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 1ynq_1_B DATA FIRST_RESID -1 DATA SEQUENCE HXMKKRQLGT SDLHVSELGF GCMSLGTDET KARRIMDEVL ELGINYLDTA DATA SEQUENCE DLYNQGLNEQ FVGKALKGRR QDIILATKVG NRFEQGKEGW WWDPSKAYIK DATA SEQUENCE EAVKDSLRRL QTDYIDLYQL HGGTIDDPID ETIEAFEELK QEGVIRYYGI DATA SEQUENCE SSIRPNVIKE YLKRSNIVSI MMQYSILDRR PEEWFPLIQE HGVSVVVRGP DATA SEQUENCE VARGLLSRRP LPEGEGYLNY RYDELKLLRE SLPTDRPLHE LALQYCLAHD DATA SEQUENCE VVATVAAGAS SIDQVKANVQ AVEATPLTAE ERQHIQKLAK AAVYEQHRE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.334 175.328 0.010 0.000 0.993 -1 H CA 0.000 56.053 56.048 0.008 0.000 1.023 -1 H CB 0.000 29.767 29.762 0.008 0.000 1.292 2 K N 3.055 123.474 120.400 0.033 0.000 2.219 2 K HA 0.555 4.876 4.320 0.001 0.000 0.258 2 K C -0.659 175.946 176.600 0.007 0.000 1.008 2 K CA -0.386 55.907 56.287 0.010 0.000 0.928 2 K CB 0.889 33.389 32.500 0.001 0.000 0.983 2 K HN 0.570 nan 8.250 nan 0.000 0.484 3 K N 1.401 121.794 120.400 -0.011 0.000 2.328 3 K HA 0.432 4.752 4.320 0.001 0.000 0.246 3 K C -0.655 175.910 176.600 -0.057 0.000 0.955 3 K CA -0.809 55.469 56.287 -0.015 0.000 0.817 3 K CB 2.095 34.600 32.500 0.008 0.000 1.208 3 K HN 0.364 nan 8.250 nan 0.000 0.432 4 R N 1.003 121.468 120.500 -0.058 0.000 2.807 4 R HA 0.225 4.565 4.340 0.001 0.000 0.276 4 R C -0.945 175.313 176.300 -0.071 0.000 0.979 4 R CA -1.003 55.047 56.100 -0.083 0.000 0.928 4 R CB 2.067 32.319 30.300 -0.079 0.000 1.191 4 R HN 0.539 nan 8.270 nan 0.000 0.471 5 Q N 1.905 121.655 119.800 -0.082 0.000 2.304 5 Q HA 0.123 4.463 4.340 0.001 0.000 0.260 5 Q C -0.906 175.059 176.000 -0.059 0.000 0.965 5 Q CA -0.407 55.383 55.803 -0.021 0.000 0.898 5 Q CB 0.875 29.594 28.738 -0.032 0.000 1.196 5 Q HN 0.346 nan 8.270 nan 0.000 0.402 6 L N 6.380 127.561 121.223 -0.069 0.000 2.363 6 L HA 0.316 4.657 4.340 0.001 0.000 0.286 6 L C 0.587 177.366 176.870 -0.151 0.000 1.106 6 L CA 1.547 56.311 54.840 -0.127 0.000 0.859 6 L CB -0.214 41.763 42.059 -0.138 0.000 1.223 6 L HN 0.938 nan 8.230 nan 0.000 0.446 7 G N 3.567 112.293 108.800 -0.122 0.000 2.596 7 G HA2 -0.418 3.542 3.960 0.001 0.000 0.295 7 G HA3 -0.418 3.542 3.960 0.001 0.000 0.295 7 G C 0.628 175.468 174.900 -0.100 0.000 1.240 7 G CA 0.470 45.505 45.100 -0.109 0.000 0.985 7 G HN 1.074 nan 8.290 nan 0.000 0.555 8 T N -1.163 113.332 114.554 -0.099 0.000 3.163 8 T HA 0.535 4.886 4.350 0.001 0.000 0.252 8 T C 1.335 175.967 174.700 -0.114 0.000 1.056 8 T CA 1.126 63.184 62.100 -0.070 0.000 0.947 8 T CB -0.291 68.562 68.868 -0.025 0.000 1.016 8 T HN 1.820 nan 8.240 nan 0.000 0.554 9 S N 2.089 117.620 115.700 -0.282 0.000 2.617 9 S HA 0.202 4.672 4.470 0.001 0.000 0.259 9 S C 0.329 174.761 174.600 -0.279 0.000 1.301 9 S CA -0.138 57.707 58.200 -0.591 0.000 0.984 9 S CB 0.566 62.997 63.200 -1.282 0.000 0.954 9 S HN 0.443 nan 8.310 nan 0.000 0.572 10 D N -0.373 119.903 120.400 -0.206 0.000 2.491 10 D HA 0.230 4.871 4.640 0.001 0.000 0.228 10 D C -0.101 176.086 176.300 -0.188 0.000 1.183 10 D CA -0.323 53.628 54.000 -0.080 0.000 0.827 10 D CB -0.596 40.195 40.800 -0.014 0.000 0.989 10 D HN 0.414 nan 8.370 nan 0.000 0.494 11 L N 1.105 122.236 121.223 -0.153 0.000 2.313 11 L HA 0.277 4.617 4.340 0.001 0.000 0.282 11 L C 0.054 176.982 176.870 0.096 0.000 1.092 11 L CA -0.279 54.535 54.840 -0.043 0.000 0.831 11 L CB 0.369 42.427 42.059 -0.003 0.000 1.159 11 L HN 0.137 nan 8.230 nan 0.000 0.442 12 H N 3.014 122.097 119.070 0.022 0.000 2.690 12 H HA 0.342 4.899 4.556 0.000 0.000 0.280 12 H C -0.349 174.995 175.328 0.028 0.000 1.138 12 H CA -0.931 55.122 56.048 0.008 0.000 1.241 12 H CB 1.218 30.989 29.762 0.016 0.000 1.394 12 H HN 0.453 nan 8.280 nan 0.000 0.489 13 V N 1.397 121.375 119.914 0.106 0.000 2.472 13 V HA 0.381 4.501 4.120 0.001 0.000 0.290 13 V C 0.601 176.712 176.094 0.029 0.000 1.037 13 V CA -1.090 61.245 62.300 0.058 0.000 0.908 13 V CB 1.579 33.328 31.823 -0.123 0.000 0.985 13 V HN 0.734 nan 8.190 nan 0.000 0.454 14 S N 2.241 117.988 115.700 0.078 0.000 2.560 14 S HA 0.137 4.607 4.470 0.001 0.000 0.284 14 S C 0.759 175.373 174.600 0.024 0.000 1.327 14 S CA 0.170 58.407 58.200 0.063 0.000 1.055 14 S CB 0.543 63.803 63.200 0.100 0.000 0.868 14 S HN 0.871 nan 8.310 nan 0.000 0.506 15 E N 0.101 120.312 120.200 0.017 0.000 2.118 15 E HA -0.132 4.219 4.350 0.001 0.000 0.195 15 E C 0.362 176.978 176.600 0.027 0.000 0.992 15 E CA 0.837 57.239 56.400 0.004 0.000 0.804 15 E CB -0.073 29.633 29.700 0.009 0.000 0.741 15 E HN 0.564 nan 8.360 nan 0.000 0.458 16 L N 0.945 122.205 121.223 0.060 0.000 2.260 16 L HA 0.324 4.665 4.340 0.001 0.000 0.289 16 L C 0.228 177.184 176.870 0.142 0.000 1.057 16 L CA -0.056 54.842 54.840 0.097 0.000 0.811 16 L CB 1.110 43.233 42.059 0.106 0.000 1.184 16 L HN -0.099 nan 8.230 nan 0.000 0.429 17 G N 3.406 112.311 108.800 0.175 0.000 2.568 17 G HA2 0.403 4.363 3.960 0.001 0.000 0.293 17 G HA3 0.403 4.363 3.960 0.001 0.000 0.293 17 G C -1.499 173.619 174.900 0.363 0.000 1.347 17 G CA -0.406 44.887 45.100 0.322 0.000 1.039 17 G HN 0.482 nan 8.290 nan 0.000 0.523 18 F N 0.417 120.486 119.950 0.198 0.000 2.553 18 F HA 0.603 5.130 4.527 0.001 0.000 0.335 18 F C 0.337 176.203 175.800 0.109 0.000 1.148 18 F CA -1.139 56.933 58.000 0.119 0.000 0.963 18 F CB 1.405 40.453 39.000 0.081 0.000 1.217 18 F HN 0.619 nan 8.300 nan 0.000 0.441 19 G N 3.861 112.353 108.800 -0.513 0.000 2.355 19 G HA2 0.286 4.247 3.960 0.001 0.000 0.276 19 G HA3 0.286 4.247 3.960 0.001 0.000 0.276 19 G C 0.157 174.493 174.900 -0.940 0.000 1.198 19 G CA -0.427 44.386 45.100 -0.478 0.000 0.876 19 G HN 0.953 nan 8.290 nan 0.000 0.478 20 C N 3.029 122.039 119.300 -0.485 0.000 2.697 20 C HA 0.132 4.592 4.460 0.001 0.000 0.267 20 C C 2.516 177.402 174.990 -0.173 0.000 1.278 20 C CA -0.116 58.724 59.018 -0.296 0.000 1.708 20 C CB -1.248 26.515 27.740 0.039 0.000 1.860 20 C HN 0.879 nan 8.230 nan 0.000 0.589 21 M N 0.724 120.152 119.600 -0.288 0.000 2.279 21 M HA -0.098 4.382 4.480 0.001 0.000 0.264 21 M C 1.500 177.645 176.300 -0.257 0.000 1.062 21 M CA 1.398 56.434 55.300 -0.441 0.000 1.099 21 M CB 0.016 32.172 32.600 -0.740 0.000 1.394 21 M HN 0.227 nan 8.290 nan 0.000 0.426 22 S N 0.287 115.888 115.700 -0.166 0.000 2.582 22 S HA 0.215 4.686 4.470 0.001 0.000 0.234 22 S C 1.244 175.861 174.600 0.028 0.000 0.961 22 S CA -0.265 57.894 58.200 -0.068 0.000 0.953 22 S CB -0.069 63.096 63.200 -0.058 0.000 0.800 22 S HN 0.439 nan 8.310 nan 0.000 0.471 23 L N 1.497 122.767 121.223 0.079 0.000 2.191 23 L HA 0.036 4.376 4.340 0.001 0.000 0.212 23 L C 1.493 178.452 176.870 0.148 0.000 1.103 23 L CA 0.771 55.714 54.840 0.171 0.000 0.769 23 L CB -0.804 41.409 42.059 0.257 0.000 0.908 23 L HN 0.570 nan 8.230 nan 0.000 0.438 24 G N -0.703 108.174 108.800 0.129 0.000 2.685 24 G HA2 -0.257 3.704 3.960 0.001 0.000 0.387 24 G HA3 -0.257 3.704 3.960 0.001 0.000 0.387 24 G C 0.336 175.382 174.900 0.243 0.000 1.324 24 G CA -0.149 45.030 45.100 0.131 0.000 0.878 24 G HN 0.165 nan 8.290 nan 0.000 0.527 25 T N -2.838 111.845 114.554 0.213 0.000 3.092 25 T HA 0.419 4.769 4.350 0.001 0.000 0.258 25 T C 0.365 175.275 174.700 0.350 0.000 1.031 25 T CA 1.054 63.331 62.100 0.294 0.000 0.925 25 T CB 0.419 69.370 68.868 0.138 0.000 1.036 25 T HN 0.696 nan 8.240 nan 0.000 0.544 26 D N 1.465 121.983 120.400 0.196 0.000 2.347 26 D HA 0.190 4.831 4.640 0.001 0.000 0.235 26 D C 1.202 177.389 176.300 -0.189 0.000 1.149 26 D CA -0.397 53.633 54.000 0.050 0.000 0.850 26 D CB 1.144 41.949 40.800 0.010 0.000 1.061 26 D HN 0.255 nan 8.370 nan 0.000 0.487 27 E N 1.989 121.978 120.200 -0.352 0.000 2.058 27 E HA -0.223 4.127 4.350 0.001 0.000 0.194 27 E C 1.136 177.437 176.600 -0.499 0.000 0.997 27 E CA 1.407 57.283 56.400 -0.874 0.000 0.801 27 E CB 0.241 29.650 29.700 -0.485 0.000 0.746 27 E HN 0.563 nan 8.360 nan 0.000 0.450 28 T N 0.768 115.173 114.554 -0.249 0.000 2.684 28 T HA -0.200 4.151 4.350 0.001 0.000 0.267 28 T C 1.839 176.450 174.700 -0.149 0.000 1.036 28 T CA 1.853 63.855 62.100 -0.163 0.000 1.148 28 T CB -0.237 68.575 68.868 -0.094 0.000 0.863 28 T HN 0.044 nan 8.240 nan 0.000 0.436 29 K N 1.658 121.982 120.400 -0.127 0.000 2.057 29 K HA 0.146 4.467 4.320 0.001 0.000 0.206 29 K C 2.276 178.821 176.600 -0.092 0.000 1.050 29 K CA 1.362 57.599 56.287 -0.083 0.000 0.935 29 K CB -0.853 31.621 32.500 -0.043 0.000 0.715 29 K HN 0.252 nan 8.250 nan 0.000 0.439 30 A N 0.960 123.688 122.820 -0.153 0.000 1.908 30 A HA -0.196 4.124 4.320 0.001 0.000 0.218 30 A C 2.130 179.648 177.584 -0.111 0.000 1.181 30 A CA 1.873 53.844 52.037 -0.110 0.000 0.627 30 A CB -0.500 18.365 19.000 -0.226 0.000 0.818 30 A HN 0.384 nan 8.150 nan 0.000 0.445 31 R N -0.998 119.391 120.500 -0.185 0.000 2.115 31 R HA -0.020 4.320 4.340 0.001 0.000 0.230 31 R C 2.445 178.689 176.300 -0.092 0.000 1.111 31 R CA 1.176 57.201 56.100 -0.125 0.000 0.976 31 R CB -0.268 29.950 30.300 -0.136 0.000 0.870 31 R HN 0.475 nan 8.270 nan 0.000 0.445 32 R N 0.570 121.016 120.500 -0.090 0.000 2.081 32 R HA -0.086 4.254 4.340 0.001 0.000 0.235 32 R C 2.265 178.518 176.300 -0.077 0.000 1.131 32 R CA 1.398 57.455 56.100 -0.072 0.000 0.960 32 R CB -0.333 29.931 30.300 -0.060 0.000 0.856 32 R HN 0.211 nan 8.270 nan 0.000 0.436 33 I N 0.495 121.020 120.570 -0.075 0.000 2.179 33 I HA -0.299 3.871 4.170 0.001 0.000 0.242 33 I C 2.412 178.411 176.117 -0.197 0.000 1.088 33 I CA 1.177 62.416 61.300 -0.102 0.000 1.357 33 I CB -0.197 37.784 38.000 -0.032 0.000 1.051 33 I HN 0.155 nan 8.210 nan 0.000 0.409 34 M N -0.197 119.307 119.600 -0.160 0.000 2.213 34 M HA -0.203 4.277 4.480 0.001 0.000 0.263 34 M C 1.764 177.973 176.300 -0.152 0.000 1.062 34 M CA 1.565 56.752 55.300 -0.188 0.000 1.105 34 M CB -1.160 31.399 32.600 -0.068 0.000 1.385 34 M HN 0.216 nan 8.290 nan 0.000 0.417 35 D N 0.520 120.856 120.400 -0.107 0.000 2.123 35 D HA -0.185 4.456 4.640 0.001 0.000 0.196 35 D C 1.941 178.187 176.300 -0.091 0.000 0.992 35 D CA 1.405 55.356 54.000 -0.081 0.000 0.833 35 D CB -0.144 40.618 40.800 -0.063 0.000 0.954 35 D HN 0.365 nan 8.370 nan 0.000 0.455 36 E N 0.338 120.471 120.200 -0.111 0.000 2.072 36 E HA -0.100 4.250 4.350 0.001 0.000 0.191 36 E C 2.093 178.614 176.600 -0.132 0.000 0.985 36 E CA 0.519 56.856 56.400 -0.104 0.000 0.801 36 E CB -0.196 29.445 29.700 -0.098 0.000 0.750 36 E HN -0.007 nan 8.360 nan 0.000 0.452 37 V N 0.755 120.530 119.914 -0.233 0.000 2.252 37 V HA -0.312 3.809 4.120 0.001 0.000 0.249 37 V C 2.417 178.435 176.094 -0.128 0.000 1.056 37 V CA 2.076 64.212 62.300 -0.273 0.000 1.022 37 V CB -0.534 30.952 31.823 -0.562 0.000 0.641 37 V HN 0.329 nan 8.190 nan 0.000 0.445 38 L N -0.477 120.683 121.223 -0.105 0.000 2.109 38 L HA -0.145 4.196 4.340 0.001 0.000 0.207 38 L C 2.562 179.416 176.870 -0.026 0.000 1.086 38 L CA 1.740 56.552 54.840 -0.046 0.000 0.760 38 L CB -0.654 41.383 42.059 -0.036 0.000 0.910 38 L HN 0.408 nan 8.230 nan 0.000 0.437 39 E N 0.957 121.136 120.200 -0.036 0.000 2.118 39 E HA -0.213 4.138 4.350 0.001 0.000 0.195 39 E C 2.035 178.632 176.600 -0.005 0.000 0.992 39 E CA 1.056 57.444 56.400 -0.019 0.000 0.804 39 E CB 0.011 29.696 29.700 -0.026 0.000 0.741 39 E HN 0.500 nan 8.360 nan 0.000 0.458 40 L N -0.631 120.585 121.223 -0.011 0.000 2.591 40 L HA 0.180 4.520 4.340 0.001 0.000 0.228 40 L C 1.337 178.223 176.870 0.027 0.000 1.133 40 L CA 0.449 55.294 54.840 0.009 0.000 0.880 40 L CB 0.263 42.323 42.059 0.001 0.000 1.033 40 L HN 0.440 nan 8.230 nan 0.000 0.450 41 G N 0.563 109.377 108.800 0.025 0.000 2.157 41 G HA2 -0.255 3.705 3.960 0.001 0.000 0.239 41 G HA3 -0.255 3.705 3.960 0.001 0.000 0.239 41 G C 0.247 175.180 174.900 0.055 0.000 0.982 41 G CA -0.430 44.695 45.100 0.041 0.000 0.650 41 G HN 0.254 nan 8.290 nan 0.000 0.527 42 I N 1.571 122.173 120.570 0.053 0.000 2.556 42 I HA 0.175 4.345 4.170 0.001 0.000 0.284 42 I C 1.214 177.391 176.117 0.099 0.000 1.114 42 I CA 0.353 61.707 61.300 0.091 0.000 1.418 42 I CB 0.822 38.878 38.000 0.093 0.000 1.394 42 I HN 0.336 nan 8.210 nan 0.000 0.552 43 N N 5.540 124.326 118.700 0.143 0.000 2.170 43 N HA -0.020 4.720 4.740 0.001 0.000 0.222 43 N C -0.675 174.956 175.510 0.201 0.000 1.218 43 N CA -0.233 52.903 53.050 0.142 0.000 0.889 43 N CB 0.214 38.777 38.487 0.127 0.000 1.083 43 N HN 0.525 nan 8.380 nan 0.000 0.520 44 Y N 1.091 121.448 120.300 0.094 0.000 2.326 44 Y HA 0.573 5.123 4.550 0.000 0.000 0.329 44 Y C -1.506 174.474 175.900 0.135 0.000 0.973 44 Y CA -1.017 57.143 58.100 0.099 0.000 1.162 44 Y CB 1.084 39.595 38.460 0.086 0.000 1.147 44 Y HN -0.069 nan 8.280 nan 0.000 0.456 45 L N 5.816 126.850 121.223 -0.315 0.000 2.341 45 L HA 0.435 4.775 4.340 0.001 0.000 0.278 45 L C -1.227 175.442 176.870 -0.336 0.000 1.005 45 L CA -0.872 53.888 54.840 -0.134 0.000 0.818 45 L CB 1.998 44.059 42.059 0.002 0.000 1.259 45 L HN 0.605 nan 8.230 nan 0.000 0.418 46 D N 1.462 121.766 120.400 -0.159 0.000 2.344 46 D HA 0.494 5.134 4.640 0.001 0.000 0.239 46 D C -0.464 175.824 176.300 -0.019 0.000 1.064 46 D CA -0.010 53.923 54.000 -0.111 0.000 0.829 46 D CB 1.784 42.596 40.800 0.019 0.000 1.129 46 D HN 0.492 nan 8.370 nan 0.000 0.506 47 T N 1.694 116.230 114.554 -0.030 0.000 2.645 47 T HA 0.888 5.238 4.350 0.001 0.000 0.273 47 T C -1.636 172.916 174.700 -0.246 0.000 0.960 47 T CA -0.337 61.774 62.100 0.018 0.000 1.051 47 T CB 1.082 69.966 68.868 0.026 0.000 1.366 47 T HN 0.524 nan 8.240 nan 0.000 0.536 48 A N 0.660 123.156 122.820 -0.540 0.000 2.589 48 A HA 0.568 4.888 4.320 0.001 0.000 0.296 48 A C 0.339 177.637 177.584 -0.477 0.000 1.062 48 A CA 0.045 51.640 52.037 -0.738 0.000 0.686 48 A CB 1.134 19.255 19.000 -1.465 0.000 1.282 48 A HN 0.848 nan 8.150 nan 0.000 0.404 49 D N 0.959 121.233 120.400 -0.210 0.000 2.178 49 D HA -0.181 4.459 4.640 0.001 0.000 0.201 49 D C 1.362 177.526 176.300 -0.226 0.000 0.980 49 D CA 1.486 55.462 54.000 -0.041 0.000 0.842 49 D CB -0.185 40.734 40.800 0.198 0.000 0.948 49 D HN 0.414 nan 8.370 nan 0.000 0.472 50 L N -0.394 120.617 121.223 -0.353 0.000 2.201 50 L HA -0.005 4.336 4.340 0.001 0.000 0.212 50 L C -0.019 176.551 176.870 -0.499 0.000 1.105 50 L CA 0.690 55.161 54.840 -0.615 0.000 0.775 50 L CB -0.798 40.969 42.059 -0.487 0.000 0.913 50 L HN -0.107 nan 8.230 nan 0.000 0.440 51 Y N 1.815 121.924 120.300 -0.319 0.000 2.605 51 Y HA 0.084 4.635 4.550 0.000 0.000 0.336 51 Y C 1.145 176.879 175.900 -0.277 0.000 1.111 51 Y CA -0.269 57.679 58.100 -0.253 0.000 1.422 51 Y CB -1.381 36.982 38.460 -0.161 0.000 1.193 51 Y HN 0.321 nan 8.280 nan 0.000 0.526 52 N N 1.662 120.310 118.700 -0.086 0.000 2.708 52 N HA -0.293 4.447 4.740 0.001 0.000 0.249 52 N C -0.511 174.871 175.510 -0.213 0.000 1.097 52 N CA 0.891 53.861 53.050 -0.133 0.000 0.710 52 N CB -0.971 37.435 38.487 -0.135 0.000 1.032 52 N HN 0.720 nan 8.380 nan 0.000 0.551 53 Q N -2.441 117.119 119.800 -0.400 0.000 2.435 53 Q HA -0.293 4.047 4.340 0.001 0.000 0.312 53 Q C 1.205 177.060 176.000 -0.241 0.000 1.333 53 Q CA 0.899 56.342 55.803 -0.599 0.000 0.883 53 Q CB -1.811 26.812 28.738 -0.191 0.000 1.170 53 Q HN 0.947 nan 8.270 nan 0.000 0.443 54 G N -0.804 107.849 108.800 -0.245 0.000 2.217 54 G HA2 -0.361 3.599 3.960 0.001 0.000 0.246 54 G HA3 -0.361 3.599 3.960 0.001 0.000 0.246 54 G C 0.398 175.220 174.900 -0.130 0.000 0.990 54 G CA 0.376 45.436 45.100 -0.066 0.000 0.627 54 G HN 0.404 nan 8.290 nan 0.000 0.522 55 L N 1.586 122.679 121.223 -0.217 0.000 2.093 55 L HA 0.181 4.522 4.340 0.001 0.000 0.208 55 L C 2.256 178.779 176.870 -0.579 0.000 1.085 55 L CA 2.742 57.335 54.840 -0.412 0.000 0.755 55 L CB -0.534 41.246 42.059 -0.466 0.000 0.904 55 L HN 0.471 nan 8.230 nan 0.000 0.435 56 N N -0.356 118.149 118.700 -0.326 0.000 2.084 56 N HA -0.240 4.501 4.740 0.001 0.000 0.190 56 N C 1.710 177.193 175.510 -0.046 0.000 1.030 56 N CA 1.737 54.696 53.050 -0.151 0.000 0.849 56 N CB 0.040 38.556 38.487 0.048 0.000 1.012 56 N HN 0.541 nan 8.380 nan 0.000 0.423 57 E N 0.434 120.601 120.200 -0.055 0.000 2.077 57 E HA -0.199 4.152 4.350 0.001 0.000 0.193 57 E C 2.143 178.744 176.600 0.001 0.000 0.989 57 E CA 0.973 57.361 56.400 -0.019 0.000 0.800 57 E CB -0.027 29.653 29.700 -0.033 0.000 0.746 57 E HN 0.488 nan 8.360 nan 0.000 0.452 58 Q N -0.304 119.473 119.800 -0.039 0.000 2.096 58 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 58 Q C 2.033 178.144 176.000 0.186 0.000 0.982 58 Q CA 1.228 57.047 55.803 0.027 0.000 0.850 58 Q CB -0.136 28.592 28.738 -0.018 0.000 0.901 58 Q HN 0.255 nan 8.270 nan 0.000 0.422 59 F N 0.022 119.986 119.950 0.025 0.000 2.134 59 F HA -0.172 4.355 4.527 0.001 0.000 0.299 59 F C 2.350 178.166 175.800 0.026 0.000 1.097 59 F CA 0.470 58.487 58.000 0.028 0.000 1.264 59 F CB -1.124 37.900 39.000 0.040 0.000 1.001 59 F HN -0.116 nan 8.300 nan 0.000 0.479 60 V N 0.146 120.197 119.914 0.229 0.000 2.332 60 V HA -0.259 3.861 4.120 0.001 0.000 0.248 60 V C 2.713 178.851 176.094 0.074 0.000 1.055 60 V CA 2.024 64.401 62.300 0.129 0.000 1.038 60 V CB -1.550 30.329 31.823 0.093 0.000 0.651 60 V HN 0.442 nan 8.190 nan 0.000 0.450 61 G N -0.555 108.283 108.800 0.064 0.000 2.422 61 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 61 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 61 G C 1.670 176.591 174.900 0.036 0.000 1.146 61 G CA 0.705 45.821 45.100 0.028 0.000 0.769 61 G HN 0.468 nan 8.290 nan 0.000 0.547 62 K N 0.515 120.956 120.400 0.068 0.000 2.057 62 K HA 0.066 4.387 4.320 0.001 0.000 0.206 62 K C 2.944 179.559 176.600 0.025 0.000 1.050 62 K CA 0.907 57.223 56.287 0.049 0.000 0.935 62 K CB -0.202 32.339 32.500 0.069 0.000 0.715 62 K HN 0.261 nan 8.250 nan 0.000 0.439 63 A N 1.292 124.132 122.820 0.032 0.000 1.933 63 A HA -0.107 4.213 4.320 0.001 0.000 0.218 63 A C 1.935 179.521 177.584 0.003 0.000 1.175 63 A CA 1.245 53.288 52.037 0.010 0.000 0.628 63 A CB -0.409 18.603 19.000 0.021 0.000 0.814 63 A HN 0.179 nan 8.150 nan 0.000 0.444 64 L N -0.979 120.247 121.223 0.006 0.000 2.567 64 L HA 0.090 4.431 4.340 0.001 0.000 0.225 64 L C 1.017 177.882 176.870 -0.008 0.000 1.119 64 L CA -0.091 54.745 54.840 -0.005 0.000 0.871 64 L CB -0.193 41.856 42.059 -0.016 0.000 1.036 64 L HN 0.286 nan 8.230 nan 0.000 0.459 65 K N 0.997 121.395 120.400 -0.004 0.000 2.472 65 K HA 0.124 4.445 4.320 0.001 0.000 0.280 65 K C 1.121 177.720 176.600 -0.002 0.000 1.028 65 K CA 0.949 57.233 56.287 -0.004 0.000 1.045 65 K CB 0.315 32.816 32.500 0.001 0.000 0.902 65 K HN 0.226 nan 8.250 nan 0.000 0.478 66 G N 3.878 112.678 108.800 -0.000 0.000 2.179 66 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 66 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 66 G C 0.214 175.118 174.900 0.006 0.000 0.977 66 G CA 0.636 45.738 45.100 0.004 0.000 0.641 66 G HN 0.758 nan 8.290 nan 0.000 0.533 67 R N -0.928 119.574 120.500 0.004 0.000 2.559 67 R HA 0.443 4.783 4.340 0.001 0.000 0.448 67 R C 1.176 177.481 176.300 0.008 0.000 0.953 67 R CA -0.206 55.899 56.100 0.008 0.000 1.086 67 R CB 0.032 30.335 30.300 0.005 0.000 1.491 67 R HN 0.134 nan 8.270 nan 0.000 0.597 68 R N 0.990 121.492 120.500 0.003 0.000 2.173 68 R HA 0.072 4.413 4.340 0.001 0.000 0.208 68 R C 0.860 177.170 176.300 0.016 0.000 1.035 68 R CA 1.017 57.108 56.100 -0.014 0.000 1.004 68 R CB 0.338 30.606 30.300 -0.053 0.000 0.917 68 R HN 0.291 nan 8.270 nan 0.000 0.462 69 Q N 0.614 120.446 119.800 0.054 0.000 2.224 69 Q HA -0.086 4.254 4.340 0.001 0.000 0.203 69 Q C 0.482 176.542 176.000 0.101 0.000 0.970 69 Q CA 1.100 56.968 55.803 0.110 0.000 0.865 69 Q CB 0.037 28.836 28.738 0.102 0.000 0.922 69 Q HN 0.352 nan 8.270 nan 0.000 0.445 70 D N -0.277 120.163 120.400 0.067 0.000 2.358 70 D HA 0.122 4.762 4.640 0.001 0.000 0.224 70 D C 0.062 176.403 176.300 0.069 0.000 1.123 70 D CA 0.018 54.059 54.000 0.067 0.000 0.833 70 D CB 0.747 41.579 40.800 0.053 0.000 0.946 70 D HN 0.090 nan 8.370 nan 0.000 0.505 71 I N 1.658 122.265 120.570 0.062 0.000 2.412 71 I HA 0.224 4.394 4.170 0.001 0.000 0.296 71 I C 0.254 176.408 176.117 0.061 0.000 0.987 71 I CA -0.802 60.530 61.300 0.053 0.000 1.180 71 I CB 1.859 39.871 38.000 0.020 0.000 1.340 71 I HN -0.228 nan 8.210 nan 0.000 0.455 72 I N 6.583 127.202 120.570 0.082 0.000 2.291 72 I HA 0.186 4.356 4.170 0.001 0.000 0.292 72 I C -0.127 175.948 176.117 -0.071 0.000 1.064 72 I CA -0.631 60.725 61.300 0.093 0.000 1.269 72 I CB 0.774 38.920 38.000 0.243 0.000 1.418 72 I HN 0.264 nan 8.210 nan 0.000 0.485 73 L N 7.230 128.403 121.223 -0.083 0.000 2.272 73 L HA 0.755 5.095 4.340 0.001 0.000 0.289 73 L C -0.104 176.677 176.870 -0.149 0.000 1.032 73 L CA -0.181 54.564 54.840 -0.158 0.000 0.810 73 L CB 1.265 43.238 42.059 -0.144 0.000 1.205 73 L HN 0.646 nan 8.230 nan 0.000 0.422 74 A N 3.582 126.258 122.820 -0.241 0.000 2.342 74 A HA 0.812 5.133 4.320 0.001 0.000 0.323 74 A C -0.299 177.239 177.584 -0.078 0.000 1.125 74 A CA -0.298 51.660 52.037 -0.131 0.000 0.785 74 A CB 1.482 20.360 19.000 -0.203 0.000 1.221 74 A HN 0.730 nan 8.150 nan 0.000 0.463 75 T N 0.752 115.322 114.554 0.028 0.000 2.669 75 T HA 0.704 5.054 4.350 0.001 0.000 0.283 75 T C -1.067 173.664 174.700 0.051 0.000 1.019 75 T CA -0.530 61.578 62.100 0.013 0.000 1.039 75 T CB 1.107 69.988 68.868 0.022 0.000 1.374 75 T HN 0.696 nan 8.240 nan 0.000 0.523 76 K N 0.190 120.558 120.400 -0.054 0.000 2.509 76 K HA 0.810 5.131 4.320 0.001 0.000 0.266 76 K C -1.806 174.743 176.600 -0.085 0.000 0.987 76 K CA -0.917 55.264 56.287 -0.178 0.000 0.868 76 K CB 2.499 34.700 32.500 -0.499 0.000 1.421 76 K HN 0.373 nan 8.250 nan 0.000 0.444 77 V N -0.667 119.185 119.914 -0.102 0.000 3.087 77 V HA 0.698 4.819 4.120 0.001 0.000 0.306 77 V C -0.183 175.951 176.094 0.068 0.000 1.187 77 V CA 0.741 63.020 62.300 -0.035 0.000 0.999 77 V CB 1.747 33.397 31.823 -0.288 0.000 1.049 77 V HN 1.024 nan 8.190 nan 0.000 0.431 78 G N 3.756 112.598 108.800 0.071 0.000 2.797 78 G HA2 -0.143 3.818 3.960 0.001 0.000 0.195 78 G HA3 -0.143 3.818 3.960 0.001 0.000 0.195 78 G C 0.004 174.750 174.900 -0.256 0.000 1.026 78 G CA -0.017 44.898 45.100 -0.309 0.000 0.759 78 G HN 0.729 nan 8.290 nan 0.000 0.475 79 N N 1.442 120.216 118.700 0.124 0.000 2.402 79 N HA 0.359 5.099 4.740 0.001 0.000 0.252 79 N C -0.033 175.501 175.510 0.039 0.000 1.118 79 N CA -0.069 53.051 53.050 0.117 0.000 0.945 79 N CB 1.345 39.729 38.487 -0.172 0.000 1.147 79 N HN 0.471 nan 8.380 nan 0.000 0.495 80 R N 2.819 123.157 120.500 -0.271 0.000 2.254 80 R HA 0.340 4.681 4.340 0.001 0.000 0.318 80 R C -0.758 175.499 176.300 -0.072 0.000 1.031 80 R CA -0.338 55.444 56.100 -0.530 0.000 0.905 80 R CB 0.281 29.682 30.300 -1.498 0.000 1.050 80 R HN 0.440 nan 8.270 nan 0.000 0.456 81 F N 0.419 120.363 119.950 -0.011 0.000 2.629 81 F HA 0.699 5.226 4.527 0.000 0.000 0.316 81 F C -1.167 174.703 175.800 0.117 0.000 1.081 81 F CA -1.290 56.788 58.000 0.129 0.000 0.954 81 F CB 1.657 40.731 39.000 0.123 0.000 1.337 81 F HN 0.320 nan 8.300 nan 0.000 0.474 82 E N 0.495 120.866 120.200 0.285 0.000 2.331 82 E HA 0.272 4.623 4.350 0.001 0.000 0.275 82 E C -1.560 175.191 176.600 0.250 0.000 0.895 82 E CA -0.710 55.794 56.400 0.173 0.000 0.753 82 E CB 1.708 31.477 29.700 0.116 0.000 1.216 82 E HN 0.566 nan 8.360 nan 0.000 0.434 83 Q N 1.883 121.807 119.800 0.207 0.000 2.247 83 Q HA 0.320 4.660 4.340 0.001 0.000 0.288 83 Q C 0.717 176.788 176.000 0.119 0.000 1.079 83 Q CA 1.234 57.134 55.803 0.161 0.000 0.932 83 Q CB 0.691 29.503 28.738 0.123 0.000 1.133 83 Q HN 0.922 nan 8.270 nan 0.000 0.377 84 G N 2.235 111.102 108.800 0.112 0.000 2.195 84 G HA2 -0.178 3.782 3.960 0.001 0.000 0.224 84 G HA3 -0.178 3.782 3.960 0.001 0.000 0.224 84 G C -0.114 174.841 174.900 0.092 0.000 0.990 84 G CA -0.347 44.805 45.100 0.087 0.000 0.639 84 G HN 0.391 nan 8.290 nan 0.000 0.514 85 K N 1.343 121.818 120.400 0.125 0.000 2.270 85 K HA 0.534 4.854 4.320 0.001 0.000 0.255 85 K C 0.127 176.821 176.600 0.157 0.000 0.936 85 K CA -0.710 55.655 56.287 0.130 0.000 0.809 85 K CB 1.743 34.334 32.500 0.152 0.000 1.131 85 K HN 0.300 nan 8.250 nan 0.000 0.427 86 E N 0.761 121.033 120.200 0.121 0.000 2.390 86 E HA 0.276 4.626 4.350 0.001 0.000 0.261 86 E C 0.878 177.571 176.600 0.155 0.000 1.076 86 E CA 0.430 56.902 56.400 0.120 0.000 0.905 86 E CB 0.539 30.276 29.700 0.063 0.000 0.984 86 E HN 0.753 nan 8.360 nan 0.000 0.427 87 G N 1.304 110.218 108.800 0.190 0.000 2.601 87 G HA2 -0.203 3.758 3.960 0.001 0.000 0.252 87 G HA3 -0.203 3.758 3.960 0.001 0.000 0.252 87 G C -0.884 174.290 174.900 0.456 0.000 1.294 87 G CA 0.324 45.509 45.100 0.141 0.000 0.912 87 G HN 0.747 nan 8.290 nan 0.000 0.574 88 W N -2.345 119.070 121.300 0.190 0.000 2.982 88 W HA 0.725 5.386 4.660 0.001 0.000 0.344 88 W C -0.966 175.742 176.519 0.315 0.000 1.215 88 W CA -1.124 56.367 57.345 0.244 0.000 1.182 88 W CB 0.234 29.800 29.460 0.178 0.000 1.437 88 W HN 1.332 nan 8.180 nan 0.000 0.570 89 W N 0.862 122.353 121.300 0.318 0.000 3.029 89 W HA 0.592 5.252 4.660 0.000 0.000 0.339 89 W C -1.565 175.130 176.519 0.294 0.000 1.198 89 W CA -2.172 55.291 57.345 0.197 0.000 1.148 89 W CB 0.735 30.234 29.460 0.065 0.000 1.451 89 W HN 0.880 nan 8.180 nan 0.000 0.564 90 W N 4.104 125.525 121.300 0.202 0.000 2.331 90 W HA 0.306 4.966 4.660 0.001 0.000 0.306 90 W C -1.171 175.248 176.519 -0.167 0.000 1.162 90 W CA -0.061 57.278 57.345 -0.011 0.000 1.232 90 W CB 1.254 30.764 29.460 0.083 0.000 1.235 90 W HN 0.351 nan 8.180 nan 0.000 0.479 91 D N 8.714 128.455 120.400 -1.098 0.000 2.346 91 D HA 0.193 4.834 4.640 0.001 0.000 0.255 91 D C -1.926 173.792 176.300 -0.969 0.000 1.276 91 D CA -1.909 51.477 54.000 -1.023 0.000 0.941 91 D CB 1.751 41.716 40.800 -1.393 0.000 1.199 91 D HN 0.151 nan 8.370 nan 0.000 0.537 92 P HA 0.083 nan 4.420 nan 0.000 0.258 92 P C 0.124 177.283 177.300 -0.235 0.000 1.416 92 P CA -0.162 62.611 63.100 -0.546 0.000 0.927 92 P CB -0.105 31.410 31.700 -0.308 0.000 1.444 93 S N -0.343 115.243 115.700 -0.190 0.000 2.585 93 S HA 0.158 4.628 4.470 0.001 0.000 0.273 93 S C 1.428 175.964 174.600 -0.107 0.000 1.339 93 S CA -0.458 57.685 58.200 -0.096 0.000 1.028 93 S CB 1.691 64.861 63.200 -0.050 0.000 0.906 93 S HN -0.021 nan 8.310 nan 0.000 0.528 94 K N 1.788 122.126 120.400 -0.104 0.000 2.032 94 K HA -0.130 4.190 4.320 0.001 0.000 0.209 94 K C 2.178 178.700 176.600 -0.129 0.000 1.048 94 K CA 1.477 57.679 56.287 -0.141 0.000 0.927 94 K CB -0.907 31.529 32.500 -0.107 0.000 0.712 94 K HN 0.791 nan 8.250 nan 0.000 0.441 95 A N 0.157 122.932 122.820 -0.074 0.000 1.933 95 A HA -0.182 4.139 4.320 0.001 0.000 0.218 95 A C 2.097 179.641 177.584 -0.066 0.000 1.175 95 A CA 1.477 53.478 52.037 -0.060 0.000 0.628 95 A CB -0.894 18.092 19.000 -0.023 0.000 0.814 95 A HN 0.620 nan 8.150 nan 0.000 0.444 96 Y N 0.473 120.675 120.300 -0.163 0.000 2.133 96 Y HA -0.154 4.396 4.550 0.001 0.000 0.287 96 Y C 1.998 177.775 175.900 -0.205 0.000 1.134 96 Y CA 1.634 59.616 58.100 -0.196 0.000 1.133 96 Y CB -0.407 37.892 38.460 -0.269 0.000 0.987 96 Y HN 0.245 nan 8.280 nan 0.000 0.502 97 I N 0.540 120.861 120.570 -0.416 0.000 2.151 97 I HA -0.374 3.796 4.170 0.001 0.000 0.243 97 I C 2.259 178.157 176.117 -0.365 0.000 1.080 97 I CA 1.901 62.909 61.300 -0.487 0.000 1.339 97 I CB -0.425 37.279 38.000 -0.493 0.000 1.039 97 I HN 0.210 nan 8.210 nan 0.000 0.409 98 K N 0.152 120.381 120.400 -0.285 0.000 2.288 98 K HA -0.113 4.208 4.320 0.001 0.000 0.201 98 K C 1.880 178.360 176.600 -0.201 0.000 1.048 98 K CA 0.773 56.938 56.287 -0.204 0.000 0.956 98 K CB 0.023 32.427 32.500 -0.161 0.000 0.746 98 K HN 0.334 nan 8.250 nan 0.000 0.461 99 E N 0.614 120.662 120.200 -0.254 0.000 2.086 99 E HA -0.040 4.310 4.350 0.001 0.000 0.190 99 E C 2.079 178.505 176.600 -0.290 0.000 0.975 99 E CA 0.711 56.970 56.400 -0.234 0.000 0.813 99 E CB -0.083 29.501 29.700 -0.193 0.000 0.768 99 E HN 0.229 nan 8.360 nan 0.000 0.457 100 A N 1.470 123.991 122.820 -0.497 0.000 1.933 100 A HA -0.135 4.186 4.320 0.001 0.000 0.218 100 A C 2.474 179.934 177.584 -0.207 0.000 1.175 100 A CA 1.370 53.132 52.037 -0.457 0.000 0.628 100 A CB -0.808 17.694 19.000 -0.830 0.000 0.814 100 A HN 0.158 nan 8.150 nan 0.000 0.444 101 V N 0.124 119.941 119.914 -0.162 0.000 2.469 101 V HA -0.282 3.839 4.120 0.001 0.000 0.251 101 V C 2.295 178.276 176.094 -0.188 0.000 1.064 101 V CA 2.618 64.805 62.300 -0.189 0.000 1.066 101 V CB -0.561 31.076 31.823 -0.309 0.000 0.667 101 V HN 0.655 nan 8.190 nan 0.000 0.461 102 K N -0.465 119.842 120.400 -0.156 0.000 2.097 102 K HA -0.147 4.173 4.320 0.001 0.000 0.205 102 K C 1.820 178.362 176.600 -0.097 0.000 1.050 102 K CA 1.649 57.863 56.287 -0.121 0.000 0.938 102 K CB -0.279 32.158 32.500 -0.105 0.000 0.718 102 K HN 0.511 nan 8.250 nan 0.000 0.442 103 D N 0.486 120.830 120.400 -0.094 0.000 2.117 103 D HA -0.082 4.559 4.640 0.001 0.000 0.198 103 D C 1.954 178.229 176.300 -0.042 0.000 0.982 103 D CA 1.031 54.995 54.000 -0.059 0.000 0.828 103 D CB -0.141 40.627 40.800 -0.054 0.000 0.967 103 D HN -0.015 nan 8.370 nan 0.000 0.464 104 S N 0.629 116.297 115.700 -0.052 0.000 2.368 104 S HA -0.075 4.395 4.470 0.001 0.000 0.225 104 S C 2.236 176.786 174.600 -0.084 0.000 1.030 104 S CA 0.519 58.688 58.200 -0.051 0.000 0.999 104 S CB -0.235 62.936 63.200 -0.048 0.000 0.844 104 S HN 0.235 nan 8.310 nan 0.000 0.459 105 L N 0.971 122.125 121.223 -0.116 0.000 2.046 105 L HA -0.137 4.203 4.340 0.001 0.000 0.208 105 L C 2.740 179.565 176.870 -0.074 0.000 1.077 105 L CA 1.415 56.188 54.840 -0.112 0.000 0.747 105 L CB -0.463 41.526 42.059 -0.117 0.000 0.896 105 L HN 0.276 nan 8.230 nan 0.000 0.432 106 R N 0.411 120.877 120.500 -0.058 0.000 2.073 106 R HA -0.159 4.181 4.340 0.001 0.000 0.234 106 R C 2.494 178.779 176.300 -0.026 0.000 1.134 106 R CA 1.456 57.534 56.100 -0.037 0.000 0.952 106 R CB -0.093 30.189 30.300 -0.030 0.000 0.850 106 R HN 0.251 nan 8.270 nan 0.000 0.433 107 R N 0.134 120.621 120.500 -0.022 0.000 2.096 107 R HA -0.085 4.255 4.340 0.001 0.000 0.235 107 R C 2.179 178.471 176.300 -0.014 0.000 1.127 107 R CA 1.332 57.426 56.100 -0.010 0.000 0.968 107 R CB -0.256 30.041 30.300 -0.005 0.000 0.861 107 R HN 0.290 nan 8.270 nan 0.000 0.440 108 L N 0.901 122.102 121.223 -0.036 0.000 2.599 108 L HA 0.002 4.342 4.340 0.001 0.000 0.230 108 L C 0.259 177.098 176.870 -0.051 0.000 1.141 108 L CA 0.267 55.079 54.840 -0.046 0.000 0.877 108 L CB -0.212 41.799 42.059 -0.080 0.000 1.009 108 L HN 0.227 nan 8.230 nan 0.000 0.447 109 Q N 0.219 119.994 119.800 -0.041 0.000 2.451 109 Q HA -0.221 4.119 4.340 0.001 0.000 0.305 109 Q C 0.211 176.177 176.000 -0.056 0.000 1.345 109 Q CA 0.938 56.719 55.803 -0.036 0.000 0.854 109 Q CB -1.760 26.968 28.738 -0.017 0.000 1.162 109 Q HN 0.455 nan 8.270 nan 0.000 0.440 110 T N -1.286 113.218 114.554 -0.083 0.000 2.816 110 T HA 0.373 4.724 4.350 0.001 0.000 0.299 110 T C -0.455 174.191 174.700 -0.090 0.000 1.230 110 T CA -0.089 61.944 62.100 -0.113 0.000 1.007 110 T CB 1.437 70.165 68.868 -0.234 0.000 1.289 110 T HN 0.248 nan 8.240 nan 0.000 0.508 111 D N 0.249 120.627 120.400 -0.038 0.000 2.398 111 D HA 0.188 4.828 4.640 0.001 0.000 0.210 111 D C 0.082 176.439 176.300 0.096 0.000 1.094 111 D CA 0.113 54.128 54.000 0.025 0.000 0.839 111 D CB -0.205 40.630 40.800 0.059 0.000 0.963 111 D HN 0.576 nan 8.370 nan 0.000 0.506 112 Y N -1.621 118.640 120.300 -0.066 0.000 2.597 112 Y HA 0.654 5.204 4.550 0.000 0.000 0.340 112 Y C -1.490 174.364 175.900 -0.076 0.000 1.097 112 Y CA -1.829 56.225 58.100 -0.076 0.000 1.037 112 Y CB 0.980 39.407 38.460 -0.055 0.000 1.305 112 Y HN -0.257 nan 8.280 nan 0.000 0.463 113 I N 2.538 123.082 120.570 -0.042 0.000 2.441 113 I HA 0.302 4.473 4.170 0.001 0.000 0.295 113 I C -0.298 175.890 176.117 0.118 0.000 0.994 113 I CA -0.415 60.831 61.300 -0.091 0.000 1.144 113 I CB 1.942 39.852 38.000 -0.152 0.000 1.314 113 I HN 0.788 nan 8.210 nan 0.000 0.445 114 D N 3.870 124.343 120.400 0.122 0.000 2.117 114 D HA -0.026 4.614 4.640 0.001 0.000 0.198 114 D C -0.097 176.368 176.300 0.275 0.000 0.982 114 D CA 1.319 55.468 54.000 0.248 0.000 0.828 114 D CB 0.237 41.174 40.800 0.228 0.000 0.967 114 D HN 0.138 nan 8.370 nan 0.000 0.464 115 L N -0.005 121.347 121.223 0.216 0.000 2.441 115 L HA 0.352 4.692 4.340 0.001 0.000 0.270 115 L C -2.001 175.027 176.870 0.262 0.000 0.973 115 L CA -1.032 53.959 54.840 0.253 0.000 0.842 115 L CB 1.449 43.649 42.059 0.235 0.000 1.239 115 L HN -0.131 nan 8.230 nan 0.000 0.406 116 Y N 3.886 124.264 120.300 0.129 0.000 2.331 116 Y HA 0.619 5.170 4.550 0.001 0.000 0.338 116 Y C -0.723 175.208 175.900 0.052 0.000 0.976 116 Y CA -0.643 57.535 58.100 0.130 0.000 1.137 116 Y CB 1.338 39.945 38.460 0.244 0.000 1.172 116 Y HN 0.649 nan 8.280 nan 0.000 0.478 117 Q N 5.007 124.764 119.800 -0.071 0.000 2.337 117 Q HA 0.380 4.720 4.340 0.001 0.000 0.266 117 Q C -1.411 174.490 176.000 -0.165 0.000 1.023 117 Q CA -1.364 54.330 55.803 -0.182 0.000 0.829 117 Q CB 2.891 31.568 28.738 -0.102 0.000 1.306 117 Q HN 0.644 nan 8.270 nan 0.000 0.449 118 L N 2.571 123.719 121.223 -0.124 0.000 2.462 118 L HA 0.026 4.366 4.340 0.001 0.000 0.272 118 L C -0.124 176.855 176.870 0.183 0.000 1.166 118 L CA 0.746 55.673 54.840 0.145 0.000 0.880 118 L CB 0.050 42.195 42.059 0.143 0.000 1.142 118 L HN 0.672 nan 8.230 nan 0.000 0.473 119 H N 5.429 124.633 119.070 0.223 0.000 2.768 119 H HA 0.460 5.016 4.556 0.001 0.000 0.228 119 H C 0.633 176.009 175.328 0.081 0.000 1.812 119 H CA 0.294 56.428 56.048 0.143 0.000 1.273 119 H CB -0.219 29.620 29.762 0.128 0.000 1.631 119 H HN 0.916 nan 8.280 nan 0.000 0.526 120 G N 0.214 109.057 108.800 0.072 0.000 2.250 120 G HA2 0.268 4.228 3.960 0.001 0.000 0.189 120 G HA3 0.268 4.228 3.960 0.001 0.000 0.189 120 G C -0.220 174.523 174.900 -0.262 0.000 1.298 120 G CA -0.553 44.359 45.100 -0.313 0.000 1.246 120 G HN 0.988 nan 8.290 nan 0.000 0.513 121 G N -2.180 106.292 108.800 -0.547 0.000 2.379 121 G HA2 0.630 4.590 3.960 0.001 0.000 0.609 121 G HA3 0.630 4.590 3.960 0.001 0.000 0.609 121 G C -0.382 174.393 174.900 -0.209 0.000 1.484 121 G CA 0.836 45.890 45.100 -0.076 0.000 0.921 121 G HN 2.740 nan 8.290 nan 0.000 0.658 122 T N -1.241 113.313 114.554 0.001 0.000 2.896 122 T HA 0.664 5.014 4.350 0.001 0.000 0.297 122 T C 1.649 176.393 174.700 0.073 0.000 1.108 122 T CA -0.138 61.938 62.100 -0.039 0.000 1.004 122 T CB 1.587 70.423 68.868 -0.054 0.000 1.159 122 T HN 1.808 nan 8.240 nan 0.000 0.499 123 I N -1.249 119.342 120.570 0.035 0.000 3.334 123 I HA 0.184 4.355 4.170 0.001 0.000 0.282 123 I C 0.590 176.748 176.117 0.067 0.000 1.313 123 I CA 0.647 61.980 61.300 0.056 0.000 1.396 123 I CB -0.335 37.685 38.000 0.033 0.000 1.054 123 I HN 0.402 nan 8.210 nan 0.000 0.495 124 D N 1.198 121.647 120.400 0.081 0.000 2.349 124 D HA 0.030 4.671 4.640 0.001 0.000 0.215 124 D C 0.329 176.701 176.300 0.120 0.000 1.016 124 D CA 0.385 54.439 54.000 0.090 0.000 0.870 124 D CB -0.108 40.744 40.800 0.086 0.000 0.917 124 D HN 0.417 nan 8.370 nan 0.000 0.524 125 D N 1.516 122.017 120.400 0.169 0.000 2.378 125 D HA 0.038 4.679 4.640 0.001 0.000 0.238 125 D C -1.932 174.439 176.300 0.119 0.000 1.180 125 D CA -1.009 53.108 54.000 0.195 0.000 0.895 125 D CB 0.340 41.319 40.800 0.298 0.000 1.192 125 D HN 0.047 nan 8.370 nan 0.000 0.438 126 P HA 0.176 nan 4.420 nan 0.000 0.244 126 P C 0.822 178.151 177.300 0.048 0.000 1.769 126 P CA -0.005 63.126 63.100 0.052 0.000 1.102 126 P CB -0.111 31.608 31.700 0.032 0.000 1.937 127 I N 0.713 121.305 120.570 0.037 0.000 2.226 127 I HA -0.223 3.948 4.170 0.001 0.000 0.245 127 I C 1.677 177.773 176.117 -0.036 0.000 1.100 127 I CA 1.401 62.699 61.300 -0.004 0.000 1.374 127 I CB -0.289 37.642 38.000 -0.116 0.000 1.057 127 I HN 0.126 nan 8.210 nan 0.000 0.413 128 D N 0.448 120.829 120.400 -0.032 0.000 2.178 128 D HA -0.229 4.411 4.640 0.001 0.000 0.201 128 D C 2.003 178.302 176.300 -0.001 0.000 0.980 128 D CA 1.156 55.144 54.000 -0.021 0.000 0.842 128 D CB -0.154 40.637 40.800 -0.014 0.000 0.948 128 D HN 0.456 nan 8.370 nan 0.000 0.472 129 E N 0.032 120.232 120.200 0.000 0.000 2.072 129 E HA -0.116 4.234 4.350 0.001 0.000 0.190 129 E C 1.616 178.203 176.600 -0.023 0.000 0.982 129 E CA 1.128 57.520 56.400 -0.013 0.000 0.803 129 E CB 0.182 29.873 29.700 -0.014 0.000 0.755 129 E HN 0.084 nan 8.360 nan 0.000 0.453 130 T N 1.420 115.986 114.554 0.020 0.000 2.746 130 T HA -0.139 4.211 4.350 0.001 0.000 0.267 130 T C 1.901 176.659 174.700 0.096 0.000 1.039 130 T CA 1.366 63.489 62.100 0.038 0.000 1.142 130 T CB -0.199 68.802 68.868 0.221 0.000 0.866 130 T HN 0.186 nan 8.240 nan 0.000 0.444 131 I N 0.998 121.665 120.570 0.162 0.000 2.226 131 I HA -0.180 3.990 4.170 0.001 0.000 0.245 131 I C 2.639 178.772 176.117 0.028 0.000 1.100 131 I CA 1.422 62.828 61.300 0.176 0.000 1.374 131 I CB -0.415 37.665 38.000 0.134 0.000 1.057 131 I HN 0.321 nan 8.210 nan 0.000 0.413 132 E N 0.871 121.068 120.200 -0.004 0.000 2.118 132 E HA -0.238 4.112 4.350 0.001 0.000 0.195 132 E C 2.334 178.877 176.600 -0.095 0.000 0.992 132 E CA 1.247 57.625 56.400 -0.036 0.000 0.804 132 E CB -0.197 29.484 29.700 -0.032 0.000 0.741 132 E HN 0.545 nan 8.360 nan 0.000 0.458 133 A N 0.903 123.622 122.820 -0.168 0.000 1.865 133 A HA -0.190 4.130 4.320 0.001 0.000 0.217 133 A C 1.890 179.292 177.584 -0.304 0.000 1.191 133 A CA 1.344 53.214 52.037 -0.278 0.000 0.623 133 A CB -0.799 17.941 19.000 -0.433 0.000 0.826 133 A HN 0.172 nan 8.150 nan 0.000 0.444 134 F N 0.408 120.201 119.950 -0.261 0.000 2.134 134 F HA -0.112 4.415 4.527 0.000 0.000 0.299 134 F C 2.552 178.138 175.800 -0.356 0.000 1.097 134 F CA 1.475 59.225 58.000 -0.416 0.000 1.264 134 F CB -0.382 37.985 39.000 -1.054 0.000 1.001 134 F HN 0.203 nan 8.300 nan 0.000 0.479 135 E N 0.473 120.589 120.200 -0.141 0.000 2.110 135 E HA -0.199 4.151 4.350 0.001 0.000 0.193 135 E C 2.071 178.674 176.600 0.005 0.000 0.988 135 E CA 1.328 57.724 56.400 -0.006 0.000 0.804 135 E CB -0.403 29.321 29.700 0.039 0.000 0.745 135 E HN 0.572 nan 8.360 nan 0.000 0.458 136 E N 0.530 120.712 120.200 -0.031 0.000 2.072 136 E HA -0.079 4.271 4.350 0.001 0.000 0.190 136 E C 2.349 178.933 176.600 -0.026 0.000 0.982 136 E CA 0.449 56.830 56.400 -0.030 0.000 0.803 136 E CB -0.072 29.598 29.700 -0.051 0.000 0.755 136 E HN 0.181 nan 8.360 nan 0.000 0.453 137 L N 1.120 122.327 121.223 -0.027 0.000 2.083 137 L HA -0.194 4.146 4.340 0.001 0.000 0.209 137 L C 2.639 179.517 176.870 0.014 0.000 1.083 137 L CA 1.160 55.994 54.840 -0.010 0.000 0.752 137 L CB -0.353 41.717 42.059 0.019 0.000 0.899 137 L HN 0.072 nan 8.230 nan 0.000 0.433 138 K N 0.207 120.634 120.400 0.045 0.000 2.057 138 K HA -0.207 4.113 4.320 0.001 0.000 0.206 138 K C 2.117 178.714 176.600 -0.004 0.000 1.050 138 K CA 1.353 57.662 56.287 0.036 0.000 0.935 138 K CB 0.003 32.563 32.500 0.100 0.000 0.715 138 K HN 0.321 nan 8.250 nan 0.000 0.439 139 Q N 0.349 120.151 119.800 0.003 0.000 2.135 139 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 139 Q C 1.534 177.521 176.000 -0.022 0.000 0.981 139 Q CA 1.848 57.646 55.803 -0.009 0.000 0.856 139 Q CB 0.048 28.784 28.738 -0.004 0.000 0.902 139 Q HN 0.438 nan 8.270 nan 0.000 0.425 140 E N -1.078 119.107 120.200 -0.024 0.000 2.427 140 E HA 0.013 4.363 4.350 0.001 0.000 0.196 140 E C 0.921 177.500 176.600 -0.035 0.000 1.028 140 E CA 0.353 56.734 56.400 -0.030 0.000 0.864 140 E CB 0.277 29.957 29.700 -0.034 0.000 0.813 140 E HN 0.505 nan 8.360 nan 0.000 0.514 141 G N 0.661 109.437 108.800 -0.039 0.000 2.159 141 G HA2 -0.307 3.653 3.960 0.001 0.000 0.256 141 G HA3 -0.307 3.653 3.960 0.001 0.000 0.256 141 G C 1.042 175.930 174.900 -0.021 0.000 0.977 141 G CA 0.422 45.491 45.100 -0.052 0.000 0.652 141 G HN 0.239 nan 8.290 nan 0.000 0.531 142 V N 0.705 120.610 119.914 -0.017 0.000 2.548 142 V HA 0.168 4.288 4.120 0.001 0.000 0.249 142 V C 1.589 177.685 176.094 0.004 0.000 1.055 142 V CA 2.056 64.346 62.300 -0.017 0.000 1.065 142 V CB -0.406 31.376 31.823 -0.068 0.000 0.681 142 V HN 0.822 nan 8.190 nan 0.000 0.462 143 I N -3.588 116.994 120.570 0.020 0.000 2.785 143 I HA 0.519 4.690 4.170 0.001 0.000 0.302 143 I C 0.915 177.051 176.117 0.031 0.000 1.069 143 I CA -0.892 60.449 61.300 0.070 0.000 1.045 143 I CB 2.206 40.291 38.000 0.141 0.000 1.236 143 I HN -0.244 nan 8.210 nan 0.000 0.429 144 R N 2.112 122.630 120.500 0.030 0.000 2.075 144 R HA 0.249 4.589 4.340 0.001 0.000 0.220 144 R C -0.542 175.424 176.300 -0.557 0.000 1.118 144 R CA 1.071 57.023 56.100 -0.247 0.000 0.986 144 R CB 0.076 30.305 30.300 -0.117 0.000 0.884 144 R HN 0.612 nan 8.270 nan 0.000 0.439 145 Y N -1.604 118.800 120.300 0.173 0.000 2.655 145 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 145 Y C -0.872 175.170 175.900 0.236 0.000 1.154 145 Y CA -1.661 56.537 58.100 0.164 0.000 1.055 145 Y CB 1.402 39.902 38.460 0.065 0.000 1.295 145 Y HN -0.064 nan 8.280 nan 0.000 0.465 146 Y N -1.128 119.275 120.300 0.172 0.000 2.605 146 Y HA 1.025 5.575 4.550 0.000 0.000 0.343 146 Y C -0.376 175.441 175.900 -0.137 0.000 1.036 146 Y CA -1.571 56.485 58.100 -0.073 0.000 1.065 146 Y CB 1.685 39.932 38.460 -0.355 0.000 1.288 146 Y HN 0.734 nan 8.280 nan 0.000 0.481 147 G N 0.825 109.516 108.800 -0.182 0.000 2.749 147 G HA2 0.645 4.605 3.960 0.001 0.000 0.300 147 G HA3 0.645 4.605 3.960 0.001 0.000 0.300 147 G C -1.756 172.976 174.900 -0.281 0.000 1.352 147 G CA -0.796 44.172 45.100 -0.221 0.000 0.789 147 G HN 1.182 nan 8.290 nan 0.000 0.509 148 I N -2.607 117.815 120.570 -0.246 0.000 2.892 148 I HA 0.835 5.005 4.170 0.001 0.000 0.306 148 I C -0.729 175.299 176.117 -0.148 0.000 1.078 148 I CA -1.009 60.133 61.300 -0.262 0.000 1.032 148 I CB 2.559 40.301 38.000 -0.431 0.000 1.229 148 I HN 0.457 nan 8.210 nan 0.000 0.435 149 S N 2.835 118.475 115.700 -0.100 0.000 2.601 149 S HA 0.632 5.103 4.470 0.001 0.000 0.312 149 S C -0.804 173.758 174.600 -0.063 0.000 1.107 149 S CA -0.219 57.953 58.200 -0.045 0.000 1.129 149 S CB 0.266 63.466 63.200 0.001 0.000 0.982 149 S HN 0.792 nan 8.310 nan 0.000 0.469 150 S N 3.769 119.411 115.700 -0.098 0.000 2.537 150 S HA 0.520 4.991 4.470 0.001 0.000 0.270 150 S C -0.208 174.286 174.600 -0.177 0.000 1.142 150 S CA -0.804 57.300 58.200 -0.160 0.000 0.870 150 S CB 0.986 64.061 63.200 -0.209 0.000 1.112 150 S HN 0.822 nan 8.310 nan 0.000 0.466 151 I N 0.863 121.283 120.570 -0.249 0.000 3.762 151 I HA 0.549 4.719 4.170 0.001 0.000 0.333 151 I C -0.004 175.660 176.117 -0.755 0.000 1.566 151 I CA -0.597 60.451 61.300 -0.420 0.000 1.129 151 I CB 0.142 38.007 38.000 -0.226 0.000 1.218 151 I HN 0.216 nan 8.210 nan 0.000 0.456 152 R N 1.977 122.160 120.500 -0.528 0.000 2.215 152 R HA 0.364 4.704 4.340 0.001 0.000 0.336 152 R C -1.888 174.107 176.300 -0.508 0.000 0.996 152 R CA -1.611 54.199 56.100 -0.482 0.000 0.847 152 R CB 1.106 31.176 30.300 -0.385 0.000 1.127 152 R HN -0.003 nan 8.270 nan 0.000 0.465 153 P HA -0.205 nan 4.420 nan 0.000 0.218 153 P C 0.601 177.622 177.300 -0.465 0.000 1.148 153 P CA 1.285 63.857 63.100 -0.880 0.000 0.822 153 P CB 0.222 31.080 31.700 -1.404 0.000 0.784 154 N N -0.659 117.884 118.700 -0.260 0.000 2.166 154 N HA -0.112 4.628 4.740 0.001 0.000 0.186 154 N C 1.442 176.904 175.510 -0.080 0.000 1.019 154 N CA 1.409 54.388 53.050 -0.119 0.000 0.856 154 N CB -1.663 36.800 38.487 -0.039 0.000 0.993 154 N HN 0.030 nan 8.380 nan 0.000 0.426 155 V N 1.167 121.024 119.914 -0.095 0.000 2.307 155 V HA -0.092 4.029 4.120 0.001 0.000 0.245 155 V C 2.438 178.569 176.094 0.062 0.000 1.045 155 V CA 1.140 63.450 62.300 0.016 0.000 1.024 155 V CB -0.549 31.248 31.823 -0.042 0.000 0.651 155 V HN 0.235 nan 8.190 nan 0.000 0.449 156 I N -0.274 120.241 120.570 -0.092 0.000 2.151 156 I HA -0.311 3.859 4.170 0.001 0.000 0.243 156 I C 2.574 178.670 176.117 -0.034 0.000 1.080 156 I CA 1.803 63.055 61.300 -0.080 0.000 1.339 156 I CB -0.397 37.486 38.000 -0.196 0.000 1.039 156 I HN 0.270 nan 8.210 nan 0.000 0.409 157 K N 0.162 120.521 120.400 -0.068 0.000 2.097 157 K HA -0.156 4.164 4.320 0.001 0.000 0.205 157 K C 2.078 178.668 176.600 -0.016 0.000 1.050 157 K CA 0.996 57.265 56.287 -0.030 0.000 0.938 157 K CB -0.037 32.464 32.500 0.001 0.000 0.718 157 K HN 0.228 nan 8.250 nan 0.000 0.442 158 E N 0.166 120.368 120.200 0.003 0.000 2.077 158 E HA -0.171 4.179 4.350 0.001 0.000 0.193 158 E C 1.967 178.513 176.600 -0.090 0.000 0.989 158 E CA 1.383 57.761 56.400 -0.037 0.000 0.800 158 E CB -0.306 29.363 29.700 -0.051 0.000 0.746 158 E HN 0.384 nan 8.360 nan 0.000 0.452 159 Y N 0.841 121.125 120.300 -0.027 0.000 2.242 159 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 159 Y C 2.408 178.272 175.900 -0.060 0.000 1.137 159 Y CA 0.787 58.880 58.100 -0.012 0.000 1.181 159 Y CB -0.272 38.182 38.460 -0.010 0.000 0.989 159 Y HN -0.029 nan 8.280 nan 0.000 0.527 160 L N -0.621 120.587 121.223 -0.025 0.000 2.141 160 L HA -0.213 4.127 4.340 0.001 0.000 0.209 160 L C 2.209 178.975 176.870 -0.173 0.000 1.094 160 L CA 1.043 55.729 54.840 -0.256 0.000 0.763 160 L CB -0.344 41.342 42.059 -0.621 0.000 0.908 160 L HN 0.060 nan 8.230 nan 0.000 0.437 161 K N 0.329 120.689 120.400 -0.067 0.000 2.116 161 K HA -0.022 4.298 4.320 0.001 0.000 0.203 161 K C 1.970 178.591 176.600 0.035 0.000 1.052 161 K CA 1.283 57.592 56.287 0.037 0.000 0.952 161 K CB -0.056 32.463 32.500 0.032 0.000 0.729 161 K HN 0.265 nan 8.250 nan 0.000 0.446 162 R N 0.011 120.503 120.500 -0.013 0.000 2.404 162 R HA 0.134 4.474 4.340 0.001 0.000 0.237 162 R C 0.504 176.817 176.300 0.021 0.000 0.907 162 R CA -0.008 56.082 56.100 -0.018 0.000 1.063 162 R CB 0.825 31.072 30.300 -0.090 0.000 1.134 162 R HN 0.117 nan 8.270 nan 0.000 0.529 163 S N -0.910 114.828 115.700 0.064 0.000 2.740 163 S HA 0.357 4.827 4.470 0.001 0.000 0.300 163 S C -0.240 174.443 174.600 0.138 0.000 1.147 163 S CA -0.989 57.320 58.200 0.181 0.000 0.871 163 S CB 1.495 64.901 63.200 0.343 0.000 1.173 163 S HN -0.041 nan 8.310 nan 0.000 0.510 164 N N 1.346 120.131 118.700 0.143 0.000 2.380 164 N HA 0.262 5.002 4.740 0.001 0.000 0.255 164 N C 0.204 175.456 175.510 -0.431 0.000 1.158 164 N CA -0.241 52.778 53.050 -0.051 0.000 0.878 164 N CB -0.185 38.346 38.487 0.073 0.000 1.138 164 N HN 0.780 nan 8.380 nan 0.000 0.509 165 I N -1.708 118.592 120.570 -0.450 0.000 2.932 165 I HA -0.062 4.108 4.170 0.001 0.000 0.295 165 I C 1.459 177.405 176.117 -0.284 0.000 1.227 165 I CA -0.174 60.812 61.300 -0.523 0.000 1.429 165 I CB 0.665 38.519 38.000 -0.243 0.000 1.339 165 I HN -0.165 nan 8.210 nan 0.000 0.589 166 V N 1.190 120.951 119.914 -0.254 0.000 3.661 166 V HA 0.315 4.435 4.120 0.001 0.000 0.271 166 V C 0.604 176.616 176.094 -0.136 0.000 1.315 166 V CA 0.746 62.944 62.300 -0.170 0.000 1.072 166 V CB -0.889 30.807 31.823 -0.211 0.000 0.830 166 V HN 0.998 nan 8.190 nan 0.000 0.443 167 S N -0.297 115.325 115.700 -0.130 0.000 2.550 167 S HA 0.812 5.282 4.470 0.001 0.000 0.270 167 S C -1.245 173.299 174.600 -0.093 0.000 1.145 167 S CA -0.703 57.439 58.200 -0.097 0.000 0.852 167 S CB 2.088 65.244 63.200 -0.073 0.000 1.119 167 S HN 0.232 nan 8.310 nan 0.000 0.465 168 I N 2.002 122.532 120.570 -0.067 0.000 2.468 168 I HA 0.373 4.543 4.170 0.001 0.000 0.285 168 I C -0.440 175.664 176.117 -0.022 0.000 1.039 168 I CA -0.582 60.683 61.300 -0.059 0.000 1.074 168 I CB 1.990 39.963 38.000 -0.045 0.000 1.228 168 I HN 0.779 nan 8.210 nan 0.000 0.436 169 M N 7.767 127.359 119.600 -0.013 0.000 2.162 169 M HA 0.541 5.022 4.480 0.001 0.000 0.356 169 M C -1.303 175.025 176.300 0.047 0.000 1.303 169 M CA 0.536 55.853 55.300 0.029 0.000 1.116 169 M CB 0.537 33.160 32.600 0.039 0.000 1.632 169 M HN 0.599 nan 8.290 nan 0.000 0.469 170 M N 3.695 123.353 119.600 0.096 0.000 2.501 170 M HA 0.309 4.790 4.480 0.001 0.000 0.293 170 M C -0.927 175.493 176.300 0.200 0.000 1.192 170 M CA -0.723 54.660 55.300 0.139 0.000 0.886 170 M CB 2.470 35.177 32.600 0.179 0.000 1.710 170 M HN 0.651 nan 8.290 nan 0.000 0.457 171 Q N 2.169 122.098 119.800 0.216 0.000 2.297 171 Q HA 0.196 4.536 4.340 0.001 0.000 0.267 171 Q C -2.056 174.156 176.000 0.354 0.000 1.006 171 Q CA 0.347 56.298 55.803 0.247 0.000 0.896 171 Q CB 0.672 29.540 28.738 0.217 0.000 1.186 171 Q HN 0.568 nan 8.270 nan 0.000 0.392 172 Y N 3.073 123.473 120.300 0.166 0.000 2.399 172 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 172 Y C -1.463 174.542 175.900 0.175 0.000 1.111 172 Y CA -0.328 57.878 58.100 0.176 0.000 1.047 172 Y CB 1.455 40.040 38.460 0.209 0.000 1.259 172 Y HN 0.804 nan 8.280 nan 0.000 0.434 173 S N 4.297 119.927 115.700 -0.117 0.000 2.661 173 S HA 0.458 4.929 4.470 0.001 0.000 0.268 173 S C 0.388 174.881 174.600 -0.178 0.000 1.162 173 S CA -0.673 57.413 58.200 -0.188 0.000 0.817 173 S CB 0.636 63.817 63.200 -0.032 0.000 1.141 173 S HN 0.578 nan 8.310 nan 0.000 0.477 174 I N 0.642 121.090 120.570 -0.204 0.000 2.315 174 I HA -0.163 4.008 4.170 0.001 0.000 0.251 174 I C 1.670 177.704 176.117 -0.137 0.000 1.125 174 I CA 1.489 62.585 61.300 -0.341 0.000 1.392 174 I CB -0.418 37.350 38.000 -0.388 0.000 1.065 174 I HN 0.510 nan 8.210 nan 0.000 0.424 175 L N -0.626 120.559 121.223 -0.063 0.000 2.558 175 L HA 0.071 4.411 4.340 0.001 0.000 0.225 175 L C 0.237 177.276 176.870 0.282 0.000 1.128 175 L CA 0.284 55.156 54.840 0.054 0.000 0.868 175 L CB -0.052 41.958 42.059 -0.081 0.000 1.006 175 L HN 0.132 nan 8.230 nan 0.000 0.454 176 D N 0.007 120.534 120.400 0.211 0.000 2.363 176 D HA 0.171 4.811 4.640 0.001 0.000 0.258 176 D C 0.532 176.970 176.300 0.231 0.000 1.259 176 D CA -0.271 53.854 54.000 0.209 0.000 0.921 176 D CB 0.751 41.687 40.800 0.227 0.000 1.201 176 D HN -0.078 nan 8.370 nan 0.000 0.524 177 R N 1.494 122.094 120.500 0.167 0.000 2.359 177 R HA 0.232 4.572 4.340 0.001 0.000 0.231 177 R C 1.775 178.059 176.300 -0.028 0.000 0.913 177 R CA -0.070 56.150 56.100 0.199 0.000 1.075 177 R CB 0.578 30.977 30.300 0.166 0.000 1.087 177 R HN 0.194 nan 8.270 nan 0.000 0.515 178 R N 0.599 121.005 120.500 -0.156 0.000 2.105 178 R HA -0.121 4.220 4.340 0.001 0.000 0.239 178 R C -0.885 175.190 176.300 -0.376 0.000 1.135 178 R CA 1.324 57.136 56.100 -0.480 0.000 0.967 178 R CB -0.988 28.653 30.300 -1.099 0.000 0.861 178 R HN 0.156 nan 8.270 nan 0.000 0.442 179 P HA -0.136 nan 4.420 nan 0.000 0.220 179 P C 0.410 177.253 177.300 -0.762 0.000 1.148 179 P CA 1.131 64.143 63.100 -0.145 0.000 0.803 179 P CB 0.042 31.631 31.700 -0.185 0.000 0.782 180 E N -0.123 119.464 120.200 -1.022 0.000 2.160 180 E HA -0.249 4.101 4.350 0.001 0.000 0.195 180 E C 1.981 178.149 176.600 -0.721 0.000 0.991 180 E CA 0.897 56.530 56.400 -1.278 0.000 0.810 180 E CB -0.382 28.968 29.700 -0.585 0.000 0.742 180 E HN 0.431 nan 8.360 nan 0.000 0.466 181 E N -0.301 119.579 120.200 -0.533 0.000 2.209 181 E HA -0.199 4.152 4.350 0.001 0.000 0.196 181 E C 0.999 177.118 176.600 -0.802 0.000 0.993 181 E CA 1.120 57.125 56.400 -0.658 0.000 0.819 181 E CB 0.017 29.236 29.700 -0.801 0.000 0.745 181 E HN 0.383 nan 8.360 nan 0.000 0.477 182 W N -1.259 119.971 121.300 -0.116 0.000 3.177 182 W HA 0.169 4.829 4.660 -0.001 0.000 0.309 182 W C 1.388 178.007 176.519 0.167 0.000 1.224 182 W CA -0.835 56.533 57.345 0.038 0.000 1.718 182 W CB 0.113 29.622 29.460 0.082 0.000 1.078 182 W HN 0.028 nan 8.180 nan 0.000 0.618 183 F N 1.436 121.419 119.950 0.056 0.000 2.126 183 F HA -0.115 4.413 4.527 0.001 0.000 0.299 183 F C -0.383 175.439 175.800 0.037 0.000 1.096 183 F CA 0.387 58.399 58.000 0.020 0.000 1.255 183 F CB -2.492 36.481 39.000 -0.045 0.000 0.997 183 F HN -0.156 nan 8.300 nan 0.000 0.479 184 P HA -0.169 nan 4.420 nan 0.000 0.215 184 P C 2.144 179.531 177.300 0.145 0.000 1.153 184 P CA 1.097 64.270 63.100 0.122 0.000 0.853 184 P CB -0.062 31.667 31.700 0.048 0.000 0.788 185 L N -0.820 120.515 121.223 0.188 0.000 2.027 185 L HA -0.116 4.225 4.340 0.001 0.000 0.206 185 L C 2.175 179.225 176.870 0.301 0.000 1.074 185 L CA 1.740 56.735 54.840 0.259 0.000 0.745 185 L CB -1.147 41.102 42.059 0.315 0.000 0.898 185 L HN -0.134 nan 8.230 nan 0.000 0.433 186 I N -0.817 119.906 120.570 0.255 0.000 2.179 186 I HA -0.332 3.838 4.170 0.001 0.000 0.242 186 I C 2.511 178.718 176.117 0.149 0.000 1.088 186 I CA 1.441 62.852 61.300 0.185 0.000 1.357 186 I CB -0.404 37.693 38.000 0.163 0.000 1.051 186 I HN 0.395 nan 8.210 nan 0.000 0.409 187 Q N 0.223 120.091 119.800 0.112 0.000 2.119 187 Q HA -0.250 4.090 4.340 0.001 0.000 0.201 187 Q C 2.156 178.193 176.000 0.063 0.000 0.972 187 Q CA 1.330 57.167 55.803 0.056 0.000 0.847 187 Q CB -0.204 28.555 28.738 0.033 0.000 0.903 187 Q HN 0.490 nan 8.270 nan 0.000 0.433 188 E N 0.389 120.642 120.200 0.087 0.000 2.160 188 E HA -0.228 4.123 4.350 0.001 0.000 0.195 188 E C 0.895 177.456 176.600 -0.065 0.000 0.991 188 E CA 1.093 57.498 56.400 0.009 0.000 0.810 188 E CB 0.080 29.786 29.700 0.009 0.000 0.742 188 E HN 0.509 nan 8.360 nan 0.000 0.466 189 H N -1.529 117.559 119.070 0.029 0.000 2.539 189 H HA 0.196 4.752 4.556 0.000 0.000 0.267 189 H C 1.015 176.344 175.328 0.002 0.000 0.982 189 H CA 0.692 56.754 56.048 0.022 0.000 1.146 189 H CB 0.784 30.567 29.762 0.034 0.000 1.382 189 H HN 0.360 nan 8.280 nan 0.000 0.577 190 G N 0.460 109.304 108.800 0.073 0.000 2.160 190 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 190 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 190 G C -0.001 174.903 174.900 0.008 0.000 1.008 190 G CA 0.463 45.576 45.100 0.023 0.000 0.724 190 G HN 0.260 nan 8.290 nan 0.000 0.514 191 V N 0.270 120.199 119.914 0.026 0.000 2.716 191 V HA 0.729 4.849 4.120 0.001 0.000 0.304 191 V C 0.746 176.810 176.094 -0.051 0.000 1.053 191 V CA -0.124 62.166 62.300 -0.018 0.000 0.984 191 V CB 1.862 33.685 31.823 -0.001 0.000 1.021 191 V HN 0.347 nan 8.190 nan 0.000 0.467 192 S N 1.484 117.134 115.700 -0.083 0.000 2.638 192 S HA 0.672 5.142 4.470 0.001 0.000 0.298 192 S C -0.553 173.980 174.600 -0.110 0.000 1.111 192 S CA -0.530 57.602 58.200 -0.114 0.000 1.027 192 S CB 1.971 65.095 63.200 -0.126 0.000 1.064 192 S HN 0.435 nan 8.310 nan 0.000 0.525 193 V N 2.198 122.024 119.914 -0.146 0.000 2.481 193 V HA 0.415 4.535 4.120 0.001 0.000 0.286 193 V C -0.397 175.647 176.094 -0.084 0.000 1.042 193 V CA -0.550 61.689 62.300 -0.100 0.000 0.928 193 V CB 1.636 33.376 31.823 -0.138 0.000 0.986 193 V HN 0.646 nan 8.190 nan 0.000 0.462 194 V N 5.502 125.392 119.914 -0.040 0.000 2.370 194 V HA 0.357 4.477 4.120 0.001 0.000 0.283 194 V C -0.011 176.115 176.094 0.054 0.000 1.023 194 V CA -0.559 61.724 62.300 -0.029 0.000 0.857 194 V CB 1.752 33.565 31.823 -0.017 0.000 0.985 194 V HN 0.605 nan 8.190 nan 0.000 0.443 195 V N 6.997 126.960 119.914 0.083 0.000 2.432 195 V HA 0.466 4.587 4.120 0.001 0.000 0.275 195 V C 0.494 176.668 176.094 0.133 0.000 1.043 195 V CA -0.478 61.916 62.300 0.157 0.000 0.925 195 V CB 1.194 33.139 31.823 0.204 0.000 0.985 195 V HN 1.013 nan 8.190 nan 0.000 0.466 196 R N 3.104 123.691 120.500 0.146 0.000 2.856 196 R HA 0.757 5.097 4.340 0.001 0.000 0.258 196 R C 0.720 177.099 176.300 0.133 0.000 1.066 196 R CA -0.185 55.986 56.100 0.118 0.000 1.045 196 R CB 1.055 31.418 30.300 0.106 0.000 1.178 196 R HN 0.921 nan 8.270 nan 0.000 0.499 197 G N 0.946 109.806 108.800 0.101 0.000 2.258 197 G HA2 -0.191 3.769 3.960 0.001 0.000 0.274 197 G HA3 -0.191 3.769 3.960 0.001 0.000 0.274 197 G C -1.083 173.871 174.900 0.089 0.000 1.021 197 G CA 0.260 45.424 45.100 0.107 0.000 0.798 197 G HN 0.670 nan 8.290 nan 0.000 0.507 198 P HA -0.012 nan 4.420 nan 0.000 0.223 198 P C 1.565 178.873 177.300 0.013 0.000 1.151 198 P CA 1.712 64.839 63.100 0.045 0.000 0.787 198 P CB -0.086 31.649 31.700 0.058 0.000 0.788 199 V N -4.950 114.971 119.914 0.011 0.000 3.271 199 V HA 0.675 4.795 4.120 0.001 0.000 0.327 199 V C 1.031 177.079 176.094 -0.076 0.000 1.389 199 V CA -0.287 62.002 62.300 -0.019 0.000 1.156 199 V CB -1.136 30.696 31.823 0.015 0.000 1.103 199 V HN 0.116 nan 8.190 nan 0.000 0.453 200 A N 1.497 124.276 122.820 -0.068 0.000 2.704 200 A HA -0.284 4.037 4.320 0.001 0.000 0.299 200 A C 1.187 178.689 177.584 -0.137 0.000 1.507 200 A CA 1.334 53.282 52.037 -0.148 0.000 0.776 200 A CB -2.092 16.625 19.000 -0.473 0.000 1.027 200 A HN 1.110 nan 8.150 nan 0.000 0.475 201 R N -3.318 117.156 120.500 -0.044 0.000 3.758 201 R HA -0.231 4.109 4.340 0.001 0.000 0.299 201 R C 1.452 177.721 176.300 -0.051 0.000 1.182 201 R CA 1.390 57.473 56.100 -0.028 0.000 0.809 201 R CB -2.179 28.124 30.300 0.005 0.000 1.249 201 R HN 2.476 nan 8.270 nan 0.000 0.497 202 G N -1.079 107.679 108.800 -0.070 0.000 2.231 202 G HA2 -0.288 3.672 3.960 0.001 0.000 0.206 202 G HA3 -0.288 3.672 3.960 0.001 0.000 0.206 202 G C 0.662 175.502 174.900 -0.100 0.000 0.996 202 G CA 0.080 45.140 45.100 -0.067 0.000 0.645 202 G HN 0.186 nan 8.290 nan 0.000 0.498 203 L N 0.196 121.317 121.223 -0.170 0.000 2.191 203 L HA 0.187 4.527 4.340 0.001 0.000 0.212 203 L C 1.413 178.172 176.870 -0.185 0.000 1.103 203 L CA 0.931 55.641 54.840 -0.216 0.000 0.769 203 L CB -0.150 41.672 42.059 -0.395 0.000 0.908 203 L HN 0.232 nan 8.230 nan 0.000 0.438 204 L N 0.473 121.605 121.223 -0.152 0.000 2.701 204 L HA 0.241 4.581 4.340 0.001 0.000 0.237 204 L C 0.140 176.992 176.870 -0.030 0.000 1.204 204 L CA -0.253 54.524 54.840 -0.106 0.000 1.109 204 L CB -0.031 41.962 42.059 -0.110 0.000 1.409 204 L HN 0.192 nan 8.230 nan 0.000 0.428 205 S N -1.397 114.285 115.700 -0.031 0.000 2.755 205 S HA 0.414 4.885 4.470 0.001 0.000 0.286 205 S C 0.673 175.262 174.600 -0.019 0.000 1.207 205 S CA -0.990 57.209 58.200 -0.002 0.000 0.892 205 S CB 1.369 64.548 63.200 -0.034 0.000 1.240 205 S HN 0.164 nan 8.310 nan 0.000 0.525 206 R N 0.529 121.012 120.500 -0.029 0.000 2.152 206 R HA 0.117 4.457 4.340 0.001 0.000 0.232 206 R C 0.422 176.706 176.300 -0.027 0.000 1.117 206 R CA 0.606 56.691 56.100 -0.026 0.000 0.981 206 R CB -0.565 29.713 30.300 -0.037 0.000 0.870 206 R HN 0.546 nan 8.270 nan 0.000 0.451 207 R N 2.044 122.523 120.500 -0.034 0.000 2.585 207 R HA 0.031 4.371 4.340 0.001 0.000 0.275 207 R C -1.994 174.294 176.300 -0.020 0.000 1.018 207 R CA -1.050 55.033 56.100 -0.027 0.000 1.072 207 R CB -0.201 30.079 30.300 -0.032 0.000 0.953 207 R HN 0.074 nan 8.270 nan 0.000 0.419 208 P HA -0.056 nan 4.420 nan 0.000 0.266 208 P C -0.329 176.983 177.300 0.020 0.000 1.195 208 P CA 0.238 63.345 63.100 0.011 0.000 0.768 208 P CB 0.530 32.241 31.700 0.018 0.000 0.838 209 L N 4.927 126.178 121.223 0.048 0.000 2.462 209 L HA 0.140 4.480 4.340 0.001 0.000 0.272 209 L C -1.687 175.275 176.870 0.153 0.000 1.166 209 L CA -1.718 53.183 54.840 0.100 0.000 0.880 209 L CB -0.645 41.497 42.059 0.139 0.000 1.142 209 L HN 0.227 nan 8.230 nan 0.000 0.473 210 P HA 0.034 nan 4.420 nan 0.000 0.263 210 P C -0.441 176.830 177.300 -0.048 0.000 1.195 210 P CA -0.082 63.037 63.100 0.032 0.000 0.762 210 P CB 0.385 32.097 31.700 0.020 0.000 0.799 211 E N 1.736 121.810 120.200 -0.209 0.000 2.442 211 E HA 0.180 4.530 4.350 0.001 0.000 0.262 211 E C 1.347 177.563 176.600 -0.641 0.000 1.004 211 E CA 0.955 56.953 56.400 -0.671 0.000 0.928 211 E CB -0.011 29.456 29.700 -0.388 0.000 0.937 211 E HN 0.764 nan 8.360 nan 0.000 0.446 212 G N 2.971 111.161 108.800 -1.018 0.000 2.267 212 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 212 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 212 G C 0.022 174.854 174.900 -0.113 0.000 0.998 212 G CA 0.293 45.157 45.100 -0.393 0.000 0.620 212 G HN 0.560 nan 8.290 nan 0.000 0.529 213 E N 0.623 120.798 120.200 -0.042 0.000 2.216 213 E HA 0.539 4.889 4.350 0.001 0.000 0.279 213 E C 0.902 177.635 176.600 0.222 0.000 0.997 213 E CA -0.135 56.324 56.400 0.097 0.000 0.817 213 E CB 1.417 31.165 29.700 0.079 0.000 1.096 213 E HN 0.355 nan 8.360 nan 0.000 0.393 214 G N 1.434 110.350 108.800 0.194 0.000 2.583 214 G HA2 0.353 4.313 3.960 0.001 0.000 0.280 214 G HA3 0.353 4.313 3.960 0.001 0.000 0.280 214 G C -1.502 173.568 174.900 0.283 0.000 1.376 214 G CA -0.116 45.123 45.100 0.232 0.000 1.043 214 G HN 0.478 nan 8.290 nan 0.000 0.538 215 Y N -0.798 119.578 120.300 0.127 0.000 2.333 215 Y HA 0.397 4.947 4.550 0.001 0.000 0.319 215 Y C 0.498 176.498 175.900 0.167 0.000 1.200 215 Y CA -0.875 57.287 58.100 0.104 0.000 1.084 215 Y CB 0.292 38.773 38.460 0.036 0.000 1.268 215 Y HN 0.742 nan 8.280 nan 0.000 0.422 216 L N 2.223 123.280 121.223 -0.276 0.000 5.704 216 L HA -0.490 3.850 4.340 0.001 0.000 0.053 216 L C 0.975 177.850 176.870 0.008 0.000 2.571 216 L CA 1.999 56.734 54.840 -0.175 0.000 1.641 216 L CB -0.715 41.213 42.059 -0.219 0.000 2.792 216 L HN 0.907 nan 8.230 nan 0.000 0.961 217 N N -1.243 117.477 118.700 0.032 0.000 2.313 217 N HA 0.128 4.869 4.740 0.001 0.000 0.207 217 N C -0.452 175.005 175.510 -0.088 0.000 1.141 217 N CA -0.267 52.758 53.050 -0.042 0.000 0.830 217 N CB 0.079 38.502 38.487 -0.105 0.000 1.008 217 N HN 0.348 nan 8.380 nan 0.000 0.481 218 Y N 1.491 121.815 120.300 0.039 0.000 2.320 218 Y HA 0.352 4.902 4.550 0.001 0.000 0.334 218 Y C 0.718 176.658 175.900 0.066 0.000 1.055 218 Y CA -1.005 57.127 58.100 0.053 0.000 1.143 218 Y CB 0.940 39.451 38.460 0.084 0.000 1.193 218 Y HN -0.119 nan 8.280 nan 0.000 0.477 219 R N 1.309 121.923 120.500 0.189 0.000 2.637 219 R HA 0.027 4.367 4.340 0.001 0.000 0.269 219 R C 0.724 177.142 176.300 0.197 0.000 1.089 219 R CA -0.511 55.690 56.100 0.168 0.000 1.177 219 R CB 0.408 30.776 30.300 0.113 0.000 1.091 219 R HN 0.818 nan 8.270 nan 0.000 0.540 220 Y N 2.519 122.870 120.300 0.085 0.000 2.069 220 Y HA -0.355 4.195 4.550 0.000 0.000 0.278 220 Y C 1.990 177.923 175.900 0.054 0.000 1.175 220 Y CA 2.506 60.642 58.100 0.061 0.000 1.134 220 Y CB -0.280 38.204 38.460 0.039 0.000 0.965 220 Y HN 0.780 nan 8.280 nan 0.000 0.498 221 D N -0.658 119.735 120.400 -0.012 0.000 2.182 221 D HA -0.233 4.408 4.640 0.001 0.000 0.201 221 D C 1.499 177.733 176.300 -0.110 0.000 0.986 221 D CA 1.815 55.748 54.000 -0.112 0.000 0.847 221 D CB -0.520 40.294 40.800 0.024 0.000 0.942 221 D HN 0.628 nan 8.370 nan 0.000 0.467 222 E N 0.438 120.635 120.200 -0.004 0.000 2.107 222 E HA -0.019 4.331 4.350 0.001 0.000 0.191 222 E C 2.554 179.198 176.600 0.072 0.000 0.982 222 E CA 0.259 56.708 56.400 0.080 0.000 0.809 222 E CB 0.018 29.824 29.700 0.176 0.000 0.756 222 E HN 0.337 nan 8.360 nan 0.000 0.459 223 L N 1.251 122.456 121.223 -0.030 0.000 2.046 223 L HA -0.195 4.145 4.340 0.001 0.000 0.208 223 L C 2.679 179.403 176.870 -0.244 0.000 1.077 223 L CA 1.243 55.965 54.840 -0.196 0.000 0.747 223 L CB -0.422 41.516 42.059 -0.201 0.000 0.896 223 L HN 0.069 nan 8.230 nan 0.000 0.432 224 K N 0.620 120.804 120.400 -0.360 0.000 2.009 224 K HA -0.250 4.070 4.320 0.001 0.000 0.210 224 K C 2.235 178.729 176.600 -0.177 0.000 1.049 224 K CA 1.646 57.736 56.287 -0.329 0.000 0.929 224 K CB -0.200 32.015 32.500 -0.475 0.000 0.714 224 K HN 0.081 nan 8.250 nan 0.000 0.440 225 L N 1.340 122.480 121.223 -0.137 0.000 2.042 225 L HA -0.170 4.170 4.340 0.001 0.000 0.210 225 L C 2.302 179.131 176.870 -0.068 0.000 1.076 225 L CA 1.257 56.051 54.840 -0.076 0.000 0.749 225 L CB -0.504 41.530 42.059 -0.043 0.000 0.893 225 L HN 0.302 nan 8.230 nan 0.000 0.432 226 L N -0.626 120.555 121.223 -0.070 0.000 2.056 226 L HA -0.173 4.167 4.340 0.001 0.000 0.207 226 L C 2.651 179.455 176.870 -0.110 0.000 1.078 226 L CA 1.623 56.415 54.840 -0.080 0.000 0.749 226 L CB -0.674 41.337 42.059 -0.080 0.000 0.901 226 L HN 0.210 nan 8.230 nan 0.000 0.433 227 R N -0.370 120.054 120.500 -0.126 0.000 2.105 227 R HA -0.178 4.163 4.340 0.001 0.000 0.239 227 R C 2.091 178.344 176.300 -0.079 0.000 1.135 227 R CA 1.917 57.951 56.100 -0.110 0.000 0.967 227 R CB -0.180 30.052 30.300 -0.113 0.000 0.861 227 R HN 0.565 nan 8.270 nan 0.000 0.442 228 E N -0.487 119.670 120.200 -0.071 0.000 2.216 228 E HA -0.090 4.260 4.350 0.001 0.000 0.192 228 E C 1.858 178.436 176.600 -0.037 0.000 0.988 228 E CA 1.275 57.646 56.400 -0.047 0.000 0.834 228 E CB 0.170 29.845 29.700 -0.043 0.000 0.772 228 E HN 0.321 nan 8.360 nan 0.000 0.479 229 S N 0.220 115.891 115.700 -0.049 0.000 2.478 229 S HA 0.057 4.528 4.470 0.001 0.000 0.222 229 S C 1.007 175.569 174.600 -0.064 0.000 1.008 229 S CA -0.217 57.957 58.200 -0.044 0.000 0.928 229 S CB -0.163 63.005 63.200 -0.054 0.000 0.781 229 S HN 0.015 nan 8.310 nan 0.000 0.518 230 L N 2.185 123.355 121.223 -0.088 0.000 2.482 230 L HA 0.281 4.622 4.340 0.001 0.000 0.273 230 L C -2.196 174.662 176.870 -0.021 0.000 1.228 230 L CA -1.972 52.805 54.840 -0.104 0.000 0.827 230 L CB -0.292 41.702 42.059 -0.109 0.000 1.099 230 L HN 0.050 nan 8.230 nan 0.000 0.494 231 P HA -0.045 nan 4.420 nan 0.000 0.264 231 P C 0.215 177.535 177.300 0.034 0.000 1.183 231 P CA 0.272 63.424 63.100 0.088 0.000 0.763 231 P CB 0.427 32.193 31.700 0.111 0.000 0.807 232 T N -2.822 111.751 114.554 0.032 0.000 3.092 232 T HA 0.022 4.372 4.350 0.001 0.000 0.258 232 T C 0.747 175.454 174.700 0.011 0.000 1.031 232 T CA -0.076 62.033 62.100 0.015 0.000 0.925 232 T CB -0.326 68.549 68.868 0.013 0.000 1.036 232 T HN 0.361 nan 8.240 nan 0.000 0.544 233 D N 0.901 121.309 120.400 0.014 0.000 2.339 233 D HA 0.054 4.694 4.640 0.001 0.000 0.217 233 D C 0.632 176.933 176.300 0.002 0.000 1.050 233 D CA -0.219 53.786 54.000 0.007 0.000 0.856 233 D CB 0.215 41.019 40.800 0.007 0.000 0.922 233 D HN 0.349 nan 8.370 nan 0.000 0.518 234 R N 0.389 120.888 120.500 -0.002 0.000 2.744 234 R HA 0.490 4.831 4.340 0.001 0.000 0.279 234 R C -2.720 173.570 176.300 -0.017 0.000 0.977 234 R CA -1.868 54.222 56.100 -0.017 0.000 0.906 234 R CB 1.844 32.127 30.300 -0.029 0.000 1.197 234 R HN -0.061 nan 8.270 nan 0.000 0.463 235 P HA -0.033 nan 4.420 nan 0.000 0.269 235 P C 0.439 177.735 177.300 -0.007 0.000 1.215 235 P CA -0.353 62.762 63.100 0.026 0.000 0.780 235 P CB 0.588 32.350 31.700 0.105 0.000 0.898 236 L N 3.070 124.322 121.223 0.048 0.000 2.042 236 L HA -0.206 4.134 4.340 0.001 0.000 0.210 236 L C 2.443 179.323 176.870 0.017 0.000 1.076 236 L CA 2.181 57.029 54.840 0.014 0.000 0.749 236 L CB -1.652 40.413 42.059 0.010 0.000 0.893 236 L HN 0.614 nan 8.230 nan 0.000 0.432 237 H N -2.346 116.709 119.070 -0.026 0.000 2.457 237 H HA -0.114 4.443 4.556 0.000 0.000 0.294 237 H C 2.028 177.355 175.328 -0.002 0.000 1.064 237 H CA 1.327 57.364 56.048 -0.018 0.000 1.330 237 H CB -0.334 29.421 29.762 -0.011 0.000 1.395 237 H HN 0.606 nan 8.280 nan 0.000 0.541 238 E N 1.132 120.939 120.200 -0.655 0.000 2.072 238 E HA -0.109 4.241 4.350 0.001 0.000 0.190 238 E C 2.101 178.607 176.600 -0.157 0.000 0.982 238 E CA 0.758 56.906 56.400 -0.421 0.000 0.803 238 E CB 0.026 29.484 29.700 -0.403 0.000 0.755 238 E HN 0.565 nan 8.360 nan 0.000 0.453 239 L N 0.710 121.870 121.223 -0.105 0.000 2.043 239 L HA -0.239 4.101 4.340 0.001 0.000 0.212 239 L C 2.688 179.561 176.870 0.005 0.000 1.075 239 L CA 1.361 56.182 54.840 -0.032 0.000 0.752 239 L CB -0.510 41.525 42.059 -0.039 0.000 0.891 239 L HN 0.239 nan 8.230 nan 0.000 0.432 240 A N 0.027 122.833 122.820 -0.023 0.000 1.858 240 A HA -0.169 4.151 4.320 0.001 0.000 0.216 240 A C 2.220 179.831 177.584 0.044 0.000 1.190 240 A CA 1.553 53.590 52.037 -0.001 0.000 0.617 240 A CB -0.759 18.230 19.000 -0.018 0.000 0.827 240 A HN 0.342 nan 8.150 nan 0.000 0.443 241 L N -0.800 120.434 121.223 0.019 0.000 2.056 241 L HA -0.200 4.140 4.340 0.001 0.000 0.207 241 L C 2.862 179.759 176.870 0.046 0.000 1.078 241 L CA 1.158 56.019 54.840 0.035 0.000 0.749 241 L CB -0.505 41.569 42.059 0.024 0.000 0.901 241 L HN 0.364 nan 8.230 nan 0.000 0.433 242 Q N -0.945 118.875 119.800 0.033 0.000 2.167 242 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 242 Q C 2.034 178.084 176.000 0.084 0.000 0.970 242 Q CA 1.491 57.318 55.803 0.040 0.000 0.855 242 Q CB -0.419 28.330 28.738 0.017 0.000 0.911 242 Q HN 0.517 nan 8.270 nan 0.000 0.438 243 Y N 0.628 120.935 120.300 0.011 0.000 2.145 243 Y HA -0.277 4.274 4.550 0.000 0.000 0.286 243 Y C 2.438 178.442 175.900 0.173 0.000 1.145 243 Y CA 1.363 59.500 58.100 0.062 0.000 1.148 243 Y CB -0.472 37.993 38.460 0.009 0.000 0.981 243 Y HN 0.107 nan 8.280 nan 0.000 0.507 244 C N 0.259 119.612 119.300 0.089 0.000 2.413 244 C HA -0.198 4.263 4.460 0.001 0.000 0.276 244 C C 2.766 177.887 174.990 0.219 0.000 1.236 244 C CA 1.337 60.406 59.018 0.085 0.000 1.735 244 C CB -1.524 26.253 27.740 0.062 0.000 2.031 244 C HN 0.584 nan 8.230 nan 0.000 0.474 245 L N 0.998 122.283 121.223 0.103 0.000 2.376 245 L HA -0.049 4.292 4.340 0.001 0.000 0.219 245 L C 2.543 179.416 176.870 0.004 0.000 1.133 245 L CA 0.868 55.742 54.840 0.057 0.000 0.816 245 L CB -0.509 41.564 42.059 0.024 0.000 0.933 245 L HN 0.312 nan 8.230 nan 0.000 0.449 246 A N -1.262 121.519 122.820 -0.065 0.000 2.248 246 A HA -0.086 4.235 4.320 0.001 0.000 0.210 246 A C -0.009 177.306 177.584 -0.448 0.000 1.174 246 A CA 0.513 52.393 52.037 -0.260 0.000 0.750 246 A CB -0.883 17.911 19.000 -0.343 0.000 0.780 246 A HN 0.405 nan 8.150 nan 0.000 0.478 247 H N -0.796 118.229 119.070 -0.074 0.000 2.511 247 H HA 0.332 4.888 4.556 0.001 0.000 0.328 247 H C -0.009 175.235 175.328 -0.141 0.000 1.044 247 H CA -0.790 55.207 56.048 -0.085 0.000 1.212 247 H CB 1.266 30.995 29.762 -0.056 0.000 1.428 247 H HN 0.088 nan 8.280 nan 0.000 0.483 248 D N 2.164 122.532 120.400 -0.053 0.000 2.218 248 D HA -0.149 4.492 4.640 0.001 0.000 0.204 248 D C 2.024 178.247 176.300 -0.127 0.000 0.976 248 D CA 0.585 54.537 54.000 -0.080 0.000 0.853 248 D CB 0.202 40.964 40.800 -0.064 0.000 0.939 248 D HN 0.353 nan 8.370 nan 0.000 0.481 249 V N 0.356 120.142 119.914 -0.214 0.000 2.759 249 V HA -0.094 4.026 4.120 0.001 0.000 0.256 249 V C 0.671 176.583 176.094 -0.304 0.000 1.080 249 V CA 0.632 62.746 62.300 -0.309 0.000 1.101 249 V CB 0.102 31.594 31.823 -0.553 0.000 0.698 249 V HN -0.100 nan 8.190 nan 0.000 0.477 250 V N 1.143 120.898 119.914 -0.265 0.000 2.427 250 V HA 0.362 4.483 4.120 0.001 0.000 0.268 250 V C 1.236 177.261 176.094 -0.116 0.000 1.046 250 V CA 0.638 62.839 62.300 -0.165 0.000 0.970 250 V CB 0.564 32.357 31.823 -0.050 0.000 1.001 250 V HN 0.422 nan 8.190 nan 0.000 0.476 251 A N 4.281 127.023 122.820 -0.129 0.000 1.956 251 A HA 0.275 4.595 4.320 0.001 0.000 0.212 251 A C 1.106 178.606 177.584 -0.140 0.000 1.188 251 A CA 1.071 53.027 52.037 -0.134 0.000 0.675 251 A CB 0.326 19.230 19.000 -0.160 0.000 0.845 251 A HN 0.710 nan 8.150 nan 0.000 0.455 252 T N -1.422 113.040 114.554 -0.155 0.000 2.942 252 T HA 0.475 4.825 4.350 0.001 0.000 0.327 252 T C -1.947 172.713 174.700 -0.067 0.000 1.360 252 T CA -0.357 61.652 62.100 -0.151 0.000 1.055 252 T CB 1.522 70.179 68.868 -0.351 0.000 1.261 252 T HN 0.150 nan 8.240 nan 0.000 0.485 253 V N 3.891 123.806 119.914 0.003 0.000 2.328 253 V HA 0.668 4.788 4.120 0.001 0.000 0.278 253 V C 0.812 176.959 176.094 0.089 0.000 1.021 253 V CA -0.589 61.746 62.300 0.058 0.000 0.838 253 V CB 0.945 32.812 31.823 0.073 0.000 0.999 253 V HN 1.076 nan 8.190 nan 0.000 0.447 254 A N 4.708 127.590 122.820 0.103 0.000 3.118 254 A HA 0.685 5.005 4.320 0.001 0.000 0.256 254 A C 0.976 178.599 177.584 0.064 0.000 1.667 254 A CA 0.023 52.139 52.037 0.133 0.000 1.338 254 A CB -0.437 18.669 19.000 0.176 0.000 1.127 254 A HN 1.088 nan 8.150 nan 0.000 0.634 255 A N 0.592 123.462 122.820 0.083 0.000 2.498 255 A HA 0.524 4.844 4.320 0.001 0.000 0.239 255 A C 0.996 178.567 177.584 -0.021 0.000 1.068 255 A CA 0.430 52.501 52.037 0.056 0.000 0.766 255 A CB 0.033 19.095 19.000 0.103 0.000 1.003 255 A HN 1.083 nan 8.150 nan 0.000 0.497 256 G N -0.379 108.381 108.800 -0.067 0.000 2.580 256 G HA2 0.686 4.647 3.960 0.001 0.000 0.278 256 G HA3 0.686 4.647 3.960 0.001 0.000 0.278 256 G C -0.167 174.741 174.900 0.013 0.000 1.212 256 G CA 0.142 45.142 45.100 -0.167 0.000 0.939 256 G HN 1.927 nan 8.290 nan 0.000 0.513 257 A N -0.903 121.964 122.820 0.077 0.000 2.577 257 A HA 0.606 4.927 4.320 0.001 0.000 0.297 257 A C 0.266 177.951 177.584 0.168 0.000 1.060 257 A CA 0.258 52.408 52.037 0.187 0.000 0.697 257 A CB 1.093 20.290 19.000 0.329 0.000 1.281 257 A HN 1.580 nan 8.150 nan 0.000 0.402 258 S N -0.193 115.566 115.700 0.098 0.000 2.539 258 S HA 0.464 4.934 4.470 0.001 0.000 0.221 258 S C 0.475 175.114 174.600 0.064 0.000 0.987 258 S CA 0.639 58.886 58.200 0.078 0.000 0.929 258 S CB -0.487 62.738 63.200 0.041 0.000 0.832 258 S HN 2.121 nan 8.310 nan 0.000 0.492 259 S N -0.327 115.411 115.700 0.063 0.000 2.579 259 S HA 0.598 5.068 4.470 0.001 0.000 0.272 259 S C 0.471 175.084 174.600 0.021 0.000 1.141 259 S CA -0.938 57.280 58.200 0.030 0.000 0.843 259 S CB 0.331 63.538 63.200 0.013 0.000 1.122 259 S HN 0.072 nan 8.310 nan 0.000 0.468 260 I N 0.951 121.518 120.570 -0.004 0.000 2.264 260 I HA -0.169 4.001 4.170 0.001 0.000 0.248 260 I C 1.669 177.777 176.117 -0.014 0.000 1.111 260 I CA 1.420 62.707 61.300 -0.021 0.000 1.382 260 I CB -0.322 37.660 38.000 -0.030 0.000 1.060 260 I HN 0.680 nan 8.210 nan 0.000 0.418 261 D N 0.457 120.850 120.400 -0.012 0.000 2.144 261 D HA -0.184 4.456 4.640 0.001 0.000 0.199 261 D C 2.248 178.537 176.300 -0.019 0.000 0.984 261 D CA 1.131 55.120 54.000 -0.018 0.000 0.834 261 D CB -0.200 40.586 40.800 -0.024 0.000 0.955 261 D HN 0.439 nan 8.370 nan 0.000 0.465 262 Q N 0.111 119.907 119.800 -0.006 0.000 2.084 262 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 262 Q C 2.400 178.423 176.000 0.038 0.000 0.978 262 Q CA 0.830 56.635 55.803 0.002 0.000 0.844 262 Q CB 0.049 28.804 28.738 0.028 0.000 0.898 262 Q HN 0.146 nan 8.270 nan 0.000 0.426 263 V N 1.425 121.368 119.914 0.048 0.000 2.287 263 V HA -0.304 3.817 4.120 0.001 0.000 0.248 263 V C 2.060 178.174 176.094 0.033 0.000 1.053 263 V CA 1.948 64.276 62.300 0.048 0.000 1.027 263 V CB -0.489 31.315 31.823 -0.031 0.000 0.646 263 V HN 0.312 nan 8.190 nan 0.000 0.447 264 K N 0.219 120.626 120.400 0.011 0.000 2.063 264 K HA -0.145 4.175 4.320 0.001 0.000 0.208 264 K C 2.302 178.925 176.600 0.038 0.000 1.048 264 K CA 1.525 57.820 56.287 0.014 0.000 0.928 264 K CB -0.442 32.058 32.500 -0.001 0.000 0.713 264 K HN 0.487 nan 8.250 nan 0.000 0.442 265 A N 1.860 124.698 122.820 0.030 0.000 1.930 265 A HA -0.164 4.156 4.320 0.001 0.000 0.217 265 A C 1.743 179.446 177.584 0.198 0.000 1.175 265 A CA 1.556 53.631 52.037 0.064 0.000 0.627 265 A CB -0.368 18.556 19.000 -0.127 0.000 0.815 265 A HN 0.226 nan 8.150 nan 0.000 0.443 266 N N 0.033 118.822 118.700 0.149 0.000 2.270 266 N HA -0.070 4.671 4.740 0.001 0.000 0.181 266 N C 1.654 177.239 175.510 0.126 0.000 1.016 266 N CA 1.332 54.492 53.050 0.183 0.000 0.870 266 N CB -0.489 38.095 38.487 0.161 0.000 0.979 266 N HN 0.251 nan 8.380 nan 0.000 0.431 267 V N 1.952 121.924 119.914 0.096 0.000 2.295 267 V HA -0.214 3.906 4.120 0.001 0.000 0.246 267 V C 2.670 178.798 176.094 0.058 0.000 1.049 267 V CA 1.592 63.933 62.300 0.070 0.000 1.024 267 V CB -0.589 31.264 31.823 0.050 0.000 0.648 267 V HN 0.367 nan 8.190 nan 0.000 0.447 268 Q N 0.690 120.528 119.800 0.063 0.000 2.061 268 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 268 Q C 2.206 178.223 176.000 0.029 0.000 0.984 268 Q CA 2.634 58.463 55.803 0.044 0.000 0.846 268 Q CB -0.400 28.377 28.738 0.065 0.000 0.902 268 Q HN 0.578 nan 8.270 nan 0.000 0.421 269 A N 0.296 123.143 122.820 0.045 0.000 1.902 269 A HA -0.102 4.218 4.320 0.001 0.000 0.217 269 A C 2.364 179.930 177.584 -0.030 0.000 1.181 269 A CA 1.676 53.677 52.037 -0.060 0.000 0.623 269 A CB -0.701 18.198 19.000 -0.168 0.000 0.818 269 A HN 0.274 nan 8.150 nan 0.000 0.443 270 V N 0.180 120.102 119.914 0.014 0.000 2.548 270 V HA -0.185 3.936 4.120 0.001 0.000 0.249 270 V C 2.071 178.177 176.094 0.019 0.000 1.055 270 V CA 1.968 64.281 62.300 0.021 0.000 1.065 270 V CB -0.710 31.139 31.823 0.044 0.000 0.681 270 V HN 0.635 nan 8.190 nan 0.000 0.462 271 E N 0.223 120.435 120.200 0.021 0.000 2.481 271 E HA 0.180 4.530 4.350 0.001 0.000 0.195 271 E C 1.077 177.679 176.600 0.004 0.000 1.047 271 E CA 0.325 56.739 56.400 0.022 0.000 0.867 271 E CB 0.077 29.793 29.700 0.026 0.000 0.858 271 E HN 0.640 nan 8.360 nan 0.000 0.513 272 A N 1.598 124.412 122.820 -0.009 0.000 2.292 272 A HA 0.168 4.488 4.320 0.001 0.000 0.265 272 A C 0.737 178.316 177.584 -0.008 0.000 1.133 272 A CA -0.269 51.758 52.037 -0.016 0.000 0.807 272 A CB 0.028 19.009 19.000 -0.032 0.000 1.102 272 A HN 0.187 nan 8.150 nan 0.000 0.502 273 T N -0.630 113.918 114.554 -0.009 0.000 2.926 273 T HA 0.472 4.822 4.350 0.001 0.000 0.307 273 T C -2.492 172.203 174.700 -0.007 0.000 1.059 273 T CA -1.136 60.961 62.100 -0.005 0.000 1.122 273 T CB 0.166 69.031 68.868 -0.005 0.000 0.972 273 T HN 0.402 nan 8.240 nan 0.000 0.545 274 P HA 0.205 nan 4.420 nan 0.000 0.270 274 P C 0.019 177.314 177.300 -0.009 0.000 1.223 274 P CA -0.623 62.470 63.100 -0.012 0.000 0.785 274 P CB 0.335 32.023 31.700 -0.019 0.000 0.923 275 L N 0.879 122.099 121.223 -0.006 0.000 2.485 275 L HA 0.108 4.449 4.340 0.001 0.000 0.275 275 L C 1.375 178.242 176.870 -0.005 0.000 1.207 275 L CA -0.024 54.820 54.840 0.007 0.000 0.855 275 L CB -0.290 41.786 42.059 0.029 0.000 1.114 275 L HN 0.494 nan 8.230 nan 0.000 0.485 276 T N -0.490 114.067 114.554 0.005 0.000 2.788 276 T HA 0.289 4.639 4.350 0.001 0.000 0.287 276 T C 1.260 175.961 174.700 0.002 0.000 1.007 276 T CA -0.216 61.884 62.100 -0.001 0.000 1.005 276 T CB 1.385 70.254 68.868 0.002 0.000 1.012 276 T HN 0.649 nan 8.240 nan 0.000 0.530 277 A N 0.118 122.935 122.820 -0.005 0.000 1.948 277 A HA -0.159 4.162 4.320 0.001 0.000 0.220 277 A C 2.308 179.907 177.584 0.025 0.000 1.177 277 A CA 2.171 54.208 52.037 0.001 0.000 0.636 277 A CB -1.233 17.765 19.000 -0.003 0.000 0.815 277 A HN 1.060 nan 8.150 nan 0.000 0.449 278 E N -0.236 119.977 120.200 0.022 0.000 2.051 278 E HA -0.237 4.113 4.350 0.001 0.000 0.192 278 E C 1.935 178.573 176.600 0.064 0.000 0.991 278 E CA 1.486 57.904 56.400 0.029 0.000 0.799 278 E CB -0.179 29.524 29.700 0.004 0.000 0.748 278 E HN 0.749 nan 8.360 nan 0.000 0.449 279 E N 0.158 120.397 120.200 0.066 0.000 2.077 279 E HA -0.215 4.135 4.350 0.001 0.000 0.193 279 E C 2.273 178.964 176.600 0.151 0.000 0.989 279 E CA 0.898 57.362 56.400 0.106 0.000 0.800 279 E CB -0.128 29.617 29.700 0.077 0.000 0.746 279 E HN 0.160 nan 8.360 nan 0.000 0.452 280 R N 0.912 121.490 120.500 0.130 0.000 2.091 280 R HA -0.232 4.108 4.340 0.001 0.000 0.238 280 R C 2.220 178.646 176.300 0.210 0.000 1.136 280 R CA 1.727 57.941 56.100 0.191 0.000 0.959 280 R CB -0.006 30.339 30.300 0.075 0.000 0.856 280 R HN 0.075 nan 8.270 nan 0.000 0.437 281 Q N -0.930 118.959 119.800 0.148 0.000 2.084 281 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 281 Q C 1.959 178.061 176.000 0.170 0.000 0.978 281 Q CA 2.007 57.893 55.803 0.139 0.000 0.844 281 Q CB -0.263 28.532 28.738 0.097 0.000 0.898 281 Q HN 0.452 nan 8.270 nan 0.000 0.426 282 H N -0.160 118.939 119.070 0.050 0.000 2.353 282 H HA -0.051 4.506 4.556 0.001 0.000 0.300 282 H C 1.607 176.946 175.328 0.020 0.000 1.090 282 H CA 1.692 57.758 56.048 0.029 0.000 1.327 282 H CB -0.141 29.632 29.762 0.019 0.000 1.383 282 H HN 0.238 nan 8.280 nan 0.000 0.508 283 I N 0.102 120.669 120.570 -0.006 0.000 2.226 283 I HA -0.295 3.875 4.170 0.001 0.000 0.245 283 I C 2.423 178.477 176.117 -0.105 0.000 1.100 283 I CA 1.376 62.591 61.300 -0.141 0.000 1.374 283 I CB -0.339 37.577 38.000 -0.140 0.000 1.057 283 I HN 0.355 nan 8.210 nan 0.000 0.413 284 Q N 0.573 120.405 119.800 0.054 0.000 2.135 284 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 284 Q C 2.247 178.266 176.000 0.031 0.000 0.981 284 Q CA 1.640 57.498 55.803 0.092 0.000 0.856 284 Q CB -0.184 28.659 28.738 0.174 0.000 0.902 284 Q HN 0.413 nan 8.270 nan 0.000 0.425 285 K N 0.701 121.114 120.400 0.022 0.000 2.103 285 K HA -0.106 4.214 4.320 0.001 0.000 0.204 285 K C 1.864 178.444 176.600 -0.033 0.000 1.052 285 K CA 0.774 57.067 56.287 0.011 0.000 0.945 285 K CB 0.097 32.628 32.500 0.051 0.000 0.722 285 K HN 0.164 nan 8.250 nan 0.000 0.443 286 L N 0.750 121.913 121.223 -0.100 0.000 2.131 286 L HA 0.075 4.415 4.340 0.001 0.000 0.206 286 L C 1.142 177.978 176.870 -0.056 0.000 1.087 286 L CA 0.160 54.933 54.840 -0.112 0.000 0.767 286 L CB -0.199 41.727 42.059 -0.221 0.000 0.917 286 L HN 0.100 nan 8.230 nan 0.000 0.441 287 A N 0.318 123.103 122.820 -0.058 0.000 2.302 287 A HA 0.317 4.637 4.320 0.001 0.000 0.285 287 A C 0.036 177.639 177.584 0.032 0.000 1.105 287 A CA -0.484 51.565 52.037 0.020 0.000 0.816 287 A CB 0.293 19.260 19.000 -0.054 0.000 1.067 287 A HN 0.101 nan 8.150 nan 0.000 0.489 288 K N 0.066 120.502 120.400 0.059 0.000 2.397 288 K HA 0.317 4.638 4.320 0.001 0.000 0.265 288 K C 0.073 176.663 176.600 -0.016 0.000 0.982 288 K CA 0.707 56.949 56.287 -0.075 0.000 0.931 288 K CB 0.498 32.806 32.500 -0.319 0.000 0.943 288 K HN 0.702 nan 8.250 nan 0.000 0.501 289 A N 1.710 124.503 122.820 -0.045 0.000 2.978 289 A HA 0.471 4.792 4.320 0.001 0.000 0.341 289 A C -0.214 177.332 177.584 -0.063 0.000 1.105 289 A CA -0.600 51.420 52.037 -0.028 0.000 0.819 289 A CB 0.329 19.318 19.000 -0.019 0.000 1.080 289 A HN 0.689 nan 8.150 nan 0.000 0.476 290 A N 0.795 123.573 122.820 -0.071 0.000 2.346 290 A HA 0.681 5.001 4.320 0.001 0.000 0.252 290 A C 0.548 178.053 177.584 -0.131 0.000 1.089 290 A CA 0.304 52.283 52.037 -0.096 0.000 0.797 290 A CB 0.305 19.249 19.000 -0.092 0.000 1.047 290 A HN 1.838 nan 8.150 nan 0.000 0.494 291 V N -2.056 117.789 119.914 -0.115 0.000 2.960 291 V HA 0.656 4.776 4.120 0.001 0.000 0.315 291 V C -0.854 175.190 176.094 -0.082 0.000 1.087 291 V CA -1.191 61.041 62.300 -0.113 0.000 0.982 291 V CB 1.080 32.890 31.823 -0.022 0.000 1.039 291 V HN 0.657 nan 8.190 nan 0.000 0.437 292 Y N 1.822 122.219 120.300 0.162 0.000 2.544 292 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 292 Y C 1.551 177.505 175.900 0.090 0.000 1.136 292 Y CA 0.101 58.273 58.100 0.119 0.000 1.417 292 Y CB 0.421 38.957 38.460 0.126 0.000 1.229 292 Y HN 0.718 nan 8.280 nan 0.000 0.532 293 E N 1.457 121.765 120.200 0.181 0.000 2.276 293 E HA -0.019 4.331 4.350 0.001 0.000 0.193 293 E C 0.106 176.725 176.600 0.032 0.000 0.983 293 E CA 0.359 56.811 56.400 0.087 0.000 0.861 293 E CB 0.358 30.080 29.700 0.036 0.000 0.817 293 E HN 0.695 nan 8.360 nan 0.000 0.485 294 Q N 0.072 119.866 119.800 -0.010 0.000 2.257 294 Q HA 0.177 4.517 4.340 0.001 0.000 0.262 294 Q C -0.635 175.241 176.000 -0.207 0.000 0.997 294 Q CA -0.571 55.090 55.803 -0.236 0.000 0.873 294 Q CB 1.057 29.550 28.738 -0.409 0.000 1.312 294 Q HN 0.240 nan 8.270 nan 0.000 0.450 295 H N 0.430 119.477 119.070 -0.038 0.000 2.862 295 H HA -0.171 4.386 4.556 0.001 0.000 0.290 295 H C 0.546 175.808 175.328 -0.109 0.000 1.211 295 H CA 0.933 56.927 56.048 -0.090 0.000 1.140 295 H CB -0.980 28.689 29.762 -0.155 0.000 1.341 295 H HN 0.643 nan 8.280 nan 0.000 0.392 296 R N 0.268 120.784 120.500 0.026 0.000 2.127 296 R HA -0.014 4.327 4.340 0.001 0.000 0.217 296 R C 0.666 176.986 176.300 0.033 0.000 1.074 296 R CA 1.590 57.717 56.100 0.044 0.000 0.991 296 R CB 0.459 30.852 30.300 0.156 0.000 0.895 296 R HN 0.498 nan 8.270 nan 0.000 0.450 297 E N 0.000 120.224 120.200 0.040 0.000 2.725 297 E HA 0.000 4.350 4.350 0.001 0.000 0.291 297 E CA 0.000 56.427 56.400 0.045 0.000 0.976 297 E CB 0.000 29.741 29.700 0.068 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440