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 1xi1_1_B 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 0.000 177.315 177.300 0.025 0.000 1.155 5 P CA 0.000 63.116 63.100 0.026 0.000 0.800 5 P CB 0.000 31.721 31.700 0.035 0.000 0.726 6 R N 1.673 122.191 120.500 0.029 0.000 2.265 6 R HA 0.487 4.838 4.340 0.017 0.000 0.314 6 R C -0.053 176.256 176.300 0.014 0.000 1.053 6 R CA -0.319 55.799 56.100 0.029 0.000 0.931 6 R CB 1.331 31.658 30.300 0.045 0.000 1.024 6 R HN 0.252 nan 8.270 nan 0.000 0.457 7 K N 2.384 122.800 120.400 0.027 0.000 2.138 7 K HA 0.325 4.655 4.320 0.017 0.000 0.251 7 K C 0.106 176.707 176.600 0.000 0.000 1.015 7 K CA 0.012 56.292 56.287 -0.010 0.000 0.917 7 K CB 0.764 33.305 32.500 0.068 0.000 1.021 7 K HN 0.357 nan 8.250 nan 0.000 0.485 8 M N 2.259 121.766 119.600 -0.156 0.000 2.213 8 M HA 0.312 4.802 4.480 0.017 0.000 0.286 8 M C -1.552 174.660 176.300 -0.147 0.000 1.008 8 M CA -0.678 54.602 55.300 -0.032 0.000 0.937 8 M CB 1.420 33.925 32.600 -0.158 0.000 1.600 8 M HN 0.422 nan 8.290 nan 0.000 0.450 9 Y N 0.034 120.447 120.300 0.189 0.000 2.562 9 Y HA 0.588 5.149 4.550 0.018 0.000 0.343 9 Y C 0.219 176.222 175.900 0.172 0.000 1.025 9 Y CA -0.938 57.281 58.100 0.198 0.000 1.082 9 Y CB 2.172 40.824 38.460 0.319 0.000 1.264 9 Y HN 0.571 nan 8.280 nan 0.000 0.478 10 S N 1.672 117.506 115.700 0.224 0.000 2.498 10 S HA 0.670 5.150 4.470 0.017 0.000 0.324 10 S C -1.001 173.559 174.600 -0.067 0.000 1.071 10 S CA -0.438 57.787 58.200 0.041 0.000 1.113 10 S CB -0.623 62.534 63.200 -0.073 0.000 0.976 10 S HN 0.687 nan 8.310 nan 0.000 0.462 11 C N 3.391 122.487 119.300 -0.340 0.000 2.505 11 C HA 1.064 5.535 4.460 0.017 0.000 0.358 11 C C 0.401 174.910 174.990 -0.802 0.000 1.226 11 C CA -0.542 58.066 59.018 -0.683 0.000 1.900 11 C CB 0.682 27.697 27.740 -1.209 0.000 2.306 11 C HN 1.093 nan 8.230 nan 0.000 0.512 12 A N 0.411 122.865 122.820 -0.610 0.000 2.605 12 A HA 0.816 5.146 4.320 0.017 0.000 0.294 12 A C -1.464 176.035 177.584 -0.142 0.000 1.062 12 A CA -0.371 51.504 52.037 -0.271 0.000 0.682 12 A CB 0.674 19.574 19.000 -0.167 0.000 1.278 12 A HN 0.741 nan 8.150 nan 0.000 0.410 13 F N 0.496 120.444 119.950 -0.004 0.000 2.579 13 F HA 0.638 5.177 4.527 0.020 0.000 0.324 13 F C 0.173 175.812 175.800 -0.269 0.000 1.058 13 F CA -0.802 57.077 58.000 -0.202 0.000 0.944 13 F CB 2.115 40.934 39.000 -0.301 0.000 1.245 13 F HN 0.437 nan 8.300 nan 0.000 0.477 14 E N 1.736 121.767 120.200 -0.281 0.000 2.216 14 E HA 0.270 4.630 4.350 0.017 0.000 0.260 14 E C -0.791 175.456 176.600 -0.587 0.000 0.880 14 E CA -0.320 55.767 56.400 -0.521 0.000 0.765 14 E CB 2.067 31.086 29.700 -1.136 0.000 1.174 14 E HN 0.697 nan 8.360 nan 0.000 0.417 15 T N -0.583 113.925 114.554 -0.078 0.000 2.940 15 T HA 0.573 4.933 4.350 0.017 0.000 0.288 15 T C 0.486 175.448 174.700 0.438 0.000 1.045 15 T CA -0.610 61.553 62.100 0.104 0.000 1.018 15 T CB 1.492 70.303 68.868 -0.095 0.000 1.151 15 T HN 0.073 nan 8.240 nan 0.000 0.529 16 T N 1.405 116.188 114.554 0.383 0.000 2.828 16 T HA 0.391 4.751 4.350 0.017 0.000 0.290 16 T C 1.522 176.350 174.700 0.213 0.000 1.019 16 T CA -0.045 62.211 62.100 0.261 0.000 1.031 16 T CB 0.860 69.838 68.868 0.183 0.000 1.001 16 T HN 0.940 nan 8.240 nan 0.000 0.531 17 T N -1.880 112.756 114.554 0.137 0.000 3.044 17 T HA 0.267 4.627 4.350 0.017 0.000 0.260 17 T C 0.401 175.153 174.700 0.086 0.000 1.019 17 T CA -0.291 61.875 62.100 0.109 0.000 0.921 17 T CB 0.087 68.992 68.868 0.061 0.000 1.053 17 T HN 0.265 nan 8.240 nan 0.000 0.533 18 K N 1.464 121.912 120.400 0.079 0.000 2.258 18 K HA 0.389 4.720 4.320 0.017 0.000 0.284 18 K C 0.873 177.506 176.600 0.056 0.000 1.051 18 K CA -0.332 55.991 56.287 0.059 0.000 0.923 18 K CB 1.810 34.338 32.500 0.046 0.000 1.046 18 K HN -0.109 nan 8.250 nan 0.000 0.474 19 V N 3.026 122.965 119.914 0.042 0.000 2.392 19 V HA -0.251 3.879 4.120 0.017 0.000 0.249 19 V C 1.239 177.346 176.094 0.021 0.000 1.059 19 V CA 1.813 64.131 62.300 0.030 0.000 1.051 19 V CB -0.481 31.356 31.823 0.024 0.000 0.658 19 V HN 0.732 nan 8.190 nan 0.000 0.455 20 E N -0.260 119.955 120.200 0.024 0.000 2.478 20 E HA 0.039 4.399 4.350 0.017 0.000 0.194 20 E C 0.522 177.138 176.600 0.027 0.000 1.045 20 E CA 0.443 56.855 56.400 0.020 0.000 0.868 20 E CB -0.037 29.674 29.700 0.018 0.000 0.885 20 E HN 0.549 nan 8.360 nan 0.000 0.505 21 D N 0.095 120.518 120.400 0.039 0.000 2.772 21 D HA 0.087 4.737 4.640 0.017 0.000 0.326 21 D C -1.517 174.830 176.300 0.079 0.000 1.207 21 D CA -0.618 53.413 54.000 0.051 0.000 0.777 21 D CB -0.066 40.761 40.800 0.045 0.000 1.169 21 D HN 0.101 nan 8.370 nan 0.000 0.506 22 C N 3.391 122.738 119.300 0.078 0.000 2.394 22 C HA 0.820 5.290 4.460 0.017 0.000 0.362 22 C C -0.081 175.018 174.990 0.181 0.000 1.268 22 C CA -0.195 58.899 59.018 0.126 0.000 1.828 22 C CB -1.291 26.476 27.740 0.046 0.000 2.442 22 C HN 0.632 nan 8.230 nan 0.000 0.549 23 R N 3.672 124.340 120.500 0.279 0.000 2.712 23 R HA 0.548 4.899 4.340 0.017 0.000 0.272 23 R C -2.168 174.252 176.300 0.200 0.000 1.032 23 R CA -0.868 55.397 56.100 0.276 0.000 0.874 23 R CB 0.755 31.164 30.300 0.181 0.000 1.256 23 R HN 0.290 nan 8.270 nan 0.000 0.468 24 V N 3.140 123.067 119.914 0.020 0.000 2.408 24 V HA 0.135 4.265 4.120 0.017 0.000 0.267 24 V C 0.619 176.702 176.094 -0.017 0.000 1.047 24 V CA -0.260 61.898 62.300 -0.238 0.000 0.937 24 V CB 0.550 32.016 31.823 -0.597 0.000 0.999 24 V HN 0.842 nan 8.190 nan 0.000 0.472 25 W N 4.292 125.573 121.300 -0.033 0.000 3.211 25 W HA 0.693 5.367 4.660 0.023 0.000 0.292 25 W C -0.051 176.511 176.519 0.072 0.000 1.268 25 W CA 0.240 57.612 57.345 0.045 0.000 1.702 25 W CB 0.141 29.627 29.460 0.044 0.000 1.092 25 W HN 0.583 nan 8.180 nan 0.000 0.643 26 A N 1.335 123.874 122.820 -0.468 0.000 2.577 26 A HA 0.604 4.934 4.320 0.017 0.000 0.297 26 A C -1.910 175.482 177.584 -0.320 0.000 1.060 26 A CA -0.668 51.102 52.037 -0.444 0.000 0.697 26 A CB 0.654 19.188 19.000 -0.776 0.000 1.281 26 A HN 0.398 nan 8.150 nan 0.000 0.402 27 Y N -0.357 119.797 120.300 -0.245 0.000 2.669 27 Y HA 0.940 5.499 4.550 0.016 0.000 0.335 27 Y C -0.023 175.707 175.900 -0.284 0.000 1.116 27 Y CA -1.115 56.868 58.100 -0.194 0.000 1.081 27 Y CB 1.189 39.532 38.460 -0.195 0.000 1.297 27 Y HN 1.583 nan 8.280 nan 0.000 0.484 28 G N 0.679 109.423 108.800 -0.092 0.000 2.733 28 G HA2 0.500 4.470 3.960 0.017 0.000 0.297 28 G HA3 0.500 4.470 3.960 0.017 0.000 0.297 28 G C -2.538 172.260 174.900 -0.171 0.000 1.452 28 G CA -0.773 44.164 45.100 -0.271 0.000 0.940 28 G HN 1.178 nan 8.290 nan 0.000 0.547 29 Y N -0.635 119.605 120.300 -0.099 0.000 2.524 29 Y HA 0.877 5.438 4.550 0.018 0.000 0.347 29 Y C -0.750 175.204 175.900 0.090 0.000 1.005 29 Y CA -2.238 55.822 58.100 -0.066 0.000 1.025 29 Y CB 2.126 40.452 38.460 -0.223 0.000 1.275 29 Y HN 0.689 nan 8.280 nan 0.000 0.460 30 M N 3.303 123.157 119.600 0.423 0.000 2.386 30 M HA 0.401 4.892 4.480 0.017 0.000 0.293 30 M C -1.692 174.792 176.300 0.307 0.000 1.120 30 M CA -0.590 54.913 55.300 0.338 0.000 0.909 30 M CB 2.042 34.640 32.600 -0.003 0.000 1.661 30 M HN 0.991 nan 8.290 nan 0.000 0.452 31 N N 4.068 122.888 118.700 0.199 0.000 2.406 31 N HA 0.148 4.899 4.740 0.017 0.000 0.265 31 N C 0.878 176.349 175.510 -0.065 0.000 1.203 31 N CA -0.117 52.795 53.050 -0.230 0.000 0.945 31 N CB 0.445 38.831 38.487 -0.167 0.000 1.165 31 N HN 0.710 nan 8.380 nan 0.000 0.485 32 I N 2.488 122.973 120.570 -0.142 0.000 2.229 32 I HA -0.353 3.827 4.170 0.017 0.000 0.250 32 I C 1.749 177.935 176.117 0.115 0.000 1.096 32 I CA 1.570 62.837 61.300 -0.055 0.000 1.358 32 I CB -0.160 37.730 38.000 -0.183 0.000 1.047 32 I HN 0.713 nan 8.210 nan 0.000 0.422 33 E N -0.576 119.608 120.200 -0.026 0.000 2.170 33 E HA -0.103 4.257 4.350 0.017 0.000 0.191 33 E C 0.577 177.159 176.600 -0.029 0.000 0.981 33 E CA 0.465 56.840 56.400 -0.042 0.000 0.830 33 E CB 0.246 29.893 29.700 -0.089 0.000 0.775 33 E HN 0.229 nan 8.360 nan 0.000 0.470 34 D N -0.246 120.180 120.400 0.043 0.000 2.432 34 D HA 0.066 4.716 4.640 0.017 0.000 0.265 34 D C -0.238 176.184 176.300 0.204 0.000 1.160 34 D CA -0.313 53.722 54.000 0.059 0.000 0.911 34 D CB 0.117 40.943 40.800 0.044 0.000 1.052 34 D HN 0.207 nan 8.370 nan 0.000 0.508 35 H N 0.740 119.823 119.070 0.021 0.000 2.568 35 H HA -0.051 4.516 4.556 0.018 0.000 0.275 35 H C 1.777 177.184 175.328 0.131 0.000 1.028 35 H CA 0.549 56.621 56.048 0.040 0.000 1.173 35 H CB 0.507 30.257 29.762 -0.020 0.000 1.335 35 H HN 0.264 nan 8.280 nan 0.000 0.614 36 S N 0.044 115.900 115.700 0.261 0.000 2.503 36 S HA -0.066 4.414 4.470 0.017 0.000 0.217 36 S C 0.810 175.584 174.600 0.290 0.000 0.999 36 S CA -0.261 58.100 58.200 0.268 0.000 0.914 36 S CB 0.357 63.646 63.200 0.148 0.000 0.782 36 S HN 0.376 nan 8.310 nan 0.000 0.520 37 E N 0.827 121.192 120.200 0.275 0.000 2.089 37 E HA 0.430 4.791 4.350 0.017 0.000 0.284 37 E C -1.360 175.469 176.600 0.380 0.000 1.023 37 E CA -0.769 55.781 56.400 0.249 0.000 0.819 37 E CB 0.502 30.358 29.700 0.260 0.000 1.076 37 E HN 0.616 nan 8.360 nan 0.000 0.396 38 Y N 1.388 121.763 120.300 0.126 0.000 2.662 38 Y HA 0.527 5.086 4.550 0.015 0.000 0.334 38 Y C -1.820 173.890 175.900 -0.316 0.000 1.185 38 Y CA -1.334 56.733 58.100 -0.055 0.000 1.074 38 Y CB 1.032 39.436 38.460 -0.093 0.000 1.330 38 Y HN 0.276 nan 8.280 nan 0.000 0.458 39 K N 2.501 122.453 120.400 -0.747 0.000 2.498 39 K HA 0.790 5.120 4.320 0.017 0.000 0.254 39 K C -2.205 174.015 176.600 -0.632 0.000 0.933 39 K CA -0.698 55.166 56.287 -0.705 0.000 0.806 39 K CB 2.086 34.119 32.500 -0.778 0.000 1.301 39 K HN 0.839 nan 8.250 nan 0.000 0.432 40 I N 2.993 123.271 120.570 -0.487 0.000 2.468 40 I HA 0.469 4.649 4.170 0.017 0.000 0.285 40 I C -0.098 175.633 176.117 -0.642 0.000 1.039 40 I CA -0.687 60.209 61.300 -0.674 0.000 1.074 40 I CB 2.041 39.611 38.000 -0.717 0.000 1.228 40 I HN 0.793 nan 8.210 nan 0.000 0.436 41 G N 3.461 111.494 108.800 -1.278 0.000 2.818 41 G HA2 0.315 4.286 3.960 0.017 0.000 0.286 41 G HA3 0.315 4.286 3.960 0.017 0.000 0.286 41 G C -0.461 174.183 174.900 -0.427 0.000 1.364 41 G CA -0.470 44.211 45.100 -0.699 0.000 0.938 41 G HN 0.609 nan 8.290 nan 0.000 0.490 42 N N -1.291 117.407 118.700 -0.002 0.000 2.338 42 N HA 0.176 4.926 4.740 0.017 0.000 0.251 42 N C -0.466 175.174 175.510 0.216 0.000 1.199 42 N CA -0.239 52.891 53.050 0.134 0.000 0.879 42 N CB 1.166 39.771 38.487 0.197 0.000 1.159 42 N HN 0.366 nan 8.380 nan 0.000 0.514 43 S N 0.569 116.457 115.700 0.312 0.000 2.776 43 S HA 0.283 4.763 4.470 0.017 0.000 0.284 43 S C 0.445 175.154 174.600 0.181 0.000 1.160 43 S CA -0.737 57.605 58.200 0.235 0.000 1.051 43 S CB 0.624 63.947 63.200 0.205 0.000 1.037 43 S HN 0.159 nan 8.310 nan 0.000 0.485 44 L N 4.669 125.931 121.223 0.065 0.000 2.191 44 L HA 0.076 4.426 4.340 0.017 0.000 0.212 44 L C 1.454 178.250 176.870 -0.124 0.000 1.103 44 L CA 2.153 56.949 54.840 -0.073 0.000 0.769 44 L CB -0.433 41.546 42.059 -0.133 0.000 0.908 44 L HN 0.696 nan 8.230 nan 0.000 0.438 45 D N -0.509 119.899 120.400 0.013 0.000 2.117 45 D HA -0.226 4.425 4.640 0.017 0.000 0.197 45 D C 2.073 178.347 176.300 -0.043 0.000 0.987 45 D CA 1.500 55.535 54.000 0.059 0.000 0.829 45 D CB -0.001 40.929 40.800 0.218 0.000 0.961 45 D HN 0.542 nan 8.370 nan 0.000 0.460 46 E N -0.718 119.495 120.200 0.021 0.000 2.051 46 E HA -0.195 4.166 4.350 0.017 0.000 0.192 46 E C 1.908 178.453 176.600 -0.092 0.000 0.991 46 E CA 0.567 56.984 56.400 0.029 0.000 0.799 46 E CB -0.179 29.610 29.700 0.148 0.000 0.748 46 E HN 0.238 nan 8.360 nan 0.000 0.449 47 F N 1.046 120.724 119.950 -0.453 0.000 2.095 47 F HA -0.233 4.304 4.527 0.016 0.000 0.298 47 F C 2.081 177.728 175.800 -0.255 0.000 1.104 47 F CA 1.473 59.115 58.000 -0.597 0.000 1.232 47 F CB -0.179 38.313 39.000 -0.845 0.000 0.987 47 F HN 0.081 nan 8.300 nan 0.000 0.475 48 M N 0.390 119.598 119.600 -0.653 0.000 2.229 48 M HA -0.056 4.434 4.480 0.017 0.000 0.264 48 M C 2.511 178.411 176.300 -0.666 0.000 1.063 48 M CA 1.392 56.119 55.300 -0.954 0.000 1.114 48 M CB -2.094 29.410 32.600 -1.827 0.000 1.387 48 M HN 0.323 nan 8.290 nan 0.000 0.420 49 A N -0.777 121.807 122.820 -0.393 0.000 1.908 49 A HA -0.227 4.103 4.320 0.017 0.000 0.218 49 A C 2.080 179.583 177.584 -0.135 0.000 1.181 49 A CA 1.668 53.615 52.037 -0.150 0.000 0.627 49 A CB -1.253 17.739 19.000 -0.013 0.000 0.818 49 A HN 0.682 nan 8.150 nan 0.000 0.445 50 W N 0.655 121.740 121.300 -0.358 0.000 2.379 50 W HA -0.152 4.520 4.660 0.019 0.000 0.307 50 W C 1.942 178.171 176.519 -0.483 0.000 1.200 50 W CA 2.128 59.251 57.345 -0.370 0.000 1.297 50 W CB -0.514 28.723 29.460 -0.372 0.000 1.140 50 W HN 0.090 nan 8.180 nan 0.000 0.507 51 V N 1.732 121.277 119.914 -0.614 0.000 2.282 51 V HA -0.375 3.755 4.120 0.017 0.000 0.249 51 V C 2.420 178.154 176.094 -0.600 0.000 1.057 51 V CA 2.250 64.069 62.300 -0.803 0.000 1.032 51 V CB -1.190 30.198 31.823 -0.726 0.000 0.645 51 V HN 0.290 nan 8.190 nan 0.000 0.447 52 L N -0.749 120.221 121.223 -0.422 0.000 2.191 52 L HA -0.187 4.163 4.340 0.017 0.000 0.212 52 L C 2.484 179.219 176.870 -0.225 0.000 1.103 52 L CA 1.624 56.318 54.840 -0.242 0.000 0.769 52 L CB -0.591 41.414 42.059 -0.089 0.000 0.908 52 L HN 0.378 nan 8.230 nan 0.000 0.438 53 K N -0.334 119.884 120.400 -0.304 0.000 2.128 53 K HA 0.043 4.373 4.320 0.017 0.000 0.202 53 K C 1.030 177.421 176.600 -0.349 0.000 1.050 53 K CA 0.351 56.483 56.287 -0.258 0.000 0.966 53 K CB 0.063 32.444 32.500 -0.198 0.000 0.759 53 K HN -0.010 nan 8.250 nan 0.000 0.454 54 V N 4.283 123.819 119.914 -0.630 0.000 1.983 54 V HA -0.057 4.073 4.120 0.017 0.000 0.237 54 V C -0.022 175.809 176.094 -0.437 0.000 1.601 54 V CA 0.494 62.391 62.300 -0.671 0.000 1.566 54 V CB -1.498 29.493 31.823 -1.385 0.000 1.557 54 V HN 0.283 nan 8.190 nan 0.000 0.500 55 Q N 2.481 122.131 119.800 -0.249 0.000 2.575 55 Q HA 0.193 4.544 4.340 0.017 0.000 0.277 55 Q C 0.539 176.465 176.000 -0.123 0.000 1.334 55 Q CA 0.556 56.267 55.803 -0.154 0.000 0.972 55 Q CB -0.142 28.553 28.738 -0.071 0.000 1.473 55 Q HN 0.849 nan 8.270 nan 0.000 0.505 56 A N 2.055 124.776 122.820 -0.165 0.000 2.583 56 A HA 0.581 4.911 4.320 0.017 0.000 0.299 56 A C -1.488 176.060 177.584 -0.060 0.000 1.258 56 A CA -0.944 51.057 52.037 -0.060 0.000 0.682 56 A CB 1.402 20.435 19.000 0.055 0.000 1.332 56 A HN 0.366 nan 8.150 nan 0.000 0.485 57 D N 1.263 121.705 120.400 0.070 0.000 2.344 57 D HA 0.581 5.231 4.640 0.017 0.000 0.239 57 D C -0.777 175.639 176.300 0.193 0.000 1.064 57 D CA 0.178 54.251 54.000 0.123 0.000 0.829 57 D CB 1.282 42.230 40.800 0.246 0.000 1.129 57 D HN 0.444 nan 8.370 nan 0.000 0.506 58 L N 1.617 122.891 121.223 0.085 0.000 2.334 58 L HA 0.528 4.878 4.340 0.017 0.000 0.272 58 L C -0.846 176.046 176.870 0.038 0.000 1.020 58 L CA -1.050 53.899 54.840 0.182 0.000 0.812 58 L CB 0.993 43.166 42.059 0.189 0.000 1.264 58 L HN 0.236 nan 8.230 nan 0.000 0.439 59 Y N 0.857 121.244 120.300 0.145 0.000 2.391 59 Y HA 0.540 5.100 4.550 0.016 0.000 0.341 59 Y C -0.680 175.203 175.900 -0.028 0.000 0.965 59 Y CA -0.477 57.720 58.100 0.161 0.000 1.067 59 Y CB 1.953 40.500 38.460 0.146 0.000 1.199 59 Y HN 0.252 nan 8.280 nan 0.000 0.450 60 F N 1.181 121.242 119.950 0.185 0.000 2.520 60 F HA 0.327 4.863 4.527 0.015 0.000 0.322 60 F C -0.136 175.736 175.800 0.121 0.000 1.103 60 F CA -0.983 57.060 58.000 0.071 0.000 0.926 60 F CB 1.277 40.245 39.000 -0.054 0.000 1.154 60 F HN 0.481 nan 8.300 nan 0.000 0.453 61 H N 3.410 122.576 119.070 0.160 0.000 2.934 61 H HA 0.225 4.791 4.556 0.017 0.000 0.273 61 H C -0.132 175.243 175.328 0.078 0.000 1.121 61 H CA 0.027 56.131 56.048 0.094 0.000 1.451 61 H CB 0.034 29.814 29.762 0.028 0.000 1.469 61 H HN 0.569 nan 8.280 nan 0.000 0.476 62 N N 3.743 122.356 118.700 -0.144 0.000 2.890 62 N HA -0.185 4.565 4.740 0.017 0.000 0.257 62 N C 0.295 175.776 175.510 -0.047 0.000 1.111 62 N CA 0.358 53.336 53.050 -0.120 0.000 0.669 62 N CB -1.255 37.164 38.487 -0.115 0.000 0.950 62 N HN 0.535 nan 8.380 nan 0.000 0.568 63 L N 1.848 123.050 121.223 -0.035 0.000 2.127 63 L HA -0.046 4.304 4.340 0.017 0.000 0.211 63 L C 2.232 178.859 176.870 -0.404 0.000 1.089 63 L CA 2.427 57.220 54.840 -0.078 0.000 0.757 63 L CB -0.425 41.688 42.059 0.090 0.000 0.899 63 L HN 0.567 nan 8.230 nan 0.000 0.434 64 K N -1.640 118.451 120.400 -0.515 0.000 2.218 64 K HA -0.264 4.066 4.320 0.017 0.000 0.205 64 K C 1.969 178.060 176.600 -0.849 0.000 1.046 64 K CA 1.837 57.410 56.287 -1.190 0.000 0.933 64 K CB -0.257 31.922 32.500 -0.536 0.000 0.728 64 K HN 0.404 nan 8.250 nan 0.000 0.454 65 F N 0.296 119.943 119.950 -0.506 0.000 2.148 65 F HA 0.141 4.677 4.527 0.015 0.000 0.285 65 F C 2.099 177.814 175.800 -0.142 0.000 1.092 65 F CA 1.089 58.938 58.000 -0.251 0.000 1.218 65 F CB -0.637 38.288 39.000 -0.125 0.000 1.059 65 F HN 0.000 nan 8.300 nan 0.000 0.490 66 A N 0.359 123.097 122.820 -0.137 0.000 1.940 66 A HA -0.075 4.256 4.320 0.017 0.000 0.219 66 A C 2.363 179.771 177.584 -0.294 0.000 1.176 66 A CA 1.686 53.554 52.037 -0.283 0.000 0.631 66 A CB -1.887 16.620 19.000 -0.822 0.000 0.814 66 A HN 0.542 nan 8.150 nan 0.000 0.446 67 G N -0.912 107.620 108.800 -0.446 0.000 2.498 67 G HA2 0.065 4.035 3.960 0.017 0.000 0.219 67 G HA3 0.065 4.035 3.960 0.017 0.000 0.219 67 G C 1.523 176.346 174.900 -0.129 0.000 1.119 67 G CA 1.277 46.214 45.100 -0.271 0.000 0.766 67 G HN 0.761 nan 8.290 nan 0.000 0.552 68 A N 0.606 123.244 122.820 -0.303 0.000 1.874 68 A HA 0.246 4.576 4.320 0.017 0.000 0.214 68 A C 2.038 179.554 177.584 -0.113 0.000 1.189 68 A CA 0.969 52.929 52.037 -0.128 0.000 0.615 68 A CB -0.439 18.383 19.000 -0.296 0.000 0.830 68 A HN 0.250 nan 8.150 nan 0.000 0.443 69 F N 0.311 120.155 119.950 -0.178 0.000 2.216 69 F HA -0.100 4.437 4.527 0.016 0.000 0.300 69 F C 2.091 177.886 175.800 -0.008 0.000 1.085 69 F CA 1.061 58.987 58.000 -0.123 0.000 1.326 69 F CB -0.429 38.435 39.000 -0.226 0.000 1.027 69 F HN 0.132 nan 8.300 nan 0.000 0.497 70 I N -0.193 120.502 120.570 0.208 0.000 2.202 70 I HA -0.280 3.900 4.170 0.017 0.000 0.242 70 I C 2.325 178.503 176.117 0.102 0.000 1.091 70 I CA 1.145 62.544 61.300 0.165 0.000 1.368 70 I CB -0.404 37.650 38.000 0.090 0.000 1.058 70 I HN 0.056 nan 8.210 nan 0.000 0.410 71 I N 0.734 121.332 120.570 0.047 0.000 2.394 71 I HA -0.253 3.927 4.170 0.017 0.000 0.251 71 I C 1.952 178.075 176.117 0.010 0.000 1.136 71 I CA 1.488 62.751 61.300 -0.061 0.000 1.425 71 I CB -1.023 36.995 38.000 0.029 0.000 1.079 71 I HN 0.307 nan 8.210 nan 0.000 0.425 72 N N 0.362 119.082 118.700 0.034 0.000 2.166 72 N HA -0.233 4.517 4.740 0.017 0.000 0.186 72 N C 1.579 177.122 175.510 0.055 0.000 1.019 72 N CA 1.361 54.416 53.050 0.007 0.000 0.856 72 N CB -0.331 38.126 38.487 -0.050 0.000 0.993 72 N HN 0.428 nan 8.380 nan 0.000 0.426 73 W N 0.899 122.180 121.300 -0.032 0.000 2.409 73 W HA 0.072 4.740 4.660 0.014 0.000 0.299 73 W C 1.618 178.131 176.519 -0.011 0.000 1.203 73 W CA 0.819 58.156 57.345 -0.014 0.000 1.298 73 W CB -0.272 29.181 29.460 -0.012 0.000 1.127 73 W HN -0.006 nan 8.180 nan 0.000 0.528 74 L N 0.410 121.753 121.223 0.201 0.000 2.012 74 L HA -0.241 4.109 4.340 0.017 0.000 0.210 74 L C 2.589 179.519 176.870 0.100 0.000 1.073 74 L CA 1.491 56.380 54.840 0.081 0.000 0.748 74 L CB -0.955 41.046 42.059 -0.097 0.000 0.891 74 L HN -0.073 nan 8.230 nan 0.000 0.431 75 E N 0.259 120.524 120.200 0.107 0.000 2.204 75 E HA -0.186 4.174 4.350 0.017 0.000 0.195 75 E C 2.198 178.805 176.600 0.012 0.000 0.990 75 E CA 1.052 57.532 56.400 0.133 0.000 0.821 75 E CB -0.056 29.715 29.700 0.119 0.000 0.750 75 E HN 0.502 nan 8.360 nan 0.000 0.477 76 R N 0.228 120.659 120.500 -0.116 0.000 2.276 76 R HA 0.112 4.462 4.340 0.017 0.000 0.196 76 R C 0.618 176.767 176.300 -0.252 0.000 0.961 76 R CA 0.142 56.136 56.100 -0.177 0.000 1.024 76 R CB 0.280 30.444 30.300 -0.228 0.000 0.940 76 R HN -0.010 nan 8.270 nan 0.000 0.480 77 N N 0.298 118.805 118.700 -0.322 0.000 2.610 77 N HA 0.106 4.856 4.740 0.017 0.000 0.309 77 N C 0.084 175.590 175.510 -0.007 0.000 1.536 77 N CA 0.359 53.222 53.050 -0.313 0.000 0.954 77 N CB 1.702 39.662 38.487 -0.879 0.000 1.310 77 N HN 0.309 nan 8.380 nan 0.000 0.502 78 G N 0.391 109.190 108.800 -0.002 0.000 2.159 78 G HA2 -0.282 3.689 3.960 0.017 0.000 0.256 78 G HA3 -0.282 3.689 3.960 0.017 0.000 0.256 78 G C -0.230 174.613 174.900 -0.094 0.000 0.977 78 G CA -0.044 45.028 45.100 -0.047 0.000 0.652 78 G HN 0.324 nan 8.290 nan 0.000 0.531 79 F N 1.129 121.104 119.950 0.042 0.000 2.469 79 F HA 0.664 5.201 4.527 0.017 0.000 0.332 79 F C 0.604 176.520 175.800 0.192 0.000 1.103 79 F CA -0.487 57.600 58.000 0.144 0.000 0.979 79 F CB 1.843 40.997 39.000 0.256 0.000 1.137 79 F HN 0.244 nan 8.300 nan 0.000 0.463 80 K N 1.249 121.811 120.400 0.270 0.000 2.435 80 K HA 0.397 4.727 4.320 0.017 0.000 0.251 80 K C -1.509 174.975 176.600 -0.194 0.000 0.954 80 K CA -0.961 55.402 56.287 0.126 0.000 0.820 80 K CB 1.727 34.262 32.500 0.057 0.000 1.292 80 K HN 0.626 nan 8.250 nan 0.000 0.436 81 W N 1.994 122.977 121.300 -0.528 0.000 2.193 81 W HA 0.186 4.855 4.660 0.016 0.000 0.338 81 W C -0.376 175.925 176.519 -0.363 0.000 1.310 81 W CA 1.057 57.926 57.345 -0.794 0.000 1.243 81 W CB 0.883 30.074 29.460 -0.448 0.000 1.165 81 W HN 0.591 nan 8.180 nan 0.000 0.566 82 S N 4.668 119.758 115.700 -1.015 0.000 2.750 82 S HA 0.489 4.969 4.470 0.017 0.000 0.276 82 S C 0.478 174.414 174.600 -1.108 0.000 1.165 82 S CA -0.137 57.622 58.200 -0.735 0.000 1.047 82 S CB 0.917 63.894 63.200 -0.371 0.000 1.056 82 S HN 0.880 nan 8.310 nan 0.000 0.481 83 A N 3.178 125.371 122.820 -1.045 0.000 2.076 83 A HA -0.006 4.324 4.320 0.017 0.000 0.220 83 A C 0.857 178.242 177.584 -0.331 0.000 1.160 83 A CA 1.755 53.378 52.037 -0.690 0.000 0.653 83 A CB -0.337 18.609 19.000 -0.089 0.000 0.801 83 A HN 0.889 nan 8.150 nan 0.000 0.455 84 D N -1.844 118.406 120.400 -0.251 0.000 2.886 84 D HA 0.357 5.007 4.640 0.017 0.000 0.355 84 D C 0.515 176.760 176.300 -0.092 0.000 1.274 84 D CA -0.133 53.788 54.000 -0.132 0.000 0.836 84 D CB -0.928 39.825 40.800 -0.077 0.000 1.109 84 D HN 0.477 nan 8.370 nan 0.000 0.488 85 G N 1.361 110.096 108.800 -0.109 0.000 2.142 85 G HA2 -0.239 3.731 3.960 0.017 0.000 0.255 85 G HA3 -0.239 3.731 3.960 0.017 0.000 0.255 85 G C -0.088 174.844 174.900 0.054 0.000 0.803 85 G CA 0.263 45.345 45.100 -0.031 0.000 1.195 85 G HN 0.517 nan 8.290 nan 0.000 0.366 86 L N 2.419 123.637 121.223 -0.008 0.000 2.360 86 L HA 0.461 4.811 4.340 0.017 0.000 0.271 86 L C -1.746 175.141 176.870 0.028 0.000 1.057 86 L CA -2.535 52.313 54.840 0.014 0.000 0.803 86 L CB 1.573 43.607 42.059 -0.042 0.000 1.207 86 L HN 0.045 nan 8.230 nan 0.000 0.445 87 P HA 0.035 nan 4.420 nan 0.000 0.267 87 P C -0.648 176.606 177.300 -0.076 0.000 1.200 87 P CA 0.208 63.317 63.100 0.015 0.000 0.772 87 P CB 0.233 31.945 31.700 0.019 0.000 0.855 88 N N -1.075 117.550 118.700 -0.125 0.000 2.740 88 N HA -0.147 4.603 4.740 0.017 0.000 0.248 88 N C -0.446 174.866 175.510 -0.331 0.000 1.062 88 N CA 1.679 54.429 53.050 -0.500 0.000 0.704 88 N CB -1.649 36.492 38.487 -0.577 0.000 0.968 88 N HN 0.625 nan 8.380 nan 0.000 0.547 89 T N -3.470 111.141 114.554 0.094 0.000 2.841 89 T HA 0.721 5.081 4.350 0.017 0.000 0.296 89 T C -0.968 173.911 174.700 0.298 0.000 1.166 89 T CA -0.982 61.210 62.100 0.153 0.000 1.007 89 T CB 2.113 70.934 68.868 -0.077 0.000 1.253 89 T HN 0.308 nan 8.240 nan 0.000 0.511 90 Y N -0.036 120.317 120.300 0.089 0.000 2.524 90 Y HA 0.850 5.411 4.550 0.018 0.000 0.347 90 Y C -0.905 174.838 175.900 -0.263 0.000 1.005 90 Y CA -1.272 56.823 58.100 -0.009 0.000 1.025 90 Y CB 1.258 39.752 38.460 0.056 0.000 1.275 90 Y HN 0.871 nan 8.280 nan 0.000 0.460 91 N N 0.703 119.318 118.700 -0.142 0.000 2.432 91 N HA 0.787 5.538 4.740 0.017 0.000 0.292 91 N C -1.129 174.435 175.510 0.091 0.000 1.193 91 N CA 0.092 52.914 53.050 -0.380 0.000 0.878 91 N CB 2.158 40.461 38.487 -0.307 0.000 1.252 91 N HN 1.042 nan 8.380 nan 0.000 0.520 92 T N -1.510 113.210 114.554 0.276 0.000 2.816 92 T HA 0.607 4.967 4.350 0.017 0.000 0.299 92 T C -0.801 174.033 174.700 0.222 0.000 1.230 92 T CA -0.745 61.540 62.100 0.308 0.000 1.007 92 T CB 0.604 69.703 68.868 0.384 0.000 1.289 92 T HN 0.328 nan 8.240 nan 0.000 0.508 93 I N 1.632 122.273 120.570 0.117 0.000 2.583 93 I HA 0.406 4.586 4.170 0.017 0.000 0.276 93 I C -1.160 174.991 176.117 0.057 0.000 1.089 93 I CA -0.615 60.737 61.300 0.086 0.000 1.103 93 I CB 1.000 39.055 38.000 0.093 0.000 1.209 93 I HN 0.541 nan 8.210 nan 0.000 0.484 94 I N 4.385 124.913 120.570 -0.070 0.000 2.436 94 I HA 0.302 4.482 4.170 0.017 0.000 0.289 94 I C 0.630 176.690 176.117 -0.095 0.000 1.010 94 I CA -0.459 60.713 61.300 -0.214 0.000 1.098 94 I CB 2.257 39.885 38.000 -0.620 0.000 1.266 94 I HN 0.507 nan 8.210 nan 0.000 0.434 95 S N 5.667 121.373 115.700 0.011 0.000 2.634 95 S HA 0.293 4.773 4.470 0.017 0.000 0.261 95 S C 1.161 175.723 174.600 -0.063 0.000 1.271 95 S CA -0.450 57.751 58.200 0.002 0.000 0.985 95 S CB 1.377 64.633 63.200 0.094 0.000 0.968 95 S HN 0.752 nan 8.310 nan 0.000 0.568 96 R N -0.160 120.302 120.500 -0.064 0.000 2.127 96 R HA -0.017 4.333 4.340 0.017 0.000 0.238 96 R C 1.777 178.023 176.300 -0.090 0.000 1.134 96 R CA 1.630 57.679 56.100 -0.085 0.000 0.975 96 R CB -0.407 29.841 30.300 -0.087 0.000 0.865 96 R HN 0.775 nan 8.270 nan 0.000 0.447 97 M N -1.276 118.285 119.600 -0.066 0.000 2.561 97 M HA 0.131 4.622 4.480 0.017 0.000 0.238 97 M C 0.759 177.035 176.300 -0.040 0.000 1.131 97 M CA 0.787 56.050 55.300 -0.061 0.000 1.046 97 M CB 1.160 33.731 32.600 -0.048 0.000 1.532 97 M HN 0.442 nan 8.290 nan 0.000 0.497 98 G N 1.084 109.855 108.800 -0.049 0.000 2.134 98 G HA2 -0.194 3.777 3.960 0.017 0.000 0.209 98 G HA3 -0.194 3.777 3.960 0.017 0.000 0.209 98 G C -0.285 174.694 174.900 0.133 0.000 0.993 98 G CA -0.454 44.633 45.100 -0.020 0.000 0.669 98 G HN 0.493 nan 8.290 nan 0.000 0.519 99 Q N -0.542 119.324 119.800 0.109 0.000 2.296 99 Q HA 0.463 4.813 4.340 0.017 0.000 0.257 99 Q C -0.489 175.624 176.000 0.190 0.000 0.942 99 Q CA -0.605 55.275 55.803 0.129 0.000 0.939 99 Q CB 0.907 29.669 28.738 0.041 0.000 1.198 99 Q HN 0.353 nan 8.270 nan 0.000 0.429 100 W N 2.231 123.458 121.300 -0.123 0.000 2.322 100 W HA 0.209 4.880 4.660 0.018 0.000 0.307 100 W C 0.034 176.477 176.519 -0.126 0.000 1.220 100 W CA -0.259 57.064 57.345 -0.037 0.000 1.210 100 W CB 0.224 29.671 29.460 -0.021 0.000 1.223 100 W HN 0.716 nan 8.180 nan 0.000 0.511 101 Y N 1.135 121.558 120.300 0.204 0.000 2.526 101 Y HA 0.358 4.918 4.550 0.017 0.000 0.265 101 Y C 0.651 176.654 175.900 0.172 0.000 1.092 101 Y CA -0.212 57.994 58.100 0.177 0.000 1.277 101 Y CB 0.534 39.068 38.460 0.123 0.000 1.228 101 Y HN 0.268 nan 8.280 nan 0.000 0.507 102 M N 0.177 119.932 119.600 0.258 0.000 2.449 102 M HA 0.400 4.890 4.480 0.017 0.000 0.291 102 M C -2.580 173.742 176.300 0.036 0.000 1.148 102 M CA -0.270 55.062 55.300 0.054 0.000 0.925 102 M CB 1.669 34.268 32.600 -0.002 0.000 1.767 102 M HN -0.045 nan 8.290 nan 0.000 0.503 103 I N 3.531 124.068 120.570 -0.055 0.000 2.448 103 I HA 0.302 4.482 4.170 0.017 0.000 0.281 103 I C -1.083 174.979 176.117 -0.092 0.000 1.027 103 I CA -0.543 60.760 61.300 0.005 0.000 1.111 103 I CB 1.519 39.537 38.000 0.030 0.000 1.236 103 I HN 0.544 nan 8.210 nan 0.000 0.452 104 D N 8.288 128.672 120.400 -0.027 0.000 2.412 104 D HA 0.374 5.024 4.640 0.017 0.000 0.224 104 D C -0.423 175.909 176.300 0.053 0.000 1.093 104 D CA -0.254 53.725 54.000 -0.036 0.000 0.850 104 D CB 1.066 41.874 40.800 0.014 0.000 1.046 104 D HN 0.365 nan 8.370 nan 0.000 0.507 105 I N 4.055 124.632 120.570 0.012 0.000 2.291 105 I HA 0.135 4.315 4.170 0.017 0.000 0.290 105 I C 0.345 176.539 176.117 0.129 0.000 1.050 105 I CA -0.757 60.580 61.300 0.062 0.000 1.245 105 I CB 1.233 39.179 38.000 -0.091 0.000 1.405 105 I HN 0.302 nan 8.210 nan 0.000 0.478 106 C N 7.612 127.016 119.300 0.173 0.000 2.246 106 C HA 0.358 4.828 4.460 0.017 0.000 0.329 106 C C 1.532 176.616 174.990 0.157 0.000 1.221 106 C CA -0.484 58.591 59.018 0.095 0.000 1.697 106 C CB -0.733 26.998 27.740 -0.014 0.000 2.312 106 C HN 0.879 nan 8.230 nan 0.000 0.509 107 L N 5.248 126.540 121.223 0.115 0.000 2.240 107 L HA 0.321 4.671 4.340 0.017 0.000 0.211 107 L C 1.538 178.432 176.870 0.041 0.000 1.106 107 L CA 1.075 55.995 54.840 0.132 0.000 0.793 107 L CB -0.585 41.536 42.059 0.104 0.000 0.927 107 L HN 0.976 nan 8.230 nan 0.000 0.446 108 G N -2.341 106.445 108.800 -0.023 0.000 2.359 108 G HA2 0.150 4.120 3.960 0.017 0.000 0.293 108 G HA3 0.150 4.120 3.960 0.017 0.000 0.293 108 G C -2.003 172.849 174.900 -0.080 0.000 1.300 108 G CA -0.856 44.255 45.100 0.019 0.000 0.888 108 G HN -0.230 nan 8.290 nan 0.000 0.541 109 Y N 0.250 120.525 120.300 -0.042 0.000 2.567 109 Y HA 0.745 5.306 4.550 0.017 0.000 0.333 109 Y C 1.208 177.088 175.900 -0.032 0.000 1.106 109 Y CA -0.769 57.302 58.100 -0.048 0.000 1.157 109 Y CB 1.993 40.420 38.460 -0.054 0.000 1.277 109 Y HN 0.463 nan 8.280 nan 0.000 0.490 110 K N 0.449 120.929 120.400 0.134 0.000 3.956 110 K HA 0.287 4.617 4.320 0.017 0.000 0.194 110 K C 1.711 178.355 176.600 0.073 0.000 1.153 110 K CA 0.639 56.969 56.287 0.072 0.000 1.676 110 K CB -0.696 31.825 32.500 0.036 0.000 2.322 110 K HN 0.839 nan 8.250 nan 0.000 0.493 111 G N 0.909 109.745 108.800 0.059 0.000 2.454 111 G HA2 -0.154 3.816 3.960 0.017 0.000 0.214 111 G HA3 -0.154 3.816 3.960 0.017 0.000 0.214 111 G C 1.274 176.206 174.900 0.054 0.000 1.217 111 G CA 1.028 46.153 45.100 0.043 0.000 0.799 111 G HN 0.197 nan 8.290 nan 0.000 0.538 112 K N -0.489 119.965 120.400 0.091 0.000 2.612 112 K HA 0.062 4.392 4.320 0.017 0.000 0.177 112 K C -0.008 176.726 176.600 0.224 0.000 1.333 112 K CA -0.221 56.136 56.287 0.117 0.000 1.120 112 K CB 0.598 33.119 32.500 0.035 0.000 1.121 112 K HN 0.572 nan 8.250 nan 0.000 0.556 113 R N 0.853 121.447 120.500 0.157 0.000 2.312 113 R HA 0.384 4.734 4.340 0.017 0.000 0.311 113 R C -0.233 176.022 176.300 -0.076 0.000 1.004 113 R CA -0.639 55.496 56.100 0.058 0.000 0.902 113 R CB 1.461 31.772 30.300 0.018 0.000 1.073 113 R HN -0.220 nan 8.270 nan 0.000 0.457 114 K N 3.555 123.735 120.400 -0.367 0.000 2.368 114 K HA 0.090 4.420 4.320 0.017 0.000 0.282 114 K C -0.344 175.938 176.600 -0.531 0.000 1.035 114 K CA -0.454 55.294 56.287 -0.899 0.000 0.973 114 K CB 0.593 32.430 32.500 -1.104 0.000 0.957 114 K HN 0.561 nan 8.250 nan 0.000 0.474 115 I N 7.039 127.356 120.570 -0.421 0.000 2.269 115 I HA 0.133 4.314 4.170 0.017 0.000 0.293 115 I C 0.188 176.270 176.117 -0.059 0.000 1.106 115 I CA 0.029 61.236 61.300 -0.155 0.000 1.248 115 I CB -0.575 37.371 38.000 -0.090 0.000 1.444 115 I HN 0.781 nan 8.210 nan 0.000 0.497 116 H N 2.083 121.067 119.070 -0.144 0.000 2.960 116 H HA 0.658 5.224 4.556 0.017 0.000 0.338 116 H C -1.036 174.215 175.328 -0.129 0.000 1.261 116 H CA -0.936 55.037 56.048 -0.124 0.000 1.136 116 H CB 2.009 31.697 29.762 -0.125 0.000 1.875 116 H HN 0.168 nan 8.280 nan 0.000 0.550 117 T N 2.017 116.487 114.554 -0.139 0.000 2.906 117 T HA 0.317 4.678 4.350 0.017 0.000 0.302 117 T C -0.921 173.596 174.700 -0.306 0.000 1.002 117 T CA -0.623 61.316 62.100 -0.268 0.000 0.988 117 T CB 1.012 69.713 68.868 -0.278 0.000 0.972 117 T HN 0.398 nan 8.240 nan 0.000 0.447 118 V N 5.643 125.328 119.914 -0.381 0.000 2.427 118 V HA 0.549 4.679 4.120 0.017 0.000 0.286 118 V C 0.016 175.860 176.094 -0.417 0.000 1.034 118 V CA -0.824 61.219 62.300 -0.429 0.000 0.893 118 V CB 1.476 32.982 31.823 -0.529 0.000 0.982 118 V HN 0.766 nan 8.190 nan 0.000 0.452 119 I N 4.914 125.241 120.570 -0.405 0.000 2.377 119 I HA 0.516 4.697 4.170 0.017 0.000 0.293 119 I C -0.822 175.066 176.117 -0.382 0.000 0.987 119 I CA -0.435 60.730 61.300 -0.224 0.000 1.185 119 I CB 1.293 39.298 38.000 0.008 0.000 1.341 119 I HN 0.517 nan 8.210 nan 0.000 0.455 120 Y N 2.383 122.587 120.300 -0.159 0.000 2.659 120 Y HA 0.388 4.948 4.550 0.017 0.000 0.333 120 Y C -0.234 175.690 175.900 0.040 0.000 1.064 120 Y CA -0.929 57.099 58.100 -0.122 0.000 1.141 120 Y CB 1.088 39.338 38.460 -0.351 0.000 1.316 120 Y HN 0.391 nan 8.280 nan 0.000 0.509 121 D N -0.348 120.235 120.400 0.304 0.000 2.392 121 D HA 0.186 4.836 4.640 0.017 0.000 0.228 121 D C 0.534 176.999 176.300 0.275 0.000 1.074 121 D CA -0.220 53.915 54.000 0.225 0.000 0.838 121 D CB 1.276 42.130 40.800 0.091 0.000 1.067 121 D HN 0.531 nan 8.370 nan 0.000 0.511 122 S N 3.215 119.118 115.700 0.339 0.000 2.481 122 S HA -0.164 4.317 4.470 0.017 0.000 0.231 122 S C 1.808 176.496 174.600 0.146 0.000 0.996 122 S CA 0.028 58.445 58.200 0.363 0.000 0.942 122 S CB -0.172 63.293 63.200 0.442 0.000 0.768 122 S HN 0.484 nan 8.310 nan 0.000 0.520 123 L N 1.046 122.171 121.223 -0.163 0.000 2.456 123 L HA 0.140 4.490 4.340 0.017 0.000 0.224 123 L C 1.876 178.654 176.870 -0.154 0.000 1.148 123 L CA 1.419 56.033 54.840 -0.378 0.000 0.825 123 L CB -0.426 41.330 42.059 -0.505 0.000 0.937 123 L HN 0.091 nan 8.230 nan 0.000 0.450 124 K N -0.629 119.739 120.400 -0.053 0.000 2.314 124 K HA 0.042 4.372 4.320 0.017 0.000 0.198 124 K C 1.804 178.414 176.600 0.017 0.000 1.045 124 K CA 0.591 56.859 56.287 -0.032 0.000 0.988 124 K CB 0.185 32.688 32.500 0.006 0.000 0.783 124 K HN 0.385 nan 8.250 nan 0.000 0.484 125 K N 0.213 120.652 120.400 0.065 0.000 2.242 125 K HA 0.189 4.519 4.320 0.017 0.000 0.200 125 K C 0.419 177.063 176.600 0.073 0.000 1.050 125 K CA 0.401 56.725 56.287 0.063 0.000 0.981 125 K CB 0.489 33.038 32.500 0.082 0.000 0.795 125 K HN -0.032 nan 8.250 nan 0.000 0.477 126 L N 2.871 124.154 121.223 0.100 0.000 2.462 126 L HA 0.257 4.607 4.340 0.017 0.000 0.255 126 L C -2.330 174.546 176.870 0.010 0.000 1.076 126 L CA -1.532 53.416 54.840 0.180 0.000 0.920 126 L CB 1.698 43.905 42.059 0.247 0.000 1.214 126 L HN -0.154 nan 8.230 nan 0.000 0.472 127 P HA 0.083 nan 4.420 nan 0.000 0.238 127 P C -0.861 175.909 177.300 -0.883 0.000 1.714 127 P CA 0.440 63.177 63.100 -0.605 0.000 0.908 127 P CB -0.549 30.816 31.700 -0.559 0.000 1.893 128 F N -0.997 119.030 119.950 0.128 0.000 2.685 128 F HA 0.563 5.100 4.527 0.017 0.000 0.315 128 F C -2.438 173.474 175.800 0.187 0.000 1.126 128 F CA -3.073 55.001 58.000 0.123 0.000 0.950 128 F CB 0.349 39.419 39.000 0.117 0.000 1.360 128 F HN -0.274 nan 8.300 nan 0.000 0.469 129 P HA 0.169 nan 4.420 nan 0.000 0.274 129 P C 0.720 178.103 177.300 0.138 0.000 1.246 129 P CA -0.279 62.950 63.100 0.215 0.000 0.795 129 P CB 0.854 32.629 31.700 0.124 0.000 1.006 130 V N 0.963 120.895 119.914 0.029 0.000 2.332 130 V HA -0.256 3.874 4.120 0.017 0.000 0.248 130 V C 2.089 178.143 176.094 -0.068 0.000 1.055 130 V CA 1.790 64.014 62.300 -0.127 0.000 1.038 130 V CB -1.023 30.717 31.823 -0.138 0.000 0.651 130 V HN 0.552 nan 8.190 nan 0.000 0.450 131 K N 0.674 121.067 120.400 -0.012 0.000 2.002 131 K HA -0.189 4.141 4.320 0.017 0.000 0.209 131 K C 2.105 178.706 176.600 0.002 0.000 1.048 131 K CA 1.629 57.914 56.287 -0.003 0.000 0.930 131 K CB -0.592 31.916 32.500 0.014 0.000 0.714 131 K HN 0.455 nan 8.250 nan 0.000 0.438 132 K N 0.981 121.397 120.400 0.027 0.000 2.044 132 K HA -0.107 4.224 4.320 0.017 0.000 0.210 132 K C 2.213 178.810 176.600 -0.006 0.000 1.049 132 K CA 1.361 57.662 56.287 0.023 0.000 0.927 132 K CB -0.198 32.346 32.500 0.073 0.000 0.713 132 K HN 0.039 nan 8.250 nan 0.000 0.443 133 I N 0.802 121.362 120.570 -0.016 0.000 2.335 133 I HA -0.281 3.899 4.170 0.017 0.000 0.251 133 I C 2.417 178.491 176.117 -0.072 0.000 1.129 133 I CA 1.138 62.375 61.300 -0.104 0.000 1.402 133 I CB -0.337 37.501 38.000 -0.270 0.000 1.069 133 I HN 0.297 nan 8.210 nan 0.000 0.424 134 A N 0.745 123.530 122.820 -0.060 0.000 1.897 134 A HA -0.223 4.107 4.320 0.017 0.000 0.215 134 A C 2.407 180.010 177.584 0.031 0.000 1.181 134 A CA 1.703 53.723 52.037 -0.028 0.000 0.620 134 A CB -0.405 18.571 19.000 -0.040 0.000 0.821 134 A HN 0.364 nan 8.150 nan 0.000 0.443 135 K N -0.325 120.089 120.400 0.025 0.000 1.984 135 K HA -0.188 4.143 4.320 0.017 0.000 0.209 135 K C 1.352 177.975 176.600 0.038 0.000 1.046 135 K CA 1.728 58.029 56.287 0.023 0.000 0.934 135 K CB -0.324 32.180 32.500 0.007 0.000 0.717 135 K HN 0.284 nan 8.250 nan 0.000 0.438 136 D N 0.110 120.536 120.400 0.044 0.000 2.149 136 D HA -0.155 4.496 4.640 0.017 0.000 0.198 136 D C 1.474 177.795 176.300 0.035 0.000 0.990 136 D CA 1.123 55.129 54.000 0.010 0.000 0.839 136 D CB -0.173 40.587 40.800 -0.066 0.000 0.948 136 D HN 0.240 nan 8.370 nan 0.000 0.460 137 F N 0.491 120.388 119.950 -0.088 0.000 2.797 137 F HA 0.177 4.715 4.527 0.018 0.000 0.302 137 F C 0.544 176.321 175.800 -0.038 0.000 1.130 137 F CA -0.110 57.857 58.000 -0.055 0.000 1.387 137 F CB -0.199 38.776 39.000 -0.043 0.000 1.107 137 F HN -0.281 nan 8.300 nan 0.000 0.577 138 K N 1.292 121.763 120.400 0.118 0.000 3.653 138 K HA -0.194 4.136 4.320 0.017 0.000 0.275 138 K C -0.867 175.771 176.600 0.063 0.000 0.962 138 K CA 0.235 56.557 56.287 0.058 0.000 0.773 138 K CB -1.835 30.679 32.500 0.024 0.000 1.463 138 K HN 0.281 nan 8.250 nan 0.000 0.450 139 L N 0.594 121.853 121.223 0.059 0.000 2.346 139 L HA 0.296 4.646 4.340 0.017 0.000 0.274 139 L C 0.716 177.587 176.870 0.002 0.000 1.007 139 L CA -1.013 53.845 54.840 0.030 0.000 0.818 139 L CB 1.977 44.046 42.059 0.017 0.000 1.284 139 L HN 0.045 nan 8.230 nan 0.000 0.424 140 T N 2.113 116.661 114.554 -0.009 0.000 2.831 140 T HA 0.168 4.528 4.350 0.017 0.000 0.291 140 T C -0.240 174.439 174.700 -0.035 0.000 0.981 140 T CA 0.121 62.209 62.100 -0.022 0.000 1.174 140 T CB 0.855 69.706 68.868 -0.028 0.000 0.929 140 T HN 0.303 nan 8.240 nan 0.000 0.532 141 V N 6.062 125.959 119.914 -0.027 0.000 2.588 141 V HA 0.467 4.597 4.120 0.017 0.000 0.304 141 V C -0.332 175.752 176.094 -0.016 0.000 1.042 141 V CA -1.114 61.171 62.300 -0.025 0.000 0.877 141 V CB 1.651 33.468 31.823 -0.010 0.000 0.996 141 V HN 0.837 nan 8.190 nan 0.000 0.425 142 L N 6.307 127.515 121.223 -0.025 0.000 2.462 142 L HA 0.295 4.645 4.340 0.017 0.000 0.272 142 L C 0.044 176.973 176.870 0.098 0.000 1.166 142 L CA -0.399 54.421 54.840 -0.034 0.000 0.880 142 L CB 0.772 42.694 42.059 -0.228 0.000 1.142 142 L HN 0.673 nan 8.230 nan 0.000 0.473 143 K N 3.464 123.909 120.400 0.075 0.000 2.412 143 K HA 0.504 4.834 4.320 0.017 0.000 0.281 143 K C 0.506 177.222 176.600 0.192 0.000 1.027 143 K CA 0.389 56.736 56.287 0.099 0.000 0.989 143 K CB 0.178 32.711 32.500 0.054 0.000 0.935 143 K HN 0.776 nan 8.250 nan 0.000 0.475 144 G N 1.192 110.064 108.800 0.120 0.000 2.660 144 G HA2 -0.104 3.866 3.960 0.017 0.000 0.215 144 G HA3 -0.104 3.866 3.960 0.017 0.000 0.215 144 G C -1.183 173.635 174.900 -0.137 0.000 1.345 144 G CA -0.209 44.916 45.100 0.041 0.000 0.877 144 G HN 0.734 nan 8.290 nan 0.000 0.549 145 D N -1.587 118.531 120.400 -0.470 0.000 2.671 145 D HA 0.400 5.050 4.640 0.017 0.000 0.273 145 D C 0.286 176.042 176.300 -0.907 0.000 1.264 145 D CA -0.546 52.899 54.000 -0.925 0.000 0.788 145 D CB 1.858 42.340 40.800 -0.530 0.000 1.324 145 D HN 0.593 nan 8.370 nan 0.000 0.424 146 I N 1.349 121.333 120.570 -0.977 0.000 2.880 146 I HA -0.122 4.058 4.170 0.017 0.000 0.296 146 I C 0.838 176.643 176.117 -0.521 0.000 1.220 146 I CA 0.452 61.395 61.300 -0.596 0.000 1.435 146 I CB 0.212 37.985 38.000 -0.379 0.000 1.339 146 I HN 0.230 nan 8.210 nan 0.000 0.583 147 D N 6.172 126.429 120.400 -0.238 0.000 2.541 147 D HA -0.046 4.604 4.640 0.017 0.000 0.231 147 D C 0.932 177.214 176.300 -0.030 0.000 1.163 147 D CA 0.327 54.259 54.000 -0.113 0.000 1.077 147 D CB -0.220 40.549 40.800 -0.051 0.000 1.110 147 D HN 0.364 nan 8.370 nan 0.000 0.499 148 Y N 0.354 120.657 120.300 0.005 0.000 2.617 148 Y HA -0.207 4.352 4.550 0.015 0.000 0.284 148 Y C 1.610 177.512 175.900 0.003 0.000 1.162 148 Y CA 0.738 58.844 58.100 0.009 0.000 1.399 148 Y CB -0.042 38.386 38.460 -0.055 0.000 0.962 148 Y HN 0.569 nan 8.280 nan 0.000 0.576 149 H N -0.322 118.795 119.070 0.080 0.000 2.486 149 H HA 0.144 4.710 4.556 0.016 0.000 0.284 149 H C 0.327 175.619 175.328 -0.060 0.000 1.103 149 H CA -0.445 55.611 56.048 0.014 0.000 1.089 149 H CB 0.311 30.084 29.762 0.018 0.000 1.603 149 H HN 0.081 nan 8.280 nan 0.000 0.557 150 K N 0.907 121.300 120.400 -0.012 0.000 2.156 150 K HA 0.169 4.500 4.320 0.017 0.000 0.254 150 K C -0.526 175.936 176.600 -0.230 0.000 0.950 150 K CA -0.734 55.478 56.287 -0.126 0.000 0.849 150 K CB 1.718 34.125 32.500 -0.154 0.000 1.100 150 K HN 0.091 nan 8.250 nan 0.000 0.434 151 E N 2.548 122.636 120.200 -0.187 0.000 2.415 151 E HA -0.041 4.319 4.350 0.017 0.000 0.260 151 E C -0.812 175.576 176.600 -0.354 0.000 1.016 151 E CA 0.331 56.613 56.400 -0.196 0.000 0.924 151 E CB 0.472 30.108 29.700 -0.106 0.000 0.961 151 E HN 0.351 nan 8.360 nan 0.000 0.459 152 R N 5.849 126.096 120.500 -0.422 0.000 2.513 152 R HA 0.267 4.617 4.340 0.017 0.000 0.283 152 R C -2.266 173.899 176.300 -0.225 0.000 1.535 152 R CA -1.528 54.198 56.100 -0.623 0.000 1.315 152 R CB 1.199 30.766 30.300 -1.222 0.000 1.163 152 R HN 0.467 nan 8.270 nan 0.000 0.573 153 P HA 0.101 nan 4.420 nan 0.000 0.276 153 P C 0.207 177.566 177.300 0.099 0.000 1.261 153 P CA -0.443 62.676 63.100 0.032 0.000 0.800 153 P CB 0.954 32.679 31.700 0.042 0.000 1.066 154 V N 0.676 120.645 119.914 0.092 0.000 2.617 154 V HA 0.236 4.366 4.120 0.017 0.000 0.304 154 V C 1.745 177.910 176.094 0.119 0.000 1.040 154 V CA 2.103 64.471 62.300 0.113 0.000 1.149 154 V CB -0.427 31.450 31.823 0.090 0.000 0.914 154 V HN 1.125 nan 8.190 nan 0.000 0.487 155 G N 3.884 112.768 108.800 0.139 0.000 2.195 155 G HA2 -0.284 3.686 3.960 0.017 0.000 0.224 155 G HA3 -0.284 3.686 3.960 0.017 0.000 0.224 155 G C 0.057 175.029 174.900 0.120 0.000 0.990 155 G CA 0.071 45.237 45.100 0.110 0.000 0.639 155 G HN 0.915 nan 8.290 nan 0.000 0.514 156 Y N 2.430 122.760 120.300 0.050 0.000 2.810 156 Y HA 0.386 4.940 4.550 0.007 0.000 0.332 156 Y C 0.794 176.738 175.900 0.073 0.000 1.243 156 Y CA 0.581 58.700 58.100 0.032 0.000 1.537 156 Y CB 0.624 39.077 38.460 -0.012 0.000 1.265 156 Y HN 0.094 nan 8.280 nan 0.000 0.572 157 K N 8.422 128.390 120.400 -0.720 0.000 2.253 157 K HA 0.273 4.603 4.320 0.017 0.000 0.277 157 K C -0.786 175.437 176.600 -0.629 0.000 1.053 157 K CA -0.520 55.483 56.287 -0.474 0.000 0.892 157 K CB 0.265 32.581 32.500 -0.308 0.000 1.102 157 K HN 0.784 nan 8.250 nan 0.000 0.469 158 I N 4.640 125.135 120.570 -0.124 0.000 2.664 158 I HA -0.099 4.081 4.170 0.017 0.000 0.284 158 I C 1.263 177.420 176.117 0.066 0.000 1.154 158 I CA 0.210 61.604 61.300 0.157 0.000 1.402 158 I CB 0.122 38.300 38.000 0.296 0.000 1.395 158 I HN 0.593 nan 8.210 nan 0.000 0.545 159 T N 3.841 118.448 114.554 0.088 0.000 2.898 159 T HA 0.152 4.513 4.350 0.017 0.000 0.301 159 T C -1.662 173.104 174.700 0.109 0.000 1.049 159 T CA -1.480 60.654 62.100 0.058 0.000 1.095 159 T CB 1.109 70.026 68.868 0.082 0.000 0.976 159 T HN 0.325 nan 8.240 nan 0.000 0.539 160 P HA -0.128 nan 4.420 nan 0.000 0.216 160 P C 1.481 178.841 177.300 0.100 0.000 1.150 160 P CA 1.192 64.303 63.100 0.018 0.000 0.843 160 P CB 0.105 31.777 31.700 -0.046 0.000 0.787 161 E N 0.149 120.412 120.200 0.105 0.000 2.017 161 E HA -0.227 4.133 4.350 0.017 0.000 0.193 161 E C 1.793 178.533 176.600 0.234 0.000 0.997 161 E CA 1.267 57.742 56.400 0.125 0.000 0.804 161 E CB -0.296 29.496 29.700 0.153 0.000 0.757 161 E HN 0.267 nan 8.360 nan 0.000 0.448 162 E N -0.398 119.987 120.200 0.308 0.000 2.118 162 E HA -0.238 4.122 4.350 0.017 0.000 0.195 162 E C 1.926 178.698 176.600 0.287 0.000 0.992 162 E CA 1.226 57.854 56.400 0.380 0.000 0.804 162 E CB -0.346 29.609 29.700 0.425 0.000 0.741 162 E HN 0.414 nan 8.360 nan 0.000 0.458 163 Y N 1.153 121.516 120.300 0.104 0.000 2.207 163 Y HA -0.267 4.292 4.550 0.014 0.000 0.287 163 Y C 2.251 178.130 175.900 -0.035 0.000 1.156 163 Y CA 1.460 59.570 58.100 0.017 0.000 1.182 163 Y CB -0.091 38.366 38.460 -0.005 0.000 0.979 163 Y HN 0.021 nan 8.280 nan 0.000 0.521 164 A N -1.167 121.730 122.820 0.128 0.000 1.970 164 A HA -0.122 4.208 4.320 0.017 0.000 0.216 164 A C 1.856 179.323 177.584 -0.197 0.000 1.170 164 A CA 1.189 53.187 52.037 -0.066 0.000 0.645 164 A CB -1.137 17.770 19.000 -0.154 0.000 0.816 164 A HN 0.650 nan 8.150 nan 0.000 0.447 165 Y N -0.092 120.177 120.300 -0.052 0.000 2.242 165 Y HA -0.097 4.462 4.550 0.015 0.000 0.291 165 Y C 2.170 177.989 175.900 -0.135 0.000 1.137 165 Y CA 1.287 59.338 58.100 -0.081 0.000 1.181 165 Y CB -0.194 38.231 38.460 -0.058 0.000 0.989 165 Y HN 0.222 nan 8.280 nan 0.000 0.527 166 I N 0.057 120.605 120.570 -0.037 0.000 2.163 166 I HA -0.303 3.877 4.170 0.017 0.000 0.240 166 I C 2.494 178.460 176.117 -0.251 0.000 1.081 166 I CA 1.446 62.643 61.300 -0.172 0.000 1.353 166 I CB -0.369 37.459 38.000 -0.286 0.000 1.054 166 I HN 0.094 nan 8.210 nan 0.000 0.407 167 K N 1.308 121.503 120.400 -0.342 0.000 2.063 167 K HA -0.270 4.061 4.320 0.017 0.000 0.208 167 K C 1.944 178.365 176.600 -0.298 0.000 1.048 167 K CA 2.007 58.058 56.287 -0.392 0.000 0.928 167 K CB -0.268 31.968 32.500 -0.440 0.000 0.713 167 K HN 0.347 nan 8.250 nan 0.000 0.442 168 N N 0.102 118.671 118.700 -0.219 0.000 2.058 168 N HA -0.183 4.567 4.740 0.017 0.000 0.191 168 N C 1.308 176.727 175.510 -0.153 0.000 1.037 168 N CA 1.534 54.481 53.050 -0.171 0.000 0.848 168 N CB -0.041 38.369 38.487 -0.129 0.000 1.021 168 N HN 0.215 nan 8.380 nan 0.000 0.422 169 D N 1.195 121.525 120.400 -0.117 0.000 2.116 169 D HA -0.183 4.467 4.640 0.017 0.000 0.193 169 D C 2.008 178.205 176.300 -0.172 0.000 0.998 169 D CA 1.432 55.362 54.000 -0.117 0.000 0.836 169 D CB -0.314 40.440 40.800 -0.076 0.000 0.951 169 D HN 0.606 nan 8.370 nan 0.000 0.449 170 I N -1.282 119.168 120.570 -0.200 0.000 2.676 170 I HA -0.098 4.082 4.170 0.017 0.000 0.259 170 I C 2.284 178.249 176.117 -0.253 0.000 1.194 170 I CA 0.899 62.068 61.300 -0.218 0.000 1.473 170 I CB -0.287 37.580 38.000 -0.223 0.000 1.096 170 I HN -0.105 nan 8.210 nan 0.000 0.443 171 Q N 1.619 121.256 119.800 -0.271 0.000 2.137 171 Q HA -0.042 4.308 4.340 0.017 0.000 0.198 171 Q C 2.354 178.202 176.000 -0.254 0.000 0.960 171 Q CA 1.197 56.814 55.803 -0.311 0.000 0.847 171 Q CB 0.075 28.645 28.738 -0.279 0.000 0.915 171 Q HN 0.619 nan 8.270 nan 0.000 0.448 172 I N 0.807 121.253 120.570 -0.206 0.000 2.208 172 I HA -0.305 3.875 4.170 0.017 0.000 0.245 172 I C 1.961 177.935 176.117 -0.238 0.000 1.097 172 I CA 0.818 62.004 61.300 -0.190 0.000 1.363 172 I CB -0.196 37.697 38.000 -0.178 0.000 1.051 172 I HN 0.318 nan 8.210 nan 0.000 0.413 173 I N 0.819 121.233 120.570 -0.259 0.000 2.353 173 I HA -0.196 3.984 4.170 0.017 0.000 0.248 173 I C 2.843 178.832 176.117 -0.212 0.000 1.119 173 I CA 1.472 62.614 61.300 -0.264 0.000 1.417 173 I CB -1.611 36.245 38.000 -0.240 0.000 1.078 173 I HN 0.157 nan 8.210 nan 0.000 0.421 174 A N 0.663 123.337 122.820 -0.244 0.000 1.933 174 A HA -0.206 4.124 4.320 0.017 0.000 0.218 174 A C 2.228 179.722 177.584 -0.151 0.000 1.175 174 A CA 1.576 53.444 52.037 -0.281 0.000 0.628 174 A CB -0.558 18.111 19.000 -0.552 0.000 0.814 174 A HN 0.501 nan 8.150 nan 0.000 0.444 175 E N -0.355 119.783 120.200 -0.103 0.000 2.107 175 E HA -0.018 4.342 4.350 0.017 0.000 0.191 175 E C 2.308 178.940 176.600 0.052 0.000 0.982 175 E CA 0.773 57.231 56.400 0.098 0.000 0.809 175 E CB -0.243 29.500 29.700 0.071 0.000 0.756 175 E HN 0.623 nan 8.360 nan 0.000 0.459 176 A N 1.400 124.172 122.820 -0.079 0.000 1.872 176 A HA -0.115 4.215 4.320 0.017 0.000 0.214 176 A C 2.211 179.813 177.584 0.030 0.000 1.187 176 A CA 0.858 52.824 52.037 -0.119 0.000 0.614 176 A CB -0.649 18.042 19.000 -0.515 0.000 0.826 176 A HN 0.103 nan 8.150 nan 0.000 0.442 177 L N -0.913 120.308 121.223 -0.004 0.000 2.042 177 L HA -0.201 4.149 4.340 0.017 0.000 0.210 177 L C 2.592 179.609 176.870 0.245 0.000 1.076 177 L CA 1.286 56.188 54.840 0.103 0.000 0.749 177 L CB -0.618 41.402 42.059 -0.064 0.000 0.893 177 L HN 0.475 nan 8.230 nan 0.000 0.432 178 L N 0.316 121.619 121.223 0.132 0.000 1.970 178 L HA -0.234 4.116 4.340 0.017 0.000 0.212 178 L C 2.381 179.363 176.870 0.187 0.000 1.071 178 L CA 1.822 56.748 54.840 0.144 0.000 0.751 178 L CB -0.479 41.658 42.059 0.131 0.000 0.889 178 L HN 0.068 nan 8.230 nan 0.000 0.432 179 I N -0.689 119.983 120.570 0.169 0.000 2.194 179 I HA -0.393 3.788 4.170 0.017 0.000 0.246 179 I C 2.658 178.886 176.117 0.185 0.000 1.093 179 I CA 1.885 63.288 61.300 0.171 0.000 1.355 179 I CB -0.361 37.764 38.000 0.208 0.000 1.046 179 I HN 0.534 nan 8.210 nan 0.000 0.413 180 Q N 0.525 120.449 119.800 0.208 0.000 2.050 180 Q HA -0.222 4.128 4.340 0.017 0.000 0.202 180 Q C 2.234 178.276 176.000 0.070 0.000 0.980 180 Q CA 1.932 57.817 55.803 0.136 0.000 0.840 180 Q CB -0.103 28.700 28.738 0.108 0.000 0.898 180 Q HN 0.385 nan 8.270 nan 0.000 0.424 181 F N 0.765 120.734 119.950 0.031 0.000 2.186 181 F HA -0.071 4.467 4.527 0.017 0.000 0.299 181 F C 2.121 177.945 175.800 0.041 0.000 1.090 181 F CA 1.101 59.115 58.000 0.022 0.000 1.307 181 F CB 0.015 39.010 39.000 -0.008 0.000 1.019 181 F HN -0.015 nan 8.300 nan 0.000 0.489 182 K N -0.263 120.269 120.400 0.220 0.000 2.442 182 K HA -0.129 4.201 4.320 0.017 0.000 0.198 182 K C 1.266 177.938 176.600 0.120 0.000 1.044 182 K CA 0.638 57.011 56.287 0.143 0.000 0.948 182 K CB -0.048 32.517 32.500 0.109 0.000 0.762 182 K HN 0.206 nan 8.250 nan 0.000 0.472 183 Q N -0.762 119.112 119.800 0.123 0.000 2.246 183 Q HA 0.100 4.450 4.340 0.017 0.000 0.202 183 Q C 0.839 176.917 176.000 0.131 0.000 0.883 183 Q CA 0.423 56.307 55.803 0.135 0.000 0.952 183 Q CB 1.270 30.107 28.738 0.165 0.000 1.078 183 Q HN 0.472 nan 8.270 nan 0.000 0.493 184 G N 0.846 109.701 108.800 0.091 0.000 2.159 184 G HA2 -0.256 3.715 3.960 0.017 0.000 0.256 184 G HA3 -0.256 3.715 3.960 0.017 0.000 0.256 184 G C -0.043 174.854 174.900 -0.005 0.000 0.977 184 G CA -0.062 45.079 45.100 0.069 0.000 0.652 184 G HN 0.281 nan 8.290 nan 0.000 0.531 185 L N 2.583 123.753 121.223 -0.089 0.000 2.423 185 L HA 0.398 4.749 4.340 0.017 0.000 0.249 185 L C 0.252 176.801 176.870 -0.534 0.000 1.276 185 L CA -0.094 54.618 54.840 -0.213 0.000 1.199 185 L CB 0.664 42.614 42.059 -0.181 0.000 1.407 185 L HN 0.342 nan 8.230 nan 0.000 0.410 186 D N -0.066 120.092 120.400 -0.403 0.000 3.133 186 D HA 0.247 4.898 4.640 0.017 0.000 0.288 186 D C 0.424 176.588 176.300 -0.225 0.000 1.346 186 D CA -0.424 53.268 54.000 -0.513 0.000 0.934 186 D CB 0.390 41.185 40.800 -0.008 0.000 1.042 186 D HN -0.020 nan 8.370 nan 0.000 0.506 187 R N -0.033 120.306 120.500 -0.267 0.000 2.960 187 R HA 0.431 4.781 4.340 0.017 0.000 0.249 187 R C 0.939 177.198 176.300 -0.069 0.000 1.192 187 R CA -0.875 55.161 56.100 -0.107 0.000 1.035 187 R CB 0.819 31.067 30.300 -0.086 0.000 1.234 187 R HN 0.231 nan 8.270 nan 0.000 0.493 188 M N 0.271 119.852 119.600 -0.033 0.000 2.334 188 M HA -0.029 4.462 4.480 0.017 0.000 0.266 188 M C 0.224 176.569 176.300 0.074 0.000 1.082 188 M CA 1.390 56.683 55.300 -0.012 0.000 1.141 188 M CB 0.345 32.962 32.600 0.029 0.000 1.380 188 M HN 0.654 nan 8.290 nan 0.000 0.440 189 T N -3.421 111.162 114.554 0.048 0.000 2.916 189 T HA 0.708 5.068 4.350 0.017 0.000 0.292 189 T C 0.610 175.311 174.700 0.001 0.000 1.055 189 T CA -0.471 61.663 62.100 0.057 0.000 1.009 189 T CB 1.739 70.660 68.868 0.088 0.000 1.118 189 T HN 0.130 nan 8.240 nan 0.000 0.497 190 A N 1.297 124.117 122.820 -0.000 0.000 1.969 190 A HA 0.260 4.590 4.320 0.017 0.000 0.218 190 A C 2.300 179.867 177.584 -0.028 0.000 1.169 190 A CA 1.638 53.663 52.037 -0.019 0.000 0.635 190 A CB -1.491 17.506 19.000 -0.005 0.000 0.810 190 A HN 1.145 nan 8.150 nan 0.000 0.445 191 G N -0.561 108.226 108.800 -0.023 0.000 2.418 191 G HA2 -0.159 3.811 3.960 0.017 0.000 0.217 191 G HA3 -0.159 3.811 3.960 0.017 0.000 0.217 191 G C 1.770 176.631 174.900 -0.066 0.000 1.158 191 G CA 1.285 46.356 45.100 -0.048 0.000 0.771 191 G HN 0.489 nan 8.290 nan 0.000 0.545 192 S N 0.561 116.229 115.700 -0.053 0.000 2.428 192 S HA -0.045 4.435 4.470 0.017 0.000 0.230 192 S C 1.897 176.465 174.600 -0.055 0.000 1.014 192 S CA 0.962 59.126 58.200 -0.061 0.000 0.957 192 S CB -0.148 63.025 63.200 -0.044 0.000 0.784 192 S HN 0.321 nan 8.310 nan 0.000 0.499 193 D N 1.433 121.800 120.400 -0.055 0.000 2.144 193 D HA -0.003 4.647 4.640 0.017 0.000 0.200 193 D C 2.044 178.333 176.300 -0.018 0.000 0.978 193 D CA 0.852 54.817 54.000 -0.058 0.000 0.833 193 D CB -0.181 40.563 40.800 -0.093 0.000 0.961 193 D HN 0.277 nan 8.370 nan 0.000 0.470 194 S N 0.660 116.351 115.700 -0.014 0.000 2.355 194 S HA -0.109 4.371 4.470 0.017 0.000 0.222 194 S C 1.901 176.529 174.600 0.047 0.000 1.031 194 S CA 0.253 58.484 58.200 0.051 0.000 0.993 194 S CB -0.217 63.002 63.200 0.032 0.000 0.859 194 S HN 0.127 nan 8.310 nan 0.000 0.453 195 L N 2.252 123.461 121.223 -0.023 0.000 2.079 195 L HA -0.065 4.285 4.340 0.017 0.000 0.210 195 L C 2.219 179.110 176.870 0.034 0.000 1.081 195 L CA 1.760 56.597 54.840 -0.005 0.000 0.752 195 L CB -0.520 41.475 42.059 -0.107 0.000 0.896 195 L HN 0.198 nan 8.230 nan 0.000 0.433 196 K N -1.060 119.344 120.400 0.007 0.000 2.026 196 K HA -0.133 4.198 4.320 0.017 0.000 0.208 196 K C 1.988 178.652 176.600 0.106 0.000 1.048 196 K CA 1.395 57.686 56.287 0.006 0.000 0.929 196 K CB -0.610 31.890 32.500 -0.000 0.000 0.713 196 K HN 0.440 nan 8.250 nan 0.000 0.439 197 G N 0.431 109.360 108.800 0.215 0.000 2.432 197 G HA2 -0.265 3.705 3.960 0.017 0.000 0.219 197 G HA3 -0.265 3.705 3.960 0.017 0.000 0.219 197 G C 1.287 176.505 174.900 0.529 0.000 1.135 197 G CA 0.591 45.943 45.100 0.420 0.000 0.767 197 G HN 0.400 nan 8.290 nan 0.000 0.550 198 F N 1.189 121.263 119.950 0.206 0.000 2.149 198 F HA 0.172 4.709 4.527 0.017 0.000 0.294 198 F C 2.486 178.390 175.800 0.174 0.000 1.095 198 F CA 1.643 59.704 58.000 0.101 0.000 1.276 198 F CB -0.171 38.730 39.000 -0.164 0.000 1.023 198 F HN 0.087 nan 8.300 nan 0.000 0.480 199 K N 0.087 120.480 120.400 -0.012 0.000 2.209 199 K HA -0.182 4.148 4.320 0.017 0.000 0.204 199 K C 1.483 178.007 176.600 -0.126 0.000 1.048 199 K CA 1.735 57.906 56.287 -0.193 0.000 0.940 199 K CB -0.286 31.969 32.500 -0.409 0.000 0.729 199 K HN 0.248 nan 8.250 nan 0.000 0.451 200 D N 0.475 120.861 120.400 -0.022 0.000 2.269 200 D HA -0.086 4.564 4.640 0.017 0.000 0.208 200 D C 1.698 178.004 176.300 0.011 0.000 0.963 200 D CA 0.831 54.840 54.000 0.015 0.000 0.864 200 D CB 0.156 41.007 40.800 0.085 0.000 0.936 200 D HN 0.343 nan 8.370 nan 0.000 0.505 201 I N 0.660 121.230 120.570 0.000 0.000 2.703 201 I HA -0.037 4.143 4.170 0.017 0.000 0.259 201 I C 2.110 178.165 176.117 -0.104 0.000 1.151 201 I CA 0.549 61.847 61.300 -0.002 0.000 1.470 201 I CB 0.194 38.270 38.000 0.127 0.000 1.112 201 I HN -0.037 nan 8.210 nan 0.000 0.437 202 I N -1.484 118.950 120.570 -0.226 0.000 4.082 202 I HA 0.283 4.463 4.170 0.017 0.000 0.337 202 I C 0.225 176.264 176.117 -0.129 0.000 1.352 202 I CA -0.032 61.138 61.300 -0.216 0.000 1.097 202 I CB 0.209 37.993 38.000 -0.360 0.000 1.048 202 I HN 0.255 nan 8.210 nan 0.000 0.393 203 T N -2.521 111.977 114.554 -0.093 0.000 0.541 203 T HA -0.181 4.179 4.350 0.017 0.000 0.774 203 T C 0.425 175.123 174.700 -0.003 0.000 0.992 203 T CA 0.308 62.380 62.100 -0.047 0.000 4.077 203 T CB -1.544 67.300 68.868 -0.040 0.000 2.303 203 T HN 0.300 nan 8.240 nan 0.000 0.398 204 T N 0.870 115.421 114.554 -0.005 0.000 3.072 204 T HA 0.046 4.406 4.350 0.017 0.000 0.266 204 T C 1.851 176.601 174.700 0.085 0.000 1.127 204 T CA 1.361 63.479 62.100 0.030 0.000 1.107 204 T CB -0.155 68.703 68.868 -0.017 0.000 0.910 204 T HN 0.744 nan 8.240 nan 0.000 0.513 205 K N 1.245 121.668 120.400 0.038 0.000 2.044 205 K HA 0.062 4.392 4.320 0.017 0.000 0.204 205 K C 2.323 178.927 176.600 0.007 0.000 1.049 205 K CA 0.929 57.229 56.287 0.023 0.000 0.945 205 K CB 0.045 32.543 32.500 -0.004 0.000 0.724 205 K HN 0.074 nan 8.250 nan 0.000 0.440 206 K N -0.329 120.058 120.400 -0.023 0.000 2.155 206 K HA -0.090 4.240 4.320 0.017 0.000 0.203 206 K C 1.854 178.381 176.600 -0.122 0.000 1.052 206 K CA 0.844 57.072 56.287 -0.098 0.000 0.948 206 K CB -0.161 32.252 32.500 -0.145 0.000 0.728 206 K HN 0.077 nan 8.250 nan 0.000 0.448 207 F N 1.919 121.778 119.950 -0.152 0.000 2.069 207 F HA -0.231 4.306 4.527 0.017 0.000 0.298 207 F C 1.781 177.553 175.800 -0.046 0.000 1.113 207 F CA 1.788 59.737 58.000 -0.086 0.000 1.214 207 F CB 0.038 39.066 39.000 0.047 0.000 0.978 207 F HN -0.079 nan 8.300 nan 0.000 0.474 208 K N -0.008 120.521 120.400 0.215 0.000 2.097 208 K HA -0.193 4.137 4.320 0.017 0.000 0.206 208 K C 2.092 178.692 176.600 -0.000 0.000 1.049 208 K CA 1.630 58.005 56.287 0.145 0.000 0.933 208 K CB -0.171 32.415 32.500 0.143 0.000 0.717 208 K HN 0.302 nan 8.250 nan 0.000 0.442 209 K N 0.332 120.693 120.400 -0.065 0.000 2.062 209 K HA -0.054 4.276 4.320 0.017 0.000 0.205 209 K C 2.007 178.502 176.600 -0.175 0.000 1.051 209 K CA 0.929 57.163 56.287 -0.088 0.000 0.941 209 K CB 0.127 32.575 32.500 -0.086 0.000 0.719 209 K HN -0.065 nan 8.250 nan 0.000 0.440 210 V N 0.451 120.120 119.914 -0.408 0.000 2.591 210 V HA -0.099 4.031 4.120 0.017 0.000 0.249 210 V C 0.799 176.383 176.094 -0.850 0.000 1.053 210 V CA 1.222 63.118 62.300 -0.673 0.000 1.068 210 V CB -0.210 30.940 31.823 -1.122 0.000 0.689 210 V HN 0.154 nan 8.190 nan 0.000 0.462 211 F N 1.977 121.666 119.950 -0.434 0.000 2.438 211 F HA 0.392 4.930 4.527 0.017 0.000 0.315 211 F C -1.960 173.783 175.800 -0.095 0.000 1.258 211 F CA -2.206 55.506 58.000 -0.480 0.000 1.180 211 F CB 0.537 39.196 39.000 -0.567 0.000 1.412 211 F HN 0.108 nan 8.300 nan 0.000 0.544 212 P HA 0.053 nan 4.420 nan 0.000 0.271 212 P C -0.263 177.200 177.300 0.273 0.000 1.244 212 P CA -0.114 63.107 63.100 0.202 0.000 0.793 212 P CB 0.982 32.787 31.700 0.175 0.000 0.984 213 T N 1.554 116.221 114.554 0.188 0.000 2.744 213 T HA 0.387 4.747 4.350 0.017 0.000 0.291 213 T C 0.449 175.221 174.700 0.121 0.000 0.957 213 T CA -0.367 61.825 62.100 0.154 0.000 1.002 213 T CB -0.041 68.892 68.868 0.109 0.000 0.919 213 T HN 0.162 nan 8.240 nan 0.000 0.468 214 L N 2.338 123.625 121.223 0.106 0.000 2.468 214 L HA 0.434 4.784 4.340 0.017 0.000 0.254 214 L C 1.286 178.169 176.870 0.022 0.000 1.171 214 L CA -0.985 53.893 54.840 0.064 0.000 0.809 214 L CB 0.474 42.557 42.059 0.040 0.000 1.155 214 L HN 0.669 nan 8.230 nan 0.000 0.473 215 S N 0.054 115.756 115.700 0.003 0.000 2.589 215 S HA 0.080 4.560 4.470 0.017 0.000 0.265 215 S C 0.829 175.404 174.600 -0.040 0.000 1.342 215 S CA -0.658 57.533 58.200 -0.014 0.000 1.005 215 S CB 0.932 64.122 63.200 -0.017 0.000 0.909 215 S HN 0.512 nan 8.310 nan 0.000 0.555 216 L N 2.136 123.333 121.223 -0.044 0.000 2.042 216 L HA 0.083 4.434 4.340 0.017 0.000 0.210 216 L C 2.457 179.266 176.870 -0.101 0.000 1.076 216 L CA 2.430 57.230 54.840 -0.066 0.000 0.749 216 L CB -1.378 40.649 42.059 -0.052 0.000 0.893 216 L HN 1.001 nan 8.230 nan 0.000 0.432 217 G N -1.545 107.201 108.800 -0.089 0.000 2.421 217 G HA2 -0.201 3.770 3.960 0.017 0.000 0.217 217 G HA3 -0.201 3.770 3.960 0.017 0.000 0.217 217 G C 1.550 176.353 174.900 -0.163 0.000 1.143 217 G CA 0.624 45.653 45.100 -0.118 0.000 0.784 217 G HN 0.323 nan 8.290 nan 0.000 0.541 218 L N 0.726 121.878 121.223 -0.119 0.000 2.109 218 L HA 0.080 4.430 4.340 0.017 0.000 0.207 218 L C 2.235 179.008 176.870 -0.161 0.000 1.086 218 L CA 2.061 56.830 54.840 -0.118 0.000 0.760 218 L CB -0.307 41.717 42.059 -0.059 0.000 0.910 218 L HN 0.296 nan 8.230 nan 0.000 0.437 219 D N -1.007 119.299 120.400 -0.156 0.000 2.144 219 D HA -0.247 4.403 4.640 0.017 0.000 0.200 219 D C 2.260 178.385 176.300 -0.293 0.000 0.978 219 D CA 1.129 55.023 54.000 -0.177 0.000 0.833 219 D CB 0.030 40.750 40.800 -0.133 0.000 0.961 219 D HN 0.194 nan 8.370 nan 0.000 0.470 220 K N 0.169 120.349 120.400 -0.366 0.000 2.097 220 K HA -0.139 4.191 4.320 0.017 0.000 0.205 220 K C 1.866 177.813 176.600 -1.089 0.000 1.050 220 K CA 1.148 57.080 56.287 -0.592 0.000 0.938 220 K CB 0.074 32.283 32.500 -0.485 0.000 0.718 220 K HN 0.224 nan 8.250 nan 0.000 0.442 221 E N 0.004 119.663 120.200 -0.902 0.000 2.106 221 E HA -0.137 4.224 4.350 0.017 0.000 0.192 221 E C 1.980 178.107 176.600 -0.788 0.000 0.984 221 E CA 1.098 56.795 56.400 -1.171 0.000 0.806 221 E CB 0.113 29.333 29.700 -0.800 0.000 0.750 221 E HN 0.096 nan 8.360 nan 0.000 0.458 222 V N 1.714 121.388 119.914 -0.400 0.000 2.343 222 V HA -0.234 3.896 4.120 0.017 0.000 0.247 222 V C 2.246 178.246 176.094 -0.156 0.000 1.051 222 V CA 1.557 63.770 62.300 -0.146 0.000 1.036 222 V CB -0.466 31.320 31.823 -0.060 0.000 0.654 222 V HN 0.215 nan 8.190 nan 0.000 0.451 223 R N -0.975 119.363 120.500 -0.271 0.000 2.152 223 R HA -0.150 4.200 4.340 0.017 0.000 0.232 223 R C 2.179 178.449 176.300 -0.050 0.000 1.117 223 R CA 1.461 57.458 56.100 -0.171 0.000 0.981 223 R CB -0.623 29.527 30.300 -0.250 0.000 0.870 223 R HN 0.609 nan 8.270 nan 0.000 0.451 224 Y N 0.315 120.479 120.300 -0.227 0.000 2.274 224 Y HA -0.159 4.401 4.550 0.017 0.000 0.290 224 Y C 2.303 178.177 175.900 -0.043 0.000 1.145 224 Y CA 0.420 58.381 58.100 -0.232 0.000 1.203 224 Y CB 0.012 38.066 38.460 -0.675 0.000 0.984 224 Y HN 0.105 nan 8.280 nan 0.000 0.533 225 A N -1.218 121.692 122.820 0.150 0.000 2.275 225 A HA -0.016 4.314 4.320 0.017 0.000 0.212 225 A C -0.111 177.500 177.584 0.046 0.000 1.201 225 A CA -0.203 51.907 52.037 0.122 0.000 0.843 225 A CB -0.793 18.279 19.000 0.120 0.000 0.873 225 A HN 0.442 nan 8.150 nan 0.000 0.492 226 Y N 1.044 121.332 120.300 -0.020 0.000 2.316 226 Y HA 0.561 5.121 4.550 0.017 0.000 0.331 226 Y C 0.335 176.235 175.900 0.000 0.000 1.083 226 Y CA -0.353 57.732 58.100 -0.026 0.000 1.206 226 Y CB 0.410 38.854 38.460 -0.027 0.000 1.195 226 Y HN 0.234 nan 8.280 nan 0.000 0.497 227 R N 2.966 122.933 120.500 -0.889 0.000 2.855 227 R HA 0.601 4.951 4.340 0.017 0.000 0.266 227 R C -0.229 175.629 176.300 -0.736 0.000 1.034 227 R CA -0.701 55.058 56.100 -0.568 0.000 0.944 227 R CB 1.660 31.818 30.300 -0.238 0.000 1.219 227 R HN 0.858 nan 8.270 nan 0.000 0.474 228 G N -0.502 108.147 108.800 -0.251 0.000 2.695 228 G HA2 0.457 4.428 3.960 0.017 0.000 0.213 228 G HA3 0.457 4.428 3.960 0.017 0.000 0.213 228 G C -0.342 174.597 174.900 0.066 0.000 1.406 228 G CA -0.552 44.519 45.100 -0.049 0.000 1.049 228 G HN 0.550 nan 8.290 nan 0.000 0.573 229 G N -1.220 107.677 108.800 0.162 0.000 2.544 229 G HA2 0.378 4.348 3.960 0.017 0.000 0.242 229 G HA3 0.378 4.348 3.960 0.017 0.000 0.242 229 G C -0.909 174.129 174.900 0.229 0.000 1.247 229 G CA -0.422 44.797 45.100 0.198 0.000 0.840 229 G HN 0.356 nan 8.290 nan 0.000 0.578 230 F N 1.746 121.759 119.950 0.105 0.000 2.413 230 F HA 0.456 4.993 4.527 0.017 0.000 0.359 230 F C 0.300 176.155 175.800 0.092 0.000 1.122 230 F CA -0.396 57.680 58.000 0.126 0.000 1.160 230 F CB 0.892 39.913 39.000 0.035 0.000 1.146 230 F HN 0.218 nan 8.300 nan 0.000 0.514 231 T N 6.666 121.015 114.554 -0.342 0.000 2.892 231 T HA 0.233 4.594 4.350 0.017 0.000 0.311 231 T C -1.700 172.780 174.700 -0.366 0.000 1.033 231 T CA -0.310 61.596 62.100 -0.323 0.000 0.991 231 T CB 0.123 68.954 68.868 -0.061 0.000 0.981 231 T HN 0.638 nan 8.240 nan 0.000 0.457 232 W N 5.002 125.798 121.300 -0.842 0.000 3.032 232 W HA 0.730 5.400 4.660 0.017 0.000 0.335 232 W C -2.450 173.847 176.519 -0.369 0.000 1.154 232 W CA -1.222 55.744 57.345 -0.633 0.000 1.204 232 W CB 1.173 30.053 29.460 -0.967 0.000 1.416 232 W HN 0.443 nan 8.180 nan 0.000 0.521 233 L N 6.233 126.959 121.223 -0.828 0.000 2.356 233 L HA 0.464 4.814 4.340 0.017 0.000 0.277 233 L C -0.440 175.637 176.870 -1.323 0.000 0.996 233 L CA -0.552 53.835 54.840 -0.754 0.000 0.822 233 L CB 1.290 43.247 42.059 -0.169 0.000 1.256 233 L HN 0.521 nan 8.230 nan 0.000 0.413 234 N N 3.118 121.080 118.700 -1.230 0.000 2.440 234 N HA -0.048 4.703 4.740 0.017 0.000 0.265 234 N C 0.433 175.779 175.510 -0.273 0.000 1.239 234 N CA 0.263 52.814 53.050 -0.832 0.000 0.909 234 N CB 0.723 39.035 38.487 -0.292 0.000 1.066 234 N HN 0.636 nan 8.380 nan 0.000 0.474 235 D N 3.048 123.372 120.400 -0.127 0.000 2.182 235 D HA -0.198 4.453 4.640 0.017 0.000 0.201 235 D C 1.633 177.929 176.300 -0.006 0.000 0.986 235 D CA 0.854 54.844 54.000 -0.018 0.000 0.847 235 D CB 0.128 40.964 40.800 0.059 0.000 0.942 235 D HN 0.644 nan 8.370 nan 0.000 0.467 236 R N 0.119 120.611 120.500 -0.014 0.000 2.113 236 R HA -0.174 4.177 4.340 0.017 0.000 0.244 236 R C 1.500 177.654 176.300 -0.244 0.000 1.142 236 R CA 1.333 57.342 56.100 -0.152 0.000 0.953 236 R CB -0.304 29.848 30.300 -0.246 0.000 0.860 236 R HN 0.138 nan 8.270 nan 0.000 0.438 237 F N 0.969 120.860 119.950 -0.099 0.000 2.692 237 F HA 0.258 4.795 4.527 0.017 0.000 0.303 237 F C 0.617 176.398 175.800 -0.030 0.000 1.114 237 F CA -0.128 57.833 58.000 -0.066 0.000 1.361 237 F CB -0.023 38.904 39.000 -0.123 0.000 1.063 237 F HN -0.124 nan 8.300 nan 0.000 0.550 238 K N 1.612 122.073 120.400 0.102 0.000 2.451 238 K HA -0.046 4.284 4.320 0.017 0.000 0.280 238 K C 0.786 177.437 176.600 0.085 0.000 1.020 238 K CA 0.523 56.859 56.287 0.082 0.000 1.008 238 K CB 0.231 32.752 32.500 0.035 0.000 0.917 238 K HN 0.404 nan 8.250 nan 0.000 0.478 239 E N 0.730 120.991 120.200 0.102 0.000 4.570 239 E HA -0.319 4.041 4.350 0.017 0.000 0.259 239 E C -0.662 175.995 176.600 0.094 0.000 0.782 239 E CA 1.651 58.094 56.400 0.073 0.000 1.422 239 E CB -0.718 29.000 29.700 0.029 0.000 1.734 239 E HN 0.651 nan 8.360 nan 0.000 0.390 240 K N 1.872 122.336 120.400 0.107 0.000 2.270 240 K HA 0.203 4.534 4.320 0.017 0.000 0.276 240 K C 0.306 177.012 176.600 0.178 0.000 1.023 240 K CA 0.023 56.376 56.287 0.111 0.000 0.955 240 K CB 0.618 33.160 32.500 0.070 0.000 0.975 240 K HN 0.196 nan 8.250 nan 0.000 0.471 241 E N 3.714 124.023 120.200 0.182 0.000 2.277 241 E HA 0.398 4.758 4.350 0.017 0.000 0.274 241 E C -0.272 176.469 176.600 0.235 0.000 1.022 241 E CA -0.780 55.767 56.400 0.246 0.000 0.853 241 E CB 0.863 30.739 29.700 0.294 0.000 1.086 241 E HN 0.597 nan 8.360 nan 0.000 0.397 242 I N -1.558 119.183 120.570 0.285 0.000 3.516 242 I HA 0.863 5.043 4.170 0.017 0.000 0.297 242 I C -0.261 176.018 176.117 0.271 0.000 1.139 242 I CA -1.419 60.050 61.300 0.282 0.000 1.020 242 I CB 2.149 40.378 38.000 0.381 0.000 1.341 242 I HN 0.597 nan 8.210 nan 0.000 0.490 243 G N 0.402 109.363 108.800 0.268 0.000 2.719 243 G HA2 0.552 4.522 3.960 0.017 0.000 0.298 243 G HA3 0.552 4.522 3.960 0.017 0.000 0.298 243 G C -1.505 173.526 174.900 0.218 0.000 1.411 243 G CA -0.316 44.930 45.100 0.244 0.000 0.991 243 G HN 0.822 nan 8.290 nan 0.000 0.509 244 E N -0.781 119.534 120.200 0.192 0.000 6.822 244 E HA -0.057 4.303 4.350 0.017 0.000 0.220 244 E C 0.093 176.484 176.600 -0.348 0.000 1.203 244 E CA 1.190 57.558 56.400 -0.053 0.000 1.484 244 E CB -1.079 28.626 29.700 0.009 0.000 0.945 244 E HN 1.399 nan 8.360 nan 0.000 0.289 245 G N 1.891 109.984 108.800 -1.178 0.000 2.682 245 G HA2 0.770 4.740 3.960 0.017 0.000 0.290 245 G HA3 0.770 4.740 3.960 0.017 0.000 0.290 245 G C -0.677 173.549 174.900 -1.124 0.000 1.425 245 G CA -0.843 43.478 45.100 -1.297 0.000 0.807 245 G HN 0.173 nan 8.290 nan 0.000 0.482 246 M N -0.119 119.167 119.600 -0.523 0.000 2.572 246 M HA 0.673 5.163 4.480 0.017 0.000 0.299 246 M C -1.019 175.149 176.300 -0.219 0.000 1.205 246 M CA -1.055 54.061 55.300 -0.307 0.000 0.876 246 M CB 2.735 35.200 32.600 -0.226 0.000 1.728 246 M HN 0.214 nan 8.290 nan 0.000 0.458 247 V N 1.829 121.560 119.914 -0.306 0.000 2.588 247 V HA 0.591 4.721 4.120 0.017 0.000 0.304 247 V C -1.372 174.593 176.094 -0.215 0.000 1.042 247 V CA -0.525 61.668 62.300 -0.179 0.000 0.877 247 V CB 1.772 33.466 31.823 -0.214 0.000 0.996 247 V HN 0.639 nan 8.190 nan 0.000 0.425 248 F N 1.913 121.996 119.950 0.222 0.000 2.482 248 F HA 0.638 5.176 4.527 0.017 0.000 0.331 248 F C -0.075 176.013 175.800 0.481 0.000 1.115 248 F CA -0.565 57.625 58.000 0.317 0.000 0.955 248 F CB 1.899 41.038 39.000 0.233 0.000 1.136 248 F HN 0.394 nan 8.300 nan 0.000 0.452 249 D N 1.538 122.298 120.400 0.601 0.000 2.505 249 D HA 0.446 5.096 4.640 0.017 0.000 0.249 249 D C -0.841 175.616 176.300 0.261 0.000 1.082 249 D CA -0.271 53.982 54.000 0.422 0.000 0.839 249 D CB 2.393 43.340 40.800 0.244 0.000 1.317 249 D HN 0.100 nan 8.370 nan 0.000 0.497 250 V N 3.205 123.079 119.914 -0.066 0.000 2.655 250 V HA 0.057 4.187 4.120 0.017 0.000 0.300 250 V C 0.460 176.474 176.094 -0.132 0.000 1.044 250 V CA -0.379 61.702 62.300 -0.365 0.000 1.095 250 V CB 0.295 31.728 31.823 -0.650 0.000 0.952 250 V HN 0.457 nan 8.190 nan 0.000 0.485 251 N N 3.445 122.098 118.700 -0.079 0.000 2.405 251 N HA 0.076 4.827 4.740 0.017 0.000 0.260 251 N C 0.378 175.857 175.510 -0.052 0.000 1.152 251 N CA 0.156 53.194 53.050 -0.019 0.000 0.948 251 N CB 0.854 39.355 38.487 0.022 0.000 1.111 251 N HN 0.810 nan 8.380 nan 0.000 0.485 252 S N 1.003 116.681 115.700 -0.037 0.000 3.527 252 S HA -0.177 4.304 4.470 0.017 0.000 0.409 252 S C 1.261 175.814 174.600 -0.078 0.000 0.900 252 S CA -0.003 58.181 58.200 -0.027 0.000 1.320 252 S CB -1.082 62.124 63.200 0.010 0.000 0.915 252 S HN 0.610 nan 8.310 nan 0.000 0.575 253 L N 1.962 123.080 121.223 -0.175 0.000 1.976 253 L HA -0.209 4.141 4.340 0.017 0.000 0.223 253 L C 1.846 178.578 176.870 -0.230 0.000 1.081 253 L CA 2.336 56.994 54.840 -0.305 0.000 0.784 253 L CB -0.611 41.131 42.059 -0.528 0.000 0.896 253 L HN 0.719 nan 8.230 nan 0.000 0.438 254 Y N -0.686 119.563 120.300 -0.085 0.000 2.133 254 Y HA -0.154 4.406 4.550 0.017 0.000 0.287 254 Y C -0.106 175.758 175.900 -0.060 0.000 1.134 254 Y CA 1.108 59.133 58.100 -0.125 0.000 1.133 254 Y CB -1.681 36.663 38.460 -0.192 0.000 0.987 254 Y HN 0.286 nan 8.280 nan 0.000 0.502 255 P HA -0.203 nan 4.420 nan 0.000 0.219 255 P C 1.118 178.495 177.300 0.128 0.000 1.146 255 P CA 2.122 65.304 63.100 0.137 0.000 0.808 255 P CB -0.090 31.701 31.700 0.151 0.000 0.779 256 A N -0.649 122.210 122.820 0.065 0.000 1.929 256 A HA -0.181 4.149 4.320 0.017 0.000 0.216 256 A C 2.137 179.759 177.584 0.063 0.000 1.176 256 A CA 1.204 53.270 52.037 0.049 0.000 0.628 256 A CB -0.892 18.088 19.000 -0.033 0.000 0.816 256 A HN 0.095 nan 8.150 nan 0.000 0.444 257 Q N -0.312 119.514 119.800 0.043 0.000 2.083 257 Q HA -0.028 4.322 4.340 0.017 0.000 0.198 257 Q C 2.076 178.094 176.000 0.031 0.000 0.969 257 Q CA 1.435 57.251 55.803 0.021 0.000 0.838 257 Q CB -0.624 28.181 28.738 0.112 0.000 0.900 257 Q HN 0.760 nan 8.270 nan 0.000 0.436 258 M N -0.671 118.948 119.600 0.032 0.000 2.213 258 M HA -0.179 4.311 4.480 0.017 0.000 0.263 258 M C 1.909 178.321 176.300 0.186 0.000 1.062 258 M CA 1.371 56.645 55.300 -0.042 0.000 1.105 258 M CB -0.376 31.988 32.600 -0.393 0.000 1.385 258 M HN 0.113 nan 8.290 nan 0.000 0.417 259 Y N 0.273 120.624 120.300 0.086 0.000 2.314 259 Y HA -0.180 4.380 4.550 0.017 0.000 0.293 259 Y C 2.344 178.296 175.900 0.087 0.000 1.129 259 Y CA 1.634 59.813 58.100 0.132 0.000 1.201 259 Y CB 0.342 38.864 38.460 0.104 0.000 0.999 259 Y HN 0.304 nan 8.280 nan 0.000 0.541 260 S N -1.843 113.951 115.700 0.156 0.000 2.820 260 S HA 0.340 4.821 4.470 0.017 0.000 0.265 260 S C 0.047 174.580 174.600 -0.111 0.000 1.043 260 S CA -0.715 57.510 58.200 0.040 0.000 1.245 260 S CB 0.178 63.452 63.200 0.122 0.000 1.187 260 S HN -0.052 nan 8.310 nan 0.000 0.673 261 R N 1.308 121.681 120.500 -0.212 0.000 2.582 261 R HA 0.384 4.734 4.340 0.017 0.000 0.271 261 R C -0.453 175.703 176.300 -0.240 0.000 1.078 261 R CA -0.893 54.889 56.100 -0.530 0.000 1.127 261 R CB 0.290 30.008 30.300 -0.970 0.000 1.038 261 R HN 0.360 nan 8.270 nan 0.000 0.500 262 L N 3.340 124.450 121.223 -0.189 0.000 2.456 262 L HA 0.199 4.549 4.340 0.017 0.000 0.277 262 L C -0.662 176.346 176.870 0.231 0.000 1.124 262 L CA 0.624 55.516 54.840 0.087 0.000 0.880 262 L CB -0.123 42.048 42.059 0.186 0.000 1.192 262 L HN 0.357 nan 8.230 nan 0.000 0.463 263 L N 7.521 128.841 121.223 0.163 0.000 2.342 263 L HA 0.652 5.002 4.340 0.017 0.000 0.271 263 L C -2.150 174.763 176.870 0.072 0.000 1.008 263 L CA -1.953 52.986 54.840 0.164 0.000 0.818 263 L CB 2.138 44.341 42.059 0.240 0.000 1.296 263 L HN 0.491 nan 8.230 nan 0.000 0.427 264 P HA 0.226 nan 4.420 nan 0.000 0.277 264 P C -1.817 175.659 177.300 0.294 0.000 1.240 264 P CA -0.045 63.031 63.100 -0.040 0.000 0.798 264 P CB 1.070 32.490 31.700 -0.466 0.000 0.979 265 Y N -1.244 119.151 120.300 0.159 0.000 2.624 265 Y HA 0.622 5.182 4.550 0.017 0.000 0.334 265 Y C -0.083 175.843 175.900 0.044 0.000 1.155 265 Y CA -0.389 57.661 58.100 -0.083 0.000 1.046 265 Y CB 0.754 39.048 38.460 -0.277 0.000 1.316 265 Y HN 0.957 nan 8.280 nan 0.000 0.457 266 G N 1.572 110.376 108.800 0.006 0.000 2.698 266 G HA2 -0.072 3.898 3.960 0.017 0.000 0.225 266 G HA3 -0.072 3.898 3.960 0.017 0.000 0.225 266 G C -1.156 173.914 174.900 0.283 0.000 1.345 266 G CA -0.231 44.925 45.100 0.093 0.000 0.871 266 G HN 1.025 nan 8.290 nan 0.000 0.540 267 E N 1.171 121.478 120.200 0.178 0.000 2.290 267 E HA 0.569 4.929 4.350 0.017 0.000 0.277 267 E C -1.880 174.784 176.600 0.106 0.000 1.035 267 E CA -1.096 55.401 56.400 0.162 0.000 0.873 267 E CB 0.768 30.531 29.700 0.104 0.000 1.029 267 E HN 0.396 nan 8.360 nan 0.000 0.419 268 P HA 0.228 nan 4.420 nan 0.000 0.278 268 P C -0.721 176.450 177.300 -0.215 0.000 1.238 268 P CA -0.112 62.793 63.100 -0.325 0.000 0.794 268 P CB 0.683 32.028 31.700 -0.591 0.000 0.955 269 I N 1.756 122.163 120.570 -0.272 0.000 2.377 269 I HA 0.229 4.410 4.170 0.017 0.000 0.293 269 I C -0.069 175.962 176.117 -0.144 0.000 0.987 269 I CA -1.110 60.049 61.300 -0.234 0.000 1.185 269 I CB 1.717 39.464 38.000 -0.423 0.000 1.341 269 I HN -0.020 nan 8.210 nan 0.000 0.455 270 V N 7.049 126.898 119.914 -0.107 0.000 2.583 270 V HA 0.288 4.419 4.120 0.017 0.000 0.287 270 V C -0.221 175.864 176.094 -0.015 0.000 1.051 270 V CA -0.099 62.135 62.300 -0.109 0.000 1.010 270 V CB 0.878 32.653 31.823 -0.080 0.000 0.988 270 V HN 0.552 nan 8.190 nan 0.000 0.478 271 F N 1.707 121.651 119.950 -0.010 0.000 2.620 271 F HA 0.826 5.363 4.527 0.017 0.000 0.320 271 F C -0.412 175.395 175.800 0.011 0.000 1.069 271 F CA -1.409 56.576 58.000 -0.026 0.000 0.953 271 F CB 1.377 40.347 39.000 -0.050 0.000 1.322 271 F HN 0.411 nan 8.300 nan 0.000 0.479 272 E N 0.726 121.104 120.200 0.297 0.000 2.202 272 E HA 0.570 4.931 4.350 0.017 0.000 0.272 272 E C 0.270 177.032 176.600 0.270 0.000 0.951 272 E CA -0.415 56.097 56.400 0.187 0.000 0.813 272 E CB 1.725 31.479 29.700 0.091 0.000 1.151 272 E HN 1.156 nan 8.360 nan 0.000 0.398 273 G N 2.566 111.486 108.800 0.199 0.000 2.539 273 G HA2 -0.323 3.647 3.960 0.017 0.000 0.256 273 G HA3 -0.323 3.647 3.960 0.017 0.000 0.256 273 G C -0.352 174.732 174.900 0.308 0.000 1.233 273 G CA 0.005 45.221 45.100 0.194 0.000 0.936 273 G HN 0.530 nan 8.290 nan 0.000 0.571 274 K N -0.026 120.444 120.400 0.117 0.000 2.205 274 K HA 0.474 4.805 4.320 0.017 0.000 0.279 274 K C 0.142 176.609 176.600 -0.223 0.000 1.027 274 K CA -0.680 55.566 56.287 -0.067 0.000 0.932 274 K CB 0.636 32.824 32.500 -0.519 0.000 1.032 274 K HN 0.619 nan 8.250 nan 0.000 0.466 275 Y N 3.430 123.444 120.300 -0.477 0.000 2.712 275 Y HA 0.069 4.629 4.550 0.017 0.000 0.333 275 Y C -0.768 174.797 175.900 -0.558 0.000 1.225 275 Y CA 0.263 57.788 58.100 -0.957 0.000 1.499 275 Y CB 0.606 38.371 38.460 -1.158 0.000 1.288 275 Y HN 0.221 nan 8.280 nan 0.000 0.575 276 V N 7.616 126.803 119.914 -1.211 0.000 2.628 276 V HA 0.067 4.198 4.120 0.017 0.000 0.306 276 V C -0.579 174.920 176.094 -0.992 0.000 1.045 276 V CA -1.322 60.538 62.300 -0.733 0.000 0.905 276 V CB 1.586 33.115 31.823 -0.489 0.000 0.997 276 V HN 0.947 nan 8.190 nan 0.000 0.436 277 W N 5.103 126.116 121.300 -0.479 0.000 2.347 277 W HA 0.082 4.752 4.660 0.017 0.000 0.333 277 W C -0.750 175.640 176.519 -0.215 0.000 1.383 277 W CA 0.394 57.623 57.345 -0.193 0.000 1.283 277 W CB 0.654 30.109 29.460 -0.008 0.000 1.253 277 W HN 0.630 nan 8.180 nan 0.000 0.563 278 D N 5.562 125.408 120.400 -0.925 0.000 2.389 278 D HA 0.004 4.654 4.640 0.017 0.000 0.256 278 D C 1.022 176.657 176.300 -1.108 0.000 1.239 278 D CA -0.230 53.286 54.000 -0.807 0.000 0.925 278 D CB 0.918 41.494 40.800 -0.374 0.000 1.145 278 D HN 0.676 nan 8.370 nan 0.000 0.542 279 E N 2.479 121.954 120.200 -1.208 0.000 2.169 279 E HA -0.255 4.105 4.350 0.017 0.000 0.202 279 E C 0.275 176.663 176.600 -0.353 0.000 1.016 279 E CA 1.493 57.471 56.400 -0.703 0.000 0.817 279 E CB 0.339 29.950 29.700 -0.148 0.000 0.736 279 E HN 0.442 nan 8.360 nan 0.000 0.462 280 D N -1.120 119.131 120.400 -0.249 0.000 2.289 280 D HA -0.070 4.580 4.640 0.017 0.000 0.207 280 D C -0.117 175.952 176.300 -0.386 0.000 0.966 280 D CA 0.737 54.612 54.000 -0.208 0.000 0.868 280 D CB 0.203 40.954 40.800 -0.082 0.000 0.943 280 D HN 0.273 nan 8.370 nan 0.000 0.514 281 Y N -0.369 119.813 120.300 -0.196 0.000 2.658 281 Y HA 0.250 4.810 4.550 0.017 0.000 0.362 281 Y C -1.813 174.076 175.900 -0.018 0.000 1.017 281 Y CA -1.931 56.126 58.100 -0.072 0.000 1.134 281 Y CB 1.625 40.071 38.460 -0.024 0.000 1.144 281 Y HN -0.104 nan 8.280 nan 0.000 0.655 282 P HA -0.137 nan 4.420 nan 0.000 0.216 282 P C -0.003 177.459 177.300 0.269 0.000 1.150 282 P CA 1.493 64.673 63.100 0.133 0.000 0.837 282 P CB 0.584 32.404 31.700 0.201 0.000 0.786 283 L N -0.637 120.702 121.223 0.193 0.000 2.375 283 L HA 0.463 4.813 4.340 0.017 0.000 0.268 283 L C 0.666 177.752 176.870 0.361 0.000 1.058 283 L CA -0.847 54.083 54.840 0.150 0.000 0.803 283 L CB 0.829 42.737 42.059 -0.251 0.000 1.212 283 L HN 0.202 nan 8.230 nan 0.000 0.451 284 H N 0.255 119.502 119.070 0.294 0.000 3.003 284 H HA 0.483 5.049 4.556 0.017 0.000 0.327 284 H C -1.808 173.839 175.328 0.532 0.000 1.353 284 H CA -0.910 55.418 56.048 0.467 0.000 1.142 284 H CB 1.554 31.404 29.762 0.148 0.000 1.864 284 H HN 0.443 nan 8.280 nan 0.000 0.529 285 I N 1.954 122.925 120.570 0.667 0.000 2.389 285 I HA 0.162 4.342 4.170 0.017 0.000 0.288 285 I C -0.534 175.896 176.117 0.522 0.000 0.999 285 I CA -0.550 61.029 61.300 0.463 0.000 1.129 285 I CB 2.035 40.344 38.000 0.515 0.000 1.288 285 I HN 0.464 nan 8.210 nan 0.000 0.444 286 Q N 5.821 125.871 119.800 0.417 0.000 2.316 286 Q HA 0.267 4.617 4.340 0.017 0.000 0.264 286 Q C -0.916 175.152 176.000 0.113 0.000 0.987 286 Q CA -0.495 55.537 55.803 0.383 0.000 0.852 286 Q CB 1.209 30.253 28.738 0.510 0.000 1.287 286 Q HN 0.602 nan 8.270 nan 0.000 0.448 287 H N 5.772 124.652 119.070 -0.317 0.000 2.705 287 H HA 0.442 5.008 4.556 0.017 0.000 0.291 287 H C -0.544 174.515 175.328 -0.450 0.000 1.085 287 H CA -0.638 54.898 56.048 -0.853 0.000 1.357 287 H CB 0.366 29.152 29.762 -1.627 0.000 1.419 287 H HN 0.723 nan 8.280 nan 0.000 0.462 288 I N 1.939 122.335 120.570 -0.290 0.000 2.957 288 I HA 0.596 4.776 4.170 0.017 0.000 0.310 288 I C -1.142 174.787 176.117 -0.314 0.000 1.063 288 I CA -1.398 59.682 61.300 -0.365 0.000 1.033 288 I CB 2.562 40.347 38.000 -0.358 0.000 1.230 288 I HN 0.453 nan 8.210 nan 0.000 0.447 289 R N 2.419 122.735 120.500 -0.306 0.000 2.513 289 R HA 0.764 5.114 4.340 0.017 0.000 0.301 289 R C -1.283 174.935 176.300 -0.137 0.000 0.968 289 R CA -0.295 55.695 56.100 -0.183 0.000 0.872 289 R CB 1.858 32.048 30.300 -0.185 0.000 1.177 289 R HN 1.077 nan 8.270 nan 0.000 0.444 290 C N -0.375 118.898 119.300 -0.044 0.000 3.249 290 C HA 0.560 5.030 4.460 0.017 0.000 0.350 290 C C -1.382 173.644 174.990 0.060 0.000 1.431 290 C CA -0.986 58.034 59.018 0.003 0.000 1.209 290 C CB 1.561 29.299 27.740 -0.003 0.000 1.546 290 C HN 0.816 nan 8.230 nan 0.000 0.450 291 E N 0.064 120.313 120.200 0.081 0.000 2.277 291 E HA 0.842 5.202 4.350 0.017 0.000 0.266 291 E C -1.377 175.306 176.600 0.140 0.000 0.901 291 E CA -0.269 56.121 56.400 -0.016 0.000 0.782 291 E CB 2.380 32.089 29.700 0.015 0.000 1.228 291 E HN 0.683 nan 8.360 nan 0.000 0.424 292 F N -1.261 118.772 119.950 0.138 0.000 2.668 292 F HA 0.625 5.163 4.527 0.017 0.000 0.309 292 F C -1.057 174.898 175.800 0.258 0.000 1.117 292 F CA -1.067 57.023 58.000 0.150 0.000 0.951 292 F CB 1.496 40.491 39.000 -0.009 0.000 1.323 292 F HN 0.069 nan 8.300 nan 0.000 0.451 293 E N 2.218 122.743 120.200 0.542 0.000 2.281 293 E HA 0.279 4.640 4.350 0.017 0.000 0.266 293 E C -1.474 175.328 176.600 0.337 0.000 0.893 293 E CA -0.810 55.833 56.400 0.405 0.000 0.798 293 E CB 2.814 32.699 29.700 0.308 0.000 1.245 293 E HN 0.807 nan 8.360 nan 0.000 0.410 294 L N 2.899 124.244 121.223 0.204 0.000 2.578 294 L HA -0.014 4.337 4.340 0.017 0.000 0.279 294 L C 0.294 177.115 176.870 -0.082 0.000 1.227 294 L CA 0.797 55.494 54.840 -0.239 0.000 0.900 294 L CB 0.111 42.032 42.059 -0.230 0.000 1.144 294 L HN 0.308 nan 8.230 nan 0.000 0.496 295 K N 4.183 124.502 120.400 -0.135 0.000 2.258 295 K HA 0.127 4.457 4.320 0.017 0.000 0.264 295 K C -0.197 176.448 176.600 0.075 0.000 1.007 295 K CA -0.324 55.959 56.287 -0.007 0.000 0.941 295 K CB 0.376 32.829 32.500 -0.077 0.000 0.966 295 K HN 0.594 nan 8.250 nan 0.000 0.480 296 E N 0.386 120.637 120.200 0.084 0.000 2.366 296 E HA 0.041 4.402 4.350 0.017 0.000 0.266 296 E C 0.590 177.171 176.600 -0.033 0.000 1.015 296 E CA 0.366 56.796 56.400 0.050 0.000 0.906 296 E CB 0.440 30.170 29.700 0.049 0.000 0.979 296 E HN 0.845 nan 8.360 nan 0.000 0.443 297 G N 2.836 111.564 108.800 -0.119 0.000 2.132 297 G HA2 -0.283 3.687 3.960 0.017 0.000 0.228 297 G HA3 -0.283 3.687 3.960 0.017 0.000 0.228 297 G C -0.684 173.409 174.900 -1.346 0.000 1.000 297 G CA -0.268 44.527 45.100 -0.509 0.000 0.693 297 G HN 0.487 nan 8.290 nan 0.000 0.515 298 Y N -0.789 119.082 120.300 -0.715 0.000 2.536 298 Y HA 0.673 5.233 4.550 0.017 0.000 0.347 298 Y C 0.989 176.594 175.900 -0.492 0.000 1.000 298 Y CA -1.220 56.400 58.100 -0.801 0.000 1.051 298 Y CB 1.339 39.380 38.460 -0.698 0.000 1.259 298 Y HN 0.127 nan 8.280 nan 0.000 0.468 299 I N 4.292 124.699 120.570 -0.273 0.000 2.581 299 I HA 0.231 4.411 4.170 0.017 0.000 0.288 299 I C -2.326 173.660 176.117 -0.217 0.000 1.047 299 I CA -1.919 59.182 61.300 -0.332 0.000 1.374 299 I CB 0.760 38.460 38.000 -0.499 0.000 1.423 299 I HN 0.275 nan 8.210 nan 0.000 0.549 300 P HA 0.112 nan 4.420 nan 0.000 0.274 300 P C 0.212 177.485 177.300 -0.045 0.000 1.231 300 P CA -0.079 62.938 63.100 -0.137 0.000 0.790 300 P CB 0.791 32.505 31.700 0.024 0.000 0.951 301 T N -2.270 112.425 114.554 0.236 0.000 3.010 301 T HA 0.246 4.606 4.350 0.017 0.000 0.253 301 T C 0.685 175.554 174.700 0.281 0.000 0.939 301 T CA 0.030 62.226 62.100 0.160 0.000 0.910 301 T CB -0.352 68.436 68.868 -0.132 0.000 1.226 301 T HN 0.139 nan 8.240 nan 0.000 0.508 302 I N 3.860 124.565 120.570 0.224 0.000 2.406 302 I HA 0.241 4.421 4.170 0.017 0.000 0.293 302 I C 0.361 176.538 176.117 0.101 0.000 1.101 302 I CA -0.355 60.933 61.300 -0.020 0.000 1.334 302 I CB 0.420 38.177 38.000 -0.406 0.000 1.421 302 I HN 0.472 nan 8.210 nan 0.000 0.513 303 Q N 7.407 127.198 119.800 -0.015 0.000 2.297 303 Q HA 0.776 5.126 4.340 0.017 0.000 0.269 303 Q C -1.144 174.753 176.000 -0.172 0.000 1.051 303 Q CA -0.918 54.724 55.803 -0.268 0.000 0.869 303 Q CB 2.801 31.154 28.738 -0.641 0.000 1.346 303 Q HN 0.583 nan 8.270 nan 0.000 0.457 304 I N 1.760 122.207 120.570 -0.204 0.000 2.517 304 I HA 0.326 4.506 4.170 0.017 0.000 0.280 304 I C -0.234 175.818 176.117 -0.108 0.000 1.061 304 I CA -0.488 60.756 61.300 -0.092 0.000 1.091 304 I CB 1.726 39.712 38.000 -0.024 0.000 1.205 304 I HN 0.770 nan 8.210 nan 0.000 0.459 305 K N 4.950 125.306 120.400 -0.072 0.000 2.660 305 K HA 0.478 4.808 4.320 0.017 0.000 0.262 305 K C 0.103 176.711 176.600 0.013 0.000 0.981 305 K CA -0.650 55.614 56.287 -0.038 0.000 1.532 305 K CB 0.624 33.110 32.500 -0.024 0.000 2.490 305 K HN 0.343 nan 8.250 nan 0.000 0.886 306 R N 1.404 121.923 120.500 0.032 0.000 3.752 306 R HA -0.127 4.224 4.340 0.017 0.000 0.227 306 R C -0.294 176.026 176.300 0.034 0.000 0.592 306 R CA 0.190 56.310 56.100 0.034 0.000 0.981 306 R CB -0.408 29.911 30.300 0.032 0.000 0.973 306 R HN 0.317 nan 8.270 nan 0.000 0.330 307 S N 0.933 116.663 115.700 0.050 0.000 2.739 307 S HA 0.328 4.809 4.470 0.017 0.000 0.306 307 S C 1.170 175.814 174.600 0.073 0.000 1.115 307 S CA -0.947 57.293 58.200 0.067 0.000 0.985 307 S CB 1.205 64.460 63.200 0.092 0.000 1.133 307 S HN 0.567 nan 8.310 nan 0.000 0.541 308 R N 0.292 120.857 120.500 0.107 0.000 2.259 308 R HA -0.213 4.137 4.340 0.017 0.000 0.247 308 R C 1.356 177.686 176.300 0.051 0.000 1.114 308 R CA 2.416 58.597 56.100 0.136 0.000 0.926 308 R CB -1.284 29.213 30.300 0.328 0.000 0.937 308 R HN 0.692 nan 8.270 nan 0.000 0.434 309 F N -3.588 116.390 119.950 0.047 0.000 2.532 309 F HA 0.232 4.769 4.527 0.017 0.000 0.276 309 F C 0.327 176.042 175.800 -0.142 0.000 0.911 309 F CA -0.136 57.876 58.000 0.020 0.000 1.196 309 F CB -0.024 39.093 39.000 0.195 0.000 1.087 309 F HN -0.134 nan 8.300 nan 0.000 0.775 310 Y N 1.655 122.097 120.300 0.237 0.000 2.364 310 Y HA 0.355 4.916 4.550 0.017 0.000 0.340 310 Y C 0.462 176.427 175.900 0.108 0.000 0.975 310 Y CA -1.781 56.406 58.100 0.146 0.000 1.089 310 Y CB 1.175 39.714 38.460 0.133 0.000 1.192 310 Y HN -0.063 nan 8.280 nan 0.000 0.454 311 K N 1.087 121.585 120.400 0.164 0.000 2.829 311 K HA 0.801 5.132 4.320 0.017 0.000 0.302 311 K C -0.034 176.652 176.600 0.143 0.000 1.028 311 K CA -0.340 56.022 56.287 0.124 0.000 1.054 311 K CB 0.146 32.694 32.500 0.081 0.000 1.279 311 K HN 0.841 nan 8.250 nan 0.000 0.485 312 G N 0.555 109.421 108.800 0.111 0.000 2.604 312 G HA2 -0.132 3.838 3.960 0.017 0.000 0.225 312 G HA3 -0.132 3.838 3.960 0.017 0.000 0.225 312 G C -1.258 173.692 174.900 0.082 0.000 1.059 312 G CA -0.581 44.587 45.100 0.114 0.000 1.203 312 G HN 0.687 nan 8.290 nan 0.000 0.630 313 N N 0.931 119.661 118.700 0.050 0.000 1.670 313 N HA -0.066 4.684 4.740 0.017 0.000 0.343 313 N C 0.008 175.478 175.510 -0.067 0.000 1.274 313 N CA 1.131 54.145 53.050 -0.060 0.000 0.788 313 N CB 0.378 38.855 38.487 -0.017 0.000 1.019 313 N HN 0.648 nan 8.380 nan 0.000 0.515 314 E N 2.329 122.430 120.200 -0.165 0.000 2.133 314 E HA 0.190 4.550 4.350 0.017 0.000 0.274 314 E C -1.107 175.389 176.600 -0.174 0.000 0.930 314 E CA -0.454 55.920 56.400 -0.042 0.000 0.770 314 E CB 0.875 30.591 29.700 0.027 0.000 1.104 314 E HN 0.420 nan 8.360 nan 0.000 0.403 315 Y N 2.580 122.983 120.300 0.172 0.000 2.353 315 Y HA 0.232 4.792 4.550 0.017 0.000 0.340 315 Y C 0.276 176.307 175.900 0.218 0.000 0.972 315 Y CA -0.759 57.453 58.100 0.187 0.000 1.157 315 Y CB 0.627 39.203 38.460 0.194 0.000 1.157 315 Y HN 0.309 nan 8.280 nan 0.000 0.495 316 L N 4.205 125.623 121.223 0.325 0.000 2.456 316 L HA 0.184 4.534 4.340 0.017 0.000 0.272 316 L C 0.878 178.033 176.870 0.476 0.000 1.189 316 L CA 0.133 55.197 54.840 0.374 0.000 0.846 316 L CB 0.634 42.947 42.059 0.423 0.000 1.111 316 L HN 0.675 nan 8.230 nan 0.000 0.475 317 K N 0.557 121.209 120.400 0.420 0.000 2.373 317 K HA 0.206 4.536 4.320 0.017 0.000 0.200 317 K C 0.070 176.938 176.600 0.448 0.000 1.054 317 K CA 0.080 56.590 56.287 0.372 0.000 1.065 317 K CB 1.044 33.685 32.500 0.235 0.000 0.886 317 K HN 0.582 nan 8.250 nan 0.000 0.546 318 S N -0.399 115.567 115.700 0.444 0.000 2.565 318 S HA 0.090 4.570 4.470 0.017 0.000 0.274 318 S C 0.243 174.735 174.600 -0.180 0.000 1.144 318 S CA -0.495 57.813 58.200 0.181 0.000 0.849 318 S CB 1.327 64.590 63.200 0.105 0.000 1.103 318 S HN 0.134 nan 8.310 nan 0.000 0.455 319 S N 1.904 117.141 115.700 -0.772 0.000 2.470 319 S HA 0.308 4.789 4.470 0.017 0.000 0.225 319 S C 1.406 175.847 174.600 -0.265 0.000 1.006 319 S CA 0.616 58.394 58.200 -0.703 0.000 0.934 319 S CB -0.792 61.864 63.200 -0.906 0.000 0.778 319 S HN 2.381 nan 8.310 nan 0.000 0.517 320 G N 1.115 109.804 108.800 -0.185 0.000 2.363 320 G HA2 0.185 4.155 3.960 0.017 0.000 0.286 320 G HA3 0.185 4.155 3.960 0.017 0.000 0.286 320 G C 1.033 175.884 174.900 -0.082 0.000 0.975 320 G CA 0.374 45.422 45.100 -0.088 0.000 1.309 320 G HN 1.673 nan 8.290 nan 0.000 0.491 321 G N -0.366 108.378 108.800 -0.094 0.000 2.417 321 G HA2 -0.275 3.695 3.960 0.017 0.000 0.233 321 G HA3 -0.275 3.695 3.960 0.017 0.000 0.233 321 G C 0.351 175.205 174.900 -0.076 0.000 1.103 321 G CA 0.882 45.937 45.100 -0.075 0.000 0.647 321 G HN 1.061 nan 8.290 nan 0.000 0.512 322 E N 0.472 120.622 120.200 -0.085 0.000 2.231 322 E HA 0.541 4.901 4.350 0.017 0.000 0.277 322 E C 0.128 176.674 176.600 -0.090 0.000 0.999 322 E CA -0.744 55.614 56.400 -0.070 0.000 0.827 322 E CB 1.550 31.222 29.700 -0.047 0.000 1.101 322 E HN 0.383 nan 8.360 nan 0.000 0.393 323 I N 2.596 123.131 120.570 -0.058 0.000 2.452 323 I HA 0.071 4.251 4.170 0.017 0.000 0.287 323 I C 0.508 176.611 176.117 -0.023 0.000 1.079 323 I CA -0.024 61.248 61.300 -0.047 0.000 1.387 323 I CB 0.695 38.675 38.000 -0.033 0.000 1.404 323 I HN 0.480 nan 8.210 nan 0.000 0.522 324 A N 6.240 129.061 122.820 0.002 0.000 2.286 324 A HA 0.311 4.642 4.320 0.017 0.000 0.286 324 A C -0.391 177.229 177.584 0.060 0.000 1.097 324 A CA -0.449 51.633 52.037 0.075 0.000 0.821 324 A CB 0.639 19.790 19.000 0.250 0.000 1.076 324 A HN 0.735 nan 8.150 nan 0.000 0.490 325 D N 1.103 121.545 120.400 0.070 0.000 2.481 325 D HA 0.585 5.235 4.640 0.017 0.000 0.246 325 D C -1.423 174.927 176.300 0.083 0.000 1.109 325 D CA 0.001 54.043 54.000 0.071 0.000 0.845 325 D CB 0.853 41.711 40.800 0.096 0.000 1.160 325 D HN 0.433 nan 8.370 nan 0.000 0.534 326 L N 2.613 123.870 121.223 0.056 0.000 2.409 326 L HA 0.539 4.889 4.340 0.017 0.000 0.262 326 L C -1.268 175.625 176.870 0.039 0.000 0.992 326 L CA -0.972 53.909 54.840 0.067 0.000 0.817 326 L CB 2.515 44.569 42.059 -0.008 0.000 1.350 326 L HN 0.303 nan 8.230 nan 0.000 0.411 327 W N 3.536 124.850 121.300 0.025 0.000 2.411 327 W HA 0.730 5.400 4.660 0.017 0.000 0.317 327 W C -0.984 175.541 176.519 0.010 0.000 1.030 327 W CA -0.164 57.218 57.345 0.061 0.000 1.239 327 W CB 1.357 30.865 29.460 0.080 0.000 1.304 327 W HN 0.103 nan 8.180 nan 0.000 0.437 328 L N 3.360 124.680 121.223 0.162 0.000 2.401 328 L HA 0.541 4.891 4.340 0.017 0.000 0.266 328 L C 0.581 177.409 176.870 -0.069 0.000 0.991 328 L CA -1.124 53.718 54.840 0.003 0.000 0.818 328 L CB 1.991 44.007 42.059 -0.071 0.000 1.321 328 L HN 0.405 nan 8.230 nan 0.000 0.413 329 S N 0.093 115.635 115.700 -0.264 0.000 2.593 329 S HA 0.054 4.535 4.470 0.017 0.000 0.269 329 S C 1.050 175.373 174.600 -0.461 0.000 1.334 329 S CA -0.418 57.479 58.200 -0.505 0.000 1.015 329 S CB 0.648 63.156 63.200 -1.154 0.000 0.912 329 S HN 0.806 nan 8.310 nan 0.000 0.541 330 N N 1.192 119.588 118.700 -0.507 0.000 2.364 330 N HA -0.130 4.620 4.740 0.017 0.000 0.183 330 N C 1.365 176.644 175.510 -0.386 0.000 1.022 330 N CA 1.126 53.877 53.050 -0.498 0.000 0.883 330 N CB -0.846 37.317 38.487 -0.539 0.000 0.965 330 N HN 0.432 nan 8.380 nan 0.000 0.438 331 V N 1.998 121.586 119.914 -0.544 0.000 2.323 331 V HA -0.168 3.963 4.120 0.017 0.000 0.244 331 V C 2.081 177.920 176.094 -0.425 0.000 1.041 331 V CA 1.783 63.681 62.300 -0.669 0.000 1.025 331 V CB -0.474 30.692 31.823 -1.096 0.000 0.656 331 V HN 0.228 nan 8.190 nan 0.000 0.451 332 D N -0.043 120.117 120.400 -0.399 0.000 2.117 332 D HA -0.141 4.510 4.640 0.017 0.000 0.198 332 D C 2.047 178.213 176.300 -0.223 0.000 0.982 332 D CA 1.195 55.028 54.000 -0.279 0.000 0.828 332 D CB -0.049 40.589 40.800 -0.271 0.000 0.967 332 D HN 0.331 nan 8.370 nan 0.000 0.464 333 L N 1.545 122.644 121.223 -0.207 0.000 2.083 333 L HA -0.142 4.208 4.340 0.017 0.000 0.209 333 L C 2.100 178.908 176.870 -0.104 0.000 1.083 333 L CA 1.711 56.469 54.840 -0.137 0.000 0.752 333 L CB -0.411 41.605 42.059 -0.071 0.000 0.899 333 L HN -0.058 nan 8.230 nan 0.000 0.433 334 E N -0.840 119.297 120.200 -0.104 0.000 2.208 334 E HA -0.180 4.180 4.350 0.017 0.000 0.193 334 E C 2.151 178.726 176.600 -0.040 0.000 0.988 334 E CA 0.894 57.264 56.400 -0.050 0.000 0.828 334 E CB -0.063 29.610 29.700 -0.045 0.000 0.763 334 E HN 0.610 nan 8.360 nan 0.000 0.478 335 L N 0.239 121.411 121.223 -0.085 0.000 2.131 335 L HA -0.065 4.285 4.340 0.017 0.000 0.206 335 L C 2.697 179.454 176.870 -0.189 0.000 1.087 335 L CA 0.640 55.386 54.840 -0.156 0.000 0.767 335 L CB -0.278 41.629 42.059 -0.255 0.000 0.917 335 L HN 0.302 nan 8.230 nan 0.000 0.441 336 M N 0.172 119.668 119.600 -0.172 0.000 2.117 336 M HA -0.242 4.249 4.480 0.017 0.000 0.262 336 M C 2.121 178.382 176.300 -0.066 0.000 1.065 336 M CA 1.829 57.032 55.300 -0.163 0.000 1.114 336 M CB 0.004 32.406 32.600 -0.330 0.000 1.361 336 M HN 0.042 nan 8.290 nan 0.000 0.408 337 K N -0.224 120.129 120.400 -0.077 0.000 2.209 337 K HA -0.203 4.127 4.320 0.017 0.000 0.204 337 K C 1.871 178.433 176.600 -0.063 0.000 1.048 337 K CA 1.551 57.806 56.287 -0.053 0.000 0.940 337 K CB -0.127 32.356 32.500 -0.028 0.000 0.729 337 K HN 0.536 nan 8.250 nan 0.000 0.451 338 E N 0.146 120.310 120.200 -0.061 0.000 2.140 338 E HA -0.099 4.261 4.350 0.017 0.000 0.191 338 E C 1.445 177.796 176.600 -0.414 0.000 0.973 338 E CA 0.582 56.899 56.400 -0.138 0.000 0.829 338 E CB 0.182 29.877 29.700 -0.009 0.000 0.781 338 E HN 0.492 nan 8.360 nan 0.000 0.466 339 H N -1.653 117.146 119.070 -0.451 0.000 2.551 339 H HA 0.057 4.623 4.556 0.017 0.000 0.266 339 H C -0.169 174.877 175.328 -0.470 0.000 0.964 339 H CA 0.144 55.804 56.048 -0.647 0.000 1.180 339 H CB 0.523 30.104 29.762 -0.301 0.000 1.408 339 H HN 0.083 nan 8.280 nan 0.000 0.563 340 Y N -0.096 120.081 120.300 -0.205 0.000 2.634 340 Y HA 0.248 4.808 4.550 0.017 0.000 0.340 340 Y C -0.173 175.641 175.900 -0.143 0.000 1.058 340 Y CA -1.544 56.487 58.100 -0.116 0.000 1.081 340 Y CB 1.125 39.552 38.460 -0.054 0.000 1.295 340 Y HN -0.116 nan 8.280 nan 0.000 0.487 341 D N 1.925 122.374 120.400 0.082 0.000 2.329 341 D HA 0.401 5.051 4.640 0.017 0.000 0.232 341 D C -0.937 175.207 176.300 -0.260 0.000 1.088 341 D CA -0.104 53.805 54.000 -0.152 0.000 0.835 341 D CB 1.247 41.944 40.800 -0.171 0.000 1.078 341 D HN 0.351 nan 8.370 nan 0.000 0.495 342 L N 2.892 123.919 121.223 -0.328 0.000 2.295 342 L HA 0.396 4.746 4.340 0.017 0.000 0.285 342 L C -0.562 176.057 176.870 -0.419 0.000 1.035 342 L CA -0.803 53.894 54.840 -0.239 0.000 0.806 342 L CB 0.752 42.741 42.059 -0.117 0.000 1.214 342 L HN 0.260 nan 8.230 nan 0.000 0.426 343 Y N 1.918 122.244 120.300 0.043 0.000 2.393 343 Y HA 0.276 4.836 4.550 0.017 0.000 0.341 343 Y C 0.340 176.233 175.900 -0.012 0.000 0.988 343 Y CA -1.122 56.986 58.100 0.013 0.000 1.078 343 Y CB 1.575 40.038 38.460 0.005 0.000 1.203 343 Y HN 0.617 nan 8.280 nan 0.000 0.453 344 N N 0.388 119.186 118.700 0.164 0.000 2.688 344 N HA -0.165 4.585 4.740 0.017 0.000 0.258 344 N C -1.098 174.414 175.510 0.003 0.000 1.016 344 N CA 0.369 53.461 53.050 0.070 0.000 0.747 344 N CB -1.235 37.285 38.487 0.055 0.000 0.895 344 N HN 0.271 nan 8.380 nan 0.000 0.543 345 V N 0.359 120.256 119.914 -0.028 0.000 2.479 345 V HA 0.045 4.175 4.120 0.017 0.000 0.281 345 V C 0.951 176.930 176.094 -0.192 0.000 1.031 345 V CA 0.233 62.441 62.300 -0.153 0.000 1.038 345 V CB 1.155 32.865 31.823 -0.187 0.000 0.981 345 V HN 0.289 nan 8.190 nan 0.000 0.478 346 E N 4.348 124.387 120.200 -0.269 0.000 2.155 346 E HA 0.359 4.720 4.350 0.017 0.000 0.264 346 E C -1.582 174.822 176.600 -0.328 0.000 0.886 346 E CA -0.708 55.571 56.400 -0.203 0.000 0.752 346 E CB 0.952 30.570 29.700 -0.136 0.000 1.133 346 E HN 0.642 nan 8.360 nan 0.000 0.414 347 Y N 4.777 125.037 120.300 -0.066 0.000 2.404 347 Y HA 0.180 4.740 4.550 0.017 0.000 0.344 347 Y C 0.974 176.815 175.900 -0.098 0.000 0.995 347 Y CA -0.191 57.872 58.100 -0.062 0.000 1.201 347 Y CB 0.589 39.060 38.460 0.018 0.000 1.151 347 Y HN 0.573 nan 8.280 nan 0.000 0.517 348 I N 1.107 121.598 120.570 -0.131 0.000 2.499 348 I HA -0.001 4.179 4.170 0.017 0.000 0.243 348 I C 0.625 176.708 176.117 -0.057 0.000 1.085 348 I CA 0.673 61.864 61.300 -0.183 0.000 1.422 348 I CB 0.111 37.804 38.000 -0.513 0.000 1.165 348 I HN 0.611 nan 8.210 nan 0.000 0.440 349 S N -0.947 114.703 115.700 -0.082 0.000 2.656 349 S HA 0.711 5.192 4.470 0.017 0.000 0.265 349 S C -0.661 173.760 174.600 -0.299 0.000 1.110 349 S CA -0.233 57.901 58.200 -0.110 0.000 0.821 349 S CB 1.413 64.561 63.200 -0.086 0.000 1.099 349 S HN 0.412 nan 8.310 nan 0.000 0.471 350 G N -0.374 107.873 108.800 -0.923 0.000 2.650 350 G HA2 0.629 4.600 3.960 0.017 0.000 0.310 350 G HA3 0.629 4.600 3.960 0.017 0.000 0.310 350 G C -2.259 172.126 174.900 -0.857 0.000 1.270 350 G CA -0.824 43.821 45.100 -0.757 0.000 0.810 350 G HN 1.031 nan 8.290 nan 0.000 0.493 351 L N 0.414 121.526 121.223 -0.184 0.000 2.410 351 L HA 0.541 4.892 4.340 0.017 0.000 0.270 351 L C -0.359 176.668 176.870 0.262 0.000 0.983 351 L CA -0.829 53.981 54.840 -0.050 0.000 0.822 351 L CB 2.408 44.445 42.059 -0.037 0.000 1.285 351 L HN 0.336 nan 8.230 nan 0.000 0.409 352 K N 2.249 122.749 120.400 0.167 0.000 2.118 352 K HA 0.764 5.094 4.320 0.017 0.000 0.254 352 K C -1.450 175.138 176.600 -0.020 0.000 0.961 352 K CA -0.541 55.949 56.287 0.339 0.000 0.876 352 K CB 1.835 34.533 32.500 0.331 0.000 1.077 352 K HN 0.209 nan 8.250 nan 0.000 0.440 353 F N 0.644 120.820 119.950 0.377 0.000 2.588 353 F HA 0.375 4.912 4.527 0.017 0.000 0.310 353 F C 0.166 175.913 175.800 -0.088 0.000 1.082 353 F CA -1.070 57.050 58.000 0.200 0.000 0.929 353 F CB 1.412 40.411 39.000 -0.002 0.000 1.254 353 F HN 0.150 nan 8.300 nan 0.000 0.455 354 K N 1.234 121.437 120.400 -0.328 0.000 2.168 354 K HA 0.787 5.118 4.320 0.017 0.000 0.258 354 K C -0.595 175.714 176.600 -0.484 0.000 1.010 354 K CA -0.449 55.394 56.287 -0.740 0.000 0.929 354 K CB 1.052 32.854 32.500 -1.164 0.000 0.998 354 K HN 0.738 nan 8.250 nan 0.000 0.479 355 A N 0.814 123.502 122.820 -0.220 0.000 2.587 355 A HA 0.661 4.991 4.320 0.017 0.000 0.293 355 A C -1.030 176.679 177.584 0.208 0.000 1.087 355 A CA -0.549 51.514 52.037 0.044 0.000 0.692 355 A CB 2.247 21.259 19.000 0.021 0.000 1.291 355 A HN 0.559 nan 8.150 nan 0.000 0.407 356 T N -1.004 113.674 114.554 0.206 0.000 2.821 356 T HA 0.566 4.927 4.350 0.017 0.000 0.306 356 T C 0.410 175.146 174.700 0.060 0.000 1.313 356 T CA 0.549 62.712 62.100 0.105 0.000 1.012 356 T CB 1.436 70.313 68.868 0.015 0.000 1.298 356 T HN 1.556 nan 8.240 nan 0.000 0.502 357 T N -0.929 113.635 114.554 0.017 0.000 3.085 357 T HA 0.331 4.691 4.350 0.017 0.000 0.264 357 T C 1.372 176.053 174.700 -0.032 0.000 1.019 357 T CA 0.562 62.663 62.100 0.002 0.000 0.910 357 T CB 0.152 69.010 68.868 -0.017 0.000 1.059 357 T HN 0.679 nan 8.240 nan 0.000 0.542 358 G N 0.666 109.431 108.800 -0.058 0.000 3.393 358 G HA2 0.354 4.324 3.960 0.017 0.000 0.255 358 G HA3 0.354 4.324 3.960 0.017 0.000 0.255 358 G C 1.014 175.853 174.900 -0.102 0.000 1.097 358 G CA -0.304 44.743 45.100 -0.089 0.000 0.780 358 G HN 0.468 nan 8.290 nan 0.000 0.540 359 L N -0.793 120.347 121.223 -0.138 0.000 2.141 359 L HA 0.143 4.493 4.340 0.017 0.000 0.209 359 L C 1.694 178.439 176.870 -0.209 0.000 1.094 359 L CA 1.069 55.734 54.840 -0.291 0.000 0.763 359 L CB -0.116 41.608 42.059 -0.558 0.000 0.908 359 L HN 0.262 nan 8.230 nan 0.000 0.437 360 F N -1.858 118.203 119.950 0.185 0.000 2.682 360 F HA 0.150 4.688 4.527 0.017 0.000 0.308 360 F C 1.987 177.944 175.800 0.261 0.000 1.093 360 F CA -0.296 57.893 58.000 0.313 0.000 1.244 360 F CB -0.041 39.098 39.000 0.232 0.000 1.052 360 F HN -0.220 nan 8.300 nan 0.000 0.573 361 K N 0.757 121.243 120.400 0.143 0.000 2.032 361 K HA -0.178 4.152 4.320 0.017 0.000 0.209 361 K C 1.271 177.985 176.600 0.189 0.000 1.048 361 K CA 1.877 58.115 56.287 -0.083 0.000 0.927 361 K CB -0.229 32.065 32.500 -0.345 0.000 0.712 361 K HN 0.197 nan 8.250 nan 0.000 0.441 362 D N 0.237 120.752 120.400 0.191 0.000 2.144 362 D HA -0.160 4.491 4.640 0.017 0.000 0.199 362 D C 1.729 178.206 176.300 0.295 0.000 0.984 362 D CA 0.918 55.031 54.000 0.189 0.000 0.834 362 D CB -0.222 40.652 40.800 0.123 0.000 0.955 362 D HN 0.103 nan 8.370 nan 0.000 0.465 363 F N 1.422 121.576 119.950 0.339 0.000 2.146 363 F HA -0.084 4.453 4.527 0.017 0.000 0.298 363 F C 2.185 178.292 175.800 0.511 0.000 1.096 363 F CA 1.043 59.337 58.000 0.489 0.000 1.275 363 F CB -0.180 39.250 39.000 0.718 0.000 1.008 363 F HN -0.162 nan 8.300 nan 0.000 0.480 364 I N 0.010 120.894 120.570 0.523 0.000 2.353 364 I HA -0.236 3.945 4.170 0.017 0.000 0.248 364 I C 1.946 178.244 176.117 0.301 0.000 1.119 364 I CA 1.128 62.680 61.300 0.421 0.000 1.417 364 I CB -0.568 37.803 38.000 0.618 0.000 1.078 364 I HN 0.069 nan 8.210 nan 0.000 0.421 365 D N 1.131 121.723 120.400 0.319 0.000 2.097 365 D HA -0.227 4.423 4.640 0.017 0.000 0.195 365 D C 2.031 178.385 176.300 0.090 0.000 0.989 365 D CA 1.284 55.412 54.000 0.213 0.000 0.827 365 D CB -0.215 40.692 40.800 0.179 0.000 0.966 365 D HN 0.277 nan 8.370 nan 0.000 0.456 366 K N -0.138 120.259 120.400 -0.006 0.000 1.991 366 K HA -0.180 4.150 4.320 0.017 0.000 0.212 366 K C 2.072 178.498 176.600 -0.290 0.000 1.049 366 K CA 1.433 57.595 56.287 -0.208 0.000 0.932 366 K CB -0.319 31.975 32.500 -0.343 0.000 0.717 366 K HN 0.160 nan 8.250 nan 0.000 0.441 367 W N 0.557 121.796 121.300 -0.102 0.000 2.678 367 W HA 0.022 4.692 4.660 0.017 0.000 0.256 367 W C 2.067 178.573 176.519 -0.022 0.000 1.280 367 W CA 0.695 57.979 57.345 -0.102 0.000 1.345 367 W CB 0.076 29.379 29.460 -0.262 0.000 1.118 367 W HN 0.136 nan 8.180 nan 0.000 0.629 368 T N -0.843 113.816 114.554 0.174 0.000 2.896 368 T HA -0.215 4.145 4.350 0.017 0.000 0.263 368 T C 1.332 176.093 174.700 0.102 0.000 1.050 368 T CA 1.082 63.259 62.100 0.129 0.000 1.140 368 T CB -0.492 68.437 68.868 0.103 0.000 0.877 368 T HN 0.153 nan 8.240 nan 0.000 0.457 369 Y N 1.893 122.182 120.300 -0.018 0.000 2.114 369 Y HA -0.066 4.494 4.550 0.017 0.000 0.284 369 Y C 2.004 177.874 175.900 -0.050 0.000 1.143 369 Y CA 1.021 59.095 58.100 -0.044 0.000 1.135 369 Y CB -0.490 37.926 38.460 -0.074 0.000 0.980 369 Y HN 0.118 nan 8.280 nan 0.000 0.499 370 I N 0.565 121.151 120.570 0.027 0.000 2.248 370 I HA -0.353 3.827 4.170 0.017 0.000 0.248 370 I C 2.655 178.746 176.117 -0.043 0.000 1.107 370 I CA 1.729 62.998 61.300 -0.052 0.000 1.373 370 I CB -0.507 37.458 38.000 -0.059 0.000 1.055 370 I HN 0.228 nan 8.210 nan 0.000 0.418 371 K N 0.854 121.269 120.400 0.025 0.000 2.026 371 K HA -0.168 4.162 4.320 0.017 0.000 0.208 371 K C 1.988 178.551 176.600 -0.061 0.000 1.048 371 K CA 2.046 58.342 56.287 0.015 0.000 0.929 371 K CB -0.246 32.289 32.500 0.058 0.000 0.713 371 K HN 0.226 nan 8.250 nan 0.000 0.439 372 T N -0.115 114.379 114.554 -0.101 0.000 2.915 372 T HA -0.086 4.274 4.350 0.017 0.000 0.269 372 T C 1.543 176.121 174.700 -0.204 0.000 1.071 372 T CA 1.684 63.702 62.100 -0.136 0.000 1.132 372 T CB -0.146 68.642 68.868 -0.133 0.000 0.878 372 T HN 0.312 nan 8.240 nan 0.000 0.479 373 T N 1.193 115.565 114.554 -0.303 0.000 3.145 373 T HA 0.348 4.709 4.350 0.017 0.000 0.255 373 T C 0.259 174.849 174.700 -0.184 0.000 1.039 373 T CA -0.309 61.599 62.100 -0.321 0.000 0.928 373 T CB -0.084 68.415 68.868 -0.614 0.000 1.029 373 T HN 0.134 nan 8.240 nan 0.000 0.554 374 S N 0.506 116.128 115.700 -0.129 0.000 2.745 374 S HA 0.694 5.175 4.470 0.017 0.000 0.306 374 S C -1.096 173.457 174.600 -0.078 0.000 1.137 374 S CA -0.883 57.266 58.200 -0.086 0.000 0.900 374 S CB 2.559 65.723 63.200 -0.059 0.000 1.176 374 S HN 0.506 nan 8.310 nan 0.000 0.520 375 E N -0.731 119.426 120.200 -0.072 0.000 2.408 375 E HA 0.516 4.876 4.350 0.017 0.000 0.275 375 E C 0.493 177.033 176.600 -0.099 0.000 0.935 375 E CA -0.158 56.197 56.400 -0.076 0.000 0.775 375 E CB 1.448 31.113 29.700 -0.058 0.000 1.277 375 E HN 0.801 nan 8.360 nan 0.000 0.455 376 G N 1.958 110.689 108.800 -0.114 0.000 2.660 376 G HA2 -0.484 3.486 3.960 0.017 0.000 0.321 376 G HA3 -0.484 3.486 3.960 0.017 0.000 0.321 376 G C 1.095 175.806 174.900 -0.314 0.000 1.246 376 G CA 1.565 46.571 45.100 -0.157 0.000 1.000 376 G HN 1.071 nan 8.290 nan 0.000 0.550 377 A N -0.528 122.098 122.820 -0.323 0.000 1.852 377 A HA -0.076 4.254 4.320 0.017 0.000 0.217 377 A C 2.554 179.879 177.584 -0.431 0.000 1.215 377 A CA 3.374 55.070 52.037 -0.568 0.000 0.641 377 A CB -0.595 18.352 19.000 -0.087 0.000 0.838 377 A HN 1.002 nan 8.150 nan 0.000 0.450 378 I N 0.080 120.551 120.570 -0.165 0.000 2.315 378 I HA -0.249 3.931 4.170 0.017 0.000 0.251 378 I C 2.382 178.466 176.117 -0.055 0.000 1.125 378 I CA 2.114 63.381 61.300 -0.055 0.000 1.392 378 I CB -1.135 36.863 38.000 -0.002 0.000 1.065 378 I HN 0.512 nan 8.210 nan 0.000 0.424 379 K N 0.424 120.752 120.400 -0.121 0.000 2.103 379 K HA -0.158 4.173 4.320 0.017 0.000 0.204 379 K C 2.046 178.576 176.600 -0.117 0.000 1.052 379 K CA 0.889 57.122 56.287 -0.090 0.000 0.945 379 K CB 0.182 32.619 32.500 -0.105 0.000 0.722 379 K HN 0.210 nan 8.250 nan 0.000 0.443 380 Q N 0.704 120.345 119.800 -0.266 0.000 2.167 380 Q HA -0.069 4.281 4.340 0.017 0.000 0.202 380 Q C 2.137 178.066 176.000 -0.118 0.000 0.970 380 Q CA 0.948 56.591 55.803 -0.268 0.000 0.855 380 Q CB -0.066 28.313 28.738 -0.597 0.000 0.911 380 Q HN 0.380 nan 8.270 nan 0.000 0.438 381 L N -0.244 120.902 121.223 -0.127 0.000 2.109 381 L HA -0.067 4.284 4.340 0.017 0.000 0.207 381 L C 2.355 179.199 176.870 -0.043 0.000 1.086 381 L CA 0.883 55.710 54.840 -0.022 0.000 0.760 381 L CB -0.596 41.473 42.059 0.016 0.000 0.910 381 L HN 0.088 nan 8.230 nan 0.000 0.437 382 A N 0.329 123.181 122.820 0.053 0.000 1.902 382 A HA -0.205 4.125 4.320 0.017 0.000 0.217 382 A C 2.314 179.930 177.584 0.052 0.000 1.181 382 A CA 1.547 53.683 52.037 0.165 0.000 0.623 382 A CB -0.308 18.873 19.000 0.302 0.000 0.818 382 A HN 0.307 nan 8.150 nan 0.000 0.443 383 K N -0.511 119.918 120.400 0.048 0.000 2.148 383 K HA 0.010 4.340 4.320 0.017 0.000 0.204 383 K C 1.899 178.543 176.600 0.073 0.000 1.050 383 K CA 0.985 57.313 56.287 0.067 0.000 0.942 383 K CB -0.329 32.211 32.500 0.067 0.000 0.724 383 K HN 0.460 nan 8.250 nan 0.000 0.446 384 L N 0.629 121.888 121.223 0.059 0.000 2.017 384 L HA -0.183 4.167 4.340 0.017 0.000 0.208 384 L C 2.540 179.404 176.870 -0.010 0.000 1.073 384 L CA 0.958 55.839 54.840 0.069 0.000 0.745 384 L CB -0.205 41.907 42.059 0.089 0.000 0.894 384 L HN 0.263 nan 8.230 nan 0.000 0.432 385 M N -0.592 118.911 119.600 -0.160 0.000 2.080 385 M HA -0.253 4.238 4.480 0.017 0.000 0.260 385 M C 2.304 178.617 176.300 0.021 0.000 1.068 385 M CA 1.894 57.028 55.300 -0.276 0.000 1.109 385 M CB -1.015 30.952 32.600 -1.056 0.000 1.342 385 M HN 0.264 nan 8.290 nan 0.000 0.405 386 L N -0.271 120.975 121.223 0.039 0.000 2.156 386 L HA -0.173 4.178 4.340 0.017 0.000 0.208 386 L C 2.000 178.996 176.870 0.211 0.000 1.095 386 L CA 0.710 55.671 54.840 0.202 0.000 0.770 386 L CB -0.581 41.577 42.059 0.165 0.000 0.914 386 L HN 0.333 nan 8.230 nan 0.000 0.439 387 N N -1.009 117.786 118.700 0.159 0.000 2.415 387 N HA -0.035 4.716 4.740 0.017 0.000 0.176 387 N C 1.677 177.287 175.510 0.166 0.000 1.042 387 N CA 0.796 53.953 53.050 0.178 0.000 0.902 387 N CB 0.240 38.826 38.487 0.165 0.000 0.986 387 N HN 0.155 nan 8.380 nan 0.000 0.447 388 S N 0.764 116.532 115.700 0.113 0.000 2.593 388 S HA 0.088 4.568 4.470 0.017 0.000 0.217 388 S C 1.705 176.316 174.600 0.019 0.000 0.966 388 S CA -0.212 58.023 58.200 0.057 0.000 0.914 388 S CB 0.258 63.470 63.200 0.020 0.000 0.776 388 S HN 0.109 nan 8.310 nan 0.000 0.523 389 L N 1.452 122.711 121.223 0.060 0.000 2.023 389 L HA 0.028 4.378 4.340 0.017 0.000 0.205 389 L C 2.074 178.952 176.870 0.013 0.000 1.073 389 L CA 1.704 56.537 54.840 -0.013 0.000 0.745 389 L CB -1.158 40.870 42.059 -0.053 0.000 0.900 389 L HN 0.383 nan 8.230 nan 0.000 0.435 390 Y N 0.501 120.788 120.300 -0.022 0.000 2.096 390 Y HA -0.255 4.305 4.550 0.017 0.000 0.278 390 Y C 2.188 178.084 175.900 -0.007 0.000 1.192 390 Y CA 2.001 60.079 58.100 -0.037 0.000 1.143 390 Y CB -1.195 37.134 38.460 -0.219 0.000 0.963 390 Y HN 0.192 nan 8.280 nan 0.000 0.505 391 G N 0.775 109.187 108.800 -0.647 0.000 2.475 391 G HA2 -0.269 3.701 3.960 0.017 0.000 0.220 391 G HA3 -0.269 3.701 3.960 0.017 0.000 0.220 391 G C 1.724 176.342 174.900 -0.470 0.000 1.125 391 G CA 0.954 45.647 45.100 -0.680 0.000 0.755 391 G HN 0.292 nan 8.290 nan 0.000 0.565 392 K N -0.138 120.029 120.400 -0.388 0.000 2.283 392 K HA 0.039 4.369 4.320 0.017 0.000 0.202 392 K C 1.917 178.196 176.600 -0.534 0.000 1.048 392 K CA 0.552 56.572 56.287 -0.445 0.000 0.948 392 K CB -0.294 31.900 32.500 -0.510 0.000 0.742 392 K HN 0.502 nan 8.250 nan 0.000 0.458 393 F N 0.105 119.875 119.950 -0.299 0.000 2.446 393 F HA 0.132 4.669 4.527 0.017 0.000 0.292 393 F C 1.394 177.032 175.800 -0.271 0.000 1.096 393 F CA 0.116 57.973 58.000 -0.238 0.000 1.438 393 F CB 0.009 38.901 39.000 -0.180 0.000 1.107 393 F HN -0.199 nan 8.300 nan 0.000 0.546 394 A N 0.013 122.695 122.820 -0.229 0.000 3.293 394 A HA 0.536 4.866 4.320 0.017 0.000 0.282 394 A C 0.216 177.554 177.584 -0.410 0.000 1.394 394 A CA -0.068 51.753 52.037 -0.360 0.000 1.118 394 A CB -0.635 18.199 19.000 -0.277 0.000 1.133 394 A HN 0.119 nan 8.150 nan 0.000 0.627 395 S N -0.095 115.413 115.700 -0.319 0.000 2.786 395 S HA 0.503 4.983 4.470 0.017 0.000 0.307 395 S C -0.094 174.359 174.600 -0.246 0.000 1.121 395 S CA -0.671 57.371 58.200 -0.263 0.000 0.975 395 S CB 0.902 63.972 63.200 -0.216 0.000 1.220 395 S HN 0.692 nan 8.310 nan 0.000 0.550 396 N N 0.449 119.035 118.700 -0.190 0.000 2.456 396 N HA 0.475 5.225 4.740 0.017 0.000 0.296 396 N C -2.042 173.386 175.510 -0.138 0.000 1.102 396 N CA -1.746 51.205 53.050 -0.165 0.000 0.924 396 N CB 0.995 39.400 38.487 -0.136 0.000 1.186 396 N HN 0.085 nan 8.380 nan 0.000 0.492 397 P HA -0.053 nan 4.420 nan 0.000 0.205 397 P C -0.821 176.425 177.300 -0.089 0.000 1.203 397 P CA 0.875 63.911 63.100 -0.106 0.000 0.926 397 P CB -0.195 31.439 31.700 -0.109 0.000 0.767 398 D N 0.273 120.624 120.400 -0.082 0.000 2.425 398 D HA -0.037 4.614 4.640 0.017 0.000 0.247 398 D C 0.282 176.538 176.300 -0.073 0.000 1.147 398 D CA 0.098 54.056 54.000 -0.068 0.000 0.879 398 D CB 0.945 41.709 40.800 -0.060 0.000 1.179 398 D HN -0.085 nan 8.370 nan 0.000 0.456 399 V N 2.566 122.441 119.914 -0.065 0.000 3.249 399 V HA 0.012 4.142 4.120 0.017 0.000 0.338 399 V C 0.733 176.795 176.094 -0.053 0.000 1.363 399 V CA -0.178 62.080 62.300 -0.071 0.000 1.205 399 V CB -0.661 31.121 31.823 -0.068 0.000 1.164 399 V HN 0.595 nan 8.190 nan 0.000 0.458 400 T N 2.079 116.604 114.554 -0.049 0.000 2.867 400 T HA 0.460 4.820 4.350 0.017 0.000 0.297 400 T C 0.660 175.327 174.700 -0.054 0.000 0.989 400 T CA 0.806 62.880 62.100 -0.043 0.000 1.159 400 T CB 1.088 69.929 68.868 -0.044 0.000 0.928 400 T HN 0.597 nan 8.240 nan 0.000 0.538 401 G N 2.090 110.856 108.800 -0.055 0.000 3.086 401 G HA2 0.587 4.557 3.960 0.017 0.000 0.282 401 G HA3 0.587 4.557 3.960 0.017 0.000 0.282 401 G C -1.228 173.613 174.900 -0.098 0.000 1.343 401 G CA -1.036 44.020 45.100 -0.074 0.000 0.895 401 G HN 0.553 nan 8.290 nan 0.000 0.557 402 K N -0.303 120.022 120.400 -0.125 0.000 2.249 402 K HA 0.524 4.854 4.320 0.017 0.000 0.280 402 K C -0.923 175.596 176.600 -0.135 0.000 1.033 402 K CA -0.336 55.885 56.287 -0.110 0.000 0.946 402 K CB 2.028 34.419 32.500 -0.180 0.000 1.005 402 K HN 0.111 nan 8.250 nan 0.000 0.469 403 V N 5.522 125.343 119.914 -0.155 0.000 2.409 403 V HA 0.271 4.401 4.120 0.017 0.000 0.291 403 V C -2.006 173.980 176.094 -0.180 0.000 1.020 403 V CA -1.995 60.029 62.300 -0.460 0.000 0.848 403 V CB 1.433 32.755 31.823 -0.835 0.000 0.990 403 V HN 0.752 nan 8.190 nan 0.000 0.430 404 P HA 0.432 nan 4.420 nan 0.000 0.276 404 P C -1.647 175.597 177.300 -0.094 0.000 1.252 404 P CA -0.125 62.809 63.100 -0.276 0.000 0.802 404 P CB 1.160 32.807 31.700 -0.088 0.000 1.035 405 Y N -1.089 119.049 120.300 -0.270 0.000 2.662 405 Y HA 0.563 5.124 4.550 0.018 0.000 0.334 405 Y C -2.090 173.724 175.900 -0.142 0.000 1.185 405 Y CA -1.642 56.382 58.100 -0.127 0.000 1.074 405 Y CB 0.274 38.659 38.460 -0.126 0.000 1.330 405 Y HN 0.221 nan 8.280 nan 0.000 0.458 406 L N 3.689 124.958 121.223 0.077 0.000 2.276 406 L HA 0.539 4.889 4.340 0.017 0.000 0.286 406 L C -0.502 176.414 176.870 0.076 0.000 1.061 406 L CA -0.412 54.415 54.840 -0.021 0.000 0.807 406 L CB 0.870 42.940 42.059 0.018 0.000 1.177 406 L HN 0.752 nan 8.230 nan 0.000 0.429 407 K N 3.151 123.532 120.400 -0.033 0.000 2.098 407 K HA 0.145 4.475 4.320 0.017 0.000 0.244 407 K C 0.591 177.209 176.600 0.030 0.000 1.014 407 K CA -0.475 55.845 56.287 0.055 0.000 0.917 407 K CB 0.929 33.424 32.500 -0.009 0.000 1.072 407 K HN 0.672 nan 8.250 nan 0.000 0.477 408 E N 1.220 121.443 120.200 0.039 0.000 2.268 408 E HA -0.186 4.174 4.350 0.017 0.000 0.195 408 E C 1.002 177.604 176.600 0.003 0.000 0.995 408 E CA 1.170 57.581 56.400 0.019 0.000 0.836 408 E CB -0.013 29.698 29.700 0.019 0.000 0.763 408 E HN 0.615 nan 8.360 nan 0.000 0.491 409 N N -1.575 117.124 118.700 -0.003 0.000 2.449 409 N HA 0.036 4.786 4.740 0.017 0.000 0.191 409 N C 1.205 176.700 175.510 -0.025 0.000 1.161 409 N CA 0.534 53.577 53.050 -0.011 0.000 0.863 409 N CB 0.616 39.097 38.487 -0.011 0.000 0.980 409 N HN 0.146 nan 8.380 nan 0.000 0.458 410 G N -0.689 108.092 108.800 -0.032 0.000 2.217 410 G HA2 -0.293 3.677 3.960 0.017 0.000 0.246 410 G HA3 -0.293 3.677 3.960 0.017 0.000 0.246 410 G C 0.226 175.079 174.900 -0.077 0.000 0.990 410 G CA 0.053 45.125 45.100 -0.046 0.000 0.627 410 G HN 0.748 nan 8.290 nan 0.000 0.522 411 A N 0.135 122.901 122.820 -0.090 0.000 2.264 411 A HA 0.823 5.154 4.320 0.017 0.000 0.304 411 A C 0.559 178.024 177.584 -0.197 0.000 1.100 411 A CA -0.395 51.565 52.037 -0.129 0.000 0.839 411 A CB 0.609 19.547 19.000 -0.104 0.000 1.121 411 A HN 0.751 nan 8.150 nan 0.000 0.496 412 L N 0.652 121.723 121.223 -0.253 0.000 2.418 412 L HA 0.557 4.907 4.340 0.017 0.000 0.265 412 L C 0.909 177.383 176.870 -0.660 0.000 1.143 412 L CA -0.161 54.403 54.840 -0.460 0.000 0.809 412 L CB 1.190 42.985 42.059 -0.440 0.000 1.124 412 L HN 0.836 nan 8.230 nan 0.000 0.456 413 G N 0.867 108.947 108.800 -1.199 0.000 2.630 413 G HA2 0.749 4.719 3.960 0.017 0.000 0.296 413 G HA3 0.749 4.719 3.960 0.017 0.000 0.296 413 G C -1.649 172.378 174.900 -1.455 0.000 1.285 413 G CA -0.366 43.959 45.100 -1.291 0.000 0.958 413 G HN 0.317 nan 8.290 nan 0.000 0.479 414 F N -0.707 119.093 119.950 -0.250 0.000 2.601 414 F HA 0.691 5.228 4.527 0.017 0.000 0.309 414 F C 0.268 176.143 175.800 0.124 0.000 1.089 414 F CA -0.927 57.050 58.000 -0.040 0.000 0.940 414 F CB 2.784 41.744 39.000 -0.067 0.000 1.273 414 F HN 0.683 nan 8.300 nan 0.000 0.450 415 R N 1.558 122.208 120.500 0.250 0.000 2.740 415 R HA 0.741 5.092 4.340 0.017 0.000 0.273 415 R C -1.917 174.394 176.300 0.018 0.000 0.998 415 R CA -1.138 55.036 56.100 0.123 0.000 0.900 415 R CB 1.804 32.138 30.300 0.057 0.000 1.223 415 R HN 0.598 nan 8.270 nan 0.000 0.466 416 L N 2.103 123.324 121.223 -0.004 0.000 2.540 416 L HA 0.278 4.628 4.340 0.017 0.000 0.276 416 L C 0.356 177.179 176.870 -0.078 0.000 1.212 416 L CA 1.074 55.890 54.840 -0.040 0.000 0.893 416 L CB 0.762 42.804 42.059 -0.029 0.000 1.138 416 L HN 0.866 nan 8.230 nan 0.000 0.491 417 G N 3.723 112.462 108.800 -0.102 0.000 2.537 417 G HA2 0.224 4.194 3.960 0.017 0.000 0.273 417 G HA3 0.224 4.194 3.960 0.017 0.000 0.273 417 G C -0.420 174.445 174.900 -0.058 0.000 1.189 417 G CA -0.623 44.404 45.100 -0.122 0.000 0.881 417 G HN 0.755 nan 8.290 nan 0.000 0.535 418 E N -0.199 119.982 120.200 -0.031 0.000 2.436 418 E HA 0.009 4.370 4.350 0.017 0.000 0.262 418 E C 0.800 177.397 176.600 -0.005 0.000 1.063 418 E CA 0.177 56.573 56.400 -0.007 0.000 0.944 418 E CB 0.597 30.308 29.700 0.020 0.000 0.950 418 E HN 0.543 nan 8.360 nan 0.000 0.444 419 E N 2.079 122.274 120.200 -0.009 0.000 2.485 419 E HA -0.179 4.181 4.350 0.017 0.000 0.266 419 E C -0.525 176.072 176.600 -0.005 0.000 1.090 419 E CA 0.752 57.145 56.400 -0.012 0.000 0.987 419 E CB 0.504 30.196 29.700 -0.013 0.000 0.974 419 E HN 0.481 nan 8.360 nan 0.000 0.455 420 E N 1.451 121.643 120.200 -0.013 0.000 2.597 420 E HA 0.134 4.494 4.350 0.017 0.000 0.310 420 E C -1.918 174.668 176.600 -0.024 0.000 0.970 420 E CA -0.358 56.037 56.400 -0.009 0.000 0.819 420 E CB 1.639 31.341 29.700 0.004 0.000 1.267 420 E HN 0.386 nan 8.360 nan 0.000 0.411 421 T N 2.841 117.380 114.554 -0.025 0.000 2.876 421 T HA 0.543 4.903 4.350 0.017 0.000 0.289 421 T C -0.462 174.218 174.700 -0.033 0.000 1.014 421 T CA -0.479 61.599 62.100 -0.036 0.000 0.986 421 T CB 1.064 69.910 68.868 -0.038 0.000 1.021 421 T HN 0.534 nan 8.240 nan 0.000 0.458 422 K N 2.723 123.097 120.400 -0.044 0.000 2.443 422 K HA 0.733 5.063 4.320 0.017 0.000 0.284 422 K C -1.058 175.522 176.600 -0.033 0.000 0.992 422 K CA -0.869 55.394 56.287 -0.039 0.000 1.292 422 K CB 0.565 33.032 32.500 -0.054 0.000 1.705 422 K HN 0.336 nan 8.250 nan 0.000 0.778 423 D N 0.942 121.324 120.400 -0.029 0.000 2.787 423 D HA 0.415 5.065 4.640 0.017 0.000 0.246 423 D C -2.397 173.893 176.300 -0.016 0.000 1.150 423 D CA -1.281 52.712 54.000 -0.013 0.000 0.864 423 D CB 1.539 42.346 40.800 0.011 0.000 1.481 423 D HN 0.250 nan 8.370 nan 0.000 0.509 424 P HA 0.028 nan 4.420 nan 0.000 0.271 424 P C 0.686 178.003 177.300 0.029 0.000 1.233 424 P CA -0.238 62.852 63.100 -0.016 0.000 0.795 424 P CB 1.012 32.704 31.700 -0.013 0.000 0.936 425 V N -0.854 119.069 119.914 0.014 0.000 2.806 425 V HA 0.108 4.238 4.120 0.017 0.000 0.239 425 V C -0.253 175.965 176.094 0.207 0.000 1.113 425 V CA 0.741 63.067 62.300 0.043 0.000 1.137 425 V CB -0.338 31.378 31.823 -0.180 0.000 0.865 425 V HN 0.511 nan 8.190 nan 0.000 0.482 426 Y N -0.586 119.741 120.300 0.045 0.000 2.022 426 Y HA 0.146 4.707 4.550 0.017 0.000 0.311 426 Y C 0.840 176.804 175.900 0.106 0.000 1.182 426 Y CA -0.389 57.777 58.100 0.110 0.000 1.699 426 Y CB 0.087 38.598 38.460 0.084 0.000 1.284 426 Y HN -0.019 nan 8.280 nan 0.000 0.377 427 T N 4.240 118.707 114.554 -0.145 0.000 2.788 427 T HA -0.060 4.300 4.350 0.017 0.000 0.268 427 T C -1.049 173.550 174.700 -0.168 0.000 1.044 427 T CA 2.008 64.022 62.100 -0.142 0.000 1.139 427 T CB -0.414 68.359 68.868 -0.158 0.000 0.867 427 T HN 0.391 nan 8.240 nan 0.000 0.454 428 P HA -0.067 nan 4.420 nan 0.000 0.217 428 P C 1.495 178.741 177.300 -0.090 0.000 1.148 428 P CA 0.874 63.754 63.100 -0.368 0.000 0.828 428 P CB -0.053 31.184 31.700 -0.771 0.000 0.783 429 M N -0.567 119.039 119.600 0.009 0.000 2.156 429 M HA 0.056 4.546 4.480 0.017 0.000 0.264 429 M C 1.949 178.320 176.300 0.118 0.000 1.067 429 M CA 1.955 57.309 55.300 0.090 0.000 1.131 429 M CB -1.529 30.990 32.600 -0.135 0.000 1.368 429 M HN -0.133 nan 8.290 nan 0.000 0.416 430 G N -0.923 107.973 108.800 0.160 0.000 2.408 430 G HA2 -0.119 3.852 3.960 0.017 0.000 0.217 430 G HA3 -0.119 3.852 3.960 0.017 0.000 0.217 430 G C 1.434 176.563 174.900 0.382 0.000 1.150 430 G CA 1.023 46.293 45.100 0.283 0.000 0.776 430 G HN 0.390 nan 8.290 nan 0.000 0.542 431 V N 0.220 120.314 119.914 0.299 0.000 2.287 431 V HA -0.132 3.999 4.120 0.017 0.000 0.248 431 V C 2.462 178.551 176.094 -0.009 0.000 1.053 431 V CA 1.632 64.044 62.300 0.188 0.000 1.027 431 V CB -0.559 31.312 31.823 0.080 0.000 0.646 431 V HN 0.329 nan 8.190 nan 0.000 0.447 432 F N -0.836 119.104 119.950 -0.016 0.000 2.367 432 F HA 0.056 4.593 4.527 0.017 0.000 0.298 432 F C 2.071 177.942 175.800 0.119 0.000 1.094 432 F CA 0.982 58.962 58.000 -0.034 0.000 1.409 432 F CB -0.368 38.622 39.000 -0.018 0.000 1.064 432 F HN 0.060 nan 8.300 nan 0.000 0.528 433 I N -0.298 120.450 120.570 0.297 0.000 2.252 433 I HA -0.270 3.911 4.170 0.017 0.000 0.245 433 I C 2.569 178.790 176.117 0.175 0.000 1.102 433 I CA 1.831 63.275 61.300 0.241 0.000 1.385 433 I CB -0.648 37.429 38.000 0.129 0.000 1.064 433 I HN 0.204 nan 8.210 nan 0.000 0.414 434 T N -1.063 113.548 114.554 0.095 0.000 2.857 434 T HA 0.000 4.360 4.350 0.017 0.000 0.266 434 T C 2.004 176.722 174.700 0.031 0.000 1.048 434 T CA 0.810 62.951 62.100 0.068 0.000 1.139 434 T CB -0.381 68.474 68.868 -0.022 0.000 0.874 434 T HN 0.291 nan 8.240 nan 0.000 0.455 435 A N 0.824 123.589 122.820 -0.091 0.000 1.877 435 A HA 0.017 4.348 4.320 0.017 0.000 0.216 435 A C 2.138 179.656 177.584 -0.111 0.000 1.186 435 A CA 1.294 53.195 52.037 -0.227 0.000 0.620 435 A CB -1.442 17.233 19.000 -0.541 0.000 0.822 435 A HN 0.735 nan 8.150 nan 0.000 0.443 436 W N -0.425 120.881 121.300 0.010 0.000 2.388 436 W HA -0.021 4.649 4.660 0.017 0.000 0.294 436 W C 2.736 179.313 176.519 0.096 0.000 1.212 436 W CA 1.040 58.422 57.345 0.060 0.000 1.271 436 W CB 0.002 29.500 29.460 0.063 0.000 1.126 436 W HN 0.416 nan 8.180 nan 0.000 0.535 437 A N 0.504 123.504 122.820 0.300 0.000 1.898 437 A HA -0.170 4.160 4.320 0.017 0.000 0.216 437 A C 1.940 179.592 177.584 0.113 0.000 1.181 437 A CA 1.457 53.583 52.037 0.149 0.000 0.620 437 A CB -0.617 18.463 19.000 0.134 0.000 0.819 437 A HN 0.270 nan 8.150 nan 0.000 0.442 438 R N -2.303 118.265 120.500 0.113 0.000 2.090 438 R HA -0.105 4.246 4.340 0.017 0.000 0.228 438 R C 2.124 178.433 176.300 0.014 0.000 1.110 438 R CA 1.472 57.609 56.100 0.060 0.000 0.973 438 R CB -0.491 29.826 30.300 0.029 0.000 0.869 438 R HN 0.690 nan 8.270 nan 0.000 0.440 439 Y N 1.759 122.029 120.300 -0.051 0.000 2.207 439 Y HA -0.229 4.331 4.550 0.017 0.000 0.287 439 Y C 2.133 178.066 175.900 0.056 0.000 1.156 439 Y CA 1.760 59.838 58.100 -0.037 0.000 1.182 439 Y CB -0.182 38.286 38.460 0.014 0.000 0.979 439 Y HN -0.072 nan 8.280 nan 0.000 0.521 440 T N -0.913 113.756 114.554 0.192 0.000 2.737 440 T HA -0.152 4.208 4.350 0.017 0.000 0.265 440 T C 1.769 176.584 174.700 0.192 0.000 1.038 440 T CA 2.053 64.233 62.100 0.133 0.000 1.144 440 T CB -0.551 68.359 68.868 0.070 0.000 0.866 440 T HN 0.356 nan 8.240 nan 0.000 0.434 441 T N 1.985 116.652 114.554 0.189 0.000 2.821 441 T HA 0.118 4.478 4.350 0.017 0.000 0.267 441 T C 1.990 176.746 174.700 0.092 0.000 1.046 441 T CA 0.688 62.995 62.100 0.345 0.000 1.139 441 T CB -0.293 68.752 68.868 0.296 0.000 0.871 441 T HN 0.276 nan 8.240 nan 0.000 0.454 442 I N 1.788 122.257 120.570 -0.169 0.000 2.202 442 I HA -0.170 4.010 4.170 0.017 0.000 0.242 442 I C 2.954 178.927 176.117 -0.240 0.000 1.091 442 I CA 1.615 62.680 61.300 -0.391 0.000 1.368 442 I CB -0.719 36.891 38.000 -0.650 0.000 1.058 442 I HN 0.394 nan 8.210 nan 0.000 0.410 443 T N -0.761 113.628 114.554 -0.275 0.000 2.881 443 T HA -0.065 4.295 4.350 0.017 0.000 0.270 443 T C 1.873 176.488 174.700 -0.141 0.000 1.068 443 T CA 0.982 62.941 62.100 -0.235 0.000 1.131 443 T CB -0.329 68.293 68.868 -0.411 0.000 0.871 443 T HN 0.343 nan 8.240 nan 0.000 0.479 444 A N 1.685 124.442 122.820 -0.105 0.000 1.898 444 A HA 0.523 4.854 4.320 0.017 0.000 0.214 444 A C 2.803 180.245 177.584 -0.236 0.000 1.183 444 A CA 1.372 53.288 52.037 -0.201 0.000 0.622 444 A CB -1.290 17.515 19.000 -0.324 0.000 0.824 444 A HN 0.692 nan 8.150 nan 0.000 0.444 445 A N -0.945 121.784 122.820 -0.152 0.000 1.930 445 A HA -0.150 4.180 4.320 0.017 0.000 0.217 445 A C 2.129 179.713 177.584 0.000 0.000 1.175 445 A CA 2.012 54.013 52.037 -0.061 0.000 0.627 445 A CB -0.437 18.598 19.000 0.058 0.000 0.815 445 A HN 0.506 nan 8.150 nan 0.000 0.443 446 Q N -0.105 119.677 119.800 -0.029 0.000 2.167 446 Q HA 0.062 4.412 4.340 0.017 0.000 0.202 446 Q C 1.898 177.863 176.000 -0.058 0.000 0.970 446 Q CA 1.747 57.528 55.803 -0.037 0.000 0.855 446 Q CB -0.567 28.133 28.738 -0.064 0.000 0.911 446 Q HN 0.548 nan 8.270 nan 0.000 0.438 447 A N -1.231 121.539 122.820 -0.082 0.000 2.066 447 A HA -0.066 4.264 4.320 0.017 0.000 0.218 447 A C 1.504 179.043 177.584 -0.074 0.000 1.157 447 A CA 1.140 53.123 52.037 -0.090 0.000 0.670 447 A CB -0.293 18.638 19.000 -0.114 0.000 0.804 447 A HN 0.486 nan 8.150 nan 0.000 0.453 448 C N -1.445 117.816 119.300 -0.065 0.000 2.548 448 C HA 0.300 4.770 4.460 0.017 0.000 0.297 448 C C 1.516 176.518 174.990 0.020 0.000 1.422 448 C CA -0.850 58.137 59.018 -0.052 0.000 1.785 448 C CB -2.416 25.258 27.740 -0.110 0.000 2.593 448 C HN 0.657 nan 8.230 nan 0.000 0.545 449 Y N 2.865 123.115 120.300 -0.084 0.000 2.139 449 Y HA -0.259 4.301 4.550 0.017 0.000 0.282 449 Y C 1.850 177.752 175.900 0.004 0.000 1.179 449 Y CA 2.108 60.177 58.100 -0.051 0.000 1.161 449 Y CB -0.169 38.208 38.460 -0.138 0.000 0.970 449 Y HN 0.358 nan 8.280 nan 0.000 0.511 450 D N -0.457 119.925 120.400 -0.030 0.000 2.218 450 D HA -0.146 4.505 4.640 0.017 0.000 0.204 450 D C 1.743 178.015 176.300 -0.045 0.000 0.976 450 D CA 1.487 55.445 54.000 -0.069 0.000 0.853 450 D CB -0.162 40.632 40.800 -0.009 0.000 0.939 450 D HN 0.476 nan 8.370 nan 0.000 0.481 451 R N -0.592 119.885 120.500 -0.038 0.000 2.437 451 R HA 0.221 4.571 4.340 0.017 0.000 0.257 451 R C 0.228 176.468 176.300 -0.100 0.000 0.927 451 R CA -0.538 55.547 56.100 -0.025 0.000 1.078 451 R CB 0.845 31.134 30.300 -0.019 0.000 1.161 451 R HN 0.014 nan 8.270 nan 0.000 0.529 452 I N 1.342 121.851 120.570 -0.102 0.000 2.533 452 I HA 0.011 4.191 4.170 0.017 0.000 0.284 452 I C 0.776 176.696 176.117 -0.328 0.000 1.109 452 I CA 0.240 61.472 61.300 -0.112 0.000 1.412 452 I CB 0.489 38.529 38.000 0.067 0.000 1.396 452 I HN 0.065 nan 8.210 nan 0.000 0.543 453 I N 6.985 127.282 120.570 -0.456 0.000 3.132 453 I HA 0.159 4.340 4.170 0.017 0.000 0.255 453 I C -0.412 175.373 176.117 -0.553 0.000 1.118 453 I CA -0.128 60.687 61.300 -0.809 0.000 1.463 453 I CB -0.053 37.378 38.000 -0.947 0.000 1.356 453 I HN 0.531 nan 8.210 nan 0.000 0.463 454 Y N 0.238 120.214 120.300 -0.539 0.000 2.562 454 Y HA 0.595 5.156 4.550 0.017 0.000 0.345 454 Y C -1.508 174.233 175.900 -0.265 0.000 1.045 454 Y CA -1.383 56.425 58.100 -0.487 0.000 1.028 454 Y CB 1.985 40.028 38.460 -0.696 0.000 1.297 454 Y HN -0.017 nan 8.280 nan 0.000 0.463 455 C N 3.476 122.367 119.300 -0.682 0.000 2.535 455 C HA 0.437 4.907 4.460 0.017 0.000 0.319 455 C C -1.435 173.148 174.990 -0.678 0.000 1.171 455 C CA -0.715 58.080 59.018 -0.372 0.000 1.394 455 C CB 1.300 29.115 27.740 0.126 0.000 1.990 455 C HN 0.767 nan 8.230 nan 0.000 0.466 456 D N 1.315 121.541 120.400 -0.291 0.000 2.405 456 D HA 0.321 4.971 4.640 0.017 0.000 0.264 456 D C 0.978 177.322 176.300 0.074 0.000 1.240 456 D CA 1.084 55.009 54.000 -0.125 0.000 0.893 456 D CB 0.772 41.615 40.800 0.071 0.000 1.198 456 D HN 0.940 nan 8.370 nan 0.000 0.514 457 T N 2.143 116.757 114.554 0.100 0.000 12.792 457 T HA -0.391 3.970 4.350 0.017 0.000 0.419 457 T C 0.658 175.409 174.700 0.085 0.000 1.441 457 T CA 2.387 64.560 62.100 0.121 0.000 2.374 457 T CB -1.555 67.373 68.868 0.100 0.000 2.832 457 T HN 0.414 nan 8.240 nan 0.000 0.733 458 D N 2.331 122.774 120.400 0.072 0.000 2.440 458 D HA 0.421 5.071 4.640 0.017 0.000 0.216 458 D C 0.565 177.012 176.300 0.245 0.000 1.150 458 D CA 0.526 54.546 54.000 0.033 0.000 0.832 458 D CB 0.274 41.017 40.800 -0.094 0.000 0.992 458 D HN 1.068 nan 8.370 nan 0.000 0.502 459 S N 0.169 116.090 115.700 0.367 0.000 2.569 459 S HA 0.729 5.209 4.470 0.017 0.000 0.280 459 S C -0.408 174.464 174.600 0.454 0.000 1.111 459 S CA -1.053 57.462 58.200 0.524 0.000 0.887 459 S CB 1.728 65.212 63.200 0.474 0.000 1.095 459 S HN 0.336 nan 8.310 nan 0.000 0.476 460 I N -0.624 120.235 120.570 0.482 0.000 2.545 460 I HA 0.603 4.784 4.170 0.017 0.000 0.292 460 I C -1.126 175.301 176.117 0.516 0.000 1.040 460 I CA -0.892 60.595 61.300 0.311 0.000 1.068 460 I CB 1.876 39.886 38.000 0.018 0.000 1.251 460 I HN 0.759 nan 8.210 nan 0.000 0.424 461 H N 6.301 125.463 119.070 0.153 0.000 2.551 461 H HA 0.616 5.183 4.556 0.017 0.000 0.321 461 H C -0.969 174.357 175.328 -0.003 0.000 1.028 461 H CA -0.853 55.265 56.048 0.116 0.000 1.215 461 H CB 2.034 31.849 29.762 0.089 0.000 1.414 461 H HN 0.395 nan 8.280 nan 0.000 0.480 462 L N 2.429 123.728 121.223 0.126 0.000 2.333 462 L HA 0.345 4.695 4.340 0.017 0.000 0.269 462 L C 0.776 177.608 176.870 -0.063 0.000 1.010 462 L CA -1.030 53.812 54.840 0.004 0.000 0.818 462 L CB 2.092 44.196 42.059 0.075 0.000 1.306 462 L HN 0.627 nan 8.230 nan 0.000 0.430 463 T N -1.062 113.438 114.554 -0.090 0.000 2.828 463 T HA 0.652 5.012 4.350 0.017 0.000 0.290 463 T C 0.423 175.090 174.700 -0.056 0.000 1.019 463 T CA 0.158 62.229 62.100 -0.047 0.000 1.031 463 T CB 1.474 70.373 68.868 0.052 0.000 1.001 463 T HN 1.152 nan 8.240 nan 0.000 0.531 464 G N 0.480 109.242 108.800 -0.064 0.000 2.756 464 G HA2 0.068 4.038 3.960 0.017 0.000 0.678 464 G HA3 0.068 4.038 3.960 0.017 0.000 0.678 464 G C 0.288 175.119 174.900 -0.114 0.000 1.349 464 G CA 0.322 45.386 45.100 -0.060 0.000 0.847 464 G HN 1.910 nan 8.290 nan 0.000 0.548 465 T N -3.111 111.389 114.554 -0.090 0.000 3.144 465 T HA 0.446 4.806 4.350 0.017 0.000 0.290 465 T C 0.005 174.644 174.700 -0.102 0.000 0.966 465 T CA 0.497 62.531 62.100 -0.111 0.000 0.907 465 T CB 0.683 69.490 68.868 -0.102 0.000 1.152 465 T HN 0.553 nan 8.240 nan 0.000 0.532 466 E N 1.745 121.905 120.200 -0.066 0.000 2.134 466 E HA 0.422 4.782 4.350 0.017 0.000 0.278 466 E C -0.052 176.540 176.600 -0.015 0.000 0.959 466 E CA -0.801 55.566 56.400 -0.055 0.000 0.783 466 E CB 1.865 31.542 29.700 -0.038 0.000 1.095 466 E HN 0.497 nan 8.360 nan 0.000 0.399 467 I N 5.054 125.617 120.570 -0.012 0.000 2.845 467 I HA -0.093 4.087 4.170 0.017 0.000 0.290 467 I C -1.863 174.253 176.117 -0.001 0.000 1.202 467 I CA -0.907 60.440 61.300 0.079 0.000 1.406 467 I CB -0.181 37.848 38.000 0.049 0.000 1.383 467 I HN 0.093 nan 8.210 nan 0.000 0.549 468 P HA -0.060 nan 4.420 nan 0.000 0.266 468 P C 0.475 177.725 177.300 -0.084 0.000 1.195 468 P CA -0.038 63.015 63.100 -0.078 0.000 0.768 468 P CB 0.581 32.203 31.700 -0.129 0.000 0.838 469 D N 1.560 121.924 120.400 -0.060 0.000 2.117 469 D HA -0.130 4.521 4.640 0.017 0.000 0.197 469 D C 1.612 177.876 176.300 -0.061 0.000 0.987 469 D CA 1.412 55.383 54.000 -0.048 0.000 0.829 469 D CB 0.049 40.829 40.800 -0.034 0.000 0.961 469 D HN 0.197 nan 8.370 nan 0.000 0.460 470 V N 0.449 120.316 119.914 -0.078 0.000 2.867 470 V HA -0.131 4.000 4.120 0.017 0.000 0.260 470 V C 2.068 178.092 176.094 -0.116 0.000 1.099 470 V CA 1.288 63.537 62.300 -0.086 0.000 1.122 470 V CB -0.990 30.779 31.823 -0.090 0.000 0.708 470 V HN 0.350 nan 8.190 nan 0.000 0.490 471 I N -4.201 116.269 120.570 -0.166 0.000 4.082 471 I HA 0.330 4.510 4.170 0.017 0.000 0.337 471 I C 1.920 177.963 176.117 -0.123 0.000 1.352 471 I CA -0.162 61.014 61.300 -0.208 0.000 1.097 471 I CB -0.168 37.564 38.000 -0.447 0.000 1.048 471 I HN -0.015 nan 8.210 nan 0.000 0.393 472 K N 1.633 121.990 120.400 -0.072 0.000 2.044 472 K HA -0.165 4.166 4.320 0.017 0.000 0.210 472 K C 1.104 177.731 176.600 0.045 0.000 1.049 472 K CA 2.097 58.378 56.287 -0.009 0.000 0.927 472 K CB -0.204 32.293 32.500 -0.005 0.000 0.713 472 K HN 0.346 nan 8.250 nan 0.000 0.443 473 D N 0.644 121.068 120.400 0.040 0.000 2.378 473 D HA -0.064 4.586 4.640 0.017 0.000 0.222 473 D C 1.205 177.589 176.300 0.140 0.000 0.980 473 D CA 0.817 54.868 54.000 0.085 0.000 0.907 473 D CB 0.113 40.945 40.800 0.054 0.000 0.899 473 D HN 0.439 nan 8.370 nan 0.000 0.527 474 I N -2.916 117.722 120.570 0.112 0.000 3.658 474 I HA 0.247 4.427 4.170 0.017 0.000 0.328 474 I C -0.529 175.777 176.117 0.315 0.000 1.567 474 I CA -0.406 60.953 61.300 0.099 0.000 1.078 474 I CB 0.665 38.670 38.000 0.008 0.000 1.267 474 I HN -0.401 nan 8.210 nan 0.000 0.495 475 V N 1.971 122.089 119.914 0.340 0.000 2.459 475 V HA 0.575 4.706 4.120 0.017 0.000 0.295 475 V C -0.772 175.528 176.094 0.344 0.000 1.029 475 V CA -0.136 62.377 62.300 0.355 0.000 0.874 475 V CB 1.743 33.705 31.823 0.231 0.000 0.985 475 V HN 0.361 nan 8.190 nan 0.000 0.438 476 D N 4.778 125.372 120.400 0.323 0.000 2.836 476 D HA 0.296 4.946 4.640 0.017 0.000 0.215 476 D C -2.508 173.880 176.300 0.147 0.000 1.255 476 D CA -1.141 52.944 54.000 0.143 0.000 0.822 476 D CB 3.426 44.168 40.800 -0.097 0.000 1.656 476 D HN 0.150 nan 8.370 nan 0.000 0.511 477 P HA -0.055 nan 4.420 nan 0.000 0.222 477 P C 0.642 177.976 177.300 0.056 0.000 1.147 477 P CA 1.518 64.672 63.100 0.091 0.000 0.790 477 P CB 0.287 32.027 31.700 0.066 0.000 0.780 478 K N -3.384 117.026 120.400 0.015 0.000 2.567 478 K HA 0.180 4.510 4.320 0.017 0.000 0.218 478 K C 0.484 177.066 176.600 -0.031 0.000 1.440 478 K CA -0.359 55.926 56.287 -0.004 0.000 0.995 478 K CB 0.191 32.682 32.500 -0.016 0.000 1.186 478 K HN -0.207 nan 8.250 nan 0.000 0.593 479 K N 1.956 122.305 120.400 -0.086 0.000 2.484 479 K HA 0.027 4.357 4.320 0.017 0.000 0.280 479 K C -0.251 176.356 176.600 0.011 0.000 1.013 479 K CA -0.251 55.955 56.287 -0.134 0.000 1.029 479 K CB 0.471 32.678 32.500 -0.489 0.000 0.902 479 K HN 0.079 nan 8.250 nan 0.000 0.481 480 L N 3.094 124.313 121.223 -0.007 0.000 2.584 480 L HA 0.010 4.360 4.340 0.017 0.000 0.272 480 L C 1.143 178.060 176.870 0.078 0.000 1.195 480 L CA 1.841 56.678 54.840 -0.006 0.000 0.920 480 L CB 0.040 42.031 42.059 -0.113 0.000 1.173 480 L HN 0.960 nan 8.230 nan 0.000 0.489 481 G N 2.466 111.270 108.800 0.006 0.000 2.225 481 G HA2 -0.334 3.637 3.960 0.017 0.000 0.254 481 G HA3 -0.334 3.637 3.960 0.017 0.000 0.254 481 G C 0.228 175.040 174.900 -0.146 0.000 0.988 481 G CA 0.334 45.386 45.100 -0.079 0.000 0.625 481 G HN 0.595 nan 8.290 nan 0.000 0.527 482 Y N -0.842 119.375 120.300 -0.138 0.000 2.316 482 Y HA 0.536 5.096 4.550 0.017 0.000 0.324 482 Y C 0.571 176.423 175.900 -0.081 0.000 1.267 482 Y CA -0.907 57.152 58.100 -0.069 0.000 1.311 482 Y CB 0.634 39.111 38.460 0.029 0.000 1.267 482 Y HN 0.155 nan 8.280 nan 0.000 0.516 483 W N 1.786 123.191 121.300 0.175 0.000 2.335 483 W HA 0.557 5.228 4.660 0.017 0.000 0.306 483 W C -0.432 176.253 176.519 0.276 0.000 1.216 483 W CA -0.468 56.983 57.345 0.177 0.000 1.237 483 W CB 0.634 30.134 29.460 0.066 0.000 1.243 483 W HN 0.433 nan 8.180 nan 0.000 0.493 484 A N 3.005 126.116 122.820 0.486 0.000 2.274 484 A HA 0.264 4.595 4.320 0.017 0.000 0.309 484 A C -0.898 176.965 177.584 0.466 0.000 1.226 484 A CA -0.702 51.569 52.037 0.390 0.000 0.853 484 A CB 0.087 19.223 19.000 0.227 0.000 1.146 484 A HN 0.640 nan 8.150 nan 0.000 0.518 485 H N 1.503 120.762 119.070 0.314 0.000 2.955 485 H HA 0.171 4.737 4.556 0.017 0.000 0.290 485 H C 0.720 176.035 175.328 -0.022 0.000 1.047 485 H CA 0.745 56.810 56.048 0.028 0.000 1.484 485 H CB 0.532 30.290 29.762 -0.008 0.000 1.501 485 H HN 0.808 nan 8.280 nan 0.000 0.521 486 E N 2.756 122.750 120.200 -0.343 0.000 2.307 486 E HA 0.088 4.448 4.350 0.017 0.000 0.195 486 E C -0.402 175.981 176.600 -0.361 0.000 0.975 486 E CA 0.564 56.815 56.400 -0.248 0.000 0.878 486 E CB 0.431 30.097 29.700 -0.057 0.000 0.845 486 E HN 0.754 nan 8.360 nan 0.000 0.488 487 S N -1.615 113.734 115.700 -0.585 0.000 2.643 487 S HA 0.375 4.856 4.470 0.017 0.000 0.266 487 S C -0.780 173.627 174.600 -0.322 0.000 1.130 487 S CA -1.066 56.915 58.200 -0.365 0.000 0.817 487 S CB 2.033 65.149 63.200 -0.139 0.000 1.107 487 S HN -0.094 nan 8.310 nan 0.000 0.471 488 T N 1.902 116.406 114.554 -0.083 0.000 2.933 488 T HA 0.728 5.088 4.350 0.017 0.000 0.305 488 T C -1.294 173.479 174.700 0.122 0.000 1.092 488 T CA -0.636 61.450 62.100 -0.022 0.000 1.008 488 T CB 0.832 69.747 68.868 0.079 0.000 1.102 488 T HN 0.821 nan 8.240 nan 0.000 0.469 489 F N 0.315 120.288 119.950 0.040 0.000 2.561 489 F HA 0.730 5.267 4.527 0.017 0.000 0.321 489 F C 0.966 176.680 175.800 -0.143 0.000 1.065 489 F CA -1.550 56.365 58.000 -0.142 0.000 0.934 489 F CB 1.627 40.563 39.000 -0.106 0.000 1.215 489 F HN 0.517 nan 8.300 nan 0.000 0.471 490 K N 0.674 120.979 120.400 -0.158 0.000 2.137 490 K HA 0.173 4.503 4.320 0.017 0.000 0.202 490 K C -0.161 176.524 176.600 0.142 0.000 1.052 490 K CA 0.773 57.004 56.287 -0.094 0.000 0.961 490 K CB 0.292 32.593 32.500 -0.332 0.000 0.741 490 K HN 0.907 nan 8.250 nan 0.000 0.452 491 R N -1.571 119.062 120.500 0.222 0.000 2.716 491 R HA 0.704 5.055 4.340 0.017 0.000 0.271 491 R C -1.762 174.648 176.300 0.184 0.000 1.028 491 R CA -1.003 55.221 56.100 0.207 0.000 0.883 491 R CB 1.554 31.786 30.300 -0.113 0.000 1.250 491 R HN 0.002 nan 8.270 nan 0.000 0.465 492 A N 0.786 123.725 122.820 0.198 0.000 2.586 492 A HA 0.739 5.069 4.320 0.017 0.000 0.290 492 A C -1.729 175.939 177.584 0.138 0.000 1.086 492 A CA -0.906 51.110 52.037 -0.033 0.000 0.665 492 A CB 2.209 20.698 19.000 -0.851 0.000 1.279 492 A HN 0.677 nan 8.150 nan 0.000 0.423 493 K N 0.520 120.829 120.400 -0.152 0.000 2.581 493 K HA 0.558 4.888 4.320 0.017 0.000 0.249 493 K C -2.318 174.214 176.600 -0.113 0.000 0.966 493 K CA -0.345 55.953 56.287 0.018 0.000 0.811 493 K CB 1.282 33.805 32.500 0.039 0.000 1.223 493 K HN 0.613 nan 8.250 nan 0.000 0.438 494 Y N 4.630 124.968 120.300 0.064 0.000 2.334 494 Y HA 0.275 4.835 4.550 0.017 0.000 0.336 494 Y C 0.879 176.819 175.900 0.066 0.000 0.960 494 Y CA -0.692 57.445 58.100 0.061 0.000 1.164 494 Y CB 1.285 39.714 38.460 -0.052 0.000 1.155 494 Y HN 0.473 nan 8.280 nan 0.000 0.478 495 L N 2.127 123.445 121.223 0.157 0.000 2.221 495 L HA 0.282 4.632 4.340 0.017 0.000 0.202 495 L C 0.753 177.660 176.870 0.061 0.000 1.074 495 L CA 0.885 55.738 54.840 0.022 0.000 0.795 495 L CB 0.206 42.146 42.059 -0.198 0.000 0.960 495 L HN 0.565 nan 8.230 nan 0.000 0.458 496 R N -1.922 118.650 120.500 0.120 0.000 2.826 496 R HA 0.235 4.586 4.340 0.017 0.000 0.269 496 R C -1.088 175.356 176.300 0.239 0.000 1.031 496 R CA -0.805 55.378 56.100 0.139 0.000 0.900 496 R CB 1.051 31.404 30.300 0.089 0.000 1.318 496 R HN -0.078 nan 8.270 nan 0.000 0.447 497 Q N 1.862 121.809 119.800 0.245 0.000 2.283 497 Q HA -0.028 4.322 4.340 0.017 0.000 0.301 497 Q C -0.456 175.757 176.000 0.355 0.000 1.063 497 Q CA 1.115 57.127 55.803 0.348 0.000 0.952 497 Q CB 0.308 29.180 28.738 0.222 0.000 1.166 497 Q HN 0.410 nan 8.270 nan 0.000 0.381 498 K N 0.180 120.896 120.400 0.526 0.000 3.130 498 K HA -0.192 4.138 4.320 0.017 0.000 0.282 498 K C -0.770 175.934 176.600 0.173 0.000 1.145 498 K CA 1.025 57.536 56.287 0.372 0.000 0.831 498 K CB -1.711 30.946 32.500 0.262 0.000 1.226 498 K HN 0.558 nan 8.250 nan 0.000 0.478 499 T N 0.736 115.408 114.554 0.197 0.000 3.133 499 T HA 0.431 4.791 4.350 0.017 0.000 0.368 499 T C -0.875 173.923 174.700 0.164 0.000 1.190 499 T CA -0.759 61.416 62.100 0.125 0.000 1.282 499 T CB 0.014 68.967 68.868 0.141 0.000 1.042 499 T HN 0.310 nan 8.240 nan 0.000 0.536 500 Y N 0.716 120.928 120.300 -0.146 0.000 2.644 500 Y HA 0.864 5.425 4.550 0.018 0.000 0.338 500 Y C -1.307 174.136 175.900 -0.762 0.000 1.119 500 Y CA -2.152 55.674 58.100 -0.456 0.000 1.060 500 Y CB 1.225 39.059 38.460 -1.043 0.000 1.294 500 Y HN 0.408 nan 8.280 nan 0.000 0.472 501 I N -0.217 119.906 120.570 -0.744 0.000 2.686 501 I HA 0.758 4.938 4.170 0.017 0.000 0.295 501 I C -1.590 174.131 176.117 -0.660 0.000 1.114 501 I CA -1.088 59.634 61.300 -0.964 0.000 1.038 501 I CB 2.543 39.746 38.000 -1.328 0.000 1.238 501 I HN 0.807 nan 8.210 nan 0.000 0.420 502 Q N 3.151 122.633 119.800 -0.531 0.000 2.416 502 Q HA 0.458 4.808 4.340 0.017 0.000 0.281 502 Q C -1.810 174.168 176.000 -0.037 0.000 1.067 502 Q CA -0.960 54.666 55.803 -0.295 0.000 0.809 502 Q CB 3.008 31.501 28.738 -0.408 0.000 1.418 502 Q HN 0.534 nan 8.270 nan 0.000 0.411 503 D N 1.994 122.445 120.400 0.085 0.000 2.454 503 D HA 0.381 5.031 4.640 0.017 0.000 0.225 503 D C -0.747 175.487 176.300 -0.110 0.000 1.081 503 D CA -0.130 53.900 54.000 0.051 0.000 0.864 503 D CB 0.864 41.657 40.800 -0.013 0.000 1.040 503 D HN 0.366 nan 8.370 nan 0.000 0.517 504 I N 2.558 123.068 120.570 -0.100 0.000 2.365 504 I HA 0.136 4.316 4.170 0.017 0.000 0.291 504 I C 0.153 176.172 176.117 -0.162 0.000 1.004 504 I CA -0.815 60.421 61.300 -0.107 0.000 1.311 504 I CB 0.651 38.630 38.000 -0.034 0.000 1.401 504 I HN 0.169 nan 8.210 nan 0.000 0.491 505 Y N 6.306 126.550 120.300 -0.094 0.000 2.605 505 Y HA 0.102 4.662 4.550 0.017 0.000 0.336 505 Y C 0.447 176.327 175.900 -0.033 0.000 1.111 505 Y CA 0.017 58.013 58.100 -0.172 0.000 1.422 505 Y CB 0.309 38.607 38.460 -0.270 0.000 1.193 505 Y HN 0.487 nan 8.280 nan 0.000 0.526 506 M N 3.903 123.604 119.600 0.169 0.000 2.705 506 M HA 0.459 4.949 4.480 0.017 0.000 0.311 506 M C -0.875 175.540 176.300 0.191 0.000 1.214 506 M CA -1.142 54.242 55.300 0.141 0.000 0.920 506 M CB 1.862 34.517 32.600 0.092 0.000 1.687 506 M HN 0.519 nan 8.290 nan 0.000 0.481 507 K N 0.741 121.216 120.400 0.125 0.000 2.501 507 K HA 0.331 4.661 4.320 0.017 0.000 0.252 507 K C -1.468 175.171 176.600 0.065 0.000 0.934 507 K CA -0.496 55.855 56.287 0.107 0.000 0.797 507 K CB 1.515 34.073 32.500 0.097 0.000 1.270 507 K HN 0.586 nan 8.250 nan 0.000 0.431 508 E N 3.206 123.436 120.200 0.051 0.000 1.865 508 E HA 0.181 4.541 4.350 0.017 0.000 0.269 508 E C -1.525 175.089 176.600 0.023 0.000 1.177 508 E CA -0.290 56.130 56.400 0.033 0.000 0.932 508 E CB 0.506 30.222 29.700 0.026 0.000 1.066 508 E HN 0.275 nan 8.360 nan 0.000 0.405 509 V N 5.111 125.038 119.914 0.022 0.000 2.409 509 V HA 0.190 4.320 4.120 0.017 0.000 0.290 509 V C -0.540 175.561 176.094 0.012 0.000 1.017 509 V CA -0.993 61.316 62.300 0.016 0.000 0.841 509 V CB 1.489 33.322 31.823 0.017 0.000 1.003 509 V HN 0.763 nan 8.190 nan 0.000 0.426 510 D N 4.321 124.725 120.400 0.008 0.000 3.400 510 D HA -0.125 4.525 4.640 0.017 0.000 0.226 510 D C 1.124 177.427 176.300 0.005 0.000 1.152 510 D CA 2.243 56.246 54.000 0.005 0.000 1.008 510 D CB -0.759 40.043 40.800 0.003 0.000 0.866 510 D HN 1.381 nan 8.370 nan 0.000 0.402 511 G N 2.903 111.706 108.800 0.006 0.000 3.757 511 G HA2 -0.329 3.641 3.960 0.017 0.000 0.215 511 G HA3 -0.329 3.641 3.960 0.017 0.000 0.215 511 G C 0.508 175.413 174.900 0.009 0.000 1.411 511 G CA 0.835 45.939 45.100 0.006 0.000 0.896 511 G HN 0.726 nan 8.290 nan 0.000 0.581 512 K N -0.343 120.063 120.400 0.010 0.000 2.208 512 K HA 0.796 5.126 4.320 0.017 0.000 0.240 512 K C -0.327 176.285 176.600 0.019 0.000 1.088 512 K CA -0.967 55.328 56.287 0.014 0.000 0.902 512 K CB 1.131 33.638 32.500 0.011 0.000 1.355 512 K HN 0.204 nan 8.250 nan 0.000 0.526 513 L N 1.738 122.975 121.223 0.023 0.000 2.307 513 L HA 0.398 4.748 4.340 0.017 0.000 0.282 513 L C -0.276 176.611 176.870 0.028 0.000 1.051 513 L CA -0.743 54.116 54.840 0.032 0.000 0.804 513 L CB 1.306 43.387 42.059 0.037 0.000 1.197 513 L HN 0.281 nan 8.230 nan 0.000 0.431 514 V N 1.482 121.417 119.914 0.034 0.000 3.184 514 V HA 0.348 4.478 4.120 0.017 0.000 0.308 514 V C -0.488 175.628 176.094 0.036 0.000 1.243 514 V CA -0.911 61.406 62.300 0.027 0.000 1.058 514 V CB 2.202 34.039 31.823 0.024 0.000 1.183 514 V HN 0.625 nan 8.190 nan 0.000 0.471 515 E N 0.561 120.775 120.200 0.023 0.000 2.313 515 E HA 0.550 4.911 4.350 0.017 0.000 0.276 515 E C 0.154 176.784 176.600 0.048 0.000 1.031 515 E CA 0.386 56.800 56.400 0.024 0.000 0.857 515 E CB 1.219 30.904 29.700 -0.025 0.000 1.040 515 E HN 0.878 nan 8.360 nan 0.000 0.408 516 G N 0.624 109.480 108.800 0.094 0.000 3.013 516 G HA2 0.563 4.534 3.960 0.017 0.000 0.278 516 G HA3 0.563 4.534 3.960 0.017 0.000 0.278 516 G C -0.792 174.159 174.900 0.085 0.000 1.353 516 G CA -0.681 44.487 45.100 0.114 0.000 1.043 516 G HN 0.514 nan 8.290 nan 0.000 0.523 517 S N -0.883 114.841 115.700 0.042 0.000 2.704 517 S HA 0.563 5.043 4.470 0.017 0.000 0.305 517 S C -2.150 172.265 174.600 -0.309 0.000 1.107 517 S CA -1.301 56.847 58.200 -0.086 0.000 0.993 517 S CB 2.418 65.600 63.200 -0.030 0.000 1.110 517 S HN 0.173 nan 8.310 nan 0.000 0.534 518 P HA -0.068 nan 4.420 nan 0.000 0.222 518 P C 0.258 177.488 177.300 -0.116 0.000 1.142 518 P CA 1.208 63.825 63.100 -0.804 0.000 0.788 518 P CB 0.044 31.440 31.700 -0.508 0.000 0.767 519 D N -1.825 118.551 120.400 -0.040 0.000 2.414 519 D HA -0.022 4.628 4.640 0.017 0.000 0.237 519 D C 0.488 176.781 176.300 -0.012 0.000 0.975 519 D CA 0.879 54.877 54.000 -0.004 0.000 0.917 519 D CB -0.381 40.400 40.800 -0.032 0.000 1.061 519 D HN 0.077 nan 8.370 nan 0.000 0.480 520 D N 0.301 120.714 120.400 0.021 0.000 2.485 520 D HA 0.174 4.824 4.640 0.017 0.000 0.221 520 D C -0.986 175.380 176.300 0.109 0.000 1.112 520 D CA -0.378 53.625 54.000 0.005 0.000 0.911 520 D CB -0.233 40.571 40.800 0.006 0.000 1.019 520 D HN 0.104 nan 8.370 nan 0.000 0.516 521 Y N -0.965 119.329 120.300 -0.009 0.000 2.670 521 Y HA 0.548 5.108 4.550 0.017 0.000 0.334 521 Y C 0.059 175.991 175.900 0.053 0.000 1.185 521 Y CA -0.871 57.255 58.100 0.044 0.000 1.053 521 Y CB 1.159 39.687 38.460 0.114 0.000 1.298 521 Y HN -0.140 nan 8.280 nan 0.000 0.459 522 T N -0.303 114.399 114.554 0.247 0.000 3.105 522 T HA 0.242 4.603 4.350 0.017 0.000 0.257 522 T C -0.857 173.976 174.700 0.222 0.000 0.949 522 T CA 0.485 62.657 62.100 0.119 0.000 0.959 522 T CB 0.260 69.168 68.868 0.067 0.000 1.205 522 T HN 0.726 nan 8.240 nan 0.000 0.496 523 D N 0.186 120.747 120.400 0.267 0.000 2.423 523 D HA 0.533 5.183 4.640 0.017 0.000 0.235 523 D C -1.058 175.346 176.300 0.174 0.000 1.011 523 D CA -0.603 53.512 54.000 0.191 0.000 0.963 523 D CB 1.653 42.519 40.800 0.110 0.000 1.349 523 D HN -0.039 nan 8.370 nan 0.000 0.508 524 I N 1.769 122.388 120.570 0.081 0.000 2.595 524 I HA 0.169 4.350 4.170 0.017 0.000 0.275 524 I C -0.290 175.830 176.117 0.004 0.000 1.092 524 I CA -0.535 60.747 61.300 -0.030 0.000 1.145 524 I CB 0.675 38.631 38.000 -0.073 0.000 1.276 524 I HN 0.287 nan 8.210 nan 0.000 0.497 525 K N 5.098 125.505 120.400 0.011 0.000 2.276 525 K HA 0.242 4.573 4.320 0.017 0.000 0.283 525 K C -0.951 175.696 176.600 0.077 0.000 1.044 525 K CA -0.327 55.986 56.287 0.043 0.000 0.944 525 K CB 1.034 33.545 32.500 0.019 0.000 1.012 525 K HN 0.214 nan 8.250 nan 0.000 0.472 526 F N 3.890 123.805 119.950 -0.059 0.000 2.411 526 F HA 0.238 4.775 4.527 0.017 0.000 0.355 526 F C -0.488 175.241 175.800 -0.118 0.000 1.117 526 F CA -0.168 57.790 58.000 -0.071 0.000 1.139 526 F CB 0.840 39.813 39.000 -0.046 0.000 1.120 526 F HN 0.508 nan 8.300 nan 0.000 0.493 527 S N 5.359 120.642 115.700 -0.696 0.000 2.526 527 S HA 0.868 5.348 4.470 0.017 0.000 0.293 527 S C -1.463 172.570 174.600 -0.946 0.000 1.092 527 S CA -0.764 57.050 58.200 -0.643 0.000 0.980 527 S CB 1.604 64.594 63.200 -0.351 0.000 1.048 527 S HN 0.470 nan 8.310 nan 0.000 0.483 528 V N 2.702 122.138 119.914 -0.798 0.000 2.604 528 V HA 0.645 4.775 4.120 0.017 0.000 0.305 528 V C -0.852 174.866 176.094 -0.627 0.000 1.043 528 V CA -0.768 61.027 62.300 -0.841 0.000 0.888 528 V CB 1.964 33.324 31.823 -0.772 0.000 0.995 528 V HN 0.853 nan 8.190 nan 0.000 0.429 529 K N 2.828 122.774 120.400 -0.758 0.000 2.483 529 K HA 0.636 4.966 4.320 0.017 0.000 0.256 529 K C -1.183 175.174 176.600 -0.404 0.000 0.961 529 K CA -0.193 55.721 56.287 -0.621 0.000 0.873 529 K CB 1.611 33.513 32.500 -0.996 0.000 1.107 529 K HN 0.780 nan 8.250 nan 0.000 0.432 530 C N 1.969 121.165 119.300 -0.174 0.000 2.752 530 C HA 0.625 5.095 4.460 0.017 0.000 0.360 530 C C -0.285 174.741 174.990 0.060 0.000 1.081 530 C CA -0.679 58.350 59.018 0.019 0.000 1.272 530 C CB 0.501 28.336 27.740 0.158 0.000 1.754 530 C HN 0.912 nan 8.230 nan 0.000 0.483 531 A N 3.868 126.761 122.820 0.121 0.000 2.515 531 A HA 0.483 4.814 4.320 0.017 0.000 0.263 531 A C 1.498 179.182 177.584 0.167 0.000 1.096 531 A CA 1.203 53.318 52.037 0.129 0.000 0.769 531 A CB -0.635 18.462 19.000 0.162 0.000 1.040 531 A HN 2.750 nan 8.150 nan 0.000 0.505 532 G N 1.490 110.313 108.800 0.038 0.000 2.175 532 G HA2 -0.219 3.751 3.960 0.017 0.000 0.244 532 G HA3 -0.219 3.751 3.960 0.017 0.000 0.244 532 G C 0.180 174.713 174.900 -0.612 0.000 0.982 532 G CA 0.355 45.422 45.100 -0.056 0.000 0.641 532 G HN 1.090 nan 8.290 nan 0.000 0.527 533 M N 2.104 121.384 119.600 -0.533 0.000 2.180 533 M HA 0.594 5.085 4.480 0.017 0.000 0.350 533 M C 0.668 176.753 176.300 -0.357 0.000 1.125 533 M CA -0.223 54.644 55.300 -0.722 0.000 1.031 533 M CB 1.329 33.759 32.600 -0.284 0.000 1.623 533 M HN 0.188 nan 8.290 nan 0.000 0.451 534 T N 1.474 115.836 114.554 -0.320 0.000 2.816 534 T HA 0.151 4.512 4.350 0.017 0.000 0.282 534 T C 0.773 175.408 174.700 -0.109 0.000 0.993 534 T CA -0.452 61.545 62.100 -0.171 0.000 0.994 534 T CB 0.585 69.372 68.868 -0.135 0.000 1.025 534 T HN 0.758 nan 8.240 nan 0.000 0.529 535 D N 1.247 121.602 120.400 -0.076 0.000 2.310 535 D HA -0.044 4.606 4.640 0.017 0.000 0.212 535 D C 1.705 177.989 176.300 -0.026 0.000 0.965 535 D CA 0.837 54.806 54.000 -0.052 0.000 0.879 535 D CB 0.194 40.970 40.800 -0.039 0.000 0.921 535 D HN 0.539 nan 8.370 nan 0.000 0.510 536 K N 0.549 120.936 120.400 -0.023 0.000 2.076 536 K HA 0.021 4.351 4.320 0.017 0.000 0.204 536 K C 2.193 178.814 176.600 0.035 0.000 1.051 536 K CA 0.362 56.652 56.287 0.005 0.000 0.949 536 K CB 0.181 32.681 32.500 -0.000 0.000 0.726 536 K HN 0.024 nan 8.250 nan 0.000 0.443 537 I N 0.941 121.532 120.570 0.035 0.000 2.286 537 I HA -0.220 3.961 4.170 0.017 0.000 0.245 537 I C 1.990 178.189 176.117 0.137 0.000 1.104 537 I CA 1.009 62.386 61.300 0.128 0.000 1.397 537 I CB -0.117 37.972 38.000 0.148 0.000 1.072 537 I HN 0.107 nan 8.210 nan 0.000 0.417 538 K N 1.284 121.705 120.400 0.036 0.000 2.113 538 K HA -0.175 4.155 4.320 0.017 0.000 0.208 538 K C 1.050 177.667 176.600 0.029 0.000 1.047 538 K CA 1.220 57.498 56.287 -0.015 0.000 0.928 538 K CB -0.165 32.282 32.500 -0.088 0.000 0.716 538 K HN 0.269 nan 8.250 nan 0.000 0.446 539 K N 1.239 121.666 120.400 0.045 0.000 3.225 539 K HA -0.010 4.320 4.320 0.017 0.000 0.282 539 K C 0.054 176.705 176.600 0.086 0.000 1.060 539 K CA 0.418 56.742 56.287 0.061 0.000 1.186 539 K CB 0.082 32.608 32.500 0.043 0.000 1.214 539 K HN 0.212 nan 8.250 nan 0.000 0.428 540 E N -0.528 119.739 120.200 0.112 0.000 2.614 540 E HA 0.027 4.387 4.350 0.017 0.000 0.192 540 E C -0.749 175.931 176.600 0.134 0.000 0.930 540 E CA 0.009 56.500 56.400 0.151 0.000 1.346 540 E CB 1.086 30.928 29.700 0.237 0.000 1.252 540 E HN -0.019 nan 8.360 nan 0.000 0.647 541 V N 2.343 122.290 119.914 0.055 0.000 2.546 541 V HA 0.345 4.475 4.120 0.017 0.000 0.284 541 V C 0.442 176.548 176.094 0.019 0.000 1.050 541 V CA 0.083 62.355 62.300 -0.047 0.000 0.981 541 V CB 1.207 32.959 31.823 -0.118 0.000 0.990 541 V HN 0.248 nan 8.190 nan 0.000 0.474 542 T N 0.524 115.055 114.554 -0.038 0.000 2.896 542 T HA 0.500 4.861 4.350 0.017 0.000 0.297 542 T C 0.353 175.034 174.700 -0.031 0.000 1.108 542 T CA -0.519 61.495 62.100 -0.143 0.000 1.004 542 T CB 1.175 69.997 68.868 -0.077 0.000 1.159 542 T HN 0.155 nan 8.240 nan 0.000 0.499 543 F N 0.956 120.807 119.950 -0.165 0.000 2.373 543 F HA 0.034 4.571 4.527 0.017 0.000 0.300 543 F C 2.045 177.864 175.800 0.031 0.000 1.080 543 F CA 1.235 59.224 58.000 -0.018 0.000 1.417 543 F CB -0.097 38.864 39.000 -0.066 0.000 1.070 543 F HN 0.675 nan 8.300 nan 0.000 0.546 544 E N -1.722 118.573 120.200 0.158 0.000 2.389 544 E HA -0.026 4.335 4.350 0.017 0.000 0.199 544 E C 1.709 178.368 176.600 0.098 0.000 0.978 544 E CA 0.124 56.593 56.400 0.115 0.000 0.912 544 E CB -0.167 29.579 29.700 0.077 0.000 0.907 544 E HN 0.090 nan 8.360 nan 0.000 0.494 545 N N 0.239 118.997 118.700 0.096 0.000 2.251 545 N HA -0.055 4.695 4.740 0.017 0.000 0.181 545 N C -0.305 175.261 175.510 0.094 0.000 1.019 545 N CA 0.147 53.267 53.050 0.116 0.000 0.862 545 N CB -0.014 38.536 38.487 0.105 0.000 0.992 545 N HN 0.068 nan 8.380 nan 0.000 0.429 546 F N 3.503 123.361 119.950 -0.152 0.000 2.506 546 F HA 0.070 4.607 4.527 0.017 0.000 0.353 546 F C 0.347 176.079 175.800 -0.114 0.000 1.194 546 F CA 0.180 58.041 58.000 -0.231 0.000 1.048 546 F CB -0.421 38.405 39.000 -0.289 0.000 1.160 546 F HN 0.070 nan 8.300 nan 0.000 0.598 547 K N 2.763 122.921 120.400 -0.403 0.000 2.642 547 K HA 0.471 4.801 4.320 0.017 0.000 0.290 547 K C -1.634 174.819 176.600 -0.244 0.000 1.006 547 K CA -1.183 54.915 56.287 -0.314 0.000 0.869 547 K CB 0.762 33.199 32.500 -0.105 0.000 1.499 547 K HN -0.015 nan 8.250 nan 0.000 0.403 548 V N 1.382 121.176 119.914 -0.200 0.000 2.644 548 V HA 0.214 4.345 4.120 0.017 0.000 0.305 548 V C 1.456 177.501 176.094 -0.081 0.000 1.053 548 V CA 1.972 64.188 62.300 -0.140 0.000 1.186 548 V CB 0.024 31.786 31.823 -0.102 0.000 0.895 548 V HN 1.148 nan 8.190 nan 0.000 0.490 549 G N 4.379 113.133 108.800 -0.077 0.000 2.259 549 G HA2 -0.248 3.722 3.960 0.017 0.000 0.217 549 G HA3 -0.248 3.722 3.960 0.017 0.000 0.217 549 G C 0.123 174.990 174.900 -0.054 0.000 1.001 549 G CA 0.017 45.077 45.100 -0.067 0.000 0.627 549 G HN 0.902 nan 8.290 nan 0.000 0.501 550 F N 3.710 123.573 119.950 -0.145 0.000 2.623 550 F HA 0.423 4.960 4.527 0.017 0.000 0.383 550 F C 0.704 176.432 175.800 -0.121 0.000 1.077 550 F CA 0.734 58.674 58.000 -0.101 0.000 1.268 550 F CB 0.632 39.583 39.000 -0.082 0.000 1.053 550 F HN 0.725 nan 8.300 nan 0.000 0.571 551 S N 5.835 120.995 115.700 -0.901 0.000 2.596 551 S HA 0.844 5.324 4.470 0.017 0.000 0.270 551 S C -1.093 173.135 174.600 -0.619 0.000 1.155 551 S CA -1.220 56.591 58.200 -0.648 0.000 0.827 551 S CB 2.370 65.370 63.200 -0.333 0.000 1.130 551 S HN 0.939 nan 8.310 nan 0.000 0.467 552 R N -0.271 120.054 120.500 -0.291 0.000 2.736 552 R HA 0.306 4.656 4.340 0.017 0.000 0.250 552 R C -1.755 174.533 176.300 -0.020 0.000 1.098 552 R CA -0.351 55.657 56.100 -0.155 0.000 0.978 552 R CB 1.403 31.619 30.300 -0.139 0.000 1.263 552 R HN 0.747 nan 8.270 nan 0.000 0.460 553 K N 4.436 124.826 120.400 -0.017 0.000 2.307 553 K HA 0.235 4.565 4.320 0.017 0.000 0.240 553 K C 0.132 176.746 176.600 0.024 0.000 1.214 553 K CA 0.251 56.544 56.287 0.011 0.000 1.149 553 K CB 0.368 32.868 32.500 -0.000 0.000 1.668 553 K HN 0.473 nan 8.250 nan 0.000 0.314 554 M N 0.301 119.925 119.600 0.040 0.000 2.314 554 M HA 0.086 4.576 4.480 0.017 0.000 0.383 554 M C -0.030 176.280 176.300 0.017 0.000 0.984 554 M CA -0.165 55.153 55.300 0.029 0.000 0.982 554 M CB 0.870 33.491 32.600 0.035 0.000 1.745 554 M HN 0.026 nan 8.290 nan 0.000 0.600 555 K N 3.185 123.605 120.400 0.033 0.000 2.263 555 K HA 0.355 4.685 4.320 0.017 0.000 0.282 555 K C -2.656 173.948 176.600 0.008 0.000 1.089 555 K CA -1.586 54.706 56.287 0.007 0.000 0.907 555 K CB 0.909 33.437 32.500 0.045 0.000 1.148 555 K HN -0.142 nan 8.250 nan 0.000 0.470 556 P HA 0.081 nan 4.420 nan 0.000 0.271 556 P C -1.433 175.864 177.300 -0.004 0.000 1.216 556 P CA -0.155 62.935 63.100 -0.017 0.000 0.776 556 P CB 0.770 32.441 31.700 -0.049 0.000 0.881 557 K N 3.358 123.766 120.400 0.014 0.000 2.525 557 K HA 0.481 4.811 4.320 0.017 0.000 0.254 557 K C -2.921 173.705 176.600 0.044 0.000 0.934 557 K CA -2.383 53.922 56.287 0.031 0.000 0.802 557 K CB 1.599 34.127 32.500 0.047 0.000 1.295 557 K HN 0.150 nan 8.250 nan 0.000 0.433 558 P HA 0.069 nan 4.420 nan 0.000 0.269 558 P C -1.316 176.028 177.300 0.073 0.000 1.209 558 P CA -0.470 62.682 63.100 0.086 0.000 0.776 558 P CB 0.761 32.517 31.700 0.094 0.000 0.876 559 V N 3.509 123.464 119.914 0.067 0.000 2.612 559 V HA 0.149 4.279 4.120 0.017 0.000 0.301 559 V C -0.318 175.788 176.094 0.020 0.000 1.059 559 V CA -0.741 61.587 62.300 0.048 0.000 0.886 559 V CB 1.893 33.740 31.823 0.040 0.000 1.007 559 V HN 0.403 nan 8.190 nan 0.000 0.426 560 Q N 3.706 123.522 119.800 0.026 0.000 2.286 560 Q HA 0.430 4.781 4.340 0.017 0.000 0.267 560 Q C -0.144 175.827 176.000 -0.048 0.000 1.028 560 Q CA 0.138 55.931 55.803 -0.016 0.000 0.901 560 Q CB 1.739 30.501 28.738 0.040 0.000 1.183 560 Q HN 0.806 nan 8.270 nan 0.000 0.392 561 V N 0.493 120.348 119.914 -0.099 0.000 3.141 561 V HA 0.512 4.642 4.120 0.017 0.000 0.312 561 V C -2.074 173.948 176.094 -0.120 0.000 1.157 561 V CA -2.042 60.208 62.300 -0.083 0.000 1.041 561 V CB 1.608 33.396 31.823 -0.059 0.000 1.071 561 V HN 0.361 nan 8.190 nan 0.000 0.441 562 P HA -0.203 nan 4.420 nan 0.000 0.214 562 P C 1.643 178.868 177.300 -0.126 0.000 1.172 562 P CA 2.814 65.862 63.100 -0.087 0.000 0.925 562 P CB -0.418 31.254 31.700 -0.047 0.000 0.793 563 G N -1.145 107.584 108.800 -0.119 0.000 2.469 563 G HA2 0.040 4.010 3.960 0.017 0.000 0.219 563 G HA3 0.040 4.010 3.960 0.017 0.000 0.219 563 G C 1.064 175.691 174.900 -0.455 0.000 1.150 563 G CA 1.599 46.604 45.100 -0.158 0.000 0.763 563 G HN 0.679 nan 8.290 nan 0.000 0.561 564 G N -1.872 106.521 108.800 -0.677 0.000 2.667 564 G HA2 0.346 4.317 3.960 0.017 0.000 0.081 564 G HA3 0.346 4.317 3.960 0.017 0.000 0.081 564 G C -1.387 173.051 174.900 -0.771 0.000 1.105 564 G CA 0.248 44.675 45.100 -1.122 0.000 1.326 564 G HN 0.556 nan 8.290 nan 0.000 0.603 565 V N 0.489 119.851 119.914 -0.919 0.000 2.628 565 V HA 0.810 4.940 4.120 0.017 0.000 0.306 565 V C -0.379 175.719 176.094 0.007 0.000 1.045 565 V CA -0.614 61.508 62.300 -0.297 0.000 0.905 565 V CB 1.630 33.338 31.823 -0.191 0.000 0.997 565 V HN 0.583 nan 8.190 nan 0.000 0.436 566 V N 4.403 124.378 119.914 0.101 0.000 2.925 566 V HA 0.507 4.637 4.120 0.017 0.000 0.311 566 V C -0.630 175.554 176.094 0.149 0.000 1.104 566 V CA -0.661 61.742 62.300 0.173 0.000 0.954 566 V CB 2.330 34.211 31.823 0.097 0.000 1.022 566 V HN 0.646 nan 8.190 nan 0.000 0.427 567 L N 3.927 125.225 121.223 0.125 0.000 2.275 567 L HA 0.697 5.047 4.340 0.017 0.000 0.288 567 L C -0.618 176.270 176.870 0.031 0.000 1.046 567 L CA -0.544 54.330 54.840 0.057 0.000 0.805 567 L CB 1.531 43.584 42.059 -0.009 0.000 1.193 567 L HN 0.342 nan 8.230 nan 0.000 0.426 568 V N 0.960 120.891 119.914 0.029 0.000 2.960 568 V HA 0.370 4.500 4.120 0.017 0.000 0.315 568 V C -0.503 175.602 176.094 0.018 0.000 1.087 568 V CA -0.983 61.332 62.300 0.024 0.000 0.982 568 V CB 2.536 34.377 31.823 0.030 0.000 1.039 568 V HN 0.587 nan 8.190 nan 0.000 0.437 569 D N 2.434 122.844 120.400 0.018 0.000 2.277 569 D HA 0.318 4.968 4.640 0.017 0.000 0.249 569 D C -0.821 175.495 176.300 0.026 0.000 1.134 569 D CA 0.241 54.252 54.000 0.019 0.000 0.863 569 D CB 1.590 42.400 40.800 0.017 0.000 1.143 569 D HN 0.609 nan 8.370 nan 0.000 0.458 570 D N 1.050 121.472 120.400 0.037 0.000 2.619 570 D HA 0.129 4.779 4.640 0.017 0.000 0.241 570 D C -0.703 175.634 176.300 0.061 0.000 1.087 570 D CA -0.459 53.568 54.000 0.044 0.000 0.851 570 D CB 1.752 42.583 40.800 0.053 0.000 1.474 570 D HN 0.028 nan 8.370 nan 0.000 0.478 571 T N 3.377 117.955 114.554 0.039 0.000 2.792 571 T HA 0.055 4.416 4.350 0.017 0.000 0.286 571 T C 0.008 174.754 174.700 0.076 0.000 0.970 571 T CA 0.209 62.327 62.100 0.030 0.000 1.187 571 T CB -0.468 68.386 68.868 -0.023 0.000 0.915 571 T HN 0.174 nan 8.240 nan 0.000 0.529 572 F N 3.944 123.868 119.950 -0.043 0.000 2.408 572 F HA 0.520 5.058 4.527 0.017 0.000 0.344 572 F C 0.100 175.874 175.800 -0.043 0.000 1.112 572 F CA -0.583 57.407 58.000 -0.017 0.000 1.096 572 F CB 1.055 40.069 39.000 0.024 0.000 1.129 572 F HN 0.396 nan 8.300 nan 0.000 0.486 573 T N 7.423 121.484 114.554 -0.822 0.000 2.916 573 T HA 0.458 4.818 4.350 0.017 0.000 0.298 573 T C -0.331 173.948 174.700 -0.702 0.000 1.031 573 T CA -0.537 61.181 62.100 -0.637 0.000 0.993 573 T CB 1.357 70.029 68.868 -0.326 0.000 1.045 573 T HN 0.427 nan 8.240 nan 0.000 0.454 574 I N 4.672 124.983 120.570 -0.431 0.000 2.308 574 I HA 0.244 4.424 4.170 0.017 0.000 0.293 574 I C 0.843 176.845 176.117 -0.191 0.000 1.078 574 I CA -0.342 60.796 61.300 -0.269 0.000 1.292 574 I CB 0.110 38.027 38.000 -0.138 0.000 1.423 574 I HN 0.518 nan 8.210 nan 0.000 0.493 575 K N 0.000 120.300 120.400 -0.167 0.000 2.780 575 K HA 0.000 4.330 4.320 0.017 0.000 0.191 575 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 575 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543