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 2ps2_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLKIARIDVF QVDLPYSGGV YYLXXXXXXX SFDATIVRIT TDTGIEGWGE DATA SEQUENCE STPFGSNYIA SHPRGVRAGI ATMAPSLIGL DPRRVDRIND AMDDALLGHE DATA SEQUENCE DAKTAIDVAC WDIFGKSVGL PVCELLGGRT NTRLPLISSI YVGEPEDMRA DATA SEQUENCE RVAKYRAKGY KGQSVKISGE PVTDAKRITA ALANQQPDEF FIVDANGKLS DATA SEQUENCE VETALRLLRL LPHGLDFALE APCATWRECI SLRRKTDIPI IYDELATNEM DATA SEQUENCE SIVKILADDA AEGIDLKISK AGGLTRGRRQ RDICLAAGYS VSVQETCGSD DATA SEQUENCE IAFAAIVHLA QTIPERSLRC ILECRDMVTV KTADGAFDIQ DGFATAPTTP DATA SEQUENCE GLGIMPRLDV LGEAVASY 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.284 176.300 -0.027 0.000 2.045 3 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 3 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 4 L N 1.907 123.107 121.223 -0.038 0.000 2.505 4 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 4 L C -1.466 175.374 176.870 -0.050 0.000 0.954 4 L CA -0.166 54.650 54.840 -0.040 0.000 0.852 4 L CB 1.579 43.611 42.059 -0.045 0.000 1.282 4 L HN -0.052 nan 8.230 nan 0.000 0.403 5 K N 4.863 125.238 120.400 -0.042 0.000 2.477 5 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 5 K C -0.781 175.794 176.600 -0.042 0.000 0.952 5 K CA -0.865 55.395 56.287 -0.045 0.000 0.826 5 K CB 3.020 35.498 32.500 -0.036 0.000 1.331 5 K HN 0.476 nan 8.250 nan 0.000 0.437 6 I N 2.232 122.775 120.570 -0.045 0.000 2.452 6 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 6 I C 0.882 176.981 176.117 -0.029 0.000 1.079 6 I CA 0.268 61.543 61.300 -0.041 0.000 1.387 6 I CB 1.197 39.171 38.000 -0.044 0.000 1.404 6 I HN 0.855 nan 8.210 nan 0.000 0.522 7 A N 7.107 129.912 122.820 -0.025 0.000 2.085 7 A HA 0.237 4.557 4.320 -0.000 0.000 0.208 7 A C 0.993 178.570 177.584 -0.012 0.000 1.191 7 A CA 0.358 52.385 52.037 -0.017 0.000 0.799 7 A CB 0.393 19.383 19.000 -0.017 0.000 0.877 7 A HN 0.727 nan 8.150 nan 0.000 0.473 8 R N -0.766 119.724 120.500 -0.016 0.000 2.643 8 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 8 R C -2.311 173.983 176.300 -0.010 0.000 1.037 8 R CA -0.557 55.537 56.100 -0.009 0.000 0.894 8 R CB 1.202 31.488 30.300 -0.023 0.000 1.238 8 R HN 0.188 nan 8.270 nan 0.000 0.459 9 I N 3.538 124.128 120.570 0.034 0.000 2.439 9 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 9 I C -1.011 175.139 176.117 0.056 0.000 1.023 9 I CA -0.736 60.596 61.300 0.053 0.000 1.100 9 I CB 1.928 39.992 38.000 0.107 0.000 1.238 9 I HN 0.417 nan 8.210 nan 0.000 0.445 10 D N 6.174 126.541 120.400 -0.055 0.000 2.192 10 D HA 0.442 5.082 4.640 -0.000 0.000 0.246 10 D C -0.532 175.629 176.300 -0.231 0.000 1.042 10 D CA -0.271 53.608 54.000 -0.202 0.000 0.847 10 D CB 3.283 43.920 40.800 -0.271 0.000 1.186 10 D HN 0.048 nan 8.370 nan 0.000 0.461 11 V N 2.801 122.518 119.914 -0.329 0.000 2.459 11 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 11 V C -0.456 175.407 176.094 -0.386 0.000 1.029 11 V CA -0.662 61.531 62.300 -0.179 0.000 0.874 11 V CB 0.837 32.660 31.823 0.000 0.000 0.985 11 V HN 0.344 nan 8.190 nan 0.000 0.438 12 F N 2.334 122.356 119.950 0.121 0.000 2.538 12 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 12 F C 0.141 176.005 175.800 0.106 0.000 1.066 12 F CA -0.618 57.456 58.000 0.122 0.000 0.946 12 F CB 1.770 40.880 39.000 0.183 0.000 1.199 12 F HN 0.311 nan 8.300 nan 0.000 0.473 13 Q N 2.190 122.151 119.800 0.268 0.000 2.340 13 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 13 Q C -1.949 174.146 176.000 0.158 0.000 1.031 13 Q CA -0.620 55.287 55.803 0.173 0.000 0.804 13 Q CB 2.276 31.081 28.738 0.111 0.000 1.286 13 Q HN 0.599 nan 8.270 nan 0.000 0.448 14 V N 3.511 123.504 119.914 0.132 0.000 2.623 14 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 14 V C -0.720 175.427 176.094 0.088 0.000 1.054 14 V CA -0.999 61.363 62.300 0.102 0.000 0.882 14 V CB 2.104 33.982 31.823 0.092 0.000 1.002 14 V HN 0.705 nan 8.190 nan 0.000 0.424 15 D N 4.617 125.058 120.400 0.069 0.000 2.312 15 D HA 0.422 5.062 4.640 -0.000 0.000 0.252 15 D C -0.422 175.919 176.300 0.068 0.000 1.150 15 D CA 0.182 54.217 54.000 0.058 0.000 0.870 15 D CB 1.823 42.642 40.800 0.032 0.000 1.153 15 D HN 0.346 nan 8.370 nan 0.000 0.457 16 L N 4.631 125.914 121.223 0.100 0.000 2.324 16 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 16 L C -2.368 174.585 176.870 0.137 0.000 1.012 16 L CA -1.934 52.986 54.840 0.134 0.000 0.859 16 L CB 1.674 43.850 42.059 0.194 0.000 1.224 16 L HN -0.038 nan 8.230 nan 0.000 0.429 17 P HA -0.091 nan 4.420 nan 0.000 0.268 17 P C -0.894 176.488 177.300 0.137 0.000 1.205 17 P CA -0.015 63.114 63.100 0.048 0.000 0.771 17 P CB 0.263 31.975 31.700 0.020 0.000 0.858 18 Y N 2.951 123.207 120.300 -0.073 0.000 2.465 18 Y HA 0.051 4.601 4.550 -0.000 0.000 0.331 18 Y C 1.553 177.466 175.900 0.022 0.000 1.102 18 Y CA -0.282 57.828 58.100 0.015 0.000 1.358 18 Y CB 0.322 38.696 38.460 -0.143 0.000 1.213 18 Y HN 0.422 nan 8.280 nan 0.000 0.525 19 S N 2.126 117.673 115.700 -0.255 0.000 2.474 19 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 19 S C 1.676 175.941 174.600 -0.559 0.000 0.997 19 S CA 0.733 58.745 58.200 -0.313 0.000 0.949 19 S CB -0.438 62.655 63.200 -0.179 0.000 0.766 19 S HN 0.867 nan 8.310 nan 0.000 0.517 20 G N -0.103 107.898 108.800 -1.332 0.000 3.233 20 G HA2 0.482 4.442 3.960 -0.000 0.000 0.227 20 G HA3 0.482 4.442 3.960 -0.000 0.000 0.227 20 G C 1.030 175.637 174.900 -0.489 0.000 1.175 20 G CA 0.054 44.550 45.100 -1.007 0.000 0.781 20 G HN 1.016 nan 8.290 nan 0.000 0.542 21 G N -0.674 107.928 108.800 -0.330 0.000 5.306 21 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.318 21 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.318 21 G C 0.098 175.035 174.900 0.061 0.000 1.413 21 G CA 0.476 45.526 45.100 -0.084 0.000 0.981 21 G HN 1.012 nan 8.290 nan 0.000 0.788 22 V N 0.492 120.430 119.914 0.041 0.000 2.623 22 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 22 V C -0.903 175.044 176.094 -0.245 0.000 1.054 22 V CA -0.711 61.497 62.300 -0.154 0.000 0.882 22 V CB 1.860 33.426 31.823 -0.429 0.000 1.002 22 V HN 0.729 nan 8.190 nan 0.000 0.424 23 Y N 5.119 125.159 120.300 -0.433 0.000 2.341 23 Y HA 0.610 5.160 4.550 -0.000 0.000 0.340 23 Y C -0.917 174.735 175.900 -0.414 0.000 0.997 23 Y CA -0.617 57.246 58.100 -0.396 0.000 1.149 23 Y CB 0.807 38.915 38.460 -0.587 0.000 1.171 23 Y HN 0.586 nan 8.280 nan 0.000 0.494 24 Y N 6.755 126.736 120.300 -0.530 0.000 2.326 24 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 24 Y C 0.166 175.793 175.900 -0.457 0.000 1.023 24 Y CA -0.812 57.073 58.100 -0.358 0.000 1.143 24 Y CB 0.514 38.844 38.460 -0.216 0.000 1.183 24 Y HN 0.650 nan 8.280 nan 0.000 0.485 34 F N 1.478 121.392 119.950 -0.060 0.000 2.425 34 F HA 0.555 5.082 4.527 -0.000 0.000 0.331 34 F C 0.562 176.347 175.800 -0.026 0.000 1.085 34 F CA -0.605 57.349 58.000 -0.076 0.000 1.028 34 F CB 1.090 40.044 39.000 -0.076 0.000 1.177 34 F HN 0.695 nan 8.300 nan 0.000 0.487 35 D N 2.350 122.846 120.400 0.160 0.000 2.428 35 D HA 0.415 5.055 4.640 -0.000 0.000 0.221 35 D C -0.671 175.702 176.300 0.121 0.000 1.123 35 D CA -0.065 54.000 54.000 0.108 0.000 0.869 35 D CB 0.876 41.720 40.800 0.074 0.000 1.032 35 D HN 0.611 nan 8.370 nan 0.000 0.506 36 A N 3.245 126.138 122.820 0.122 0.000 2.309 36 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 36 A C 0.142 177.800 177.584 0.124 0.000 1.165 36 A CA -0.430 51.677 52.037 0.117 0.000 0.821 36 A CB 0.799 19.868 19.000 0.115 0.000 1.102 36 A HN 0.462 nan 8.150 nan 0.000 0.500 37 T N 3.029 117.658 114.554 0.126 0.000 2.770 37 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 37 T C -0.401 174.410 174.700 0.185 0.000 0.988 37 T CA 0.150 62.337 62.100 0.144 0.000 0.957 37 T CB 0.191 69.124 68.868 0.109 0.000 0.930 37 T HN 0.447 nan 8.240 nan 0.000 0.443 38 I N 3.213 123.940 120.570 0.262 0.000 2.433 38 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 38 I C -0.585 175.793 176.117 0.434 0.000 1.001 38 I CA -1.056 60.451 61.300 0.345 0.000 1.119 38 I CB 2.028 40.246 38.000 0.364 0.000 1.289 38 I HN 0.252 nan 8.210 nan 0.000 0.438 39 V N 6.474 126.604 119.914 0.360 0.000 2.555 39 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 39 V C -0.173 175.982 176.094 0.102 0.000 1.038 39 V CA -0.709 61.736 62.300 0.243 0.000 0.887 39 V CB 2.056 33.960 31.823 0.135 0.000 0.991 39 V HN 0.676 nan 8.190 nan 0.000 0.434 40 R N 4.675 125.106 120.500 -0.115 0.000 2.437 40 R HA 0.678 5.018 4.340 -0.000 0.000 0.310 40 R C -1.494 174.602 176.300 -0.340 0.000 0.955 40 R CA -0.553 55.147 56.100 -0.667 0.000 0.851 40 R CB 1.229 30.834 30.300 -1.160 0.000 1.161 40 R HN 0.716 nan 8.270 nan 0.000 0.446 41 I N 3.458 123.842 120.570 -0.310 0.000 2.404 41 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 41 I C -0.326 175.695 176.117 -0.161 0.000 0.992 41 I CA -0.678 60.526 61.300 -0.160 0.000 1.149 41 I CB 2.341 40.287 38.000 -0.090 0.000 1.315 41 I HN 0.567 nan 8.210 nan 0.000 0.446 42 T N 3.547 118.038 114.554 -0.105 0.000 2.807 42 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 42 T C 0.243 174.916 174.700 -0.044 0.000 0.993 42 T CA -0.651 61.406 62.100 -0.072 0.000 0.970 42 T CB 1.504 70.341 68.868 -0.053 0.000 0.950 42 T HN 0.728 nan 8.240 nan 0.000 0.441 43 T N -0.503 114.031 114.554 -0.032 0.000 2.788 43 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 43 T C 1.187 175.876 174.700 -0.018 0.000 0.984 43 T CA -0.600 61.485 62.100 -0.026 0.000 0.972 43 T CB 0.597 69.452 68.868 -0.021 0.000 1.039 43 T HN 0.576 nan 8.240 nan 0.000 0.530 44 D N -0.191 120.198 120.400 -0.018 0.000 2.264 44 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 44 D C 1.785 178.080 176.300 -0.007 0.000 0.966 44 D CA 1.418 55.410 54.000 -0.013 0.000 0.864 44 D CB -1.017 39.774 40.800 -0.015 0.000 0.933 44 D HN 0.736 nan 8.370 nan 0.000 0.499 45 T N -4.554 109.997 114.554 -0.006 0.000 3.107 45 T HA 0.429 4.779 4.350 -0.000 0.000 0.249 45 T C 1.666 176.369 174.700 0.006 0.000 1.096 45 T CA 0.374 62.474 62.100 0.000 0.000 1.012 45 T CB 0.121 68.990 68.868 0.001 0.000 0.977 45 T HN 0.370 nan 8.240 nan 0.000 0.527 46 G N 1.429 110.231 108.800 0.004 0.000 2.176 46 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 46 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 46 G C 0.038 174.948 174.900 0.017 0.000 0.986 46 G CA -0.157 44.950 45.100 0.011 0.000 0.643 46 G HN 0.646 nan 8.290 nan 0.000 0.522 47 I N 1.553 122.131 120.570 0.014 0.000 2.588 47 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 47 I C 0.473 176.595 176.117 0.008 0.000 1.119 47 I CA 0.302 61.617 61.300 0.024 0.000 1.419 47 I CB 0.655 38.670 38.000 0.026 0.000 1.394 47 I HN 0.160 nan 8.210 nan 0.000 0.562 48 E N 4.280 124.496 120.200 0.027 0.000 2.183 48 E HA 0.602 4.952 4.350 -0.000 0.000 0.271 48 E C -0.234 176.357 176.600 -0.016 0.000 0.919 48 E CA -0.656 55.723 56.400 -0.034 0.000 0.781 48 E CB 2.222 31.925 29.700 0.006 0.000 1.140 48 E HN 0.769 nan 8.360 nan 0.000 0.402 49 G N 2.056 110.767 108.800 -0.148 0.000 2.519 49 G HA2 0.558 4.518 3.960 -0.000 0.000 0.307 49 G HA3 0.558 4.518 3.960 -0.000 0.000 0.307 49 G C -1.741 173.044 174.900 -0.192 0.000 1.266 49 G CA -0.610 44.475 45.100 -0.024 0.000 0.970 49 G HN 0.372 nan 8.290 nan 0.000 0.481 50 W N -0.183 121.180 121.300 0.104 0.000 2.844 50 W HA 0.725 5.385 4.660 -0.000 0.000 0.340 50 W C 0.282 176.873 176.519 0.121 0.000 1.093 50 W CA -0.497 56.915 57.345 0.111 0.000 1.212 50 W CB 2.938 32.452 29.460 0.089 0.000 1.422 50 W HN 0.854 nan 8.180 nan 0.000 0.515 51 G N 0.750 109.770 108.800 0.367 0.000 2.692 51 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 51 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 51 G C -2.108 172.940 174.900 0.246 0.000 1.423 51 G CA -0.697 44.559 45.100 0.261 0.000 0.843 51 G HN 0.411 nan 8.290 nan 0.000 0.486 52 E N -0.829 119.483 120.200 0.188 0.000 2.367 52 E HA 0.667 5.017 4.350 -0.000 0.000 0.273 52 E C -1.607 175.067 176.600 0.123 0.000 0.903 52 E CA -0.807 55.691 56.400 0.163 0.000 0.764 52 E CB 2.309 32.097 29.700 0.147 0.000 1.252 52 E HN 0.456 nan 8.360 nan 0.000 0.446 53 S N 1.747 117.514 115.700 0.113 0.000 2.750 53 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 53 S C -1.645 173.005 174.600 0.083 0.000 1.165 53 S CA -0.422 57.833 58.200 0.091 0.000 1.047 53 S CB 1.313 64.568 63.200 0.091 0.000 1.056 53 S HN 0.413 nan 8.310 nan 0.000 0.481 54 T N 6.806 121.398 114.554 0.063 0.000 3.009 54 T HA 0.436 4.786 4.350 -0.000 0.000 0.346 54 T C -2.871 171.850 174.700 0.034 0.000 1.092 54 T CA -1.001 61.130 62.100 0.051 0.000 1.080 54 T CB 1.450 70.334 68.868 0.026 0.000 1.037 54 T HN 0.315 nan 8.240 nan 0.000 0.487 55 P HA 0.152 nan 4.420 nan 0.000 0.269 55 P C -0.551 176.814 177.300 0.109 0.000 1.209 55 P CA -0.503 62.669 63.100 0.119 0.000 0.776 55 P CB 0.389 32.179 31.700 0.149 0.000 0.876 56 F N 3.432 123.356 119.950 -0.044 0.000 2.541 56 F HA 0.439 4.966 4.527 -0.000 0.000 0.351 56 F C 1.097 176.947 175.800 0.083 0.000 1.209 56 F CA 0.677 58.608 58.000 -0.114 0.000 1.277 56 F CB -0.966 37.807 39.000 -0.378 0.000 1.632 56 F HN 0.612 nan 8.300 nan 0.000 0.619 57 G N 2.822 111.618 108.800 -0.007 0.000 2.601 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 57 G C 0.433 175.407 174.900 0.124 0.000 1.294 57 G CA 0.010 45.108 45.100 -0.003 0.000 0.912 57 G HN 1.232 nan 8.290 nan 0.000 0.574 58 S N -0.978 114.792 115.700 0.116 0.000 2.819 58 S HA 0.234 4.704 4.470 -0.000 0.000 0.249 58 S C 0.977 175.646 174.600 0.115 0.000 1.030 58 S CA 0.697 58.976 58.200 0.132 0.000 1.052 58 S CB -0.351 62.900 63.200 0.084 0.000 1.017 58 S HN 1.233 nan 8.310 nan 0.000 0.576 59 N N -0.525 118.270 118.700 0.160 0.000 2.250 59 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 59 N C 1.391 177.035 175.510 0.223 0.000 1.116 59 N CA -0.321 52.825 53.050 0.160 0.000 0.881 59 N CB -0.319 38.264 38.487 0.159 0.000 1.006 59 N HN 0.231 nan 8.380 nan 0.000 0.491 60 Y N 3.182 123.581 120.300 0.164 0.000 2.092 60 Y HA 0.126 4.676 4.550 -0.000 0.000 0.282 60 Y C 0.920 176.868 175.900 0.080 0.000 1.126 60 Y CA 0.772 58.960 58.100 0.147 0.000 1.111 60 Y CB -0.001 38.578 38.460 0.199 0.000 0.987 60 Y HN 0.140 nan 8.280 nan 0.000 0.489 61 I N -3.509 117.038 120.570 -0.037 0.000 3.343 61 I HA 0.663 4.833 4.170 -0.000 0.000 0.315 61 I C -0.197 175.925 176.117 0.009 0.000 1.153 61 I CA -1.355 59.863 61.300 -0.137 0.000 0.952 61 I CB 1.525 39.405 38.000 -0.200 0.000 1.287 61 I HN -0.099 nan 8.210 nan 0.000 0.472 62 A N 1.903 124.719 122.820 -0.007 0.000 3.030 62 A HA 0.497 4.817 4.320 -0.000 0.000 0.273 62 A C 0.201 177.829 177.584 0.073 0.000 1.841 62 A CA 0.391 52.439 52.037 0.018 0.000 1.479 62 A CB -1.317 17.674 19.000 -0.016 0.000 1.048 62 A HN 0.671 nan 8.150 nan 0.000 0.612 63 S N 1.348 117.134 115.700 0.143 0.000 2.535 63 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 63 S C -1.192 173.593 174.600 0.307 0.000 1.149 63 S CA -0.723 57.608 58.200 0.218 0.000 0.888 63 S CB 0.913 64.213 63.200 0.166 0.000 1.110 63 S HN 0.980 nan 8.310 nan 0.000 0.463 64 H N 1.739 120.863 119.070 0.089 0.000 3.046 64 H HA 0.505 5.061 4.556 -0.000 0.000 0.361 64 H C -3.103 172.276 175.328 0.084 0.000 1.235 64 H CA -1.619 54.479 56.048 0.083 0.000 1.146 64 H CB 0.426 30.228 29.762 0.067 0.000 1.859 64 H HN 0.288 nan 8.280 nan 0.000 0.548 65 P HA -0.164 nan 4.420 nan 0.000 0.215 65 P C 1.485 178.709 177.300 -0.127 0.000 1.163 65 P CA 2.044 65.135 63.100 -0.015 0.000 0.894 65 P CB 0.201 31.930 31.700 0.049 0.000 0.791 66 R N -1.123 119.268 120.500 -0.181 0.000 2.127 66 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 66 R C 2.523 178.614 176.300 -0.349 0.000 1.134 66 R CA 1.560 57.552 56.100 -0.180 0.000 0.975 66 R CB -1.328 28.962 30.300 -0.017 0.000 0.865 66 R HN 0.280 nan 8.270 nan 0.000 0.447 67 G N 0.345 108.599 108.800 -0.911 0.000 2.408 67 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 67 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 67 G C 1.460 176.266 174.900 -0.158 0.000 1.150 67 G CA 0.403 45.175 45.100 -0.546 0.000 0.776 67 G HN 0.105 nan 8.290 nan 0.000 0.542 68 V N 0.728 120.562 119.914 -0.133 0.000 2.295 68 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 68 V C 2.936 179.022 176.094 -0.014 0.000 1.049 68 V CA 2.033 64.323 62.300 -0.016 0.000 1.024 68 V CB -0.449 31.382 31.823 0.013 0.000 0.648 68 V HN 0.313 nan 8.190 nan 0.000 0.447 69 R N -0.093 120.393 120.500 -0.024 0.000 2.092 69 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 69 R C 2.401 178.697 176.300 -0.007 0.000 1.119 69 R CA 1.297 57.399 56.100 0.005 0.000 0.970 69 R CB -0.528 29.782 30.300 0.018 0.000 0.864 69 R HN 0.538 nan 8.270 nan 0.000 0.440 70 A N 0.787 123.587 122.820 -0.034 0.000 1.930 70 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 70 A C 2.360 179.897 177.584 -0.078 0.000 1.175 70 A CA 1.681 53.697 52.037 -0.035 0.000 0.627 70 A CB -0.974 18.009 19.000 -0.028 0.000 0.815 70 A HN 0.450 nan 8.150 nan 0.000 0.443 71 G N -0.059 108.682 108.800 -0.098 0.000 2.408 71 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 71 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 71 G C 1.510 176.325 174.900 -0.142 0.000 1.150 71 G CA 1.071 46.069 45.100 -0.169 0.000 0.776 71 G HN 0.475 nan 8.290 nan 0.000 0.542 72 I N 1.298 121.808 120.570 -0.101 0.000 2.252 72 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 72 I C 3.274 179.215 176.117 -0.295 0.000 1.102 72 I CA 0.866 62.079 61.300 -0.146 0.000 1.385 72 I CB -0.173 37.790 38.000 -0.061 0.000 1.064 72 I HN 0.241 nan 8.210 nan 0.000 0.414 73 A N 0.284 122.994 122.820 -0.184 0.000 1.940 73 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 73 A C 2.364 179.811 177.584 -0.229 0.000 1.176 73 A CA 2.487 54.412 52.037 -0.186 0.000 0.631 73 A CB -1.023 18.008 19.000 0.052 0.000 0.814 73 A HN 0.385 nan 8.150 nan 0.000 0.446 74 T N -0.347 114.104 114.554 -0.173 0.000 2.857 74 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 74 T C 1.900 176.498 174.700 -0.170 0.000 1.048 74 T CA 1.616 63.627 62.100 -0.148 0.000 1.139 74 T CB -0.209 68.575 68.868 -0.141 0.000 0.874 74 T HN 0.459 nan 8.240 nan 0.000 0.455 75 M N 0.563 120.040 119.600 -0.204 0.000 2.325 75 M HA 0.198 4.678 4.480 -0.000 0.000 0.265 75 M C 2.907 179.074 176.300 -0.221 0.000 1.094 75 M CA 0.801 55.995 55.300 -0.177 0.000 1.161 75 M CB -0.447 32.070 32.600 -0.138 0.000 1.358 75 M HN 0.248 nan 8.290 nan 0.000 0.446 76 A N 1.535 124.135 122.820 -0.366 0.000 1.909 76 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 76 A C -0.317 177.116 177.584 -0.251 0.000 1.223 76 A CA 2.209 53.994 52.037 -0.421 0.000 0.658 76 A CB -2.263 16.136 19.000 -1.001 0.000 0.831 76 A HN 0.294 nan 8.150 nan 0.000 0.462 77 P HA -0.121 nan 4.420 nan 0.000 0.216 77 P C 1.569 178.833 177.300 -0.060 0.000 1.154 77 P CA 1.882 64.939 63.100 -0.072 0.000 0.865 77 P CB -0.176 31.498 31.700 -0.042 0.000 0.789 78 S N -1.240 114.413 115.700 -0.078 0.000 2.507 78 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 78 S C 1.583 176.149 174.600 -0.057 0.000 0.988 78 S CA 0.788 58.953 58.200 -0.059 0.000 0.944 78 S CB -0.775 62.389 63.200 -0.061 0.000 0.762 78 S HN 0.154 nan 8.310 nan 0.000 0.526 79 L N 0.663 121.846 121.223 -0.067 0.000 2.416 79 L HA 0.178 4.518 4.340 -0.000 0.000 0.216 79 L C 0.146 176.988 176.870 -0.047 0.000 1.098 79 L CA -0.066 54.739 54.840 -0.059 0.000 0.840 79 L CB -0.246 41.773 42.059 -0.068 0.000 0.981 79 L HN 0.221 nan 8.230 nan 0.000 0.462 80 I N 1.667 122.216 120.570 -0.036 0.000 2.752 80 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 80 I C 1.480 177.581 176.117 -0.028 0.000 1.197 80 I CA 1.296 62.582 61.300 -0.023 0.000 1.432 80 I CB -0.283 37.714 38.000 -0.006 0.000 1.359 80 I HN 0.419 nan 8.210 nan 0.000 0.571 81 G N 5.455 114.237 108.800 -0.030 0.000 2.213 81 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 81 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 81 G C 0.235 175.110 174.900 -0.042 0.000 0.991 81 G CA -0.334 44.746 45.100 -0.032 0.000 0.629 81 G HN 0.463 nan 8.290 nan 0.000 0.517 82 L N 0.964 122.157 121.223 -0.050 0.000 2.421 82 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 82 L C 0.230 177.053 176.870 -0.077 0.000 1.122 82 L CA -0.847 53.955 54.840 -0.063 0.000 0.804 82 L CB 0.728 42.747 42.059 -0.066 0.000 1.150 82 L HN 0.070 nan 8.230 nan 0.000 0.457 83 D N 3.197 123.540 120.400 -0.095 0.000 2.336 83 D HA 0.093 4.733 4.640 -0.000 0.000 0.249 83 D C -1.502 174.699 176.300 -0.165 0.000 1.213 83 D CA -1.875 52.052 54.000 -0.122 0.000 0.870 83 D CB 1.441 42.162 40.800 -0.132 0.000 1.076 83 D HN 0.239 nan 8.370 nan 0.000 0.483 84 P HA -0.111 nan 4.420 nan 0.000 0.225 84 P C 1.000 178.096 177.300 -0.341 0.000 1.148 84 P CA 0.625 63.611 63.100 -0.190 0.000 0.779 84 P CB 0.442 32.069 31.700 -0.122 0.000 0.780 85 R N 0.009 120.255 120.500 -0.423 0.000 2.148 85 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 85 R C 1.429 177.181 176.300 -0.913 0.000 1.088 85 R CA 0.522 56.109 56.100 -0.856 0.000 0.985 85 R CB -0.316 29.572 30.300 -0.687 0.000 0.880 85 R HN 0.193 nan 8.270 nan 0.000 0.451 86 R N 1.877 122.070 120.500 -0.511 0.000 4.164 86 R HA 0.016 4.356 4.340 -0.000 0.000 0.195 86 R C 1.554 177.659 176.300 -0.326 0.000 1.712 86 R CA -0.197 55.678 56.100 -0.375 0.000 1.457 86 R CB 0.145 30.308 30.300 -0.229 0.000 1.387 86 R HN 0.142 nan 8.270 nan 0.000 0.785 87 V N -1.803 117.843 119.914 -0.448 0.000 2.317 87 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 87 V C 1.463 177.496 176.094 -0.101 0.000 1.065 87 V CA 1.831 63.945 62.300 -0.311 0.000 1.049 87 V CB -0.161 31.378 31.823 -0.473 0.000 0.651 87 V HN 0.456 nan 8.190 nan 0.000 0.450 88 D N -0.038 120.319 120.400 -0.071 0.000 2.149 88 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 88 D C 2.411 178.694 176.300 -0.028 0.000 0.972 88 D CA 1.190 55.185 54.000 -0.007 0.000 0.835 88 D CB -0.099 40.706 40.800 0.009 0.000 0.966 88 D HN 0.419 nan 8.370 nan 0.000 0.476 89 R N 0.743 121.204 120.500 -0.065 0.000 2.092 89 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 89 R C 2.283 178.549 176.300 -0.057 0.000 1.119 89 R CA 0.239 56.303 56.100 -0.060 0.000 0.970 89 R CB -0.515 29.738 30.300 -0.078 0.000 0.864 89 R HN 0.273 nan 8.270 nan 0.000 0.440 90 I N 1.665 122.191 120.570 -0.074 0.000 2.226 90 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 90 I C 1.875 177.976 176.117 -0.026 0.000 1.100 90 I CA 1.143 62.407 61.300 -0.061 0.000 1.374 90 I CB -1.019 36.933 38.000 -0.079 0.000 1.057 90 I HN 0.220 nan 8.210 nan 0.000 0.413 91 N N 0.778 119.475 118.700 -0.005 0.000 2.188 91 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 91 N C 1.312 176.828 175.510 0.010 0.000 1.018 91 N CA 1.233 54.295 53.050 0.021 0.000 0.858 91 N CB -0.048 38.469 38.487 0.050 0.000 0.989 91 N HN 0.353 nan 8.380 nan 0.000 0.426 92 D N 1.216 121.616 120.400 -0.001 0.000 2.117 92 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 92 D C 1.884 178.178 176.300 -0.010 0.000 0.987 92 D CA 0.765 54.763 54.000 -0.003 0.000 0.829 92 D CB -0.255 40.539 40.800 -0.010 0.000 0.961 92 D HN 0.210 nan 8.370 nan 0.000 0.460 93 A N 0.428 123.236 122.820 -0.020 0.000 1.898 93 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 93 A C 2.267 179.837 177.584 -0.024 0.000 1.181 93 A CA 1.209 53.230 52.037 -0.026 0.000 0.620 93 A CB -0.519 18.458 19.000 -0.037 0.000 0.819 93 A HN 0.144 nan 8.150 nan 0.000 0.442 94 M N -0.464 119.125 119.600 -0.019 0.000 2.117 94 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 94 M C 1.369 177.666 176.300 -0.005 0.000 1.065 94 M CA 1.604 56.894 55.300 -0.016 0.000 1.114 94 M CB -0.457 32.142 32.600 -0.003 0.000 1.361 94 M HN 0.328 nan 8.290 nan 0.000 0.408 95 D N 0.438 120.842 120.400 0.006 0.000 2.144 95 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 95 D C 1.466 177.770 176.300 0.005 0.000 0.984 95 D CA 1.145 55.154 54.000 0.014 0.000 0.834 95 D CB -0.468 40.342 40.800 0.017 0.000 0.955 95 D HN 0.330 nan 8.370 nan 0.000 0.465 96 D N 0.117 120.514 120.400 -0.005 0.000 2.219 96 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 96 D C 1.815 178.105 176.300 -0.015 0.000 0.970 96 D CA 0.737 54.731 54.000 -0.010 0.000 0.851 96 D CB 0.040 40.831 40.800 -0.015 0.000 0.943 96 D HN 0.168 nan 8.370 nan 0.000 0.488 97 A N -0.387 122.419 122.820 -0.023 0.000 2.044 97 A HA 0.246 4.566 4.320 -0.000 0.000 0.213 97 A C 0.692 178.253 177.584 -0.039 0.000 1.169 97 A CA 0.232 52.247 52.037 -0.037 0.000 0.724 97 A CB 0.364 19.331 19.000 -0.055 0.000 0.840 97 A HN 0.194 nan 8.150 nan 0.000 0.463 98 L N -0.418 120.792 121.223 -0.022 0.000 2.641 98 L HA 0.444 4.784 4.340 -0.000 0.000 0.261 98 L C -1.418 175.486 176.870 0.057 0.000 0.926 98 L CA -0.331 54.502 54.840 -0.012 0.000 0.917 98 L CB 1.264 43.270 42.059 -0.088 0.000 1.361 98 L HN 0.170 nan 8.230 nan 0.000 0.417 99 L N 5.367 126.646 121.223 0.093 0.000 2.417 99 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 99 L C 1.412 178.392 176.870 0.183 0.000 1.158 99 L CA 0.571 55.474 54.840 0.105 0.000 0.819 99 L CB 0.598 42.700 42.059 0.071 0.000 1.112 99 L HN 0.974 nan 8.230 nan 0.000 0.458 100 G N 0.981 109.843 108.800 0.103 0.000 2.550 100 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.277 100 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.277 100 G C 0.119 175.094 174.900 0.124 0.000 1.190 100 G CA 0.211 45.343 45.100 0.053 0.000 0.971 100 G HN 0.974 nan 8.290 nan 0.000 0.559 101 H N -0.044 119.047 119.070 0.034 0.000 2.626 101 H HA -0.149 4.407 4.556 -0.000 0.000 0.317 101 H C 1.648 176.998 175.328 0.038 0.000 1.140 101 H CA 1.334 57.404 56.048 0.036 0.000 1.134 101 H CB -1.103 28.674 29.762 0.024 0.000 1.486 101 H HN 0.649 nan 8.280 nan 0.000 0.417 102 E N 0.869 121.123 120.200 0.090 0.000 2.118 102 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 102 E C 1.926 178.582 176.600 0.094 0.000 0.992 102 E CA 1.603 58.055 56.400 0.086 0.000 0.804 102 E CB -0.036 29.705 29.700 0.068 0.000 0.741 102 E HN 0.739 nan 8.360 nan 0.000 0.458 103 D N 0.206 120.664 120.400 0.096 0.000 2.144 103 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 103 D C 1.709 178.067 176.300 0.096 0.000 0.984 103 D CA 1.508 55.567 54.000 0.098 0.000 0.834 103 D CB -0.545 40.316 40.800 0.102 0.000 0.955 103 D HN 0.199 nan 8.370 nan 0.000 0.465 104 A N 0.512 123.398 122.820 0.111 0.000 1.970 104 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 104 A C 2.129 179.750 177.584 0.061 0.000 1.170 104 A CA 1.000 53.084 52.037 0.078 0.000 0.645 104 A CB -0.332 18.708 19.000 0.067 0.000 0.816 104 A HN 0.189 nan 8.150 nan 0.000 0.447 105 K N -0.639 119.806 120.400 0.075 0.000 2.228 105 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 105 K C 1.934 178.580 176.600 0.076 0.000 1.051 105 K CA 1.350 57.675 56.287 0.063 0.000 0.960 105 K CB -0.288 32.254 32.500 0.069 0.000 0.743 105 K HN 0.406 nan 8.250 nan 0.000 0.458 106 T N 1.526 116.131 114.554 0.086 0.000 2.597 106 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 106 T C 2.055 176.821 174.700 0.109 0.000 1.053 106 T CA 1.858 64.016 62.100 0.096 0.000 1.165 106 T CB -0.416 68.505 68.868 0.090 0.000 0.863 106 T HN 0.365 nan 8.240 nan 0.000 0.427 107 A N 0.686 123.570 122.820 0.106 0.000 1.940 107 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 107 A C 2.325 179.980 177.584 0.119 0.000 1.176 107 A CA 1.428 53.540 52.037 0.125 0.000 0.631 107 A CB -0.825 18.252 19.000 0.129 0.000 0.814 107 A HN 0.573 nan 8.150 nan 0.000 0.446 108 I N -0.685 119.938 120.570 0.088 0.000 2.202 108 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 108 I C 2.301 178.473 176.117 0.093 0.000 1.091 108 I CA 1.822 63.160 61.300 0.065 0.000 1.368 108 I CB -0.409 37.607 38.000 0.026 0.000 1.058 108 I HN 0.417 nan 8.210 nan 0.000 0.410 109 D N 0.693 121.166 120.400 0.122 0.000 2.097 109 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 109 D C 2.163 178.645 176.300 0.304 0.000 0.989 109 D CA 1.320 55.435 54.000 0.192 0.000 0.827 109 D CB 0.114 41.040 40.800 0.209 0.000 0.966 109 D HN 0.041 nan 8.370 nan 0.000 0.456 110 V N 0.728 120.793 119.914 0.251 0.000 2.332 110 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 110 V C 2.553 178.812 176.094 0.275 0.000 1.055 110 V CA 1.812 64.272 62.300 0.266 0.000 1.038 110 V CB -0.973 30.959 31.823 0.182 0.000 0.651 110 V HN 0.380 nan 8.190 nan 0.000 0.450 111 A N -1.148 121.793 122.820 0.202 0.000 1.933 111 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 111 A C 2.343 180.004 177.584 0.128 0.000 1.175 111 A CA 2.144 54.273 52.037 0.152 0.000 0.628 111 A CB -1.046 17.996 19.000 0.070 0.000 0.814 111 A HN 0.600 nan 8.150 nan 0.000 0.444 112 C N -2.900 116.466 119.300 0.111 0.000 2.440 112 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 112 C C 2.355 177.381 174.990 0.059 0.000 1.295 112 C CA 0.511 59.542 59.018 0.022 0.000 1.738 112 C CB -1.733 25.966 27.740 -0.068 0.000 1.987 112 C HN 0.834 nan 8.230 nan 0.000 0.492 113 W N 1.057 122.428 121.300 0.118 0.000 2.363 113 W HA -0.099 4.561 4.660 -0.000 0.000 0.296 113 W C 2.280 178.871 176.519 0.120 0.000 1.212 113 W CA 1.659 59.105 57.345 0.168 0.000 1.260 113 W CB -0.507 29.017 29.460 0.107 0.000 1.131 113 W HN 0.320 nan 8.180 nan 0.000 0.530 114 D N 0.244 120.827 120.400 0.304 0.000 2.097 114 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 114 D C 1.958 178.355 176.300 0.161 0.000 0.989 114 D CA 1.638 55.761 54.000 0.204 0.000 0.827 114 D CB -0.409 40.524 40.800 0.221 0.000 0.966 114 D HN 0.088 nan 8.370 nan 0.000 0.456 115 I N -0.028 120.625 120.570 0.139 0.000 2.163 115 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 115 I C 2.239 178.446 176.117 0.151 0.000 1.085 115 I CA 0.607 61.968 61.300 0.102 0.000 1.347 115 I CB -0.349 37.679 38.000 0.045 0.000 1.044 115 I HN 0.034 nan 8.210 nan 0.000 0.408 116 F N 2.120 122.036 119.950 -0.058 0.000 2.065 116 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 116 F C 2.331 178.112 175.800 -0.032 0.000 1.112 116 F CA 1.723 59.661 58.000 -0.104 0.000 1.212 116 F CB -1.294 37.547 39.000 -0.265 0.000 0.975 116 F HN 0.034 nan 8.300 nan 0.000 0.476 117 G N 0.037 108.842 108.800 0.008 0.000 2.422 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 117 G C 1.827 176.709 174.900 -0.031 0.000 1.146 117 G CA 0.779 45.814 45.100 -0.108 0.000 0.769 117 G HN 0.387 nan 8.290 nan 0.000 0.547 118 K N 0.919 121.340 120.400 0.034 0.000 2.097 118 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 118 K C 2.964 179.587 176.600 0.039 0.000 1.050 118 K CA 1.410 57.721 56.287 0.040 0.000 0.938 118 K CB -0.166 32.372 32.500 0.064 0.000 0.718 118 K HN 0.460 nan 8.250 nan 0.000 0.442 119 S N 0.865 116.604 115.700 0.064 0.000 2.419 119 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 119 S C 1.913 176.544 174.600 0.051 0.000 1.016 119 S CA 1.180 59.421 58.200 0.069 0.000 0.974 119 S CB -0.389 62.876 63.200 0.107 0.000 0.786 119 S HN 0.192 nan 8.310 nan 0.000 0.492 120 V N -2.957 116.972 119.914 0.025 0.000 3.528 120 V HA 0.679 4.799 4.120 -0.000 0.000 0.294 120 V C 1.247 177.328 176.094 -0.022 0.000 1.404 120 V CA -0.077 62.222 62.300 -0.002 0.000 1.065 120 V CB -0.833 30.971 31.823 -0.033 0.000 0.904 120 V HN 0.762 nan 8.190 nan 0.000 0.435 121 G N 1.203 109.993 108.800 -0.017 0.000 2.246 121 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 121 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 121 G C -0.357 174.525 174.900 -0.030 0.000 1.055 121 G CA 0.866 45.957 45.100 -0.015 0.000 0.851 121 G HN 0.633 nan 8.290 nan 0.000 0.500 122 L N -0.879 120.310 121.223 -0.057 0.000 2.388 122 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 122 L C -2.322 174.508 176.870 -0.067 0.000 0.998 122 L CA -2.674 52.128 54.840 -0.063 0.000 0.817 122 L CB 2.616 44.618 42.059 -0.095 0.000 1.338 122 L HN -0.146 nan 8.230 nan 0.000 0.414 123 P HA 0.067 nan 4.420 nan 0.000 0.272 123 P C 0.827 178.057 177.300 -0.116 0.000 1.223 123 P CA -0.361 62.720 63.100 -0.032 0.000 0.784 123 P CB 0.926 32.686 31.700 0.101 0.000 0.923 124 V N 2.241 121.947 119.914 -0.347 0.000 2.324 124 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 124 V C 2.328 178.358 176.094 -0.107 0.000 1.060 124 V CA 2.668 64.813 62.300 -0.258 0.000 1.042 124 V CB -1.435 30.103 31.823 -0.474 0.000 0.650 124 V HN 0.824 nan 8.190 nan 0.000 0.450 125 C N -0.112 119.231 119.300 0.072 0.000 2.410 125 C HA -0.110 4.350 4.460 -0.000 0.000 0.281 125 C C 2.356 177.370 174.990 0.041 0.000 1.318 125 C CA 0.585 59.670 59.018 0.113 0.000 1.776 125 C CB -1.151 26.712 27.740 0.205 0.000 1.942 125 C HN 0.579 nan 8.230 nan 0.000 0.508 126 E N 1.193 121.411 120.200 0.031 0.000 2.208 126 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 126 E C 2.086 178.690 176.600 0.006 0.000 0.988 126 E CA 0.807 57.214 56.400 0.010 0.000 0.828 126 E CB -0.311 29.387 29.700 -0.004 0.000 0.763 126 E HN 0.745 nan 8.360 nan 0.000 0.478 127 L N 0.270 121.497 121.223 0.007 0.000 2.554 127 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 127 L C 1.821 178.830 176.870 0.233 0.000 1.137 127 L CA 0.133 55.004 54.840 0.051 0.000 0.863 127 L CB 0.042 42.039 42.059 -0.105 0.000 0.985 127 L HN -0.004 nan 8.230 nan 0.000 0.451 128 L N -0.591 120.697 121.223 0.108 0.000 2.653 128 L HA 0.248 4.588 4.340 -0.000 0.000 0.231 128 L C 1.245 178.142 176.870 0.045 0.000 1.153 128 L CA 0.465 55.328 54.840 0.039 0.000 0.933 128 L CB 0.180 42.141 42.059 -0.163 0.000 1.175 128 L HN 0.390 nan 8.230 nan 0.000 0.473 129 G N -1.076 107.759 108.800 0.059 0.000 2.336 129 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.194 129 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.194 129 G C 0.485 175.400 174.900 0.025 0.000 0.999 129 G CA -0.370 44.755 45.100 0.042 0.000 0.669 129 G HN 0.704 nan 8.290 nan 0.000 0.482 130 G N -0.234 108.577 108.800 0.019 0.000 2.885 130 G HA2 0.453 4.413 3.960 -0.000 0.000 0.685 130 G HA3 0.453 4.413 3.960 -0.000 0.000 0.685 130 G C -0.202 174.703 174.900 0.008 0.000 1.216 130 G CA 0.338 45.446 45.100 0.013 0.000 0.790 130 G HN 1.552 nan 8.290 nan 0.000 0.631 131 R N 0.378 120.883 120.500 0.009 0.000 2.543 131 R HA 0.628 4.968 4.340 -0.000 0.000 0.277 131 R C 0.848 177.146 176.300 -0.003 0.000 1.074 131 R CA 0.151 56.253 56.100 0.003 0.000 1.076 131 R CB 0.454 30.757 30.300 0.006 0.000 0.993 131 R HN 0.881 nan 8.270 nan 0.000 0.459 132 T N -0.372 114.177 114.554 -0.009 0.000 2.816 132 T HA 0.057 4.407 4.350 -0.000 0.000 0.282 132 T C 0.962 175.656 174.700 -0.010 0.000 0.993 132 T CA -0.667 61.427 62.100 -0.009 0.000 0.994 132 T CB 0.760 69.621 68.868 -0.012 0.000 1.025 132 T HN 0.822 nan 8.240 nan 0.000 0.529 133 N N -0.356 118.338 118.700 -0.011 0.000 2.276 133 N HA 0.062 4.802 4.740 -0.000 0.000 0.212 133 N C 0.012 175.512 175.510 -0.017 0.000 1.127 133 N CA -0.447 52.595 53.050 -0.013 0.000 0.834 133 N CB -0.198 38.281 38.487 -0.014 0.000 1.014 133 N HN 0.814 nan 8.380 nan 0.000 0.491 134 T N -2.464 112.083 114.554 -0.012 0.000 2.940 134 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 134 T C 0.202 174.907 174.700 0.009 0.000 1.033 134 T CA -0.930 61.164 62.100 -0.010 0.000 1.033 134 T CB 2.144 71.010 68.868 -0.003 0.000 1.079 134 T HN -0.027 nan 8.240 nan 0.000 0.496 135 R N 0.451 120.963 120.500 0.019 0.000 2.637 135 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 135 R C -0.393 176.024 176.300 0.195 0.000 1.089 135 R CA -0.673 55.485 56.100 0.096 0.000 1.177 135 R CB 0.364 30.704 30.300 0.067 0.000 1.091 135 R HN 0.546 nan 8.270 nan 0.000 0.540 136 L N 2.950 124.289 121.223 0.194 0.000 2.262 136 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 136 L C -2.241 174.616 176.870 -0.022 0.000 1.035 136 L CA -2.410 52.479 54.840 0.082 0.000 0.820 136 L CB 1.455 43.510 42.059 -0.007 0.000 1.204 136 L HN 0.251 nan 8.230 nan 0.000 0.424 137 P HA 0.209 nan 4.420 nan 0.000 0.276 137 P C -0.545 176.447 177.300 -0.514 0.000 1.235 137 P CA -0.164 62.450 63.100 -0.809 0.000 0.772 137 P CB 0.695 32.063 31.700 -0.554 0.000 0.871 138 L N 3.711 124.554 121.223 -0.634 0.000 2.418 138 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 138 L C 0.735 177.440 176.870 -0.275 0.000 1.143 138 L CA -0.590 54.011 54.840 -0.398 0.000 0.809 138 L CB 0.614 42.369 42.059 -0.506 0.000 1.124 138 L HN 0.326 nan 8.230 nan 0.000 0.456 139 I N 0.873 121.388 120.570 -0.091 0.000 2.493 139 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 139 I C 0.356 176.437 176.117 -0.060 0.000 0.998 139 I CA -0.219 61.050 61.300 -0.052 0.000 1.137 139 I CB 1.935 39.887 38.000 -0.080 0.000 1.310 139 I HN 0.790 nan 8.210 nan 0.000 0.445 140 S N 4.329 119.862 115.700 -0.279 0.000 2.652 140 S HA 0.494 4.964 4.470 -0.000 0.000 0.270 140 S C -0.377 173.926 174.600 -0.496 0.000 1.243 140 S CA -0.545 57.163 58.200 -0.820 0.000 0.999 140 S CB 1.499 63.771 63.200 -1.546 0.000 0.973 140 S HN 0.575 nan 8.310 nan 0.000 0.544 141 S N 1.503 116.936 115.700 -0.444 0.000 2.640 141 S HA 0.446 4.916 4.470 -0.000 0.000 0.320 141 S C -0.741 173.838 174.600 -0.035 0.000 1.097 141 S CA -0.730 57.384 58.200 -0.145 0.000 1.092 141 S CB 0.419 63.608 63.200 -0.019 0.000 0.988 141 S HN 0.604 nan 8.310 nan 0.000 0.470 142 I N 5.100 125.637 120.570 -0.055 0.000 2.313 142 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 142 I C 0.093 176.191 176.117 -0.031 0.000 1.091 142 I CA -0.851 60.408 61.300 -0.068 0.000 1.216 142 I CB -0.844 37.099 38.000 -0.095 0.000 1.434 142 I HN 0.642 nan 8.210 nan 0.000 0.487 143 Y N 4.508 124.863 120.300 0.092 0.000 2.511 143 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 143 Y C 0.560 176.502 175.900 0.070 0.000 1.257 143 Y CA -0.894 57.276 58.100 0.115 0.000 1.469 143 Y CB -0.180 38.388 38.460 0.179 0.000 1.353 143 Y HN 0.195 nan 8.280 nan 0.000 0.617 144 V N 3.171 123.207 119.914 0.202 0.000 2.673 144 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 144 V C 0.771 176.929 176.094 0.108 0.000 1.046 144 V CA 0.944 63.298 62.300 0.091 0.000 1.126 144 V CB -0.068 31.805 31.823 0.082 0.000 0.934 144 V HN 1.185 nan 8.190 nan 0.000 0.487 145 G N 3.427 112.234 108.800 0.011 0.000 2.554 145 G HA2 0.447 4.407 3.960 -0.000 0.000 0.306 145 G HA3 0.447 4.407 3.960 -0.000 0.000 0.306 145 G C -1.135 173.755 174.900 -0.017 0.000 1.320 145 G CA -0.727 44.384 45.100 0.018 0.000 0.800 145 G HN 0.443 nan 8.290 nan 0.000 0.481 146 E N 0.445 120.637 120.200 -0.013 0.000 2.415 146 E HA 0.135 4.485 4.350 -0.000 0.000 0.262 146 E C -1.445 175.132 176.600 -0.038 0.000 1.038 146 E CA -1.330 55.057 56.400 -0.021 0.000 0.921 146 E CB 1.264 30.955 29.700 -0.015 0.000 0.950 146 E HN 0.018 nan 8.360 nan 0.000 0.438 147 P HA -0.205 nan 4.420 nan 0.000 0.215 147 P C 1.017 178.289 177.300 -0.046 0.000 1.163 147 P CA 1.410 64.482 63.100 -0.047 0.000 0.894 147 P CB 0.331 32.007 31.700 -0.041 0.000 0.791 148 E N -0.805 119.373 120.200 -0.036 0.000 2.110 148 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 148 E C 1.795 178.373 176.600 -0.037 0.000 0.988 148 E CA 1.179 57.559 56.400 -0.032 0.000 0.804 148 E CB -0.934 28.752 29.700 -0.023 0.000 0.745 148 E HN 0.313 nan 8.360 nan 0.000 0.458 149 D N 0.194 120.570 120.400 -0.041 0.000 2.097 149 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 149 D C 2.040 178.286 176.300 -0.090 0.000 0.984 149 D CA 1.143 55.112 54.000 -0.052 0.000 0.826 149 D CB -0.026 40.750 40.800 -0.040 0.000 0.973 149 D HN 0.070 nan 8.370 nan 0.000 0.460 150 M N -0.370 119.168 119.600 -0.104 0.000 2.117 150 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 150 M C 2.499 178.758 176.300 -0.068 0.000 1.065 150 M CA 1.230 56.455 55.300 -0.125 0.000 1.114 150 M CB -0.273 32.260 32.600 -0.111 0.000 1.361 150 M HN 0.020 nan 8.290 nan 0.000 0.408 151 R N 0.647 121.119 120.500 -0.048 0.000 2.081 151 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 151 R C 2.147 178.442 176.300 -0.009 0.000 1.131 151 R CA 1.639 57.726 56.100 -0.022 0.000 0.960 151 R CB -0.237 30.046 30.300 -0.029 0.000 0.856 151 R HN 0.351 nan 8.270 nan 0.000 0.436 152 A N 0.997 123.802 122.820 -0.024 0.000 1.902 152 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 152 A C 2.164 179.734 177.584 -0.024 0.000 1.181 152 A CA 1.295 53.319 52.037 -0.021 0.000 0.623 152 A CB -0.399 18.585 19.000 -0.027 0.000 0.818 152 A HN 0.349 nan 8.150 nan 0.000 0.443 153 R N -0.787 119.691 120.500 -0.038 0.000 2.115 153 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 153 R C 1.990 178.330 176.300 0.067 0.000 1.111 153 R CA 1.249 57.331 56.100 -0.029 0.000 0.976 153 R CB -0.443 29.812 30.300 -0.076 0.000 0.870 153 R HN 0.389 nan 8.270 nan 0.000 0.445 154 V N 0.955 120.913 119.914 0.073 0.000 2.343 154 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 154 V C 2.409 178.579 176.094 0.127 0.000 1.051 154 V CA 1.980 64.360 62.300 0.133 0.000 1.036 154 V CB -0.580 31.337 31.823 0.157 0.000 0.654 154 V HN 0.398 nan 8.190 nan 0.000 0.451 155 A N -0.355 122.509 122.820 0.073 0.000 1.933 155 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 155 A C 2.343 179.943 177.584 0.027 0.000 1.175 155 A CA 2.128 54.199 52.037 0.056 0.000 0.628 155 A CB -0.485 18.532 19.000 0.028 0.000 0.814 155 A HN 0.529 nan 8.150 nan 0.000 0.444 156 K N -1.703 118.680 120.400 -0.028 0.000 2.057 156 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 156 K C 1.780 178.283 176.600 -0.162 0.000 1.049 156 K CA 1.794 58.008 56.287 -0.123 0.000 0.931 156 K CB -0.335 32.029 32.500 -0.226 0.000 0.714 156 K HN 0.508 nan 8.250 nan 0.000 0.440 157 Y N 0.794 121.016 120.300 -0.129 0.000 2.263 157 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 157 Y C 2.573 178.455 175.900 -0.030 0.000 1.130 157 Y CA 1.539 59.498 58.100 -0.235 0.000 1.179 157 Y CB -0.211 38.015 38.460 -0.389 0.000 0.998 157 Y HN 0.097 nan 8.280 nan 0.000 0.532 158 R N 0.404 121.008 120.500 0.172 0.000 2.081 158 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 158 R C 2.130 178.518 176.300 0.147 0.000 1.131 158 R CA 1.320 57.520 56.100 0.167 0.000 0.960 158 R CB -0.428 29.956 30.300 0.141 0.000 0.856 158 R HN 0.264 nan 8.270 nan 0.000 0.436 159 A N 0.504 123.381 122.820 0.096 0.000 2.216 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 159 A C 1.405 179.044 177.584 0.093 0.000 1.160 159 A CA 0.971 53.052 52.037 0.073 0.000 0.725 159 A CB -0.056 18.962 19.000 0.030 0.000 0.784 159 A HN 0.332 nan 8.150 nan 0.000 0.472 160 K N -1.667 118.820 120.400 0.147 0.000 2.358 160 K HA 0.283 4.603 4.320 -0.000 0.000 0.197 160 K C 0.941 177.724 176.600 0.304 0.000 1.025 160 K CA 0.441 56.855 56.287 0.211 0.000 1.104 160 K CB 0.361 32.998 32.500 0.228 0.000 0.855 160 K HN 0.548 nan 8.250 nan 0.000 0.531 161 G N 1.001 109.968 108.800 0.279 0.000 2.175 161 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 161 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 161 G C -0.334 174.706 174.900 0.234 0.000 0.982 161 G CA -0.371 44.876 45.100 0.245 0.000 0.641 161 G HN 0.179 nan 8.290 nan 0.000 0.527 162 Y N 0.657 121.001 120.300 0.074 0.000 2.511 162 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 162 Y C 1.514 177.390 175.900 -0.041 0.000 1.177 162 Y CA 0.024 58.106 58.100 -0.030 0.000 1.422 162 Y CB 0.940 39.387 38.460 -0.021 0.000 1.271 162 Y HN -0.069 nan 8.280 nan 0.000 0.550 163 K N 1.780 122.164 120.400 -0.027 0.000 2.374 163 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 163 K C 0.282 176.858 176.600 -0.040 0.000 1.040 163 K CA 0.129 56.425 56.287 0.014 0.000 1.085 163 K CB 0.961 33.510 32.500 0.082 0.000 0.873 163 K HN 0.756 nan 8.250 nan 0.000 0.539 164 G N 0.841 109.582 108.800 -0.100 0.000 2.617 164 G HA2 0.526 4.486 3.960 -0.000 0.000 0.306 164 G HA3 0.526 4.486 3.960 -0.000 0.000 0.306 164 G C -1.004 173.741 174.900 -0.258 0.000 1.360 164 G CA -0.328 44.701 45.100 -0.118 0.000 0.983 164 G HN -0.116 nan 8.290 nan 0.000 0.496 165 Q N 0.417 119.938 119.800 -0.464 0.000 2.305 165 Q HA 0.474 4.814 4.340 -0.000 0.000 0.271 165 Q C -1.227 174.561 176.000 -0.354 0.000 1.046 165 Q CA -0.773 54.712 55.803 -0.530 0.000 0.798 165 Q CB 2.540 30.736 28.738 -0.903 0.000 1.286 165 Q HN 0.495 nan 8.270 nan 0.000 0.435 166 S N 1.914 117.474 115.700 -0.233 0.000 2.498 166 S HA 0.431 4.901 4.470 -0.000 0.000 0.324 166 S C -0.614 173.928 174.600 -0.098 0.000 1.071 166 S CA -0.443 57.678 58.200 -0.131 0.000 1.113 166 S CB 0.508 63.645 63.200 -0.105 0.000 0.976 166 S HN 0.360 nan 8.310 nan 0.000 0.462 167 V N 7.183 127.060 119.914 -0.062 0.000 2.364 167 V HA 0.408 4.528 4.120 -0.000 0.000 0.272 167 V C 0.038 176.097 176.094 -0.057 0.000 1.036 167 V CA -0.766 61.501 62.300 -0.055 0.000 0.880 167 V CB 1.014 32.805 31.823 -0.053 0.000 0.991 167 V HN 0.677 nan 8.190 nan 0.000 0.460 168 K N 5.824 126.208 120.400 -0.027 0.000 2.144 168 K HA 0.628 4.948 4.320 -0.000 0.000 0.270 168 K C -0.270 176.324 176.600 -0.010 0.000 1.005 168 K CA -0.211 56.078 56.287 0.003 0.000 0.932 168 K CB 1.974 34.515 32.500 0.068 0.000 1.021 168 K HN 0.761 nan 8.250 nan 0.000 0.462 169 I N -2.689 117.878 120.570 -0.005 0.000 3.002 169 I HA 0.346 4.516 4.170 -0.000 0.000 0.310 169 I C 1.041 177.166 176.117 0.013 0.000 1.087 169 I CA -0.789 60.503 61.300 -0.013 0.000 1.017 169 I CB 2.237 40.212 38.000 -0.041 0.000 1.226 169 I HN 0.516 nan 8.210 nan 0.000 0.443 170 S N 1.504 117.209 115.700 0.008 0.000 2.421 170 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 170 S C 1.426 176.035 174.600 0.015 0.000 1.035 170 S CA 0.657 58.867 58.200 0.018 0.000 0.953 170 S CB 0.142 63.348 63.200 0.011 0.000 0.810 170 S HN 1.785 nan 8.310 nan 0.000 0.497 171 G N 0.514 109.316 108.800 0.005 0.000 2.205 171 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.180 171 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.180 171 G C -0.435 174.465 174.900 0.000 0.000 1.004 171 G CA -0.225 44.877 45.100 0.004 0.000 0.670 171 G HN 0.421 nan 8.290 nan 0.000 0.496 172 E N 1.620 121.819 120.200 -0.002 0.000 2.014 172 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 172 E C -1.283 175.312 176.600 -0.008 0.000 0.997 172 E CA -1.730 54.667 56.400 -0.004 0.000 0.804 172 E CB 1.984 31.681 29.700 -0.006 0.000 1.090 172 E HN 0.263 nan 8.360 nan 0.000 0.401 173 P HA -0.223 nan 4.420 nan 0.000 0.216 173 P C 1.391 178.686 177.300 -0.009 0.000 1.157 173 P CA 1.040 64.137 63.100 -0.006 0.000 0.880 173 P CB 0.358 32.058 31.700 -0.001 0.000 0.791 174 V N 0.275 120.184 119.914 -0.008 0.000 2.270 174 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 174 V C 2.726 178.811 176.094 -0.015 0.000 1.043 174 V CA 2.748 65.043 62.300 -0.010 0.000 1.014 174 V CB -2.021 29.797 31.823 -0.008 0.000 0.645 174 V HN 0.180 nan 8.190 nan 0.000 0.447 175 T N -0.634 113.910 114.554 -0.017 0.000 2.857 175 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 175 T C 1.663 176.345 174.700 -0.030 0.000 1.048 175 T CA 1.424 63.512 62.100 -0.021 0.000 1.139 175 T CB -0.371 68.486 68.868 -0.018 0.000 0.874 175 T HN 0.425 nan 8.240 nan 0.000 0.455 176 D N 1.499 121.881 120.400 -0.030 0.000 2.149 176 D HA -0.036 4.604 4.640 -0.000 0.000 0.198 176 D C 2.339 178.604 176.300 -0.059 0.000 0.990 176 D CA 1.210 55.184 54.000 -0.044 0.000 0.839 176 D CB -0.427 40.351 40.800 -0.037 0.000 0.948 176 D HN 0.399 nan 8.370 nan 0.000 0.460 177 A N 1.250 124.045 122.820 -0.042 0.000 1.902 177 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 177 A C 2.036 179.589 177.584 -0.052 0.000 1.181 177 A CA 1.420 53.432 52.037 -0.042 0.000 0.623 177 A CB -0.219 18.770 19.000 -0.018 0.000 0.818 177 A HN 0.029 nan 8.150 nan 0.000 0.443 178 K N -0.024 120.350 120.400 -0.043 0.000 2.097 178 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 178 K C 2.027 178.590 176.600 -0.060 0.000 1.050 178 K CA 1.296 57.556 56.287 -0.044 0.000 0.938 178 K CB -0.430 32.050 32.500 -0.033 0.000 0.718 178 K HN 0.530 nan 8.250 nan 0.000 0.442 179 R N 0.525 120.985 120.500 -0.067 0.000 2.073 179 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 179 R C 2.506 178.738 176.300 -0.113 0.000 1.134 179 R CA 1.192 57.244 56.100 -0.080 0.000 0.952 179 R CB -0.391 29.864 30.300 -0.074 0.000 0.850 179 R HN 0.140 nan 8.270 nan 0.000 0.433 180 I N 0.073 120.554 120.570 -0.148 0.000 2.252 180 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 180 I C 2.038 178.038 176.117 -0.195 0.000 1.102 180 I CA 1.285 62.447 61.300 -0.230 0.000 1.385 180 I CB -0.447 37.358 38.000 -0.325 0.000 1.064 180 I HN 0.185 nan 8.210 nan 0.000 0.414 181 T N 0.859 115.335 114.554 -0.130 0.000 2.720 181 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 181 T C 2.037 176.676 174.700 -0.103 0.000 1.037 181 T CA 1.603 63.643 62.100 -0.100 0.000 1.144 181 T CB -0.272 68.560 68.868 -0.060 0.000 0.864 181 T HN 0.483 nan 8.240 nan 0.000 0.444 182 A N 1.310 124.076 122.820 -0.090 0.000 1.872 182 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 182 A C 2.658 180.190 177.584 -0.087 0.000 1.187 182 A CA 1.551 53.542 52.037 -0.076 0.000 0.614 182 A CB -1.107 17.858 19.000 -0.059 0.000 0.826 182 A HN 0.481 nan 8.150 nan 0.000 0.442 183 A N -0.850 121.910 122.820 -0.100 0.000 1.978 183 A HA -0.017 4.302 4.320 -0.000 0.000 0.220 183 A C 1.709 179.210 177.584 -0.138 0.000 1.170 183 A CA 1.691 53.680 52.037 -0.079 0.000 0.636 183 A CB -0.371 18.586 19.000 -0.072 0.000 0.810 183 A HN 0.404 nan 8.150 nan 0.000 0.448 184 L N -1.017 120.041 121.223 -0.274 0.000 2.607 184 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 184 L C 2.448 179.142 176.870 -0.293 0.000 1.123 184 L CA 0.769 55.313 54.840 -0.494 0.000 0.890 184 L CB -0.515 41.210 42.059 -0.557 0.000 1.103 184 L HN 0.339 nan 8.230 nan 0.000 0.468 185 A N 0.661 123.383 122.820 -0.164 0.000 1.929 185 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 185 A C 1.502 179.039 177.584 -0.079 0.000 1.211 185 A CA 2.449 54.427 52.037 -0.098 0.000 0.657 185 A CB -0.600 18.363 19.000 -0.061 0.000 0.827 185 A HN 0.580 nan 8.150 nan 0.000 0.462 186 N N -0.418 118.244 118.700 -0.063 0.000 2.401 186 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 186 N C -0.487 175.021 175.510 -0.004 0.000 1.238 186 N CA -0.018 53.019 53.050 -0.022 0.000 0.889 186 N CB 0.487 38.980 38.487 0.011 0.000 1.196 186 N HN 0.762 nan 8.380 nan 0.000 0.511 187 Q N 0.051 119.799 119.800 -0.087 0.000 2.349 187 Q HA 0.040 4.380 4.340 -0.000 0.000 0.287 187 Q C -0.421 175.619 176.000 0.066 0.000 1.044 187 Q CA 0.133 55.920 55.803 -0.027 0.000 0.918 187 Q CB 0.730 29.246 28.738 -0.371 0.000 1.242 187 Q HN 0.112 nan 8.270 nan 0.000 0.405 188 Q N 2.411 122.309 119.800 0.163 0.000 2.204 188 Q HA 0.243 4.583 4.340 -0.000 0.000 0.254 188 Q C -1.828 174.253 176.000 0.134 0.000 0.981 188 Q CA -2.327 53.552 55.803 0.127 0.000 0.897 188 Q CB 0.887 29.703 28.738 0.130 0.000 1.273 188 Q HN 0.516 nan 8.270 nan 0.000 0.464 189 P HA -0.145 nan 4.420 nan 0.000 0.219 189 P C 0.269 177.640 177.300 0.118 0.000 1.146 189 P CA 1.319 64.477 63.100 0.098 0.000 0.808 189 P CB 0.242 31.986 31.700 0.073 0.000 0.779 190 D N -1.369 119.106 120.400 0.126 0.000 2.358 190 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 190 D C -0.000 176.398 176.300 0.164 0.000 1.123 190 D CA 0.051 54.131 54.000 0.133 0.000 0.833 190 D CB -0.364 40.507 40.800 0.118 0.000 0.946 190 D HN 0.204 nan 8.370 nan 0.000 0.505 191 E N -0.179 120.140 120.200 0.198 0.000 2.227 191 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 191 E C -1.340 175.432 176.600 0.287 0.000 0.907 191 E CA -1.030 55.495 56.400 0.210 0.000 0.786 191 E CB 1.970 31.821 29.700 0.252 0.000 1.191 191 E HN 0.031 nan 8.360 nan 0.000 0.411 192 F N 2.648 122.615 119.950 0.029 0.000 2.426 192 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 192 F C -1.509 174.268 175.800 -0.038 0.000 1.124 192 F CA -0.877 57.157 58.000 0.056 0.000 1.008 192 F CB 0.500 39.503 39.000 0.005 0.000 1.139 192 F HN 0.350 nan 8.300 nan 0.000 0.452 193 F N 6.675 126.305 119.950 -0.534 0.000 2.443 193 F HA 0.608 5.135 4.527 -0.000 0.000 0.335 193 F C -0.297 175.188 175.800 -0.525 0.000 1.104 193 F CA -0.658 57.113 58.000 -0.382 0.000 1.013 193 F CB 1.542 40.441 39.000 -0.168 0.000 1.136 193 F HN 0.219 nan 8.300 nan 0.000 0.470 194 I N 3.549 124.023 120.570 -0.159 0.000 2.509 194 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 194 I C -1.169 174.935 176.117 -0.021 0.000 1.020 194 I CA -0.995 60.261 61.300 -0.073 0.000 1.088 194 I CB 2.112 40.097 38.000 -0.025 0.000 1.267 194 I HN 0.136 nan 8.210 nan 0.000 0.430 195 V N 4.796 124.712 119.914 0.003 0.000 2.357 195 V HA 0.281 4.401 4.120 -0.000 0.000 0.284 195 V C -0.567 175.516 176.094 -0.019 0.000 1.018 195 V CA -0.439 61.793 62.300 -0.113 0.000 0.841 195 V CB 1.587 33.196 31.823 -0.358 0.000 0.991 195 V HN 0.585 nan 8.190 nan 0.000 0.437 196 D N 4.047 124.430 120.400 -0.028 0.000 2.392 196 D HA 0.515 5.155 4.640 -0.000 0.000 0.228 196 D C 0.567 176.867 176.300 -0.001 0.000 1.074 196 D CA -0.241 53.757 54.000 -0.004 0.000 0.838 196 D CB 2.208 43.004 40.800 -0.006 0.000 1.067 196 D HN 0.547 nan 8.370 nan 0.000 0.511 197 A N 3.670 126.491 122.820 0.002 0.000 2.238 197 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 197 A C 0.900 178.494 177.584 0.017 0.000 1.179 197 A CA 0.034 52.073 52.037 0.004 0.000 0.827 197 A CB -0.545 18.452 19.000 -0.006 0.000 0.856 197 A HN 0.824 nan 8.150 nan 0.000 0.488 198 N N -1.343 117.371 118.700 0.024 0.000 2.716 198 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 198 N C 0.733 176.250 175.510 0.012 0.000 1.033 198 N CA 0.847 53.928 53.050 0.052 0.000 0.727 198 N CB -1.416 37.139 38.487 0.114 0.000 0.950 198 N HN 1.166 nan 8.380 nan 0.000 0.541 199 G N -0.743 108.035 108.800 -0.037 0.000 2.187 199 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.261 199 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.261 199 G C 0.759 175.642 174.900 -0.027 0.000 1.000 199 G CA 1.005 46.070 45.100 -0.059 0.000 0.718 199 G HN 0.575 nan 8.290 nan 0.000 0.519 200 K N -0.851 119.546 120.400 -0.005 0.000 2.426 200 K HA 0.317 4.637 4.320 -0.000 0.000 0.193 200 K C 0.996 177.595 176.600 -0.001 0.000 1.028 200 K CA 0.126 56.417 56.287 0.007 0.000 1.047 200 K CB 0.253 32.767 32.500 0.024 0.000 0.821 200 K HN 0.429 nan 8.250 nan 0.000 0.513 201 L N 1.517 122.734 121.223 -0.011 0.000 2.307 201 L HA 0.180 4.520 4.340 -0.000 0.000 0.282 201 L C 0.531 177.393 176.870 -0.014 0.000 1.051 201 L CA -0.735 54.099 54.840 -0.010 0.000 0.804 201 L CB 1.548 43.602 42.059 -0.010 0.000 1.197 201 L HN 0.032 nan 8.230 nan 0.000 0.431 202 S N 1.353 117.048 115.700 -0.007 0.000 2.681 202 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 202 S C 1.083 175.679 174.600 -0.007 0.000 1.209 202 S CA -0.914 57.282 58.200 -0.007 0.000 0.988 202 S CB 1.596 64.796 63.200 -0.001 0.000 1.006 202 S HN 0.303 nan 8.310 nan 0.000 0.558 203 V N 1.030 120.941 119.914 -0.005 0.000 2.407 203 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 203 V C 2.766 178.861 176.094 0.001 0.000 1.055 203 V CA 2.308 64.606 62.300 -0.003 0.000 1.049 203 V CB -1.267 30.557 31.823 0.002 0.000 0.662 203 V HN 1.030 nan 8.190 nan 0.000 0.455 204 E N 0.199 120.400 120.200 0.003 0.000 2.038 204 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 204 E C 2.226 178.828 176.600 0.004 0.000 1.000 204 E CA 2.053 58.456 56.400 0.004 0.000 0.803 204 E CB -0.151 29.551 29.700 0.004 0.000 0.750 204 E HN 0.614 nan 8.360 nan 0.000 0.448 205 T N 0.493 115.049 114.554 0.003 0.000 2.821 205 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 205 T C 1.788 176.491 174.700 0.005 0.000 1.046 205 T CA 1.050 63.152 62.100 0.003 0.000 1.139 205 T CB -0.204 68.665 68.868 0.001 0.000 0.871 205 T HN 0.329 nan 8.240 nan 0.000 0.454 206 A N 1.353 124.176 122.820 0.004 0.000 1.902 206 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 206 A C 2.278 179.870 177.584 0.014 0.000 1.181 206 A CA 1.115 53.157 52.037 0.009 0.000 0.623 206 A CB -0.801 18.201 19.000 0.002 0.000 0.818 206 A HN 0.463 nan 8.150 nan 0.000 0.443 207 L N -1.132 120.097 121.223 0.010 0.000 2.046 207 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 207 L C 2.878 179.756 176.870 0.013 0.000 1.077 207 L CA 1.461 56.308 54.840 0.011 0.000 0.747 207 L CB -0.494 41.570 42.059 0.008 0.000 0.896 207 L HN 0.350 nan 8.230 nan 0.000 0.432 208 R N -0.347 120.160 120.500 0.010 0.000 2.081 208 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 208 R C 2.214 178.522 176.300 0.013 0.000 1.131 208 R CA 1.331 57.437 56.100 0.010 0.000 0.960 208 R CB -0.538 29.765 30.300 0.006 0.000 0.856 208 R HN 0.179 nan 8.270 nan 0.000 0.436 209 L N 1.215 122.448 121.223 0.015 0.000 1.994 209 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 209 L C 1.942 178.834 176.870 0.037 0.000 1.071 209 L CA 1.698 56.550 54.840 0.020 0.000 0.745 209 L CB -0.525 41.546 42.059 0.020 0.000 0.892 209 L HN 0.131 nan 8.230 nan 0.000 0.431 210 L N -0.729 120.521 121.223 0.044 0.000 2.079 210 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 210 L C 2.719 179.612 176.870 0.037 0.000 1.081 210 L CA 1.381 56.252 54.840 0.053 0.000 0.752 210 L CB -0.497 41.584 42.059 0.037 0.000 0.896 210 L HN 0.268 nan 8.230 nan 0.000 0.433 211 R N -0.356 120.160 120.500 0.026 0.000 2.189 211 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 211 R C 2.144 178.457 176.300 0.022 0.000 1.074 211 R CA 0.765 56.877 56.100 0.021 0.000 0.991 211 R CB -0.100 30.209 30.300 0.015 0.000 0.883 211 R HN 0.339 nan 8.270 nan 0.000 0.457 212 L N 0.633 121.869 121.223 0.022 0.000 2.341 212 L HA 0.054 4.394 4.340 -0.000 0.000 0.214 212 L C 0.562 177.446 176.870 0.023 0.000 1.115 212 L CA 0.085 54.936 54.840 0.018 0.000 0.820 212 L CB 0.019 42.084 42.059 0.011 0.000 0.944 212 L HN 0.094 nan 8.230 nan 0.000 0.452 213 L N 1.797 123.041 121.223 0.036 0.000 2.453 213 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 213 L C -1.653 175.243 176.870 0.044 0.000 1.182 213 L CA -1.423 53.444 54.840 0.044 0.000 0.858 213 L CB -0.076 42.036 42.059 0.087 0.000 1.120 213 L HN -0.044 nan 8.230 nan 0.000 0.474 214 P HA 0.065 nan 4.420 nan 0.000 0.276 214 P C -0.713 176.631 177.300 0.073 0.000 1.252 214 P CA -0.451 62.682 63.100 0.055 0.000 0.802 214 P CB 0.657 32.379 31.700 0.038 0.000 1.035 215 H N 0.118 119.189 119.070 0.002 0.000 2.757 215 H HA 0.172 4.728 4.556 -0.000 0.000 0.370 215 H C 1.242 176.568 175.328 -0.004 0.000 1.172 215 H CA 1.795 57.841 56.048 -0.002 0.000 1.426 215 H CB 0.310 30.068 29.762 -0.007 0.000 1.438 215 H HN 0.820 nan 8.280 nan 0.000 0.612 216 G N 3.362 111.769 108.800 -0.653 0.000 2.176 216 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 216 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 216 G C 0.080 174.877 174.900 -0.173 0.000 0.986 216 G CA 0.176 45.088 45.100 -0.313 0.000 0.643 216 G HN 0.563 nan 8.290 nan 0.000 0.522 217 L N 1.666 122.811 121.223 -0.130 0.000 2.260 217 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 217 L C -0.187 176.682 176.870 -0.001 0.000 1.057 217 L CA -0.632 54.202 54.840 -0.011 0.000 0.811 217 L CB 1.237 43.374 42.059 0.130 0.000 1.184 217 L HN 0.173 nan 8.230 nan 0.000 0.429 218 D N 5.016 125.408 120.400 -0.013 0.000 2.359 218 D HA 0.515 5.155 4.640 -0.000 0.000 0.230 218 D C -0.856 175.491 176.300 0.078 0.000 1.118 218 D CA -0.050 53.925 54.000 -0.042 0.000 0.844 218 D CB 0.449 41.227 40.800 -0.036 0.000 1.059 218 D HN 0.246 nan 8.370 nan 0.000 0.493 219 F N 1.354 121.225 119.950 -0.132 0.000 2.773 219 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 219 F C -1.842 173.867 175.800 -0.152 0.000 1.160 219 F CA -1.466 56.433 58.000 -0.169 0.000 0.920 219 F CB 0.651 39.578 39.000 -0.123 0.000 1.323 219 F HN 0.254 nan 8.300 nan 0.000 0.457 220 A N 1.786 124.602 122.820 -0.006 0.000 2.337 220 A HA 0.749 5.069 4.320 -0.000 0.000 0.329 220 A C -1.800 175.902 177.584 0.196 0.000 1.146 220 A CA -0.782 51.253 52.037 -0.003 0.000 0.800 220 A CB 1.422 20.460 19.000 0.063 0.000 1.220 220 A HN 1.007 nan 8.150 nan 0.000 0.472 221 L N 1.539 122.845 121.223 0.137 0.000 2.260 221 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 221 L C 0.164 177.086 176.870 0.087 0.000 1.057 221 L CA 0.140 55.089 54.840 0.180 0.000 0.811 221 L CB 0.810 42.961 42.059 0.154 0.000 1.184 221 L HN 0.784 nan 8.230 nan 0.000 0.429 222 E N 4.873 125.115 120.200 0.069 0.000 2.191 222 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 222 E C 0.174 176.764 176.600 -0.017 0.000 0.972 222 E CA -0.200 56.219 56.400 0.031 0.000 0.804 222 E CB 1.208 30.933 29.700 0.042 0.000 1.110 222 E HN 0.955 nan 8.360 nan 0.000 0.394 223 A N 5.338 128.110 122.820 -0.080 0.000 2.415 223 A HA -0.132 4.188 4.320 -0.000 0.000 0.292 223 A C -1.660 175.852 177.584 -0.119 0.000 1.452 223 A CA 0.537 52.481 52.037 -0.156 0.000 0.750 223 A CB -1.361 17.575 19.000 -0.107 0.000 1.099 223 A HN 0.731 nan 8.150 nan 0.000 0.391 224 P HA -0.072 nan 4.420 nan 0.000 0.215 224 P C 0.715 177.967 177.300 -0.081 0.000 1.157 224 P CA 1.602 64.660 63.100 -0.071 0.000 0.868 224 P CB -0.057 31.610 31.700 -0.055 0.000 0.788 225 C N -1.540 117.683 119.300 -0.127 0.000 2.719 225 C HA 0.699 5.159 4.460 -0.000 0.000 0.327 225 C C 2.135 177.047 174.990 -0.130 0.000 1.238 225 C CA -0.050 58.905 59.018 -0.104 0.000 1.727 225 C CB 1.032 28.721 27.740 -0.085 0.000 2.256 225 C HN 0.203 nan 8.230 nan 0.000 0.489 226 A N 0.728 123.499 122.820 -0.082 0.000 1.969 226 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 226 A C 1.102 178.648 177.584 -0.064 0.000 1.169 226 A CA 1.984 53.977 52.037 -0.073 0.000 0.635 226 A CB -0.603 18.375 19.000 -0.037 0.000 0.810 226 A HN 1.009 nan 8.150 nan 0.000 0.445 227 T N -6.691 107.840 114.554 -0.038 0.000 2.942 227 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 227 T C 0.721 175.451 174.700 0.051 0.000 1.044 227 T CA -0.638 61.480 62.100 0.030 0.000 1.023 227 T CB 1.019 69.923 68.868 0.061 0.000 1.123 227 T HN 0.353 nan 8.240 nan 0.000 0.512 228 W N 1.607 122.891 121.300 -0.026 0.000 2.335 228 W HA -0.127 4.533 4.660 -0.000 0.000 0.311 228 W C 2.340 178.881 176.519 0.038 0.000 1.213 228 W CA 1.477 58.838 57.345 0.028 0.000 1.274 228 W CB -0.190 29.308 29.460 0.064 0.000 1.148 228 W HN 0.855 nan 8.180 nan 0.000 0.498 229 R N 0.696 121.369 120.500 0.287 0.000 2.083 229 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 229 R C 2.107 178.462 176.300 0.092 0.000 1.137 229 R CA 2.184 58.393 56.100 0.182 0.000 0.951 229 R CB -0.527 29.848 30.300 0.125 0.000 0.851 229 R HN 0.231 nan 8.270 nan 0.000 0.434 230 E N -0.429 119.800 120.200 0.049 0.000 2.077 230 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 230 E C 2.183 178.769 176.600 -0.023 0.000 0.989 230 E CA 1.505 57.909 56.400 0.007 0.000 0.800 230 E CB -0.121 29.573 29.700 -0.011 0.000 0.746 230 E HN 0.428 nan 8.360 nan 0.000 0.452 231 C N 0.816 120.071 119.300 -0.075 0.000 2.425 231 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 231 C C 2.496 177.461 174.990 -0.042 0.000 1.280 231 C CA 0.112 59.058 59.018 -0.120 0.000 1.744 231 C CB -0.657 26.893 27.740 -0.316 0.000 1.989 231 C HN 0.424 nan 8.230 nan 0.000 0.491 232 I N 0.658 121.225 120.570 -0.006 0.000 2.252 232 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 232 I C 2.726 178.867 176.117 0.039 0.000 1.102 232 I CA 1.555 62.882 61.300 0.045 0.000 1.385 232 I CB -1.592 36.485 38.000 0.129 0.000 1.064 232 I HN 0.307 nan 8.210 nan 0.000 0.414 233 S N 1.016 116.739 115.700 0.038 0.000 2.370 233 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 233 S C 2.039 176.649 174.600 0.016 0.000 1.033 233 S CA 1.491 59.709 58.200 0.029 0.000 1.011 233 S CB -0.350 62.867 63.200 0.027 0.000 0.852 233 S HN 0.344 nan 8.310 nan 0.000 0.457 234 L N 2.073 123.299 121.223 0.005 0.000 2.056 234 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 234 L C 2.352 179.223 176.870 0.002 0.000 1.078 234 L CA 2.145 56.985 54.840 -0.001 0.000 0.749 234 L CB -0.970 41.081 42.059 -0.013 0.000 0.901 234 L HN 0.303 nan 8.230 nan 0.000 0.433 235 R N 0.146 120.648 120.500 0.004 0.000 2.117 235 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 235 R C 2.255 178.559 176.300 0.008 0.000 1.143 235 R CA 1.792 57.896 56.100 0.006 0.000 0.968 235 R CB -0.411 29.896 30.300 0.011 0.000 0.863 235 R HN 0.406 nan 8.270 nan 0.000 0.444 236 R N -0.209 120.300 120.500 0.014 0.000 2.235 236 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 236 R C 1.033 177.339 176.300 0.010 0.000 1.059 236 R CA 1.304 57.413 56.100 0.016 0.000 0.997 236 R CB 0.067 30.380 30.300 0.022 0.000 0.884 236 R HN 0.172 nan 8.270 nan 0.000 0.462 237 K N -0.097 120.307 120.400 0.007 0.000 2.478 237 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 237 K C -0.230 176.370 176.600 0.000 0.000 1.033 237 K CA -0.010 56.280 56.287 0.005 0.000 1.091 237 K CB 1.469 33.973 32.500 0.007 0.000 0.844 237 K HN -0.097 nan 8.250 nan 0.000 0.507 238 T N 0.246 114.797 114.554 -0.004 0.000 2.853 238 T HA 0.093 4.443 4.350 -0.000 0.000 0.311 238 T C -1.302 173.385 174.700 -0.021 0.000 1.307 238 T CA -0.707 61.385 62.100 -0.013 0.000 1.019 238 T CB 1.472 70.330 68.868 -0.016 0.000 1.264 238 T HN 0.196 nan 8.240 nan 0.000 0.497 239 D N 2.117 122.497 120.400 -0.033 0.000 2.431 239 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 239 D C 0.735 176.995 176.300 -0.066 0.000 1.130 239 D CA -0.304 53.673 54.000 -0.038 0.000 0.834 239 D CB -0.182 40.599 40.800 -0.031 0.000 0.985 239 D HN 0.553 nan 8.370 nan 0.000 0.504 240 I N 1.209 121.726 120.570 -0.088 0.000 2.634 240 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 240 I C -2.221 173.833 176.117 -0.105 0.000 1.124 240 I CA -2.007 59.204 61.300 -0.148 0.000 1.417 240 I CB 1.017 38.902 38.000 -0.191 0.000 1.396 240 I HN -0.260 nan 8.210 nan 0.000 0.571 241 P HA 0.212 nan 4.420 nan 0.000 0.268 241 P C -1.045 176.236 177.300 -0.031 0.000 1.204 241 P CA 0.317 63.385 63.100 -0.052 0.000 0.768 241 P CB 0.393 32.078 31.700 -0.026 0.000 0.842 242 I N 4.008 124.569 120.570 -0.016 0.000 2.433 242 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 242 I C -0.267 175.864 176.117 0.023 0.000 1.001 242 I CA -0.792 60.516 61.300 0.014 0.000 1.119 242 I CB 1.551 39.570 38.000 0.031 0.000 1.289 242 I HN 0.063 nan 8.210 nan 0.000 0.438 243 I N 6.038 126.646 120.570 0.063 0.000 2.406 243 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 243 I C -0.627 175.573 176.117 0.139 0.000 0.999 243 I CA -0.742 60.599 61.300 0.070 0.000 1.124 243 I CB 1.357 39.404 38.000 0.079 0.000 1.289 243 I HN 0.343 nan 8.210 nan 0.000 0.441 244 Y N 4.516 124.729 120.300 -0.146 0.000 2.304 244 Y HA 0.222 4.772 4.550 -0.000 0.000 0.328 244 Y C 0.873 176.727 175.900 -0.077 0.000 1.123 244 Y CA 0.010 58.022 58.100 -0.148 0.000 1.218 244 Y CB 1.105 39.440 38.460 -0.208 0.000 1.207 244 Y HN 0.567 nan 8.280 nan 0.000 0.495 245 D N 0.817 121.219 120.400 0.003 0.000 3.054 245 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 245 D C 1.288 177.579 176.300 -0.016 0.000 1.527 245 D CA 0.538 54.556 54.000 0.030 0.000 1.427 245 D CB 0.072 40.902 40.800 0.050 0.000 1.059 245 D HN 0.519 nan 8.370 nan 0.000 0.243 246 E N 0.372 120.500 120.200 -0.121 0.000 2.130 246 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 246 E C 2.018 178.545 176.600 -0.121 0.000 0.998 246 E CA 0.951 57.207 56.400 -0.240 0.000 0.806 246 E CB -0.134 29.350 29.700 -0.359 0.000 0.738 246 E HN 0.337 nan 8.360 nan 0.000 0.459 247 L N -0.266 120.891 121.223 -0.110 0.000 2.492 247 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 247 L C 0.663 177.687 176.870 0.256 0.000 1.132 247 L CA -0.134 54.729 54.840 0.039 0.000 0.850 247 L CB -0.069 41.870 42.059 -0.200 0.000 0.966 247 L HN -0.008 nan 8.230 nan 0.000 0.454 248 A N 0.267 123.200 122.820 0.190 0.000 2.391 248 A HA 0.431 4.751 4.320 -0.000 0.000 0.316 248 A C 0.817 178.490 177.584 0.148 0.000 1.381 248 A CA -0.112 52.057 52.037 0.220 0.000 0.998 248 A CB -0.059 19.045 19.000 0.172 0.000 1.147 248 A HN 0.331 nan 8.150 nan 0.000 0.545 249 T N 0.767 115.415 114.554 0.156 0.000 2.947 249 T HA 0.207 4.557 4.350 -0.000 0.000 0.180 249 T C 0.735 175.491 174.700 0.094 0.000 0.750 249 T CA 0.382 62.544 62.100 0.104 0.000 1.687 249 T CB -0.706 68.213 68.868 0.085 0.000 2.488 249 T HN 0.614 nan 8.240 nan 0.000 0.417 250 N N 1.817 120.566 118.700 0.083 0.000 2.405 250 N HA 0.171 4.911 4.740 -0.000 0.000 0.269 250 N C 1.081 176.639 175.510 0.079 0.000 1.249 250 N CA -0.395 52.698 53.050 0.072 0.000 0.974 250 N CB 0.208 38.728 38.487 0.055 0.000 1.204 250 N HN 0.659 nan 8.380 nan 0.000 0.565 251 E N -0.267 119.973 120.200 0.067 0.000 2.204 251 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 251 E C 1.138 177.775 176.600 0.062 0.000 0.990 251 E CA 1.276 57.716 56.400 0.067 0.000 0.821 251 E CB -0.522 29.212 29.700 0.056 0.000 0.750 251 E HN 0.600 nan 8.360 nan 0.000 0.477 252 M N 1.961 121.589 119.600 0.046 0.000 2.229 252 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 252 M C 2.496 178.815 176.300 0.032 0.000 1.063 252 M CA 1.934 57.249 55.300 0.025 0.000 1.114 252 M CB -0.468 32.133 32.600 0.001 0.000 1.387 252 M HN 0.269 nan 8.290 nan 0.000 0.420 253 S N 0.160 115.902 115.700 0.069 0.000 2.406 253 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 253 S C 1.929 176.678 174.600 0.248 0.000 1.020 253 S CA 0.753 59.037 58.200 0.140 0.000 0.965 253 S CB -0.571 62.769 63.200 0.234 0.000 0.798 253 S HN 0.338 nan 8.310 nan 0.000 0.488 254 I N 1.967 122.646 120.570 0.183 0.000 2.252 254 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 254 I C 2.515 178.736 176.117 0.173 0.000 1.102 254 I CA 0.617 62.026 61.300 0.183 0.000 1.385 254 I CB -1.660 36.427 38.000 0.144 0.000 1.064 254 I HN 0.219 nan 8.210 nan 0.000 0.414 255 V N 1.189 121.172 119.914 0.115 0.000 2.490 255 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 255 V C 2.577 178.731 176.094 0.099 0.000 1.061 255 V CA 1.624 63.973 62.300 0.082 0.000 1.064 255 V CB -0.694 31.154 31.823 0.041 0.000 0.670 255 V HN 0.311 nan 8.190 nan 0.000 0.461 256 K N 0.619 121.086 120.400 0.111 0.000 2.148 256 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 256 K C 1.771 178.569 176.600 0.329 0.000 1.050 256 K CA 1.424 57.778 56.287 0.111 0.000 0.942 256 K CB -0.469 31.951 32.500 -0.134 0.000 0.724 256 K HN 0.446 nan 8.250 nan 0.000 0.446 257 I N 0.232 121.032 120.570 0.383 0.000 2.179 257 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 257 I C 2.050 178.279 176.117 0.186 0.000 1.088 257 I CA 1.153 62.574 61.300 0.200 0.000 1.357 257 I CB -0.213 37.748 38.000 -0.065 0.000 1.051 257 I HN 0.114 nan 8.210 nan 0.000 0.409 258 L N 0.370 121.726 121.223 0.221 0.000 2.056 258 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 258 L C 2.805 179.735 176.870 0.100 0.000 1.078 258 L CA 1.247 56.179 54.840 0.154 0.000 0.749 258 L CB -0.605 41.475 42.059 0.036 0.000 0.901 258 L HN 0.227 nan 8.230 nan 0.000 0.433 259 A N -0.511 122.369 122.820 0.099 0.000 1.972 259 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 259 A C 1.646 179.288 177.584 0.096 0.000 1.169 259 A CA 1.869 53.951 52.037 0.075 0.000 0.635 259 A CB -0.327 18.707 19.000 0.056 0.000 0.810 259 A HN 0.359 nan 8.150 nan 0.000 0.446 260 D N -1.082 119.407 120.400 0.149 0.000 2.349 260 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 260 D C 0.056 176.421 176.300 0.109 0.000 1.063 260 D CA 0.684 54.780 54.000 0.161 0.000 0.847 260 D CB -0.041 40.941 40.800 0.302 0.000 0.933 260 D HN 0.422 nan 8.370 nan 0.000 0.513 261 D N -0.043 120.415 120.400 0.096 0.000 2.686 261 D HA -0.251 4.389 4.640 -0.000 0.000 0.235 261 D C 1.013 177.327 176.300 0.024 0.000 1.160 261 D CA 0.699 54.746 54.000 0.079 0.000 0.645 261 D CB -0.905 39.932 40.800 0.062 0.000 1.039 261 D HN 0.221 nan 8.370 nan 0.000 0.423 262 A N -0.643 122.150 122.820 -0.046 0.000 2.072 262 A HA 0.548 4.868 4.320 -0.000 0.000 0.216 262 A C 1.232 178.645 177.584 -0.284 0.000 1.156 262 A CA 1.509 53.440 52.037 -0.177 0.000 0.701 262 A CB 0.301 19.105 19.000 -0.328 0.000 0.816 262 A HN 0.993 nan 8.150 nan 0.000 0.458 263 A N -1.538 121.061 122.820 -0.368 0.000 2.568 263 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 263 A C -0.345 176.980 177.584 -0.431 0.000 1.159 263 A CA -0.300 51.505 52.037 -0.388 0.000 0.679 263 A CB 0.299 18.951 19.000 -0.579 0.000 1.285 263 A HN -0.071 nan 8.150 nan 0.000 0.428 264 E N -0.647 119.349 120.200 -0.339 0.000 2.489 264 E HA 0.446 4.796 4.350 -0.000 0.000 0.204 264 E C 0.537 176.947 176.600 -0.315 0.000 1.006 264 E CA 1.060 57.325 56.400 -0.226 0.000 0.936 264 E CB 1.154 30.826 29.700 -0.047 0.000 1.002 264 E HN 1.195 nan 8.360 nan 0.000 0.488 265 G N 0.103 108.610 108.800 -0.489 0.000 2.320 265 G HA2 0.450 4.410 3.960 -0.000 0.000 0.296 265 G HA3 0.450 4.410 3.960 -0.000 0.000 0.296 265 G C -1.521 173.250 174.900 -0.216 0.000 1.306 265 G CA -0.517 44.403 45.100 -0.301 0.000 0.836 265 G HN 0.113 nan 8.290 nan 0.000 0.517 266 I N -2.672 117.853 120.570 -0.075 0.000 3.074 266 I HA 0.774 4.944 4.170 -0.000 0.000 0.310 266 I C -1.768 174.365 176.117 0.026 0.000 1.153 266 I CA -1.058 60.238 61.300 -0.006 0.000 0.993 266 I CB 2.815 40.828 38.000 0.021 0.000 1.237 266 I HN 0.367 nan 8.210 nan 0.000 0.443 267 D N 4.372 124.800 120.400 0.047 0.000 2.443 267 D HA 0.297 4.937 4.640 -0.000 0.000 0.221 267 D C -1.072 175.256 176.300 0.046 0.000 1.097 267 D CA -0.180 53.846 54.000 0.043 0.000 0.865 267 D CB 1.375 42.205 40.800 0.050 0.000 1.034 267 D HN 0.669 nan 8.370 nan 0.000 0.511 268 L N 4.303 125.545 121.223 0.032 0.000 2.312 268 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 268 L C -0.037 176.849 176.870 0.027 0.000 1.091 268 L CA -0.393 54.468 54.840 0.034 0.000 0.846 268 L CB 0.037 42.110 42.059 0.023 0.000 1.219 268 L HN 0.097 nan 8.230 nan 0.000 0.439 269 K N 5.217 125.643 120.400 0.044 0.000 2.234 269 K HA 0.213 4.533 4.320 -0.000 0.000 0.277 269 K C 0.948 177.573 176.600 0.041 0.000 1.038 269 K CA -0.810 55.500 56.287 0.038 0.000 0.888 269 K CB 1.752 34.290 32.500 0.064 0.000 1.091 269 K HN 0.526 nan 8.250 nan 0.000 0.467 270 I N 1.716 122.301 120.570 0.024 0.000 2.113 270 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 270 I C 2.233 178.379 176.117 0.048 0.000 1.057 270 I CA 2.008 63.323 61.300 0.026 0.000 1.314 270 I CB -1.416 36.594 38.000 0.017 0.000 1.022 270 I HN 0.649 nan 8.210 nan 0.000 0.408 271 S N -0.056 115.678 115.700 0.057 0.000 2.522 271 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 271 S C 1.875 176.526 174.600 0.084 0.000 0.986 271 S CA 0.779 59.023 58.200 0.073 0.000 0.929 271 S CB -0.221 63.024 63.200 0.074 0.000 0.769 271 S HN 0.523 nan 8.310 nan 0.000 0.529 272 K N 1.056 121.509 120.400 0.087 0.000 2.242 272 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 272 K C 2.113 178.758 176.600 0.076 0.000 1.050 272 K CA 0.709 57.051 56.287 0.092 0.000 0.981 272 K CB -0.403 32.165 32.500 0.112 0.000 0.795 272 K HN 0.349 nan 8.250 nan 0.000 0.477 273 A N 0.331 123.193 122.820 0.070 0.000 1.968 273 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 273 A C 1.572 179.196 177.584 0.067 0.000 1.169 273 A CA 1.288 53.364 52.037 0.066 0.000 0.638 273 A CB -0.424 18.608 19.000 0.054 0.000 0.812 273 A HN 0.556 nan 8.150 nan 0.000 0.446 274 G N -3.526 105.316 108.800 0.070 0.000 2.183 274 G HA2 0.422 4.382 3.960 -0.000 0.000 0.168 274 G HA3 0.422 4.382 3.960 -0.000 0.000 0.168 274 G C 1.068 176.019 174.900 0.085 0.000 1.008 274 G CA 0.347 45.493 45.100 0.077 0.000 0.677 274 G HN 2.310 nan 8.290 nan 0.000 0.498 275 G N -1.462 107.382 108.800 0.074 0.000 2.343 275 G HA2 0.193 4.153 3.960 -0.000 0.000 0.562 275 G HA3 0.193 4.153 3.960 -0.000 0.000 0.562 275 G C 0.589 175.507 174.900 0.030 0.000 1.269 275 G CA -0.102 45.045 45.100 0.078 0.000 1.011 275 G HN 0.911 nan 8.290 nan 0.000 0.498 276 L N 0.200 121.410 121.223 -0.022 0.000 2.179 276 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 276 L C 3.191 179.975 176.870 -0.143 0.000 1.096 276 L CA 1.992 56.682 54.840 -0.249 0.000 0.779 276 L CB -0.575 41.052 42.059 -0.721 0.000 0.922 276 L HN 0.730 nan 8.230 nan 0.000 0.443 277 T N -0.655 114.016 114.554 0.194 0.000 2.701 277 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 277 T C 2.031 176.826 174.700 0.157 0.000 1.040 277 T CA 1.150 63.454 62.100 0.339 0.000 1.147 277 T CB -0.123 68.987 68.868 0.403 0.000 0.865 277 T HN 0.257 nan 8.240 nan 0.000 0.426 278 R N 0.439 121.008 120.500 0.116 0.000 2.115 278 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 278 R C 2.841 179.172 176.300 0.052 0.000 1.111 278 R CA 1.039 57.188 56.100 0.081 0.000 0.976 278 R CB -0.607 29.738 30.300 0.076 0.000 0.870 278 R HN 0.437 nan 8.270 nan 0.000 0.445 279 G N 0.990 109.803 108.800 0.022 0.000 2.418 279 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 279 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 279 G C 1.453 176.345 174.900 -0.013 0.000 1.158 279 G CA 0.380 45.475 45.100 -0.009 0.000 0.771 279 G HN 0.237 nan 8.290 nan 0.000 0.545 280 R N 0.351 120.840 120.500 -0.018 0.000 2.075 280 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 280 R C 2.779 179.101 176.300 0.036 0.000 1.126 280 R CA 1.043 57.143 56.100 0.000 0.000 0.963 280 R CB -0.246 30.075 30.300 0.035 0.000 0.858 280 R HN 0.288 nan 8.270 nan 0.000 0.435 281 R N 0.197 120.731 120.500 0.056 0.000 2.083 281 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 281 R C 2.503 178.831 176.300 0.046 0.000 1.137 281 R CA 2.117 58.251 56.100 0.056 0.000 0.951 281 R CB -0.290 30.048 30.300 0.063 0.000 0.851 281 R HN 0.418 nan 8.270 nan 0.000 0.434 282 Q N -0.112 119.716 119.800 0.047 0.000 2.119 282 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 282 Q C 2.233 178.261 176.000 0.047 0.000 0.972 282 Q CA 1.029 56.865 55.803 0.054 0.000 0.847 282 Q CB -0.139 28.635 28.738 0.060 0.000 0.903 282 Q HN 0.268 nan 8.270 nan 0.000 0.433 283 R N 0.978 121.495 120.500 0.029 0.000 2.094 283 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 283 R C 1.200 177.511 176.300 0.019 0.000 1.137 283 R CA 2.024 58.135 56.100 0.019 0.000 0.943 283 R CB -0.092 30.207 30.300 -0.001 0.000 0.850 283 R HN 0.212 nan 8.270 nan 0.000 0.433 284 D N 0.289 120.701 120.400 0.019 0.000 2.178 284 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 284 D C 1.927 178.229 176.300 0.003 0.000 0.980 284 D CA 1.093 55.101 54.000 0.013 0.000 0.842 284 D CB -0.102 40.709 40.800 0.020 0.000 0.948 284 D HN 0.360 nan 8.370 nan 0.000 0.472 285 I N 0.191 120.768 120.570 0.013 0.000 2.202 285 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 285 I C 2.334 178.434 176.117 -0.028 0.000 1.091 285 I CA 0.662 61.961 61.300 -0.002 0.000 1.368 285 I CB -0.145 37.872 38.000 0.028 0.000 1.058 285 I HN 0.074 nan 8.210 nan 0.000 0.410 286 C N 0.648 119.965 119.300 0.028 0.000 2.432 286 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 286 C C 2.730 177.714 174.990 -0.010 0.000 1.249 286 C CA 0.567 59.620 59.018 0.058 0.000 1.725 286 C CB -0.993 26.836 27.740 0.148 0.000 2.028 286 C HN 0.446 nan 8.230 nan 0.000 0.477 287 L N 1.003 122.223 121.223 -0.005 0.000 2.083 287 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 287 L C 2.856 179.700 176.870 -0.044 0.000 1.083 287 L CA 1.491 56.321 54.840 -0.016 0.000 0.752 287 L CB -0.741 41.313 42.059 -0.008 0.000 0.899 287 L HN 0.343 nan 8.230 nan 0.000 0.433 288 A N -0.078 122.708 122.820 -0.057 0.000 1.969 288 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 288 A C 2.426 179.939 177.584 -0.117 0.000 1.169 288 A CA 1.625 53.620 52.037 -0.070 0.000 0.635 288 A CB -0.450 18.514 19.000 -0.060 0.000 0.810 288 A HN 0.397 nan 8.150 nan 0.000 0.445 289 A N -2.199 120.501 122.820 -0.200 0.000 2.081 289 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 289 A C 1.807 179.228 177.584 -0.271 0.000 1.158 289 A CA 1.333 53.168 52.037 -0.337 0.000 0.724 289 A CB -0.565 18.001 19.000 -0.724 0.000 0.826 289 A HN 1.859 nan 8.150 nan 0.000 0.463 290 G N -2.547 106.163 108.800 -0.151 0.000 2.134 290 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 290 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 290 G C -0.228 174.725 174.900 0.089 0.000 0.993 290 G CA 0.016 45.094 45.100 -0.035 0.000 0.669 290 G HN 0.281 nan 8.290 nan 0.000 0.519 291 Y N 1.978 122.266 120.300 -0.021 0.000 2.304 291 Y HA 0.565 5.115 4.550 -0.000 0.000 0.327 291 Y C 1.348 177.231 175.900 -0.029 0.000 1.209 291 Y CA -1.120 56.966 58.100 -0.024 0.000 1.299 291 Y CB 1.222 39.667 38.460 -0.026 0.000 1.249 291 Y HN 0.420 nan 8.280 nan 0.000 0.519 292 S N 1.282 117.051 115.700 0.114 0.000 2.617 292 S HA 0.721 5.191 4.470 -0.000 0.000 0.269 292 S C -0.739 173.866 174.600 0.008 0.000 1.292 292 S CA -0.701 57.507 58.200 0.013 0.000 1.010 292 S CB 1.296 64.465 63.200 -0.052 0.000 0.944 292 S HN 0.319 nan 8.310 nan 0.000 0.536 293 V N 1.536 121.434 119.914 -0.026 0.000 2.569 293 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 293 V C -0.177 175.890 176.094 -0.044 0.000 1.044 293 V CA -0.693 61.598 62.300 -0.016 0.000 0.874 293 V CB 1.649 33.473 31.823 0.001 0.000 1.002 293 V HN 1.004 nan 8.190 nan 0.000 0.424 294 S N 3.565 119.248 115.700 -0.028 0.000 2.475 294 S HA 0.761 5.231 4.470 -0.000 0.000 0.298 294 S C -0.699 173.888 174.600 -0.022 0.000 1.119 294 S CA -0.449 57.731 58.200 -0.034 0.000 1.085 294 S CB 1.529 64.725 63.200 -0.006 0.000 1.028 294 S HN 0.524 nan 8.310 nan 0.000 0.489 295 V N 5.785 125.679 119.914 -0.033 0.000 2.357 295 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 295 V C 0.070 176.150 176.094 -0.024 0.000 1.018 295 V CA -0.427 61.856 62.300 -0.030 0.000 0.841 295 V CB 0.857 32.652 31.823 -0.047 0.000 0.991 295 V HN 0.952 nan 8.190 nan 0.000 0.437 296 Q N 2.636 122.427 119.800 -0.016 0.000 3.232 296 Q HA 0.779 5.119 4.340 -0.000 0.000 0.348 296 Q C -1.211 174.778 176.000 -0.018 0.000 0.877 296 Q CA -0.944 54.847 55.803 -0.021 0.000 0.835 296 Q CB 2.224 30.937 28.738 -0.042 0.000 1.450 296 Q HN 0.654 nan 8.270 nan 0.000 0.471 297 E N -0.678 119.494 120.200 -0.047 0.000 2.412 297 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 297 E C -0.272 176.258 176.600 -0.117 0.000 0.984 297 E CA 0.063 56.435 56.400 -0.046 0.000 0.788 297 E CB 1.468 31.151 29.700 -0.029 0.000 1.277 297 E HN 0.611 nan 8.360 nan 0.000 0.455 298 T N -0.947 113.551 114.554 -0.093 0.000 2.746 298 T HA 0.006 4.355 4.350 -0.000 0.000 0.267 298 T C 1.157 175.706 174.700 -0.251 0.000 1.039 298 T CA 0.950 62.935 62.100 -0.192 0.000 1.142 298 T CB -0.336 68.524 68.868 -0.014 0.000 0.866 298 T HN 0.502 nan 8.240 nan 0.000 0.444 299 C N -1.098 118.088 119.300 -0.189 0.000 3.165 299 C HA 0.642 5.102 4.460 -0.000 0.000 0.345 299 C C -0.669 174.222 174.990 -0.165 0.000 1.367 299 C CA 0.272 59.122 59.018 -0.280 0.000 1.205 299 C CB 1.073 28.477 27.740 -0.560 0.000 1.447 299 C HN 1.293 nan 8.230 nan 0.000 0.451 300 G N 1.755 110.464 108.800 -0.152 0.000 2.358 300 G HA2 0.561 4.521 3.960 -0.000 0.000 0.303 300 G HA3 0.561 4.521 3.960 -0.000 0.000 0.303 300 G C -0.652 174.234 174.900 -0.024 0.000 1.537 300 G CA 0.546 45.617 45.100 -0.049 0.000 0.928 300 G HN 2.018 nan 8.290 nan 0.000 0.656 301 S N -0.504 115.209 115.700 0.021 0.000 2.481 301 S HA 0.446 4.916 4.470 -0.000 0.000 0.267 301 S C 1.034 175.668 174.600 0.056 0.000 1.174 301 S CA 0.791 59.008 58.200 0.028 0.000 1.027 301 S CB 0.727 63.953 63.200 0.043 0.000 1.117 301 S HN 0.520 nan 8.310 nan 0.000 0.495 302 D N 0.624 121.074 120.400 0.082 0.000 2.178 302 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 302 D C 1.692 178.115 176.300 0.205 0.000 0.980 302 D CA 1.218 55.323 54.000 0.174 0.000 0.842 302 D CB -0.432 40.494 40.800 0.210 0.000 0.948 302 D HN 0.444 nan 8.370 nan 0.000 0.472 303 I N 0.876 121.530 120.570 0.141 0.000 2.202 303 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 303 I C 2.455 178.660 176.117 0.146 0.000 1.091 303 I CA 0.906 62.296 61.300 0.150 0.000 1.368 303 I CB -0.320 37.758 38.000 0.130 0.000 1.058 303 I HN 0.007 nan 8.210 nan 0.000 0.410 304 A N 0.676 123.568 122.820 0.120 0.000 1.933 304 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 304 A C 2.214 179.854 177.584 0.094 0.000 1.175 304 A CA 1.295 53.390 52.037 0.097 0.000 0.628 304 A CB -0.890 18.152 19.000 0.071 0.000 0.814 304 A HN 0.441 nan 8.150 nan 0.000 0.444 305 F N 1.177 121.061 119.950 -0.110 0.000 2.216 305 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 305 F C 2.445 178.078 175.800 -0.278 0.000 1.085 305 F CA 0.631 58.477 58.000 -0.257 0.000 1.326 305 F CB -0.615 38.129 39.000 -0.426 0.000 1.027 305 F HN 0.253 nan 8.300 nan 0.000 0.497 306 A N 0.369 123.094 122.820 -0.157 0.000 1.908 306 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 306 A C 2.483 180.084 177.584 0.027 0.000 1.181 306 A CA 1.924 53.970 52.037 0.015 0.000 0.627 306 A CB -1.531 17.662 19.000 0.321 0.000 0.818 306 A HN 0.458 nan 8.150 nan 0.000 0.445 307 A N -0.126 122.711 122.820 0.028 0.000 1.902 307 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 307 A C 2.126 179.670 177.584 -0.068 0.000 1.181 307 A CA 1.469 53.513 52.037 0.013 0.000 0.623 307 A CB -0.592 18.420 19.000 0.020 0.000 0.818 307 A HN 0.503 nan 8.150 nan 0.000 0.443 308 I N -0.383 120.111 120.570 -0.127 0.000 2.127 308 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 308 I C 2.371 178.346 176.117 -0.237 0.000 1.075 308 I CA 1.467 62.675 61.300 -0.153 0.000 1.334 308 I CB -0.377 37.560 38.000 -0.105 0.000 1.040 308 I HN 0.169 nan 8.210 nan 0.000 0.405 309 V N 0.197 119.846 119.914 -0.442 0.000 2.343 309 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 309 V C 2.464 178.373 176.094 -0.307 0.000 1.051 309 V CA 1.814 63.849 62.300 -0.443 0.000 1.036 309 V CB -0.989 30.445 31.823 -0.648 0.000 0.654 309 V HN 0.433 nan 8.190 nan 0.000 0.451 310 H N -0.931 118.044 119.070 -0.159 0.000 2.389 310 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 310 H C 2.182 177.421 175.328 -0.149 0.000 1.081 310 H CA 1.903 57.876 56.048 -0.125 0.000 1.345 310 H CB -0.025 29.669 29.762 -0.113 0.000 1.393 310 H HN 0.328 nan 8.280 nan 0.000 0.520 311 L N 0.915 122.101 121.223 -0.062 0.000 2.027 311 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 311 L C 2.541 179.362 176.870 -0.083 0.000 1.074 311 L CA 1.750 56.528 54.840 -0.102 0.000 0.745 311 L CB -0.842 41.147 42.059 -0.116 0.000 0.898 311 L HN 0.129 nan 8.230 nan 0.000 0.433 312 A N -1.118 121.647 122.820 -0.092 0.000 1.972 312 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 312 A C 2.198 179.740 177.584 -0.069 0.000 1.169 312 A CA 1.555 53.544 52.037 -0.081 0.000 0.635 312 A CB -0.637 18.306 19.000 -0.095 0.000 0.810 312 A HN 0.563 nan 8.150 nan 0.000 0.446 313 Q N 0.037 119.791 119.800 -0.077 0.000 2.515 313 Q HA -0.041 4.299 4.340 -0.000 0.000 0.212 313 Q C 1.416 177.395 176.000 -0.034 0.000 0.970 313 Q CA 1.560 57.329 55.803 -0.057 0.000 0.941 313 Q CB -0.494 28.201 28.738 -0.072 0.000 0.998 313 Q HN 0.719 nan 8.270 nan 0.000 0.518 314 T N -3.667 110.865 114.554 -0.036 0.000 3.085 314 T HA 0.364 4.714 4.350 -0.000 0.000 0.264 314 T C 0.382 175.067 174.700 -0.025 0.000 1.019 314 T CA -0.329 61.755 62.100 -0.026 0.000 0.910 314 T CB 0.078 68.927 68.868 -0.031 0.000 1.059 314 T HN 0.076 nan 8.240 nan 0.000 0.542 315 I N 2.819 123.371 120.570 -0.030 0.000 2.321 315 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 315 I C -2.508 173.595 176.117 -0.024 0.000 0.998 315 I CA -2.870 58.414 61.300 -0.027 0.000 1.227 315 I CB 1.568 39.548 38.000 -0.033 0.000 1.368 315 I HN -0.097 nan 8.210 nan 0.000 0.466 316 P HA -0.064 nan 4.420 nan 0.000 0.264 316 P C 0.763 178.050 177.300 -0.022 0.000 1.183 316 P CA 0.192 63.282 63.100 -0.017 0.000 0.763 316 P CB 0.652 32.344 31.700 -0.014 0.000 0.807 317 E N 3.325 123.515 120.200 -0.017 0.000 2.114 317 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 317 E C 1.820 178.402 176.600 -0.031 0.000 1.008 317 E CA 1.233 57.623 56.400 -0.017 0.000 0.810 317 E CB -0.028 29.669 29.700 -0.004 0.000 0.739 317 E HN 0.280 nan 8.360 nan 0.000 0.456 318 R N -0.336 120.148 120.500 -0.026 0.000 2.152 318 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 318 R C 1.817 178.089 176.300 -0.048 0.000 1.117 318 R CA 1.528 57.610 56.100 -0.031 0.000 0.981 318 R CB 0.062 30.352 30.300 -0.017 0.000 0.870 318 R HN 0.054 nan 8.270 nan 0.000 0.451 319 S N -0.043 115.630 115.700 -0.045 0.000 2.503 319 S HA 0.077 4.547 4.470 -0.000 0.000 0.215 319 S C 0.149 174.703 174.600 -0.077 0.000 1.003 319 S CA -0.467 57.705 58.200 -0.047 0.000 0.910 319 S CB 0.242 63.429 63.200 -0.022 0.000 0.790 319 S HN 0.150 nan 8.310 nan 0.000 0.514 320 L N 2.925 124.097 121.223 -0.085 0.000 2.397 320 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 320 L C 0.132 176.888 176.870 -0.189 0.000 1.148 320 L CA 0.332 55.109 54.840 -0.105 0.000 0.825 320 L CB 0.404 42.418 42.059 -0.075 0.000 1.117 320 L HN -0.137 nan 8.230 nan 0.000 0.456 321 R N 3.991 124.365 120.500 -0.209 0.000 2.886 321 R HA 0.354 4.694 4.340 -0.000 0.000 0.306 321 R C -0.771 175.423 176.300 -0.176 0.000 1.300 321 R CA -0.302 55.593 56.100 -0.341 0.000 1.441 321 R CB -0.532 29.512 30.300 -0.427 0.000 1.328 321 R HN 0.903 nan 8.270 nan 0.000 0.629 322 C N -0.086 119.127 119.300 -0.145 0.000 0.168 322 C HA -0.218 4.242 4.460 -0.000 0.000 0.017 322 C C 0.505 175.442 174.990 -0.088 0.000 0.171 322 C CA -0.574 58.373 59.018 -0.118 0.000 0.499 322 C CB -0.748 26.933 27.740 -0.098 0.000 3.212 322 C HN 0.804 nan 8.230 nan 0.000 1.118 323 I N -1.144 119.374 120.570 -0.086 0.000 2.934 323 I HA 0.878 5.048 4.170 -0.000 0.000 0.306 323 I C -0.823 175.278 176.117 -0.026 0.000 1.110 323 I CA -1.053 60.221 61.300 -0.044 0.000 1.019 323 I CB 1.596 39.578 38.000 -0.030 0.000 1.227 323 I HN 0.684 nan 8.210 nan 0.000 0.434 324 L N 3.026 124.250 121.223 0.001 0.000 2.272 324 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 324 L C 0.149 177.021 176.870 0.003 0.000 1.032 324 L CA 0.137 54.964 54.840 -0.022 0.000 0.810 324 L CB 1.233 43.257 42.059 -0.058 0.000 1.205 324 L HN 0.812 nan 8.230 nan 0.000 0.422 325 E N 4.370 124.493 120.200 -0.128 0.000 1.802 325 E HA 0.055 4.405 4.350 -0.000 0.000 0.265 325 E C 1.227 177.573 176.600 -0.423 0.000 1.168 325 E CA -0.041 56.031 56.400 -0.546 0.000 1.033 325 E CB 0.048 29.402 29.700 -0.577 0.000 1.095 325 E HN 0.984 nan 8.360 nan 0.000 0.436 326 C N 3.478 122.616 119.300 -0.270 0.000 2.403 326 C HA -0.183 4.277 4.460 -0.000 0.000 0.279 326 C C 2.309 177.180 174.990 -0.198 0.000 1.269 326 C CA 0.993 59.902 59.018 -0.181 0.000 1.774 326 C CB -1.106 26.576 27.740 -0.098 0.000 1.993 326 C HN 0.814 nan 8.230 nan 0.000 0.496 327 R N 1.353 121.677 120.500 -0.293 0.000 2.293 327 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 327 R C 1.189 177.401 176.300 -0.147 0.000 1.091 327 R CA 2.028 58.009 56.100 -0.199 0.000 1.004 327 R CB -0.897 29.264 30.300 -0.232 0.000 0.865 327 R HN 0.440 nan 8.270 nan 0.000 0.469 328 D N 0.924 121.220 120.400 -0.173 0.000 2.312 328 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 328 D C 1.484 177.773 176.300 -0.018 0.000 0.964 328 D CA 1.002 54.951 54.000 -0.085 0.000 0.877 328 D CB 0.065 40.827 40.800 -0.063 0.000 0.924 328 D HN 0.310 nan 8.370 nan 0.000 0.515 329 M N -0.194 119.411 119.600 0.007 0.000 2.562 329 M HA 0.047 4.527 4.480 -0.000 0.000 0.257 329 M C 0.434 176.877 176.300 0.239 0.000 1.099 329 M CA 0.251 55.639 55.300 0.147 0.000 1.099 329 M CB 0.408 33.064 32.600 0.092 0.000 1.427 329 M HN -0.112 nan 8.290 nan 0.000 0.489 330 V N -4.063 115.922 119.914 0.119 0.000 3.126 330 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 330 V C 0.570 176.697 176.094 0.054 0.000 1.138 330 V CA -0.496 61.893 62.300 0.147 0.000 1.034 330 V CB 1.522 33.437 31.823 0.154 0.000 1.075 330 V HN 0.238 nan 8.190 nan 0.000 0.442 331 T N -1.990 112.594 114.554 0.051 0.000 3.044 331 T HA 0.357 4.707 4.350 -0.000 0.000 0.260 331 T C 0.168 174.878 174.700 0.017 0.000 1.019 331 T CA 0.060 62.169 62.100 0.016 0.000 0.921 331 T CB 0.138 69.006 68.868 -0.000 0.000 1.053 331 T HN 0.645 nan 8.240 nan 0.000 0.533 332 V N 2.082 122.014 119.914 0.030 0.000 2.370 332 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 332 V C -0.082 176.023 176.094 0.018 0.000 1.023 332 V CA -1.175 61.139 62.300 0.023 0.000 0.857 332 V CB 1.656 33.497 31.823 0.031 0.000 0.985 332 V HN 0.344 nan 8.190 nan 0.000 0.443 333 K N 2.652 123.057 120.400 0.009 0.000 2.276 333 K HA 0.290 4.610 4.320 -0.000 0.000 0.285 333 K C 1.008 177.602 176.600 -0.009 0.000 1.062 333 K CA 0.094 56.385 56.287 0.008 0.000 0.918 333 K CB 1.087 33.593 32.500 0.009 0.000 1.055 333 K HN 0.867 nan 8.250 nan 0.000 0.477 334 T N 0.305 114.852 114.554 -0.012 0.000 3.022 334 T HA 0.360 4.710 4.350 -0.000 0.000 0.250 334 T C 0.289 174.924 174.700 -0.108 0.000 1.060 334 T CA -0.017 62.049 62.100 -0.056 0.000 1.013 334 T CB 0.426 69.270 68.868 -0.040 0.000 0.982 334 T HN 0.475 nan 8.240 nan 0.000 0.508 335 A N 0.470 123.257 122.820 -0.055 0.000 2.608 335 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 335 A C -1.982 175.599 177.584 -0.006 0.000 1.066 335 A CA -0.947 51.043 52.037 -0.078 0.000 0.676 335 A CB 1.018 19.959 19.000 -0.099 0.000 1.277 335 A HN 0.208 nan 8.150 nan 0.000 0.413 336 D N 0.069 120.445 120.400 -0.039 0.000 2.163 336 D HA 0.623 5.263 4.640 -0.000 0.000 0.248 336 D C 0.017 176.279 176.300 -0.063 0.000 1.035 336 D CA 0.466 54.449 54.000 -0.029 0.000 0.872 336 D CB 2.046 42.817 40.800 -0.049 0.000 1.183 336 D HN 1.056 nan 8.370 nan 0.000 0.445 337 G N -0.473 108.251 108.800 -0.126 0.000 2.655 337 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 337 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 337 G C -1.654 172.907 174.900 -0.565 0.000 1.485 337 G CA -0.677 44.188 45.100 -0.392 0.000 0.869 337 G HN 0.462 nan 8.290 nan 0.000 0.540 338 A N 0.712 123.186 122.820 -0.576 0.000 2.280 338 A HA 0.709 5.029 4.320 -0.000 0.000 0.320 338 A C -0.309 176.975 177.584 -0.499 0.000 1.366 338 A CA -0.557 51.249 52.037 -0.384 0.000 0.938 338 A CB -0.080 18.802 19.000 -0.197 0.000 1.157 338 A HN 0.673 nan 8.150 nan 0.000 0.536 339 F N 0.782 120.755 119.950 0.039 0.000 2.641 339 F HA 0.159 4.685 4.527 -0.000 0.000 0.302 339 F C 0.947 176.764 175.800 0.030 0.000 1.098 339 F CA 0.055 58.067 58.000 0.020 0.000 1.318 339 F CB -0.058 39.023 39.000 0.134 0.000 1.035 339 F HN 0.699 nan 8.300 nan 0.000 0.551 340 D N 1.310 121.782 120.400 0.120 0.000 2.686 340 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 340 D C -0.393 175.981 176.300 0.124 0.000 1.160 340 D CA 0.267 54.321 54.000 0.089 0.000 0.645 340 D CB -1.051 39.779 40.800 0.049 0.000 1.039 340 D HN 0.070 nan 8.370 nan 0.000 0.423 341 I N 0.961 121.625 120.570 0.156 0.000 2.556 341 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 341 I C 0.633 176.810 176.117 0.100 0.000 1.114 341 I CA 0.584 61.967 61.300 0.138 0.000 1.418 341 I CB 1.266 39.350 38.000 0.140 0.000 1.394 341 I HN 0.173 nan 8.210 nan 0.000 0.552 342 Q N 5.275 125.136 119.800 0.101 0.000 2.371 342 Q HA 0.258 4.598 4.340 -0.000 0.000 0.244 342 Q C -1.433 174.636 176.000 0.116 0.000 0.882 342 Q CA -0.449 55.408 55.803 0.090 0.000 0.866 342 Q CB 0.872 29.652 28.738 0.070 0.000 1.399 342 Q HN 0.581 nan 8.270 nan 0.000 0.432 343 D N 3.920 124.379 120.400 0.100 0.000 2.802 343 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 343 D C 0.625 176.987 176.300 0.103 0.000 1.203 343 D CA 1.977 56.048 54.000 0.120 0.000 0.712 343 D CB -1.070 39.807 40.800 0.127 0.000 0.973 343 D HN 1.206 nan 8.370 nan 0.000 0.407 344 G N -0.804 107.912 108.800 -0.140 0.000 2.143 344 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 344 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 344 G C 0.028 174.558 174.900 -0.618 0.000 0.981 344 G CA 0.295 45.012 45.100 -0.638 0.000 0.665 344 G HN 0.471 nan 8.290 nan 0.000 0.528 345 F N -0.241 119.600 119.950 -0.182 0.000 2.613 345 F HA 0.797 5.324 4.527 -0.000 0.000 0.310 345 F C 0.292 176.070 175.800 -0.037 0.000 1.085 345 F CA -0.103 57.836 58.000 -0.103 0.000 0.945 345 F CB 2.218 41.175 39.000 -0.071 0.000 1.298 345 F HN 0.458 nan 8.300 nan 0.000 0.455 346 A N 0.553 123.473 122.820 0.168 0.000 2.583 346 A HA 0.933 5.253 4.320 -0.000 0.000 0.289 346 A C -1.038 176.603 177.584 0.095 0.000 1.151 346 A CA -0.482 51.639 52.037 0.140 0.000 0.695 346 A CB 1.850 20.948 19.000 0.164 0.000 1.290 346 A HN 0.863 nan 8.150 nan 0.000 0.419 347 T N -2.173 112.421 114.554 0.067 0.000 2.889 347 T HA 0.746 5.096 4.350 -0.000 0.000 0.315 347 T C -0.171 174.509 174.700 -0.033 0.000 1.291 347 T CA 0.042 62.146 62.100 0.006 0.000 1.028 347 T CB 1.137 70.009 68.868 0.007 0.000 1.235 347 T HN 2.156 nan 8.240 nan 0.000 0.491 348 A N 3.482 126.230 122.820 -0.121 0.000 2.462 348 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 348 A C -1.839 175.649 177.584 -0.160 0.000 1.076 348 A CA -1.166 50.714 52.037 -0.261 0.000 0.773 348 A CB -0.644 18.104 19.000 -0.421 0.000 1.010 348 A HN 0.795 nan 8.150 nan 0.000 0.493 349 P HA 0.079 nan 4.420 nan 0.000 0.271 349 P C 0.524 177.830 177.300 0.009 0.000 1.244 349 P CA 0.414 63.463 63.100 -0.085 0.000 0.793 349 P CB 0.431 32.059 31.700 -0.121 0.000 0.984 350 T N -4.966 109.587 114.554 -0.000 0.000 3.085 350 T HA 0.124 4.474 4.350 -0.000 0.000 0.264 350 T C 0.749 175.460 174.700 0.018 0.000 1.019 350 T CA -0.155 61.955 62.100 0.017 0.000 0.910 350 T CB -0.852 68.015 68.868 -0.002 0.000 1.059 350 T HN 0.527 nan 8.240 nan 0.000 0.542 351 T N 0.338 114.902 114.554 0.017 0.000 2.881 351 T HA 0.564 4.914 4.350 -0.000 0.000 0.278 351 T C -2.947 171.765 174.700 0.020 0.000 0.982 351 T CA -2.031 60.075 62.100 0.010 0.000 0.989 351 T CB 0.583 69.449 68.868 -0.004 0.000 1.058 351 T HN -0.110 nan 8.240 nan 0.000 0.529 352 P HA 0.366 nan 4.420 nan 0.000 0.267 352 P C 1.040 178.344 177.300 0.006 0.000 1.200 352 P CA 1.286 64.388 63.100 0.002 0.000 0.772 352 P CB -0.093 31.612 31.700 0.008 0.000 0.855 353 G N 1.251 110.040 108.800 -0.019 0.000 2.547 353 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.271 353 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.271 353 G C 0.728 175.568 174.900 -0.099 0.000 1.209 353 G CA 0.094 45.186 45.100 -0.013 0.000 0.959 353 G HN 0.477 nan 8.290 nan 0.000 0.563 354 L N 1.817 123.033 121.223 -0.012 0.000 2.395 354 L HA 0.324 4.664 4.340 -0.000 0.000 0.218 354 L C 2.369 179.378 176.870 0.231 0.000 1.130 354 L CA 1.255 56.111 54.840 0.027 0.000 0.826 354 L CB -0.499 41.653 42.059 0.154 0.000 0.941 354 L HN 2.148 nan 8.230 nan 0.000 0.451 355 G N 1.360 110.232 108.800 0.121 0.000 2.149 355 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 355 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 355 G C 0.083 174.979 174.900 -0.007 0.000 1.018 355 G CA 0.396 45.534 45.100 0.062 0.000 0.728 355 G HN 0.449 nan 8.290 nan 0.000 0.508 356 I N -3.693 116.900 120.570 0.039 0.000 2.828 356 I HA 0.954 5.124 4.170 -0.000 0.000 0.302 356 I C -0.585 175.509 176.117 -0.038 0.000 1.101 356 I CA -2.023 59.279 61.300 0.004 0.000 1.031 356 I CB 2.275 40.324 38.000 0.081 0.000 1.231 356 I HN 0.001 nan 8.210 nan 0.000 0.427 357 M N 5.653 125.195 119.600 -0.096 0.000 2.067 357 M HA 0.616 5.096 4.480 -0.000 0.000 0.286 357 M C -2.803 173.343 176.300 -0.255 0.000 0.922 357 M CA -2.445 52.765 55.300 -0.149 0.000 0.937 357 M CB 1.354 33.903 32.600 -0.086 0.000 1.550 357 M HN 0.311 nan 8.290 nan 0.000 0.433 358 P HA 0.173 nan 4.420 nan 0.000 0.269 358 P C -1.043 176.014 177.300 -0.404 0.000 1.215 358 P CA 0.039 62.768 63.100 -0.618 0.000 0.780 358 P CB 0.431 31.295 31.700 -1.393 0.000 0.898 359 R N 2.571 122.886 120.500 -0.309 0.000 2.287 359 R HA 0.230 4.570 4.340 -0.000 0.000 0.327 359 R C 1.183 177.355 176.300 -0.213 0.000 1.109 359 R CA -0.364 55.618 56.100 -0.197 0.000 1.013 359 R CB -0.177 30.047 30.300 -0.127 0.000 1.126 359 R HN 0.511 nan 8.270 nan 0.000 0.503 360 L N 1.879 122.984 121.223 -0.196 0.000 2.129 360 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 360 L C 2.029 178.841 176.870 -0.097 0.000 1.087 360 L CA 1.431 56.173 54.840 -0.164 0.000 0.757 360 L CB -0.433 41.585 42.059 -0.068 0.000 0.896 360 L HN 0.656 nan 8.230 nan 0.000 0.434 361 D N -0.164 120.198 120.400 -0.064 0.000 2.178 361 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 361 D C 2.031 178.315 176.300 -0.027 0.000 0.980 361 D CA 1.181 55.163 54.000 -0.029 0.000 0.842 361 D CB -0.442 40.345 40.800 -0.022 0.000 0.948 361 D HN 0.269 nan 8.370 nan 0.000 0.472 362 V N 0.959 120.841 119.914 -0.053 0.000 2.591 362 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 362 V C 2.707 178.785 176.094 -0.025 0.000 1.053 362 V CA 0.748 63.026 62.300 -0.036 0.000 1.068 362 V CB -0.408 31.385 31.823 -0.050 0.000 0.689 362 V HN 0.172 nan 8.190 nan 0.000 0.462 363 L N -0.027 121.150 121.223 -0.077 0.000 2.217 363 L HA 0.249 4.589 4.340 -0.000 0.000 0.211 363 L C 1.487 178.421 176.870 0.106 0.000 1.107 363 L CA 0.881 55.685 54.840 -0.059 0.000 0.783 363 L CB -1.003 40.831 42.059 -0.376 0.000 0.919 363 L HN 0.546 nan 8.230 nan 0.000 0.442 364 G N 1.119 109.972 108.800 0.088 0.000 2.698 364 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 364 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 364 G C -0.191 174.883 174.900 0.290 0.000 1.352 364 G CA 0.005 45.197 45.100 0.154 0.000 0.879 364 G HN 0.514 nan 8.290 nan 0.000 0.567 365 E N 0.188 120.528 120.200 0.234 0.000 2.331 365 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 365 E C 0.631 177.339 176.600 0.179 0.000 1.036 365 E CA -0.335 56.208 56.400 0.237 0.000 0.864 365 E CB 1.200 30.967 29.700 0.111 0.000 1.035 365 E HN 1.698 nan 8.360 nan 0.000 0.408 366 A N 2.459 125.261 122.820 -0.029 0.000 2.565 366 A HA 0.050 4.370 4.320 -0.000 0.000 0.237 366 A C 1.091 178.533 177.584 -0.237 0.000 1.053 366 A CA 0.150 51.874 52.037 -0.521 0.000 0.755 366 A CB 0.105 18.687 19.000 -0.696 0.000 0.980 366 A HN 0.873 nan 8.150 nan 0.000 0.506 367 V N -0.545 119.242 119.914 -0.212 0.000 3.506 367 V HA 0.540 4.660 4.120 -0.000 0.000 0.263 367 V C 0.764 176.770 176.094 -0.147 0.000 1.203 367 V CA 0.945 63.179 62.300 -0.109 0.000 1.133 367 V CB -1.426 30.374 31.823 -0.039 0.000 0.802 367 V HN 1.781 nan 8.190 nan 0.000 0.459 368 A N -0.808 121.871 122.820 -0.236 0.000 2.589 368 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 368 A C -0.657 176.640 177.584 -0.478 0.000 1.062 368 A CA -0.187 51.656 52.037 -0.324 0.000 0.686 368 A CB 1.727 20.610 19.000 -0.195 0.000 1.282 368 A HN 0.252 nan 8.150 nan 0.000 0.404 369 S N -0.016 115.260 115.700 -0.706 0.000 2.540 369 S HA 0.805 5.275 4.470 -0.000 0.000 0.275 369 S C -1.509 172.580 174.600 -0.851 0.000 1.123 369 S CA -0.281 57.560 58.200 -0.599 0.000 0.907 369 S CB 0.948 63.952 63.200 -0.328 0.000 1.081 369 S HN 0.566 nan 8.310 nan 0.000 0.476 370 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 370 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 370 Y CA 0.000 58.064 58.100 -0.059 0.000 1.940 370 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 370 Y HN 0.000 nan 8.280 nan 0.000 0.758