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 3ab1_1_A DATA FIRST_RESID 13 DATA SEQUENCE DMRDLTIIGG GPTGIFAAFQ CGMNNISCRI IESMPQLGGQ LAALYPEKHI DATA SEQUENCE YDVAGFPEVP AIDLVESLWA QAERYNPDVV LNETVTKYTK LDDGTFETRT DATA SEQUENCE NTGNVYRSRA VLIAAGLGAF EPRKLPQLGN IDHLTGSSVY YAVKSVEDFK DATA SEQUENCE GKRVVIVGGG DSALDWTVGL IKNAASVTLV HRGHEFQGHG KTAHEVERAR DATA SEQUENCE ANGTIDVYLE TEVASIEESN GVLTRVHLRS SDGSKWTVEA DRLLILIGFK DATA SEQUENCE SNLGPLARWD LELYENALVV DSHMKTSVDG LYAAGDIAYY PGKLKIIQTG DATA SEQUENCE LSEATMAVRH SLSYIKPG 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.347 176.300 0.078 0.000 2.045 13 D CA 0.000 54.033 54.000 0.055 0.000 0.868 13 D CB 0.000 40.837 40.800 0.062 0.000 0.688 14 M N 2.455 122.097 119.600 0.069 0.000 2.269 14 M HA 0.169 4.649 4.480 0.000 0.000 0.350 14 M C -0.372 175.975 176.300 0.079 0.000 1.429 14 M CA 0.588 55.936 55.300 0.080 0.000 1.063 14 M CB 0.268 32.906 32.600 0.065 0.000 1.841 14 M HN 0.226 nan 8.290 nan 0.000 0.455 15 R N 3.385 123.941 120.500 0.093 0.000 2.787 15 R HA 0.308 4.648 4.340 0.000 0.000 0.271 15 R C 0.420 176.762 176.300 0.070 0.000 0.993 15 R CA -0.685 55.460 56.100 0.074 0.000 0.993 15 R CB 0.746 31.092 30.300 0.077 0.000 1.155 15 R HN 0.693 nan 8.270 nan 0.000 0.486 16 D N 0.382 120.809 120.400 0.044 0.000 2.097 16 D HA -0.080 4.560 4.640 0.000 0.000 0.197 16 D C 0.264 176.589 176.300 0.041 0.000 0.984 16 D CA 1.460 55.484 54.000 0.040 0.000 0.826 16 D CB 0.346 41.149 40.800 0.005 0.000 0.973 16 D HN 0.034 nan 8.370 nan 0.000 0.460 17 L N 0.183 121.414 121.223 0.013 0.000 2.409 17 L HA 0.289 4.629 4.340 0.000 0.000 0.272 17 L C -0.895 175.973 176.870 -0.004 0.000 0.980 17 L CA -0.275 54.557 54.840 -0.014 0.000 0.826 17 L CB 2.426 44.451 42.059 -0.056 0.000 1.268 17 L HN -0.325 nan 8.230 nan 0.000 0.407 18 T N 6.012 120.560 114.554 -0.010 0.000 2.806 18 T HA 0.592 4.942 4.350 0.000 0.000 0.290 18 T C -0.141 174.546 174.700 -0.022 0.000 0.966 18 T CA 0.074 62.171 62.100 -0.004 0.000 1.060 18 T CB 0.385 69.269 68.868 0.028 0.000 0.927 18 T HN 0.371 nan 8.240 nan 0.000 0.485 19 I N 4.154 124.714 120.570 -0.018 0.000 2.362 19 I HA 0.399 4.569 4.170 0.000 0.000 0.289 19 I C -0.199 175.913 176.117 -0.009 0.000 0.994 19 I CA -0.625 60.670 61.300 -0.008 0.000 1.158 19 I CB 1.341 39.344 38.000 0.006 0.000 1.315 19 I HN 0.494 nan 8.210 nan 0.000 0.451 20 I N 6.444 127.015 120.570 0.002 0.000 2.291 20 I HA 0.575 4.745 4.170 0.000 0.000 0.290 20 I C 0.577 176.690 176.117 -0.007 0.000 1.050 20 I CA -0.110 61.189 61.300 -0.001 0.000 1.245 20 I CB 0.584 38.595 38.000 0.019 0.000 1.405 20 I HN 0.814 nan 8.210 nan 0.000 0.478 21 G N 3.633 112.427 108.800 -0.009 0.000 3.055 21 G HA2 0.076 4.036 3.960 0.000 0.000 0.685 21 G HA3 0.076 4.036 3.960 0.000 0.000 0.685 21 G C -0.081 174.829 174.900 0.016 0.000 1.212 21 G CA -0.506 44.594 45.100 0.001 0.000 0.822 21 G HN 0.888 nan 8.290 nan 0.000 0.610 22 G N 0.533 109.342 108.800 0.015 0.000 4.044 22 G HA2 0.684 4.644 3.960 0.000 0.000 0.297 22 G HA3 0.684 4.644 3.960 0.000 0.000 0.297 22 G C 0.890 175.803 174.900 0.022 0.000 1.101 22 G CA 0.986 46.094 45.100 0.013 0.000 0.884 22 G HN 1.340 nan 8.290 nan 0.000 0.538 23 G N 0.801 109.627 108.800 0.044 0.000 2.570 23 G HA2 0.414 4.374 3.960 0.000 0.000 0.276 23 G HA3 0.414 4.374 3.960 0.000 0.000 0.276 23 G C -0.417 174.518 174.900 0.060 0.000 1.346 23 G CA -0.682 44.446 45.100 0.047 0.000 1.034 23 G HN -0.005 nan 8.290 nan 0.000 0.512 24 P HA -0.108 nan 4.420 nan 0.000 0.218 24 P C 1.756 179.126 177.300 0.117 0.000 1.148 24 P CA 1.679 64.813 63.100 0.057 0.000 0.822 24 P CB -0.087 31.618 31.700 0.007 0.000 0.784 25 T N -0.353 114.267 114.554 0.111 0.000 2.701 25 T HA -0.065 4.285 4.350 0.000 0.000 0.263 25 T C 2.167 176.961 174.700 0.157 0.000 1.040 25 T CA 1.870 64.057 62.100 0.145 0.000 1.147 25 T CB -1.233 67.699 68.868 0.107 0.000 0.865 25 T HN 0.196 nan 8.240 nan 0.000 0.426 26 G N 1.137 110.006 108.800 0.116 0.000 2.422 26 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 26 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 26 G C 1.549 176.538 174.900 0.148 0.000 1.146 26 G CA 0.462 45.624 45.100 0.103 0.000 0.769 26 G HN 0.477 nan 8.290 nan 0.000 0.547 27 I N -0.436 120.249 120.570 0.191 0.000 2.142 27 I HA -0.132 4.038 4.170 0.000 0.000 0.240 27 I C 2.411 178.722 176.117 0.322 0.000 1.078 27 I CA 1.049 62.514 61.300 0.276 0.000 1.343 27 I CB -0.312 37.860 38.000 0.287 0.000 1.046 27 I HN 0.127 nan 8.210 nan 0.000 0.405 28 F N 1.847 121.885 119.950 0.146 0.000 2.171 28 F HA -0.206 4.321 4.527 0.000 0.000 0.300 28 F C 2.463 178.385 175.800 0.204 0.000 1.090 28 F CA 1.124 59.232 58.000 0.180 0.000 1.293 28 F CB -0.564 38.509 39.000 0.121 0.000 1.013 28 F HN 0.014 nan 8.300 nan 0.000 0.486 29 A N 0.101 122.987 122.820 0.109 0.000 1.940 29 A HA -0.083 4.237 4.320 0.000 0.000 0.219 29 A C 2.434 179.979 177.584 -0.065 0.000 1.176 29 A CA 1.875 53.890 52.037 -0.037 0.000 0.631 29 A CB -1.466 17.541 19.000 0.011 0.000 0.814 29 A HN 0.450 nan 8.150 nan 0.000 0.446 30 A N -1.202 121.643 122.820 0.042 0.000 1.929 30 A HA 0.047 4.367 4.320 0.000 0.000 0.216 30 A C 1.999 179.581 177.584 -0.004 0.000 1.176 30 A CA 1.437 53.499 52.037 0.043 0.000 0.628 30 A CB -0.669 18.425 19.000 0.156 0.000 0.816 30 A HN 0.764 nan 8.150 nan 0.000 0.444 31 F N 0.803 120.697 119.950 -0.094 0.000 2.134 31 F HA -0.205 4.322 4.527 0.000 0.000 0.299 31 F C 2.333 177.908 175.800 -0.375 0.000 1.097 31 F CA 2.127 60.033 58.000 -0.157 0.000 1.264 31 F CB -0.268 38.694 39.000 -0.063 0.000 1.001 31 F HN 0.193 nan 8.300 nan 0.000 0.479 32 Q N 0.145 119.558 119.800 -0.646 0.000 2.135 32 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 32 Q C 2.605 178.253 176.000 -0.587 0.000 0.981 32 Q CA 1.824 57.194 55.803 -0.723 0.000 0.856 32 Q CB -1.365 27.072 28.738 -0.501 0.000 0.902 32 Q HN 0.537 nan 8.270 nan 0.000 0.425 33 C N -0.094 118.950 119.300 -0.426 0.000 2.436 33 C HA -0.100 4.360 4.460 0.000 0.000 0.277 33 C C 2.731 177.455 174.990 -0.444 0.000 1.241 33 C CA 0.812 59.628 59.018 -0.337 0.000 1.721 33 C CB -1.429 26.191 27.740 -0.201 0.000 2.043 33 C HN 0.698 nan 8.230 nan 0.000 0.472 34 G N 0.257 108.689 108.800 -0.614 0.000 2.514 34 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 34 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 34 G C 1.542 175.736 174.900 -1.176 0.000 1.198 34 G CA 1.461 45.962 45.100 -0.999 0.000 0.780 34 G HN 0.466 nan 8.290 nan 0.000 0.565 35 M N 0.839 119.611 119.600 -1.380 0.000 2.143 35 M HA -0.085 4.395 4.480 0.000 0.000 0.258 35 M C 1.599 177.605 176.300 -0.491 0.000 1.071 35 M CA 1.488 56.256 55.300 -0.888 0.000 1.088 35 M CB -0.204 31.801 32.600 -0.992 0.000 1.360 35 M HN 0.172 nan 8.290 nan 0.000 0.404 36 N N 0.096 118.524 118.700 -0.452 0.000 2.268 36 N HA 0.058 4.798 4.740 0.000 0.000 0.204 36 N C -0.448 174.933 175.510 -0.216 0.000 1.124 36 N CA 0.149 53.030 53.050 -0.283 0.000 0.838 36 N CB -0.088 38.243 38.487 -0.261 0.000 0.994 36 N HN 0.407 nan 8.380 nan 0.000 0.489 37 N N 0.850 119.412 118.700 -0.231 0.000 2.738 37 N HA -0.165 4.576 4.740 0.000 0.000 0.249 37 N C -1.027 174.413 175.510 -0.117 0.000 1.047 37 N CA 0.581 53.545 53.050 -0.144 0.000 0.707 37 N CB -1.251 37.181 38.487 -0.092 0.000 0.937 37 N HN 0.514 nan 8.380 nan 0.000 0.545 38 I N -3.585 116.900 120.570 -0.142 0.000 2.608 38 I HA 0.647 4.818 4.170 0.000 0.000 0.295 38 I C 0.412 176.481 176.117 -0.080 0.000 1.049 38 I CA -1.090 60.152 61.300 -0.097 0.000 1.063 38 I CB 2.256 40.197 38.000 -0.098 0.000 1.248 38 I HN 0.056 nan 8.210 nan 0.000 0.424 39 S N 4.169 119.847 115.700 -0.036 0.000 2.601 39 S HA 0.746 5.216 4.470 0.000 0.000 0.271 39 S C -0.016 174.580 174.600 -0.006 0.000 1.305 39 S CA -0.371 57.824 58.200 -0.009 0.000 1.022 39 S CB 1.186 64.395 63.200 0.015 0.000 0.940 39 S HN 1.170 nan 8.310 nan 0.000 0.525 40 C N 1.170 120.477 119.300 0.011 0.000 3.318 40 C HA 0.946 5.406 4.460 0.000 0.000 0.322 40 C C -0.981 174.034 174.990 0.041 0.000 1.398 40 C CA -1.166 57.861 59.018 0.015 0.000 1.339 40 C CB 0.905 28.640 27.740 -0.008 0.000 1.668 40 C HN 1.328 nan 8.230 nan 0.000 0.462 41 R N 1.078 121.598 120.500 0.033 0.000 2.744 41 R HA 0.854 5.194 4.340 0.000 0.000 0.279 41 R C -1.702 174.600 176.300 0.004 0.000 0.977 41 R CA -0.756 55.361 56.100 0.029 0.000 0.906 41 R CB 1.322 31.630 30.300 0.013 0.000 1.197 41 R HN 0.781 nan 8.270 nan 0.000 0.463 42 I N 3.573 124.150 120.570 0.012 0.000 2.321 42 I HA 0.314 4.484 4.170 0.000 0.000 0.291 42 I C -0.162 175.912 176.117 -0.072 0.000 0.998 42 I CA -0.850 60.445 61.300 -0.007 0.000 1.227 42 I CB 1.529 39.550 38.000 0.035 0.000 1.368 42 I HN 0.467 nan 8.210 nan 0.000 0.466 43 I N 6.003 126.512 120.570 -0.103 0.000 2.307 43 I HA 0.263 4.434 4.170 0.000 0.000 0.289 43 I C -0.117 175.956 176.117 -0.072 0.000 1.021 43 I CA -0.365 60.849 61.300 -0.143 0.000 1.224 43 I CB 1.153 39.020 38.000 -0.221 0.000 1.376 43 I HN 0.532 nan 8.210 nan 0.000 0.470 44 E N 4.360 124.523 120.200 -0.062 0.000 2.187 44 E HA 0.250 4.600 4.350 0.000 0.000 0.268 44 E C 0.454 177.042 176.600 -0.019 0.000 0.896 44 E CA -0.494 55.885 56.400 -0.036 0.000 0.766 44 E CB 1.976 31.646 29.700 -0.051 0.000 1.142 44 E HN 0.435 nan 8.360 nan 0.000 0.408 45 S N 4.651 120.354 115.700 0.005 0.000 2.406 45 S HA 0.054 4.524 4.470 0.000 0.000 0.228 45 S C 0.889 175.503 174.600 0.023 0.000 1.020 45 S CA 0.443 58.656 58.200 0.022 0.000 0.965 45 S CB -0.065 63.156 63.200 0.034 0.000 0.798 45 S HN 0.571 nan 8.310 nan 0.000 0.488 46 M N 1.094 120.702 119.600 0.013 0.000 2.245 46 M HA 0.326 4.806 4.480 0.000 0.000 0.292 46 M C -1.918 174.351 176.300 -0.053 0.000 1.176 46 M CA -2.252 53.032 55.300 -0.028 0.000 1.035 46 M CB -0.481 32.068 32.600 -0.085 0.000 1.440 46 M HN -0.105 nan 8.290 nan 0.000 0.494 47 P HA -0.026 nan 4.420 nan 0.000 0.237 47 P C -0.547 176.695 177.300 -0.096 0.000 1.178 47 P CA 0.748 63.809 63.100 -0.065 0.000 0.766 47 P CB 0.192 31.860 31.700 -0.054 0.000 0.876 48 Q N -1.545 118.179 119.800 -0.126 0.000 2.456 48 Q HA 0.467 4.808 4.340 0.000 0.000 0.283 48 Q C -1.123 174.773 176.000 -0.174 0.000 1.084 48 Q CA -1.059 54.648 55.803 -0.161 0.000 0.801 48 Q CB 0.947 29.587 28.738 -0.163 0.000 1.434 48 Q HN -0.133 nan 8.270 nan 0.000 0.419 49 L N 0.294 121.384 121.223 -0.222 0.000 2.456 49 L HA 0.574 4.914 4.340 0.000 0.000 0.257 49 L C 0.965 177.736 176.870 -0.164 0.000 1.162 49 L CA 0.601 55.321 54.840 -0.201 0.000 0.808 49 L CB 0.846 42.723 42.059 -0.304 0.000 1.136 49 L HN 1.157 nan 8.230 nan 0.000 0.466 50 G N -0.190 108.547 108.800 -0.105 0.000 2.318 50 G HA2 0.043 4.004 3.960 0.000 0.000 0.172 50 G HA3 0.043 4.004 3.960 0.000 0.000 0.172 50 G C 0.591 175.450 174.900 -0.068 0.000 1.002 50 G CA -0.036 45.006 45.100 -0.097 0.000 0.697 50 G HN 1.272 nan 8.290 nan 0.000 0.483 51 G N 0.593 109.389 108.800 -0.007 0.000 2.614 51 G HA2 -0.375 3.585 3.960 0.000 0.000 0.303 51 G HA3 -0.375 3.585 3.960 0.000 0.000 0.303 51 G C 1.038 176.052 174.900 0.191 0.000 1.270 51 G CA 1.450 46.645 45.100 0.158 0.000 0.988 51 G HN 1.061 nan 8.290 nan 0.000 0.551 52 Q N -0.467 119.521 119.800 0.314 0.000 2.170 52 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 52 Q C 2.915 178.877 176.000 -0.063 0.000 0.976 52 Q CA 1.566 57.552 55.803 0.304 0.000 0.858 52 Q CB -0.158 28.767 28.738 0.311 0.000 0.907 52 Q HN 0.464 nan 8.270 nan 0.000 0.433 53 L N 0.075 121.140 121.223 -0.264 0.000 2.056 53 L HA -0.138 4.202 4.340 0.000 0.000 0.207 53 L C 2.280 178.834 176.870 -0.526 0.000 1.078 53 L CA 1.790 56.210 54.840 -0.701 0.000 0.749 53 L CB -0.673 41.121 42.059 -0.442 0.000 0.901 53 L HN 0.141 nan 8.230 nan 0.000 0.433 54 A N -1.201 121.425 122.820 -0.323 0.000 1.970 54 A HA 0.147 4.467 4.320 0.000 0.000 0.216 54 A C 2.385 179.798 177.584 -0.284 0.000 1.170 54 A CA 1.250 53.125 52.037 -0.270 0.000 0.645 54 A CB -0.562 18.299 19.000 -0.231 0.000 0.816 54 A HN 0.339 nan 8.150 nan 0.000 0.447 55 A N -0.220 122.376 122.820 -0.373 0.000 1.862 55 A HA 0.236 4.556 4.320 0.000 0.000 0.211 55 A C 2.009 179.478 177.584 -0.192 0.000 1.220 55 A CA 1.190 52.951 52.037 -0.461 0.000 0.616 55 A CB -0.463 17.876 19.000 -1.101 0.000 0.878 55 A HN 0.392 nan 8.150 nan 0.000 0.453 56 L N -1.980 119.215 121.223 -0.046 0.000 2.307 56 L HA 0.089 4.429 4.340 0.000 0.000 0.211 56 L C 1.061 178.103 176.870 0.288 0.000 1.099 56 L CA 0.840 55.802 54.840 0.204 0.000 0.816 56 L CB -0.132 42.152 42.059 0.375 0.000 0.952 56 L HN 0.746 nan 8.230 nan 0.000 0.455 57 Y N -3.883 116.438 120.300 0.035 0.000 2.810 57 Y HA 0.401 4.951 4.550 0.000 0.000 0.255 57 Y C -2.191 173.723 175.900 0.022 0.000 0.979 57 Y CA -1.667 56.457 58.100 0.040 0.000 1.106 57 Y CB -0.893 37.603 38.460 0.060 0.000 1.209 57 Y HN -0.166 nan 8.280 nan 0.000 0.646 58 P HA -0.220 nan 4.420 nan 0.000 0.217 58 P C 0.654 177.945 177.300 -0.016 0.000 1.148 58 P CA 1.873 64.905 63.100 -0.114 0.000 0.834 58 P CB 0.468 32.114 31.700 -0.090 0.000 0.783 59 E N -1.155 119.081 120.200 0.059 0.000 2.452 59 E HA 0.037 4.387 4.350 0.000 0.000 0.197 59 E C 0.300 177.016 176.600 0.193 0.000 1.022 59 E CA 0.011 56.471 56.400 0.099 0.000 0.890 59 E CB 0.192 29.933 29.700 0.069 0.000 0.918 59 E HN 0.231 nan 8.360 nan 0.000 0.496 60 K N 1.413 121.951 120.400 0.229 0.000 2.350 60 K HA 0.159 4.480 4.320 0.000 0.000 0.279 60 K C -0.187 176.626 176.600 0.355 0.000 1.027 60 K CA 0.124 56.574 56.287 0.272 0.000 0.969 60 K CB 0.294 32.961 32.500 0.278 0.000 0.954 60 K HN 0.220 nan 8.250 nan 0.000 0.474 61 H N 2.471 121.607 119.070 0.110 0.000 2.767 61 H HA 0.198 4.754 4.556 0.000 0.000 0.316 61 H C 0.236 175.556 175.328 -0.014 0.000 1.059 61 H CA -0.426 55.610 56.048 -0.021 0.000 1.461 61 H CB 0.618 30.324 29.762 -0.094 0.000 1.475 61 H HN 0.299 nan 8.280 nan 0.000 0.531 62 I N 3.457 124.020 120.570 -0.011 0.000 2.396 62 I HA -0.030 4.140 4.170 0.000 0.000 0.292 62 I C -0.116 175.906 176.117 -0.158 0.000 0.999 62 I CA -0.097 61.222 61.300 0.033 0.000 1.310 62 I CB 0.921 38.949 38.000 0.047 0.000 1.404 62 I HN 0.679 nan 8.210 nan 0.000 0.496 63 Y N 1.467 121.814 120.300 0.078 0.000 2.467 63 Y HA 0.017 4.567 4.550 0.000 0.000 0.259 63 Y C 1.238 177.177 175.900 0.065 0.000 1.084 63 Y CA -0.390 57.755 58.100 0.075 0.000 1.275 63 Y CB 0.281 38.781 38.460 0.067 0.000 1.208 63 Y HN 0.600 nan 8.280 nan 0.000 0.511 64 D N -0.281 120.232 120.400 0.187 0.000 2.525 64 D HA 0.137 4.778 4.640 0.000 0.000 0.229 64 D C -0.379 175.971 176.300 0.084 0.000 1.202 64 D CA 0.238 54.312 54.000 0.124 0.000 0.828 64 D CB -0.282 40.579 40.800 0.102 0.000 1.008 64 D HN -0.057 nan 8.370 nan 0.000 0.493 65 V N 1.020 120.982 119.914 0.079 0.000 2.394 65 V HA 0.587 4.707 4.120 0.000 0.000 0.282 65 V C 0.717 176.899 176.094 0.146 0.000 1.031 65 V CA -1.358 60.979 62.300 0.060 0.000 0.881 65 V CB 1.143 32.937 31.823 -0.049 0.000 0.982 65 V HN 0.378 nan 8.190 nan 0.000 0.451 66 A N 3.969 126.859 122.820 0.117 0.000 2.548 66 A HA 0.476 4.796 4.320 0.000 0.000 0.247 66 A C 1.553 179.217 177.584 0.132 0.000 1.067 66 A CA 0.774 52.873 52.037 0.104 0.000 0.757 66 A CB -0.625 18.410 19.000 0.058 0.000 0.996 66 A HN 2.215 nan 8.150 nan 0.000 0.504 67 G N 1.140 109.969 108.800 0.047 0.000 2.179 67 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 67 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 67 G C -0.045 174.709 174.900 -0.243 0.000 0.977 67 G CA 0.548 45.592 45.100 -0.092 0.000 0.641 67 G HN 0.795 nan 8.290 nan 0.000 0.533 68 F N 0.966 120.888 119.950 -0.046 0.000 2.307 68 F HA 0.446 4.973 4.527 0.000 0.000 0.369 68 F C -0.716 175.043 175.800 -0.069 0.000 1.076 68 F CA -2.025 55.934 58.000 -0.068 0.000 1.149 68 F CB 1.793 40.742 39.000 -0.084 0.000 1.410 68 F HN -0.132 nan 8.300 nan 0.000 0.481 69 P HA -0.192 nan 4.420 nan 0.000 0.215 69 P C -0.312 176.979 177.300 -0.014 0.000 1.157 69 P CA 1.308 64.434 63.100 0.043 0.000 0.874 69 P CB 0.355 32.066 31.700 0.018 0.000 0.790 70 E N -1.076 119.049 120.200 -0.124 0.000 2.404 70 E HA 0.399 4.750 4.350 0.000 0.000 0.298 70 E C -2.105 174.282 176.600 -0.355 0.000 0.908 70 E CA -0.527 55.622 56.400 -0.419 0.000 0.808 70 E CB 1.457 30.979 29.700 -0.298 0.000 1.380 70 E HN -0.243 nan 8.360 nan 0.000 0.392 71 V N 5.346 125.036 119.914 -0.374 0.000 2.686 71 V HA 0.548 4.668 4.120 0.000 0.000 0.306 71 V C -2.670 173.246 176.094 -0.296 0.000 1.065 71 V CA -2.289 59.847 62.300 -0.273 0.000 0.894 71 V CB 2.344 34.114 31.823 -0.089 0.000 1.004 71 V HN 0.570 nan 8.190 nan 0.000 0.424 72 P HA 0.222 nan 4.420 nan 0.000 0.271 72 P C 0.564 177.815 177.300 -0.083 0.000 1.220 72 P CA 0.326 63.365 63.100 -0.102 0.000 0.768 72 P CB 1.188 32.849 31.700 -0.065 0.000 0.848 73 A N 4.967 127.769 122.820 -0.031 0.000 1.915 73 A HA -0.239 4.081 4.320 0.000 0.000 0.220 73 A C 1.974 179.451 177.584 -0.178 0.000 1.198 73 A CA 1.636 53.595 52.037 -0.131 0.000 0.647 73 A CB -1.471 17.340 19.000 -0.315 0.000 0.825 73 A HN 0.560 nan 8.150 nan 0.000 0.456 74 I N 0.010 120.493 120.570 -0.146 0.000 2.394 74 I HA -0.161 4.010 4.170 0.000 0.000 0.251 74 I C 1.311 177.372 176.117 -0.092 0.000 1.136 74 I CA 1.689 62.914 61.300 -0.126 0.000 1.425 74 I CB -1.076 36.864 38.000 -0.101 0.000 1.079 74 I HN 0.291 nan 8.210 nan 0.000 0.425 75 D N 0.213 120.562 120.400 -0.087 0.000 2.144 75 D HA -0.166 4.474 4.640 0.000 0.000 0.200 75 D C 2.029 178.275 176.300 -0.091 0.000 0.978 75 D CA 0.729 54.690 54.000 -0.065 0.000 0.833 75 D CB -0.179 40.586 40.800 -0.059 0.000 0.961 75 D HN 0.230 nan 8.370 nan 0.000 0.470 76 L N 0.609 121.725 121.223 -0.178 0.000 2.027 76 L HA -0.130 4.211 4.340 0.000 0.000 0.206 76 L C 2.187 178.950 176.870 -0.177 0.000 1.074 76 L CA 1.303 55.962 54.840 -0.300 0.000 0.745 76 L CB -0.631 41.184 42.059 -0.407 0.000 0.898 76 L HN -0.127 nan 8.230 nan 0.000 0.433 77 V N 0.105 119.943 119.914 -0.126 0.000 2.278 77 V HA -0.390 3.730 4.120 0.000 0.000 0.251 77 V C 2.584 178.700 176.094 0.038 0.000 1.062 77 V CA 2.374 64.643 62.300 -0.052 0.000 1.038 77 V CB -0.818 30.957 31.823 -0.081 0.000 0.646 77 V HN 0.542 nan 8.190 nan 0.000 0.447 78 E N -0.265 119.952 120.200 0.028 0.000 2.077 78 E HA -0.171 4.179 4.350 0.000 0.000 0.193 78 E C 2.446 179.110 176.600 0.106 0.000 0.989 78 E CA 1.461 57.922 56.400 0.101 0.000 0.800 78 E CB -0.218 29.516 29.700 0.057 0.000 0.746 78 E HN 0.533 nan 8.360 nan 0.000 0.452 79 S N 0.812 116.538 115.700 0.045 0.000 2.356 79 S HA -0.126 4.344 4.470 0.000 0.000 0.223 79 S C 1.988 176.608 174.600 0.034 0.000 1.032 79 S CA 0.853 59.084 58.200 0.051 0.000 1.005 79 S CB -0.151 63.102 63.200 0.089 0.000 0.867 79 S HN 0.182 nan 8.310 nan 0.000 0.449 80 L N 0.164 121.403 121.223 0.026 0.000 2.056 80 L HA -0.100 4.240 4.340 0.000 0.000 0.207 80 L C 2.391 179.346 176.870 0.141 0.000 1.078 80 L CA 1.210 56.083 54.840 0.056 0.000 0.749 80 L CB -0.471 41.619 42.059 0.052 0.000 0.901 80 L HN 0.555 nan 8.230 nan 0.000 0.433 81 W N 1.273 122.581 121.300 0.013 0.000 2.379 81 W HA -0.214 4.446 4.660 0.000 0.000 0.307 81 W C 2.403 178.947 176.519 0.041 0.000 1.200 81 W CA 1.408 58.773 57.345 0.034 0.000 1.297 81 W CB -0.007 29.460 29.460 0.013 0.000 1.140 81 W HN 0.164 nan 8.180 nan 0.000 0.507 82 A N 0.867 123.570 122.820 -0.196 0.000 1.908 82 A HA -0.339 3.982 4.320 0.000 0.000 0.218 82 A C 2.007 179.431 177.584 -0.267 0.000 1.181 82 A CA 2.184 54.057 52.037 -0.274 0.000 0.627 82 A CB -1.356 17.595 19.000 -0.082 0.000 0.818 82 A HN 0.588 nan 8.150 nan 0.000 0.445 83 Q N -0.771 118.928 119.800 -0.168 0.000 2.096 83 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 83 Q C 2.119 178.106 176.000 -0.022 0.000 0.982 83 Q CA 1.828 57.539 55.803 -0.154 0.000 0.850 83 Q CB -0.307 28.277 28.738 -0.257 0.000 0.901 83 Q HN 0.637 nan 8.270 nan 0.000 0.422 84 A N 0.818 123.602 122.820 -0.060 0.000 1.975 84 A HA -0.150 4.170 4.320 0.000 0.000 0.215 84 A C 1.734 179.173 177.584 -0.242 0.000 1.170 84 A CA 1.117 53.193 52.037 0.065 0.000 0.656 84 A CB -0.465 18.600 19.000 0.108 0.000 0.821 84 A HN 0.673 nan 8.150 nan 0.000 0.449 85 E N 0.330 120.068 120.200 -0.771 0.000 2.204 85 E HA -0.233 4.117 4.350 0.000 0.000 0.194 85 E C 1.966 178.352 176.600 -0.357 0.000 0.989 85 E CA 0.965 56.885 56.400 -0.800 0.000 0.824 85 E CB -0.496 28.553 29.700 -1.083 0.000 0.756 85 E HN 0.577 nan 8.360 nan 0.000 0.477 86 R N 0.256 120.549 120.500 -0.345 0.000 2.165 86 R HA -0.241 4.099 4.340 0.000 0.000 0.254 86 R C 1.007 177.063 176.300 -0.407 0.000 1.153 86 R CA 2.068 57.927 56.100 -0.402 0.000 0.971 86 R CB -0.426 29.528 30.300 -0.577 0.000 0.878 86 R HN 0.372 nan 8.270 nan 0.000 0.449 87 Y N 0.236 120.490 120.300 -0.077 0.000 2.471 87 Y HA 0.141 4.691 4.550 0.000 0.000 0.286 87 Y C 0.391 176.266 175.900 -0.041 0.000 1.188 87 Y CA 0.073 58.141 58.100 -0.055 0.000 1.286 87 Y CB -0.283 38.141 38.460 -0.060 0.000 1.072 87 Y HN 0.208 nan 8.280 nan 0.000 0.517 88 N N 1.115 119.839 118.700 0.040 0.000 2.686 88 N HA -0.143 4.598 4.740 0.000 0.000 0.261 88 N C -2.812 172.762 175.510 0.108 0.000 1.001 88 N CA 0.025 53.112 53.050 0.061 0.000 0.764 88 N CB -0.338 38.176 38.487 0.046 0.000 0.898 88 N HN 0.180 nan 8.380 nan 0.000 0.544 89 P HA 0.203 nan 4.420 nan 0.000 0.274 89 P C -0.626 176.777 177.300 0.172 0.000 1.231 89 P CA -0.074 63.116 63.100 0.149 0.000 0.790 89 P CB 0.606 32.414 31.700 0.180 0.000 0.951 90 D N 0.814 121.289 120.400 0.124 0.000 2.425 90 D HA 0.165 4.806 4.640 0.000 0.000 0.247 90 D C -0.135 176.224 176.300 0.098 0.000 1.147 90 D CA 0.244 54.310 54.000 0.110 0.000 0.879 90 D CB 0.602 41.457 40.800 0.091 0.000 1.179 90 D HN 0.002 nan 8.370 nan 0.000 0.456 91 V N 2.929 122.894 119.914 0.084 0.000 2.409 91 V HA 0.241 4.361 4.120 0.000 0.000 0.291 91 V C 0.119 176.207 176.094 -0.010 0.000 1.020 91 V CA -0.846 61.468 62.300 0.023 0.000 0.848 91 V CB 1.944 33.753 31.823 -0.023 0.000 0.990 91 V HN 0.230 nan 8.190 nan 0.000 0.430 92 V N 6.840 126.725 119.914 -0.049 0.000 2.328 92 V HA 0.472 4.592 4.120 0.000 0.000 0.278 92 V C 0.003 176.064 176.094 -0.056 0.000 1.021 92 V CA -0.349 61.921 62.300 -0.050 0.000 0.838 92 V CB 1.240 32.988 31.823 -0.125 0.000 0.999 92 V HN 0.632 nan 8.190 nan 0.000 0.447 93 L N 3.825 125.026 121.223 -0.036 0.000 2.387 93 L HA 0.538 4.878 4.340 0.000 0.000 0.266 93 L C 0.824 177.687 176.870 -0.011 0.000 1.059 93 L CA -0.755 54.061 54.840 -0.041 0.000 0.801 93 L CB 0.795 42.819 42.059 -0.058 0.000 1.223 93 L HN 0.763 nan 8.230 nan 0.000 0.456 94 N N 0.077 118.771 118.700 -0.009 0.000 2.735 94 N HA -0.194 4.546 4.740 0.000 0.000 0.248 94 N C -1.139 174.389 175.510 0.031 0.000 1.083 94 N CA 0.653 53.710 53.050 0.011 0.000 0.703 94 N CB -0.946 37.549 38.487 0.014 0.000 1.005 94 N HN 0.596 nan 8.380 nan 0.000 0.550 95 E N -0.376 119.840 120.200 0.027 0.000 2.278 95 E HA 0.299 4.649 4.350 0.000 0.000 0.272 95 E C -1.037 175.586 176.600 0.040 0.000 0.890 95 E CA -0.609 55.821 56.400 0.051 0.000 0.770 95 E CB 1.686 31.432 29.700 0.077 0.000 1.212 95 E HN 0.002 nan 8.360 nan 0.000 0.415 96 T N 1.785 116.374 114.554 0.058 0.000 2.749 96 T HA 0.237 4.587 4.350 0.000 0.000 0.287 96 T C 0.061 174.815 174.700 0.089 0.000 0.970 96 T CA -0.590 61.541 62.100 0.051 0.000 0.980 96 T CB 0.939 69.832 68.868 0.041 0.000 0.924 96 T HN 0.120 nan 8.240 nan 0.000 0.456 97 V N 4.586 124.556 119.914 0.093 0.000 2.521 97 V HA 0.194 4.314 4.120 0.000 0.000 0.286 97 V C 1.595 177.820 176.094 0.218 0.000 1.034 97 V CA 0.231 62.645 62.300 0.189 0.000 1.045 97 V CB 0.573 32.532 31.823 0.225 0.000 0.974 97 V HN 1.170 nan 8.190 nan 0.000 0.480 98 T N 1.034 115.776 114.554 0.314 0.000 2.955 98 T HA 0.312 4.662 4.350 0.000 0.000 0.251 98 T C 0.363 175.429 174.700 0.610 0.000 1.002 98 T CA -0.069 62.226 62.100 0.324 0.000 0.970 98 T CB 0.510 69.502 68.868 0.207 0.000 1.091 98 T HN 0.506 nan 8.240 nan 0.000 0.495 99 K N -0.040 120.719 120.400 0.597 0.000 2.548 99 K HA 0.532 4.852 4.320 0.000 0.000 0.282 99 K C -2.098 174.602 176.600 0.166 0.000 1.006 99 K CA -1.080 55.436 56.287 0.383 0.000 0.892 99 K CB 2.148 34.726 32.500 0.130 0.000 1.499 99 K HN 0.275 nan 8.250 nan 0.000 0.433 100 Y N -2.204 117.838 120.300 -0.431 0.000 2.644 100 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 100 Y C -1.525 174.231 175.900 -0.240 0.000 1.119 100 Y CA -0.760 57.161 58.100 -0.300 0.000 1.060 100 Y CB 2.014 40.204 38.460 -0.450 0.000 1.294 100 Y HN 0.383 nan 8.280 nan 0.000 0.472 101 T N 1.741 116.190 114.554 -0.175 0.000 3.032 101 T HA 0.326 4.676 4.350 0.000 0.000 0.312 101 T C -1.420 173.204 174.700 -0.128 0.000 1.078 101 T CA -0.971 60.951 62.100 -0.297 0.000 1.028 101 T CB 1.633 70.377 68.868 -0.207 0.000 1.091 101 T HN 0.740 nan 8.240 nan 0.000 0.457 102 K N 3.474 123.738 120.400 -0.227 0.000 2.258 102 K HA 0.532 4.852 4.320 0.000 0.000 0.284 102 K C -0.409 176.035 176.600 -0.260 0.000 1.051 102 K CA -0.567 55.465 56.287 -0.425 0.000 0.923 102 K CB 0.372 32.612 32.500 -0.432 0.000 1.046 102 K HN 0.494 nan 8.250 nan 0.000 0.474 103 L N 2.975 124.059 121.223 -0.231 0.000 2.431 103 L HA 0.163 4.503 4.340 0.000 0.000 0.260 103 L C 1.091 177.897 176.870 -0.106 0.000 1.098 103 L CA -0.919 53.843 54.840 -0.130 0.000 0.800 103 L CB 0.699 42.708 42.059 -0.083 0.000 1.210 103 L HN 0.706 nan 8.230 nan 0.000 0.465 104 D N 0.733 121.089 120.400 -0.072 0.000 2.220 104 D HA -0.210 4.430 4.640 0.000 0.000 0.198 104 D C 1.211 177.482 176.300 -0.047 0.000 1.001 104 D CA 1.641 55.609 54.000 -0.053 0.000 0.875 104 D CB -0.141 40.635 40.800 -0.040 0.000 0.921 104 D HN 0.644 nan 8.370 nan 0.000 0.454 105 D N -1.754 118.618 120.400 -0.048 0.000 2.339 105 D HA 0.132 4.772 4.640 0.000 0.000 0.217 105 D C 1.582 177.856 176.300 -0.043 0.000 1.050 105 D CA 0.815 54.791 54.000 -0.040 0.000 0.856 105 D CB 0.028 40.811 40.800 -0.029 0.000 0.922 105 D HN 0.244 nan 8.370 nan 0.000 0.518 106 G N 0.294 109.062 108.800 -0.054 0.000 2.217 106 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 106 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 106 G C 0.647 175.548 174.900 0.001 0.000 0.990 106 G CA 0.576 45.668 45.100 -0.013 0.000 0.627 106 G HN 0.762 nan 8.290 nan 0.000 0.522 107 T N -1.245 113.307 114.554 -0.003 0.000 2.726 107 T HA 0.648 4.998 4.350 0.000 0.000 0.294 107 T C 0.052 174.722 174.700 -0.050 0.000 1.013 107 T CA -0.091 62.081 62.100 0.120 0.000 0.996 107 T CB 1.376 70.312 68.868 0.114 0.000 1.016 107 T HN 0.428 nan 8.240 nan 0.000 0.529 108 F N -0.419 119.607 119.950 0.125 0.000 2.563 108 F HA 0.522 5.050 4.527 0.000 0.000 0.316 108 F C 0.422 176.289 175.800 0.112 0.000 1.076 108 F CA -0.960 57.116 58.000 0.127 0.000 0.921 108 F CB 2.419 41.502 39.000 0.137 0.000 1.209 108 F HN 0.600 nan 8.300 nan 0.000 0.462 109 E N 1.210 121.577 120.200 0.278 0.000 2.216 109 E HA 0.352 4.702 4.350 0.000 0.000 0.260 109 E C -1.204 175.540 176.600 0.240 0.000 0.880 109 E CA -0.731 55.793 56.400 0.205 0.000 0.765 109 E CB 2.084 31.843 29.700 0.097 0.000 1.174 109 E HN 0.604 nan 8.360 nan 0.000 0.417 110 T N 0.787 115.508 114.554 0.279 0.000 2.823 110 T HA 0.515 4.865 4.350 0.000 0.000 0.279 110 T C -0.099 174.790 174.700 0.315 0.000 0.998 110 T CA -0.951 61.331 62.100 0.303 0.000 0.994 110 T CB 1.879 70.934 68.868 0.312 0.000 0.960 110 T HN 0.280 nan 8.240 nan 0.000 0.448 111 R N 1.831 122.498 120.500 0.278 0.000 2.514 111 R HA 0.587 4.927 4.340 0.000 0.000 0.301 111 R C 0.020 176.483 176.300 0.272 0.000 0.962 111 R CA -0.530 55.716 56.100 0.242 0.000 0.882 111 R CB 1.384 31.776 30.300 0.153 0.000 1.143 111 R HN 0.985 nan 8.270 nan 0.000 0.452 112 T N -0.200 114.516 114.554 0.270 0.000 2.936 112 T HA 0.124 4.474 4.350 0.000 0.000 0.282 112 T C 1.219 176.015 174.700 0.161 0.000 1.003 112 T CA -0.876 61.361 62.100 0.228 0.000 1.005 112 T CB 1.063 70.094 68.868 0.273 0.000 1.097 112 T HN 0.695 nan 8.240 nan 0.000 0.532 113 N N 0.301 119.078 118.700 0.129 0.000 2.364 113 N HA -0.126 4.614 4.740 0.000 0.000 0.183 113 N C 1.387 176.948 175.510 0.084 0.000 1.022 113 N CA 1.475 54.584 53.050 0.097 0.000 0.883 113 N CB -1.089 37.445 38.487 0.079 0.000 0.965 113 N HN 0.836 nan 8.380 nan 0.000 0.438 114 T N -4.483 110.127 114.554 0.093 0.000 3.235 114 T HA 0.408 4.758 4.350 0.000 0.000 0.251 114 T C 1.285 176.024 174.700 0.065 0.000 1.060 114 T CA 0.173 62.318 62.100 0.075 0.000 0.949 114 T CB -0.601 68.315 68.868 0.080 0.000 1.020 114 T HN 0.391 nan 8.240 nan 0.000 0.564 115 G N 1.365 110.207 108.800 0.070 0.000 2.189 115 G HA2 -0.301 3.660 3.960 0.000 0.000 0.267 115 G HA3 -0.301 3.660 3.960 0.000 0.000 0.267 115 G C -0.043 174.869 174.900 0.021 0.000 0.975 115 G CA 0.053 45.181 45.100 0.047 0.000 0.644 115 G HN 0.684 nan 8.290 nan 0.000 0.537 116 N N 0.036 118.755 118.700 0.031 0.000 2.513 116 N HA 0.442 5.182 4.740 0.000 0.000 0.268 116 N C 0.332 175.750 175.510 -0.153 0.000 1.180 116 N CA 0.291 53.286 53.050 -0.092 0.000 0.948 116 N CB 1.315 39.764 38.487 -0.063 0.000 1.083 116 N HN 0.547 nan 8.380 nan 0.000 0.455 117 V N 0.727 120.451 119.914 -0.316 0.000 2.513 117 V HA 0.548 4.668 4.120 0.000 0.000 0.299 117 V C -1.183 174.653 176.094 -0.430 0.000 1.035 117 V CA -0.726 61.452 62.300 -0.204 0.000 0.889 117 V CB 0.702 32.483 31.823 -0.071 0.000 0.988 117 V HN 0.486 nan 8.190 nan 0.000 0.440 118 Y N 2.554 122.906 120.300 0.086 0.000 2.391 118 Y HA 0.730 5.280 4.550 0.000 0.000 0.341 118 Y C 0.360 176.323 175.900 0.104 0.000 0.965 118 Y CA -0.751 57.402 58.100 0.088 0.000 1.067 118 Y CB 2.220 40.734 38.460 0.090 0.000 1.199 118 Y HN 0.608 nan 8.280 nan 0.000 0.450 119 R N 1.892 122.523 120.500 0.218 0.000 2.368 119 R HA 0.755 5.095 4.340 0.000 0.000 0.302 119 R C -0.760 175.654 176.300 0.189 0.000 1.002 119 R CA -0.428 55.779 56.100 0.179 0.000 0.929 119 R CB 1.301 31.671 30.300 0.116 0.000 1.073 119 R HN 0.810 nan 8.270 nan 0.000 0.464 120 S N 0.957 116.786 115.700 0.215 0.000 2.565 120 S HA 0.345 4.815 4.470 0.000 0.000 0.269 120 S C 0.157 174.922 174.600 0.275 0.000 1.153 120 S CA -1.169 57.148 58.200 0.195 0.000 0.835 120 S CB 1.964 65.251 63.200 0.146 0.000 1.122 120 S HN 0.641 nan 8.310 nan 0.000 0.462 121 R N 0.231 120.868 120.500 0.229 0.000 2.236 121 R HA 0.445 4.785 4.340 0.000 0.000 0.208 121 R C 0.795 177.391 176.300 0.493 0.000 1.036 121 R CA 1.161 57.443 56.100 0.304 0.000 1.001 121 R CB -0.027 30.378 30.300 0.175 0.000 0.896 121 R HN 0.838 nan 8.270 nan 0.000 0.464 122 A N -0.220 122.742 122.820 0.236 0.000 2.564 122 A HA 0.549 4.870 4.320 0.000 0.000 0.291 122 A C -1.510 175.847 177.584 -0.378 0.000 1.102 122 A CA -0.651 51.302 52.037 -0.140 0.000 0.660 122 A CB 1.474 20.545 19.000 0.120 0.000 1.283 122 A HN -0.026 nan 8.150 nan 0.000 0.430 123 V N -0.614 118.957 119.914 -0.573 0.000 2.971 123 V HA 0.834 4.954 4.120 0.000 0.000 0.309 123 V C -1.610 174.414 176.094 -0.118 0.000 1.130 123 V CA -0.758 61.356 62.300 -0.310 0.000 0.964 123 V CB 1.884 33.520 31.823 -0.312 0.000 1.029 123 V HN 1.359 nan 8.190 nan 0.000 0.427 124 L N 5.858 127.053 121.223 -0.047 0.000 2.319 124 L HA 0.619 4.960 4.340 0.000 0.000 0.281 124 L C -0.828 176.054 176.870 0.020 0.000 1.005 124 L CA -0.570 54.279 54.840 0.015 0.000 0.828 124 L CB 1.462 43.510 42.059 -0.017 0.000 1.227 124 L HN 0.819 nan 8.230 nan 0.000 0.415 125 I N 5.409 126.002 120.570 0.039 0.000 2.322 125 I HA 0.242 4.412 4.170 0.000 0.000 0.292 125 I C 0.725 176.857 176.117 0.024 0.000 1.060 125 I CA 0.167 61.480 61.300 0.022 0.000 1.309 125 I CB 1.401 39.408 38.000 0.013 0.000 1.415 125 I HN 0.731 nan 8.210 nan 0.000 0.492 126 A N 5.285 128.112 122.820 0.012 0.000 2.795 126 A HA 0.635 4.955 4.320 0.000 0.000 0.282 126 A C 1.081 178.666 177.584 0.002 0.000 0.964 126 A CA -0.134 51.917 52.037 0.023 0.000 1.045 126 A CB 0.226 19.250 19.000 0.041 0.000 1.174 126 A HN 0.757 nan 8.150 nan 0.000 0.493 127 A N -0.734 122.068 122.820 -0.030 0.000 2.275 127 A HA 0.492 4.812 4.320 0.000 0.000 0.212 127 A C 1.709 179.244 177.584 -0.081 0.000 1.201 127 A CA 1.167 53.166 52.037 -0.063 0.000 0.843 127 A CB -0.727 18.209 19.000 -0.107 0.000 0.873 127 A HN 2.090 nan 8.150 nan 0.000 0.492 128 G N 0.173 108.943 108.800 -0.051 0.000 2.596 128 G HA2 -0.304 3.656 3.960 0.000 0.000 0.304 128 G HA3 -0.304 3.656 3.960 0.000 0.000 0.304 128 G C 0.334 175.182 174.900 -0.087 0.000 1.189 128 G CA 0.531 45.598 45.100 -0.055 0.000 0.986 128 G HN 0.738 nan 8.290 nan 0.000 0.548 129 L N 2.228 123.366 121.223 -0.142 0.000 3.141 129 L HA 0.597 4.937 4.340 0.000 0.000 0.263 129 L C 1.054 177.785 176.870 -0.231 0.000 1.312 129 L CA 0.249 55.000 54.840 -0.149 0.000 1.012 129 L CB -0.314 41.681 42.059 -0.107 0.000 1.408 129 L HN 1.965 nan 8.230 nan 0.000 0.559 130 G N 0.450 109.101 108.800 -0.248 0.000 2.566 130 G HA2 -0.004 3.956 3.960 0.000 0.000 0.599 130 G HA3 -0.004 3.956 3.960 0.000 0.000 0.599 130 G C -0.132 174.534 174.900 -0.390 0.000 1.292 130 G CA -0.300 44.641 45.100 -0.265 0.000 0.922 130 G HN 0.217 nan 8.290 nan 0.000 0.514 131 A N -1.000 121.667 122.820 -0.255 0.000 2.610 131 A HA 0.674 4.994 4.320 0.000 0.000 0.286 131 A C 0.694 178.282 177.584 0.007 0.000 1.306 131 A CA 0.607 52.564 52.037 -0.133 0.000 0.942 131 A CB -0.791 18.191 19.000 -0.030 0.000 1.112 131 A HN 1.966 nan 8.150 nan 0.000 0.527 132 F N -0.832 119.074 119.950 -0.073 0.000 2.985 132 F HA -0.179 4.348 4.527 0.000 0.000 0.303 132 F C 0.335 176.200 175.800 0.108 0.000 0.976 132 F CA 0.721 58.636 58.000 -0.141 0.000 1.013 132 F CB -2.130 36.584 39.000 -0.477 0.000 1.060 132 F HN 0.456 nan 8.300 nan 0.000 0.780 133 E N 1.596 121.954 120.200 0.264 0.000 2.289 133 E HA 0.276 4.626 4.350 0.000 0.000 0.278 133 E C -2.078 174.716 176.600 0.324 0.000 1.032 133 E CA -1.737 54.806 56.400 0.239 0.000 0.854 133 E CB 0.634 30.380 29.700 0.076 0.000 1.046 133 E HN -0.078 nan 8.360 nan 0.000 0.409 134 P HA -0.037 nan 4.420 nan 0.000 0.264 134 P C -0.654 176.540 177.300 -0.176 0.000 1.193 134 P CA 0.213 63.252 63.100 -0.100 0.000 0.763 134 P CB 0.506 32.124 31.700 -0.136 0.000 0.810 135 R N 3.071 123.472 120.500 -0.166 0.000 2.594 135 R HA 0.224 4.564 4.340 0.000 0.000 0.272 135 R C 0.408 176.652 176.300 -0.093 0.000 1.074 135 R CA 0.097 56.136 56.100 -0.101 0.000 1.105 135 R CB 0.441 30.713 30.300 -0.047 0.000 1.008 135 R HN 0.462 nan 8.270 nan 0.000 0.472 136 K N 2.494 122.859 120.400 -0.058 0.000 2.279 136 K HA 0.416 4.736 4.320 0.000 0.000 0.238 136 K C -0.709 175.952 176.600 0.102 0.000 1.084 136 K CA -0.895 55.425 56.287 0.056 0.000 0.885 136 K CB 1.103 33.572 32.500 -0.053 0.000 1.319 136 K HN 0.341 nan 8.250 nan 0.000 0.494 137 L N 3.143 124.452 121.223 0.143 0.000 2.360 137 L HA 0.246 4.586 4.340 0.000 0.000 0.265 137 L C -1.711 175.190 176.870 0.053 0.000 1.066 137 L CA -1.487 53.400 54.840 0.078 0.000 0.929 137 L CB 0.893 42.994 42.059 0.070 0.000 1.306 137 L HN 0.372 nan 8.230 nan 0.000 0.434 138 P HA -0.175 nan 4.420 nan 0.000 0.230 138 P C 1.168 178.473 177.300 0.008 0.000 1.158 138 P CA 0.704 63.813 63.100 0.016 0.000 0.769 138 P CB 0.215 31.917 31.700 0.003 0.000 0.807 139 Q N -0.424 119.378 119.800 0.004 0.000 2.291 139 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 139 Q C 1.341 177.335 176.000 -0.009 0.000 0.976 139 Q CA 1.071 56.869 55.803 -0.008 0.000 0.875 139 Q CB -0.908 27.821 28.738 -0.016 0.000 0.927 139 Q HN 0.214 nan 8.270 nan 0.000 0.450 140 L N 0.586 121.810 121.223 0.002 0.000 2.599 140 L HA 0.230 4.570 4.340 0.000 0.000 0.230 140 L C 1.212 178.089 176.870 0.012 0.000 1.141 140 L CA 1.283 56.125 54.840 0.002 0.000 0.877 140 L CB -0.693 41.371 42.059 0.008 0.000 1.009 140 L HN 0.479 nan 8.230 nan 0.000 0.447 141 G N 0.214 109.023 108.800 0.014 0.000 2.693 141 G HA2 -0.340 3.621 3.960 0.000 0.000 0.226 141 G HA3 -0.340 3.621 3.960 0.000 0.000 0.226 141 G C 0.130 175.050 174.900 0.034 0.000 1.354 141 G CA -0.066 45.045 45.100 0.019 0.000 0.873 141 G HN 0.424 nan 8.290 nan 0.000 0.562 142 N N 0.485 119.210 118.700 0.041 0.000 2.402 142 N HA 0.355 5.095 4.740 0.000 0.000 0.259 142 N C 1.143 176.714 175.510 0.100 0.000 1.167 142 N CA 0.118 53.201 53.050 0.056 0.000 0.949 142 N CB -0.201 38.312 38.487 0.045 0.000 1.212 142 N HN 0.836 nan 8.380 nan 0.000 0.493 143 I N 0.387 121.002 120.570 0.075 0.000 3.531 143 I HA 0.321 4.491 4.170 0.000 0.000 0.341 143 I C -0.053 176.034 176.117 -0.050 0.000 1.550 143 I CA -0.651 60.660 61.300 0.018 0.000 1.087 143 I CB 0.428 38.391 38.000 -0.063 0.000 1.408 143 I HN 0.221 nan 8.210 nan 0.000 0.484 144 D N 2.400 122.834 120.400 0.056 0.000 2.158 144 D HA -0.240 4.401 4.640 0.000 0.000 0.197 144 D C 2.147 178.449 176.300 0.003 0.000 0.995 144 D CA 1.867 55.888 54.000 0.035 0.000 0.846 144 D CB -0.254 40.582 40.800 0.060 0.000 0.941 144 D HN 0.686 nan 8.370 nan 0.000 0.456 145 H N -0.376 118.677 119.070 -0.027 0.000 2.491 145 H HA -0.042 4.514 4.556 0.000 0.000 0.290 145 H C 1.647 176.939 175.328 -0.059 0.000 1.050 145 H CA 0.540 56.566 56.048 -0.037 0.000 1.309 145 H CB -0.306 29.439 29.762 -0.029 0.000 1.392 145 H HN 0.117 nan 8.280 nan 0.000 0.554 146 L N 1.678 122.535 121.223 -0.611 0.000 2.477 146 L HA 0.120 4.460 4.340 0.000 0.000 0.220 146 L C 0.549 177.214 176.870 -0.342 0.000 1.106 146 L CA 0.590 55.155 54.840 -0.458 0.000 0.851 146 L CB -0.242 41.520 42.059 -0.495 0.000 0.994 146 L HN 0.104 nan 8.230 nan 0.000 0.462 147 T N 0.322 114.719 114.554 -0.261 0.000 2.799 147 T HA 0.417 4.767 4.350 0.000 0.000 0.296 147 T C 1.137 175.663 174.700 -0.291 0.000 0.947 147 T CA 0.556 62.514 62.100 -0.237 0.000 1.141 147 T CB 0.433 69.272 68.868 -0.049 0.000 0.891 147 T HN 0.496 nan 8.240 nan 0.000 0.533 148 G N 2.643 111.116 108.800 -0.545 0.000 2.141 148 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 148 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 148 G C 0.701 175.317 174.900 -0.472 0.000 0.982 148 G CA 0.367 45.158 45.100 -0.515 0.000 0.662 148 G HN 0.723 nan 8.290 nan 0.000 0.527 149 S N -0.758 114.603 115.700 -0.565 0.000 3.526 149 S HA 0.297 4.767 4.470 0.000 0.000 0.222 149 S C 2.007 176.444 174.600 -0.273 0.000 1.001 149 S CA 1.170 59.198 58.200 -0.287 0.000 0.831 149 S CB 0.043 63.133 63.200 -0.184 0.000 0.941 149 S HN 1.191 nan 8.310 nan 0.000 0.585 150 S N 0.266 115.773 115.700 -0.323 0.000 2.559 150 S HA 0.394 4.864 4.470 0.000 0.000 0.226 150 S C 0.019 174.483 174.600 -0.226 0.000 1.030 150 S CA -0.312 57.779 58.200 -0.182 0.000 0.956 150 S CB 0.346 63.473 63.200 -0.121 0.000 0.900 150 S HN 0.175 nan 8.310 nan 0.000 0.510 151 V N 2.666 122.299 119.914 -0.468 0.000 2.407 151 V HA 0.557 4.677 4.120 0.000 0.000 0.291 151 V C -1.526 174.172 176.094 -0.659 0.000 1.018 151 V CA -0.687 61.360 62.300 -0.421 0.000 0.842 151 V CB 0.622 32.235 31.823 -0.350 0.000 0.996 151 V HN 0.419 nan 8.190 nan 0.000 0.426 152 Y N 2.977 123.071 120.300 -0.342 0.000 2.499 152 Y HA 0.507 5.058 4.550 0.000 0.000 0.347 152 Y C -0.014 175.608 175.900 -0.463 0.000 0.987 152 Y CA -0.736 57.195 58.100 -0.282 0.000 1.044 152 Y CB 2.001 40.431 38.460 -0.049 0.000 1.245 152 Y HN 0.566 nan 8.280 nan 0.000 0.461 153 Y N 0.518 120.897 120.300 0.132 0.000 2.507 153 Y HA 0.679 5.229 4.550 0.000 0.000 0.254 153 Y C 0.468 176.376 175.900 0.013 0.000 1.171 153 Y CA -0.010 58.115 58.100 0.042 0.000 1.238 153 Y CB 0.735 39.201 38.460 0.010 0.000 1.148 153 Y HN 0.585 nan 8.280 nan 0.000 0.525 154 A N -0.616 122.277 122.820 0.121 0.000 2.583 154 A HA 0.601 4.921 4.320 0.000 0.000 0.292 154 A C -1.731 175.790 177.584 -0.105 0.000 1.045 154 A CA -0.710 51.321 52.037 -0.011 0.000 0.672 154 A CB 0.496 19.544 19.000 0.081 0.000 1.283 154 A HN -0.154 nan 8.150 nan 0.000 0.419 155 V N 2.396 122.070 119.914 -0.401 0.000 2.247 155 V HA 0.206 4.326 4.120 0.000 0.000 0.262 155 V C 0.897 176.877 176.094 -0.189 0.000 1.096 155 V CA -0.009 61.993 62.300 -0.495 0.000 0.895 155 V CB 0.104 31.035 31.823 -1.487 0.000 1.141 155 V HN 0.913 nan 8.190 nan 0.000 0.478 156 K N 1.536 121.914 120.400 -0.038 0.000 2.432 156 K HA 0.150 4.470 4.320 0.000 0.000 0.196 156 K C 0.695 177.313 176.600 0.030 0.000 1.038 156 K CA 0.411 56.714 56.287 0.027 0.000 0.986 156 K CB 0.327 32.866 32.500 0.066 0.000 0.782 156 K HN 0.551 nan 8.250 nan 0.000 0.485 157 S N -0.916 114.789 115.700 0.009 0.000 2.570 157 S HA 0.137 4.607 4.470 0.000 0.000 0.286 157 S C 0.387 175.028 174.600 0.069 0.000 1.143 157 S CA -0.832 57.388 58.200 0.034 0.000 0.921 157 S CB 1.356 64.565 63.200 0.016 0.000 1.108 157 S HN -0.132 nan 8.310 nan 0.000 0.456 158 V N 4.523 124.504 119.914 0.112 0.000 2.667 158 V HA -0.027 4.093 4.120 0.000 0.000 0.252 158 V C 2.445 178.623 176.094 0.140 0.000 1.065 158 V CA 1.287 63.693 62.300 0.177 0.000 1.083 158 V CB -0.574 31.347 31.823 0.163 0.000 0.692 158 V HN 0.837 nan 8.190 nan 0.000 0.468 159 E N 0.692 120.928 120.200 0.059 0.000 2.136 159 E HA -0.300 4.050 4.350 0.000 0.000 0.202 159 E C 1.911 178.483 176.600 -0.046 0.000 1.019 159 E CA 1.913 58.321 56.400 0.013 0.000 0.819 159 E CB -0.372 29.329 29.700 0.001 0.000 0.739 159 E HN 0.621 nan 8.360 nan 0.000 0.458 160 D N -0.727 119.581 120.400 -0.153 0.000 2.218 160 D HA -0.126 4.514 4.640 0.000 0.000 0.204 160 D C 1.375 177.340 176.300 -0.560 0.000 0.976 160 D CA 0.784 54.534 54.000 -0.416 0.000 0.853 160 D CB -0.239 40.073 40.800 -0.814 0.000 0.939 160 D HN 0.241 nan 8.370 nan 0.000 0.481 161 F N 0.425 120.273 119.950 -0.170 0.000 2.695 161 F HA 0.203 4.730 4.527 0.000 0.000 0.303 161 F C 0.822 176.592 175.800 -0.050 0.000 1.091 161 F CA -0.241 57.688 58.000 -0.118 0.000 1.300 161 F CB 0.282 39.196 39.000 -0.144 0.000 1.071 161 F HN -0.440 nan 8.300 nan 0.000 0.578 162 K N 0.740 121.191 120.400 0.085 0.000 2.312 162 K HA 0.366 4.686 4.320 0.000 0.000 0.287 162 K C 1.009 177.633 176.600 0.039 0.000 1.062 162 K CA 0.331 56.657 56.287 0.065 0.000 0.934 162 K CB 0.664 33.192 32.500 0.046 0.000 1.027 162 K HN 0.283 nan 8.250 nan 0.000 0.478 163 G N 2.679 111.505 108.800 0.044 0.000 2.273 163 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 163 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 163 G C -0.356 174.562 174.900 0.030 0.000 1.047 163 G CA 0.361 45.480 45.100 0.032 0.000 0.869 163 G HN 0.448 nan 8.290 nan 0.000 0.502 164 K N -0.891 119.535 120.400 0.044 0.000 2.328 164 K HA 0.668 4.988 4.320 0.000 0.000 0.246 164 K C 0.409 177.045 176.600 0.059 0.000 0.955 164 K CA -0.889 55.423 56.287 0.041 0.000 0.817 164 K CB 1.079 33.594 32.500 0.026 0.000 1.208 164 K HN 0.244 nan 8.250 nan 0.000 0.432 165 R N 0.923 121.454 120.500 0.052 0.000 2.210 165 R HA 0.365 4.706 4.340 0.000 0.000 0.338 165 R C -0.865 175.483 176.300 0.080 0.000 1.062 165 R CA -0.531 55.606 56.100 0.062 0.000 0.902 165 R CB 0.922 31.253 30.300 0.051 0.000 1.050 165 R HN 0.211 nan 8.270 nan 0.000 0.461 166 V N 5.148 125.123 119.914 0.102 0.000 2.531 166 V HA 0.504 4.624 4.120 0.000 0.000 0.301 166 V C -0.550 175.613 176.094 0.114 0.000 1.034 166 V CA -0.785 61.593 62.300 0.131 0.000 0.865 166 V CB 2.008 33.959 31.823 0.214 0.000 0.995 166 V HN 0.539 nan 8.190 nan 0.000 0.424 167 V N 6.206 126.186 119.914 0.110 0.000 2.532 167 V HA 0.714 4.834 4.120 0.000 0.000 0.295 167 V C -0.420 175.731 176.094 0.095 0.000 1.041 167 V CA -0.448 61.917 62.300 0.109 0.000 0.926 167 V CB 1.548 33.436 31.823 0.109 0.000 0.992 167 V HN 0.747 nan 8.190 nan 0.000 0.457 168 I N 4.754 125.381 120.570 0.095 0.000 2.406 168 I HA 0.538 4.708 4.170 0.000 0.000 0.290 168 I C -0.685 175.493 176.117 0.102 0.000 0.999 168 I CA -0.913 60.431 61.300 0.072 0.000 1.124 168 I CB 2.146 40.174 38.000 0.047 0.000 1.289 168 I HN 0.467 nan 8.210 nan 0.000 0.441 169 V N 4.884 124.850 119.914 0.087 0.000 2.459 169 V HA 0.961 5.082 4.120 0.000 0.000 0.295 169 V C 0.399 176.565 176.094 0.121 0.000 1.029 169 V CA -0.328 62.044 62.300 0.121 0.000 0.874 169 V CB 1.006 32.888 31.823 0.099 0.000 0.985 169 V HN 1.078 nan 8.190 nan 0.000 0.438 170 G N 2.941 111.850 108.800 0.181 0.000 2.339 170 G HA2 0.464 4.424 3.960 0.000 0.000 0.381 170 G HA3 0.464 4.424 3.960 0.000 0.000 0.381 170 G C -0.135 174.700 174.900 -0.109 0.000 1.400 170 G CA -0.122 45.044 45.100 0.109 0.000 1.002 170 G HN 1.239 nan 8.290 nan 0.000 0.633 171 G N -0.816 107.725 108.800 -0.433 0.000 4.908 171 G HA2 0.701 4.661 3.960 0.000 0.000 0.267 171 G HA3 0.701 4.661 3.960 0.000 0.000 0.267 171 G C 0.446 175.259 174.900 -0.145 0.000 0.958 171 G CA 1.138 45.919 45.100 -0.532 0.000 0.743 171 G HN 1.476 nan 8.290 nan 0.000 0.410 172 G N -0.547 108.214 108.800 -0.066 0.000 2.887 172 G HA2 0.448 4.409 3.960 0.000 0.000 0.277 172 G HA3 0.448 4.409 3.960 0.000 0.000 0.277 172 G C 0.279 175.173 174.900 -0.011 0.000 1.346 172 G CA -0.269 44.833 45.100 0.004 0.000 1.058 172 G HN -0.092 nan 8.290 nan 0.000 0.535 173 D N -0.207 120.201 120.400 0.014 0.000 2.149 173 D HA -0.103 4.538 4.640 0.000 0.000 0.198 173 D C 2.669 178.970 176.300 0.002 0.000 0.990 173 D CA 1.505 55.499 54.000 -0.009 0.000 0.839 173 D CB -0.020 40.787 40.800 0.012 0.000 0.948 173 D HN 0.218 nan 8.370 nan 0.000 0.460 174 S N 0.408 116.150 115.700 0.070 0.000 2.368 174 S HA -0.123 4.347 4.470 0.000 0.000 0.225 174 S C 2.100 176.820 174.600 0.200 0.000 1.030 174 S CA 1.150 59.452 58.200 0.170 0.000 0.999 174 S CB -0.126 63.186 63.200 0.187 0.000 0.844 174 S HN 0.372 nan 8.310 nan 0.000 0.459 175 A N 1.182 124.051 122.820 0.081 0.000 1.898 175 A HA 0.027 4.347 4.320 0.000 0.000 0.216 175 A C 2.017 179.591 177.584 -0.018 0.000 1.181 175 A CA 1.023 53.089 52.037 0.048 0.000 0.620 175 A CB -0.632 18.374 19.000 0.011 0.000 0.819 175 A HN 0.343 nan 8.150 nan 0.000 0.442 176 L N 0.529 121.685 121.223 -0.112 0.000 1.955 176 L HA -0.204 4.136 4.340 0.000 0.000 0.213 176 L C 2.084 178.853 176.870 -0.167 0.000 1.072 176 L CA 2.277 56.989 54.840 -0.214 0.000 0.755 176 L CB -1.150 40.747 42.059 -0.269 0.000 0.888 176 L HN 0.351 nan 8.230 nan 0.000 0.432 177 D N -1.403 118.897 120.400 -0.167 0.000 2.126 177 D HA -0.265 4.375 4.640 0.000 0.000 0.190 177 D C 2.153 178.269 176.300 -0.306 0.000 1.001 177 D CA 1.641 55.475 54.000 -0.276 0.000 0.841 177 D CB -0.413 40.159 40.800 -0.381 0.000 0.949 177 D HN 0.440 nan 8.370 nan 0.000 0.446 178 W N 0.896 122.106 121.300 -0.149 0.000 2.584 178 W HA -0.055 4.605 4.660 0.000 0.000 0.264 178 W C 2.478 178.891 176.519 -0.178 0.000 1.264 178 W CA 1.223 58.459 57.345 -0.182 0.000 1.306 178 W CB -0.418 28.908 29.460 -0.224 0.000 1.110 178 W HN 0.027 nan 8.180 nan 0.000 0.606 179 T N -2.192 112.379 114.554 0.029 0.000 2.821 179 T HA -0.224 4.126 4.350 0.000 0.000 0.267 179 T C 1.840 176.509 174.700 -0.052 0.000 1.046 179 T CA 1.513 63.599 62.100 -0.024 0.000 1.139 179 T CB -1.101 67.725 68.868 -0.070 0.000 0.871 179 T HN 0.139 nan 8.240 nan 0.000 0.454 180 V N 0.671 120.529 119.914 -0.093 0.000 2.649 180 V HA 0.358 4.479 4.120 0.000 0.000 0.248 180 V C 2.554 178.591 176.094 -0.094 0.000 1.054 180 V CA 1.414 63.653 62.300 -0.102 0.000 1.073 180 V CB -1.266 30.477 31.823 -0.132 0.000 0.699 180 V HN 0.483 nan 8.190 nan 0.000 0.463 181 G N 0.260 108.991 108.800 -0.116 0.000 2.471 181 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 181 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 181 G C 1.434 176.328 174.900 -0.010 0.000 1.125 181 G CA 1.038 46.068 45.100 -0.116 0.000 0.775 181 G HN 0.558 nan 8.290 nan 0.000 0.548 182 L N -0.046 121.191 121.223 0.022 0.000 2.616 182 L HA 0.332 4.672 4.340 0.000 0.000 0.229 182 L C 2.342 179.226 176.870 0.024 0.000 1.110 182 L CA -0.263 54.599 54.840 0.038 0.000 0.884 182 L CB 0.024 42.095 42.059 0.020 0.000 1.115 182 L HN 0.124 nan 8.230 nan 0.000 0.481 183 I N 1.179 121.750 120.570 0.001 0.000 2.113 183 I HA -0.390 3.781 4.170 0.000 0.000 0.242 183 I C 2.569 178.689 176.117 0.004 0.000 1.064 183 I CA 1.942 63.240 61.300 -0.003 0.000 1.320 183 I CB -0.296 37.690 38.000 -0.023 0.000 1.028 183 I HN 0.381 nan 8.210 nan 0.000 0.406 184 K N 0.537 120.937 120.400 0.000 0.000 2.155 184 K HA -0.074 4.247 4.320 0.000 0.000 0.203 184 K C 1.540 178.151 176.600 0.018 0.000 1.052 184 K CA 1.691 57.981 56.287 0.004 0.000 0.948 184 K CB -0.475 32.022 32.500 -0.005 0.000 0.728 184 K HN 0.371 nan 8.250 nan 0.000 0.448 185 N N 1.046 119.765 118.700 0.032 0.000 2.207 185 N HA -0.003 4.737 4.740 0.000 0.000 0.182 185 N C 0.358 175.902 175.510 0.057 0.000 1.020 185 N CA 0.770 53.850 53.050 0.050 0.000 0.858 185 N CB 0.130 38.662 38.487 0.075 0.000 0.991 185 N HN 0.271 nan 8.380 nan 0.000 0.427 186 A N -0.156 122.700 122.820 0.061 0.000 2.282 186 A HA 0.714 5.034 4.320 0.000 0.000 0.319 186 A C 1.000 178.612 177.584 0.047 0.000 1.121 186 A CA -0.244 51.835 52.037 0.069 0.000 0.836 186 A CB 0.721 19.777 19.000 0.092 0.000 1.146 186 A HN 0.230 nan 8.150 nan 0.000 0.494 187 A N 0.719 123.567 122.820 0.046 0.000 1.930 187 A HA 0.305 4.625 4.320 0.000 0.000 0.217 187 A C 1.128 178.734 177.584 0.036 0.000 1.175 187 A CA 1.808 53.867 52.037 0.035 0.000 0.627 187 A CB -0.561 18.458 19.000 0.033 0.000 0.815 187 A HN 1.955 nan 8.150 nan 0.000 0.443 188 S N -2.582 113.146 115.700 0.047 0.000 2.537 188 S HA 0.600 5.070 4.470 0.000 0.000 0.271 188 S C -1.236 173.399 174.600 0.058 0.000 1.148 188 S CA -0.652 57.577 58.200 0.047 0.000 0.868 188 S CB 1.702 64.933 63.200 0.051 0.000 1.115 188 S HN 0.430 nan 8.310 nan 0.000 0.461 189 V N 1.887 121.830 119.914 0.049 0.000 2.531 189 V HA 0.712 4.832 4.120 0.000 0.000 0.301 189 V C -0.647 175.480 176.094 0.056 0.000 1.034 189 V CA -0.311 62.019 62.300 0.051 0.000 0.865 189 V CB 1.922 33.762 31.823 0.027 0.000 0.995 189 V HN 1.068 nan 8.190 nan 0.000 0.424 190 T N 6.014 120.620 114.554 0.087 0.000 2.890 190 T HA 0.497 4.847 4.350 0.000 0.000 0.295 190 T C -0.805 173.979 174.700 0.140 0.000 0.993 190 T CA -0.312 61.862 62.100 0.123 0.000 0.979 190 T CB 1.353 70.344 68.868 0.206 0.000 0.967 190 T HN 0.397 nan 8.240 nan 0.000 0.441 191 L N 5.054 126.350 121.223 0.122 0.000 2.292 191 L HA 0.810 5.150 4.340 0.000 0.000 0.284 191 L C -0.592 176.441 176.870 0.271 0.000 1.065 191 L CA -0.539 54.397 54.840 0.160 0.000 0.806 191 L CB 1.179 43.301 42.059 0.105 0.000 1.175 191 L HN 0.475 nan 8.230 nan 0.000 0.431 192 V N 5.585 125.671 119.914 0.285 0.000 2.525 192 V HA 0.539 4.659 4.120 0.000 0.000 0.299 192 V C -1.724 174.561 176.094 0.318 0.000 1.034 192 V CA -0.314 62.179 62.300 0.322 0.000 0.863 192 V CB 1.364 33.344 31.823 0.261 0.000 0.999 192 V HN 0.984 nan 8.190 nan 0.000 0.423 193 H N 4.836 124.014 119.070 0.180 0.000 2.600 193 H HA 0.534 5.090 4.556 0.000 0.000 0.357 193 H C 0.835 176.194 175.328 0.052 0.000 1.106 193 H CA -0.189 55.927 56.048 0.114 0.000 1.193 193 H CB 2.070 31.893 29.762 0.102 0.000 1.594 193 H HN 0.731 nan 8.280 nan 0.000 0.526 194 R N 2.776 123.090 120.500 -0.310 0.000 2.096 194 R HA 0.011 4.351 4.340 0.000 0.000 0.235 194 R C 0.557 176.581 176.300 -0.459 0.000 1.127 194 R CA 1.048 56.964 56.100 -0.306 0.000 0.968 194 R CB -0.458 29.738 30.300 -0.173 0.000 0.861 194 R HN 0.702 nan 8.270 nan 0.000 0.440 195 G N -0.163 108.013 108.800 -1.041 0.000 2.667 195 G HA2 -0.097 3.863 3.960 0.000 0.000 0.250 195 G HA3 -0.097 3.863 3.960 0.000 0.000 0.250 195 G C 0.535 175.312 174.900 -0.207 0.000 1.212 195 G CA 0.038 44.844 45.100 -0.489 0.000 0.874 195 G HN 0.605 nan 8.290 nan 0.000 0.561 196 H N -0.971 118.001 119.070 -0.164 0.000 2.470 196 H HA 0.053 4.609 4.556 0.000 0.000 0.289 196 H C 0.589 175.842 175.328 -0.126 0.000 1.033 196 H CA 1.272 57.254 56.048 -0.110 0.000 1.331 196 H CB 0.115 29.840 29.762 -0.061 0.000 1.414 196 H HN 0.707 nan 8.280 nan 0.000 0.545 197 E N -0.342 119.459 120.200 -0.666 0.000 2.460 197 E HA 0.418 4.768 4.350 0.000 0.000 0.277 197 E C -1.607 174.769 176.600 -0.373 0.000 1.010 197 E CA -1.052 55.027 56.400 -0.535 0.000 0.838 197 E CB 0.983 30.398 29.700 -0.475 0.000 1.448 197 E HN 0.017 nan 8.360 nan 0.000 0.462 198 F N 0.810 120.791 119.950 0.053 0.000 2.394 198 F HA 0.310 4.837 4.527 0.000 0.000 0.340 198 F C 0.374 176.204 175.800 0.050 0.000 1.105 198 F CA -0.647 57.368 58.000 0.024 0.000 1.124 198 F CB 1.628 40.600 39.000 -0.047 0.000 1.145 198 F HN 0.286 nan 8.300 nan 0.000 0.505 199 Q N 0.688 120.610 119.800 0.203 0.000 2.230 199 Q HA 0.542 4.883 4.340 0.000 0.000 0.248 199 Q C 0.366 176.430 176.000 0.106 0.000 0.915 199 Q CA 0.054 55.943 55.803 0.144 0.000 0.900 199 Q CB 1.603 30.415 28.738 0.122 0.000 1.229 199 Q HN 0.901 nan 8.270 nan 0.000 0.439 200 G N 1.533 110.394 108.800 0.102 0.000 2.326 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.286 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.286 200 G C -0.646 174.292 174.900 0.063 0.000 1.096 200 G CA -0.381 44.761 45.100 0.071 0.000 1.003 200 G HN 0.678 nan 8.290 nan 0.000 0.503 201 H N 0.746 119.839 119.070 0.038 0.000 3.224 201 H HA 0.458 5.014 4.556 0.000 0.000 0.265 201 H C 0.981 176.322 175.328 0.022 0.000 1.461 201 H CA 1.494 57.567 56.048 0.041 0.000 1.509 201 H CB 0.098 29.890 29.762 0.051 0.000 1.686 201 H HN 0.584 nan 8.280 nan 0.000 0.514 202 G N 2.895 111.712 108.800 0.029 0.000 3.264 202 G HA2 0.081 4.041 3.960 0.000 0.000 0.168 202 G HA3 0.081 4.041 3.960 0.000 0.000 0.168 202 G C 0.701 175.612 174.900 0.018 0.000 1.145 202 G CA -0.533 44.587 45.100 0.033 0.000 0.855 202 G HN 0.265 nan 8.290 nan 0.000 0.629 203 K N 0.245 120.646 120.400 0.002 0.000 2.032 203 K HA -0.131 4.189 4.320 0.000 0.000 0.209 203 K C 2.610 179.212 176.600 0.004 0.000 1.048 203 K CA 2.278 58.576 56.287 0.018 0.000 0.927 203 K CB -1.262 31.234 32.500 -0.006 0.000 0.712 203 K HN 0.552 nan 8.250 nan 0.000 0.441 204 T N -0.386 114.135 114.554 -0.056 0.000 2.867 204 T HA 0.055 4.405 4.350 0.000 0.000 0.268 204 T C 2.115 176.718 174.700 -0.162 0.000 1.057 204 T CA 1.036 63.072 62.100 -0.107 0.000 1.136 204 T CB -0.155 68.638 68.868 -0.125 0.000 0.874 204 T HN 0.226 nan 8.240 nan 0.000 0.466 205 A N 0.600 123.302 122.820 -0.196 0.000 2.218 205 A HA 0.171 4.491 4.320 0.000 0.000 0.209 205 A C 1.974 179.391 177.584 -0.277 0.000 1.168 205 A CA 0.888 52.704 52.037 -0.369 0.000 0.804 205 A CB -0.855 17.776 19.000 -0.615 0.000 0.834 205 A HN 0.673 nan 8.150 nan 0.000 0.482 206 H N 1.024 119.996 119.070 -0.163 0.000 2.502 206 H HA 0.014 4.570 4.556 0.000 0.000 0.283 206 H C 1.026 176.328 175.328 -0.045 0.000 1.015 206 H CA 1.783 57.809 56.048 -0.037 0.000 1.298 206 H CB 0.207 29.970 29.762 0.001 0.000 1.411 206 H HN 0.594 nan 8.280 nan 0.000 0.556 207 E N -0.484 119.593 120.200 -0.204 0.000 2.603 207 E HA 0.112 4.463 4.350 0.000 0.000 0.211 207 E C 1.512 178.000 176.600 -0.187 0.000 0.995 207 E CA 0.474 56.730 56.400 -0.241 0.000 0.990 207 E CB -0.175 29.421 29.700 -0.174 0.000 1.036 207 E HN 0.286 nan 8.360 nan 0.000 0.475 208 V N -1.480 118.316 119.914 -0.197 0.000 2.548 208 V HA -0.110 4.010 4.120 0.000 0.000 0.249 208 V C 2.114 178.114 176.094 -0.157 0.000 1.055 208 V CA 1.601 63.773 62.300 -0.214 0.000 1.065 208 V CB -0.357 31.261 31.823 -0.342 0.000 0.681 208 V HN 0.177 nan 8.190 nan 0.000 0.462 209 E N 0.789 120.921 120.200 -0.113 0.000 2.338 209 E HA -0.194 4.157 4.350 0.000 0.000 0.197 209 E C 2.268 178.825 176.600 -0.072 0.000 1.007 209 E CA 0.794 57.158 56.400 -0.060 0.000 0.849 209 E CB -0.008 29.682 29.700 -0.017 0.000 0.774 209 E HN 0.675 nan 8.360 nan 0.000 0.506 210 R N 0.242 120.684 120.500 -0.096 0.000 2.080 210 R HA -0.127 4.213 4.340 0.000 0.000 0.236 210 R C 2.218 178.476 176.300 -0.071 0.000 1.137 210 R CA 1.721 57.770 56.100 -0.085 0.000 0.943 210 R CB -0.289 29.952 30.300 -0.099 0.000 0.846 210 R HN 0.095 nan 8.270 nan 0.000 0.431 211 A N 0.658 123.432 122.820 -0.076 0.000 2.067 211 A HA -0.142 4.179 4.320 0.000 0.000 0.219 211 A C 2.116 179.663 177.584 -0.062 0.000 1.158 211 A CA 1.222 53.220 52.037 -0.065 0.000 0.661 211 A CB -0.542 18.416 19.000 -0.069 0.000 0.801 211 A HN 0.402 nan 8.150 nan 0.000 0.452 212 R N -0.247 120.212 120.500 -0.067 0.000 2.062 212 R HA -0.053 4.288 4.340 0.000 0.000 0.231 212 R C 2.290 178.554 176.300 -0.061 0.000 1.136 212 R CA 1.434 57.492 56.100 -0.069 0.000 0.948 212 R CB -0.426 29.837 30.300 -0.061 0.000 0.845 212 R HN 0.382 nan 8.270 nan 0.000 0.430 213 A N 1.267 124.057 122.820 -0.050 0.000 1.930 213 A HA -0.182 4.138 4.320 0.000 0.000 0.217 213 A C 1.927 179.488 177.584 -0.039 0.000 1.175 213 A CA 1.541 53.554 52.037 -0.041 0.000 0.627 213 A CB -0.771 18.208 19.000 -0.035 0.000 0.815 213 A HN 0.456 nan 8.150 nan 0.000 0.443 214 N N -0.457 118.218 118.700 -0.042 0.000 2.205 214 N HA -0.082 4.658 4.740 0.000 0.000 0.186 214 N C 1.303 176.793 175.510 -0.033 0.000 1.015 214 N CA 1.888 54.916 53.050 -0.037 0.000 0.862 214 N CB -0.314 38.149 38.487 -0.040 0.000 0.986 214 N HN 0.749 nan 8.380 nan 0.000 0.429 215 G N -1.918 106.859 108.800 -0.038 0.000 2.175 215 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 215 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 215 G C 0.995 175.879 174.900 -0.028 0.000 0.982 215 G CA 1.233 46.313 45.100 -0.034 0.000 0.641 215 G HN 0.533 nan 8.290 nan 0.000 0.527 216 T N -1.061 113.476 114.554 -0.030 0.000 2.951 216 T HA 0.392 4.742 4.350 0.000 0.000 0.268 216 T C 1.372 176.060 174.700 -0.021 0.000 1.073 216 T CA 1.381 63.468 62.100 -0.023 0.000 1.134 216 T CB -0.039 68.814 68.868 -0.026 0.000 0.884 216 T HN 1.549 nan 8.240 nan 0.000 0.479 217 I N -2.226 118.324 120.570 -0.033 0.000 3.042 217 I HA 0.742 4.912 4.170 0.000 0.000 0.310 217 I C -1.852 174.230 176.117 -0.058 0.000 1.117 217 I CA -1.423 59.858 61.300 -0.032 0.000 1.003 217 I CB 2.277 40.255 38.000 -0.037 0.000 1.228 217 I HN -0.297 nan 8.210 nan 0.000 0.443 218 D N 2.769 123.132 120.400 -0.062 0.000 2.256 218 D HA 0.590 5.230 4.640 0.000 0.000 0.246 218 D C -0.878 175.280 176.300 -0.237 0.000 1.042 218 D CA -0.183 53.709 54.000 -0.179 0.000 0.841 218 D CB 2.795 43.525 40.800 -0.117 0.000 1.223 218 D HN 0.324 nan 8.370 nan 0.000 0.470 219 V N 2.880 122.563 119.914 -0.385 0.000 2.540 219 V HA 0.379 4.499 4.120 0.000 0.000 0.302 219 V C -1.172 174.677 176.094 -0.409 0.000 1.035 219 V CA -0.682 61.490 62.300 -0.214 0.000 0.873 219 V CB 1.324 33.149 31.823 0.003 0.000 0.992 219 V HN 0.427 nan 8.190 nan 0.000 0.428 220 Y N 4.956 125.396 120.300 0.233 0.000 2.327 220 Y HA 0.587 5.137 4.550 0.000 0.000 0.325 220 Y C -0.023 175.988 175.900 0.186 0.000 0.999 220 Y CA -0.553 57.687 58.100 0.233 0.000 1.195 220 Y CB 1.512 40.188 38.460 0.360 0.000 1.132 220 Y HN 0.427 nan 8.280 nan 0.000 0.455 221 L N 2.574 123.932 121.223 0.225 0.000 2.439 221 L HA 0.318 4.658 4.340 0.000 0.000 0.259 221 L C 0.788 177.714 176.870 0.094 0.000 1.129 221 L CA -0.317 54.561 54.840 0.063 0.000 0.803 221 L CB 0.737 42.733 42.059 -0.105 0.000 1.161 221 L HN 0.722 nan 8.230 nan 0.000 0.462 222 E N -1.140 119.060 120.200 0.000 0.000 3.065 222 E HA -0.244 4.106 4.350 0.000 0.000 0.277 222 E C -0.165 176.455 176.600 0.034 0.000 1.008 222 E CA 0.906 57.311 56.400 0.009 0.000 0.864 222 E CB -1.172 28.553 29.700 0.041 0.000 1.439 222 E HN 0.737 nan 8.360 nan 0.000 0.445 223 T N -1.822 112.765 114.554 0.054 0.000 2.924 223 T HA 0.611 4.961 4.350 0.000 0.000 0.291 223 T C -0.468 174.218 174.700 -0.024 0.000 1.045 223 T CA -0.750 61.356 62.100 0.011 0.000 1.015 223 T CB 2.589 71.469 68.868 0.020 0.000 1.103 223 T HN 0.114 nan 8.240 nan 0.000 0.496 224 E N 0.933 121.082 120.200 -0.084 0.000 2.416 224 E HA 0.537 4.887 4.350 0.000 0.000 0.273 224 E C -0.998 175.540 176.600 -0.103 0.000 0.935 224 E CA -1.217 55.146 56.400 -0.062 0.000 0.784 224 E CB 2.538 32.208 29.700 -0.051 0.000 1.301 224 E HN 0.508 nan 8.360 nan 0.000 0.454 225 V N 1.827 121.706 119.914 -0.059 0.000 2.521 225 V HA 0.110 4.230 4.120 0.000 0.000 0.286 225 V C 0.710 176.765 176.094 -0.065 0.000 1.034 225 V CA 0.658 62.919 62.300 -0.065 0.000 1.045 225 V CB 0.820 32.630 31.823 -0.023 0.000 0.974 225 V HN 0.922 nan 8.190 nan 0.000 0.480 226 A N 4.204 126.976 122.820 -0.079 0.000 2.014 226 A HA 0.465 4.785 4.320 0.000 0.000 0.210 226 A C 0.913 178.455 177.584 -0.070 0.000 1.188 226 A CA 0.850 52.842 52.037 -0.074 0.000 0.731 226 A CB 0.189 19.136 19.000 -0.088 0.000 0.858 226 A HN 1.119 nan 8.150 nan 0.000 0.464 227 S N -1.641 114.024 115.700 -0.059 0.000 2.643 227 S HA 0.581 5.052 4.470 0.000 0.000 0.266 227 S C -1.028 173.563 174.600 -0.014 0.000 1.130 227 S CA -0.246 57.902 58.200 -0.086 0.000 0.817 227 S CB 0.085 63.158 63.200 -0.210 0.000 1.107 227 S HN 1.136 nan 8.310 nan 0.000 0.471 228 I N -1.995 118.563 120.570 -0.018 0.000 2.969 228 I HA 0.827 4.997 4.170 0.000 0.000 0.307 228 I C -0.988 175.156 176.117 0.044 0.000 1.149 228 I CA -0.943 60.390 61.300 0.055 0.000 1.008 228 I CB 2.181 40.192 38.000 0.019 0.000 1.232 228 I HN 0.738 nan 8.210 nan 0.000 0.435 229 E N 1.986 122.241 120.200 0.091 0.000 2.227 229 E HA 0.511 4.861 4.350 0.000 0.000 0.268 229 E C -1.442 175.186 176.600 0.046 0.000 0.907 229 E CA -0.790 55.652 56.400 0.071 0.000 0.786 229 E CB 2.418 32.189 29.700 0.118 0.000 1.191 229 E HN 0.735 nan 8.360 nan 0.000 0.411 230 E N 0.277 120.501 120.200 0.041 0.000 2.367 230 E HA 0.696 5.046 4.350 0.000 0.000 0.273 230 E C -1.344 175.278 176.600 0.036 0.000 0.903 230 E CA -0.973 55.449 56.400 0.037 0.000 0.764 230 E CB 1.989 31.722 29.700 0.055 0.000 1.252 230 E HN 0.208 nan 8.360 nan 0.000 0.446 231 S N 1.866 117.584 115.700 0.029 0.000 2.546 231 S HA 0.272 4.742 4.470 0.000 0.000 0.272 231 S C -0.473 174.141 174.600 0.022 0.000 1.140 231 S CA -0.853 57.362 58.200 0.024 0.000 0.920 231 S CB 1.099 64.310 63.200 0.020 0.000 1.083 231 S HN 0.869 nan 8.310 nan 0.000 0.476 232 N N 1.214 119.926 118.700 0.020 0.000 2.707 232 N HA -0.263 4.477 4.740 0.000 0.000 0.253 232 N C 0.657 176.183 175.510 0.026 0.000 0.998 232 N CA 0.949 54.010 53.050 0.018 0.000 0.751 232 N CB -1.830 36.663 38.487 0.011 0.000 0.920 232 N HN 1.751 nan 8.380 nan 0.000 0.539 233 G N -2.536 106.293 108.800 0.048 0.000 2.160 233 G HA2 -0.160 3.800 3.960 0.000 0.000 0.251 233 G HA3 -0.160 3.800 3.960 0.000 0.000 0.251 233 G C -0.146 174.769 174.900 0.025 0.000 1.008 233 G CA 0.555 45.700 45.100 0.076 0.000 0.724 233 G HN 1.506 nan 8.290 nan 0.000 0.514 234 V N -0.494 119.425 119.914 0.008 0.000 2.888 234 V HA 0.771 4.891 4.120 0.000 0.000 0.309 234 V C 0.313 176.395 176.094 -0.020 0.000 1.114 234 V CA -0.909 61.376 62.300 -0.025 0.000 0.940 234 V CB 1.811 33.621 31.823 -0.021 0.000 1.021 234 V HN 0.975 nan 8.190 nan 0.000 0.426 235 L N 5.184 126.382 121.223 -0.041 0.000 2.543 235 L HA 0.311 4.651 4.340 0.000 0.000 0.285 235 L C 1.351 178.221 176.870 -0.000 0.000 1.236 235 L CA 2.067 56.893 54.840 -0.023 0.000 0.871 235 L CB 1.397 43.435 42.059 -0.034 0.000 1.121 235 L HN 1.054 nan 8.230 nan 0.000 0.501 236 T N 1.422 115.985 114.554 0.015 0.000 3.028 236 T HA 0.319 4.669 4.350 0.000 0.000 0.250 236 T C 0.385 175.100 174.700 0.026 0.000 0.979 236 T CA 0.022 62.135 62.100 0.022 0.000 1.004 236 T CB 0.106 68.990 68.868 0.027 0.000 1.120 236 T HN 0.707 nan 8.240 nan 0.000 0.482 237 R N -0.197 120.325 120.500 0.036 0.000 2.716 237 R HA 0.726 5.066 4.340 0.000 0.000 0.271 237 R C -2.378 173.952 176.300 0.050 0.000 1.028 237 R CA -0.954 55.161 56.100 0.025 0.000 0.883 237 R CB 1.547 31.842 30.300 -0.008 0.000 1.250 237 R HN 0.032 nan 8.270 nan 0.000 0.465 238 V N 1.571 121.489 119.914 0.007 0.000 2.487 238 V HA 0.345 4.465 4.120 0.000 0.000 0.298 238 V C -0.967 175.085 176.094 -0.071 0.000 1.028 238 V CA -0.891 61.425 62.300 0.027 0.000 0.860 238 V CB 1.478 33.306 31.823 0.009 0.000 0.991 238 V HN 0.669 nan 8.190 nan 0.000 0.427 239 H N 4.337 123.334 119.070 -0.121 0.000 2.527 239 H HA 0.695 5.251 4.556 0.000 0.000 0.321 239 H C -0.549 174.593 175.328 -0.310 0.000 1.087 239 H CA -0.317 55.612 56.048 -0.198 0.000 1.337 239 H CB 1.131 30.809 29.762 -0.141 0.000 1.440 239 H HN 0.385 nan 8.280 nan 0.000 0.490 240 L N 3.141 124.069 121.223 -0.491 0.000 2.322 240 L HA 0.635 4.976 4.340 0.000 0.000 0.269 240 L C -0.178 176.252 176.870 -0.733 0.000 1.012 240 L CA -0.777 53.629 54.840 -0.724 0.000 0.815 240 L CB 1.444 42.742 42.059 -1.268 0.000 1.295 240 L HN 0.729 nan 8.230 nan 0.000 0.438 241 R N -0.402 119.766 120.500 -0.553 0.000 2.515 241 R HA 0.752 5.092 4.340 0.000 0.000 0.278 241 R C -1.342 174.829 176.300 -0.215 0.000 1.107 241 R CA -0.520 55.378 56.100 -0.337 0.000 0.945 241 R CB 1.325 31.519 30.300 -0.178 0.000 1.219 241 R HN 0.470 nan 8.270 nan 0.000 0.434 242 S N 1.056 116.702 115.700 -0.089 0.000 2.693 242 S HA 0.181 4.651 4.470 0.000 0.000 0.276 242 S C 0.899 175.510 174.600 0.017 0.000 1.192 242 S CA -0.822 57.396 58.200 0.030 0.000 0.994 242 S CB 1.700 65.004 63.200 0.173 0.000 1.012 242 S HN 0.645 nan 8.310 nan 0.000 0.550 243 S N 1.775 117.489 115.700 0.024 0.000 2.419 243 S HA -0.141 4.329 4.470 0.000 0.000 0.235 243 S C 1.513 176.123 174.600 0.017 0.000 1.019 243 S CA 1.522 59.728 58.200 0.010 0.000 0.982 243 S CB -0.383 62.822 63.200 0.008 0.000 0.789 243 S HN 0.865 nan 8.310 nan 0.000 0.490 244 D N -0.155 120.267 120.400 0.036 0.000 2.340 244 D HA 0.161 4.801 4.640 0.000 0.000 0.220 244 D C 1.176 177.498 176.300 0.036 0.000 1.039 244 D CA 0.787 54.808 54.000 0.035 0.000 0.866 244 D CB -0.364 40.463 40.800 0.045 0.000 0.913 244 D HN 0.410 nan 8.370 nan 0.000 0.523 245 G N 0.175 108.995 108.800 0.034 0.000 2.141 245 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 245 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 245 G C 0.108 175.041 174.900 0.054 0.000 0.982 245 G CA 0.136 45.253 45.100 0.027 0.000 0.662 245 G HN 0.378 nan 8.290 nan 0.000 0.527 246 S N 0.586 116.348 115.700 0.103 0.000 2.510 246 S HA 0.503 4.973 4.470 0.000 0.000 0.279 246 S C 0.254 174.972 174.600 0.198 0.000 1.284 246 S CA 0.171 58.488 58.200 0.195 0.000 1.059 246 S CB 1.387 64.763 63.200 0.292 0.000 0.901 246 S HN 0.463 nan 8.310 nan 0.000 0.491 247 K N 2.410 122.930 120.400 0.200 0.000 2.426 247 K HA 0.534 4.854 4.320 0.000 0.000 0.254 247 K C -1.096 175.638 176.600 0.223 0.000 0.936 247 K CA -0.618 55.706 56.287 0.062 0.000 0.801 247 K CB 1.666 34.174 32.500 0.013 0.000 1.139 247 K HN 0.790 nan 8.250 nan 0.000 0.424 248 W N -0.059 121.189 121.300 -0.086 0.000 3.075 248 W HA 0.549 5.209 4.660 0.000 0.000 0.334 248 W C -1.077 175.341 176.519 -0.167 0.000 1.243 248 W CA -1.003 56.274 57.345 -0.114 0.000 1.170 248 W CB 0.950 30.329 29.460 -0.134 0.000 1.452 248 W HN 0.350 nan 8.180 nan 0.000 0.572 249 T N 1.560 116.093 114.554 -0.034 0.000 2.856 249 T HA 0.690 5.040 4.350 0.000 0.000 0.283 249 T C -1.187 173.491 174.700 -0.037 0.000 1.008 249 T CA -0.474 61.457 62.100 -0.282 0.000 0.997 249 T CB 0.906 69.450 68.868 -0.540 0.000 0.992 249 T HN 1.267 nan 8.240 nan 0.000 0.454 250 V N 1.974 121.854 119.914 -0.058 0.000 2.789 250 V HA 0.657 4.778 4.120 0.000 0.000 0.311 250 V C -0.284 175.820 176.094 0.017 0.000 1.073 250 V CA -1.158 61.173 62.300 0.053 0.000 0.921 250 V CB 1.814 33.732 31.823 0.159 0.000 1.009 250 V HN 0.941 nan 8.190 nan 0.000 0.426 251 E N 2.622 122.843 120.200 0.035 0.000 2.351 251 E HA 0.551 4.901 4.350 0.000 0.000 0.266 251 E C -0.038 176.588 176.600 0.043 0.000 1.031 251 E CA 0.228 56.646 56.400 0.030 0.000 0.911 251 E CB 1.416 31.135 29.700 0.032 0.000 0.986 251 E HN 1.104 nan 8.360 nan 0.000 0.446 252 A N 3.243 126.084 122.820 0.036 0.000 2.459 252 A HA 0.244 4.564 4.320 0.000 0.000 0.296 252 A C -0.274 177.328 177.584 0.031 0.000 1.039 252 A CA -0.702 51.361 52.037 0.043 0.000 0.698 252 A CB 1.570 20.599 19.000 0.050 0.000 1.261 252 A HN 0.529 nan 8.150 nan 0.000 0.405 253 D N 0.365 120.784 120.400 0.031 0.000 2.277 253 D HA 0.122 4.762 4.640 0.000 0.000 0.209 253 D C 0.267 176.571 176.300 0.007 0.000 0.970 253 D CA 1.115 55.124 54.000 0.014 0.000 0.874 253 D CB 0.399 41.206 40.800 0.012 0.000 0.982 253 D HN 0.425 nan 8.370 nan 0.000 0.504 254 R N 0.330 120.850 120.500 0.033 0.000 2.686 254 R HA 0.468 4.808 4.340 0.000 0.000 0.286 254 R C -0.961 175.392 176.300 0.087 0.000 0.969 254 R CA -0.704 55.426 56.100 0.050 0.000 0.898 254 R CB 2.035 32.364 30.300 0.047 0.000 1.183 254 R HN 0.043 nan 8.270 nan 0.000 0.456 255 L N 3.363 124.633 121.223 0.080 0.000 2.349 255 L HA 0.458 4.798 4.340 0.000 0.000 0.278 255 L C -1.272 175.652 176.870 0.091 0.000 0.996 255 L CA -1.093 53.779 54.840 0.054 0.000 0.825 255 L CB 1.673 43.713 42.059 -0.033 0.000 1.243 255 L HN 0.360 nan 8.230 nan 0.000 0.412 256 L N 6.666 127.947 121.223 0.096 0.000 2.345 256 L HA 0.533 4.873 4.340 0.000 0.000 0.274 256 L C -0.904 175.958 176.870 -0.013 0.000 0.999 256 L CA 0.041 54.920 54.840 0.064 0.000 0.849 256 L CB 1.263 43.343 42.059 0.035 0.000 1.220 256 L HN 0.405 nan 8.230 nan 0.000 0.422 257 I N 6.451 126.984 120.570 -0.061 0.000 2.306 257 I HA 0.291 4.461 4.170 0.000 0.000 0.288 257 I C -0.766 175.382 176.117 0.051 0.000 1.036 257 I CA -0.325 60.977 61.300 0.005 0.000 1.221 257 I CB 1.015 39.023 38.000 0.013 0.000 1.385 257 I HN 0.335 nan 8.210 nan 0.000 0.472 258 L N 8.403 129.644 121.223 0.030 0.000 2.556 258 L HA 0.351 4.691 4.340 0.000 0.000 0.243 258 L C 0.470 177.340 176.870 -0.000 0.000 1.331 258 L CA 0.158 54.996 54.840 -0.003 0.000 0.927 258 L CB 0.400 42.464 42.059 0.007 0.000 1.219 258 L HN 0.625 nan 8.230 nan 0.000 0.490 259 I N -1.814 118.749 120.570 -0.011 0.000 3.877 259 I HA 0.666 4.836 4.170 0.000 0.000 0.332 259 I C 0.960 177.056 176.117 -0.035 0.000 1.525 259 I CA -0.247 61.066 61.300 0.022 0.000 1.146 259 I CB 0.321 38.364 38.000 0.072 0.000 1.137 259 I HN 0.432 nan 8.210 nan 0.000 0.424 260 G N 1.772 110.466 108.800 -0.176 0.000 2.466 260 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 260 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 260 G C -0.814 173.738 174.900 -0.580 0.000 1.237 260 G CA -0.420 44.537 45.100 -0.237 0.000 0.954 260 G HN 0.245 nan 8.290 nan 0.000 0.580 261 F N 0.848 120.867 119.950 0.115 0.000 2.599 261 F HA 0.641 5.168 4.527 0.000 0.000 0.311 261 F C 0.651 176.473 175.800 0.037 0.000 1.076 261 F CA -0.891 57.168 58.000 0.099 0.000 0.937 261 F CB 2.145 41.266 39.000 0.200 0.000 1.282 261 F HN 0.433 nan 8.300 nan 0.000 0.460 262 K N 0.445 120.952 120.400 0.178 0.000 2.202 262 K HA 0.423 4.743 4.320 0.000 0.000 0.264 262 K C -0.303 176.306 176.600 0.014 0.000 1.010 262 K CA -0.338 55.986 56.287 0.062 0.000 0.940 262 K CB 1.327 33.838 32.500 0.018 0.000 0.983 262 K HN 0.510 nan 8.250 nan 0.000 0.475 263 S N 2.684 118.375 115.700 -0.014 0.000 2.542 263 S HA 0.255 4.725 4.470 0.000 0.000 0.245 263 S C -1.153 173.414 174.600 -0.056 0.000 1.325 263 S CA -0.681 57.490 58.200 -0.048 0.000 1.176 263 S CB -0.190 62.995 63.200 -0.025 0.000 1.045 263 S HN 0.663 nan 8.310 nan 0.000 0.481 264 N N 2.792 121.446 118.700 -0.077 0.000 2.927 264 N HA 0.301 5.041 4.740 0.000 0.000 0.248 264 N C 0.234 175.684 175.510 -0.100 0.000 1.443 264 N CA -0.572 52.432 53.050 -0.076 0.000 0.870 264 N CB 0.870 39.320 38.487 -0.062 0.000 1.444 264 N HN 0.422 nan 8.380 nan 0.000 0.519 265 L N 1.392 122.554 121.223 -0.102 0.000 2.633 265 L HA 0.138 4.478 4.340 0.000 0.000 0.235 265 L C 1.781 178.553 176.870 -0.162 0.000 1.163 265 L CA 1.015 55.772 54.840 -0.138 0.000 0.859 265 L CB -1.180 40.796 42.059 -0.137 0.000 0.973 265 L HN 0.876 nan 8.230 nan 0.000 0.451 266 G N 1.140 109.867 108.800 -0.121 0.000 2.622 266 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 266 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 266 G C -1.187 173.644 174.900 -0.115 0.000 1.226 266 G CA 0.298 45.336 45.100 -0.104 0.000 0.997 266 G HN 0.266 nan 8.290 nan 0.000 0.551 267 P HA 0.042 nan 4.420 nan 0.000 0.223 267 P C 1.994 179.118 177.300 -0.293 0.000 1.151 267 P CA 1.527 64.563 63.100 -0.107 0.000 0.787 267 P CB -0.175 31.504 31.700 -0.034 0.000 0.788 268 L N -1.220 119.687 121.223 -0.527 0.000 2.552 268 L HA 0.090 4.430 4.340 0.000 0.000 0.227 268 L C 2.511 179.124 176.870 -0.428 0.000 1.146 268 L CA 0.672 54.941 54.840 -0.952 0.000 0.858 268 L CB -1.038 40.474 42.059 -0.911 0.000 0.969 268 L HN -0.094 nan 8.230 nan 0.000 0.451 269 A N 0.738 123.431 122.820 -0.212 0.000 2.014 269 A HA -0.082 4.239 4.320 0.000 0.000 0.218 269 A C 2.216 179.812 177.584 0.020 0.000 1.163 269 A CA 0.967 52.960 52.037 -0.074 0.000 0.652 269 A CB -0.235 18.730 19.000 -0.059 0.000 0.808 269 A HN 0.400 nan 8.150 nan 0.000 0.449 270 R N -1.739 118.796 120.500 0.059 0.000 2.427 270 R HA 0.072 4.412 4.340 0.000 0.000 0.262 270 R C -0.956 175.558 176.300 0.357 0.000 0.943 270 R CA -0.545 55.653 56.100 0.164 0.000 1.081 270 R CB 0.203 30.584 30.300 0.135 0.000 1.166 270 R HN 0.466 nan 8.270 nan 0.000 0.534 271 W N 1.448 122.807 121.300 0.098 0.000 2.287 271 W HA 0.141 4.802 4.660 0.000 0.000 0.313 271 W C 0.296 176.890 176.519 0.124 0.000 1.267 271 W CA -1.350 56.091 57.345 0.160 0.000 1.201 271 W CB 0.344 29.950 29.460 0.243 0.000 1.196 271 W HN -0.050 nan 8.180 nan 0.000 0.536 272 D N 4.361 124.946 120.400 0.308 0.000 2.767 272 D HA 0.089 4.730 4.640 0.000 0.000 0.231 272 D C -0.196 176.216 176.300 0.185 0.000 1.105 272 D CA 0.513 54.627 54.000 0.190 0.000 1.024 272 D CB -0.225 40.645 40.800 0.117 0.000 1.123 272 D HN 0.114 nan 8.370 nan 0.000 0.470 273 L N 0.253 121.599 121.223 0.205 0.000 2.346 273 L HA 0.275 4.615 4.340 0.000 0.000 0.274 273 L C 0.790 177.733 176.870 0.121 0.000 1.007 273 L CA -0.957 53.983 54.840 0.166 0.000 0.818 273 L CB 2.303 44.481 42.059 0.198 0.000 1.284 273 L HN -0.046 nan 8.230 nan 0.000 0.424 274 E N 2.764 123.025 120.200 0.102 0.000 2.558 274 E HA 0.136 4.486 4.350 0.000 0.000 0.255 274 E C -1.252 175.410 176.600 0.103 0.000 0.968 274 E CA 0.090 56.547 56.400 0.095 0.000 0.939 274 E CB 0.531 30.285 29.700 0.091 0.000 0.921 274 E HN 0.364 nan 8.360 nan 0.000 0.477 275 L N 4.525 125.803 121.223 0.092 0.000 2.322 275 L HA 0.511 4.851 4.340 0.000 0.000 0.269 275 L C -0.899 176.039 176.870 0.114 0.000 1.012 275 L CA -1.134 53.755 54.840 0.081 0.000 0.815 275 L CB 1.377 43.454 42.059 0.031 0.000 1.295 275 L HN 0.587 nan 8.230 nan 0.000 0.438 276 Y N 0.942 121.184 120.300 -0.097 0.000 2.287 276 Y HA 0.179 4.729 4.550 0.000 0.000 0.325 276 Y C -0.668 175.064 175.900 -0.280 0.000 1.139 276 Y CA -0.676 57.290 58.100 -0.224 0.000 1.167 276 Y CB 0.917 39.151 38.460 -0.378 0.000 1.158 276 Y HN 0.733 nan 8.280 nan 0.000 0.434 277 E N 4.506 124.438 120.200 -0.447 0.000 2.252 277 E HA -0.325 4.025 4.350 0.000 0.000 0.199 277 E C -0.070 176.437 176.600 -0.156 0.000 1.352 277 E CA 0.894 57.093 56.400 -0.335 0.000 0.682 277 E CB -0.946 28.506 29.700 -0.415 0.000 1.142 277 E HN 0.892 nan 8.360 nan 0.000 0.367 278 N N -2.871 115.762 118.700 -0.112 0.000 2.753 278 N HA -0.263 4.477 4.740 0.000 0.000 0.251 278 N C -0.605 174.883 175.510 -0.036 0.000 1.097 278 N CA 1.581 54.590 53.050 -0.068 0.000 0.786 278 N CB -0.735 37.712 38.487 -0.067 0.000 1.137 278 N HN 0.631 nan 8.380 nan 0.000 0.566 279 A N -0.474 122.342 122.820 -0.007 0.000 2.423 279 A HA 0.785 5.105 4.320 0.000 0.000 0.304 279 A C -0.306 177.329 177.584 0.084 0.000 1.104 279 A CA -0.660 51.406 52.037 0.048 0.000 0.757 279 A CB 1.154 20.219 19.000 0.108 0.000 1.313 279 A HN 0.127 nan 8.150 nan 0.000 0.423 280 L N 1.727 123.006 121.223 0.094 0.000 2.281 280 L HA 0.302 4.643 4.340 0.000 0.000 0.285 280 L C -0.236 176.734 176.870 0.166 0.000 1.074 280 L CA -0.615 54.289 54.840 0.107 0.000 0.817 280 L CB 1.213 43.316 42.059 0.073 0.000 1.168 280 L HN 0.467 nan 8.230 nan 0.000 0.434 281 V N 4.767 124.786 119.914 0.175 0.000 2.715 281 V HA 0.199 4.319 4.120 0.000 0.000 0.299 281 V C 0.240 176.412 176.094 0.131 0.000 1.054 281 V CA -0.101 62.322 62.300 0.204 0.000 1.077 281 V CB 1.640 33.573 31.823 0.183 0.000 0.972 281 V HN 0.473 nan 8.190 nan 0.000 0.484 282 V N 3.830 123.819 119.914 0.124 0.000 2.888 282 V HA 0.425 4.545 4.120 0.000 0.000 0.309 282 V C -0.668 175.438 176.094 0.019 0.000 1.114 282 V CA -0.763 61.582 62.300 0.077 0.000 0.940 282 V CB 2.393 34.295 31.823 0.133 0.000 1.021 282 V HN 1.103 nan 8.190 nan 0.000 0.426 283 D N 2.777 123.151 120.400 -0.042 0.000 2.469 283 D HA 0.140 4.780 4.640 0.000 0.000 0.278 283 D C 1.386 177.563 176.300 -0.206 0.000 1.231 283 D CA 0.384 54.321 54.000 -0.106 0.000 1.075 283 D CB 0.548 41.287 40.800 -0.102 0.000 1.121 283 D HN 0.501 nan 8.370 nan 0.000 0.571 284 S N -1.787 113.726 115.700 -0.312 0.000 2.507 284 S HA -0.172 4.298 4.470 0.000 0.000 0.235 284 S C 0.930 175.233 174.600 -0.495 0.000 0.988 284 S CA 0.805 58.739 58.200 -0.444 0.000 0.944 284 S CB -0.884 62.022 63.200 -0.489 0.000 0.762 284 S HN 0.585 nan 8.310 nan 0.000 0.526 285 H N 0.445 119.402 119.070 -0.188 0.000 2.542 285 H HA 0.404 4.960 4.556 0.000 0.000 0.283 285 H C 0.287 175.603 175.328 -0.020 0.000 1.059 285 H CA 0.004 55.947 56.048 -0.175 0.000 1.162 285 H CB 0.305 29.760 29.762 -0.512 0.000 1.539 285 H HN 0.100 nan 8.280 nan 0.000 0.543 286 M N -0.238 119.382 119.600 0.034 0.000 2.899 286 M HA -0.235 4.245 4.480 0.000 0.000 0.195 286 M C -0.034 176.369 176.300 0.172 0.000 0.603 286 M CA 0.759 56.127 55.300 0.113 0.000 0.712 286 M CB -1.975 30.715 32.600 0.150 0.000 2.569 286 M HN 0.318 nan 8.290 nan 0.000 0.406 287 K N 2.022 122.425 120.400 0.006 0.000 2.201 287 K HA 0.415 4.736 4.320 0.000 0.000 0.278 287 K C 0.950 177.448 176.600 -0.170 0.000 1.027 287 K CA 0.352 56.468 56.287 -0.284 0.000 0.909 287 K CB 1.277 33.548 32.500 -0.382 0.000 1.062 287 K HN 0.349 nan 8.250 nan 0.000 0.465 288 T N 0.113 114.552 114.554 -0.191 0.000 2.753 288 T HA 0.037 4.387 4.350 0.000 0.000 0.309 288 T C 1.274 175.926 174.700 -0.080 0.000 1.043 288 T CA -0.223 61.828 62.100 -0.082 0.000 0.964 288 T CB 0.760 69.603 68.868 -0.043 0.000 1.206 288 T HN 0.513 nan 8.240 nan 0.000 0.528 289 S N -0.533 115.157 115.700 -0.017 0.000 2.400 289 S HA 0.003 4.473 4.470 0.000 0.000 0.232 289 S C 0.879 175.473 174.600 -0.010 0.000 1.025 289 S CA 0.425 58.626 58.200 0.001 0.000 0.993 289 S CB -0.435 62.788 63.200 0.039 0.000 0.808 289 S HN 0.594 nan 8.310 nan 0.000 0.478 290 V N 3.553 123.455 119.914 -0.020 0.000 2.383 290 V HA 0.225 4.345 4.120 0.000 0.000 0.275 290 V C -0.344 175.686 176.094 -0.106 0.000 1.036 290 V CA -0.958 61.339 62.300 -0.004 0.000 0.889 290 V CB 0.996 32.869 31.823 0.084 0.000 0.985 290 V HN 0.164 nan 8.190 nan 0.000 0.459 291 D N 3.738 124.081 120.400 -0.095 0.000 2.488 291 D HA 0.346 4.986 4.640 0.000 0.000 0.238 291 D C 1.283 177.263 176.300 -0.534 0.000 1.138 291 D CA 1.748 55.600 54.000 -0.247 0.000 0.873 291 D CB 0.797 41.579 40.800 -0.030 0.000 1.183 291 D HN 0.962 nan 8.370 nan 0.000 0.458 292 G N 1.107 109.367 108.800 -0.900 0.000 2.162 292 G HA2 -0.268 3.693 3.960 0.000 0.000 0.260 292 G HA3 -0.268 3.693 3.960 0.000 0.000 0.260 292 G C 0.014 174.605 174.900 -0.515 0.000 0.976 292 G CA 0.224 44.812 45.100 -0.854 0.000 0.655 292 G HN 0.466 nan 8.290 nan 0.000 0.533 293 L N 0.771 121.687 121.223 -0.512 0.000 2.319 293 L HA 0.828 5.168 4.340 0.000 0.000 0.281 293 L C -0.647 175.966 176.870 -0.428 0.000 1.005 293 L CA -1.711 52.891 54.840 -0.396 0.000 0.828 293 L CB 0.813 42.718 42.059 -0.256 0.000 1.227 293 L HN 0.123 nan 8.230 nan 0.000 0.415 294 Y N 3.090 123.303 120.300 -0.144 0.000 2.598 294 Y HA 0.877 5.427 4.550 0.000 0.000 0.340 294 Y C 0.121 175.999 175.900 -0.036 0.000 1.038 294 Y CA -0.683 57.377 58.100 -0.067 0.000 1.100 294 Y CB 2.148 40.575 38.460 -0.054 0.000 1.281 294 Y HN 0.652 nan 8.280 nan 0.000 0.488 295 A N 0.828 123.746 122.820 0.164 0.000 2.475 295 A HA 0.971 5.291 4.320 0.000 0.000 0.301 295 A C -1.523 176.138 177.584 0.129 0.000 1.059 295 A CA -0.308 51.797 52.037 0.114 0.000 0.710 295 A CB 1.300 20.351 19.000 0.084 0.000 1.288 295 A HN 1.082 nan 8.150 nan 0.000 0.408 296 A N 0.474 123.358 122.820 0.106 0.000 2.594 296 A HA 1.006 5.326 4.320 0.000 0.000 0.295 296 A C 0.310 177.953 177.584 0.099 0.000 1.071 296 A CA 0.327 52.434 52.037 0.116 0.000 0.685 296 A CB 0.834 19.898 19.000 0.107 0.000 1.285 296 A HN 2.938 nan 8.150 nan 0.000 0.405 297 G N 0.893 109.759 108.800 0.109 0.000 2.587 297 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 297 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 297 G C 0.165 175.103 174.900 0.063 0.000 1.327 297 G CA 0.595 45.746 45.100 0.084 0.000 0.898 297 G HN 0.854 nan 8.290 nan 0.000 0.551 298 D N -0.482 119.944 120.400 0.045 0.000 2.239 298 D HA -0.091 4.549 4.640 0.000 0.000 0.202 298 D C 2.289 178.605 176.300 0.026 0.000 0.993 298 D CA 1.418 55.436 54.000 0.029 0.000 0.874 298 D CB -0.028 40.784 40.800 0.019 0.000 0.922 298 D HN 0.441 nan 8.370 nan 0.000 0.464 299 I N -0.278 120.306 120.570 0.024 0.000 2.761 299 I HA -0.032 4.138 4.170 0.000 0.000 0.261 299 I C 0.658 176.811 176.117 0.060 0.000 1.198 299 I CA 0.080 61.391 61.300 0.020 0.000 1.482 299 I CB 0.105 38.100 38.000 -0.009 0.000 1.100 299 I HN -0.121 nan 8.210 nan 0.000 0.445 300 A N -0.092 122.778 122.820 0.082 0.000 2.327 300 A HA 0.305 4.625 4.320 0.000 0.000 0.283 300 A C -1.188 176.467 177.584 0.119 0.000 1.127 300 A CA -0.072 52.040 52.037 0.125 0.000 0.810 300 A CB 0.208 19.306 19.000 0.163 0.000 1.066 300 A HN 0.362 nan 8.150 nan 0.000 0.492 301 Y N 2.203 122.517 120.300 0.024 0.000 2.425 301 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 301 Y C -1.186 174.711 175.900 -0.006 0.000 0.969 301 Y CA -0.927 57.128 58.100 -0.075 0.000 1.052 301 Y CB 1.614 40.070 38.460 -0.006 0.000 1.215 301 Y HN 0.777 nan 8.280 nan 0.000 0.451 302 Y N 3.040 122.725 120.300 -1.026 0.000 2.581 302 Y HA 0.703 5.254 4.550 0.000 0.000 0.337 302 Y C -3.167 172.096 175.900 -1.062 0.000 1.108 302 Y CA -3.517 54.077 58.100 -0.844 0.000 1.033 302 Y CB 0.733 38.973 38.460 -0.367 0.000 1.318 302 Y HN 0.403 nan 8.280 nan 0.000 0.459 303 P HA 0.146 nan 4.420 nan 0.000 0.260 303 P C 0.858 178.057 177.300 -0.168 0.000 1.172 303 P CA 2.604 65.533 63.100 -0.285 0.000 0.760 303 P CB 0.470 32.113 31.700 -0.095 0.000 0.773 304 G N 1.627 110.325 108.800 -0.170 0.000 2.175 304 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 304 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 304 G C 0.362 175.145 174.900 -0.194 0.000 0.982 304 G CA -0.379 44.664 45.100 -0.095 0.000 0.641 304 G HN 0.582 nan 8.290 nan 0.000 0.527 305 K N 1.046 121.130 120.400 -0.528 0.000 2.472 305 K HA 0.313 4.633 4.320 0.000 0.000 0.280 305 K C 0.666 177.129 176.600 -0.228 0.000 1.028 305 K CA 0.205 56.101 56.287 -0.650 0.000 1.045 305 K CB -0.127 31.830 32.500 -0.904 0.000 0.902 305 K HN 0.461 nan 8.250 nan 0.000 0.478 306 L N 4.696 125.841 121.223 -0.129 0.000 2.317 306 L HA 0.381 4.721 4.340 0.000 0.000 0.281 306 L C 0.641 177.497 176.870 -0.024 0.000 1.024 306 L CA -0.726 54.089 54.840 -0.042 0.000 0.810 306 L CB 1.415 43.471 42.059 -0.005 0.000 1.240 306 L HN 0.302 nan 8.230 nan 0.000 0.427 307 K N 5.795 126.193 120.400 -0.002 0.000 2.180 307 K HA 0.444 4.764 4.320 0.000 0.000 0.250 307 K C -0.562 176.056 176.600 0.030 0.000 1.135 307 K CA -0.039 56.257 56.287 0.015 0.000 1.037 307 K CB 0.093 32.605 32.500 0.020 0.000 1.624 307 K HN 0.537 nan 8.250 nan 0.000 0.382 308 I N -2.668 117.923 120.570 0.035 0.000 3.174 308 I HA 0.350 4.520 4.170 0.000 0.000 0.313 308 I C 0.907 177.053 176.117 0.048 0.000 1.155 308 I CA -1.120 60.206 61.300 0.044 0.000 0.977 308 I CB 1.242 39.265 38.000 0.038 0.000 1.248 308 I HN 0.066 nan 8.210 nan 0.000 0.453 309 I N 0.418 121.016 120.570 0.047 0.000 2.163 309 I HA -0.214 3.956 4.170 0.000 0.000 0.240 309 I C 2.451 178.574 176.117 0.010 0.000 1.081 309 I CA 1.597 62.913 61.300 0.027 0.000 1.353 309 I CB -0.323 37.682 38.000 0.009 0.000 1.054 309 I HN 0.809 nan 8.210 nan 0.000 0.407 310 Q N 0.437 120.243 119.800 0.010 0.000 2.133 310 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 310 Q C 2.226 178.243 176.000 0.029 0.000 0.991 310 Q CA 2.631 58.437 55.803 0.005 0.000 0.867 310 Q CB -0.545 28.206 28.738 0.022 0.000 0.911 310 Q HN 0.350 nan 8.270 nan 0.000 0.417 311 T N -1.384 113.202 114.554 0.052 0.000 2.896 311 T HA 0.017 4.367 4.350 0.000 0.000 0.263 311 T C 1.460 176.224 174.700 0.107 0.000 1.050 311 T CA 0.995 63.146 62.100 0.085 0.000 1.140 311 T CB -0.541 68.377 68.868 0.083 0.000 0.877 311 T HN 0.573 nan 8.240 nan 0.000 0.457 312 G N 1.359 110.213 108.800 0.090 0.000 2.442 312 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 312 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 312 G C 1.475 176.459 174.900 0.140 0.000 1.141 312 G CA 0.637 45.802 45.100 0.108 0.000 0.763 312 G HN 0.477 nan 8.290 nan 0.000 0.554 313 L N 0.611 121.898 121.223 0.108 0.000 2.017 313 L HA -0.107 4.233 4.340 0.000 0.000 0.208 313 L C 3.199 180.249 176.870 0.301 0.000 1.073 313 L CA 1.337 56.274 54.840 0.161 0.000 0.745 313 L CB -0.610 41.349 42.059 -0.168 0.000 0.894 313 L HN 0.166 nan 8.230 nan 0.000 0.432 314 S N -0.269 115.538 115.700 0.179 0.000 2.359 314 S HA -0.228 4.242 4.470 0.000 0.000 0.224 314 S C 1.865 176.551 174.600 0.143 0.000 1.035 314 S CA 1.610 59.909 58.200 0.165 0.000 1.018 314 S CB -0.250 63.014 63.200 0.107 0.000 0.876 314 S HN 0.454 nan 8.310 nan 0.000 0.448 315 E N 1.088 121.370 120.200 0.136 0.000 2.110 315 E HA -0.067 4.283 4.350 0.000 0.000 0.193 315 E C 2.326 178.986 176.600 0.101 0.000 0.988 315 E CA 0.948 57.413 56.400 0.110 0.000 0.804 315 E CB -0.246 29.544 29.700 0.151 0.000 0.745 315 E HN 0.513 nan 8.360 nan 0.000 0.458 316 A N 0.816 123.720 122.820 0.141 0.000 1.902 316 A HA -0.182 4.138 4.320 0.000 0.000 0.217 316 A C 2.366 179.962 177.584 0.019 0.000 1.181 316 A CA 1.862 53.958 52.037 0.100 0.000 0.623 316 A CB -0.906 18.207 19.000 0.188 0.000 0.818 316 A HN 0.187 nan 8.150 nan 0.000 0.443 317 T N 0.074 114.673 114.554 0.074 0.000 2.759 317 T HA -0.158 4.192 4.350 0.000 0.000 0.269 317 T C 1.902 176.590 174.700 -0.019 0.000 1.042 317 T CA 1.926 64.024 62.100 -0.003 0.000 1.140 317 T CB -0.300 68.633 68.868 0.108 0.000 0.864 317 T HN 0.460 nan 8.240 nan 0.000 0.455 318 M N 0.587 120.198 119.600 0.018 0.000 2.236 318 M HA 0.120 4.600 4.480 0.000 0.000 0.266 318 M C 2.802 179.105 176.300 0.005 0.000 1.070 318 M CA 1.088 56.402 55.300 0.023 0.000 1.137 318 M CB -0.355 32.261 32.600 0.027 0.000 1.378 318 M HN 0.285 nan 8.290 nan 0.000 0.426 319 A N 0.189 122.988 122.820 -0.035 0.000 1.851 319 A HA -0.131 4.189 4.320 0.000 0.000 0.216 319 A C 2.229 179.565 177.584 -0.412 0.000 1.195 319 A CA 1.921 53.850 52.037 -0.180 0.000 0.622 319 A CB -1.153 17.785 19.000 -0.104 0.000 0.831 319 A HN 0.263 nan 8.150 nan 0.000 0.444 320 V N 0.328 120.076 119.914 -0.277 0.000 2.287 320 V HA -0.296 3.824 4.120 0.000 0.000 0.248 320 V C 2.682 178.636 176.094 -0.233 0.000 1.053 320 V CA 2.560 64.692 62.300 -0.280 0.000 1.027 320 V CB -0.959 30.722 31.823 -0.236 0.000 0.646 320 V HN 0.711 nan 8.190 nan 0.000 0.447 321 R N -0.029 120.376 120.500 -0.158 0.000 2.097 321 R HA -0.233 4.107 4.340 0.000 0.000 0.236 321 R C 2.479 178.729 176.300 -0.084 0.000 1.135 321 R CA 2.302 58.339 56.100 -0.104 0.000 0.934 321 R CB -1.017 29.256 30.300 -0.046 0.000 0.846 321 R HN 0.680 nan 8.270 nan 0.000 0.431 322 H N -0.004 118.983 119.070 -0.140 0.000 2.423 322 H HA -0.052 4.504 4.556 0.000 0.000 0.297 322 H C 1.820 177.102 175.328 -0.075 0.000 1.075 322 H CA 1.766 57.749 56.048 -0.107 0.000 1.342 322 H CB -0.055 29.683 29.762 -0.040 0.000 1.395 322 H HN 0.474 nan 8.280 nan 0.000 0.530 323 S N 0.660 116.221 115.700 -0.233 0.000 2.420 323 S HA -0.134 4.336 4.470 0.000 0.000 0.237 323 S C 2.318 176.880 174.600 -0.062 0.000 1.023 323 S CA 1.120 59.196 58.200 -0.207 0.000 0.991 323 S CB -0.836 62.072 63.200 -0.487 0.000 0.792 323 S HN 0.451 nan 8.310 nan 0.000 0.488 324 L N 2.160 123.307 121.223 -0.127 0.000 2.265 324 L HA -0.069 4.271 4.340 0.000 0.000 0.215 324 L C 2.979 179.791 176.870 -0.097 0.000 1.117 324 L CA 1.295 56.074 54.840 -0.101 0.000 0.782 324 L CB -0.838 41.150 42.059 -0.117 0.000 0.914 324 L HN 0.613 nan 8.230 nan 0.000 0.441 325 S N -1.707 113.898 115.700 -0.159 0.000 2.461 325 S HA -0.167 4.303 4.470 0.000 0.000 0.228 325 S C 1.866 176.433 174.600 -0.055 0.000 1.005 325 S CA 0.296 58.397 58.200 -0.165 0.000 0.942 325 S CB -0.399 62.603 63.200 -0.329 0.000 0.776 325 S HN 0.478 nan 8.310 nan 0.000 0.514 326 Y N 1.523 121.769 120.300 -0.090 0.000 2.262 326 Y HA 0.300 4.851 4.550 0.000 0.000 0.295 326 Y C 1.972 177.892 175.900 0.033 0.000 1.121 326 Y CA 0.786 58.899 58.100 0.022 0.000 1.144 326 Y CB -0.151 38.395 38.460 0.143 0.000 1.043 326 Y HN 0.154 nan 8.280 nan 0.000 0.528 327 I N 0.862 121.506 120.570 0.124 0.000 2.113 327 I HA -0.269 3.901 4.170 0.000 0.000 0.238 327 I C 0.484 176.575 176.117 -0.043 0.000 1.070 327 I CA 1.734 63.067 61.300 0.054 0.000 1.332 327 I CB -0.249 37.786 38.000 0.057 0.000 1.044 327 I HN 0.136 nan 8.210 nan 0.000 0.402 328 K N 1.425 121.794 120.400 -0.052 0.000 2.540 328 K HA 0.409 4.730 4.320 0.000 0.000 0.218 328 K C -2.682 173.873 176.600 -0.075 0.000 1.017 328 K CA -1.767 54.482 56.287 -0.064 0.000 1.029 328 K CB 0.585 33.054 32.500 -0.052 0.000 1.348 328 K HN -0.099 nan 8.250 nan 0.000 0.508 329 P HA 0.094 nan 4.420 nan 0.000 0.268 329 P C -0.214 177.048 177.300 -0.064 0.000 1.282 329 P CA 0.057 63.106 63.100 -0.085 0.000 0.880 329 P CB 1.108 32.748 31.700 -0.101 0.000 0.971 330 G N 0.000 108.765 108.800 -0.058 0.000 5.446 330 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 330 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925