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 2pyl_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KRSRFYKGNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.302 177.300 0.004 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.701 31.700 0.003 0.000 0.726 6 R N 1.224 121.726 120.500 0.003 0.000 2.531 6 R HA 0.494 4.851 4.340 0.029 0.000 0.273 6 R C 0.305 176.617 176.300 0.020 0.000 1.070 6 R CA -0.680 55.423 56.100 0.006 0.000 1.112 6 R CB 1.274 31.571 30.300 -0.005 0.000 1.049 6 R HN 0.323 nan 8.270 nan 0.000 0.508 7 K N 2.110 122.534 120.400 0.041 0.000 2.202 7 K HA 0.200 4.537 4.320 0.029 0.000 0.264 7 K C -0.189 176.452 176.600 0.068 0.000 1.010 7 K CA 0.249 56.556 56.287 0.034 0.000 0.940 7 K CB 0.842 33.404 32.500 0.103 0.000 0.983 7 K HN 0.333 nan 8.250 nan 0.000 0.475 8 M N 2.726 122.304 119.600 -0.035 0.000 2.253 8 M HA 0.334 4.832 4.480 0.029 0.000 0.314 8 M C -1.386 174.901 176.300 -0.022 0.000 1.019 8 M CA -0.698 54.684 55.300 0.136 0.000 0.932 8 M CB 1.313 34.048 32.600 0.224 0.000 1.606 8 M HN 0.412 nan 8.290 nan 0.000 0.430 9 Y N 0.033 120.542 120.300 0.349 0.000 2.462 9 Y HA 0.519 5.086 4.550 0.029 0.000 0.346 9 Y C 0.058 176.151 175.900 0.321 0.000 0.976 9 Y CA -0.760 57.544 58.100 0.339 0.000 1.044 9 Y CB 2.323 41.037 38.460 0.424 0.000 1.230 9 Y HN 0.563 nan 8.280 nan 0.000 0.455 10 S N 2.145 118.047 115.700 0.338 0.000 2.442 10 S HA 0.728 5.216 4.470 0.029 0.000 0.297 10 S C -0.988 173.633 174.600 0.034 0.000 1.131 10 S CA -0.290 57.999 58.200 0.148 0.000 1.092 10 S CB -0.205 63.011 63.200 0.027 0.000 0.998 10 S HN 0.713 nan 8.310 nan 0.000 0.478 11 C N 3.332 122.491 119.300 -0.234 0.000 2.779 11 C HA 1.038 5.515 4.460 0.029 0.000 0.314 11 C C 0.089 174.601 174.990 -0.797 0.000 1.231 11 C CA -0.538 58.125 59.018 -0.591 0.000 1.652 11 C CB 1.004 28.058 27.740 -1.144 0.000 2.198 11 C HN 1.058 nan 8.230 nan 0.000 0.483 12 A N 0.844 123.278 122.820 -0.643 0.000 2.604 12 A HA 0.873 5.210 4.320 0.029 0.000 0.295 12 A C -1.546 175.916 177.584 -0.202 0.000 1.067 12 A CA -0.372 51.470 52.037 -0.325 0.000 0.683 12 A CB 0.802 19.700 19.000 -0.170 0.000 1.281 12 A HN 0.730 nan 8.150 nan 0.000 0.407 13 F N 0.767 120.710 119.950 -0.012 0.000 2.546 13 F HA 0.558 5.103 4.527 0.029 0.000 0.320 13 F C 0.236 175.849 175.800 -0.311 0.000 1.076 13 F CA -0.824 57.049 58.000 -0.212 0.000 0.928 13 F CB 2.084 40.913 39.000 -0.284 0.000 1.189 13 F HN 0.450 nan 8.300 nan 0.000 0.465 14 E N 1.620 121.593 120.200 -0.378 0.000 2.171 14 E HA 0.375 4.743 4.350 0.029 0.000 0.271 14 E C -0.628 175.505 176.600 -0.778 0.000 0.916 14 E CA -0.385 55.623 56.400 -0.653 0.000 0.774 14 E CB 2.122 31.045 29.700 -1.294 0.000 1.128 14 E HN 0.682 nan 8.360 nan 0.000 0.403 15 T N -1.539 112.853 114.554 -0.271 0.000 2.906 15 T HA 0.535 4.902 4.350 0.029 0.000 0.295 15 T C 0.306 175.211 174.700 0.343 0.000 1.075 15 T CA -0.898 61.148 62.100 -0.089 0.000 1.005 15 T CB 1.449 70.129 68.868 -0.314 0.000 1.136 15 T HN 0.348 nan 8.240 nan 0.000 0.498 16 T N -0.895 113.880 114.554 0.368 0.000 2.868 16 T HA 0.409 4.776 4.350 0.029 0.000 0.292 16 T C 1.191 176.034 174.700 0.239 0.000 1.028 16 T CA 0.087 62.358 62.100 0.285 0.000 1.059 16 T CB 0.675 69.661 68.868 0.195 0.000 0.991 16 T HN 1.024 nan 8.240 nan 0.000 0.531 17 T N -2.269 112.383 114.554 0.164 0.000 3.129 17 T HA 0.294 4.661 4.350 0.029 0.000 0.267 17 T C 0.246 175.005 174.700 0.098 0.000 1.018 17 T CA -0.647 61.539 62.100 0.143 0.000 0.903 17 T CB -0.155 68.772 68.868 0.099 0.000 1.067 17 T HN 0.574 nan 8.240 nan 0.000 0.549 18 K N 1.141 121.594 120.400 0.089 0.000 2.234 18 K HA 0.394 4.731 4.320 0.029 0.000 0.282 18 K C 0.824 177.460 176.600 0.060 0.000 1.039 18 K CA -0.418 55.905 56.287 0.060 0.000 0.928 18 K CB 1.978 34.506 32.500 0.046 0.000 1.039 18 K HN -0.135 nan 8.250 nan 0.000 0.470 19 V N 2.544 122.484 119.914 0.043 0.000 2.469 19 V HA -0.250 3.887 4.120 0.029 0.000 0.251 19 V C 0.984 177.091 176.094 0.021 0.000 1.064 19 V CA 1.960 64.278 62.300 0.030 0.000 1.066 19 V CB -0.491 31.346 31.823 0.022 0.000 0.667 19 V HN 0.825 nan 8.190 nan 0.000 0.461 20 E N -1.966 118.249 120.200 0.025 0.000 2.846 20 E HA 0.227 4.594 4.350 0.029 0.000 0.211 20 E C -0.395 176.222 176.600 0.027 0.000 0.975 20 E CA -0.229 56.183 56.400 0.020 0.000 1.211 20 E CB -0.123 29.585 29.700 0.014 0.000 1.052 20 E HN 0.314 nan 8.360 nan 0.000 0.487 21 D N 0.827 121.250 120.400 0.038 0.000 2.432 21 D HA 0.203 4.860 4.640 0.029 0.000 0.265 21 D C -1.436 174.912 176.300 0.081 0.000 1.160 21 D CA -0.621 53.410 54.000 0.052 0.000 0.911 21 D CB 0.706 41.535 40.800 0.048 0.000 1.052 21 D HN 0.190 nan 8.370 nan 0.000 0.508 22 C N 6.387 125.738 119.300 0.085 0.000 2.239 22 C HA 0.780 5.258 4.460 0.029 0.000 0.323 22 C C -0.285 174.834 174.990 0.214 0.000 1.205 22 C CA -0.397 58.705 59.018 0.140 0.000 1.584 22 C CB -1.142 26.637 27.740 0.064 0.000 2.201 22 C HN 0.701 nan 8.230 nan 0.000 0.475 23 R N 3.796 124.468 120.500 0.287 0.000 2.716 23 R HA 0.640 4.997 4.340 0.029 0.000 0.271 23 R C -1.846 174.516 176.300 0.103 0.000 1.028 23 R CA -0.851 55.399 56.100 0.249 0.000 0.883 23 R CB 0.693 31.091 30.300 0.164 0.000 1.250 23 R HN 0.263 nan 8.270 nan 0.000 0.465 24 V N 2.661 122.521 119.914 -0.091 0.000 2.521 24 V HA 0.070 4.207 4.120 0.029 0.000 0.286 24 V C 0.743 176.814 176.094 -0.038 0.000 1.034 24 V CA 0.006 62.107 62.300 -0.331 0.000 1.045 24 V CB 0.461 31.901 31.823 -0.639 0.000 0.974 24 V HN 0.911 nan 8.190 nan 0.000 0.480 25 W N 3.354 124.616 121.300 -0.063 0.000 2.993 25 W HA 0.702 5.379 4.660 0.029 0.000 0.290 25 W C 0.005 176.566 176.519 0.070 0.000 1.203 25 W CA 0.328 57.696 57.345 0.038 0.000 1.582 25 W CB 0.330 29.822 29.460 0.053 0.000 1.033 25 W HN 0.600 nan 8.180 nan 0.000 0.594 26 A N 1.402 123.966 122.820 -0.426 0.000 2.549 26 A HA 0.660 4.997 4.320 0.029 0.000 0.297 26 A C -1.909 175.524 177.584 -0.251 0.000 1.061 26 A CA -0.678 51.141 52.037 -0.364 0.000 0.690 26 A CB 0.995 19.628 19.000 -0.612 0.000 1.287 26 A HN 0.362 nan 8.150 nan 0.000 0.402 27 Y N -0.552 119.649 120.300 -0.165 0.000 2.605 27 Y HA 0.913 5.480 4.550 0.028 0.000 0.343 27 Y C 0.044 175.845 175.900 -0.165 0.000 1.036 27 Y CA -0.999 57.043 58.100 -0.095 0.000 1.065 27 Y CB 1.383 39.797 38.460 -0.076 0.000 1.288 27 Y HN 1.184 nan 8.280 nan 0.000 0.481 28 G N 0.807 109.609 108.800 0.003 0.000 2.706 28 G HA2 0.546 4.523 3.960 0.029 0.000 0.297 28 G HA3 0.546 4.523 3.960 0.029 0.000 0.297 28 G C -2.429 172.499 174.900 0.046 0.000 1.403 28 G CA -0.961 44.081 45.100 -0.097 0.000 0.954 28 G HN 1.054 nan 8.290 nan 0.000 0.500 29 Y N -0.793 119.496 120.300 -0.020 0.000 2.553 29 Y HA 0.867 5.434 4.550 0.028 0.000 0.347 29 Y C -0.748 175.191 175.900 0.065 0.000 1.019 29 Y CA -2.130 55.942 58.100 -0.046 0.000 1.032 29 Y CB 2.326 40.581 38.460 -0.342 0.000 1.284 29 Y HN 0.662 nan 8.280 nan 0.000 0.466 30 M N 3.587 123.444 119.600 0.430 0.000 2.277 30 M HA 0.357 4.854 4.480 0.029 0.000 0.282 30 M C -1.858 174.681 176.300 0.399 0.000 1.074 30 M CA -0.443 55.074 55.300 0.360 0.000 0.954 30 M CB 1.772 34.430 32.600 0.096 0.000 1.672 30 M HN 1.007 nan 8.290 nan 0.000 0.471 31 N N 3.656 122.554 118.700 0.329 0.000 2.440 31 N HA 0.096 4.853 4.740 0.029 0.000 0.265 31 N C 0.685 176.227 175.510 0.052 0.000 1.239 31 N CA 0.020 53.013 53.050 -0.095 0.000 0.909 31 N CB 0.629 39.085 38.487 -0.052 0.000 1.066 31 N HN 0.731 nan 8.380 nan 0.000 0.474 32 I N 2.395 122.961 120.570 -0.008 0.000 2.614 32 I HA -0.198 3.989 4.170 0.029 0.000 0.258 32 I C 1.302 177.467 176.117 0.080 0.000 1.189 32 I CA 1.022 62.375 61.300 0.089 0.000 1.462 32 I CB -0.083 37.971 38.000 0.089 0.000 1.092 32 I HN 0.726 nan 8.210 nan 0.000 0.442 33 E N -0.379 119.827 120.200 0.010 0.000 2.624 33 E HA 0.131 4.498 4.350 0.029 0.000 0.210 33 E C -0.490 176.074 176.600 -0.060 0.000 0.997 33 E CA 0.018 56.398 56.400 -0.035 0.000 0.999 33 E CB 0.338 30.029 29.700 -0.014 0.000 1.040 33 E HN 0.116 nan 8.360 nan 0.000 0.469 34 D N 0.299 120.690 120.400 -0.015 0.000 2.634 34 D HA 0.104 4.761 4.640 0.029 0.000 0.236 34 D C 0.017 176.401 176.300 0.140 0.000 1.323 34 D CA -0.354 53.655 54.000 0.015 0.000 0.884 34 D CB -0.142 40.684 40.800 0.043 0.000 1.496 34 D HN 0.142 nan 8.370 nan 0.000 0.525 35 H N 0.163 119.251 119.070 0.030 0.000 2.518 35 H HA -0.084 4.489 4.556 0.028 0.000 0.289 35 H C 1.988 177.360 175.328 0.073 0.000 1.051 35 H CA 1.171 57.232 56.048 0.022 0.000 1.280 35 H CB 0.552 30.292 29.762 -0.038 0.000 1.380 35 H HN 0.315 nan 8.280 nan 0.000 0.566 36 S N 0.491 116.318 115.700 0.213 0.000 2.481 36 S HA -0.123 4.364 4.470 0.029 0.000 0.231 36 S C 0.958 175.730 174.600 0.288 0.000 0.996 36 S CA 0.272 58.608 58.200 0.227 0.000 0.942 36 S CB 0.113 63.400 63.200 0.144 0.000 0.768 36 S HN 0.391 nan 8.310 nan 0.000 0.520 37 E N 0.840 121.203 120.200 0.271 0.000 1.963 37 E HA 0.387 4.754 4.350 0.029 0.000 0.274 37 E C -1.122 175.699 176.600 0.368 0.000 1.061 37 E CA -0.762 55.813 56.400 0.291 0.000 0.847 37 E CB 0.305 30.186 29.700 0.302 0.000 1.083 37 E HN 0.678 nan 8.360 nan 0.000 0.402 38 Y N 1.688 122.015 120.300 0.044 0.000 2.638 38 Y HA 0.662 5.230 4.550 0.029 0.000 0.335 38 Y C -1.777 173.864 175.900 -0.432 0.000 1.155 38 Y CA -1.372 56.627 58.100 -0.168 0.000 1.046 38 Y CB 1.326 39.705 38.460 -0.134 0.000 1.303 38 Y HN 0.135 nan 8.280 nan 0.000 0.460 39 K N 2.532 122.292 120.400 -1.067 0.000 2.550 39 K HA 0.614 4.951 4.320 0.029 0.000 0.252 39 K C -2.514 173.633 176.600 -0.755 0.000 0.943 39 K CA -0.368 55.294 56.287 -1.043 0.000 0.806 39 K CB 1.595 33.446 32.500 -1.083 0.000 1.289 39 K HN 0.856 nan 8.250 nan 0.000 0.435 40 I N 3.313 123.510 120.570 -0.622 0.000 2.433 40 I HA 0.724 4.911 4.170 0.029 0.000 0.292 40 I C 0.243 175.994 176.117 -0.610 0.000 1.001 40 I CA -0.686 60.205 61.300 -0.682 0.000 1.119 40 I CB 2.195 39.691 38.000 -0.840 0.000 1.289 40 I HN 0.791 nan 8.210 nan 0.000 0.438 41 G N 3.133 111.314 108.800 -1.032 0.000 2.708 41 G HA2 0.256 4.233 3.960 0.029 0.000 0.289 41 G HA3 0.256 4.233 3.960 0.029 0.000 0.289 41 G C -0.458 174.168 174.900 -0.458 0.000 1.416 41 G CA -0.533 44.178 45.100 -0.647 0.000 0.829 41 G HN 0.601 nan 8.290 nan 0.000 0.480 42 N N -1.416 117.257 118.700 -0.046 0.000 2.214 42 N HA 0.165 4.923 4.740 0.029 0.000 0.214 42 N C -0.128 175.505 175.510 0.205 0.000 1.132 42 N CA -0.086 53.028 53.050 0.106 0.000 0.856 42 N CB 1.222 39.799 38.487 0.150 0.000 1.020 42 N HN 0.346 nan 8.380 nan 0.000 0.509 43 S N 0.359 116.250 115.700 0.320 0.000 2.647 43 S HA 0.356 4.843 4.470 0.029 0.000 0.300 43 S C 0.384 175.135 174.600 0.253 0.000 1.129 43 S CA -0.755 57.607 58.200 0.270 0.000 1.029 43 S CB 0.791 64.135 63.200 0.239 0.000 1.007 43 S HN 0.117 nan 8.310 nan 0.000 0.484 44 L N 4.569 125.852 121.223 0.100 0.000 2.093 44 L HA 0.089 4.446 4.340 0.029 0.000 0.208 44 L C 1.595 178.436 176.870 -0.050 0.000 1.085 44 L CA 2.121 56.934 54.840 -0.045 0.000 0.755 44 L CB -0.539 41.449 42.059 -0.118 0.000 0.904 44 L HN 0.688 nan 8.230 nan 0.000 0.435 45 D N -0.318 120.158 120.400 0.128 0.000 2.123 45 D HA -0.252 4.405 4.640 0.029 0.000 0.196 45 D C 2.053 178.406 176.300 0.087 0.000 0.992 45 D CA 1.537 55.673 54.000 0.226 0.000 0.833 45 D CB -0.003 40.990 40.800 0.321 0.000 0.954 45 D HN 0.570 nan 8.370 nan 0.000 0.455 46 E N -0.813 119.449 120.200 0.103 0.000 2.072 46 E HA -0.160 4.207 4.350 0.029 0.000 0.191 46 E C 1.966 178.543 176.600 -0.039 0.000 0.985 46 E CA 0.415 56.874 56.400 0.098 0.000 0.801 46 E CB -0.142 29.692 29.700 0.223 0.000 0.750 46 E HN 0.227 nan 8.360 nan 0.000 0.452 47 F N 0.804 120.499 119.950 -0.426 0.000 2.102 47 F HA -0.192 4.352 4.527 0.028 0.000 0.298 47 F C 2.084 177.727 175.800 -0.262 0.000 1.105 47 F CA 1.307 58.946 58.000 -0.602 0.000 1.239 47 F CB -0.072 38.399 39.000 -0.881 0.000 0.991 47 F HN 0.047 nan 8.300 nan 0.000 0.474 48 M N 0.413 119.753 119.600 -0.433 0.000 2.296 48 M HA -0.076 4.422 4.480 0.029 0.000 0.265 48 M C 2.427 178.385 176.300 -0.570 0.000 1.064 48 M CA 1.327 56.155 55.300 -0.786 0.000 1.109 48 M CB -1.985 29.562 32.600 -1.755 0.000 1.396 48 M HN 0.357 nan 8.290 nan 0.000 0.430 49 A N -1.037 121.613 122.820 -0.284 0.000 1.930 49 A HA -0.200 4.137 4.320 0.029 0.000 0.217 49 A C 2.048 179.548 177.584 -0.140 0.000 1.175 49 A CA 1.289 53.265 52.037 -0.103 0.000 0.627 49 A CB -1.105 17.910 19.000 0.026 0.000 0.815 49 A HN 0.677 nan 8.150 nan 0.000 0.443 50 W N 0.583 121.651 121.300 -0.388 0.000 2.381 50 W HA -0.134 4.543 4.660 0.028 0.000 0.301 50 W C 1.847 178.022 176.519 -0.573 0.000 1.205 50 W CA 1.939 59.009 57.345 -0.458 0.000 1.285 50 W CB -0.399 28.745 29.460 -0.528 0.000 1.133 50 W HN 0.077 nan 8.180 nan 0.000 0.521 51 V N 1.668 121.102 119.914 -0.799 0.000 2.324 51 V HA -0.361 3.777 4.120 0.029 0.000 0.250 51 V C 2.402 178.089 176.094 -0.679 0.000 1.060 51 V CA 2.183 63.922 62.300 -0.935 0.000 1.042 51 V CB -1.053 30.331 31.823 -0.732 0.000 0.650 51 V HN 0.281 nan 8.190 nan 0.000 0.450 52 L N 0.156 121.099 121.223 -0.467 0.000 2.141 52 L HA -0.171 4.187 4.340 0.029 0.000 0.209 52 L C 2.387 179.098 176.870 -0.265 0.000 1.094 52 L CA 1.919 56.594 54.840 -0.275 0.000 0.763 52 L CB -0.485 41.516 42.059 -0.096 0.000 0.908 52 L HN 0.508 nan 8.230 nan 0.000 0.437 53 K N -1.433 118.765 120.400 -0.337 0.000 2.354 53 K HA 0.037 4.375 4.320 0.029 0.000 0.194 53 K C 1.511 177.883 176.600 -0.380 0.000 1.038 53 K CA 0.280 56.401 56.287 -0.276 0.000 1.052 53 K CB -0.110 32.287 32.500 -0.172 0.000 0.861 53 K HN -0.061 nan 8.250 nan 0.000 0.535 54 V N 1.369 120.884 119.914 -0.664 0.000 2.719 54 V HA -0.102 4.035 4.120 0.029 0.000 0.252 54 V C 0.187 176.011 176.094 -0.450 0.000 1.065 54 V CA 1.221 63.079 62.300 -0.737 0.000 1.086 54 V CB -0.712 30.188 31.823 -1.538 0.000 0.700 54 V HN 0.653 nan 8.190 nan 0.000 0.467 55 Q N -0.393 119.155 119.800 -0.420 0.000 2.453 55 Q HA -0.199 4.158 4.340 0.029 0.000 0.330 55 Q C -0.100 175.743 176.000 -0.263 0.000 1.417 55 Q CA 0.391 56.010 55.803 -0.307 0.000 0.902 55 Q CB -1.690 26.926 28.738 -0.204 0.000 1.154 55 Q HN 0.836 nan 8.270 nan 0.000 0.395 56 A N 0.125 122.768 122.820 -0.294 0.000 2.524 56 A HA 0.723 5.060 4.320 0.029 0.000 0.286 56 A C -1.270 176.245 177.584 -0.115 0.000 1.203 56 A CA -0.826 51.137 52.037 -0.122 0.000 0.736 56 A CB 1.350 20.376 19.000 0.044 0.000 1.322 56 A HN 0.147 nan 8.150 nan 0.000 0.424 57 D N 0.631 121.062 120.400 0.051 0.000 2.280 57 D HA 0.570 5.227 4.640 0.029 0.000 0.236 57 D C -1.025 175.377 176.300 0.171 0.000 1.082 57 D CA 0.140 54.189 54.000 0.082 0.000 0.834 57 D CB 1.360 42.290 40.800 0.217 0.000 1.100 57 D HN 0.171 nan 8.370 nan 0.000 0.486 58 L N 2.475 123.716 121.223 0.031 0.000 2.334 58 L HA 0.447 4.804 4.340 0.029 0.000 0.273 58 L C -0.873 176.016 176.870 0.032 0.000 1.013 58 L CA -0.820 54.118 54.840 0.165 0.000 0.816 58 L CB 0.902 43.067 42.059 0.178 0.000 1.278 58 L HN 0.279 nan 8.230 nan 0.000 0.431 59 Y N 2.095 122.549 120.300 0.257 0.000 2.361 59 Y HA 0.592 5.160 4.550 0.029 0.000 0.337 59 Y C -0.685 175.264 175.900 0.081 0.000 0.965 59 Y CA -0.506 57.750 58.100 0.260 0.000 1.091 59 Y CB 1.584 40.188 38.460 0.240 0.000 1.182 59 Y HN 0.282 nan 8.280 nan 0.000 0.450 60 F N 1.021 121.103 119.950 0.221 0.000 2.480 60 F HA 0.333 4.877 4.527 0.028 0.000 0.329 60 F C 0.025 175.920 175.800 0.159 0.000 1.091 60 F CA -1.098 56.964 58.000 0.103 0.000 0.972 60 F CB 1.182 40.158 39.000 -0.040 0.000 1.150 60 F HN 0.466 nan 8.300 nan 0.000 0.467 61 H N 3.492 122.666 119.070 0.174 0.000 2.846 61 H HA 0.205 4.778 4.556 0.028 0.000 0.278 61 H C 0.076 175.453 175.328 0.082 0.000 1.117 61 H CA 0.137 56.245 56.048 0.099 0.000 1.406 61 H CB -0.091 29.688 29.762 0.028 0.000 1.445 61 H HN 0.654 nan 8.280 nan 0.000 0.469 62 N N 4.383 122.989 118.700 -0.157 0.000 2.792 62 N HA -0.206 4.551 4.740 0.029 0.000 0.258 62 N C 0.279 175.762 175.510 -0.045 0.000 1.118 62 N CA -0.059 52.913 53.050 -0.130 0.000 0.672 62 N CB -0.483 37.916 38.487 -0.146 0.000 0.913 62 N HN 0.493 nan 8.380 nan 0.000 0.562 63 L N 2.235 123.442 121.223 -0.027 0.000 2.129 63 L HA -0.123 4.234 4.340 0.029 0.000 0.212 63 L C 2.376 179.018 176.870 -0.379 0.000 1.087 63 L CA 2.275 57.073 54.840 -0.070 0.000 0.757 63 L CB -0.432 41.687 42.059 0.101 0.000 0.896 63 L HN 0.484 nan 8.230 nan 0.000 0.434 64 K N -1.648 118.427 120.400 -0.541 0.000 2.113 64 K HA -0.276 4.062 4.320 0.029 0.000 0.208 64 K C 2.072 178.177 176.600 -0.825 0.000 1.047 64 K CA 2.052 57.622 56.287 -1.195 0.000 0.928 64 K CB -0.319 31.788 32.500 -0.655 0.000 0.716 64 K HN 0.363 nan 8.250 nan 0.000 0.446 65 F N 0.311 119.985 119.950 -0.460 0.000 2.123 65 F HA 0.071 4.615 4.527 0.029 0.000 0.289 65 F C 2.066 177.836 175.800 -0.049 0.000 1.099 65 F CA 1.237 59.115 58.000 -0.203 0.000 1.234 65 F CB -0.478 38.472 39.000 -0.083 0.000 1.034 65 F HN 0.039 nan 8.300 nan 0.000 0.479 66 A N 0.234 123.040 122.820 -0.023 0.000 1.933 66 A HA -0.033 4.304 4.320 0.029 0.000 0.218 66 A C 2.416 179.898 177.584 -0.171 0.000 1.175 66 A CA 1.582 53.548 52.037 -0.118 0.000 0.628 66 A CB -1.834 16.764 19.000 -0.670 0.000 0.814 66 A HN 0.513 nan 8.150 nan 0.000 0.444 67 G N -0.425 108.168 108.800 -0.345 0.000 2.450 67 G HA2 -0.026 3.951 3.960 0.029 0.000 0.220 67 G HA3 -0.026 3.951 3.960 0.029 0.000 0.220 67 G C 1.677 176.557 174.900 -0.034 0.000 1.130 67 G CA 1.412 46.414 45.100 -0.164 0.000 0.760 67 G HN 0.795 nan 8.290 nan 0.000 0.557 68 A N 0.416 123.076 122.820 -0.266 0.000 1.933 68 A HA 0.116 4.453 4.320 0.029 0.000 0.218 68 A C 2.128 179.584 177.584 -0.213 0.000 1.175 68 A CA 1.349 53.281 52.037 -0.174 0.000 0.628 68 A CB -0.488 18.274 19.000 -0.397 0.000 0.814 68 A HN 0.317 nan 8.150 nan 0.000 0.444 69 F N -0.308 119.548 119.950 -0.156 0.000 2.206 69 F HA 0.012 4.556 4.527 0.028 0.000 0.298 69 F C 2.083 177.873 175.800 -0.017 0.000 1.090 69 F CA 1.005 58.933 58.000 -0.120 0.000 1.323 69 F CB -0.303 38.564 39.000 -0.222 0.000 1.028 69 F HN 0.110 nan 8.300 nan 0.000 0.492 70 I N -0.259 120.426 120.570 0.192 0.000 2.286 70 I HA -0.257 3.930 4.170 0.029 0.000 0.245 70 I C 2.201 178.370 176.117 0.086 0.000 1.104 70 I CA 1.289 62.676 61.300 0.146 0.000 1.397 70 I CB -0.370 37.678 38.000 0.081 0.000 1.072 70 I HN 0.059 nan 8.210 nan 0.000 0.417 71 I N 0.706 121.297 120.570 0.035 0.000 2.315 71 I HA -0.254 3.933 4.170 0.029 0.000 0.248 71 I C 1.951 178.061 176.117 -0.012 0.000 1.117 71 I CA 1.419 62.669 61.300 -0.082 0.000 1.404 71 I CB -0.525 37.480 38.000 0.008 0.000 1.071 71 I HN 0.253 nan 8.210 nan 0.000 0.419 72 N N 0.060 118.772 118.700 0.020 0.000 2.149 72 N HA -0.254 4.503 4.740 0.029 0.000 0.188 72 N C 1.534 177.092 175.510 0.081 0.000 1.019 72 N CA 1.485 54.541 53.050 0.011 0.000 0.857 72 N CB -0.235 38.224 38.487 -0.047 0.000 0.997 72 N HN 0.410 nan 8.380 nan 0.000 0.426 73 W N 1.054 122.336 121.300 -0.030 0.000 2.379 73 W HA 0.029 4.706 4.660 0.029 0.000 0.307 73 W C 1.607 178.135 176.519 0.014 0.000 1.200 73 W CA 0.883 58.228 57.345 -0.001 0.000 1.297 73 W CB -0.324 29.140 29.460 0.007 0.000 1.140 73 W HN -0.019 nan 8.180 nan 0.000 0.507 74 L N 0.537 121.951 121.223 0.319 0.000 2.012 74 L HA -0.266 4.091 4.340 0.029 0.000 0.210 74 L C 2.569 179.543 176.870 0.173 0.000 1.073 74 L CA 1.597 56.559 54.840 0.204 0.000 0.748 74 L CB -0.956 41.047 42.059 -0.093 0.000 0.891 74 L HN -0.033 nan 8.230 nan 0.000 0.431 75 E N 0.103 120.371 120.200 0.113 0.000 2.265 75 E HA -0.177 4.190 4.350 0.029 0.000 0.196 75 E C 2.110 178.723 176.600 0.022 0.000 0.996 75 E CA 0.975 57.449 56.400 0.123 0.000 0.832 75 E CB -0.060 29.697 29.700 0.095 0.000 0.756 75 E HN 0.492 nan 8.360 nan 0.000 0.491 76 R N 0.208 120.661 120.500 -0.080 0.000 2.317 76 R HA 0.132 4.489 4.340 0.029 0.000 0.208 76 R C 0.731 176.883 176.300 -0.247 0.000 0.914 76 R CA 0.038 56.047 56.100 -0.153 0.000 1.060 76 R CB 0.373 30.564 30.300 -0.182 0.000 1.015 76 R HN -0.020 nan 8.270 nan 0.000 0.498 77 N N -0.167 118.366 118.700 -0.278 0.000 2.433 77 N HA 0.094 4.851 4.740 0.029 0.000 0.270 77 N C 0.166 175.627 175.510 -0.082 0.000 1.354 77 N CA 0.472 53.330 53.050 -0.319 0.000 0.889 77 N CB 1.848 39.801 38.487 -0.889 0.000 1.285 77 N HN 0.292 nan 8.380 nan 0.000 0.503 78 G N 0.649 109.412 108.800 -0.061 0.000 2.179 78 G HA2 -0.286 3.691 3.960 0.029 0.000 0.260 78 G HA3 -0.286 3.691 3.960 0.029 0.000 0.260 78 G C -0.162 174.632 174.900 -0.177 0.000 0.977 78 G CA -0.126 44.899 45.100 -0.125 0.000 0.641 78 G HN 0.287 nan 8.290 nan 0.000 0.533 79 F N 2.085 122.076 119.950 0.067 0.000 2.411 79 F HA 0.548 5.092 4.527 0.029 0.000 0.350 79 F C 0.973 176.928 175.800 0.258 0.000 1.114 79 F CA -0.206 57.904 58.000 0.183 0.000 1.135 79 F CB 1.184 40.353 39.000 0.280 0.000 1.120 79 F HN 0.240 nan 8.300 nan 0.000 0.495 80 K N 1.874 122.463 120.400 0.315 0.000 2.306 80 K HA 0.399 4.736 4.320 0.029 0.000 0.236 80 K C -1.393 175.175 176.600 -0.053 0.000 1.013 80 K CA -0.928 55.487 56.287 0.213 0.000 0.857 80 K CB 1.504 34.067 32.500 0.105 0.000 1.214 80 K HN 0.648 nan 8.250 nan 0.000 0.449 81 W N 1.466 122.538 121.300 -0.380 0.000 2.238 81 W HA 0.273 4.949 4.660 0.028 0.000 0.321 81 W C -0.495 175.832 176.519 -0.319 0.000 1.293 81 W CA 0.753 57.685 57.345 -0.688 0.000 1.204 81 W CB 0.969 30.134 29.460 -0.492 0.000 1.167 81 W HN 0.608 nan 8.180 nan 0.000 0.553 82 S N 3.889 118.968 115.700 -1.034 0.000 2.562 82 S HA 0.544 5.031 4.470 0.029 0.000 0.274 82 S C 0.162 174.050 174.600 -1.186 0.000 1.160 82 S CA -0.091 57.599 58.200 -0.851 0.000 0.933 82 S CB 1.199 64.182 63.200 -0.361 0.000 1.100 82 S HN 0.817 nan 8.310 nan 0.000 0.468 83 A N 2.671 124.890 122.820 -1.003 0.000 2.072 83 A HA 0.163 4.501 4.320 0.029 0.000 0.216 83 A C 0.941 178.357 177.584 -0.280 0.000 1.156 83 A CA 0.865 52.567 52.037 -0.559 0.000 0.701 83 A CB -0.312 18.549 19.000 -0.231 0.000 0.816 83 A HN 0.779 nan 8.150 nan 0.000 0.458 84 D N 0.275 120.538 120.400 -0.228 0.000 2.338 84 D HA 0.227 4.884 4.640 0.029 0.000 0.239 84 D C 1.237 177.477 176.300 -0.100 0.000 1.095 84 D CA 0.860 54.783 54.000 -0.127 0.000 0.888 84 D CB -0.619 40.126 40.800 -0.092 0.000 0.899 84 D HN 0.480 nan 8.370 nan 0.000 0.525 85 G N 1.104 109.829 108.800 -0.126 0.000 2.356 85 G HA2 -0.313 3.664 3.960 0.029 0.000 0.296 85 G HA3 -0.313 3.664 3.960 0.029 0.000 0.296 85 G C 0.254 175.188 174.900 0.058 0.000 1.022 85 G CA 0.029 45.105 45.100 -0.040 0.000 0.961 85 G HN 0.358 nan 8.290 nan 0.000 0.510 86 L N -0.203 121.017 121.223 -0.005 0.000 2.439 86 L HA 0.364 4.721 4.340 0.029 0.000 0.261 86 L C -1.478 175.426 176.870 0.055 0.000 1.153 86 L CA -2.211 52.645 54.840 0.028 0.000 0.808 86 L CB 0.675 42.719 42.059 -0.025 0.000 1.126 86 L HN -0.049 nan 8.230 nan 0.000 0.460 87 P HA 0.016 nan 4.420 nan 0.000 0.267 87 P C -0.555 176.740 177.300 -0.007 0.000 1.200 87 P CA 0.094 63.223 63.100 0.048 0.000 0.772 87 P CB 0.238 31.961 31.700 0.038 0.000 0.855 88 N N -1.289 117.402 118.700 -0.013 0.000 2.735 88 N HA -0.130 4.627 4.740 0.029 0.000 0.248 88 N C -0.184 175.316 175.510 -0.017 0.000 1.083 88 N CA 1.546 54.451 53.050 -0.241 0.000 0.703 88 N CB -1.795 36.440 38.487 -0.420 0.000 1.005 88 N HN 0.655 nan 8.380 nan 0.000 0.550 89 T N -2.822 111.861 114.554 0.216 0.000 2.901 89 T HA 0.732 5.099 4.350 0.029 0.000 0.293 89 T C -0.464 174.399 174.700 0.271 0.000 1.084 89 T CA -0.929 61.289 62.100 0.198 0.000 1.008 89 T CB 2.371 71.201 68.868 -0.062 0.000 1.170 89 T HN 0.225 nan 8.240 nan 0.000 0.509 90 Y N 0.112 120.447 120.300 0.058 0.000 2.499 90 Y HA 0.835 5.402 4.550 0.028 0.000 0.347 90 Y C -0.648 175.078 175.900 -0.291 0.000 0.987 90 Y CA -1.282 56.790 58.100 -0.046 0.000 1.044 90 Y CB 1.359 39.833 38.460 0.022 0.000 1.245 90 Y HN 0.738 nan 8.280 nan 0.000 0.461 91 N N 0.804 119.377 118.700 -0.211 0.000 2.430 91 N HA 0.677 5.434 4.740 0.029 0.000 0.298 91 N C -1.301 174.260 175.510 0.085 0.000 1.130 91 N CA -0.256 52.568 53.050 -0.377 0.000 0.894 91 N CB 1.975 40.296 38.487 -0.278 0.000 1.209 91 N HN 0.955 nan 8.380 nan 0.000 0.503 92 T N -0.948 113.782 114.554 0.293 0.000 2.906 92 T HA 0.594 4.961 4.350 0.029 0.000 0.295 92 T C -0.252 174.600 174.700 0.254 0.000 1.061 92 T CA -0.729 61.567 62.100 0.327 0.000 1.000 92 T CB 0.572 69.665 68.868 0.374 0.000 1.103 92 T HN 0.328 nan 8.240 nan 0.000 0.486 93 I N 2.620 123.303 120.570 0.189 0.000 2.388 93 I HA 0.406 4.594 4.170 0.029 0.000 0.281 93 I C -0.736 175.482 176.117 0.168 0.000 1.046 93 I CA -0.652 60.758 61.300 0.184 0.000 1.187 93 I CB 0.502 38.617 38.000 0.192 0.000 1.351 93 I HN 0.509 nan 8.210 nan 0.000 0.472 94 I N 5.173 125.756 120.570 0.022 0.000 2.410 94 I HA 0.239 4.426 4.170 0.029 0.000 0.286 94 I C 0.669 176.773 176.117 -0.023 0.000 1.009 94 I CA -0.389 60.821 61.300 -0.151 0.000 1.111 94 I CB 1.948 39.620 38.000 -0.547 0.000 1.262 94 I HN 0.532 nan 8.210 nan 0.000 0.443 95 S N 5.936 121.688 115.700 0.087 0.000 2.608 95 S HA 0.284 4.771 4.470 0.029 0.000 0.261 95 S C 1.123 175.734 174.600 0.018 0.000 1.314 95 S CA -0.311 57.947 58.200 0.096 0.000 0.992 95 S CB 1.462 64.787 63.200 0.208 0.000 0.935 95 S HN 0.745 nan 8.310 nan 0.000 0.564 96 R N -0.456 120.059 120.500 0.025 0.000 2.090 96 R HA 0.046 4.403 4.340 0.029 0.000 0.228 96 R C 1.840 178.144 176.300 0.008 0.000 1.110 96 R CA 1.150 57.254 56.100 0.006 0.000 0.973 96 R CB -0.405 29.904 30.300 0.014 0.000 0.869 96 R HN 0.682 nan 8.270 nan 0.000 0.440 97 M N -0.350 119.268 119.600 0.029 0.000 2.629 97 M HA 0.035 4.533 4.480 0.029 0.000 0.257 97 M C 0.794 177.108 176.300 0.023 0.000 1.071 97 M CA 1.347 56.666 55.300 0.031 0.000 1.077 97 M CB 0.189 32.819 32.600 0.050 0.000 1.423 97 M HN 0.452 nan 8.290 nan 0.000 0.508 98 G N -0.086 108.721 108.800 0.011 0.000 2.165 98 G HA2 -0.167 3.810 3.960 0.029 0.000 0.226 98 G HA3 -0.167 3.810 3.960 0.029 0.000 0.226 98 G C -0.298 174.669 174.900 0.111 0.000 1.035 98 G CA -0.414 44.687 45.100 0.003 0.000 0.744 98 G HN 0.386 nan 8.290 nan 0.000 0.501 99 Q N -0.717 119.140 119.800 0.095 0.000 2.274 99 Q HA 0.439 4.796 4.340 0.029 0.000 0.256 99 Q C -0.275 175.753 176.000 0.048 0.000 0.927 99 Q CA -0.218 55.609 55.803 0.039 0.000 0.939 99 Q CB 0.969 29.669 28.738 -0.063 0.000 1.201 99 Q HN 0.398 nan 8.270 nan 0.000 0.426 100 W N 2.408 123.567 121.300 -0.236 0.000 2.351 100 W HA 0.250 4.927 4.660 0.028 0.000 0.311 100 W C 0.330 176.698 176.519 -0.252 0.000 1.168 100 W CA -0.358 56.919 57.345 -0.114 0.000 1.200 100 W CB 0.261 29.696 29.460 -0.041 0.000 1.221 100 W HN 0.678 nan 8.180 nan 0.000 0.519 101 Y N 0.879 121.348 120.300 0.283 0.000 2.589 101 Y HA 0.377 4.944 4.550 0.028 0.000 0.271 101 Y C 0.667 176.737 175.900 0.284 0.000 1.107 101 Y CA -0.192 58.062 58.100 0.256 0.000 1.273 101 Y CB 0.643 39.219 38.460 0.195 0.000 1.266 101 Y HN 0.240 nan 8.280 nan 0.000 0.504 102 M N 0.455 120.272 119.600 0.362 0.000 2.426 102 M HA 0.432 4.929 4.480 0.029 0.000 0.289 102 M C -2.505 173.882 176.300 0.145 0.000 1.168 102 M CA -0.332 55.079 55.300 0.184 0.000 0.933 102 M CB 2.050 34.758 32.600 0.180 0.000 1.750 102 M HN -0.049 nan 8.290 nan 0.000 0.494 103 I N 2.946 123.547 120.570 0.051 0.000 2.447 103 I HA 0.369 4.556 4.170 0.029 0.000 0.287 103 I C -1.247 174.862 176.117 -0.013 0.000 1.023 103 I CA -0.586 60.766 61.300 0.087 0.000 1.083 103 I CB 1.869 39.930 38.000 0.102 0.000 1.245 103 I HN 0.516 nan 8.210 nan 0.000 0.434 104 D N 7.795 128.218 120.400 0.039 0.000 2.440 104 D HA 0.472 5.129 4.640 0.029 0.000 0.239 104 D C -0.758 175.575 176.300 0.056 0.000 1.084 104 D CA -0.246 53.765 54.000 0.018 0.000 0.843 104 D CB 1.208 42.023 40.800 0.024 0.000 1.097 104 D HN 0.325 nan 8.370 nan 0.000 0.531 105 I N 3.445 124.029 120.570 0.024 0.000 2.312 105 I HA 0.220 4.407 4.170 0.029 0.000 0.290 105 I C 0.021 176.179 176.117 0.069 0.000 1.008 105 I CA -0.794 60.517 61.300 0.018 0.000 1.226 105 I CB 1.481 39.396 38.000 -0.142 0.000 1.371 105 I HN 0.298 nan 8.210 nan 0.000 0.468 106 C N 7.497 126.872 119.300 0.125 0.000 2.255 106 C HA 0.411 4.888 4.460 0.029 0.000 0.326 106 C C 1.387 176.477 174.990 0.166 0.000 1.258 106 C CA -0.448 58.621 59.018 0.085 0.000 1.676 106 C CB -0.172 27.576 27.740 0.013 0.000 2.314 106 C HN 0.855 nan 8.230 nan 0.000 0.509 107 L N 4.917 126.197 121.223 0.095 0.000 2.416 107 L HA 0.362 4.719 4.340 0.029 0.000 0.216 107 L C 1.445 178.337 176.870 0.036 0.000 1.098 107 L CA 0.970 55.874 54.840 0.107 0.000 0.840 107 L CB -0.435 41.668 42.059 0.073 0.000 0.981 107 L HN 0.980 nan 8.230 nan 0.000 0.462 108 G N -1.386 107.393 108.800 -0.035 0.000 2.373 108 G HA2 0.100 4.077 3.960 0.029 0.000 0.250 108 G HA3 0.100 4.077 3.960 0.029 0.000 0.250 108 G C -2.074 172.719 174.900 -0.179 0.000 1.304 108 G CA -0.697 44.406 45.100 0.005 0.000 0.948 108 G HN -0.148 nan 8.290 nan 0.000 0.474 109 Y N 0.557 120.854 120.300 -0.004 0.000 2.386 109 Y HA 0.620 5.187 4.550 0.028 0.000 0.334 109 Y C 0.071 175.969 175.900 -0.003 0.000 1.002 109 Y CA -0.733 57.363 58.100 -0.008 0.000 1.068 109 Y CB 2.591 41.039 38.460 -0.020 0.000 1.203 109 Y HN 0.276 nan 8.280 nan 0.000 0.443 110 K N 3.215 123.679 120.400 0.107 0.000 2.404 110 K HA 0.527 4.864 4.320 0.029 0.000 0.257 110 K C 0.439 177.089 176.600 0.083 0.000 1.026 110 K CA -0.005 56.327 56.287 0.074 0.000 0.951 110 K CB 1.296 33.816 32.500 0.034 0.000 1.203 110 K HN 0.941 nan 8.250 nan 0.000 0.446 111 G N 3.067 111.916 108.800 0.082 0.000 2.531 111 G HA2 -0.348 3.629 3.960 0.029 0.000 0.274 111 G HA3 -0.348 3.629 3.960 0.029 0.000 0.274 111 G C -0.159 174.799 174.900 0.096 0.000 1.159 111 G CA -0.332 44.807 45.100 0.066 0.000 0.969 111 G HN 0.600 nan 8.290 nan 0.000 0.554 112 K N 1.202 121.650 120.400 0.081 0.000 2.994 112 K HA 0.346 4.683 4.320 0.029 0.000 0.231 112 K C 0.575 177.257 176.600 0.137 0.000 1.174 112 K CA 0.008 56.352 56.287 0.095 0.000 1.221 112 K CB 0.388 32.916 32.500 0.047 0.000 1.166 112 K HN 0.313 nan 8.250 nan 0.000 0.453 113 R N 1.481 122.085 120.500 0.174 0.000 2.502 113 R HA 0.183 4.540 4.340 0.029 0.000 0.300 113 R C -0.922 175.378 176.300 -0.001 0.000 0.984 113 R CA -0.637 55.522 56.100 0.098 0.000 0.882 113 R CB 1.678 32.008 30.300 0.050 0.000 1.180 113 R HN 0.032 nan 8.270 nan 0.000 0.444 114 K N 3.997 124.290 120.400 -0.178 0.000 2.368 114 K HA 0.165 4.502 4.320 0.029 0.000 0.282 114 K C -0.172 176.274 176.600 -0.257 0.000 1.035 114 K CA -0.267 55.604 56.287 -0.693 0.000 0.973 114 K CB 0.573 32.636 32.500 -0.728 0.000 0.957 114 K HN 0.366 nan 8.250 nan 0.000 0.474 115 I N 6.532 126.916 120.570 -0.310 0.000 2.287 115 I HA 0.186 4.374 4.170 0.029 0.000 0.290 115 I C -0.189 175.926 176.117 -0.003 0.000 1.069 115 I CA -0.203 61.041 61.300 -0.093 0.000 1.237 115 I CB -0.289 37.656 38.000 -0.092 0.000 1.418 115 I HN 0.772 nan 8.210 nan 0.000 0.481 116 H N 1.816 120.777 119.070 -0.182 0.000 3.042 116 H HA 0.651 5.224 4.556 0.028 0.000 0.346 116 H C -1.203 174.022 175.328 -0.172 0.000 1.294 116 H CA -0.855 55.096 56.048 -0.162 0.000 1.141 116 H CB 1.410 31.077 29.762 -0.159 0.000 1.872 116 H HN 0.233 nan 8.280 nan 0.000 0.541 117 T N 2.431 116.830 114.554 -0.259 0.000 2.807 117 T HA 0.468 4.835 4.350 0.029 0.000 0.279 117 T C -0.653 173.880 174.700 -0.278 0.000 0.993 117 T CA -0.733 61.152 62.100 -0.358 0.000 0.970 117 T CB 1.414 70.052 68.868 -0.384 0.000 0.950 117 T HN 0.453 nan 8.240 nan 0.000 0.441 118 V N 4.579 124.300 119.914 -0.321 0.000 2.513 118 V HA 0.574 4.711 4.120 0.029 0.000 0.299 118 V C -0.314 175.512 176.094 -0.447 0.000 1.035 118 V CA -0.871 61.219 62.300 -0.351 0.000 0.889 118 V CB 1.581 33.186 31.823 -0.363 0.000 0.988 118 V HN 0.780 nan 8.190 nan 0.000 0.440 119 I N 4.640 124.939 120.570 -0.452 0.000 2.436 119 I HA 0.530 4.718 4.170 0.029 0.000 0.289 119 I C -0.990 174.896 176.117 -0.385 0.000 1.010 119 I CA -0.452 60.681 61.300 -0.278 0.000 1.098 119 I CB 1.444 39.437 38.000 -0.011 0.000 1.266 119 I HN 0.525 nan 8.210 nan 0.000 0.434 120 Y N 2.634 122.887 120.300 -0.078 0.000 2.650 120 Y HA 0.412 4.980 4.550 0.030 0.000 0.331 120 Y C -0.070 175.914 175.900 0.141 0.000 1.082 120 Y CA -0.872 57.211 58.100 -0.029 0.000 1.171 120 Y CB 1.252 39.564 38.460 -0.247 0.000 1.326 120 Y HN 0.390 nan 8.280 nan 0.000 0.513 121 D N -0.197 120.446 120.400 0.406 0.000 2.329 121 D HA 0.161 4.819 4.640 0.029 0.000 0.232 121 D C 0.449 176.971 176.300 0.370 0.000 1.088 121 D CA -0.206 53.980 54.000 0.311 0.000 0.835 121 D CB 1.416 42.314 40.800 0.163 0.000 1.078 121 D HN 0.555 nan 8.370 nan 0.000 0.495 122 S N 3.078 119.018 115.700 0.401 0.000 2.489 122 S HA -0.111 4.376 4.470 0.029 0.000 0.228 122 S C 1.828 176.562 174.600 0.224 0.000 0.995 122 S CA -0.105 58.314 58.200 0.365 0.000 0.934 122 S CB -0.040 63.374 63.200 0.358 0.000 0.771 122 S HN 0.447 nan 8.310 nan 0.000 0.522 123 L N 1.571 122.799 121.223 0.008 0.000 2.191 123 L HA 0.095 4.453 4.340 0.029 0.000 0.212 123 L C 2.084 178.911 176.870 -0.072 0.000 1.103 123 L CA 1.463 56.188 54.840 -0.191 0.000 0.769 123 L CB -0.439 41.395 42.059 -0.374 0.000 0.908 123 L HN 0.108 nan 8.230 nan 0.000 0.438 124 K N -0.716 119.695 120.400 0.018 0.000 2.288 124 K HA -0.120 4.217 4.320 0.029 0.000 0.201 124 K C 1.985 178.635 176.600 0.082 0.000 1.048 124 K CA 0.773 57.094 56.287 0.055 0.000 0.956 124 K CB 0.070 32.654 32.500 0.141 0.000 0.746 124 K HN 0.202 nan 8.250 nan 0.000 0.461 125 K N -0.076 120.385 120.400 0.103 0.000 2.313 125 K HA 0.218 4.555 4.320 0.029 0.000 0.197 125 K C 0.262 176.915 176.600 0.089 0.000 1.061 125 K CA 0.383 56.735 56.287 0.108 0.000 0.980 125 K CB 0.654 33.227 32.500 0.121 0.000 0.888 125 K HN -0.086 nan 8.250 nan 0.000 0.502 126 L N 2.199 123.471 121.223 0.081 0.000 2.480 126 L HA 0.346 4.703 4.340 0.029 0.000 0.253 126 L C -2.395 174.418 176.870 -0.095 0.000 1.324 126 L CA -1.392 53.528 54.840 0.134 0.000 0.916 126 L CB 1.934 44.140 42.059 0.245 0.000 1.160 126 L HN -0.110 nan 8.230 nan 0.000 0.503 127 P HA 0.154 nan 4.420 nan 0.000 0.226 127 P C -0.868 175.930 177.300 -0.837 0.000 1.783 127 P CA 0.354 63.088 63.100 -0.609 0.000 0.980 127 P CB -0.589 30.803 31.700 -0.513 0.000 1.967 128 F N 0.062 120.096 119.950 0.140 0.000 2.626 128 F HA 0.505 5.049 4.527 0.028 0.000 0.311 128 F C -2.249 173.667 175.800 0.192 0.000 1.088 128 F CA -3.170 54.905 58.000 0.126 0.000 0.949 128 F CB 0.743 39.812 39.000 0.115 0.000 1.322 128 F HN -0.224 nan 8.300 nan 0.000 0.461 129 P HA 0.035 nan 4.420 nan 0.000 0.267 129 P C 0.865 178.255 177.300 0.149 0.000 1.200 129 P CA 0.020 63.234 63.100 0.191 0.000 0.772 129 P CB 0.702 32.463 31.700 0.103 0.000 0.855 130 V N 3.012 122.958 119.914 0.054 0.000 2.324 130 V HA -0.281 3.856 4.120 0.029 0.000 0.250 130 V C 2.105 178.181 176.094 -0.031 0.000 1.060 130 V CA 1.875 64.130 62.300 -0.075 0.000 1.042 130 V CB -0.887 30.878 31.823 -0.098 0.000 0.650 130 V HN 0.637 nan 8.190 nan 0.000 0.450 131 K N -0.154 120.247 120.400 0.001 0.000 2.155 131 K HA -0.186 4.151 4.320 0.029 0.000 0.203 131 K C 2.229 178.835 176.600 0.011 0.000 1.052 131 K CA 1.225 57.515 56.287 0.005 0.000 0.948 131 K CB -0.139 32.367 32.500 0.009 0.000 0.728 131 K HN 0.390 nan 8.250 nan 0.000 0.448 132 K N 1.437 121.854 120.400 0.028 0.000 2.097 132 K HA -0.052 4.286 4.320 0.029 0.000 0.205 132 K C 2.004 178.603 176.600 -0.001 0.000 1.050 132 K CA 0.793 57.084 56.287 0.007 0.000 0.938 132 K CB 0.002 32.523 32.500 0.035 0.000 0.718 132 K HN -0.007 nan 8.250 nan 0.000 0.442 133 I N 0.826 121.429 120.570 0.055 0.000 2.226 133 I HA -0.272 3.915 4.170 0.029 0.000 0.245 133 I C 2.390 178.584 176.117 0.127 0.000 1.100 133 I CA 1.248 62.619 61.300 0.118 0.000 1.374 133 I CB -0.298 37.717 38.000 0.024 0.000 1.057 133 I HN 0.275 nan 8.210 nan 0.000 0.413 134 A N 0.378 123.217 122.820 0.032 0.000 1.877 134 A HA -0.247 4.090 4.320 0.029 0.000 0.216 134 A C 2.390 179.996 177.584 0.037 0.000 1.186 134 A CA 1.713 53.764 52.037 0.024 0.000 0.620 134 A CB -0.519 18.475 19.000 -0.010 0.000 0.822 134 A HN 0.293 nan 8.150 nan 0.000 0.443 135 K N -0.637 119.772 120.400 0.014 0.000 2.009 135 K HA -0.209 4.129 4.320 0.029 0.000 0.210 135 K C 1.246 177.833 176.600 -0.023 0.000 1.049 135 K CA 1.911 58.193 56.287 -0.008 0.000 0.929 135 K CB -0.206 32.279 32.500 -0.024 0.000 0.714 135 K HN 0.410 nan 8.250 nan 0.000 0.440 136 D N -0.599 119.778 120.400 -0.039 0.000 2.213 136 D HA -0.062 4.595 4.640 0.029 0.000 0.205 136 D C 1.449 177.641 176.300 -0.180 0.000 0.961 136 D CA 0.788 54.706 54.000 -0.136 0.000 0.853 136 D CB -0.064 40.592 40.800 -0.240 0.000 0.967 136 D HN 0.170 nan 8.370 nan 0.000 0.496 137 F N 0.746 120.639 119.950 -0.095 0.000 2.811 137 F HA 0.130 4.675 4.527 0.030 0.000 0.301 137 F C 0.418 176.185 175.800 -0.055 0.000 1.151 137 F CA 0.182 58.140 58.000 -0.070 0.000 1.412 137 F CB -0.115 38.844 39.000 -0.068 0.000 1.113 137 F HN -0.310 nan 8.300 nan 0.000 0.579 138 K N 1.105 121.553 120.400 0.079 0.000 3.585 138 K HA -0.173 4.164 4.320 0.029 0.000 0.275 138 K C -1.112 175.515 176.600 0.045 0.000 1.026 138 K CA 0.119 56.427 56.287 0.035 0.000 0.800 138 K CB -1.798 30.707 32.500 0.007 0.000 1.401 138 K HN 0.239 nan 8.250 nan 0.000 0.453 139 L N -0.134 121.113 121.223 0.040 0.000 2.341 139 L HA 0.419 4.776 4.340 0.029 0.000 0.267 139 L C 0.682 177.549 176.870 -0.004 0.000 1.009 139 L CA -1.223 53.627 54.840 0.015 0.000 0.819 139 L CB 1.959 44.018 42.059 -0.000 0.000 1.323 139 L HN -0.006 nan 8.230 nan 0.000 0.425 140 T N 1.740 116.284 114.554 -0.017 0.000 2.867 140 T HA 0.223 4.590 4.350 0.029 0.000 0.297 140 T C -0.358 174.324 174.700 -0.029 0.000 0.989 140 T CA 0.166 62.251 62.100 -0.024 0.000 1.159 140 T CB 0.716 69.564 68.868 -0.034 0.000 0.928 140 T HN 0.328 nan 8.240 nan 0.000 0.538 141 V N 6.351 126.256 119.914 -0.015 0.000 2.577 141 V HA 0.514 4.651 4.120 0.029 0.000 0.303 141 V C -0.575 175.529 176.094 0.016 0.000 1.042 141 V CA -1.017 61.282 62.300 -0.002 0.000 0.872 141 V CB 1.468 33.294 31.823 0.005 0.000 0.998 141 V HN 0.790 nan 8.190 nan 0.000 0.423 142 L N 5.081 126.327 121.223 0.037 0.000 2.417 142 L HA 0.447 4.805 4.340 0.029 0.000 0.268 142 L C 0.367 177.319 176.870 0.136 0.000 1.158 142 L CA -0.392 54.478 54.840 0.050 0.000 0.819 142 L CB 0.740 42.784 42.059 -0.025 0.000 1.112 142 L HN 0.601 nan 8.230 nan 0.000 0.458 143 K N 1.208 121.676 120.400 0.114 0.000 2.326 143 K HA 0.474 4.811 4.320 0.029 0.000 0.275 143 K C 0.404 177.152 176.600 0.246 0.000 1.018 143 K CA 1.002 57.370 56.287 0.134 0.000 0.962 143 K CB 0.902 33.450 32.500 0.081 0.000 0.953 143 K HN 0.771 nan 8.250 nan 0.000 0.475 144 G N 1.804 110.703 108.800 0.166 0.000 2.642 144 G HA2 -0.200 3.778 3.960 0.029 0.000 0.231 144 G HA3 -0.200 3.778 3.960 0.029 0.000 0.231 144 G C -0.975 173.913 174.900 -0.021 0.000 1.338 144 G CA -0.174 45.000 45.100 0.124 0.000 0.883 144 G HN 0.658 nan 8.290 nan 0.000 0.570 145 D N -1.550 118.703 120.400 -0.245 0.000 2.615 145 D HA 0.502 5.159 4.640 0.029 0.000 0.267 145 D C 0.214 176.133 176.300 -0.635 0.000 1.236 145 D CA -0.547 53.090 54.000 -0.603 0.000 0.839 145 D CB 1.945 42.646 40.800 -0.164 0.000 1.380 145 D HN 0.546 nan 8.370 nan 0.000 0.433 146 I N 1.365 121.603 120.570 -0.553 0.000 2.775 146 I HA -0.113 4.074 4.170 0.029 0.000 0.290 146 I C 0.480 176.606 176.117 0.015 0.000 1.203 146 I CA 0.358 61.585 61.300 -0.122 0.000 1.433 146 I CB 0.261 38.329 38.000 0.113 0.000 1.354 146 I HN 0.233 nan 8.210 nan 0.000 0.579 147 D N 6.118 126.497 120.400 -0.033 0.000 2.346 147 D HA -0.046 4.612 4.640 0.029 0.000 0.267 147 D C 0.630 176.854 176.300 -0.127 0.000 1.320 147 D CA 0.156 54.050 54.000 -0.176 0.000 0.951 147 D CB 0.316 41.034 40.800 -0.137 0.000 1.079 147 D HN 0.317 nan 8.370 nan 0.000 0.509 148 Y N 1.419 121.745 120.300 0.044 0.000 2.616 148 Y HA 0.020 4.587 4.550 0.029 0.000 0.296 148 Y C 1.642 177.444 175.900 -0.163 0.000 1.154 148 Y CA 0.487 58.553 58.100 -0.057 0.000 1.325 148 Y CB -0.612 37.777 38.460 -0.118 0.000 1.007 148 Y HN 0.547 nan 8.280 nan 0.000 0.542 149 H N 0.540 119.497 119.070 -0.188 0.000 2.431 149 H HA 0.094 4.667 4.556 0.029 0.000 0.295 149 H C 0.785 176.017 175.328 -0.161 0.000 1.038 149 H CA 0.124 56.092 56.048 -0.134 0.000 1.360 149 H CB 0.202 29.857 29.762 -0.179 0.000 1.433 149 H HN 0.187 nan 8.280 nan 0.000 0.536 150 K N 2.367 122.705 120.400 -0.105 0.000 2.527 150 K HA -0.100 4.237 4.320 0.029 0.000 0.278 150 K C 0.096 176.527 176.600 -0.281 0.000 0.981 150 K CA 0.085 56.252 56.287 -0.200 0.000 1.009 150 K CB 0.535 32.867 32.500 -0.280 0.000 0.895 150 K HN 0.055 nan 8.250 nan 0.000 0.493 151 E N 3.514 123.580 120.200 -0.223 0.000 2.324 151 E HA 0.006 4.373 4.350 0.029 0.000 0.271 151 E C -0.991 175.392 176.600 -0.362 0.000 1.028 151 E CA 0.451 56.721 56.400 -0.217 0.000 0.890 151 E CB 0.501 30.132 29.700 -0.114 0.000 1.004 151 E HN 0.365 nan 8.360 nan 0.000 0.431 152 R N 5.660 125.917 120.500 -0.404 0.000 2.576 152 R HA 0.309 4.666 4.340 0.029 0.000 0.283 152 R C -2.257 173.939 176.300 -0.172 0.000 1.493 152 R CA -1.718 54.056 56.100 -0.543 0.000 1.170 152 R CB 1.291 30.968 30.300 -1.038 0.000 1.189 152 R HN 0.501 nan 8.270 nan 0.000 0.542 153 P HA 0.041 nan 4.420 nan 0.000 0.275 153 P C -0.107 177.255 177.300 0.104 0.000 1.270 153 P CA -0.562 62.563 63.100 0.042 0.000 0.791 153 P CB 0.562 32.295 31.700 0.056 0.000 1.089 154 V N 0.276 120.250 119.914 0.099 0.000 2.673 154 V HA 0.283 4.420 4.120 0.029 0.000 0.303 154 V C 1.638 177.810 176.094 0.130 0.000 1.046 154 V CA 1.628 64.001 62.300 0.122 0.000 1.126 154 V CB -0.460 31.422 31.823 0.098 0.000 0.934 154 V HN 1.023 nan 8.190 nan 0.000 0.487 155 G N 3.626 112.518 108.800 0.152 0.000 2.162 155 G HA2 -0.330 3.647 3.960 0.029 0.000 0.260 155 G HA3 -0.330 3.647 3.960 0.029 0.000 0.260 155 G C 0.092 175.068 174.900 0.127 0.000 0.976 155 G CA 0.334 45.510 45.100 0.127 0.000 0.655 155 G HN 1.218 nan 8.290 nan 0.000 0.533 156 Y N 1.934 122.267 120.300 0.056 0.000 2.904 156 Y HA 0.337 4.904 4.550 0.028 0.000 0.336 156 Y C 0.682 176.620 175.900 0.064 0.000 1.263 156 Y CA 0.611 58.727 58.100 0.027 0.000 1.547 156 Y CB 0.489 38.930 38.460 -0.032 0.000 1.272 156 Y HN 0.225 nan 8.280 nan 0.000 0.596 157 K N 7.812 127.724 120.400 -0.814 0.000 2.211 157 K HA 0.347 4.685 4.320 0.029 0.000 0.275 157 K C -0.680 175.422 176.600 -0.829 0.000 1.024 157 K CA -0.597 55.341 56.287 -0.582 0.000 0.887 157 K CB 1.116 33.430 32.500 -0.309 0.000 1.084 157 K HN 0.661 nan 8.250 nan 0.000 0.463 158 I N 3.150 123.542 120.570 -0.297 0.000 2.533 158 I HA -0.069 4.118 4.170 0.029 0.000 0.284 158 I C 1.266 177.392 176.117 0.014 0.000 1.109 158 I CA 0.118 61.426 61.300 0.013 0.000 1.412 158 I CB 0.590 38.723 38.000 0.222 0.000 1.396 158 I HN 0.671 nan 8.210 nan 0.000 0.543 159 T N 3.584 118.192 114.554 0.089 0.000 2.860 159 T HA 0.190 4.557 4.350 0.029 0.000 0.299 159 T C -1.713 173.047 174.700 0.100 0.000 1.045 159 T CA -1.490 60.653 62.100 0.071 0.000 1.071 159 T CB 1.009 69.939 68.868 0.102 0.000 0.985 159 T HN 0.332 nan 8.240 nan 0.000 0.537 160 P HA -0.104 nan 4.420 nan 0.000 0.216 160 P C 1.275 178.607 177.300 0.053 0.000 1.153 160 P CA 1.148 64.245 63.100 -0.006 0.000 0.858 160 P CB 0.059 31.729 31.700 -0.049 0.000 0.789 161 E N -0.339 119.900 120.200 0.065 0.000 2.047 161 E HA -0.167 4.201 4.350 0.029 0.000 0.191 161 E C 1.981 178.682 176.600 0.169 0.000 0.987 161 E CA 1.196 57.625 56.400 0.047 0.000 0.799 161 E CB -0.731 29.027 29.700 0.096 0.000 0.752 161 E HN 0.401 nan 8.360 nan 0.000 0.449 162 E N -0.463 119.921 120.200 0.307 0.000 2.110 162 E HA -0.206 4.161 4.350 0.029 0.000 0.193 162 E C 1.837 178.632 176.600 0.324 0.000 0.988 162 E CA 0.930 57.582 56.400 0.421 0.000 0.804 162 E CB -0.236 29.751 29.700 0.479 0.000 0.745 162 E HN 0.340 nan 8.360 nan 0.000 0.458 163 Y N 1.113 121.484 120.300 0.119 0.000 2.165 163 Y HA -0.292 4.276 4.550 0.029 0.000 0.286 163 Y C 2.294 178.196 175.900 0.003 0.000 1.155 163 Y CA 1.506 59.633 58.100 0.045 0.000 1.164 163 Y CB -0.128 38.344 38.460 0.019 0.000 0.978 163 Y HN 0.029 nan 8.280 nan 0.000 0.513 164 A N -0.607 122.342 122.820 0.215 0.000 1.902 164 A HA -0.209 4.128 4.320 0.029 0.000 0.217 164 A C 1.995 179.541 177.584 -0.063 0.000 1.181 164 A CA 1.702 53.751 52.037 0.020 0.000 0.623 164 A CB -1.406 17.521 19.000 -0.121 0.000 0.818 164 A HN 0.702 nan 8.150 nan 0.000 0.443 165 Y N -0.262 120.058 120.300 0.032 0.000 2.200 165 Y HA -0.160 4.407 4.550 0.028 0.000 0.290 165 Y C 2.296 178.166 175.900 -0.050 0.000 1.137 165 Y CA 1.305 59.407 58.100 0.005 0.000 1.163 165 Y CB -0.227 38.263 38.460 0.051 0.000 0.988 165 Y HN 0.213 nan 8.280 nan 0.000 0.518 166 I N 0.120 120.743 120.570 0.088 0.000 2.179 166 I HA -0.325 3.862 4.170 0.029 0.000 0.242 166 I C 2.471 178.504 176.117 -0.139 0.000 1.088 166 I CA 1.509 62.769 61.300 -0.066 0.000 1.357 166 I CB -0.360 37.546 38.000 -0.158 0.000 1.051 166 I HN 0.116 nan 8.210 nan 0.000 0.409 167 K N 1.073 121.360 120.400 -0.189 0.000 2.097 167 K HA -0.242 4.095 4.320 0.029 0.000 0.206 167 K C 1.989 178.467 176.600 -0.204 0.000 1.049 167 K CA 1.640 57.778 56.287 -0.248 0.000 0.933 167 K CB -0.206 32.114 32.500 -0.301 0.000 0.717 167 K HN 0.351 nan 8.250 nan 0.000 0.442 168 N N 0.313 118.936 118.700 -0.129 0.000 2.106 168 N HA -0.170 4.587 4.740 0.029 0.000 0.188 168 N C 1.097 176.543 175.510 -0.107 0.000 1.029 168 N CA 1.436 54.422 53.050 -0.106 0.000 0.848 168 N CB -0.010 38.453 38.487 -0.039 0.000 1.007 168 N HN 0.186 nan 8.380 nan 0.000 0.423 169 D N 1.343 121.698 120.400 -0.076 0.000 2.104 169 D HA -0.169 4.488 4.640 0.029 0.000 0.194 169 D C 2.031 178.244 176.300 -0.144 0.000 0.994 169 D CA 1.235 55.178 54.000 -0.095 0.000 0.830 169 D CB -0.335 40.423 40.800 -0.070 0.000 0.959 169 D HN 0.608 nan 8.370 nan 0.000 0.452 170 I N -1.222 119.254 120.570 -0.156 0.000 2.439 170 I HA -0.138 4.049 4.170 0.029 0.000 0.251 170 I C 2.312 178.308 176.117 -0.201 0.000 1.139 170 I CA 1.095 62.296 61.300 -0.165 0.000 1.438 170 I CB -0.409 37.504 38.000 -0.145 0.000 1.085 170 I HN -0.098 nan 8.210 nan 0.000 0.427 171 Q N 1.487 121.136 119.800 -0.252 0.000 2.172 171 Q HA -0.081 4.276 4.340 0.029 0.000 0.200 171 Q C 2.319 178.149 176.000 -0.284 0.000 0.964 171 Q CA 1.350 56.937 55.803 -0.359 0.000 0.855 171 Q CB 0.022 28.516 28.738 -0.406 0.000 0.918 171 Q HN 0.640 nan 8.270 nan 0.000 0.444 172 I N 0.600 121.039 120.570 -0.218 0.000 2.142 172 I HA -0.298 3.889 4.170 0.029 0.000 0.240 172 I C 1.992 177.958 176.117 -0.252 0.000 1.078 172 I CA 0.773 61.953 61.300 -0.199 0.000 1.343 172 I CB -0.214 37.688 38.000 -0.163 0.000 1.046 172 I HN 0.297 nan 8.210 nan 0.000 0.405 173 I N 0.974 121.387 120.570 -0.261 0.000 2.226 173 I HA -0.245 3.942 4.170 0.029 0.000 0.245 173 I C 2.871 178.825 176.117 -0.272 0.000 1.100 173 I CA 1.582 62.709 61.300 -0.290 0.000 1.374 173 I CB -1.700 36.151 38.000 -0.248 0.000 1.057 173 I HN 0.182 nan 8.210 nan 0.000 0.413 174 A N 0.796 123.489 122.820 -0.212 0.000 1.883 174 A HA -0.237 4.100 4.320 0.029 0.000 0.217 174 A C 2.287 179.791 177.584 -0.133 0.000 1.186 174 A CA 1.909 53.857 52.037 -0.148 0.000 0.624 174 A CB -0.693 18.233 19.000 -0.123 0.000 0.822 174 A HN 0.492 nan 8.150 nan 0.000 0.444 175 E N -0.521 119.596 120.200 -0.138 0.000 2.072 175 E HA -0.044 4.324 4.350 0.029 0.000 0.191 175 E C 2.345 178.799 176.600 -0.242 0.000 0.985 175 E CA 0.880 57.224 56.400 -0.094 0.000 0.801 175 E CB -0.278 29.389 29.700 -0.055 0.000 0.750 175 E HN 0.616 nan 8.360 nan 0.000 0.452 176 A N 1.117 123.687 122.820 -0.418 0.000 1.898 176 A HA -0.134 4.203 4.320 0.029 0.000 0.216 176 A C 2.177 179.365 177.584 -0.659 0.000 1.181 176 A CA 0.949 52.518 52.037 -0.781 0.000 0.620 176 A CB -0.579 17.812 19.000 -1.016 0.000 0.819 176 A HN 0.132 nan 8.150 nan 0.000 0.442 177 L N -1.165 119.703 121.223 -0.591 0.000 2.093 177 L HA -0.151 4.206 4.340 0.029 0.000 0.208 177 L C 2.513 178.778 176.870 -1.008 0.000 1.085 177 L CA 0.913 55.239 54.840 -0.856 0.000 0.755 177 L CB -0.357 41.180 42.059 -0.869 0.000 0.904 177 L HN 0.423 nan 8.230 nan 0.000 0.435 178 L N -0.072 120.847 121.223 -0.508 0.000 2.093 178 L HA -0.173 4.185 4.340 0.029 0.000 0.208 178 L C 2.249 179.042 176.870 -0.128 0.000 1.085 178 L CA 1.616 56.323 54.840 -0.221 0.000 0.755 178 L CB -0.310 41.715 42.059 -0.057 0.000 0.904 178 L HN 0.092 nan 8.230 nan 0.000 0.435 179 I N -0.915 119.573 120.570 -0.137 0.000 2.208 179 I HA -0.325 3.862 4.170 0.029 0.000 0.245 179 I C 2.445 178.588 176.117 0.042 0.000 1.097 179 I CA 1.052 62.354 61.300 0.003 0.000 1.363 179 I CB -0.311 37.757 38.000 0.112 0.000 1.051 179 I HN 0.360 nan 8.210 nan 0.000 0.413 180 Q N 0.198 119.968 119.800 -0.051 0.000 2.046 180 Q HA -0.136 4.221 4.340 0.029 0.000 0.200 180 Q C 2.309 178.392 176.000 0.138 0.000 0.975 180 Q CA 1.768 57.593 55.803 0.035 0.000 0.836 180 Q CB -0.651 28.060 28.738 -0.044 0.000 0.896 180 Q HN 0.536 nan 8.270 nan 0.000 0.428 181 F N 1.575 121.543 119.950 0.030 0.000 2.120 181 F HA -0.211 4.332 4.527 0.028 0.000 0.300 181 F C 2.139 177.962 175.800 0.038 0.000 1.095 181 F CA 0.521 58.536 58.000 0.024 0.000 1.249 181 F CB -0.062 38.933 39.000 -0.009 0.000 0.995 181 F HN 0.045 nan 8.300 nan 0.000 0.480 182 K N 0.547 121.080 120.400 0.221 0.000 2.439 182 K HA -0.096 4.241 4.320 0.029 0.000 0.197 182 K C 1.472 178.143 176.600 0.119 0.000 1.041 182 K CA 0.775 57.145 56.287 0.139 0.000 0.970 182 K CB -0.367 32.190 32.500 0.095 0.000 0.773 182 K HN 0.486 nan 8.250 nan 0.000 0.479 183 Q N -0.837 119.047 119.800 0.140 0.000 2.392 183 Q HA 0.100 4.457 4.340 0.029 0.000 0.203 183 Q C 0.698 176.784 176.000 0.144 0.000 0.917 183 Q CA 0.484 56.365 55.803 0.131 0.000 0.939 183 Q CB 0.655 29.481 28.738 0.147 0.000 1.063 183 Q HN 0.426 nan 8.270 nan 0.000 0.516 184 G N 0.935 109.831 108.800 0.160 0.000 2.159 184 G HA2 -0.235 3.742 3.960 0.029 0.000 0.227 184 G HA3 -0.235 3.742 3.960 0.029 0.000 0.227 184 G C 0.101 175.110 174.900 0.182 0.000 0.986 184 G CA -0.362 44.827 45.100 0.149 0.000 0.651 184 G HN 0.267 nan 8.290 nan 0.000 0.523 185 L N 2.042 123.402 121.223 0.229 0.000 2.480 185 L HA 0.349 4.706 4.340 0.029 0.000 0.243 185 L C 0.890 177.946 176.870 0.311 0.000 1.315 185 L CA 0.172 55.161 54.840 0.248 0.000 1.231 185 L CB 0.166 42.377 42.059 0.253 0.000 1.444 185 L HN 0.313 nan 8.230 nan 0.000 0.409 186 D N -1.587 118.945 120.400 0.220 0.000 2.398 186 D HA 0.043 4.700 4.640 0.029 0.000 0.210 186 D C 0.900 177.221 176.300 0.035 0.000 1.094 186 D CA -0.241 53.830 54.000 0.119 0.000 0.839 186 D CB 0.311 41.081 40.800 -0.051 0.000 0.963 186 D HN 0.195 nan 8.370 nan 0.000 0.506 187 R N -0.245 120.309 120.500 0.088 0.000 2.668 187 R HA 0.325 4.682 4.340 0.029 0.000 0.268 187 R C 1.370 177.706 176.300 0.061 0.000 1.232 187 R CA -0.514 55.612 56.100 0.044 0.000 1.166 187 R CB 0.565 30.895 30.300 0.051 0.000 1.179 187 R HN 0.022 nan 8.270 nan 0.000 0.606 188 M N 0.357 119.970 119.600 0.022 0.000 2.159 188 M HA -0.111 4.387 4.480 0.029 0.000 0.263 188 M C 0.386 176.774 176.300 0.148 0.000 1.063 188 M CA 1.672 56.990 55.300 0.030 0.000 1.110 188 M CB 0.200 32.822 32.600 0.036 0.000 1.374 188 M HN 0.757 nan 8.290 nan 0.000 0.411 189 T N -4.987 109.651 114.554 0.140 0.000 2.865 189 T HA 0.680 5.047 4.350 0.029 0.000 0.294 189 T C 0.497 175.268 174.700 0.118 0.000 1.119 189 T CA -0.518 61.676 62.100 0.156 0.000 1.007 189 T CB 1.378 70.356 68.868 0.184 0.000 1.225 189 T HN 0.059 nan 8.240 nan 0.000 0.515 190 A N 0.539 123.419 122.820 0.100 0.000 1.930 190 A HA 0.264 4.601 4.320 0.029 0.000 0.217 190 A C 2.287 179.900 177.584 0.047 0.000 1.175 190 A CA 1.849 53.927 52.037 0.069 0.000 0.627 190 A CB -1.540 17.487 19.000 0.045 0.000 0.815 190 A HN 1.180 nan 8.150 nan 0.000 0.443 191 G N -1.132 107.699 108.800 0.051 0.000 2.408 191 G HA2 -0.130 3.847 3.960 0.029 0.000 0.217 191 G HA3 -0.130 3.847 3.960 0.029 0.000 0.217 191 G C 1.876 176.793 174.900 0.029 0.000 1.150 191 G CA 1.314 46.434 45.100 0.034 0.000 0.776 191 G HN 0.519 nan 8.290 nan 0.000 0.542 192 S N 0.330 116.054 115.700 0.039 0.000 2.368 192 S HA -0.123 4.364 4.470 0.029 0.000 0.225 192 S C 2.038 176.669 174.600 0.052 0.000 1.030 192 S CA 1.657 59.873 58.200 0.027 0.000 0.999 192 S CB -0.349 62.869 63.200 0.030 0.000 0.844 192 S HN 0.349 nan 8.310 nan 0.000 0.459 193 D N 0.457 120.907 120.400 0.083 0.000 2.178 193 D HA -0.055 4.603 4.640 0.029 0.000 0.201 193 D C 2.125 178.524 176.300 0.165 0.000 0.980 193 D CA 0.999 55.074 54.000 0.125 0.000 0.842 193 D CB -0.451 40.434 40.800 0.141 0.000 0.948 193 D HN 0.429 nan 8.370 nan 0.000 0.472 194 S N 0.098 115.872 115.700 0.125 0.000 2.345 194 S HA -0.118 4.369 4.470 0.029 0.000 0.220 194 S C 1.882 176.591 174.600 0.182 0.000 1.031 194 S CA 0.439 58.755 58.200 0.193 0.000 0.996 194 S CB -0.227 63.030 63.200 0.095 0.000 0.882 194 S HN 0.117 nan 8.310 nan 0.000 0.445 195 L N 2.282 123.544 121.223 0.066 0.000 2.046 195 L HA 0.040 4.397 4.340 0.029 0.000 0.208 195 L C 2.352 179.257 176.870 0.058 0.000 1.077 195 L CA 2.091 56.944 54.840 0.022 0.000 0.747 195 L CB -0.812 41.193 42.059 -0.090 0.000 0.896 195 L HN 0.309 nan 8.230 nan 0.000 0.432 196 K N -0.938 119.500 120.400 0.063 0.000 2.057 196 K HA -0.125 4.212 4.320 0.029 0.000 0.207 196 K C 1.952 178.647 176.600 0.158 0.000 1.049 196 K CA 1.341 57.665 56.287 0.062 0.000 0.931 196 K CB -0.531 32.007 32.500 0.063 0.000 0.714 196 K HN 0.480 nan 8.250 nan 0.000 0.440 197 G N 0.525 109.501 108.800 0.295 0.000 2.408 197 G HA2 -0.257 3.720 3.960 0.029 0.000 0.217 197 G HA3 -0.257 3.720 3.960 0.029 0.000 0.217 197 G C 1.283 176.515 174.900 0.554 0.000 1.150 197 G CA 0.447 45.820 45.100 0.455 0.000 0.776 197 G HN 0.388 nan 8.290 nan 0.000 0.542 198 F N 1.644 121.788 119.950 0.324 0.000 2.146 198 F HA 0.113 4.654 4.527 0.023 0.000 0.298 198 F C 2.550 178.480 175.800 0.217 0.000 1.096 198 F CA 1.371 59.495 58.000 0.207 0.000 1.275 198 F CB -0.134 38.792 39.000 -0.122 0.000 1.008 198 F HN 0.032 nan 8.300 nan 0.000 0.480 199 K N -0.026 120.345 120.400 -0.047 0.000 2.147 199 K HA -0.159 4.178 4.320 0.029 0.000 0.205 199 K C 1.658 178.209 176.600 -0.082 0.000 1.049 199 K CA 1.390 57.579 56.287 -0.163 0.000 0.936 199 K CB -0.321 32.048 32.500 -0.217 0.000 0.722 199 K HN 0.277 nan 8.250 nan 0.000 0.446 200 D N 1.018 121.427 120.400 0.015 0.000 2.144 200 D HA -0.118 4.539 4.640 0.029 0.000 0.199 200 D C 1.893 178.213 176.300 0.033 0.000 0.984 200 D CA 1.044 55.071 54.000 0.044 0.000 0.834 200 D CB -0.092 40.770 40.800 0.103 0.000 0.955 200 D HN 0.185 nan 8.370 nan 0.000 0.465 201 I N 1.130 121.731 120.570 0.051 0.000 2.162 201 I HA -0.182 4.005 4.170 0.029 0.000 0.238 201 I C 2.463 178.553 176.117 -0.044 0.000 1.076 201 I CA 0.803 62.136 61.300 0.053 0.000 1.353 201 I CB -0.259 37.853 38.000 0.187 0.000 1.063 201 I HN -0.026 nan 8.210 nan 0.000 0.408 202 I N -2.138 118.320 120.570 -0.187 0.000 3.111 202 I HA 0.102 4.289 4.170 0.029 0.000 0.272 202 I C -0.105 175.946 176.117 -0.109 0.000 1.268 202 I CA 0.257 61.444 61.300 -0.188 0.000 1.467 202 I CB -0.606 37.192 38.000 -0.337 0.000 1.087 202 I HN 0.187 nan 8.210 nan 0.000 0.467 203 T N 0.372 114.879 114.554 -0.078 0.000 0.542 203 T HA -0.149 4.218 4.350 0.029 0.000 0.774 203 T C 0.680 175.385 174.700 0.007 0.000 0.992 203 T CA 0.387 62.467 62.100 -0.032 0.000 4.076 203 T CB -0.727 68.124 68.868 -0.028 0.000 2.302 203 T HN 0.431 nan 8.240 nan 0.000 0.398 204 T N 2.123 116.683 114.554 0.010 0.000 2.788 204 T HA -0.113 4.254 4.350 0.029 0.000 0.268 204 T C 2.100 176.850 174.700 0.084 0.000 1.044 204 T CA 1.751 63.875 62.100 0.040 0.000 1.139 204 T CB -0.163 68.701 68.868 -0.006 0.000 0.867 204 T HN 0.711 nan 8.240 nan 0.000 0.454 205 K N 1.299 121.722 120.400 0.038 0.000 2.034 205 K HA -0.208 4.130 4.320 0.029 0.000 0.214 205 K C 2.320 178.931 176.600 0.019 0.000 1.051 205 K CA 1.709 58.012 56.287 0.026 0.000 0.931 205 K CB -0.142 32.358 32.500 0.001 0.000 0.715 205 K HN 0.178 nan 8.250 nan 0.000 0.446 206 K N -0.536 119.862 120.400 -0.003 0.000 2.296 206 K HA -0.102 4.235 4.320 0.029 0.000 0.200 206 K C 1.998 178.560 176.600 -0.064 0.000 1.048 206 K CA 0.692 56.939 56.287 -0.066 0.000 0.966 206 K CB -0.098 32.336 32.500 -0.109 0.000 0.754 206 K HN 0.179 nan 8.250 nan 0.000 0.466 207 F N 2.568 122.477 119.950 -0.068 0.000 2.075 207 F HA -0.198 4.346 4.527 0.027 0.000 0.297 207 F C 1.926 177.761 175.800 0.060 0.000 1.113 207 F CA 1.798 59.824 58.000 0.042 0.000 1.218 207 F CB 0.080 39.129 39.000 0.080 0.000 0.984 207 F HN -0.067 nan 8.300 nan 0.000 0.472 208 K N -0.656 119.916 120.400 0.287 0.000 2.432 208 K HA -0.039 4.298 4.320 0.029 0.000 0.196 208 K C 1.793 178.422 176.600 0.049 0.000 1.038 208 K CA 0.450 56.861 56.287 0.205 0.000 0.986 208 K CB -0.099 32.527 32.500 0.211 0.000 0.782 208 K HN 0.141 nan 8.250 nan 0.000 0.485 209 K N 1.402 121.786 120.400 -0.027 0.000 2.098 209 K HA 0.049 4.386 4.320 0.029 0.000 0.203 209 K C 1.917 178.426 176.600 -0.151 0.000 1.051 209 K CA 0.711 56.959 56.287 -0.066 0.000 0.957 209 K CB 0.028 32.486 32.500 -0.071 0.000 0.738 209 K HN 0.036 nan 8.250 nan 0.000 0.447 210 V N 0.201 119.903 119.914 -0.353 0.000 2.649 210 V HA -0.016 4.121 4.120 0.029 0.000 0.248 210 V C 0.606 176.177 176.094 -0.873 0.000 1.054 210 V CA 0.921 62.842 62.300 -0.632 0.000 1.073 210 V CB -0.134 31.077 31.823 -1.021 0.000 0.699 210 V HN 0.065 nan 8.190 nan 0.000 0.463 211 F N 1.952 121.629 119.950 -0.455 0.000 2.449 211 F HA 0.404 4.947 4.527 0.026 0.000 0.329 211 F C -2.298 173.388 175.800 -0.190 0.000 1.245 211 F CA -2.247 55.360 58.000 -0.655 0.000 1.193 211 F CB 0.776 39.268 39.000 -0.846 0.000 1.425 211 F HN 0.065 nan 8.300 nan 0.000 0.544 212 P HA 0.052 nan 4.420 nan 0.000 0.272 212 P C -0.158 177.322 177.300 0.301 0.000 1.223 212 P CA -0.119 63.097 63.100 0.194 0.000 0.784 212 P CB 0.973 32.772 31.700 0.165 0.000 0.923 213 T N 3.292 117.985 114.554 0.230 0.000 2.799 213 T HA 0.237 4.604 4.350 0.029 0.000 0.296 213 T C 0.575 175.377 174.700 0.169 0.000 0.947 213 T CA -0.096 62.126 62.100 0.203 0.000 1.141 213 T CB -0.291 68.663 68.868 0.144 0.000 0.891 213 T HN 0.175 nan 8.240 nan 0.000 0.533 214 L N 2.807 124.129 121.223 0.164 0.000 2.421 214 L HA 0.387 4.744 4.340 0.029 0.000 0.263 214 L C 1.293 178.203 176.870 0.066 0.000 1.122 214 L CA -0.999 53.912 54.840 0.118 0.000 0.804 214 L CB 0.800 42.922 42.059 0.106 0.000 1.150 214 L HN 0.726 nan 8.230 nan 0.000 0.457 215 S N 1.082 116.810 115.700 0.047 0.000 2.566 215 S HA 0.042 4.529 4.470 0.029 0.000 0.280 215 S C 1.142 175.743 174.600 0.003 0.000 1.343 215 S CA -0.444 57.770 58.200 0.024 0.000 1.036 215 S CB 0.522 63.732 63.200 0.017 0.000 0.866 215 S HN 0.572 nan 8.310 nan 0.000 0.526 216 L N 2.572 123.792 121.223 -0.005 0.000 2.079 216 L HA -0.041 4.316 4.340 0.029 0.000 0.210 216 L C 2.824 179.663 176.870 -0.052 0.000 1.081 216 L CA 1.672 56.497 54.840 -0.025 0.000 0.752 216 L CB -1.242 40.807 42.059 -0.017 0.000 0.896 216 L HN 1.006 nan 8.230 nan 0.000 0.433 217 G N -0.363 108.411 108.800 -0.043 0.000 2.404 217 G HA2 -0.253 3.724 3.960 0.029 0.000 0.215 217 G HA3 -0.253 3.724 3.960 0.029 0.000 0.215 217 G C 1.525 176.365 174.900 -0.100 0.000 1.174 217 G CA 0.468 45.531 45.100 -0.063 0.000 0.780 217 G HN 0.168 nan 8.290 nan 0.000 0.537 218 L N 1.102 122.287 121.223 -0.063 0.000 2.046 218 L HA -0.026 4.331 4.340 0.029 0.000 0.208 218 L C 2.276 179.084 176.870 -0.104 0.000 1.077 218 L CA 2.475 57.278 54.840 -0.062 0.000 0.747 218 L CB -0.712 41.342 42.059 -0.008 0.000 0.896 218 L HN 0.330 nan 8.230 nan 0.000 0.432 219 D N -0.994 119.350 120.400 -0.094 0.000 2.144 219 D HA -0.266 4.391 4.640 0.029 0.000 0.199 219 D C 2.271 178.437 176.300 -0.223 0.000 0.984 219 D CA 1.303 55.229 54.000 -0.123 0.000 0.834 219 D CB -0.037 40.714 40.800 -0.083 0.000 0.955 219 D HN 0.296 nan 8.370 nan 0.000 0.465 220 K N 0.140 120.378 120.400 -0.270 0.000 2.057 220 K HA -0.188 4.150 4.320 0.029 0.000 0.207 220 K C 2.003 178.045 176.600 -0.930 0.000 1.049 220 K CA 1.561 57.590 56.287 -0.429 0.000 0.931 220 K CB -0.095 32.218 32.500 -0.311 0.000 0.714 220 K HN 0.395 nan 8.250 nan 0.000 0.440 221 E N -0.126 119.555 120.200 -0.866 0.000 2.170 221 E HA -0.080 4.287 4.350 0.029 0.000 0.191 221 E C 1.894 178.068 176.600 -0.710 0.000 0.981 221 E CA 0.645 56.295 56.400 -1.249 0.000 0.830 221 E CB -0.153 29.168 29.700 -0.632 0.000 0.775 221 E HN 0.027 nan 8.360 nan 0.000 0.470 222 V N 1.926 121.643 119.914 -0.328 0.000 2.282 222 V HA -0.284 3.853 4.120 0.029 0.000 0.249 222 V C 2.699 178.695 176.094 -0.163 0.000 1.057 222 V CA 2.351 64.586 62.300 -0.109 0.000 1.032 222 V CB -0.726 31.077 31.823 -0.033 0.000 0.645 222 V HN 0.296 nan 8.190 nan 0.000 0.447 223 R N -1.246 119.090 120.500 -0.274 0.000 2.193 223 R HA -0.167 4.190 4.340 0.029 0.000 0.229 223 R C 2.262 178.527 176.300 -0.058 0.000 1.110 223 R CA 1.456 57.471 56.100 -0.140 0.000 0.988 223 R CB -0.356 29.851 30.300 -0.154 0.000 0.871 223 R HN 0.669 nan 8.270 nan 0.000 0.458 224 Y N -0.766 119.401 120.300 -0.222 0.000 2.256 224 Y HA -0.206 4.362 4.550 0.029 0.000 0.288 224 Y C 2.096 177.956 175.900 -0.067 0.000 1.155 224 Y CA 0.331 58.245 58.100 -0.309 0.000 1.203 224 Y CB -0.001 37.894 38.460 -0.942 0.000 0.980 224 Y HN 0.213 nan 8.280 nan 0.000 0.530 225 A N -1.361 121.555 122.820 0.160 0.000 2.307 225 A HA 0.001 4.338 4.320 0.029 0.000 0.218 225 A C -0.360 177.290 177.584 0.110 0.000 1.228 225 A CA -0.088 52.044 52.037 0.158 0.000 0.857 225 A CB -0.655 18.429 19.000 0.141 0.000 0.897 225 A HN 0.387 nan 8.150 nan 0.000 0.495 226 Y N 1.149 121.437 120.300 -0.019 0.000 2.385 226 Y HA 0.631 5.198 4.550 0.028 0.000 0.341 226 Y C 0.107 176.017 175.900 0.016 0.000 0.965 226 Y CA -1.368 56.717 58.100 -0.025 0.000 1.180 226 Y CB 0.165 38.608 38.460 -0.028 0.000 1.139 226 Y HN 0.237 nan 8.280 nan 0.000 0.502 227 R N 2.774 123.121 120.500 -0.254 0.000 2.855 227 R HA 0.659 5.016 4.340 0.029 0.000 0.266 227 R C 0.006 176.168 176.300 -0.230 0.000 1.034 227 R CA -0.737 55.220 56.100 -0.238 0.000 0.944 227 R CB 1.794 32.055 30.300 -0.066 0.000 1.219 227 R HN 0.825 nan 8.270 nan 0.000 0.474 228 G N -0.399 108.340 108.800 -0.101 0.000 2.882 228 G HA2 0.449 4.426 3.960 0.029 0.000 0.164 228 G HA3 0.449 4.426 3.960 0.029 0.000 0.164 228 G C -0.399 174.588 174.900 0.144 0.000 1.429 228 G CA -0.457 44.658 45.100 0.025 0.000 1.059 228 G HN 0.538 nan 8.290 nan 0.000 0.581 229 G N -1.239 107.679 108.800 0.197 0.000 2.425 229 G HA2 0.431 4.408 3.960 0.029 0.000 0.302 229 G HA3 0.431 4.408 3.960 0.029 0.000 0.302 229 G C -1.083 173.983 174.900 0.277 0.000 1.159 229 G CA -0.558 44.690 45.100 0.246 0.000 0.865 229 G HN 0.329 nan 8.290 nan 0.000 0.515 230 F N 2.234 122.256 119.950 0.120 0.000 2.466 230 F HA 0.407 4.951 4.527 0.028 0.000 0.363 230 F C 0.319 176.152 175.800 0.055 0.000 1.109 230 F CA -0.393 57.652 58.000 0.075 0.000 1.161 230 F CB 0.539 39.514 39.000 -0.040 0.000 1.117 230 F HN 0.203 nan 8.300 nan 0.000 0.539 231 T N 6.507 120.881 114.554 -0.299 0.000 2.864 231 T HA 0.277 4.644 4.350 0.029 0.000 0.310 231 T C -1.723 172.769 174.700 -0.346 0.000 1.040 231 T CA -0.359 61.561 62.100 -0.300 0.000 0.977 231 T CB 0.258 69.118 68.868 -0.015 0.000 0.976 231 T HN 0.613 nan 8.240 nan 0.000 0.459 232 W N 5.135 125.918 121.300 -0.862 0.000 3.326 232 W HA 0.620 5.297 4.660 0.028 0.000 0.333 232 W C -2.498 173.760 176.519 -0.434 0.000 1.108 232 W CA -1.144 55.797 57.345 -0.673 0.000 1.245 232 W CB 1.011 29.767 29.460 -1.174 0.000 1.331 232 W HN 0.481 nan 8.180 nan 0.000 0.464 233 L N 7.307 128.113 121.223 -0.694 0.000 2.276 233 L HA 0.436 4.793 4.340 0.029 0.000 0.286 233 L C 0.107 176.314 176.870 -1.106 0.000 1.024 233 L CA -0.327 54.153 54.840 -0.601 0.000 0.826 233 L CB 0.622 42.631 42.059 -0.083 0.000 1.211 233 L HN 0.498 nan 8.230 nan 0.000 0.422 234 N N 3.232 121.113 118.700 -1.366 0.000 2.315 234 N HA -0.132 4.626 4.740 0.029 0.000 0.270 234 N C 0.605 175.922 175.510 -0.323 0.000 1.329 234 N CA 0.457 52.985 53.050 -0.869 0.000 0.860 234 N CB 0.511 38.761 38.487 -0.396 0.000 1.095 234 N HN 0.629 nan 8.380 nan 0.000 0.487 235 D N 2.960 123.244 120.400 -0.194 0.000 2.221 235 D HA -0.170 4.487 4.640 0.029 0.000 0.204 235 D C 1.625 177.853 176.300 -0.120 0.000 0.982 235 D CA 0.744 54.689 54.000 -0.092 0.000 0.857 235 D CB 0.098 40.894 40.800 -0.007 0.000 0.934 235 D HN 0.628 nan 8.370 nan 0.000 0.475 236 R N -0.515 119.859 120.500 -0.210 0.000 2.117 236 R HA -0.153 4.205 4.340 0.029 0.000 0.243 236 R C 1.586 177.577 176.300 -0.514 0.000 1.143 236 R CA 1.280 57.133 56.100 -0.412 0.000 0.968 236 R CB -0.233 29.683 30.300 -0.640 0.000 0.863 236 R HN 0.178 nan 8.270 nan 0.000 0.444 237 F N 0.141 120.030 119.950 -0.102 0.000 2.695 237 F HA 0.223 4.768 4.527 0.029 0.000 0.303 237 F C 0.560 176.337 175.800 -0.038 0.000 1.091 237 F CA -0.431 57.524 58.000 -0.074 0.000 1.300 237 F CB 0.257 39.172 39.000 -0.141 0.000 1.071 237 F HN -0.172 nan 8.300 nan 0.000 0.578 238 K N 2.211 122.653 120.400 0.071 0.000 2.453 238 K HA -0.086 4.251 4.320 0.029 0.000 0.280 238 K C 0.400 177.042 176.600 0.070 0.000 1.045 238 K CA 0.615 56.937 56.287 0.059 0.000 1.059 238 K CB -0.077 32.430 32.500 0.013 0.000 0.901 238 K HN 0.367 nan 8.250 nan 0.000 0.475 239 E N 1.262 121.516 120.200 0.089 0.000 3.286 239 E HA -0.236 4.131 4.350 0.029 0.000 0.292 239 E C -0.924 175.734 176.600 0.097 0.000 0.928 239 E CA 0.822 57.263 56.400 0.069 0.000 0.982 239 E CB -0.640 29.078 29.700 0.030 0.000 1.500 239 E HN 0.598 nan 8.360 nan 0.000 0.441 240 K N 1.173 121.658 120.400 0.142 0.000 2.182 240 K HA 0.287 4.624 4.320 0.029 0.000 0.262 240 K C 0.016 176.740 176.600 0.206 0.000 0.957 240 K CA -0.542 55.840 56.287 0.158 0.000 0.842 240 K CB 1.576 34.172 32.500 0.160 0.000 1.099 240 K HN 0.033 nan 8.250 nan 0.000 0.438 241 E N 4.511 124.830 120.200 0.199 0.000 2.290 241 E HA 0.117 4.484 4.350 0.029 0.000 0.277 241 E C -0.351 176.389 176.600 0.233 0.000 1.035 241 E CA -0.138 56.410 56.400 0.247 0.000 0.873 241 E CB 0.494 30.335 29.700 0.235 0.000 1.029 241 E HN 0.485 nan 8.360 nan 0.000 0.419 242 I N 0.613 121.343 120.570 0.266 0.000 2.957 242 I HA 0.671 4.859 4.170 0.029 0.000 0.310 242 I C 0.576 176.845 176.117 0.252 0.000 1.063 242 I CA -1.034 60.423 61.300 0.262 0.000 1.033 242 I CB 1.690 39.868 38.000 0.297 0.000 1.230 242 I HN 0.486 nan 8.210 nan 0.000 0.447 243 G N 2.098 111.029 108.800 0.219 0.000 2.735 243 G HA2 0.248 4.225 3.960 0.029 0.000 0.192 243 G HA3 0.248 4.225 3.960 0.029 0.000 0.192 243 G C -0.305 174.732 174.900 0.229 0.000 1.547 243 G CA -0.559 44.647 45.100 0.177 0.000 1.080 243 G HN 0.793 nan 8.290 nan 0.000 0.569 244 E N -0.438 119.819 120.200 0.095 0.000 2.392 244 E HA 0.454 4.822 4.350 0.029 0.000 0.264 244 E C 0.273 176.688 176.600 -0.307 0.000 1.024 244 E CA 0.456 56.821 56.400 -0.058 0.000 0.903 244 E CB 1.003 30.694 29.700 -0.016 0.000 0.963 244 E HN 0.588 nan 8.360 nan 0.000 0.432 245 G N 1.381 109.592 108.800 -0.982 0.000 2.606 245 G HA2 0.582 4.559 3.960 0.029 0.000 0.300 245 G HA3 0.582 4.559 3.960 0.029 0.000 0.300 245 G C -1.253 172.980 174.900 -1.112 0.000 1.360 245 G CA -0.814 43.637 45.100 -1.082 0.000 0.783 245 G HN 0.454 nan 8.290 nan 0.000 0.484 246 M N -1.012 118.265 119.600 -0.539 0.000 2.520 246 M HA 0.794 5.291 4.480 0.029 0.000 0.283 246 M C -1.807 174.454 176.300 -0.065 0.000 1.237 246 M CA -1.009 54.147 55.300 -0.241 0.000 0.885 246 M CB 2.182 34.620 32.600 -0.269 0.000 1.727 246 M HN 0.355 nan 8.290 nan 0.000 0.468 247 V N 2.195 122.060 119.914 -0.082 0.000 2.448 247 V HA 0.588 4.725 4.120 0.029 0.000 0.295 247 V C -1.262 174.770 176.094 -0.103 0.000 1.025 247 V CA -0.312 61.926 62.300 -0.102 0.000 0.859 247 V CB 1.663 33.370 31.823 -0.194 0.000 0.988 247 V HN 0.733 nan 8.190 nan 0.000 0.431 248 F N 2.208 122.256 119.950 0.163 0.000 2.443 248 F HA 0.606 5.149 4.527 0.027 0.000 0.335 248 F C 0.082 176.154 175.800 0.453 0.000 1.104 248 F CA -0.448 57.738 58.000 0.309 0.000 1.013 248 F CB 1.776 40.923 39.000 0.245 0.000 1.136 248 F HN 0.435 nan 8.300 nan 0.000 0.470 249 D N 1.713 122.446 120.400 0.556 0.000 2.696 249 D HA 0.423 5.080 4.640 0.029 0.000 0.251 249 D C -1.096 175.301 176.300 0.160 0.000 1.188 249 D CA -0.231 53.968 54.000 0.332 0.000 0.876 249 D CB 1.964 42.875 40.800 0.184 0.000 1.334 249 D HN 0.144 nan 8.370 nan 0.000 0.540 250 V N 3.778 123.594 119.914 -0.163 0.000 2.655 250 V HA 0.076 4.213 4.120 0.029 0.000 0.300 250 V C 0.516 176.529 176.094 -0.135 0.000 1.044 250 V CA -0.336 61.729 62.300 -0.391 0.000 1.095 250 V CB 0.474 31.887 31.823 -0.682 0.000 0.952 250 V HN 0.527 nan 8.190 nan 0.000 0.485 251 N N 3.474 122.129 118.700 -0.075 0.000 2.402 251 N HA 0.084 4.841 4.740 0.029 0.000 0.259 251 N C 0.265 175.755 175.510 -0.033 0.000 1.167 251 N CA 0.152 53.191 53.050 -0.017 0.000 0.949 251 N CB 0.708 39.209 38.487 0.025 0.000 1.212 251 N HN 0.811 nan 8.380 nan 0.000 0.493 252 S N 0.916 116.598 115.700 -0.031 0.000 3.430 252 S HA -0.177 4.310 4.470 0.029 0.000 0.442 252 S C 1.137 175.725 174.600 -0.020 0.000 0.845 252 S CA -0.068 58.120 58.200 -0.020 0.000 1.357 252 S CB -0.930 62.276 63.200 0.010 0.000 0.925 252 S HN 0.580 nan 8.310 nan 0.000 0.642 253 L N 2.620 123.815 121.223 -0.047 0.000 2.027 253 L HA -0.017 4.340 4.340 0.029 0.000 0.206 253 L C 1.847 178.815 176.870 0.163 0.000 1.074 253 L CA 1.787 56.629 54.840 0.002 0.000 0.745 253 L CB -0.492 41.556 42.059 -0.018 0.000 0.898 253 L HN 0.776 nan 8.230 nan 0.000 0.433 254 Y N -0.376 119.860 120.300 -0.107 0.000 2.163 254 Y HA -0.135 4.431 4.550 0.027 0.000 0.288 254 Y C -0.032 175.803 175.900 -0.110 0.000 1.136 254 Y CA 0.646 58.647 58.100 -0.166 0.000 1.147 254 Y CB -1.585 36.666 38.460 -0.349 0.000 0.987 254 Y HN 0.274 nan 8.280 nan 0.000 0.509 255 P HA -0.212 nan 4.420 nan 0.000 0.217 255 P C 1.295 178.658 177.300 0.105 0.000 1.148 255 P CA 2.107 65.258 63.100 0.085 0.000 0.828 255 P CB -0.146 31.622 31.700 0.114 0.000 0.783 256 A N -0.299 122.567 122.820 0.077 0.000 1.908 256 A HA -0.255 4.082 4.320 0.029 0.000 0.218 256 A C 2.207 179.841 177.584 0.083 0.000 1.181 256 A CA 1.588 53.668 52.037 0.072 0.000 0.627 256 A CB -1.160 17.852 19.000 0.020 0.000 0.818 256 A HN 0.127 nan 8.150 nan 0.000 0.445 257 Q N -0.493 119.334 119.800 0.045 0.000 2.046 257 Q HA -0.086 4.271 4.340 0.029 0.000 0.200 257 Q C 2.155 178.153 176.000 -0.004 0.000 0.975 257 Q CA 1.612 57.412 55.803 -0.006 0.000 0.836 257 Q CB -0.647 28.103 28.738 0.020 0.000 0.896 257 Q HN 0.778 nan 8.270 nan 0.000 0.428 258 M N -0.681 118.916 119.600 -0.004 0.000 2.149 258 M HA -0.210 4.287 4.480 0.029 0.000 0.261 258 M C 2.009 178.433 176.300 0.207 0.000 1.064 258 M CA 1.544 56.829 55.300 -0.025 0.000 1.102 258 M CB -0.423 31.975 32.600 -0.338 0.000 1.369 258 M HN 0.139 nan 8.290 nan 0.000 0.408 259 Y N 0.245 120.594 120.300 0.081 0.000 2.263 259 Y HA -0.215 4.336 4.550 0.001 0.000 0.292 259 Y C 2.455 178.398 175.900 0.071 0.000 1.130 259 Y CA 1.807 59.979 58.100 0.120 0.000 1.179 259 Y CB 0.282 38.804 38.460 0.104 0.000 0.998 259 Y HN 0.300 nan 8.280 nan 0.000 0.532 260 S N -1.883 113.892 115.700 0.124 0.000 2.651 260 S HA 0.320 4.807 4.470 0.029 0.000 0.259 260 S C 0.266 174.783 174.600 -0.138 0.000 1.073 260 S CA -0.624 57.582 58.200 0.009 0.000 1.090 260 S CB 0.216 63.473 63.200 0.095 0.000 1.042 260 S HN -0.038 nan 8.310 nan 0.000 0.581 261 R N 1.473 121.822 120.500 -0.251 0.000 2.582 261 R HA 0.375 4.732 4.340 0.029 0.000 0.271 261 R C -0.406 175.717 176.300 -0.295 0.000 1.078 261 R CA -0.785 54.974 56.100 -0.568 0.000 1.127 261 R CB 0.212 29.833 30.300 -1.131 0.000 1.038 261 R HN 0.328 nan 8.270 nan 0.000 0.500 262 L N 3.015 124.093 121.223 -0.243 0.000 2.477 262 L HA 0.180 4.537 4.340 0.029 0.000 0.272 262 L C -0.685 176.264 176.870 0.131 0.000 1.157 262 L CA 0.772 55.620 54.840 0.013 0.000 0.889 262 L CB 0.040 42.161 42.059 0.105 0.000 1.158 262 L HN 0.402 nan 8.230 nan 0.000 0.473 263 L N 7.089 128.362 121.223 0.083 0.000 2.409 263 L HA 0.624 4.981 4.340 0.029 0.000 0.262 263 L C -2.315 174.576 176.870 0.035 0.000 0.992 263 L CA -1.854 53.029 54.840 0.072 0.000 0.817 263 L CB 2.566 44.724 42.059 0.166 0.000 1.350 263 L HN 0.500 nan 8.230 nan 0.000 0.411 264 P HA 0.213 nan 4.420 nan 0.000 0.278 264 P C -1.820 175.686 177.300 0.343 0.000 1.238 264 P CA -0.012 63.073 63.100 -0.026 0.000 0.794 264 P CB 0.902 32.341 31.700 -0.435 0.000 0.955 265 Y N -1.019 119.384 120.300 0.171 0.000 2.655 265 Y HA 0.669 5.238 4.550 0.032 0.000 0.336 265 Y C 0.196 176.156 175.900 0.101 0.000 1.154 265 Y CA -0.427 57.677 58.100 0.006 0.000 1.055 265 Y CB 0.729 39.012 38.460 -0.296 0.000 1.295 265 Y HN 0.919 nan 8.280 nan 0.000 0.465 266 G N 1.214 110.013 108.800 -0.001 0.000 2.693 266 G HA2 -0.120 3.857 3.960 0.029 0.000 0.226 266 G HA3 -0.120 3.857 3.960 0.029 0.000 0.226 266 G C -1.100 173.965 174.900 0.275 0.000 1.354 266 G CA -0.297 44.828 45.100 0.041 0.000 0.873 266 G HN 0.856 nan 8.290 nan 0.000 0.562 267 E N 1.819 122.134 120.200 0.192 0.000 2.313 267 E HA 0.380 4.747 4.350 0.029 0.000 0.276 267 E C -1.671 175.036 176.600 0.178 0.000 1.031 267 E CA -1.110 55.416 56.400 0.210 0.000 0.857 267 E CB 1.341 31.122 29.700 0.135 0.000 1.040 267 E HN 0.390 nan 8.360 nan 0.000 0.408 268 P HA 0.272 nan 4.420 nan 0.000 0.276 268 P C -0.188 177.040 177.300 -0.120 0.000 1.244 268 P CA -0.204 62.770 63.100 -0.210 0.000 0.801 268 P CB 0.921 32.266 31.700 -0.593 0.000 1.006 269 I N 0.974 121.429 120.570 -0.192 0.000 2.378 269 I HA 0.193 4.380 4.170 0.029 0.000 0.291 269 I C 0.250 176.317 176.117 -0.082 0.000 0.992 269 I CA -1.235 59.954 61.300 -0.185 0.000 1.154 269 I CB 1.878 39.638 38.000 -0.401 0.000 1.315 269 I HN 0.005 nan 8.210 nan 0.000 0.448 270 V N 7.026 126.907 119.914 -0.056 0.000 2.715 270 V HA 0.146 4.283 4.120 0.029 0.000 0.299 270 V C -0.181 175.943 176.094 0.050 0.000 1.054 270 V CA 0.157 62.430 62.300 -0.045 0.000 1.077 270 V CB 0.454 32.252 31.823 -0.042 0.000 0.972 270 V HN 0.556 nan 8.190 nan 0.000 0.484 271 F N 1.944 121.890 119.950 -0.007 0.000 2.603 271 F HA 0.849 5.392 4.527 0.028 0.000 0.317 271 F C -0.445 175.367 175.800 0.019 0.000 1.066 271 F CA -1.140 56.852 58.000 -0.013 0.000 0.941 271 F CB 1.428 40.416 39.000 -0.021 0.000 1.291 271 F HN 0.289 nan 8.300 nan 0.000 0.472 272 E N 1.014 121.333 120.200 0.199 0.000 2.212 272 E HA 0.561 4.928 4.350 0.029 0.000 0.270 272 E C 0.529 177.263 176.600 0.223 0.000 0.956 272 E CA 0.177 56.644 56.400 0.111 0.000 0.825 272 E CB 1.419 31.157 29.700 0.062 0.000 1.167 272 E HN 1.113 nan 8.360 nan 0.000 0.400 273 G N 2.713 111.604 108.800 0.151 0.000 2.566 273 G HA2 -0.329 3.648 3.960 0.029 0.000 0.280 273 G HA3 -0.329 3.648 3.960 0.029 0.000 0.280 273 G C -0.091 174.991 174.900 0.303 0.000 1.225 273 G CA 0.282 45.487 45.100 0.176 0.000 0.966 273 G HN 0.499 nan 8.290 nan 0.000 0.560 274 K N 0.204 120.690 120.400 0.145 0.000 2.297 274 K HA 0.389 4.726 4.320 0.029 0.000 0.286 274 K C 0.255 176.773 176.600 -0.137 0.000 1.053 274 K CA -0.573 55.685 56.287 -0.048 0.000 0.940 274 K CB 0.325 32.565 32.500 -0.435 0.000 1.019 274 K HN 0.603 nan 8.250 nan 0.000 0.475 275 Y N 3.905 123.959 120.300 -0.410 0.000 2.810 275 Y HA -0.021 4.546 4.550 0.028 0.000 0.332 275 Y C -0.762 174.776 175.900 -0.603 0.000 1.243 275 Y CA 0.228 57.694 58.100 -1.056 0.000 1.537 275 Y CB 0.467 38.097 38.460 -1.383 0.000 1.265 275 Y HN 0.212 nan 8.280 nan 0.000 0.572 276 V N 8.505 127.712 119.914 -1.178 0.000 2.427 276 V HA 0.015 4.152 4.120 0.029 0.000 0.286 276 V C -0.215 175.187 176.094 -1.155 0.000 1.034 276 V CA -1.243 60.567 62.300 -0.816 0.000 0.893 276 V CB 1.122 32.657 31.823 -0.479 0.000 0.982 276 V HN 0.943 nan 8.190 nan 0.000 0.452 277 W N 5.656 126.506 121.300 -0.751 0.000 2.385 277 W HA 0.048 4.724 4.660 0.026 0.000 0.336 277 W C -0.685 175.650 176.519 -0.306 0.000 1.351 277 W CA 0.399 57.492 57.345 -0.420 0.000 1.295 277 W CB 0.606 29.996 29.460 -0.116 0.000 1.239 277 W HN 0.620 nan 8.180 nan 0.000 0.565 278 D N 5.545 125.325 120.400 -1.034 0.000 2.473 278 D HA -0.005 4.652 4.640 0.029 0.000 0.253 278 D C 1.232 176.868 176.300 -1.107 0.000 1.233 278 D CA -0.228 53.282 54.000 -0.817 0.000 0.908 278 D CB 1.055 41.636 40.800 -0.364 0.000 1.170 278 D HN 0.641 nan 8.370 nan 0.000 0.558 279 E N 2.456 122.040 120.200 -1.027 0.000 2.160 279 E HA -0.219 4.148 4.350 0.029 0.000 0.195 279 E C 0.010 176.433 176.600 -0.295 0.000 0.991 279 E CA 1.047 57.092 56.400 -0.591 0.000 0.810 279 E CB 0.171 29.823 29.700 -0.080 0.000 0.742 279 E HN 0.306 nan 8.360 nan 0.000 0.466 280 D N -0.320 119.952 120.400 -0.213 0.000 2.277 280 D HA -0.053 4.604 4.640 0.029 0.000 0.208 280 D C -0.089 176.025 176.300 -0.310 0.000 0.962 280 D CA 0.801 54.702 54.000 -0.166 0.000 0.865 280 D CB 0.059 40.825 40.800 -0.056 0.000 0.939 280 D HN 0.300 nan 8.370 nan 0.000 0.510 281 Y N 0.138 120.317 120.300 -0.201 0.000 2.562 281 Y HA 0.230 4.799 4.550 0.031 0.000 0.363 281 Y C -1.693 174.161 175.900 -0.077 0.000 0.991 281 Y CA -1.803 56.234 58.100 -0.105 0.000 1.121 281 Y CB 1.527 39.951 38.460 -0.059 0.000 1.159 281 Y HN -0.075 nan 8.280 nan 0.000 0.651 282 P HA -0.042 nan 4.420 nan 0.000 0.231 282 P C -0.008 177.433 177.300 0.235 0.000 1.168 282 P CA 1.027 64.145 63.100 0.030 0.000 0.779 282 P CB 0.976 32.751 31.700 0.126 0.000 0.844 283 L N 1.071 122.384 121.223 0.151 0.000 2.331 283 L HA 0.461 4.818 4.340 0.029 0.000 0.275 283 L C 0.689 177.733 176.870 0.290 0.000 1.022 283 L CA -0.879 54.023 54.840 0.102 0.000 0.812 283 L CB 1.236 43.137 42.059 -0.263 0.000 1.257 283 L HN 0.148 nan 8.230 nan 0.000 0.435 284 H N 1.699 120.897 119.070 0.213 0.000 3.008 284 H HA 0.580 5.153 4.556 0.029 0.000 0.354 284 H C -1.658 173.950 175.328 0.466 0.000 1.252 284 H CA -0.957 55.270 56.048 0.298 0.000 1.117 284 H CB 2.002 31.608 29.762 -0.260 0.000 1.857 284 H HN 0.437 nan 8.280 nan 0.000 0.547 285 I N 1.647 122.558 120.570 0.568 0.000 2.433 285 I HA 0.178 4.365 4.170 0.029 0.000 0.292 285 I C -0.593 175.820 176.117 0.493 0.000 1.001 285 I CA -0.659 60.878 61.300 0.395 0.000 1.119 285 I CB 2.070 40.335 38.000 0.442 0.000 1.289 285 I HN 0.452 nan 8.210 nan 0.000 0.438 286 Q N 5.410 125.438 119.800 0.380 0.000 2.330 286 Q HA 0.277 4.634 4.340 0.029 0.000 0.269 286 Q C -1.019 175.022 176.000 0.070 0.000 1.022 286 Q CA -0.511 55.508 55.803 0.359 0.000 0.796 286 Q CB 1.191 30.229 28.738 0.500 0.000 1.271 286 Q HN 0.606 nan 8.270 nan 0.000 0.450 287 H N 4.791 123.630 119.070 -0.386 0.000 2.668 287 H HA 0.476 5.050 4.556 0.028 0.000 0.303 287 H C -1.082 173.987 175.328 -0.431 0.000 1.074 287 H CA -0.463 55.047 56.048 -0.897 0.000 1.406 287 H CB 0.652 29.456 29.762 -1.597 0.000 1.442 287 H HN 0.712 nan 8.280 nan 0.000 0.482 288 I N 5.657 126.088 120.570 -0.232 0.000 2.582 288 I HA 0.363 4.550 4.170 0.029 0.000 0.292 288 I C -0.999 174.973 176.117 -0.242 0.000 1.066 288 I CA -0.903 60.229 61.300 -0.281 0.000 1.053 288 I CB 1.500 39.377 38.000 -0.205 0.000 1.241 288 I HN 0.660 nan 8.210 nan 0.000 0.421 289 R N 6.440 126.770 120.500 -0.284 0.000 2.460 289 R HA 0.736 5.093 4.340 0.029 0.000 0.303 289 R C -1.117 175.103 176.300 -0.133 0.000 0.968 289 R CA -0.604 55.402 56.100 -0.156 0.000 0.889 289 R CB 1.619 31.831 30.300 -0.146 0.000 1.123 289 R HN 0.820 nan 8.270 nan 0.000 0.455 290 C N -0.691 118.583 119.300 -0.044 0.000 3.275 290 C HA 0.453 4.930 4.460 0.029 0.000 0.340 290 C C -1.098 173.923 174.990 0.052 0.000 1.366 290 C CA -1.077 57.938 59.018 -0.005 0.000 1.227 290 C CB 1.459 29.192 27.740 -0.013 0.000 1.512 290 C HN 0.879 nan 8.230 nan 0.000 0.461 291 E N 0.396 120.633 120.200 0.061 0.000 2.222 291 E HA 0.833 5.200 4.350 0.029 0.000 0.267 291 E C -1.155 175.557 176.600 0.187 0.000 0.963 291 E CA -0.331 56.060 56.400 -0.016 0.000 0.837 291 E CB 2.011 31.666 29.700 -0.075 0.000 1.183 291 E HN 0.697 nan 8.360 nan 0.000 0.403 292 F N -1.373 118.652 119.950 0.126 0.000 2.619 292 F HA 0.572 5.116 4.527 0.029 0.000 0.308 292 F C -0.992 174.957 175.800 0.250 0.000 1.097 292 F CA -1.064 57.051 58.000 0.193 0.000 0.953 292 F CB 1.476 40.437 39.000 -0.064 0.000 1.287 292 F HN 0.082 nan 8.300 nan 0.000 0.446 293 E N 2.928 123.494 120.200 0.610 0.000 2.224 293 E HA 0.329 4.697 4.350 0.029 0.000 0.265 293 E C -1.357 175.531 176.600 0.479 0.000 0.878 293 E CA -0.931 55.744 56.400 0.459 0.000 0.759 293 E CB 2.955 32.847 29.700 0.321 0.000 1.164 293 E HN 0.842 nan 8.360 nan 0.000 0.414 294 L N 2.768 124.209 121.223 0.363 0.000 2.490 294 L HA 0.073 4.430 4.340 0.029 0.000 0.274 294 L C 0.108 176.962 176.870 -0.028 0.000 1.201 294 L CA 0.478 55.280 54.840 -0.063 0.000 0.869 294 L CB 0.207 42.220 42.059 -0.077 0.000 1.123 294 L HN 0.287 nan 8.230 nan 0.000 0.484 295 K N 3.991 124.304 120.400 -0.145 0.000 2.237 295 K HA 0.117 4.454 4.320 0.029 0.000 0.270 295 K C -0.173 176.458 176.600 0.052 0.000 1.015 295 K CA -0.415 55.839 56.287 -0.054 0.000 0.949 295 K CB 0.512 32.894 32.500 -0.196 0.000 0.976 295 K HN 0.627 nan 8.250 nan 0.000 0.472 296 E N 0.692 120.929 120.200 0.061 0.000 2.465 296 E HA -0.067 4.300 4.350 0.029 0.000 0.260 296 E C 0.512 177.098 176.600 -0.023 0.000 0.980 296 E CA 0.770 57.194 56.400 0.040 0.000 0.927 296 E CB 0.115 29.831 29.700 0.027 0.000 0.934 296 E HN 0.784 nan 8.360 nan 0.000 0.459 297 G N 3.431 112.150 108.800 -0.134 0.000 2.143 297 G HA2 -0.295 3.682 3.960 0.029 0.000 0.249 297 G HA3 -0.295 3.682 3.960 0.029 0.000 0.249 297 G C -0.641 173.601 174.900 -1.097 0.000 0.981 297 G CA 0.339 45.089 45.100 -0.584 0.000 0.665 297 G HN 0.520 nan 8.290 nan 0.000 0.528 298 Y N -0.510 119.501 120.300 -0.482 0.000 2.429 298 Y HA 0.662 5.229 4.550 0.028 0.000 0.342 298 Y C 1.091 176.935 175.900 -0.094 0.000 1.004 298 Y CA -1.146 56.691 58.100 -0.439 0.000 1.075 298 Y CB 1.192 39.336 38.460 -0.527 0.000 1.214 298 Y HN 0.118 nan 8.280 nan 0.000 0.455 299 I N 6.188 126.846 120.570 0.145 0.000 2.588 299 I HA 0.116 4.303 4.170 0.029 0.000 0.283 299 I C -2.062 174.000 176.117 -0.091 0.000 1.119 299 I CA -1.791 59.475 61.300 -0.057 0.000 1.419 299 I CB 0.676 38.468 38.000 -0.345 0.000 1.394 299 I HN 0.307 nan 8.210 nan 0.000 0.562 300 P HA 0.046 nan 4.420 nan 0.000 0.271 300 P C 0.211 177.477 177.300 -0.058 0.000 1.216 300 P CA -0.091 63.006 63.100 -0.005 0.000 0.771 300 P CB 0.836 32.673 31.700 0.229 0.000 0.864 301 T N -0.530 114.096 114.554 0.119 0.000 3.043 301 T HA 0.296 4.663 4.350 0.029 0.000 0.272 301 T C 0.565 175.417 174.700 0.253 0.000 0.990 301 T CA -0.058 62.026 62.100 -0.026 0.000 0.897 301 T CB -0.224 68.404 68.868 -0.399 0.000 1.111 301 T HN 0.213 nan 8.240 nan 0.000 0.529 302 I N 2.290 123.003 120.570 0.239 0.000 2.321 302 I HA 0.429 4.617 4.170 0.029 0.000 0.291 302 I C -0.346 175.753 176.117 -0.030 0.000 0.998 302 I CA -0.728 60.511 61.300 -0.101 0.000 1.227 302 I CB 1.681 39.244 38.000 -0.729 0.000 1.368 302 I HN 0.219 nan 8.210 nan 0.000 0.466 303 Q N 7.507 127.224 119.800 -0.139 0.000 2.330 303 Q HA 0.604 4.961 4.340 0.029 0.000 0.269 303 Q C -1.552 174.364 176.000 -0.140 0.000 1.022 303 Q CA -0.590 55.041 55.803 -0.285 0.000 0.796 303 Q CB 1.885 30.307 28.738 -0.527 0.000 1.271 303 Q HN 0.629 nan 8.270 nan 0.000 0.450 304 I N 4.076 124.588 120.570 -0.097 0.000 2.382 304 I HA 0.403 4.590 4.170 0.029 0.000 0.286 304 I C -0.378 175.796 176.117 0.096 0.000 1.002 304 I CA -0.691 60.622 61.300 0.022 0.000 1.135 304 I CB 1.575 39.615 38.000 0.068 0.000 1.288 304 I HN 0.464 nan 8.210 nan 0.000 0.448 305 K N 5.322 125.765 120.400 0.072 0.000 2.123 305 K HA 0.595 4.932 4.320 0.029 0.000 0.248 305 K C -0.092 176.552 176.600 0.073 0.000 0.969 305 K CA -0.898 55.427 56.287 0.063 0.000 0.882 305 K CB 1.289 33.806 32.500 0.028 0.000 1.080 305 K HN 0.422 nan 8.250 nan 0.000 0.441 306 R N -0.089 120.442 120.500 0.052 0.000 3.422 306 R HA -0.150 4.207 4.340 0.029 0.000 0.267 306 R C -0.665 175.652 176.300 0.027 0.000 1.074 306 R CA 0.442 56.559 56.100 0.029 0.000 0.718 306 R CB -1.691 28.621 30.300 0.019 0.000 1.157 306 R HN 0.507 nan 8.270 nan 0.000 0.440 307 S N -0.729 114.996 115.700 0.042 0.000 2.521 307 S HA 0.436 4.924 4.470 0.029 0.000 0.295 307 S C 1.098 175.620 174.600 -0.132 0.000 1.098 307 S CA -0.868 57.335 58.200 0.005 0.000 0.999 307 S CB 1.399 64.719 63.200 0.200 0.000 1.034 307 S HN 0.429 nan 8.310 nan 0.000 0.483 308 R N 2.706 122.989 120.500 -0.361 0.000 2.276 308 R HA 0.102 4.459 4.340 0.029 0.000 0.203 308 R C 0.628 176.624 176.300 -0.506 0.000 1.017 308 R CA 1.232 57.066 56.100 -0.444 0.000 1.010 308 R CB -0.450 29.527 30.300 -0.538 0.000 0.900 308 R HN 0.610 nan 8.270 nan 0.000 0.469 309 F N 0.094 119.842 119.950 -0.338 0.000 2.270 309 F HA 0.163 4.707 4.527 0.028 0.000 0.295 309 F C 0.299 175.770 175.800 -0.548 0.000 1.087 309 F CA -0.001 57.645 58.000 -0.591 0.000 1.365 309 F CB 0.141 38.512 39.000 -1.048 0.000 1.056 309 F HN -0.121 nan 8.300 nan 0.000 0.506 310 Y N -0.328 120.075 120.300 0.173 0.000 2.485 310 Y HA 0.414 4.982 4.550 0.029 0.000 0.345 310 Y C -0.202 175.736 175.900 0.065 0.000 0.998 310 Y CA -2.023 56.149 58.100 0.121 0.000 1.059 310 Y CB 0.801 39.342 38.460 0.134 0.000 1.234 310 Y HN -0.350 nan 8.280 nan 0.000 0.461 311 K N 0.996 121.522 120.400 0.211 0.000 2.416 311 K HA 0.113 4.450 4.320 0.029 0.000 0.283 311 K C 1.088 177.754 176.600 0.109 0.000 1.037 311 K CA 0.313 56.673 56.287 0.123 0.000 0.995 311 K CB 0.842 33.401 32.500 0.098 0.000 0.938 311 K HN 1.066 nan 8.250 nan 0.000 0.475 312 G N 2.965 111.807 108.800 0.071 0.000 2.432 312 G HA2 -0.273 3.704 3.960 0.029 0.000 0.219 312 G HA3 -0.273 3.704 3.960 0.029 0.000 0.219 312 G C 1.134 176.021 174.900 -0.021 0.000 1.135 312 G CA 0.685 45.808 45.100 0.037 0.000 0.767 312 G HN 0.760 nan 8.290 nan 0.000 0.550 313 N N 0.788 119.484 118.700 -0.007 0.000 2.446 313 N HA -0.008 4.749 4.740 0.029 0.000 0.179 313 N C 0.359 175.829 175.510 -0.067 0.000 1.054 313 N CA 0.140 53.171 53.050 -0.030 0.000 0.905 313 N CB -0.051 38.455 38.487 0.031 0.000 0.973 313 N HN 0.334 nan 8.380 nan 0.000 0.448 314 E N 0.471 120.659 120.200 -0.021 0.000 2.259 314 E HA 0.091 4.458 4.350 0.029 0.000 0.281 314 E C -0.960 175.621 176.600 -0.032 0.000 1.037 314 E CA -0.410 56.022 56.400 0.052 0.000 0.854 314 E CB 0.576 30.350 29.700 0.123 0.000 1.051 314 E HN 0.238 nan 8.360 nan 0.000 0.409 315 Y N 2.434 122.867 120.300 0.221 0.000 2.335 315 Y HA 0.129 4.696 4.550 0.029 0.000 0.331 315 Y C 0.318 176.363 175.900 0.241 0.000 1.094 315 Y CA -0.197 58.042 58.100 0.232 0.000 1.253 315 Y CB 0.533 39.172 38.460 0.298 0.000 1.203 315 Y HN 0.286 nan 8.280 nan 0.000 0.508 316 L N 4.766 126.190 121.223 0.334 0.000 2.282 316 L HA 0.338 4.695 4.340 0.029 0.000 0.288 316 L C 0.921 178.082 176.870 0.485 0.000 1.033 316 L CA -0.517 54.518 54.840 0.325 0.000 0.807 316 L CB 1.402 43.601 42.059 0.234 0.000 1.209 316 L HN 0.691 nan 8.230 nan 0.000 0.423 317 K N 0.824 121.461 120.400 0.394 0.000 2.305 317 K HA 0.064 4.401 4.320 0.029 0.000 0.199 317 K C 0.514 177.368 176.600 0.424 0.000 1.047 317 K CA 0.381 56.897 56.287 0.381 0.000 0.976 317 K CB 0.421 33.073 32.500 0.253 0.000 0.765 317 K HN 0.513 nan 8.250 nan 0.000 0.474 318 S N -0.807 115.089 115.700 0.327 0.000 2.547 318 S HA 0.114 4.601 4.470 0.029 0.000 0.270 318 S C 0.332 174.765 174.600 -0.278 0.000 1.150 318 S CA -0.723 57.513 58.200 0.059 0.000 0.850 318 S CB 1.646 64.861 63.200 0.025 0.000 1.118 318 S HN 0.149 nan 8.310 nan 0.000 0.461 319 S N 1.964 117.127 115.700 -0.896 0.000 2.555 319 S HA 0.260 4.747 4.470 0.029 0.000 0.230 319 S C 1.572 176.073 174.600 -0.164 0.000 0.978 319 S CA 0.691 58.411 58.200 -0.800 0.000 0.934 319 S CB -0.518 62.037 63.200 -1.075 0.000 0.766 319 S HN 2.253 nan 8.310 nan 0.000 0.533 320 G N 0.853 109.569 108.800 -0.139 0.000 2.153 320 G HA2 0.045 4.022 3.960 0.029 0.000 0.252 320 G HA3 0.045 4.022 3.960 0.029 0.000 0.252 320 G C 0.967 175.783 174.900 -0.139 0.000 0.994 320 G CA 0.305 45.372 45.100 -0.055 0.000 0.698 320 G HN 1.863 nan 8.290 nan 0.000 0.521 321 G N -1.834 106.847 108.800 -0.197 0.000 2.144 321 G HA2 -0.073 3.904 3.960 0.029 0.000 0.218 321 G HA3 -0.073 3.904 3.960 0.029 0.000 0.218 321 G C -0.164 174.580 174.900 -0.260 0.000 0.988 321 G CA 0.730 45.706 45.100 -0.206 0.000 0.659 321 G HN 1.017 nan 8.290 nan 0.000 0.522 322 E N -0.297 119.716 120.200 -0.312 0.000 2.256 322 E HA 0.589 4.956 4.350 0.029 0.000 0.267 322 E C 0.265 176.740 176.600 -0.208 0.000 0.892 322 E CA -0.921 55.251 56.400 -0.380 0.000 0.775 322 E CB 1.734 30.939 29.700 -0.825 0.000 1.207 322 E HN 0.307 nan 8.360 nan 0.000 0.420 323 I N 1.555 122.042 120.570 -0.139 0.000 2.396 323 I HA 0.203 4.390 4.170 0.029 0.000 0.289 323 I C 0.408 176.540 176.117 0.025 0.000 1.056 323 I CA -0.332 60.935 61.300 -0.054 0.000 1.365 323 I CB 0.811 38.789 38.000 -0.037 0.000 1.407 323 I HN 0.356 nan 8.210 nan 0.000 0.509 324 A N 5.034 127.896 122.820 0.070 0.000 2.301 324 A HA 0.354 4.691 4.320 0.029 0.000 0.298 324 A C -0.585 177.070 177.584 0.118 0.000 1.185 324 A CA -0.491 51.642 52.037 0.159 0.000 0.830 324 A CB 0.188 19.351 19.000 0.271 0.000 1.112 324 A HN 0.716 nan 8.150 nan 0.000 0.508 325 D N 1.625 122.112 120.400 0.145 0.000 2.313 325 D HA 0.549 5.206 4.640 0.029 0.000 0.239 325 D C -0.676 175.723 176.300 0.165 0.000 1.142 325 D CA 0.392 54.490 54.000 0.162 0.000 0.847 325 D CB 0.715 41.646 40.800 0.219 0.000 1.082 325 D HN 0.427 nan 8.370 nan 0.000 0.480 326 L N 2.593 123.886 121.223 0.117 0.000 2.408 326 L HA 0.565 4.922 4.340 0.029 0.000 0.268 326 L C -1.163 175.740 176.870 0.056 0.000 0.986 326 L CA -1.036 53.871 54.840 0.112 0.000 0.820 326 L CB 1.739 43.816 42.059 0.029 0.000 1.303 326 L HN 0.311 nan 8.230 nan 0.000 0.411 327 W N 4.419 125.742 121.300 0.038 0.000 2.417 327 W HA 0.730 5.406 4.660 0.028 0.000 0.315 327 W C -0.826 175.708 176.519 0.026 0.000 1.045 327 W CA -0.203 57.178 57.345 0.059 0.000 1.221 327 W CB 1.304 30.802 29.460 0.062 0.000 1.309 327 W HN 0.141 nan 8.180 nan 0.000 0.453 328 L N 3.681 125.012 121.223 0.180 0.000 2.436 328 L HA 0.411 4.768 4.340 0.029 0.000 0.268 328 L C 0.493 177.332 176.870 -0.052 0.000 0.974 328 L CA -1.053 53.805 54.840 0.030 0.000 0.826 328 L CB 2.032 44.085 42.059 -0.010 0.000 1.291 328 L HN 0.442 nan 8.230 nan 0.000 0.406 329 S N 0.650 116.213 115.700 -0.229 0.000 2.576 329 S HA 0.025 4.512 4.470 0.029 0.000 0.272 329 S C 1.134 175.523 174.600 -0.351 0.000 1.352 329 S CA -0.215 57.724 58.200 -0.435 0.000 1.021 329 S CB 0.593 63.244 63.200 -0.915 0.000 0.887 329 S HN 0.819 nan 8.310 nan 0.000 0.542 330 N N 1.185 119.638 118.700 -0.411 0.000 2.223 330 N HA -0.140 4.617 4.740 0.029 0.000 0.185 330 N C 1.452 176.802 175.510 -0.267 0.000 1.016 330 N CA 1.351 54.166 53.050 -0.393 0.000 0.863 330 N CB -0.921 37.300 38.487 -0.442 0.000 0.983 330 N HN 0.446 nan 8.380 nan 0.000 0.429 331 V N 1.876 121.566 119.914 -0.372 0.000 2.358 331 V HA -0.170 3.967 4.120 0.029 0.000 0.246 331 V C 2.052 177.962 176.094 -0.308 0.000 1.047 331 V CA 1.821 63.814 62.300 -0.512 0.000 1.035 331 V CB -0.507 30.774 31.823 -0.904 0.000 0.658 331 V HN 0.206 nan 8.190 nan 0.000 0.452 332 D N -0.092 120.142 120.400 -0.278 0.000 2.117 332 D HA -0.122 4.535 4.640 0.029 0.000 0.198 332 D C 2.037 178.261 176.300 -0.127 0.000 0.982 332 D CA 1.093 54.983 54.000 -0.184 0.000 0.828 332 D CB -0.117 40.571 40.800 -0.186 0.000 0.967 332 D HN 0.323 nan 8.370 nan 0.000 0.464 333 L N 1.533 122.689 121.223 -0.111 0.000 2.046 333 L HA -0.165 4.192 4.340 0.029 0.000 0.208 333 L C 2.226 179.087 176.870 -0.016 0.000 1.077 333 L CA 1.819 56.634 54.840 -0.041 0.000 0.747 333 L CB -0.513 41.557 42.059 0.019 0.000 0.896 333 L HN -0.022 nan 8.230 nan 0.000 0.432 334 E N -0.928 119.255 120.200 -0.029 0.000 2.077 334 E HA -0.273 4.094 4.350 0.029 0.000 0.193 334 E C 2.190 178.810 176.600 0.032 0.000 0.989 334 E CA 1.468 57.871 56.400 0.005 0.000 0.800 334 E CB -0.250 29.442 29.700 -0.014 0.000 0.746 334 E HN 0.416 nan 8.360 nan 0.000 0.452 335 L N 0.873 122.108 121.223 0.020 0.000 2.046 335 L HA -0.131 4.226 4.340 0.029 0.000 0.208 335 L C 2.494 179.370 176.870 0.009 0.000 1.077 335 L CA 1.998 56.857 54.840 0.031 0.000 0.747 335 L CB -0.539 41.501 42.059 -0.031 0.000 0.896 335 L HN 0.345 nan 8.230 nan 0.000 0.432 336 M N -0.994 118.591 119.600 -0.024 0.000 2.108 336 M HA -0.298 4.199 4.480 0.029 0.000 0.261 336 M C 2.154 178.512 176.300 0.096 0.000 1.066 336 M CA 1.883 57.193 55.300 0.016 0.000 1.107 336 M CB -0.136 32.391 32.600 -0.123 0.000 1.356 336 M HN 0.146 nan 8.290 nan 0.000 0.406 337 K N -0.171 120.252 120.400 0.038 0.000 2.209 337 K HA -0.175 4.162 4.320 0.029 0.000 0.204 337 K C 1.932 178.518 176.600 -0.023 0.000 1.048 337 K CA 1.433 57.734 56.287 0.023 0.000 0.940 337 K CB -0.149 32.366 32.500 0.025 0.000 0.729 337 K HN 0.511 nan 8.250 nan 0.000 0.451 338 E N 0.005 120.197 120.200 -0.013 0.000 2.152 338 E HA -0.139 4.228 4.350 0.029 0.000 0.192 338 E C 1.521 177.836 176.600 -0.475 0.000 0.983 338 E CA 0.826 57.151 56.400 -0.125 0.000 0.818 338 E CB 0.223 29.941 29.700 0.031 0.000 0.758 338 E HN 0.480 nan 8.360 nan 0.000 0.467 339 H N -2.042 116.764 119.070 -0.440 0.000 2.547 339 H HA 0.066 4.639 4.556 0.028 0.000 0.272 339 H C -0.163 174.760 175.328 -0.675 0.000 0.971 339 H CA 0.351 55.978 56.048 -0.701 0.000 1.245 339 H CB 0.640 30.156 29.762 -0.409 0.000 1.440 339 H HN 0.052 nan 8.280 nan 0.000 0.540 340 Y N 0.665 120.870 120.300 -0.157 0.000 2.462 340 Y HA 0.181 4.748 4.550 0.028 0.000 0.346 340 Y C -0.137 175.725 175.900 -0.064 0.000 0.976 340 Y CA -1.186 56.881 58.100 -0.055 0.000 1.044 340 Y CB 1.529 39.983 38.460 -0.010 0.000 1.230 340 Y HN -0.071 nan 8.280 nan 0.000 0.455 341 D N 3.377 123.869 120.400 0.153 0.000 2.308 341 D HA 0.330 4.987 4.640 0.029 0.000 0.251 341 D C -0.633 175.668 176.300 0.001 0.000 1.127 341 D CA 0.117 54.123 54.000 0.010 0.000 0.876 341 D CB 1.226 42.027 40.800 0.001 0.000 1.176 341 D HN 0.377 nan 8.370 nan 0.000 0.446 342 L N 2.603 123.705 121.223 -0.202 0.000 2.325 342 L HA 0.441 4.798 4.340 0.029 0.000 0.278 342 L C -0.796 175.822 176.870 -0.420 0.000 1.023 342 L CA -0.893 53.869 54.840 -0.129 0.000 0.811 342 L CB 0.836 42.868 42.059 -0.046 0.000 1.249 342 L HN 0.285 nan 8.230 nan 0.000 0.431 343 Y N 0.822 121.135 120.300 0.020 0.000 2.512 343 Y HA 0.316 4.883 4.550 0.029 0.000 0.348 343 Y C 0.292 176.172 175.900 -0.033 0.000 0.990 343 Y CA -1.298 56.798 58.100 -0.007 0.000 1.033 343 Y CB 1.499 39.949 38.460 -0.016 0.000 1.259 343 Y HN 0.574 nan 8.280 nan 0.000 0.461 344 N N 0.137 118.900 118.700 0.105 0.000 2.705 344 N HA -0.155 4.602 4.740 0.029 0.000 0.255 344 N C -1.145 174.346 175.510 -0.030 0.000 1.008 344 N CA 0.431 53.500 53.050 0.030 0.000 0.742 344 N CB -0.920 37.583 38.487 0.026 0.000 0.906 344 N HN 0.305 nan 8.380 nan 0.000 0.541 345 V N 0.733 120.607 119.914 -0.067 0.000 2.555 345 V HA 0.092 4.229 4.120 0.029 0.000 0.286 345 V C 0.831 176.794 176.094 -0.218 0.000 1.044 345 V CA 0.199 62.387 62.300 -0.187 0.000 1.026 345 V CB 1.236 32.916 31.823 -0.239 0.000 0.981 345 V HN 0.156 nan 8.190 nan 0.000 0.480 346 E N 4.119 124.139 120.200 -0.299 0.000 2.191 346 E HA 0.384 4.752 4.350 0.029 0.000 0.263 346 E C -1.668 174.710 176.600 -0.369 0.000 0.881 346 E CA -0.606 55.650 56.400 -0.241 0.000 0.757 346 E CB 1.702 31.302 29.700 -0.167 0.000 1.147 346 E HN 0.633 nan 8.360 nan 0.000 0.414 347 Y N 3.412 123.670 120.300 -0.070 0.000 2.425 347 Y HA 0.104 4.671 4.550 0.028 0.000 0.347 347 Y C 1.093 176.930 175.900 -0.105 0.000 0.976 347 Y CA -0.481 57.581 58.100 -0.064 0.000 1.190 347 Y CB 0.401 38.873 38.460 0.020 0.000 1.136 347 Y HN 0.554 nan 8.280 nan 0.000 0.517 348 I N 0.763 121.252 120.570 -0.134 0.000 2.368 348 I HA 0.022 4.209 4.170 0.029 0.000 0.238 348 I C 0.943 176.995 176.117 -0.107 0.000 1.076 348 I CA 0.769 61.937 61.300 -0.220 0.000 1.397 348 I CB -0.755 36.883 38.000 -0.604 0.000 1.141 348 I HN 0.572 nan 8.210 nan 0.000 0.430 349 S N -1.158 114.451 115.700 -0.153 0.000 2.703 349 S HA 0.791 5.278 4.470 0.029 0.000 0.273 349 S C -0.444 173.899 174.600 -0.429 0.000 1.178 349 S CA -0.118 57.950 58.200 -0.219 0.000 0.838 349 S CB 1.978 65.099 63.200 -0.131 0.000 1.178 349 S HN 0.554 nan 8.310 nan 0.000 0.494 350 G N -0.647 107.563 108.800 -0.984 0.000 2.490 350 G HA2 0.570 4.547 3.960 0.029 0.000 0.308 350 G HA3 0.570 4.547 3.960 0.029 0.000 0.308 350 G C -2.466 171.916 174.900 -0.863 0.000 1.286 350 G CA -0.808 43.758 45.100 -0.889 0.000 0.825 350 G HN 0.913 nan 8.290 nan 0.000 0.479 351 L N 0.492 121.631 121.223 -0.139 0.000 2.436 351 L HA 0.570 4.927 4.340 0.029 0.000 0.268 351 L C -0.293 176.737 176.870 0.266 0.000 0.974 351 L CA -0.917 53.933 54.840 0.016 0.000 0.826 351 L CB 2.589 44.613 42.059 -0.060 0.000 1.291 351 L HN 0.793 nan 8.230 nan 0.000 0.406 352 K N 1.586 122.080 120.400 0.157 0.000 2.259 352 K HA 0.785 5.122 4.320 0.029 0.000 0.249 352 K C -1.568 175.017 176.600 -0.024 0.000 0.942 352 K CA -0.595 55.827 56.287 0.225 0.000 0.816 352 K CB 2.080 34.808 32.500 0.380 0.000 1.155 352 K HN 0.188 nan 8.250 nan 0.000 0.428 353 F N 1.014 121.167 119.950 0.338 0.000 2.551 353 F HA 0.407 4.951 4.527 0.029 0.000 0.316 353 F C 0.274 176.032 175.800 -0.071 0.000 1.089 353 F CA -1.058 57.059 58.000 0.195 0.000 0.915 353 F CB 1.976 41.014 39.000 0.064 0.000 1.186 353 F HN 0.358 nan 8.300 nan 0.000 0.456 354 K N 1.461 121.673 120.400 -0.314 0.000 2.397 354 K HA 0.551 4.888 4.320 0.029 0.000 0.265 354 K C -0.415 175.959 176.600 -0.377 0.000 0.982 354 K CA -0.018 55.856 56.287 -0.687 0.000 0.931 354 K CB 0.473 32.256 32.500 -1.195 0.000 0.943 354 K HN 0.752 nan 8.250 nan 0.000 0.501 355 A N 1.020 123.742 122.820 -0.163 0.000 2.572 355 A HA 0.624 4.962 4.320 0.029 0.000 0.295 355 A C -0.839 176.886 177.584 0.233 0.000 1.072 355 A CA -0.504 51.587 52.037 0.089 0.000 0.691 355 A CB 2.327 21.341 19.000 0.023 0.000 1.291 355 A HN 0.580 nan 8.150 nan 0.000 0.404 356 T N -0.473 114.196 114.554 0.192 0.000 2.711 356 T HA 0.778 5.145 4.350 0.029 0.000 0.302 356 T C -0.665 174.039 174.700 0.006 0.000 1.373 356 T CA 0.405 62.538 62.100 0.055 0.000 1.000 356 T CB 1.593 70.412 68.868 -0.082 0.000 1.483 356 T HN 1.804 nan 8.240 nan 0.000 0.499 357 T N -1.330 113.200 114.554 -0.040 0.000 2.932 357 T HA 0.649 5.016 4.350 0.029 0.000 0.289 357 T C 0.996 175.641 174.700 -0.092 0.000 1.039 357 T CA 0.347 62.415 62.100 -0.053 0.000 1.024 357 T CB 1.119 69.951 68.868 -0.059 0.000 1.090 357 T HN 1.897 nan 8.240 nan 0.000 0.496 358 G N 0.696 109.438 108.800 -0.095 0.000 2.136 358 G HA2 -0.209 3.768 3.960 0.029 0.000 0.242 358 G HA3 -0.209 3.768 3.960 0.029 0.000 0.242 358 G C 0.618 175.441 174.900 -0.128 0.000 0.989 358 G CA 0.260 45.273 45.100 -0.144 0.000 0.682 358 G HN 0.806 nan 8.290 nan 0.000 0.522 359 L N -1.396 119.725 121.223 -0.171 0.000 2.217 359 L HA 0.196 4.553 4.340 0.029 0.000 0.211 359 L C 2.068 178.810 176.870 -0.214 0.000 1.107 359 L CA 1.034 55.704 54.840 -0.285 0.000 0.783 359 L CB -0.190 41.584 42.059 -0.474 0.000 0.919 359 L HN 0.328 nan 8.230 nan 0.000 0.442 360 F N -1.146 118.904 119.950 0.167 0.000 2.641 360 F HA 0.119 4.660 4.527 0.024 0.000 0.302 360 F C 2.032 178.003 175.800 0.286 0.000 1.098 360 F CA -0.173 57.976 58.000 0.248 0.000 1.318 360 F CB -0.082 38.969 39.000 0.085 0.000 1.035 360 F HN -0.116 nan 8.300 nan 0.000 0.551 361 K N 1.007 121.538 120.400 0.219 0.000 1.987 361 K HA -0.207 4.130 4.320 0.029 0.000 0.216 361 K C 1.407 178.217 176.600 0.351 0.000 1.051 361 K CA 2.297 58.639 56.287 0.092 0.000 0.942 361 K CB -0.134 32.307 32.500 -0.099 0.000 0.722 361 K HN 0.103 nan 8.250 nan 0.000 0.444 362 D N -0.179 120.403 120.400 0.303 0.000 2.144 362 D HA -0.157 4.500 4.640 0.029 0.000 0.200 362 D C 1.738 178.263 176.300 0.374 0.000 0.978 362 D CA 0.877 55.045 54.000 0.281 0.000 0.833 362 D CB -0.279 40.648 40.800 0.211 0.000 0.961 362 D HN 0.229 nan 8.370 nan 0.000 0.470 363 F N 1.305 121.496 119.950 0.402 0.000 2.134 363 F HA -0.106 4.437 4.527 0.026 0.000 0.299 363 F C 2.177 178.280 175.800 0.504 0.000 1.097 363 F CA 1.133 59.439 58.000 0.510 0.000 1.264 363 F CB -0.070 39.336 39.000 0.677 0.000 1.001 363 F HN -0.151 nan 8.300 nan 0.000 0.479 364 I N -0.125 120.830 120.570 0.641 0.000 2.353 364 I HA -0.232 3.955 4.170 0.029 0.000 0.248 364 I C 1.853 178.156 176.117 0.310 0.000 1.119 364 I CA 1.057 62.650 61.300 0.489 0.000 1.417 364 I CB -0.588 37.752 38.000 0.567 0.000 1.078 364 I HN 0.042 nan 8.210 nan 0.000 0.421 365 D N 1.142 121.739 120.400 0.329 0.000 2.149 365 D HA -0.218 4.439 4.640 0.029 0.000 0.198 365 D C 2.080 178.439 176.300 0.097 0.000 0.990 365 D CA 1.189 55.308 54.000 0.198 0.000 0.839 365 D CB -0.168 40.753 40.800 0.201 0.000 0.948 365 D HN 0.258 nan 8.370 nan 0.000 0.460 366 K N -0.545 119.870 120.400 0.026 0.000 2.001 366 K HA -0.132 4.205 4.320 0.029 0.000 0.208 366 K C 2.028 178.476 176.600 -0.253 0.000 1.048 366 K CA 0.986 57.163 56.287 -0.184 0.000 0.932 366 K CB -0.179 32.097 32.500 -0.373 0.000 0.715 366 K HN 0.188 nan 8.250 nan 0.000 0.437 367 W N 0.733 121.979 121.300 -0.091 0.000 2.658 367 W HA -0.050 4.629 4.660 0.031 0.000 0.263 367 W C 2.311 178.824 176.519 -0.010 0.000 1.274 367 W CA 1.132 58.423 57.345 -0.091 0.000 1.343 367 W CB -0.075 29.253 29.460 -0.219 0.000 1.106 367 W HN 0.251 nan 8.180 nan 0.000 0.615 368 T N -3.163 111.512 114.554 0.201 0.000 2.904 368 T HA -0.281 4.087 4.350 0.029 0.000 0.267 368 T C 1.578 176.334 174.700 0.093 0.000 1.059 368 T CA 1.129 63.305 62.100 0.128 0.000 1.137 368 T CB -0.909 68.008 68.868 0.082 0.000 0.879 368 T HN 0.202 nan 8.240 nan 0.000 0.467 369 Y N 1.831 122.122 120.300 -0.015 0.000 2.200 369 Y HA 0.132 4.706 4.550 0.040 0.000 0.290 369 Y C 2.092 177.960 175.900 -0.054 0.000 1.137 369 Y CA 0.648 58.721 58.100 -0.045 0.000 1.163 369 Y CB -0.390 38.027 38.460 -0.072 0.000 0.988 369 Y HN 0.164 nan 8.280 nan 0.000 0.518 370 I N 0.268 120.813 120.570 -0.042 0.000 2.226 370 I HA -0.331 3.856 4.170 0.029 0.000 0.245 370 I C 2.577 178.655 176.117 -0.064 0.000 1.100 370 I CA 1.729 62.969 61.300 -0.100 0.000 1.374 370 I CB -0.435 37.494 38.000 -0.117 0.000 1.057 370 I HN 0.164 nan 8.210 nan 0.000 0.413 371 K N 0.573 120.989 120.400 0.026 0.000 2.063 371 K HA -0.191 4.146 4.320 0.029 0.000 0.208 371 K C 2.056 178.617 176.600 -0.065 0.000 1.048 371 K CA 1.995 58.294 56.287 0.021 0.000 0.928 371 K CB -0.092 32.450 32.500 0.070 0.000 0.713 371 K HN 0.216 nan 8.250 nan 0.000 0.442 372 T N 0.154 114.635 114.554 -0.122 0.000 2.821 372 T HA -0.095 4.272 4.350 0.029 0.000 0.267 372 T C 1.562 176.131 174.700 -0.218 0.000 1.046 372 T CA 1.804 63.809 62.100 -0.158 0.000 1.139 372 T CB -0.222 68.544 68.868 -0.169 0.000 0.871 372 T HN 0.542 nan 8.240 nan 0.000 0.454 373 T N -0.700 113.654 114.554 -0.333 0.000 3.144 373 T HA 0.337 4.704 4.350 0.029 0.000 0.249 373 T C 0.634 175.216 174.700 -0.196 0.000 1.089 373 T CA -0.401 61.511 62.100 -0.312 0.000 0.989 373 T CB 0.129 68.700 68.868 -0.494 0.000 0.992 373 T HN 0.046 nan 8.240 nan 0.000 0.540 374 S N 0.598 116.206 115.700 -0.154 0.000 2.677 374 S HA 0.680 5.167 4.470 0.029 0.000 0.304 374 S C -0.862 173.673 174.600 -0.109 0.000 1.108 374 S CA -0.924 57.202 58.200 -0.123 0.000 0.944 374 S CB 2.619 65.759 63.200 -0.099 0.000 1.127 374 S HN 0.547 nan 8.310 nan 0.000 0.511 375 E N -0.593 119.533 120.200 -0.123 0.000 2.369 375 E HA 0.570 4.937 4.350 0.029 0.000 0.270 375 E C 0.550 177.061 176.600 -0.148 0.000 0.909 375 E CA -0.140 56.190 56.400 -0.117 0.000 0.775 375 E CB 1.413 31.047 29.700 -0.111 0.000 1.270 375 E HN 0.806 nan 8.360 nan 0.000 0.445 376 G N 1.562 110.282 108.800 -0.132 0.000 2.634 376 G HA2 -0.442 3.535 3.960 0.029 0.000 0.309 376 G HA3 -0.442 3.535 3.960 0.029 0.000 0.309 376 G C 1.042 175.795 174.900 -0.246 0.000 1.265 376 G CA 0.962 45.959 45.100 -0.172 0.000 0.998 376 G HN 0.987 nan 8.290 nan 0.000 0.551 377 A N -1.048 121.508 122.820 -0.441 0.000 1.940 377 A HA 0.025 4.362 4.320 0.029 0.000 0.219 377 A C 2.520 179.865 177.584 -0.399 0.000 1.176 377 A CA 2.742 54.283 52.037 -0.826 0.000 0.631 377 A CB -0.383 17.869 19.000 -1.247 0.000 0.814 377 A HN 0.787 nan 8.150 nan 0.000 0.446 378 I N -0.050 120.314 120.570 -0.343 0.000 2.315 378 I HA -0.196 3.991 4.170 0.029 0.000 0.248 378 I C 2.325 178.406 176.117 -0.060 0.000 1.117 378 I CA 1.810 62.974 61.300 -0.228 0.000 1.404 378 I CB -1.247 36.562 38.000 -0.318 0.000 1.071 378 I HN 0.452 nan 8.210 nan 0.000 0.419 379 K N 0.699 121.055 120.400 -0.073 0.000 2.026 379 K HA -0.188 4.149 4.320 0.029 0.000 0.208 379 K C 2.066 178.697 176.600 0.052 0.000 1.048 379 K CA 1.183 57.464 56.287 -0.010 0.000 0.929 379 K CB 0.118 32.594 32.500 -0.039 0.000 0.713 379 K HN 0.235 nan 8.250 nan 0.000 0.439 380 Q N 0.653 120.493 119.800 0.065 0.000 2.226 380 Q HA -0.112 4.246 4.340 0.029 0.000 0.204 380 Q C 2.188 178.319 176.000 0.219 0.000 0.975 380 Q CA 0.998 56.902 55.803 0.168 0.000 0.866 380 Q CB -0.136 28.779 28.738 0.294 0.000 0.915 380 Q HN 0.403 nan 8.270 nan 0.000 0.440 381 L N -0.163 121.205 121.223 0.243 0.000 2.109 381 L HA -0.105 4.252 4.340 0.029 0.000 0.207 381 L C 2.376 179.300 176.870 0.090 0.000 1.086 381 L CA 0.961 55.928 54.840 0.212 0.000 0.760 381 L CB -0.531 41.683 42.059 0.260 0.000 0.910 381 L HN 0.112 nan 8.230 nan 0.000 0.437 382 A N 0.121 123.036 122.820 0.158 0.000 1.898 382 A HA -0.245 4.092 4.320 0.029 0.000 0.216 382 A C 2.371 180.015 177.584 0.100 0.000 1.181 382 A CA 1.826 54.003 52.037 0.233 0.000 0.620 382 A CB -0.441 18.789 19.000 0.383 0.000 0.819 382 A HN 0.320 nan 8.150 nan 0.000 0.442 383 K N -0.675 119.783 120.400 0.097 0.000 2.074 383 K HA -0.193 4.144 4.320 0.029 0.000 0.209 383 K C 1.869 178.495 176.600 0.043 0.000 1.048 383 K CA 1.817 58.148 56.287 0.073 0.000 0.926 383 K CB -0.308 32.236 32.500 0.072 0.000 0.713 383 K HN 0.341 nan 8.250 nan 0.000 0.444 384 L N 0.965 122.204 121.223 0.027 0.000 2.093 384 L HA -0.121 4.237 4.340 0.029 0.000 0.208 384 L C 2.149 178.990 176.870 -0.049 0.000 1.085 384 L CA 1.392 56.237 54.840 0.008 0.000 0.755 384 L CB -0.329 41.742 42.059 0.020 0.000 0.904 384 L HN 0.246 nan 8.230 nan 0.000 0.435 385 M N -0.891 118.589 119.600 -0.199 0.000 2.080 385 M HA -0.225 4.272 4.480 0.029 0.000 0.260 385 M C 2.345 178.621 176.300 -0.040 0.000 1.068 385 M CA 1.874 56.965 55.300 -0.349 0.000 1.109 385 M CB -1.372 30.470 32.600 -1.263 0.000 1.342 385 M HN 0.276 nan 8.290 nan 0.000 0.405 386 L N 0.038 121.273 121.223 0.020 0.000 2.017 386 L HA -0.243 4.114 4.340 0.029 0.000 0.208 386 L C 2.259 179.233 176.870 0.172 0.000 1.073 386 L CA 1.133 56.096 54.840 0.204 0.000 0.745 386 L CB -0.848 41.317 42.059 0.175 0.000 0.894 386 L HN 0.338 nan 8.230 nan 0.000 0.432 387 N N -0.505 118.272 118.700 0.128 0.000 2.300 387 N HA -0.108 4.649 4.740 0.029 0.000 0.179 387 N C 2.056 177.688 175.510 0.203 0.000 1.016 387 N CA 1.522 54.678 53.050 0.176 0.000 0.876 387 N CB -0.158 38.403 38.487 0.122 0.000 0.979 387 N HN 0.366 nan 8.380 nan 0.000 0.432 388 S N 0.271 116.038 115.700 0.110 0.000 2.461 388 S HA 0.009 4.496 4.470 0.029 0.000 0.228 388 S C 1.938 176.562 174.600 0.041 0.000 1.005 388 S CA 0.113 58.352 58.200 0.066 0.000 0.942 388 S CB -0.307 62.915 63.200 0.036 0.000 0.776 388 S HN 0.109 nan 8.310 nan 0.000 0.514 389 L N 1.358 122.615 121.223 0.056 0.000 2.017 389 L HA -0.007 4.350 4.340 0.029 0.000 0.208 389 L C 2.350 179.276 176.870 0.095 0.000 1.073 389 L CA 1.896 56.735 54.840 -0.001 0.000 0.745 389 L CB -1.245 40.713 42.059 -0.169 0.000 0.894 389 L HN 0.484 nan 8.230 nan 0.000 0.432 390 Y N -0.089 120.214 120.300 0.005 0.000 2.128 390 Y HA -0.103 4.463 4.550 0.028 0.000 0.284 390 Y C 2.183 178.154 175.900 0.119 0.000 1.154 390 Y CA 1.808 59.919 58.100 0.019 0.000 1.149 390 Y CB -1.159 37.336 38.460 0.058 0.000 0.976 390 Y HN 0.131 nan 8.280 nan 0.000 0.505 391 G N 1.108 109.615 108.800 -0.489 0.000 2.418 391 G HA2 -0.237 3.740 3.960 0.029 0.000 0.217 391 G HA3 -0.237 3.740 3.960 0.029 0.000 0.217 391 G C 1.733 176.488 174.900 -0.243 0.000 1.158 391 G CA 0.901 45.705 45.100 -0.493 0.000 0.771 391 G HN 0.257 nan 8.290 nan 0.000 0.545 392 K N 0.111 120.437 120.400 -0.123 0.000 2.063 392 K HA -0.053 4.284 4.320 0.029 0.000 0.208 392 K C 2.157 178.664 176.600 -0.156 0.000 1.048 392 K CA 0.802 57.016 56.287 -0.123 0.000 0.928 392 K CB -0.613 31.811 32.500 -0.127 0.000 0.713 392 K HN 0.414 nan 8.250 nan 0.000 0.442 393 F N 0.762 120.614 119.950 -0.164 0.000 2.171 393 F HA -0.164 4.380 4.527 0.029 0.000 0.300 393 F C 1.978 177.662 175.800 -0.193 0.000 1.090 393 F CA 1.292 59.212 58.000 -0.134 0.000 1.293 393 F CB -0.175 38.735 39.000 -0.150 0.000 1.013 393 F HN -0.014 nan 8.300 nan 0.000 0.486 394 A N -0.794 121.941 122.820 -0.142 0.000 2.415 394 A HA 0.208 4.545 4.320 0.029 0.000 0.248 394 A C 0.831 178.306 177.584 -0.182 0.000 1.299 394 A CA -0.150 51.705 52.037 -0.304 0.000 0.899 394 A CB -0.744 17.913 19.000 -0.572 0.000 0.997 394 A HN 0.052 nan 8.150 nan 0.000 0.506 395 S N 1.237 116.864 115.700 -0.123 0.000 2.673 395 S HA -0.064 4.423 4.470 0.029 0.000 0.308 395 S C 0.340 174.905 174.600 -0.058 0.000 1.246 395 S CA 0.035 58.189 58.200 -0.076 0.000 1.077 395 S CB -0.316 62.838 63.200 -0.076 0.000 0.814 395 S HN 0.702 nan 8.310 nan 0.000 0.503 396 N N 4.226 122.910 118.700 -0.026 0.000 2.452 396 N HA 0.099 4.856 4.740 0.029 0.000 0.266 396 N C -1.234 174.263 175.510 -0.022 0.000 1.175 396 N CA -1.700 51.341 53.050 -0.015 0.000 0.945 396 N CB 0.717 39.214 38.487 0.016 0.000 1.063 396 N HN 0.321 nan 8.380 nan 0.000 0.472 397 P HA -0.108 nan 4.420 nan 0.000 0.230 397 P C -0.339 176.952 177.300 -0.015 0.000 1.158 397 P CA 0.743 63.830 63.100 -0.023 0.000 0.769 397 P CB 0.130 31.817 31.700 -0.023 0.000 0.807 398 D N 1.232 121.625 120.400 -0.011 0.000 2.348 398 D HA 0.059 4.716 4.640 0.029 0.000 0.259 398 D C 0.919 177.218 176.300 -0.001 0.000 1.296 398 D CA 0.080 54.078 54.000 -0.004 0.000 0.931 398 D CB 0.437 41.238 40.800 0.001 0.000 1.067 398 D HN -0.051 nan 8.370 nan 0.000 0.503 399 V N 1.253 121.166 119.914 -0.003 0.000 3.121 399 V HA 0.234 4.371 4.120 0.029 0.000 0.344 399 V C 0.660 176.759 176.094 0.008 0.000 1.390 399 V CA -0.602 61.696 62.300 -0.003 0.000 1.177 399 V CB -0.398 31.414 31.823 -0.018 0.000 1.163 399 V HN 0.260 nan 8.190 nan 0.000 0.484 400 T N 2.668 117.227 114.554 0.010 0.000 2.831 400 T HA 0.465 4.832 4.350 0.029 0.000 0.291 400 T C 0.803 175.508 174.700 0.008 0.000 0.981 400 T CA 1.080 63.185 62.100 0.010 0.000 1.174 400 T CB 0.835 69.705 68.868 0.003 0.000 0.929 400 T HN 0.785 nan 8.240 nan 0.000 0.532 401 G N 2.520 111.322 108.800 0.005 0.000 3.107 401 G HA2 0.638 4.615 3.960 0.029 0.000 0.232 401 G HA3 0.638 4.615 3.960 0.029 0.000 0.232 401 G C -0.979 173.894 174.900 -0.044 0.000 1.339 401 G CA -0.971 44.125 45.100 -0.007 0.000 1.033 401 G HN 0.564 nan 8.290 nan 0.000 0.567 402 K N -0.563 119.797 120.400 -0.066 0.000 2.164 402 K HA 0.582 4.919 4.320 0.029 0.000 0.258 402 K C -1.135 175.380 176.600 -0.142 0.000 0.951 402 K CA -0.537 55.713 56.287 -0.061 0.000 0.844 402 K CB 2.515 34.995 32.500 -0.032 0.000 1.099 402 K HN 0.125 nan 8.250 nan 0.000 0.435 403 V N 4.906 124.678 119.914 -0.237 0.000 2.370 403 V HA 0.275 4.412 4.120 0.029 0.000 0.283 403 V C -2.139 173.779 176.094 -0.294 0.000 1.023 403 V CA -2.104 59.826 62.300 -0.617 0.000 0.857 403 V CB 1.194 32.450 31.823 -0.944 0.000 0.985 403 V HN 0.706 nan 8.190 nan 0.000 0.443 404 P HA 0.341 nan 4.420 nan 0.000 0.278 404 P C -1.465 175.747 177.300 -0.147 0.000 1.238 404 P CA -0.034 62.815 63.100 -0.420 0.000 0.794 404 P CB 0.663 32.246 31.700 -0.195 0.000 0.955 405 Y N 0.338 120.421 120.300 -0.362 0.000 2.625 405 Y HA 0.655 5.223 4.550 0.028 0.000 0.338 405 Y C -1.699 174.102 175.900 -0.164 0.000 1.123 405 Y CA -1.847 56.150 58.100 -0.171 0.000 1.046 405 Y CB 0.838 39.212 38.460 -0.144 0.000 1.299 405 Y HN 0.128 nan 8.280 nan 0.000 0.464 406 L N 3.892 125.071 121.223 -0.074 0.000 2.260 406 L HA 0.437 4.794 4.340 0.029 0.000 0.289 406 L C -0.330 176.489 176.870 -0.085 0.000 1.057 406 L CA -0.321 54.435 54.840 -0.140 0.000 0.811 406 L CB 0.438 42.479 42.059 -0.029 0.000 1.184 406 L HN 0.708 nan 8.230 nan 0.000 0.429 407 K N 2.960 123.225 120.400 -0.225 0.000 2.187 407 K HA 0.028 4.365 4.320 0.029 0.000 0.247 407 K C 0.782 177.376 176.600 -0.011 0.000 1.019 407 K CA -0.129 56.116 56.287 -0.069 0.000 0.893 407 K CB 0.619 33.043 32.500 -0.126 0.000 1.025 407 K HN 0.633 nan 8.250 nan 0.000 0.500 408 E N 1.151 121.366 120.200 0.024 0.000 2.265 408 E HA -0.191 4.176 4.350 0.029 0.000 0.196 408 E C 1.026 177.624 176.600 -0.004 0.000 0.996 408 E CA 1.120 57.530 56.400 0.015 0.000 0.832 408 E CB 0.069 29.784 29.700 0.024 0.000 0.756 408 E HN 0.551 nan 8.360 nan 0.000 0.491 409 N N -1.460 117.231 118.700 -0.015 0.000 2.398 409 N HA 0.010 4.767 4.740 0.029 0.000 0.188 409 N C 1.165 176.655 175.510 -0.032 0.000 1.122 409 N CA 0.642 53.680 53.050 -0.020 0.000 0.866 409 N CB 1.030 39.506 38.487 -0.019 0.000 0.970 409 N HN 0.187 nan 8.380 nan 0.000 0.462 410 G N -0.008 108.765 108.800 -0.045 0.000 2.179 410 G HA2 -0.182 3.795 3.960 0.029 0.000 0.220 410 G HA3 -0.182 3.795 3.960 0.029 0.000 0.220 410 G C 0.069 174.918 174.900 -0.085 0.000 0.990 410 G CA -0.010 45.057 45.100 -0.055 0.000 0.646 410 G HN 0.731 nan 8.290 nan 0.000 0.517 411 A N 0.319 123.077 122.820 -0.103 0.000 2.295 411 A HA 0.816 5.153 4.320 0.029 0.000 0.318 411 A C 0.483 177.941 177.584 -0.211 0.000 1.134 411 A CA -0.517 51.440 52.037 -0.133 0.000 0.827 411 A CB 0.717 19.656 19.000 -0.102 0.000 1.136 411 A HN 0.749 nan 8.150 nan 0.000 0.493 412 L N 1.878 122.966 121.223 -0.225 0.000 2.410 412 L HA 0.407 4.764 4.340 0.029 0.000 0.273 412 L C 1.029 177.607 176.870 -0.488 0.000 1.152 412 L CA 0.006 54.618 54.840 -0.380 0.000 0.855 412 L CB 0.710 42.599 42.059 -0.284 0.000 1.129 412 L HN 0.851 nan 8.230 nan 0.000 0.463 413 G N 2.364 110.599 108.800 -0.941 0.000 2.537 413 G HA2 0.712 4.689 3.960 0.029 0.000 0.323 413 G HA3 0.712 4.689 3.960 0.029 0.000 0.323 413 G C -1.444 172.867 174.900 -0.983 0.000 1.207 413 G CA -0.401 44.159 45.100 -0.900 0.000 0.976 413 G HN 0.313 nan 8.290 nan 0.000 0.487 414 F N -0.595 119.354 119.950 -0.001 0.000 2.556 414 F HA 0.608 5.153 4.527 0.029 0.000 0.314 414 F C 0.490 176.400 175.800 0.183 0.000 1.106 414 F CA -0.787 57.275 58.000 0.103 0.000 0.911 414 F CB 2.603 41.607 39.000 0.006 0.000 1.190 414 F HN 0.180 nan 8.300 nan 0.000 0.448 415 R N 1.713 122.348 120.500 0.226 0.000 2.711 415 R HA 0.599 4.956 4.340 0.029 0.000 0.284 415 R C -1.412 174.884 176.300 -0.007 0.000 0.968 415 R CA -1.386 54.746 56.100 0.054 0.000 0.924 415 R CB 2.312 32.548 30.300 -0.107 0.000 1.162 415 R HN 0.494 nan 8.270 nan 0.000 0.465 416 L N 1.812 123.023 121.223 -0.019 0.000 2.499 416 L HA 0.193 4.550 4.340 0.029 0.000 0.273 416 L C 0.477 177.296 176.870 -0.085 0.000 1.195 416 L CA 0.838 55.654 54.840 -0.039 0.000 0.882 416 L CB 0.719 42.765 42.059 -0.022 0.000 1.133 416 L HN 0.787 nan 8.230 nan 0.000 0.483 417 G N 3.902 112.641 108.800 -0.102 0.000 2.563 417 G HA2 0.186 4.163 3.960 0.029 0.000 0.283 417 G HA3 0.186 4.163 3.960 0.029 0.000 0.283 417 G C -0.456 174.410 174.900 -0.057 0.000 1.309 417 G CA -0.702 44.321 45.100 -0.129 0.000 1.022 417 G HN 0.645 nan 8.290 nan 0.000 0.501 418 E N 0.986 121.169 120.200 -0.027 0.000 2.414 418 E HA 0.008 4.375 4.350 0.029 0.000 0.263 418 E C 0.180 176.786 176.600 0.010 0.000 1.000 418 E CA 0.136 56.538 56.400 0.003 0.000 0.914 418 E CB 0.668 30.388 29.700 0.033 0.000 0.948 418 E HN 0.331 nan 8.360 nan 0.000 0.444 419 E N 2.590 122.793 120.200 0.005 0.000 2.480 419 E HA -0.076 4.291 4.350 0.029 0.000 0.258 419 E C 0.314 176.922 176.600 0.014 0.000 0.984 419 E CA 0.678 57.082 56.400 0.006 0.000 0.930 419 E CB 0.291 29.992 29.700 0.003 0.000 0.936 419 E HN 0.484 nan 8.360 nan 0.000 0.466 420 E N 0.302 120.510 120.200 0.014 0.000 2.390 420 E HA 0.563 4.930 4.350 0.029 0.000 0.277 420 E C -1.144 175.460 176.600 0.008 0.000 0.939 420 E CA -0.921 55.489 56.400 0.015 0.000 0.769 420 E CB 1.539 31.254 29.700 0.026 0.000 1.251 420 E HN 0.324 nan 8.360 nan 0.000 0.450 421 T N -0.494 114.063 114.554 0.005 0.000 2.907 421 T HA 0.688 5.056 4.350 0.029 0.000 0.292 421 T C -0.621 174.078 174.700 -0.002 0.000 1.043 421 T CA -1.078 61.021 62.100 -0.001 0.000 1.003 421 T CB 1.538 70.404 68.868 -0.002 0.000 1.084 421 T HN 0.714 nan 8.240 nan 0.000 0.483 422 K N 0.329 120.724 120.400 -0.008 0.000 2.352 422 K HA 0.693 5.030 4.320 0.029 0.000 0.240 422 K C -1.244 175.354 176.600 -0.004 0.000 1.017 422 K CA -1.055 55.227 56.287 -0.008 0.000 0.851 422 K CB 0.891 33.379 32.500 -0.019 0.000 1.261 422 K HN 0.312 nan 8.250 nan 0.000 0.451 423 D N 2.162 122.564 120.400 0.003 0.000 2.443 423 D HA 0.129 4.786 4.640 0.029 0.000 0.239 423 D C -2.112 174.197 176.300 0.015 0.000 1.136 423 D CA -1.061 52.949 54.000 0.017 0.000 0.879 423 D CB 0.467 41.286 40.800 0.032 0.000 1.195 423 D HN 0.330 nan 8.370 nan 0.000 0.443 424 P HA -0.007 nan 4.420 nan 0.000 0.271 424 P C 0.565 177.902 177.300 0.063 0.000 1.233 424 P CA -0.375 62.739 63.100 0.023 0.000 0.789 424 P CB 0.785 32.499 31.700 0.023 0.000 0.951 425 V N -0.035 119.907 119.914 0.048 0.000 2.523 425 V HA 0.063 4.201 4.120 0.029 0.000 0.226 425 V C 0.042 176.287 176.094 0.252 0.000 1.107 425 V CA 1.070 63.423 62.300 0.088 0.000 1.121 425 V CB -0.727 31.045 31.823 -0.085 0.000 0.753 425 V HN 0.448 nan 8.190 nan 0.000 0.497 426 Y N -0.161 120.172 120.300 0.056 0.000 2.472 426 Y HA 0.298 4.866 4.550 0.029 0.000 0.324 426 Y C 0.936 176.920 175.900 0.141 0.000 1.160 426 Y CA -0.501 57.703 58.100 0.172 0.000 1.381 426 Y CB 0.821 39.448 38.460 0.277 0.000 1.125 426 Y HN 0.155 nan 8.280 nan 0.000 0.541 427 T N 3.625 118.057 114.554 -0.203 0.000 2.915 427 T HA -0.053 4.314 4.350 0.029 0.000 0.269 427 T C -1.064 173.430 174.700 -0.344 0.000 1.071 427 T CA 1.413 63.345 62.100 -0.280 0.000 1.132 427 T CB -0.445 68.257 68.868 -0.277 0.000 0.878 427 T HN 0.407 nan 8.240 nan 0.000 0.479 428 P HA -0.075 nan 4.420 nan 0.000 0.216 428 P C 1.703 178.928 177.300 -0.125 0.000 1.150 428 P CA 0.893 63.738 63.100 -0.424 0.000 0.843 428 P CB -0.105 31.079 31.700 -0.861 0.000 0.787 429 M N -0.954 118.620 119.600 -0.043 0.000 2.073 429 M HA -0.106 4.391 4.480 0.029 0.000 0.258 429 M C 2.259 178.572 176.300 0.022 0.000 1.070 429 M CA 2.320 57.644 55.300 0.041 0.000 1.103 429 M CB -2.117 30.408 32.600 -0.125 0.000 1.321 429 M HN 0.004 nan 8.290 nan 0.000 0.405 430 G N -0.682 108.085 108.800 -0.055 0.000 2.440 430 G HA2 -0.151 3.826 3.960 0.029 0.000 0.218 430 G HA3 -0.151 3.826 3.960 0.029 0.000 0.218 430 G C 1.639 176.589 174.900 0.082 0.000 1.154 430 G CA 1.111 46.196 45.100 -0.027 0.000 0.767 430 G HN 0.367 nan 8.290 nan 0.000 0.552 431 V N 0.043 119.923 119.914 -0.057 0.000 2.287 431 V HA -0.150 3.987 4.120 0.029 0.000 0.248 431 V C 2.459 178.467 176.094 -0.145 0.000 1.053 431 V CA 1.807 64.097 62.300 -0.017 0.000 1.027 431 V CB -0.538 31.167 31.823 -0.196 0.000 0.646 431 V HN 0.366 nan 8.190 nan 0.000 0.447 432 F N -1.143 118.772 119.950 -0.059 0.000 2.512 432 F HA 0.136 4.680 4.527 0.029 0.000 0.296 432 F C 1.995 177.818 175.800 0.038 0.000 1.110 432 F CA 0.716 58.678 58.000 -0.064 0.000 1.446 432 F CB -0.268 38.717 39.000 -0.025 0.000 1.092 432 F HN 0.058 nan 8.300 nan 0.000 0.554 433 I N -0.123 120.531 120.570 0.139 0.000 2.163 433 I HA -0.285 3.903 4.170 0.029 0.000 0.240 433 I C 2.670 178.606 176.117 -0.302 0.000 1.081 433 I CA 1.895 63.161 61.300 -0.057 0.000 1.353 433 I CB -0.728 37.160 38.000 -0.187 0.000 1.054 433 I HN 0.181 nan 8.210 nan 0.000 0.407 434 T N -0.768 113.585 114.554 -0.334 0.000 2.867 434 T HA -0.076 4.291 4.350 0.029 0.000 0.268 434 T C 1.949 176.563 174.700 -0.144 0.000 1.057 434 T CA 0.941 62.819 62.100 -0.371 0.000 1.136 434 T CB -0.460 68.330 68.868 -0.129 0.000 0.874 434 T HN 0.323 nan 8.240 nan 0.000 0.466 435 A N 0.911 123.655 122.820 -0.127 0.000 1.858 435 A HA 0.038 4.375 4.320 0.029 0.000 0.216 435 A C 2.135 179.671 177.584 -0.080 0.000 1.190 435 A CA 1.256 53.187 52.037 -0.178 0.000 0.617 435 A CB -1.468 17.297 19.000 -0.392 0.000 0.827 435 A HN 0.730 nan 8.150 nan 0.000 0.443 436 W N -0.385 120.909 121.300 -0.011 0.000 2.392 436 W HA -0.035 4.648 4.660 0.037 0.000 0.279 436 W C 2.658 179.235 176.519 0.095 0.000 1.225 436 W CA 0.972 58.345 57.345 0.046 0.000 1.233 436 W CB 0.080 29.556 29.460 0.028 0.000 1.122 436 W HN 0.439 nan 8.180 nan 0.000 0.561 437 A N 0.226 123.176 122.820 0.216 0.000 1.898 437 A HA -0.100 4.237 4.320 0.029 0.000 0.214 437 A C 1.928 179.632 177.584 0.200 0.000 1.183 437 A CA 1.061 53.209 52.037 0.184 0.000 0.622 437 A CB -0.585 18.486 19.000 0.118 0.000 0.824 437 A HN 0.207 nan 8.150 nan 0.000 0.444 438 R N -1.948 118.637 120.500 0.140 0.000 2.091 438 R HA -0.176 4.182 4.340 0.029 0.000 0.238 438 R C 2.121 178.461 176.300 0.067 0.000 1.136 438 R CA 1.807 57.959 56.100 0.088 0.000 0.959 438 R CB -0.573 29.735 30.300 0.012 0.000 0.856 438 R HN 0.685 nan 8.270 nan 0.000 0.437 439 Y N 1.718 122.018 120.300 0.001 0.000 2.070 439 Y HA -0.290 4.276 4.550 0.027 0.000 0.280 439 Y C 2.338 178.308 175.900 0.115 0.000 1.148 439 Y CA 2.185 60.302 58.100 0.029 0.000 1.125 439 Y CB -0.655 37.856 38.460 0.085 0.000 0.975 439 Y HN -0.033 nan 8.280 nan 0.000 0.492 440 T N -0.566 114.142 114.554 0.257 0.000 2.624 440 T HA -0.252 4.115 4.350 0.029 0.000 0.268 440 T C 1.770 176.640 174.700 0.284 0.000 1.041 440 T CA 2.397 64.629 62.100 0.221 0.000 1.159 440 T CB -0.796 68.205 68.868 0.221 0.000 0.863 440 T HN 0.435 nan 8.240 nan 0.000 0.434 441 T N 1.537 116.265 114.554 0.289 0.000 2.812 441 T HA 0.140 4.507 4.350 0.029 0.000 0.264 441 T C 2.036 176.833 174.700 0.162 0.000 1.042 441 T CA 0.721 63.072 62.100 0.418 0.000 1.140 441 T CB -0.315 68.785 68.868 0.387 0.000 0.870 441 T HN 0.297 nan 8.240 nan 0.000 0.445 442 I N 1.831 122.363 120.570 -0.063 0.000 2.315 442 I HA -0.165 4.023 4.170 0.029 0.000 0.248 442 I C 2.911 178.921 176.117 -0.179 0.000 1.117 442 I CA 1.474 62.606 61.300 -0.281 0.000 1.404 442 I CB -0.603 37.054 38.000 -0.573 0.000 1.071 442 I HN 0.404 nan 8.210 nan 0.000 0.419 443 T N -0.954 113.482 114.554 -0.197 0.000 2.867 443 T HA -0.042 4.325 4.350 0.029 0.000 0.268 443 T C 1.954 176.562 174.700 -0.153 0.000 1.057 443 T CA 0.925 62.907 62.100 -0.196 0.000 1.136 443 T CB -0.344 68.298 68.868 -0.376 0.000 0.874 443 T HN 0.320 nan 8.240 nan 0.000 0.466 444 A N 1.849 124.580 122.820 -0.148 0.000 1.897 444 A HA 0.459 4.796 4.320 0.029 0.000 0.215 444 A C 2.841 180.269 177.584 -0.259 0.000 1.181 444 A CA 1.573 53.436 52.037 -0.291 0.000 0.620 444 A CB -1.391 17.272 19.000 -0.562 0.000 0.821 444 A HN 0.712 nan 8.150 nan 0.000 0.443 445 A N -0.803 121.932 122.820 -0.141 0.000 1.908 445 A HA -0.233 4.104 4.320 0.029 0.000 0.218 445 A C 2.162 179.748 177.584 0.003 0.000 1.181 445 A CA 2.223 54.242 52.037 -0.030 0.000 0.627 445 A CB -0.537 18.516 19.000 0.088 0.000 0.818 445 A HN 0.520 nan 8.150 nan 0.000 0.445 446 Q N -0.198 119.591 119.800 -0.019 0.000 2.119 446 Q HA 0.024 4.382 4.340 0.029 0.000 0.201 446 Q C 1.960 177.923 176.000 -0.061 0.000 0.972 446 Q CA 1.954 57.752 55.803 -0.009 0.000 0.847 446 Q CB -0.626 28.099 28.738 -0.022 0.000 0.903 446 Q HN 0.559 nan 8.270 nan 0.000 0.433 447 A N -1.121 121.638 122.820 -0.101 0.000 2.015 447 A HA -0.098 4.239 4.320 0.029 0.000 0.219 447 A C 1.694 179.223 177.584 -0.092 0.000 1.163 447 A CA 1.268 53.234 52.037 -0.118 0.000 0.646 447 A CB -0.417 18.492 19.000 -0.152 0.000 0.806 447 A HN 0.504 nan 8.150 nan 0.000 0.448 448 C N -1.369 117.882 119.300 -0.081 0.000 2.563 448 C HA 0.293 4.770 4.460 0.029 0.000 0.307 448 C C 1.630 176.638 174.990 0.031 0.000 1.371 448 C CA -0.748 58.235 59.018 -0.057 0.000 1.772 448 C CB -2.568 25.097 27.740 -0.126 0.000 2.283 448 C HN 0.667 nan 8.230 nan 0.000 0.570 449 Y N 3.827 124.089 120.300 -0.063 0.000 2.096 449 Y HA -0.317 4.250 4.550 0.028 0.000 0.278 449 Y C 2.196 178.115 175.900 0.031 0.000 1.192 449 Y CA 2.621 60.709 58.100 -0.021 0.000 1.143 449 Y CB -0.086 38.313 38.460 -0.102 0.000 0.963 449 Y HN 0.527 nan 8.280 nan 0.000 0.505 450 D N -0.743 119.703 120.400 0.076 0.000 2.309 450 D HA -0.162 4.495 4.640 0.029 0.000 0.212 450 D C 1.596 177.905 176.300 0.015 0.000 0.968 450 D CA 1.413 55.427 54.000 0.024 0.000 0.882 450 D CB -0.452 40.383 40.800 0.057 0.000 0.918 450 D HN 0.458 nan 8.370 nan 0.000 0.503 451 R N -1.104 119.405 120.500 0.014 0.000 2.419 451 R HA 0.265 4.622 4.340 0.029 0.000 0.235 451 R C 0.176 176.489 176.300 0.021 0.000 0.899 451 R CA -0.749 55.369 56.100 0.031 0.000 1.048 451 R CB 0.514 30.816 30.300 0.003 0.000 1.182 451 R HN 0.052 nan 8.270 nan 0.000 0.544 452 I N 1.671 122.258 120.570 0.028 0.000 2.741 452 I HA -0.109 4.078 4.170 0.029 0.000 0.288 452 I C 0.955 177.088 176.117 0.027 0.000 1.192 452 I CA 0.482 61.819 61.300 0.062 0.000 1.426 452 I CB 0.468 38.570 38.000 0.169 0.000 1.367 452 I HN 0.113 nan 8.210 nan 0.000 0.563 453 I N 6.974 127.452 120.570 -0.152 0.000 3.039 453 I HA 0.110 4.298 4.170 0.029 0.000 0.270 453 I C -0.477 175.429 176.117 -0.352 0.000 1.150 453 I CA -0.005 61.026 61.300 -0.449 0.000 1.448 453 I CB 0.076 37.570 38.000 -0.843 0.000 1.197 453 I HN 0.534 nan 8.210 nan 0.000 0.450 454 Y N 0.103 120.179 120.300 -0.374 0.000 2.521 454 Y HA 0.429 4.996 4.550 0.028 0.000 0.326 454 Y C -1.614 174.200 175.900 -0.142 0.000 1.176 454 Y CA -1.551 56.281 58.100 -0.445 0.000 1.079 454 Y CB 1.429 39.355 38.460 -0.891 0.000 1.341 454 Y HN -0.116 nan 8.280 nan 0.000 0.456 455 C N 3.784 122.690 119.300 -0.656 0.000 2.547 455 C HA 0.599 5.076 4.460 0.029 0.000 0.313 455 C C -1.307 173.261 174.990 -0.703 0.000 1.191 455 C CA -0.667 58.141 59.018 -0.350 0.000 1.474 455 C CB 1.566 29.331 27.740 0.042 0.000 2.081 455 C HN 0.746 nan 8.230 nan 0.000 0.476 456 D N 1.226 121.491 120.400 -0.224 0.000 2.346 456 D HA 0.410 5.067 4.640 0.029 0.000 0.255 456 D C 0.684 177.052 176.300 0.114 0.000 1.276 456 D CA 0.372 54.333 54.000 -0.064 0.000 0.941 456 D CB 0.833 41.686 40.800 0.089 0.000 1.199 456 D HN 0.790 nan 8.370 nan 0.000 0.537 457 T N 1.913 116.552 114.554 0.141 0.000 13.398 457 T HA -0.270 4.097 4.350 0.029 0.000 0.418 457 T C 0.631 175.446 174.700 0.192 0.000 1.446 457 T CA 1.686 63.892 62.100 0.177 0.000 2.363 457 T CB -1.088 67.837 68.868 0.094 0.000 2.794 457 T HN 0.589 nan 8.240 nan 0.000 0.571 458 D N 1.846 122.338 120.400 0.154 0.000 2.535 458 D HA 0.400 5.057 4.640 0.029 0.000 0.229 458 D C 0.022 176.439 176.300 0.196 0.000 1.238 458 D CA 0.562 54.608 54.000 0.078 0.000 0.824 458 D CB 0.138 40.919 40.800 -0.031 0.000 1.045 458 D HN 0.767 nan 8.370 nan 0.000 0.500 459 S N 0.112 116.069 115.700 0.427 0.000 2.537 459 S HA 0.691 5.178 4.470 0.029 0.000 0.270 459 S C -0.508 174.453 174.600 0.601 0.000 1.142 459 S CA -1.067 57.488 58.200 0.591 0.000 0.870 459 S CB 1.510 64.985 63.200 0.459 0.000 1.112 459 S HN 0.338 nan 8.310 nan 0.000 0.466 460 I N -0.639 120.276 120.570 0.574 0.000 2.498 460 I HA 0.594 4.781 4.170 0.029 0.000 0.290 460 I C -0.917 175.466 176.117 0.443 0.000 1.032 460 I CA -0.821 60.717 61.300 0.397 0.000 1.073 460 I CB 1.738 39.782 38.000 0.075 0.000 1.251 460 I HN 0.712 nan 8.210 nan 0.000 0.426 461 H N 6.619 125.803 119.070 0.191 0.000 2.504 461 H HA 0.611 5.184 4.556 0.029 0.000 0.322 461 H C -0.882 174.479 175.328 0.055 0.000 1.055 461 H CA -0.766 55.384 56.048 0.171 0.000 1.231 461 H CB 2.207 32.044 29.762 0.125 0.000 1.417 461 H HN 0.411 nan 8.280 nan 0.000 0.472 462 L N 2.294 123.611 121.223 0.156 0.000 2.341 462 L HA 0.302 4.660 4.340 0.029 0.000 0.267 462 L C 0.713 177.555 176.870 -0.048 0.000 1.009 462 L CA -1.059 53.802 54.840 0.034 0.000 0.819 462 L CB 2.240 44.341 42.059 0.070 0.000 1.323 462 L HN 0.633 nan 8.230 nan 0.000 0.425 463 T N -1.053 113.449 114.554 -0.087 0.000 2.899 463 T HA 0.584 4.951 4.350 0.029 0.000 0.295 463 T C 0.473 175.130 174.700 -0.072 0.000 1.033 463 T CA 0.203 62.255 62.100 -0.079 0.000 1.084 463 T CB 1.440 70.303 68.868 -0.009 0.000 0.979 463 T HN 1.112 nan 8.240 nan 0.000 0.532 464 G N 1.146 109.893 108.800 -0.087 0.000 2.828 464 G HA2 -0.043 3.934 3.960 0.029 0.000 0.463 464 G HA3 -0.043 3.934 3.960 0.029 0.000 0.463 464 G C 0.376 175.200 174.900 -0.126 0.000 1.394 464 G CA 0.283 45.336 45.100 -0.079 0.000 0.862 464 G HN 1.903 nan 8.290 nan 0.000 0.540 465 T N -2.931 111.563 114.554 -0.100 0.000 3.058 465 T HA 0.454 4.822 4.350 0.029 0.000 0.278 465 T C 0.156 174.791 174.700 -0.107 0.000 0.974 465 T CA 0.674 62.704 62.100 -0.116 0.000 0.893 465 T CB 0.632 69.446 68.868 -0.091 0.000 1.138 465 T HN 0.621 nan 8.240 nan 0.000 0.529 466 E N 1.468 121.623 120.200 -0.076 0.000 2.204 466 E HA 0.484 4.851 4.350 0.029 0.000 0.276 466 E C -0.183 176.398 176.600 -0.033 0.000 0.974 466 E CA -0.967 55.400 56.400 -0.055 0.000 0.815 466 E CB 1.996 31.678 29.700 -0.030 0.000 1.119 466 E HN 0.417 nan 8.360 nan 0.000 0.393 467 I N 3.703 124.271 120.570 -0.003 0.000 2.598 467 I HA 0.010 4.197 4.170 0.029 0.000 0.284 467 I C -1.937 174.172 176.117 -0.013 0.000 1.140 467 I CA -1.440 59.907 61.300 0.077 0.000 1.420 467 I CB 0.023 38.095 38.000 0.120 0.000 1.387 467 I HN 0.062 nan 8.210 nan 0.000 0.553 468 P HA 0.015 nan 4.420 nan 0.000 0.265 468 P C -0.075 177.166 177.300 -0.098 0.000 1.193 468 P CA -0.061 62.977 63.100 -0.104 0.000 0.765 468 P CB 0.550 32.148 31.700 -0.170 0.000 0.823 469 D N 1.496 121.858 120.400 -0.064 0.000 2.218 469 D HA -0.119 4.539 4.640 0.029 0.000 0.204 469 D C 1.768 178.031 176.300 -0.062 0.000 0.976 469 D CA 0.841 54.812 54.000 -0.048 0.000 0.853 469 D CB -0.294 40.488 40.800 -0.031 0.000 0.939 469 D HN 0.094 nan 8.370 nan 0.000 0.481 470 V N 1.260 121.122 119.914 -0.087 0.000 2.759 470 V HA -0.130 4.007 4.120 0.029 0.000 0.256 470 V C 1.791 177.811 176.094 -0.124 0.000 1.080 470 V CA 1.153 63.396 62.300 -0.095 0.000 1.101 470 V CB -0.219 31.541 31.823 -0.104 0.000 0.698 470 V HN 0.314 nan 8.190 nan 0.000 0.477 471 I N -4.810 115.654 120.570 -0.176 0.000 4.082 471 I HA 0.275 4.462 4.170 0.029 0.000 0.337 471 I C 1.867 177.914 176.117 -0.117 0.000 1.352 471 I CA 0.029 61.201 61.300 -0.214 0.000 1.097 471 I CB -0.264 37.468 38.000 -0.447 0.000 1.048 471 I HN -0.085 nan 8.210 nan 0.000 0.393 472 K N 1.764 122.127 120.400 -0.061 0.000 2.113 472 K HA -0.168 4.169 4.320 0.029 0.000 0.208 472 K C 0.872 177.515 176.600 0.072 0.000 1.047 472 K CA 1.702 57.997 56.287 0.014 0.000 0.928 472 K CB -0.229 32.280 32.500 0.016 0.000 0.716 472 K HN 0.473 nan 8.250 nan 0.000 0.446 473 D N 0.469 120.906 120.400 0.062 0.000 2.363 473 D HA -0.030 4.628 4.640 0.029 0.000 0.220 473 D C 1.472 177.881 176.300 0.182 0.000 0.994 473 D CA 0.532 54.599 54.000 0.111 0.000 0.890 473 D CB 0.130 40.975 40.800 0.074 0.000 0.906 473 D HN 0.446 nan 8.370 nan 0.000 0.530 474 I N -2.911 117.748 120.570 0.148 0.000 3.936 474 I HA 0.225 4.412 4.170 0.029 0.000 0.330 474 I C -0.228 176.126 176.117 0.395 0.000 1.509 474 I CA -0.341 61.047 61.300 0.146 0.000 1.126 474 I CB 0.595 38.602 38.000 0.011 0.000 1.115 474 I HN -0.389 nan 8.210 nan 0.000 0.424 475 V N 1.945 122.088 119.914 0.381 0.000 2.439 475 V HA 0.485 4.622 4.120 0.029 0.000 0.282 475 V C -0.961 175.365 176.094 0.388 0.000 1.039 475 V CA 0.097 62.650 62.300 0.421 0.000 0.913 475 V CB 1.430 33.453 31.823 0.335 0.000 0.983 475 V HN 0.440 nan 8.190 nan 0.000 0.460 476 D N 4.331 124.942 120.400 0.352 0.000 2.836 476 D HA 0.402 5.059 4.640 0.029 0.000 0.215 476 D C -2.269 174.116 176.300 0.143 0.000 1.255 476 D CA -0.829 53.263 54.000 0.153 0.000 0.822 476 D CB 2.835 43.583 40.800 -0.087 0.000 1.656 476 D HN 0.252 nan 8.370 nan 0.000 0.511 477 P HA 0.034 nan 4.420 nan 0.000 0.233 477 P C 0.286 177.607 177.300 0.035 0.000 1.167 477 P CA 0.764 63.904 63.100 0.066 0.000 0.770 477 P CB 0.519 32.241 31.700 0.036 0.000 0.837 478 K N -1.226 119.178 120.400 0.006 0.000 2.631 478 K HA 0.148 4.486 4.320 0.029 0.000 0.200 478 K C 0.485 177.065 176.600 -0.033 0.000 1.481 478 K CA -0.184 56.094 56.287 -0.015 0.000 1.087 478 K CB 0.503 32.986 32.500 -0.028 0.000 1.502 478 K HN -0.061 nan 8.250 nan 0.000 0.560 479 K N 2.300 122.644 120.400 -0.094 0.000 2.491 479 K HA -0.038 4.300 4.320 0.029 0.000 0.279 479 K C -0.211 176.405 176.600 0.026 0.000 1.026 479 K CA -0.170 56.033 56.287 -0.141 0.000 1.070 479 K CB 0.282 32.463 32.500 -0.533 0.000 0.887 479 K HN -0.048 nan 8.250 nan 0.000 0.481 480 L N 2.898 124.125 121.223 0.007 0.000 2.601 480 L HA -0.020 4.337 4.340 0.029 0.000 0.277 480 L C 1.227 178.172 176.870 0.125 0.000 1.219 480 L CA 1.942 56.790 54.840 0.013 0.000 0.915 480 L CB -0.069 41.917 42.059 -0.122 0.000 1.160 480 L HN 0.949 nan 8.230 nan 0.000 0.494 481 G N 2.337 111.175 108.800 0.062 0.000 2.225 481 G HA2 -0.334 3.644 3.960 0.029 0.000 0.254 481 G HA3 -0.334 3.644 3.960 0.029 0.000 0.254 481 G C 0.277 175.136 174.900 -0.070 0.000 0.988 481 G CA 0.330 45.430 45.100 0.000 0.000 0.625 481 G HN 0.622 nan 8.290 nan 0.000 0.527 482 Y N -0.773 119.481 120.300 -0.077 0.000 2.298 482 Y HA 0.523 5.090 4.550 0.027 0.000 0.329 482 Y C 0.654 176.513 175.900 -0.069 0.000 1.293 482 Y CA -0.785 57.310 58.100 -0.008 0.000 1.388 482 Y CB 0.540 39.048 38.460 0.080 0.000 1.309 482 Y HN 0.165 nan 8.280 nan 0.000 0.544 483 W N 1.210 122.655 121.300 0.241 0.000 2.322 483 W HA 0.580 5.259 4.660 0.030 0.000 0.307 483 W C -0.498 176.217 176.519 0.327 0.000 1.220 483 W CA -0.556 56.942 57.345 0.256 0.000 1.210 483 W CB 0.718 30.298 29.460 0.201 0.000 1.223 483 W HN 0.420 nan 8.180 nan 0.000 0.511 484 A N 3.066 126.169 122.820 0.471 0.000 2.274 484 A HA 0.215 4.552 4.320 0.029 0.000 0.309 484 A C -0.566 177.234 177.584 0.361 0.000 1.226 484 A CA -0.669 51.574 52.037 0.343 0.000 0.853 484 A CB 0.012 19.120 19.000 0.180 0.000 1.146 484 A HN 0.768 nan 8.150 nan 0.000 0.518 485 H N 2.356 121.486 119.070 0.101 0.000 3.215 485 H HA 0.037 4.610 4.556 0.028 0.000 0.253 485 H C 0.816 176.033 175.328 -0.185 0.000 1.102 485 H CA 0.511 56.340 56.048 -0.364 0.000 1.482 485 H CB 0.431 29.978 29.762 -0.358 0.000 1.542 485 H HN 0.960 nan 8.280 nan 0.000 0.498 486 E N 3.455 123.572 120.200 -0.138 0.000 2.075 486 E HA -0.045 4.322 4.350 0.029 0.000 0.190 486 E C -0.154 176.314 176.600 -0.220 0.000 0.969 486 E CA 0.617 56.942 56.400 -0.124 0.000 0.815 486 E CB 0.413 30.104 29.700 -0.014 0.000 0.776 486 E HN 0.645 nan 8.360 nan 0.000 0.457 487 S N -1.370 114.204 115.700 -0.209 0.000 2.625 487 S HA 0.520 5.007 4.470 0.029 0.000 0.271 487 S C -0.771 173.800 174.600 -0.049 0.000 1.161 487 S CA -0.977 57.132 58.200 -0.151 0.000 0.820 487 S CB 2.102 65.290 63.200 -0.020 0.000 1.137 487 S HN -0.034 nan 8.310 nan 0.000 0.470 488 T N 2.234 116.807 114.554 0.033 0.000 2.886 488 T HA 0.667 5.034 4.350 0.029 0.000 0.292 488 T C -1.010 173.780 174.700 0.149 0.000 1.012 488 T CA -0.550 61.598 62.100 0.080 0.000 0.982 488 T CB 0.555 69.506 68.868 0.138 0.000 1.018 488 T HN 0.631 nan 8.240 nan 0.000 0.451 489 F N 0.719 120.709 119.950 0.067 0.000 2.507 489 F HA 0.713 5.257 4.527 0.028 0.000 0.327 489 F C 1.101 176.795 175.800 -0.177 0.000 1.068 489 F CA -1.468 56.464 58.000 -0.113 0.000 0.965 489 F CB 1.420 40.390 39.000 -0.051 0.000 1.192 489 F HN 0.485 nan 8.300 nan 0.000 0.476 490 K N 0.894 121.125 120.400 -0.281 0.000 2.098 490 K HA 0.151 4.488 4.320 0.029 0.000 0.203 490 K C -0.052 176.584 176.600 0.060 0.000 1.051 490 K CA 0.780 56.901 56.287 -0.277 0.000 0.957 490 K CB 0.269 32.427 32.500 -0.570 0.000 0.738 490 K HN 0.912 nan 8.250 nan 0.000 0.447 491 R N -1.454 119.147 120.500 0.168 0.000 2.734 491 R HA 0.709 5.066 4.340 0.029 0.000 0.271 491 R C -1.800 174.674 176.300 0.289 0.000 1.021 491 R CA -1.032 55.205 56.100 0.229 0.000 0.893 491 R CB 1.667 31.930 30.300 -0.063 0.000 1.244 491 R HN 0.009 nan 8.270 nan 0.000 0.464 492 A N 0.891 123.878 122.820 0.278 0.000 2.610 492 A HA 0.721 5.058 4.320 0.029 0.000 0.291 492 A C -1.660 176.013 177.584 0.148 0.000 1.086 492 A CA -0.906 51.147 52.037 0.028 0.000 0.677 492 A CB 2.315 20.913 19.000 -0.670 0.000 1.278 492 A HN 0.639 nan 8.150 nan 0.000 0.414 493 K N 1.039 121.356 120.400 -0.138 0.000 2.615 493 K HA 0.503 4.841 4.320 0.029 0.000 0.249 493 K C -2.229 174.302 176.600 -0.115 0.000 0.977 493 K CA -0.298 55.983 56.287 -0.011 0.000 0.833 493 K CB 1.155 33.653 32.500 -0.003 0.000 1.208 493 K HN 0.638 nan 8.250 nan 0.000 0.443 494 Y N 4.618 124.900 120.300 -0.030 0.000 2.342 494 Y HA 0.243 4.810 4.550 0.028 0.000 0.338 494 Y C 1.062 176.956 175.900 -0.011 0.000 0.965 494 Y CA -0.616 57.448 58.100 -0.060 0.000 1.159 494 Y CB 1.213 39.527 38.460 -0.243 0.000 1.157 494 Y HN 0.465 nan 8.280 nan 0.000 0.486 495 L N 3.235 124.524 121.223 0.109 0.000 2.249 495 L HA 0.243 4.600 4.340 0.029 0.000 0.207 495 L C 0.752 177.640 176.870 0.031 0.000 1.090 495 L CA 0.646 55.494 54.840 0.012 0.000 0.802 495 L CB 0.071 42.039 42.059 -0.153 0.000 0.947 495 L HN 0.649 nan 8.230 nan 0.000 0.453 496 R N -1.533 119.010 120.500 0.072 0.000 2.888 496 R HA 0.211 4.568 4.340 0.029 0.000 0.277 496 R C -1.294 175.111 176.300 0.175 0.000 0.981 496 R CA -0.892 55.262 56.100 0.091 0.000 0.841 496 R CB 0.502 30.835 30.300 0.056 0.000 1.405 496 R HN -0.187 nan 8.270 nan 0.000 0.472 497 Q N 1.369 121.292 119.800 0.204 0.000 2.283 497 Q HA 0.049 4.406 4.340 0.029 0.000 0.301 497 Q C -0.516 175.651 176.000 0.278 0.000 1.063 497 Q CA 0.964 56.945 55.803 0.297 0.000 0.952 497 Q CB 0.352 29.206 28.738 0.193 0.000 1.166 497 Q HN 0.543 nan 8.270 nan 0.000 0.381 498 K N 0.100 120.744 120.400 0.406 0.000 3.130 498 K HA -0.198 4.139 4.320 0.029 0.000 0.282 498 K C -0.848 175.855 176.600 0.172 0.000 1.145 498 K CA 1.052 57.525 56.287 0.309 0.000 0.831 498 K CB -1.610 31.014 32.500 0.207 0.000 1.226 498 K HN 0.624 nan 8.250 nan 0.000 0.478 499 T N 0.560 115.229 114.554 0.192 0.000 3.103 499 T HA 0.449 4.816 4.350 0.029 0.000 0.352 499 T C -0.977 173.830 174.700 0.179 0.000 1.048 499 T CA -0.767 61.413 62.100 0.133 0.000 1.175 499 T CB 0.146 69.074 68.868 0.100 0.000 1.029 499 T HN 0.313 nan 8.240 nan 0.000 0.498 500 Y N 0.854 121.074 120.300 -0.134 0.000 2.656 500 Y HA 0.813 5.380 4.550 0.028 0.000 0.334 500 Y C -1.679 173.755 175.900 -0.776 0.000 1.179 500 Y CA -1.974 55.841 58.100 -0.476 0.000 1.050 500 Y CB 1.068 38.880 38.460 -1.080 0.000 1.308 500 Y HN 0.478 nan 8.280 nan 0.000 0.456 501 I N -0.048 120.017 120.570 -0.841 0.000 2.730 501 I HA 0.801 4.988 4.170 0.029 0.000 0.298 501 I C -1.462 174.222 176.117 -0.721 0.000 1.089 501 I CA -1.159 59.523 61.300 -1.031 0.000 1.041 501 I CB 2.593 39.785 38.000 -1.347 0.000 1.235 501 I HN 0.781 nan 8.210 nan 0.000 0.423 502 Q N 2.467 121.914 119.800 -0.589 0.000 2.345 502 Q HA 0.389 4.746 4.340 0.029 0.000 0.275 502 Q C -1.821 174.142 176.000 -0.062 0.000 1.063 502 Q CA -0.836 54.779 55.803 -0.315 0.000 0.819 502 Q CB 2.935 31.470 28.738 -0.339 0.000 1.356 502 Q HN 0.548 nan 8.270 nan 0.000 0.418 503 D N 2.334 122.808 120.400 0.124 0.000 2.456 503 D HA 0.339 4.996 4.640 0.029 0.000 0.219 503 D C -0.748 175.510 176.300 -0.069 0.000 1.126 503 D CA -0.050 53.999 54.000 0.081 0.000 0.890 503 D CB 0.522 41.334 40.800 0.021 0.000 1.025 503 D HN 0.339 nan 8.370 nan 0.000 0.511 504 I N 2.454 122.986 120.570 -0.064 0.000 2.396 504 I HA 0.137 4.324 4.170 0.029 0.000 0.292 504 I C 0.166 176.201 176.117 -0.138 0.000 0.999 504 I CA -0.810 60.450 61.300 -0.067 0.000 1.310 504 I CB 0.709 38.709 38.000 -0.001 0.000 1.404 504 I HN 0.200 nan 8.210 nan 0.000 0.496 505 Y N 6.566 126.829 120.300 -0.061 0.000 2.537 505 Y HA 0.182 4.749 4.550 0.028 0.000 0.339 505 Y C 0.415 176.316 175.900 0.001 0.000 1.066 505 Y CA -0.149 57.880 58.100 -0.118 0.000 1.357 505 Y CB 0.297 38.624 38.460 -0.222 0.000 1.175 505 Y HN 0.334 nan 8.280 nan 0.000 0.525 506 M N 4.294 124.028 119.600 0.223 0.000 2.664 506 M HA 0.490 4.987 4.480 0.029 0.000 0.314 506 M C -0.719 175.693 176.300 0.188 0.000 1.200 506 M CA -1.046 54.349 55.300 0.158 0.000 0.916 506 M CB 2.438 35.098 32.600 0.099 0.000 1.717 506 M HN 0.570 nan 8.290 nan 0.000 0.470 507 K N -0.334 120.132 120.400 0.110 0.000 2.508 507 K HA 0.649 4.986 4.320 0.029 0.000 0.260 507 K C -1.160 175.464 176.600 0.041 0.000 0.949 507 K CA -0.869 55.465 56.287 0.078 0.000 0.834 507 K CB 2.741 35.279 32.500 0.064 0.000 1.365 507 K HN 0.602 nan 8.250 nan 0.000 0.437 508 E N 1.255 121.470 120.200 0.025 0.000 2.277 508 E HA 0.193 4.560 4.350 0.029 0.000 0.274 508 E C -0.811 175.791 176.600 0.004 0.000 1.022 508 E CA -0.567 55.841 56.400 0.012 0.000 0.853 508 E CB 1.988 31.692 29.700 0.007 0.000 1.086 508 E HN 0.445 nan 8.360 nan 0.000 0.397 509 V N 2.484 122.397 119.914 -0.000 0.000 3.945 509 V HA 0.060 4.197 4.120 0.029 0.000 0.196 509 V C -0.685 175.405 176.094 -0.007 0.000 1.110 509 V CA 0.233 62.531 62.300 -0.005 0.000 1.411 509 V CB 0.828 32.647 31.823 -0.007 0.000 1.707 509 V HN 0.696 nan 8.190 nan 0.000 0.477 510 D N 0.627 121.022 120.400 -0.009 0.000 2.622 510 D HA 0.368 5.025 4.640 0.029 0.000 0.262 510 D C 0.908 177.203 176.300 -0.009 0.000 1.189 510 D CA 0.695 54.689 54.000 -0.010 0.000 0.985 510 D CB 0.262 41.055 40.800 -0.012 0.000 0.994 510 D HN 0.796 nan 8.370 nan 0.000 0.513 511 G N 2.059 110.855 108.800 -0.007 0.000 2.186 511 G HA2 -0.349 3.628 3.960 0.029 0.000 0.266 511 G HA3 -0.349 3.628 3.960 0.029 0.000 0.266 511 G C 0.189 175.086 174.900 -0.004 0.000 0.982 511 G CA 0.427 45.524 45.100 -0.005 0.000 0.670 511 G HN 0.437 nan 8.290 nan 0.000 0.533 512 K N -0.253 120.144 120.400 -0.005 0.000 2.292 512 K HA 0.657 4.994 4.320 0.029 0.000 0.257 512 K C 0.188 176.789 176.600 0.000 0.000 0.940 512 K CA -0.940 55.344 56.287 -0.005 0.000 0.811 512 K CB 2.090 34.584 32.500 -0.010 0.000 1.120 512 K HN 0.097 nan 8.250 nan 0.000 0.428 513 L N 3.341 124.567 121.223 0.004 0.000 2.361 513 L HA 0.242 4.599 4.340 0.029 0.000 0.278 513 L C -0.487 176.389 176.870 0.009 0.000 1.113 513 L CA -0.506 54.342 54.840 0.013 0.000 0.849 513 L CB 0.722 42.792 42.059 0.018 0.000 1.155 513 L HN 0.339 nan 8.230 nan 0.000 0.452 514 V N 2.831 122.754 119.914 0.014 0.000 2.914 514 V HA 0.235 4.372 4.120 0.029 0.000 0.314 514 V C -0.297 175.805 176.094 0.014 0.000 1.084 514 V CA -0.958 61.345 62.300 0.005 0.000 0.963 514 V CB 2.349 34.170 31.823 -0.002 0.000 1.025 514 V HN 0.610 nan 8.190 nan 0.000 0.432 515 E N 1.947 122.144 120.200 -0.005 0.000 2.480 515 E HA 0.430 4.797 4.350 0.029 0.000 0.258 515 E C 0.428 177.023 176.600 -0.007 0.000 0.984 515 E CA 0.772 57.166 56.400 -0.010 0.000 0.930 515 E CB 0.667 30.332 29.700 -0.060 0.000 0.936 515 E HN 0.864 nan 8.360 nan 0.000 0.466 516 G N 1.153 109.978 108.800 0.042 0.000 3.175 516 G HA2 0.600 4.577 3.960 0.029 0.000 0.255 516 G HA3 0.600 4.577 3.960 0.029 0.000 0.255 516 G C -0.761 174.146 174.900 0.012 0.000 1.352 516 G CA -0.414 44.713 45.100 0.045 0.000 1.037 516 G HN 0.527 nan 8.290 nan 0.000 0.556 517 S N -1.159 114.519 115.700 -0.038 0.000 2.689 517 S HA 0.607 5.094 4.470 0.029 0.000 0.306 517 S C -2.220 172.109 174.600 -0.453 0.000 1.104 517 S CA -1.261 56.833 58.200 -0.176 0.000 0.973 517 S CB 2.415 65.562 63.200 -0.088 0.000 1.121 517 S HN 0.160 nan 8.310 nan 0.000 0.523 518 P HA -0.066 nan 4.420 nan 0.000 0.223 518 P C 0.234 177.421 177.300 -0.188 0.000 1.144 518 P CA 1.401 63.943 63.100 -0.930 0.000 0.783 518 P CB -0.161 31.202 31.700 -0.562 0.000 0.771 519 D N -2.751 117.603 120.400 -0.077 0.000 2.422 519 D HA -0.006 4.652 4.640 0.029 0.000 0.218 519 D C 0.339 176.650 176.300 0.018 0.000 1.047 519 D CA 0.280 54.285 54.000 0.007 0.000 0.885 519 D CB -0.812 39.975 40.800 -0.022 0.000 1.035 519 D HN -0.044 nan 8.370 nan 0.000 0.502 520 D N 0.007 120.424 120.400 0.029 0.000 2.590 520 D HA 0.198 4.855 4.640 0.029 0.000 0.280 520 D C -1.345 175.020 176.300 0.108 0.000 1.197 520 D CA -0.828 53.186 54.000 0.024 0.000 0.967 520 D CB -0.313 40.489 40.800 0.004 0.000 0.987 520 D HN 0.310 nan 8.370 nan 0.000 0.508 521 Y N -1.260 119.019 120.300 -0.036 0.000 2.544 521 Y HA 0.493 5.060 4.550 0.028 0.000 0.342 521 Y C 0.374 176.299 175.900 0.042 0.000 1.062 521 Y CA -0.732 57.385 58.100 0.027 0.000 1.023 521 Y CB 1.202 39.727 38.460 0.108 0.000 1.308 521 Y HN -0.099 nan 8.280 nan 0.000 0.457 522 T N -2.255 112.306 114.554 0.013 0.000 2.955 522 T HA 0.381 4.748 4.350 0.029 0.000 0.251 522 T C -0.465 174.280 174.700 0.074 0.000 1.002 522 T CA 0.424 62.481 62.100 -0.071 0.000 0.970 522 T CB 0.101 68.951 68.868 -0.031 0.000 1.091 522 T HN 0.595 nan 8.240 nan 0.000 0.495 523 D N 0.172 120.709 120.400 0.228 0.000 2.523 523 D HA 0.610 5.267 4.640 0.029 0.000 0.236 523 D C -1.207 175.245 176.300 0.253 0.000 1.094 523 D CA -0.653 53.467 54.000 0.200 0.000 0.942 523 D CB 1.763 42.630 40.800 0.111 0.000 1.447 523 D HN 0.052 nan 8.370 nan 0.000 0.479 524 I N 1.412 122.071 120.570 0.148 0.000 2.410 524 I HA 0.245 4.432 4.170 0.029 0.000 0.286 524 I C -0.281 175.868 176.117 0.053 0.000 1.009 524 I CA -0.636 60.699 61.300 0.059 0.000 1.111 524 I CB 1.433 39.439 38.000 0.010 0.000 1.262 524 I HN 0.229 nan 8.210 nan 0.000 0.443 525 K N 6.338 126.760 120.400 0.037 0.000 2.234 525 K HA 0.293 4.630 4.320 0.029 0.000 0.277 525 K C -0.944 175.701 176.600 0.074 0.000 1.038 525 K CA -0.488 55.828 56.287 0.048 0.000 0.888 525 K CB 1.036 33.544 32.500 0.015 0.000 1.091 525 K HN 0.323 nan 8.250 nan 0.000 0.467 526 F N 3.562 123.481 119.950 -0.052 0.000 2.444 526 F HA 0.179 4.724 4.527 0.029 0.000 0.360 526 F C -0.188 175.537 175.800 -0.124 0.000 1.106 526 F CA 0.151 58.108 58.000 -0.071 0.000 1.170 526 F CB 0.968 39.936 39.000 -0.054 0.000 1.113 526 F HN 0.343 nan 8.300 nan 0.000 0.521 527 S N 5.307 120.574 115.700 -0.721 0.000 2.473 527 S HA 0.769 5.256 4.470 0.029 0.000 0.307 527 S C -1.361 172.620 174.600 -1.031 0.000 1.094 527 S CA -0.605 57.185 58.200 -0.684 0.000 1.070 527 S CB 1.022 63.989 63.200 -0.388 0.000 1.019 527 S HN 0.427 nan 8.310 nan 0.000 0.480 528 V N 6.128 125.525 119.914 -0.862 0.000 2.409 528 V HA 0.573 4.710 4.120 0.029 0.000 0.291 528 V C -0.626 175.059 176.094 -0.682 0.000 1.020 528 V CA -0.848 60.923 62.300 -0.882 0.000 0.848 528 V CB 1.721 33.126 31.823 -0.697 0.000 0.990 528 V HN 0.708 nan 8.190 nan 0.000 0.430 529 K N 3.202 123.094 120.400 -0.845 0.000 2.394 529 K HA 0.612 4.949 4.320 0.029 0.000 0.260 529 K C -1.138 175.174 176.600 -0.479 0.000 0.967 529 K CA -0.228 55.630 56.287 -0.716 0.000 0.855 529 K CB 1.785 33.591 32.500 -1.158 0.000 1.101 529 K HN 0.731 nan 8.250 nan 0.000 0.433 530 C N 2.682 121.840 119.300 -0.236 0.000 2.892 530 C HA 0.453 4.930 4.460 0.029 0.000 0.360 530 C C -0.034 174.947 174.990 -0.016 0.000 1.054 530 C CA -0.691 58.294 59.018 -0.054 0.000 1.326 530 C CB -0.234 27.522 27.740 0.027 0.000 1.806 530 C HN 0.921 nan 8.230 nan 0.000 0.490 531 A N 3.682 126.530 122.820 0.047 0.000 2.580 531 A HA 0.439 4.776 4.320 0.029 0.000 0.244 531 A C 1.642 179.302 177.584 0.127 0.000 1.045 531 A CA 1.588 53.669 52.037 0.073 0.000 0.761 531 A CB -0.397 18.663 19.000 0.102 0.000 0.962 531 A HN 2.678 nan 8.150 nan 0.000 0.512 532 G N 1.522 110.365 108.800 0.072 0.000 2.284 532 G HA2 -0.282 3.695 3.960 0.029 0.000 0.247 532 G HA3 -0.282 3.695 3.960 0.029 0.000 0.247 532 G C 0.498 175.283 174.900 -0.191 0.000 1.012 532 G CA 0.466 45.631 45.100 0.108 0.000 0.618 532 G HN 1.138 nan 8.290 nan 0.000 0.521 533 M N 3.573 122.910 119.600 -0.439 0.000 2.194 533 M HA 0.432 4.929 4.480 0.029 0.000 0.347 533 M C 1.151 177.214 176.300 -0.395 0.000 1.439 533 M CA 0.431 55.240 55.300 -0.818 0.000 1.131 533 M CB 0.351 32.578 32.600 -0.623 0.000 1.733 533 M HN 0.441 nan 8.290 nan 0.000 0.467 534 T N 0.884 115.234 114.554 -0.341 0.000 2.828 534 T HA 0.145 4.513 4.350 0.029 0.000 0.290 534 T C 0.778 175.394 174.700 -0.141 0.000 1.019 534 T CA -0.907 61.086 62.100 -0.179 0.000 1.031 534 T CB 0.772 69.567 68.868 -0.122 0.000 1.001 534 T HN 0.593 nan 8.240 nan 0.000 0.531 535 D N 0.173 120.513 120.400 -0.100 0.000 2.182 535 D HA -0.109 4.548 4.640 0.029 0.000 0.201 535 D C 1.895 178.162 176.300 -0.054 0.000 0.986 535 D CA 1.220 55.173 54.000 -0.079 0.000 0.847 535 D CB -0.059 40.704 40.800 -0.062 0.000 0.942 535 D HN 0.728 nan 8.370 nan 0.000 0.467 536 K N 0.591 120.965 120.400 -0.044 0.000 2.097 536 K HA -0.070 4.267 4.320 0.029 0.000 0.205 536 K C 2.191 178.796 176.600 0.008 0.000 1.050 536 K CA 0.712 56.989 56.287 -0.017 0.000 0.938 536 K CB -0.049 32.441 32.500 -0.017 0.000 0.718 536 K HN 0.071 nan 8.250 nan 0.000 0.442 537 I N 0.936 121.506 120.570 -0.001 0.000 2.353 537 I HA -0.222 3.965 4.170 0.029 0.000 0.248 537 I C 2.111 178.282 176.117 0.090 0.000 1.119 537 I CA 1.048 62.389 61.300 0.068 0.000 1.417 537 I CB -0.121 37.900 38.000 0.034 0.000 1.078 537 I HN 0.139 nan 8.210 nan 0.000 0.421 538 K N 1.051 121.442 120.400 -0.014 0.000 2.152 538 K HA -0.205 4.132 4.320 0.029 0.000 0.206 538 K C 1.941 178.546 176.600 0.009 0.000 1.048 538 K CA 1.340 57.597 56.287 -0.051 0.000 0.933 538 K CB -0.105 32.325 32.500 -0.116 0.000 0.721 538 K HN 0.263 nan 8.250 nan 0.000 0.447 539 K N 0.612 121.030 120.400 0.030 0.000 2.362 539 K HA -0.078 4.259 4.320 0.029 0.000 0.200 539 K C 1.442 178.091 176.600 0.082 0.000 1.046 539 K CA 0.754 57.072 56.287 0.052 0.000 0.952 539 K CB 0.230 32.750 32.500 0.033 0.000 0.753 539 K HN 0.115 nan 8.250 nan 0.000 0.466 540 E N 0.272 120.550 120.200 0.130 0.000 2.442 540 E HA -0.004 4.363 4.350 0.029 0.000 0.195 540 E C 0.028 176.762 176.600 0.222 0.000 1.030 540 E CA 0.251 56.768 56.400 0.196 0.000 0.869 540 E CB 0.325 30.202 29.700 0.296 0.000 0.857 540 E HN -0.023 nan 8.360 nan 0.000 0.505 541 V N 2.892 122.880 119.914 0.123 0.000 2.488 541 V HA 0.102 4.239 4.120 0.029 0.000 0.277 541 V C 0.666 176.760 176.094 -0.001 0.000 1.046 541 V CA -0.019 62.279 62.300 -0.004 0.000 0.986 541 V CB 1.052 32.792 31.823 -0.138 0.000 0.989 541 V HN 0.197 nan 8.190 nan 0.000 0.475 542 T N 1.227 115.746 114.554 -0.059 0.000 2.940 542 T HA 0.477 4.844 4.350 0.029 0.000 0.288 542 T C 0.740 175.377 174.700 -0.105 0.000 1.045 542 T CA -0.505 61.460 62.100 -0.225 0.000 1.018 542 T CB 1.113 69.919 68.868 -0.103 0.000 1.151 542 T HN 0.204 nan 8.240 nan 0.000 0.529 543 F N 0.898 120.694 119.950 -0.257 0.000 2.202 543 F HA -0.020 4.524 4.527 0.028 0.000 0.301 543 F C 2.379 178.196 175.800 0.029 0.000 1.082 543 F CA 1.692 59.667 58.000 -0.043 0.000 1.313 543 F CB -0.219 38.740 39.000 -0.068 0.000 1.024 543 F HN 0.677 nan 8.300 nan 0.000 0.495 544 E N -0.318 119.983 120.200 0.169 0.000 2.107 544 E HA -0.171 4.196 4.350 0.029 0.000 0.191 544 E C 1.603 178.281 176.600 0.129 0.000 0.982 544 E CA 1.293 57.773 56.400 0.134 0.000 0.809 544 E CB -0.322 29.430 29.700 0.087 0.000 0.756 544 E HN 0.472 nan 8.360 nan 0.000 0.459 545 N N -0.337 118.447 118.700 0.140 0.000 2.280 545 N HA -0.058 4.699 4.740 0.029 0.000 0.192 545 N C -0.354 175.268 175.510 0.187 0.000 1.109 545 N CA -0.155 53.016 53.050 0.201 0.000 0.855 545 N CB -0.196 38.472 38.487 0.303 0.000 0.974 545 N HN -0.009 nan 8.380 nan 0.000 0.482 546 F N 3.084 122.978 119.950 -0.093 0.000 2.619 546 F HA 0.287 4.831 4.527 0.029 0.000 0.350 546 F C 0.199 175.941 175.800 -0.098 0.000 1.259 546 F CA -0.761 57.115 58.000 -0.207 0.000 1.204 546 F CB -0.298 38.531 39.000 -0.286 0.000 1.556 546 F HN 0.094 nan 8.300 nan 0.000 0.650 547 K N 1.713 121.967 120.400 -0.242 0.000 2.533 547 K HA 0.538 4.875 4.320 0.029 0.000 0.284 547 K C -1.520 174.994 176.600 -0.144 0.000 1.025 547 K CA -1.167 55.008 56.287 -0.187 0.000 0.900 547 K CB 1.050 33.529 32.500 -0.035 0.000 1.519 547 K HN -0.100 nan 8.250 nan 0.000 0.432 548 V N 1.247 121.094 119.914 -0.111 0.000 2.540 548 V HA 0.231 4.368 4.120 0.029 0.000 0.297 548 V C 1.324 177.405 176.094 -0.022 0.000 1.024 548 V CA 2.044 64.300 62.300 -0.072 0.000 1.105 548 V CB 0.024 31.811 31.823 -0.060 0.000 0.938 548 V HN 1.116 nan 8.190 nan 0.000 0.482 549 G N 4.800 113.594 108.800 -0.011 0.000 2.218 549 G HA2 -0.251 3.726 3.960 0.029 0.000 0.216 549 G HA3 -0.251 3.726 3.960 0.029 0.000 0.216 549 G C 0.116 175.036 174.900 0.034 0.000 0.994 549 G CA -0.020 45.080 45.100 -0.000 0.000 0.637 549 G HN 0.803 nan 8.290 nan 0.000 0.505 550 F N 2.880 122.798 119.950 -0.052 0.000 2.571 550 F HA 0.553 5.097 4.527 0.029 0.000 0.384 550 F C 0.421 176.234 175.800 0.022 0.000 1.058 550 F CA 0.710 58.709 58.000 -0.001 0.000 1.200 550 F CB 0.925 39.936 39.000 0.018 0.000 1.077 550 F HN 0.185 nan 8.300 nan 0.000 0.558 551 S N 6.866 122.203 115.700 -0.606 0.000 2.548 551 S HA 0.689 5.176 4.470 0.029 0.000 0.276 551 S C -1.271 173.041 174.600 -0.480 0.000 1.129 551 S CA -0.863 57.099 58.200 -0.396 0.000 0.931 551 S CB 0.840 63.924 63.200 -0.192 0.000 1.068 551 S HN 0.694 nan 8.310 nan 0.000 0.480 552 R N 2.821 123.173 120.500 -0.247 0.000 2.621 552 R HA 0.316 4.673 4.340 0.029 0.000 0.284 552 R C -0.907 175.384 176.300 -0.015 0.000 0.998 552 R CA -0.734 55.283 56.100 -0.138 0.000 0.895 552 R CB 1.642 31.885 30.300 -0.095 0.000 1.195 552 R HN 0.695 nan 8.270 nan 0.000 0.450 553 K N 3.375 123.764 120.400 -0.018 0.000 2.502 553 K HA 0.256 4.593 4.320 0.029 0.000 0.244 553 K C 0.176 176.786 176.600 0.018 0.000 1.249 553 K CA 0.253 56.545 56.287 0.008 0.000 1.193 553 K CB 0.131 32.629 32.500 -0.003 0.000 1.674 553 K HN 0.499 nan 8.250 nan 0.000 0.302 554 M N 0.950 120.570 119.600 0.033 0.000 2.314 554 M HA 0.108 4.605 4.480 0.029 0.000 0.383 554 M C -0.290 176.023 176.300 0.021 0.000 0.984 554 M CA -0.236 55.078 55.300 0.023 0.000 0.982 554 M CB 0.936 33.549 32.600 0.022 0.000 1.745 554 M HN 0.037 nan 8.290 nan 0.000 0.600 555 K N 3.138 123.563 120.400 0.042 0.000 2.267 555 K HA 0.329 4.666 4.320 0.029 0.000 0.282 555 K C -2.571 174.044 176.600 0.024 0.000 1.078 555 K CA -1.650 54.657 56.287 0.034 0.000 0.903 555 K CB 0.955 33.510 32.500 0.091 0.000 1.111 555 K HN -0.168 nan 8.250 nan 0.000 0.475 556 P HA 0.013 nan 4.420 nan 0.000 0.271 556 P C -1.574 175.734 177.300 0.013 0.000 1.220 556 P CA -0.036 63.064 63.100 -0.001 0.000 0.768 556 P CB 0.516 32.200 31.700 -0.027 0.000 0.848 557 K N 3.740 124.155 120.400 0.025 0.000 2.443 557 K HA 0.606 4.943 4.320 0.029 0.000 0.252 557 K C -2.992 173.633 176.600 0.042 0.000 0.933 557 K CA -2.446 53.860 56.287 0.032 0.000 0.792 557 K CB 1.943 34.465 32.500 0.036 0.000 1.185 557 K HN 0.118 nan 8.250 nan 0.000 0.425 558 P HA 0.077 nan 4.420 nan 0.000 0.281 558 P C -0.679 176.648 177.300 0.045 0.000 1.286 558 P CA -0.449 62.692 63.100 0.068 0.000 0.772 558 P CB 1.103 32.848 31.700 0.075 0.000 0.862 559 V N 4.850 124.787 119.914 0.040 0.000 2.370 559 V HA 0.162 4.299 4.120 0.029 0.000 0.283 559 V C 0.644 176.734 176.094 -0.005 0.000 1.023 559 V CA -0.633 61.680 62.300 0.022 0.000 0.857 559 V CB 1.310 33.147 31.823 0.022 0.000 0.985 559 V HN 0.433 nan 8.190 nan 0.000 0.443 560 Q N 3.971 123.770 119.800 -0.002 0.000 2.281 560 Q HA 0.333 4.691 4.340 0.029 0.000 0.267 560 Q C -0.131 175.836 176.000 -0.056 0.000 1.053 560 Q CA 0.140 55.922 55.803 -0.035 0.000 0.905 560 Q CB 1.469 30.222 28.738 0.024 0.000 1.195 560 Q HN 0.785 nan 8.270 nan 0.000 0.398 561 V N 0.240 120.095 119.914 -0.099 0.000 3.126 561 V HA 0.696 4.833 4.120 0.029 0.000 0.314 561 V C -2.697 173.329 176.094 -0.113 0.000 1.138 561 V CA -3.144 59.108 62.300 -0.081 0.000 1.034 561 V CB 1.788 33.580 31.823 -0.052 0.000 1.075 561 V HN 0.427 nan 8.190 nan 0.000 0.442 562 P HA 0.375 nan 4.420 nan 0.000 0.261 562 P C 0.846 178.094 177.300 -0.086 0.000 1.203 562 P CA 1.781 64.834 63.100 -0.077 0.000 0.767 562 P CB 0.510 32.184 31.700 -0.043 0.000 0.785 563 G N 2.201 110.929 108.800 -0.120 0.000 2.339 563 G HA2 0.030 4.007 3.960 0.029 0.000 0.209 563 G HA3 0.030 4.007 3.960 0.029 0.000 0.209 563 G C 0.362 175.042 174.900 -0.366 0.000 1.015 563 G CA 0.144 45.175 45.100 -0.116 0.000 0.635 563 G HN 0.937 nan 8.290 nan 0.000 0.499 564 G N -1.651 106.790 108.800 -0.599 0.000 2.512 564 G HA2 0.543 4.520 3.960 0.029 0.000 0.181 564 G HA3 0.543 4.520 3.960 0.029 0.000 0.181 564 G C -1.526 172.868 174.900 -0.844 0.000 1.173 564 G CA 0.534 44.869 45.100 -1.275 0.000 0.988 564 G HN 1.249 nan 8.290 nan 0.000 0.485 565 V N 0.373 119.691 119.914 -0.993 0.000 2.555 565 V HA 0.719 4.856 4.120 0.029 0.000 0.302 565 V C -0.238 175.823 176.094 -0.055 0.000 1.038 565 V CA -0.618 61.452 62.300 -0.384 0.000 0.887 565 V CB 1.468 33.086 31.823 -0.341 0.000 0.991 565 V HN 0.649 nan 8.190 nan 0.000 0.434 566 V N 5.453 125.400 119.914 0.055 0.000 2.628 566 V HA 0.494 4.632 4.120 0.029 0.000 0.306 566 V C -0.308 175.876 176.094 0.149 0.000 1.045 566 V CA -0.699 61.696 62.300 0.158 0.000 0.905 566 V CB 2.050 33.933 31.823 0.098 0.000 0.997 566 V HN 0.638 nan 8.190 nan 0.000 0.436 567 L N 4.661 125.981 121.223 0.161 0.000 2.260 567 L HA 0.568 4.925 4.340 0.029 0.000 0.289 567 L C -0.633 176.268 176.870 0.053 0.000 1.057 567 L CA -0.398 54.496 54.840 0.090 0.000 0.811 567 L CB 1.329 43.417 42.059 0.048 0.000 1.184 567 L HN 0.354 nan 8.230 nan 0.000 0.429 568 V N 1.827 121.766 119.914 0.042 0.000 2.555 568 V HA 0.271 4.408 4.120 0.029 0.000 0.302 568 V C -0.324 175.785 176.094 0.024 0.000 1.038 568 V CA -0.939 61.379 62.300 0.031 0.000 0.887 568 V CB 2.173 34.015 31.823 0.031 0.000 0.991 568 V HN 0.554 nan 8.190 nan 0.000 0.434 569 D N 3.121 123.533 120.400 0.019 0.000 2.371 569 D HA 0.255 4.912 4.640 0.029 0.000 0.256 569 D C -0.391 175.924 176.300 0.025 0.000 1.193 569 D CA 0.442 54.454 54.000 0.019 0.000 0.881 569 D CB 1.372 42.181 40.800 0.015 0.000 1.143 569 D HN 0.695 nan 8.370 nan 0.000 0.473 570 D N -0.015 120.406 120.400 0.034 0.000 2.299 570 D HA 0.272 4.929 4.640 0.029 0.000 0.243 570 D C -0.443 175.891 176.300 0.057 0.000 0.982 570 D CA -0.620 53.405 54.000 0.041 0.000 0.924 570 D CB 1.164 41.992 40.800 0.047 0.000 1.238 570 D HN 0.202 nan 8.370 nan 0.000 0.484 571 T N -0.384 114.199 114.554 0.048 0.000 2.913 571 T HA 0.378 4.745 4.350 0.029 0.000 0.297 571 T C -0.276 174.495 174.700 0.119 0.000 1.029 571 T CA -0.553 61.580 62.100 0.055 0.000 1.104 571 T CB 0.308 69.180 68.868 0.005 0.000 0.964 571 T HN 0.298 nan 8.240 nan 0.000 0.532 572 F N 1.929 121.873 119.950 -0.010 0.000 2.507 572 F HA 0.548 5.092 4.527 0.029 0.000 0.328 572 F C -0.743 175.067 175.800 0.017 0.000 1.136 572 F CA -0.413 57.598 58.000 0.019 0.000 0.930 572 F CB 1.795 40.827 39.000 0.052 0.000 1.166 572 F HN 0.765 nan 8.300 nan 0.000 0.436 573 T N 7.187 121.393 114.554 -0.580 0.000 2.848 573 T HA 0.469 4.836 4.350 0.029 0.000 0.285 573 T C -0.168 174.233 174.700 -0.499 0.000 0.995 573 T CA -0.518 61.365 62.100 -0.362 0.000 0.970 573 T CB 1.525 70.267 68.868 -0.210 0.000 0.976 573 T HN 0.442 nan 8.240 nan 0.000 0.441 574 I N 4.045 124.494 120.570 -0.202 0.000 2.483 574 I HA 0.141 4.328 4.170 0.029 0.000 0.291 574 I C 0.879 176.915 176.117 -0.135 0.000 1.112 574 I CA -0.110 61.098 61.300 -0.154 0.000 1.350 574 I CB 0.073 38.032 38.000 -0.069 0.000 1.419 574 I HN 0.260 nan 8.210 nan 0.000 0.523 575 K N 0.000 120.310 120.400 -0.149 0.000 2.780 575 K HA 0.000 4.337 4.320 0.029 0.000 0.191 575 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 575 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543