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 3g8v_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 V N 1.815 121.745 119.914 0.027 0.000 2.470 3 V HA 0.411 4.525 4.120 -0.009 0.000 0.276 3 V C 0.256 176.376 176.094 0.043 0.000 1.040 3 V CA -0.029 62.284 62.300 0.021 0.000 1.008 3 V CB 0.736 32.560 31.823 0.002 0.000 0.990 3 V HN 0.704 nan 8.190 nan 0.000 0.477 4 L N 5.205 126.460 121.223 0.053 0.000 2.305 4 L HA 0.543 4.877 4.340 -0.009 0.000 0.284 4 L C 0.039 176.948 176.870 0.066 0.000 1.013 4 L CA -0.469 54.416 54.840 0.075 0.000 0.819 4 L CB 1.389 43.518 42.059 0.116 0.000 1.227 4 L HN 0.646 nan 8.230 nan 0.000 0.417 5 K N 5.520 125.976 120.400 0.092 0.000 2.240 5 K HA 0.581 4.896 4.320 -0.009 0.000 0.271 5 K C -1.170 175.505 176.600 0.125 0.000 1.018 5 K CA -0.402 55.957 56.287 0.120 0.000 0.874 5 K CB 0.908 33.508 32.500 0.166 0.000 1.098 5 K HN 0.506 nan 8.250 nan 0.000 0.458 6 I N 5.592 126.206 120.570 0.073 0.000 2.404 6 I HA 0.368 4.533 4.170 -0.009 0.000 0.293 6 I C -0.324 175.901 176.117 0.179 0.000 0.992 6 I CA -1.016 60.380 61.300 0.161 0.000 1.149 6 I CB 1.471 39.603 38.000 0.219 0.000 1.315 6 I HN 0.413 nan 8.210 nan 0.000 0.446 7 I N 3.704 124.450 120.570 0.293 0.000 2.562 7 I HA 0.400 4.565 4.170 -0.009 0.000 0.301 7 I C -0.001 176.349 176.117 0.389 0.000 1.003 7 I CA -0.423 61.064 61.300 0.311 0.000 1.127 7 I CB 1.878 40.058 38.000 0.301 0.000 1.304 7 I HN 0.494 nan 8.210 nan 0.000 0.446 8 S N 5.076 120.975 115.700 0.331 0.000 2.532 8 S HA 0.649 5.113 4.470 -0.009 0.000 0.299 8 S C -1.984 172.758 174.600 0.236 0.000 1.105 8 S CA -0.365 57.945 58.200 0.185 0.000 1.018 8 S CB 1.143 64.281 63.200 -0.103 0.000 1.021 8 S HN 0.500 nan 8.310 nan 0.000 0.483 9 W N 5.651 126.946 121.300 -0.008 0.000 3.132 9 W HA 0.396 5.049 4.660 -0.011 0.000 0.337 9 W C -1.168 175.273 176.519 -0.130 0.000 1.082 9 W CA -1.175 56.137 57.345 -0.055 0.000 1.242 9 W CB 1.046 30.466 29.460 -0.068 0.000 1.354 9 W HN 0.671 nan 8.180 nan 0.000 0.461 10 N N 4.552 123.315 118.700 0.104 0.000 2.508 10 N HA 0.062 4.797 4.740 -0.009 0.000 0.253 10 N C 0.995 176.249 175.510 -0.427 0.000 1.145 10 N CA 0.233 53.089 53.050 -0.323 0.000 0.973 10 N CB 1.006 39.050 38.487 -0.739 0.000 1.305 10 N HN 0.401 nan 8.380 nan 0.000 0.506 11 V N 1.220 120.752 119.914 -0.636 0.000 3.217 11 V HA -0.009 4.106 4.120 -0.009 0.000 0.264 11 V C 0.817 176.644 176.094 -0.445 0.000 1.135 11 V CA 0.406 62.196 62.300 -0.850 0.000 1.142 11 V CB -1.441 29.870 31.823 -0.853 0.000 0.754 11 V HN 0.803 nan 8.190 nan 0.000 0.484 12 N N 1.318 119.824 118.700 -0.323 0.000 2.678 12 N HA -0.043 4.692 4.740 -0.009 0.000 0.268 12 N C 0.376 175.803 175.510 -0.139 0.000 1.010 12 N CA 0.943 53.886 53.050 -0.178 0.000 0.784 12 N CB -1.295 37.192 38.487 0.000 0.000 0.905 12 N HN 1.611 nan 8.380 nan 0.000 0.552 13 G N 0.081 108.763 108.800 -0.196 0.000 3.017 13 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.680 13 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.680 13 G C 0.396 175.174 174.900 -0.204 0.000 1.179 13 G CA -0.198 44.812 45.100 -0.151 0.000 1.142 13 G HN 0.423 nan 8.290 nan 0.000 0.489 14 L N 2.379 123.472 121.223 -0.217 0.000 2.056 14 L HA 0.069 4.403 4.340 -0.009 0.000 0.207 14 L C 2.766 179.526 176.870 -0.184 0.000 1.078 14 L CA 2.860 57.535 54.840 -0.276 0.000 0.749 14 L CB -0.292 41.637 42.059 -0.217 0.000 0.901 14 L HN 0.711 nan 8.230 nan 0.000 0.433 15 R N -0.287 120.152 120.500 -0.101 0.000 2.189 15 R HA 0.087 4.422 4.340 -0.009 0.000 0.218 15 R C 2.118 178.440 176.300 0.036 0.000 1.074 15 R CA 1.037 57.130 56.100 -0.011 0.000 0.991 15 R CB -1.124 29.168 30.300 -0.013 0.000 0.883 15 R HN 0.366 nan 8.270 nan 0.000 0.457 16 A N 1.004 123.811 122.820 -0.021 0.000 1.873 16 A HA -0.056 4.258 4.320 -0.009 0.000 0.215 16 A C 2.304 179.882 177.584 -0.009 0.000 1.186 16 A CA 1.361 53.391 52.037 -0.012 0.000 0.616 16 A CB -0.740 18.247 19.000 -0.021 0.000 0.823 16 A HN 0.172 nan 8.150 nan 0.000 0.442 17 V N -0.343 119.526 119.914 -0.075 0.000 2.626 17 V HA -0.209 3.906 4.120 -0.009 0.000 0.252 17 V C 2.379 178.534 176.094 0.102 0.000 1.067 17 V CA 2.635 64.892 62.300 -0.071 0.000 1.081 17 V CB -0.833 30.779 31.823 -0.352 0.000 0.686 17 V HN 0.834 nan 8.190 nan 0.000 0.468 18 H N 0.849 119.909 119.070 -0.016 0.000 2.387 18 H HA -0.095 4.456 4.556 -0.009 0.000 0.299 18 H C 2.264 177.658 175.328 0.109 0.000 1.090 18 H CA 1.979 58.085 56.048 0.096 0.000 1.332 18 H CB -0.030 29.749 29.762 0.028 0.000 1.386 18 H HN 0.358 nan 8.280 nan 0.000 0.516 19 R N -0.116 120.384 120.500 -0.001 0.000 2.313 19 R HA 0.082 4.417 4.340 -0.009 0.000 0.199 19 R C 0.567 176.862 176.300 -0.008 0.000 0.958 19 R CA 0.573 56.642 56.100 -0.052 0.000 1.047 19 R CB 0.351 30.647 30.300 -0.006 0.000 0.955 19 R HN 0.238 nan 8.270 nan 0.000 0.481 20 K N -0.403 120.024 120.400 0.044 0.000 2.758 20 K HA 0.186 4.501 4.320 -0.009 0.000 0.208 20 K C 0.058 176.741 176.600 0.140 0.000 1.091 20 K CA 0.161 56.494 56.287 0.077 0.000 1.059 20 K CB 1.673 34.220 32.500 0.078 0.000 0.801 20 K HN 0.205 nan 8.250 nan 0.000 0.470 21 G N 1.207 110.093 108.800 0.142 0.000 2.132 21 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.228 21 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.228 21 G C 0.418 175.515 174.900 0.328 0.000 1.000 21 G CA 0.088 45.305 45.100 0.194 0.000 0.693 21 G HN 0.450 nan 8.290 nan 0.000 0.515 22 F N 0.421 120.513 119.950 0.237 0.000 2.095 22 F HA 0.058 4.583 4.527 -0.002 0.000 0.298 22 F C 2.338 178.423 175.800 0.475 0.000 1.104 22 F CA 2.308 60.528 58.000 0.366 0.000 1.232 22 F CB -0.205 38.930 39.000 0.225 0.000 0.987 22 F HN 0.213 nan 8.300 nan 0.000 0.475 23 L N -0.025 121.352 121.223 0.256 0.000 2.156 23 L HA -0.152 4.182 4.340 -0.009 0.000 0.208 23 L C 2.607 179.504 176.870 0.045 0.000 1.095 23 L CA 1.143 56.053 54.840 0.117 0.000 0.770 23 L CB -0.612 41.605 42.059 0.262 0.000 0.914 23 L HN 0.144 nan 8.230 nan 0.000 0.439 24 K N -0.238 120.227 120.400 0.108 0.000 1.985 24 K HA -0.265 4.049 4.320 -0.009 0.000 0.210 24 K C 2.079 178.726 176.600 0.077 0.000 1.047 24 K CA 1.982 58.317 56.287 0.079 0.000 0.932 24 K CB -0.381 32.181 32.500 0.104 0.000 0.716 24 K HN 0.241 nan 8.250 nan 0.000 0.439 25 W N 1.161 122.464 121.300 0.005 0.000 2.302 25 W HA -0.301 4.358 4.660 -0.002 0.000 0.320 25 W C 1.804 178.325 176.519 0.003 0.000 1.241 25 W CA 2.088 59.438 57.345 0.008 0.000 1.264 25 W CB -0.776 28.717 29.460 0.056 0.000 1.154 25 W HN 0.177 nan 8.180 nan 0.000 0.483 26 F N 0.584 120.240 119.950 -0.491 0.000 2.161 26 F HA -0.329 4.195 4.527 -0.004 0.000 0.300 26 F C 2.469 177.928 175.800 -0.568 0.000 1.089 26 F CA 1.671 59.180 58.000 -0.819 0.000 1.282 26 F CB -0.318 38.191 39.000 -0.817 0.000 1.010 26 F HN 0.042 nan 8.300 nan 0.000 0.485 27 M N 0.960 120.370 119.600 -0.315 0.000 2.132 27 M HA -0.231 4.243 4.480 -0.009 0.000 0.263 27 M C 2.117 178.285 176.300 -0.221 0.000 1.065 27 M CA 2.212 57.343 55.300 -0.282 0.000 1.122 27 M CB -0.395 32.098 32.600 -0.177 0.000 1.365 27 M HN 0.271 nan 8.290 nan 0.000 0.411 28 E N -1.168 118.899 120.200 -0.223 0.000 2.371 28 E HA -0.179 4.166 4.350 -0.009 0.000 0.194 28 E C 1.552 178.021 176.600 -0.219 0.000 1.012 28 E CA 1.021 57.316 56.400 -0.175 0.000 0.860 28 E CB -0.196 29.442 29.700 -0.104 0.000 0.811 28 E HN 0.552 nan 8.360 nan 0.000 0.502 29 E N 1.752 121.718 120.200 -0.389 0.000 2.140 29 E HA -0.009 4.336 4.350 -0.009 0.000 0.191 29 E C 0.081 176.588 176.600 -0.155 0.000 0.973 29 E CA 0.659 56.844 56.400 -0.358 0.000 0.829 29 E CB 0.040 29.258 29.700 -0.803 0.000 0.781 29 E HN 0.139 nan 8.360 nan 0.000 0.466 30 K N 0.553 120.880 120.400 -0.121 0.000 3.096 30 K HA -0.139 4.175 4.320 -0.009 0.000 0.266 30 K C -2.377 174.304 176.600 0.135 0.000 1.043 30 K CA 0.518 56.817 56.287 0.020 0.000 0.758 30 K CB -1.447 31.042 32.500 -0.019 0.000 1.260 30 K HN 0.351 nan 8.250 nan 0.000 0.481 31 P HA 0.003 nan 4.420 nan 0.000 0.272 31 P C 0.118 177.615 177.300 0.328 0.000 1.240 31 P CA -0.060 63.179 63.100 0.231 0.000 0.791 31 P CB 0.613 32.446 31.700 0.222 0.000 0.978 32 D N -0.029 120.520 120.400 0.247 0.000 2.162 32 D HA 0.059 4.694 4.640 -0.009 0.000 0.203 32 D C 0.665 177.164 176.300 0.331 0.000 0.967 32 D CA 1.405 55.545 54.000 0.233 0.000 0.840 32 D CB 0.314 41.193 40.800 0.131 0.000 0.972 32 D HN 0.350 nan 8.370 nan 0.000 0.482 33 I N 0.918 121.672 120.570 0.307 0.000 2.569 33 I HA 0.216 4.381 4.170 -0.009 0.000 0.290 33 I C -1.222 175.087 176.117 0.319 0.000 1.088 33 I CA -0.926 60.574 61.300 0.333 0.000 1.047 33 I CB 2.941 41.074 38.000 0.222 0.000 1.237 33 I HN -0.233 nan 8.210 nan 0.000 0.421 34 L N 6.795 128.204 121.223 0.309 0.000 2.325 34 L HA 0.590 4.924 4.340 -0.009 0.000 0.281 34 L C -1.027 175.992 176.870 0.248 0.000 1.004 34 L CA -0.059 54.903 54.840 0.202 0.000 0.823 34 L CB 1.183 43.161 42.059 -0.135 0.000 1.236 34 L HN 0.659 nan 8.230 nan 0.000 0.415 35 C N 5.927 125.370 119.300 0.239 0.000 2.295 35 C HA 0.626 5.081 4.460 -0.009 0.000 0.331 35 C C -0.070 174.994 174.990 0.123 0.000 1.280 35 C CA -0.847 58.277 59.018 0.176 0.000 1.746 35 C CB 0.156 28.001 27.740 0.175 0.000 2.328 35 C HN 0.679 nan 8.230 nan 0.000 0.521 36 L N 3.759 125.003 121.223 0.035 0.000 2.362 36 L HA 0.520 4.854 4.340 -0.009 0.000 0.275 36 L C -0.628 176.148 176.870 -0.158 0.000 0.998 36 L CA -0.367 54.443 54.840 -0.050 0.000 0.820 36 L CB 1.658 43.670 42.059 -0.079 0.000 1.270 36 L HN 0.627 nan 8.230 nan 0.000 0.415 37 Q N 1.293 120.943 119.800 -0.249 0.000 2.348 37 Q HA 0.397 4.731 4.340 -0.009 0.000 0.271 37 Q C -0.790 174.850 176.000 -0.601 0.000 1.067 37 Q CA -0.778 54.770 55.803 -0.425 0.000 0.839 37 Q CB 1.868 30.337 28.738 -0.447 0.000 1.354 37 Q HN 0.479 nan 8.270 nan 0.000 0.447 38 E N 1.554 121.279 120.200 -0.792 0.000 2.302 38 E HA -0.220 4.124 4.350 -0.009 0.000 0.186 38 E C -0.017 176.350 176.600 -0.388 0.000 1.444 38 E CA -0.318 55.669 56.400 -0.687 0.000 0.671 38 E CB -0.315 28.907 29.700 -0.797 0.000 1.122 38 E HN 0.605 nan 8.360 nan 0.000 0.366 39 I N 1.240 121.646 120.570 -0.274 0.000 2.252 39 I HA -0.174 3.990 4.170 -0.009 0.000 0.245 39 I C 1.509 177.543 176.117 -0.138 0.000 1.102 39 I CA 1.611 62.813 61.300 -0.163 0.000 1.385 39 I CB -0.788 37.198 38.000 -0.024 0.000 1.064 39 I HN 0.484 nan 8.210 nan 0.000 0.414 40 K N 0.733 121.054 120.400 -0.132 0.000 3.077 40 K HA -0.166 4.148 4.320 -0.009 0.000 0.264 40 K C -0.126 176.440 176.600 -0.057 0.000 1.008 40 K CA 0.469 56.704 56.287 -0.086 0.000 0.740 40 K CB -1.463 30.988 32.500 -0.083 0.000 1.273 40 K HN 0.503 nan 8.250 nan 0.000 0.477 41 A N -0.413 122.376 122.820 -0.052 0.000 2.589 41 A HA 0.735 5.050 4.320 -0.009 0.000 0.296 41 A C -0.974 176.569 177.584 -0.069 0.000 1.062 41 A CA -0.199 51.801 52.037 -0.062 0.000 0.686 41 A CB 1.491 20.440 19.000 -0.086 0.000 1.282 41 A HN 0.369 nan 8.150 nan 0.000 0.404 42 A N 2.957 125.730 122.820 -0.079 0.000 2.404 42 A HA 0.611 4.925 4.320 -0.009 0.000 0.273 42 A C -1.554 175.924 177.584 -0.176 0.000 1.144 42 A CA -1.207 50.775 52.037 -0.093 0.000 0.806 42 A CB -0.306 18.652 19.000 -0.069 0.000 1.080 42 A HN 0.511 nan 8.150 nan 0.000 0.509 43 P HA -0.207 nan 4.420 nan 0.000 0.215 43 P C 1.259 178.338 177.300 -0.368 0.000 1.163 43 P CA 1.475 64.279 63.100 -0.493 0.000 0.894 43 P CB 0.359 31.810 31.700 -0.415 0.000 0.791 44 E N -0.435 119.637 120.200 -0.213 0.000 2.208 44 E HA -0.119 4.225 4.350 -0.009 0.000 0.193 44 E C 0.821 177.344 176.600 -0.128 0.000 0.988 44 E CA 0.857 57.166 56.400 -0.152 0.000 0.828 44 E CB -0.619 29.024 29.700 -0.095 0.000 0.763 44 E HN 0.331 nan 8.360 nan 0.000 0.478 45 Q N 0.322 120.047 119.800 -0.125 0.000 3.091 45 Q HA 0.326 4.660 4.340 -0.009 0.000 0.301 45 Q C -0.806 175.120 176.000 -0.123 0.000 1.337 45 Q CA -0.096 55.647 55.803 -0.100 0.000 1.083 45 Q CB 0.364 29.058 28.738 -0.073 0.000 1.477 45 Q HN 0.137 nan 8.270 nan 0.000 0.537 46 L N 1.635 122.771 121.223 -0.145 0.000 2.409 46 L HA 0.525 4.860 4.340 -0.009 0.000 0.262 46 L C -2.194 174.607 176.870 -0.115 0.000 0.992 46 L CA -2.389 52.355 54.840 -0.159 0.000 0.817 46 L CB 2.375 44.283 42.059 -0.252 0.000 1.350 46 L HN 0.253 nan 8.230 nan 0.000 0.411 47 P HA -0.001 nan 4.420 nan 0.000 0.261 47 P C 0.143 177.423 177.300 -0.033 0.000 1.183 47 P CA -0.179 62.885 63.100 -0.060 0.000 0.761 47 P CB 0.457 32.110 31.700 -0.078 0.000 0.785 48 R N 4.410 124.915 120.500 0.008 0.000 2.200 48 R HA -0.183 4.151 4.340 -0.009 0.000 0.234 48 R C 1.556 177.940 176.300 0.141 0.000 1.127 48 R CA 1.693 57.821 56.100 0.048 0.000 0.989 48 R CB -0.452 29.867 30.300 0.031 0.000 0.869 48 R HN 0.426 nan 8.270 nan 0.000 0.459 49 K N 0.342 120.826 120.400 0.141 0.000 2.288 49 K HA -0.056 4.258 4.320 -0.009 0.000 0.201 49 K C 1.852 178.570 176.600 0.195 0.000 1.048 49 K CA 1.115 57.530 56.287 0.212 0.000 0.956 49 K CB -0.074 32.544 32.500 0.197 0.000 0.746 49 K HN 0.292 nan 8.250 nan 0.000 0.461 50 L N 0.513 121.803 121.223 0.112 0.000 2.416 50 L HA 0.153 4.488 4.340 -0.009 0.000 0.216 50 L C 2.704 179.781 176.870 0.345 0.000 1.098 50 L CA 0.231 55.176 54.840 0.175 0.000 0.840 50 L CB 0.051 42.069 42.059 -0.069 0.000 0.981 50 L HN 0.190 nan 8.230 nan 0.000 0.462 51 R N -0.862 119.776 120.500 0.231 0.000 2.075 51 R HA -0.137 4.198 4.340 -0.009 0.000 0.226 51 R C 0.523 177.056 176.300 0.388 0.000 1.114 51 R CA 0.597 56.870 56.100 0.289 0.000 0.972 51 R CB 0.038 30.362 30.300 0.039 0.000 0.869 51 R HN 0.311 nan 8.270 nan 0.000 0.437 52 H N 0.053 119.264 119.070 0.234 0.000 2.594 52 H HA 0.361 4.912 4.556 -0.009 0.000 0.304 52 H C -1.493 173.996 175.328 0.267 0.000 1.068 52 H CA -0.550 55.632 56.048 0.224 0.000 1.308 52 H CB 0.986 30.825 29.762 0.129 0.000 1.409 52 H HN -0.155 nan 8.280 nan 0.000 0.460 53 V N 5.330 125.160 119.914 -0.140 0.000 2.487 53 V HA 0.146 4.261 4.120 -0.009 0.000 0.298 53 V C -0.054 175.901 176.094 -0.232 0.000 1.028 53 V CA -1.134 61.016 62.300 -0.249 0.000 0.860 53 V CB 1.614 33.398 31.823 -0.065 0.000 0.991 53 V HN 0.813 nan 8.190 nan 0.000 0.427 54 E N 2.807 122.818 120.200 -0.314 0.000 2.480 54 E HA 0.249 4.593 4.350 -0.009 0.000 0.258 54 E C 1.239 177.825 176.600 -0.023 0.000 0.984 54 E CA 1.357 57.715 56.400 -0.069 0.000 0.930 54 E CB 0.766 30.456 29.700 -0.017 0.000 0.936 54 E HN 1.126 nan 8.360 nan 0.000 0.466 55 G N 3.351 112.130 108.800 -0.037 0.000 2.213 55 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.236 55 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.236 55 G C -0.278 174.418 174.900 -0.340 0.000 0.991 55 G CA -0.027 44.943 45.100 -0.216 0.000 0.629 55 G HN 0.438 nan 8.290 nan 0.000 0.517 56 Y N 0.821 121.169 120.300 0.080 0.000 2.429 56 Y HA 0.762 5.303 4.550 -0.014 0.000 0.342 56 Y C 0.704 176.707 175.900 0.172 0.000 1.004 56 Y CA -1.149 57.066 58.100 0.192 0.000 1.075 56 Y CB 1.177 39.847 38.460 0.350 0.000 1.214 56 Y HN -0.043 nan 8.280 nan 0.000 0.455 57 R N 1.595 122.269 120.500 0.289 0.000 2.349 57 R HA 0.465 4.800 4.340 -0.009 0.000 0.299 57 R C -0.414 175.811 176.300 -0.124 0.000 1.027 57 R CA -0.393 55.734 56.100 0.045 0.000 0.958 57 R CB 1.464 31.794 30.300 0.048 0.000 1.047 57 R HN 0.835 nan 8.270 nan 0.000 0.468 58 S N 1.810 117.234 115.700 -0.460 0.000 2.568 58 S HA 0.754 5.219 4.470 -0.009 0.000 0.302 58 S C -0.712 173.320 174.600 -0.947 0.000 1.082 58 S CA -0.743 57.053 58.200 -0.673 0.000 1.009 58 S CB 1.270 64.057 63.200 -0.688 0.000 1.069 58 S HN 0.380 nan 8.310 nan 0.000 0.500 59 F N 1.045 120.818 119.950 -0.295 0.000 2.579 59 F HA 0.541 5.063 4.527 -0.009 0.000 0.325 59 F C -1.014 174.592 175.800 -0.324 0.000 1.162 59 F CA -0.834 57.072 58.000 -0.158 0.000 0.946 59 F CB 1.246 40.185 39.000 -0.100 0.000 1.211 59 F HN 0.505 nan 8.300 nan 0.000 0.447 60 F N 1.098 121.059 119.950 0.019 0.000 2.421 60 F HA 0.571 5.092 4.527 -0.010 0.000 0.337 60 F C 0.437 176.236 175.800 -0.001 0.000 1.105 60 F CA -0.640 57.346 58.000 -0.022 0.000 1.049 60 F CB 2.128 41.092 39.000 -0.061 0.000 1.139 60 F HN 0.237 nan 8.300 nan 0.000 0.479 61 T N 4.808 119.433 114.554 0.117 0.000 3.241 61 T HA 0.268 4.612 4.350 -0.009 0.000 0.387 61 T C -2.674 172.056 174.700 0.050 0.000 1.451 61 T CA -1.299 60.835 62.100 0.057 0.000 1.363 61 T CB 0.596 69.460 68.868 -0.006 0.000 1.074 61 T HN 0.204 nan 8.240 nan 0.000 0.598 62 P HA 0.438 nan 4.420 nan 0.000 0.274 62 P C -0.225 177.095 177.300 0.033 0.000 1.237 62 P CA -0.482 62.644 63.100 0.043 0.000 0.793 62 P CB 0.748 32.470 31.700 0.036 0.000 0.977 63 A N 1.564 124.409 122.820 0.042 0.000 2.406 63 A HA 0.070 4.385 4.320 -0.009 0.000 0.243 63 A C 1.481 179.105 177.584 0.066 0.000 1.082 63 A CA -0.070 52.017 52.037 0.083 0.000 0.786 63 A CB -0.331 18.782 19.000 0.188 0.000 1.029 63 A HN 0.690 nan 8.150 nan 0.000 0.495 64 E N 0.586 120.820 120.200 0.056 0.000 2.208 64 E HA -0.116 4.228 4.350 -0.009 0.000 0.193 64 E C 0.982 177.595 176.600 0.022 0.000 0.988 64 E CA 0.658 57.074 56.400 0.026 0.000 0.828 64 E CB -0.088 29.617 29.700 0.009 0.000 0.763 64 E HN 0.584 nan 8.360 nan 0.000 0.478 65 R N 2.807 123.332 120.500 0.042 0.000 2.296 65 R HA 0.029 4.363 4.340 -0.009 0.000 0.323 65 R C -0.332 176.008 176.300 0.067 0.000 1.067 65 R CA -0.445 55.669 56.100 0.023 0.000 0.946 65 R CB 0.512 30.784 30.300 -0.047 0.000 0.991 65 R HN 0.072 nan 8.270 nan 0.000 0.448 66 K N 3.823 124.240 120.400 0.028 0.000 2.436 66 K HA 0.178 4.493 4.320 -0.009 0.000 0.282 66 K C 0.397 177.025 176.600 0.047 0.000 1.044 66 K CA 0.348 56.651 56.287 0.026 0.000 1.028 66 K CB 0.654 33.154 32.500 0.001 0.000 0.919 66 K HN 0.816 nan 8.250 nan 0.000 0.474 67 G N 2.153 110.982 108.800 0.048 0.000 2.132 67 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.234 67 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.234 67 G C -0.850 174.110 174.900 0.100 0.000 0.989 67 G CA 0.396 45.522 45.100 0.044 0.000 0.676 67 G HN 0.798 nan 8.290 nan 0.000 0.522 68 Y N 0.628 120.914 120.300 -0.024 0.000 2.376 68 Y HA 0.602 5.147 4.550 -0.008 0.000 0.340 68 Y C 0.750 176.652 175.900 0.003 0.000 0.965 68 Y CA 0.399 58.489 58.100 -0.016 0.000 1.078 68 Y CB 1.790 40.234 38.460 -0.026 0.000 1.193 68 Y HN 1.156 nan 8.280 nan 0.000 0.452 69 S N 3.481 118.811 115.700 -0.617 0.000 3.762 69 S HA -0.012 4.453 4.470 -0.009 0.000 0.627 69 S C 0.158 174.615 174.600 -0.237 0.000 2.389 69 S CA 2.099 60.009 58.200 -0.482 0.000 3.978 69 S CB -1.859 60.907 63.200 -0.724 0.000 0.234 69 S HN 2.798 nan 8.310 nan 0.000 0.960 70 G N -0.807 107.914 108.800 -0.133 0.000 2.719 70 G HA2 0.393 4.348 3.960 -0.009 0.000 0.686 70 G HA3 0.393 4.348 3.960 -0.009 0.000 0.686 70 G C -0.299 174.526 174.900 -0.125 0.000 1.201 70 G CA -0.030 45.022 45.100 -0.080 0.000 0.768 70 G HN 2.111 nan 8.290 nan 0.000 0.629 71 V N -1.002 118.861 119.914 -0.085 0.000 3.141 71 V HA 1.121 5.236 4.120 -0.009 0.000 0.312 71 V C 0.402 176.407 176.094 -0.149 0.000 1.157 71 V CA -0.141 62.082 62.300 -0.129 0.000 1.041 71 V CB 1.464 33.223 31.823 -0.107 0.000 1.071 71 V HN 2.894 nan 8.190 nan 0.000 0.441 72 A N 2.304 124.989 122.820 -0.224 0.000 2.610 72 A HA 0.923 5.237 4.320 -0.009 0.000 0.291 72 A C -1.139 176.290 177.584 -0.258 0.000 1.086 72 A CA -0.520 51.251 52.037 -0.443 0.000 0.677 72 A CB 2.176 20.599 19.000 -0.962 0.000 1.278 72 A HN 1.497 nan 8.150 nan 0.000 0.414 73 M N 1.127 120.556 119.600 -0.285 0.000 2.277 73 M HA 0.591 5.066 4.480 -0.009 0.000 0.282 73 M C -2.298 173.991 176.300 -0.018 0.000 1.074 73 M CA -0.312 54.997 55.300 0.015 0.000 0.954 73 M CB 1.618 34.324 32.600 0.177 0.000 1.672 73 M HN 0.745 nan 8.290 nan 0.000 0.471 74 Y N 1.574 121.975 120.300 0.168 0.000 2.409 74 Y HA 0.743 5.290 4.550 -0.005 0.000 0.339 74 Y C 0.204 176.388 175.900 0.473 0.000 1.033 74 Y CA -0.413 57.857 58.100 0.283 0.000 1.094 74 Y CB 2.284 40.854 38.460 0.183 0.000 1.210 74 Y HN 0.605 nan 8.280 nan 0.000 0.456 75 T N 1.822 116.828 114.554 0.753 0.000 3.012 75 T HA 0.273 4.618 4.350 -0.009 0.000 0.330 75 T C 0.177 175.163 174.700 0.477 0.000 1.321 75 T CA -0.803 61.685 62.100 0.647 0.000 1.067 75 T CB 1.066 70.306 68.868 0.619 0.000 1.235 75 T HN 0.750 nan 8.240 nan 0.000 0.479 76 K N 1.723 122.272 120.400 0.247 0.000 2.116 76 K HA 0.168 4.483 4.320 -0.009 0.000 0.203 76 K C 0.475 177.141 176.600 0.110 0.000 1.052 76 K CA 0.797 57.087 56.287 0.005 0.000 0.952 76 K CB 0.236 32.658 32.500 -0.130 0.000 0.729 76 K HN 0.340 nan 8.250 nan 0.000 0.446 77 V N 4.471 124.496 119.914 0.184 0.000 2.398 77 V HA 0.178 4.292 4.120 -0.009 0.000 0.286 77 V C -2.223 174.100 176.094 0.382 0.000 1.026 77 V CA -2.159 60.275 62.300 0.223 0.000 0.868 77 V CB 1.359 33.289 31.823 0.179 0.000 0.982 77 V HN 0.114 nan 8.190 nan 0.000 0.443 78 P HA 0.306 nan 4.420 nan 0.000 0.274 78 P C -2.724 174.682 177.300 0.177 0.000 1.231 78 P CA -1.496 61.811 63.100 0.344 0.000 0.790 78 P CB 0.315 32.183 31.700 0.280 0.000 0.951 79 P HA 0.066 nan 4.420 nan 0.000 0.276 79 P C 1.037 178.154 177.300 -0.306 0.000 1.252 79 P CA -0.253 62.499 63.100 -0.580 0.000 0.802 79 P CB 0.406 31.444 31.700 -1.102 0.000 1.035 80 S N 0.088 115.630 115.700 -0.263 0.000 2.402 80 S HA -0.007 4.457 4.470 -0.009 0.000 0.229 80 S C 0.812 175.309 174.600 -0.172 0.000 1.021 80 S CA 0.996 59.102 58.200 -0.156 0.000 0.974 80 S CB -0.788 62.345 63.200 -0.113 0.000 0.800 80 S HN 0.796 nan 8.310 nan 0.000 0.484 81 S N -0.714 114.833 115.700 -0.256 0.000 2.636 81 S HA 0.694 5.158 4.470 -0.009 0.000 0.266 81 S C -1.735 172.655 174.600 -0.350 0.000 1.147 81 S CA -1.217 56.827 58.200 -0.260 0.000 0.815 81 S CB 0.691 63.793 63.200 -0.162 0.000 1.119 81 S HN 0.192 nan 8.310 nan 0.000 0.470 82 L N 0.595 121.622 121.223 -0.326 0.000 2.354 82 L HA 0.703 5.037 4.340 -0.009 0.000 0.269 82 L C 0.170 176.916 176.870 -0.205 0.000 1.005 82 L CA -0.621 54.030 54.840 -0.315 0.000 0.819 82 L CB 1.694 43.528 42.059 -0.375 0.000 1.311 82 L HN 0.683 nan 8.230 nan 0.000 0.423 83 R N 0.979 121.364 120.500 -0.190 0.000 2.460 83 R HA 0.391 4.725 4.340 -0.009 0.000 0.303 83 R C -0.337 175.873 176.300 -0.150 0.000 0.968 83 R CA -0.464 55.550 56.100 -0.143 0.000 0.889 83 R CB 1.587 31.810 30.300 -0.128 0.000 1.123 83 R HN 0.673 nan 8.270 nan 0.000 0.455 84 E N 0.884 121.011 120.200 -0.121 0.000 2.496 84 E HA 0.209 4.554 4.350 -0.009 0.000 0.200 84 E C 0.181 176.686 176.600 -0.158 0.000 1.016 84 E CA -0.384 55.941 56.400 -0.124 0.000 0.962 84 E CB 1.382 31.036 29.700 -0.076 0.000 1.071 84 E HN 0.773 nan 8.360 nan 0.000 0.457 85 G N -0.550 108.132 108.800 -0.196 0.000 2.495 85 G HA2 0.252 4.206 3.960 -0.009 0.000 0.294 85 G HA3 0.252 4.206 3.960 -0.009 0.000 0.294 85 G C -0.632 174.144 174.900 -0.208 0.000 1.397 85 G CA -0.830 44.113 45.100 -0.261 0.000 0.790 85 G HN 0.106 nan 8.290 nan 0.000 0.486 86 F N 0.383 120.319 119.950 -0.024 0.000 2.746 86 F HA 0.348 4.869 4.527 -0.009 0.000 0.297 86 F C 2.029 177.827 175.800 -0.004 0.000 1.113 86 F CA 0.546 58.529 58.000 -0.027 0.000 1.367 86 F CB 0.998 39.949 39.000 -0.083 0.000 1.111 86 F HN 0.952 nan 8.300 nan 0.000 0.590 87 G N 1.020 109.907 108.800 0.145 0.000 2.130 87 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.216 87 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.216 87 G C -0.458 174.500 174.900 0.096 0.000 0.999 87 G CA -0.071 45.084 45.100 0.091 0.000 0.686 87 G HN 0.128 nan 8.290 nan 0.000 0.515 88 V N 0.071 120.069 119.914 0.140 0.000 2.380 88 V HA 0.426 4.541 4.120 -0.009 0.000 0.286 88 V C 1.028 177.148 176.094 0.044 0.000 1.015 88 V CA -0.616 61.747 62.300 0.105 0.000 0.834 88 V CB 1.571 33.537 31.823 0.239 0.000 1.009 88 V HN 0.260 nan 8.190 nan 0.000 0.428 89 E N 3.295 123.485 120.200 -0.015 0.000 2.418 89 E HA -0.138 4.207 4.350 -0.009 0.000 0.197 89 E C 2.028 178.605 176.600 -0.038 0.000 1.026 89 E CA 0.618 57.008 56.400 -0.017 0.000 0.862 89 E CB 0.280 29.970 29.700 -0.017 0.000 0.799 89 E HN 0.758 nan 8.360 nan 0.000 0.518 90 R N -0.287 120.129 120.500 -0.140 0.000 2.115 90 R HA -0.076 4.259 4.340 -0.009 0.000 0.230 90 R C 1.713 178.000 176.300 -0.022 0.000 1.111 90 R CA 1.167 57.170 56.100 -0.162 0.000 0.976 90 R CB -0.581 29.518 30.300 -0.335 0.000 0.870 90 R HN 0.119 nan 8.270 nan 0.000 0.445 91 F N 1.179 121.225 119.950 0.161 0.000 2.664 91 F HA 0.099 4.621 4.527 -0.009 0.000 0.296 91 F C 0.935 176.792 175.800 0.095 0.000 1.125 91 F CA 0.032 58.129 58.000 0.161 0.000 1.444 91 F CB 0.318 39.255 39.000 -0.105 0.000 1.114 91 F HN -0.029 nan 8.300 nan 0.000 0.576 92 D N -1.127 119.362 120.400 0.148 0.000 2.369 92 D HA 0.013 4.648 4.640 -0.009 0.000 0.211 92 D C 1.664 177.987 176.300 0.039 0.000 1.077 92 D CA 0.691 54.711 54.000 0.034 0.000 0.842 92 D CB -0.087 40.708 40.800 -0.008 0.000 0.947 92 D HN 0.181 nan 8.370 nan 0.000 0.509 93 T N -2.789 111.810 114.554 0.074 0.000 3.092 93 T HA 0.204 4.549 4.350 -0.009 0.000 0.258 93 T C 1.112 175.860 174.700 0.080 0.000 1.031 93 T CA -0.223 61.908 62.100 0.052 0.000 0.925 93 T CB 0.326 69.210 68.868 0.027 0.000 1.036 93 T HN -0.030 nan 8.240 nan 0.000 0.544 94 E N 1.153 121.423 120.200 0.117 0.000 2.481 94 E HA 0.306 4.651 4.350 -0.009 0.000 0.198 94 E C 1.087 177.727 176.600 0.067 0.000 1.027 94 E CA -0.031 56.456 56.400 0.145 0.000 0.900 94 E CB 0.393 30.198 29.700 0.175 0.000 0.993 94 E HN 0.629 nan 8.360 nan 0.000 0.482 95 G N 2.512 111.335 108.800 0.037 0.000 2.248 95 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.263 95 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.263 95 G C 0.587 175.478 174.900 -0.016 0.000 1.082 95 G CA 0.254 45.355 45.100 0.001 0.000 0.863 95 G HN 0.229 nan 8.290 nan 0.000 0.495 96 R N -1.194 119.289 120.500 -0.029 0.000 2.419 96 R HA 0.385 4.719 4.340 -0.009 0.000 0.235 96 R C 0.573 176.802 176.300 -0.118 0.000 0.899 96 R CA 0.251 56.309 56.100 -0.070 0.000 1.048 96 R CB 0.875 31.086 30.300 -0.148 0.000 1.182 96 R HN 0.473 nan 8.270 nan 0.000 0.544 97 I N 1.134 121.617 120.570 -0.145 0.000 2.447 97 I HA 0.269 4.434 4.170 -0.009 0.000 0.287 97 I C -0.884 175.125 176.117 -0.181 0.000 1.023 97 I CA -0.538 60.617 61.300 -0.242 0.000 1.083 97 I CB 2.161 39.849 38.000 -0.519 0.000 1.245 97 I HN -0.169 nan 8.210 nan 0.000 0.434 98 Q N 6.721 126.431 119.800 -0.149 0.000 2.275 98 Q HA 0.592 4.927 4.340 -0.009 0.000 0.266 98 Q C -1.258 174.645 176.000 -0.160 0.000 1.002 98 Q CA -0.520 55.201 55.803 -0.136 0.000 0.761 98 Q CB 3.187 31.873 28.738 -0.086 0.000 1.255 98 Q HN 0.582 nan 8.270 nan 0.000 0.446 99 I N 2.127 122.554 120.570 -0.238 0.000 2.390 99 I HA 0.529 4.694 4.170 -0.009 0.000 0.283 99 I C -0.339 175.600 176.117 -0.296 0.000 1.016 99 I CA -0.549 60.535 61.300 -0.359 0.000 1.151 99 I CB 1.552 39.241 38.000 -0.519 0.000 1.293 99 I HN 0.492 nan 8.210 nan 0.000 0.458 100 A N 4.359 127.031 122.820 -0.247 0.000 2.292 100 A HA 0.459 4.774 4.320 -0.009 0.000 0.319 100 A C -0.645 176.682 177.584 -0.427 0.000 1.206 100 A CA -0.494 51.305 52.037 -0.396 0.000 0.835 100 A CB 0.831 19.558 19.000 -0.455 0.000 1.164 100 A HN 0.623 nan 8.150 nan 0.000 0.505 101 D N 2.394 122.485 120.400 -0.515 0.000 2.428 101 D HA 0.314 4.949 4.640 -0.009 0.000 0.221 101 D C -0.729 175.260 176.300 -0.519 0.000 1.123 101 D CA -0.057 53.712 54.000 -0.384 0.000 0.869 101 D CB -0.058 40.591 40.800 -0.252 0.000 1.032 101 D HN 0.385 nan 8.370 nan 0.000 0.506 102 F N 2.554 122.299 119.950 -0.342 0.000 2.713 102 F HA 0.102 4.624 4.527 -0.008 0.000 0.294 102 F C 1.643 177.185 175.800 -0.430 0.000 1.152 102 F CA -0.467 57.252 58.000 -0.469 0.000 1.385 102 F CB 0.282 38.775 39.000 -0.844 0.000 0.981 102 F HN 0.343 nan 8.300 nan 0.000 0.514 103 D N 0.461 120.779 120.400 -0.137 0.000 4.365 103 D HA -0.303 4.332 4.640 -0.009 0.000 0.198 103 D C 1.288 177.567 176.300 -0.035 0.000 0.997 103 D CA 2.185 56.149 54.000 -0.059 0.000 2.182 103 D CB -0.990 39.806 40.800 -0.006 0.000 1.147 103 D HN 0.223 nan 8.370 nan 0.000 0.409 104 D N 0.269 120.660 120.400 -0.016 0.000 2.218 104 D HA 0.070 4.705 4.640 -0.009 0.000 0.204 104 D C 1.127 177.530 176.300 0.173 0.000 0.976 104 D CA 1.574 55.666 54.000 0.154 0.000 0.853 104 D CB -0.084 40.934 40.800 0.364 0.000 0.939 104 D HN 0.511 nan 8.370 nan 0.000 0.481 105 F N -2.256 117.734 119.950 0.066 0.000 2.741 105 F HA 0.444 4.964 4.527 -0.010 0.000 0.311 105 F C -1.534 174.335 175.800 0.116 0.000 1.149 105 F CA -1.425 56.559 58.000 -0.027 0.000 0.930 105 F CB 0.820 39.706 39.000 -0.189 0.000 1.312 105 F HN -0.398 nan 8.300 nan 0.000 0.450 106 L N 2.696 124.130 121.223 0.351 0.000 2.312 106 L HA 0.507 4.841 4.340 -0.009 0.000 0.281 106 L C -0.884 176.368 176.870 0.638 0.000 1.070 106 L CA -1.042 53.997 54.840 0.332 0.000 0.805 106 L CB 1.565 43.779 42.059 0.259 0.000 1.174 106 L HN 0.622 nan 8.230 nan 0.000 0.434 107 L N 4.299 125.861 121.223 0.565 0.000 2.277 107 L HA 0.359 4.694 4.340 -0.009 0.000 0.284 107 L C -0.966 176.117 176.870 0.354 0.000 1.028 107 L CA -0.080 55.130 54.840 0.617 0.000 0.835 107 L CB 0.363 42.894 42.059 0.788 0.000 1.215 107 L HN 0.224 nan 8.230 nan 0.000 0.425 108 Y N 3.797 124.286 120.300 0.316 0.000 2.486 108 Y HA 0.290 4.835 4.550 -0.009 0.000 0.348 108 Y C 0.575 176.574 175.900 0.165 0.000 1.000 108 Y CA -0.192 58.050 58.100 0.237 0.000 1.253 108 Y CB 0.342 38.992 38.460 0.317 0.000 1.140 108 Y HN 0.617 nan 8.280 nan 0.000 0.526 109 N N 4.826 123.632 118.700 0.176 0.000 2.546 109 N HA 0.345 5.080 4.740 -0.009 0.000 0.238 109 N C -1.674 173.816 175.510 -0.033 0.000 0.984 109 N CA -0.264 52.834 53.050 0.081 0.000 0.935 109 N CB 0.216 38.744 38.487 0.068 0.000 1.122 109 N HN 0.386 nan 8.380 nan 0.000 0.510 110 I N 2.996 123.495 120.570 -0.118 0.000 2.498 110 I HA 0.204 4.368 4.170 -0.009 0.000 0.290 110 I C -0.990 174.912 176.117 -0.358 0.000 1.032 110 I CA -0.862 60.215 61.300 -0.371 0.000 1.073 110 I CB 1.171 38.660 38.000 -0.852 0.000 1.251 110 I HN 0.444 nan 8.210 nan 0.000 0.426 111 Y N 7.051 127.055 120.300 -0.493 0.000 2.676 111 Y HA 0.460 5.006 4.550 -0.008 0.000 0.338 111 Y C -0.755 174.770 175.900 -0.625 0.000 1.057 111 Y CA -1.581 56.258 58.100 -0.435 0.000 1.314 111 Y CB 0.081 38.334 38.460 -0.345 0.000 1.164 111 Y HN 0.298 nan 8.280 nan 0.000 0.509 112 F N 7.187 126.818 119.950 -0.532 0.000 2.471 112 F HA 0.289 4.810 4.527 -0.009 0.000 0.353 112 F C -1.688 173.575 175.800 -0.896 0.000 1.113 112 F CA -1.813 55.707 58.000 -0.800 0.000 1.262 112 F CB 0.251 38.934 39.000 -0.527 0.000 1.146 112 F HN 0.451 nan 8.300 nan 0.000 0.578 113 P HA -0.021 nan 4.420 nan 0.000 0.271 113 P C -0.763 176.300 177.300 -0.396 0.000 1.216 113 P CA -0.234 62.515 63.100 -0.586 0.000 0.771 113 P CB 0.461 31.961 31.700 -0.334 0.000 0.864 114 N N 2.118 120.620 118.700 -0.330 0.000 2.452 114 N HA 0.141 4.876 4.740 -0.009 0.000 0.266 114 N C 0.888 176.296 175.510 -0.171 0.000 1.175 114 N CA 0.248 53.161 53.050 -0.229 0.000 0.945 114 N CB -0.112 38.259 38.487 -0.193 0.000 1.063 114 N HN 0.469 nan 8.380 nan 0.000 0.472 115 G N 2.995 111.704 108.800 -0.152 0.000 3.702 115 G HA2 0.051 4.006 3.960 -0.009 0.000 0.288 115 G HA3 0.051 4.006 3.960 -0.009 0.000 0.288 115 G C 0.828 175.686 174.900 -0.070 0.000 1.193 115 G CA -0.278 44.763 45.100 -0.099 0.000 0.952 115 G HN 0.567 nan 8.290 nan 0.000 0.544 116 K N -0.361 119.989 120.400 -0.083 0.000 2.284 116 K HA 0.193 4.508 4.320 -0.009 0.000 0.198 116 K C 2.084 178.662 176.600 -0.037 0.000 1.048 116 K CA 0.027 56.278 56.287 -0.059 0.000 0.987 116 K CB 0.074 32.521 32.500 -0.088 0.000 0.800 116 K HN 0.351 nan 8.250 nan 0.000 0.486 117 M N 1.123 120.697 119.600 -0.043 0.000 2.229 117 M HA -0.109 4.366 4.480 -0.009 0.000 0.264 117 M C 0.124 176.409 176.300 -0.026 0.000 1.063 117 M CA 1.142 56.423 55.300 -0.032 0.000 1.114 117 M CB 0.387 32.964 32.600 -0.038 0.000 1.387 117 M HN 0.019 nan 8.290 nan 0.000 0.420 118 S N -2.250 113.434 115.700 -0.027 0.000 2.643 118 S HA 0.265 4.729 4.470 -0.009 0.000 0.270 118 S C 0.003 174.596 174.600 -0.010 0.000 1.166 118 S CA -0.916 57.273 58.200 -0.019 0.000 0.815 118 S CB 1.244 64.428 63.200 -0.026 0.000 1.139 118 S HN 0.159 nan 8.310 nan 0.000 0.472 119 E N 0.808 121.006 120.200 -0.003 0.000 2.208 119 E HA -0.057 4.288 4.350 -0.009 0.000 0.193 119 E C 1.713 178.320 176.600 0.011 0.000 0.988 119 E CA 1.623 58.026 56.400 0.006 0.000 0.828 119 E CB -0.097 29.608 29.700 0.008 0.000 0.763 119 E HN 0.779 nan 8.360 nan 0.000 0.478 120 E N -0.520 119.684 120.200 0.006 0.000 2.076 120 E HA -0.116 4.229 4.350 -0.009 0.000 0.190 120 E C 1.872 178.498 176.600 0.043 0.000 0.979 120 E CA 0.575 56.986 56.400 0.019 0.000 0.807 120 E CB -0.089 29.609 29.700 -0.002 0.000 0.761 120 E HN -0.066 nan 8.360 nan 0.000 0.454 121 R N 0.697 121.202 120.500 0.009 0.000 2.115 121 R HA 0.037 4.372 4.340 -0.009 0.000 0.230 121 R C 2.319 178.642 176.300 0.037 0.000 1.111 121 R CA 0.692 56.800 56.100 0.013 0.000 0.976 121 R CB -0.938 29.332 30.300 -0.049 0.000 0.870 121 R HN 0.359 nan 8.270 nan 0.000 0.445 122 L N 1.083 122.310 121.223 0.006 0.000 2.093 122 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 122 L C 2.213 179.081 176.870 -0.004 0.000 1.085 122 L CA 1.648 56.479 54.840 -0.016 0.000 0.755 122 L CB -0.326 41.729 42.059 -0.007 0.000 0.904 122 L HN 0.155 nan 8.230 nan 0.000 0.435 123 K N -0.978 119.445 120.400 0.038 0.000 2.025 123 K HA -0.272 4.042 4.320 -0.009 0.000 0.207 123 K C 2.202 178.856 176.600 0.089 0.000 1.049 123 K CA 1.724 58.043 56.287 0.053 0.000 0.933 123 K CB -0.418 32.121 32.500 0.065 0.000 0.714 123 K HN 0.250 nan 8.250 nan 0.000 0.438 124 Y N 1.966 122.281 120.300 0.025 0.000 2.114 124 Y HA -0.317 4.227 4.550 -0.009 0.000 0.282 124 Y C 2.356 178.299 175.900 0.071 0.000 1.165 124 Y CA 2.335 60.502 58.100 0.111 0.000 1.148 124 Y CB -0.158 38.343 38.460 0.068 0.000 0.972 124 Y HN 0.027 nan 8.280 nan 0.000 0.504 125 K N -0.343 120.043 120.400 -0.024 0.000 2.032 125 K HA -0.194 4.120 4.320 -0.009 0.000 0.209 125 K C 1.905 178.189 176.600 -0.527 0.000 1.048 125 K CA 1.773 57.857 56.287 -0.337 0.000 0.927 125 K CB -0.338 31.946 32.500 -0.360 0.000 0.712 125 K HN 0.317 nan 8.250 nan 0.000 0.441 126 L N 1.389 122.425 121.223 -0.312 0.000 2.093 126 L HA -0.101 4.234 4.340 -0.009 0.000 0.208 126 L C 2.128 178.874 176.870 -0.206 0.000 1.085 126 L CA 1.677 56.377 54.840 -0.234 0.000 0.755 126 L CB -0.946 41.069 42.059 -0.073 0.000 0.904 126 L HN 0.323 nan 8.230 nan 0.000 0.435 127 E N -0.962 119.149 120.200 -0.148 0.000 2.072 127 E HA -0.242 4.103 4.350 -0.009 0.000 0.191 127 E C 2.079 178.368 176.600 -0.518 0.000 0.985 127 E CA 0.911 57.243 56.400 -0.114 0.000 0.801 127 E CB -0.160 29.642 29.700 0.170 0.000 0.750 127 E HN 0.284 nan 8.360 nan 0.000 0.452 128 F N 0.504 119.911 119.950 -0.905 0.000 2.091 128 F HA -0.303 4.218 4.527 -0.009 0.000 0.299 128 F C 1.936 177.365 175.800 -0.617 0.000 1.103 128 F CA 1.629 58.919 58.000 -1.185 0.000 1.228 128 F CB -0.204 38.311 39.000 -0.809 0.000 0.984 128 F HN 0.102 nan 8.300 nan 0.000 0.477 129 Y N 0.047 120.081 120.300 -0.444 0.000 2.165 129 Y HA -0.305 4.239 4.550 -0.009 0.000 0.286 129 Y C 2.348 177.918 175.900 -0.550 0.000 1.155 129 Y CA 0.762 58.370 58.100 -0.819 0.000 1.164 129 Y CB -0.231 37.233 38.460 -1.661 0.000 0.978 129 Y HN 0.093 nan 8.280 nan 0.000 0.513 130 D N -0.247 119.988 120.400 -0.276 0.000 2.123 130 D HA -0.110 4.525 4.640 -0.009 0.000 0.200 130 D C 2.200 178.348 176.300 -0.252 0.000 0.976 130 D CA 1.070 54.994 54.000 -0.128 0.000 0.831 130 D CB -0.346 40.409 40.800 -0.074 0.000 0.974 130 D HN 0.322 nan 8.370 nan 0.000 0.469 131 A N 1.082 123.628 122.820 -0.457 0.000 1.883 131 A HA -0.200 4.114 4.320 -0.009 0.000 0.217 131 A C 2.099 179.146 177.584 -0.894 0.000 1.186 131 A CA 1.232 52.923 52.037 -0.577 0.000 0.624 131 A CB -1.101 17.485 19.000 -0.691 0.000 0.822 131 A HN 0.260 nan 8.150 nan 0.000 0.444 132 F N 0.481 119.725 119.950 -1.176 0.000 2.065 132 F HA -0.210 4.312 4.527 -0.009 0.000 0.298 132 F C 1.815 177.273 175.800 -0.569 0.000 1.112 132 F CA 1.993 59.316 58.000 -1.127 0.000 1.212 132 F CB -0.633 38.130 39.000 -0.395 0.000 0.975 132 F HN 0.195 nan 8.300 nan 0.000 0.476 133 L N 1.095 121.918 121.223 -0.667 0.000 2.017 133 L HA -0.183 4.151 4.340 -0.009 0.000 0.208 133 L C 2.255 178.866 176.870 -0.433 0.000 1.073 133 L CA 2.080 56.567 54.840 -0.587 0.000 0.745 133 L CB -1.157 40.867 42.059 -0.060 0.000 0.894 133 L HN 0.323 nan 8.230 nan 0.000 0.432 134 E N -0.688 119.320 120.200 -0.321 0.000 2.049 134 E HA -0.303 4.041 4.350 -0.009 0.000 0.198 134 E C 1.957 178.413 176.600 -0.240 0.000 1.007 134 E CA 1.576 57.841 56.400 -0.225 0.000 0.809 134 E CB -0.432 29.154 29.700 -0.190 0.000 0.749 134 E HN 0.617 nan 8.360 nan 0.000 0.450 135 D N 0.522 120.709 120.400 -0.356 0.000 2.103 135 D HA -0.173 4.462 4.640 -0.009 0.000 0.190 135 D C 2.130 178.350 176.300 -0.134 0.000 0.997 135 D CA 1.301 55.167 54.000 -0.222 0.000 0.833 135 D CB -0.076 40.535 40.800 -0.315 0.000 0.961 135 D HN 0.058 nan 8.370 nan 0.000 0.447 136 V N 1.324 121.001 119.914 -0.396 0.000 2.427 136 V HA -0.191 3.923 4.120 -0.009 0.000 0.248 136 V C 1.952 177.985 176.094 -0.101 0.000 1.051 136 V CA 1.710 63.779 62.300 -0.386 0.000 1.048 136 V CB -0.471 30.750 31.823 -1.003 0.000 0.666 136 V HN 0.195 nan 8.190 nan 0.000 0.456 137 N N 0.148 118.790 118.700 -0.096 0.000 2.188 137 N HA -0.144 4.590 4.740 -0.009 0.000 0.184 137 N C 1.958 177.483 175.510 0.025 0.000 1.018 137 N CA 1.373 54.446 53.050 0.038 0.000 0.858 137 N CB -0.538 37.951 38.487 0.003 0.000 0.989 137 N HN 0.468 nan 8.380 nan 0.000 0.426 138 R N 1.194 121.692 120.500 -0.003 0.000 2.073 138 R HA -0.088 4.247 4.340 -0.009 0.000 0.234 138 R C 1.315 177.643 176.300 0.047 0.000 1.134 138 R CA 1.154 57.263 56.100 0.015 0.000 0.952 138 R CB 0.150 30.454 30.300 0.007 0.000 0.850 138 R HN 0.177 nan 8.270 nan 0.000 0.433 139 E N 0.506 120.754 120.200 0.080 0.000 2.072 139 E HA -0.182 4.162 4.350 -0.009 0.000 0.190 139 E C 1.992 178.660 176.600 0.113 0.000 0.982 139 E CA 1.360 57.830 56.400 0.115 0.000 0.803 139 E CB -0.176 29.644 29.700 0.200 0.000 0.755 139 E HN 0.406 nan 8.360 nan 0.000 0.453 140 R N 1.407 121.985 120.500 0.129 0.000 2.148 140 R HA -0.050 4.285 4.340 -0.009 0.000 0.223 140 R C 1.362 177.700 176.300 0.064 0.000 1.088 140 R CA 1.454 57.623 56.100 0.115 0.000 0.985 140 R CB -0.491 29.905 30.300 0.159 0.000 0.880 140 R HN -0.056 nan 8.270 nan 0.000 0.451 141 D N 0.400 120.830 120.400 0.050 0.000 2.264 141 D HA -0.054 4.580 4.640 -0.009 0.000 0.208 141 D C 1.410 177.728 176.300 0.029 0.000 0.966 141 D CA 1.227 55.243 54.000 0.027 0.000 0.864 141 D CB -0.113 40.697 40.800 0.017 0.000 0.933 141 D HN 0.264 nan 8.370 nan 0.000 0.499 142 S N -1.001 114.722 115.700 0.039 0.000 2.423 142 S HA 0.064 4.529 4.470 -0.009 0.000 0.231 142 S C 1.748 176.370 174.600 0.037 0.000 1.014 142 S CA 1.174 59.396 58.200 0.036 0.000 0.965 142 S CB 0.205 63.430 63.200 0.042 0.000 0.785 142 S HN 0.513 nan 8.310 nan 0.000 0.495 143 G N 0.423 109.250 108.800 0.045 0.000 2.192 143 G HA2 -0.151 3.803 3.960 -0.009 0.000 0.193 143 G HA3 -0.151 3.803 3.960 -0.009 0.000 0.193 143 G C -0.144 174.792 174.900 0.059 0.000 0.999 143 G CA -0.690 44.439 45.100 0.048 0.000 0.659 143 G HN 0.206 nan 8.290 nan 0.000 0.503 144 R N 1.363 121.904 120.500 0.068 0.000 2.442 144 R HA 0.319 4.654 4.340 -0.009 0.000 0.291 144 R C 0.300 176.648 176.300 0.080 0.000 1.069 144 R CA -0.607 55.540 56.100 0.079 0.000 1.022 144 R CB 0.059 30.420 30.300 0.101 0.000 0.976 144 R HN 0.316 nan 8.270 nan 0.000 0.443 145 N N 1.188 119.905 118.700 0.028 0.000 2.525 145 N HA 0.183 4.917 4.740 -0.009 0.000 0.271 145 N C -0.230 175.270 175.510 -0.018 0.000 1.194 145 N CA -0.169 52.825 53.050 -0.094 0.000 0.964 145 N CB 1.246 39.465 38.487 -0.446 0.000 1.126 145 N HN 0.329 nan 8.380 nan 0.000 0.452 146 V N -0.905 119.025 119.914 0.026 0.000 2.709 146 V HA 0.660 4.775 4.120 -0.009 0.000 0.308 146 V C -0.472 175.786 176.094 0.275 0.000 1.062 146 V CA -0.901 61.547 62.300 0.246 0.000 0.901 146 V CB 1.670 33.684 31.823 0.318 0.000 1.003 146 V HN 0.433 nan 8.190 nan 0.000 0.425 147 I N 4.771 125.579 120.570 0.397 0.000 2.436 147 I HA 0.590 4.755 4.170 -0.009 0.000 0.289 147 I C -1.248 175.215 176.117 0.577 0.000 1.010 147 I CA -0.554 61.018 61.300 0.453 0.000 1.098 147 I CB 2.037 40.225 38.000 0.312 0.000 1.266 147 I HN 0.521 nan 8.210 nan 0.000 0.434 148 I N 6.431 127.362 120.570 0.601 0.000 2.418 148 I HA 0.392 4.556 4.170 -0.009 0.000 0.287 148 I C -0.042 176.397 176.117 0.538 0.000 1.008 148 I CA -0.263 61.393 61.300 0.593 0.000 1.104 148 I CB 1.565 39.940 38.000 0.626 0.000 1.264 148 I HN 0.661 nan 8.210 nan 0.000 0.438 149 C N 3.023 122.489 119.300 0.275 0.000 2.779 149 C HA 1.085 5.540 4.460 -0.009 0.000 0.314 149 C C 0.303 175.363 174.990 0.118 0.000 1.231 149 C CA -0.262 58.734 59.018 -0.037 0.000 1.652 149 C CB 1.020 28.191 27.740 -0.949 0.000 2.198 149 C HN 1.239 nan 8.230 nan 0.000 0.483 150 G N 1.285 110.194 108.800 0.180 0.000 2.362 150 G HA2 0.242 4.197 3.960 -0.009 0.000 0.288 150 G HA3 0.242 4.197 3.960 -0.009 0.000 0.288 150 G C -1.783 173.316 174.900 0.333 0.000 1.305 150 G CA -0.652 44.544 45.100 0.161 0.000 0.910 150 G HN 1.033 nan 8.290 nan 0.000 0.518 151 N N 0.366 119.207 118.700 0.235 0.000 2.439 151 N HA 0.422 5.157 4.740 -0.009 0.000 0.243 151 N C 0.687 176.461 175.510 0.439 0.000 1.088 151 N CA -0.693 52.537 53.050 0.299 0.000 0.940 151 N CB 0.067 38.642 38.487 0.146 0.000 1.180 151 N HN 0.312 nan 8.380 nan 0.000 0.505 152 F N 2.231 122.416 119.950 0.391 0.000 2.367 152 F HA 0.094 4.615 4.527 -0.010 0.000 0.298 152 F C 1.404 177.296 175.800 0.153 0.000 1.094 152 F CA 0.306 58.415 58.000 0.182 0.000 1.409 152 F CB 0.028 39.051 39.000 0.040 0.000 1.064 152 F HN 0.495 nan 8.300 nan 0.000 0.528 153 N N 0.071 118.972 118.700 0.335 0.000 2.829 153 N HA -0.169 4.565 4.740 -0.009 0.000 0.250 153 N C -0.797 174.812 175.510 0.164 0.000 1.090 153 N CA 1.199 54.318 53.050 0.114 0.000 0.781 153 N CB -1.429 37.029 38.487 -0.049 0.000 1.124 153 N HN 0.175 nan 8.380 nan 0.000 0.559 154 T N -0.300 114.473 114.554 0.366 0.000 2.971 154 T HA 0.642 4.986 4.350 -0.009 0.000 0.304 154 T C -0.337 174.712 174.700 0.581 0.000 1.038 154 T CA -0.131 62.234 62.100 0.442 0.000 1.007 154 T CB 2.026 71.153 68.868 0.432 0.000 1.055 154 T HN 0.302 nan 8.240 nan 0.000 0.451 155 A N 1.736 124.943 122.820 0.644 0.000 2.362 155 A HA 0.391 4.705 4.320 -0.009 0.000 0.276 155 A C 0.940 178.952 177.584 0.713 0.000 1.153 155 A CA -0.311 52.096 52.037 0.617 0.000 0.813 155 A CB -0.034 19.184 19.000 0.363 0.000 1.081 155 A HN 1.142 nan 8.150 nan 0.000 0.507 156 H N 2.529 121.912 119.070 0.522 0.000 2.284 156 H HA 0.083 4.634 4.556 -0.009 0.000 0.304 156 H C 0.597 176.157 175.328 0.387 0.000 1.069 156 H CA 1.092 57.374 56.048 0.391 0.000 1.327 156 H CB 0.198 30.159 29.762 0.331 0.000 1.387 156 H HN 0.705 nan 8.280 nan 0.000 0.498 157 R N -0.153 120.500 120.500 0.256 0.000 2.939 157 R HA 0.150 4.485 4.340 -0.009 0.000 0.254 157 R C 1.133 177.628 176.300 0.325 0.000 1.123 157 R CA -0.558 55.630 56.100 0.146 0.000 1.020 157 R CB 1.191 31.436 30.300 -0.091 0.000 1.206 157 R HN 0.307 nan 8.270 nan 0.000 0.491 158 E N 0.596 120.976 120.200 0.301 0.000 2.209 158 E HA -0.210 4.134 4.350 -0.009 0.000 0.196 158 E C 1.574 178.190 176.600 0.027 0.000 0.993 158 E CA 1.104 57.632 56.400 0.213 0.000 0.819 158 E CB -0.056 29.750 29.700 0.176 0.000 0.745 158 E HN 0.463 nan 8.360 nan 0.000 0.477 159 I N 1.343 121.949 120.570 0.061 0.000 3.001 159 I HA -0.168 3.997 4.170 -0.009 0.000 0.268 159 I C 0.814 176.990 176.117 0.098 0.000 1.267 159 I CA 0.961 62.297 61.300 0.060 0.000 1.472 159 I CB 0.210 38.245 38.000 0.058 0.000 1.089 159 I HN -0.087 nan 8.210 nan 0.000 0.468 160 D N 1.351 121.803 120.400 0.087 0.000 2.339 160 D HA 0.187 4.821 4.640 -0.009 0.000 0.217 160 D C 0.272 176.597 176.300 0.041 0.000 1.050 160 D CA 0.361 54.446 54.000 0.141 0.000 0.856 160 D CB 0.336 41.267 40.800 0.217 0.000 0.922 160 D HN 0.373 nan 8.370 nan 0.000 0.518 161 L N -4.550 116.561 121.223 -0.187 0.000 2.469 161 L HA 0.740 5.075 4.340 -0.009 0.000 0.256 161 L C 0.566 177.143 176.870 -0.488 0.000 1.006 161 L CA -1.040 53.419 54.840 -0.636 0.000 0.832 161 L CB 1.681 42.995 42.059 -1.241 0.000 1.421 161 L HN -0.325 nan 8.230 nan 0.000 0.410 162 A N 0.756 123.160 122.820 -0.693 0.000 1.929 162 A HA 0.153 4.468 4.320 -0.009 0.000 0.216 162 A C 1.123 178.540 177.584 -0.278 0.000 1.176 162 A CA 0.791 52.643 52.037 -0.307 0.000 0.628 162 A CB -0.229 18.601 19.000 -0.283 0.000 0.816 162 A HN 0.653 nan 8.150 nan 0.000 0.444 163 R N -0.302 119.938 120.500 -0.433 0.000 3.057 163 R HA 0.201 4.536 4.340 -0.009 0.000 0.291 163 R C -2.318 173.765 176.300 -0.361 0.000 1.394 163 R CA -1.700 54.217 56.100 -0.304 0.000 1.630 163 R CB 0.213 30.383 30.300 -0.217 0.000 1.268 163 R HN 0.366 nan 8.270 nan 0.000 0.621 164 P HA -0.159 nan 4.420 nan 0.000 0.214 164 P C 0.707 178.066 177.300 0.099 0.000 1.163 164 P CA 1.348 64.306 63.100 -0.237 0.000 0.883 164 P CB 0.430 32.102 31.700 -0.047 0.000 0.788 165 K N -0.107 120.329 120.400 0.060 0.000 2.155 165 K HA -0.109 4.206 4.320 -0.009 0.000 0.203 165 K C 2.256 178.903 176.600 0.078 0.000 1.052 165 K CA 0.956 57.296 56.287 0.088 0.000 0.948 165 K CB -0.354 32.178 32.500 0.054 0.000 0.728 165 K HN 0.224 nan 8.250 nan 0.000 0.448 166 E N 0.723 120.947 120.200 0.040 0.000 2.478 166 E HA -0.120 4.224 4.350 -0.009 0.000 0.198 166 E C 0.400 177.056 176.600 0.093 0.000 1.046 166 E CA 0.636 57.066 56.400 0.051 0.000 0.870 166 E CB 0.207 29.921 29.700 0.023 0.000 0.818 166 E HN 0.247 nan 8.360 nan 0.000 0.527 167 N N 0.145 118.919 118.700 0.124 0.000 2.235 167 N HA 0.015 4.749 4.740 -0.009 0.000 0.231 167 N C 0.837 176.551 175.510 0.341 0.000 1.177 167 N CA 0.355 53.544 53.050 0.232 0.000 0.874 167 N CB 1.096 39.670 38.487 0.145 0.000 1.097 167 N HN 0.087 nan 8.380 nan 0.000 0.518 168 S N 0.086 115.936 115.700 0.250 0.000 2.474 168 S HA -0.052 4.413 4.470 -0.009 0.000 0.235 168 S C 1.157 175.824 174.600 0.111 0.000 0.997 168 S CA 0.617 58.910 58.200 0.155 0.000 0.949 168 S CB 0.006 63.258 63.200 0.086 0.000 0.766 168 S HN 0.314 nan 8.310 nan 0.000 0.517 169 N N 0.762 119.539 118.700 0.129 0.000 2.338 169 N HA 0.230 4.965 4.740 -0.009 0.000 0.251 169 N C -1.174 174.412 175.510 0.126 0.000 1.199 169 N CA 0.007 53.120 53.050 0.104 0.000 0.879 169 N CB 0.796 39.330 38.487 0.078 0.000 1.159 169 N HN 0.128 nan 8.380 nan 0.000 0.514 170 V N 0.855 120.881 119.914 0.187 0.000 2.495 170 V HA 0.217 4.332 4.120 -0.009 0.000 0.298 170 V C 0.406 176.627 176.094 0.212 0.000 1.031 170 V CA -0.802 61.619 62.300 0.203 0.000 0.871 170 V CB 1.517 33.513 31.823 0.289 0.000 0.988 170 V HN 0.106 nan 8.190 nan 0.000 0.432 171 S N 3.263 119.033 115.700 0.116 0.000 2.515 171 S HA 0.433 4.897 4.470 -0.009 0.000 0.285 171 S C 1.166 175.808 174.600 0.071 0.000 1.265 171 S CA 1.100 59.349 58.200 0.081 0.000 1.079 171 S CB -0.102 63.100 63.200 0.003 0.000 0.877 171 S HN 1.640 nan 8.310 nan 0.000 0.493 172 G N 3.707 112.614 108.800 0.178 0.000 2.380 172 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.197 172 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.197 172 G C 0.159 175.489 174.900 0.716 0.000 1.001 172 G CA 0.133 45.403 45.100 0.284 0.000 0.668 172 G HN 0.781 nan 8.290 nan 0.000 0.483 173 F N 1.565 121.745 119.950 0.382 0.000 3.051 173 F HA 0.510 5.032 4.527 -0.009 0.000 0.341 173 F C 0.648 176.563 175.800 0.191 0.000 1.227 173 F CA -0.920 57.258 58.000 0.295 0.000 1.030 173 F CB 0.157 39.303 39.000 0.244 0.000 1.381 173 F HN 0.050 nan 8.300 nan 0.000 0.507 174 L N 3.148 124.463 121.223 0.153 0.000 2.525 174 L HA 0.036 4.370 4.340 -0.009 0.000 0.278 174 L C -1.046 175.802 176.870 -0.036 0.000 1.218 174 L CA -0.826 54.044 54.840 0.050 0.000 0.878 174 L CB 0.332 42.441 42.059 0.084 0.000 1.127 174 L HN -0.056 nan 8.230 nan 0.000 0.492 175 P HA -0.168 nan 4.420 nan 0.000 0.219 175 P C 1.545 178.850 177.300 0.007 0.000 1.146 175 P CA 0.679 63.733 63.100 -0.077 0.000 0.808 175 P CB 0.261 31.927 31.700 -0.056 0.000 0.779 176 V N 0.068 120.009 119.914 0.046 0.000 2.379 176 V HA -0.216 3.899 4.120 -0.009 0.000 0.245 176 V C 2.080 178.269 176.094 0.159 0.000 1.044 176 V CA 1.894 64.249 62.300 0.091 0.000 1.036 176 V CB -0.761 31.110 31.823 0.079 0.000 0.664 176 V HN 0.083 nan 8.190 nan 0.000 0.453 177 E N -0.208 120.095 120.200 0.171 0.000 2.077 177 E HA -0.225 4.119 4.350 -0.009 0.000 0.193 177 E C 2.343 179.109 176.600 0.276 0.000 0.989 177 E CA 1.387 57.952 56.400 0.274 0.000 0.800 177 E CB -0.201 29.658 29.700 0.265 0.000 0.746 177 E HN 0.574 nan 8.360 nan 0.000 0.452 178 R N 0.629 121.240 120.500 0.186 0.000 2.120 178 R HA -0.049 4.285 4.340 -0.009 0.000 0.234 178 R C 2.309 178.719 176.300 0.183 0.000 1.123 178 R CA 1.081 57.297 56.100 0.193 0.000 0.975 178 R CB -0.256 30.066 30.300 0.038 0.000 0.866 178 R HN 0.099 nan 8.270 nan 0.000 0.446 179 A N 0.350 123.252 122.820 0.136 0.000 1.968 179 A HA -0.157 4.157 4.320 -0.009 0.000 0.217 179 A C 1.826 179.468 177.584 0.097 0.000 1.169 179 A CA 0.683 52.782 52.037 0.104 0.000 0.638 179 A CB -0.669 18.380 19.000 0.082 0.000 0.812 179 A HN 0.579 nan 8.150 nan 0.000 0.446 180 W N 0.914 122.201 121.300 -0.023 0.000 2.363 180 W HA -0.158 4.497 4.660 -0.010 0.000 0.296 180 W C 1.634 178.058 176.519 -0.158 0.000 1.212 180 W CA 1.863 59.149 57.345 -0.098 0.000 1.260 180 W CB -0.134 29.235 29.460 -0.151 0.000 1.131 180 W HN 0.303 nan 8.180 nan 0.000 0.530 181 I N 0.368 120.836 120.570 -0.169 0.000 2.226 181 I HA -0.305 3.860 4.170 -0.009 0.000 0.245 181 I C 2.085 177.943 176.117 -0.431 0.000 1.100 181 I CA 1.632 62.673 61.300 -0.431 0.000 1.374 181 I CB -0.746 37.020 38.000 -0.390 0.000 1.057 181 I HN -0.096 nan 8.210 nan 0.000 0.413 182 D N 1.137 121.436 120.400 -0.168 0.000 2.104 182 D HA -0.216 4.418 4.640 -0.009 0.000 0.194 182 D C 2.102 178.293 176.300 -0.181 0.000 0.994 182 D CA 1.293 55.253 54.000 -0.066 0.000 0.830 182 D CB -0.219 40.614 40.800 0.054 0.000 0.959 182 D HN 0.277 nan 8.370 nan 0.000 0.452 183 K N -0.246 120.004 120.400 -0.250 0.000 2.057 183 K HA -0.156 4.158 4.320 -0.009 0.000 0.207 183 K C 2.146 178.519 176.600 -0.378 0.000 1.049 183 K CA 0.627 56.744 56.287 -0.283 0.000 0.931 183 K CB -0.247 32.093 32.500 -0.267 0.000 0.714 183 K HN 0.018 nan 8.250 nan 0.000 0.440 184 F N 1.967 121.367 119.950 -0.917 0.000 2.126 184 F HA -0.166 4.355 4.527 -0.010 0.000 0.299 184 F C 1.731 177.306 175.800 -0.375 0.000 1.096 184 F CA 1.219 58.680 58.000 -0.899 0.000 1.255 184 F CB -0.299 37.749 39.000 -1.587 0.000 0.997 184 F HN -0.020 nan 8.300 nan 0.000 0.479 185 I N 0.734 121.031 120.570 -0.455 0.000 2.193 185 I HA -0.241 3.924 4.170 -0.009 0.000 0.240 185 I C 2.305 178.296 176.117 -0.210 0.000 1.084 185 I CA 1.596 62.700 61.300 -0.327 0.000 1.365 185 I CB -0.754 37.132 38.000 -0.191 0.000 1.064 185 I HN 0.192 nan 8.210 nan 0.000 0.410 186 E N 0.717 120.818 120.200 -0.167 0.000 2.515 186 E HA -0.148 4.196 4.350 -0.009 0.000 0.201 186 E C 0.897 177.415 176.600 -0.138 0.000 1.071 186 E CA 0.577 56.900 56.400 -0.129 0.000 0.880 186 E CB -0.562 29.083 29.700 -0.092 0.000 0.828 186 E HN 0.573 nan 8.360 nan 0.000 0.540 187 N N 0.721 119.335 118.700 -0.143 0.000 2.383 187 N HA 0.022 4.756 4.740 -0.009 0.000 0.192 187 N C 0.462 175.763 175.510 -0.348 0.000 1.141 187 N CA 0.679 53.656 53.050 -0.123 0.000 0.851 187 N CB 0.761 39.271 38.487 0.039 0.000 0.976 187 N HN 0.444 nan 8.380 nan 0.000 0.465 188 G N 0.576 109.117 108.800 -0.432 0.000 2.145 188 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.176 188 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.176 188 G C -0.801 173.590 174.900 -0.848 0.000 1.013 188 G CA -0.499 44.238 45.100 -0.605 0.000 0.689 188 G HN 0.306 nan 8.290 nan 0.000 0.506 189 Y N -1.013 119.138 120.300 -0.248 0.000 2.409 189 Y HA 0.618 5.162 4.550 -0.009 0.000 0.343 189 Y C 0.260 176.077 175.900 -0.138 0.000 0.973 189 Y CA -1.311 56.636 58.100 -0.256 0.000 1.064 189 Y CB 2.440 40.500 38.460 -0.668 0.000 1.207 189 Y HN 0.081 nan 8.280 nan 0.000 0.452 190 V N 2.335 122.342 119.914 0.154 0.000 2.347 190 V HA 0.126 4.241 4.120 -0.009 0.000 0.280 190 V C -0.417 175.643 176.094 -0.057 0.000 1.021 190 V CA -0.893 61.439 62.300 0.052 0.000 0.847 190 V CB 1.347 33.181 31.823 0.018 0.000 0.990 190 V HN 0.713 nan 8.190 nan 0.000 0.444 191 D N 4.110 124.331 120.400 -0.298 0.000 2.357 191 D HA -0.020 4.615 4.640 -0.009 0.000 0.265 191 D C 1.631 177.809 176.300 -0.204 0.000 1.334 191 D CA 0.604 54.204 54.000 -0.667 0.000 0.984 191 D CB 1.220 41.780 40.800 -0.400 0.000 1.077 191 D HN 0.767 nan 8.370 nan 0.000 0.514 192 T N 1.372 115.868 114.554 -0.097 0.000 2.881 192 T HA -0.207 4.137 4.350 -0.009 0.000 0.270 192 T C 1.833 176.666 174.700 0.222 0.000 1.068 192 T CA 0.423 62.583 62.100 0.100 0.000 1.131 192 T CB -0.483 68.514 68.868 0.216 0.000 0.871 192 T HN 0.345 nan 8.240 nan 0.000 0.479 193 F N 2.783 122.783 119.950 0.082 0.000 2.134 193 F HA 0.093 4.614 4.527 -0.010 0.000 0.299 193 F C 2.248 178.116 175.800 0.114 0.000 1.097 193 F CA 0.890 58.971 58.000 0.135 0.000 1.264 193 F CB -0.165 38.872 39.000 0.061 0.000 1.001 193 F HN -0.040 nan 8.300 nan 0.000 0.479 194 R N 0.007 120.484 120.500 -0.039 0.000 2.339 194 R HA -0.015 4.319 4.340 -0.009 0.000 0.199 194 R C 1.912 178.093 176.300 -0.199 0.000 1.018 194 R CA 0.550 56.569 56.100 -0.136 0.000 1.036 194 R CB -0.960 29.342 30.300 0.004 0.000 0.899 194 R HN 0.433 nan 8.270 nan 0.000 0.473 195 M N -1.099 118.345 119.600 -0.260 0.000 2.319 195 M HA -0.024 4.451 4.480 -0.009 0.000 0.265 195 M C 0.651 176.543 176.300 -0.680 0.000 1.068 195 M CA 1.631 56.621 55.300 -0.515 0.000 1.118 195 M CB 0.100 32.237 32.600 -0.772 0.000 1.395 195 M HN -0.007 nan 8.290 nan 0.000 0.435 196 F N -1.899 117.933 119.950 -0.197 0.000 2.740 196 F HA 0.272 4.795 4.527 -0.006 0.000 0.304 196 F C 0.625 176.259 175.800 -0.275 0.000 1.098 196 F CA -0.387 57.497 58.000 -0.193 0.000 1.258 196 F CB 0.431 39.348 39.000 -0.137 0.000 1.061 196 F HN -0.036 nan 8.300 nan 0.000 0.598 197 N N 0.119 118.627 118.700 -0.320 0.000 2.430 197 N HA 0.134 4.868 4.740 -0.009 0.000 0.290 197 N C -0.252 175.049 175.510 -0.349 0.000 1.063 197 N CA 0.211 53.014 53.050 -0.413 0.000 0.883 197 N CB 1.774 39.802 38.487 -0.766 0.000 1.465 197 N HN -0.029 nan 8.380 nan 0.000 0.493 198 S N 1.124 116.726 115.700 -0.163 0.000 2.663 198 S HA 0.261 4.725 4.470 -0.009 0.000 0.243 198 S C -0.303 174.275 174.600 -0.036 0.000 1.009 198 S CA -0.542 57.606 58.200 -0.087 0.000 0.988 198 S CB 0.139 63.297 63.200 -0.069 0.000 0.896 198 S HN 0.381 nan 8.310 nan 0.000 0.502 199 D N 3.895 124.280 120.400 -0.025 0.000 2.283 199 D HA 0.470 5.105 4.640 -0.009 0.000 0.248 199 D C -2.233 174.076 176.300 0.015 0.000 1.072 199 D CA -1.299 52.702 54.000 0.001 0.000 0.929 199 D CB 1.102 41.907 40.800 0.008 0.000 1.182 199 D HN 0.234 nan 8.370 nan 0.000 0.433 200 P HA 0.273 nan 4.420 nan 0.000 0.293 200 P C 0.637 177.854 177.300 -0.137 0.000 1.304 200 P CA -0.276 62.800 63.100 -0.039 0.000 0.767 200 P CB 0.566 32.261 31.700 -0.009 0.000 1.247 201 G N -1.918 106.681 108.800 -0.335 0.000 2.179 201 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.260 201 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.260 201 G C -0.000 174.365 174.900 -0.892 0.000 0.977 201 G CA -0.209 44.544 45.100 -0.580 0.000 0.641 201 G HN 0.551 nan 8.290 nan 0.000 0.533 202 Q N 0.376 119.735 119.800 -0.734 0.000 2.503 202 Q HA 0.546 4.881 4.340 -0.009 0.000 0.227 202 Q C -0.503 175.243 176.000 -0.423 0.000 1.109 202 Q CA 0.021 55.597 55.803 -0.379 0.000 0.922 202 Q CB 0.219 28.982 28.738 0.042 0.000 1.249 202 Q HN 0.655 nan 8.270 nan 0.000 0.530 203 Y N -0.729 119.501 120.300 -0.116 0.000 2.562 203 Y HA 0.343 4.888 4.550 -0.009 0.000 0.343 203 Y C 1.360 176.981 175.900 -0.466 0.000 1.025 203 Y CA -0.978 56.923 58.100 -0.332 0.000 1.082 203 Y CB 1.991 40.134 38.460 -0.529 0.000 1.264 203 Y HN 0.403 nan 8.280 nan 0.000 0.478 204 T N -3.499 110.852 114.554 -0.339 0.000 3.043 204 T HA 0.130 4.474 4.350 -0.009 0.000 0.272 204 T C -0.827 173.699 174.700 -0.290 0.000 0.990 204 T CA -0.189 61.766 62.100 -0.241 0.000 0.897 204 T CB 0.132 68.964 68.868 -0.058 0.000 1.111 204 T HN 0.598 nan 8.240 nan 0.000 0.529 205 W N 0.790 121.552 121.300 -0.896 0.000 3.129 205 W HA 0.636 5.290 4.660 -0.010 0.000 0.333 205 W C -2.478 173.541 176.519 -0.833 0.000 1.141 205 W CA -1.470 55.425 57.345 -0.750 0.000 1.224 205 W CB 1.244 30.262 29.460 -0.737 0.000 1.393 205 W HN 0.069 nan 8.180 nan 0.000 0.499 206 W N 4.223 124.835 121.300 -1.147 0.000 3.032 206 W HA 0.384 5.039 4.660 -0.009 0.000 0.335 206 W C -0.060 175.407 176.519 -1.754 0.000 1.154 206 W CA -1.232 55.423 57.345 -1.149 0.000 1.204 206 W CB 1.967 31.126 29.460 -0.503 0.000 1.416 206 W HN 0.341 nan 8.180 nan 0.000 0.521 207 S N 1.145 116.103 115.700 -1.237 0.000 2.549 207 S HA 0.031 4.495 4.470 -0.009 0.000 0.283 207 S C 0.875 175.315 174.600 -0.267 0.000 1.320 207 S CA 0.087 57.877 58.200 -0.683 0.000 1.058 207 S CB 0.380 63.428 63.200 -0.254 0.000 0.882 207 S HN 0.424 nan 8.310 nan 0.000 0.498 208 Y N 2.889 123.119 120.300 -0.116 0.000 2.315 208 Y HA -0.076 4.468 4.550 -0.010 0.000 0.288 208 Y C 1.921 177.796 175.900 -0.041 0.000 1.154 208 Y CA 0.597 58.664 58.100 -0.054 0.000 1.229 208 Y CB 0.198 38.658 38.460 -0.001 0.000 0.980 208 Y HN 0.437 nan 8.280 nan 0.000 0.540 209 R N -0.357 120.221 120.500 0.131 0.000 2.607 209 R HA 0.095 4.430 4.340 -0.009 0.000 0.261 209 R C 0.924 177.251 176.300 0.045 0.000 1.051 209 R CA 0.242 56.390 56.100 0.081 0.000 1.110 209 R CB 0.835 31.183 30.300 0.080 0.000 1.158 209 R HN -0.029 nan 8.270 nan 0.000 0.543 210 T N 1.118 115.694 114.554 0.036 0.000 4.040 210 T HA -0.224 4.120 4.350 -0.009 0.000 0.341 210 T C -0.077 174.633 174.700 0.016 0.000 0.758 210 T CA 1.276 63.392 62.100 0.026 0.000 1.893 210 T CB -1.112 67.775 68.868 0.033 0.000 1.886 210 T HN 0.782 nan 8.240 nan 0.000 0.833 211 R N -1.908 118.597 120.500 0.008 0.000 3.322 211 R HA -0.284 4.050 4.340 -0.009 0.000 0.253 211 R C 1.538 177.828 176.300 -0.017 0.000 0.987 211 R CA 0.664 56.757 56.100 -0.012 0.000 0.666 211 R CB -1.741 28.551 30.300 -0.014 0.000 1.072 211 R HN 0.684 nan 8.270 nan 0.000 0.447 212 A N 0.375 123.190 122.820 -0.008 0.000 1.897 212 A HA -0.147 4.167 4.320 -0.009 0.000 0.215 212 A C 2.006 179.596 177.584 0.009 0.000 1.181 212 A CA 1.483 53.539 52.037 0.032 0.000 0.620 212 A CB -0.256 18.763 19.000 0.032 0.000 0.821 212 A HN 0.489 nan 8.150 nan 0.000 0.443 213 R N -0.342 120.029 120.500 -0.215 0.000 2.081 213 R HA -0.160 4.175 4.340 -0.009 0.000 0.235 213 R C 1.950 177.990 176.300 -0.434 0.000 1.131 213 R CA 1.780 57.443 56.100 -0.728 0.000 0.960 213 R CB -0.211 29.650 30.300 -0.731 0.000 0.856 213 R HN 0.504 nan 8.270 nan 0.000 0.436 214 E N -0.115 119.951 120.200 -0.222 0.000 2.153 214 E HA -0.152 4.193 4.350 -0.009 0.000 0.194 214 E C 1.325 177.884 176.600 -0.069 0.000 0.988 214 E CA 1.254 57.576 56.400 -0.131 0.000 0.811 214 E CB 0.097 29.748 29.700 -0.081 0.000 0.746 214 E HN 0.284 nan 8.360 nan 0.000 0.466 215 R N 0.169 120.650 120.500 -0.032 0.000 2.427 215 R HA 0.167 4.502 4.340 -0.009 0.000 0.262 215 R C 0.088 176.447 176.300 0.099 0.000 0.943 215 R CA -0.090 56.026 56.100 0.026 0.000 1.081 215 R CB -0.006 30.311 30.300 0.030 0.000 1.166 215 R HN 0.017 nan 8.270 nan 0.000 0.534 216 N N 0.865 119.644 118.700 0.132 0.000 2.708 216 N HA -0.155 4.579 4.740 -0.009 0.000 0.251 216 N C -1.016 174.766 175.510 0.453 0.000 1.017 216 N CA 0.467 53.764 53.050 0.412 0.000 0.742 216 N CB -0.656 38.045 38.487 0.357 0.000 0.943 216 N HN 0.002 nan 8.380 nan 0.000 0.539 217 V N 0.246 120.349 119.914 0.315 0.000 2.222 217 V HA 0.604 4.719 4.120 -0.009 0.000 0.253 217 V C 1.345 177.408 176.094 -0.051 0.000 1.210 217 V CA 0.293 62.640 62.300 0.079 0.000 1.079 217 V CB 0.542 32.395 31.823 0.050 0.000 1.265 217 V HN 0.428 nan 8.190 nan 0.000 0.494 218 G N 2.340 110.779 108.800 -0.601 0.000 2.818 218 G HA2 0.712 4.666 3.960 -0.009 0.000 0.286 218 G HA3 0.712 4.666 3.960 -0.009 0.000 0.286 218 G C -2.117 172.079 174.900 -1.172 0.000 1.364 218 G CA -0.703 43.818 45.100 -0.965 0.000 0.938 218 G HN 0.387 nan 8.290 nan 0.000 0.490 219 W N -0.653 120.202 121.300 -0.742 0.000 2.819 219 W HA 0.651 5.305 4.660 -0.010 0.000 0.337 219 W C 0.207 176.629 176.519 -0.162 0.000 1.077 219 W CA -1.104 56.033 57.345 -0.347 0.000 1.226 219 W CB 1.760 31.184 29.460 -0.059 0.000 1.419 219 W HN 0.412 nan 8.180 nan 0.000 0.502 220 R N 2.979 123.595 120.500 0.193 0.000 2.296 220 R HA 0.366 4.701 4.340 -0.009 0.000 0.327 220 R C 0.117 176.430 176.300 0.022 0.000 1.137 220 R CA 0.034 56.152 56.100 0.030 0.000 1.020 220 R CB -0.054 30.218 30.300 -0.048 0.000 1.110 220 R HN 0.783 nan 8.270 nan 0.000 0.499 221 L N 2.056 123.318 121.223 0.065 0.000 2.672 221 L HA 0.278 4.612 4.340 -0.009 0.000 0.236 221 L C -0.366 176.692 176.870 0.313 0.000 1.092 221 L CA 0.137 55.132 54.840 0.258 0.000 0.887 221 L CB 0.485 42.663 42.059 0.198 0.000 1.168 221 L HN 0.532 nan 8.230 nan 0.000 0.502 222 D N -0.916 119.521 120.400 0.062 0.000 2.192 222 D HA 0.519 5.154 4.640 -0.009 0.000 0.246 222 D C -1.234 175.000 176.300 -0.109 0.000 1.042 222 D CA -0.046 54.052 54.000 0.163 0.000 0.847 222 D CB 1.442 42.331 40.800 0.147 0.000 1.186 222 D HN -0.161 nan 8.370 nan 0.000 0.461 223 Y N 0.409 120.830 120.300 0.200 0.000 2.562 223 Y HA 0.525 5.070 4.550 -0.008 0.000 0.345 223 Y C -1.080 174.895 175.900 0.124 0.000 1.045 223 Y CA -1.063 57.101 58.100 0.106 0.000 1.028 223 Y CB 1.513 39.959 38.460 -0.023 0.000 1.297 223 Y HN 0.309 nan 8.280 nan 0.000 0.463 224 F N 2.532 122.637 119.950 0.259 0.000 2.460 224 F HA 0.539 5.060 4.527 -0.009 0.000 0.341 224 F C -1.134 174.757 175.800 0.152 0.000 1.130 224 F CA -0.666 57.505 58.000 0.285 0.000 0.962 224 F CB 0.735 39.849 39.000 0.191 0.000 1.171 224 F HN 0.244 nan 8.300 nan 0.000 0.436 225 F N 3.430 123.676 119.950 0.493 0.000 2.458 225 F HA 0.730 5.251 4.527 -0.009 0.000 0.330 225 F C -0.036 176.007 175.800 0.404 0.000 1.082 225 F CA -1.019 57.203 58.000 0.370 0.000 0.995 225 F CB 1.793 40.995 39.000 0.338 0.000 1.170 225 F HN 0.191 nan 8.300 nan 0.000 0.478 226 V N 0.019 120.239 119.914 0.510 0.000 3.102 226 V HA 0.598 4.713 4.120 -0.009 0.000 0.312 226 V C -0.887 175.479 176.094 0.453 0.000 1.135 226 V CA -1.220 61.370 62.300 0.483 0.000 1.022 226 V CB 1.925 34.045 31.823 0.494 0.000 1.056 226 V HN 0.779 nan 8.190 nan 0.000 0.436 227 N N 1.154 120.105 118.700 0.418 0.000 2.530 227 N HA 0.130 4.864 4.740 -0.009 0.000 0.273 227 N C 0.636 176.230 175.510 0.139 0.000 1.173 227 N CA -0.272 52.912 53.050 0.224 0.000 0.967 227 N CB 1.306 39.895 38.487 0.171 0.000 1.109 227 N HN 0.817 nan 8.380 nan 0.000 0.453 228 E N 1.978 122.166 120.200 -0.020 0.000 2.164 228 E HA -0.273 4.071 4.350 -0.009 0.000 0.206 228 E C 0.955 177.584 176.600 0.048 0.000 1.032 228 E CA 2.037 58.429 56.400 -0.013 0.000 0.832 228 E CB -0.094 29.553 29.700 -0.088 0.000 0.742 228 E HN 0.720 nan 8.360 nan 0.000 0.460 229 E N -0.468 119.775 120.200 0.072 0.000 2.268 229 E HA -0.114 4.231 4.350 -0.009 0.000 0.195 229 E C 1.536 178.265 176.600 0.214 0.000 0.995 229 E CA 0.497 56.963 56.400 0.111 0.000 0.836 229 E CB -0.194 29.565 29.700 0.098 0.000 0.763 229 E HN 0.170 nan 8.360 nan 0.000 0.491 230 F N 1.519 121.505 119.950 0.061 0.000 2.698 230 F HA 0.136 4.657 4.527 -0.009 0.000 0.295 230 F C 1.745 177.586 175.800 0.068 0.000 1.124 230 F CA 0.292 58.342 58.000 0.083 0.000 1.426 230 F CB 0.208 39.282 39.000 0.122 0.000 1.120 230 F HN -0.133 nan 8.300 nan 0.000 0.583 231 K N -0.524 119.924 120.400 0.080 0.000 2.280 231 K HA -0.052 4.263 4.320 -0.009 0.000 0.202 231 K C 1.874 178.437 176.600 -0.063 0.000 1.047 231 K CA 1.521 57.810 56.287 0.004 0.000 0.942 231 K CB -0.889 31.617 32.500 0.011 0.000 0.739 231 K HN 0.254 nan 8.250 nan 0.000 0.457 232 G N 1.053 109.806 108.800 -0.079 0.000 2.920 232 G HA2 -0.061 3.894 3.960 -0.009 0.000 0.208 232 G HA3 -0.061 3.894 3.960 -0.009 0.000 0.208 232 G C 1.097 175.925 174.900 -0.120 0.000 1.159 232 G CA -0.201 44.856 45.100 -0.071 0.000 0.784 232 G HN 0.164 nan 8.290 nan 0.000 0.535 233 K N 0.170 120.411 120.400 -0.264 0.000 2.323 233 K HA 0.124 4.439 4.320 -0.009 0.000 0.197 233 K C 0.547 176.999 176.600 -0.246 0.000 1.043 233 K CA -0.011 56.058 56.287 -0.364 0.000 0.997 233 K CB 0.641 32.634 32.500 -0.846 0.000 0.807 233 K HN 0.165 nan 8.250 nan 0.000 0.497 234 V N 3.138 122.964 119.914 -0.146 0.000 2.446 234 V HA 0.002 4.117 4.120 -0.009 0.000 0.276 234 V C 1.072 177.248 176.094 0.136 0.000 1.030 234 V CA 0.343 62.658 62.300 0.024 0.000 1.033 234 V CB 0.868 32.786 31.823 0.158 0.000 0.993 234 V HN 0.048 nan 8.190 nan 0.000 0.477 235 K N 3.342 123.741 120.400 -0.002 0.000 2.168 235 K HA 0.285 4.599 4.320 -0.009 0.000 0.201 235 K C 0.732 177.078 176.600 -0.423 0.000 1.049 235 K CA 0.986 57.220 56.287 -0.089 0.000 0.974 235 K CB 0.235 32.675 32.500 -0.100 0.000 0.792 235 K HN 0.514 nan 8.250 nan 0.000 0.463 236 R N -0.865 119.390 120.500 -0.409 0.000 2.651 236 R HA 0.390 4.724 4.340 -0.009 0.000 0.278 236 R C -1.293 174.926 176.300 -0.134 0.000 1.010 236 R CA -0.433 55.345 56.100 -0.537 0.000 0.896 236 R CB 2.320 32.460 30.300 -0.266 0.000 1.211 236 R HN -0.095 nan 8.270 nan 0.000 0.456 237 S N 2.970 118.641 115.700 -0.048 0.000 2.775 237 S HA 0.531 4.995 4.470 -0.009 0.000 0.277 237 S C -1.551 173.390 174.600 0.569 0.000 1.156 237 S CA -0.755 57.629 58.200 0.305 0.000 1.081 237 S CB 0.385 63.828 63.200 0.405 0.000 1.054 237 S HN 0.557 nan 8.310 nan 0.000 0.482 238 W N 4.558 125.983 121.300 0.208 0.000 3.040 238 W HA 0.854 5.507 4.660 -0.012 0.000 0.344 238 W C -1.949 174.644 176.519 0.124 0.000 1.201 238 W CA -1.205 56.300 57.345 0.265 0.000 1.119 238 W CB 0.674 30.203 29.460 0.115 0.000 1.478 238 W HN 0.362 nan 8.180 nan 0.000 0.586 239 I N 2.315 122.942 120.570 0.095 0.000 2.433 239 I HA 0.216 4.381 4.170 -0.009 0.000 0.292 239 I C -0.601 175.539 176.117 0.039 0.000 1.001 239 I CA -1.151 60.076 61.300 -0.121 0.000 1.119 239 I CB 1.843 39.734 38.000 -0.182 0.000 1.289 239 I HN 0.304 nan 8.210 nan 0.000 0.438 240 L N 5.531 126.716 121.223 -0.064 0.000 2.648 240 L HA 0.179 4.514 4.340 -0.009 0.000 0.238 240 L C 1.541 178.414 176.870 0.006 0.000 1.316 240 L CA 0.483 55.343 54.840 0.032 0.000 1.241 240 L CB -0.249 41.799 42.059 -0.019 0.000 1.499 240 L HN 0.602 nan 8.230 nan 0.000 0.411 241 S N -0.418 115.332 115.700 0.082 0.000 2.407 241 S HA -0.188 4.276 4.470 -0.009 0.000 0.235 241 S C 1.046 175.654 174.600 0.014 0.000 1.036 241 S CA 1.628 59.902 58.200 0.123 0.000 1.013 241 S CB -0.101 63.182 63.200 0.138 0.000 0.820 241 S HN 0.595 nan 8.310 nan 0.000 0.476 242 D N 0.637 121.033 120.400 -0.007 0.000 2.363 242 D HA 0.185 4.820 4.640 -0.009 0.000 0.214 242 D C -0.330 175.935 176.300 -0.058 0.000 1.093 242 D CA 0.098 54.072 54.000 -0.043 0.000 0.837 242 D CB 0.407 41.202 40.800 -0.009 0.000 0.948 242 D HN 0.186 nan 8.370 nan 0.000 0.507 243 V N 2.673 122.514 119.914 -0.121 0.000 2.432 243 V HA 0.148 4.262 4.120 -0.009 0.000 0.271 243 V C 0.545 176.533 176.094 -0.176 0.000 1.046 243 V CA -0.123 62.032 62.300 -0.242 0.000 0.945 243 V CB 1.164 32.615 31.823 -0.619 0.000 0.992 243 V HN -0.004 nan 8.190 nan 0.000 0.471 244 M N 2.770 122.349 119.600 -0.035 0.000 2.649 244 M HA 0.697 5.172 4.480 -0.009 0.000 0.294 244 M C 1.187 177.639 176.300 0.254 0.000 1.206 244 M CA -0.029 55.325 55.300 0.091 0.000 0.928 244 M CB 0.971 33.603 32.600 0.054 0.000 1.571 244 M HN 0.817 nan 8.290 nan 0.000 0.501 245 G N -0.074 108.883 108.800 0.261 0.000 2.336 245 G HA2 -0.138 3.816 3.960 -0.009 0.000 0.194 245 G HA3 -0.138 3.816 3.960 -0.009 0.000 0.194 245 G C 0.117 175.156 174.900 0.233 0.000 0.999 245 G CA 0.279 45.524 45.100 0.242 0.000 0.669 245 G HN 0.870 nan 8.290 nan 0.000 0.482 246 S N -0.394 115.516 115.700 0.351 0.000 2.732 246 S HA 0.543 5.008 4.470 -0.009 0.000 0.293 246 S C 0.505 175.295 174.600 0.316 0.000 1.159 246 S CA 0.683 59.073 58.200 0.318 0.000 0.847 246 S CB 1.489 64.817 63.200 0.213 0.000 1.169 246 S HN 0.305 nan 8.310 nan 0.000 0.501 247 D N -0.135 120.322 120.400 0.095 0.000 2.347 247 D HA 0.059 4.693 4.640 -0.009 0.000 0.213 247 D C 0.307 176.671 176.300 0.107 0.000 0.985 247 D CA 0.735 54.597 54.000 -0.231 0.000 0.879 247 D CB -0.380 40.020 40.800 -0.666 0.000 0.919 247 D HN 0.519 nan 8.370 nan 0.000 0.526 248 H N -0.143 119.146 119.070 0.365 0.000 2.502 248 H HA 0.409 4.960 4.556 -0.010 0.000 0.338 248 H C 0.367 175.996 175.328 0.500 0.000 1.155 248 H CA -0.891 55.423 56.048 0.442 0.000 1.237 248 H CB 1.964 31.956 29.762 0.384 0.000 1.534 248 H HN 0.198 nan 8.280 nan 0.000 0.523 249 C N 1.385 120.953 119.300 0.447 0.000 2.345 249 C HA 0.625 5.080 4.460 -0.009 0.000 0.370 249 C C -2.479 172.366 174.990 -0.241 0.000 1.209 249 C CA -2.332 56.727 59.018 0.068 0.000 2.133 249 C CB 1.506 29.327 27.740 0.135 0.000 2.293 249 C HN 0.485 nan 8.230 nan 0.000 0.544 250 P HA 0.566 nan 4.420 nan 0.000 0.276 250 P C -0.659 176.492 177.300 -0.248 0.000 1.252 250 P CA -0.333 62.441 63.100 -0.543 0.000 0.802 250 P CB 0.477 31.718 31.700 -0.765 0.000 1.035 251 I N -2.668 117.821 120.570 -0.135 0.000 2.892 251 I HA 0.919 5.084 4.170 -0.009 0.000 0.306 251 I C -0.353 175.632 176.117 -0.219 0.000 1.078 251 I CA -1.075 60.113 61.300 -0.186 0.000 1.032 251 I CB 2.474 40.455 38.000 -0.032 0.000 1.229 251 I HN 0.330 nan 8.210 nan 0.000 0.435 252 G N 3.281 111.608 108.800 -0.788 0.000 2.519 252 G HA2 0.722 4.677 3.960 -0.009 0.000 0.307 252 G HA3 0.722 4.677 3.960 -0.009 0.000 0.307 252 G C -2.027 172.250 174.900 -1.038 0.000 1.266 252 G CA -0.694 43.666 45.100 -1.234 0.000 0.970 252 G HN 0.572 nan 8.290 nan 0.000 0.481 253 L N 0.148 120.873 121.223 -0.831 0.000 2.438 253 L HA 0.564 4.899 4.340 -0.009 0.000 0.270 253 L C -0.600 176.203 176.870 -0.111 0.000 0.972 253 L CA -0.527 53.965 54.840 -0.579 0.000 0.831 253 L CB 2.212 43.517 42.059 -1.257 0.000 1.273 253 L HN 0.589 nan 8.230 nan 0.000 0.405 254 E N 5.290 125.529 120.200 0.064 0.000 2.129 254 E HA 0.532 4.877 4.350 -0.009 0.000 0.268 254 E C -1.034 175.542 176.600 -0.040 0.000 0.900 254 E CA -0.508 55.915 56.400 0.037 0.000 0.755 254 E CB 1.784 31.503 29.700 0.032 0.000 1.117 254 E HN 0.587 nan 8.360 nan 0.000 0.410 255 I N -0.358 120.185 120.570 -0.044 0.000 2.603 255 I HA 0.608 4.773 4.170 -0.009 0.000 0.300 255 I C -0.260 175.833 176.117 -0.041 0.000 1.017 255 I CA -0.669 60.584 61.300 -0.078 0.000 1.098 255 I CB 1.939 39.877 38.000 -0.105 0.000 1.279 255 I HN 0.373 nan 8.210 nan 0.000 0.437 256 E N 0.000 120.157 120.200 -0.071 0.000 2.725 256 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 256 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 256 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440