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 1xhz_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 0.000 177.284 177.300 -0.027 0.000 1.155 5 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 5 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 6 R N 1.593 122.072 120.500 -0.035 0.000 2.490 6 R HA 0.412 4.752 4.340 -0.001 0.000 0.280 6 R C 0.618 176.893 176.300 -0.041 0.000 1.077 6 R CA -0.423 55.652 56.100 -0.040 0.000 1.065 6 R CB 1.583 31.855 30.300 -0.046 0.000 1.003 6 R HN 0.344 nan 8.270 nan 0.000 0.470 7 K N 2.060 122.457 120.400 -0.005 0.000 2.117 7 K HA 0.351 4.671 4.320 -0.001 0.000 0.240 7 K C 0.018 176.629 176.600 0.018 0.000 1.031 7 K CA -0.096 56.187 56.287 -0.007 0.000 0.909 7 K CB 0.723 33.282 32.500 0.099 0.000 1.097 7 K HN 0.369 nan 8.250 nan 0.000 0.492 8 M N 1.119 120.661 119.600 -0.096 0.000 2.433 8 M HA 0.368 4.848 4.480 -0.001 0.000 0.290 8 M C -1.624 174.640 176.300 -0.059 0.000 1.173 8 M CA -0.775 54.548 55.300 0.038 0.000 0.905 8 M CB 1.778 34.298 32.600 -0.133 0.000 1.692 8 M HN 0.404 nan 8.290 nan 0.000 0.462 9 Y N -0.420 120.019 120.300 0.232 0.000 2.524 9 Y HA 0.547 5.096 4.550 -0.001 0.000 0.347 9 Y C -0.118 175.919 175.900 0.228 0.000 1.005 9 Y CA -0.991 57.261 58.100 0.253 0.000 1.025 9 Y CB 2.306 40.981 38.460 0.358 0.000 1.275 9 Y HN 0.632 nan 8.280 nan 0.000 0.460 10 S N 1.810 117.677 115.700 0.280 0.000 2.457 10 S HA 0.734 5.204 4.470 -0.001 0.000 0.289 10 S C -0.959 173.660 174.600 0.032 0.000 1.163 10 S CA -0.242 58.023 58.200 0.107 0.000 1.078 10 S CB -0.320 62.875 63.200 -0.008 0.000 0.987 10 S HN 0.675 nan 8.310 nan 0.000 0.482 11 C N 3.582 122.730 119.300 -0.253 0.000 2.707 11 C HA 1.019 5.478 4.460 -0.001 0.000 0.313 11 C C 0.145 174.673 174.990 -0.769 0.000 1.209 11 C CA -0.657 58.016 59.018 -0.576 0.000 1.635 11 C CB 0.718 27.835 27.740 -1.038 0.000 2.206 11 C HN 1.084 nan 8.230 nan 0.000 0.485 12 A N 1.254 123.794 122.820 -0.465 0.000 2.594 12 A HA 0.886 5.205 4.320 -0.001 0.000 0.295 12 A C -1.454 176.110 177.584 -0.035 0.000 1.071 12 A CA -0.354 51.567 52.037 -0.193 0.000 0.685 12 A CB 0.926 19.866 19.000 -0.100 0.000 1.285 12 A HN 0.765 nan 8.150 nan 0.000 0.405 13 F N 0.828 120.776 119.950 -0.003 0.000 2.532 13 F HA 0.504 5.030 4.527 -0.001 0.000 0.321 13 F C 0.210 175.846 175.800 -0.273 0.000 1.089 13 F CA -0.808 57.069 58.000 -0.205 0.000 0.926 13 F CB 2.123 40.939 39.000 -0.307 0.000 1.168 13 F HN 0.446 nan 8.300 nan 0.000 0.459 14 E N 2.243 122.265 120.200 -0.297 0.000 2.129 14 E HA 0.331 4.680 4.350 -0.001 0.000 0.268 14 E C -0.680 175.579 176.600 -0.567 0.000 0.900 14 E CA -0.229 55.883 56.400 -0.479 0.000 0.755 14 E CB 2.066 31.227 29.700 -0.898 0.000 1.117 14 E HN 0.527 nan 8.360 nan 0.000 0.410 15 T N 1.274 115.781 114.554 -0.079 0.000 2.937 15 T HA 0.433 4.783 4.350 -0.001 0.000 0.283 15 T C 0.174 175.106 174.700 0.386 0.000 1.012 15 T CA -0.680 61.447 62.100 0.046 0.000 0.997 15 T CB 1.123 69.823 68.868 -0.280 0.000 1.136 15 T HN 0.310 nan 8.240 nan 0.000 0.551 16 T N 0.774 115.510 114.554 0.303 0.000 2.868 16 T HA 0.299 4.649 4.350 -0.001 0.000 0.292 16 T C 1.514 176.304 174.700 0.151 0.000 1.028 16 T CA -0.511 61.699 62.100 0.184 0.000 1.059 16 T CB 0.716 69.672 68.868 0.147 0.000 0.991 16 T HN 0.785 nan 8.240 nan 0.000 0.531 17 T N -2.360 112.249 114.554 0.092 0.000 3.015 17 T HA 0.145 4.494 4.350 -0.001 0.000 0.250 17 T C 0.657 175.406 174.700 0.082 0.000 1.057 17 T CA -0.329 61.832 62.100 0.102 0.000 1.066 17 T CB 0.070 68.998 68.868 0.099 0.000 0.959 17 T HN 0.246 nan 8.240 nan 0.000 0.488 18 K N 2.362 122.798 120.400 0.060 0.000 2.472 18 K HA 0.144 4.463 4.320 -0.001 0.000 0.280 18 K C 1.220 177.852 176.600 0.053 0.000 1.028 18 K CA 0.030 56.344 56.287 0.046 0.000 1.045 18 K CB 1.178 33.697 32.500 0.031 0.000 0.902 18 K HN 0.065 nan 8.250 nan 0.000 0.478 19 V N 3.066 123.006 119.914 0.042 0.000 2.759 19 V HA -0.217 3.902 4.120 -0.001 0.000 0.256 19 V C 1.602 177.711 176.094 0.025 0.000 1.080 19 V CA 1.646 63.968 62.300 0.035 0.000 1.101 19 V CB -0.396 31.444 31.823 0.029 0.000 0.698 19 V HN 0.638 nan 8.190 nan 0.000 0.477 20 E N 0.078 120.293 120.200 0.025 0.000 2.057 20 E HA -0.020 4.330 4.350 -0.001 0.000 0.190 20 E C 0.973 177.589 176.600 0.027 0.000 0.969 20 E CA 0.727 57.140 56.400 0.021 0.000 0.812 20 E CB -0.044 29.667 29.700 0.018 0.000 0.777 20 E HN 0.510 nan 8.360 nan 0.000 0.455 21 D N 0.520 120.941 120.400 0.035 0.000 2.499 21 D HA 0.138 4.778 4.640 -0.001 0.000 0.225 21 D C -1.249 175.095 176.300 0.073 0.000 1.124 21 D CA -0.536 53.492 54.000 0.047 0.000 0.938 21 D CB 0.166 40.989 40.800 0.039 0.000 1.014 21 D HN 0.214 nan 8.370 nan 0.000 0.517 22 C N 5.146 124.499 119.300 0.089 0.000 2.322 22 C HA 0.960 5.420 4.460 -0.001 0.000 0.324 22 C C -0.439 174.678 174.990 0.211 0.000 1.284 22 C CA -0.703 58.409 59.018 0.156 0.000 1.606 22 C CB -0.117 27.700 27.740 0.128 0.000 2.251 22 C HN 0.764 nan 8.230 nan 0.000 0.502 23 R N 2.401 123.051 120.500 0.250 0.000 2.741 23 R HA 0.604 4.944 4.340 -0.001 0.000 0.276 23 R C -1.951 174.387 176.300 0.063 0.000 1.028 23 R CA -0.844 55.374 56.100 0.198 0.000 0.865 23 R CB 0.690 31.074 30.300 0.141 0.000 1.268 23 R HN 0.439 nan 8.270 nan 0.000 0.475 24 V N 2.676 122.521 119.914 -0.115 0.000 2.479 24 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 24 V C 0.635 176.698 176.094 -0.052 0.000 1.031 24 V CA 0.033 62.144 62.300 -0.315 0.000 1.038 24 V CB 0.280 31.731 31.823 -0.620 0.000 0.981 24 V HN 0.852 nan 8.190 nan 0.000 0.478 25 W N 3.795 125.053 121.300 -0.070 0.000 3.132 25 W HA 0.771 5.430 4.660 -0.001 0.000 0.364 25 W C -0.147 176.421 176.519 0.080 0.000 1.129 25 W CA 0.090 57.452 57.345 0.029 0.000 1.815 25 W CB 0.191 29.666 29.460 0.025 0.000 1.099 25 W HN 0.646 nan 8.180 nan 0.000 0.605 26 A N 1.559 124.111 122.820 -0.446 0.000 2.580 26 A HA 0.531 4.850 4.320 -0.001 0.000 0.301 26 A C -2.013 175.394 177.584 -0.295 0.000 1.054 26 A CA -0.664 51.113 52.037 -0.434 0.000 0.751 26 A CB 0.211 18.694 19.000 -0.861 0.000 1.275 26 A HN 0.477 nan 8.150 nan 0.000 0.403 27 Y N -0.111 120.065 120.300 -0.206 0.000 2.638 27 Y HA 0.946 5.496 4.550 -0.001 0.000 0.339 27 Y C 0.007 175.862 175.900 -0.075 0.000 1.084 27 Y CA -0.974 57.060 58.100 -0.111 0.000 1.068 27 Y CB 1.265 39.633 38.460 -0.153 0.000 1.294 27 Y HN 1.653 nan 8.280 nan 0.000 0.480 28 G N 0.773 109.679 108.800 0.177 0.000 2.732 28 G HA2 0.520 4.479 3.960 -0.001 0.000 0.296 28 G HA3 0.520 4.479 3.960 -0.001 0.000 0.296 28 G C -2.549 172.472 174.900 0.201 0.000 1.448 28 G CA -0.804 44.310 45.100 0.023 0.000 0.911 28 G HN 1.221 nan 8.290 nan 0.000 0.528 29 Y N -0.858 119.514 120.300 0.119 0.000 2.513 29 Y HA 0.851 5.401 4.550 -0.001 0.000 0.340 29 Y C -0.927 175.089 175.900 0.193 0.000 1.055 29 Y CA -2.127 56.059 58.100 0.144 0.000 1.020 29 Y CB 2.104 40.595 38.460 0.052 0.000 1.301 29 Y HN 0.667 nan 8.280 nan 0.000 0.453 30 M N 4.238 124.138 119.600 0.500 0.000 2.213 30 M HA 0.379 4.858 4.480 -0.001 0.000 0.286 30 M C -1.546 174.977 176.300 0.371 0.000 1.008 30 M CA -0.488 55.041 55.300 0.382 0.000 0.937 30 M CB 1.472 34.119 32.600 0.079 0.000 1.600 30 M HN 0.994 nan 8.290 nan 0.000 0.450 31 N N 4.025 122.901 118.700 0.294 0.000 2.411 31 N HA 0.039 4.778 4.740 -0.001 0.000 0.265 31 N C 0.751 176.255 175.510 -0.011 0.000 1.266 31 N CA 0.016 52.917 53.050 -0.249 0.000 0.889 31 N CB 0.598 38.988 38.487 -0.163 0.000 1.069 31 N HN 0.730 nan 8.380 nan 0.000 0.476 32 I N 2.895 123.420 120.570 -0.075 0.000 2.226 32 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 32 I C 1.332 177.522 176.117 0.122 0.000 1.100 32 I CA 1.327 62.675 61.300 0.081 0.000 1.374 32 I CB -0.147 37.873 38.000 0.032 0.000 1.057 32 I HN 0.683 nan 8.210 nan 0.000 0.413 33 E N -0.061 120.123 120.200 -0.026 0.000 2.437 33 E HA -0.020 4.329 4.350 -0.001 0.000 0.189 33 E C -0.304 176.241 176.600 -0.091 0.000 1.054 33 E CA 0.081 56.445 56.400 -0.060 0.000 0.874 33 E CB 0.235 29.890 29.700 -0.075 0.000 1.011 33 E HN 0.190 nan 8.360 nan 0.000 0.474 34 D N -0.360 120.011 120.400 -0.048 0.000 2.668 34 D HA 0.025 4.665 4.640 -0.001 0.000 0.234 34 D C -0.119 176.247 176.300 0.109 0.000 1.349 34 D CA -0.249 53.730 54.000 -0.035 0.000 0.889 34 D CB -0.358 40.443 40.800 0.000 0.000 1.520 34 D HN 0.178 nan 8.370 nan 0.000 0.521 35 H N 0.024 119.110 119.070 0.026 0.000 2.561 35 H HA -0.052 4.503 4.556 -0.001 0.000 0.278 35 H C 2.009 177.412 175.328 0.125 0.000 1.014 35 H CA 1.025 57.096 56.048 0.037 0.000 1.211 35 H CB 0.558 30.305 29.762 -0.025 0.000 1.365 35 H HN 0.272 nan 8.280 nan 0.000 0.594 36 S N 0.505 116.341 115.700 0.227 0.000 2.414 36 S HA -0.134 4.335 4.470 -0.001 0.000 0.227 36 S C 1.056 175.821 174.600 0.274 0.000 1.022 36 S CA 0.127 58.475 58.200 0.246 0.000 0.958 36 S CB 0.058 63.334 63.200 0.125 0.000 0.797 36 S HN 0.426 nan 8.310 nan 0.000 0.493 37 E N 1.077 121.415 120.200 0.230 0.000 2.003 37 E HA 0.336 4.685 4.350 -0.001 0.000 0.279 37 E C -1.082 175.711 176.600 0.322 0.000 1.132 37 E CA -0.621 55.910 56.400 0.218 0.000 0.888 37 E CB 0.109 29.950 29.700 0.234 0.000 1.056 37 E HN 0.639 nan 8.360 nan 0.000 0.399 38 Y N 1.765 122.082 120.300 0.029 0.000 2.641 38 Y HA 0.597 5.147 4.550 -0.001 0.000 0.333 38 Y C -1.786 173.880 175.900 -0.391 0.000 1.174 38 Y CA -1.421 56.587 58.100 -0.153 0.000 1.057 38 Y CB 1.025 39.422 38.460 -0.105 0.000 1.322 38 Y HN 0.255 nan 8.280 nan 0.000 0.457 39 K N 2.052 122.053 120.400 -0.666 0.000 2.532 39 K HA 0.775 5.094 4.320 -0.001 0.000 0.265 39 K C -2.362 173.951 176.600 -0.479 0.000 0.948 39 K CA -0.578 55.303 56.287 -0.677 0.000 0.842 39 K CB 2.015 33.945 32.500 -0.950 0.000 1.392 39 K HN 0.853 nan 8.250 nan 0.000 0.436 40 I N 3.689 124.052 120.570 -0.345 0.000 2.560 40 I HA 0.355 4.524 4.170 -0.001 0.000 0.278 40 I C 0.155 175.936 176.117 -0.560 0.000 1.089 40 I CA -0.791 60.262 61.300 -0.411 0.000 1.086 40 I CB 1.685 39.664 38.000 -0.035 0.000 1.202 40 I HN 0.834 nan 8.210 nan 0.000 0.471 41 G N 3.427 111.426 108.800 -1.335 0.000 2.695 41 G HA2 0.254 4.213 3.960 -0.001 0.000 0.213 41 G HA3 0.254 4.213 3.960 -0.001 0.000 0.213 41 G C 0.408 175.072 174.900 -0.393 0.000 1.406 41 G CA -0.062 44.572 45.100 -0.776 0.000 1.049 41 G HN 0.647 nan 8.290 nan 0.000 0.573 42 N N -1.889 116.828 118.700 0.029 0.000 2.162 42 N HA 0.059 4.798 4.740 -0.001 0.000 0.232 42 N C -0.699 174.941 175.510 0.216 0.000 1.361 42 N CA 0.008 53.136 53.050 0.129 0.000 0.786 42 N CB 0.770 39.337 38.487 0.133 0.000 1.290 42 N HN 0.345 nan 8.380 nan 0.000 0.505 43 S N 1.043 116.945 115.700 0.336 0.000 2.707 43 S HA 0.368 4.838 4.470 -0.001 0.000 0.303 43 S C 0.586 175.246 174.600 0.100 0.000 1.132 43 S CA -0.680 57.645 58.200 0.209 0.000 1.046 43 S CB 0.921 64.236 63.200 0.192 0.000 1.004 43 S HN 0.187 nan 8.310 nan 0.000 0.483 44 L N 5.100 126.307 121.223 -0.025 0.000 2.131 44 L HA 0.101 4.440 4.340 -0.001 0.000 0.210 44 L C 1.321 178.072 176.870 -0.198 0.000 1.092 44 L CA 2.195 56.922 54.840 -0.188 0.000 0.759 44 L CB -0.695 41.235 42.059 -0.214 0.000 0.903 44 L HN 0.706 nan 8.230 nan 0.000 0.435 45 D N -0.658 119.734 120.400 -0.013 0.000 2.144 45 D HA -0.198 4.442 4.640 -0.001 0.000 0.200 45 D C 2.047 178.344 176.300 -0.005 0.000 0.978 45 D CA 1.308 55.355 54.000 0.078 0.000 0.833 45 D CB 0.039 41.001 40.800 0.271 0.000 0.961 45 D HN 0.567 nan 8.370 nan 0.000 0.470 46 E N -0.499 119.720 120.200 0.031 0.000 2.051 46 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 46 E C 1.782 178.345 176.600 -0.062 0.000 0.991 46 E CA 0.677 57.113 56.400 0.060 0.000 0.799 46 E CB -0.140 29.677 29.700 0.195 0.000 0.748 46 E HN 0.259 nan 8.360 nan 0.000 0.449 47 F N 0.821 120.480 119.950 -0.485 0.000 2.051 47 F HA -0.217 4.310 4.527 -0.001 0.000 0.296 47 F C 2.226 177.866 175.800 -0.266 0.000 1.122 47 F CA 1.485 59.114 58.000 -0.618 0.000 1.201 47 F CB -0.218 38.232 39.000 -0.917 0.000 0.978 47 F HN 0.072 nan 8.300 nan 0.000 0.472 48 M N 0.468 119.809 119.600 -0.433 0.000 2.195 48 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 48 M C 2.431 178.391 176.300 -0.567 0.000 1.066 48 M CA 1.608 56.434 55.300 -0.789 0.000 1.089 48 M CB -1.937 29.561 32.600 -1.836 0.000 1.377 48 M HN 0.375 nan 8.290 nan 0.000 0.411 49 A N -1.270 121.379 122.820 -0.286 0.000 1.898 49 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 49 A C 2.014 179.530 177.584 -0.113 0.000 1.181 49 A CA 1.470 53.459 52.037 -0.081 0.000 0.620 49 A CB -1.174 17.848 19.000 0.036 0.000 0.819 49 A HN 0.681 nan 8.150 nan 0.000 0.442 50 W N 0.711 121.801 121.300 -0.351 0.000 2.379 50 W HA -0.146 4.513 4.660 -0.001 0.000 0.307 50 W C 1.859 178.066 176.519 -0.521 0.000 1.200 50 W CA 1.976 59.077 57.345 -0.407 0.000 1.297 50 W CB -0.541 28.636 29.460 -0.473 0.000 1.140 50 W HN 0.076 nan 8.180 nan 0.000 0.507 51 V N 1.554 121.002 119.914 -0.776 0.000 2.453 51 V HA -0.330 3.790 4.120 -0.001 0.000 0.252 51 V C 2.269 177.979 176.094 -0.640 0.000 1.068 51 V CA 2.022 63.772 62.300 -0.917 0.000 1.070 51 V CB -0.880 30.522 31.823 -0.702 0.000 0.664 51 V HN 0.280 nan 8.190 nan 0.000 0.461 52 L N -1.167 119.797 121.223 -0.431 0.000 2.270 52 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 52 L C 2.465 179.196 176.870 -0.232 0.000 1.104 52 L CA 0.980 55.678 54.840 -0.238 0.000 0.804 52 L CB -0.329 41.706 42.059 -0.040 0.000 0.937 52 L HN 0.212 nan 8.230 nan 0.000 0.450 53 K N -0.199 120.020 120.400 -0.303 0.000 2.284 53 K HA 0.006 4.325 4.320 -0.001 0.000 0.198 53 K C 2.037 178.439 176.600 -0.329 0.000 1.048 53 K CA 1.089 57.232 56.287 -0.240 0.000 0.987 53 K CB 0.120 32.532 32.500 -0.146 0.000 0.800 53 K HN 0.244 nan 8.250 nan 0.000 0.486 54 V N -0.289 119.266 119.914 -0.598 0.000 2.392 54 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 54 V C 0.690 176.562 176.094 -0.369 0.000 1.059 54 V CA 1.165 63.106 62.300 -0.598 0.000 1.051 54 V CB -1.084 30.072 31.823 -1.112 0.000 0.658 54 V HN 0.411 nan 8.190 nan 0.000 0.455 55 Q N -0.256 119.326 119.800 -0.363 0.000 2.451 55 Q HA -0.193 4.146 4.340 -0.001 0.000 0.305 55 Q C 0.183 176.023 176.000 -0.268 0.000 1.345 55 Q CA 0.378 56.008 55.803 -0.288 0.000 0.854 55 Q CB -1.734 26.884 28.738 -0.201 0.000 1.162 55 Q HN 1.084 nan 8.270 nan 0.000 0.440 56 A N -0.153 122.499 122.820 -0.280 0.000 2.686 56 A HA 0.752 5.071 4.320 -0.001 0.000 0.263 56 A C -1.153 176.378 177.584 -0.088 0.000 1.264 56 A CA -0.676 51.279 52.037 -0.137 0.000 0.799 56 A CB 1.182 20.190 19.000 0.014 0.000 1.363 56 A HN 0.152 nan 8.150 nan 0.000 0.507 57 D N 0.937 121.382 120.400 0.076 0.000 2.391 57 D HA 0.582 5.221 4.640 -0.001 0.000 0.245 57 D C -0.861 175.606 176.300 0.279 0.000 1.069 57 D CA 0.139 54.245 54.000 0.177 0.000 0.831 57 D CB 1.440 42.393 40.800 0.256 0.000 1.204 57 D HN 0.413 nan 8.370 nan 0.000 0.503 58 L N 1.407 122.744 121.223 0.190 0.000 2.322 58 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 58 L C -1.008 176.001 176.870 0.232 0.000 1.012 58 L CA -1.029 53.977 54.840 0.277 0.000 0.815 58 L CB 1.217 43.404 42.059 0.212 0.000 1.295 58 L HN 0.280 nan 8.230 nan 0.000 0.438 59 Y N 0.646 121.054 120.300 0.181 0.000 2.317 59 Y HA 0.433 4.983 4.550 -0.001 0.000 0.325 59 Y C -0.771 175.149 175.900 0.034 0.000 1.066 59 Y CA -0.475 57.749 58.100 0.207 0.000 1.203 59 Y CB 1.448 40.032 38.460 0.206 0.000 1.127 59 Y HN 0.232 nan 8.280 nan 0.000 0.451 60 F N 1.672 121.728 119.950 0.176 0.000 2.420 60 F HA 0.287 4.813 4.527 -0.001 0.000 0.342 60 F C 0.497 176.356 175.800 0.098 0.000 1.113 60 F CA -0.976 57.057 58.000 0.055 0.000 1.059 60 F CB 0.794 39.730 39.000 -0.106 0.000 1.128 60 F HN 0.465 nan 8.300 nan 0.000 0.475 61 H N 4.607 123.757 119.070 0.132 0.000 3.015 61 H HA 0.160 4.715 4.556 -0.001 0.000 0.268 61 H C 0.271 175.634 175.328 0.057 0.000 1.113 61 H CA 0.324 56.416 56.048 0.075 0.000 1.479 61 H CB -0.070 29.697 29.762 0.009 0.000 1.493 61 H HN 0.560 nan 8.280 nan 0.000 0.486 62 N N 4.099 122.654 118.700 -0.241 0.000 3.148 62 N HA -0.193 4.546 4.740 -0.001 0.000 0.247 62 N C 0.785 176.233 175.510 -0.104 0.000 1.124 62 N CA 0.580 53.511 53.050 -0.199 0.000 0.685 62 N CB -1.456 36.923 38.487 -0.180 0.000 1.075 62 N HN 0.568 nan 8.380 nan 0.000 0.565 63 L N 1.552 122.735 121.223 -0.066 0.000 2.082 63 L HA -0.250 4.089 4.340 -0.001 0.000 0.223 63 L C 2.380 178.973 176.870 -0.461 0.000 1.086 63 L CA 3.134 57.896 54.840 -0.131 0.000 0.793 63 L CB -0.615 41.450 42.059 0.009 0.000 0.896 63 L HN 0.529 nan 8.230 nan 0.000 0.441 64 K N -1.902 118.139 120.400 -0.598 0.000 2.117 64 K HA -0.318 4.001 4.320 -0.001 0.000 0.215 64 K C 2.021 178.143 176.600 -0.797 0.000 1.053 64 K CA 2.480 58.061 56.287 -1.178 0.000 0.935 64 K CB -0.483 31.800 32.500 -0.363 0.000 0.719 64 K HN 0.379 nan 8.250 nan 0.000 0.460 65 F N 0.287 119.970 119.950 -0.446 0.000 2.016 65 F HA -0.038 4.489 4.527 -0.001 0.000 0.290 65 F C 2.266 177.987 175.800 -0.131 0.000 1.166 65 F CA 1.621 59.507 58.000 -0.191 0.000 1.156 65 F CB -0.989 37.962 39.000 -0.082 0.000 0.995 65 F HN 0.106 nan 8.300 nan 0.000 0.477 66 A N 0.294 123.102 122.820 -0.020 0.000 1.997 66 A HA -0.171 4.148 4.320 -0.001 0.000 0.221 66 A C 2.384 179.768 177.584 -0.333 0.000 1.172 66 A CA 1.861 53.764 52.037 -0.223 0.000 0.645 66 A CB -1.935 16.679 19.000 -0.643 0.000 0.813 66 A HN 0.615 nan 8.150 nan 0.000 0.454 67 G N -0.771 107.731 108.800 -0.497 0.000 2.432 67 G HA2 0.012 3.972 3.960 -0.001 0.000 0.219 67 G HA3 0.012 3.972 3.960 -0.001 0.000 0.219 67 G C 1.656 176.394 174.900 -0.270 0.000 1.135 67 G CA 1.425 46.256 45.100 -0.448 0.000 0.767 67 G HN 0.802 nan 8.290 nan 0.000 0.550 68 A N 1.049 123.642 122.820 -0.377 0.000 1.828 68 A HA 0.096 4.415 4.320 -0.001 0.000 0.215 68 A C 2.079 179.578 177.584 -0.143 0.000 1.203 68 A CA 1.538 53.459 52.037 -0.193 0.000 0.614 68 A CB -0.786 17.990 19.000 -0.374 0.000 0.844 68 A HN 0.280 nan 8.150 nan 0.000 0.445 69 F N 0.279 120.132 119.950 -0.163 0.000 2.236 69 F HA -0.180 4.346 4.527 -0.001 0.000 0.302 69 F C 2.071 177.861 175.800 -0.017 0.000 1.073 69 F CA 1.168 59.108 58.000 -0.100 0.000 1.336 69 F CB -0.548 38.360 39.000 -0.154 0.000 1.040 69 F HN 0.152 nan 8.300 nan 0.000 0.507 70 I N -0.607 120.059 120.570 0.160 0.000 2.286 70 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 70 I C 2.310 178.459 176.117 0.055 0.000 1.104 70 I CA 0.692 62.052 61.300 0.099 0.000 1.397 70 I CB -0.335 37.654 38.000 -0.019 0.000 1.072 70 I HN 0.039 nan 8.210 nan 0.000 0.417 71 I N 0.858 121.445 120.570 0.028 0.000 2.142 71 I HA -0.300 3.870 4.170 -0.001 0.000 0.240 71 I C 2.278 178.420 176.117 0.041 0.000 1.078 71 I CA 1.546 62.842 61.300 -0.007 0.000 1.343 71 I CB -1.674 36.398 38.000 0.121 0.000 1.046 71 I HN 0.355 nan 8.210 nan 0.000 0.405 72 N N -0.070 118.652 118.700 0.038 0.000 2.069 72 N HA -0.282 4.458 4.740 -0.001 0.000 0.196 72 N C 1.814 177.389 175.510 0.109 0.000 1.024 72 N CA 2.136 55.207 53.050 0.035 0.000 0.869 72 N CB -0.385 38.092 38.487 -0.018 0.000 1.035 72 N HN 0.490 nan 8.380 nan 0.000 0.434 73 W N 1.921 123.212 121.300 -0.014 0.000 2.378 73 W HA 0.012 4.672 4.660 -0.001 0.000 0.313 73 W C 2.303 178.843 176.519 0.035 0.000 1.197 73 W CA 0.793 58.145 57.345 0.013 0.000 1.304 73 W CB -0.621 28.845 29.460 0.010 0.000 1.148 73 W HN -0.039 nan 8.180 nan 0.000 0.494 74 L N 0.587 121.974 121.223 0.272 0.000 2.051 74 L HA -0.302 4.038 4.340 -0.001 0.000 0.214 74 L C 2.550 179.534 176.870 0.190 0.000 1.076 74 L CA 1.655 56.581 54.840 0.143 0.000 0.758 74 L CB -0.904 41.015 42.059 -0.235 0.000 0.890 74 L HN 0.012 nan 8.230 nan 0.000 0.433 75 E N 0.278 120.569 120.200 0.151 0.000 2.150 75 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 75 E C 1.503 178.124 176.600 0.036 0.000 0.985 75 E CA 0.994 57.490 56.400 0.161 0.000 0.814 75 E CB -0.035 29.753 29.700 0.145 0.000 0.752 75 E HN 0.521 nan 8.360 nan 0.000 0.466 76 R N 0.890 121.348 120.500 -0.070 0.000 2.893 76 R HA 0.221 4.560 4.340 -0.001 0.000 0.317 76 R C 0.310 176.426 176.300 -0.306 0.000 1.239 76 R CA -0.032 55.980 56.100 -0.148 0.000 1.128 76 R CB 0.216 30.434 30.300 -0.137 0.000 1.377 76 R HN -0.052 nan 8.270 nan 0.000 0.583 77 N N -0.007 118.520 118.700 -0.289 0.000 2.498 77 N HA 0.046 4.785 4.740 -0.001 0.000 0.272 77 N C 0.034 175.415 175.510 -0.215 0.000 1.534 77 N CA 0.462 53.268 53.050 -0.406 0.000 0.873 77 N CB 1.769 39.590 38.487 -1.110 0.000 1.415 77 N HN 0.425 nan 8.380 nan 0.000 0.496 78 G N 0.642 109.336 108.800 -0.176 0.000 2.136 78 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.242 78 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.242 78 G C -0.318 174.328 174.900 -0.423 0.000 0.989 78 G CA 0.025 44.955 45.100 -0.284 0.000 0.682 78 G HN 0.296 nan 8.290 nan 0.000 0.522 79 F N 0.469 120.434 119.950 0.025 0.000 2.520 79 F HA 0.684 5.211 4.527 -0.001 0.000 0.322 79 F C 0.398 176.338 175.800 0.233 0.000 1.103 79 F CA -0.642 57.449 58.000 0.151 0.000 0.926 79 F CB 2.188 41.313 39.000 0.210 0.000 1.154 79 F HN 0.224 nan 8.300 nan 0.000 0.453 80 K N 1.216 121.863 120.400 0.411 0.000 2.502 80 K HA 0.337 4.656 4.320 -0.001 0.000 0.257 80 K C -1.621 174.937 176.600 -0.070 0.000 0.938 80 K CA -0.984 55.446 56.287 0.238 0.000 0.819 80 K CB 1.786 34.364 32.500 0.129 0.000 1.333 80 K HN 0.645 nan 8.250 nan 0.000 0.434 81 W N 2.525 123.502 121.300 -0.539 0.000 2.257 81 W HA 0.152 4.812 4.660 -0.001 0.000 0.337 81 W C -0.292 176.033 176.519 -0.323 0.000 1.321 81 W CA 1.310 58.176 57.345 -0.798 0.000 1.267 81 W CB 0.770 29.897 29.460 -0.556 0.000 1.187 81 W HN 0.634 nan 8.180 nan 0.000 0.565 82 S N 4.569 119.569 115.700 -1.168 0.000 2.546 82 S HA 0.569 5.038 4.470 -0.001 0.000 0.272 82 S C 0.538 174.271 174.600 -1.445 0.000 1.140 82 S CA -0.218 57.448 58.200 -0.889 0.000 0.920 82 S CB 1.259 64.221 63.200 -0.398 0.000 1.083 82 S HN 1.011 nan 8.310 nan 0.000 0.476 83 A N 3.168 125.436 122.820 -0.921 0.000 1.852 83 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 83 A C 0.419 177.790 177.584 -0.355 0.000 1.215 83 A CA 1.777 53.523 52.037 -0.484 0.000 0.641 83 A CB -0.544 18.441 19.000 -0.024 0.000 0.838 83 A HN 0.862 nan 8.150 nan 0.000 0.450 84 D N -0.624 119.637 120.400 -0.232 0.000 2.438 84 D HA 0.431 5.070 4.640 -0.001 0.000 0.257 84 D C 0.166 176.402 176.300 -0.107 0.000 1.148 84 D CA 0.555 54.468 54.000 -0.144 0.000 0.902 84 D CB 0.369 41.123 40.800 -0.075 0.000 1.062 84 D HN 0.637 nan 8.370 nan 0.000 0.518 85 G N 2.313 111.048 108.800 -0.109 0.000 2.732 85 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.344 85 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.344 85 G C -0.278 174.664 174.900 0.070 0.000 0.089 85 G CA 0.287 45.384 45.100 -0.005 0.000 1.231 85 G HN 0.492 nan 8.290 nan 0.000 0.565 86 L N 4.767 126.027 121.223 0.061 0.000 2.434 86 L HA 0.416 4.755 4.340 -0.001 0.000 0.260 86 L C -2.298 174.638 176.870 0.110 0.000 0.983 86 L CA -2.432 52.445 54.840 0.062 0.000 0.820 86 L CB 2.858 44.905 42.059 -0.020 0.000 1.361 86 L HN 0.224 nan 8.230 nan 0.000 0.410 87 P HA -0.004 nan 4.420 nan 0.000 0.263 87 P C -0.380 176.946 177.300 0.042 0.000 1.175 87 P CA 0.539 63.698 63.100 0.099 0.000 0.761 87 P CB 0.195 31.932 31.700 0.062 0.000 0.794 88 N N -0.858 117.878 118.700 0.059 0.000 2.708 88 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 88 N C -0.478 175.101 175.510 0.116 0.000 1.097 88 N CA 1.418 54.370 53.050 -0.163 0.000 0.710 88 N CB -1.511 36.693 38.487 -0.472 0.000 1.032 88 N HN 0.353 nan 8.380 nan 0.000 0.551 89 T N -0.016 114.708 114.554 0.284 0.000 2.932 89 T HA 0.636 4.985 4.350 -0.001 0.000 0.289 89 T C -0.947 173.924 174.700 0.286 0.000 1.039 89 T CA -0.503 61.716 62.100 0.198 0.000 1.024 89 T CB 1.296 70.174 68.868 0.016 0.000 1.090 89 T HN 0.235 nan 8.240 nan 0.000 0.496 90 Y N 1.333 121.631 120.300 -0.002 0.000 2.330 90 Y HA 0.711 5.261 4.550 -0.001 0.000 0.324 90 Y C -1.011 174.701 175.900 -0.313 0.000 1.093 90 Y CA -1.372 56.680 58.100 -0.080 0.000 1.103 90 Y CB 0.636 39.096 38.460 0.001 0.000 1.183 90 Y HN 0.489 nan 8.280 nan 0.000 0.433 91 N N 2.329 120.906 118.700 -0.205 0.000 2.489 91 N HA 0.759 5.499 4.740 -0.001 0.000 0.284 91 N C -0.864 174.705 175.510 0.100 0.000 1.158 91 N CA 0.319 53.150 53.050 -0.365 0.000 0.965 91 N CB 1.853 40.161 38.487 -0.298 0.000 1.195 91 N HN 0.995 nan 8.380 nan 0.000 0.506 92 T N -1.102 113.634 114.554 0.303 0.000 2.843 92 T HA 0.568 4.918 4.350 -0.001 0.000 0.302 92 T C -0.786 174.060 174.700 0.244 0.000 1.232 92 T CA -0.776 61.515 62.100 0.319 0.000 1.009 92 T CB 0.412 69.531 68.868 0.418 0.000 1.254 92 T HN 0.327 nan 8.240 nan 0.000 0.504 93 I N 2.196 122.863 120.570 0.161 0.000 2.495 93 I HA 0.433 4.603 4.170 -0.001 0.000 0.277 93 I C -0.893 175.274 176.117 0.084 0.000 1.045 93 I CA -0.687 60.674 61.300 0.101 0.000 1.135 93 I CB 0.905 38.961 38.000 0.094 0.000 1.241 93 I HN 0.529 nan 8.210 nan 0.000 0.469 94 I N 4.701 125.249 120.570 -0.036 0.000 2.436 94 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 94 I C 0.616 176.648 176.117 -0.140 0.000 1.010 94 I CA -0.535 60.674 61.300 -0.151 0.000 1.098 94 I CB 2.193 39.912 38.000 -0.469 0.000 1.266 94 I HN 0.510 nan 8.210 nan 0.000 0.434 95 S N 5.689 121.345 115.700 -0.072 0.000 2.593 95 S HA 0.163 4.632 4.470 -0.001 0.000 0.269 95 S C 1.128 175.660 174.600 -0.114 0.000 1.334 95 S CA -0.405 57.738 58.200 -0.095 0.000 1.015 95 S CB 1.122 64.311 63.200 -0.019 0.000 0.912 95 S HN 0.798 nan 8.310 nan 0.000 0.541 96 R N 0.615 121.056 120.500 -0.098 0.000 2.355 96 R HA -0.022 4.318 4.340 -0.001 0.000 0.219 96 R C 0.774 177.024 176.300 -0.085 0.000 1.107 96 R CA 1.074 57.118 56.100 -0.093 0.000 1.021 96 R CB -0.253 30.007 30.300 -0.067 0.000 0.852 96 R HN 0.691 nan 8.270 nan 0.000 0.475 97 M N -1.089 118.473 119.600 -0.063 0.000 2.356 97 M HA 0.212 4.691 4.480 -0.001 0.000 0.262 97 M C 0.806 177.076 176.300 -0.050 0.000 1.097 97 M CA 0.614 55.891 55.300 -0.039 0.000 0.991 97 M CB 1.069 33.672 32.600 0.005 0.000 1.450 97 M HN 0.330 nan 8.290 nan 0.000 0.495 98 G N 1.712 110.440 108.800 -0.121 0.000 2.132 98 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.228 98 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.228 98 G C -0.141 174.783 174.900 0.040 0.000 1.000 98 G CA -0.229 44.783 45.100 -0.148 0.000 0.693 98 G HN 0.503 nan 8.290 nan 0.000 0.515 99 Q N -0.515 119.336 119.800 0.085 0.000 2.340 99 Q HA 0.469 4.809 4.340 -0.001 0.000 0.259 99 Q C -0.410 175.773 176.000 0.304 0.000 0.964 99 Q CA -0.826 55.124 55.803 0.245 0.000 0.900 99 Q CB 0.900 29.804 28.738 0.277 0.000 1.228 99 Q HN 0.376 nan 8.270 nan 0.000 0.449 100 W N 2.084 123.403 121.300 0.032 0.000 2.272 100 W HA 0.169 4.828 4.660 -0.001 0.000 0.318 100 W C 0.124 176.640 176.519 -0.005 0.000 1.255 100 W CA -0.160 57.238 57.345 0.088 0.000 1.200 100 W CB 0.140 29.625 29.460 0.043 0.000 1.170 100 W HN 0.695 nan 8.180 nan 0.000 0.549 101 Y N 0.928 121.361 120.300 0.222 0.000 2.425 101 Y HA 0.363 4.912 4.550 -0.001 0.000 0.261 101 Y C 0.443 176.426 175.900 0.138 0.000 1.084 101 Y CA -0.532 57.675 58.100 0.179 0.000 1.248 101 Y CB 0.490 39.026 38.460 0.127 0.000 1.270 101 Y HN 0.317 nan 8.280 nan 0.000 0.524 102 M N 0.315 120.052 119.600 0.229 0.000 2.439 102 M HA 0.310 4.789 4.480 -0.001 0.000 0.281 102 M C -2.670 173.658 176.300 0.046 0.000 1.011 102 M CA -0.096 55.202 55.300 -0.004 0.000 0.869 102 M CB 0.949 33.489 32.600 -0.100 0.000 1.922 102 M HN -0.011 nan 8.290 nan 0.000 0.530 103 I N 3.930 124.486 120.570 -0.023 0.000 2.420 103 I HA 0.289 4.459 4.170 -0.001 0.000 0.282 103 I C -0.932 175.166 176.117 -0.030 0.000 1.019 103 I CA -0.433 60.903 61.300 0.060 0.000 1.130 103 I CB 1.511 39.554 38.000 0.073 0.000 1.262 103 I HN 0.536 nan 8.210 nan 0.000 0.454 104 D N 8.533 128.942 120.400 0.016 0.000 2.485 104 D HA 0.309 4.948 4.640 -0.001 0.000 0.221 104 D C -0.140 176.184 176.300 0.041 0.000 1.112 104 D CA -0.316 53.686 54.000 0.003 0.000 0.911 104 D CB 0.610 41.406 40.800 -0.008 0.000 1.019 104 D HN 0.331 nan 8.370 nan 0.000 0.516 105 I N 3.470 124.041 120.570 0.000 0.000 2.363 105 I HA 0.072 4.241 4.170 -0.001 0.000 0.292 105 I C 0.767 176.921 176.117 0.061 0.000 1.075 105 I CA -0.482 60.807 61.300 -0.019 0.000 1.333 105 I CB 0.683 38.560 38.000 -0.205 0.000 1.415 105 I HN 0.279 nan 8.210 nan 0.000 0.502 106 C N 7.151 126.530 119.300 0.133 0.000 2.405 106 C HA 0.457 4.917 4.460 -0.001 0.000 0.365 106 C C 1.306 176.433 174.990 0.228 0.000 1.233 106 C CA -0.352 58.746 59.018 0.134 0.000 2.230 106 C CB 0.558 28.355 27.740 0.095 0.000 2.443 106 C HN 0.879 nan 8.230 nan 0.000 0.556 107 L N 3.411 124.727 121.223 0.155 0.000 2.766 107 L HA 0.432 4.771 4.340 -0.001 0.000 0.241 107 L C 1.159 178.105 176.870 0.126 0.000 1.080 107 L CA 0.748 55.691 54.840 0.173 0.000 0.909 107 L CB 0.101 42.235 42.059 0.126 0.000 1.277 107 L HN 0.955 nan 8.230 nan 0.000 0.510 108 G N -1.314 107.556 108.800 0.116 0.000 2.344 108 G HA2 0.218 4.178 3.960 -0.001 0.000 0.282 108 G HA3 0.218 4.178 3.960 -0.001 0.000 0.282 108 G C -2.276 172.749 174.900 0.207 0.000 1.281 108 G CA -0.555 44.672 45.100 0.212 0.000 0.877 108 G HN -0.237 nan 8.290 nan 0.000 0.494 109 Y N 0.062 120.371 120.300 0.015 0.000 2.492 109 Y HA 0.640 5.189 4.550 -0.001 0.000 0.346 109 Y C 0.134 176.041 175.900 0.012 0.000 0.997 109 Y CA -1.013 57.095 58.100 0.013 0.000 1.025 109 Y CB 2.593 41.053 38.460 -0.000 0.000 1.263 109 Y HN 0.316 nan 8.280 nan 0.000 0.454 110 K N 2.081 122.559 120.400 0.130 0.000 2.459 110 K HA 0.450 4.770 4.320 -0.001 0.000 0.218 110 K C 0.585 177.235 176.600 0.084 0.000 1.067 110 K CA 0.314 56.651 56.287 0.083 0.000 1.045 110 K CB 0.749 33.274 32.500 0.041 0.000 1.623 110 K HN 1.013 nan 8.250 nan 0.000 0.509 111 G N 1.867 110.724 108.800 0.095 0.000 2.579 111 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.222 111 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.222 111 G C 0.881 175.837 174.900 0.094 0.000 1.201 111 G CA 0.645 45.789 45.100 0.073 0.000 0.710 111 G HN 0.504 nan 8.290 nan 0.000 0.516 112 K N -0.808 119.673 120.400 0.134 0.000 3.179 112 K HA 0.078 4.397 4.320 -0.001 0.000 0.217 112 K C 0.861 177.586 176.600 0.209 0.000 2.086 112 K CA 0.071 56.460 56.287 0.170 0.000 1.488 112 K CB 0.461 33.018 32.500 0.094 0.000 2.388 112 K HN 0.513 nan 8.250 nan 0.000 0.586 113 R N 3.898 124.451 120.500 0.087 0.000 2.486 113 R HA 0.016 4.355 4.340 -0.001 0.000 0.303 113 R C -0.357 175.850 176.300 -0.155 0.000 0.958 113 R CA 0.287 56.390 56.100 0.004 0.000 1.077 113 R CB 0.103 30.409 30.300 0.011 0.000 0.921 113 R HN -0.028 nan 8.270 nan 0.000 0.406 114 K N 4.986 125.172 120.400 -0.357 0.000 2.412 114 K HA 0.042 4.362 4.320 -0.001 0.000 0.284 114 K C -0.314 176.140 176.600 -0.245 0.000 1.046 114 K CA -0.480 55.309 56.287 -0.830 0.000 0.999 114 K CB 0.544 32.535 32.500 -0.849 0.000 0.941 114 K HN 0.558 nan 8.250 nan 0.000 0.474 115 I N 7.800 128.213 120.570 -0.261 0.000 2.294 115 I HA 0.101 4.270 4.170 -0.001 0.000 0.295 115 I C 0.309 176.451 176.117 0.042 0.000 1.098 115 I CA -0.056 61.217 61.300 -0.046 0.000 1.277 115 I CB -0.602 37.370 38.000 -0.047 0.000 1.434 115 I HN 0.753 nan 8.210 nan 0.000 0.498 116 H N 3.184 122.162 119.070 -0.153 0.000 2.943 116 H HA 0.611 5.166 4.556 -0.001 0.000 0.323 116 H C -1.232 174.018 175.328 -0.131 0.000 1.296 116 H CA -1.093 54.880 56.048 -0.126 0.000 1.155 116 H CB 1.827 31.515 29.762 -0.124 0.000 1.882 116 H HN 0.194 nan 8.280 nan 0.000 0.553 117 T N 1.709 116.158 114.554 -0.175 0.000 3.078 117 T HA 0.305 4.654 4.350 -0.001 0.000 0.328 117 T C -0.628 173.974 174.700 -0.164 0.000 0.987 117 T CA -0.525 61.417 62.100 -0.263 0.000 1.049 117 T CB 0.581 69.268 68.868 -0.301 0.000 1.011 117 T HN 0.459 nan 8.240 nan 0.000 0.463 118 V N 5.110 124.942 119.914 -0.138 0.000 2.583 118 V HA 0.464 4.584 4.120 -0.001 0.000 0.287 118 V C 0.290 176.257 176.094 -0.212 0.000 1.051 118 V CA -0.601 61.599 62.300 -0.167 0.000 1.010 118 V CB 0.957 32.664 31.823 -0.194 0.000 0.988 118 V HN 0.738 nan 8.190 nan 0.000 0.478 119 I N 5.019 125.437 120.570 -0.252 0.000 2.354 119 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 119 I C -0.702 175.260 176.117 -0.257 0.000 0.989 119 I CA -0.380 60.853 61.300 -0.111 0.000 1.188 119 I CB 1.139 39.154 38.000 0.025 0.000 1.342 119 I HN 0.523 nan 8.210 nan 0.000 0.457 120 Y N 2.927 123.127 120.300 -0.166 0.000 2.654 120 Y HA 0.400 4.950 4.550 -0.001 0.000 0.327 120 Y C -0.064 175.833 175.900 -0.006 0.000 1.122 120 Y CA -0.735 57.253 58.100 -0.186 0.000 1.227 120 Y CB 1.048 39.160 38.460 -0.581 0.000 1.370 120 Y HN 0.400 nan 8.280 nan 0.000 0.528 121 D N -0.674 119.889 120.400 0.270 0.000 2.381 121 D HA 0.198 4.838 4.640 -0.001 0.000 0.235 121 D C 0.469 176.942 176.300 0.288 0.000 1.068 121 D CA -0.280 53.850 54.000 0.217 0.000 0.832 121 D CB 1.459 42.303 40.800 0.073 0.000 1.101 121 D HN 0.508 nan 8.370 nan 0.000 0.515 122 S N 3.370 119.281 115.700 0.352 0.000 2.402 122 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 122 S C 1.899 176.640 174.600 0.234 0.000 1.021 122 S CA 0.212 58.631 58.200 0.364 0.000 0.974 122 S CB -0.238 63.208 63.200 0.409 0.000 0.800 122 S HN 0.475 nan 8.310 nan 0.000 0.484 123 L N 1.732 122.968 121.223 0.021 0.000 2.127 123 L HA 0.020 4.359 4.340 -0.001 0.000 0.211 123 L C 2.103 178.955 176.870 -0.030 0.000 1.089 123 L CA 1.630 56.399 54.840 -0.118 0.000 0.757 123 L CB -0.595 41.244 42.059 -0.367 0.000 0.899 123 L HN 0.126 nan 8.230 nan 0.000 0.434 124 K N -0.359 120.025 120.400 -0.026 0.000 2.442 124 K HA -0.103 4.216 4.320 -0.001 0.000 0.198 124 K C 1.738 178.360 176.600 0.037 0.000 1.042 124 K CA 0.918 57.183 56.287 -0.038 0.000 0.958 124 K CB 0.003 32.457 32.500 -0.077 0.000 0.766 124 K HN 0.468 nan 8.250 nan 0.000 0.474 125 K N -0.426 120.019 120.400 0.075 0.000 2.387 125 K HA 0.229 4.548 4.320 -0.001 0.000 0.197 125 K C 0.524 177.182 176.600 0.097 0.000 1.127 125 K CA 0.135 56.458 56.287 0.061 0.000 0.950 125 K CB 0.757 33.268 32.500 0.019 0.000 1.017 125 K HN -0.066 nan 8.250 nan 0.000 0.519 126 L N 3.387 124.703 121.223 0.156 0.000 2.637 126 L HA 0.256 4.596 4.340 -0.001 0.000 0.241 126 L C -2.326 174.764 176.870 0.367 0.000 1.398 126 L CA -1.471 53.542 54.840 0.288 0.000 0.895 126 L CB 1.380 43.525 42.059 0.143 0.000 1.183 126 L HN -0.149 nan 8.230 nan 0.000 0.497 127 P HA -0.008 nan 4.420 nan 0.000 0.229 127 P C -0.871 176.033 177.300 -0.659 0.000 1.597 127 P CA 0.783 63.725 63.100 -0.265 0.000 1.030 127 P CB -0.603 30.872 31.700 -0.375 0.000 1.897 128 F N -0.476 119.552 119.950 0.130 0.000 2.711 128 F HA 0.482 5.008 4.527 -0.001 0.000 0.313 128 F C -2.468 173.433 175.800 0.168 0.000 1.141 128 F CA -2.821 55.247 58.000 0.113 0.000 0.941 128 F CB 0.508 39.567 39.000 0.099 0.000 1.349 128 F HN -0.231 nan 8.300 nan 0.000 0.464 129 P HA 0.198 nan 4.420 nan 0.000 0.274 129 P C 0.725 178.089 177.300 0.107 0.000 1.231 129 P CA -0.207 63.013 63.100 0.200 0.000 0.790 129 P CB 0.910 32.678 31.700 0.114 0.000 0.951 130 V N 2.239 122.162 119.914 0.015 0.000 2.252 130 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 130 V C 2.203 178.234 176.094 -0.104 0.000 1.056 130 V CA 1.800 64.004 62.300 -0.159 0.000 1.022 130 V CB -0.975 30.757 31.823 -0.151 0.000 0.641 130 V HN 0.610 nan 8.190 nan 0.000 0.445 131 K N 0.269 120.643 120.400 -0.045 0.000 2.089 131 K HA -0.270 4.049 4.320 -0.001 0.000 0.210 131 K C 2.135 178.723 176.600 -0.020 0.000 1.048 131 K CA 1.898 58.166 56.287 -0.032 0.000 0.926 131 K CB -0.431 32.061 32.500 -0.013 0.000 0.714 131 K HN 0.493 nan 8.250 nan 0.000 0.448 132 K N 0.839 121.245 120.400 0.010 0.000 2.031 132 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 132 K C 2.274 178.861 176.600 -0.021 0.000 1.049 132 K CA 0.808 57.111 56.287 0.027 0.000 0.939 132 K CB -0.072 32.497 32.500 0.116 0.000 0.717 132 K HN 0.002 nan 8.250 nan 0.000 0.438 133 I N 1.247 121.757 120.570 -0.101 0.000 2.194 133 I HA -0.320 3.850 4.170 -0.001 0.000 0.246 133 I C 2.489 178.508 176.117 -0.164 0.000 1.093 133 I CA 1.260 62.380 61.300 -0.299 0.000 1.355 133 I CB -0.484 37.154 38.000 -0.604 0.000 1.046 133 I HN 0.283 nan 8.210 nan 0.000 0.413 134 A N 1.281 124.019 122.820 -0.137 0.000 1.873 134 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 134 A C 2.328 179.921 177.584 0.015 0.000 1.193 134 A CA 2.059 54.054 52.037 -0.071 0.000 0.629 134 A CB -0.575 18.383 19.000 -0.070 0.000 0.826 134 A HN 0.366 nan 8.150 nan 0.000 0.447 135 K N -0.371 120.038 120.400 0.014 0.000 2.009 135 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 135 K C 1.493 178.115 176.600 0.036 0.000 1.049 135 K CA 1.557 57.856 56.287 0.020 0.000 0.929 135 K CB -0.401 32.104 32.500 0.008 0.000 0.714 135 K HN 0.446 nan 8.250 nan 0.000 0.440 136 D N -0.028 120.410 120.400 0.064 0.000 2.269 136 D HA -0.087 4.553 4.640 -0.001 0.000 0.208 136 D C 1.366 177.644 176.300 -0.037 0.000 0.963 136 D CA 1.008 55.007 54.000 -0.001 0.000 0.864 136 D CB -0.013 40.737 40.800 -0.082 0.000 0.936 136 D HN 0.150 nan 8.370 nan 0.000 0.505 137 F N 0.401 120.273 119.950 -0.130 0.000 2.721 137 F HA 0.224 4.750 4.527 -0.001 0.000 0.301 137 F C 0.619 176.373 175.800 -0.077 0.000 1.096 137 F CA -0.312 57.624 58.000 -0.105 0.000 1.308 137 F CB 0.023 38.955 39.000 -0.115 0.000 1.086 137 F HN -0.291 nan 8.300 nan 0.000 0.587 138 K N 1.170 121.631 120.400 0.101 0.000 3.239 138 K HA -0.184 4.136 4.320 -0.001 0.000 0.270 138 K C -0.856 175.767 176.600 0.038 0.000 1.049 138 K CA 0.164 56.475 56.287 0.039 0.000 0.769 138 K CB -2.051 30.454 32.500 0.009 0.000 1.305 138 K HN 0.251 nan 8.250 nan 0.000 0.469 139 L N 1.118 122.361 121.223 0.034 0.000 2.296 139 L HA 0.231 4.570 4.340 -0.001 0.000 0.286 139 L C 0.787 177.641 176.870 -0.026 0.000 1.023 139 L CA -0.854 53.984 54.840 -0.003 0.000 0.812 139 L CB 1.596 43.633 42.059 -0.037 0.000 1.223 139 L HN 0.047 nan 8.230 nan 0.000 0.421 140 T N 2.551 117.088 114.554 -0.028 0.000 2.819 140 T HA 0.086 4.436 4.350 -0.001 0.000 0.282 140 T C -0.131 174.543 174.700 -0.042 0.000 1.013 140 T CA 0.296 62.376 62.100 -0.032 0.000 1.159 140 T CB 0.542 69.388 68.868 -0.037 0.000 1.007 140 T HN 0.371 nan 8.240 nan 0.000 0.514 141 V N 6.210 126.107 119.914 -0.028 0.000 2.668 141 V HA 0.479 4.599 4.120 -0.001 0.000 0.304 141 V C -0.552 175.547 176.094 0.009 0.000 1.071 141 V CA -1.085 61.203 62.300 -0.020 0.000 0.894 141 V CB 1.502 33.310 31.823 -0.026 0.000 1.008 141 V HN 0.815 nan 8.190 nan 0.000 0.425 142 L N 6.295 127.542 121.223 0.041 0.000 2.416 142 L HA 0.396 4.735 4.340 -0.001 0.000 0.272 142 L C 0.534 177.492 176.870 0.146 0.000 1.161 142 L CA -0.037 54.855 54.840 0.085 0.000 0.845 142 L CB 0.540 42.655 42.059 0.093 0.000 1.119 142 L HN 0.597 nan 8.230 nan 0.000 0.464 143 K N 2.250 122.715 120.400 0.109 0.000 2.218 143 K HA 0.617 4.936 4.320 -0.001 0.000 0.276 143 K C 0.329 177.019 176.600 0.150 0.000 1.022 143 K CA 0.005 56.344 56.287 0.088 0.000 0.946 143 K CB 1.303 33.829 32.500 0.044 0.000 1.000 143 K HN 0.822 nan 8.250 nan 0.000 0.468 144 G N 1.731 110.569 108.800 0.062 0.000 2.603 144 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 144 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 144 G C -1.602 173.167 174.900 -0.218 0.000 1.286 144 G CA -0.887 44.225 45.100 0.021 0.000 0.871 144 G HN 0.600 nan 8.290 nan 0.000 0.568 145 D N -0.562 119.616 120.400 -0.371 0.000 2.857 145 D HA 0.461 5.100 4.640 -0.001 0.000 0.227 145 D C 0.773 176.711 176.300 -0.603 0.000 1.192 145 D CA -0.493 53.087 54.000 -0.700 0.000 0.857 145 D CB 2.049 42.523 40.800 -0.543 0.000 1.645 145 D HN 0.576 nan 8.370 nan 0.000 0.482 146 I N 1.467 121.682 120.570 -0.592 0.000 2.906 146 I HA -0.158 4.011 4.170 -0.001 0.000 0.302 146 I C 0.981 176.971 176.117 -0.211 0.000 1.220 146 I CA 0.563 61.804 61.300 -0.098 0.000 1.441 146 I CB 0.213 38.376 38.000 0.271 0.000 1.336 146 I HN 0.202 nan 8.210 nan 0.000 0.565 147 D N 6.647 126.975 120.400 -0.120 0.000 2.402 147 D HA -0.071 4.568 4.640 -0.001 0.000 0.268 147 D C 0.723 176.923 176.300 -0.166 0.000 1.294 147 D CA 0.628 54.470 54.000 -0.265 0.000 0.945 147 D CB 0.350 41.032 40.800 -0.197 0.000 1.112 147 D HN 0.403 nan 8.370 nan 0.000 0.517 148 Y N 1.981 122.052 120.300 -0.381 0.000 2.337 148 Y HA -0.122 4.427 4.550 -0.001 0.000 0.293 148 Y C 1.342 177.138 175.900 -0.172 0.000 1.123 148 Y CA 0.150 58.140 58.100 -0.183 0.000 1.201 148 Y CB 0.302 38.770 38.460 0.013 0.000 1.011 148 Y HN 0.490 nan 8.280 nan 0.000 0.545 149 H N 0.653 119.771 119.070 0.080 0.000 2.557 149 H HA 0.312 4.867 4.556 -0.001 0.000 0.236 149 H C -0.579 174.708 175.328 -0.069 0.000 1.676 149 H CA -0.209 55.838 56.048 -0.002 0.000 1.197 149 H CB -0.367 29.403 29.762 0.013 0.000 1.604 149 H HN 0.155 nan 8.280 nan 0.000 0.509 150 K N 1.829 122.134 120.400 -0.159 0.000 2.358 150 K HA 0.160 4.479 4.320 -0.001 0.000 0.260 150 K C -0.362 176.056 176.600 -0.303 0.000 0.956 150 K CA -0.582 55.574 56.287 -0.218 0.000 0.834 150 K CB 1.721 34.050 32.500 -0.285 0.000 1.102 150 K HN 0.246 nan 8.250 nan 0.000 0.431 151 E N 3.780 123.852 120.200 -0.214 0.000 2.585 151 E HA -0.070 4.280 4.350 -0.001 0.000 0.252 151 E C -0.664 175.711 176.600 -0.375 0.000 0.981 151 E CA 0.690 56.958 56.400 -0.220 0.000 0.943 151 E CB 0.527 30.157 29.700 -0.117 0.000 0.923 151 E HN 0.357 nan 8.360 nan 0.000 0.486 152 R N 4.478 124.726 120.500 -0.420 0.000 2.472 152 R HA 0.288 4.627 4.340 -0.001 0.000 0.294 152 R C -2.407 173.783 176.300 -0.183 0.000 1.243 152 R CA -1.592 54.174 56.100 -0.556 0.000 1.023 152 R CB 1.116 30.857 30.300 -0.931 0.000 1.157 152 R HN 0.339 nan 8.270 nan 0.000 0.530 153 P HA 0.072 nan 4.420 nan 0.000 0.286 153 P C -0.194 177.173 177.300 0.112 0.000 1.293 153 P CA -0.612 62.514 63.100 0.042 0.000 0.770 153 P CB 0.575 32.312 31.700 0.060 0.000 1.206 154 V N -0.179 119.799 119.914 0.107 0.000 2.843 154 V HA 0.295 4.414 4.120 -0.001 0.000 0.305 154 V C 1.661 177.845 176.094 0.150 0.000 1.065 154 V CA 1.285 63.665 62.300 0.132 0.000 1.116 154 V CB -0.302 31.583 31.823 0.104 0.000 0.968 154 V HN 1.000 nan 8.190 nan 0.000 0.487 155 G N 2.570 111.470 108.800 0.166 0.000 2.189 155 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 155 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 155 G C 0.149 175.141 174.900 0.154 0.000 0.975 155 G CA 0.529 45.714 45.100 0.140 0.000 0.644 155 G HN 1.294 nan 8.290 nan 0.000 0.537 156 Y N 1.434 121.786 120.300 0.088 0.000 3.073 156 Y HA 0.166 4.716 4.550 -0.001 0.000 0.343 156 Y C 0.842 176.801 175.900 0.098 0.000 1.274 156 Y CA 1.072 59.219 58.100 0.078 0.000 1.554 156 Y CB 0.491 38.995 38.460 0.072 0.000 1.250 156 Y HN 0.323 nan 8.280 nan 0.000 0.622 157 K N 7.558 127.463 120.400 -0.825 0.000 2.262 157 K HA 0.353 4.672 4.320 -0.001 0.000 0.282 157 K C -0.809 175.281 176.600 -0.851 0.000 1.066 157 K CA -0.457 55.458 56.287 -0.620 0.000 0.901 157 K CB 0.216 32.495 32.500 -0.368 0.000 1.089 157 K HN 0.740 nan 8.250 nan 0.000 0.476 158 I N 4.548 124.940 120.570 -0.296 0.000 2.533 158 I HA -0.042 4.127 4.170 -0.001 0.000 0.284 158 I C 1.148 177.262 176.117 -0.005 0.000 1.109 158 I CA -0.103 61.210 61.300 0.021 0.000 1.412 158 I CB 0.860 38.961 38.000 0.168 0.000 1.396 158 I HN 0.722 nan 8.210 nan 0.000 0.543 159 T N 3.316 117.928 114.554 0.097 0.000 2.788 159 T HA 0.215 4.565 4.350 -0.001 0.000 0.287 159 T C -1.830 172.925 174.700 0.091 0.000 1.007 159 T CA -1.531 60.608 62.100 0.066 0.000 1.005 159 T CB 1.153 70.085 68.868 0.108 0.000 1.012 159 T HN 0.329 nan 8.240 nan 0.000 0.530 160 P HA -0.031 nan 4.420 nan 0.000 0.220 160 P C 1.300 178.661 177.300 0.101 0.000 1.148 160 P CA 0.961 64.096 63.100 0.057 0.000 0.803 160 P CB 0.103 31.804 31.700 0.003 0.000 0.782 161 E N 0.234 120.471 120.200 0.062 0.000 2.008 161 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 161 E C 1.908 178.536 176.600 0.046 0.000 0.986 161 E CA 1.022 57.417 56.400 -0.008 0.000 0.807 161 E CB -0.667 29.042 29.700 0.016 0.000 0.766 161 E HN 0.391 nan 8.360 nan 0.000 0.450 162 E N 0.369 120.698 120.200 0.215 0.000 2.219 162 E HA -0.237 4.113 4.350 -0.001 0.000 0.198 162 E C 1.873 178.625 176.600 0.253 0.000 0.998 162 E CA 1.055 57.663 56.400 0.347 0.000 0.818 162 E CB -0.257 29.723 29.700 0.467 0.000 0.741 162 E HN 0.278 nan 8.360 nan 0.000 0.477 163 Y N 1.439 121.779 120.300 0.067 0.000 2.133 163 Y HA -0.211 4.339 4.550 -0.001 0.000 0.287 163 Y C 2.388 178.274 175.900 -0.024 0.000 1.134 163 Y CA 1.400 59.504 58.100 0.008 0.000 1.133 163 Y CB -0.634 37.818 38.460 -0.012 0.000 0.987 163 Y HN -0.002 nan 8.280 nan 0.000 0.502 164 A N -0.309 122.469 122.820 -0.070 0.000 1.892 164 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 164 A C 2.214 179.683 177.584 -0.191 0.000 1.188 164 A CA 2.000 53.911 52.037 -0.209 0.000 0.631 164 A CB -1.702 17.174 19.000 -0.207 0.000 0.822 164 A HN 0.708 nan 8.150 nan 0.000 0.447 165 Y N -0.200 120.054 120.300 -0.076 0.000 2.114 165 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 165 Y C 2.351 178.180 175.900 -0.118 0.000 1.165 165 Y CA 1.376 59.436 58.100 -0.067 0.000 1.148 165 Y CB -0.305 38.160 38.460 0.008 0.000 0.972 165 Y HN 0.261 nan 8.280 nan 0.000 0.504 166 I N -0.019 120.564 120.570 0.021 0.000 2.202 166 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 166 I C 2.456 178.445 176.117 -0.214 0.000 1.091 166 I CA 1.425 62.663 61.300 -0.103 0.000 1.368 166 I CB -0.426 37.484 38.000 -0.150 0.000 1.058 166 I HN 0.106 nan 8.210 nan 0.000 0.410 167 K N 1.411 121.593 120.400 -0.363 0.000 2.032 167 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 167 K C 1.974 178.375 176.600 -0.332 0.000 1.048 167 K CA 2.017 58.028 56.287 -0.460 0.000 0.927 167 K CB -0.278 31.819 32.500 -0.672 0.000 0.712 167 K HN 0.337 nan 8.250 nan 0.000 0.441 168 N N 0.104 118.662 118.700 -0.236 0.000 2.104 168 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 168 N C 1.308 176.729 175.510 -0.148 0.000 1.024 168 N CA 1.481 54.433 53.050 -0.164 0.000 0.853 168 N CB 0.011 38.456 38.487 -0.069 0.000 1.008 168 N HN 0.248 nan 8.380 nan 0.000 0.424 169 D N 0.955 121.285 120.400 -0.116 0.000 2.104 169 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 169 D C 2.033 178.235 176.300 -0.162 0.000 0.994 169 D CA 1.348 55.277 54.000 -0.119 0.000 0.830 169 D CB -0.169 40.582 40.800 -0.082 0.000 0.959 169 D HN 0.590 nan 8.370 nan 0.000 0.452 170 I N -1.017 119.446 120.570 -0.178 0.000 2.761 170 I HA -0.102 4.068 4.170 -0.001 0.000 0.261 170 I C 2.344 178.320 176.117 -0.236 0.000 1.198 170 I CA 0.877 62.068 61.300 -0.182 0.000 1.482 170 I CB -0.258 37.650 38.000 -0.154 0.000 1.100 170 I HN -0.136 nan 8.210 nan 0.000 0.445 171 Q N 1.732 121.364 119.800 -0.280 0.000 2.137 171 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 171 Q C 2.287 178.100 176.000 -0.312 0.000 0.960 171 Q CA 1.479 57.067 55.803 -0.357 0.000 0.847 171 Q CB -0.014 28.523 28.738 -0.336 0.000 0.915 171 Q HN 0.644 nan 8.270 nan 0.000 0.448 172 I N 0.579 121.001 120.570 -0.247 0.000 2.163 172 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 172 I C 1.937 177.882 176.117 -0.286 0.000 1.085 172 I CA 0.829 61.985 61.300 -0.239 0.000 1.347 172 I CB -0.293 37.576 38.000 -0.219 0.000 1.044 172 I HN 0.319 nan 8.210 nan 0.000 0.408 173 I N 0.942 121.341 120.570 -0.285 0.000 2.493 173 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 173 I C 2.750 178.731 176.117 -0.227 0.000 1.160 173 I CA 1.359 62.488 61.300 -0.285 0.000 1.445 173 I CB -1.425 36.434 38.000 -0.235 0.000 1.086 173 I HN 0.181 nan 8.210 nan 0.000 0.433 174 A N 0.631 123.311 122.820 -0.233 0.000 1.897 174 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 174 A C 2.170 179.675 177.584 -0.131 0.000 1.181 174 A CA 1.063 52.977 52.037 -0.205 0.000 0.620 174 A CB -0.490 18.279 19.000 -0.386 0.000 0.821 174 A HN 0.442 nan 8.150 nan 0.000 0.443 175 E N -0.097 119.996 120.200 -0.178 0.000 2.204 175 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 175 E C 2.114 178.698 176.600 -0.026 0.000 0.989 175 E CA 0.774 57.163 56.400 -0.020 0.000 0.824 175 E CB -0.200 29.481 29.700 -0.032 0.000 0.756 175 E HN 0.634 nan 8.360 nan 0.000 0.477 176 A N 1.135 123.873 122.820 -0.136 0.000 1.861 176 A HA -0.026 4.293 4.320 -0.001 0.000 0.212 176 A C 2.164 179.669 177.584 -0.132 0.000 1.199 176 A CA 0.426 52.367 52.037 -0.160 0.000 0.613 176 A CB -0.525 18.207 19.000 -0.446 0.000 0.846 176 A HN 0.085 nan 8.150 nan 0.000 0.446 177 L N -0.660 120.446 121.223 -0.195 0.000 2.042 177 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 177 L C 2.541 179.280 176.870 -0.218 0.000 1.076 177 L CA 1.206 55.850 54.840 -0.326 0.000 0.749 177 L CB -0.566 41.327 42.059 -0.278 0.000 0.893 177 L HN 0.438 nan 8.230 nan 0.000 0.432 178 L N 0.116 121.361 121.223 0.035 0.000 2.079 178 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 178 L C 2.310 179.238 176.870 0.098 0.000 1.081 178 L CA 1.734 56.666 54.840 0.154 0.000 0.752 178 L CB -0.362 41.793 42.059 0.161 0.000 0.896 178 L HN 0.119 nan 8.230 nan 0.000 0.433 179 I N -1.075 119.524 120.570 0.047 0.000 2.226 179 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 179 I C 2.434 178.577 176.117 0.043 0.000 1.100 179 I CA 1.401 62.737 61.300 0.060 0.000 1.374 179 I CB -0.397 37.653 38.000 0.084 0.000 1.057 179 I HN 0.402 nan 8.210 nan 0.000 0.413 180 Q N 0.241 120.010 119.800 -0.051 0.000 2.083 180 Q HA -0.120 4.220 4.340 -0.001 0.000 0.198 180 Q C 2.232 178.208 176.000 -0.040 0.000 0.969 180 Q CA 1.424 57.172 55.803 -0.092 0.000 0.838 180 Q CB -0.249 28.337 28.738 -0.254 0.000 0.900 180 Q HN 0.462 nan 8.270 nan 0.000 0.436 181 F N 1.330 121.286 119.950 0.010 0.000 2.333 181 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 181 F C 1.860 177.673 175.800 0.022 0.000 1.083 181 F CA 0.554 58.554 58.000 0.001 0.000 1.395 181 F CB 0.135 39.113 39.000 -0.036 0.000 1.056 181 F HN -0.058 nan 8.300 nan 0.000 0.529 182 K N 0.276 120.792 120.400 0.193 0.000 2.522 182 K HA 0.009 4.328 4.320 -0.001 0.000 0.194 182 K C 0.396 177.070 176.600 0.123 0.000 1.026 182 K CA 0.390 56.757 56.287 0.132 0.000 1.119 182 K CB 0.012 32.571 32.500 0.098 0.000 0.856 182 K HN 0.426 nan 8.250 nan 0.000 0.513 183 Q N -1.242 118.644 119.800 0.143 0.000 2.023 183 Q HA 0.138 4.478 4.340 -0.001 0.000 0.221 183 Q C 0.480 176.581 176.000 0.167 0.000 0.806 183 Q CA 0.117 56.014 55.803 0.157 0.000 1.052 183 Q CB 1.673 30.529 28.738 0.198 0.000 1.229 183 Q HN 0.369 nan 8.270 nan 0.000 0.440 184 G N 0.953 109.849 108.800 0.159 0.000 2.304 184 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 184 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 184 G C 0.238 175.233 174.900 0.159 0.000 1.014 184 G CA -0.086 45.106 45.100 0.152 0.000 0.619 184 G HN 0.266 nan 8.290 nan 0.000 0.525 185 L N 2.956 124.262 121.223 0.139 0.000 2.752 185 L HA 0.263 4.602 4.340 -0.001 0.000 0.251 185 L C 0.986 177.918 176.870 0.104 0.000 1.436 185 L CA 0.930 55.817 54.840 0.078 0.000 1.181 185 L CB -0.250 41.811 42.059 0.003 0.000 1.414 185 L HN 0.477 nan 8.230 nan 0.000 0.448 186 D N -1.354 119.173 120.400 0.212 0.000 2.615 186 D HA 0.083 4.722 4.640 -0.001 0.000 0.236 186 D C 0.697 177.140 176.300 0.237 0.000 1.233 186 D CA -0.315 53.907 54.000 0.371 0.000 0.829 186 D CB 0.287 41.253 40.800 0.277 0.000 1.024 186 D HN 0.025 nan 8.370 nan 0.000 0.490 187 R N -0.256 120.333 120.500 0.149 0.000 2.541 187 R HA 0.390 4.730 4.340 -0.001 0.000 0.254 187 R C 1.228 177.597 176.300 0.115 0.000 1.130 187 R CA -0.705 55.462 56.100 0.111 0.000 1.152 187 R CB 0.569 30.916 30.300 0.078 0.000 1.222 187 R HN 0.115 nan 8.270 nan 0.000 0.579 188 M N 0.209 119.883 119.600 0.124 0.000 2.254 188 M HA -0.082 4.397 4.480 -0.001 0.000 0.265 188 M C 0.386 176.797 176.300 0.184 0.000 1.066 188 M CA 1.425 56.831 55.300 0.176 0.000 1.123 188 M CB 0.261 33.019 32.600 0.263 0.000 1.388 188 M HN 0.728 nan 8.290 nan 0.000 0.425 189 T N -4.857 109.781 114.554 0.140 0.000 2.901 189 T HA 0.670 5.019 4.350 -0.001 0.000 0.293 189 T C 0.592 175.326 174.700 0.057 0.000 1.084 189 T CA -0.501 61.664 62.100 0.108 0.000 1.008 189 T CB 1.553 70.503 68.868 0.136 0.000 1.170 189 T HN 0.067 nan 8.240 nan 0.000 0.509 190 A N 1.100 123.943 122.820 0.038 0.000 1.877 190 A HA 0.195 4.515 4.320 -0.001 0.000 0.216 190 A C 2.387 179.973 177.584 0.003 0.000 1.186 190 A CA 2.179 54.226 52.037 0.018 0.000 0.620 190 A CB -1.760 17.256 19.000 0.027 0.000 0.822 190 A HN 1.263 nan 8.150 nan 0.000 0.443 191 G N -0.346 108.452 108.800 -0.004 0.000 2.529 191 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 191 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 191 G C 1.819 176.699 174.900 -0.034 0.000 1.177 191 G CA 1.513 46.591 45.100 -0.037 0.000 0.773 191 G HN 0.526 nan 8.290 nan 0.000 0.573 192 S N 0.742 116.438 115.700 -0.006 0.000 2.419 192 S HA -0.074 4.395 4.470 -0.001 0.000 0.233 192 S C 1.899 176.505 174.600 0.010 0.000 1.016 192 S CA 1.236 59.434 58.200 -0.004 0.000 0.974 192 S CB -0.207 63.010 63.200 0.027 0.000 0.786 192 S HN 0.364 nan 8.310 nan 0.000 0.492 193 D N 1.453 121.863 120.400 0.017 0.000 2.144 193 D HA -0.001 4.638 4.640 -0.001 0.000 0.200 193 D C 2.046 178.364 176.300 0.031 0.000 0.978 193 D CA 0.889 54.903 54.000 0.023 0.000 0.833 193 D CB -0.235 40.563 40.800 -0.004 0.000 0.961 193 D HN 0.283 nan 8.370 nan 0.000 0.470 194 S N 0.587 116.295 115.700 0.013 0.000 2.371 194 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 194 S C 1.840 176.462 174.600 0.036 0.000 1.029 194 S CA 0.166 58.391 58.200 0.042 0.000 0.978 194 S CB -0.121 63.086 63.200 0.011 0.000 0.833 194 S HN 0.130 nan 8.310 nan 0.000 0.466 195 L N 2.113 123.330 121.223 -0.011 0.000 2.131 195 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 195 L C 2.039 178.947 176.870 0.064 0.000 1.092 195 L CA 1.718 56.557 54.840 -0.000 0.000 0.759 195 L CB -0.498 41.502 42.059 -0.098 0.000 0.903 195 L HN 0.163 nan 8.230 nan 0.000 0.435 196 K N -1.019 119.417 120.400 0.059 0.000 1.980 196 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 196 K C 2.020 178.722 176.600 0.171 0.000 1.043 196 K CA 1.254 57.585 56.287 0.074 0.000 0.938 196 K CB -0.741 31.804 32.500 0.074 0.000 0.724 196 K HN 0.379 nan 8.250 nan 0.000 0.438 197 G N 0.572 109.533 108.800 0.268 0.000 2.485 197 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 197 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 197 G C 1.299 176.565 174.900 0.610 0.000 1.115 197 G CA 0.774 46.162 45.100 0.478 0.000 0.751 197 G HN 0.413 nan 8.290 nan 0.000 0.567 198 F N 1.226 121.325 119.950 0.249 0.000 2.206 198 F HA 0.168 4.694 4.527 -0.001 0.000 0.298 198 F C 2.480 178.397 175.800 0.195 0.000 1.090 198 F CA 1.211 59.278 58.000 0.111 0.000 1.323 198 F CB -0.057 38.819 39.000 -0.206 0.000 1.028 198 F HN 0.060 nan 8.300 nan 0.000 0.492 199 K N -0.060 120.300 120.400 -0.067 0.000 2.155 199 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 199 K C 1.666 178.217 176.600 -0.083 0.000 1.052 199 K CA 1.184 57.360 56.287 -0.185 0.000 0.948 199 K CB -0.199 32.179 32.500 -0.204 0.000 0.728 199 K HN 0.210 nan 8.250 nan 0.000 0.448 200 D N 1.185 121.606 120.400 0.035 0.000 2.123 200 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 200 D C 1.826 178.161 176.300 0.058 0.000 0.992 200 D CA 1.166 55.207 54.000 0.069 0.000 0.833 200 D CB -0.102 40.787 40.800 0.148 0.000 0.954 200 D HN 0.213 nan 8.370 nan 0.000 0.455 201 I N 0.821 121.449 120.570 0.097 0.000 2.439 201 I HA -0.122 4.047 4.170 -0.001 0.000 0.251 201 I C 2.279 178.385 176.117 -0.019 0.000 1.139 201 I CA 0.704 62.059 61.300 0.091 0.000 1.438 201 I CB -0.044 38.111 38.000 0.259 0.000 1.085 201 I HN 0.022 nan 8.210 nan 0.000 0.427 202 I N -3.428 117.053 120.570 -0.149 0.000 4.057 202 I HA 0.302 4.472 4.170 -0.001 0.000 0.334 202 I C -0.207 175.833 176.117 -0.129 0.000 1.308 202 I CA -0.002 61.190 61.300 -0.180 0.000 1.125 202 I CB 0.405 38.200 38.000 -0.341 0.000 1.034 202 I HN -0.035 nan 8.210 nan 0.000 0.401 203 T N 0.824 115.322 114.554 -0.095 0.000 0.542 203 T HA -0.145 4.204 4.350 -0.001 0.000 0.774 203 T C 0.726 175.404 174.700 -0.036 0.000 0.992 203 T CA 0.496 62.562 62.100 -0.056 0.000 4.076 203 T CB -0.683 68.156 68.868 -0.049 0.000 2.302 203 T HN 0.447 nan 8.240 nan 0.000 0.398 204 T N 2.813 117.350 114.554 -0.027 0.000 2.788 204 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 204 T C 2.064 176.797 174.700 0.056 0.000 1.044 204 T CA 1.681 63.777 62.100 -0.006 0.000 1.139 204 T CB -0.105 68.742 68.868 -0.035 0.000 0.867 204 T HN 0.579 nan 8.240 nan 0.000 0.454 205 K N 0.803 121.213 120.400 0.018 0.000 2.097 205 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 205 K C 2.393 178.990 176.600 -0.005 0.000 1.049 205 K CA 1.035 57.330 56.287 0.013 0.000 0.933 205 K CB -0.077 32.420 32.500 -0.005 0.000 0.717 205 K HN 0.235 nan 8.250 nan 0.000 0.442 206 K N 0.437 120.816 120.400 -0.035 0.000 2.062 206 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 206 K C 1.980 178.490 176.600 -0.150 0.000 1.051 206 K CA 0.919 57.141 56.287 -0.109 0.000 0.941 206 K CB -0.113 32.301 32.500 -0.144 0.000 0.719 206 K HN 0.027 nan 8.250 nan 0.000 0.440 207 F N 1.999 121.818 119.950 -0.218 0.000 2.095 207 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 207 F C 1.897 177.625 175.800 -0.120 0.000 1.104 207 F CA 1.678 59.559 58.000 -0.198 0.000 1.232 207 F CB 0.090 39.066 39.000 -0.039 0.000 0.987 207 F HN -0.065 nan 8.300 nan 0.000 0.475 208 K N 0.153 120.706 120.400 0.256 0.000 2.103 208 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 208 K C 1.927 178.543 176.600 0.027 0.000 1.048 208 K CA 1.814 58.215 56.287 0.191 0.000 0.930 208 K CB -0.146 32.443 32.500 0.150 0.000 0.716 208 K HN 0.327 nan 8.250 nan 0.000 0.444 209 K N 0.169 120.535 120.400 -0.056 0.000 2.186 209 K HA -0.017 4.303 4.320 -0.001 0.000 0.202 209 K C 1.981 178.487 176.600 -0.157 0.000 1.052 209 K CA 0.683 56.925 56.287 -0.077 0.000 0.965 209 K CB 0.247 32.704 32.500 -0.072 0.000 0.746 209 K HN -0.071 nan 8.250 nan 0.000 0.457 210 V N 0.471 120.160 119.914 -0.375 0.000 2.379 210 V HA -0.073 4.046 4.120 -0.001 0.000 0.243 210 V C 0.943 176.643 176.094 -0.658 0.000 1.035 210 V CA 1.177 63.118 62.300 -0.598 0.000 1.035 210 V CB -0.201 30.933 31.823 -1.149 0.000 0.673 210 V HN 0.153 nan 8.190 nan 0.000 0.457 211 F N 2.538 122.191 119.950 -0.494 0.000 2.461 211 F HA 0.379 4.906 4.527 -0.001 0.000 0.321 211 F C -2.019 173.681 175.800 -0.166 0.000 1.203 211 F CA -2.314 55.299 58.000 -0.644 0.000 1.238 211 F CB 0.244 38.757 39.000 -0.812 0.000 1.528 211 F HN 0.141 nan 8.300 nan 0.000 0.554 212 P HA 0.024 nan 4.420 nan 0.000 0.270 212 P C -0.045 177.443 177.300 0.313 0.000 1.223 212 P CA -0.036 63.184 63.100 0.199 0.000 0.785 212 P CB 0.945 32.742 31.700 0.161 0.000 0.923 213 T N 1.942 116.639 114.554 0.239 0.000 2.907 213 T HA 0.361 4.710 4.350 -0.001 0.000 0.298 213 T C 0.469 175.276 174.700 0.178 0.000 1.017 213 T CA -0.175 62.055 62.100 0.217 0.000 1.118 213 T CB 0.089 69.051 68.868 0.157 0.000 0.948 213 T HN 0.193 nan 8.240 nan 0.000 0.531 214 L N 1.791 123.103 121.223 0.148 0.000 2.332 214 L HA 0.505 4.845 4.340 -0.001 0.000 0.269 214 L C 1.106 178.004 176.870 0.046 0.000 1.016 214 L CA -1.138 53.760 54.840 0.096 0.000 0.809 214 L CB 1.482 43.587 42.059 0.076 0.000 1.280 214 L HN 0.746 nan 8.230 nan 0.000 0.447 215 S N 0.221 115.934 115.700 0.022 0.000 2.598 215 S HA 0.158 4.627 4.470 -0.001 0.000 0.256 215 S C 0.975 175.560 174.600 -0.026 0.000 1.350 215 S CA -0.490 57.711 58.200 0.000 0.000 0.984 215 S CB 0.473 63.668 63.200 -0.008 0.000 0.930 215 S HN 0.553 nan 8.310 nan 0.000 0.577 216 L N 0.619 121.821 121.223 -0.035 0.000 2.240 216 L HA 0.113 4.452 4.340 -0.001 0.000 0.211 216 L C 2.725 179.537 176.870 -0.096 0.000 1.106 216 L CA 1.098 55.903 54.840 -0.058 0.000 0.793 216 L CB -1.207 40.825 42.059 -0.045 0.000 0.927 216 L HN 0.964 nan 8.230 nan 0.000 0.446 217 G N -0.041 108.707 108.800 -0.088 0.000 2.395 217 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.214 217 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.214 217 G C 1.520 176.317 174.900 -0.171 0.000 1.177 217 G CA 0.121 45.148 45.100 -0.121 0.000 0.794 217 G HN 0.082 nan 8.290 nan 0.000 0.532 218 L N 1.120 122.270 121.223 -0.120 0.000 2.042 218 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 218 L C 2.382 179.150 176.870 -0.169 0.000 1.076 218 L CA 2.036 56.804 54.840 -0.121 0.000 0.749 218 L CB -0.387 41.639 42.059 -0.055 0.000 0.893 218 L HN 0.288 nan 8.230 nan 0.000 0.432 219 D N -0.761 119.548 120.400 -0.153 0.000 2.144 219 D HA -0.247 4.392 4.640 -0.001 0.000 0.200 219 D C 2.140 178.262 176.300 -0.297 0.000 0.978 219 D CA 0.983 54.879 54.000 -0.173 0.000 0.833 219 D CB 0.196 40.925 40.800 -0.118 0.000 0.961 219 D HN 0.334 nan 8.370 nan 0.000 0.470 220 K N 0.603 120.782 120.400 -0.367 0.000 2.057 220 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 220 K C 1.935 177.860 176.600 -1.125 0.000 1.049 220 K CA 1.222 57.162 56.287 -0.579 0.000 0.931 220 K CB 0.094 32.318 32.500 -0.461 0.000 0.714 220 K HN 0.185 nan 8.250 nan 0.000 0.440 221 E N 0.055 119.654 120.200 -1.002 0.000 2.107 221 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 221 E C 1.995 178.104 176.600 -0.819 0.000 0.982 221 E CA 0.941 56.533 56.400 -1.346 0.000 0.809 221 E CB 0.149 29.216 29.700 -1.055 0.000 0.756 221 E HN 0.096 nan 8.360 nan 0.000 0.459 222 V N 1.637 121.301 119.914 -0.416 0.000 2.515 222 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 222 V C 2.184 178.199 176.094 -0.131 0.000 1.058 222 V CA 1.510 63.725 62.300 -0.142 0.000 1.064 222 V CB -0.471 31.319 31.823 -0.055 0.000 0.675 222 V HN 0.201 nan 8.190 nan 0.000 0.461 223 R N -1.106 119.246 120.500 -0.247 0.000 2.189 223 R HA -0.087 4.252 4.340 -0.001 0.000 0.223 223 R C 2.137 178.458 176.300 0.035 0.000 1.092 223 R CA 1.131 57.163 56.100 -0.113 0.000 0.989 223 R CB -0.381 29.810 30.300 -0.181 0.000 0.876 223 R HN 0.596 nan 8.270 nan 0.000 0.457 224 Y N -0.122 120.071 120.300 -0.178 0.000 2.497 224 Y HA -0.119 4.431 4.550 -0.001 0.000 0.292 224 Y C 2.107 178.031 175.900 0.040 0.000 1.137 224 Y CA 0.136 58.142 58.100 -0.156 0.000 1.285 224 Y CB 0.158 38.267 38.460 -0.584 0.000 0.991 224 Y HN 0.109 nan 8.280 nan 0.000 0.556 225 A N -1.384 121.558 122.820 0.203 0.000 2.348 225 A HA 0.054 4.373 4.320 -0.001 0.000 0.224 225 A C -0.261 177.361 177.584 0.063 0.000 1.227 225 A CA -0.276 51.844 52.037 0.138 0.000 0.885 225 A CB -0.464 18.598 19.000 0.103 0.000 0.933 225 A HN 0.388 nan 8.150 nan 0.000 0.506 226 Y N 0.882 121.188 120.300 0.010 0.000 2.299 226 Y HA 0.616 5.166 4.550 -0.001 0.000 0.326 226 Y C 0.355 176.274 175.900 0.032 0.000 1.164 226 Y CA -0.236 57.866 58.100 0.004 0.000 1.234 226 Y CB 0.530 38.994 38.460 0.007 0.000 1.219 226 Y HN 0.265 nan 8.280 nan 0.000 0.497 227 R N 2.300 122.303 120.500 -0.828 0.000 2.716 227 R HA 0.453 4.793 4.340 -0.001 0.000 0.271 227 R C -0.523 175.462 176.300 -0.526 0.000 1.028 227 R CA -0.598 55.248 56.100 -0.424 0.000 0.883 227 R CB 1.331 31.538 30.300 -0.154 0.000 1.250 227 R HN 0.876 nan 8.270 nan 0.000 0.465 228 G N -0.278 108.458 108.800 -0.107 0.000 2.574 228 G HA2 0.481 4.440 3.960 -0.001 0.000 0.248 228 G HA3 0.481 4.440 3.960 -0.001 0.000 0.248 228 G C -0.037 174.941 174.900 0.130 0.000 1.422 228 G CA -0.251 44.879 45.100 0.049 0.000 1.051 228 G HN 0.561 nan 8.290 nan 0.000 0.560 229 G N -1.543 107.389 108.800 0.220 0.000 2.716 229 G HA2 0.353 4.313 3.960 -0.001 0.000 0.251 229 G HA3 0.353 4.313 3.960 -0.001 0.000 0.251 229 G C -0.999 174.073 174.900 0.287 0.000 1.224 229 G CA -0.425 44.824 45.100 0.249 0.000 0.891 229 G HN 0.371 nan 8.290 nan 0.000 0.561 230 F N 1.102 121.114 119.950 0.103 0.000 2.335 230 F HA 0.489 5.016 4.527 -0.001 0.000 0.365 230 F C 0.159 176.008 175.800 0.082 0.000 1.122 230 F CA -0.786 57.265 58.000 0.084 0.000 1.151 230 F CB 0.872 39.845 39.000 -0.046 0.000 1.282 230 F HN 0.220 nan 8.300 nan 0.000 0.513 231 T N 5.907 120.319 114.554 -0.237 0.000 2.791 231 T HA 0.350 4.700 4.350 -0.001 0.000 0.288 231 T C -1.706 172.860 174.700 -0.223 0.000 0.999 231 T CA -0.378 61.594 62.100 -0.214 0.000 0.952 231 T CB 0.555 69.450 68.868 0.045 0.000 0.938 231 T HN 0.632 nan 8.240 nan 0.000 0.444 232 W N 4.871 125.803 121.300 -0.614 0.000 3.425 232 W HA 0.628 5.287 4.660 -0.001 0.000 0.318 232 W C -2.712 173.720 176.519 -0.146 0.000 1.201 232 W CA -1.109 55.992 57.345 -0.406 0.000 1.212 232 W CB 1.060 30.020 29.460 -0.833 0.000 1.355 232 W HN 0.501 nan 8.180 nan 0.000 0.515 233 L N 6.729 127.490 121.223 -0.772 0.000 2.305 233 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 233 L C -0.327 175.834 176.870 -1.182 0.000 1.013 233 L CA -0.573 53.825 54.840 -0.736 0.000 0.819 233 L CB 1.117 43.042 42.059 -0.222 0.000 1.227 233 L HN 0.527 nan 8.230 nan 0.000 0.417 234 N N 3.375 121.366 118.700 -1.182 0.000 2.452 234 N HA -0.041 4.698 4.740 -0.001 0.000 0.266 234 N C 0.448 175.833 175.510 -0.207 0.000 1.209 234 N CA 0.164 52.806 53.050 -0.681 0.000 0.929 234 N CB 0.772 39.087 38.487 -0.286 0.000 1.063 234 N HN 0.633 nan 8.380 nan 0.000 0.472 235 D N 3.281 123.634 120.400 -0.078 0.000 2.158 235 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 235 D C 1.472 177.741 176.300 -0.051 0.000 0.995 235 D CA 0.937 54.923 54.000 -0.022 0.000 0.846 235 D CB 0.023 40.850 40.800 0.045 0.000 0.941 235 D HN 0.656 nan 8.370 nan 0.000 0.456 236 R N -0.075 120.373 120.500 -0.088 0.000 2.226 236 R HA -0.165 4.175 4.340 -0.001 0.000 0.246 236 R C 1.214 177.202 176.300 -0.520 0.000 1.161 236 R CA 1.099 57.030 56.100 -0.282 0.000 0.997 236 R CB -0.162 29.934 30.300 -0.340 0.000 0.870 236 R HN 0.193 nan 8.270 nan 0.000 0.465 237 F N -0.278 119.613 119.950 -0.098 0.000 2.728 237 F HA 0.262 4.788 4.527 -0.001 0.000 0.314 237 F C 0.452 176.222 175.800 -0.050 0.000 1.094 237 F CA -0.516 57.436 58.000 -0.080 0.000 1.217 237 F CB 0.368 39.276 39.000 -0.153 0.000 1.056 237 F HN -0.225 nan 8.300 nan 0.000 0.577 238 K N 2.323 122.760 120.400 0.061 0.000 2.437 238 K HA -0.096 4.223 4.320 -0.001 0.000 0.277 238 K C 0.431 177.054 176.600 0.039 0.000 1.073 238 K CA 0.744 57.053 56.287 0.036 0.000 1.105 238 K CB -0.122 32.377 32.500 -0.002 0.000 0.881 238 K HN 0.369 nan 8.250 nan 0.000 0.475 239 E N 1.027 121.257 120.200 0.052 0.000 3.170 239 E HA -0.270 4.079 4.350 -0.001 0.000 0.284 239 E C -0.891 175.745 176.600 0.059 0.000 0.967 239 E CA 0.931 57.348 56.400 0.029 0.000 0.919 239 E CB -0.769 28.924 29.700 -0.011 0.000 1.469 239 E HN 0.592 nan 8.360 nan 0.000 0.444 240 K N 0.963 121.427 120.400 0.106 0.000 2.156 240 K HA 0.381 4.701 4.320 -0.001 0.000 0.254 240 K C -0.100 176.610 176.600 0.183 0.000 0.950 240 K CA -0.511 55.847 56.287 0.119 0.000 0.849 240 K CB 1.627 34.181 32.500 0.090 0.000 1.100 240 K HN 0.041 nan 8.250 nan 0.000 0.434 241 E N 3.959 124.266 120.200 0.178 0.000 2.229 241 E HA 0.192 4.541 4.350 -0.001 0.000 0.283 241 E C -0.550 176.191 176.600 0.234 0.000 1.030 241 E CA -0.443 56.098 56.400 0.235 0.000 0.836 241 E CB 0.582 30.434 29.700 0.253 0.000 1.068 241 E HN 0.474 nan 8.360 nan 0.000 0.401 242 I N 0.923 121.655 120.570 0.270 0.000 3.023 242 I HA 0.714 4.883 4.170 -0.001 0.000 0.312 242 I C 0.603 176.875 176.117 0.259 0.000 1.056 242 I CA -0.990 60.478 61.300 0.280 0.000 1.033 242 I CB 1.680 39.895 38.000 0.359 0.000 1.233 242 I HN 0.561 nan 8.210 nan 0.000 0.462 243 G N 2.005 110.957 108.800 0.252 0.000 3.022 243 G HA2 0.218 4.178 3.960 -0.001 0.000 0.157 243 G HA3 0.218 4.178 3.960 -0.001 0.000 0.157 243 G C -0.171 174.938 174.900 0.348 0.000 1.691 243 G CA -0.482 44.758 45.100 0.233 0.000 1.079 243 G HN 0.797 nan 8.290 nan 0.000 0.549 244 E N -0.481 119.865 120.200 0.244 0.000 2.404 244 E HA 0.459 4.808 4.350 -0.001 0.000 0.261 244 E C 0.233 176.851 176.600 0.031 0.000 1.074 244 E CA 0.597 57.102 56.400 0.175 0.000 0.917 244 E CB 0.932 30.680 29.700 0.080 0.000 0.965 244 E HN 0.624 nan 8.360 nan 0.000 0.433 245 G N 0.835 109.269 108.800 -0.611 0.000 2.441 245 G HA2 0.468 4.428 3.960 -0.001 0.000 0.294 245 G HA3 0.468 4.428 3.960 -0.001 0.000 0.294 245 G C -1.242 172.836 174.900 -1.370 0.000 1.393 245 G CA -0.746 43.814 45.100 -0.899 0.000 0.796 245 G HN 0.427 nan 8.290 nan 0.000 0.494 246 M N -1.057 118.121 119.600 -0.703 0.000 2.664 246 M HA 0.862 5.342 4.480 -0.001 0.000 0.279 246 M C -1.754 174.407 176.300 -0.231 0.000 1.275 246 M CA -1.089 53.947 55.300 -0.440 0.000 0.829 246 M CB 2.063 34.498 32.600 -0.274 0.000 1.727 246 M HN 0.442 nan 8.290 nan 0.000 0.459 247 V N 1.671 121.420 119.914 -0.274 0.000 2.588 247 V HA 0.622 4.742 4.120 -0.001 0.000 0.304 247 V C -1.486 174.451 176.094 -0.261 0.000 1.042 247 V CA -0.320 61.836 62.300 -0.240 0.000 0.877 247 V CB 2.032 33.684 31.823 -0.285 0.000 0.996 247 V HN 0.742 nan 8.190 nan 0.000 0.425 248 F N 2.038 122.090 119.950 0.170 0.000 2.495 248 F HA 0.641 5.168 4.527 -0.001 0.000 0.327 248 F C -0.112 175.960 175.800 0.453 0.000 1.103 248 F CA -0.543 57.635 58.000 0.297 0.000 0.949 248 F CB 1.961 41.089 39.000 0.214 0.000 1.142 248 F HN 0.387 nan 8.300 nan 0.000 0.457 249 D N 1.678 122.425 120.400 0.579 0.000 2.649 249 D HA 0.415 5.054 4.640 -0.001 0.000 0.249 249 D C -0.804 175.617 176.300 0.202 0.000 1.112 249 D CA -0.275 53.956 54.000 0.384 0.000 0.850 249 D CB 2.507 43.439 40.800 0.220 0.000 1.399 249 D HN 0.073 nan 8.370 nan 0.000 0.503 250 V N 3.004 122.822 119.914 -0.159 0.000 2.637 250 V HA 0.071 4.191 4.120 -0.001 0.000 0.296 250 V C 0.481 176.464 176.094 -0.185 0.000 1.046 250 V CA -0.396 61.615 62.300 -0.482 0.000 1.066 250 V CB 0.397 31.755 31.823 -0.776 0.000 0.968 250 V HN 0.421 nan 8.190 nan 0.000 0.483 251 N N 3.490 122.117 118.700 -0.122 0.000 2.402 251 N HA 0.104 4.844 4.740 -0.001 0.000 0.259 251 N C 0.234 175.709 175.510 -0.059 0.000 1.167 251 N CA 0.167 53.194 53.050 -0.039 0.000 0.949 251 N CB 0.724 39.217 38.487 0.010 0.000 1.212 251 N HN 0.807 nan 8.380 nan 0.000 0.493 252 S N 0.824 116.502 115.700 -0.036 0.000 3.578 252 S HA -0.171 4.298 4.470 -0.001 0.000 0.449 252 S C 1.185 175.734 174.600 -0.084 0.000 0.853 252 S CA -0.081 58.111 58.200 -0.015 0.000 1.348 252 S CB -1.099 62.112 63.200 0.017 0.000 0.907 252 S HN 0.575 nan 8.310 nan 0.000 0.627 253 L N 2.168 123.287 121.223 -0.172 0.000 1.963 253 L HA -0.146 4.193 4.340 -0.001 0.000 0.220 253 L C 1.868 178.527 176.870 -0.352 0.000 1.076 253 L CA 2.249 56.882 54.840 -0.345 0.000 0.772 253 L CB -0.745 41.000 42.059 -0.522 0.000 0.892 253 L HN 0.691 nan 8.230 nan 0.000 0.435 254 Y N -0.471 119.751 120.300 -0.131 0.000 2.114 254 Y HA -0.144 4.405 4.550 -0.001 0.000 0.284 254 Y C -0.089 175.746 175.900 -0.108 0.000 1.143 254 Y CA 1.714 59.694 58.100 -0.199 0.000 1.135 254 Y CB -2.068 36.184 38.460 -0.346 0.000 0.980 254 Y HN 0.269 nan 8.280 nan 0.000 0.499 255 P HA -0.281 nan 4.420 nan 0.000 0.216 255 P C 1.406 178.755 177.300 0.082 0.000 1.154 255 P CA 2.480 65.650 63.100 0.116 0.000 0.865 255 P CB -0.179 31.601 31.700 0.133 0.000 0.789 256 A N -0.482 122.346 122.820 0.014 0.000 1.883 256 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 256 A C 2.236 179.818 177.584 -0.003 0.000 1.186 256 A CA 1.780 53.814 52.037 -0.005 0.000 0.624 256 A CB -1.375 17.573 19.000 -0.086 0.000 0.822 256 A HN 0.124 nan 8.150 nan 0.000 0.444 257 Q N -0.455 119.307 119.800 -0.064 0.000 2.050 257 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 257 Q C 2.153 178.104 176.000 -0.082 0.000 0.980 257 Q CA 1.777 57.523 55.803 -0.095 0.000 0.840 257 Q CB -0.653 28.062 28.738 -0.038 0.000 0.898 257 Q HN 0.793 nan 8.270 nan 0.000 0.424 258 M N -0.985 118.563 119.600 -0.086 0.000 2.267 258 M HA -0.183 4.297 4.480 -0.001 0.000 0.263 258 M C 1.809 178.152 176.300 0.072 0.000 1.063 258 M CA 1.287 56.463 55.300 -0.206 0.000 1.090 258 M CB -0.321 31.968 32.600 -0.519 0.000 1.392 258 M HN 0.133 nan 8.290 nan 0.000 0.422 259 Y N 0.061 120.371 120.300 0.016 0.000 2.420 259 Y HA -0.130 4.420 4.550 -0.001 0.000 0.292 259 Y C 2.233 178.157 175.900 0.040 0.000 1.119 259 Y CA 1.485 59.635 58.100 0.083 0.000 1.229 259 Y CB 0.429 38.932 38.460 0.072 0.000 1.026 259 Y HN 0.283 nan 8.280 nan 0.000 0.554 260 S N -1.918 113.810 115.700 0.047 0.000 2.820 260 S HA 0.342 4.812 4.470 -0.001 0.000 0.265 260 S C 0.026 174.508 174.600 -0.197 0.000 1.043 260 S CA -0.702 57.468 58.200 -0.051 0.000 1.245 260 S CB 0.187 63.409 63.200 0.037 0.000 1.187 260 S HN -0.055 nan 8.310 nan 0.000 0.673 261 R N 1.352 121.659 120.500 -0.321 0.000 2.531 261 R HA 0.391 4.730 4.340 -0.001 0.000 0.273 261 R C -0.451 175.660 176.300 -0.315 0.000 1.070 261 R CA -0.826 54.875 56.100 -0.665 0.000 1.112 261 R CB 0.512 30.037 30.300 -1.291 0.000 1.049 261 R HN 0.366 nan 8.270 nan 0.000 0.508 262 L N 3.342 124.439 121.223 -0.211 0.000 2.485 262 L HA 0.178 4.517 4.340 -0.001 0.000 0.279 262 L C -0.827 176.155 176.870 0.187 0.000 1.124 262 L CA 0.621 55.500 54.840 0.065 0.000 0.888 262 L CB -0.160 41.992 42.059 0.155 0.000 1.217 262 L HN 0.365 nan 8.230 nan 0.000 0.464 263 L N 7.292 128.594 121.223 0.132 0.000 2.334 263 L HA 0.643 4.982 4.340 -0.001 0.000 0.273 263 L C -2.062 174.859 176.870 0.084 0.000 1.013 263 L CA -1.992 52.926 54.840 0.129 0.000 0.816 263 L CB 1.738 43.933 42.059 0.226 0.000 1.278 263 L HN 0.425 nan 8.230 nan 0.000 0.431 264 P HA 0.270 nan 4.420 nan 0.000 0.274 264 P C -1.722 175.779 177.300 0.335 0.000 1.256 264 P CA -0.021 63.055 63.100 -0.039 0.000 0.795 264 P CB 0.617 32.050 31.700 -0.446 0.000 1.038 265 Y N -3.274 117.172 120.300 0.243 0.000 2.765 265 Y HA 0.514 5.064 4.550 -0.001 0.000 0.350 265 Y C -0.276 175.708 175.900 0.140 0.000 1.196 265 Y CA -0.432 57.734 58.100 0.110 0.000 1.119 265 Y CB 0.105 38.527 38.460 -0.063 0.000 1.368 265 Y HN 0.885 nan 8.280 nan 0.000 0.463 266 G N 1.453 110.271 108.800 0.031 0.000 2.627 266 G HA2 0.069 4.028 3.960 -0.001 0.000 0.214 266 G HA3 0.069 4.028 3.960 -0.001 0.000 0.214 266 G C -1.264 173.755 174.900 0.199 0.000 1.331 266 G CA -0.158 44.957 45.100 0.025 0.000 0.891 266 G HN 1.050 nan 8.290 nan 0.000 0.539 267 E N 1.135 121.418 120.200 0.138 0.000 2.194 267 E HA 0.611 4.961 4.350 -0.001 0.000 0.284 267 E C -1.817 174.851 176.600 0.113 0.000 1.035 267 E CA -1.367 55.125 56.400 0.153 0.000 0.836 267 E CB 0.851 30.615 29.700 0.107 0.000 1.070 267 E HN 0.326 nan 8.360 nan 0.000 0.401 268 P HA 0.153 nan 4.420 nan 0.000 0.271 268 P C -0.652 176.560 177.300 -0.147 0.000 1.233 268 P CA 0.236 63.181 63.100 -0.259 0.000 0.789 268 P CB 0.500 31.944 31.700 -0.428 0.000 0.951 269 I N 1.041 121.492 120.570 -0.198 0.000 2.468 269 I HA 0.164 4.334 4.170 -0.001 0.000 0.284 269 I C -0.208 175.869 176.117 -0.067 0.000 1.038 269 I CA -1.023 60.191 61.300 -0.145 0.000 1.083 269 I CB 1.689 39.512 38.000 -0.294 0.000 1.223 269 I HN -0.039 nan 8.210 nan 0.000 0.443 270 V N 6.662 126.536 119.914 -0.065 0.000 2.963 270 V HA 0.249 4.368 4.120 -0.001 0.000 0.306 270 V C -0.186 175.941 176.094 0.055 0.000 1.077 270 V CA 0.191 62.444 62.300 -0.077 0.000 1.124 270 V CB 0.539 32.327 31.823 -0.058 0.000 0.987 270 V HN 0.609 nan 8.190 nan 0.000 0.487 271 F N 0.196 120.165 119.950 0.032 0.000 2.668 271 F HA 0.776 5.302 4.527 -0.001 0.000 0.309 271 F C -0.822 175.011 175.800 0.055 0.000 1.117 271 F CA -1.302 56.713 58.000 0.026 0.000 0.951 271 F CB 1.369 40.386 39.000 0.028 0.000 1.323 271 F HN 0.312 nan 8.300 nan 0.000 0.451 272 E N 1.109 121.517 120.200 0.346 0.000 2.214 272 E HA 0.564 4.914 4.350 -0.001 0.000 0.274 272 E C 0.603 177.380 176.600 0.295 0.000 0.977 272 E CA 0.352 56.890 56.400 0.230 0.000 0.827 272 E CB 1.407 31.183 29.700 0.127 0.000 1.130 272 E HN 1.132 nan 8.360 nan 0.000 0.394 273 G N 3.343 112.283 108.800 0.234 0.000 2.556 273 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.283 273 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.283 273 G C -0.041 175.049 174.900 0.316 0.000 1.177 273 G CA 0.504 45.738 45.100 0.224 0.000 0.978 273 G HN 0.517 nan 8.290 nan 0.000 0.554 274 K N 0.248 120.719 120.400 0.118 0.000 2.258 274 K HA 0.491 4.810 4.320 -0.001 0.000 0.284 274 K C 0.311 176.804 176.600 -0.178 0.000 1.051 274 K CA -0.714 55.516 56.287 -0.096 0.000 0.923 274 K CB 0.517 32.661 32.500 -0.593 0.000 1.046 274 K HN 0.667 nan 8.250 nan 0.000 0.474 275 Y N 3.585 123.665 120.300 -0.368 0.000 2.805 275 Y HA 0.057 4.606 4.550 -0.001 0.000 0.337 275 Y C -0.928 174.611 175.900 -0.601 0.000 1.252 275 Y CA 0.277 57.791 58.100 -0.975 0.000 1.515 275 Y CB 0.583 38.377 38.460 -1.111 0.000 1.305 275 Y HN 0.233 nan 8.280 nan 0.000 0.600 276 V N 7.963 127.058 119.914 -1.365 0.000 2.409 276 V HA 0.031 4.151 4.120 -0.001 0.000 0.291 276 V C -0.426 174.975 176.094 -1.156 0.000 1.020 276 V CA -1.424 60.328 62.300 -0.913 0.000 0.848 276 V CB 1.181 32.678 31.823 -0.543 0.000 0.990 276 V HN 0.973 nan 8.190 nan 0.000 0.430 277 W N 5.740 126.561 121.300 -0.798 0.000 2.551 277 W HA -0.041 4.618 4.660 -0.001 0.000 0.336 277 W C -0.623 175.709 176.519 -0.311 0.000 1.158 277 W CA 0.775 57.864 57.345 -0.427 0.000 1.258 277 W CB 0.445 29.817 29.460 -0.147 0.000 1.157 277 W HN 0.703 nan 8.180 nan 0.000 0.562 278 D N 5.495 125.269 120.400 -1.044 0.000 2.476 278 D HA 0.082 4.721 4.640 -0.001 0.000 0.251 278 D C 0.875 176.572 176.300 -1.006 0.000 1.291 278 D CA -0.265 53.247 54.000 -0.812 0.000 0.939 278 D CB 0.903 41.485 40.800 -0.362 0.000 1.221 278 D HN 0.575 nan 8.370 nan 0.000 0.567 279 E N 1.665 121.288 120.200 -0.961 0.000 2.147 279 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 279 E C 0.482 176.926 176.600 -0.261 0.000 1.005 279 E CA 1.161 57.232 56.400 -0.548 0.000 0.810 279 E CB 0.290 29.899 29.700 -0.153 0.000 0.736 279 E HN 0.475 nan 8.360 nan 0.000 0.460 280 D N -0.735 119.575 120.400 -0.149 0.000 2.347 280 D HA -0.042 4.597 4.640 -0.001 0.000 0.213 280 D C -0.122 176.028 176.300 -0.250 0.000 0.985 280 D CA 0.769 54.712 54.000 -0.096 0.000 0.879 280 D CB 0.274 41.091 40.800 0.030 0.000 0.919 280 D HN 0.239 nan 8.370 nan 0.000 0.526 281 Y N -0.803 119.404 120.300 -0.154 0.000 2.490 281 Y HA 0.261 4.810 4.550 -0.001 0.000 0.346 281 Y C -1.837 174.059 175.900 -0.006 0.000 1.023 281 Y CA -1.811 56.262 58.100 -0.045 0.000 1.142 281 Y CB 1.742 40.204 38.460 0.002 0.000 1.126 281 Y HN -0.163 nan 8.280 nan 0.000 0.647 282 P HA -0.104 nan 4.420 nan 0.000 0.217 282 P C -0.009 177.479 177.300 0.313 0.000 1.150 282 P CA 1.634 64.837 63.100 0.171 0.000 0.832 282 P CB 0.451 32.287 31.700 0.226 0.000 0.787 283 L N -0.649 120.679 121.223 0.176 0.000 2.360 283 L HA 0.421 4.760 4.340 -0.001 0.000 0.271 283 L C 0.682 177.735 176.870 0.307 0.000 1.057 283 L CA -0.717 54.185 54.840 0.103 0.000 0.803 283 L CB 0.827 42.627 42.059 -0.431 0.000 1.207 283 L HN 0.199 nan 8.230 nan 0.000 0.445 284 H N 1.341 120.546 119.070 0.226 0.000 2.967 284 H HA 0.528 5.084 4.556 -0.001 0.000 0.318 284 H C -1.807 173.787 175.328 0.444 0.000 1.375 284 H CA -0.969 55.288 56.048 0.349 0.000 1.132 284 H CB 1.607 31.248 29.762 -0.201 0.000 1.848 284 H HN 0.459 nan 8.280 nan 0.000 0.524 285 I N 1.971 122.776 120.570 0.392 0.000 2.418 285 I HA 0.161 4.331 4.170 -0.001 0.000 0.287 285 I C -0.586 175.732 176.117 0.335 0.000 1.008 285 I CA -0.637 60.814 61.300 0.252 0.000 1.104 285 I CB 2.062 40.302 38.000 0.401 0.000 1.264 285 I HN 0.449 nan 8.210 nan 0.000 0.438 286 Q N 5.109 125.052 119.800 0.238 0.000 2.307 286 Q HA 0.267 4.606 4.340 -0.001 0.000 0.262 286 Q C -0.804 175.209 176.000 0.021 0.000 0.961 286 Q CA -0.492 55.486 55.803 0.292 0.000 0.882 286 Q CB 1.000 30.009 28.738 0.450 0.000 1.264 286 Q HN 0.518 nan 8.270 nan 0.000 0.446 287 H N 4.685 123.529 119.070 -0.377 0.000 2.723 287 H HA 0.455 5.010 4.556 -0.001 0.000 0.294 287 H C -1.280 173.771 175.328 -0.461 0.000 1.079 287 H CA -0.308 55.168 56.048 -0.952 0.000 1.411 287 H CB 0.046 28.850 29.762 -1.597 0.000 1.439 287 H HN 0.750 nan 8.280 nan 0.000 0.474 288 I N 4.994 125.206 120.570 -0.597 0.000 2.828 288 I HA 0.508 4.678 4.170 -0.001 0.000 0.302 288 I C -1.092 174.729 176.117 -0.493 0.000 1.101 288 I CA -1.098 59.900 61.300 -0.504 0.000 1.031 288 I CB 1.438 39.220 38.000 -0.363 0.000 1.231 288 I HN 0.603 nan 8.210 nan 0.000 0.427 289 R N 5.614 125.862 120.500 -0.420 0.000 2.513 289 R HA 0.684 5.023 4.340 -0.001 0.000 0.301 289 R C -1.304 174.869 176.300 -0.213 0.000 0.968 289 R CA -0.453 55.479 56.100 -0.281 0.000 0.872 289 R CB 1.702 31.854 30.300 -0.247 0.000 1.177 289 R HN 0.869 nan 8.270 nan 0.000 0.444 290 C N -0.672 118.551 119.300 -0.128 0.000 3.253 290 C HA 0.543 5.003 4.460 -0.001 0.000 0.362 290 C C -1.140 173.833 174.990 -0.029 0.000 1.487 290 C CA -1.043 57.929 59.018 -0.076 0.000 1.179 290 C CB 1.479 29.166 27.740 -0.089 0.000 1.660 290 C HN 0.805 nan 8.230 nan 0.000 0.438 291 E N -0.108 120.087 120.200 -0.008 0.000 2.263 291 E HA 0.874 5.223 4.350 -0.001 0.000 0.264 291 E C -1.334 175.282 176.600 0.027 0.000 0.923 291 E CA -0.337 56.002 56.400 -0.102 0.000 0.802 291 E CB 2.255 31.928 29.700 -0.044 0.000 1.228 291 E HN 0.672 nan 8.360 nan 0.000 0.417 292 F N -1.302 118.676 119.950 0.046 0.000 2.693 292 F HA 0.593 5.119 4.527 -0.001 0.000 0.309 292 F C -1.164 174.750 175.800 0.190 0.000 1.129 292 F CA -1.084 56.952 58.000 0.060 0.000 0.948 292 F CB 1.328 40.235 39.000 -0.154 0.000 1.315 292 F HN 0.073 nan 8.300 nan 0.000 0.447 293 E N 2.315 122.830 120.200 0.526 0.000 2.246 293 E HA 0.313 4.663 4.350 -0.001 0.000 0.266 293 E C -1.440 175.409 176.600 0.415 0.000 0.880 293 E CA -0.896 55.766 56.400 0.436 0.000 0.762 293 E CB 2.804 32.706 29.700 0.336 0.000 1.180 293 E HN 0.824 nan 8.360 nan 0.000 0.416 294 L N 3.288 124.704 121.223 0.320 0.000 2.562 294 L HA 0.053 4.392 4.340 -0.001 0.000 0.271 294 L C 0.191 177.012 176.870 -0.082 0.000 1.167 294 L CA 0.363 55.142 54.840 -0.102 0.000 0.917 294 L CB -0.097 41.898 42.059 -0.106 0.000 1.187 294 L HN 0.287 nan 8.230 nan 0.000 0.482 295 K N 3.418 123.694 120.400 -0.206 0.000 2.518 295 K HA -0.060 4.260 4.320 -0.001 0.000 0.276 295 K C 0.080 176.667 176.600 -0.022 0.000 0.974 295 K CA 0.048 56.245 56.287 -0.152 0.000 0.986 295 K CB 0.301 32.546 32.500 -0.426 0.000 0.901 295 K HN 0.580 nan 8.250 nan 0.000 0.497 296 E N 0.729 120.945 120.200 0.026 0.000 2.417 296 E HA 0.029 4.378 4.350 -0.001 0.000 0.261 296 E C 0.602 177.213 176.600 0.018 0.000 1.000 296 E CA 1.335 57.758 56.400 0.038 0.000 0.919 296 E CB 0.137 29.859 29.700 0.038 0.000 0.955 296 E HN 0.678 nan 8.360 nan 0.000 0.455 297 G N 3.253 111.997 108.800 -0.094 0.000 2.137 297 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.237 297 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.237 297 G C -0.638 173.605 174.900 -1.095 0.000 1.002 297 G CA 0.257 45.066 45.100 -0.485 0.000 0.702 297 G HN 0.418 nan 8.290 nan 0.000 0.515 298 Y N -0.902 118.986 120.300 -0.687 0.000 2.536 298 Y HA 0.677 5.227 4.550 -0.001 0.000 0.347 298 Y C 0.883 176.556 175.900 -0.378 0.000 1.000 298 Y CA -1.221 56.476 58.100 -0.671 0.000 1.051 298 Y CB 1.316 39.402 38.460 -0.623 0.000 1.259 298 Y HN 0.125 nan 8.280 nan 0.000 0.468 299 I N 4.630 125.123 120.570 -0.128 0.000 2.474 299 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 299 I C -2.290 173.680 176.117 -0.246 0.000 1.048 299 I CA -1.875 59.282 61.300 -0.238 0.000 1.383 299 I CB 0.899 38.649 38.000 -0.417 0.000 1.412 299 I HN 0.291 nan 8.210 nan 0.000 0.531 300 P HA 0.055 nan 4.420 nan 0.000 0.269 300 P C 0.301 177.514 177.300 -0.145 0.000 1.209 300 P CA 0.077 63.097 63.100 -0.133 0.000 0.776 300 P CB 0.678 32.424 31.700 0.076 0.000 0.876 301 T N -1.698 112.927 114.554 0.119 0.000 3.046 301 T HA 0.271 4.621 4.350 -0.001 0.000 0.270 301 T C 0.410 175.262 174.700 0.252 0.000 0.920 301 T CA 0.017 62.126 62.100 0.015 0.000 0.874 301 T CB -0.300 68.404 68.868 -0.273 0.000 1.214 301 T HN 0.127 nan 8.240 nan 0.000 0.536 302 I N 2.599 123.310 120.570 0.235 0.000 2.325 302 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 302 I C -0.252 175.894 176.117 0.048 0.000 1.019 302 I CA -0.569 60.704 61.300 -0.045 0.000 1.302 302 I CB 1.468 39.114 38.000 -0.590 0.000 1.401 302 I HN 0.251 nan 8.210 nan 0.000 0.485 303 Q N 7.595 127.371 119.800 -0.041 0.000 2.327 303 Q HA 0.500 4.840 4.340 -0.001 0.000 0.270 303 Q C -1.250 174.690 176.000 -0.099 0.000 1.022 303 Q CA -0.639 55.062 55.803 -0.172 0.000 0.773 303 Q CB 1.658 30.166 28.738 -0.382 0.000 1.251 303 Q HN 0.626 nan 8.270 nan 0.000 0.457 304 I N 4.568 125.092 120.570 -0.076 0.000 2.352 304 I HA 0.149 4.318 4.170 -0.001 0.000 0.290 304 I C 0.161 176.288 176.117 0.017 0.000 1.036 304 I CA -0.476 60.799 61.300 -0.042 0.000 1.336 304 I CB 0.881 38.817 38.000 -0.107 0.000 1.407 304 I HN 0.552 nan 8.210 nan 0.000 0.497 305 K N 7.004 127.421 120.400 0.028 0.000 2.510 305 K HA -0.125 4.194 4.320 -0.001 0.000 0.272 305 K C 0.225 176.864 176.600 0.066 0.000 1.025 305 K CA 0.377 56.691 56.287 0.046 0.000 1.134 305 K CB 0.129 32.660 32.500 0.051 0.000 0.827 305 K HN 0.534 nan 8.250 nan 0.000 0.485 306 R N 1.499 122.031 120.500 0.054 0.000 2.890 306 R HA -0.118 4.222 4.340 -0.001 0.000 0.271 306 R C 0.458 176.798 176.300 0.067 0.000 0.983 306 R CA 0.842 56.977 56.100 0.058 0.000 1.145 306 R CB -0.133 30.194 30.300 0.045 0.000 1.050 306 R HN 0.947 nan 8.270 nan 0.000 0.465 307 S N -1.076 114.658 115.700 0.057 0.000 3.405 307 S HA -0.244 4.226 4.470 -0.001 0.000 0.373 307 S C 0.411 175.049 174.600 0.064 0.000 0.939 307 S CA 1.500 59.727 58.200 0.046 0.000 1.295 307 S CB -0.732 62.489 63.200 0.036 0.000 0.919 307 S HN 0.905 nan 8.310 nan 0.000 0.535 308 R N 0.080 120.635 120.500 0.092 0.000 3.350 308 R HA 0.591 4.931 4.340 -0.001 0.000 0.148 308 R C 0.716 177.119 176.300 0.171 0.000 0.732 308 R CA 0.393 56.572 56.100 0.132 0.000 1.152 308 R CB 0.391 30.795 30.300 0.173 0.000 1.613 308 R HN 0.646 nan 8.270 nan 0.000 0.529 309 F N -0.388 119.531 119.950 -0.052 0.000 3.330 309 F HA 0.310 4.837 4.527 -0.001 0.000 0.337 309 F C -1.803 173.748 175.800 -0.415 0.000 1.265 309 F CA -0.498 57.363 58.000 -0.232 0.000 0.797 309 F CB 0.700 39.503 39.000 -0.328 0.000 1.780 309 F HN -0.092 nan 8.300 nan 0.000 0.472 310 Y N 1.993 122.370 120.300 0.128 0.000 2.346 310 Y HA 0.375 4.924 4.550 -0.001 0.000 0.332 310 Y C 0.060 175.986 175.900 0.043 0.000 0.985 310 Y CA -1.411 56.751 58.100 0.103 0.000 1.112 310 Y CB 1.246 39.779 38.460 0.123 0.000 1.170 310 Y HN -0.196 nan 8.280 nan 0.000 0.447 311 K N 2.442 122.937 120.400 0.157 0.000 2.397 311 K HA -0.092 4.227 4.320 -0.001 0.000 0.263 311 K C 0.663 177.318 176.600 0.092 0.000 1.143 311 K CA 0.409 56.752 56.287 0.093 0.000 1.207 311 K CB -0.060 32.499 32.500 0.099 0.000 0.804 311 K HN 0.886 nan 8.250 nan 0.000 0.494 312 G N 2.652 111.488 108.800 0.060 0.000 2.398 312 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.246 312 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.246 312 G C 0.547 175.459 174.900 0.021 0.000 1.289 312 G CA -0.204 44.922 45.100 0.042 0.000 0.869 312 G HN 0.863 nan 8.290 nan 0.000 0.543 313 N N -0.507 118.181 118.700 -0.021 0.000 2.829 313 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 313 N C -0.030 175.443 175.510 -0.061 0.000 1.090 313 N CA 1.583 54.603 53.050 -0.050 0.000 0.781 313 N CB -1.122 37.376 38.487 0.018 0.000 1.124 313 N HN 0.833 nan 8.380 nan 0.000 0.559 314 E N -0.026 120.129 120.200 -0.074 0.000 2.248 314 E HA 0.261 4.611 4.350 -0.001 0.000 0.267 314 E C -0.994 175.574 176.600 -0.053 0.000 0.877 314 E CA -0.719 55.700 56.400 0.031 0.000 0.759 314 E CB 0.729 30.502 29.700 0.121 0.000 1.182 314 E HN 0.202 nan 8.360 nan 0.000 0.418 315 Y N 3.044 123.476 120.300 0.219 0.000 2.365 315 Y HA 0.212 4.762 4.550 -0.001 0.000 0.340 315 Y C 0.320 176.364 175.900 0.239 0.000 1.016 315 Y CA -0.377 57.848 58.100 0.208 0.000 1.196 315 Y CB 0.662 39.242 38.460 0.200 0.000 1.167 315 Y HN 0.346 nan 8.280 nan 0.000 0.509 316 L N 4.418 125.843 121.223 0.337 0.000 2.416 316 L HA 0.136 4.475 4.340 -0.001 0.000 0.272 316 L C 1.172 178.338 176.870 0.493 0.000 1.161 316 L CA 0.005 55.075 54.840 0.382 0.000 0.845 316 L CB 0.705 42.995 42.059 0.386 0.000 1.119 316 L HN 0.701 nan 8.230 nan 0.000 0.464 317 K N 0.938 121.587 120.400 0.415 0.000 2.262 317 K HA 0.063 4.382 4.320 -0.001 0.000 0.200 317 K C 0.429 177.312 176.600 0.471 0.000 1.049 317 K CA 0.488 57.002 56.287 0.379 0.000 0.979 317 K CB 0.421 33.078 32.500 0.261 0.000 0.773 317 K HN 0.761 nan 8.250 nan 0.000 0.474 318 S N -1.306 114.646 115.700 0.421 0.000 2.595 318 S HA 0.096 4.565 4.470 -0.001 0.000 0.270 318 S C 0.295 174.822 174.600 -0.122 0.000 1.145 318 S CA -0.574 57.759 58.200 0.221 0.000 0.825 318 S CB 1.351 64.630 63.200 0.132 0.000 1.107 318 S HN 0.039 nan 8.310 nan 0.000 0.461 319 S N 0.387 115.655 115.700 -0.720 0.000 2.561 319 S HA 0.365 4.835 4.470 -0.001 0.000 0.225 319 S C 1.540 176.086 174.600 -0.090 0.000 0.977 319 S CA 0.299 58.114 58.200 -0.641 0.000 0.926 319 S CB -0.939 61.674 63.200 -0.979 0.000 0.769 319 S HN 2.454 nan 8.310 nan 0.000 0.533 320 G N 1.201 109.973 108.800 -0.047 0.000 2.366 320 G HA2 0.073 4.033 3.960 -0.001 0.000 0.299 320 G HA3 0.073 4.033 3.960 -0.001 0.000 0.299 320 G C 1.041 175.946 174.900 0.007 0.000 1.020 320 G CA 0.369 45.488 45.100 0.031 0.000 1.026 320 G HN 1.697 nan 8.290 nan 0.000 0.512 321 G N -1.484 107.294 108.800 -0.036 0.000 2.253 321 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.251 321 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.251 321 G C 0.249 175.120 174.900 -0.048 0.000 0.998 321 G CA 0.951 46.025 45.100 -0.042 0.000 0.621 321 G HN 0.998 nan 8.290 nan 0.000 0.524 322 E N 0.107 120.291 120.200 -0.025 0.000 2.242 322 E HA 0.601 4.951 4.350 -0.001 0.000 0.275 322 E C 0.351 176.941 176.600 -0.017 0.000 1.002 322 E CA -0.830 55.564 56.400 -0.010 0.000 0.841 322 E CB 1.497 31.222 29.700 0.042 0.000 1.109 322 E HN 0.364 nan 8.360 nan 0.000 0.394 323 I N 1.960 122.516 120.570 -0.023 0.000 2.575 323 I HA 0.190 4.359 4.170 -0.001 0.000 0.285 323 I C 0.163 176.271 176.117 -0.014 0.000 1.085 323 I CA -0.183 61.092 61.300 -0.041 0.000 1.403 323 I CB 0.939 38.914 38.000 -0.042 0.000 1.409 323 I HN 0.456 nan 8.210 nan 0.000 0.557 324 A N 5.453 128.246 122.820 -0.045 0.000 2.304 324 A HA 0.338 4.658 4.320 -0.001 0.000 0.323 324 A C -0.656 176.908 177.584 -0.034 0.000 1.195 324 A CA -0.537 51.488 52.037 -0.020 0.000 0.826 324 A CB 0.751 19.783 19.000 0.052 0.000 1.184 324 A HN 0.734 nan 8.150 nan 0.000 0.496 325 D N 3.129 123.523 120.400 -0.011 0.000 2.427 325 D HA 0.555 5.194 4.640 -0.001 0.000 0.226 325 D C -1.142 175.174 176.300 0.026 0.000 1.076 325 D CA 0.074 54.062 54.000 -0.019 0.000 0.849 325 D CB 0.566 41.406 40.800 0.065 0.000 1.052 325 D HN 0.454 nan 8.370 nan 0.000 0.515 326 L N 2.686 123.881 121.223 -0.046 0.000 2.388 326 L HA 0.546 4.886 4.340 -0.001 0.000 0.264 326 L C -1.076 175.809 176.870 0.024 0.000 0.998 326 L CA -1.042 53.819 54.840 0.036 0.000 0.817 326 L CB 2.310 44.342 42.059 -0.045 0.000 1.338 326 L HN 0.266 nan 8.230 nan 0.000 0.414 327 W N 3.596 124.953 121.300 0.094 0.000 2.318 327 W HA 0.706 5.366 4.660 -0.001 0.000 0.315 327 W C -0.954 175.584 176.519 0.032 0.000 1.033 327 W CA -0.139 57.289 57.345 0.138 0.000 1.275 327 W CB 1.184 30.768 29.460 0.206 0.000 1.250 327 W HN 0.124 nan 8.180 nan 0.000 0.421 328 L N 3.435 124.738 121.223 0.132 0.000 2.362 328 L HA 0.554 4.894 4.340 -0.001 0.000 0.271 328 L C 0.658 177.462 176.870 -0.110 0.000 1.002 328 L CA -1.156 53.673 54.840 -0.019 0.000 0.818 328 L CB 1.872 43.880 42.059 -0.086 0.000 1.298 328 L HN 0.367 nan 8.230 nan 0.000 0.420 329 S N 0.140 115.673 115.700 -0.278 0.000 2.593 329 S HA 0.055 4.525 4.470 -0.001 0.000 0.269 329 S C 1.037 175.378 174.600 -0.432 0.000 1.334 329 S CA -0.439 57.456 58.200 -0.509 0.000 1.015 329 S CB 0.711 63.223 63.200 -1.147 0.000 0.912 329 S HN 0.810 nan 8.310 nan 0.000 0.541 330 N N 1.326 119.786 118.700 -0.401 0.000 2.289 330 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 330 N C 1.423 176.793 175.510 -0.233 0.000 1.016 330 N CA 1.232 54.116 53.050 -0.277 0.000 0.872 330 N CB -0.921 37.485 38.487 -0.136 0.000 0.973 330 N HN 0.443 nan 8.380 nan 0.000 0.433 331 V N 1.937 121.609 119.914 -0.404 0.000 2.358 331 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 331 V C 2.088 177.971 176.094 -0.352 0.000 1.047 331 V CA 1.791 63.765 62.300 -0.542 0.000 1.035 331 V CB -0.544 30.664 31.823 -1.025 0.000 0.658 331 V HN 0.236 nan 8.190 nan 0.000 0.452 332 D N -0.263 119.914 120.400 -0.371 0.000 2.178 332 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 332 D C 1.961 178.144 176.300 -0.195 0.000 0.974 332 D CA 1.058 54.898 54.000 -0.266 0.000 0.841 332 D CB 0.158 40.792 40.800 -0.276 0.000 0.953 332 D HN 0.322 nan 8.370 nan 0.000 0.478 333 L N 1.323 122.445 121.223 -0.168 0.000 2.179 333 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 333 L C 1.921 178.759 176.870 -0.053 0.000 1.096 333 L CA 1.449 56.230 54.840 -0.099 0.000 0.779 333 L CB -0.243 41.793 42.059 -0.038 0.000 0.922 333 L HN -0.131 nan 8.230 nan 0.000 0.443 334 E N -0.574 119.601 120.200 -0.042 0.000 2.110 334 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 334 E C 2.258 178.865 176.600 0.012 0.000 0.988 334 E CA 1.266 57.670 56.400 0.007 0.000 0.804 334 E CB -0.201 29.511 29.700 0.019 0.000 0.745 334 E HN 0.460 nan 8.360 nan 0.000 0.458 335 L N 0.640 121.850 121.223 -0.022 0.000 2.027 335 L HA -0.175 4.165 4.340 -0.001 0.000 0.206 335 L C 2.563 179.361 176.870 -0.119 0.000 1.074 335 L CA 1.171 55.959 54.840 -0.087 0.000 0.745 335 L CB -0.178 41.772 42.059 -0.182 0.000 0.898 335 L HN 0.306 nan 8.230 nan 0.000 0.433 336 M N -0.119 119.413 119.600 -0.112 0.000 2.108 336 M HA -0.308 4.171 4.480 -0.001 0.000 0.261 336 M C 2.048 178.372 176.300 0.039 0.000 1.066 336 M CA 1.929 57.199 55.300 -0.050 0.000 1.107 336 M CB -0.095 32.374 32.600 -0.218 0.000 1.356 336 M HN 0.080 nan 8.290 nan 0.000 0.406 337 K N -0.230 120.160 120.400 -0.016 0.000 2.283 337 K HA -0.185 4.135 4.320 -0.001 0.000 0.202 337 K C 1.886 178.464 176.600 -0.037 0.000 1.048 337 K CA 1.494 57.770 56.287 -0.018 0.000 0.948 337 K CB -0.154 32.341 32.500 -0.009 0.000 0.742 337 K HN 0.562 nan 8.250 nan 0.000 0.458 338 E N 0.116 120.314 120.200 -0.004 0.000 2.250 338 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 338 E C 1.288 177.684 176.600 -0.339 0.000 0.986 338 E CA 0.584 56.946 56.400 -0.064 0.000 0.849 338 E CB 0.263 30.019 29.700 0.092 0.000 0.797 338 E HN 0.504 nan 8.360 nan 0.000 0.482 339 H N -1.775 117.045 119.070 -0.416 0.000 2.595 339 H HA 0.100 4.655 4.556 -0.001 0.000 0.265 339 H C -0.194 174.739 175.328 -0.658 0.000 0.953 339 H CA 0.107 55.750 56.048 -0.676 0.000 1.197 339 H CB 0.662 30.170 29.762 -0.424 0.000 1.438 339 H HN 0.055 nan 8.280 nan 0.000 0.531 340 Y N 0.427 120.603 120.300 -0.207 0.000 2.602 340 Y HA 0.242 4.792 4.550 -0.001 0.000 0.342 340 Y C -0.212 175.583 175.900 -0.175 0.000 1.029 340 Y CA -1.306 56.703 58.100 -0.152 0.000 1.080 340 Y CB 1.395 39.784 38.460 -0.119 0.000 1.284 340 Y HN -0.091 nan 8.280 nan 0.000 0.485 341 D N 2.372 122.798 120.400 0.045 0.000 2.233 341 D HA 0.414 5.054 4.640 -0.001 0.000 0.240 341 D C -0.871 175.232 176.300 -0.329 0.000 1.074 341 D CA -0.132 53.755 54.000 -0.188 0.000 0.838 341 D CB 1.474 42.166 40.800 -0.180 0.000 1.124 341 D HN 0.358 nan 8.370 nan 0.000 0.475 342 L N 2.658 123.619 121.223 -0.436 0.000 2.317 342 L HA 0.461 4.800 4.340 -0.001 0.000 0.281 342 L C -0.687 175.858 176.870 -0.541 0.000 1.024 342 L CA -0.867 53.774 54.840 -0.331 0.000 0.810 342 L CB 0.731 42.690 42.059 -0.166 0.000 1.240 342 L HN 0.275 nan 8.230 nan 0.000 0.427 343 Y N 1.000 121.310 120.300 0.016 0.000 2.536 343 Y HA 0.322 4.872 4.550 -0.001 0.000 0.347 343 Y C 0.251 176.132 175.900 -0.033 0.000 1.000 343 Y CA -1.263 56.834 58.100 -0.006 0.000 1.051 343 Y CB 1.528 39.984 38.460 -0.006 0.000 1.259 343 Y HN 0.601 nan 8.280 nan 0.000 0.468 344 N N -0.326 118.453 118.700 0.131 0.000 2.688 344 N HA -0.149 4.590 4.740 -0.001 0.000 0.258 344 N C -1.121 174.375 175.510 -0.025 0.000 1.016 344 N CA 0.380 53.455 53.050 0.042 0.000 0.747 344 N CB -1.423 37.081 38.487 0.029 0.000 0.895 344 N HN 0.295 nan 8.380 nan 0.000 0.543 345 V N -0.025 119.856 119.914 -0.055 0.000 2.732 345 V HA 0.257 4.376 4.120 -0.001 0.000 0.297 345 V C 0.864 176.851 176.094 -0.178 0.000 1.060 345 V CA -0.132 62.065 62.300 -0.173 0.000 1.038 345 V CB 1.927 33.608 31.823 -0.238 0.000 1.003 345 V HN 0.309 nan 8.190 nan 0.000 0.481 346 E N 2.673 122.702 120.200 -0.284 0.000 2.316 346 E HA 0.330 4.679 4.350 -0.001 0.000 0.254 346 E C -1.851 174.584 176.600 -0.274 0.000 0.902 346 E CA -0.604 55.683 56.400 -0.189 0.000 0.801 346 E CB 1.117 30.736 29.700 -0.136 0.000 1.270 346 E HN 0.662 nan 8.360 nan 0.000 0.414 347 Y N 4.868 125.135 120.300 -0.055 0.000 2.504 347 Y HA 0.183 4.732 4.550 -0.001 0.000 0.351 347 Y C 1.101 176.977 175.900 -0.041 0.000 0.988 347 Y CA -0.182 57.893 58.100 -0.042 0.000 1.239 347 Y CB 0.410 38.889 38.460 0.033 0.000 1.128 347 Y HN 0.558 nan 8.280 nan 0.000 0.525 348 I N 1.025 121.580 120.570 -0.025 0.000 2.244 348 I HA -0.104 4.066 4.170 -0.001 0.000 0.231 348 I C 0.937 177.099 176.117 0.076 0.000 1.065 348 I CA 0.864 62.155 61.300 -0.014 0.000 1.358 348 I CB -0.156 37.759 38.000 -0.142 0.000 1.130 348 I HN 0.562 nan 8.210 nan 0.000 0.411 349 S N -1.170 114.551 115.700 0.035 0.000 2.819 349 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 349 S C -0.421 174.031 174.600 -0.246 0.000 1.192 349 S CA -0.187 57.989 58.200 -0.039 0.000 0.847 349 S CB 1.893 65.081 63.200 -0.019 0.000 1.224 349 S HN 0.521 nan 8.310 nan 0.000 0.537 350 G N -0.753 107.605 108.800 -0.736 0.000 2.377 350 G HA2 0.537 4.497 3.960 -0.001 0.000 0.302 350 G HA3 0.537 4.497 3.960 -0.001 0.000 0.302 350 G C -2.482 171.792 174.900 -1.043 0.000 1.296 350 G CA -0.849 43.679 45.100 -0.953 0.000 0.834 350 G HN 0.918 nan 8.290 nan 0.000 0.491 351 L N 0.182 121.178 121.223 -0.377 0.000 2.464 351 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 351 L C -0.453 176.552 176.870 0.225 0.000 0.965 351 L CA -0.890 53.877 54.840 -0.122 0.000 0.833 351 L CB 2.535 44.493 42.059 -0.168 0.000 1.296 351 L HN 0.456 nan 8.230 nan 0.000 0.405 352 K N 2.488 123.011 120.400 0.204 0.000 2.118 352 K HA 0.801 5.120 4.320 -0.001 0.000 0.254 352 K C -1.411 175.237 176.600 0.080 0.000 0.961 352 K CA -0.559 55.938 56.287 0.350 0.000 0.876 352 K CB 1.695 34.447 32.500 0.420 0.000 1.077 352 K HN 0.155 nan 8.250 nan 0.000 0.440 353 F N 0.485 120.633 119.950 0.331 0.000 2.588 353 F HA 0.402 4.928 4.527 -0.001 0.000 0.314 353 F C 0.164 175.841 175.800 -0.206 0.000 1.069 353 F CA -1.207 56.867 58.000 0.125 0.000 0.931 353 F CB 1.290 40.294 39.000 0.007 0.000 1.260 353 F HN 0.159 nan 8.300 nan 0.000 0.465 354 K N 1.162 121.287 120.400 -0.457 0.000 2.202 354 K HA 0.787 5.106 4.320 -0.001 0.000 0.264 354 K C -0.645 175.692 176.600 -0.438 0.000 1.010 354 K CA -0.528 55.307 56.287 -0.753 0.000 0.940 354 K CB 1.078 32.925 32.500 -1.088 0.000 0.983 354 K HN 0.745 nan 8.250 nan 0.000 0.475 355 A N 0.983 123.732 122.820 -0.118 0.000 2.549 355 A HA 0.605 4.924 4.320 -0.001 0.000 0.297 355 A C -0.925 176.794 177.584 0.225 0.000 1.061 355 A CA -0.564 51.541 52.037 0.113 0.000 0.690 355 A CB 2.166 21.182 19.000 0.027 0.000 1.287 355 A HN 0.589 nan 8.150 nan 0.000 0.402 356 T N -0.960 113.727 114.554 0.221 0.000 2.841 356 T HA 0.648 4.997 4.350 -0.001 0.000 0.296 356 T C 0.349 175.083 174.700 0.057 0.000 1.166 356 T CA 0.518 62.676 62.100 0.096 0.000 1.007 356 T CB 1.558 70.417 68.868 -0.015 0.000 1.253 356 T HN 1.507 nan 8.240 nan 0.000 0.511 357 T N -1.326 113.233 114.554 0.009 0.000 3.200 357 T HA 0.381 4.731 4.350 -0.001 0.000 0.284 357 T C 1.104 175.777 174.700 -0.044 0.000 1.009 357 T CA 0.323 62.415 62.100 -0.013 0.000 0.907 357 T CB 0.120 68.964 68.868 -0.041 0.000 1.120 357 T HN 0.717 nan 8.240 nan 0.000 0.534 358 G N 0.453 109.222 108.800 -0.052 0.000 3.735 358 G HA2 0.365 4.324 3.960 -0.001 0.000 0.283 358 G HA3 0.365 4.324 3.960 -0.001 0.000 0.283 358 G C 0.938 175.798 174.900 -0.068 0.000 1.007 358 G CA -0.292 44.761 45.100 -0.079 0.000 0.821 358 G HN 0.448 nan 8.290 nan 0.000 0.505 359 L N -0.627 120.555 121.223 -0.068 0.000 2.046 359 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 359 L C 1.716 178.477 176.870 -0.182 0.000 1.077 359 L CA 1.213 55.932 54.840 -0.201 0.000 0.747 359 L CB -0.170 41.675 42.059 -0.356 0.000 0.896 359 L HN 0.255 nan 8.230 nan 0.000 0.432 360 F N -1.458 118.603 119.950 0.185 0.000 2.653 360 F HA 0.144 4.670 4.527 -0.001 0.000 0.304 360 F C 1.971 177.944 175.800 0.288 0.000 1.092 360 F CA -0.274 57.910 58.000 0.306 0.000 1.279 360 F CB -0.260 38.864 39.000 0.206 0.000 1.044 360 F HN -0.186 nan 8.300 nan 0.000 0.564 361 K N 0.703 121.224 120.400 0.202 0.000 2.032 361 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 361 K C 1.328 178.087 176.600 0.264 0.000 1.048 361 K CA 1.889 58.201 56.287 0.041 0.000 0.927 361 K CB -0.211 32.172 32.500 -0.196 0.000 0.712 361 K HN 0.230 nan 8.250 nan 0.000 0.441 362 D N 0.367 120.917 120.400 0.250 0.000 2.097 362 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 362 D C 1.780 178.290 176.300 0.349 0.000 0.989 362 D CA 0.916 55.060 54.000 0.241 0.000 0.827 362 D CB -0.395 40.514 40.800 0.180 0.000 0.966 362 D HN 0.069 nan 8.370 nan 0.000 0.456 363 F N 1.734 121.920 119.950 0.393 0.000 2.065 363 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 363 F C 2.283 178.412 175.800 0.549 0.000 1.112 363 F CA 1.356 59.684 58.000 0.546 0.000 1.212 363 F CB -0.366 39.070 39.000 0.726 0.000 0.975 363 F HN -0.139 nan 8.300 nan 0.000 0.476 364 I N -0.053 120.847 120.570 0.549 0.000 2.394 364 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 364 I C 1.904 178.192 176.117 0.286 0.000 1.136 364 I CA 1.241 62.795 61.300 0.423 0.000 1.425 364 I CB -0.559 37.808 38.000 0.612 0.000 1.079 364 I HN 0.119 nan 8.210 nan 0.000 0.425 365 D N 0.904 121.488 120.400 0.306 0.000 2.149 365 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 365 D C 2.038 178.395 176.300 0.096 0.000 0.972 365 D CA 1.006 55.126 54.000 0.200 0.000 0.835 365 D CB -0.133 40.788 40.800 0.200 0.000 0.966 365 D HN 0.303 nan 8.370 nan 0.000 0.476 366 K N 0.108 120.515 120.400 0.012 0.000 1.973 366 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 366 K C 2.153 178.598 176.600 -0.258 0.000 1.047 366 K CA 1.273 57.450 56.287 -0.184 0.000 0.937 366 K CB -0.298 31.994 32.500 -0.347 0.000 0.721 366 K HN 0.113 nan 8.250 nan 0.000 0.440 367 W N 0.998 122.232 121.300 -0.110 0.000 2.425 367 W HA -0.084 4.576 4.660 -0.001 0.000 0.277 367 W C 2.346 178.839 176.519 -0.042 0.000 1.231 367 W CA 1.166 58.439 57.345 -0.120 0.000 1.248 367 W CB -0.384 28.898 29.460 -0.297 0.000 1.117 367 W HN 0.201 nan 8.180 nan 0.000 0.568 368 T N -0.515 114.134 114.554 0.158 0.000 2.737 368 T HA -0.290 4.059 4.350 -0.001 0.000 0.265 368 T C 1.380 176.120 174.700 0.067 0.000 1.038 368 T CA 1.547 63.708 62.100 0.102 0.000 1.144 368 T CB -0.815 68.098 68.868 0.074 0.000 0.866 368 T HN 0.166 nan 8.240 nan 0.000 0.434 369 Y N 1.885 122.164 120.300 -0.035 0.000 2.081 369 Y HA -0.204 4.345 4.550 -0.001 0.000 0.280 369 Y C 2.027 177.888 175.900 -0.065 0.000 1.163 369 Y CA 1.131 59.196 58.100 -0.058 0.000 1.135 369 Y CB -0.613 37.796 38.460 -0.085 0.000 0.970 369 Y HN 0.189 nan 8.280 nan 0.000 0.498 370 I N 0.328 120.835 120.570 -0.104 0.000 2.163 370 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 370 I C 2.644 178.676 176.117 -0.142 0.000 1.085 370 I CA 1.752 62.948 61.300 -0.173 0.000 1.347 370 I CB -0.571 37.363 38.000 -0.110 0.000 1.044 370 I HN 0.167 nan 8.210 nan 0.000 0.408 371 K N 0.763 121.142 120.400 -0.036 0.000 2.152 371 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 371 K C 1.928 178.472 176.600 -0.093 0.000 1.048 371 K CA 1.905 58.175 56.287 -0.028 0.000 0.933 371 K CB -0.223 32.294 32.500 0.028 0.000 0.721 371 K HN 0.281 nan 8.250 nan 0.000 0.447 372 T N -0.057 114.409 114.554 -0.146 0.000 2.896 372 T HA -0.065 4.285 4.350 -0.001 0.000 0.263 372 T C 1.407 175.972 174.700 -0.225 0.000 1.050 372 T CA 1.719 63.718 62.100 -0.167 0.000 1.140 372 T CB -0.081 68.690 68.868 -0.161 0.000 0.877 372 T HN 0.505 nan 8.240 nan 0.000 0.457 373 T N -0.404 113.936 114.554 -0.358 0.000 3.223 373 T HA 0.459 4.809 4.350 -0.001 0.000 0.259 373 T C 0.275 174.843 174.700 -0.220 0.000 1.015 373 T CA -0.507 61.393 62.100 -0.334 0.000 0.908 373 T CB 0.087 68.618 68.868 -0.562 0.000 1.054 373 T HN -0.005 nan 8.240 nan 0.000 0.567 374 S N 0.683 116.282 115.700 -0.168 0.000 2.632 374 S HA 0.764 5.234 4.470 -0.001 0.000 0.289 374 S C -1.070 173.471 174.600 -0.099 0.000 1.115 374 S CA -0.844 57.286 58.200 -0.116 0.000 0.889 374 S CB 2.158 65.301 63.200 -0.096 0.000 1.116 374 S HN 0.299 nan 8.310 nan 0.000 0.486 375 E N -0.089 120.058 120.200 -0.088 0.000 2.416 375 E HA 0.663 5.013 4.350 -0.001 0.000 0.273 375 E C 0.585 177.122 176.600 -0.105 0.000 0.935 375 E CA 0.044 56.391 56.400 -0.089 0.000 0.784 375 E CB 1.533 31.192 29.700 -0.069 0.000 1.301 375 E HN 0.844 nan 8.360 nan 0.000 0.454 376 G N 1.551 110.279 108.800 -0.121 0.000 2.611 376 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.301 376 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.301 376 G C 1.050 175.779 174.900 -0.285 0.000 1.233 376 G CA 1.646 46.655 45.100 -0.151 0.000 0.993 376 G HN 0.785 nan 8.290 nan 0.000 0.553 377 A N -0.655 122.016 122.820 -0.248 0.000 1.859 377 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 377 A C 2.580 179.960 177.584 -0.340 0.000 1.198 377 A CA 3.318 55.113 52.037 -0.403 0.000 0.629 377 A CB -0.530 18.504 19.000 0.056 0.000 0.830 377 A HN 1.009 nan 8.150 nan 0.000 0.446 378 I N 0.019 120.506 120.570 -0.139 0.000 2.194 378 I HA -0.282 3.887 4.170 -0.001 0.000 0.246 378 I C 2.389 178.456 176.117 -0.084 0.000 1.093 378 I CA 2.196 63.458 61.300 -0.063 0.000 1.355 378 I CB -1.321 36.663 38.000 -0.025 0.000 1.046 378 I HN 0.485 nan 8.210 nan 0.000 0.413 379 K N 0.548 120.863 120.400 -0.143 0.000 2.002 379 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 379 K C 2.214 178.720 176.600 -0.157 0.000 1.048 379 K CA 1.400 57.612 56.287 -0.125 0.000 0.930 379 K CB 0.050 32.467 32.500 -0.140 0.000 0.714 379 K HN 0.250 nan 8.250 nan 0.000 0.438 380 Q N 0.782 120.386 119.800 -0.328 0.000 2.045 380 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 380 Q C 2.315 178.188 176.000 -0.211 0.000 0.991 380 Q CA 1.502 57.078 55.803 -0.379 0.000 0.851 380 Q CB -0.535 27.686 28.738 -0.860 0.000 0.911 380 Q HN 0.410 nan 8.270 nan 0.000 0.418 381 L N 0.197 121.294 121.223 -0.210 0.000 2.079 381 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 381 L C 2.460 179.314 176.870 -0.026 0.000 1.081 381 L CA 1.128 55.941 54.840 -0.044 0.000 0.752 381 L CB -0.703 41.362 42.059 0.012 0.000 0.896 381 L HN 0.163 nan 8.230 nan 0.000 0.433 382 A N 0.125 122.974 122.820 0.047 0.000 1.898 382 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 382 A C 2.334 179.958 177.584 0.066 0.000 1.181 382 A CA 1.532 53.673 52.037 0.173 0.000 0.620 382 A CB -0.307 18.855 19.000 0.269 0.000 0.819 382 A HN 0.306 nan 8.150 nan 0.000 0.442 383 K N -0.937 119.488 120.400 0.041 0.000 2.097 383 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 383 K C 1.859 178.501 176.600 0.071 0.000 1.049 383 K CA 1.261 57.584 56.287 0.059 0.000 0.933 383 K CB -0.335 32.192 32.500 0.046 0.000 0.717 383 K HN 0.365 nan 8.250 nan 0.000 0.442 384 L N 0.951 122.208 121.223 0.056 0.000 2.083 384 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 384 L C 2.150 179.024 176.870 0.006 0.000 1.083 384 L CA 1.556 56.445 54.840 0.082 0.000 0.752 384 L CB -0.243 41.885 42.059 0.115 0.000 0.899 384 L HN 0.181 nan 8.230 nan 0.000 0.433 385 M N -1.238 118.286 119.600 -0.127 0.000 2.086 385 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 385 M C 2.317 178.623 176.300 0.010 0.000 1.067 385 M CA 1.754 56.901 55.300 -0.255 0.000 1.116 385 M CB -0.999 31.002 32.600 -0.998 0.000 1.348 385 M HN 0.268 nan 8.290 nan 0.000 0.407 386 L N 0.088 121.334 121.223 0.039 0.000 2.046 386 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 386 L C 1.848 178.857 176.870 0.230 0.000 1.077 386 L CA 1.024 55.990 54.840 0.211 0.000 0.747 386 L CB -0.756 41.406 42.059 0.171 0.000 0.896 386 L HN 0.343 nan 8.230 nan 0.000 0.432 387 N N -1.030 117.775 118.700 0.175 0.000 2.463 387 N HA -0.038 4.701 4.740 -0.001 0.000 0.181 387 N C 1.462 177.070 175.510 0.162 0.000 1.078 387 N CA 0.582 53.754 53.050 0.202 0.000 0.902 387 N CB 0.313 38.914 38.487 0.190 0.000 0.970 387 N HN 0.158 nan 8.380 nan 0.000 0.451 388 S N 0.459 116.218 115.700 0.098 0.000 2.540 388 S HA 0.132 4.601 4.470 -0.001 0.000 0.218 388 S C 1.590 176.172 174.600 -0.030 0.000 0.977 388 S CA -0.361 57.845 58.200 0.009 0.000 0.918 388 S CB 0.406 63.606 63.200 0.001 0.000 0.806 388 S HN 0.133 nan 8.310 nan 0.000 0.496 389 L N 1.826 123.073 121.223 0.040 0.000 2.095 389 L HA 0.040 4.379 4.340 -0.001 0.000 0.204 389 L C 2.090 178.998 176.870 0.064 0.000 1.080 389 L CA 1.606 56.441 54.840 -0.009 0.000 0.759 389 L CB -0.944 41.081 42.059 -0.056 0.000 0.914 389 L HN 0.456 nan 8.230 nan 0.000 0.439 390 Y N -0.261 120.042 120.300 0.004 0.000 2.128 390 Y HA -0.047 4.503 4.550 -0.001 0.000 0.284 390 Y C 2.189 178.143 175.900 0.091 0.000 1.154 390 Y CA 1.519 59.640 58.100 0.035 0.000 1.149 390 Y CB -1.550 36.827 38.460 -0.138 0.000 0.976 390 Y HN 0.077 nan 8.280 nan 0.000 0.505 391 G N 1.292 109.568 108.800 -0.873 0.000 2.469 391 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 391 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 391 G C 1.717 176.456 174.900 -0.268 0.000 1.136 391 G CA 1.020 45.692 45.100 -0.714 0.000 0.759 391 G HN 0.288 nan 8.290 nan 0.000 0.562 392 K N -0.011 120.259 120.400 -0.217 0.000 2.211 392 K HA -0.049 4.270 4.320 -0.001 0.000 0.204 392 K C 2.095 178.556 176.600 -0.232 0.000 1.047 392 K CA 0.738 56.886 56.287 -0.231 0.000 0.935 392 K CB -0.424 31.894 32.500 -0.302 0.000 0.728 392 K HN 0.470 nan 8.250 nan 0.000 0.452 393 F N 0.737 120.646 119.950 -0.069 0.000 2.163 393 F HA -0.023 4.503 4.527 -0.001 0.000 0.297 393 F C 1.645 177.398 175.800 -0.080 0.000 1.094 393 F CA 0.653 58.632 58.000 -0.035 0.000 1.290 393 F CB -0.407 38.587 39.000 -0.010 0.000 1.017 393 F HN -0.138 nan 8.300 nan 0.000 0.483 394 A N 0.516 123.371 122.820 0.059 0.000 2.900 394 A HA 0.179 4.498 4.320 -0.001 0.000 0.246 394 A C 0.934 178.373 177.584 -0.241 0.000 1.725 394 A CA 0.093 52.013 52.037 -0.195 0.000 1.400 394 A CB -1.257 17.513 19.000 -0.384 0.000 0.973 394 A HN 0.177 nan 8.150 nan 0.000 0.635 395 S N 0.974 116.591 115.700 -0.138 0.000 2.553 395 S HA 0.017 4.487 4.470 -0.001 0.000 0.271 395 S C 0.198 174.706 174.600 -0.154 0.000 1.362 395 S CA -0.052 58.073 58.200 -0.125 0.000 1.010 395 S CB 0.013 63.169 63.200 -0.074 0.000 0.865 395 S HN 0.655 nan 8.310 nan 0.000 0.543 396 N N 4.041 122.667 118.700 -0.124 0.000 2.706 396 N HA 0.284 5.024 4.740 -0.001 0.000 0.240 396 N C -2.197 173.259 175.510 -0.091 0.000 1.039 396 N CA -1.345 51.637 53.050 -0.114 0.000 0.888 396 N CB 1.157 39.583 38.487 -0.102 0.000 1.128 396 N HN 0.359 nan 8.380 nan 0.000 0.512 397 P HA -0.173 nan 4.420 nan 0.000 0.216 397 P C 0.067 177.331 177.300 -0.060 0.000 1.157 397 P CA 1.609 64.668 63.100 -0.069 0.000 0.880 397 P CB 0.199 31.854 31.700 -0.075 0.000 0.791 398 D N -0.210 120.154 120.400 -0.061 0.000 2.441 398 D HA 0.020 4.659 4.640 -0.001 0.000 0.221 398 D C -0.549 175.714 176.300 -0.061 0.000 1.156 398 D CA -0.349 53.619 54.000 -0.053 0.000 0.896 398 D CB 0.080 40.852 40.800 -0.046 0.000 1.028 398 D HN -0.160 nan 8.370 nan 0.000 0.509 399 V N 4.229 124.106 119.914 -0.061 0.000 2.153 399 V HA 0.142 4.262 4.120 -0.001 0.000 0.250 399 V C 0.414 176.470 176.094 -0.062 0.000 1.334 399 V CA 0.006 62.260 62.300 -0.076 0.000 1.249 399 V CB -0.059 31.714 31.823 -0.083 0.000 1.371 399 V HN 0.533 nan 8.190 nan 0.000 0.498 400 T N 3.310 117.826 114.554 -0.063 0.000 2.809 400 T HA 0.674 5.023 4.350 -0.001 0.000 0.296 400 T C 0.478 175.134 174.700 -0.072 0.000 1.015 400 T CA -0.245 61.821 62.100 -0.057 0.000 0.954 400 T CB 1.399 70.239 68.868 -0.046 0.000 0.950 400 T HN 0.699 nan 8.240 nan 0.000 0.450 401 G N 2.058 110.810 108.800 -0.082 0.000 3.015 401 G HA2 0.629 4.588 3.960 -0.001 0.000 0.281 401 G HA3 0.629 4.588 3.960 -0.001 0.000 0.281 401 G C -0.645 174.180 174.900 -0.125 0.000 1.386 401 G CA -0.978 44.058 45.100 -0.107 0.000 0.959 401 G HN 0.555 nan 8.290 nan 0.000 0.522 402 K N -1.465 118.839 120.400 -0.160 0.000 2.229 402 K HA 0.383 4.703 4.320 -0.001 0.000 0.250 402 K C -0.668 175.824 176.600 -0.181 0.000 1.016 402 K CA 0.147 56.341 56.287 -0.155 0.000 0.866 402 K CB 0.629 32.987 32.500 -0.235 0.000 1.028 402 K HN 0.151 nan 8.250 nan 0.000 0.514 403 V N 2.103 121.917 119.914 -0.167 0.000 2.777 403 V HA 0.254 4.374 4.120 -0.001 0.000 0.306 403 V C -2.349 173.617 176.094 -0.213 0.000 1.112 403 V CA -1.607 60.439 62.300 -0.424 0.000 0.917 403 V CB 1.811 33.232 31.823 -0.670 0.000 1.018 403 V HN 0.776 nan 8.190 nan 0.000 0.426 404 P HA 0.607 nan 4.420 nan 0.000 0.278 404 P C -1.784 175.464 177.300 -0.086 0.000 1.258 404 P CA -0.247 62.722 63.100 -0.219 0.000 0.811 404 P CB 1.504 33.194 31.700 -0.018 0.000 1.063 405 Y N -2.608 117.588 120.300 -0.173 0.000 2.661 405 Y HA 0.349 4.898 4.550 -0.001 0.000 0.339 405 Y C -1.745 174.091 175.900 -0.108 0.000 1.186 405 Y CA -1.308 56.739 58.100 -0.089 0.000 1.137 405 Y CB -0.169 38.230 38.460 -0.101 0.000 1.354 405 Y HN 0.106 nan 8.280 nan 0.000 0.469 406 L N 4.102 125.413 121.223 0.146 0.000 2.530 406 L HA 0.240 4.580 4.340 -0.001 0.000 0.273 406 L C 0.468 177.423 176.870 0.143 0.000 1.141 406 L CA 0.045 54.916 54.840 0.052 0.000 0.905 406 L CB 0.415 42.514 42.059 0.067 0.000 1.202 406 L HN 0.654 nan 8.230 nan 0.000 0.473 407 K N 3.678 124.059 120.400 -0.031 0.000 2.218 407 K HA 0.110 4.429 4.320 -0.001 0.000 0.276 407 K C 0.036 176.668 176.600 0.052 0.000 1.022 407 K CA -0.576 55.748 56.287 0.061 0.000 0.946 407 K CB 0.652 33.095 32.500 -0.095 0.000 1.000 407 K HN 0.467 nan 8.250 nan 0.000 0.468 408 E N 3.096 123.343 120.200 0.079 0.000 2.030 408 E HA -0.155 4.195 4.350 -0.001 0.000 0.267 408 E C -0.136 176.476 176.600 0.019 0.000 1.172 408 E CA 0.210 56.635 56.400 0.041 0.000 1.080 408 E CB -0.135 29.588 29.700 0.039 0.000 1.080 408 E HN 0.499 nan 8.360 nan 0.000 0.446 409 N N 0.048 118.751 118.700 0.006 0.000 2.126 409 N HA -0.036 4.703 4.740 -0.001 0.000 0.308 409 N C 0.734 176.235 175.510 -0.013 0.000 1.133 409 N CA 0.925 53.972 53.050 -0.004 0.000 0.712 409 N CB 0.320 38.801 38.487 -0.010 0.000 1.868 409 N HN 0.380 nan 8.380 nan 0.000 0.741 410 G N 0.317 109.106 108.800 -0.018 0.000 2.176 410 G HA2 0.025 3.984 3.960 -0.001 0.000 0.232 410 G HA3 0.025 3.984 3.960 -0.001 0.000 0.232 410 G C 0.321 175.190 174.900 -0.051 0.000 0.986 410 G CA 0.775 45.860 45.100 -0.025 0.000 0.643 410 G HN 0.819 nan 8.290 nan 0.000 0.522 411 A N -0.599 122.181 122.820 -0.068 0.000 2.326 411 A HA 0.906 5.226 4.320 -0.001 0.000 0.303 411 A C 0.108 177.596 177.584 -0.160 0.000 1.164 411 A CA -0.200 51.773 52.037 -0.108 0.000 0.929 411 A CB 0.934 19.879 19.000 -0.091 0.000 1.363 411 A HN 1.421 nan 8.150 nan 0.000 0.498 412 L N 0.085 121.184 121.223 -0.207 0.000 2.371 412 L HA 0.661 5.000 4.340 -0.001 0.000 0.272 412 L C 0.350 176.927 176.870 -0.488 0.000 1.124 412 L CA 0.737 55.374 54.840 -0.339 0.000 0.816 412 L CB 0.862 42.758 42.059 -0.272 0.000 1.129 412 L HN 0.857 nan 8.230 nan 0.000 0.448 413 G N 3.054 111.329 108.800 -0.875 0.000 2.660 413 G HA2 0.673 4.633 3.960 -0.001 0.000 0.294 413 G HA3 0.673 4.633 3.960 -0.001 0.000 0.294 413 G C -1.633 172.366 174.900 -1.500 0.000 1.369 413 G CA -0.480 44.047 45.100 -0.956 0.000 0.912 413 G HN 0.472 nan 8.290 nan 0.000 0.479 414 F N -0.682 118.987 119.950 -0.469 0.000 2.849 414 F HA 0.890 5.416 4.527 -0.001 0.000 0.341 414 F C 0.540 176.347 175.800 0.011 0.000 1.185 414 F CA -0.961 56.870 58.000 -0.282 0.000 1.007 414 F CB 2.065 40.950 39.000 -0.192 0.000 1.454 414 F HN 0.836 nan 8.300 nan 0.000 0.518 415 R N -0.404 120.251 120.500 0.259 0.000 2.888 415 R HA 0.556 4.895 4.340 -0.001 0.000 0.277 415 R C -2.392 173.937 176.300 0.049 0.000 0.981 415 R CA -1.011 55.186 56.100 0.162 0.000 0.841 415 R CB 0.791 31.210 30.300 0.199 0.000 1.405 415 R HN 0.533 nan 8.270 nan 0.000 0.472 416 L N 1.017 122.243 121.223 0.005 0.000 2.371 416 L HA 0.635 4.975 4.340 -0.001 0.000 0.272 416 L C 0.197 177.023 176.870 -0.072 0.000 1.124 416 L CA 0.720 55.537 54.840 -0.038 0.000 0.816 416 L CB 1.400 43.440 42.059 -0.031 0.000 1.129 416 L HN 0.800 nan 8.230 nan 0.000 0.448 417 G N 2.857 111.599 108.800 -0.096 0.000 2.552 417 G HA2 0.363 4.322 3.960 -0.001 0.000 0.318 417 G HA3 0.363 4.322 3.960 -0.001 0.000 0.318 417 G C -0.278 174.577 174.900 -0.074 0.000 1.240 417 G CA -0.594 44.433 45.100 -0.122 0.000 1.002 417 G HN 0.614 nan 8.290 nan 0.000 0.493 418 E N -0.090 120.076 120.200 -0.057 0.000 2.683 418 E HA 0.037 4.386 4.350 -0.001 0.000 0.266 418 E C -0.108 176.478 176.600 -0.023 0.000 1.434 418 E CA 0.496 56.881 56.400 -0.026 0.000 1.137 418 E CB 0.318 30.018 29.700 0.001 0.000 0.992 418 E HN 0.459 nan 8.360 nan 0.000 0.607 419 E N 0.832 121.024 120.200 -0.014 0.000 2.113 419 E HA 0.262 4.611 4.350 -0.001 0.000 0.273 419 E C -0.681 175.913 176.600 -0.010 0.000 0.924 419 E CA -0.132 56.258 56.400 -0.016 0.000 0.764 419 E CB 1.216 30.907 29.700 -0.015 0.000 1.104 419 E HN 0.234 nan 8.360 nan 0.000 0.406 420 E N 1.423 121.615 120.200 -0.014 0.000 2.256 420 E HA 0.412 4.761 4.350 -0.001 0.000 0.267 420 E C -1.009 175.580 176.600 -0.019 0.000 0.892 420 E CA -0.734 55.660 56.400 -0.010 0.000 0.775 420 E CB 2.255 31.952 29.700 -0.005 0.000 1.207 420 E HN 0.206 nan 8.360 nan 0.000 0.420 421 T N 2.063 116.608 114.554 -0.016 0.000 2.809 421 T HA 0.293 4.643 4.350 -0.001 0.000 0.284 421 T C -0.662 174.027 174.700 -0.017 0.000 0.992 421 T CA -0.680 61.407 62.100 -0.020 0.000 0.957 421 T CB 1.111 69.968 68.868 -0.017 0.000 0.942 421 T HN 0.238 nan 8.240 nan 0.000 0.439 422 K N 2.482 122.867 120.400 -0.025 0.000 2.123 422 K HA 0.315 4.634 4.320 -0.001 0.000 0.259 422 K C -0.742 175.851 176.600 -0.012 0.000 0.960 422 K CA -0.802 55.473 56.287 -0.019 0.000 0.872 422 K CB 0.780 33.260 32.500 -0.033 0.000 1.079 422 K HN 0.477 nan 8.250 nan 0.000 0.440 423 D N 5.343 125.747 120.400 0.006 0.000 2.348 423 D HA 0.118 4.758 4.640 -0.001 0.000 0.253 423 D C -2.058 174.261 176.300 0.031 0.000 1.161 423 D CA -1.041 52.973 54.000 0.023 0.000 0.876 423 D CB 0.951 41.777 40.800 0.044 0.000 1.160 423 D HN 0.416 nan 8.370 nan 0.000 0.459 424 P HA -0.021 nan 4.420 nan 0.000 0.267 424 P C 1.010 178.377 177.300 0.112 0.000 1.205 424 P CA -0.289 62.833 63.100 0.038 0.000 0.765 424 P CB 1.156 32.863 31.700 0.011 0.000 0.828 425 V N 2.987 122.972 119.914 0.117 0.000 2.216 425 V HA -0.166 3.954 4.120 -0.001 0.000 0.242 425 V C 0.658 176.973 176.094 0.368 0.000 1.042 425 V CA 1.736 64.165 62.300 0.215 0.000 0.991 425 V CB -1.081 30.806 31.823 0.105 0.000 0.633 425 V HN 0.691 nan 8.190 nan 0.000 0.449 426 Y N -1.020 119.377 120.300 0.161 0.000 2.269 426 Y HA 0.195 4.744 4.550 -0.001 0.000 0.316 426 Y C 0.839 176.832 175.900 0.156 0.000 1.183 426 Y CA -0.236 57.966 58.100 0.171 0.000 1.534 426 Y CB 0.127 38.672 38.460 0.141 0.000 1.244 426 Y HN 0.085 nan 8.280 nan 0.000 0.425 427 T N 3.709 118.163 114.554 -0.167 0.000 2.867 427 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 427 T C -1.138 173.460 174.700 -0.170 0.000 1.057 427 T CA 1.619 63.641 62.100 -0.130 0.000 1.136 427 T CB -0.434 68.356 68.868 -0.130 0.000 0.874 427 T HN 0.399 nan 8.240 nan 0.000 0.466 428 P HA -0.027 nan 4.420 nan 0.000 0.218 428 P C 1.550 178.790 177.300 -0.100 0.000 1.148 428 P CA 0.747 63.653 63.100 -0.324 0.000 0.822 428 P CB -0.076 31.245 31.700 -0.632 0.000 0.784 429 M N -0.379 119.178 119.600 -0.071 0.000 2.229 429 M HA 0.022 4.501 4.480 -0.001 0.000 0.264 429 M C 1.863 178.185 176.300 0.037 0.000 1.063 429 M CA 1.930 57.226 55.300 -0.007 0.000 1.114 429 M CB -1.499 30.932 32.600 -0.283 0.000 1.387 429 M HN -0.135 nan 8.290 nan 0.000 0.420 430 G N -0.952 107.916 108.800 0.114 0.000 2.402 430 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.216 430 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.216 430 G C 1.426 176.534 174.900 0.346 0.000 1.162 430 G CA 0.934 46.202 45.100 0.279 0.000 0.777 430 G HN 0.385 nan 8.290 nan 0.000 0.539 431 V N 0.281 120.347 119.914 0.254 0.000 2.287 431 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 431 V C 2.490 178.515 176.094 -0.114 0.000 1.053 431 V CA 1.698 64.051 62.300 0.088 0.000 1.027 431 V CB -0.567 31.246 31.823 -0.018 0.000 0.646 431 V HN 0.332 nan 8.190 nan 0.000 0.447 432 F N -0.745 119.173 119.950 -0.054 0.000 2.259 432 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 432 F C 2.103 177.953 175.800 0.083 0.000 1.088 432 F CA 1.142 59.102 58.000 -0.067 0.000 1.358 432 F CB -0.380 38.600 39.000 -0.034 0.000 1.040 432 F HN 0.059 nan 8.300 nan 0.000 0.505 433 I N -0.184 120.545 120.570 0.265 0.000 2.113 433 I HA -0.327 3.843 4.170 -0.001 0.000 0.238 433 I C 2.682 178.914 176.117 0.192 0.000 1.070 433 I CA 2.005 63.440 61.300 0.225 0.000 1.332 433 I CB -0.950 37.121 38.000 0.118 0.000 1.044 433 I HN 0.211 nan 8.210 nan 0.000 0.402 434 T N -0.538 114.096 114.554 0.132 0.000 2.833 434 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 434 T C 1.909 176.611 174.700 0.003 0.000 1.054 434 T CA 1.091 63.253 62.100 0.102 0.000 1.135 434 T CB -0.443 68.389 68.868 -0.060 0.000 0.869 434 T HN 0.358 nan 8.240 nan 0.000 0.466 435 A N 0.738 123.496 122.820 -0.102 0.000 1.855 435 A HA 0.072 4.392 4.320 -0.001 0.000 0.215 435 A C 2.160 179.686 177.584 -0.096 0.000 1.191 435 A CA 1.200 53.103 52.037 -0.222 0.000 0.613 435 A CB -1.467 17.223 19.000 -0.517 0.000 0.829 435 A HN 0.726 nan 8.150 nan 0.000 0.442 436 W N -0.256 121.019 121.300 -0.041 0.000 2.342 436 W HA -0.156 4.504 4.660 -0.001 0.000 0.297 436 W C 2.748 179.262 176.519 -0.009 0.000 1.213 436 W CA 1.231 58.566 57.345 -0.018 0.000 1.251 436 W CB 0.006 29.463 29.460 -0.005 0.000 1.136 436 W HN 0.436 nan 8.180 nan 0.000 0.526 437 A N 0.307 123.231 122.820 0.174 0.000 1.930 437 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 437 A C 1.915 179.503 177.584 0.007 0.000 1.175 437 A CA 1.500 53.517 52.037 -0.033 0.000 0.627 437 A CB -0.647 18.184 19.000 -0.283 0.000 0.815 437 A HN 0.277 nan 8.150 nan 0.000 0.443 438 R N -2.215 118.304 120.500 0.032 0.000 2.075 438 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 438 R C 2.158 178.429 176.300 -0.048 0.000 1.126 438 R CA 1.596 57.688 56.100 -0.015 0.000 0.963 438 R CB -0.563 29.702 30.300 -0.058 0.000 0.858 438 R HN 0.699 nan 8.270 nan 0.000 0.435 439 Y N 1.883 122.125 120.300 -0.096 0.000 2.165 439 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 439 Y C 2.250 178.163 175.900 0.021 0.000 1.155 439 Y CA 2.059 60.120 58.100 -0.065 0.000 1.164 439 Y CB -0.297 38.176 38.460 0.021 0.000 0.978 439 Y HN -0.029 nan 8.280 nan 0.000 0.513 440 T N -0.599 114.117 114.554 0.271 0.000 2.622 440 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 440 T C 1.758 176.597 174.700 0.232 0.000 1.047 440 T CA 2.310 64.537 62.100 0.212 0.000 1.159 440 T CB -0.785 68.133 68.868 0.083 0.000 0.863 440 T HN 0.397 nan 8.240 nan 0.000 0.422 441 T N 2.170 116.853 114.554 0.214 0.000 2.674 441 T HA 0.002 4.351 4.350 -0.001 0.000 0.265 441 T C 2.041 176.789 174.700 0.079 0.000 1.039 441 T CA 1.107 63.421 62.100 0.356 0.000 1.150 441 T CB -0.525 68.531 68.868 0.314 0.000 0.864 441 T HN 0.281 nan 8.240 nan 0.000 0.427 442 I N 1.781 122.245 120.570 -0.176 0.000 2.151 442 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 442 I C 2.941 178.893 176.117 -0.275 0.000 1.080 442 I CA 1.790 62.852 61.300 -0.396 0.000 1.339 442 I CB -0.897 36.663 38.000 -0.734 0.000 1.039 442 I HN 0.442 nan 8.210 nan 0.000 0.409 443 T N -0.845 113.516 114.554 -0.322 0.000 2.833 443 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 443 T C 1.913 176.506 174.700 -0.178 0.000 1.054 443 T CA 0.988 62.917 62.100 -0.284 0.000 1.135 443 T CB -0.412 68.185 68.868 -0.452 0.000 0.869 443 T HN 0.375 nan 8.240 nan 0.000 0.466 444 A N 1.845 124.578 122.820 -0.144 0.000 1.872 444 A HA 0.467 4.787 4.320 -0.001 0.000 0.214 444 A C 2.841 180.259 177.584 -0.276 0.000 1.187 444 A CA 1.533 53.412 52.037 -0.263 0.000 0.614 444 A CB -1.377 17.340 19.000 -0.472 0.000 0.826 444 A HN 0.703 nan 8.150 nan 0.000 0.442 445 A N -0.825 121.884 122.820 -0.186 0.000 1.902 445 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 445 A C 2.150 179.712 177.584 -0.037 0.000 1.181 445 A CA 2.172 54.158 52.037 -0.084 0.000 0.623 445 A CB -0.508 18.522 19.000 0.050 0.000 0.818 445 A HN 0.525 nan 8.150 nan 0.000 0.443 446 Q N -0.088 119.671 119.800 -0.069 0.000 2.167 446 Q HA 0.033 4.372 4.340 -0.001 0.000 0.202 446 Q C 1.883 177.807 176.000 -0.127 0.000 0.970 446 Q CA 1.892 57.639 55.803 -0.092 0.000 0.855 446 Q CB -0.608 28.048 28.738 -0.137 0.000 0.911 446 Q HN 0.552 nan 8.270 nan 0.000 0.438 447 A N -1.307 121.429 122.820 -0.140 0.000 2.119 447 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 447 A C 1.663 179.177 177.584 -0.116 0.000 1.153 447 A CA 1.126 53.079 52.037 -0.140 0.000 0.692 447 A CB -0.314 18.594 19.000 -0.155 0.000 0.799 447 A HN 0.504 nan 8.150 nan 0.000 0.458 448 C N -1.821 117.416 119.300 -0.106 0.000 2.881 448 C HA 0.268 4.728 4.460 -0.001 0.000 0.290 448 C C 1.673 176.651 174.990 -0.020 0.000 1.362 448 C CA -0.691 58.272 59.018 -0.092 0.000 1.757 448 C CB -2.315 25.331 27.740 -0.157 0.000 2.265 448 C HN 0.689 nan 8.230 nan 0.000 0.600 449 Y N 3.878 124.110 120.300 -0.112 0.000 2.133 449 Y HA -0.327 4.223 4.550 -0.001 0.000 0.279 449 Y C 2.230 178.124 175.900 -0.011 0.000 1.209 449 Y CA 2.555 60.612 58.100 -0.071 0.000 1.152 449 Y CB -0.186 38.177 38.460 -0.162 0.000 0.961 449 Y HN 0.533 nan 8.280 nan 0.000 0.512 450 D N -0.747 119.620 120.400 -0.055 0.000 2.309 450 D HA -0.171 4.468 4.640 -0.001 0.000 0.212 450 D C 1.559 177.810 176.300 -0.082 0.000 0.968 450 D CA 1.315 55.257 54.000 -0.096 0.000 0.882 450 D CB -0.383 40.412 40.800 -0.008 0.000 0.918 450 D HN 0.470 nan 8.370 nan 0.000 0.503 451 R N -0.941 119.517 120.500 -0.071 0.000 2.487 451 R HA 0.232 4.571 4.340 -0.001 0.000 0.272 451 R C 0.279 176.536 176.300 -0.073 0.000 0.928 451 R CA -0.764 55.313 56.100 -0.039 0.000 1.077 451 R CB 0.627 30.907 30.300 -0.033 0.000 1.265 451 R HN 0.042 nan 8.270 nan 0.000 0.537 452 I N 1.179 121.702 120.570 -0.079 0.000 2.775 452 I HA -0.089 4.081 4.170 -0.001 0.000 0.290 452 I C 0.789 176.820 176.117 -0.144 0.000 1.203 452 I CA 0.545 61.813 61.300 -0.053 0.000 1.433 452 I CB 0.498 38.543 38.000 0.075 0.000 1.354 452 I HN 0.091 nan 8.210 nan 0.000 0.579 453 I N 6.283 126.686 120.570 -0.279 0.000 3.739 453 I HA 0.166 4.336 4.170 -0.001 0.000 0.272 453 I C -0.814 174.992 176.117 -0.519 0.000 1.167 453 I CA -0.190 60.741 61.300 -0.615 0.000 1.386 453 I CB 0.272 37.717 38.000 -0.925 0.000 1.490 453 I HN 0.550 nan 8.210 nan 0.000 0.452 454 Y N 0.656 120.620 120.300 -0.561 0.000 2.513 454 Y HA 0.568 5.118 4.550 -0.001 0.000 0.340 454 Y C -1.472 174.247 175.900 -0.301 0.000 1.055 454 Y CA -1.591 56.161 58.100 -0.580 0.000 1.020 454 Y CB 1.711 39.622 38.460 -0.914 0.000 1.301 454 Y HN -0.046 nan 8.280 nan 0.000 0.453 455 C N 3.632 122.405 119.300 -0.877 0.000 2.563 455 C HA 0.622 5.081 4.460 -0.001 0.000 0.314 455 C C -1.278 173.193 174.990 -0.864 0.000 1.199 455 C CA -0.588 58.101 59.018 -0.549 0.000 1.564 455 C CB 1.424 29.177 27.740 0.021 0.000 2.173 455 C HN 0.808 nan 8.230 nan 0.000 0.485 456 D N 0.924 121.074 120.400 -0.417 0.000 2.328 456 D HA 0.394 5.034 4.640 -0.001 0.000 0.243 456 D C 0.635 176.968 176.300 0.055 0.000 1.324 456 D CA 0.332 54.213 54.000 -0.199 0.000 0.966 456 D CB 0.639 41.379 40.800 -0.100 0.000 1.324 456 D HN 0.724 nan 8.370 nan 0.000 0.549 457 T N 2.204 116.821 114.554 0.105 0.000 13.322 457 T HA -0.321 4.029 4.350 -0.001 0.000 0.419 457 T C 0.659 175.422 174.700 0.106 0.000 1.441 457 T CA 2.048 64.233 62.100 0.142 0.000 2.359 457 T CB -1.172 67.792 68.868 0.160 0.000 2.804 457 T HN 0.610 nan 8.240 nan 0.000 0.600 458 D N 1.827 122.287 120.400 0.101 0.000 2.538 458 D HA 0.443 5.083 4.640 -0.001 0.000 0.231 458 D C 0.114 176.562 176.300 0.246 0.000 1.229 458 D CA 0.468 54.493 54.000 0.042 0.000 0.828 458 D CB 0.120 40.874 40.800 -0.076 0.000 1.035 458 D HN 0.784 nan 8.370 nan 0.000 0.495 459 S N 0.056 115.984 115.700 0.380 0.000 2.546 459 S HA 0.714 5.183 4.470 -0.001 0.000 0.274 459 S C -0.480 174.375 174.600 0.425 0.000 1.121 459 S CA -1.071 57.452 58.200 0.539 0.000 0.887 459 S CB 1.561 65.033 63.200 0.454 0.000 1.094 459 S HN 0.343 nan 8.310 nan 0.000 0.474 460 I N -0.521 120.308 120.570 0.432 0.000 2.646 460 I HA 0.633 4.803 4.170 -0.001 0.000 0.299 460 I C -0.993 175.406 176.117 0.471 0.000 1.036 460 I CA -0.931 60.526 61.300 0.261 0.000 1.074 460 I CB 1.988 39.977 38.000 -0.019 0.000 1.258 460 I HN 0.748 nan 8.210 nan 0.000 0.430 461 H N 5.637 124.759 119.070 0.086 0.000 2.505 461 H HA 0.642 5.197 4.556 -0.001 0.000 0.338 461 H C -1.072 174.258 175.328 0.003 0.000 1.057 461 H CA -0.845 55.269 56.048 0.110 0.000 1.202 461 H CB 2.363 32.193 29.762 0.113 0.000 1.466 461 H HN 0.395 nan 8.280 nan 0.000 0.499 462 L N 2.140 123.443 121.223 0.134 0.000 2.341 462 L HA 0.349 4.689 4.340 -0.001 0.000 0.267 462 L C 0.743 177.602 176.870 -0.018 0.000 1.009 462 L CA -1.100 53.750 54.840 0.017 0.000 0.819 462 L CB 2.141 44.229 42.059 0.048 0.000 1.323 462 L HN 0.622 nan 8.230 nan 0.000 0.425 463 T N -1.061 113.458 114.554 -0.058 0.000 2.860 463 T HA 0.612 4.961 4.350 -0.001 0.000 0.299 463 T C 0.417 175.100 174.700 -0.028 0.000 1.045 463 T CA 0.201 62.297 62.100 -0.007 0.000 1.071 463 T CB 1.365 70.261 68.868 0.047 0.000 0.985 463 T HN 1.222 nan 8.240 nan 0.000 0.537 464 G N 0.757 109.536 108.800 -0.034 0.000 2.730 464 G HA2 0.024 3.983 3.960 -0.001 0.000 0.686 464 G HA3 0.024 3.983 3.960 -0.001 0.000 0.686 464 G C 0.367 175.193 174.900 -0.123 0.000 1.343 464 G CA 0.243 45.311 45.100 -0.054 0.000 0.826 464 G HN 1.792 nan 8.290 nan 0.000 0.582 465 T N -2.557 111.928 114.554 -0.114 0.000 3.023 465 T HA 0.439 4.789 4.350 -0.001 0.000 0.253 465 T C 0.449 175.062 174.700 -0.143 0.000 1.038 465 T CA 1.103 63.109 62.100 -0.156 0.000 0.962 465 T CB 0.348 69.118 68.868 -0.163 0.000 1.018 465 T HN 0.679 nan 8.240 nan 0.000 0.521 466 E N 1.537 121.678 120.200 -0.099 0.000 2.249 466 E HA 0.530 4.880 4.350 -0.001 0.000 0.280 466 E C -0.381 176.179 176.600 -0.066 0.000 1.016 466 E CA -0.741 55.609 56.400 -0.084 0.000 0.830 466 E CB 0.956 30.621 29.700 -0.057 0.000 1.081 466 E HN 0.394 nan 8.360 nan 0.000 0.395 467 I N 4.475 125.007 120.570 -0.063 0.000 2.662 467 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 467 I C -1.861 174.225 176.117 -0.052 0.000 1.161 467 I CA -1.521 59.775 61.300 -0.007 0.000 1.415 467 I CB 0.123 38.124 38.000 0.001 0.000 1.385 467 I HN 0.247 nan 8.210 nan 0.000 0.552 468 P HA 0.015 nan 4.420 nan 0.000 0.267 468 P C 0.196 177.426 177.300 -0.117 0.000 1.205 468 P CA -0.117 62.912 63.100 -0.119 0.000 0.765 468 P CB 0.574 32.166 31.700 -0.180 0.000 0.828 469 D N 1.847 122.197 120.400 -0.083 0.000 2.123 469 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 469 D C 1.810 178.063 176.300 -0.079 0.000 0.992 469 D CA 1.567 55.527 54.000 -0.067 0.000 0.833 469 D CB -0.206 40.565 40.800 -0.048 0.000 0.954 469 D HN 0.261 nan 8.370 nan 0.000 0.455 470 V N -0.600 119.256 119.914 -0.096 0.000 2.568 470 V HA -0.172 3.947 4.120 -0.001 0.000 0.253 470 V C 2.070 178.087 176.094 -0.129 0.000 1.072 470 V CA 1.135 63.374 62.300 -0.102 0.000 1.084 470 V CB -0.427 31.329 31.823 -0.112 0.000 0.676 470 V HN 0.077 nan 8.190 nan 0.000 0.469 471 I N -0.427 120.032 120.570 -0.185 0.000 3.035 471 I HA 0.052 4.222 4.170 -0.001 0.000 0.271 471 I C 2.451 178.481 176.117 -0.146 0.000 1.190 471 I CA 0.637 61.786 61.300 -0.251 0.000 1.472 471 I CB -0.848 36.862 38.000 -0.484 0.000 1.116 471 I HN 0.342 nan 8.210 nan 0.000 0.443 472 K N 1.090 121.432 120.400 -0.096 0.000 2.090 472 K HA -0.271 4.049 4.320 -0.001 0.000 0.218 472 K C 1.416 178.039 176.600 0.039 0.000 1.055 472 K CA 2.250 58.523 56.287 -0.023 0.000 0.941 472 K CB -0.126 32.364 32.500 -0.016 0.000 0.722 472 K HN 0.301 nan 8.250 nan 0.000 0.458 473 D N 0.246 120.670 120.400 0.040 0.000 2.264 473 D HA -0.091 4.549 4.640 -0.001 0.000 0.208 473 D C 1.484 177.889 176.300 0.175 0.000 0.966 473 D CA 0.947 55.003 54.000 0.093 0.000 0.864 473 D CB -0.029 40.808 40.800 0.061 0.000 0.933 473 D HN 0.478 nan 8.370 nan 0.000 0.499 474 I N -1.992 118.658 120.570 0.134 0.000 3.889 474 I HA 0.198 4.367 4.170 -0.001 0.000 0.332 474 I C -0.163 176.184 176.117 0.383 0.000 1.493 474 I CA -0.342 61.045 61.300 0.144 0.000 1.158 474 I CB 0.415 38.424 38.000 0.015 0.000 1.117 474 I HN -0.377 nan 8.210 nan 0.000 0.411 475 V N 2.477 122.600 119.914 0.347 0.000 2.394 475 V HA 0.507 4.627 4.120 -0.001 0.000 0.282 475 V C -0.624 175.659 176.094 0.315 0.000 1.031 475 V CA -0.088 62.420 62.300 0.347 0.000 0.881 475 V CB 1.487 33.448 31.823 0.230 0.000 0.982 475 V HN 0.385 nan 8.190 nan 0.000 0.451 476 D N 5.205 125.779 120.400 0.291 0.000 2.787 476 D HA 0.258 4.897 4.640 -0.001 0.000 0.215 476 D C -2.547 173.824 176.300 0.118 0.000 1.246 476 D CA -1.053 53.016 54.000 0.116 0.000 0.798 476 D CB 3.129 43.855 40.800 -0.124 0.000 1.649 476 D HN 0.141 nan 8.370 nan 0.000 0.507 477 P HA -0.003 nan 4.420 nan 0.000 0.220 477 P C 0.611 177.931 177.300 0.032 0.000 1.148 477 P CA 1.372 64.510 63.100 0.063 0.000 0.803 477 P CB 0.503 32.226 31.700 0.039 0.000 0.782 478 K N -2.069 118.325 120.400 -0.009 0.000 2.493 478 K HA 0.135 4.454 4.320 -0.001 0.000 0.201 478 K C 0.304 176.876 176.600 -0.046 0.000 1.355 478 K CA -0.181 56.092 56.287 -0.024 0.000 0.953 478 K CB 0.341 32.820 32.500 -0.036 0.000 1.316 478 K HN -0.024 nan 8.250 nan 0.000 0.522 479 K N 2.273 122.599 120.400 -0.122 0.000 2.543 479 K HA -0.090 4.230 4.320 -0.001 0.000 0.279 479 K C -0.047 176.567 176.600 0.024 0.000 1.001 479 K CA -0.120 56.070 56.287 -0.162 0.000 1.088 479 K CB 0.213 32.364 32.500 -0.581 0.000 0.863 479 K HN -0.040 nan 8.250 nan 0.000 0.488 480 L N 2.384 123.621 121.223 0.022 0.000 2.490 480 L HA 0.040 4.379 4.340 -0.001 0.000 0.274 480 L C 1.285 178.223 176.870 0.112 0.000 1.201 480 L CA 1.933 56.787 54.840 0.023 0.000 0.869 480 L CB 0.188 42.198 42.059 -0.083 0.000 1.123 480 L HN 0.940 nan 8.230 nan 0.000 0.484 481 G N 2.216 111.014 108.800 -0.005 0.000 2.267 481 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 481 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 481 G C 0.288 175.065 174.900 -0.204 0.000 0.998 481 G CA 0.442 45.473 45.100 -0.116 0.000 0.620 481 G HN 0.627 nan 8.290 nan 0.000 0.529 482 Y N -0.829 119.380 120.300 -0.152 0.000 2.298 482 Y HA 0.517 5.067 4.550 -0.001 0.000 0.329 482 Y C 0.642 176.455 175.900 -0.145 0.000 1.293 482 Y CA -0.698 57.349 58.100 -0.088 0.000 1.388 482 Y CB 0.534 39.005 38.460 0.018 0.000 1.309 482 Y HN 0.166 nan 8.280 nan 0.000 0.544 483 W N 1.179 122.594 121.300 0.190 0.000 2.338 483 W HA 0.604 5.264 4.660 -0.001 0.000 0.307 483 W C -0.585 176.106 176.519 0.287 0.000 1.167 483 W CA -0.534 56.925 57.345 0.192 0.000 1.208 483 W CB 0.925 30.439 29.460 0.089 0.000 1.228 483 W HN 0.429 nan 8.180 nan 0.000 0.499 484 A N 2.667 125.778 122.820 0.485 0.000 2.276 484 A HA 0.283 4.603 4.320 -0.001 0.000 0.316 484 A C -1.010 176.820 177.584 0.409 0.000 1.229 484 A CA -0.726 51.534 52.037 0.372 0.000 0.851 484 A CB 0.166 19.288 19.000 0.203 0.000 1.165 484 A HN 0.628 nan 8.150 nan 0.000 0.513 485 H N 1.646 120.842 119.070 0.210 0.000 3.160 485 H HA 0.132 4.688 4.556 -0.001 0.000 0.257 485 H C 0.869 176.120 175.328 -0.129 0.000 1.140 485 H CA 0.682 56.633 56.048 -0.162 0.000 1.492 485 H CB 0.446 30.130 29.762 -0.130 0.000 1.529 485 H HN 0.834 nan 8.280 nan 0.000 0.490 486 E N 3.171 123.208 120.200 -0.272 0.000 2.250 486 E HA 0.018 4.367 4.350 -0.001 0.000 0.192 486 E C -0.305 176.084 176.600 -0.350 0.000 0.986 486 E CA 0.607 56.870 56.400 -0.228 0.000 0.849 486 E CB 0.353 30.018 29.700 -0.058 0.000 0.797 486 E HN 0.666 nan 8.360 nan 0.000 0.482 487 S N -1.615 113.762 115.700 -0.539 0.000 2.643 487 S HA 0.374 4.844 4.470 -0.001 0.000 0.266 487 S C -1.002 173.410 174.600 -0.314 0.000 1.130 487 S CA -0.949 57.029 58.200 -0.370 0.000 0.817 487 S CB 1.891 65.017 63.200 -0.122 0.000 1.107 487 S HN -0.061 nan 8.310 nan 0.000 0.471 488 T N 2.264 116.741 114.554 -0.129 0.000 3.071 488 T HA 0.634 4.983 4.350 -0.001 0.000 0.311 488 T C -1.155 173.628 174.700 0.137 0.000 1.042 488 T CA -0.563 61.473 62.100 -0.107 0.000 1.028 488 T CB 0.571 69.382 68.868 -0.095 0.000 1.068 488 T HN 0.806 nan 8.240 nan 0.000 0.451 489 F N 0.682 120.742 119.950 0.183 0.000 2.507 489 F HA 0.711 5.238 4.527 -0.001 0.000 0.327 489 F C 1.133 177.019 175.800 0.143 0.000 1.068 489 F CA -1.664 56.402 58.000 0.109 0.000 0.965 489 F CB 1.392 40.413 39.000 0.035 0.000 1.192 489 F HN 0.489 nan 8.300 nan 0.000 0.476 490 K N 0.713 121.158 120.400 0.075 0.000 2.243 490 K HA 0.136 4.455 4.320 -0.001 0.000 0.201 490 K C -0.181 176.531 176.600 0.187 0.000 1.051 490 K CA 0.685 56.954 56.287 -0.029 0.000 0.970 490 K CB 0.294 32.498 32.500 -0.494 0.000 0.755 490 K HN 0.935 nan 8.250 nan 0.000 0.465 491 R N -1.803 118.856 120.500 0.265 0.000 2.728 491 R HA 0.615 4.955 4.340 -0.001 0.000 0.274 491 R C -1.913 174.468 176.300 0.135 0.000 1.032 491 R CA -0.882 55.353 56.100 0.224 0.000 0.866 491 R CB 1.089 31.405 30.300 0.027 0.000 1.263 491 R HN -0.015 nan 8.270 nan 0.000 0.475 492 A N 0.938 123.824 122.820 0.110 0.000 2.564 492 A HA 0.749 5.068 4.320 -0.001 0.000 0.291 492 A C -1.752 175.825 177.584 -0.012 0.000 1.102 492 A CA -0.851 51.108 52.037 -0.131 0.000 0.660 492 A CB 2.202 20.732 19.000 -0.784 0.000 1.283 492 A HN 0.764 nan 8.150 nan 0.000 0.430 493 K N 0.681 120.918 120.400 -0.272 0.000 2.581 493 K HA 0.573 4.892 4.320 -0.001 0.000 0.249 493 K C -2.304 174.186 176.600 -0.183 0.000 0.966 493 K CA -0.357 55.876 56.287 -0.090 0.000 0.811 493 K CB 1.130 33.586 32.500 -0.073 0.000 1.223 493 K HN 0.613 nan 8.250 nan 0.000 0.438 494 Y N 4.542 124.838 120.300 -0.007 0.000 2.331 494 Y HA 0.301 4.851 4.550 -0.001 0.000 0.338 494 Y C 0.830 176.704 175.900 -0.043 0.000 0.992 494 Y CA -0.720 57.352 58.100 -0.047 0.000 1.121 494 Y CB 1.455 39.788 38.460 -0.212 0.000 1.184 494 Y HN 0.460 nan 8.280 nan 0.000 0.469 495 L N 1.826 123.077 121.223 0.046 0.000 2.349 495 L HA 0.394 4.733 4.340 -0.001 0.000 0.200 495 L C 0.672 177.520 176.870 -0.037 0.000 1.064 495 L CA 0.517 55.316 54.840 -0.069 0.000 0.821 495 L CB 0.306 42.199 42.059 -0.276 0.000 1.027 495 L HN 0.515 nan 8.230 nan 0.000 0.476 496 R N -1.130 119.364 120.500 -0.010 0.000 2.741 496 R HA 0.256 4.595 4.340 -0.001 0.000 0.274 496 R C -1.123 175.207 176.300 0.050 0.000 1.029 496 R CA -0.822 55.286 56.100 0.013 0.000 0.880 496 R CB 1.358 31.662 30.300 0.006 0.000 1.264 496 R HN -0.032 nan 8.270 nan 0.000 0.465 497 Q N 2.010 121.873 119.800 0.106 0.000 2.398 497 Q HA -0.088 4.251 4.340 -0.001 0.000 0.329 497 Q C -0.520 175.606 176.000 0.209 0.000 1.079 497 Q CA 1.169 57.103 55.803 0.220 0.000 1.041 497 Q CB 0.144 29.005 28.738 0.205 0.000 1.084 497 Q HN 0.399 nan 8.270 nan 0.000 0.386 498 K N 0.270 120.851 120.400 0.301 0.000 3.035 498 K HA -0.198 4.122 4.320 -0.001 0.000 0.262 498 K C -0.866 175.839 176.600 0.175 0.000 1.024 498 K CA 0.802 57.267 56.287 0.297 0.000 0.748 498 K CB -1.893 30.757 32.500 0.250 0.000 1.247 498 K HN 0.565 nan 8.250 nan 0.000 0.482 499 T N 0.492 115.144 114.554 0.163 0.000 3.160 499 T HA 0.457 4.806 4.350 -0.001 0.000 0.344 499 T C -1.050 173.760 174.700 0.183 0.000 0.981 499 T CA -0.814 61.361 62.100 0.124 0.000 1.170 499 T CB 0.232 69.147 68.868 0.078 0.000 1.016 499 T HN 0.354 nan 8.240 nan 0.000 0.492 500 Y N 1.035 121.263 120.300 -0.120 0.000 2.764 500 Y HA 0.845 5.395 4.550 -0.001 0.000 0.331 500 Y C -1.769 173.714 175.900 -0.695 0.000 1.280 500 Y CA -1.934 55.933 58.100 -0.389 0.000 1.065 500 Y CB 1.136 39.027 38.460 -0.948 0.000 1.319 500 Y HN 0.484 nan 8.280 nan 0.000 0.453 501 I N -0.456 119.672 120.570 -0.738 0.000 2.752 501 I HA 0.756 4.925 4.170 -0.001 0.000 0.295 501 I C -1.927 173.773 176.117 -0.696 0.000 1.219 501 I CA -1.002 59.721 61.300 -0.962 0.000 1.030 501 I CB 2.684 39.891 38.000 -1.322 0.000 1.259 501 I HN 0.831 nan 8.210 nan 0.000 0.423 502 Q N 3.245 122.691 119.800 -0.589 0.000 2.416 502 Q HA 0.470 4.810 4.340 -0.001 0.000 0.281 502 Q C -1.858 174.063 176.000 -0.132 0.000 1.067 502 Q CA -0.940 54.664 55.803 -0.331 0.000 0.809 502 Q CB 2.870 31.407 28.738 -0.334 0.000 1.418 502 Q HN 0.519 nan 8.270 nan 0.000 0.411 503 D N 2.039 122.476 120.400 0.063 0.000 2.473 503 D HA 0.285 4.925 4.640 -0.001 0.000 0.226 503 D C -0.394 175.895 176.300 -0.018 0.000 1.089 503 D CA -0.236 53.801 54.000 0.062 0.000 0.883 503 D CB 0.797 41.624 40.800 0.045 0.000 1.029 503 D HN 0.338 nan 8.370 nan 0.000 0.517 504 I N 1.842 122.404 120.570 -0.013 0.000 2.581 504 I HA 0.089 4.258 4.170 -0.001 0.000 0.288 504 I C 0.417 176.481 176.117 -0.088 0.000 1.047 504 I CA -0.523 60.784 61.300 0.013 0.000 1.374 504 I CB -0.173 37.849 38.000 0.036 0.000 1.423 504 I HN 0.194 nan 8.210 nan 0.000 0.549 505 Y N 5.168 125.429 120.300 -0.064 0.000 2.486 505 Y HA 0.249 4.799 4.550 -0.001 0.000 0.348 505 Y C 0.450 176.348 175.900 -0.003 0.000 1.000 505 Y CA -0.144 57.879 58.100 -0.128 0.000 1.253 505 Y CB 0.479 38.803 38.460 -0.226 0.000 1.140 505 Y HN 0.331 nan 8.280 nan 0.000 0.526 506 M N 4.489 124.204 119.600 0.191 0.000 2.508 506 M HA 0.447 4.927 4.480 -0.001 0.000 0.327 506 M C -0.365 176.053 176.300 0.198 0.000 1.160 506 M CA -0.983 54.410 55.300 0.154 0.000 0.980 506 M CB 2.067 34.725 32.600 0.097 0.000 1.693 506 M HN 0.600 nan 8.290 nan 0.000 0.452 507 K N 0.491 120.969 120.400 0.130 0.000 2.261 507 K HA 0.739 5.058 4.320 -0.001 0.000 0.242 507 K C -1.060 175.575 176.600 0.057 0.000 1.083 507 K CA -0.929 55.420 56.287 0.103 0.000 0.880 507 K CB 1.750 34.306 32.500 0.094 0.000 1.353 507 K HN 0.555 nan 8.250 nan 0.000 0.486 508 E N 0.941 121.164 120.200 0.038 0.000 2.092 508 E HA 0.300 4.649 4.350 -0.001 0.000 0.271 508 E C -1.305 175.305 176.600 0.016 0.000 0.919 508 E CA -0.933 55.481 56.400 0.022 0.000 0.760 508 E CB 2.012 31.720 29.700 0.013 0.000 1.106 508 E HN 0.215 nan 8.360 nan 0.000 0.408 509 V N 4.127 124.049 119.914 0.013 0.000 2.325 509 V HA 0.087 4.206 4.120 -0.001 0.000 0.280 509 V C -0.195 175.902 176.094 0.004 0.000 1.016 509 V CA -0.531 61.774 62.300 0.008 0.000 0.818 509 V CB 1.044 32.872 31.823 0.007 0.000 1.019 509 V HN 0.761 nan 8.190 nan 0.000 0.434 510 D N 4.141 124.542 120.400 0.002 0.000 3.059 510 D HA -0.197 4.442 4.640 -0.001 0.000 0.213 510 D C 1.239 177.539 176.300 0.000 0.000 1.144 510 D CA 2.118 56.117 54.000 -0.000 0.000 0.975 510 D CB -1.171 39.627 40.800 -0.002 0.000 1.125 510 D HN 1.246 nan 8.370 nan 0.000 0.412 511 G N -1.003 107.798 108.800 0.002 0.000 2.370 511 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.174 511 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.174 511 G C 0.115 175.018 174.900 0.004 0.000 1.002 511 G CA 0.088 45.190 45.100 0.002 0.000 0.730 511 G HN 0.390 nan 8.290 nan 0.000 0.497 512 K N -0.167 120.237 120.400 0.006 0.000 2.444 512 K HA 0.709 5.028 4.320 -0.001 0.000 0.252 512 K C -0.486 176.123 176.600 0.014 0.000 0.993 512 K CA -0.989 55.303 56.287 0.009 0.000 0.847 512 K CB 2.254 34.758 32.500 0.005 0.000 1.340 512 K HN 0.019 nan 8.250 nan 0.000 0.446 513 L N 2.378 123.612 121.223 0.018 0.000 2.319 513 L HA 0.322 4.661 4.340 -0.001 0.000 0.280 513 L C -0.631 176.253 176.870 0.023 0.000 1.099 513 L CA -0.474 54.382 54.840 0.026 0.000 0.828 513 L CB 0.877 42.954 42.059 0.030 0.000 1.150 513 L HN 0.289 nan 8.230 nan 0.000 0.442 514 V N 2.359 122.290 119.914 0.028 0.000 3.078 514 V HA 0.244 4.364 4.120 -0.001 0.000 0.311 514 V C -0.531 175.578 176.094 0.025 0.000 1.138 514 V CA -1.030 61.281 62.300 0.019 0.000 1.007 514 V CB 2.465 34.294 31.823 0.011 0.000 1.045 514 V HN 0.602 nan 8.190 nan 0.000 0.432 515 E N 1.561 121.764 120.200 0.004 0.000 2.465 515 E HA 0.422 4.771 4.350 -0.001 0.000 0.260 515 E C 0.447 177.051 176.600 0.007 0.000 0.980 515 E CA 0.944 57.342 56.400 -0.004 0.000 0.927 515 E CB 0.507 30.168 29.700 -0.065 0.000 0.934 515 E HN 0.879 nan 8.360 nan 0.000 0.459 516 G N 0.920 109.751 108.800 0.052 0.000 3.217 516 G HA2 0.678 4.638 3.960 -0.001 0.000 0.213 516 G HA3 0.678 4.638 3.960 -0.001 0.000 0.213 516 G C -0.800 174.112 174.900 0.019 0.000 1.294 516 G CA -0.215 44.925 45.100 0.066 0.000 0.987 516 G HN 0.577 nan 8.290 nan 0.000 0.584 517 S N -1.490 114.203 115.700 -0.012 0.000 2.651 517 S HA 0.592 5.061 4.470 -0.001 0.000 0.279 517 S C -2.489 171.871 174.600 -0.400 0.000 1.148 517 S CA -1.066 56.995 58.200 -0.232 0.000 0.837 517 S CB 2.012 65.136 63.200 -0.126 0.000 1.138 517 S HN 0.154 nan 8.310 nan 0.000 0.478 518 P HA -0.133 nan 4.420 nan 0.000 0.217 518 P C 0.668 177.966 177.300 -0.003 0.000 1.148 518 P CA 1.581 64.301 63.100 -0.633 0.000 0.828 518 P CB -0.129 31.246 31.700 -0.542 0.000 0.783 519 D N -2.006 118.378 120.400 -0.027 0.000 2.349 519 D HA -0.017 4.622 4.640 -0.001 0.000 0.215 519 D C 0.088 176.423 176.300 0.059 0.000 1.016 519 D CA 0.527 54.545 54.000 0.031 0.000 0.870 519 D CB -0.165 40.630 40.800 -0.008 0.000 0.917 519 D HN 0.170 nan 8.370 nan 0.000 0.524 520 D N -0.054 120.411 120.400 0.109 0.000 2.411 520 D HA 0.183 4.823 4.640 -0.001 0.000 0.239 520 D C -1.481 174.940 176.300 0.202 0.000 1.307 520 D CA -0.706 53.351 54.000 0.095 0.000 0.930 520 D CB -0.034 40.794 40.800 0.046 0.000 1.395 520 D HN 0.183 nan 8.370 nan 0.000 0.536 521 Y N -0.533 119.801 120.300 0.056 0.000 2.609 521 Y HA 0.590 5.140 4.550 -0.001 0.000 0.336 521 Y C 0.224 176.173 175.900 0.081 0.000 1.129 521 Y CA -0.413 57.748 58.100 0.101 0.000 1.040 521 Y CB 1.411 40.012 38.460 0.234 0.000 1.310 521 Y HN -0.039 nan 8.280 nan 0.000 0.460 522 T N -3.354 111.244 114.554 0.074 0.000 2.969 522 T HA 0.371 4.721 4.350 -0.001 0.000 0.258 522 T C -0.376 174.379 174.700 0.092 0.000 0.962 522 T CA 0.291 62.371 62.100 -0.034 0.000 0.903 522 T CB 0.264 69.129 68.868 -0.006 0.000 1.177 522 T HN 0.665 nan 8.240 nan 0.000 0.511 523 D N 0.202 120.748 120.400 0.242 0.000 2.610 523 D HA 0.494 5.134 4.640 -0.001 0.000 0.271 523 D C -1.348 175.072 176.300 0.200 0.000 1.174 523 D CA -0.579 53.534 54.000 0.189 0.000 0.949 523 D CB 2.498 43.361 40.800 0.105 0.000 1.430 523 D HN 0.030 nan 8.370 nan 0.000 0.467 524 I N 1.703 122.326 120.570 0.089 0.000 2.468 524 I HA 0.157 4.326 4.170 -0.001 0.000 0.284 524 I C 0.055 176.192 176.117 0.032 0.000 1.038 524 I CA -0.534 60.763 61.300 -0.005 0.000 1.083 524 I CB 1.528 39.489 38.000 -0.066 0.000 1.223 524 I HN 0.167 nan 8.210 nan 0.000 0.443 525 K N 6.554 126.971 120.400 0.028 0.000 2.276 525 K HA 0.250 4.570 4.320 -0.001 0.000 0.285 525 K C -0.816 175.825 176.600 0.068 0.000 1.062 525 K CA -0.369 55.948 56.287 0.050 0.000 0.918 525 K CB 0.870 33.384 32.500 0.023 0.000 1.055 525 K HN 0.318 nan 8.250 nan 0.000 0.477 526 F N 3.330 123.258 119.950 -0.036 0.000 2.456 526 F HA 0.201 4.727 4.527 -0.001 0.000 0.358 526 F C -0.264 175.481 175.800 -0.091 0.000 1.095 526 F CA 0.345 58.318 58.000 -0.045 0.000 1.216 526 F CB 1.159 40.139 39.000 -0.034 0.000 1.125 526 F HN 0.411 nan 8.300 nan 0.000 0.549 527 S N 5.225 120.428 115.700 -0.829 0.000 2.571 527 S HA 0.787 5.257 4.470 -0.001 0.000 0.284 527 S C -1.603 172.423 174.600 -0.955 0.000 1.128 527 S CA -0.605 57.195 58.200 -0.667 0.000 0.970 527 S CB 1.062 64.049 63.200 -0.355 0.000 1.039 527 S HN 0.520 nan 8.310 nan 0.000 0.485 528 V N 4.844 124.300 119.914 -0.764 0.000 2.680 528 V HA 0.722 4.842 4.120 -0.001 0.000 0.309 528 V C -0.895 174.828 176.094 -0.617 0.000 1.052 528 V CA -0.941 60.883 62.300 -0.793 0.000 0.908 528 V CB 2.023 33.471 31.823 -0.625 0.000 1.001 528 V HN 0.728 nan 8.190 nan 0.000 0.431 529 K N 2.552 122.506 120.400 -0.743 0.000 2.613 529 K HA 0.655 4.974 4.320 -0.001 0.000 0.248 529 K C -1.447 174.948 176.600 -0.341 0.000 0.959 529 K CA -0.154 55.787 56.287 -0.578 0.000 0.855 529 K CB 1.787 33.737 32.500 -0.916 0.000 1.143 529 K HN 0.824 nan 8.250 nan 0.000 0.437 530 C N 1.643 120.871 119.300 -0.120 0.000 2.931 530 C HA 0.585 5.045 4.460 -0.001 0.000 0.370 530 C C -0.336 174.706 174.990 0.087 0.000 1.071 530 C CA -0.622 58.428 59.018 0.052 0.000 1.266 530 C CB 0.895 28.747 27.740 0.186 0.000 1.691 530 C HN 0.916 nan 8.230 nan 0.000 0.511 531 A N 3.487 126.383 122.820 0.126 0.000 2.500 531 A HA 0.474 4.793 4.320 -0.001 0.000 0.285 531 A C 1.462 179.128 177.584 0.137 0.000 1.183 531 A CA 1.206 53.314 52.037 0.118 0.000 0.851 531 A CB -0.986 18.092 19.000 0.130 0.000 1.091 531 A HN 2.656 nan 8.150 nan 0.000 0.521 532 G N 1.537 110.338 108.800 0.000 0.000 2.184 532 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.206 532 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.206 532 G C 0.215 174.798 174.900 -0.528 0.000 0.995 532 G CA 0.140 45.137 45.100 -0.172 0.000 0.651 532 G HN 0.879 nan 8.290 nan 0.000 0.511 533 M N 2.264 121.650 119.600 -0.356 0.000 2.255 533 M HA 0.586 5.066 4.480 -0.001 0.000 0.336 533 M C 1.143 177.308 176.300 -0.226 0.000 1.135 533 M CA 0.744 55.824 55.300 -0.367 0.000 1.145 533 M CB 0.895 33.452 32.600 -0.072 0.000 1.473 533 M HN 0.513 nan 8.290 nan 0.000 0.462 534 T N -1.281 113.168 114.554 -0.173 0.000 2.905 534 T HA 0.352 4.701 4.350 -0.001 0.000 0.283 534 T C 0.443 175.116 174.700 -0.045 0.000 1.031 534 T CA -0.900 61.141 62.100 -0.099 0.000 1.002 534 T CB 0.991 69.805 68.868 -0.090 0.000 1.200 534 T HN 0.678 nan 8.240 nan 0.000 0.560 535 D N -0.302 120.080 120.400 -0.029 0.000 2.264 535 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 535 D C 1.621 177.926 176.300 0.008 0.000 0.966 535 D CA 0.981 54.974 54.000 -0.010 0.000 0.864 535 D CB 0.236 41.031 40.800 -0.009 0.000 0.933 535 D HN 0.574 nan 8.370 nan 0.000 0.499 536 K N 0.700 121.105 120.400 0.008 0.000 2.078 536 K HA 0.029 4.348 4.320 -0.001 0.000 0.203 536 K C 2.278 178.913 176.600 0.058 0.000 1.043 536 K CA 0.185 56.488 56.287 0.026 0.000 0.960 536 K CB 0.123 32.633 32.500 0.018 0.000 0.761 536 K HN -0.036 nan 8.250 nan 0.000 0.448 537 I N 1.844 122.452 120.570 0.064 0.000 2.335 537 I HA -0.286 3.883 4.170 -0.001 0.000 0.251 537 I C 2.493 178.724 176.117 0.190 0.000 1.129 537 I CA 1.176 62.568 61.300 0.153 0.000 1.402 537 I CB -0.222 37.863 38.000 0.142 0.000 1.069 537 I HN 0.283 nan 8.210 nan 0.000 0.424 538 K N 1.890 122.349 120.400 0.098 0.000 2.057 538 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 538 K C 1.952 178.614 176.600 0.104 0.000 1.050 538 K CA 1.349 57.683 56.287 0.078 0.000 0.935 538 K CB -0.005 32.508 32.500 0.021 0.000 0.715 538 K HN 0.205 nan 8.250 nan 0.000 0.439 539 K N 0.509 120.960 120.400 0.085 0.000 2.360 539 K HA -0.142 4.177 4.320 -0.001 0.000 0.201 539 K C 1.383 178.028 176.600 0.076 0.000 1.046 539 K CA 1.340 57.667 56.287 0.067 0.000 0.940 539 K CB 0.054 32.582 32.500 0.047 0.000 0.748 539 K HN 0.361 nan 8.250 nan 0.000 0.465 540 E N 0.338 120.623 120.200 0.142 0.000 2.472 540 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 540 E C -0.299 176.455 176.600 0.256 0.000 1.033 540 E CA -0.121 56.395 56.400 0.192 0.000 0.886 540 E CB 0.714 30.556 29.700 0.238 0.000 0.944 540 E HN -0.046 nan 8.360 nan 0.000 0.492 541 V N 1.547 121.557 119.914 0.159 0.000 2.686 541 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 541 V C 0.432 176.486 176.094 -0.067 0.000 1.057 541 V CA -0.128 62.166 62.300 -0.009 0.000 1.012 541 V CB 1.407 33.132 31.823 -0.164 0.000 1.006 541 V HN 0.227 nan 8.190 nan 0.000 0.477 542 T N -0.128 114.380 114.554 -0.076 0.000 2.711 542 T HA 0.450 4.799 4.350 -0.001 0.000 0.302 542 T C 0.375 175.092 174.700 0.030 0.000 1.373 542 T CA -0.501 61.500 62.100 -0.164 0.000 1.000 542 T CB 0.794 69.585 68.868 -0.128 0.000 1.483 542 T HN 0.070 nan 8.240 nan 0.000 0.499 543 F N 1.188 121.120 119.950 -0.029 0.000 2.126 543 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 543 F C 2.482 178.334 175.800 0.087 0.000 1.096 543 F CA 1.893 59.934 58.000 0.068 0.000 1.255 543 F CB -0.336 38.689 39.000 0.041 0.000 0.997 543 F HN 0.697 nan 8.300 nan 0.000 0.479 544 E N -0.701 119.633 120.200 0.222 0.000 2.478 544 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 544 E C 1.279 177.958 176.600 0.133 0.000 1.045 544 E CA 0.662 57.155 56.400 0.156 0.000 0.868 544 E CB -0.202 29.569 29.700 0.118 0.000 0.885 544 E HN 0.459 nan 8.360 nan 0.000 0.505 545 N N 0.145 118.934 118.700 0.148 0.000 2.254 545 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 545 N C -0.145 175.472 175.510 0.178 0.000 1.107 545 N CA -0.208 52.964 53.050 0.203 0.000 0.869 545 N CB -0.142 38.521 38.487 0.292 0.000 0.983 545 N HN -0.034 nan 8.380 nan 0.000 0.487 546 F N 3.367 123.243 119.950 -0.124 0.000 2.439 546 F HA 0.334 4.861 4.527 -0.001 0.000 0.356 546 F C 0.205 175.921 175.800 -0.141 0.000 1.161 546 F CA -0.797 57.044 58.000 -0.265 0.000 1.151 546 F CB -0.064 38.739 39.000 -0.329 0.000 1.222 546 F HN 0.139 nan 8.300 nan 0.000 0.558 547 K N 2.770 122.929 120.400 -0.402 0.000 2.615 547 K HA 0.485 4.805 4.320 -0.001 0.000 0.291 547 K C -1.823 174.610 176.600 -0.278 0.000 1.017 547 K CA -1.133 54.954 56.287 -0.334 0.000 0.882 547 K CB 0.946 33.377 32.500 -0.115 0.000 1.522 547 K HN -0.012 nan 8.250 nan 0.000 0.412 548 V N 1.535 121.319 119.914 -0.217 0.000 2.458 548 V HA 0.317 4.436 4.120 -0.001 0.000 0.287 548 V C 1.119 177.158 176.094 -0.091 0.000 1.009 548 V CA 1.664 63.869 62.300 -0.158 0.000 1.091 548 V CB -0.439 31.312 31.823 -0.119 0.000 0.960 548 V HN 1.123 nan 8.190 nan 0.000 0.476 549 G N 4.972 113.727 108.800 -0.075 0.000 3.753 549 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.196 549 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.196 549 G C 0.156 175.042 174.900 -0.023 0.000 1.538 549 G CA -0.185 44.885 45.100 -0.048 0.000 1.040 549 G HN 0.718 nan 8.290 nan 0.000 0.427 550 F N 3.668 123.540 119.950 -0.131 0.000 2.293 550 F HA 0.259 4.785 4.527 -0.001 0.000 0.433 550 F C 0.772 176.493 175.800 -0.130 0.000 0.900 550 F CA 1.138 59.081 58.000 -0.094 0.000 1.106 550 F CB 0.337 39.296 39.000 -0.068 0.000 0.859 550 F HN 0.897 nan 8.300 nan 0.000 0.525 551 S N 6.722 122.096 115.700 -0.544 0.000 2.570 551 S HA 0.913 5.383 4.470 -0.001 0.000 0.270 551 S C -1.244 173.119 174.600 -0.395 0.000 1.149 551 S CA -1.275 56.700 58.200 -0.374 0.000 0.837 551 S CB 2.766 65.837 63.200 -0.214 0.000 1.124 551 S HN 0.729 nan 8.310 nan 0.000 0.465 552 R N 0.370 120.777 120.500 -0.155 0.000 2.594 552 R HA 0.358 4.697 4.340 -0.001 0.000 0.265 552 R C -1.442 174.877 176.300 0.032 0.000 1.070 552 R CA -0.589 55.464 56.100 -0.079 0.000 0.909 552 R CB 1.569 31.838 30.300 -0.052 0.000 1.243 552 R HN 0.833 nan 8.270 nan 0.000 0.455 553 K N 2.499 122.907 120.400 0.013 0.000 3.006 553 K HA 0.313 4.632 4.320 -0.001 0.000 0.262 553 K C 0.475 177.102 176.600 0.044 0.000 1.289 553 K CA 0.190 56.499 56.287 0.036 0.000 1.245 553 K CB 0.125 32.633 32.500 0.013 0.000 1.614 553 K HN 0.370 nan 8.250 nan 0.000 0.322 554 M N 0.376 120.018 119.600 0.070 0.000 2.502 554 M HA 0.111 4.591 4.480 -0.001 0.000 0.351 554 M C 0.105 176.427 176.300 0.037 0.000 1.118 554 M CA -0.063 55.267 55.300 0.050 0.000 0.952 554 M CB 0.582 33.212 32.600 0.050 0.000 1.424 554 M HN -0.031 nan 8.290 nan 0.000 0.529 555 K N 2.542 122.975 120.400 0.054 0.000 2.423 555 K HA 0.387 4.707 4.320 -0.001 0.000 0.234 555 K C -2.734 173.887 176.600 0.034 0.000 1.051 555 K CA -1.621 54.676 56.287 0.016 0.000 1.021 555 K CB 1.003 33.513 32.500 0.015 0.000 1.474 555 K HN -0.102 nan 8.250 nan 0.000 0.474 556 P HA -0.033 nan 4.420 nan 0.000 0.264 556 P C -1.219 176.110 177.300 0.048 0.000 1.183 556 P CA 0.297 63.423 63.100 0.043 0.000 0.763 556 P CB 0.555 32.281 31.700 0.043 0.000 0.807 557 K N 4.079 124.517 120.400 0.064 0.000 2.422 557 K HA 0.413 4.732 4.320 -0.001 0.000 0.251 557 K C -2.688 173.967 176.600 0.092 0.000 0.933 557 K CA -2.333 53.997 56.287 0.072 0.000 0.798 557 K CB 1.582 34.123 32.500 0.069 0.000 1.238 557 K HN 0.177 nan 8.250 nan 0.000 0.428 558 P HA -0.043 nan 4.420 nan 0.000 0.258 558 P C -1.018 176.344 177.300 0.103 0.000 1.187 558 P CA 0.051 63.231 63.100 0.134 0.000 0.767 558 P CB 0.349 32.138 31.700 0.148 0.000 0.770 559 V N 5.423 125.391 119.914 0.090 0.000 2.340 559 V HA 0.139 4.259 4.120 -0.001 0.000 0.277 559 V C 0.278 176.392 176.094 0.033 0.000 1.017 559 V CA -0.566 61.772 62.300 0.062 0.000 0.820 559 V CB 0.859 32.715 31.823 0.055 0.000 1.028 559 V HN 0.453 nan 8.190 nan 0.000 0.436 560 Q N 3.179 122.994 119.800 0.026 0.000 2.274 560 Q HA 0.403 4.743 4.340 -0.001 0.000 0.280 560 Q C -0.042 175.926 176.000 -0.053 0.000 1.047 560 Q CA 0.008 55.789 55.803 -0.036 0.000 0.907 560 Q CB 1.525 30.258 28.738 -0.009 0.000 1.171 560 Q HN 0.739 nan 8.270 nan 0.000 0.381 561 V N -0.262 119.596 119.914 -0.094 0.000 3.158 561 V HA 0.628 4.748 4.120 -0.001 0.000 0.315 561 V C -2.728 173.302 176.094 -0.106 0.000 1.148 561 V CA -3.416 58.842 62.300 -0.071 0.000 1.042 561 V CB 1.498 33.299 31.823 -0.038 0.000 1.101 561 V HN 0.509 nan 8.190 nan 0.000 0.448 562 P HA 0.316 nan 4.420 nan 0.000 0.260 562 P C 0.877 178.125 177.300 -0.087 0.000 1.185 562 P CA 2.101 65.159 63.100 -0.070 0.000 0.763 562 P CB 0.416 32.096 31.700 -0.033 0.000 0.776 563 G N 2.210 110.937 108.800 -0.122 0.000 2.376 563 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.208 563 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.208 563 G C 0.476 175.152 174.900 -0.372 0.000 1.032 563 G CA 0.247 45.272 45.100 -0.125 0.000 0.641 563 G HN 0.893 nan 8.290 nan 0.000 0.503 564 G N -1.539 106.868 108.800 -0.656 0.000 3.019 564 G HA2 0.586 4.545 3.960 -0.001 0.000 0.125 564 G HA3 0.586 4.545 3.960 -0.001 0.000 0.125 564 G C -1.190 173.112 174.900 -0.997 0.000 1.193 564 G CA 0.956 45.166 45.100 -1.484 0.000 1.432 564 G HN 1.457 nan 8.290 nan 0.000 0.687 565 V N -0.293 119.007 119.914 -1.023 0.000 3.147 565 V HA 0.715 4.835 4.120 -0.001 0.000 0.299 565 V C -0.874 175.208 176.094 -0.020 0.000 1.302 565 V CA -0.580 61.520 62.300 -0.334 0.000 1.015 565 V CB 1.935 33.616 31.823 -0.238 0.000 1.086 565 V HN 0.752 nan 8.190 nan 0.000 0.437 566 V N 2.924 122.887 119.914 0.082 0.000 3.078 566 V HA 0.573 4.693 4.120 -0.001 0.000 0.311 566 V C -0.933 175.270 176.094 0.182 0.000 1.138 566 V CA -0.764 61.639 62.300 0.171 0.000 1.007 566 V CB 2.348 34.238 31.823 0.111 0.000 1.045 566 V HN 0.675 nan 8.190 nan 0.000 0.432 567 L N 2.762 124.098 121.223 0.188 0.000 2.283 567 L HA 0.529 4.869 4.340 -0.001 0.000 0.281 567 L C -0.679 176.249 176.870 0.097 0.000 1.033 567 L CA -0.573 54.352 54.840 0.141 0.000 0.848 567 L CB 1.404 43.541 42.059 0.130 0.000 1.226 567 L HN 0.348 nan 8.230 nan 0.000 0.429 568 V N 1.903 121.865 119.914 0.080 0.000 2.432 568 V HA 0.106 4.225 4.120 -0.001 0.000 0.275 568 V C 0.322 176.447 176.094 0.051 0.000 1.043 568 V CA -0.693 61.643 62.300 0.060 0.000 0.925 568 V CB 1.452 33.306 31.823 0.052 0.000 0.985 568 V HN 0.579 nan 8.190 nan 0.000 0.466 569 D N 4.315 124.739 120.400 0.041 0.000 2.376 569 D HA 0.013 4.652 4.640 -0.001 0.000 0.278 569 D C 0.142 176.465 176.300 0.039 0.000 1.384 569 D CA 0.724 54.746 54.000 0.036 0.000 1.033 569 D CB 0.388 41.201 40.800 0.022 0.000 1.102 569 D HN 0.589 nan 8.370 nan 0.000 0.530 570 D N 0.652 121.082 120.400 0.050 0.000 2.539 570 D HA 0.246 4.886 4.640 -0.001 0.000 0.280 570 D C -0.215 176.128 176.300 0.071 0.000 1.208 570 D CA -0.177 53.857 54.000 0.056 0.000 1.088 570 D CB 1.323 42.162 40.800 0.064 0.000 1.149 570 D HN 0.064 nan 8.370 nan 0.000 0.596 571 T N 0.427 115.028 114.554 0.077 0.000 2.907 571 T HA 0.405 4.754 4.350 -0.001 0.000 0.284 571 T C -0.576 174.227 174.700 0.173 0.000 1.004 571 T CA -0.385 61.769 62.100 0.089 0.000 1.063 571 T CB 0.713 69.604 68.868 0.038 0.000 0.992 571 T HN 0.210 nan 8.240 nan 0.000 0.483 572 F N 2.175 122.130 119.950 0.009 0.000 2.539 572 F HA 0.592 5.118 4.527 -0.001 0.000 0.318 572 F C -0.738 175.084 175.800 0.036 0.000 1.135 572 F CA -0.516 57.504 58.000 0.033 0.000 0.915 572 F CB 1.591 40.625 39.000 0.056 0.000 1.176 572 F HN 0.486 nan 8.300 nan 0.000 0.440 573 T N 7.148 121.300 114.554 -0.669 0.000 2.916 573 T HA 0.495 4.844 4.350 -0.001 0.000 0.298 573 T C -0.323 174.012 174.700 -0.608 0.000 1.031 573 T CA -0.525 61.243 62.100 -0.554 0.000 0.993 573 T CB 1.631 70.355 68.868 -0.240 0.000 1.045 573 T HN 0.448 nan 8.240 nan 0.000 0.454 574 I N 4.369 124.686 120.570 -0.422 0.000 2.329 574 I HA 0.220 4.389 4.170 -0.001 0.000 0.295 574 I C 0.837 176.844 176.117 -0.183 0.000 1.109 574 I CA -0.254 60.878 61.300 -0.281 0.000 1.297 574 I CB -0.071 37.798 38.000 -0.219 0.000 1.433 574 I HN 0.537 nan 8.210 nan 0.000 0.509 575 K N 0.000 120.316 120.400 -0.140 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 575 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 575 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543