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 2vvv_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 17 V N 5.358 125.293 119.914 0.034 0.000 2.432 17 V HA 0.779 4.901 4.120 0.003 0.000 0.275 17 V C 1.082 177.199 176.094 0.039 0.000 1.043 17 V CA 0.933 63.263 62.300 0.048 0.000 0.925 17 V CB 0.640 32.496 31.823 0.055 0.000 0.985 17 V HN 1.170 nan 8.190 nan 0.000 0.466 18 G N 4.075 112.897 108.800 0.037 0.000 2.539 18 G HA2 0.265 4.227 3.960 0.003 0.000 0.256 18 G HA3 0.265 4.227 3.960 0.003 0.000 0.256 18 G C 0.680 175.590 174.900 0.016 0.000 1.233 18 G CA -0.192 44.924 45.100 0.026 0.000 0.936 18 G HN 2.337 nan 8.290 nan 0.000 0.571 19 G N -1.622 107.186 108.800 0.012 0.000 2.552 19 G HA2 0.238 4.200 3.960 0.003 0.000 0.265 19 G HA3 0.238 4.200 3.960 0.003 0.000 0.265 19 G C -0.109 174.787 174.900 -0.005 0.000 1.234 19 G CA 1.655 46.757 45.100 0.003 0.000 0.944 19 G HN 1.898 nan 8.290 nan 0.000 0.568 20 Q N -0.745 119.044 119.800 -0.018 0.000 2.534 20 Q HA 0.533 4.875 4.340 0.003 0.000 0.290 20 Q C -0.925 175.047 176.000 -0.046 0.000 0.991 20 Q CA -0.888 54.900 55.803 -0.025 0.000 0.783 20 Q CB 1.900 30.626 28.738 -0.021 0.000 1.470 20 Q HN 0.668 nan 8.270 nan 0.000 0.406 21 E N 0.420 120.591 120.200 -0.048 0.000 2.384 21 E HA 0.049 4.401 4.350 0.003 0.000 0.266 21 E C -0.718 175.832 176.600 -0.084 0.000 1.012 21 E CA -0.109 56.248 56.400 -0.071 0.000 0.901 21 E CB 0.803 30.471 29.700 -0.054 0.000 0.967 21 E HN 0.353 nan 8.360 nan 0.000 0.435 22 c N 4.622 123.149 118.600 -0.122 0.000 2.629 22 c HA 0.072 4.644 4.570 0.003 0.000 0.410 22 c C 0.466 174.486 174.090 -0.116 0.000 1.339 22 c CA -0.292 55.958 56.329 -0.131 0.000 1.810 22 c CB -0.792 41.608 42.510 -0.183 0.000 2.549 22 c HN 0.628 nan 8.230 nan 0.000 0.589 23 K N 3.123 123.462 120.400 -0.101 0.000 2.180 23 K HA 0.107 4.429 4.320 0.003 0.000 0.251 23 K C 0.151 176.688 176.600 -0.104 0.000 1.014 23 K CA -0.209 56.028 56.287 -0.084 0.000 0.913 23 K CB 0.305 32.766 32.500 -0.064 0.000 1.008 23 K HN 0.669 nan 8.250 nan 0.000 0.490 24 D N 0.312 120.664 120.400 -0.081 0.000 2.531 24 D HA 0.009 4.651 4.640 0.003 0.000 0.239 24 D C 0.992 177.226 176.300 -0.111 0.000 1.144 24 D CA 1.874 55.823 54.000 -0.085 0.000 0.869 24 D CB 0.269 41.035 40.800 -0.057 0.000 1.160 24 D HN 0.673 nan 8.370 nan 0.000 0.484 25 G N 3.457 112.170 108.800 -0.146 0.000 2.184 25 G HA2 -0.342 3.620 3.960 0.003 0.000 0.264 25 G HA3 -0.342 3.620 3.960 0.003 0.000 0.264 25 G C 0.886 175.620 174.900 -0.277 0.000 0.975 25 G CA 0.540 45.529 45.100 -0.184 0.000 0.642 25 G HN 0.605 nan 8.290 nan 0.000 0.536 26 E N -1.282 118.745 120.200 -0.288 0.000 2.472 26 E HA 0.234 4.585 4.350 0.003 0.000 0.196 26 E C 0.615 176.886 176.600 -0.549 0.000 1.033 26 E CA 0.471 56.667 56.400 -0.341 0.000 0.886 26 E CB 0.347 29.926 29.700 -0.201 0.000 0.944 26 E HN 0.423 nan 8.360 nan 0.000 0.492 27 c N 1.631 119.860 118.600 -0.618 0.000 2.955 27 c HA 0.216 4.788 4.570 0.003 0.000 0.229 27 c C -1.592 171.909 174.090 -0.983 0.000 1.842 27 c CA -0.926 54.911 56.329 -0.819 0.000 1.539 27 c CB 0.159 42.415 42.510 -0.423 0.000 2.869 27 c HN 0.288 nan 8.230 nan 0.000 0.503 28 P HA -0.049 nan 4.420 nan 0.000 0.233 28 P C 0.808 177.820 177.300 -0.480 0.000 1.167 28 P CA 1.015 63.703 63.100 -0.688 0.000 0.770 28 P CB -0.051 31.316 31.700 -0.554 0.000 0.837 29 W N -0.459 120.787 121.300 -0.089 0.000 3.256 29 W HA 0.365 5.026 4.660 0.003 0.000 0.269 29 W C 0.645 177.157 176.519 -0.013 0.000 1.310 29 W CA -0.624 56.685 57.345 -0.060 0.000 1.673 29 W CB -1.522 27.901 29.460 -0.062 0.000 1.115 29 W HN -0.114 nan 8.180 nan 0.000 0.686 30 Q N 2.501 122.297 119.800 -0.008 0.000 2.313 30 Q HA 0.450 4.792 4.340 0.003 0.000 0.266 30 Q C -0.305 175.759 176.000 0.106 0.000 0.989 30 Q CA 0.287 56.141 55.803 0.085 0.000 0.890 30 Q CB 0.929 29.673 28.738 0.009 0.000 1.200 30 Q HN 0.249 nan 8.270 nan 0.000 0.396 31 A N 3.829 126.724 122.820 0.125 0.000 2.354 31 A HA 0.793 5.115 4.320 0.003 0.000 0.321 31 A C -1.762 175.869 177.584 0.079 0.000 1.125 31 A CA -0.747 51.349 52.037 0.098 0.000 0.799 31 A CB 1.334 20.384 19.000 0.083 0.000 1.293 31 A HN 0.681 nan 8.150 nan 0.000 0.452 32 L N 1.167 122.404 121.223 0.023 0.000 2.409 32 L HA 0.566 4.907 4.340 0.003 0.000 0.272 32 L C -1.200 175.595 176.870 -0.124 0.000 0.980 32 L CA -0.250 54.549 54.840 -0.068 0.000 0.826 32 L CB 1.470 43.432 42.059 -0.163 0.000 1.268 32 L HN 0.631 nan 8.230 nan 0.000 0.407 33 L N 6.230 127.280 121.223 -0.288 0.000 2.305 33 L HA 0.492 4.834 4.340 0.003 0.000 0.281 33 L C -0.143 176.556 176.870 -0.285 0.000 1.085 33 L CA -0.486 54.141 54.840 -0.354 0.000 0.813 33 L CB 0.881 42.405 42.059 -0.891 0.000 1.157 33 L HN 0.599 nan 8.230 nan 0.000 0.436 34 I N 0.294 120.933 120.570 0.115 0.000 2.389 34 I HA 0.455 4.627 4.170 0.003 0.000 0.288 34 I C -0.317 176.049 176.117 0.415 0.000 0.999 34 I CA -0.860 60.572 61.300 0.220 0.000 1.129 34 I CB 1.541 39.598 38.000 0.096 0.000 1.288 34 I HN 0.563 nan 8.210 nan 0.000 0.444 35 N N 4.193 123.145 118.700 0.420 0.000 2.443 35 N HA 0.163 4.904 4.740 0.003 0.000 0.294 35 N C 0.351 175.926 175.510 0.109 0.000 1.289 35 N CA -0.310 52.868 53.050 0.212 0.000 0.966 35 N CB 0.275 38.709 38.487 -0.087 0.000 1.122 35 N HN 0.667 nan 8.380 nan 0.000 0.569 36 E N -1.172 119.048 120.200 0.034 0.000 2.358 36 E HA -0.039 4.313 4.350 0.003 0.000 0.195 36 E C 0.249 176.859 176.600 0.017 0.000 1.010 36 E CA 0.545 56.958 56.400 0.022 0.000 0.856 36 E CB 0.081 29.781 29.700 -0.000 0.000 0.795 36 E HN 0.493 nan 8.360 nan 0.000 0.504 37 E N 0.561 120.771 120.200 0.017 0.000 2.476 37 E HA -0.029 4.322 4.350 0.003 0.000 0.191 37 E C 0.273 176.890 176.600 0.028 0.000 1.064 37 E CA -0.030 56.381 56.400 0.018 0.000 0.866 37 E CB 0.155 29.863 29.700 0.013 0.000 0.952 37 E HN 0.135 nan 8.360 nan 0.000 0.492 38 N N 1.205 119.931 118.700 0.043 0.000 2.909 38 N HA -0.193 4.549 4.740 0.003 0.000 0.242 38 N C -0.817 174.720 175.510 0.045 0.000 0.975 38 N CA 0.964 54.040 53.050 0.043 0.000 0.921 38 N CB -0.824 37.675 38.487 0.021 0.000 1.112 38 N HN 0.298 nan 8.380 nan 0.000 0.581 39 E N -0.296 119.943 120.200 0.066 0.000 2.277 39 E HA 0.509 4.860 4.350 0.003 0.000 0.274 39 E C 0.780 177.450 176.600 0.116 0.000 1.022 39 E CA -0.284 56.154 56.400 0.063 0.000 0.853 39 E CB 0.648 30.387 29.700 0.064 0.000 1.086 39 E HN 0.337 nan 8.360 nan 0.000 0.397 40 G N 1.222 110.038 108.800 0.028 0.000 2.406 40 G HA2 0.240 4.202 3.960 0.003 0.000 0.251 40 G HA3 0.240 4.202 3.960 0.003 0.000 0.251 40 G C -0.076 174.879 174.900 0.091 0.000 1.271 40 G CA -0.229 44.859 45.100 -0.019 0.000 0.859 40 G HN 0.624 nan 8.290 nan 0.000 0.540 41 F N -0.900 119.026 119.950 -0.039 0.000 2.880 41 F HA 0.571 5.099 4.527 0.001 0.000 0.346 41 F C 0.220 176.000 175.800 -0.033 0.000 1.054 41 F CA -1.217 56.766 58.000 -0.027 0.000 1.151 41 F CB 0.212 39.191 39.000 -0.034 0.000 1.066 41 F HN 0.494 nan 8.300 nan 0.000 0.566 42 c N 0.561 118.761 118.600 -0.666 0.000 3.311 42 c HA 0.774 5.346 4.570 0.003 0.000 0.325 42 c C 0.623 174.508 174.090 -0.342 0.000 1.352 42 c CA -0.576 55.477 56.329 -0.461 0.000 1.308 42 c CB 1.178 43.313 42.510 -0.625 0.000 1.619 42 c HN 0.672 nan 8.230 nan 0.000 0.469 43 G N -0.071 108.632 108.800 -0.161 0.000 2.552 43 G HA2 0.797 4.759 3.960 0.003 0.000 0.318 43 G HA3 0.797 4.759 3.960 0.003 0.000 0.318 43 G C -0.303 174.555 174.900 -0.071 0.000 1.240 43 G CA 0.190 45.255 45.100 -0.059 0.000 1.002 43 G HN 1.318 nan 8.290 nan 0.000 0.493 44 G N -2.033 106.774 108.800 0.011 0.000 2.682 44 G HA2 0.576 4.537 3.960 0.003 0.000 0.290 44 G HA3 0.576 4.537 3.960 0.003 0.000 0.290 44 G C -1.311 173.657 174.900 0.113 0.000 1.425 44 G CA -0.385 44.743 45.100 0.046 0.000 0.807 44 G HN 0.658 nan 8.290 nan 0.000 0.482 45 T N 0.871 115.507 114.554 0.137 0.000 2.824 45 T HA 0.458 4.810 4.350 0.003 0.000 0.282 45 T C 0.162 174.968 174.700 0.176 0.000 0.993 45 T CA -0.191 62.017 62.100 0.180 0.000 0.967 45 T CB 1.321 70.288 68.868 0.166 0.000 0.960 45 T HN 0.395 nan 8.240 nan 0.000 0.441 46 I N 3.924 124.612 120.570 0.197 0.000 2.517 46 I HA 0.094 4.265 4.170 0.003 0.000 0.285 46 I C 1.039 177.254 176.117 0.164 0.000 1.106 46 I CA 0.083 61.488 61.300 0.175 0.000 1.402 46 I CB 0.565 38.659 38.000 0.157 0.000 1.399 46 I HN 0.593 nan 8.210 nan 0.000 0.535 47 L N 5.077 126.414 121.223 0.189 0.000 2.425 47 L HA 0.164 4.506 4.340 0.003 0.000 0.215 47 L C 0.839 177.835 176.870 0.209 0.000 1.065 47 L CA 0.276 55.221 54.840 0.176 0.000 0.842 47 L CB -0.055 42.121 42.059 0.195 0.000 1.033 47 L HN 0.808 nan 8.230 nan 0.000 0.474 48 S N -1.887 113.994 115.700 0.302 0.000 2.724 48 S HA 0.089 4.561 4.470 0.003 0.000 0.278 48 S C 0.372 175.212 174.600 0.401 0.000 1.190 48 S CA -0.293 58.149 58.200 0.403 0.000 0.860 48 S CB 1.075 64.498 63.200 0.370 0.000 1.206 48 S HN 0.245 nan 8.310 nan 0.000 0.507 49 E N 0.092 120.421 120.200 0.216 0.000 2.204 49 E HA -0.049 4.302 4.350 0.003 0.000 0.195 49 E C 0.660 177.039 176.600 -0.368 0.000 0.990 49 E CA 1.260 57.503 56.400 -0.261 0.000 0.821 49 E CB -0.459 28.890 29.700 -0.585 0.000 0.750 49 E HN 0.534 nan 8.360 nan 0.000 0.477 50 F N -0.684 119.233 119.950 -0.056 0.000 2.720 50 F HA 0.298 4.827 4.527 0.003 0.000 0.301 50 F C -0.068 175.454 175.800 -0.464 0.000 1.103 50 F CA -0.216 57.612 58.000 -0.285 0.000 1.291 50 F CB 0.613 39.364 39.000 -0.415 0.000 1.086 50 F HN -0.138 nan 8.300 nan 0.000 0.592 51 Y N 0.588 121.007 120.300 0.199 0.000 2.409 51 Y HA 0.555 5.106 4.550 0.002 0.000 0.343 51 Y C -0.197 175.780 175.900 0.129 0.000 0.973 51 Y CA -1.317 56.874 58.100 0.153 0.000 1.064 51 Y CB 1.533 40.075 38.460 0.136 0.000 1.207 51 Y HN -0.355 nan 8.280 nan 0.000 0.452 52 I N 4.424 125.155 120.570 0.269 0.000 2.465 52 I HA 0.268 4.440 4.170 0.003 0.000 0.291 52 I C -0.820 175.425 176.117 0.212 0.000 1.014 52 I CA -0.926 60.495 61.300 0.201 0.000 1.093 52 I CB 1.688 39.778 38.000 0.149 0.000 1.267 52 I HN 0.442 nan 8.210 nan 0.000 0.431 53 L N 5.663 126.997 121.223 0.186 0.000 2.312 53 L HA 0.664 5.006 4.340 0.003 0.000 0.281 53 L C 0.086 177.026 176.870 0.118 0.000 1.070 53 L CA 0.818 55.763 54.840 0.175 0.000 0.805 53 L CB 1.435 43.602 42.059 0.179 0.000 1.174 53 L HN 0.805 nan 8.230 nan 0.000 0.434 54 T N 2.933 117.538 114.554 0.085 0.000 2.645 54 T HA 0.799 5.151 4.350 0.003 0.000 0.300 54 T C -1.463 173.204 174.700 -0.055 0.000 1.210 54 T CA -0.088 62.011 62.100 -0.002 0.000 1.034 54 T CB 1.177 70.008 68.868 -0.061 0.000 1.537 54 T HN 0.837 nan 8.240 nan 0.000 0.492 55 A N 0.657 123.383 122.820 -0.157 0.000 2.301 55 A HA 0.736 5.057 4.320 0.003 0.000 0.312 55 A C 1.446 178.812 177.584 -0.363 0.000 1.182 55 A CA 0.227 52.122 52.037 -0.236 0.000 0.826 55 A CB 0.452 19.290 19.000 -0.270 0.000 1.134 55 A HN 1.182 nan 8.150 nan 0.000 0.501 56 A N 1.588 124.143 122.820 -0.441 0.000 1.917 56 A HA -0.225 4.097 4.320 0.003 0.000 0.219 56 A C 1.877 179.097 177.584 -0.607 0.000 1.182 56 A CA 2.054 53.742 52.037 -0.582 0.000 0.633 56 A CB -1.144 17.316 19.000 -0.900 0.000 0.819 56 A HN 1.141 nan 8.150 nan 0.000 0.448 57 H N -1.448 117.164 119.070 -0.762 0.000 2.456 57 H HA -0.130 4.427 4.556 0.001 0.000 0.296 57 H C 1.910 177.291 175.328 0.089 0.000 1.079 57 H CA 1.561 57.456 56.048 -0.255 0.000 1.322 57 H CB -0.918 28.685 29.762 -0.266 0.000 1.388 57 H HN 0.425 nan 8.280 nan 0.000 0.538 58 c N 1.223 119.510 118.600 -0.521 0.000 2.419 58 c HA -0.014 4.558 4.570 0.003 0.000 0.283 58 c C 2.987 177.056 174.090 -0.035 0.000 1.373 58 c CA 0.377 56.572 56.329 -0.224 0.000 1.781 58 c CB -1.094 41.211 42.510 -0.342 0.000 1.886 58 c HN 0.520 nan 8.230 nan 0.000 0.520 59 L N -1.371 119.784 121.223 -0.113 0.000 2.376 59 L HA -0.060 4.282 4.340 0.003 0.000 0.219 59 L C 0.745 177.485 176.870 -0.218 0.000 1.133 59 L CA 1.003 55.746 54.840 -0.162 0.000 0.816 59 L CB -0.460 41.431 42.059 -0.280 0.000 0.933 59 L HN 0.380 nan 8.230 nan 0.000 0.449 60 Y N 0.884 121.215 120.300 0.052 0.000 2.960 60 Y HA 0.417 4.966 4.550 -0.003 0.000 0.393 60 Y C 1.219 177.138 175.900 0.031 0.000 1.118 60 Y CA -1.008 57.135 58.100 0.071 0.000 1.850 60 Y CB -0.947 37.584 38.460 0.118 0.000 1.827 60 Y HN 0.005 nan 8.280 nan 0.000 0.463 61 A N 0.744 123.354 122.820 -0.349 0.000 2.616 61 A HA -0.112 4.210 4.320 0.003 0.000 0.234 61 A C 1.391 178.958 177.584 -0.029 0.000 1.024 61 A CA 0.256 52.100 52.037 -0.321 0.000 0.758 61 A CB 0.377 18.968 19.000 -0.682 0.000 0.939 61 A HN 0.744 nan 8.150 nan 0.000 0.510 62 K N 1.079 121.472 120.400 -0.012 0.000 2.116 62 K HA -0.026 4.295 4.320 0.003 0.000 0.203 62 K C 0.477 177.102 176.600 0.042 0.000 1.052 62 K CA 1.007 57.307 56.287 0.021 0.000 0.952 62 K CB 0.048 32.547 32.500 -0.000 0.000 0.729 62 K HN 0.700 nan 8.250 nan 0.000 0.446 63 R N 0.281 120.811 120.500 0.050 0.000 2.686 63 R HA 0.390 4.732 4.340 0.003 0.000 0.283 63 R C -1.104 175.289 176.300 0.155 0.000 0.978 63 R CA -0.684 55.424 56.100 0.012 0.000 0.897 63 R CB 1.656 31.940 30.300 -0.026 0.000 1.192 63 R HN -0.044 nan 8.270 nan 0.000 0.457 64 F N -1.198 118.787 119.950 0.058 0.000 2.713 64 F HA 0.615 5.142 4.527 0.000 0.000 0.311 64 F C -1.344 174.518 175.800 0.103 0.000 1.141 64 F CA -1.215 56.867 58.000 0.136 0.000 0.939 64 F CB 1.381 40.574 39.000 0.322 0.000 1.325 64 F HN 0.219 nan 8.300 nan 0.000 0.453 65 K N 0.697 121.298 120.400 0.335 0.000 2.349 65 K HA 0.856 5.178 4.320 0.003 0.000 0.243 65 K C -1.792 174.976 176.600 0.280 0.000 1.058 65 K CA -1.376 55.031 56.287 0.201 0.000 0.871 65 K CB 2.719 35.281 32.500 0.104 0.000 1.337 65 K HN 0.480 nan 8.250 nan 0.000 0.469 66 V N 1.502 121.533 119.914 0.195 0.000 2.444 66 V HA 0.390 4.512 4.120 0.003 0.000 0.294 66 V C -0.571 175.601 176.094 0.131 0.000 1.022 66 V CA -0.801 61.594 62.300 0.158 0.000 0.850 66 V CB 1.447 33.365 31.823 0.159 0.000 0.992 66 V HN 0.581 nan 8.190 nan 0.000 0.426 67 R N 3.602 124.147 120.500 0.075 0.000 2.407 67 R HA 0.813 5.155 4.340 0.003 0.000 0.303 67 R C -0.881 175.462 176.300 0.071 0.000 0.981 67 R CA -0.356 55.783 56.100 0.065 0.000 0.905 67 R CB 1.866 32.163 30.300 -0.004 0.000 1.099 67 R HN 0.678 nan 8.270 nan 0.000 0.459 68 V N 0.536 120.510 119.914 0.099 0.000 3.074 68 V HA 0.793 4.915 4.120 0.003 0.000 0.314 68 V C 0.530 176.667 176.094 0.073 0.000 1.117 68 V CA 0.029 62.381 62.300 0.086 0.000 1.014 68 V CB 1.571 33.446 31.823 0.088 0.000 1.057 68 V HN 0.959 nan 8.190 nan 0.000 0.438 69 G N 1.043 109.875 108.800 0.055 0.000 2.147 69 G HA2 -0.198 3.763 3.960 0.003 0.000 0.244 69 G HA3 -0.198 3.763 3.960 0.003 0.000 0.244 69 G C -0.253 174.672 174.900 0.041 0.000 1.005 69 G CA 0.548 45.668 45.100 0.035 0.000 0.713 69 G HN 1.225 nan 8.290 nan 0.000 0.515 70 D N -1.109 119.336 120.400 0.075 0.000 2.185 70 D HA 0.686 5.328 4.640 0.003 0.000 0.247 70 D C 1.315 177.749 176.300 0.224 0.000 1.027 70 D CA -0.881 53.181 54.000 0.103 0.000 0.861 70 D CB 0.842 41.667 40.800 0.041 0.000 1.202 70 D HN 0.167 nan 8.370 nan 0.000 0.453 71 R N 1.525 122.140 120.500 0.191 0.000 2.513 71 R HA 0.206 4.547 4.340 0.003 0.000 0.245 71 R C -0.109 176.341 176.300 0.250 0.000 0.908 71 R CA -0.279 55.930 56.100 0.181 0.000 1.023 71 R CB 0.595 30.918 30.300 0.037 0.000 1.338 71 R HN 0.210 nan 8.270 nan 0.000 0.575 72 N N 0.448 119.271 118.700 0.205 0.000 2.571 72 N HA 0.004 4.746 4.740 0.003 0.000 0.286 72 N C 0.151 175.711 175.510 0.083 0.000 1.138 72 N CA -0.052 53.092 53.050 0.156 0.000 0.859 72 N CB 1.814 40.348 38.487 0.079 0.000 1.414 72 N HN -0.001 nan 8.380 nan 0.000 0.529 73 T N -0.419 114.168 114.554 0.054 0.000 3.118 73 T HA 0.083 4.435 4.350 0.003 0.000 0.260 73 T C 0.632 175.320 174.700 -0.019 0.000 1.139 73 T CA 0.914 62.982 62.100 -0.054 0.000 1.085 73 T CB 0.013 68.791 68.868 -0.151 0.000 0.934 73 T HN 0.528 nan 8.240 nan 0.000 0.518 74 E N 0.381 120.587 120.200 0.012 0.000 2.481 74 E HA 0.160 4.512 4.350 0.003 0.000 0.198 74 E C 0.487 177.093 176.600 0.009 0.000 1.027 74 E CA -0.172 56.233 56.400 0.009 0.000 0.900 74 E CB 0.394 30.105 29.700 0.018 0.000 0.993 74 E HN 0.421 nan 8.360 nan 0.000 0.482 75 Q N 1.742 121.549 119.800 0.011 0.000 2.274 75 Q HA 0.091 4.433 4.340 0.003 0.000 0.268 75 Q C -1.280 174.724 176.000 0.007 0.000 1.015 75 Q CA -0.432 55.377 55.803 0.010 0.000 0.775 75 Q CB 1.474 30.222 28.738 0.016 0.000 1.256 75 Q HN -0.031 nan 8.270 nan 0.000 0.442 76 E N 3.497 123.698 120.200 0.002 0.000 2.003 76 E HA -0.005 4.347 4.350 0.003 0.000 0.279 76 E C 0.347 176.948 176.600 0.002 0.000 1.132 76 E CA 0.018 56.417 56.400 -0.000 0.000 0.888 76 E CB 1.230 30.928 29.700 -0.004 0.000 1.056 76 E HN 0.656 nan 8.360 nan 0.000 0.399 77 E N 2.653 122.856 120.200 0.004 0.000 2.152 77 E HA -0.090 4.262 4.350 0.003 0.000 0.192 77 E C 1.192 177.793 176.600 0.001 0.000 0.983 77 E CA 1.468 57.870 56.400 0.004 0.000 0.818 77 E CB 0.060 29.764 29.700 0.006 0.000 0.758 77 E HN 0.721 nan 8.360 nan 0.000 0.467 78 G N -1.610 107.191 108.800 0.000 0.000 2.284 78 G HA2 -0.179 3.782 3.960 0.003 0.000 0.201 78 G HA3 -0.179 3.782 3.960 0.003 0.000 0.201 78 G C 0.994 175.894 174.900 0.000 0.000 0.998 78 G CA 0.191 45.290 45.100 -0.002 0.000 0.651 78 G HN 0.554 nan 8.290 nan 0.000 0.489 79 G N 0.164 108.966 108.800 0.004 0.000 3.088 79 G HA2 0.477 4.438 3.960 0.003 0.000 0.217 79 G HA3 0.477 4.438 3.960 0.003 0.000 0.217 79 G C 0.372 175.282 174.900 0.018 0.000 1.159 79 G CA 0.585 45.691 45.100 0.009 0.000 0.760 79 G HN 0.505 nan 8.290 nan 0.000 0.550 80 E N 0.225 120.433 120.200 0.014 0.000 2.373 80 E HA 0.603 4.954 4.350 0.003 0.000 0.263 80 E C 0.067 176.679 176.600 0.020 0.000 1.073 80 E CA 0.152 56.564 56.400 0.021 0.000 0.894 80 E CB 1.507 31.212 29.700 0.009 0.000 1.008 80 E HN 0.208 nan 8.360 nan 0.000 0.420 81 A N 1.610 124.457 122.820 0.044 0.000 2.486 81 A HA 0.580 4.902 4.320 0.003 0.000 0.300 81 A C -1.295 176.322 177.584 0.054 0.000 1.048 81 A CA -0.739 51.312 52.037 0.024 0.000 0.696 81 A CB 1.363 20.403 19.000 0.067 0.000 1.278 81 A HN 0.340 nan 8.150 nan 0.000 0.405 82 V N 3.604 123.488 119.914 -0.049 0.000 2.459 82 V HA 0.461 4.582 4.120 0.003 0.000 0.295 82 V C -0.462 175.553 176.094 -0.132 0.000 1.029 82 V CA -0.437 61.858 62.300 -0.009 0.000 0.874 82 V CB 1.380 33.193 31.823 -0.017 0.000 0.985 82 V HN 0.902 nan 8.190 nan 0.000 0.438 83 H N 2.889 121.965 119.070 0.009 0.000 2.538 83 H HA 0.466 5.024 4.556 0.003 0.000 0.353 83 H C -0.609 174.724 175.328 0.008 0.000 1.109 83 H CA -0.642 55.408 56.048 0.004 0.000 1.192 83 H CB 2.401 32.165 29.762 0.003 0.000 1.555 83 H HN 0.658 nan 8.280 nan 0.000 0.518 84 E N 1.632 121.883 120.200 0.084 0.000 2.349 84 E HA 0.225 4.576 4.350 0.003 0.000 0.265 84 E C -0.323 176.294 176.600 0.028 0.000 1.064 84 E CA -0.748 55.668 56.400 0.027 0.000 0.886 84 E CB 1.921 31.614 29.700 -0.011 0.000 1.036 84 E HN 0.180 nan 8.360 nan 0.000 0.413 85 V N 2.434 122.320 119.914 -0.046 0.000 2.461 85 V HA 0.004 4.125 4.120 0.003 0.000 0.275 85 V C 1.202 177.256 176.094 -0.066 0.000 1.047 85 V CA 0.170 62.435 62.300 -0.060 0.000 0.955 85 V CB 1.173 32.895 31.823 -0.167 0.000 0.988 85 V HN 0.817 nan 8.190 nan 0.000 0.471 86 E N 3.642 123.818 120.200 -0.039 0.000 2.127 86 E HA 0.100 4.451 4.350 0.003 0.000 0.191 86 E C -0.121 176.451 176.600 -0.047 0.000 0.964 86 E CA 0.612 56.984 56.400 -0.046 0.000 0.832 86 E CB 0.832 30.504 29.700 -0.047 0.000 0.790 86 E HN 0.547 nan 8.360 nan 0.000 0.465 87 V N 1.550 121.445 119.914 -0.031 0.000 2.709 87 V HA 0.315 4.436 4.120 0.003 0.000 0.308 87 V C -0.577 175.535 176.094 0.030 0.000 1.062 87 V CA -0.938 61.358 62.300 -0.006 0.000 0.901 87 V CB 1.956 33.782 31.823 0.005 0.000 1.003 87 V HN -0.080 nan 8.190 nan 0.000 0.425 88 V N 5.403 125.338 119.914 0.036 0.000 2.370 88 V HA 0.499 4.621 4.120 0.003 0.000 0.279 88 V C -0.256 175.895 176.094 0.094 0.000 1.029 88 V CA -0.256 62.094 62.300 0.084 0.000 0.870 88 V CB 1.512 33.382 31.823 0.079 0.000 0.984 88 V HN 0.711 nan 8.190 nan 0.000 0.451 89 I N 5.445 126.096 120.570 0.135 0.000 2.388 89 I HA 0.393 4.564 4.170 0.003 0.000 0.281 89 I C 0.154 176.444 176.117 0.288 0.000 1.046 89 I CA -0.240 61.149 61.300 0.147 0.000 1.187 89 I CB 0.836 38.864 38.000 0.048 0.000 1.351 89 I HN 0.522 nan 8.210 nan 0.000 0.472 90 K N 5.177 125.726 120.400 0.249 0.000 2.143 90 K HA 0.249 4.570 4.320 0.003 0.000 0.272 90 K C 0.007 176.820 176.600 0.354 0.000 1.001 90 K CA -0.589 55.851 56.287 0.254 0.000 0.915 90 K CB 0.869 33.462 32.500 0.155 0.000 1.047 90 K HN 0.468 nan 8.250 nan 0.000 0.458 91 H N 3.420 122.582 119.070 0.153 0.000 2.886 91 H HA -0.043 4.510 4.556 -0.005 0.000 0.329 91 H C 0.537 175.927 175.328 0.104 0.000 1.044 91 H CA 0.578 56.643 56.048 0.027 0.000 1.456 91 H CB 0.943 30.444 29.762 -0.436 0.000 1.464 91 H HN 0.766 nan 8.280 nan 0.000 0.573 92 N N 4.352 123.055 118.700 0.005 0.000 2.520 92 N HA -0.121 4.620 4.740 0.003 0.000 0.185 92 N C 0.935 176.496 175.510 0.085 0.000 1.068 92 N CA 0.875 53.968 53.050 0.071 0.000 0.911 92 N CB -0.064 38.431 38.487 0.014 0.000 0.961 92 N HN 0.544 nan 8.380 nan 0.000 0.446 93 R N -1.252 119.344 120.500 0.160 0.000 2.362 93 R HA 0.162 4.504 4.340 0.003 0.000 0.227 93 R C -0.278 175.993 176.300 -0.048 0.000 0.905 93 R CA -0.530 55.441 56.100 -0.215 0.000 1.067 93 R CB -0.085 29.574 30.300 -1.068 0.000 1.078 93 R HN 0.174 nan 8.270 nan 0.000 0.516 94 F N 2.269 122.246 119.950 0.045 0.000 2.572 94 F HA 0.028 4.560 4.527 0.009 0.000 0.370 94 F C 0.327 176.137 175.800 0.017 0.000 1.103 94 F CA 0.604 58.645 58.000 0.068 0.000 1.286 94 F CB 0.795 39.833 39.000 0.063 0.000 1.105 94 F HN -0.218 nan 8.300 nan 0.000 0.583 95 T N 4.988 118.867 114.554 -1.125 0.000 2.956 95 T HA 0.209 4.561 4.350 0.003 0.000 0.312 95 T C 0.356 174.254 174.700 -1.337 0.000 1.151 95 T CA -0.848 60.626 62.100 -1.044 0.000 1.024 95 T CB 1.622 70.237 68.868 -0.420 0.000 1.140 95 T HN 0.868 nan 8.240 nan 0.000 0.473 96 K N 1.161 120.967 120.400 -0.989 0.000 2.362 96 K HA -0.020 4.302 4.320 0.003 0.000 0.200 96 K C 1.193 177.648 176.600 -0.242 0.000 1.046 96 K CA 1.240 57.167 56.287 -0.600 0.000 0.952 96 K CB 0.136 32.402 32.500 -0.389 0.000 0.753 96 K HN 0.575 nan 8.250 nan 0.000 0.466 97 E N -0.756 119.291 120.200 -0.255 0.000 2.216 97 E HA -0.086 4.265 4.350 0.003 0.000 0.192 97 E C 1.557 178.090 176.600 -0.112 0.000 0.988 97 E CA 1.524 57.840 56.400 -0.140 0.000 0.834 97 E CB 0.302 29.933 29.700 -0.115 0.000 0.772 97 E HN 0.483 nan 8.360 nan 0.000 0.479 98 T N -4.761 109.713 114.554 -0.134 0.000 2.955 98 T HA 0.033 4.384 4.350 0.003 0.000 0.251 98 T C 0.417 175.097 174.700 -0.034 0.000 1.002 98 T CA -0.213 61.842 62.100 -0.076 0.000 0.970 98 T CB -0.130 68.719 68.868 -0.030 0.000 1.091 98 T HN 0.042 nan 8.240 nan 0.000 0.495 99 Y N 1.349 121.469 120.300 -0.300 0.000 4.705 99 Y HA -0.171 4.382 4.550 0.005 0.000 0.226 99 Y C 0.380 176.347 175.900 0.111 0.000 1.039 99 Y CA 0.453 58.486 58.100 -0.113 0.000 1.968 99 Y CB -2.069 36.152 38.460 -0.399 0.000 1.614 99 Y HN 0.406 nan 8.280 nan 0.000 0.619 100 D N -0.472 120.010 120.400 0.136 0.000 2.362 100 D HA 0.236 4.877 4.640 0.003 0.000 0.242 100 D C 0.504 176.985 176.300 0.301 0.000 1.132 100 D CA 0.383 54.471 54.000 0.147 0.000 0.907 100 D CB 0.091 40.969 40.800 0.131 0.000 1.195 100 D HN 0.061 nan 8.370 nan 0.000 0.429 101 F N -0.069 119.929 119.950 0.080 0.000 3.074 101 F HA -0.237 4.305 4.527 0.024 0.000 0.287 101 F C 0.446 176.122 175.800 -0.207 0.000 0.932 101 F CA 0.291 58.160 58.000 -0.218 0.000 0.995 101 F CB -1.423 37.339 39.000 -0.396 0.000 0.966 101 F HN 0.293 nan 8.300 nan 0.000 0.721 102 D N 2.190 122.607 120.400 0.028 0.000 2.551 102 D HA 0.470 5.112 4.640 0.003 0.000 0.223 102 D C -0.057 176.103 176.300 -0.234 0.000 1.144 102 D CA 0.354 54.327 54.000 -0.045 0.000 1.025 102 D CB 0.032 40.932 40.800 0.168 0.000 1.085 102 D HN 0.452 nan 8.370 nan 0.000 0.506 103 I N 0.989 121.336 120.570 -0.372 0.000 2.775 103 I HA 0.652 4.824 4.170 0.003 0.000 0.295 103 I C -1.920 174.057 176.117 -0.232 0.000 1.287 103 I CA -0.548 60.528 61.300 -0.374 0.000 1.029 103 I CB 1.683 39.262 38.000 -0.701 0.000 1.282 103 I HN 0.261 nan 8.210 nan 0.000 0.426 104 A N 5.984 128.801 122.820 -0.005 0.000 2.572 104 A HA 0.801 5.123 4.320 0.003 0.000 0.295 104 A C -1.967 175.803 177.584 0.311 0.000 1.072 104 A CA -0.506 51.665 52.037 0.224 0.000 0.691 104 A CB 1.965 21.024 19.000 0.097 0.000 1.291 104 A HN 0.414 nan 8.150 nan 0.000 0.404 105 V N 1.908 122.051 119.914 0.382 0.000 2.513 105 V HA 0.533 4.655 4.120 0.003 0.000 0.299 105 V C -0.460 175.787 176.094 0.255 0.000 1.035 105 V CA -0.397 62.076 62.300 0.288 0.000 0.889 105 V CB 1.486 33.431 31.823 0.203 0.000 0.988 105 V HN 0.726 nan 8.190 nan 0.000 0.440 106 L N 4.676 126.054 121.223 0.258 0.000 2.317 106 L HA 0.660 5.001 4.340 0.003 0.000 0.281 106 L C 0.045 177.014 176.870 0.166 0.000 1.024 106 L CA -0.540 54.423 54.840 0.206 0.000 0.810 106 L CB 1.510 43.690 42.059 0.201 0.000 1.240 106 L HN 0.544 nan 8.230 nan 0.000 0.427 107 R N 3.127 123.655 120.500 0.046 0.000 2.346 107 R HA 0.619 4.961 4.340 0.003 0.000 0.311 107 R C -1.039 175.206 176.300 -0.092 0.000 0.983 107 R CA -0.617 55.350 56.100 -0.220 0.000 0.880 107 R CB 1.044 31.186 30.300 -0.263 0.000 1.100 107 R HN 0.603 nan 8.270 nan 0.000 0.453 108 L N 4.384 125.580 121.223 -0.046 0.000 2.399 108 L HA 0.276 4.618 4.340 0.003 0.000 0.266 108 L C 1.425 178.377 176.870 0.138 0.000 1.114 108 L CA -0.473 54.407 54.840 0.066 0.000 0.804 108 L CB 1.211 43.302 42.059 0.053 0.000 1.146 108 L HN 0.652 nan 8.230 nan 0.000 0.451 109 K N 0.069 120.538 120.400 0.115 0.000 2.155 109 K HA -0.015 4.307 4.320 0.003 0.000 0.203 109 K C 0.424 177.144 176.600 0.200 0.000 1.052 109 K CA 1.078 57.426 56.287 0.101 0.000 0.948 109 K CB 0.010 32.538 32.500 0.046 0.000 0.728 109 K HN 0.809 nan 8.250 nan 0.000 0.448 110 T N -0.017 114.677 114.554 0.234 0.000 2.876 110 T HA 0.365 4.716 4.350 0.003 0.000 0.289 110 T C -2.955 171.790 174.700 0.074 0.000 1.014 110 T CA -2.474 59.751 62.100 0.208 0.000 0.986 110 T CB 2.431 71.366 68.868 0.112 0.000 1.021 110 T HN -0.202 nan 8.240 nan 0.000 0.458 111 P HA 0.385 nan 4.420 nan 0.000 0.275 111 P C -0.322 176.751 177.300 -0.379 0.000 1.228 111 P CA -0.625 61.988 63.100 -0.811 0.000 0.786 111 P CB 0.637 31.700 31.700 -1.062 0.000 0.927 112 I N 1.362 121.610 120.570 -0.538 0.000 2.588 112 I HA 0.073 4.245 4.170 0.003 0.000 0.283 112 I C 0.916 176.787 176.117 -0.410 0.000 1.119 112 I CA 0.453 61.523 61.300 -0.383 0.000 1.419 112 I CB 0.212 38.035 38.000 -0.295 0.000 1.394 112 I HN 0.202 nan 8.210 nan 0.000 0.562 113 T N 6.834 121.271 114.554 -0.195 0.000 2.738 113 T HA 0.359 4.710 4.350 0.003 0.000 0.298 113 T C -0.166 174.495 174.700 -0.064 0.000 0.962 113 T CA -0.368 61.609 62.100 -0.206 0.000 0.972 113 T CB -0.119 68.702 68.868 -0.079 0.000 0.928 113 T HN 0.065 nan 8.240 nan 0.000 0.474 114 F N 4.609 124.543 119.950 -0.027 0.000 2.518 114 F HA 0.509 5.038 4.527 0.002 0.000 0.359 114 F C 1.328 177.120 175.800 -0.012 0.000 1.118 114 F CA -0.857 57.134 58.000 -0.016 0.000 1.287 114 F CB 0.283 39.280 39.000 -0.005 0.000 1.132 114 F HN 0.581 nan 8.300 nan 0.000 0.587 115 R N 1.267 121.880 120.500 0.188 0.000 2.921 115 R HA 0.516 4.857 4.340 0.003 0.000 0.268 115 R C -1.245 175.079 176.300 0.039 0.000 1.008 115 R CA -1.242 54.910 56.100 0.086 0.000 0.876 115 R CB 0.614 30.951 30.300 0.061 0.000 1.395 115 R HN 0.368 nan 8.270 nan 0.000 0.443 116 M N 2.696 122.304 119.600 0.012 0.000 2.290 116 M HA 0.107 4.589 4.480 0.003 0.000 0.356 116 M C -0.273 176.006 176.300 -0.035 0.000 1.448 116 M CA 1.012 56.300 55.300 -0.019 0.000 0.993 116 M CB -0.644 31.945 32.600 -0.018 0.000 1.934 116 M HN 0.731 nan 8.290 nan 0.000 0.461 117 N N 1.961 120.610 118.700 -0.084 0.000 2.878 117 N HA -0.142 4.599 4.740 0.003 0.000 0.247 117 N C -1.332 174.117 175.510 -0.101 0.000 1.021 117 N CA 1.026 54.004 53.050 -0.119 0.000 0.873 117 N CB -1.338 37.101 38.487 -0.080 0.000 1.128 117 N HN 0.492 nan 8.380 nan 0.000 0.571 118 V N -0.113 119.766 119.914 -0.057 0.000 2.501 118 V HA 0.831 4.952 4.120 0.003 0.000 0.277 118 V C -0.153 175.929 176.094 -0.020 0.000 1.004 118 V CA -0.238 62.068 62.300 0.009 0.000 0.862 118 V CB 1.603 33.495 31.823 0.114 0.000 1.035 118 V HN 0.373 nan 8.190 nan 0.000 0.448 119 A N 6.549 129.270 122.820 -0.165 0.000 2.604 119 A HA 1.022 5.343 4.320 0.003 0.000 0.295 119 A C -3.291 174.135 177.584 -0.263 0.000 1.067 119 A CA -1.381 50.405 52.037 -0.418 0.000 0.683 119 A CB 2.555 21.421 19.000 -0.223 0.000 1.281 119 A HN 0.444 nan 8.150 nan 0.000 0.407 120 P HA 0.530 nan 4.420 nan 0.000 0.281 120 P C -0.212 177.116 177.300 0.047 0.000 1.249 120 P CA -0.054 62.972 63.100 -0.123 0.000 0.810 120 P CB 1.508 33.088 31.700 -0.200 0.000 1.008 121 A N 1.737 124.563 122.820 0.010 0.000 2.302 121 A HA 0.391 4.712 4.320 0.003 0.000 0.285 121 A C 0.147 177.607 177.584 -0.205 0.000 1.105 121 A CA -0.386 51.459 52.037 -0.320 0.000 0.816 121 A CB -0.121 18.555 19.000 -0.539 0.000 1.067 121 A HN 0.631 nan 8.150 nan 0.000 0.489 122 C N 1.429 120.546 119.300 -0.305 0.000 2.536 122 C HA 0.453 4.915 4.460 0.003 0.000 0.396 122 C C 0.909 175.927 174.990 0.047 0.000 1.279 122 C CA -0.357 58.554 59.018 -0.179 0.000 2.148 122 C CB -1.046 26.415 27.740 -0.465 0.000 2.584 122 C HN 0.713 nan 8.230 nan 0.000 0.579 123 L N 1.892 123.192 121.223 0.129 0.000 2.567 123 L HA 0.456 4.797 4.340 0.003 0.000 0.238 123 L C 0.639 177.686 176.870 0.294 0.000 1.168 123 L CA -0.260 54.702 54.840 0.202 0.000 0.817 123 L CB 0.187 42.334 42.059 0.146 0.000 1.409 123 L HN 0.603 nan 8.230 nan 0.000 0.502 124 E N 0.416 120.672 120.200 0.094 0.000 2.204 124 E HA 0.145 4.497 4.350 0.003 0.000 0.276 124 E C 0.328 176.985 176.600 0.096 0.000 0.974 124 E CA -0.404 56.038 56.400 0.069 0.000 0.815 124 E CB 1.857 31.563 29.700 0.009 0.000 1.119 124 E HN 0.464 nan 8.360 nan 0.000 0.393 125 R N 3.295 123.831 120.500 0.060 0.000 2.070 125 R HA -0.166 4.176 4.340 0.003 0.000 0.233 125 R C 0.905 177.204 176.300 -0.001 0.000 1.137 125 R CA 2.140 58.256 56.100 0.028 0.000 0.945 125 R CB 0.024 30.334 30.300 0.017 0.000 0.845 125 R HN 0.486 nan 8.270 nan 0.000 0.430 126 D N -0.472 119.937 120.400 0.013 0.000 2.097 126 D HA -0.208 4.434 4.640 0.003 0.000 0.195 126 D C 1.418 177.710 176.300 -0.014 0.000 0.989 126 D CA 1.203 55.197 54.000 -0.010 0.000 0.827 126 D CB -0.496 40.306 40.800 0.003 0.000 0.966 126 D HN 0.402 nan 8.370 nan 0.000 0.456 127 W N 1.855 123.052 121.300 -0.170 0.000 2.363 127 W HA -0.088 4.573 4.660 0.002 0.000 0.296 127 W C 2.340 178.686 176.519 -0.289 0.000 1.212 127 W CA 2.144 59.346 57.345 -0.237 0.000 1.260 127 W CB -0.271 29.028 29.460 -0.268 0.000 1.131 127 W HN -0.037 nan 8.180 nan 0.000 0.530 128 A N 0.337 123.071 122.820 -0.144 0.000 1.908 128 A HA -0.247 4.075 4.320 0.003 0.000 0.218 128 A C 1.862 179.198 177.584 -0.414 0.000 1.181 128 A CA 1.993 53.822 52.037 -0.347 0.000 0.627 128 A CB -0.840 18.088 19.000 -0.120 0.000 0.818 128 A HN 0.484 nan 8.150 nan 0.000 0.445 129 E N 0.221 120.245 120.200 -0.292 0.000 2.072 129 E HA -0.112 4.240 4.350 0.003 0.000 0.191 129 E C 1.712 178.106 176.600 -0.344 0.000 0.985 129 E CA 1.277 57.502 56.400 -0.292 0.000 0.801 129 E CB -0.228 29.353 29.700 -0.199 0.000 0.750 129 E HN 0.706 nan 8.360 nan 0.000 0.452 130 S N 0.640 116.129 115.700 -0.351 0.000 2.942 130 S HA 0.035 4.506 4.470 0.003 0.000 0.244 130 S C 1.122 175.445 174.600 -0.462 0.000 1.011 130 S CA -0.087 57.907 58.200 -0.344 0.000 1.102 130 S CB -0.110 62.938 63.200 -0.254 0.000 0.812 130 S HN 0.153 nan 8.310 nan 0.000 0.486 131 M N 0.196 119.430 119.600 -0.609 0.000 2.801 131 M HA -0.220 4.262 4.480 0.003 0.000 0.148 131 M C 1.273 177.026 176.300 -0.912 0.000 0.695 131 M CA 2.174 56.928 55.300 -0.911 0.000 0.559 131 M CB -3.308 28.886 32.600 -0.676 0.000 2.057 131 M HN 0.819 nan 8.290 nan 0.000 0.278 132 T N -2.615 111.590 114.554 -0.582 0.000 3.122 132 T HA 0.214 4.566 4.350 0.003 0.000 0.250 132 T C 0.804 175.331 174.700 -0.289 0.000 1.067 132 T CA -0.106 61.752 62.100 -0.404 0.000 0.966 132 T CB 0.409 69.091 68.868 -0.310 0.000 1.002 132 T HN 0.398 nan 8.240 nan 0.000 0.542 133 Q N 1.387 121.017 119.800 -0.284 0.000 2.368 133 Q HA 0.323 4.664 4.340 0.003 0.000 0.237 133 Q C 0.976 177.008 176.000 0.053 0.000 0.987 133 Q CA -0.092 55.670 55.803 -0.069 0.000 0.896 133 Q CB 1.194 29.948 28.738 0.027 0.000 1.241 133 Q HN 0.363 nan 8.270 nan 0.000 0.485 134 K N 0.124 120.570 120.400 0.076 0.000 2.097 134 K HA -0.078 4.244 4.320 0.003 0.000 0.206 134 K C 1.009 177.721 176.600 0.186 0.000 1.049 134 K CA 1.478 57.827 56.287 0.104 0.000 0.933 134 K CB 0.066 32.597 32.500 0.052 0.000 0.717 134 K HN 0.794 nan 8.250 nan 0.000 0.442 135 T N -2.787 111.872 114.554 0.174 0.000 2.841 135 T HA 0.655 5.007 4.350 0.003 0.000 0.296 135 T C -0.162 174.534 174.700 -0.007 0.000 1.166 135 T CA -0.843 61.285 62.100 0.047 0.000 1.007 135 T CB 2.303 71.173 68.868 0.004 0.000 1.253 135 T HN 0.129 nan 8.240 nan 0.000 0.511 136 G N -0.269 108.383 108.800 -0.245 0.000 2.818 136 G HA2 0.739 4.701 3.960 0.003 0.000 0.286 136 G HA3 0.739 4.701 3.960 0.003 0.000 0.286 136 G C -1.570 173.106 174.900 -0.374 0.000 1.364 136 G CA -1.128 43.742 45.100 -0.383 0.000 0.938 136 G HN 0.906 nan 8.290 nan 0.000 0.490 137 I N 0.297 120.621 120.570 -0.410 0.000 2.466 137 I HA 0.457 4.628 4.170 0.003 0.000 0.289 137 I C -0.522 175.478 176.117 -0.196 0.000 1.026 137 I CA -1.029 60.162 61.300 -0.183 0.000 1.078 137 I CB 2.066 40.077 38.000 0.019 0.000 1.249 137 I HN 0.288 nan 8.210 nan 0.000 0.429 138 V N 5.932 125.804 119.914 -0.070 0.000 2.667 138 V HA 0.808 4.930 4.120 0.003 0.000 0.308 138 V C -0.285 175.846 176.094 0.061 0.000 1.048 138 V CA 0.018 62.355 62.300 0.062 0.000 0.928 138 V CB 2.144 34.093 31.823 0.210 0.000 1.004 138 V HN 0.903 nan 8.190 nan 0.000 0.444 139 S N 3.734 119.481 115.700 0.078 0.000 2.588 139 S HA 1.039 5.511 4.470 0.003 0.000 0.275 139 S C -0.360 174.237 174.600 -0.006 0.000 1.130 139 S CA -0.127 58.077 58.200 0.008 0.000 0.855 139 S CB 1.812 65.004 63.200 -0.012 0.000 1.116 139 S HN 1.983 nan 8.310 nan 0.000 0.472 140 G N -0.259 108.476 108.800 -0.108 0.000 2.315 140 G HA2 0.435 4.397 3.960 0.003 0.000 0.294 140 G HA3 0.435 4.397 3.960 0.003 0.000 0.294 140 G C -1.403 173.366 174.900 -0.218 0.000 1.300 140 G CA -0.812 44.231 45.100 -0.096 0.000 0.843 140 G HN 0.589 nan 8.290 nan 0.000 0.527 141 F N 1.615 121.559 119.950 -0.010 0.000 2.708 141 F HA 0.443 4.971 4.527 0.002 0.000 0.300 141 F C 1.654 177.449 175.800 -0.009 0.000 1.118 141 F CA 0.180 58.173 58.000 -0.011 0.000 1.307 141 F CB 0.929 39.919 39.000 -0.017 0.000 0.986 141 F HN 0.657 nan 8.300 nan 0.000 0.522 142 G N 0.352 109.225 108.800 0.123 0.000 2.588 142 G HA2 0.296 4.257 3.960 0.003 0.000 0.278 142 G HA3 0.296 4.257 3.960 0.003 0.000 0.278 142 G C 0.080 175.006 174.900 0.043 0.000 1.307 142 G CA -0.762 44.385 45.100 0.078 0.000 1.016 142 G HN 0.145 nan 8.290 nan 0.000 0.503 143 R N -1.196 119.312 120.500 0.012 0.000 2.698 143 R HA 0.129 4.470 4.340 0.003 0.000 0.266 143 R C 1.611 177.886 176.300 -0.041 0.000 1.026 143 R CA 0.777 56.853 56.100 -0.041 0.000 1.102 143 R CB 0.292 30.545 30.300 -0.079 0.000 0.978 143 R HN 0.657 nan 8.270 nan 0.000 0.436 144 T N -1.662 112.848 114.554 -0.072 0.000 3.065 144 T HA 0.028 4.380 4.350 0.003 0.000 0.252 144 T C 0.555 175.314 174.700 0.099 0.000 1.099 144 T CA 0.212 62.321 62.100 0.015 0.000 1.063 144 T CB -0.217 68.690 68.868 0.065 0.000 0.948 144 T HN 0.777 nan 8.240 nan 0.000 0.506 148 K N 1.093 121.527 120.400 0.057 0.000 2.410 148 K HA 0.278 4.600 4.320 0.003 0.000 0.200 148 K C 0.560 177.115 176.600 -0.076 0.000 1.023 148 K CA 0.278 56.583 56.287 0.029 0.000 1.149 148 K CB 1.404 33.962 32.500 0.097 0.000 0.859 148 K HN 0.106 nan 8.250 nan 0.000 0.514 149 G N 0.787 109.357 108.800 -0.384 0.000 2.510 149 G HA2 0.148 4.109 3.960 0.003 0.000 0.280 149 G HA3 0.148 4.109 3.960 0.003 0.000 0.280 149 G C -0.229 174.513 174.900 -0.265 0.000 1.386 149 G CA -0.476 44.242 45.100 -0.638 0.000 1.047 149 G HN -0.030 nan 8.290 nan 0.000 0.527 150 E N -0.173 119.910 120.200 -0.194 0.000 2.232 150 E HA 0.205 4.557 4.350 0.003 0.000 0.265 150 E C 0.003 176.570 176.600 -0.055 0.000 1.001 150 E CA -0.418 55.937 56.400 -0.074 0.000 0.870 150 E CB 1.189 30.875 29.700 -0.023 0.000 1.175 150 E HN 0.431 nan 8.360 nan 0.000 0.407 151 Q N 0.440 120.238 119.800 -0.003 0.000 2.394 151 Q HA 0.128 4.470 4.340 0.003 0.000 0.248 151 Q C 0.069 176.104 176.000 0.058 0.000 0.992 151 Q CA 0.058 55.882 55.803 0.035 0.000 0.888 151 Q CB 0.783 29.558 28.738 0.062 0.000 1.257 151 Q HN 0.291 nan 8.270 nan 0.000 0.462 152 S N 0.243 115.998 115.700 0.091 0.000 2.548 152 S HA 0.072 4.544 4.470 0.003 0.000 0.277 152 S C 1.122 175.837 174.600 0.191 0.000 1.315 152 S CA -0.293 57.970 58.200 0.105 0.000 1.050 152 S CB 0.636 63.876 63.200 0.066 0.000 0.918 152 S HN 0.690 nan 8.310 nan 0.000 0.497 153 T N 2.739 117.381 114.554 0.147 0.000 3.088 153 T HA 0.227 4.578 4.350 0.003 0.000 0.259 153 T C 0.672 175.529 174.700 0.262 0.000 1.122 153 T CA 0.345 62.546 62.100 0.168 0.000 1.095 153 T CB -0.071 68.851 68.868 0.089 0.000 0.930 153 T HN 0.543 nan 8.240 nan 0.000 0.508 154 R N 0.420 121.035 120.500 0.192 0.000 2.637 154 R HA 0.585 4.927 4.340 0.003 0.000 0.291 154 R C -1.175 175.036 176.300 -0.148 0.000 0.963 154 R CA -1.094 55.069 56.100 0.106 0.000 0.901 154 R CB 1.607 31.927 30.300 0.032 0.000 1.160 154 R HN 0.157 nan 8.270 nan 0.000 0.457 155 L N 2.761 123.727 121.223 -0.428 0.000 2.462 155 L HA 0.171 4.513 4.340 0.003 0.000 0.272 155 L C -0.658 175.960 176.870 -0.419 0.000 1.166 155 L CA 0.894 55.194 54.840 -0.901 0.000 0.880 155 L CB 0.175 41.696 42.059 -0.897 0.000 1.142 155 L HN 0.459 nan 8.230 nan 0.000 0.473 156 K N 6.176 126.362 120.400 -0.355 0.000 2.281 156 K HA 0.733 5.054 4.320 0.003 0.000 0.242 156 K C -0.765 175.746 176.600 -0.148 0.000 0.971 156 K CA -0.786 55.391 56.287 -0.185 0.000 0.834 156 K CB 2.081 34.513 32.500 -0.113 0.000 1.181 156 K HN 0.765 nan 8.250 nan 0.000 0.435 157 M N 0.377 119.922 119.600 -0.092 0.000 2.691 157 M HA 0.707 5.188 4.480 0.003 0.000 0.293 157 M C -1.700 174.586 176.300 -0.023 0.000 1.259 157 M CA -1.262 54.006 55.300 -0.053 0.000 0.827 157 M CB 1.898 34.466 32.600 -0.054 0.000 1.753 157 M HN 0.439 nan 8.290 nan 0.000 0.465 158 L N 0.778 121.997 121.223 -0.005 0.000 2.526 158 L HA 0.507 4.848 4.340 0.003 0.000 0.263 158 L C -1.413 175.456 176.870 -0.002 0.000 0.943 158 L CA -0.021 54.822 54.840 0.005 0.000 0.859 158 L CB 2.466 44.538 42.059 0.022 0.000 1.313 158 L HN 0.961 nan 8.230 nan 0.000 0.406 159 E N 3.346 123.546 120.200 -0.000 0.000 2.259 159 E HA 0.561 4.913 4.350 0.003 0.000 0.281 159 E C -1.145 175.446 176.600 -0.015 0.000 1.037 159 E CA -0.552 55.840 56.400 -0.014 0.000 0.854 159 E CB 0.962 30.665 29.700 0.004 0.000 1.051 159 E HN 0.543 nan 8.360 nan 0.000 0.409 160 V N 2.693 122.575 119.914 -0.053 0.000 2.444 160 V HA 0.539 4.661 4.120 0.003 0.000 0.294 160 V C -2.576 173.472 176.094 -0.077 0.000 1.022 160 V CA -2.822 59.458 62.300 -0.033 0.000 0.850 160 V CB 1.208 33.028 31.823 -0.005 0.000 0.992 160 V HN 0.609 nan 8.190 nan 0.000 0.426 161 P HA 0.239 nan 4.420 nan 0.000 0.268 161 P C -0.838 176.439 177.300 -0.038 0.000 1.205 161 P CA 0.163 63.258 63.100 -0.008 0.000 0.771 161 P CB 0.154 31.874 31.700 0.034 0.000 0.858 162 Y N 0.887 121.193 120.300 0.010 0.000 2.511 162 Y HA 0.158 4.709 4.550 0.002 0.000 0.332 162 Y C 0.815 176.674 175.900 -0.068 0.000 1.177 162 Y CA 0.646 58.738 58.100 -0.013 0.000 1.422 162 Y CB 0.246 38.663 38.460 -0.072 0.000 1.271 162 Y HN 0.054 nan 8.280 nan 0.000 0.550 163 V N 4.684 124.631 119.914 0.054 0.000 2.495 163 V HA 0.154 4.276 4.120 0.003 0.000 0.298 163 V C -0.211 175.834 176.094 -0.081 0.000 1.031 163 V CA -1.311 60.901 62.300 -0.145 0.000 0.871 163 V CB 1.601 33.100 31.823 -0.540 0.000 0.988 163 V HN 0.803 nan 8.190 nan 0.000 0.432 164 D N 4.460 124.809 120.400 -0.084 0.000 2.382 164 D HA 0.006 4.647 4.640 0.003 0.000 0.240 164 D C 0.956 177.231 176.300 -0.041 0.000 1.146 164 D CA -0.484 53.485 54.000 -0.052 0.000 0.897 164 D CB 1.571 42.344 40.800 -0.045 0.000 1.197 164 D HN 0.504 nan 8.370 nan 0.000 0.432 165 R N 1.617 122.106 120.500 -0.019 0.000 2.081 165 R HA -0.170 4.172 4.340 0.003 0.000 0.235 165 R C 1.593 177.900 176.300 0.011 0.000 1.131 165 R CA 1.198 57.301 56.100 0.005 0.000 0.960 165 R CB -0.071 30.232 30.300 0.006 0.000 0.856 165 R HN 0.469 nan 8.270 nan 0.000 0.436 166 N N 0.167 118.869 118.700 0.003 0.000 2.069 166 N HA -0.122 4.620 4.740 0.003 0.000 0.191 166 N C 1.769 177.296 175.510 0.028 0.000 1.031 166 N CA 1.813 54.872 53.050 0.015 0.000 0.852 166 N CB -0.400 38.092 38.487 0.007 0.000 1.018 166 N HN 0.142 nan 8.380 nan 0.000 0.423 167 S N 0.273 115.983 115.700 0.018 0.000 2.370 167 S HA -0.148 4.324 4.470 0.003 0.000 0.226 167 S C 2.280 176.932 174.600 0.086 0.000 1.033 167 S CA 0.906 59.134 58.200 0.047 0.000 1.011 167 S CB -0.615 62.592 63.200 0.012 0.000 0.852 167 S HN 0.530 nan 8.310 nan 0.000 0.457 168 c N 2.090 120.706 118.600 0.026 0.000 2.413 168 c HA -0.095 4.477 4.570 0.003 0.000 0.277 168 c C 2.533 176.692 174.090 0.115 0.000 1.228 168 c CA 1.117 57.486 56.329 0.066 0.000 1.731 168 c CB -1.135 41.384 42.510 0.015 0.000 2.042 168 c HN 0.544 nan 8.230 nan 0.000 0.468 169 K N 0.117 120.569 120.400 0.088 0.000 2.032 169 K HA -0.132 4.190 4.320 0.003 0.000 0.209 169 K C 1.901 178.557 176.600 0.093 0.000 1.048 169 K CA 1.594 57.937 56.287 0.094 0.000 0.927 169 K CB -0.343 32.198 32.500 0.068 0.000 0.712 169 K HN 0.534 nan 8.250 nan 0.000 0.441 170 L N 0.919 122.193 121.223 0.083 0.000 2.131 170 L HA -0.184 4.158 4.340 0.003 0.000 0.210 170 L C 2.481 179.400 176.870 0.082 0.000 1.092 170 L CA 1.372 56.255 54.840 0.072 0.000 0.759 170 L CB -0.477 41.620 42.059 0.065 0.000 0.903 170 L HN 0.294 nan 8.230 nan 0.000 0.435 171 S N -2.372 113.402 115.700 0.124 0.000 2.489 171 S HA -0.032 4.439 4.470 0.003 0.000 0.228 171 S C 1.075 175.737 174.600 0.103 0.000 0.995 171 S CA 0.036 58.305 58.200 0.115 0.000 0.934 171 S CB -0.025 63.296 63.200 0.202 0.000 0.771 171 S HN 0.244 nan 8.310 nan 0.000 0.522 172 S N 0.429 116.210 115.700 0.135 0.000 2.508 172 S HA 0.501 4.973 4.470 0.003 0.000 0.284 172 S C 0.586 175.262 174.600 0.127 0.000 1.192 172 S CA -0.706 57.611 58.200 0.195 0.000 1.070 172 S CB 1.337 64.704 63.200 0.278 0.000 1.004 172 S HN 0.312 nan 8.310 nan 0.000 0.493 173 S N 3.474 119.234 115.700 0.100 0.000 2.593 173 S HA 0.296 4.768 4.470 0.003 0.000 0.217 173 S C -0.530 173.775 174.600 -0.492 0.000 0.966 173 S CA 0.108 58.189 58.200 -0.199 0.000 0.914 173 S CB -0.249 62.766 63.200 -0.308 0.000 0.776 173 S HN 0.644 nan 8.310 nan 0.000 0.523 174 F N 0.102 120.110 119.950 0.097 0.000 2.593 174 F HA 0.525 5.053 4.527 0.001 0.000 0.320 174 F C 0.017 175.881 175.800 0.107 0.000 1.060 174 F CA -1.384 56.632 58.000 0.027 0.000 0.940 174 F CB 0.817 39.718 39.000 -0.165 0.000 1.268 174 F HN -0.169 nan 8.300 nan 0.000 0.475 175 I N 3.777 124.489 120.570 0.237 0.000 2.533 175 I HA 0.059 4.231 4.170 0.003 0.000 0.284 175 I C -0.454 175.814 176.117 0.251 0.000 1.109 175 I CA -0.058 61.351 61.300 0.181 0.000 1.412 175 I CB 0.236 38.301 38.000 0.110 0.000 1.396 175 I HN 0.195 nan 8.210 nan 0.000 0.543 176 I N 6.562 127.271 120.570 0.233 0.000 2.301 176 I HA 0.114 4.286 4.170 0.003 0.000 0.292 176 I C 0.981 177.184 176.117 0.144 0.000 1.046 176 I CA -0.149 61.290 61.300 0.233 0.000 1.282 176 I CB 0.430 38.537 38.000 0.179 0.000 1.409 176 I HN 0.596 nan 8.210 nan 0.000 0.484 177 T N 3.313 117.944 114.554 0.129 0.000 2.788 177 T HA 0.161 4.512 4.350 0.003 0.000 0.280 177 T C 0.949 175.665 174.700 0.027 0.000 0.984 177 T CA -0.486 61.645 62.100 0.052 0.000 0.972 177 T CB 1.125 69.992 68.868 -0.002 0.000 1.039 177 T HN 0.486 nan 8.240 nan 0.000 0.530 178 Q N 0.392 120.178 119.800 -0.023 0.000 2.488 178 Q HA 0.009 4.351 4.340 0.003 0.000 0.211 178 Q C 0.960 176.920 176.000 -0.066 0.000 0.967 178 Q CA 0.577 56.357 55.803 -0.039 0.000 0.926 178 Q CB -0.234 28.467 28.738 -0.061 0.000 0.992 178 Q HN 0.591 nan 8.270 nan 0.000 0.506 179 N N -0.142 118.501 118.700 -0.094 0.000 2.314 179 N HA 0.144 4.886 4.740 0.003 0.000 0.200 179 N C 0.023 175.599 175.510 0.111 0.000 1.135 179 N CA 0.293 53.303 53.050 -0.067 0.000 0.835 179 N CB 0.463 38.834 38.487 -0.193 0.000 0.989 179 N HN 0.248 nan 8.380 nan 0.000 0.478 180 M N 0.195 119.867 119.600 0.120 0.000 2.572 180 M HA 0.463 4.945 4.480 0.003 0.000 0.299 180 M C -1.219 175.205 176.300 0.205 0.000 1.205 180 M CA -1.041 54.345 55.300 0.143 0.000 0.876 180 M CB 2.606 35.293 32.600 0.145 0.000 1.728 180 M HN -0.044 nan 8.290 nan 0.000 0.458 181 F N -0.879 119.093 119.950 0.037 0.000 2.626 181 F HA 0.826 5.354 4.527 0.002 0.000 0.311 181 F C -1.537 174.278 175.800 0.025 0.000 1.088 181 F CA -1.175 56.833 58.000 0.014 0.000 0.949 181 F CB 0.849 39.854 39.000 0.009 0.000 1.322 181 F HN 0.497 nan 8.300 nan 0.000 0.461 182 c N 2.384 121.059 118.600 0.125 0.000 2.370 182 c HA 0.977 5.548 4.570 0.003 0.000 0.354 182 c C 0.201 174.355 174.090 0.107 0.000 1.218 182 c CA 0.222 56.558 56.329 0.012 0.000 2.154 182 c CB 0.445 42.900 42.510 -0.091 0.000 2.391 182 c HN 1.104 nan 8.230 nan 0.000 0.540 183 A N 1.932 124.810 122.820 0.098 0.000 2.594 183 A HA 0.956 5.278 4.320 0.003 0.000 0.295 183 A C -0.141 177.541 177.584 0.163 0.000 1.071 183 A CA 0.388 52.455 52.037 0.050 0.000 0.685 183 A CB 1.096 20.012 19.000 -0.139 0.000 1.285 183 A HN 2.238 nan 8.150 nan 0.000 0.405 184 G N -0.271 108.602 108.800 0.123 0.000 2.301 184 G HA2 0.282 4.244 3.960 0.003 0.000 0.194 184 G HA3 0.282 4.244 3.960 0.003 0.000 0.194 184 G C 1.054 176.106 174.900 0.252 0.000 1.266 184 G CA 0.719 45.935 45.100 0.192 0.000 1.210 184 G HN 2.235 nan 8.290 nan 0.000 0.524 185 T N -0.471 114.068 114.554 -0.025 0.000 2.858 185 T HA -0.218 4.134 4.350 0.003 0.000 0.263 185 T C 1.207 175.902 174.700 -0.008 0.000 1.072 185 T CA 2.327 64.411 62.100 -0.027 0.000 1.141 185 T CB -0.359 68.501 68.868 -0.014 0.000 0.821 185 T HN 0.710 nan 8.240 nan 0.000 0.517 186 K N 1.699 122.106 120.400 0.012 0.000 2.484 186 K HA -0.028 4.294 4.320 0.003 0.000 0.280 186 K C 0.151 176.760 176.600 0.015 0.000 1.013 186 K CA -0.039 56.259 56.287 0.018 0.000 1.029 186 K CB 0.313 32.831 32.500 0.031 0.000 0.902 186 K HN 0.231 nan 8.250 nan 0.000 0.481 187 Q N 3.938 123.745 119.800 0.012 0.000 3.184 187 Q HA 0.068 4.410 4.340 0.003 0.000 0.288 187 Q C -0.921 175.094 176.000 0.024 0.000 1.412 187 Q CA 0.612 56.423 55.803 0.014 0.000 0.991 187 Q CB 0.028 28.771 28.738 0.009 0.000 1.688 187 Q HN 0.498 nan 8.270 nan 0.000 0.554 188 E N 0.783 121.001 120.200 0.030 0.000 2.290 188 E HA 0.461 4.813 4.350 0.003 0.000 0.274 188 E C -1.295 175.334 176.600 0.048 0.000 0.889 188 E CA -0.485 55.938 56.400 0.038 0.000 0.760 188 E CB 1.874 31.597 29.700 0.037 0.000 1.206 188 E HN 0.101 nan 8.360 nan 0.000 0.419 189 D N 0.382 120.812 120.400 0.050 0.000 2.755 189 D HA 0.426 5.068 4.640 0.003 0.000 0.277 189 D C -1.342 174.991 176.300 0.055 0.000 1.261 189 D CA -0.307 53.729 54.000 0.059 0.000 0.759 189 D CB 1.497 42.317 40.800 0.034 0.000 1.279 189 D HN 0.450 nan 8.370 nan 0.000 0.420 190 A N -0.094 122.763 122.820 0.061 0.000 2.251 190 A HA 0.732 5.053 4.320 0.003 0.000 0.278 190 A C 0.135 177.719 177.584 -0.001 0.000 1.206 190 A CA 0.056 52.113 52.037 0.033 0.000 0.822 190 A CB 0.452 19.466 19.000 0.023 0.000 1.187 190 A HN 0.722 nan 8.150 nan 0.000 0.504 191 c N -2.744 115.854 118.600 -0.003 0.000 3.284 191 c HA 0.429 5.001 4.570 0.003 0.000 0.348 191 c C -1.081 173.017 174.090 0.013 0.000 1.448 191 c CA -0.698 55.629 56.329 -0.003 0.000 1.223 191 c CB 0.571 43.083 42.510 0.004 0.000 1.588 191 c HN 0.935 nan 8.230 nan 0.000 0.451 192 Q N 0.870 120.684 119.800 0.022 0.000 2.315 192 Q HA 0.379 4.721 4.340 0.003 0.000 0.289 192 Q C 1.074 177.110 176.000 0.059 0.000 1.044 192 Q CA 1.367 57.202 55.803 0.053 0.000 0.920 192 Q CB 0.362 29.131 28.738 0.052 0.000 1.214 192 Q HN 1.420 nan 8.270 nan 0.000 0.392 193 G N 2.702 111.551 108.800 0.081 0.000 2.284 193 G HA2 -0.228 3.734 3.960 0.003 0.000 0.216 193 G HA3 -0.228 3.734 3.960 0.003 0.000 0.216 193 G C 0.464 175.401 174.900 0.061 0.000 1.009 193 G CA 0.166 45.310 45.100 0.073 0.000 0.625 193 G HN 0.666 nan 8.290 nan 0.000 0.501 194 D N 1.467 121.901 120.400 0.057 0.000 2.289 194 D HA 0.154 4.795 4.640 0.003 0.000 0.207 194 D C 1.462 177.788 176.300 0.043 0.000 0.966 194 D CA 0.954 54.986 54.000 0.053 0.000 0.868 194 D CB -0.097 40.730 40.800 0.045 0.000 0.943 194 D HN 0.467 nan 8.370 nan 0.000 0.514 195 S N -0.142 115.592 115.700 0.057 0.000 2.599 195 S HA 0.226 4.698 4.470 0.003 0.000 0.303 195 S C 1.633 176.227 174.600 -0.009 0.000 1.267 195 S CA 0.657 58.911 58.200 0.089 0.000 1.055 195 S CB 0.684 64.034 63.200 0.252 0.000 0.790 195 S HN 0.482 nan 8.310 nan 0.000 0.500 196 G N 1.892 110.685 108.800 -0.013 0.000 2.225 196 G HA2 -0.182 3.779 3.960 0.003 0.000 0.254 196 G HA3 -0.182 3.779 3.960 0.003 0.000 0.254 196 G C 0.425 175.331 174.900 0.011 0.000 0.988 196 G CA 0.082 45.144 45.100 -0.064 0.000 0.625 196 G HN 1.195 nan 8.290 nan 0.000 0.527 197 G N 0.306 109.138 108.800 0.053 0.000 2.543 197 G HA2 0.647 4.609 3.960 0.003 0.000 0.290 197 G HA3 0.647 4.609 3.960 0.003 0.000 0.290 197 G C -2.500 172.500 174.900 0.166 0.000 1.310 197 G CA -0.664 44.497 45.100 0.102 0.000 1.025 197 G HN 0.257 nan 8.290 nan 0.000 0.502 198 P HA 0.160 nan 4.420 nan 0.000 0.280 198 P C -0.807 176.649 177.300 0.260 0.000 1.244 198 P CA -0.070 63.162 63.100 0.220 0.000 0.784 198 P CB 0.925 32.772 31.700 0.245 0.000 0.913 199 H N 3.348 122.515 119.070 0.162 0.000 2.539 199 H HA 0.476 5.034 4.556 0.004 0.000 0.332 199 H C -1.159 174.219 175.328 0.082 0.000 1.031 199 H CA -0.709 55.395 56.048 0.093 0.000 1.206 199 H CB 1.086 30.850 29.762 0.004 0.000 1.446 199 H HN 0.191 nan 8.280 nan 0.000 0.496 200 V N 2.704 122.551 119.914 -0.112 0.000 2.864 200 V HA 0.666 4.788 4.120 0.003 0.000 0.314 200 V C -0.282 175.809 176.094 -0.005 0.000 1.073 200 V CA -0.774 61.527 62.300 0.001 0.000 0.956 200 V CB 1.864 33.630 31.823 -0.094 0.000 1.023 200 V HN 0.748 nan 8.190 nan 0.000 0.435 201 T N 2.738 117.368 114.554 0.128 0.000 2.824 201 T HA 0.518 4.870 4.350 0.003 0.000 0.282 201 T C -0.347 174.417 174.700 0.107 0.000 0.993 201 T CA -0.463 61.713 62.100 0.126 0.000 0.967 201 T CB 1.487 70.468 68.868 0.189 0.000 0.960 201 T HN 0.892 nan 8.240 nan 0.000 0.441 202 R N 2.375 122.849 120.500 -0.042 0.000 2.340 202 R HA 0.491 4.833 4.340 0.003 0.000 0.300 202 R C -1.438 174.875 176.300 0.021 0.000 1.069 202 R CA -0.389 55.517 56.100 -0.324 0.000 0.984 202 R CB 0.372 30.392 30.300 -0.467 0.000 1.003 202 R HN 0.560 nan 8.270 nan 0.000 0.459 203 F N 4.521 124.464 119.950 -0.013 0.000 2.579 203 F HA 0.263 4.792 4.527 0.003 0.000 0.325 203 F C -0.492 175.367 175.800 0.099 0.000 1.162 203 F CA -0.728 57.328 58.000 0.095 0.000 0.946 203 F CB 1.069 40.216 39.000 0.245 0.000 1.211 203 F HN 0.646 nan 8.300 nan 0.000 0.447 204 K N 5.952 126.016 120.400 -0.560 0.000 3.451 204 K HA -0.250 4.072 4.320 0.003 0.000 0.273 204 K C -0.386 176.143 176.600 -0.118 0.000 0.944 204 K CA 1.204 57.282 56.287 -0.349 0.000 0.734 204 K CB -1.038 31.249 32.500 -0.355 0.000 1.437 204 K HN 0.904 nan 8.250 nan 0.000 0.454 205 D N -2.130 118.193 120.400 -0.128 0.000 3.059 205 D HA -0.144 4.498 4.640 0.003 0.000 0.220 205 D C -0.335 175.958 176.300 -0.012 0.000 1.169 205 D CA 1.890 55.858 54.000 -0.053 0.000 0.902 205 D CB -1.119 39.692 40.800 0.019 0.000 1.116 205 D HN 0.452 nan 8.370 nan 0.000 0.417 206 T N 0.219 114.732 114.554 -0.068 0.000 2.841 206 T HA 0.494 4.846 4.350 0.003 0.000 0.283 206 T C -0.367 174.174 174.700 -0.265 0.000 1.000 206 T CA -0.499 61.557 62.100 -0.073 0.000 0.977 206 T CB 1.324 70.159 68.868 -0.054 0.000 0.979 206 T HN -0.104 nan 8.240 nan 0.000 0.446 207 Y N 1.797 121.913 120.300 -0.307 0.000 2.328 207 Y HA 0.602 5.153 4.550 0.002 0.000 0.337 207 Y C -0.382 175.156 175.900 -0.602 0.000 1.008 207 Y CA -1.138 56.745 58.100 -0.361 0.000 1.129 207 Y CB 0.764 38.892 38.460 -0.554 0.000 1.185 207 Y HN 0.540 nan 8.280 nan 0.000 0.476 208 F N 1.478 121.402 119.950 -0.043 0.000 2.495 208 F HA 0.514 5.042 4.527 0.002 0.000 0.327 208 F C -0.290 175.495 175.800 -0.025 0.000 1.103 208 F CA -1.351 56.640 58.000 -0.014 0.000 0.949 208 F CB 1.326 40.388 39.000 0.103 0.000 1.142 208 F HN 0.056 nan 8.300 nan 0.000 0.457 209 V N 2.228 122.225 119.914 0.137 0.000 2.485 209 V HA 0.097 4.218 4.120 0.003 0.000 0.287 209 V C 0.661 176.887 176.094 0.220 0.000 1.022 209 V CA 0.687 63.066 62.300 0.132 0.000 1.067 209 V CB 0.521 32.417 31.823 0.122 0.000 0.967 209 V HN 1.050 nan 8.190 nan 0.000 0.479 210 T N 0.597 115.321 114.554 0.283 0.000 2.954 210 T HA 0.449 4.801 4.350 0.003 0.000 0.252 210 T C 0.612 175.518 174.700 0.344 0.000 0.983 210 T CA 0.417 62.689 62.100 0.287 0.000 0.941 210 T CB 0.811 69.874 68.868 0.326 0.000 1.141 210 T HN 0.961 nan 8.240 nan 0.000 0.500 211 G N 0.546 109.593 108.800 0.412 0.000 2.677 211 G HA2 0.660 4.622 3.960 0.003 0.000 0.291 211 G HA3 0.660 4.622 3.960 0.003 0.000 0.291 211 G C -2.003 173.105 174.900 0.346 0.000 1.435 211 G CA -0.984 44.354 45.100 0.397 0.000 0.826 211 G HN 0.314 nan 8.290 nan 0.000 0.491 212 I N 0.740 121.486 120.570 0.294 0.000 2.436 212 I HA 0.280 4.451 4.170 0.003 0.000 0.289 212 I C 0.141 176.375 176.117 0.194 0.000 1.010 212 I CA -1.093 60.343 61.300 0.227 0.000 1.098 212 I CB 2.259 40.338 38.000 0.133 0.000 1.266 212 I HN 0.154 nan 8.210 nan 0.000 0.434 213 V N 5.295 125.306 119.914 0.161 0.000 2.475 213 V HA -0.062 4.059 4.120 0.003 0.000 0.292 213 V C 0.934 176.994 176.094 -0.056 0.000 1.003 213 V CA 0.804 63.042 62.300 -0.103 0.000 1.120 213 V CB 0.689 32.504 31.823 -0.013 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.346 120.931 115.700 -0.191 0.000 2.877 214 S HA 0.325 4.797 4.470 0.003 0.000 0.230 214 S C 0.017 174.746 174.600 0.215 0.000 0.999 214 S CA 0.073 58.355 58.200 0.137 0.000 0.866 214 S CB 0.479 63.785 63.200 0.178 0.000 0.819 214 S HN 0.876 nan 8.310 nan 0.000 0.607 215 W N -0.402 120.773 121.300 -0.208 0.000 2.937 215 W HA 0.635 5.300 4.660 0.007 0.000 0.360 215 W C -0.702 175.657 176.519 -0.267 0.000 1.215 215 W CA -0.681 56.493 57.345 -0.284 0.000 1.183 215 W CB 0.350 29.526 29.460 -0.474 0.000 1.458 215 W HN 0.456 nan 8.180 nan 0.000 0.574 216 G N 0.224 109.039 108.800 0.025 0.000 2.673 216 G HA2 0.437 4.399 3.960 0.003 0.000 0.292 216 G HA3 0.437 4.399 3.960 0.003 0.000 0.292 216 G C -1.883 173.084 174.900 0.111 0.000 1.450 216 G CA -0.926 44.129 45.100 -0.074 0.000 0.837 216 G HN 0.395 nan 8.290 nan 0.000 0.505 217 E N 0.832 121.107 120.200 0.126 0.000 1.861 217 E HA 0.453 4.805 4.350 0.003 0.000 0.263 217 E C 0.860 177.495 176.600 0.058 0.000 1.137 217 E CA 0.614 57.098 56.400 0.140 0.000 0.944 217 E CB 0.622 30.455 29.700 0.221 0.000 1.092 217 E HN 1.339 nan 8.360 nan 0.000 0.420 221 A N 1.678 124.496 122.820 -0.004 0.000 2.826 221 A HA -0.245 4.077 4.320 0.003 0.000 0.274 221 A C 1.273 178.842 177.584 -0.024 0.000 1.443 221 A CA 2.006 54.039 52.037 -0.007 0.000 0.833 221 A CB -1.321 17.689 19.000 0.016 0.000 1.023 221 A HN 0.935 nan 8.150 nan 0.000 0.600 222 R N -0.849 119.628 120.500 -0.037 0.000 0.636 222 R HA 0.261 4.603 4.340 0.003 0.000 0.050 222 R C 2.061 178.309 176.300 -0.085 0.000 0.437 222 R CA 0.702 56.774 56.100 -0.046 0.000 2.156 222 R CB -0.699 29.578 30.300 -0.037 0.000 0.476 222 R HN 1.404 nan 8.270 nan 0.000 0.806 223 G N 1.393 110.080 108.800 -0.189 0.000 2.374 223 G HA2 -0.310 3.651 3.960 0.003 0.000 0.322 223 G HA3 -0.310 3.651 3.960 0.003 0.000 0.322 223 G C -0.094 174.615 174.900 -0.318 0.000 0.986 223 G CA 1.342 46.312 45.100 -0.217 0.000 0.712 223 G HN 0.185 nan 8.290 nan 0.000 0.525 224 K N -1.219 118.944 120.400 -0.396 0.000 2.385 224 K HA 0.647 4.969 4.320 0.003 0.000 0.248 224 K C -0.981 175.302 176.600 -0.528 0.000 0.955 224 K CA -0.801 55.275 56.287 -0.352 0.000 0.816 224 K CB 1.755 34.174 32.500 -0.134 0.000 1.250 224 K HN 0.094 nan 8.250 nan 0.000 0.434 225 Y N -1.109 119.160 120.300 -0.051 0.000 2.630 225 Y HA 0.484 5.035 4.550 0.002 0.000 0.337 225 Y C 1.009 176.820 175.900 -0.149 0.000 1.051 225 Y CA -0.963 57.099 58.100 -0.063 0.000 1.121 225 Y CB 1.393 39.829 38.460 -0.041 0.000 1.299 225 Y HN 0.693 nan 8.280 nan 0.000 0.498 226 G N 1.808 110.653 108.800 0.075 0.000 2.370 226 G HA2 0.482 4.444 3.960 0.003 0.000 0.272 226 G HA3 0.482 4.444 3.960 0.003 0.000 0.272 226 G C -0.800 173.893 174.900 -0.345 0.000 1.208 226 G CA -0.356 44.648 45.100 -0.160 0.000 0.856 226 G HN 0.335 nan 8.290 nan 0.000 0.500 227 I N 1.817 121.922 120.570 -0.775 0.000 2.377 227 I HA 0.394 4.566 4.170 0.003 0.000 0.293 227 I C -0.825 174.720 176.117 -0.952 0.000 0.987 227 I CA -1.021 59.741 61.300 -0.897 0.000 1.185 227 I CB 1.105 38.137 38.000 -1.613 0.000 1.341 227 I HN 0.388 nan 8.210 nan 0.000 0.455 228 Y N 2.344 122.210 120.300 -0.722 0.000 2.499 228 Y HA 0.332 4.884 4.550 0.003 0.000 0.347 228 Y C 0.703 176.341 175.900 -0.438 0.000 0.987 228 Y CA -0.829 56.861 58.100 -0.683 0.000 1.044 228 Y CB 1.958 39.634 38.460 -1.307 0.000 1.245 228 Y HN 0.426 nan 8.280 nan 0.000 0.461 229 T N 2.983 117.548 114.554 0.019 0.000 2.853 229 T HA 0.044 4.396 4.350 0.003 0.000 0.298 229 T C -0.012 174.882 174.700 0.323 0.000 0.978 229 T CA -0.425 61.775 62.100 0.165 0.000 1.152 229 T CB 0.140 69.089 68.868 0.135 0.000 0.914 229 T HN 0.355 nan 8.240 nan 0.000 0.539 230 K N 3.889 124.534 120.400 0.408 0.000 2.262 230 K HA 0.180 4.502 4.320 0.003 0.000 0.288 230 K C 0.890 177.697 176.600 0.345 0.000 1.090 230 K CA -0.313 56.250 56.287 0.459 0.000 0.918 230 K CB 0.116 32.793 32.500 0.294 0.000 1.139 230 K HN 0.378 nan 8.250 nan 0.000 0.462 231 V N 3.124 123.242 119.914 0.340 0.000 2.626 231 V HA -0.226 3.895 4.120 0.003 0.000 0.252 231 V C 2.259 178.485 176.094 0.221 0.000 1.067 231 V CA 2.204 64.703 62.300 0.332 0.000 1.081 231 V CB -0.625 31.371 31.823 0.287 0.000 0.686 231 V HN 0.934 nan 8.190 nan 0.000 0.468 232 T N -0.853 113.758 114.554 0.095 0.000 2.803 232 T HA -0.188 4.164 4.350 0.003 0.000 0.269 232 T C 1.827 176.498 174.700 -0.048 0.000 1.052 232 T CA 1.446 63.555 62.100 0.015 0.000 1.136 232 T CB -0.462 68.368 68.868 -0.063 0.000 0.864 232 T HN 0.486 nan 8.240 nan 0.000 0.467 233 A N 0.200 122.914 122.820 -0.176 0.000 2.168 233 A HA 0.345 4.667 4.320 0.003 0.000 0.215 233 A C 1.281 178.483 177.584 -0.637 0.000 1.152 233 A CA 0.396 52.144 52.037 -0.481 0.000 0.716 233 A CB -0.644 17.901 19.000 -0.758 0.000 0.794 233 A HN 0.574 nan 8.150 nan 0.000 0.465 234 F N -1.421 118.607 119.950 0.130 0.000 2.724 234 F HA 0.339 4.866 4.527 -0.001 0.000 0.310 234 F C 1.235 177.214 175.800 0.298 0.000 1.107 234 F CA -0.533 57.602 58.000 0.226 0.000 1.218 234 F CB -0.136 38.960 39.000 0.160 0.000 1.042 234 F HN 0.022 nan 8.300 nan 0.000 0.540 235 L N -0.038 121.365 121.223 0.299 0.000 2.046 235 L HA -0.184 4.157 4.340 0.003 0.000 0.208 235 L C 2.409 179.419 176.870 0.233 0.000 1.077 235 L CA 1.523 56.511 54.840 0.247 0.000 0.747 235 L CB -0.399 41.754 42.059 0.158 0.000 0.896 235 L HN 0.081 nan 8.230 nan 0.000 0.432 236 K N -1.015 119.516 120.400 0.218 0.000 2.097 236 K HA -0.234 4.088 4.320 0.003 0.000 0.205 236 K C 1.954 178.695 176.600 0.235 0.000 1.050 236 K CA 1.695 58.090 56.287 0.181 0.000 0.938 236 K CB -0.270 32.320 32.500 0.151 0.000 0.718 236 K HN 0.320 nan 8.250 nan 0.000 0.442 237 W N 1.739 123.148 121.300 0.181 0.000 2.358 237 W HA -0.153 4.505 4.660 -0.002 0.000 0.303 237 W C 1.547 178.147 176.519 0.135 0.000 1.208 237 W CA 1.263 58.727 57.345 0.199 0.000 1.274 237 W CB -0.106 29.586 29.460 0.387 0.000 1.138 237 W HN -0.080 nan 8.180 nan 0.000 0.515 238 I N 0.510 121.337 120.570 0.427 0.000 2.226 238 I HA -0.315 3.857 4.170 0.003 0.000 0.245 238 I C 2.101 178.166 176.117 -0.085 0.000 1.100 238 I CA 1.725 63.122 61.300 0.162 0.000 1.374 238 I CB -0.657 37.516 38.000 0.289 0.000 1.057 238 I HN -0.111 nan 8.210 nan 0.000 0.413 239 D N 0.772 121.164 120.400 -0.014 0.000 2.104 239 D HA -0.164 4.478 4.640 0.003 0.000 0.194 239 D C 2.371 178.578 176.300 -0.156 0.000 0.994 239 D CA 1.275 55.233 54.000 -0.069 0.000 0.830 239 D CB -0.199 40.597 40.800 -0.006 0.000 0.959 239 D HN 0.265 nan 8.370 nan 0.000 0.452 240 R N 0.269 120.665 120.500 -0.174 0.000 2.075 240 R HA 0.001 4.342 4.340 0.003 0.000 0.232 240 R C 2.405 178.501 176.300 -0.340 0.000 1.126 240 R CA 1.047 57.014 56.100 -0.222 0.000 0.963 240 R CB -0.199 29.982 30.300 -0.199 0.000 0.858 240 R HN 0.042 nan 8.270 nan 0.000 0.435 241 S N 0.925 116.303 115.700 -0.537 0.000 2.399 241 S HA -0.063 4.409 4.470 0.003 0.000 0.231 241 S C 1.714 176.032 174.600 -0.469 0.000 1.022 241 S CA 1.152 59.000 58.200 -0.587 0.000 0.983 241 S CB 0.007 62.647 63.200 -0.933 0.000 0.803 241 S HN 0.277 nan 8.310 nan 0.000 0.480 242 M N 0.600 119.870 119.600 -0.550 0.000 2.561 242 M HA 0.131 4.613 4.480 0.003 0.000 0.238 242 M C 0.384 176.427 176.300 -0.428 0.000 1.131 242 M CA 0.231 54.995 55.300 -0.895 0.000 1.046 242 M CB -0.077 32.034 32.600 -0.815 0.000 1.532 242 M HN 0.134 nan 8.290 nan 0.000 0.497 243 K N -0.221 120.028 120.400 -0.252 0.000 1.882 243 K HA -0.243 4.079 4.320 0.003 0.000 0.199 243 K C 0.200 176.747 176.600 -0.089 0.000 1.562 243 K CA 1.389 57.600 56.287 -0.127 0.000 0.515 243 K CB -1.630 30.831 32.500 -0.064 0.000 0.682 243 K HN 0.451 nan 8.250 nan 0.000 0.843 244 T N 0.000 114.527 114.554 -0.044 0.000 3.816 244 T HA 0.000 4.352 4.350 0.003 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658