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 3b2q_1_B DATA FIRST_RESID 12 DATA SEQUENCE AGPLIFVEKT EPVGYNEIVN IKMGDGTVRR GQVLDSSADI VVVQVFEXXX DATA SEQUENCE XXXXXXGVIF TGETLKLPAS VDLLGRILSG SGEPRDGGPR IVPDQLLDIN DATA SEQUENCE GAAMNPYARL PPKDFIQTGI STIDGTNTLV RGQKLPIFSA SGLPHNEIAL DATA SEQUENCE QIARQASVPG SESAFAVVFA AMGITNEEAQ YFMSDFEKTG ALERAVVFLN DATA SEQUENCE LADDPAVERI VTPRMALTAA EYLAYEHGMH VLVILTDITN YAEALRQMGX DATA SEQUENCE XXXXXXXXRG YPGYMYTDLA TLYERAGIVK GAKGSVTQIP ILSMPGDDIT DATA SEQUENCE HPIPDLSGYI TEGQIVVARE LHRKGIYPPI NVLPSLSRLM NSGIGAGKTR DATA SEQUENCE EDHKAVSDQM YAGYAEGRDL RGLVAIVGKE ALSERDTKFL EFADLFEDKF DATA SEQUENCE VRQGWNENRT IEDTLEIGWQ ILTHLPENQL GRIDNKYIQK YHPAHRKAK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.548 177.584 -0.059 0.000 1.274 12 A CA 0.000 52.049 52.037 0.020 0.000 0.836 12 A CB 0.000 19.007 19.000 0.011 0.000 0.831 13 G N 0.353 108.974 108.800 -0.299 0.000 2.791 13 G HA2 -0.043 3.917 3.960 0.001 0.000 0.256 13 G HA3 -0.043 3.917 3.960 0.001 0.000 0.256 13 G C -2.107 172.726 174.900 -0.112 0.000 1.380 13 G CA 0.078 44.980 45.100 -0.331 0.000 0.904 13 G HN 0.839 nan 8.290 nan 0.000 0.563 14 P HA 0.567 nan 4.420 nan 0.000 0.278 14 P C -0.581 176.599 177.300 -0.201 0.000 1.266 14 P CA -0.606 62.422 63.100 -0.119 0.000 0.807 14 P CB 0.855 32.523 31.700 -0.053 0.000 1.094 15 L N 1.275 122.372 121.223 -0.210 0.000 2.292 15 L HA 0.370 4.711 4.340 0.001 0.000 0.284 15 L C 0.389 177.026 176.870 -0.389 0.000 1.065 15 L CA -0.036 54.602 54.840 -0.336 0.000 0.806 15 L CB 0.165 42.020 42.059 -0.339 0.000 1.175 15 L HN 0.234 nan 8.230 nan 0.000 0.431 16 I N 3.309 123.588 120.570 -0.487 0.000 2.498 16 I HA 0.342 4.513 4.170 0.001 0.000 0.290 16 I C -0.611 175.195 176.117 -0.519 0.000 1.032 16 I CA -0.478 60.594 61.300 -0.379 0.000 1.073 16 I CB 1.731 39.607 38.000 -0.206 0.000 1.251 16 I HN 0.276 nan 8.210 nan 0.000 0.426 17 F N 5.071 125.009 119.950 -0.020 0.000 2.408 17 F HA 0.554 5.081 4.527 0.001 0.000 0.344 17 F C 0.427 176.220 175.800 -0.011 0.000 1.112 17 F CA -0.643 57.352 58.000 -0.008 0.000 1.096 17 F CB 1.457 40.458 39.000 0.001 0.000 1.129 17 F HN 0.007 nan 8.300 nan 0.000 0.486 18 V N 2.390 122.390 119.914 0.143 0.000 2.735 18 V HA 0.302 4.422 4.120 0.001 0.000 0.310 18 V C -0.352 175.820 176.094 0.130 0.000 1.061 18 V CA -1.334 61.025 62.300 0.098 0.000 0.913 18 V CB 2.020 33.879 31.823 0.059 0.000 1.005 18 V HN 0.655 nan 8.190 nan 0.000 0.428 19 E N 2.094 122.361 120.200 0.111 0.000 2.373 19 E HA 0.167 4.517 4.350 0.001 0.000 0.267 19 E C -0.315 176.366 176.600 0.135 0.000 1.032 19 E CA -0.389 56.073 56.400 0.102 0.000 0.889 19 E CB 1.048 30.794 29.700 0.078 0.000 0.984 19 E HN 0.457 nan 8.360 nan 0.000 0.425 20 K N 2.573 123.023 120.400 0.083 0.000 2.220 20 K HA 0.029 4.349 4.320 0.001 0.000 0.283 20 K C 0.484 177.095 176.600 0.020 0.000 1.098 20 K CA 0.043 56.354 56.287 0.040 0.000 0.928 20 K CB 0.117 32.612 32.500 -0.009 0.000 1.214 20 K HN 0.607 nan 8.250 nan 0.000 0.442 21 T N 0.195 114.781 114.554 0.053 0.000 3.044 21 T HA 0.019 4.370 4.350 0.001 0.000 0.250 21 T C 0.154 174.819 174.700 -0.058 0.000 1.081 21 T CA -0.048 62.076 62.100 0.039 0.000 1.040 21 T CB -0.143 68.807 68.868 0.137 0.000 0.962 21 T HN 0.706 nan 8.240 nan 0.000 0.506 22 E N 0.273 120.341 120.200 -0.221 0.000 2.412 22 E HA 0.553 4.904 4.350 0.001 0.000 0.279 22 E C -3.413 172.962 176.600 -0.375 0.000 0.984 22 E CA -2.626 53.604 56.400 -0.284 0.000 0.788 22 E CB 0.526 30.035 29.700 -0.318 0.000 1.277 22 E HN -0.100 nan 8.360 nan 0.000 0.455 23 P HA 0.090 nan 4.420 nan 0.000 0.268 23 P C -0.653 176.466 177.300 -0.302 0.000 1.205 23 P CA -0.246 62.715 63.100 -0.231 0.000 0.771 23 P CB 0.714 32.324 31.700 -0.149 0.000 0.858 24 V N 0.040 119.798 119.914 -0.259 0.000 3.141 24 V HA 1.011 5.132 4.120 0.001 0.000 0.312 24 V C -0.173 175.815 176.094 -0.176 0.000 1.157 24 V CA -0.775 61.387 62.300 -0.229 0.000 1.041 24 V CB 1.897 33.588 31.823 -0.219 0.000 1.071 24 V HN 0.647 nan 8.190 nan 0.000 0.441 25 G N -0.978 107.746 108.800 -0.128 0.000 2.658 25 G HA2 0.632 4.593 3.960 0.001 0.000 0.292 25 G HA3 0.632 4.593 3.960 0.001 0.000 0.292 25 G C -1.687 173.158 174.900 -0.091 0.000 1.320 25 G CA -0.980 44.047 45.100 -0.122 0.000 0.933 25 G HN 0.740 nan 8.290 nan 0.000 0.476 26 Y N 0.278 120.581 120.300 0.005 0.000 2.597 26 Y HA 0.043 4.594 4.550 0.001 0.000 0.336 26 Y C 1.658 177.570 175.900 0.020 0.000 1.216 26 Y CA 1.806 59.913 58.100 0.012 0.000 1.463 26 Y CB 0.422 38.888 38.460 0.009 0.000 1.303 26 Y HN 0.854 nan 8.280 nan 0.000 0.576 27 N N -0.649 118.169 118.700 0.196 0.000 2.815 27 N HA -0.290 4.450 4.740 0.001 0.000 0.247 27 N C -0.221 175.357 175.510 0.113 0.000 1.030 27 N CA 0.708 53.839 53.050 0.135 0.000 0.881 27 N CB -0.675 37.881 38.487 0.115 0.000 1.134 27 N HN 0.723 nan 8.380 nan 0.000 0.582 28 E N 1.464 121.721 120.200 0.094 0.000 2.376 28 E HA 0.079 4.430 4.350 0.001 0.000 0.266 28 E C 0.063 176.721 176.600 0.097 0.000 1.009 28 E CA -0.319 56.131 56.400 0.083 0.000 0.902 28 E CB 0.529 30.265 29.700 0.059 0.000 0.972 28 E HN 0.064 nan 8.360 nan 0.000 0.439 29 I N 5.737 126.370 120.570 0.105 0.000 2.496 29 I HA 0.088 4.259 4.170 0.001 0.000 0.285 29 I C 0.402 176.552 176.117 0.055 0.000 1.080 29 I CA -0.041 61.321 61.300 0.103 0.000 1.404 29 I CB 0.345 38.430 38.000 0.142 0.000 1.403 29 I HN 0.370 nan 8.210 nan 0.000 0.539 30 V N 3.798 123.692 119.914 -0.035 0.000 3.114 30 V HA 0.595 4.715 4.120 0.001 0.000 0.308 30 V C -0.623 175.346 176.094 -0.208 0.000 1.168 30 V CA -1.032 61.221 62.300 -0.079 0.000 1.015 30 V CB 2.237 34.042 31.823 -0.030 0.000 1.050 30 V HN 0.729 nan 8.190 nan 0.000 0.433 31 N N 1.630 120.180 118.700 -0.250 0.000 2.400 31 N HA 0.718 5.459 4.740 0.001 0.000 0.288 31 N C -1.152 174.165 175.510 -0.322 0.000 1.024 31 N CA -0.668 52.234 53.050 -0.246 0.000 0.894 31 N CB 2.013 40.393 38.487 -0.178 0.000 1.173 31 N HN 0.679 nan 8.380 nan 0.000 0.487 32 I N 1.940 122.355 120.570 -0.259 0.000 2.362 32 I HA 0.228 4.399 4.170 0.001 0.000 0.289 32 I C -0.127 175.888 176.117 -0.170 0.000 0.994 32 I CA -0.739 60.418 61.300 -0.239 0.000 1.158 32 I CB 1.399 39.278 38.000 -0.202 0.000 1.315 32 I HN 0.244 nan 8.210 nan 0.000 0.451 33 K N 6.923 127.230 120.400 -0.156 0.000 2.338 33 K HA 0.319 4.640 4.320 0.001 0.000 0.290 33 K C -0.247 176.307 176.600 -0.076 0.000 1.069 33 K CA -0.381 55.843 56.287 -0.104 0.000 0.941 33 K CB 0.494 32.941 32.500 -0.090 0.000 1.023 33 K HN 0.423 nan 8.250 nan 0.000 0.477 34 M N 0.989 120.551 119.600 -0.064 0.000 2.202 34 M HA 0.063 4.544 4.480 0.001 0.000 0.316 34 M C 1.688 177.969 176.300 -0.031 0.000 1.138 34 M CA -0.021 55.252 55.300 -0.046 0.000 1.151 34 M CB 0.487 33.061 32.600 -0.043 0.000 1.422 34 M HN 0.811 nan 8.290 nan 0.000 0.471 35 G N 0.652 109.440 108.800 -0.020 0.000 2.708 35 G HA2 -0.131 3.829 3.960 0.001 0.000 0.210 35 G HA3 -0.131 3.829 3.960 0.001 0.000 0.210 35 G C 0.579 175.474 174.900 -0.009 0.000 1.141 35 G CA 0.503 45.596 45.100 -0.011 0.000 0.788 35 G HN 0.839 nan 8.290 nan 0.000 0.531 36 D N -1.688 118.704 120.400 -0.014 0.000 2.431 36 D HA 0.206 4.846 4.640 0.001 0.000 0.213 36 D C 1.537 177.828 176.300 -0.014 0.000 1.130 36 D CA 0.531 54.524 54.000 -0.011 0.000 0.834 36 D CB -0.102 40.692 40.800 -0.011 0.000 0.985 36 D HN 0.370 nan 8.370 nan 0.000 0.504 37 G N 0.805 109.594 108.800 -0.019 0.000 2.213 37 G HA2 -0.276 3.685 3.960 0.001 0.000 0.236 37 G HA3 -0.276 3.685 3.960 0.001 0.000 0.236 37 G C 0.581 175.465 174.900 -0.028 0.000 0.991 37 G CA 0.421 45.508 45.100 -0.021 0.000 0.629 37 G HN 0.738 nan 8.290 nan 0.000 0.517 38 T N -1.299 113.237 114.554 -0.030 0.000 2.847 38 T HA 0.736 5.087 4.350 0.001 0.000 0.279 38 T C 0.176 174.846 174.700 -0.050 0.000 0.984 38 T CA 0.040 62.120 62.100 -0.035 0.000 0.988 38 T CB 2.120 70.971 68.868 -0.030 0.000 1.040 38 T HN 1.729 nan 8.240 nan 0.000 0.528 39 V N -1.137 118.743 119.914 -0.057 0.000 2.623 39 V HA 0.692 4.813 4.120 0.001 0.000 0.304 39 V C -0.530 175.511 176.094 -0.089 0.000 1.054 39 V CA -1.246 61.005 62.300 -0.082 0.000 0.882 39 V CB 1.529 33.297 31.823 -0.091 0.000 1.002 39 V HN 0.975 nan 8.190 nan 0.000 0.424 40 R N 3.077 123.509 120.500 -0.114 0.000 2.540 40 R HA 0.696 5.037 4.340 0.001 0.000 0.287 40 R C -0.228 175.950 176.300 -0.204 0.000 0.980 40 R CA -0.815 55.206 56.100 -0.131 0.000 0.966 40 R CB 2.260 32.485 30.300 -0.124 0.000 1.106 40 R HN 1.008 nan 8.270 nan 0.000 0.480 41 R N 0.078 120.421 120.500 -0.262 0.000 2.664 41 R HA 0.737 5.077 4.340 0.001 0.000 0.286 41 R C -0.431 175.341 176.300 -0.880 0.000 0.967 41 R CA -0.715 55.131 56.100 -0.424 0.000 0.933 41 R CB 1.853 31.976 30.300 -0.295 0.000 1.146 41 R HN 0.671 nan 8.270 nan 0.000 0.468 42 G N 0.645 108.912 108.800 -0.889 0.000 2.947 42 G HA2 0.326 4.287 3.960 0.001 0.000 0.293 42 G HA3 0.326 4.287 3.960 0.001 0.000 0.293 42 G C -1.642 172.916 174.900 -0.571 0.000 1.243 42 G CA -0.665 43.789 45.100 -1.076 0.000 0.802 42 G HN 0.534 nan 8.290 nan 0.000 0.560 43 Q N -0.485 119.210 119.800 -0.175 0.000 2.347 43 Q HA 0.527 4.867 4.340 0.001 0.000 0.271 43 Q C -0.956 175.050 176.000 0.009 0.000 1.064 43 Q CA -0.674 55.157 55.803 0.047 0.000 0.800 43 Q CB 2.902 31.780 28.738 0.233 0.000 1.304 43 Q HN 0.362 nan 8.270 nan 0.000 0.438 44 V N 4.962 124.896 119.914 0.033 0.000 2.485 44 V HA -0.075 4.046 4.120 0.001 0.000 0.287 44 V C 0.849 176.975 176.094 0.054 0.000 1.022 44 V CA 0.476 62.787 62.300 0.019 0.000 1.067 44 V CB 0.637 32.464 31.823 0.008 0.000 0.967 44 V HN 0.769 nan 8.190 nan 0.000 0.479 45 L N 3.718 124.958 121.223 0.027 0.000 2.200 45 L HA 0.435 4.776 4.340 0.001 0.000 0.200 45 L C 0.656 177.622 176.870 0.161 0.000 1.072 45 L CA 1.600 56.483 54.840 0.071 0.000 0.787 45 L CB 0.165 42.216 42.059 -0.014 0.000 0.957 45 L HN 0.810 nan 8.230 nan 0.000 0.459 46 D N -2.276 118.174 120.400 0.084 0.000 2.838 46 D HA 0.496 5.136 4.640 0.001 0.000 0.334 46 D C -1.653 174.647 176.300 -0.001 0.000 1.315 46 D CA 0.235 54.295 54.000 0.100 0.000 0.917 46 D CB 1.716 42.601 40.800 0.142 0.000 1.435 46 D HN 0.054 nan 8.370 nan 0.000 0.517 47 S N -0.801 114.897 115.700 -0.003 0.000 2.622 47 S HA 0.549 5.019 4.470 0.001 0.000 0.275 47 S C -0.983 173.622 174.600 0.007 0.000 1.112 47 S CA 0.108 58.303 58.200 -0.008 0.000 0.837 47 S CB 0.403 63.555 63.200 -0.080 0.000 1.082 47 S HN 0.645 nan 8.310 nan 0.000 0.456 48 S N 2.303 118.018 115.700 0.025 0.000 2.618 48 S HA 0.837 5.308 4.470 0.001 0.000 0.284 48 S C 1.522 176.123 174.600 0.002 0.000 1.102 48 S CA -0.082 58.132 58.200 0.023 0.000 0.984 48 S CB 0.435 63.658 63.200 0.037 0.000 1.280 48 S HN 1.691 nan 8.310 nan 0.000 0.525 49 A N -0.047 122.776 122.820 0.004 0.000 2.016 49 A HA 0.155 4.476 4.320 0.001 0.000 0.217 49 A C 1.085 178.666 177.584 -0.004 0.000 1.162 49 A CA 1.502 53.536 52.037 -0.006 0.000 0.662 49 A CB -0.876 18.123 19.000 -0.002 0.000 0.812 49 A HN 0.789 nan 8.150 nan 0.000 0.450 50 D N -1.723 118.683 120.400 0.010 0.000 2.500 50 D HA 0.312 4.953 4.640 0.001 0.000 0.218 50 D C -0.224 176.098 176.300 0.037 0.000 1.140 50 D CA 0.078 54.088 54.000 0.017 0.000 0.830 50 D CB 0.784 41.594 40.800 0.017 0.000 1.055 50 D HN 0.357 nan 8.370 nan 0.000 0.512 51 I N 1.126 121.726 120.570 0.049 0.000 2.498 51 I HA 0.343 4.513 4.170 0.001 0.000 0.290 51 I C -0.794 175.384 176.117 0.102 0.000 1.032 51 I CA -1.092 60.264 61.300 0.093 0.000 1.073 51 I CB 2.575 40.643 38.000 0.113 0.000 1.251 51 I HN -0.355 nan 8.210 nan 0.000 0.426 52 V N 6.520 126.503 119.914 0.116 0.000 2.435 52 V HA 0.378 4.498 4.120 0.001 0.000 0.290 52 V C -0.022 176.112 176.094 0.068 0.000 1.030 52 V CA -0.755 61.592 62.300 0.078 0.000 0.881 52 V CB 1.950 33.826 31.823 0.089 0.000 0.983 52 V HN 0.400 nan 8.190 nan 0.000 0.445 53 V N 5.658 125.576 119.914 0.008 0.000 2.350 53 V HA 0.430 4.550 4.120 0.001 0.000 0.276 53 V C -0.061 175.935 176.094 -0.162 0.000 1.028 53 V CA -0.425 61.788 62.300 -0.144 0.000 0.860 53 V CB 1.479 33.254 31.823 -0.081 0.000 0.990 53 V HN 0.618 nan 8.190 nan 0.000 0.453 54 V N 4.880 124.649 119.914 -0.243 0.000 2.513 54 V HA 0.419 4.540 4.120 0.001 0.000 0.299 54 V C -0.127 175.825 176.094 -0.236 0.000 1.035 54 V CA -0.648 61.538 62.300 -0.191 0.000 0.889 54 V CB 1.866 33.584 31.823 -0.176 0.000 0.988 54 V HN 0.868 nan 8.190 nan 0.000 0.440 55 Q N 2.396 122.090 119.800 -0.177 0.000 2.340 55 Q HA 0.521 4.862 4.340 0.001 0.000 0.259 55 Q C -0.493 175.421 176.000 -0.144 0.000 0.964 55 Q CA -0.468 55.234 55.803 -0.169 0.000 0.900 55 Q CB 1.965 30.628 28.738 -0.125 0.000 1.228 55 Q HN 0.810 nan 8.270 nan 0.000 0.449 56 V N 0.822 120.641 119.914 -0.158 0.000 2.785 56 V HA 0.456 4.577 4.120 0.001 0.000 0.300 56 V C 0.152 176.277 176.094 0.052 0.000 1.062 56 V CA -0.376 61.808 62.300 -0.193 0.000 1.029 56 V CB 0.486 32.208 31.823 -0.168 0.000 1.024 56 V HN 0.664 nan 8.190 nan 0.000 0.477 57 F N 0.059 119.974 119.950 -0.057 0.000 2.173 57 F HA 0.410 4.938 4.527 0.000 0.000 0.219 57 F C 1.241 177.020 175.800 -0.035 0.000 0.794 57 F CA -0.485 57.490 58.000 -0.042 0.000 1.131 57 F CB -0.090 38.890 39.000 -0.034 0.000 2.087 57 F HN 0.718 nan 8.300 nan 0.000 0.628 69 V N 1.318 121.246 119.914 0.023 0.000 2.909 69 V HA 0.541 4.662 4.120 0.001 0.000 0.362 69 V C -0.203 175.918 176.094 0.044 0.000 1.356 69 V CA -0.131 62.188 62.300 0.031 0.000 1.195 69 V CB -0.853 30.985 31.823 0.025 0.000 1.256 69 V HN 0.727 nan 8.190 nan 0.000 0.567 70 I N -2.643 117.958 120.570 0.052 0.000 2.730 70 I HA 0.542 4.713 4.170 0.001 0.000 0.298 70 I C -0.295 175.894 176.117 0.119 0.000 1.089 70 I CA -1.217 60.130 61.300 0.078 0.000 1.041 70 I CB 1.972 40.004 38.000 0.053 0.000 1.235 70 I HN 0.160 nan 8.210 nan 0.000 0.423 71 F N 3.667 123.605 119.950 -0.020 0.000 2.604 71 F HA 0.085 4.613 4.527 0.002 0.000 0.393 71 F C -0.095 175.685 175.800 -0.034 0.000 1.043 71 F CA 0.641 58.625 58.000 -0.027 0.000 1.227 71 F CB 0.587 39.568 39.000 -0.032 0.000 1.016 71 F HN 0.576 nan 8.300 nan 0.000 0.556 72 T N 6.131 120.467 114.554 -0.363 0.000 2.893 72 T HA 0.389 4.740 4.350 0.001 0.000 0.324 72 T C 0.335 174.576 174.700 -0.766 0.000 1.082 72 T CA -0.367 61.434 62.100 -0.497 0.000 0.983 72 T CB 0.860 69.614 68.868 -0.190 0.000 1.005 72 T HN 0.838 nan 8.240 nan 0.000 0.475 73 G N 2.005 110.126 108.800 -1.132 0.000 2.451 73 G HA2 0.547 4.508 3.960 0.001 0.000 0.303 73 G HA3 0.547 4.508 3.960 0.001 0.000 0.303 73 G C -0.436 174.298 174.900 -0.275 0.000 1.166 73 G CA -0.577 44.071 45.100 -0.753 0.000 0.884 73 G HN 0.472 nan 8.290 nan 0.000 0.514 74 E N 0.731 120.874 120.200 -0.096 0.000 2.216 74 E HA 0.249 4.600 4.350 0.001 0.000 0.279 74 E C 0.577 177.166 176.600 -0.017 0.000 0.997 74 E CA -0.249 56.124 56.400 -0.044 0.000 0.817 74 E CB 1.429 31.130 29.700 0.001 0.000 1.096 74 E HN 0.607 nan 8.360 nan 0.000 0.393 75 T N -0.214 114.329 114.554 -0.018 0.000 2.903 75 T HA 0.132 4.482 4.350 0.001 0.000 0.314 75 T C 0.585 175.308 174.700 0.038 0.000 1.078 75 T CA -0.809 61.298 62.100 0.012 0.000 1.114 75 T CB 0.526 69.399 68.868 0.009 0.000 0.987 75 T HN 0.243 nan 8.240 nan 0.000 0.548 76 L N 2.181 123.449 121.223 0.074 0.000 2.490 76 L HA 0.294 4.634 4.340 0.001 0.000 0.274 76 L C 0.118 177.007 176.870 0.031 0.000 1.201 76 L CA 0.570 55.449 54.840 0.064 0.000 0.869 76 L CB -0.050 42.064 42.059 0.091 0.000 1.123 76 L HN 0.600 nan 8.230 nan 0.000 0.484 77 K N 4.948 125.357 120.400 0.014 0.000 2.208 77 K HA 0.497 4.817 4.320 0.001 0.000 0.247 77 K C -1.203 175.389 176.600 -0.014 0.000 0.953 77 K CA -0.933 55.353 56.287 -0.002 0.000 0.837 77 K CB 2.093 34.591 32.500 -0.003 0.000 1.131 77 K HN 0.527 nan 8.250 nan 0.000 0.431 78 L N 3.675 124.881 121.223 -0.028 0.000 2.282 78 L HA 0.384 4.725 4.340 0.001 0.000 0.288 78 L C -2.360 174.476 176.870 -0.057 0.000 1.033 78 L CA -1.627 53.194 54.840 -0.031 0.000 0.807 78 L CB 1.365 43.399 42.059 -0.041 0.000 1.209 78 L HN 0.330 nan 8.230 nan 0.000 0.423 79 P HA 0.182 nan 4.420 nan 0.000 0.268 79 P C -0.884 176.330 177.300 -0.144 0.000 1.541 79 P CA -0.182 62.874 63.100 -0.073 0.000 1.093 79 P CB 0.618 32.295 31.700 -0.038 0.000 1.551 80 A N 3.058 125.714 122.820 -0.273 0.000 2.363 80 A HA 0.560 4.881 4.320 0.001 0.000 0.270 80 A C 0.369 177.646 177.584 -0.512 0.000 1.121 80 A CA -0.069 51.603 52.037 -0.608 0.000 0.800 80 A CB 0.157 18.473 19.000 -1.141 0.000 1.052 80 A HN 0.523 nan 8.150 nan 0.000 0.493 81 S N 0.834 116.309 115.700 -0.374 0.000 2.608 81 S HA 0.259 4.730 4.470 0.001 0.000 0.285 81 S C 0.492 175.152 174.600 0.101 0.000 1.108 81 S CA -0.012 58.185 58.200 -0.005 0.000 0.858 81 S CB 0.568 63.755 63.200 -0.021 0.000 1.077 81 S HN 1.838 nan 8.310 nan 0.000 0.450 82 V N 0.554 120.519 119.914 0.084 0.000 2.867 82 V HA 0.035 4.155 4.120 0.001 0.000 0.260 82 V C 1.449 177.520 176.094 -0.038 0.000 1.099 82 V CA 1.959 64.214 62.300 -0.075 0.000 1.122 82 V CB -0.757 30.957 31.823 -0.181 0.000 0.708 82 V HN 0.811 nan 8.190 nan 0.000 0.490 83 D N 0.615 121.006 120.400 -0.015 0.000 2.378 83 D HA -0.018 4.623 4.640 0.001 0.000 0.222 83 D C 1.947 178.219 176.300 -0.046 0.000 0.980 83 D CA 0.931 54.914 54.000 -0.028 0.000 0.907 83 D CB 0.012 40.800 40.800 -0.020 0.000 0.899 83 D HN 0.479 nan 8.370 nan 0.000 0.527 84 L N 0.084 121.280 121.223 -0.045 0.000 2.141 84 L HA -0.041 4.300 4.340 0.001 0.000 0.209 84 L C 1.053 177.869 176.870 -0.091 0.000 1.094 84 L CA 0.322 55.120 54.840 -0.070 0.000 0.763 84 L CB -0.188 41.850 42.059 -0.036 0.000 0.908 84 L HN -0.040 nan 8.230 nan 0.000 0.437 85 L N 0.407 121.591 121.223 -0.065 0.000 2.499 85 L HA 0.096 4.437 4.340 0.001 0.000 0.273 85 L C 1.280 178.108 176.870 -0.069 0.000 1.195 85 L CA 0.695 55.495 54.840 -0.066 0.000 0.882 85 L CB 0.175 42.203 42.059 -0.051 0.000 1.133 85 L HN 0.369 nan 8.230 nan 0.000 0.483 86 G N 1.909 110.661 108.800 -0.079 0.000 2.175 86 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 86 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 86 G C 0.218 175.057 174.900 -0.102 0.000 0.982 86 G CA -0.536 44.522 45.100 -0.071 0.000 0.641 86 G HN 0.453 nan 8.290 nan 0.000 0.527 87 R N -0.050 120.363 120.500 -0.145 0.000 2.540 87 R HA 0.747 5.087 4.340 0.001 0.000 0.287 87 R C 0.086 176.237 176.300 -0.248 0.000 0.980 87 R CA -0.976 55.022 56.100 -0.170 0.000 0.966 87 R CB 0.987 31.187 30.300 -0.167 0.000 1.106 87 R HN 0.297 nan 8.270 nan 0.000 0.480 88 I N 4.280 124.722 120.570 -0.213 0.000 2.382 88 I HA 0.348 4.519 4.170 0.001 0.000 0.285 88 I C -0.114 175.882 176.117 -0.200 0.000 1.007 88 I CA -0.396 60.765 61.300 -0.231 0.000 1.142 88 I CB 0.941 38.846 38.000 -0.157 0.000 1.289 88 I HN 0.186 nan 8.210 nan 0.000 0.453 89 L N 4.333 125.392 121.223 -0.274 0.000 2.271 89 L HA 0.620 4.961 4.340 0.001 0.000 0.265 89 L C 0.491 177.349 176.870 -0.019 0.000 1.013 89 L CA -0.770 53.971 54.840 -0.164 0.000 0.820 89 L CB 1.905 43.816 42.059 -0.245 0.000 1.352 89 L HN 0.593 nan 8.230 nan 0.000 0.443 90 S N -1.000 114.740 115.700 0.066 0.000 2.707 90 S HA 0.303 4.774 4.470 0.001 0.000 0.276 90 S C 1.066 175.790 174.600 0.206 0.000 1.179 90 S CA -0.077 58.190 58.200 0.110 0.000 0.992 90 S CB 1.218 64.460 63.200 0.070 0.000 1.030 90 S HN 0.791 nan 8.310 nan 0.000 0.554 91 G N 0.236 109.124 108.800 0.148 0.000 2.501 91 G HA2 -0.113 3.848 3.960 0.001 0.000 0.220 91 G HA3 -0.113 3.848 3.960 0.001 0.000 0.220 91 G C 1.229 176.153 174.900 0.040 0.000 1.114 91 G CA 0.820 45.982 45.100 0.103 0.000 0.757 91 G HN 1.050 nan 8.290 nan 0.000 0.559 92 S N -1.482 114.256 115.700 0.063 0.000 2.540 92 S HA 0.413 4.884 4.470 0.001 0.000 0.218 92 S C 1.665 176.309 174.600 0.074 0.000 0.977 92 S CA 0.857 59.073 58.200 0.027 0.000 0.918 92 S CB 0.301 63.513 63.200 0.020 0.000 0.806 92 S HN 1.423 nan 8.310 nan 0.000 0.496 93 G N 0.839 109.744 108.800 0.174 0.000 2.141 93 G HA2 -0.182 3.778 3.960 0.001 0.000 0.242 93 G HA3 -0.182 3.778 3.960 0.001 0.000 0.242 93 G C -0.295 174.658 174.900 0.088 0.000 0.982 93 G CA -0.082 45.145 45.100 0.211 0.000 0.662 93 G HN 0.483 nan 8.290 nan 0.000 0.527 94 E N 0.834 121.070 120.200 0.059 0.000 2.301 94 E HA 0.386 4.736 4.350 0.001 0.000 0.275 94 E C -2.327 174.273 176.600 0.000 0.000 1.030 94 E CA -2.020 54.394 56.400 0.023 0.000 0.852 94 E CB 0.972 30.685 29.700 0.021 0.000 1.060 94 E HN 0.105 nan 8.360 nan 0.000 0.401 95 P HA 0.038 nan 4.420 nan 0.000 0.262 95 P C 0.354 177.640 177.300 -0.024 0.000 1.182 95 P CA 0.444 63.524 63.100 -0.033 0.000 0.761 95 P CB 0.536 32.218 31.700 -0.029 0.000 0.795 96 R N 2.153 122.631 120.500 -0.036 0.000 2.509 96 R HA 0.039 4.379 4.340 0.001 0.000 0.297 96 R C 0.082 176.366 176.300 -0.026 0.000 0.951 96 R CA 0.289 56.376 56.100 -0.022 0.000 1.103 96 R CB 0.473 30.762 30.300 -0.018 0.000 1.283 96 R HN 0.523 nan 8.270 nan 0.000 0.534 97 D N -1.227 119.150 120.400 -0.039 0.000 2.363 97 D HA 0.120 4.761 4.640 0.001 0.000 0.214 97 D C 1.102 177.387 176.300 -0.025 0.000 1.093 97 D CA 0.535 54.514 54.000 -0.035 0.000 0.837 97 D CB 0.552 41.321 40.800 -0.052 0.000 0.948 97 D HN 0.161 nan 8.370 nan 0.000 0.507 98 G N -0.536 108.252 108.800 -0.021 0.000 2.179 98 G HA2 -0.196 3.765 3.960 0.001 0.000 0.260 98 G HA3 -0.196 3.765 3.960 0.001 0.000 0.260 98 G C 0.699 175.588 174.900 -0.018 0.000 0.977 98 G CA 0.095 45.186 45.100 -0.015 0.000 0.641 98 G HN 0.798 nan 8.290 nan 0.000 0.533 99 G N 0.382 109.167 108.800 -0.025 0.000 2.580 99 G HA2 0.659 4.620 3.960 0.001 0.000 0.278 99 G HA3 0.659 4.620 3.960 0.001 0.000 0.278 99 G C -1.301 173.585 174.900 -0.023 0.000 1.212 99 G CA -0.241 44.843 45.100 -0.026 0.000 0.939 99 G HN 0.354 nan 8.290 nan 0.000 0.513 100 P HA 0.244 nan 4.420 nan 0.000 0.274 100 P C -0.343 176.944 177.300 -0.021 0.000 1.237 100 P CA -0.722 62.367 63.100 -0.018 0.000 0.793 100 P CB 0.928 32.618 31.700 -0.016 0.000 0.977 101 R N 1.592 122.082 120.500 -0.016 0.000 2.538 101 R HA 0.093 4.434 4.340 0.001 0.000 0.282 101 R C 0.336 176.624 176.300 -0.020 0.000 1.009 101 R CA 0.003 56.093 56.100 -0.016 0.000 1.063 101 R CB -0.793 29.501 30.300 -0.010 0.000 0.945 101 R HN 0.348 nan 8.270 nan 0.000 0.414 102 I N 5.346 125.901 120.570 -0.025 0.000 2.821 102 I HA -0.085 4.086 4.170 0.001 0.000 0.294 102 I C 0.033 176.135 176.117 -0.025 0.000 1.210 102 I CA 0.447 61.729 61.300 -0.030 0.000 1.430 102 I CB 0.149 38.126 38.000 -0.037 0.000 1.356 102 I HN 0.307 nan 8.210 nan 0.000 0.563 103 V N 9.829 129.730 119.914 -0.022 0.000 2.356 103 V HA 0.159 4.280 4.120 0.001 0.000 0.258 103 V C -1.592 174.490 176.094 -0.021 0.000 1.065 103 V CA -1.291 60.999 62.300 -0.016 0.000 0.935 103 V CB 0.497 32.315 31.823 -0.009 0.000 1.061 103 V HN 0.648 nan 8.190 nan 0.000 0.484 104 P HA 0.238 nan 4.420 nan 0.000 0.275 104 P C -0.445 176.843 177.300 -0.019 0.000 1.228 104 P CA -0.177 62.897 63.100 -0.042 0.000 0.786 104 P CB 1.404 33.075 31.700 -0.049 0.000 0.927 105 D N 0.096 120.488 120.400 -0.014 0.000 2.441 105 D HA 0.099 4.740 4.640 0.001 0.000 0.210 105 D C 0.276 176.592 176.300 0.027 0.000 1.102 105 D CA 0.346 54.363 54.000 0.028 0.000 0.840 105 D CB 0.471 41.319 40.800 0.081 0.000 0.990 105 D HN 0.410 nan 8.370 nan 0.000 0.505 106 Q N -0.058 119.730 119.800 -0.019 0.000 2.403 106 Q HA 0.397 4.738 4.340 0.001 0.000 0.267 106 Q C -1.802 174.161 176.000 -0.063 0.000 0.991 106 Q CA -0.535 55.258 55.803 -0.016 0.000 0.906 106 Q CB 2.253 31.012 28.738 0.036 0.000 1.422 106 Q HN 0.062 nan 8.270 nan 0.000 0.400 107 L N 4.696 125.901 121.223 -0.030 0.000 2.283 107 L HA 0.463 4.804 4.340 0.001 0.000 0.281 107 L C -0.832 176.025 176.870 -0.022 0.000 1.033 107 L CA -0.404 54.416 54.840 -0.034 0.000 0.848 107 L CB 0.655 42.705 42.059 -0.016 0.000 1.226 107 L HN 0.430 nan 8.230 nan 0.000 0.429 108 L N 2.696 123.897 121.223 -0.036 0.000 2.275 108 L HA 0.263 4.604 4.340 0.001 0.000 0.288 108 L C 0.176 177.043 176.870 -0.005 0.000 1.046 108 L CA -0.696 54.138 54.840 -0.010 0.000 0.805 108 L CB 1.381 43.436 42.059 -0.008 0.000 1.193 108 L HN 0.479 nan 8.230 nan 0.000 0.426 109 D N 3.240 123.644 120.400 0.008 0.000 2.451 109 D HA -0.018 4.623 4.640 0.001 0.000 0.254 109 D C 0.979 177.288 176.300 0.015 0.000 1.204 109 D CA -0.207 53.801 54.000 0.013 0.000 0.896 109 D CB 0.902 41.711 40.800 0.014 0.000 1.136 109 D HN 0.450 nan 8.370 nan 0.000 0.499 110 I N 1.293 121.870 120.570 0.012 0.000 3.176 110 I HA -0.008 4.163 4.170 0.001 0.000 0.275 110 I C 1.146 177.282 176.117 0.031 0.000 1.298 110 I CA 0.554 61.851 61.300 -0.006 0.000 1.445 110 I CB -0.511 37.453 38.000 -0.060 0.000 1.075 110 I HN 0.252 nan 8.210 nan 0.000 0.482 111 N N 1.887 120.630 118.700 0.070 0.000 2.512 111 N HA 0.009 4.750 4.740 0.001 0.000 0.183 111 N C 1.689 177.230 175.510 0.052 0.000 1.073 111 N CA 1.228 54.334 53.050 0.093 0.000 0.911 111 N CB 0.121 38.660 38.487 0.087 0.000 0.964 111 N HN 0.679 nan 8.380 nan 0.000 0.447 112 G N 0.198 109.021 108.800 0.038 0.000 2.176 112 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 112 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 112 G C 0.667 175.583 174.900 0.027 0.000 0.979 112 G CA 0.298 45.421 45.100 0.039 0.000 0.641 112 G HN 0.540 nan 8.290 nan 0.000 0.530 113 A N -0.285 122.545 122.820 0.017 0.000 2.359 113 A HA 0.797 5.117 4.320 0.001 0.000 0.240 113 A C 1.812 179.397 177.584 0.001 0.000 1.306 113 A CA 1.268 53.308 52.037 0.005 0.000 0.898 113 A CB -0.314 18.683 19.000 -0.005 0.000 0.956 113 A HN 1.697 nan 8.150 nan 0.000 0.497 114 A N -1.629 121.195 122.820 0.006 0.000 2.312 114 A HA 0.474 4.795 4.320 0.001 0.000 0.215 114 A C 1.482 179.069 177.584 0.005 0.000 1.256 114 A CA 0.798 52.838 52.037 0.006 0.000 0.966 114 A CB 0.041 19.048 19.000 0.013 0.000 1.053 114 A HN 0.472 nan 8.150 nan 0.000 0.510 115 M N -1.589 118.006 119.600 -0.008 0.000 2.504 115 M HA 0.255 4.736 4.480 0.001 0.000 0.222 115 M C -0.138 176.093 176.300 -0.115 0.000 1.566 115 M CA 0.584 55.861 55.300 -0.038 0.000 1.099 115 M CB 0.637 33.228 32.600 -0.015 0.000 1.428 115 M HN 0.461 nan 8.290 nan 0.000 0.556 116 N N 2.247 120.886 118.700 -0.103 0.000 2.607 116 N HA -0.105 4.635 4.740 0.001 0.000 0.285 116 N C -2.199 173.129 175.510 -0.304 0.000 1.151 116 N CA 0.017 53.005 53.050 -0.105 0.000 0.749 116 N CB 0.019 38.487 38.487 -0.032 0.000 0.923 116 N HN 0.291 nan 8.380 nan 0.000 0.552 117 P HA -0.004 nan 4.420 nan 0.000 0.257 117 P C -0.617 176.265 177.300 -0.697 0.000 1.281 117 P CA 0.322 62.870 63.100 -0.921 0.000 0.826 117 P CB -0.063 31.057 31.700 -0.967 0.000 1.237 118 Y N 1.155 121.348 120.300 -0.178 0.000 2.335 118 Y HA 0.389 4.940 4.550 0.001 0.000 0.331 118 Y C 1.354 177.215 175.900 -0.065 0.000 1.094 118 Y CA -0.885 57.163 58.100 -0.086 0.000 1.253 118 Y CB 0.582 39.014 38.460 -0.046 0.000 1.203 118 Y HN -0.021 nan 8.280 nan 0.000 0.508 119 A N 3.097 125.992 122.820 0.125 0.000 2.293 119 A HA 0.529 4.850 4.320 0.001 0.000 0.302 119 A C 0.253 177.888 177.584 0.085 0.000 1.119 119 A CA -0.943 51.142 52.037 0.079 0.000 0.823 119 A CB 0.523 19.569 19.000 0.076 0.000 1.097 119 A HN 0.841 nan 8.150 nan 0.000 0.491 120 R N 0.776 121.310 120.500 0.057 0.000 4.556 120 R HA 0.403 4.744 4.340 0.001 0.000 0.197 120 R C -1.142 175.185 176.300 0.045 0.000 1.791 120 R CA 0.401 56.528 56.100 0.045 0.000 1.526 120 R CB -1.192 29.127 30.300 0.032 0.000 1.410 120 R HN 0.608 nan 8.270 nan 0.000 0.826 121 L N 1.913 123.170 121.223 0.057 0.000 2.381 121 L HA 0.626 4.966 4.340 0.001 0.000 0.268 121 L C -2.019 174.883 176.870 0.053 0.000 0.997 121 L CA -2.287 52.587 54.840 0.056 0.000 0.818 121 L CB 2.405 44.506 42.059 0.069 0.000 1.310 121 L HN 0.286 nan 8.230 nan 0.000 0.416 122 P HA 0.339 nan 4.420 nan 0.000 0.282 122 P C -2.737 174.591 177.300 0.047 0.000 1.249 122 P CA -1.632 61.489 63.100 0.036 0.000 0.806 122 P CB 0.415 32.130 31.700 0.026 0.000 0.984 123 P HA 0.030 nan 4.420 nan 0.000 0.267 123 P C 0.553 177.880 177.300 0.045 0.000 1.200 123 P CA 0.313 63.444 63.100 0.053 0.000 0.772 123 P CB 0.463 32.190 31.700 0.045 0.000 0.855 124 K N 0.238 120.666 120.400 0.047 0.000 2.826 124 K HA 0.191 4.512 4.320 0.001 0.000 0.195 124 K C -0.050 176.577 176.600 0.044 0.000 1.516 124 K CA -0.250 56.062 56.287 0.041 0.000 1.213 124 K CB -0.024 32.502 32.500 0.043 0.000 1.762 124 K HN 0.130 nan 8.250 nan 0.000 0.583 125 D N 0.769 121.189 120.400 0.034 0.000 2.447 125 D HA 0.143 4.784 4.640 0.001 0.000 0.265 125 D C -0.756 175.609 176.300 0.108 0.000 1.250 125 D CA -0.281 53.751 54.000 0.053 0.000 1.046 125 D CB 0.453 41.264 40.800 0.018 0.000 1.095 125 D HN -0.000 nan 8.370 nan 0.000 0.555 126 F N 0.680 120.600 119.950 -0.050 0.000 2.396 126 F HA 0.363 4.890 4.527 0.000 0.000 0.343 126 F C -0.170 175.588 175.800 -0.069 0.000 1.104 126 F CA -0.611 57.365 58.000 -0.040 0.000 1.161 126 F CB 0.264 39.255 39.000 -0.016 0.000 1.146 126 F HN 0.070 nan 8.300 nan 0.000 0.522 127 I N 6.167 126.370 120.570 -0.611 0.000 2.411 127 I HA 0.180 4.351 4.170 0.001 0.000 0.284 127 I C -0.572 174.866 176.117 -1.132 0.000 1.012 127 I CA -0.672 60.224 61.300 -0.674 0.000 1.119 127 I CB 1.576 39.416 38.000 -0.267 0.000 1.261 127 I HN 0.520 nan 8.210 nan 0.000 0.448 128 Q N 4.052 123.131 119.800 -1.202 0.000 2.323 128 Q HA 0.118 4.459 4.340 0.001 0.000 0.257 128 Q C 0.745 176.496 176.000 -0.415 0.000 1.022 128 Q CA 0.071 55.353 55.803 -0.868 0.000 0.919 128 Q CB 1.219 29.662 28.738 -0.492 0.000 1.220 128 Q HN 0.698 nan 8.270 nan 0.000 0.427 129 T N 2.020 116.425 114.554 -0.248 0.000 3.035 129 T HA 0.127 4.477 4.350 0.001 0.000 0.259 129 T C 1.103 175.742 174.700 -0.101 0.000 1.078 129 T CA 1.234 63.254 62.100 -0.133 0.000 1.132 129 T CB -0.133 68.701 68.868 -0.058 0.000 0.900 129 T HN 1.010 nan 8.240 nan 0.000 0.480 130 G N 0.866 109.614 108.800 -0.088 0.000 2.176 130 G HA2 -0.193 3.767 3.960 0.001 0.000 0.253 130 G HA3 -0.193 3.767 3.960 0.001 0.000 0.253 130 G C 0.158 175.007 174.900 -0.084 0.000 0.979 130 G CA 0.153 45.205 45.100 -0.080 0.000 0.641 130 G HN 0.578 nan 8.290 nan 0.000 0.530 131 I N 1.716 122.242 120.570 -0.074 0.000 2.330 131 I HA 0.280 4.451 4.170 0.001 0.000 0.289 131 I C 1.625 177.665 176.117 -0.129 0.000 1.001 131 I CA -0.427 60.811 61.300 -0.102 0.000 1.193 131 I CB 1.611 39.572 38.000 -0.064 0.000 1.345 131 I HN 0.012 nan 8.210 nan 0.000 0.461 132 S N 2.792 118.325 115.700 -0.279 0.000 2.370 132 S HA -0.185 4.286 4.470 0.001 0.000 0.226 132 S C 1.965 176.438 174.600 -0.212 0.000 1.033 132 S CA 2.232 60.158 58.200 -0.456 0.000 1.011 132 S CB -0.288 62.218 63.200 -1.156 0.000 0.852 132 S HN 0.878 nan 8.310 nan 0.000 0.457 133 T N -0.349 114.129 114.554 -0.126 0.000 3.155 133 T HA 0.188 4.538 4.350 0.001 0.000 0.264 133 T C 1.314 176.109 174.700 0.160 0.000 1.160 133 T CA 0.601 62.790 62.100 0.148 0.000 1.075 133 T CB -0.383 68.538 68.868 0.088 0.000 0.921 133 T HN 0.364 nan 8.240 nan 0.000 0.533 134 I N 0.188 120.821 120.570 0.105 0.000 3.534 134 I HA 0.130 4.301 4.170 0.001 0.000 0.251 134 I C 1.918 178.141 176.117 0.177 0.000 1.136 134 I CA 0.056 61.430 61.300 0.124 0.000 1.475 134 I CB 0.135 38.181 38.000 0.077 0.000 1.526 134 I HN -0.020 nan 8.210 nan 0.000 0.454 135 D N 1.630 122.134 120.400 0.173 0.000 2.116 135 D HA -0.162 4.478 4.640 0.001 0.000 0.193 135 D C 2.024 178.527 176.300 0.339 0.000 0.998 135 D CA 1.873 56.059 54.000 0.308 0.000 0.836 135 D CB -0.591 40.383 40.800 0.290 0.000 0.951 135 D HN 0.443 nan 8.370 nan 0.000 0.449 136 G N -0.148 108.813 108.800 0.269 0.000 2.394 136 G HA2 -0.173 3.788 3.960 0.001 0.000 0.214 136 G HA3 -0.173 3.788 3.960 0.001 0.000 0.214 136 G C 1.621 176.779 174.900 0.429 0.000 1.176 136 G CA 1.683 46.997 45.100 0.356 0.000 0.786 136 G HN 0.444 nan 8.290 nan 0.000 0.533 137 T N -1.871 112.901 114.554 0.364 0.000 3.014 137 T HA 0.127 4.478 4.350 0.001 0.000 0.250 137 T C 0.571 175.385 174.700 0.190 0.000 1.060 137 T CA 0.464 62.732 62.100 0.279 0.000 1.040 137 T CB 0.077 69.146 68.868 0.336 0.000 0.971 137 T HN 0.428 nan 8.240 nan 0.000 0.497 138 N N 0.613 119.423 118.700 0.182 0.000 2.700 138 N HA 0.215 4.956 4.740 0.001 0.000 0.242 138 N C -1.165 174.419 175.510 0.124 0.000 1.541 138 N CA -0.600 52.523 53.050 0.120 0.000 0.764 138 N CB 0.096 38.655 38.487 0.120 0.000 1.319 138 N HN -0.078 nan 8.380 nan 0.000 0.518 139 T N 1.142 115.774 114.554 0.131 0.000 2.905 139 T HA -0.021 4.329 4.350 0.001 0.000 0.299 139 T C 0.287 175.071 174.700 0.140 0.000 1.024 139 T CA 0.115 62.325 62.100 0.182 0.000 1.151 139 T CB 0.361 69.336 68.868 0.177 0.000 0.987 139 T HN 0.371 nan 8.240 nan 0.000 0.535 140 L N 5.670 126.977 121.223 0.140 0.000 2.331 140 L HA 0.505 4.846 4.340 0.001 0.000 0.278 140 L C -0.498 176.422 176.870 0.084 0.000 1.106 140 L CA 0.007 54.896 54.840 0.082 0.000 0.824 140 L CB 0.717 42.801 42.059 0.042 0.000 1.142 140 L HN 0.446 nan 8.230 nan 0.000 0.443 141 V N 5.343 125.297 119.914 0.068 0.000 2.715 141 V HA 0.505 4.626 4.120 0.001 0.000 0.310 141 V C 0.133 176.252 176.094 0.042 0.000 1.054 141 V CA -0.988 61.349 62.300 0.062 0.000 0.928 141 V CB 1.928 33.786 31.823 0.060 0.000 1.007 141 V HN 0.672 nan 8.190 nan 0.000 0.437 142 R N 2.361 122.871 120.500 0.016 0.000 2.458 142 R HA 0.402 4.743 4.340 0.001 0.000 0.303 142 R C 1.194 177.538 176.300 0.073 0.000 1.013 142 R CA 0.953 57.063 56.100 0.017 0.000 1.026 142 R CB -0.069 30.165 30.300 -0.111 0.000 0.948 142 R HN 1.184 nan 8.270 nan 0.000 0.417 143 G N 1.682 110.547 108.800 0.107 0.000 2.176 143 G HA2 -0.310 3.650 3.960 0.001 0.000 0.232 143 G HA3 -0.310 3.650 3.960 0.001 0.000 0.232 143 G C 0.135 175.082 174.900 0.078 0.000 0.986 143 G CA 0.113 45.283 45.100 0.116 0.000 0.643 143 G HN 0.603 nan 8.290 nan 0.000 0.522 144 Q N 0.407 120.249 119.800 0.070 0.000 2.317 144 Q HA 0.648 4.988 4.340 0.001 0.000 0.229 144 Q C -0.303 175.737 176.000 0.067 0.000 0.984 144 Q CA -0.416 55.421 55.803 0.056 0.000 0.911 144 Q CB 0.499 29.268 28.738 0.051 0.000 1.217 144 Q HN 0.258 nan 8.270 nan 0.000 0.501 145 K N 2.781 123.220 120.400 0.064 0.000 2.449 145 K HA 0.362 4.683 4.320 0.001 0.000 0.257 145 K C -1.509 175.139 176.600 0.080 0.000 0.989 145 K CA -0.532 55.814 56.287 0.098 0.000 0.916 145 K CB 1.115 33.690 32.500 0.125 0.000 1.136 145 K HN 0.350 nan 8.250 nan 0.000 0.439 146 L N 5.822 127.088 121.223 0.071 0.000 2.401 146 L HA 0.423 4.763 4.340 0.001 0.000 0.263 146 L C -2.765 174.130 176.870 0.042 0.000 1.004 146 L CA -2.172 52.702 54.840 0.055 0.000 0.881 146 L CB 1.124 43.217 42.059 0.056 0.000 1.219 146 L HN 0.344 nan 8.230 nan 0.000 0.441 147 P HA 0.283 nan 4.420 nan 0.000 0.274 147 P C -0.594 176.739 177.300 0.055 0.000 1.231 147 P CA -0.038 63.065 63.100 0.006 0.000 0.790 147 P CB 0.822 32.527 31.700 0.009 0.000 0.951 148 I N 2.529 123.118 120.570 0.032 0.000 2.307 148 I HA 0.232 4.403 4.170 0.001 0.000 0.289 148 I C -0.169 175.996 176.117 0.081 0.000 1.021 148 I CA -0.526 60.815 61.300 0.068 0.000 1.224 148 I CB 0.158 38.185 38.000 0.046 0.000 1.376 148 I HN 0.225 nan 8.210 nan 0.000 0.470 149 F N 6.678 126.622 119.950 -0.010 0.000 2.391 149 F HA 0.430 4.958 4.527 0.002 0.000 0.359 149 F C 0.456 176.264 175.800 0.014 0.000 1.122 149 F CA 0.393 58.385 58.000 -0.013 0.000 1.120 149 F CB 1.039 40.041 39.000 0.004 0.000 1.142 149 F HN 0.406 nan 8.300 nan 0.000 0.483 150 S N 3.554 119.063 115.700 -0.319 0.000 2.998 150 S HA 0.966 5.436 4.470 0.001 0.000 0.323 150 S C -1.242 173.237 174.600 -0.202 0.000 1.141 150 S CA -0.089 58.038 58.200 -0.121 0.000 0.873 150 S CB 1.216 64.465 63.200 0.082 0.000 1.315 150 S HN 0.951 nan 8.310 nan 0.000 0.637 151 A N 0.533 123.342 122.820 -0.019 0.000 2.602 151 A HA 0.756 5.076 4.320 0.001 0.000 0.290 151 A C -0.433 177.179 177.584 0.046 0.000 1.114 151 A CA -0.368 51.650 52.037 -0.032 0.000 0.683 151 A CB 0.935 19.920 19.000 -0.024 0.000 1.281 151 A HN 0.969 nan 8.150 nan 0.000 0.416 152 S N -0.619 115.090 115.700 0.016 0.000 2.552 152 S HA 0.410 4.880 4.470 0.001 0.000 0.289 152 S C 1.443 176.032 174.600 -0.017 0.000 1.304 152 S CA 1.711 59.920 58.200 0.016 0.000 1.063 152 S CB -0.003 63.183 63.200 -0.022 0.000 0.848 152 S HN 2.653 nan 8.310 nan 0.000 0.499 153 G N 3.091 111.863 108.800 -0.047 0.000 2.176 153 G HA2 -0.203 3.758 3.960 0.001 0.000 0.253 153 G HA3 -0.203 3.758 3.960 0.001 0.000 0.253 153 G C 0.008 174.783 174.900 -0.207 0.000 0.979 153 G CA 0.377 45.424 45.100 -0.087 0.000 0.641 153 G HN 0.709 nan 8.290 nan 0.000 0.530 154 L N 1.258 122.337 121.223 -0.240 0.000 2.375 154 L HA 0.481 4.822 4.340 0.001 0.000 0.268 154 L C -1.270 175.337 176.870 -0.439 0.000 1.058 154 L CA -2.053 52.557 54.840 -0.383 0.000 0.803 154 L CB 1.520 43.479 42.059 -0.166 0.000 1.212 154 L HN -0.088 nan 8.230 nan 0.000 0.451 155 P HA 0.057 nan 4.420 nan 0.000 0.235 155 P C 0.208 177.472 177.300 -0.061 0.000 1.725 155 P CA -0.091 62.896 63.100 -0.188 0.000 0.894 155 P CB -0.357 31.346 31.700 0.005 0.000 1.704 156 H N -1.377 117.736 119.070 0.072 0.000 2.421 156 H HA -0.077 4.480 4.556 0.002 0.000 0.298 156 H C 1.511 176.935 175.328 0.159 0.000 1.087 156 H CA 1.240 57.346 56.048 0.097 0.000 1.330 156 H CB -1.198 28.590 29.762 0.042 0.000 1.388 156 H HN 0.067 nan 8.280 nan 0.000 0.526 157 N N 0.679 119.540 118.700 0.268 0.000 2.244 157 N HA -0.104 4.637 4.740 0.001 0.000 0.183 157 N C 1.568 177.296 175.510 0.363 0.000 1.016 157 N CA 1.275 54.561 53.050 0.394 0.000 0.866 157 N CB -0.057 38.737 38.487 0.512 0.000 0.980 157 N HN 0.531 nan 8.380 nan 0.000 0.430 158 E N 0.756 121.137 120.200 0.301 0.000 2.072 158 E HA 0.015 4.366 4.350 0.001 0.000 0.191 158 E C 2.004 178.957 176.600 0.589 0.000 0.985 158 E CA 0.507 57.133 56.400 0.376 0.000 0.801 158 E CB -0.130 29.529 29.700 -0.068 0.000 0.750 158 E HN 0.360 nan 8.360 nan 0.000 0.452 159 I N 0.577 121.423 120.570 0.460 0.000 2.252 159 I HA -0.265 3.906 4.170 0.001 0.000 0.245 159 I C 2.303 178.590 176.117 0.284 0.000 1.102 159 I CA 0.967 62.501 61.300 0.389 0.000 1.385 159 I CB -0.316 37.830 38.000 0.243 0.000 1.064 159 I HN 0.108 nan 8.210 nan 0.000 0.414 160 A N 0.979 123.963 122.820 0.273 0.000 1.877 160 A HA -0.157 4.163 4.320 0.001 0.000 0.216 160 A C 2.256 179.995 177.584 0.259 0.000 1.186 160 A CA 1.275 53.460 52.037 0.247 0.000 0.620 160 A CB -0.640 18.506 19.000 0.245 0.000 0.822 160 A HN 0.289 nan 8.150 nan 0.000 0.443 161 L N -0.296 121.054 121.223 0.211 0.000 2.046 161 L HA -0.202 4.139 4.340 0.001 0.000 0.208 161 L C 2.712 179.497 176.870 -0.141 0.000 1.077 161 L CA 2.331 57.138 54.840 -0.055 0.000 0.747 161 L CB -1.392 40.650 42.059 -0.028 0.000 0.896 161 L HN 0.698 nan 8.230 nan 0.000 0.432 162 Q N 0.014 119.827 119.800 0.022 0.000 2.084 162 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 162 Q C 2.336 178.282 176.000 -0.090 0.000 0.978 162 Q CA 1.529 57.251 55.803 -0.134 0.000 0.844 162 Q CB 0.013 28.777 28.738 0.044 0.000 0.898 162 Q HN 0.462 nan 8.270 nan 0.000 0.426 163 I N 0.676 121.255 120.570 0.015 0.000 2.226 163 I HA -0.263 3.907 4.170 0.001 0.000 0.245 163 I C 2.434 178.567 176.117 0.028 0.000 1.100 163 I CA 0.939 62.254 61.300 0.026 0.000 1.374 163 I CB -0.433 37.614 38.000 0.078 0.000 1.057 163 I HN 0.298 nan 8.210 nan 0.000 0.413 164 A N 0.781 123.618 122.820 0.029 0.000 1.933 164 A HA -0.194 4.126 4.320 0.001 0.000 0.218 164 A C 2.401 179.926 177.584 -0.098 0.000 1.175 164 A CA 1.483 53.541 52.037 0.035 0.000 0.628 164 A CB -0.493 18.515 19.000 0.013 0.000 0.814 164 A HN 0.337 nan 8.150 nan 0.000 0.444 165 R N -1.006 119.345 120.500 -0.247 0.000 2.119 165 R HA -0.030 4.311 4.340 0.001 0.000 0.222 165 R C 2.106 178.313 176.300 -0.155 0.000 1.088 165 R CA 1.429 57.368 56.100 -0.268 0.000 0.984 165 R CB -0.140 29.926 30.300 -0.389 0.000 0.884 165 R HN 0.685 nan 8.270 nan 0.000 0.447 166 Q N -0.104 119.618 119.800 -0.130 0.000 2.392 166 Q HA 0.234 4.575 4.340 0.001 0.000 0.219 166 Q C 0.293 176.221 176.000 -0.121 0.000 0.895 166 Q CA -0.115 55.617 55.803 -0.118 0.000 0.929 166 Q CB 0.632 29.295 28.738 -0.124 0.000 1.077 166 Q HN 0.149 nan 8.270 nan 0.000 0.532 167 A N 1.854 124.624 122.820 -0.083 0.000 2.561 167 A HA 0.277 4.597 4.320 0.001 0.000 0.234 167 A C 0.345 177.614 177.584 -0.526 0.000 1.055 167 A CA 0.627 52.547 52.037 -0.195 0.000 0.756 167 A CB 0.107 19.131 19.000 0.040 0.000 0.986 167 A HN 0.316 nan 8.150 nan 0.000 0.505 168 S N -0.669 114.536 115.700 -0.825 0.000 2.636 168 S HA 0.594 5.065 4.470 0.001 0.000 0.268 168 S C -0.827 173.273 174.600 -0.835 0.000 1.159 168 S CA -0.079 57.530 58.200 -0.985 0.000 0.815 168 S CB 1.182 64.117 63.200 -0.442 0.000 1.130 168 S HN 1.974 nan 8.310 nan 0.000 0.471 169 V N -1.698 117.879 119.914 -0.562 0.000 2.315 169 V HA 0.553 4.673 4.120 0.001 0.000 0.265 169 V C -3.125 172.896 176.094 -0.121 0.000 1.019 169 V CA -2.066 60.050 62.300 -0.307 0.000 0.824 169 V CB -0.329 31.405 31.823 -0.148 0.000 1.072 169 V HN 0.686 nan 8.190 nan 0.000 0.448 170 P HA 0.196 nan 4.420 nan 0.000 0.259 170 P C 1.324 178.655 177.300 0.051 0.000 1.163 170 P CA 2.084 65.192 63.100 0.013 0.000 0.760 170 P CB 0.551 32.306 31.700 0.092 0.000 0.762 171 G N 2.021 110.847 108.800 0.044 0.000 2.189 171 G HA2 -0.294 3.667 3.960 0.001 0.000 0.267 171 G HA3 -0.294 3.667 3.960 0.001 0.000 0.267 171 G C 0.547 175.488 174.900 0.068 0.000 0.975 171 G CA 0.338 45.471 45.100 0.055 0.000 0.644 171 G HN 0.776 nan 8.290 nan 0.000 0.537 172 S N 0.001 115.749 115.700 0.080 0.000 2.548 172 S HA 0.408 4.879 4.470 0.001 0.000 0.277 172 S C 1.409 176.079 174.600 0.115 0.000 1.315 172 S CA 0.479 58.755 58.200 0.126 0.000 1.050 172 S CB 0.747 64.069 63.200 0.202 0.000 0.918 172 S HN 0.392 nan 8.310 nan 0.000 0.497 173 E N 2.288 122.552 120.200 0.107 0.000 2.427 173 E HA 0.032 4.382 4.350 0.001 0.000 0.196 173 E C 0.074 176.710 176.600 0.060 0.000 1.028 173 E CA 0.239 56.682 56.400 0.071 0.000 0.864 173 E CB 0.231 29.963 29.700 0.054 0.000 0.813 173 E HN 0.417 nan 8.360 nan 0.000 0.514 174 S N 0.828 116.577 115.700 0.080 0.000 2.554 174 S HA 0.469 4.939 4.470 0.001 0.000 0.278 174 S C -0.007 174.644 174.600 0.085 0.000 1.242 174 S CA -0.735 57.469 58.200 0.007 0.000 1.051 174 S CB 1.593 64.668 63.200 -0.209 0.000 0.986 174 S HN 0.254 nan 8.310 nan 0.000 0.502 175 A N 2.074 124.927 122.820 0.055 0.000 2.366 175 A HA 0.602 4.922 4.320 0.001 0.000 0.249 175 A C -0.564 177.130 177.584 0.182 0.000 1.084 175 A CA -0.176 51.926 52.037 0.107 0.000 0.794 175 A CB 0.034 19.069 19.000 0.058 0.000 1.034 175 A HN 0.686 nan 8.150 nan 0.000 0.491 176 F N 0.282 120.262 119.950 0.049 0.000 2.480 176 F HA 0.665 5.192 4.527 0.001 0.000 0.329 176 F C 0.146 175.975 175.800 0.049 0.000 1.091 176 F CA -0.063 57.978 58.000 0.068 0.000 0.972 176 F CB 1.674 40.709 39.000 0.059 0.000 1.150 176 F HN 0.811 nan 8.300 nan 0.000 0.467 177 A N 3.919 126.309 122.820 -0.717 0.000 2.572 177 A HA 0.784 5.105 4.320 0.001 0.000 0.295 177 A C -2.060 175.165 177.584 -0.598 0.000 1.072 177 A CA -0.695 51.069 52.037 -0.455 0.000 0.691 177 A CB 1.560 20.438 19.000 -0.204 0.000 1.291 177 A HN 0.592 nan 8.150 nan 0.000 0.404 178 V N 0.837 120.606 119.914 -0.242 0.000 2.604 178 V HA 0.597 4.717 4.120 0.001 0.000 0.305 178 V C -0.680 175.438 176.094 0.039 0.000 1.043 178 V CA -0.543 61.709 62.300 -0.081 0.000 0.888 178 V CB 1.795 33.682 31.823 0.106 0.000 0.995 178 V HN 0.706 nan 8.190 nan 0.000 0.429 179 V N 4.949 124.914 119.914 0.085 0.000 2.376 179 V HA 0.444 4.564 4.120 0.001 0.000 0.287 179 V C -0.875 175.339 176.094 0.200 0.000 1.015 179 V CA -0.434 61.953 62.300 0.147 0.000 0.834 179 V CB 1.414 33.328 31.823 0.151 0.000 1.001 179 V HN 0.716 nan 8.190 nan 0.000 0.428 180 F N 4.447 124.425 119.950 0.047 0.000 2.402 180 F HA 0.783 5.311 4.527 0.002 0.000 0.355 180 F C 0.284 176.125 175.800 0.068 0.000 1.123 180 F CA -0.414 57.610 58.000 0.040 0.000 1.021 180 F CB 1.190 40.182 39.000 -0.013 0.000 1.160 180 F HN 0.529 nan 8.300 nan 0.000 0.451 181 A N 4.975 127.723 122.820 -0.120 0.000 2.319 181 A HA 0.851 5.172 4.320 0.001 0.000 0.310 181 A C -1.212 176.324 177.584 -0.080 0.000 1.152 181 A CA -0.425 51.630 52.037 0.029 0.000 0.783 181 A CB 0.718 19.726 19.000 0.013 0.000 1.184 181 A HN 0.991 nan 8.150 nan 0.000 0.474 182 A N 3.233 126.135 122.820 0.136 0.000 2.318 182 A HA 0.791 5.112 4.320 0.001 0.000 0.324 182 A C -0.370 177.323 177.584 0.181 0.000 1.170 182 A CA -0.384 51.775 52.037 0.204 0.000 0.810 182 A CB 0.549 19.844 19.000 0.492 0.000 1.198 182 A HN 0.825 nan 8.150 nan 0.000 0.484 183 M N 1.729 121.419 119.600 0.151 0.000 2.383 183 M HA 0.511 4.991 4.480 0.001 0.000 0.325 183 M C 0.973 177.354 176.300 0.136 0.000 1.092 183 M CA 0.207 55.590 55.300 0.139 0.000 0.961 183 M CB 1.957 34.644 32.600 0.144 0.000 1.672 183 M HN 1.328 nan 8.290 nan 0.000 0.438 184 G N 3.186 112.055 108.800 0.115 0.000 2.356 184 G HA2 -0.226 3.735 3.960 0.001 0.000 0.296 184 G HA3 -0.226 3.735 3.960 0.001 0.000 0.296 184 G C -0.180 174.782 174.900 0.102 0.000 1.022 184 G CA 0.561 45.719 45.100 0.098 0.000 0.961 184 G HN 0.840 nan 8.290 nan 0.000 0.510 185 I N -2.184 118.451 120.570 0.110 0.000 2.797 185 I HA 0.826 4.997 4.170 0.001 0.000 0.310 185 I C 0.904 177.048 176.117 0.045 0.000 0.990 185 I CA -0.508 60.846 61.300 0.090 0.000 1.228 185 I CB 1.349 39.418 38.000 0.116 0.000 1.406 185 I HN 0.234 nan 8.210 nan 0.000 0.534 186 T N 0.347 114.906 114.554 0.009 0.000 2.816 186 T HA 0.247 4.598 4.350 0.001 0.000 0.282 186 T C 0.622 175.310 174.700 -0.020 0.000 0.993 186 T CA -0.301 61.797 62.100 -0.004 0.000 0.994 186 T CB 0.860 69.718 68.868 -0.016 0.000 1.025 186 T HN 0.731 nan 8.240 nan 0.000 0.529 187 N N 0.272 118.965 118.700 -0.011 0.000 2.309 187 N HA -0.035 4.705 4.740 0.001 0.000 0.182 187 N C 1.673 177.169 175.510 -0.024 0.000 1.018 187 N CA 0.889 53.933 53.050 -0.009 0.000 0.876 187 N CB -0.215 38.272 38.487 0.000 0.000 0.972 187 N HN 0.666 nan 8.380 nan 0.000 0.434 188 E N 0.708 120.885 120.200 -0.037 0.000 2.072 188 E HA -0.089 4.261 4.350 0.001 0.000 0.190 188 E C 1.583 178.139 176.600 -0.073 0.000 0.982 188 E CA 0.880 57.254 56.400 -0.044 0.000 0.803 188 E CB -0.097 29.570 29.700 -0.056 0.000 0.755 188 E HN 0.457 nan 8.360 nan 0.000 0.453 189 E N 0.417 120.528 120.200 -0.147 0.000 2.106 189 E HA -0.142 4.208 4.350 0.001 0.000 0.192 189 E C 2.025 178.314 176.600 -0.518 0.000 0.984 189 E CA 0.893 57.076 56.400 -0.362 0.000 0.806 189 E CB -0.160 29.303 29.700 -0.395 0.000 0.750 189 E HN 0.248 nan 8.360 nan 0.000 0.458 190 A N 1.694 124.381 122.820 -0.222 0.000 1.845 190 A HA -0.243 4.078 4.320 0.001 0.000 0.215 190 A C 2.188 179.780 177.584 0.013 0.000 1.195 190 A CA 1.306 53.304 52.037 -0.064 0.000 0.616 190 A CB -0.442 18.565 19.000 0.013 0.000 0.832 190 A HN 0.099 nan 8.150 nan 0.000 0.443 191 Q N -1.457 118.356 119.800 0.021 0.000 2.077 191 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 191 Q C 1.990 178.072 176.000 0.137 0.000 0.989 191 Q CA 2.060 57.904 55.803 0.068 0.000 0.853 191 Q CB -0.775 27.995 28.738 0.054 0.000 0.907 191 Q HN 0.839 nan 8.270 nan 0.000 0.418 192 Y N 0.583 120.872 120.300 -0.019 0.000 2.165 192 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 192 Y C 1.959 178.014 175.900 0.259 0.000 1.155 192 Y CA 1.215 59.350 58.100 0.058 0.000 1.164 192 Y CB -0.685 37.758 38.460 -0.030 0.000 0.978 192 Y HN 0.060 nan 8.280 nan 0.000 0.513 193 F N -0.880 119.050 119.950 -0.034 0.000 2.098 193 F HA -0.266 4.262 4.527 0.001 0.000 0.294 193 F C 2.501 178.311 175.800 0.016 0.000 1.107 193 F CA 0.906 58.850 58.000 -0.093 0.000 1.234 193 F CB -0.387 38.629 39.000 0.026 0.000 1.002 193 F HN 0.045 nan 8.300 nan 0.000 0.472 194 M N -0.115 119.616 119.600 0.219 0.000 2.108 194 M HA -0.226 4.254 4.480 0.001 0.000 0.261 194 M C 2.248 178.615 176.300 0.111 0.000 1.066 194 M CA 1.589 56.959 55.300 0.116 0.000 1.107 194 M CB -0.542 32.097 32.600 0.065 0.000 1.356 194 M HN 0.026 nan 8.290 nan 0.000 0.406 195 S N 0.225 115.987 115.700 0.103 0.000 2.353 195 S HA -0.193 4.278 4.470 0.001 0.000 0.222 195 S C 1.641 176.269 174.600 0.046 0.000 1.035 195 S CA 1.550 59.800 58.200 0.082 0.000 1.025 195 S CB -0.514 62.757 63.200 0.119 0.000 0.902 195 S HN 0.520 nan 8.310 nan 0.000 0.440 196 D N 0.373 120.771 120.400 -0.003 0.000 2.092 196 D HA -0.128 4.512 4.640 0.001 0.000 0.193 196 D C 1.763 177.969 176.300 -0.156 0.000 0.994 196 D CA 1.172 55.099 54.000 -0.122 0.000 0.828 196 D CB -0.199 40.440 40.800 -0.268 0.000 0.963 196 D HN 0.340 nan 8.370 nan 0.000 0.450 197 F N 1.431 121.269 119.950 -0.187 0.000 2.161 197 F HA -0.133 4.394 4.527 0.001 0.000 0.300 197 F C 2.647 178.375 175.800 -0.120 0.000 1.089 197 F CA 1.342 59.233 58.000 -0.182 0.000 1.282 197 F CB -0.103 38.775 39.000 -0.203 0.000 1.010 197 F HN 0.056 nan 8.300 nan 0.000 0.485 198 E N 0.198 120.458 120.200 0.099 0.000 2.046 198 E HA -0.199 4.152 4.350 0.001 0.000 0.190 198 E C 2.076 178.678 176.600 0.004 0.000 0.982 198 E CA 1.329 57.755 56.400 0.043 0.000 0.800 198 E CB -0.245 29.476 29.700 0.035 0.000 0.756 198 E HN 0.476 nan 8.360 nan 0.000 0.449 199 K N 0.859 121.252 120.400 -0.011 0.000 2.365 199 K HA -0.025 4.295 4.320 0.001 0.000 0.199 199 K C 1.844 178.411 176.600 -0.055 0.000 1.045 199 K CA 1.604 57.876 56.287 -0.025 0.000 0.962 199 K CB -0.079 32.412 32.500 -0.014 0.000 0.759 199 K HN 0.074 nan 8.250 nan 0.000 0.469 200 T N -3.858 110.642 114.554 -0.090 0.000 3.044 200 T HA 0.281 4.632 4.350 0.001 0.000 0.250 200 T C 1.541 176.187 174.700 -0.090 0.000 1.081 200 T CA 0.290 62.316 62.100 -0.123 0.000 1.040 200 T CB 0.361 69.098 68.868 -0.217 0.000 0.962 200 T HN 0.437 nan 8.240 nan 0.000 0.506 201 G N 0.983 109.750 108.800 -0.055 0.000 2.199 201 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 201 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 201 G C 1.240 176.132 174.900 -0.013 0.000 0.982 201 G CA 0.247 45.331 45.100 -0.027 0.000 0.632 201 G HN 1.078 nan 8.290 nan 0.000 0.529 202 A N -0.203 122.589 122.820 -0.045 0.000 2.024 202 A HA 0.239 4.559 4.320 0.001 0.000 0.220 202 A C 2.302 179.976 177.584 0.149 0.000 1.164 202 A CA 2.164 54.188 52.037 -0.022 0.000 0.643 202 A CB -0.225 18.631 19.000 -0.240 0.000 0.806 202 A HN 1.315 nan 8.150 nan 0.000 0.451 203 L N 0.262 121.600 121.223 0.191 0.000 2.191 203 L HA -0.150 4.191 4.340 0.001 0.000 0.212 203 L C 2.243 179.147 176.870 0.057 0.000 1.103 203 L CA 2.342 57.284 54.840 0.170 0.000 0.769 203 L CB -0.542 41.572 42.059 0.092 0.000 0.908 203 L HN 0.566 nan 8.230 nan 0.000 0.438 204 E N 1.444 121.669 120.200 0.042 0.000 2.171 204 E HA -0.263 4.087 4.350 0.001 0.000 0.197 204 E C 1.554 178.163 176.600 0.015 0.000 0.997 204 E CA 1.618 58.028 56.400 0.017 0.000 0.810 204 E CB 0.033 29.742 29.700 0.014 0.000 0.738 204 E HN 0.761 nan 8.360 nan 0.000 0.467 205 R N -0.655 119.867 120.500 0.036 0.000 2.613 205 R HA 0.584 4.925 4.340 0.001 0.000 0.361 205 R C 0.004 176.313 176.300 0.015 0.000 1.072 205 R CA 0.099 56.214 56.100 0.025 0.000 1.089 205 R CB 0.644 30.979 30.300 0.058 0.000 1.343 205 R HN 0.022 nan 8.270 nan 0.000 0.571 206 A N 0.561 123.392 122.820 0.020 0.000 2.454 206 A HA 0.672 4.993 4.320 0.001 0.000 0.302 206 A C -0.982 176.547 177.584 -0.091 0.000 1.079 206 A CA -0.742 51.297 52.037 0.003 0.000 0.731 206 A CB 2.210 21.273 19.000 0.106 0.000 1.299 206 A HN 0.066 nan 8.150 nan 0.000 0.413 207 V N 1.642 121.494 119.914 -0.103 0.000 2.378 207 V HA 0.444 4.565 4.120 0.001 0.000 0.288 207 V C -0.484 175.437 176.094 -0.290 0.000 1.016 207 V CA -0.529 61.640 62.300 -0.219 0.000 0.840 207 V CB 1.180 32.934 31.823 -0.117 0.000 0.994 207 V HN 0.611 nan 8.190 nan 0.000 0.431 208 V N 5.629 125.273 119.914 -0.450 0.000 2.370 208 V HA 0.500 4.621 4.120 0.001 0.000 0.283 208 V C -0.657 175.178 176.094 -0.431 0.000 1.023 208 V CA -0.348 61.725 62.300 -0.378 0.000 0.857 208 V CB 1.352 32.868 31.823 -0.512 0.000 0.985 208 V HN 0.680 nan 8.190 nan 0.000 0.443 209 F N 5.504 125.455 119.950 0.001 0.000 2.347 209 F HA 0.573 5.101 4.527 0.002 0.000 0.366 209 F C -0.004 175.834 175.800 0.063 0.000 1.107 209 F CA -0.472 57.536 58.000 0.014 0.000 1.058 209 F CB 1.234 40.236 39.000 0.002 0.000 1.236 209 F HN 0.200 nan 8.300 nan 0.000 0.456 210 L N 3.540 124.875 121.223 0.187 0.000 2.287 210 L HA 0.431 4.772 4.340 0.001 0.000 0.287 210 L C -0.568 176.393 176.870 0.153 0.000 1.022 210 L CA -0.681 54.270 54.840 0.185 0.000 0.814 210 L CB 1.659 43.806 42.059 0.146 0.000 1.217 210 L HN 0.514 nan 8.230 nan 0.000 0.420 211 N N 3.853 122.645 118.700 0.154 0.000 2.407 211 N HA 0.534 5.274 4.740 0.001 0.000 0.277 211 N C -1.089 174.484 175.510 0.107 0.000 0.995 211 N CA -0.478 52.641 53.050 0.115 0.000 0.903 211 N CB 1.125 39.675 38.487 0.105 0.000 1.218 211 N HN 0.459 nan 8.380 nan 0.000 0.487 212 L N 2.496 123.768 121.223 0.081 0.000 2.399 212 L HA 0.468 4.808 4.340 0.001 0.000 0.266 212 L C 1.632 178.537 176.870 0.060 0.000 1.114 212 L CA -0.731 54.149 54.840 0.067 0.000 0.804 212 L CB 1.073 43.162 42.059 0.050 0.000 1.146 212 L HN 0.704 nan 8.230 nan 0.000 0.451 213 A N 1.119 123.972 122.820 0.056 0.000 1.986 213 A HA -0.222 4.098 4.320 0.001 0.000 0.220 213 A C 1.572 179.181 177.584 0.041 0.000 1.171 213 A CA 2.192 54.260 52.037 0.052 0.000 0.640 213 A CB -0.562 18.468 19.000 0.049 0.000 0.811 213 A HN 0.929 nan 8.150 nan 0.000 0.451 214 D N 0.073 120.494 120.400 0.036 0.000 2.289 214 D HA 0.049 4.690 4.640 0.001 0.000 0.207 214 D C -0.155 176.163 176.300 0.030 0.000 0.966 214 D CA 0.298 54.316 54.000 0.030 0.000 0.868 214 D CB -0.091 40.724 40.800 0.025 0.000 0.943 214 D HN 0.354 nan 8.370 nan 0.000 0.514 215 D N 1.337 121.758 120.400 0.035 0.000 2.449 215 D HA 0.042 4.683 4.640 0.001 0.000 0.236 215 D C -2.176 174.144 176.300 0.034 0.000 1.149 215 D CA -0.933 53.088 54.000 0.035 0.000 0.878 215 D CB -0.005 40.820 40.800 0.042 0.000 1.198 215 D HN 0.005 nan 8.370 nan 0.000 0.446 216 P HA -0.041 nan 4.420 nan 0.000 0.264 216 P C 0.177 177.499 177.300 0.036 0.000 1.179 216 P CA 0.102 63.222 63.100 0.034 0.000 0.763 216 P CB 0.531 32.251 31.700 0.034 0.000 0.806 217 A N 3.363 126.205 122.820 0.037 0.000 1.978 217 A HA -0.171 4.149 4.320 0.001 0.000 0.220 217 A C 2.021 179.631 177.584 0.044 0.000 1.170 217 A CA 1.793 53.849 52.037 0.032 0.000 0.636 217 A CB -1.386 17.632 19.000 0.030 0.000 0.810 217 A HN 0.425 nan 8.150 nan 0.000 0.448 218 V N -0.151 119.802 119.914 0.065 0.000 2.407 218 V HA -0.260 3.860 4.120 0.001 0.000 0.248 218 V C 2.335 178.452 176.094 0.039 0.000 1.055 218 V CA 2.219 64.579 62.300 0.100 0.000 1.049 218 V CB -0.751 31.143 31.823 0.119 0.000 0.662 218 V HN 0.638 nan 8.190 nan 0.000 0.455 219 E N -0.361 119.849 120.200 0.017 0.000 2.204 219 E HA -0.207 4.143 4.350 0.001 0.000 0.194 219 E C 2.424 179.015 176.600 -0.015 0.000 0.989 219 E CA 0.695 57.085 56.400 -0.016 0.000 0.824 219 E CB -0.097 29.610 29.700 0.010 0.000 0.756 219 E HN 0.454 nan 8.360 nan 0.000 0.477 220 R N 1.203 121.714 120.500 0.017 0.000 2.092 220 R HA -0.106 4.235 4.340 0.001 0.000 0.231 220 R C 2.395 178.743 176.300 0.080 0.000 1.119 220 R CA 1.271 57.399 56.100 0.047 0.000 0.970 220 R CB -0.215 30.111 30.300 0.043 0.000 0.864 220 R HN 0.271 nan 8.270 nan 0.000 0.440 221 I N -1.123 119.471 120.570 0.040 0.000 3.059 221 I HA -0.029 4.142 4.170 0.001 0.000 0.270 221 I C 1.756 177.870 176.117 -0.005 0.000 1.238 221 I CA 0.541 61.938 61.300 0.162 0.000 1.478 221 I CB 0.031 38.117 38.000 0.143 0.000 1.097 221 I HN -0.008 nan 8.210 nan 0.000 0.455 222 V N -1.950 117.769 119.914 -0.326 0.000 3.052 222 V HA -0.016 4.105 4.120 0.001 0.000 0.254 222 V C 2.252 178.164 176.094 -0.304 0.000 1.100 222 V CA 1.414 63.354 62.300 -0.599 0.000 1.112 222 V CB -1.110 30.305 31.823 -0.680 0.000 0.738 222 V HN 0.353 nan 8.190 nan 0.000 0.469 223 T N 2.356 116.814 114.554 -0.160 0.000 2.597 223 T HA -0.118 4.233 4.350 0.001 0.000 0.267 223 T C 0.190 174.762 174.700 -0.213 0.000 1.053 223 T CA 2.742 64.755 62.100 -0.145 0.000 1.165 223 T CB -1.489 67.373 68.868 -0.010 0.000 0.863 223 T HN 0.600 nan 8.240 nan 0.000 0.427 224 P HA -0.056 nan 4.420 nan 0.000 0.220 224 P C 1.272 178.462 177.300 -0.184 0.000 1.148 224 P CA 1.215 64.219 63.100 -0.160 0.000 0.803 224 P CB -0.071 31.520 31.700 -0.183 0.000 0.782 225 R N -1.211 119.178 120.500 -0.186 0.000 2.090 225 R HA 0.102 4.443 4.340 0.001 0.000 0.228 225 R C 2.638 178.802 176.300 -0.226 0.000 1.110 225 R CA 0.954 56.960 56.100 -0.157 0.000 0.973 225 R CB -0.502 29.729 30.300 -0.116 0.000 0.869 225 R HN 0.149 nan 8.270 nan 0.000 0.440 226 M N 0.193 119.571 119.600 -0.369 0.000 2.132 226 M HA -0.074 4.407 4.480 0.001 0.000 0.263 226 M C 2.412 178.285 176.300 -0.712 0.000 1.065 226 M CA 1.475 56.457 55.300 -0.530 0.000 1.122 226 M CB -0.642 31.517 32.600 -0.733 0.000 1.365 226 M HN 0.201 nan 8.290 nan 0.000 0.411 227 A N 0.345 122.708 122.820 -0.762 0.000 1.873 227 A HA -0.122 4.199 4.320 0.001 0.000 0.215 227 A C 2.185 179.693 177.584 -0.126 0.000 1.186 227 A CA 1.252 53.016 52.037 -0.455 0.000 0.616 227 A CB -0.934 17.926 19.000 -0.234 0.000 0.823 227 A HN 0.462 nan 8.150 nan 0.000 0.442 228 L N -0.587 120.575 121.223 -0.102 0.000 2.201 228 L HA -0.140 4.201 4.340 0.001 0.000 0.212 228 L C 2.676 179.563 176.870 0.028 0.000 1.105 228 L CA 1.559 56.399 54.840 0.000 0.000 0.775 228 L CB -0.638 41.428 42.059 0.012 0.000 0.913 228 L HN 0.362 nan 8.230 nan 0.000 0.440 229 T N -0.329 114.211 114.554 -0.022 0.000 2.812 229 T HA -0.089 4.262 4.350 0.001 0.000 0.264 229 T C 2.042 176.788 174.700 0.076 0.000 1.042 229 T CA 1.174 63.284 62.100 0.016 0.000 1.140 229 T CB -0.137 68.715 68.868 -0.028 0.000 0.870 229 T HN 0.426 nan 8.240 nan 0.000 0.445 230 A N 1.505 124.368 122.820 0.070 0.000 1.933 230 A HA 0.153 4.474 4.320 0.001 0.000 0.218 230 A C 2.620 180.324 177.584 0.199 0.000 1.175 230 A CA 1.810 53.952 52.037 0.174 0.000 0.628 230 A CB -1.063 18.105 19.000 0.280 0.000 0.814 230 A HN 0.495 nan 8.150 nan 0.000 0.444 231 A N -0.039 122.864 122.820 0.139 0.000 1.902 231 A HA -0.180 4.141 4.320 0.001 0.000 0.217 231 A C 1.909 179.559 177.584 0.111 0.000 1.181 231 A CA 1.666 53.771 52.037 0.113 0.000 0.623 231 A CB -0.542 18.516 19.000 0.096 0.000 0.818 231 A HN 0.643 nan 8.150 nan 0.000 0.443 232 E N -1.712 118.555 120.200 0.111 0.000 2.106 232 E HA -0.196 4.155 4.350 0.001 0.000 0.192 232 E C 1.861 178.537 176.600 0.127 0.000 0.984 232 E CA 1.376 57.811 56.400 0.058 0.000 0.806 232 E CB -0.327 29.371 29.700 -0.003 0.000 0.750 232 E HN 0.812 nan 8.360 nan 0.000 0.458 233 Y N 1.525 121.865 120.300 0.066 0.000 2.145 233 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 233 Y C 1.876 177.861 175.900 0.142 0.000 1.145 233 Y CA 1.406 59.569 58.100 0.106 0.000 1.148 233 Y CB -0.189 38.324 38.460 0.087 0.000 0.981 233 Y HN -0.076 nan 8.280 nan 0.000 0.507 234 L N -0.243 121.001 121.223 0.034 0.000 2.056 234 L HA -0.155 4.186 4.340 0.001 0.000 0.207 234 L C 2.805 179.643 176.870 -0.053 0.000 1.078 234 L CA 1.111 55.901 54.840 -0.084 0.000 0.749 234 L CB -0.971 41.081 42.059 -0.011 0.000 0.901 234 L HN 0.344 nan 8.230 nan 0.000 0.433 235 A N -0.861 121.956 122.820 -0.005 0.000 1.873 235 A HA -0.262 4.059 4.320 0.001 0.000 0.215 235 A C 2.173 179.763 177.584 0.011 0.000 1.186 235 A CA 1.588 53.625 52.037 -0.000 0.000 0.616 235 A CB -0.744 18.279 19.000 0.039 0.000 0.823 235 A HN 0.435 nan 8.150 nan 0.000 0.442 236 Y N 0.338 120.561 120.300 -0.129 0.000 2.269 236 Y HA 0.068 4.620 4.550 0.002 0.000 0.294 236 Y C 2.021 177.816 175.900 -0.176 0.000 1.120 236 Y CA 1.651 59.664 58.100 -0.145 0.000 1.159 236 Y CB -0.052 38.319 38.460 -0.149 0.000 1.024 236 Y HN 0.424 nan 8.280 nan 0.000 0.532 237 E N -1.685 118.298 120.200 -0.361 0.000 2.442 237 E HA -0.044 4.307 4.350 0.001 0.000 0.195 237 E C 0.320 176.502 176.600 -0.696 0.000 1.030 237 E CA 0.510 56.564 56.400 -0.577 0.000 0.869 237 E CB 0.118 29.492 29.700 -0.542 0.000 0.857 237 E HN 0.582 nan 8.360 nan 0.000 0.505 238 H N -1.122 117.723 119.070 -0.374 0.000 2.767 238 H HA 0.239 4.795 4.556 0.001 0.000 0.260 238 H C 0.366 175.574 175.328 -0.200 0.000 1.172 238 H CA 0.208 56.095 56.048 -0.268 0.000 1.048 238 H CB 1.291 30.898 29.762 -0.257 0.000 1.697 238 H HN 0.142 nan 8.280 nan 0.000 0.606 239 G N 1.842 110.557 108.800 -0.141 0.000 2.395 239 G HA2 -0.324 3.637 3.960 0.001 0.000 0.292 239 G HA3 -0.324 3.637 3.960 0.001 0.000 0.292 239 G C -0.084 174.731 174.900 -0.143 0.000 0.953 239 G CA 0.572 45.590 45.100 -0.135 0.000 1.207 239 G HN 0.310 nan 8.290 nan 0.000 0.503 240 M N 0.264 119.786 119.600 -0.131 0.000 2.602 240 M HA 0.417 4.897 4.480 0.001 0.000 0.312 240 M C -0.228 175.977 176.300 -0.159 0.000 1.181 240 M CA -0.955 54.265 55.300 -0.134 0.000 0.910 240 M CB 1.916 34.477 32.600 -0.064 0.000 1.723 240 M HN 0.185 nan 8.290 nan 0.000 0.459 241 H N 1.480 120.594 119.070 0.074 0.000 2.652 241 H HA 0.459 5.015 4.556 0.001 0.000 0.298 241 H C -1.064 174.235 175.328 -0.048 0.000 1.076 241 H CA -0.231 55.882 56.048 0.107 0.000 1.360 241 H CB 0.879 30.790 29.762 0.248 0.000 1.421 241 H HN 0.292 nan 8.280 nan 0.000 0.464 242 V N 5.345 125.283 119.914 0.040 0.000 2.459 242 V HA 0.127 4.248 4.120 0.001 0.000 0.295 242 V C -0.124 175.933 176.094 -0.062 0.000 1.029 242 V CA -0.891 61.328 62.300 -0.134 0.000 0.874 242 V CB 2.232 34.029 31.823 -0.044 0.000 0.985 242 V HN 0.402 nan 8.190 nan 0.000 0.438 243 L N 6.629 127.747 121.223 -0.175 0.000 2.280 243 L HA 0.632 4.972 4.340 0.001 0.000 0.287 243 L C -0.432 176.457 176.870 0.031 0.000 1.023 243 L CA 0.075 54.925 54.840 0.017 0.000 0.819 243 L CB 1.506 43.654 42.059 0.148 0.000 1.212 243 L HN 0.454 nan 8.230 nan 0.000 0.420 244 V N 7.025 126.973 119.914 0.056 0.000 2.370 244 V HA 0.444 4.565 4.120 0.001 0.000 0.279 244 V C 0.211 176.311 176.094 0.011 0.000 1.029 244 V CA -0.383 61.944 62.300 0.044 0.000 0.870 244 V CB 1.221 33.074 31.823 0.049 0.000 0.984 244 V HN 0.590 nan 8.190 nan 0.000 0.451 245 I N 6.447 126.993 120.570 -0.039 0.000 2.355 245 I HA 0.452 4.623 4.170 0.001 0.000 0.288 245 I C -0.708 175.214 176.117 -0.325 0.000 0.999 245 I CA -0.360 60.844 61.300 -0.161 0.000 1.163 245 I CB 1.436 39.342 38.000 -0.158 0.000 1.316 245 I HN 0.392 nan 8.210 nan 0.000 0.454 246 L N 5.814 126.884 121.223 -0.255 0.000 2.316 246 L HA 0.520 4.860 4.340 0.001 0.000 0.280 246 L C -0.083 176.649 176.870 -0.231 0.000 1.006 246 L CA -0.331 54.362 54.840 -0.245 0.000 0.836 246 L CB 1.706 43.662 42.059 -0.171 0.000 1.221 246 L HN 0.488 nan 8.230 nan 0.000 0.418 247 T N 1.245 115.667 114.554 -0.220 0.000 2.906 247 T HA 0.555 4.905 4.350 0.001 0.000 0.302 247 T C -1.104 173.605 174.700 0.015 0.000 1.002 247 T CA -0.554 61.484 62.100 -0.103 0.000 0.988 247 T CB 0.604 69.442 68.868 -0.051 0.000 0.972 247 T HN 0.725 nan 8.240 nan 0.000 0.447 248 D N 4.222 124.635 120.400 0.021 0.000 2.566 248 D HA 0.408 5.048 4.640 0.001 0.000 0.254 248 D C 1.048 177.340 176.300 -0.014 0.000 1.090 248 D CA -0.969 52.999 54.000 -0.054 0.000 1.034 248 D CB 0.434 41.173 40.800 -0.102 0.000 1.434 248 D HN 0.240 nan 8.370 nan 0.000 0.509 249 I N 0.016 120.548 120.570 -0.063 0.000 2.500 249 I HA -0.127 4.044 4.170 0.001 0.000 0.252 249 I C 1.969 178.145 176.117 0.098 0.000 1.142 249 I CA 1.013 62.319 61.300 0.010 0.000 1.451 249 I CB -1.600 36.355 38.000 -0.076 0.000 1.093 249 I HN 0.467 nan 8.210 nan 0.000 0.430 250 T N 1.583 116.152 114.554 0.026 0.000 2.720 250 T HA -0.157 4.193 4.350 0.001 0.000 0.268 250 T C 1.726 176.492 174.700 0.110 0.000 1.037 250 T CA 1.557 63.684 62.100 0.044 0.000 1.144 250 T CB -0.259 68.617 68.868 0.012 0.000 0.864 250 T HN 0.249 nan 8.240 nan 0.000 0.444 251 N N 0.320 119.089 118.700 0.115 0.000 2.188 251 N HA -0.032 4.708 4.740 0.001 0.000 0.184 251 N C 1.439 177.028 175.510 0.131 0.000 1.018 251 N CA 0.700 53.826 53.050 0.127 0.000 0.858 251 N CB -0.515 38.045 38.487 0.121 0.000 0.989 251 N HN 0.510 nan 8.380 nan 0.000 0.426 252 Y N 1.356 121.686 120.300 0.050 0.000 2.145 252 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 252 Y C 2.200 178.143 175.900 0.073 0.000 1.145 252 Y CA 1.792 59.926 58.100 0.056 0.000 1.148 252 Y CB -0.495 37.993 38.460 0.045 0.000 0.981 252 Y HN 0.068 nan 8.280 nan 0.000 0.507 253 A N -0.150 122.741 122.820 0.119 0.000 1.972 253 A HA -0.202 4.119 4.320 0.001 0.000 0.219 253 A C 2.056 179.732 177.584 0.154 0.000 1.169 253 A CA 1.827 53.888 52.037 0.040 0.000 0.635 253 A CB -0.758 18.182 19.000 -0.101 0.000 0.810 253 A HN 0.543 nan 8.150 nan 0.000 0.446 254 E N 0.168 120.469 120.200 0.168 0.000 2.110 254 E HA -0.041 4.309 4.350 0.001 0.000 0.193 254 E C 1.999 178.612 176.600 0.022 0.000 0.988 254 E CA 1.348 57.837 56.400 0.147 0.000 0.804 254 E CB -0.395 29.373 29.700 0.114 0.000 0.745 254 E HN 0.500 nan 8.360 nan 0.000 0.458 255 A N 0.120 122.914 122.820 -0.044 0.000 1.969 255 A HA -0.084 4.236 4.320 0.001 0.000 0.218 255 A C 2.195 179.726 177.584 -0.087 0.000 1.169 255 A CA 1.013 53.003 52.037 -0.079 0.000 0.635 255 A CB -0.527 18.398 19.000 -0.125 0.000 0.810 255 A HN 0.320 nan 8.150 nan 0.000 0.445 256 L N -1.464 119.676 121.223 -0.138 0.000 2.156 256 L HA -0.146 4.195 4.340 0.001 0.000 0.208 256 L C 2.611 179.460 176.870 -0.035 0.000 1.095 256 L CA 1.195 55.987 54.840 -0.081 0.000 0.770 256 L CB -0.417 41.561 42.059 -0.135 0.000 0.914 256 L HN 0.373 nan 8.230 nan 0.000 0.439 257 R N 0.421 120.909 120.500 -0.019 0.000 2.189 257 R HA -0.205 4.136 4.340 0.001 0.000 0.252 257 R C 0.453 176.703 176.300 -0.083 0.000 1.134 257 R CA 1.554 57.595 56.100 -0.100 0.000 0.954 257 R CB -0.027 30.177 30.300 -0.161 0.000 0.890 257 R HN 0.191 nan 8.270 nan 0.000 0.443 258 Q N -1.703 118.072 119.800 -0.043 0.000 2.414 258 Q HA 0.185 4.526 4.340 0.001 0.000 0.256 258 Q C -0.579 175.435 176.000 0.024 0.000 0.974 258 Q CA -0.159 55.635 55.803 -0.014 0.000 0.723 258 Q CB 1.731 30.450 28.738 -0.033 0.000 1.281 258 Q HN 0.225 nan 8.270 nan 0.000 0.470 259 M N 0.733 120.372 119.600 0.065 0.000 2.777 259 M HA 0.341 4.821 4.480 0.001 0.000 0.244 259 M C 0.738 177.097 176.300 0.098 0.000 1.457 259 M CA 0.858 56.213 55.300 0.091 0.000 1.174 259 M CB 0.552 33.231 32.600 0.132 0.000 1.321 259 M HN 0.527 nan 8.290 nan 0.000 0.546 271 G N 0.941 109.662 108.800 -0.132 0.000 2.945 271 G HA2 0.324 4.285 3.960 0.001 0.000 0.156 271 G HA3 0.324 4.285 3.960 0.001 0.000 0.156 271 G C -1.016 173.673 174.900 -0.352 0.000 1.375 271 G CA -0.277 44.713 45.100 -0.184 0.000 1.039 271 G HN 0.200 nan 8.290 nan 0.000 0.586 272 Y N 1.132 121.390 120.300 -0.071 0.000 2.419 272 Y HA 0.439 4.990 4.550 0.002 0.000 0.328 272 Y C -1.462 174.307 175.900 -0.217 0.000 1.162 272 Y CA -1.982 56.026 58.100 -0.155 0.000 1.174 272 Y CB 0.765 39.115 38.460 -0.184 0.000 1.228 272 Y HN 0.248 nan 8.280 nan 0.000 0.473 273 P HA 0.020 nan 4.420 nan 0.000 0.267 273 P C 0.711 177.800 177.300 -0.353 0.000 1.200 273 P CA 0.164 63.098 63.100 -0.277 0.000 0.772 273 P CB 1.015 32.423 31.700 -0.486 0.000 0.855 274 G N 1.784 110.500 108.800 -0.140 0.000 2.462 274 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 274 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 274 G C 1.172 176.035 174.900 -0.061 0.000 1.121 274 G CA 0.671 45.747 45.100 -0.039 0.000 0.758 274 G HN 0.733 nan 8.290 nan 0.000 0.559 275 Y N -1.204 119.075 120.300 -0.036 0.000 2.583 275 Y HA 0.315 4.865 4.550 0.000 0.000 0.293 275 Y C 2.370 178.230 175.900 -0.066 0.000 1.157 275 Y CA 0.601 58.692 58.100 -0.016 0.000 1.315 275 Y CB -0.248 38.213 38.460 0.002 0.000 1.021 275 Y HN 0.169 nan 8.280 nan 0.000 0.536 276 M N 0.019 119.297 119.600 -0.537 0.000 2.108 276 M HA -0.241 4.239 4.480 0.001 0.000 0.261 276 M C 1.271 177.457 176.300 -0.189 0.000 1.066 276 M CA 2.037 57.088 55.300 -0.414 0.000 1.107 276 M CB -0.316 31.943 32.600 -0.569 0.000 1.356 276 M HN 0.382 nan 8.290 nan 0.000 0.406 277 Y N 0.138 120.468 120.300 0.051 0.000 2.181 277 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 277 Y C 2.618 178.559 175.900 0.068 0.000 1.146 277 Y CA 1.910 60.057 58.100 0.079 0.000 1.164 277 Y CB -1.630 36.874 38.460 0.073 0.000 0.982 277 Y HN 0.275 nan 8.280 nan 0.000 0.515 278 T N -0.552 114.121 114.554 0.199 0.000 2.857 278 T HA -0.171 4.179 4.350 0.001 0.000 0.266 278 T C 1.498 176.223 174.700 0.043 0.000 1.048 278 T CA 1.543 63.707 62.100 0.106 0.000 1.139 278 T CB -0.472 68.468 68.868 0.119 0.000 0.874 278 T HN 0.379 nan 8.240 nan 0.000 0.455 279 D N 0.891 121.363 120.400 0.120 0.000 2.104 279 D HA -0.098 4.542 4.640 0.001 0.000 0.194 279 D C 1.981 178.304 176.300 0.038 0.000 0.994 279 D CA 0.780 54.863 54.000 0.138 0.000 0.830 279 D CB -0.239 40.735 40.800 0.290 0.000 0.959 279 D HN 0.089 nan 8.370 nan 0.000 0.452 280 L N 0.454 121.700 121.223 0.039 0.000 2.127 280 L HA -0.066 4.274 4.340 0.001 0.000 0.211 280 L C 2.462 178.995 176.870 -0.561 0.000 1.089 280 L CA 1.526 56.339 54.840 -0.044 0.000 0.757 280 L CB -1.546 40.633 42.059 0.199 0.000 0.899 280 L HN 0.168 nan 8.230 nan 0.000 0.434 281 A N -0.220 122.178 122.820 -0.703 0.000 2.015 281 A HA -0.180 4.141 4.320 0.001 0.000 0.219 281 A C 2.248 179.375 177.584 -0.761 0.000 1.163 281 A CA 1.871 53.135 52.037 -1.288 0.000 0.646 281 A CB -0.708 17.952 19.000 -0.567 0.000 0.806 281 A HN 0.552 nan 8.150 nan 0.000 0.448 282 T N -2.271 112.053 114.554 -0.383 0.000 3.072 282 T HA 0.091 4.441 4.350 0.001 0.000 0.266 282 T C 1.582 176.154 174.700 -0.213 0.000 1.127 282 T CA 1.215 63.186 62.100 -0.216 0.000 1.107 282 T CB -0.310 68.514 68.868 -0.074 0.000 0.910 282 T HN 0.340 nan 8.240 nan 0.000 0.513 283 L N -0.365 120.673 121.223 -0.307 0.000 2.262 283 L HA 0.203 4.544 4.340 0.001 0.000 0.197 283 L C 2.446 179.175 176.870 -0.235 0.000 1.073 283 L CA 0.566 55.284 54.840 -0.204 0.000 0.800 283 L CB -0.522 41.458 42.059 -0.132 0.000 0.987 283 L HN 0.334 nan 8.230 nan 0.000 0.470 284 Y N -0.585 119.425 120.300 -0.483 0.000 2.632 284 Y HA 0.011 4.561 4.550 -0.000 0.000 0.301 284 Y C 2.117 177.828 175.900 -0.315 0.000 1.172 284 Y CA 0.155 57.906 58.100 -0.581 0.000 1.328 284 Y CB -0.824 36.968 38.460 -1.113 0.000 1.016 284 Y HN 0.172 nan 8.280 nan 0.000 0.529 285 E N 2.181 122.255 120.200 -0.211 0.000 2.385 285 E HA -0.028 4.323 4.350 0.001 0.000 0.194 285 E C 0.168 176.601 176.600 -0.279 0.000 1.013 285 E CA 0.134 56.428 56.400 -0.176 0.000 0.866 285 E CB 0.078 29.666 29.700 -0.186 0.000 0.832 285 E HN 0.561 nan 8.360 nan 0.000 0.500 286 R N 0.823 121.195 120.500 -0.214 0.000 3.657 286 R HA 0.443 4.784 4.340 0.001 0.000 0.220 286 R C -0.461 175.722 176.300 -0.195 0.000 1.548 286 R CA 0.035 56.011 56.100 -0.207 0.000 1.465 286 R CB 0.696 31.018 30.300 0.038 0.000 1.330 286 R HN 0.003 nan 8.270 nan 0.000 0.707 287 A N 0.292 122.787 122.820 -0.541 0.000 2.604 287 A HA 0.840 5.161 4.320 0.001 0.000 0.295 287 A C -0.515 176.886 177.584 -0.305 0.000 1.067 287 A CA -0.287 51.629 52.037 -0.203 0.000 0.683 287 A CB 1.911 20.882 19.000 -0.049 0.000 1.281 287 A HN 0.571 nan 8.150 nan 0.000 0.407 288 G N -0.298 108.545 108.800 0.073 0.000 2.353 288 G HA2 0.453 4.414 3.960 0.001 0.000 0.424 288 G HA3 0.453 4.414 3.960 0.001 0.000 0.424 288 G C -1.054 174.027 174.900 0.303 0.000 1.320 288 G CA -0.594 44.592 45.100 0.143 0.000 0.995 288 G HN 1.112 nan 8.290 nan 0.000 0.580 289 I N 1.043 121.749 120.570 0.228 0.000 2.634 289 I HA 0.371 4.541 4.170 0.001 0.000 0.284 289 I C 1.518 177.761 176.117 0.210 0.000 1.124 289 I CA -0.311 61.115 61.300 0.210 0.000 1.417 289 I CB 0.633 38.727 38.000 0.157 0.000 1.396 289 I HN 0.806 nan 8.210 nan 0.000 0.571 290 V N 3.722 123.723 119.914 0.145 0.000 2.997 290 V HA 0.440 4.560 4.120 0.001 0.000 0.311 290 V C 0.412 176.558 176.094 0.087 0.000 1.066 290 V CA -1.276 61.054 62.300 0.050 0.000 1.039 290 V CB 0.651 32.496 31.823 0.036 0.000 1.081 290 V HN 0.643 nan 8.190 nan 0.000 0.467 291 K N 1.376 121.802 120.400 0.045 0.000 2.484 291 K HA 0.396 4.717 4.320 0.001 0.000 0.280 291 K C 1.179 177.889 176.600 0.183 0.000 1.013 291 K CA 1.032 57.385 56.287 0.110 0.000 1.029 291 K CB 0.186 32.732 32.500 0.076 0.000 0.902 291 K HN 1.429 nan 8.250 nan 0.000 0.481 292 G N 1.793 110.659 108.800 0.110 0.000 2.234 292 G HA2 -0.296 3.665 3.960 0.001 0.000 0.235 292 G HA3 -0.296 3.665 3.960 0.001 0.000 0.235 292 G C 0.571 175.508 174.900 0.063 0.000 0.997 292 G CA 0.077 45.221 45.100 0.074 0.000 0.623 292 G HN 1.169 nan 8.290 nan 0.000 0.514 293 A N -1.121 121.749 122.820 0.084 0.000 2.798 293 A HA -0.210 4.111 4.320 0.001 0.000 0.282 293 A C 1.544 179.179 177.584 0.085 0.000 1.464 293 A CA 2.563 54.657 52.037 0.095 0.000 0.844 293 A CB -1.361 17.692 19.000 0.088 0.000 1.006 293 A HN 1.031 nan 8.150 nan 0.000 0.577 294 K N -0.770 119.652 120.400 0.035 0.000 2.372 294 K HA 0.379 4.700 4.320 0.001 0.000 0.200 294 K C 0.879 177.382 176.600 -0.163 0.000 1.022 294 K CA 0.966 57.234 56.287 -0.031 0.000 1.125 294 K CB 0.465 32.937 32.500 -0.048 0.000 0.855 294 K HN 1.078 nan 8.250 nan 0.000 0.524 295 G N 0.211 108.954 108.800 -0.094 0.000 2.645 295 G HA2 0.537 4.497 3.960 0.001 0.000 0.292 295 G HA3 0.537 4.497 3.960 0.001 0.000 0.292 295 G C -1.312 173.647 174.900 0.099 0.000 1.415 295 G CA -0.435 44.563 45.100 -0.170 0.000 0.785 295 G HN 0.073 nan 8.290 nan 0.000 0.483 296 S N -2.271 113.536 115.700 0.178 0.000 2.633 296 S HA 0.609 5.080 4.470 0.001 0.000 0.271 296 S C -1.780 172.956 174.600 0.226 0.000 1.112 296 S CA -0.686 57.670 58.200 0.260 0.000 0.828 296 S CB 1.459 64.872 63.200 0.355 0.000 1.086 296 S HN 1.309 nan 8.310 nan 0.000 0.461 297 V N 1.617 121.679 119.914 0.247 0.000 2.444 297 V HA 0.715 4.836 4.120 0.001 0.000 0.294 297 V C -0.377 175.827 176.094 0.183 0.000 1.022 297 V CA -0.272 62.158 62.300 0.217 0.000 0.850 297 V CB 1.569 33.568 31.823 0.294 0.000 0.992 297 V HN 1.034 nan 8.190 nan 0.000 0.426 298 T N 5.019 119.660 114.554 0.145 0.000 2.829 298 T HA 0.526 4.877 4.350 0.001 0.000 0.280 298 T C -0.628 174.136 174.700 0.106 0.000 0.999 298 T CA -0.558 61.615 62.100 0.122 0.000 0.983 298 T CB 1.623 70.566 68.868 0.125 0.000 0.968 298 T HN 0.659 nan 8.240 nan 0.000 0.446 299 Q N 1.944 121.805 119.800 0.102 0.000 2.312 299 Q HA 0.585 4.926 4.340 0.001 0.000 0.263 299 Q C -0.804 175.236 176.000 0.065 0.000 0.995 299 Q CA -0.656 55.203 55.803 0.094 0.000 0.853 299 Q CB 2.397 31.226 28.738 0.152 0.000 1.300 299 Q HN 0.582 nan 8.270 nan 0.000 0.448 300 I N 4.319 124.901 120.570 0.021 0.000 2.698 300 I HA 0.264 4.435 4.170 0.001 0.000 0.276 300 I C -2.362 173.702 176.117 -0.088 0.000 1.166 300 I CA -1.850 59.445 61.300 -0.009 0.000 1.101 300 I CB 1.422 39.433 38.000 0.019 0.000 1.305 300 I HN 0.249 nan 8.210 nan 0.000 0.526 301 P HA 0.352 nan 4.420 nan 0.000 0.286 301 P C -0.671 176.485 177.300 -0.240 0.000 1.261 301 P CA -0.447 62.474 63.100 -0.299 0.000 0.821 301 P CB 2.027 33.323 31.700 -0.672 0.000 1.013 302 I N 3.064 123.500 120.570 -0.224 0.000 2.331 302 I HA 0.230 4.400 4.170 0.001 0.000 0.292 302 I C 0.384 176.346 176.117 -0.258 0.000 0.998 302 I CA -0.197 60.972 61.300 -0.218 0.000 1.267 302 I CB 0.475 38.337 38.000 -0.229 0.000 1.386 302 I HN 0.139 nan 8.210 nan 0.000 0.476 303 L N 6.393 127.461 121.223 -0.258 0.000 2.366 303 L HA 0.449 4.790 4.340 0.001 0.000 0.266 303 L C -0.138 176.457 176.870 -0.458 0.000 1.010 303 L CA -0.507 54.169 54.840 -0.272 0.000 0.879 303 L CB 0.751 42.736 42.059 -0.122 0.000 1.228 303 L HN 0.625 nan 8.230 nan 0.000 0.439 304 S N 2.661 118.122 115.700 -0.398 0.000 2.462 304 S HA 0.662 5.132 4.470 0.001 0.000 0.294 304 S C -0.073 174.362 174.600 -0.275 0.000 1.144 304 S CA -0.938 57.030 58.200 -0.386 0.000 1.088 304 S CB 1.740 64.736 63.200 -0.340 0.000 1.009 304 S HN 0.343 nan 8.310 nan 0.000 0.484 305 M N 2.912 122.341 119.600 -0.286 0.000 2.211 305 M HA 0.378 4.859 4.480 0.001 0.000 0.356 305 M C -2.441 173.821 176.300 -0.064 0.000 1.216 305 M CA -2.443 52.765 55.300 -0.153 0.000 1.134 305 M CB -0.152 32.369 32.600 -0.131 0.000 1.564 305 M HN 0.438 nan 8.290 nan 0.000 0.463 306 P HA 0.067 nan 4.420 nan 0.000 0.266 306 P C 0.852 178.142 177.300 -0.017 0.000 1.195 306 P CA 0.212 63.310 63.100 -0.004 0.000 0.768 306 P CB 0.451 32.201 31.700 0.083 0.000 0.838 307 G N 0.942 109.707 108.800 -0.057 0.000 2.813 307 G HA2 -0.017 3.943 3.960 0.001 0.000 0.209 307 G HA3 -0.017 3.943 3.960 0.001 0.000 0.209 307 G C -0.131 174.757 174.900 -0.020 0.000 1.150 307 G CA 0.383 45.461 45.100 -0.037 0.000 0.785 307 G HN 0.517 nan 8.290 nan 0.000 0.535 308 D N -1.191 119.199 120.400 -0.015 0.000 2.890 308 D HA 0.254 4.895 4.640 0.001 0.000 0.233 308 D C -0.284 176.070 176.300 0.090 0.000 1.306 308 D CA -0.634 53.385 54.000 0.031 0.000 0.929 308 D CB 1.626 42.442 40.800 0.027 0.000 1.512 308 D HN -0.164 nan 8.370 nan 0.000 0.568 309 D N 2.248 122.698 120.400 0.083 0.000 2.137 309 D HA -0.006 4.635 4.640 0.001 0.000 0.202 309 D C 2.106 178.460 176.300 0.089 0.000 0.970 309 D CA 1.055 55.114 54.000 0.098 0.000 0.837 309 D CB 0.001 40.848 40.800 0.079 0.000 0.981 309 D HN 0.684 nan 8.370 nan 0.000 0.475 310 I N -0.265 120.347 120.570 0.070 0.000 2.113 310 I HA -0.322 3.848 4.170 0.001 0.000 0.242 310 I C 2.125 178.267 176.117 0.041 0.000 1.064 310 I CA 2.107 63.436 61.300 0.048 0.000 1.320 310 I CB -1.163 36.861 38.000 0.041 0.000 1.028 310 I HN 0.024 nan 8.210 nan 0.000 0.406 311 T N -2.046 112.561 114.554 0.088 0.000 2.983 311 T HA 0.023 4.373 4.350 0.001 0.000 0.250 311 T C 0.577 175.252 174.700 -0.043 0.000 1.037 311 T CA 0.456 62.585 62.100 0.048 0.000 1.142 311 T CB -0.581 68.375 68.868 0.147 0.000 0.876 311 T HN 0.486 nan 8.240 nan 0.000 0.455 312 H N 2.596 121.677 119.070 0.018 0.000 2.486 312 H HA 0.516 5.073 4.556 0.001 0.000 0.239 312 H C -2.806 172.572 175.328 0.083 0.000 1.480 312 H CA -2.592 53.484 56.048 0.046 0.000 1.324 312 H CB 0.185 29.982 29.762 0.058 0.000 1.486 312 H HN 0.310 nan 8.280 nan 0.000 0.544 313 P HA -0.069 nan 4.420 nan 0.000 0.266 313 P C 0.101 177.593 177.300 0.319 0.000 1.193 313 P CA 0.273 63.481 63.100 0.179 0.000 0.770 313 P CB 0.872 32.622 31.700 0.084 0.000 0.836 314 I N 4.760 125.474 120.570 0.239 0.000 2.322 314 I HA 0.174 4.345 4.170 0.001 0.000 0.292 314 I C -1.453 174.769 176.117 0.175 0.000 1.060 314 I CA -1.880 59.532 61.300 0.186 0.000 1.309 314 I CB 0.567 38.642 38.000 0.126 0.000 1.415 314 I HN 0.230 nan 8.210 nan 0.000 0.492 315 P HA 0.088 nan 4.420 nan 0.000 0.277 315 P C -0.897 176.398 177.300 -0.009 0.000 1.240 315 P CA -0.366 62.600 63.100 -0.223 0.000 0.798 315 P CB 1.126 32.325 31.700 -0.836 0.000 0.979 316 D N 1.888 122.347 120.400 0.098 0.000 2.422 316 D HA 0.130 4.771 4.640 0.001 0.000 0.227 316 D C 0.349 176.761 176.300 0.188 0.000 1.190 316 D CA -0.137 53.958 54.000 0.159 0.000 0.905 316 D CB -0.384 40.517 40.800 0.168 0.000 1.034 316 D HN 0.223 nan 8.370 nan 0.000 0.507 317 L N 2.829 124.145 121.223 0.155 0.000 2.872 317 L HA 0.074 4.414 4.340 0.001 0.000 0.245 317 L C 1.985 178.962 176.870 0.178 0.000 1.211 317 L CA -0.135 54.821 54.840 0.194 0.000 1.013 317 L CB -0.055 42.105 42.059 0.168 0.000 1.326 317 L HN 0.322 nan 8.230 nan 0.000 0.525 318 S N -0.655 115.110 115.700 0.109 0.000 2.469 318 S HA -0.119 4.351 4.470 0.001 0.000 0.238 318 S C 2.025 176.599 174.600 -0.043 0.000 0.998 318 S CA 0.950 59.166 58.200 0.026 0.000 0.957 318 S CB -0.463 62.727 63.200 -0.016 0.000 0.764 318 S HN 0.477 nan 8.310 nan 0.000 0.514 319 G N -0.221 108.562 108.800 -0.028 0.000 2.448 319 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 319 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 319 G C 1.104 175.518 174.900 -0.810 0.000 1.127 319 G CA 0.550 45.500 45.100 -0.249 0.000 0.766 319 G HN 0.632 nan 8.290 nan 0.000 0.552 320 Y N 0.229 120.244 120.300 -0.474 0.000 2.561 320 Y HA 0.303 4.855 4.550 0.003 0.000 0.291 320 Y C 1.064 176.801 175.900 -0.272 0.000 1.141 320 Y CA -0.050 57.799 58.100 -0.418 0.000 1.303 320 Y CB 0.339 38.757 38.460 -0.069 0.000 1.015 320 Y HN 0.022 nan 8.280 nan 0.000 0.547 321 I N 1.225 121.758 120.570 -0.061 0.000 2.316 321 I HA 0.085 4.256 4.170 0.001 0.000 0.286 321 I C 0.659 176.713 176.117 -0.105 0.000 1.107 321 I CA 0.128 61.395 61.300 -0.055 0.000 1.219 321 I CB 0.355 38.317 38.000 -0.064 0.000 1.455 321 I HN 0.079 nan 8.210 nan 0.000 0.498 322 T N -0.846 113.645 114.554 -0.106 0.000 3.016 322 T HA 0.236 4.587 4.350 0.001 0.000 0.271 322 T C 0.871 175.535 174.700 -0.060 0.000 0.968 322 T CA -0.108 61.932 62.100 -0.100 0.000 0.891 322 T CB 0.182 68.968 68.868 -0.137 0.000 1.149 322 T HN 0.416 nan 8.240 nan 0.000 0.524 323 E N 0.834 121.012 120.200 -0.038 0.000 2.693 323 E HA 0.520 4.870 4.350 0.001 0.000 0.214 323 E C 0.752 177.347 176.600 -0.009 0.000 0.990 323 E CA -0.213 56.176 56.400 -0.018 0.000 1.047 323 E CB 1.072 30.770 29.700 -0.002 0.000 1.039 323 E HN 0.674 nan 8.360 nan 0.000 0.475 324 G N 1.799 110.587 108.800 -0.019 0.000 2.447 324 G HA2 -0.069 3.892 3.960 0.001 0.000 0.220 324 G HA3 -0.069 3.892 3.960 0.001 0.000 0.220 324 G C -1.408 173.490 174.900 -0.003 0.000 1.261 324 G CA -0.430 44.662 45.100 -0.014 0.000 1.000 324 G HN 0.113 nan 8.290 nan 0.000 0.515 325 Q N -1.229 118.579 119.800 0.013 0.000 2.776 325 Q HA 0.554 4.895 4.340 0.001 0.000 0.289 325 Q C -1.745 174.297 176.000 0.070 0.000 0.912 325 Q CA -0.926 54.900 55.803 0.038 0.000 0.789 325 Q CB 0.979 29.722 28.738 0.009 0.000 1.498 325 Q HN 1.142 nan 8.270 nan 0.000 0.408 326 I N 1.907 122.538 120.570 0.101 0.000 2.330 326 I HA 0.348 4.518 4.170 0.001 0.000 0.289 326 I C -0.118 176.091 176.117 0.152 0.000 1.001 326 I CA -0.920 60.450 61.300 0.116 0.000 1.193 326 I CB 1.335 39.396 38.000 0.102 0.000 1.345 326 I HN 0.433 nan 8.210 nan 0.000 0.461 327 V N 7.431 127.438 119.914 0.154 0.000 2.385 327 V HA 0.259 4.379 4.120 0.001 0.000 0.269 327 V C 0.383 176.571 176.094 0.157 0.000 1.043 327 V CA -0.683 61.729 62.300 0.187 0.000 0.906 327 V CB 1.674 33.598 31.823 0.168 0.000 0.995 327 V HN 0.395 nan 8.190 nan 0.000 0.467 328 V N 4.984 124.989 119.914 0.153 0.000 2.432 328 V HA 0.641 4.762 4.120 0.001 0.000 0.271 328 V C 0.604 176.768 176.094 0.117 0.000 1.046 328 V CA -0.194 62.175 62.300 0.116 0.000 0.945 328 V CB 1.210 33.097 31.823 0.107 0.000 0.992 328 V HN 0.974 nan 8.190 nan 0.000 0.471 329 A N 5.036 127.924 122.820 0.113 0.000 2.330 329 A HA 0.595 4.916 4.320 0.001 0.000 0.327 329 A C 1.004 178.658 177.584 0.116 0.000 1.155 329 A CA -0.682 51.424 52.037 0.115 0.000 0.803 329 A CB 0.910 19.983 19.000 0.121 0.000 1.208 329 A HN 0.848 nan 8.150 nan 0.000 0.477 330 R N 0.845 121.408 120.500 0.105 0.000 2.096 330 R HA -0.168 4.173 4.340 0.001 0.000 0.235 330 R C 1.828 178.208 176.300 0.133 0.000 1.127 330 R CA 1.782 57.955 56.100 0.122 0.000 0.968 330 R CB -0.061 30.294 30.300 0.092 0.000 0.861 330 R HN 0.972 nan 8.270 nan 0.000 0.440 331 E N 1.297 121.560 120.200 0.104 0.000 2.049 331 E HA -0.233 4.117 4.350 0.001 0.000 0.198 331 E C 1.925 178.583 176.600 0.096 0.000 1.007 331 E CA 1.364 57.817 56.400 0.088 0.000 0.809 331 E CB -0.073 29.673 29.700 0.077 0.000 0.749 331 E HN 0.303 nan 8.360 nan 0.000 0.450 332 L N -0.331 120.962 121.223 0.118 0.000 2.093 332 L HA -0.158 4.183 4.340 0.001 0.000 0.208 332 L C 2.727 179.669 176.870 0.120 0.000 1.085 332 L CA 1.383 56.291 54.840 0.113 0.000 0.755 332 L CB -0.576 41.554 42.059 0.119 0.000 0.904 332 L HN 0.297 nan 8.230 nan 0.000 0.435 333 H N 0.578 119.679 119.070 0.051 0.000 2.353 333 H HA -0.106 4.451 4.556 0.001 0.000 0.300 333 H C 2.397 177.745 175.328 0.034 0.000 1.090 333 H CA 1.640 57.717 56.048 0.047 0.000 1.327 333 H CB 0.128 29.916 29.762 0.044 0.000 1.383 333 H HN 0.057 nan 8.280 nan 0.000 0.508 334 R N 0.134 120.650 120.500 0.026 0.000 2.120 334 R HA -0.046 4.295 4.340 0.001 0.000 0.234 334 R C 1.854 178.122 176.300 -0.052 0.000 1.123 334 R CA 1.377 57.456 56.100 -0.034 0.000 0.975 334 R CB 0.050 30.367 30.300 0.028 0.000 0.866 334 R HN 0.301 nan 8.270 nan 0.000 0.446 335 K N -0.538 119.851 120.400 -0.018 0.000 2.487 335 K HA 0.061 4.382 4.320 0.001 0.000 0.192 335 K C 0.671 177.251 176.600 -0.034 0.000 1.027 335 K CA 0.574 56.853 56.287 -0.012 0.000 1.054 335 K CB 0.634 33.146 32.500 0.020 0.000 0.824 335 K HN 0.374 nan 8.250 nan 0.000 0.510 336 G N 1.879 110.632 108.800 -0.080 0.000 2.137 336 G HA2 -0.252 3.708 3.960 0.001 0.000 0.237 336 G HA3 -0.252 3.708 3.960 0.001 0.000 0.237 336 G C 0.007 174.898 174.900 -0.016 0.000 1.002 336 G CA -0.234 44.815 45.100 -0.084 0.000 0.702 336 G HN 0.236 nan 8.290 nan 0.000 0.515 337 I N 0.162 120.744 120.570 0.020 0.000 2.353 337 I HA 0.550 4.721 4.170 0.001 0.000 0.293 337 I C -0.046 176.146 176.117 0.124 0.000 0.992 337 I CA -1.163 60.171 61.300 0.056 0.000 1.268 337 I CB 1.287 39.308 38.000 0.034 0.000 1.387 337 I HN 0.160 nan 8.210 nan 0.000 0.478 338 Y N 9.216 129.530 120.300 0.024 0.000 2.391 338 Y HA 0.531 5.082 4.550 0.001 0.000 0.341 338 Y C -2.639 173.280 175.900 0.031 0.000 0.965 338 Y CA -2.526 55.602 58.100 0.048 0.000 1.067 338 Y CB 2.192 40.677 38.460 0.042 0.000 1.199 338 Y HN 0.307 nan 8.280 nan 0.000 0.450 339 P HA 0.195 nan 4.420 nan 0.000 0.280 339 P C -2.755 174.359 177.300 -0.311 0.000 1.244 339 P CA -1.830 60.625 63.100 -1.074 0.000 0.784 339 P CB 1.199 32.362 31.700 -0.895 0.000 0.913 340 P HA 0.231 nan 4.420 nan 0.000 0.226 340 P C -0.205 177.122 177.300 0.043 0.000 1.783 340 P CA 0.108 63.230 63.100 0.037 0.000 0.980 340 P CB -0.367 31.423 31.700 0.149 0.000 1.967 341 I N 1.936 122.518 120.570 0.019 0.000 2.315 341 I HA 0.218 4.389 4.170 0.001 0.000 0.291 341 I C 0.727 176.924 176.117 0.133 0.000 1.006 341 I CA -0.648 60.694 61.300 0.070 0.000 1.265 341 I CB 0.912 38.939 38.000 0.045 0.000 1.387 341 I HN 0.003 nan 8.210 nan 0.000 0.475 342 N N 6.109 124.908 118.700 0.164 0.000 2.439 342 N HA 0.117 4.857 4.740 0.001 0.000 0.249 342 N C 0.726 176.375 175.510 0.230 0.000 1.003 342 N CA -0.458 52.725 53.050 0.221 0.000 0.942 342 N CB 1.656 40.252 38.487 0.183 0.000 1.115 342 N HN 0.483 nan 8.380 nan 0.000 0.505 343 V N 2.997 123.087 119.914 0.293 0.000 2.667 343 V HA -0.115 4.005 4.120 0.001 0.000 0.252 343 V C 1.988 178.256 176.094 0.289 0.000 1.065 343 V CA 1.109 63.584 62.300 0.292 0.000 1.083 343 V CB -0.783 31.247 31.823 0.346 0.000 0.692 343 V HN 0.533 nan 8.190 nan 0.000 0.468 344 L N 0.869 122.196 121.223 0.173 0.000 2.012 344 L HA -0.044 4.297 4.340 0.001 0.000 0.210 344 L C 0.546 177.544 176.870 0.214 0.000 1.073 344 L CA 2.176 57.060 54.840 0.074 0.000 0.748 344 L CB -2.031 39.948 42.059 -0.134 0.000 0.891 344 L HN 0.398 nan 8.230 nan 0.000 0.431 345 P HA 0.042 nan 4.420 nan 0.000 0.240 345 P C 0.431 177.792 177.300 0.103 0.000 1.190 345 P CA 0.377 63.539 63.100 0.104 0.000 0.781 345 P CB 0.346 32.088 31.700 0.070 0.000 0.931 346 S N 0.607 116.396 115.700 0.148 0.000 2.592 346 S HA 0.437 4.908 4.470 0.001 0.000 0.271 346 S C -0.047 174.622 174.600 0.115 0.000 1.326 346 S CA -0.011 58.266 58.200 0.128 0.000 1.024 346 S CB 0.267 63.562 63.200 0.158 0.000 0.921 346 S HN 0.097 nan 8.310 nan 0.000 0.527 347 L N 1.498 122.763 121.223 0.070 0.000 2.545 347 L HA 0.624 4.964 4.340 0.001 0.000 0.258 347 L C -1.112 175.774 176.870 0.028 0.000 0.942 347 L CA -0.055 54.807 54.840 0.036 0.000 0.855 347 L CB 2.158 44.218 42.059 0.003 0.000 1.374 347 L HN 0.558 nan 8.230 nan 0.000 0.411 348 S N 3.184 118.894 115.700 0.017 0.000 2.774 348 S HA 0.506 4.977 4.470 0.001 0.000 0.297 348 S C 0.659 175.255 174.600 -0.006 0.000 1.143 348 S CA -0.607 57.603 58.200 0.017 0.000 1.090 348 S CB 0.853 64.075 63.200 0.037 0.000 1.019 348 S HN 0.819 nan 8.310 nan 0.000 0.482 349 R N 3.134 123.627 120.500 -0.011 0.000 2.237 349 R HA 0.137 4.478 4.340 0.001 0.000 0.219 349 R C 0.876 177.165 176.300 -0.019 0.000 1.080 349 R CA 0.994 57.081 56.100 -0.022 0.000 0.995 349 R CB -0.158 30.127 30.300 -0.024 0.000 0.875 349 R HN 0.597 nan 8.270 nan 0.000 0.462 350 L N -0.035 121.184 121.223 -0.006 0.000 2.700 350 L HA 0.217 4.557 4.340 0.001 0.000 0.234 350 L C 1.999 178.866 176.870 -0.005 0.000 1.156 350 L CA -0.234 54.604 54.840 -0.002 0.000 0.946 350 L CB -0.107 41.959 42.059 0.012 0.000 1.216 350 L HN 0.148 nan 8.230 nan 0.000 0.493 351 M N 0.850 120.440 119.600 -0.017 0.000 2.106 351 M HA -0.250 4.231 4.480 0.001 0.000 0.259 351 M C 1.779 178.032 176.300 -0.077 0.000 1.068 351 M CA 1.955 57.232 55.300 -0.038 0.000 1.100 351 M CB -0.057 32.509 32.600 -0.057 0.000 1.351 351 M HN 0.350 nan 8.290 nan 0.000 0.404 352 N N 0.138 118.795 118.700 -0.072 0.000 2.272 352 N HA -0.112 4.629 4.740 0.001 0.000 0.185 352 N C 1.657 177.135 175.510 -0.053 0.000 1.014 352 N CA 1.564 54.568 53.050 -0.077 0.000 0.870 352 N CB -0.390 38.064 38.487 -0.055 0.000 0.975 352 N HN 0.398 nan 8.380 nan 0.000 0.433 353 S N -0.387 115.296 115.700 -0.027 0.000 2.382 353 S HA -0.044 4.427 4.470 0.001 0.000 0.228 353 S C 1.711 176.311 174.600 0.000 0.000 1.027 353 S CA 1.244 59.441 58.200 -0.005 0.000 0.991 353 S CB -0.212 62.995 63.200 0.011 0.000 0.823 353 S HN 0.535 nan 8.310 nan 0.000 0.469 354 G N 0.835 109.635 108.800 -0.000 0.000 3.502 354 G HA2 0.483 4.444 3.960 0.001 0.000 0.267 354 G HA3 0.483 4.444 3.960 0.001 0.000 0.267 354 G C 0.212 175.086 174.900 -0.043 0.000 1.090 354 G CA -0.345 44.781 45.100 0.044 0.000 0.795 354 G HN 0.525 nan 8.290 nan 0.000 0.535 355 I N -4.150 116.341 120.570 -0.132 0.000 3.145 355 I HA 0.938 5.108 4.170 0.001 0.000 0.313 355 I C 0.356 176.392 176.117 -0.135 0.000 1.122 355 I CA -0.803 60.359 61.300 -0.230 0.000 0.987 355 I CB 2.183 39.871 38.000 -0.520 0.000 1.236 355 I HN 0.331 nan 8.210 nan 0.000 0.453 356 G N 1.318 110.056 108.800 -0.103 0.000 2.498 356 G HA2 0.353 4.313 3.960 0.001 0.000 0.651 356 G HA3 0.353 4.313 3.960 0.001 0.000 0.651 356 G C -0.503 174.379 174.900 -0.030 0.000 1.284 356 G CA -0.396 44.673 45.100 -0.053 0.000 0.950 356 G HN 1.571 nan 8.290 nan 0.000 0.511 357 A N -0.458 122.364 122.820 0.003 0.000 2.540 357 A HA 0.630 4.950 4.320 0.001 0.000 0.239 357 A C 2.057 179.652 177.584 0.018 0.000 1.061 357 A CA 2.427 54.478 52.037 0.022 0.000 0.758 357 A CB -0.211 18.820 19.000 0.053 0.000 0.991 357 A HN 2.962 nan 8.150 nan 0.000 0.502 358 G N 1.807 110.619 108.800 0.021 0.000 2.225 358 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 358 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 358 G C 0.857 175.772 174.900 0.025 0.000 0.988 358 G CA 1.002 46.118 45.100 0.027 0.000 0.625 358 G HN 0.804 nan 8.290 nan 0.000 0.527 359 K N -1.109 119.291 120.400 0.001 0.000 2.418 359 K HA 0.264 4.585 4.320 0.001 0.000 0.208 359 K C 2.260 178.811 176.600 -0.083 0.000 1.261 359 K CA 1.265 57.551 56.287 -0.003 0.000 0.874 359 K CB 0.220 32.710 32.500 -0.018 0.000 1.451 359 K HN 0.458 nan 8.250 nan 0.000 0.466 360 T N -1.363 113.096 114.554 -0.158 0.000 3.216 360 T HA 0.331 4.682 4.350 0.001 0.000 0.167 360 T C -0.101 174.528 174.700 -0.119 0.000 0.905 360 T CA -0.467 61.486 62.100 -0.245 0.000 1.042 360 T CB 0.391 69.070 68.868 -0.315 0.000 1.787 360 T HN -0.005 nan 8.240 nan 0.000 0.355 361 R N 0.745 121.186 120.500 -0.099 0.000 2.629 361 R HA 0.275 4.616 4.340 0.001 0.000 0.266 361 R C 1.001 177.240 176.300 -0.102 0.000 1.051 361 R CA -0.150 55.895 56.100 -0.091 0.000 0.895 361 R CB 1.649 31.861 30.300 -0.146 0.000 1.246 361 R HN 0.687 nan 8.270 nan 0.000 0.459 362 E N 1.845 121.997 120.200 -0.079 0.000 2.187 362 E HA -0.270 4.080 4.350 0.001 0.000 0.199 362 E C 0.190 176.564 176.600 -0.377 0.000 1.004 362 E CA 2.005 58.350 56.400 -0.092 0.000 0.813 362 E CB -0.025 29.725 29.700 0.083 0.000 0.736 362 E HN 0.680 nan 8.360 nan 0.000 0.468 363 D N -0.210 119.858 120.400 -0.553 0.000 2.340 363 D HA -0.126 4.515 4.640 0.001 0.000 0.220 363 D C 1.605 177.705 176.300 -0.334 0.000 1.039 363 D CA 0.251 53.806 54.000 -0.742 0.000 0.866 363 D CB -0.653 39.736 40.800 -0.685 0.000 0.913 363 D HN 0.504 nan 8.370 nan 0.000 0.523 364 H N 0.794 119.673 119.070 -0.318 0.000 2.289 364 H HA -0.198 4.359 4.556 0.002 0.000 0.296 364 H C 1.928 177.152 175.328 -0.175 0.000 1.091 364 H CA 1.877 57.792 56.048 -0.223 0.000 1.274 364 H CB 0.368 30.004 29.762 -0.209 0.000 1.364 364 H HN -0.028 nan 8.280 nan 0.000 0.490 365 K N 0.913 121.296 120.400 -0.027 0.000 2.103 365 K HA -0.082 4.239 4.320 0.001 0.000 0.207 365 K C 2.123 178.708 176.600 -0.026 0.000 1.048 365 K CA 1.466 57.717 56.287 -0.061 0.000 0.930 365 K CB -0.609 31.852 32.500 -0.065 0.000 0.716 365 K HN 0.378 nan 8.250 nan 0.000 0.444 366 A N -0.010 122.789 122.820 -0.035 0.000 1.873 366 A HA -0.063 4.257 4.320 0.001 0.000 0.215 366 A C 2.351 179.878 177.584 -0.095 0.000 1.186 366 A CA 1.716 53.753 52.037 -0.000 0.000 0.616 366 A CB -0.739 18.334 19.000 0.122 0.000 0.823 366 A HN 0.115 nan 8.150 nan 0.000 0.442 367 V N -0.373 119.419 119.914 -0.203 0.000 2.407 367 V HA -0.203 3.917 4.120 0.001 0.000 0.248 367 V C 2.813 178.802 176.094 -0.175 0.000 1.055 367 V CA 2.274 64.357 62.300 -0.361 0.000 1.049 367 V CB -0.681 30.833 31.823 -0.515 0.000 0.662 367 V HN 0.659 nan 8.190 nan 0.000 0.455 368 S N -0.342 115.334 115.700 -0.041 0.000 2.356 368 S HA -0.231 4.240 4.470 0.001 0.000 0.223 368 S C 1.807 176.425 174.600 0.030 0.000 1.032 368 S CA 1.836 60.059 58.200 0.039 0.000 1.005 368 S CB -0.418 62.850 63.200 0.112 0.000 0.867 368 S HN 0.643 nan 8.310 nan 0.000 0.449 369 D N 0.553 120.953 120.400 -0.001 0.000 2.117 369 D HA -0.097 4.544 4.640 0.001 0.000 0.197 369 D C 2.120 178.443 176.300 0.037 0.000 0.987 369 D CA 1.163 55.169 54.000 0.009 0.000 0.829 369 D CB -0.519 40.276 40.800 -0.009 0.000 0.961 369 D HN 0.410 nan 8.370 nan 0.000 0.460 370 Q N 0.099 119.886 119.800 -0.022 0.000 2.079 370 Q HA -0.018 4.323 4.340 0.001 0.000 0.200 370 Q C 2.156 178.124 176.000 -0.054 0.000 0.974 370 Q CA 1.153 56.926 55.803 -0.051 0.000 0.840 370 Q CB -0.168 28.492 28.738 -0.129 0.000 0.898 370 Q HN 0.261 nan 8.270 nan 0.000 0.430 371 M N -1.390 118.184 119.600 -0.044 0.000 2.132 371 M HA -0.160 4.321 4.480 0.001 0.000 0.263 371 M C 1.813 178.090 176.300 -0.038 0.000 1.065 371 M CA 1.505 56.817 55.300 0.020 0.000 1.122 371 M CB -0.435 32.154 32.600 -0.017 0.000 1.365 371 M HN 0.286 nan 8.290 nan 0.000 0.411 372 Y N 1.055 121.291 120.300 -0.106 0.000 2.097 372 Y HA -0.287 4.264 4.550 0.002 0.000 0.282 372 Y C 2.480 178.366 175.900 -0.023 0.000 1.152 372 Y CA 2.072 60.128 58.100 -0.073 0.000 1.136 372 Y CB -0.346 38.096 38.460 -0.029 0.000 0.975 372 Y HN 0.183 nan 8.280 nan 0.000 0.498 373 A N -0.062 122.883 122.820 0.209 0.000 1.902 373 A HA -0.131 4.190 4.320 0.001 0.000 0.217 373 A C 2.427 180.052 177.584 0.068 0.000 1.181 373 A CA 1.784 53.895 52.037 0.123 0.000 0.623 373 A CB -1.706 17.357 19.000 0.104 0.000 0.818 373 A HN 0.616 nan 8.150 nan 0.000 0.443 374 G N -2.104 106.752 108.800 0.093 0.000 2.408 374 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 374 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 374 G C 1.539 176.676 174.900 0.395 0.000 1.150 374 G CA 1.206 46.424 45.100 0.197 0.000 0.776 374 G HN 0.532 nan 8.290 nan 0.000 0.542 375 Y N 2.029 122.359 120.300 0.049 0.000 2.220 375 Y HA 0.160 4.711 4.550 0.001 0.000 0.291 375 Y C 2.825 178.618 175.900 -0.179 0.000 1.129 375 Y CA 0.730 58.715 58.100 -0.193 0.000 1.161 375 Y CB -0.563 37.419 38.460 -0.795 0.000 0.997 375 Y HN 0.231 nan 8.280 nan 0.000 0.522 376 A N -0.014 122.630 122.820 -0.294 0.000 1.902 376 A HA -0.214 4.107 4.320 0.001 0.000 0.217 376 A C 2.155 179.617 177.584 -0.202 0.000 1.181 376 A CA 1.931 53.758 52.037 -0.351 0.000 0.623 376 A CB -0.793 18.027 19.000 -0.299 0.000 0.818 376 A HN 0.510 nan 8.150 nan 0.000 0.443 377 E N -0.073 120.068 120.200 -0.098 0.000 2.072 377 E HA -0.035 4.315 4.350 0.001 0.000 0.191 377 E C 1.982 178.570 176.600 -0.019 0.000 0.985 377 E CA 1.585 57.922 56.400 -0.104 0.000 0.801 377 E CB -0.755 28.810 29.700 -0.225 0.000 0.750 377 E HN 0.388 nan 8.360 nan 0.000 0.452 378 G N 0.321 109.190 108.800 0.116 0.000 2.418 378 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 378 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 378 G C 1.661 176.562 174.900 0.002 0.000 1.158 378 G CA 0.791 45.985 45.100 0.156 0.000 0.771 378 G HN 0.188 nan 8.290 nan 0.000 0.545 379 R N 0.210 120.618 120.500 -0.153 0.000 2.092 379 R HA -0.027 4.314 4.340 0.001 0.000 0.231 379 R C 2.124 178.349 176.300 -0.125 0.000 1.119 379 R CA 1.262 57.238 56.100 -0.205 0.000 0.970 379 R CB -0.202 29.850 30.300 -0.413 0.000 0.864 379 R HN 0.261 nan 8.270 nan 0.000 0.440 380 D N 0.868 121.198 120.400 -0.117 0.000 2.117 380 D HA -0.123 4.518 4.640 0.001 0.000 0.198 380 D C 1.960 178.229 176.300 -0.051 0.000 0.982 380 D CA 1.024 54.973 54.000 -0.084 0.000 0.828 380 D CB -0.047 40.699 40.800 -0.090 0.000 0.967 380 D HN 0.191 nan 8.370 nan 0.000 0.464 381 L N 0.510 121.713 121.223 -0.032 0.000 2.191 381 L HA -0.107 4.234 4.340 0.001 0.000 0.212 381 L C 2.505 179.380 176.870 0.007 0.000 1.103 381 L CA 0.792 55.632 54.840 -0.001 0.000 0.769 381 L CB -0.204 41.879 42.059 0.039 0.000 0.908 381 L HN -0.076 nan 8.230 nan 0.000 0.438 382 R N -0.171 120.329 120.500 -0.001 0.000 2.152 382 R HA -0.099 4.242 4.340 0.001 0.000 0.232 382 R C 2.367 178.664 176.300 -0.004 0.000 1.117 382 R CA 1.094 57.196 56.100 0.003 0.000 0.981 382 R CB -0.520 29.777 30.300 -0.005 0.000 0.870 382 R HN 0.435 nan 8.270 nan 0.000 0.451 383 G N 1.110 109.901 108.800 -0.016 0.000 2.394 383 G HA2 -0.230 3.730 3.960 0.001 0.000 0.214 383 G HA3 -0.230 3.730 3.960 0.001 0.000 0.214 383 G C 1.287 176.182 174.900 -0.010 0.000 1.176 383 G CA 0.148 45.238 45.100 -0.016 0.000 0.786 383 G HN 0.145 nan 8.290 nan 0.000 0.533 384 L N 0.945 122.162 121.223 -0.010 0.000 2.046 384 L HA -0.012 4.329 4.340 0.001 0.000 0.208 384 L C 2.934 179.806 176.870 0.003 0.000 1.077 384 L CA 1.304 56.141 54.840 -0.005 0.000 0.747 384 L CB -0.558 41.497 42.059 -0.007 0.000 0.896 384 L HN 0.081 nan 8.230 nan 0.000 0.432 385 V N 0.048 119.968 119.914 0.009 0.000 2.324 385 V HA -0.319 3.802 4.120 0.001 0.000 0.250 385 V C 2.582 178.683 176.094 0.011 0.000 1.060 385 V CA 1.736 64.045 62.300 0.015 0.000 1.042 385 V CB -1.193 30.644 31.823 0.022 0.000 0.650 385 V HN 0.614 nan 8.190 nan 0.000 0.450 386 A N -1.474 121.350 122.820 0.007 0.000 2.235 386 A HA 0.128 4.448 4.320 0.001 0.000 0.208 386 A C 1.984 179.570 177.584 0.003 0.000 1.172 386 A CA 0.847 52.887 52.037 0.005 0.000 0.786 386 A CB -0.296 18.706 19.000 0.004 0.000 0.804 386 A HN 0.566 nan 8.150 nan 0.000 0.479 387 I N -1.124 119.447 120.570 0.002 0.000 3.194 387 I HA -0.039 4.132 4.170 0.001 0.000 0.271 387 I C 1.950 178.069 176.117 0.002 0.000 1.150 387 I CA 0.953 62.254 61.300 0.001 0.000 1.440 387 I CB 0.406 38.405 38.000 -0.003 0.000 1.276 387 I HN 0.191 nan 8.210 nan 0.000 0.457 388 V N -1.723 118.194 119.914 0.004 0.000 3.661 388 V HA 0.597 4.717 4.120 0.001 0.000 0.271 388 V C 0.798 176.897 176.094 0.009 0.000 1.315 388 V CA 0.185 62.488 62.300 0.006 0.000 1.072 388 V CB -0.536 31.290 31.823 0.005 0.000 0.830 388 V HN 0.448 nan 8.190 nan 0.000 0.443 389 G N 0.750 109.556 108.800 0.010 0.000 2.712 389 G HA2 -0.123 3.837 3.960 0.001 0.000 0.686 389 G HA3 -0.123 3.837 3.960 0.001 0.000 0.686 389 G C 0.128 175.039 174.900 0.018 0.000 1.181 389 G CA 0.036 45.144 45.100 0.013 0.000 0.762 389 G HN 0.158 nan 8.290 nan 0.000 0.641 390 K N 0.317 120.729 120.400 0.020 0.000 2.020 390 K HA -0.113 4.208 4.320 0.001 0.000 0.212 390 K C 2.211 178.827 176.600 0.028 0.000 1.050 390 K CA 2.208 58.510 56.287 0.026 0.000 0.929 390 K CB -0.238 32.278 32.500 0.027 0.000 0.714 390 K HN 0.739 nan 8.250 nan 0.000 0.443 391 E N -0.469 119.745 120.200 0.023 0.000 2.472 391 E HA -0.092 4.259 4.350 0.001 0.000 0.200 391 E C 1.433 178.046 176.600 0.021 0.000 1.046 391 E CA 0.492 56.906 56.400 0.023 0.000 0.871 391 E CB 0.105 29.817 29.700 0.019 0.000 0.806 391 E HN 0.284 nan 8.360 nan 0.000 0.533 392 A N 0.521 123.352 122.820 0.020 0.000 2.132 392 A HA 0.044 4.364 4.320 0.001 0.000 0.213 392 A C 0.933 178.529 177.584 0.020 0.000 1.154 392 A CA -0.032 52.016 52.037 0.017 0.000 0.753 392 A CB 0.099 19.107 19.000 0.013 0.000 0.826 392 A HN 0.048 nan 8.150 nan 0.000 0.469 393 L N 1.599 122.837 121.223 0.026 0.000 2.453 393 L HA 0.170 4.511 4.340 0.001 0.000 0.272 393 L C 1.255 178.147 176.870 0.037 0.000 1.182 393 L CA 0.474 55.334 54.840 0.033 0.000 0.858 393 L CB 0.822 42.908 42.059 0.045 0.000 1.120 393 L HN 0.387 nan 8.230 nan 0.000 0.474 394 S N 1.501 117.223 115.700 0.037 0.000 2.589 394 S HA 0.072 4.542 4.470 0.001 0.000 0.265 394 S C 1.029 175.662 174.600 0.054 0.000 1.342 394 S CA -0.387 57.837 58.200 0.039 0.000 1.005 394 S CB 0.663 63.884 63.200 0.034 0.000 0.909 394 S HN 0.633 nan 8.310 nan 0.000 0.555 395 E N 0.735 120.964 120.200 0.048 0.000 2.085 395 E HA -0.152 4.198 4.350 0.001 0.000 0.194 395 E C 2.203 178.846 176.600 0.073 0.000 0.994 395 E CA 1.191 57.621 56.400 0.050 0.000 0.801 395 E CB -0.180 29.540 29.700 0.034 0.000 0.743 395 E HN 0.611 nan 8.360 nan 0.000 0.453 396 R N 0.829 121.381 120.500 0.087 0.000 2.080 396 R HA -0.166 4.174 4.340 0.001 0.000 0.236 396 R C 1.277 177.726 176.300 0.248 0.000 1.137 396 R CA 2.044 58.234 56.100 0.149 0.000 0.943 396 R CB -0.669 29.709 30.300 0.131 0.000 0.846 396 R HN 0.175 nan 8.270 nan 0.000 0.431 397 D N -0.297 120.207 120.400 0.173 0.000 2.144 397 D HA -0.089 4.552 4.640 0.001 0.000 0.199 397 D C 1.707 178.132 176.300 0.208 0.000 0.984 397 D CA 1.619 55.729 54.000 0.183 0.000 0.834 397 D CB -0.322 40.526 40.800 0.080 0.000 0.955 397 D HN 0.292 nan 8.370 nan 0.000 0.465 398 T N 0.340 114.985 114.554 0.152 0.000 2.833 398 T HA -0.136 4.215 4.350 0.001 0.000 0.269 398 T C 1.860 176.669 174.700 0.182 0.000 1.054 398 T CA 1.093 63.278 62.100 0.141 0.000 1.135 398 T CB 0.016 68.945 68.868 0.102 0.000 0.869 398 T HN -0.019 nan 8.240 nan 0.000 0.466 399 K N 0.638 121.135 120.400 0.162 0.000 2.032 399 K HA 0.021 4.341 4.320 0.001 0.000 0.209 399 K C 1.708 178.396 176.600 0.148 0.000 1.048 399 K CA 1.412 57.755 56.287 0.094 0.000 0.927 399 K CB -0.515 31.947 32.500 -0.064 0.000 0.712 399 K HN 0.324 nan 8.250 nan 0.000 0.441 400 F N -0.149 119.891 119.950 0.151 0.000 2.206 400 F HA -0.074 4.454 4.527 0.001 0.000 0.298 400 F C 1.954 177.884 175.800 0.216 0.000 1.090 400 F CA 0.617 58.724 58.000 0.179 0.000 1.323 400 F CB -0.403 38.644 39.000 0.079 0.000 1.028 400 F HN -0.010 nan 8.300 nan 0.000 0.492 401 L N 0.534 121.946 121.223 0.315 0.000 2.012 401 L HA -0.225 4.116 4.340 0.001 0.000 0.210 401 L C 2.088 179.069 176.870 0.186 0.000 1.073 401 L CA 1.960 56.924 54.840 0.207 0.000 0.748 401 L CB -0.652 41.496 42.059 0.148 0.000 0.891 401 L HN 0.140 nan 8.230 nan 0.000 0.431 402 E N -1.399 118.920 120.200 0.199 0.000 2.150 402 E HA -0.239 4.112 4.350 0.001 0.000 0.193 402 E C 2.015 178.654 176.600 0.064 0.000 0.985 402 E CA 1.261 57.732 56.400 0.117 0.000 0.814 402 E CB -0.306 29.496 29.700 0.170 0.000 0.752 402 E HN 0.590 nan 8.360 nan 0.000 0.466 403 F N 1.555 121.541 119.950 0.061 0.000 2.186 403 F HA -0.134 4.394 4.527 0.001 0.000 0.299 403 F C 2.215 178.086 175.800 0.118 0.000 1.090 403 F CA 1.198 59.222 58.000 0.040 0.000 1.307 403 F CB -0.055 38.951 39.000 0.010 0.000 1.019 403 F HN -0.049 nan 8.300 nan 0.000 0.489 404 A N 0.040 122.939 122.820 0.131 0.000 1.933 404 A HA -0.204 4.116 4.320 0.001 0.000 0.218 404 A C 1.902 179.550 177.584 0.107 0.000 1.175 404 A CA 2.069 54.217 52.037 0.185 0.000 0.628 404 A CB -0.947 18.190 19.000 0.229 0.000 0.814 404 A HN 0.439 nan 8.150 nan 0.000 0.444 405 D N -0.106 120.316 120.400 0.037 0.000 2.117 405 D HA -0.068 4.573 4.640 0.001 0.000 0.198 405 D C 1.949 178.206 176.300 -0.072 0.000 0.982 405 D CA 0.861 54.864 54.000 0.005 0.000 0.828 405 D CB -0.285 40.513 40.800 -0.004 0.000 0.967 405 D HN 0.438 nan 8.370 nan 0.000 0.464 406 L N -0.350 120.778 121.223 -0.158 0.000 2.056 406 L HA -0.130 4.211 4.340 0.001 0.000 0.207 406 L C 2.313 179.037 176.870 -0.243 0.000 1.078 406 L CA 0.664 55.381 54.840 -0.204 0.000 0.749 406 L CB -0.350 41.562 42.059 -0.245 0.000 0.901 406 L HN -0.005 nan 8.230 nan 0.000 0.433 407 F N 1.120 120.739 119.950 -0.552 0.000 2.102 407 F HA -0.247 4.280 4.527 0.001 0.000 0.298 407 F C 2.454 178.063 175.800 -0.319 0.000 1.105 407 F CA 1.824 59.478 58.000 -0.577 0.000 1.239 407 F CB -0.011 38.444 39.000 -0.908 0.000 0.991 407 F HN 0.058 nan 8.300 nan 0.000 0.474 408 E N -0.579 119.545 120.200 -0.128 0.000 2.106 408 E HA -0.233 4.118 4.350 0.001 0.000 0.192 408 E C 1.616 178.144 176.600 -0.120 0.000 0.984 408 E CA 1.392 57.733 56.400 -0.099 0.000 0.806 408 E CB -0.299 29.436 29.700 0.058 0.000 0.750 408 E HN 0.457 nan 8.360 nan 0.000 0.458 409 D N 0.295 120.634 120.400 -0.103 0.000 2.194 409 D HA -0.071 4.570 4.640 0.001 0.000 0.204 409 D C 1.524 177.761 176.300 -0.104 0.000 0.964 409 D CA 1.030 54.980 54.000 -0.084 0.000 0.846 409 D CB 0.311 41.072 40.800 -0.065 0.000 0.962 409 D HN -0.026 nan 8.370 nan 0.000 0.490 410 K N -1.684 118.635 120.400 -0.136 0.000 2.436 410 K HA 0.098 4.419 4.320 0.001 0.000 0.198 410 K C 1.277 177.784 176.600 -0.156 0.000 1.174 410 K CA -0.141 56.075 56.287 -0.120 0.000 0.951 410 K CB 0.398 32.849 32.500 -0.081 0.000 1.040 410 K HN 0.096 nan 8.250 nan 0.000 0.536 411 F N 1.434 121.119 119.950 -0.441 0.000 2.243 411 F HA -0.035 4.493 4.527 0.001 0.000 0.287 411 F C 1.898 177.375 175.800 -0.538 0.000 1.067 411 F CA 0.568 58.233 58.000 -0.558 0.000 1.304 411 F CB 0.024 38.451 39.000 -0.956 0.000 1.087 411 F HN -0.342 nan 8.300 nan 0.000 0.513 412 V N 1.059 120.725 119.914 -0.414 0.000 2.237 412 V HA -0.191 3.930 4.120 0.001 0.000 0.245 412 V C 1.385 177.330 176.094 -0.248 0.000 1.046 412 V CA 1.427 63.543 62.300 -0.307 0.000 1.007 412 V CB -0.721 30.972 31.823 -0.218 0.000 0.638 412 V HN 0.112 nan 8.190 nan 0.000 0.445 413 R N 1.816 122.205 120.500 -0.185 0.000 2.489 413 R HA 0.188 4.529 4.340 0.001 0.000 0.287 413 R C -0.197 176.033 176.300 -0.116 0.000 1.053 413 R CA 0.282 56.314 56.100 -0.113 0.000 1.036 413 R CB 0.208 30.470 30.300 -0.062 0.000 0.966 413 R HN 0.752 nan 8.270 nan 0.000 0.432 414 Q N 2.117 121.887 119.800 -0.051 0.000 2.578 414 Q HA 0.360 4.701 4.340 0.001 0.000 0.284 414 Q C -1.031 175.046 176.000 0.127 0.000 0.960 414 Q CA -0.986 54.805 55.803 -0.020 0.000 0.809 414 Q CB 0.999 29.676 28.738 -0.101 0.000 1.462 414 Q HN 0.654 nan 8.270 nan 0.000 0.392 415 G N 0.218 109.088 108.800 0.116 0.000 2.544 415 G HA2 0.051 4.011 3.960 0.001 0.000 0.242 415 G HA3 0.051 4.011 3.960 0.001 0.000 0.242 415 G C -0.354 174.734 174.900 0.314 0.000 1.247 415 G CA -0.313 44.902 45.100 0.191 0.000 0.840 415 G HN 0.797 nan 8.290 nan 0.000 0.578 416 W N 0.987 122.354 121.300 0.112 0.000 2.525 416 W HA -0.001 4.659 4.660 0.001 0.000 0.259 416 W C 1.454 178.000 176.519 0.045 0.000 1.253 416 W CA 0.618 58.020 57.345 0.095 0.000 1.262 416 W CB 0.034 29.392 29.460 -0.170 0.000 1.122 416 W HN 0.614 nan 8.180 nan 0.000 0.607 417 N N -0.493 118.209 118.700 0.004 0.000 2.200 417 N HA -0.004 4.737 4.740 0.001 0.000 0.224 417 N C -0.478 174.981 175.510 -0.086 0.000 1.179 417 N CA -0.191 52.764 53.050 -0.158 0.000 0.877 417 N CB 0.285 38.692 38.487 -0.134 0.000 1.072 417 N HN 0.046 nan 8.380 nan 0.000 0.519 418 E N 1.651 121.836 120.200 -0.025 0.000 2.044 418 E HA 0.086 4.437 4.350 0.001 0.000 0.282 418 E C -0.935 175.630 176.600 -0.058 0.000 1.031 418 E CA -0.446 55.934 56.400 -0.033 0.000 0.824 418 E CB 0.267 29.961 29.700 -0.010 0.000 1.076 418 E HN 0.057 nan 8.360 nan 0.000 0.395 419 N N 4.727 123.383 118.700 -0.074 0.000 2.500 419 N HA 0.131 4.871 4.740 0.001 0.000 0.236 419 N C -1.232 174.234 175.510 -0.074 0.000 1.022 419 N CA -0.321 52.679 53.050 -0.082 0.000 0.935 419 N CB 0.450 38.882 38.487 -0.092 0.000 1.147 419 N HN 0.418 nan 8.380 nan 0.000 0.512 420 R N 1.215 121.667 120.500 -0.081 0.000 2.254 420 R HA 0.274 4.614 4.340 0.001 0.000 0.318 420 R C 0.397 176.665 176.300 -0.053 0.000 1.031 420 R CA -0.606 55.447 56.100 -0.078 0.000 0.905 420 R CB 0.763 30.991 30.300 -0.120 0.000 1.050 420 R HN 0.545 nan 8.270 nan 0.000 0.456 421 T N -0.245 114.289 114.554 -0.034 0.000 2.860 421 T HA 0.050 4.400 4.350 0.001 0.000 0.299 421 T C 1.349 176.054 174.700 0.008 0.000 1.045 421 T CA -0.734 61.367 62.100 0.001 0.000 1.071 421 T CB 0.715 69.585 68.868 0.003 0.000 0.985 421 T HN 0.494 nan 8.240 nan 0.000 0.537 422 I N 0.521 121.129 120.570 0.062 0.000 2.423 422 I HA -0.103 4.068 4.170 0.001 0.000 0.254 422 I C 2.346 178.414 176.117 -0.083 0.000 1.151 422 I CA 1.445 62.738 61.300 -0.013 0.000 1.421 422 I CB -0.807 37.145 38.000 -0.079 0.000 1.079 422 I HN 0.964 nan 8.210 nan 0.000 0.431 423 E N 0.142 120.317 120.200 -0.042 0.000 2.047 423 E HA -0.246 4.105 4.350 0.001 0.000 0.191 423 E C 1.701 178.293 176.600 -0.013 0.000 0.987 423 E CA 1.543 57.925 56.400 -0.029 0.000 0.799 423 E CB -0.120 29.579 29.700 -0.002 0.000 0.752 423 E HN 0.515 nan 8.360 nan 0.000 0.449 424 D N 0.017 120.405 120.400 -0.020 0.000 2.104 424 D HA -0.146 4.494 4.640 0.001 0.000 0.194 424 D C 1.977 178.256 176.300 -0.036 0.000 0.994 424 D CA 1.656 55.642 54.000 -0.024 0.000 0.830 424 D CB -0.590 40.183 40.800 -0.044 0.000 0.959 424 D HN 0.200 nan 8.370 nan 0.000 0.452 425 T N 1.515 116.025 114.554 -0.074 0.000 2.652 425 T HA -0.109 4.241 4.350 0.001 0.000 0.267 425 T C 2.249 176.971 174.700 0.036 0.000 1.039 425 T CA 0.679 62.718 62.100 -0.101 0.000 1.153 425 T CB -0.360 68.424 68.868 -0.139 0.000 0.863 425 T HN 0.121 nan 8.240 nan 0.000 0.428 426 L N 0.687 121.900 121.223 -0.016 0.000 2.083 426 L HA -0.074 4.267 4.340 0.001 0.000 0.209 426 L C 2.860 179.817 176.870 0.146 0.000 1.083 426 L CA 1.064 55.904 54.840 -0.001 0.000 0.752 426 L CB -0.456 41.553 42.059 -0.082 0.000 0.899 426 L HN 0.189 nan 8.230 nan 0.000 0.433 427 E N 0.192 120.480 120.200 0.148 0.000 2.107 427 E HA -0.127 4.224 4.350 0.001 0.000 0.191 427 E C 2.283 178.991 176.600 0.180 0.000 0.982 427 E CA 1.014 57.536 56.400 0.204 0.000 0.809 427 E CB -0.070 29.702 29.700 0.119 0.000 0.756 427 E HN 0.525 nan 8.360 nan 0.000 0.459 428 I N 0.809 121.452 120.570 0.123 0.000 2.226 428 I HA -0.185 3.986 4.170 0.001 0.000 0.245 428 I C 2.449 178.676 176.117 0.183 0.000 1.100 428 I CA 1.233 62.605 61.300 0.120 0.000 1.374 428 I CB -0.530 37.506 38.000 0.061 0.000 1.057 428 I HN 0.109 nan 8.210 nan 0.000 0.413 429 G N 0.126 109.052 108.800 0.211 0.000 2.459 429 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 429 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 429 G C 1.393 176.315 174.900 0.037 0.000 1.183 429 G CA 0.447 45.603 45.100 0.093 0.000 0.776 429 G HN 0.393 nan 8.290 nan 0.000 0.552 430 W N 0.812 122.139 121.300 0.044 0.000 2.342 430 W HA -0.068 4.593 4.660 0.001 0.000 0.297 430 W C 3.096 179.594 176.519 -0.035 0.000 1.213 430 W CA 0.925 58.262 57.345 -0.014 0.000 1.251 430 W CB 0.119 29.566 29.460 -0.021 0.000 1.136 430 W HN 0.157 nan 8.180 nan 0.000 0.526 431 Q N 0.220 120.164 119.800 0.240 0.000 2.046 431 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 431 Q C 2.187 178.277 176.000 0.150 0.000 0.975 431 Q CA 2.031 57.923 55.803 0.150 0.000 0.836 431 Q CB -1.209 27.595 28.738 0.111 0.000 0.896 431 Q HN 0.599 nan 8.270 nan 0.000 0.428 432 I N -2.632 118.040 120.570 0.170 0.000 2.546 432 I HA -0.136 4.035 4.170 0.001 0.000 0.255 432 I C 2.021 178.366 176.117 0.380 0.000 1.163 432 I CA 0.849 62.284 61.300 0.225 0.000 1.457 432 I CB -0.468 37.619 38.000 0.145 0.000 1.092 432 I HN -0.003 nan 8.210 nan 0.000 0.434 433 L N 1.801 123.186 121.223 0.270 0.000 2.275 433 L HA -0.110 4.231 4.340 0.001 0.000 0.215 433 L C 2.724 179.647 176.870 0.087 0.000 1.119 433 L CA 1.690 56.589 54.840 0.099 0.000 0.790 433 L CB -0.679 41.353 42.059 -0.046 0.000 0.919 433 L HN 0.504 nan 8.230 nan 0.000 0.443 434 T N -5.112 109.510 114.554 0.115 0.000 3.155 434 T HA -0.223 4.128 4.350 0.001 0.000 0.264 434 T C 1.567 176.354 174.700 0.145 0.000 1.160 434 T CA 0.939 63.109 62.100 0.116 0.000 1.075 434 T CB -0.397 68.515 68.868 0.073 0.000 0.921 434 T HN 0.359 nan 8.240 nan 0.000 0.533 435 H N 0.324 119.434 119.070 0.067 0.000 2.470 435 H HA 0.402 4.958 4.556 0.001 0.000 0.289 435 H C 0.616 175.917 175.328 -0.045 0.000 1.033 435 H CA 0.277 56.354 56.048 0.048 0.000 1.331 435 H CB -0.198 29.635 29.762 0.118 0.000 1.414 435 H HN 0.346 nan 8.280 nan 0.000 0.545 436 L N 1.618 122.770 121.223 -0.119 0.000 2.418 436 L HA 0.298 4.639 4.340 0.001 0.000 0.265 436 L C -1.980 174.806 176.870 -0.139 0.000 1.143 436 L CA -2.210 52.445 54.840 -0.309 0.000 0.809 436 L CB 0.875 42.623 42.059 -0.518 0.000 1.124 436 L HN 0.103 nan 8.230 nan 0.000 0.456 437 P HA 0.053 nan 4.420 nan 0.000 0.271 437 P C 0.191 177.505 177.300 0.022 0.000 1.220 437 P CA -0.118 62.966 63.100 -0.027 0.000 0.768 437 P CB 0.641 32.341 31.700 -0.001 0.000 0.848 438 E N 2.551 122.777 120.200 0.044 0.000 2.130 438 E HA -0.283 4.068 4.350 0.001 0.000 0.196 438 E C 1.276 177.915 176.600 0.065 0.000 0.998 438 E CA 1.740 58.178 56.400 0.064 0.000 0.806 438 E CB -0.257 29.446 29.700 0.004 0.000 0.738 438 E HN 0.605 nan 8.360 nan 0.000 0.459 439 N N 0.085 118.814 118.700 0.048 0.000 2.609 439 N HA -0.149 4.592 4.740 0.001 0.000 0.190 439 N C 1.313 176.863 175.510 0.067 0.000 1.157 439 N CA 0.671 53.750 53.050 0.049 0.000 0.918 439 N CB 0.157 38.666 38.487 0.037 0.000 0.978 439 N HN 0.055 nan 8.380 nan 0.000 0.448 440 Q N -0.089 119.761 119.800 0.084 0.000 2.319 440 Q HA 0.238 4.578 4.340 0.001 0.000 0.209 440 Q C 0.216 176.288 176.000 0.120 0.000 0.884 440 Q CA 0.078 55.962 55.803 0.134 0.000 0.938 440 Q CB 0.498 29.369 28.738 0.221 0.000 1.098 440 Q HN 0.526 nan 8.270 nan 0.000 0.517 441 L N 1.363 122.640 121.223 0.090 0.000 2.511 441 L HA 0.166 4.507 4.340 0.001 0.000 0.239 441 L C 1.486 178.406 176.870 0.083 0.000 1.400 441 L CA -0.281 54.609 54.840 0.083 0.000 1.226 441 L CB -0.494 41.646 42.059 0.135 0.000 1.475 441 L HN 0.105 nan 8.230 nan 0.000 0.428 442 G N 0.348 109.190 108.800 0.070 0.000 2.471 442 G HA2 -0.160 3.800 3.960 0.001 0.000 0.219 442 G HA3 -0.160 3.800 3.960 0.001 0.000 0.219 442 G C 1.622 176.553 174.900 0.053 0.000 1.125 442 G CA 0.088 45.221 45.100 0.055 0.000 0.775 442 G HN 0.347 nan 8.290 nan 0.000 0.548 443 R N -0.190 120.341 120.500 0.053 0.000 2.317 443 R HA 0.285 4.626 4.340 0.001 0.000 0.208 443 R C 0.287 176.637 176.300 0.082 0.000 0.914 443 R CA -0.074 56.056 56.100 0.051 0.000 1.060 443 R CB 0.003 30.322 30.300 0.031 0.000 1.015 443 R HN 0.353 nan 8.270 nan 0.000 0.498 444 I N 2.926 123.565 120.570 0.114 0.000 2.382 444 I HA 0.081 4.252 4.170 0.001 0.000 0.285 444 I C -0.495 175.740 176.117 0.197 0.000 1.007 444 I CA -1.308 60.115 61.300 0.206 0.000 1.142 444 I CB 1.594 39.747 38.000 0.255 0.000 1.289 444 I HN -0.071 nan 8.210 nan 0.000 0.453 445 D N 4.542 125.043 120.400 0.169 0.000 2.443 445 D HA -0.016 4.625 4.640 0.001 0.000 0.239 445 D C 0.671 176.998 176.300 0.045 0.000 1.136 445 D CA -0.172 53.858 54.000 0.050 0.000 0.879 445 D CB 0.574 41.341 40.800 -0.055 0.000 1.195 445 D HN 0.344 nan 8.370 nan 0.000 0.443 446 N N 1.200 119.909 118.700 0.015 0.000 2.096 446 N HA -0.271 4.469 4.740 0.001 0.000 0.195 446 N C 1.536 177.038 175.510 -0.014 0.000 1.017 446 N CA 2.054 55.107 53.050 0.006 0.000 0.870 446 N CB -0.172 38.295 38.487 -0.033 0.000 1.024 446 N HN 0.554 nan 8.380 nan 0.000 0.434 447 K N 0.170 120.508 120.400 -0.102 0.000 2.074 447 K HA -0.194 4.127 4.320 0.001 0.000 0.209 447 K C 1.733 178.334 176.600 0.002 0.000 1.048 447 K CA 1.576 57.782 56.287 -0.135 0.000 0.926 447 K CB -1.156 31.176 32.500 -0.280 0.000 0.713 447 K HN 0.512 nan 8.250 nan 0.000 0.444 448 Y N 0.844 121.265 120.300 0.203 0.000 2.395 448 Y HA -0.008 4.543 4.550 0.001 0.000 0.293 448 Y C 2.493 178.591 175.900 0.330 0.000 1.123 448 Y CA -0.262 58.053 58.100 0.358 0.000 1.227 448 Y CB -0.009 38.716 38.460 0.441 0.000 1.012 448 Y HN -0.142 nan 8.280 nan 0.000 0.552 449 I N 0.261 121.077 120.570 0.410 0.000 2.142 449 I HA -0.279 3.891 4.170 0.001 0.000 0.240 449 I C 2.199 178.420 176.117 0.173 0.000 1.078 449 I CA 1.458 62.967 61.300 0.348 0.000 1.343 449 I CB -1.216 36.938 38.000 0.257 0.000 1.046 449 I HN 0.337 nan 8.210 nan 0.000 0.405 450 Q N 0.508 120.327 119.800 0.030 0.000 2.124 450 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 450 Q C 2.211 178.181 176.000 -0.051 0.000 0.977 450 Q CA 1.425 57.183 55.803 -0.074 0.000 0.850 450 Q CB -0.309 28.352 28.738 -0.129 0.000 0.901 450 Q HN 0.536 nan 8.270 nan 0.000 0.429 451 K N -0.719 119.633 120.400 -0.080 0.000 2.137 451 K HA -0.065 4.256 4.320 0.001 0.000 0.202 451 K C 1.205 177.483 176.600 -0.537 0.000 1.052 451 K CA 0.777 56.885 56.287 -0.298 0.000 0.961 451 K CB 0.215 32.506 32.500 -0.348 0.000 0.741 451 K HN 0.117 nan 8.250 nan 0.000 0.452 452 Y N -1.187 118.959 120.300 -0.257 0.000 2.483 452 Y HA 0.131 4.682 4.550 0.001 0.000 0.258 452 Y C 0.628 175.879 175.900 -1.082 0.000 1.083 452 Y CA -0.478 57.218 58.100 -0.675 0.000 1.283 452 Y CB 0.207 38.164 38.460 -0.837 0.000 1.178 452 Y HN 0.065 nan 8.280 nan 0.000 0.515 453 H N 3.828 122.395 119.070 -0.839 0.000 3.107 453 H HA -0.013 4.543 4.556 0.001 0.000 0.301 453 H C -1.921 173.247 175.328 -0.267 0.000 0.981 453 H CA -1.278 54.455 56.048 -0.526 0.000 1.443 453 H CB 1.325 31.081 29.762 -0.011 0.000 1.479 453 H HN 0.084 nan 8.280 nan 0.000 0.564 454 P HA -0.177 nan 4.420 nan 0.000 0.217 454 P C 0.808 178.113 177.300 0.009 0.000 1.148 454 P CA 2.169 65.226 63.100 -0.071 0.000 0.834 454 P CB 0.125 31.784 31.700 -0.069 0.000 0.783 455 A N -2.133 120.768 122.820 0.134 0.000 2.238 455 A HA -0.082 4.239 4.320 0.001 0.000 0.208 455 A C 1.335 178.665 177.584 -0.424 0.000 1.177 455 A CA 1.020 52.954 52.037 -0.171 0.000 0.804 455 A CB -0.823 17.996 19.000 -0.301 0.000 0.823 455 A HN 0.260 nan 8.150 nan 0.000 0.482 456 H N -1.840 117.259 119.070 0.049 0.000 3.643 456 H HA 0.179 4.736 4.556 0.001 0.000 0.256 456 H C 0.703 175.994 175.328 -0.062 0.000 1.107 456 H CA -0.229 55.803 56.048 -0.027 0.000 1.175 456 H CB 0.027 29.758 29.762 -0.052 0.000 1.519 456 H HN 0.430 nan 8.280 nan 0.000 0.565 457 R N 2.629 123.133 120.500 0.007 0.000 2.585 457 R HA 0.037 4.377 4.340 0.001 0.000 0.275 457 R C -0.406 175.862 176.300 -0.054 0.000 1.018 457 R CA 0.169 56.224 56.100 -0.076 0.000 1.072 457 R CB 0.559 30.782 30.300 -0.127 0.000 0.953 457 R HN 0.076 nan 8.270 nan 0.000 0.419 458 K N 3.002 123.360 120.400 -0.070 0.000 2.174 458 K HA 0.195 4.515 4.320 0.001 0.000 0.275 458 K C 0.914 177.486 176.600 -0.047 0.000 1.015 458 K CA -0.023 56.234 56.287 -0.049 0.000 0.933 458 K CB 1.513 33.982 32.500 -0.052 0.000 1.025 458 K HN 0.702 nan 8.250 nan 0.000 0.463 459 A N 3.378 126.180 122.820 -0.031 0.000 1.903 459 A HA -0.197 4.124 4.320 0.001 0.000 0.219 459 A C 0.166 177.735 177.584 -0.024 0.000 1.191 459 A CA 1.386 53.409 52.037 -0.024 0.000 0.638 459 A CB -0.433 18.558 19.000 -0.016 0.000 0.823 459 A HN 0.856 nan 8.150 nan 0.000 0.451 460 K N 0.000 120.385 120.400 -0.025 0.000 2.780 460 K HA 0.000 4.321 4.320 0.001 0.000 0.191 460 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 460 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 460 K HN 0.000 nan 8.250 nan 0.000 0.543