CA 0.347 62.402 62.100 -0.075 0.000 0.950 133 T CB -0.424 68.373 68.868 -0.118 0.000 0.955 133 T HN 0.444 nan 8.240 nan 0.000 0.471 134 I N 2.816 123.383 120.570 -0.005 0.000 2.693 134 I HA 0.349 4.518 4.170 -0.003 0.000 0.303 134 I C 0.538 176.716 176.117 0.101 0.000 1.025 134 I CA -1.158 60.129 61.300 -0.022 0.000 1.086 134 I CB 1.657 39.423 38.000 -0.390 0.000 1.268 134 I HN 0.447 nan 8.210 nan 0.000 0.440 135 N N 3.001 121.767 118.700 0.110 0.000 2.447 135 N HA 0.010 4.748 4.740 -0.003 0.000 0.263 135 N C 0.653 176.094 175.510 -0.114 0.000 1.226 135 N CA 0.379 53.381 53.050 -0.081 0.000 0.906 135 N CB 1.549 40.031 38.487 -0.008 0.000 1.060 135 N HN 0.811 nan 8.380 nan 0.000 0.468 136 A N 3.439 126.162 122.820 -0.162 0.000 1.898 136 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 136 A C 2.211 179.785 177.584 -0.018 0.000 1.181 136 A CA 2.001 54.010 52.037 -0.047 0.000 0.620 136 A CB -0.789 18.218 19.000 0.011 0.000 0.819 136 A HN 0.833 nan 8.150 nan 0.000 0.442 137 S N -0.416 115.258 115.700 -0.043 0.000 2.402 137 S HA 0.022 4.490 4.470 -0.003 0.000 0.229 137 S C 1.990 176.614 174.600 0.040 0.000 1.021 137 S CA 1.249 59.444 58.200 -0.008 0.000 0.974 137 S CB -1.035 62.150 63.200 -0.026 0.000 0.800 137 S HN 0.660 nan 8.310 nan 0.000 0.484 138 G N 1.797 110.639 108.800 0.070 0.000 2.402 138 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.216 138 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.216 138 G C 1.357 176.415 174.900 0.264 0.000 1.162 138 G CA 0.924 46.148 45.100 0.206 0.000 0.777 138 G HN 0.472 nan 8.290 nan 0.000 0.539 139 L N 0.739 122.015 121.223 0.089 0.000 2.056 139 L HA 0.112 4.450 4.340 -0.003 0.000 0.207 139 L C 2.602 179.527 176.870 0.093 0.000 1.078 139 L CA 2.142 57.009 54.840 0.046 0.000 0.749 139 L CB -0.446 41.538 42.059 -0.124 0.000 0.901 139 L HN 0.158 nan 8.230 nan 0.000 0.433 140 K N -0.432 120.006 120.400 0.063 0.000 2.032 140 K HA -0.220 4.099 4.320 -0.003 0.000 0.209 140 K C 1.799 178.432 176.600 0.056 0.000 1.048 140 K CA 1.816 58.130 56.287 0.046 0.000 0.927 140 K CB -0.166 32.347 32.500 0.022 0.000 0.712 140 K HN 0.450 nan 8.250 nan 0.000 0.441 141 N N 0.579 119.322 118.700 0.072 0.000 2.216 141 N HA -0.102 4.636 4.740 -0.003 0.000 0.183 141 N C 1.691 177.248 175.510 0.078 0.000 1.017 141 N CA 1.208 54.296 53.050 0.063 0.000 0.861 141 N CB -0.304 38.218 38.487 0.058 0.000 0.986 141 N HN 0.279 nan 8.380 nan 0.000 0.428 142 A N 1.268 124.168 122.820 0.133 0.000 1.898 142 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 142 A C 2.323 179.969 177.584 0.102 0.000 1.181 142 A CA 0.762 52.879 52.037 0.133 0.000 0.620 142 A CB -0.633 18.522 19.000 0.258 0.000 0.819 142 A HN 0.171 nan 8.150 nan 0.000 0.442 143 I N -0.200 120.431 120.570 0.101 0.000 2.208 143 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 143 I C 2.666 178.814 176.117 0.053 0.000 1.097 143 I CA 1.197 62.541 61.300 0.074 0.000 1.363 143 I CB -0.494 37.541 38.000 0.059 0.000 1.051 143 I HN 0.408 nan 8.210 nan 0.000 0.413 144 G N 0.050 108.875 108.800 0.043 0.000 2.418 144 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 144 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 144 G C 1.524 176.441 174.900 0.028 0.000 1.158 144 G CA 0.497 45.614 45.100 0.029 0.000 0.771 144 G HN 0.402 nan 8.290 nan 0.000 0.545 145 E N -0.052 120.167 120.200 0.032 0.000 2.110 145 E HA -0.048 4.301 4.350 -0.003 0.000 0.193 145 E C 2.489 179.105 176.600 0.026 0.000 0.988 145 E CA 0.535 56.950 56.400 0.024 0.000 0.804 145 E CB -0.114 29.598 29.700 0.020 0.000 0.745 145 E HN 0.486 nan 8.360 nan 0.000 0.458 146 I N 1.037 121.629 120.570 0.036 0.000 2.252 146 I HA -0.209 3.960 4.170 -0.003 0.000 0.245 146 I C 2.480 178.619 176.117 0.036 0.000 1.102 146 I CA 0.772 62.094 61.300 0.037 0.000 1.385 146 I CB -0.234 37.796 38.000 0.050 0.000 1.064 146 I HN 0.051 nan 8.210 nan 0.000 0.414 147 A N 0.240 123.083 122.820 0.039 0.000 2.070 147 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 147 A C 2.130 179.731 177.584 0.028 0.000 1.159 147 A CA 1.514 53.573 52.037 0.038 0.000 0.656 147 A CB -0.517 18.505 19.000 0.037 0.000 0.800 147 A HN 0.453 nan 8.150 nan 0.000 0.453 148 E N -0.708 119.506 120.200 0.023 0.000 2.152 148 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 148 E C 1.720 178.329 176.600 0.016 0.000 0.983 148 E CA 1.418 57.828 56.400 0.017 0.000 0.818 148 E CB 0.000 29.708 29.700 0.013 0.000 0.758 148 E HN 0.640 nan 8.360 nan 0.000 0.467 149 V N -3.441 116.484 119.914 0.018 0.000 3.528 149 V HA 0.572 4.690 4.120 -0.003 0.000 0.294 149 V C 0.271 176.376 176.094 0.018 0.000 1.404 149 V CA 0.116 62.425 62.300 0.016 0.000 1.065 149 V CB 0.458 32.289 31.823 0.013 0.000 0.904 149 V HN 0.085 nan 8.190 nan 0.000 0.435 150 A N 1.133 123.968 122.820 0.024 0.000 2.609 150 A HA 0.697 5.016 4.320 -0.003 0.000 0.291 150 A C -0.121 177.484 177.584 0.035 0.000 1.096 150 A CA 0.245 52.297 52.037 0.026 0.000 0.684 150 A CB 1.478 20.493 19.000 0.025 0.000 1.282 150 A HN 0.311 nan 8.150 nan 0.000 0.412 151 D N -0.794 119.627 120.400 0.036 0.000 2.379 151 D HA 0.206 4.845 4.640 -0.003 0.000 0.208 151 D C 0.145 176.480 176.300 0.058 0.000 1.065 151 D CA 0.659 54.688 54.000 0.049 0.000 0.848 151 D CB 0.439 41.265 40.800 0.044 0.000 0.949 151 D HN 0.259 nan 8.370 nan 0.000 0.509 152 T N 0.742 115.322 114.554 0.044 0.000 2.848 152 T HA 0.440 4.788 4.350 -0.003 0.000 0.285 152 T C -0.904 173.823 174.700 0.046 0.000 0.995 152 T CA -0.714 61.410 62.100 0.040 0.000 0.970 152 T CB 2.060 70.933 68.868 0.008 0.000 0.976 152 T HN 0.109 nan 8.240 nan 0.000 0.441 153 L N 4.625 125.892 121.223 0.074 0.000 2.275 153 L HA 0.633 4.971 4.340 -0.003 0.000 0.288 153 L C -1.213 175.694 176.870 0.062 0.000 1.046 153 L CA -0.675 54.214 54.840 0.082 0.000 0.805 153 L CB 0.356 42.488 42.059 0.121 0.000 1.193 153 L HN 0.560 nan 8.230 nan 0.000 0.426 154 L N 6.667 127.908 121.223 0.030 0.000 2.295 154 L HA 0.561 4.899 4.340 -0.003 0.000 0.285 154 L C -0.434 176.436 176.870 -0.001 0.000 1.035 154 L CA -0.412 54.426 54.840 -0.003 0.000 0.806 154 L CB 1.837 43.893 42.059 -0.006 0.000 1.214 154 L HN 0.626 nan 8.230 nan 0.000 0.426 155 I N 2.421 122.958 120.570 -0.056 0.000 2.647 155 I HA 0.588 4.756 4.170 -0.003 0.000 0.295 155 I C -0.621 175.429 176.117 -0.111 0.000 1.078 155 I CA 0.033 61.255 61.300 -0.130 0.000 1.048 155 I CB 2.057 39.841 38.000 -0.359 0.000 1.239 155 I HN 0.767 nan 8.210 nan 0.000 0.421 156 S N 4.444 120.180 115.700 0.060 0.000 2.595 156 S HA 0.985 5.453 4.470 -0.003 0.000 0.281 156 S C -0.653 174.186 174.600 0.398 0.000 1.117 156 S CA -0.625 57.722 58.200 0.245 0.000 0.873 156 S CB 1.927 65.226 63.200 0.166 0.000 1.108 156 S HN 1.030 nan 8.310 nan 0.000 0.477 157 G N 0.838 109.915 108.800 0.461 0.000 2.733 157 G HA2 0.619 4.577 3.960 -0.003 0.000 0.297 157 G HA3 0.619 4.577 3.960 -0.003 0.000 0.297 157 G C -1.334 173.747 174.900 0.301 0.000 1.422 157 G CA -0.830 44.500 45.100 0.382 0.000 0.942 157 G HN 0.961 nan 8.290 nan 0.000 0.510 158 N N -1.173 117.672 118.700 0.242 0.000 3.455 158 N HA 0.326 5.064 4.740 -0.003 0.000 0.358 158 N C 1.023 176.574 175.510 0.069 0.000 1.580 158 N CA -0.314 52.867 53.050 0.220 0.000 0.692 158 N CB 0.455 38.980 38.487 0.063 0.000 1.978 158 N HN 0.415 nan 8.380 nan 0.000 0.651 159 E N -0.367 119.558 120.200 -0.458 0.000 2.418 159 E HA -0.097 4.252 4.350 -0.003 0.000 0.197 159 E C 0.047 176.560 176.600 -0.145 0.000 1.026 159 E CA 1.218 57.329 56.400 -0.482 0.000 0.862 159 E CB -0.296 28.882 29.700 -0.869 0.000 0.799 159 E HN 0.827 nan 8.360 nan 0.000 0.518 160 E N 0.658 120.809 120.200 -0.081 0.000 2.453 160 E HA 0.152 4.500 4.350 -0.003 0.000 0.211 160 E C 0.363 176.986 176.600 0.039 0.000 0.897 160 E CA 0.050 56.437 56.400 -0.020 0.000 1.063 160 E CB 0.533 30.213 29.700 -0.033 0.000 1.080 160 E HN 0.270 nan 8.360 nan 0.000 0.512 161 K N -0.298 120.145 120.400 0.071 0.000 2.548 161 K HA 0.627 4.945 4.320 -0.003 0.000 0.282 161 K C -1.307 175.399 176.600 0.178 0.000 1.006 161 K CA -0.894 55.463 56.287 0.117 0.000 0.892 161 K CB 2.223 34.776 32.500 0.087 0.000 1.499 161 K HN -0.154 nan 8.250 nan 0.000 0.433 162 V N 1.302 121.358 119.914 0.237 0.000 2.588 162 V HA 0.463 4.581 4.120 -0.003 0.000 0.304 162 V C -1.121 175.147 176.094 0.291 0.000 1.042 162 V CA -0.770 61.714 62.300 0.305 0.000 0.877 162 V CB 1.904 33.941 31.823 0.356 0.000 0.996 162 V HN 0.594 nan 8.190 nan 0.000 0.425 163 V N 5.201 125.244 119.914 0.215 0.000 2.540 163 V HA 0.662 4.780 4.120 -0.003 0.000 0.302 163 V C -0.383 175.784 176.094 0.122 0.000 1.035 163 V CA -0.688 61.687 62.300 0.126 0.000 0.873 163 V CB 2.082 33.948 31.823 0.072 0.000 0.992 163 V HN 0.744 nan 8.190 nan 0.000 0.428 164 V N 2.525 122.505 119.914 0.110 0.000 2.628 164 V HA 0.920 5.038 4.120 -0.003 0.000 0.306 164 V C -0.617 175.506 176.094 0.048 0.000 1.045 164 V CA -0.720 61.640 62.300 0.100 0.000 0.905 164 V CB 1.618 33.551 31.823 0.185 0.000 0.997 164 V HN 1.040 nan 8.190 nan 0.000 0.436 165 K N 2.059 122.484 120.400 0.040 0.000 2.571 165 K HA 0.782 5.101 4.320 -0.003 0.000 0.289 165 K C -0.328 176.289 176.600 0.029 0.000 1.028 165 K CA -0.505 55.797 56.287 0.025 0.000 0.895 165 K CB 1.830 34.338 32.500 0.014 0.000 1.534 165 K HN 1.104 nan 8.250 nan 0.000 0.421 166 G N 0.146 108.960 108.800 0.023 0.000 2.389 166 G HA2 0.299 4.257 3.960 -0.003 0.000 0.317 166 G HA3 0.299 4.257 3.960 -0.003 0.000 0.317 166 G C -1.074 173.835 174.900 0.015 0.000 1.137 166 G CA -0.455 44.659 45.100 0.024 0.000 0.870 166 G HN 0.670 nan 8.290 nan 0.000 0.496 167 E N 0.517 120.725 120.200 0.013 0.000 2.373 167 E HA 0.493 4.842 4.350 -0.003 0.000 0.267 167 E C 0.812 177.416 176.600 0.007 0.000 1.032 167 E CA 0.747 57.150 56.400 0.005 0.000 0.889 167 E CB 0.479 30.178 29.700 -0.001 0.000 0.984 167 E HN 1.126 nan 8.360 nan 0.000 0.425 168 G N 2.931 111.733 108.800 0.004 0.000 2.409 168 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.421 168 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.421 168 G C -1.112 173.791 174.900 0.005 0.000 1.259 168 G CA -0.494 44.609 45.100 0.005 0.000 1.011 168 G HN 0.563 nan 8.290 nan 0.000 0.497 169 E N 0.949 121.152 120.200 0.004 0.000 2.046 169 E HA 0.580 4.928 4.350 -0.003 0.000 0.279 169 E C 0.269 176.871 176.600 0.004 0.000 0.989 169 E CA -0.050 56.353 56.400 0.004 0.000 0.798 169 E CB 0.280 29.982 29.700 0.003 0.000 1.086 169 E HN 0.906 nan 8.360 nan 0.000 0.399 170 N N 1.000 119.703 118.700 0.004 0.000 3.261 170 N HA 0.266 5.004 4.740 -0.003 0.000 0.248 170 N C -0.515 174.996 175.510 0.001 0.000 1.498 170 N CA -0.737 52.315 53.050 0.003 0.000 0.884 170 N CB 0.794 39.284 38.487 0.005 0.000 1.428 170 N HN 0.100 nan 8.380 nan 0.000 0.517 171 K N -0.256 120.143 120.400 -0.000 0.000 2.413 171 K HA 0.226 4.545 4.320 -0.003 0.000 0.204 171 K C -0.378 176.218 176.600 -0.007 0.000 1.041 171 K CA -0.069 56.215 56.287 -0.004 0.000 1.082 171 K CB 0.569 33.066 32.500 -0.005 0.000 0.871 171 K HN 0.481 nan 8.250 nan 0.000 0.535 172 V N 0.294 120.206 119.914 -0.004 0.000 2.397 172 V HA 0.294 4.413 4.120 -0.003 0.000 0.262 172 V C -0.445 175.643 176.094 -0.010 0.000 1.047 172 V CA -0.301 61.995 62.300 -0.006 0.000 1.003 172 V CB 0.387 32.212 31.823 0.003 0.000 1.037 172 V HN 0.150 nan 8.190 nan 0.000 0.480 173 E N 3.822 124.007 120.200 -0.025 0.000 2.292 173 E HA 0.747 5.095 4.350 -0.003 0.000 0.272 173 E C -1.854 174.696 176.600 -0.082 0.000 0.881 173 E CA -0.769 55.609 56.400 -0.037 0.000 0.754 173 E CB 2.673 32.356 29.700 -0.029 0.000 1.201 173 E HN 0.598 nan 8.360 nan 0.000 0.425 174 V N 3.571 123.407 119.914 -0.130 0.000 2.577 174 V HA 0.321 4.440 4.120 -0.003 0.000 0.303 174 V C -0.704 175.144 176.094 -0.410 0.000 1.042 174 V CA -0.791 61.334 62.300 -0.292 0.000 0.872 174 V CB 1.716 33.319 31.823 -0.368 0.000 0.998 174 V HN 0.738 nan 8.190 nan 0.000 0.423 175 E N 4.120 124.078 120.200 -0.403 0.000 2.151 175 E HA 0.538 4.886 4.350 -0.003 0.000 0.275 175 E C -1.737 174.623 176.600 -0.400 0.000 0.936 175 E CA -0.562 55.666 56.400 -0.287 0.000 0.777 175 E CB 1.204 30.836 29.700 -0.113 0.000 1.108 175 E HN 0.528 nan 8.360 nan 0.000 0.401 176 F N 3.487 123.467 119.950 0.049 0.000 2.361 176 F HA 0.318 4.843 4.527 -0.003 0.000 0.364 176 F C 0.236 176.067 175.800 0.052 0.000 1.117 176 F CA -0.307 57.725 58.000 0.053 0.000 1.071 176 F CB 1.521 40.559 39.000 0.063 0.000 1.188 176 F HN 0.434 nan 8.300 nan 0.000 0.464 177 S N 1.512 117.309 115.700 0.163 0.000 2.625 177 S HA 0.440 4.908 4.470 -0.003 0.000 0.271 177 S C 0.277 174.929 174.600 0.086 0.000 1.161 177 S CA -1.133 57.133 58.200 0.109 0.000 0.820 177 S CB 1.995 65.232 63.200 0.062 0.000 1.137 177 S HN 0.527 nan 8.310 nan 0.000 0.470 178 K N 0.324 120.760 120.400 0.061 0.000 2.057 178 K HA -0.097 4.222 4.320 -0.003 0.000 0.207 178 K C 0.910 177.534 176.600 0.039 0.000 1.049 178 K CA 1.831 58.148 56.287 0.048 0.000 0.931 178 K CB -0.385 32.133 32.500 0.030 0.000 0.714 178 K HN 0.554 nan 8.250 nan 0.000 0.440 179 D N 0.095 120.512 120.400 0.029 0.000 2.190 179 D HA -0.143 4.496 4.640 -0.003 0.000 0.200 179 D C 1.886 178.198 176.300 0.019 0.000 0.992 179 D CA 1.788 55.799 54.000 0.019 0.000 0.854 179 D CB -0.316 40.490 40.800 0.010 0.000 0.936 179 D HN 0.389 nan 8.370 nan 0.000 0.462 180 T N -3.790 110.779 114.554 0.025 0.000 3.100 180 T HA 0.302 4.651 4.350 -0.003 0.000 0.253 180 T C 1.658 176.384 174.700 0.043 0.000 1.118 180 T CA 0.688 62.798 62.100 0.016 0.000 1.058 180 T CB 0.346 69.205 68.868 -0.014 0.000 0.953 180 T HN 0.204 nan 8.240 nan 0.000 0.515 181 G N 1.426 110.264 108.800 0.064 0.000 2.153 181 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.252 181 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.252 181 G C 0.794 175.771 174.900 0.129 0.000 0.994 181 G CA 0.709 45.859 45.100 0.082 0.000 0.698 181 G HN 1.292 nan 8.290 nan 0.000 0.521 182 S N -1.758 114.047 115.700 0.175 0.000 2.603 182 S HA 0.602 5.070 4.470 -0.003 0.000 0.232 182 S C 0.238 175.013 174.600 0.291 0.000 1.016 182 S CA 0.257 58.617 58.200 0.267 0.000 0.976 182 S CB 0.778 64.206 63.200 0.381 0.000 0.921 182 S HN 1.076 nan 8.310 nan 0.000 0.516 183 L N 1.882 123.234 121.223 0.215 0.000 2.298 183 L HA 0.848 5.186 4.340 -0.003 0.000 0.284 183 L C 0.665 177.581 176.870 0.078 0.000 1.013 183 L CA -0.209 54.723 54.840 0.153 0.000 0.824 183 L CB 1.261 43.408 42.059 0.147 0.000 1.221 183 L HN 0.110 nan 8.230 nan 0.000 0.418 184 A N 3.496 126.322 122.820 0.011 0.000 2.044 184 A HA 0.247 4.565 4.320 -0.003 0.000 0.213 184 A C 0.260 177.789 177.584 -0.090 0.000 1.169 184 A CA 0.865 52.838 52.037 -0.106 0.000 0.724 184 A CB -0.221 18.551 19.000 -0.380 0.000 0.840 184 A HN 0.760 nan 8.150 nan 0.000 0.463 185 D N -2.958 117.405 120.400 -0.061 0.000 2.683 185 D HA 0.528 5.167 4.640 -0.003 0.000 0.246 185 D C -1.526 174.763 176.300 -0.018 0.000 1.238 185 D CA -0.343 53.630 54.000 -0.045 0.000 0.759 185 D CB 1.221 41.976 40.800 -0.075 0.000 1.349 185 D HN 0.109 nan 8.370 nan 0.000 0.426 186 I N 1.221 121.795 120.570 0.007 0.000 2.644 186 I HA 0.362 4.530 4.170 -0.003 0.000 0.291 186 I C -1.454 174.702 176.117 0.065 0.000 1.180 186 I CA -0.355 60.966 61.300 0.034 0.000 1.040 186 I CB 1.771 39.814 38.000 0.071 0.000 1.255 186 I HN 0.316 nan 8.210 nan 0.000 0.422 187 E N 6.965 127.204 120.200 0.066 0.000 2.092 187 E HA 0.242 4.590 4.350 -0.003 0.000 0.271 187 E C -1.588 175.136 176.600 0.207 0.000 0.919 187 E CA -0.563 55.919 56.400 0.136 0.000 0.760 187 E CB 1.799 31.595 29.700 0.161 0.000 1.106 187 E HN 0.385 nan 8.360 nan 0.000 0.408 188 F N 4.221 124.204 119.950 0.056 0.000 2.415 188 F HA 0.323 4.848 4.527 -0.003 0.000 0.348 188 F C 0.484 176.299 175.800 0.025 0.000 1.119 188 F CA -0.248 57.774 58.000 0.037 0.000 1.069 188 F CB 0.668 39.678 39.000 0.017 0.000 1.124 188 F HN 0.337 nan 8.300 nan 0.000 0.472 189 N N 4.118 122.343 118.700 -0.791 0.000 2.646 189 N HA 0.186 4.924 4.740 -0.003 0.000 0.214 189 N C -0.890 174.025 175.510 -0.991 0.000 1.042 189 N CA 0.418 53.060 53.050 -0.680 0.000 0.925 189 N CB 0.328 38.547 38.487 -0.446 0.000 1.383 189 N HN 0.515 nan 8.380 nan 0.000 0.439 190 K N 0.567 120.333 120.400 -1.056 0.000 2.551 190 K HA 0.212 4.530 4.320 -0.003 0.000 0.269 190 K C -1.138 175.249 176.600 -0.355 0.000 0.949 190 K CA -0.594 55.309 56.287 -0.640 0.000 0.849 190 K CB 2.749 35.092 32.500 -0.262 0.000 1.411 190 K HN -0.050 nan 8.250 nan 0.000 0.432 191 E N 1.340 121.599 120.200 0.099 0.000 2.392 191 E HA 0.130 4.478 4.350 -0.003 0.000 0.264 191 E C -1.009 175.667 176.600 0.126 0.000 1.024 191 E CA 0.213 56.773 56.400 0.266 0.000 0.903 191 E CB 0.882 30.744 29.700 0.270 0.000 0.963 191 E HN 0.452 nan 8.360 nan 0.000 0.432 192 S N 2.282 118.089 115.700 0.178 0.000 2.550 192 S HA 0.554 5.022 4.470 -0.003 0.000 0.270 192 S C -1.712 173.099 174.600 0.351 0.000 1.145 192 S CA -0.399 57.925 58.200 0.206 0.000 0.852 192 S CB 1.460 64.735 63.200 0.125 0.000 1.119 192 S HN 0.564 nan 8.310 nan 0.000 0.465 193 S N 1.692 117.558 115.700 0.276 0.000 2.575 193 S HA 0.825 5.293 4.470 -0.003 0.000 0.278 193 S C -0.688 173.989 174.600 0.128 0.000 1.139 193 S CA -0.603 57.723 58.200 0.209 0.000 0.954 193 S CB 1.454 64.725 63.200 0.119 0.000 1.054 193 S HN 0.780 nan 8.310 nan 0.000 0.483 194 S N 0.741 116.459 115.700 0.030 0.000 2.720 194 S HA 0.948 5.416 4.470 -0.003 0.000 0.287 194 S C -1.427 172.995 174.600 -0.297 0.000 1.168 194 S CA -0.272 57.861 58.200 -0.113 0.000 0.832 194 S CB 1.509 64.706 63.200 -0.006 0.000 1.166 194 S HN 1.778 nan 8.310 nan 0.000 0.493 195 A N 1.163 123.604 122.820 -0.632 0.000 2.449 195 A HA 0.852 5.170 4.320 -0.003 0.000 0.302 195 A C -2.149 174.869 177.584 -0.943 0.000 1.048 195 A CA -0.402 51.317 52.037 -0.530 0.000 0.708 195 A CB 0.886 19.723 19.000 -0.272 0.000 1.274 195 A HN 0.733 nan 8.150 nan 0.000 0.410 196 Y N -0.036 120.239 120.300 -0.042 0.000 2.597 196 Y HA 0.364 4.912 4.550 -0.003 0.000 0.340 196 Y C -0.320 175.570 175.900 -0.017 0.000 1.097 196 Y CA -0.893 57.183 58.100 -0.041 0.000 1.037 196 Y CB 1.627 40.072 38.460 -0.025 0.000 1.305 196 Y HN 0.682 nan 8.280 nan 0.000 0.463 197 D N 1.465 121.937 120.400 0.120 0.000 2.346 197 D HA -0.001 4.637 4.640 -0.003 0.000 0.260 197 D C 0.659 177.088 176.300 0.214 0.000 1.252 197 D CA 0.620 54.693 54.000 0.123 0.000 0.895 197 D CB 1.794 42.624 40.800 0.051 0.000 1.097 197 D HN 0.513 nan 8.370 nan 0.000 0.489 198 V N 4.802 124.819 119.914 0.171 0.000 2.970 198 V HA -0.111 4.007 4.120 -0.003 0.000 0.260 198 V C 2.022 178.210 176.094 0.157 0.000 1.100 198 V CA 1.364 63.756 62.300 0.153 0.000 1.122 198 V CB -0.152 31.733 31.823 0.105 0.000 0.721 198 V HN 0.579 nan 8.190 nan 0.000 0.483 199 E N -0.468 119.846 120.200 0.190 0.000 2.072 199 E HA -0.221 4.127 4.350 -0.003 0.000 0.191 199 E C 2.014 178.694 176.600 0.134 0.000 0.985 199 E CA 1.657 58.138 56.400 0.135 0.000 0.801 199 E CB -0.259 29.515 29.700 0.124 0.000 0.750 199 E HN 0.736 nan 8.360 nan 0.000 0.452 200 Y N 0.876 121.223 120.300 0.078 0.000 2.181 200 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 200 Y C 2.503 178.444 175.900 0.068 0.000 1.146 200 Y CA 1.100 59.265 58.100 0.108 0.000 1.164 200 Y CB -0.472 38.099 38.460 0.186 0.000 0.982 200 Y HN 0.016 nan 8.280 nan 0.000 0.515 201 L N -0.503 120.863 121.223 0.238 0.000 2.046 201 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 201 L C 2.150 179.015 176.870 -0.008 0.000 1.077 201 L CA 1.610 56.500 54.840 0.082 0.000 0.747 201 L CB -0.555 41.568 42.059 0.106 0.000 0.896 201 L HN 0.198 nan 8.230 nan 0.000 0.432 202 N N -0.079 118.636 118.700 0.025 0.000 2.244 202 N HA -0.196 4.542 4.740 -0.003 0.000 0.183 202 N C 1.433 176.914 175.510 -0.048 0.000 1.016 202 N CA 1.033 54.078 53.050 -0.007 0.000 0.866 202 N CB -0.006 38.489 38.487 0.012 0.000 0.980 202 N HN 0.170 nan 8.380 nan 0.000 0.430 203 D N -0.389 119.976 120.400 -0.058 0.000 2.178 203 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 203 D C 1.243 177.464 176.300 -0.131 0.000 0.980 203 D CA 0.856 54.800 54.000 -0.093 0.000 0.842 203 D CB -0.103 40.629 40.800 -0.114 0.000 0.948 203 D HN 0.572 nan 8.370 nan 0.000 0.472 204 I N -2.289 118.159 120.570 -0.202 0.000 3.904 204 I HA 0.204 4.372 4.170 -0.003 0.000 0.333 204 I C 1.284 177.252 176.117 -0.249 0.000 1.361 204 I CA -0.231 60.898 61.300 -0.286 0.000 1.116 204 I CB -0.175 37.471 38.000 -0.589 0.000 1.028 204 I HN -0.267 nan 8.210 nan 0.000 0.398 205 I N 1.687 122.159 120.570 -0.162 0.000 2.850 205 I HA -0.194 3.974 4.170 -0.003 0.000 0.266 205 I C 2.444 178.474 176.117 -0.145 0.000 1.257 205 I CA 1.496 62.724 61.300 -0.120 0.000 1.465 205 I CB -0.358 37.606 38.000 -0.061 0.000 1.091 205 I HN 0.536 nan 8.210 nan 0.000 0.467 206 S N -0.461 115.143 115.700 -0.161 0.000 2.447 206 S HA -0.131 4.337 4.470 -0.003 0.000 0.233 206 S C 1.938 176.384 174.600 -0.256 0.000 1.006 206 S CA 0.768 58.870 58.200 -0.162 0.000 0.957 206 S CB -0.840 62.284 63.200 -0.127 0.000 0.773 206 S HN 0.498 nan 8.310 nan 0.000 0.507 207 L N 2.172 123.154 121.223 -0.401 0.000 2.265 207 L HA -0.075 4.263 4.340 -0.003 0.000 0.215 207 L C 2.968 179.311 176.870 -0.879 0.000 1.117 207 L CA 1.462 55.850 54.840 -0.754 0.000 0.782 207 L CB -1.350 40.019 42.059 -1.150 0.000 0.914 207 L HN 0.593 nan 8.230 nan 0.000 0.441 208 T N -3.578 110.715 114.554 -0.435 0.000 3.051 208 T HA -0.151 4.197 4.350 -0.003 0.000 0.269 208 T C 1.613 176.257 174.700 -0.093 0.000 1.127 208 T CA 0.685 62.724 62.100 -0.103 0.000 1.107 208 T CB -0.203 68.686 68.868 0.036 0.000 0.898 208 T HN 0.311 nan 8.240 nan 0.000 0.517 209 K N 0.551 120.862 120.400 -0.149 0.000 2.439 209 K HA 0.245 4.563 4.320 -0.003 0.000 0.197 209 K C 1.805 178.361 176.600 -0.073 0.000 1.041 209 K CA 0.385 56.618 56.287 -0.090 0.000 0.970 209 K CB -0.218 32.232 32.500 -0.084 0.000 0.773 209 K HN 0.398 nan 8.250 nan 0.000 0.479 210 L N 0.513 121.669 121.223 -0.112 0.000 2.313 210 L HA -0.039 4.300 4.340 -0.003 0.000 0.214 210 L C 0.743 177.637 176.870 0.040 0.000 1.119 210 L CA 0.291 55.103 54.840 -0.047 0.000 0.809 210 L CB -0.087 41.914 42.059 -0.097 0.000 0.933 210 L HN 0.087 nan 8.230 nan 0.000 0.449 211 S N -3.309 112.441 115.700 0.083 0.000 2.579 211 S HA 0.300 4.768 4.470 -0.003 0.000 0.272 211 S C -0.129 174.496 174.600 0.041 0.000 1.141 211 S CA -0.921 57.339 58.200 0.100 0.000 0.843 211 S CB 1.790 65.096 63.200 0.177 0.000 1.122 211 S HN -0.079 nan 8.310 nan 0.000 0.468 212 D N -0.177 120.217 120.400 -0.009 0.000 2.234 212 D HA 0.108 4.746 4.640 -0.003 0.000 0.205 212 D C -0.350 175.676 176.300 -0.456 0.000 0.962 212 D CA 1.544 55.420 54.000 -0.207 0.000 0.855 212 D CB 0.003 40.668 40.800 -0.224 0.000 0.951 212 D HN 0.543 nan 8.370 nan 0.000 0.500 213 Y N -0.726 119.589 120.300 0.026 0.000 2.562 213 Y HA 0.450 4.999 4.550 -0.003 0.000 0.343 213 Y C -0.058 175.820 175.900 -0.037 0.000 1.025 213 Y CA -1.087 57.005 58.100 -0.013 0.000 1.082 213 Y CB 2.224 40.664 38.460 -0.033 0.000 1.264 213 Y HN -0.386 nan 8.280 nan 0.000 0.478 214 V N 2.616 122.548 119.914 0.030 0.000 2.656 214 V HA 0.491 4.609 4.120 -0.003 0.000 0.307 214 V C -1.265 174.702 176.094 -0.213 0.000 1.051 214 V CA -1.057 61.116 62.300 -0.212 0.000 0.893 214 V CB 1.662 33.283 31.823 -0.335 0.000 0.999 214 V HN 0.714 nan 8.190 nan 0.000 0.426 215 K N 5.172 125.405 120.400 -0.280 0.000 2.248 215 K HA 0.569 4.888 4.320 -0.003 0.000 0.281 215 K C -1.110 175.328 176.600 -0.269 0.000 1.054 215 K CA -0.449 55.696 56.287 -0.236 0.000 0.903 215 K CB 1.783 34.150 32.500 -0.221 0.000 1.077 215 K HN 0.534 nan 8.250 nan 0.000 0.474 216 V N 2.718 122.509 119.914 -0.204 0.000 2.370 216 V HA 0.496 4.614 4.120 -0.003 0.000 0.283 216 V C -0.241 175.811 176.094 -0.070 0.000 1.023 216 V CA -0.716 61.508 62.300 -0.128 0.000 0.857 216 V CB 1.216 32.995 31.823 -0.073 0.000 0.985 216 V HN 0.883 nan 8.190 nan 0.000 0.443 217 A N 5.700 128.481 122.820 -0.064 0.000 2.401 217 A HA 1.067 5.385 4.320 -0.003 0.000 0.310 217 A C -0.957 176.737 177.584 0.182 0.000 1.075 217 A CA -0.517 51.451 52.037 -0.115 0.000 0.746 217 A CB 1.614 20.381 19.000 -0.388 0.000 1.277 217 A HN 1.105 nan 8.150 nan 0.000 0.425 218 F N -1.386 118.585 119.950 0.035 0.000 2.877 218 F HA 0.907 5.432 4.527 -0.003 0.000 0.319 218 F C -0.423 175.470 175.800 0.155 0.000 1.174 218 F CA -0.597 57.467 58.000 0.107 0.000 0.903 218 F CB 0.997 40.077 39.000 0.133 0.000 1.357 218 F HN 1.216 nan 8.300 nan 0.000 0.472 219 A N 0.207 123.231 122.820 0.340 0.000 2.610 219 A HA 0.592 4.910 4.320 -0.003 0.000 0.291 219 A C -2.030 175.703 177.584 0.248 0.000 1.086 219 A CA -0.880 51.255 52.037 0.164 0.000 0.677 219 A CB 1.015 20.054 19.000 0.065 0.000 1.278 219 A HN 0.724 nan 8.150 nan 0.000 0.414 220 D N 1.761 122.252 120.400 0.151 0.000 2.487 220 D HA 0.316 4.954 4.640 -0.003 0.000 0.243 220 D C 0.192 176.539 176.300 0.077 0.000 1.154 220 D CA 1.489 55.560 54.000 0.119 0.000 0.876 220 D CB 0.191 41.031 40.800 0.067 0.000 1.161 220 D HN 0.518 nan 8.370 nan 0.000 0.478 221 Q N -0.016 119.809 119.800 0.042 0.000 2.461 221 Q HA -0.262 4.076 4.340 -0.003 0.000 0.273 221 Q C -0.350 175.673 176.000 0.039 0.000 1.163 221 Q CA 1.026 56.828 55.803 -0.001 0.000 0.929 221 Q CB -0.858 27.873 28.738 -0.012 0.000 1.334 221 Q HN 0.463 nan 8.270 nan 0.000 0.499 222 K N -0.247 120.219 120.400 0.111 0.000 2.350 222 K HA 0.550 4.868 4.320 -0.003 0.000 0.241 222 K C -2.630 174.115 176.600 0.242 0.000 0.994 222 K CA -2.316 54.052 56.287 0.136 0.000 0.839 222 K CB 1.715 34.293 32.500 0.130 0.000 1.244 222 K HN -0.250 nan 8.250 nan 0.000 0.443 223 P HA -0.005 nan 4.420 nan 0.000 0.267 223 P C -0.662 176.718 177.300 0.132 0.000 1.200 223 P CA 0.154 63.355 63.100 0.170 0.000 0.772 223 P CB 0.464 32.189 31.700 0.041 0.000 0.855 224 M N 2.839 122.364 119.600 -0.125 0.000 2.216 224 M HA 0.199 4.678 4.480 -0.003 0.000 0.356 224 M C -0.336 175.862 176.300 -0.169 0.000 1.205 224 M CA -0.022 55.096 55.300 -0.304 0.000 1.122 224 M CB 0.608 32.659 32.600 -0.916 0.000 1.571 224 M HN 0.274 nan 8.290 nan 0.000 0.464 225 Q N 5.222 124.975 119.800 -0.078 0.000 2.340 225 Q HA 0.551 4.889 4.340 -0.003 0.000 0.268 225 Q C -2.171 173.777 176.000 -0.086 0.000 1.031 225 Q CA -0.689 55.070 55.803 -0.074 0.000 0.804 225 Q CB 1.634 30.341 28.738 -0.052 0.000 1.286 225 Q HN 0.852 nan 8.270 nan 0.000 0.448 226 L N 3.280 124.474 121.223 -0.049 0.000 2.333 226 L HA 0.545 4.884 4.340 -0.003 0.000 0.280 226 L C -0.523 176.153 176.870 -0.323 0.000 1.004 226 L CA -0.541 54.168 54.840 -0.218 0.000 0.820 226 L CB 1.928 43.926 42.059 -0.102 0.000 1.247 226 L HN 0.678 nan 8.230 nan 0.000 0.416 227 E N 3.127 123.024 120.200 -0.505 0.000 2.199 227 E HA 0.477 4.825 4.350 -0.003 0.000 0.265 227 E C -1.704 174.576 176.600 -0.533 0.000 0.882 227 E CA -0.634 55.561 56.400 -0.342 0.000 0.759 227 E CB 1.393 30.984 29.700 -0.182 0.000 1.148 227 E HN 0.344 nan 8.360 nan 0.000 0.412 228 F N 3.507 123.461 119.950 0.008 0.000 2.382 228 F HA 0.371 4.896 4.527 -0.003 0.000 0.361 228 F C 0.251 176.056 175.800 0.008 0.000 1.109 228 F CA -0.954 57.049 58.000 0.006 0.000 1.031 228 F CB 1.090 40.091 39.000 0.001 0.000 1.234 228 F HN 0.252 nan 8.300 nan 0.000 0.445 229 N N 5.344 124.120 118.700 0.127 0.000 2.434 229 N HA 0.462 5.200 4.740 -0.003 0.000 0.272 229 N C -0.512 175.052 175.510 0.090 0.000 1.040 229 N CA -0.212 52.888 53.050 0.084 0.000 0.956 229 N CB 1.679 40.190 38.487 0.040 0.000 1.108 229 N HN 0.533 nan 8.380 nan 0.000 0.481 230 M N 0.813 120.454 119.600 0.068 0.000 2.654 230 M HA 0.265 4.743 4.480 -0.003 0.000 0.310 230 M C 0.372 176.690 176.300 0.031 0.000 1.211 230 M CA -0.828 54.504 55.300 0.053 0.000 0.947 230 M CB 1.382 34.007 32.600 0.041 0.000 1.647 230 M HN 0.327 nan 8.290 nan 0.000 0.481 231 E N 0.220 120.434 120.200 0.024 0.000 2.418 231 E HA 0.315 4.663 4.350 -0.003 0.000 0.261 231 E C 0.915 177.513 176.600 -0.004 0.000 1.070 231 E CA 0.392 56.797 56.400 0.009 0.000 0.931 231 E CB 0.021 29.721 29.700 -0.001 0.000 0.954 231 E HN 0.913 nan 8.360 nan 0.000 0.439 232 G N 1.081 109.876 108.800 -0.008 0.000 2.176 232 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.253 232 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.253 232 G C 0.943 175.835 174.900 -0.013 0.000 0.979 232 G CA 0.091 45.181 45.100 -0.016 0.000 0.641 232 G HN 1.527 nan 8.290 nan 0.000 0.530 233 G N -1.145 107.652 108.800 -0.005 0.000 2.176 233 G HA2 0.251 4.209 3.960 -0.003 0.000 0.232 233 G HA3 0.251 4.209 3.960 -0.003 0.000 0.232 233 G C 1.423 176.323 174.900 0.000 0.000 0.986 233 G CA 0.912 46.012 45.100 -0.000 0.000 0.643 233 G HN 2.143 nan 8.290 nan 0.000 0.522 234 G N 0.025 108.819 108.800 -0.010 0.000 2.414 234 G HA2 0.428 4.386 3.960 -0.003 0.000 0.236 234 G HA3 0.428 4.386 3.960 -0.003 0.000 0.236 234 G C -0.081 174.835 174.900 0.026 0.000 1.293 234 G CA 0.858 45.951 45.100 -0.011 0.000 0.869 234 G HN 0.714 nan 8.290 nan 0.000 0.556 235 K N 1.196 121.620 120.400 0.041 0.000 2.553 235 K HA 0.491 4.809 4.320 -0.003 0.000 0.250 235 K C -1.485 175.176 176.600 0.101 0.000 0.953 235 K CA -0.654 55.676 56.287 0.071 0.000 0.800 235 K CB 2.227 34.757 32.500 0.051 0.000 1.243 235 K HN 0.315 nan 8.250 nan 0.000 0.435 236 V N 2.930 122.946 119.914 0.170 0.000 2.495 236 V HA 0.490 4.608 4.120 -0.003 0.000 0.298 236 V C -0.634 175.638 176.094 0.296 0.000 1.031 236 V CA -0.553 61.870 62.300 0.205 0.000 0.871 236 V CB 2.028 33.958 31.823 0.178 0.000 0.988 236 V HN 0.862 nan 8.190 nan 0.000 0.432 237 T N 4.335 119.022 114.554 0.222 0.000 2.841 237 T HA 0.541 4.890 4.350 -0.003 0.000 0.283 237 T C -1.422 173.435 174.700 0.260 0.000 1.000 237 T CA -0.367 61.851 62.100 0.197 0.000 0.977 237 T CB 1.337 70.258 68.868 0.089 0.000 0.979 237 T HN 0.548 nan 8.240 nan 0.000 0.446 238 Y N 3.343 123.721 120.300 0.129 0.000 2.364 238 Y HA 0.719 5.268 4.550 -0.003 0.000 0.340 238 Y C -1.676 174.248 175.900 0.040 0.000 0.975 238 Y CA -1.403 56.762 58.100 0.109 0.000 1.089 238 Y CB 0.828 39.396 38.460 0.180 0.000 1.192 238 Y HN 0.540 nan 8.280 nan 0.000 0.454 239 L N 7.179 128.050 121.223 -0.587 0.000 2.365 239 L HA 0.600 4.939 4.340 -0.003 0.000 0.273 239 L C -1.564 174.858 176.870 -0.747 0.000 1.000 239 L CA -1.210 53.338 54.840 -0.487 0.000 0.819 239 L CB 2.094 44.013 42.059 -0.235 0.000 1.284 239 L HN 0.605 nan 8.230 nan 0.000 0.418 240 L N 2.746 123.675 121.223 -0.489 0.000 2.439 240 L HA 0.772 5.111 4.340 -0.003 0.000 0.270 240 L C -0.108 176.720 176.870 -0.070 0.000 0.972 240 L CA -0.181 54.473 54.840 -0.311 0.000 0.836 240 L CB 1.666 43.596 42.059 -0.215 0.000 1.255 240 L HN 0.685 nan 8.230 nan 0.000 0.404 241 A N 6.847 129.642 122.820 -0.041 0.000 2.466 241 A HA 0.613 4.931 4.320 -0.003 0.000 0.238 241 A C -2.421 175.236 177.584 0.121 0.000 1.074 241 A CA -0.588 51.469 52.037 0.032 0.000 0.774 241 A CB -0.606 18.382 19.000 -0.019 0.000 1.015 241 A HN 0.619 nan 8.150 nan 0.000 0.498 242 P HA 0.358 nan 4.420 nan 0.000 0.282 242 P C -0.838 176.369 177.300 -0.154 0.000 1.259 242 P CA -0.491 62.549 63.100 -0.099 0.000 0.826 242 P CB 1.195 32.813 31.700 -0.137 0.000 1.064 243 K N 0.565 120.813 120.400 -0.253 0.000 2.148 243 K HA 0.344 4.662 4.320 -0.003 0.000 0.239 243 K C 1.548 178.049 176.600 -0.165 0.000 1.018 243 K CA -0.789 55.398 56.287 -0.166 0.000 0.923 243 K CB 0.604 33.014 32.500 -0.151 0.000 1.117 243 K HN 0.333 nan 8.250 nan 0.000 0.477 244 L N 0.300 121.459 121.223 -0.107 0.000 2.072 244 L HA -0.107 4.231 4.340 -0.003 0.000 0.205 244 L C 0.755 177.569 176.870 -0.093 0.000 1.079 244 L CA 0.923 55.712 54.840 -0.085 0.000 0.752 244 L CB -0.199 41.828 42.059 -0.054 0.000 0.906 244 L HN 0.772 nan 8.230 nan 0.000 0.436 245 S N 0.000 115.644 115.700 -0.094 0.000 2.498 245 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 245 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 245 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517