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 2q6u_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESYDVVVVGG GPVGLATAWQ VAERGHRVLV LERHTFFNEN GGTSGAERHW DATA SEQUENCE RLQYTQEDLF RLTLETLPLW RALESRCERR LIHEIGSLWF GDTDVVTNEG DATA SEQUENCE QISGTAAMXD KLSVRYEWLK ATDIERRFGF RGLPRDYEGF LQPDGGTIDV DATA SEQUENCE RGTLAALFTL AQAAGATLRA GETVTELVPD ADGVSVTTDR GTYRAGKVVL DATA SEQUENCE ACGPYTNDLL EPLGARLAYS VYEXAIAAYR QATPVTEAPF WFAFQQPTPQ DATA SEQUENCE DTNLFYGFGH NPWAPGEFVR CGPDFEVDPL DHPSAATGVA DRRQXDRLSG DATA SEQUENCE WLRDHLPTVD PDPVRTSTCL AVLPTDPERQ FFLGTARDLX THGEKLVVYG DATA SEQUENCE AGWAFKFVPL FGRICADLAV EDSTAYDISR LAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.678 176.600 0.130 0.000 1.382 3 E CA 0.000 56.452 56.400 0.087 0.000 0.976 3 E CB 0.000 29.887 29.700 0.311 0.000 0.812 4 S N 1.010 116.659 115.700 -0.085 0.000 2.570 4 S HA 0.825 5.286 4.470 -0.015 0.000 0.286 4 S C -1.218 173.196 174.600 -0.310 0.000 1.099 4 S CA -0.696 57.489 58.200 -0.024 0.000 0.913 4 S CB 1.326 64.514 63.200 -0.021 0.000 1.085 4 S HN 0.482 nan 8.310 nan 0.000 0.480 5 Y N -0.142 120.184 120.300 0.043 0.000 2.588 5 Y HA 0.402 4.943 4.550 -0.015 0.000 0.343 5 Y C 0.581 176.488 175.900 0.012 0.000 1.065 5 Y CA -1.058 57.054 58.100 0.019 0.000 1.038 5 Y CB 1.385 39.839 38.460 -0.010 0.000 1.297 5 Y HN 0.588 nan 8.280 nan 0.000 0.467 6 D N 0.317 120.822 120.400 0.176 0.000 2.144 6 D HA 0.007 4.637 4.640 -0.015 0.000 0.200 6 D C -0.257 176.078 176.300 0.058 0.000 0.978 6 D CA 1.531 55.584 54.000 0.088 0.000 0.833 6 D CB 0.406 41.260 40.800 0.090 0.000 0.961 6 D HN 0.097 nan 8.370 nan 0.000 0.470 7 V N 0.799 120.763 119.914 0.083 0.000 2.760 7 V HA 0.309 4.420 4.120 -0.015 0.000 0.309 7 V C -0.326 175.755 176.094 -0.023 0.000 1.077 7 V CA -0.848 61.463 62.300 0.018 0.000 0.910 7 V CB 2.977 34.791 31.823 -0.014 0.000 1.008 7 V HN -0.296 nan 8.190 nan 0.000 0.424 8 V N 4.715 124.596 119.914 -0.055 0.000 2.448 8 V HA 0.501 4.611 4.120 -0.015 0.000 0.295 8 V C -0.308 175.725 176.094 -0.101 0.000 1.025 8 V CA -0.599 61.612 62.300 -0.147 0.000 0.859 8 V CB 2.087 33.822 31.823 -0.148 0.000 0.988 8 V HN 0.630 nan 8.190 nan 0.000 0.431 9 V N 5.861 125.707 119.914 -0.113 0.000 2.370 9 V HA 0.364 4.474 4.120 -0.015 0.000 0.279 9 V C -0.030 176.032 176.094 -0.054 0.000 1.029 9 V CA -0.570 61.698 62.300 -0.054 0.000 0.870 9 V CB 1.795 33.603 31.823 -0.025 0.000 0.984 9 V HN 0.600 nan 8.190 nan 0.000 0.451 10 V N 4.683 124.581 119.914 -0.028 0.000 2.334 10 V HA 0.833 4.943 4.120 -0.015 0.000 0.267 10 V C 0.628 176.720 176.094 -0.004 0.000 1.040 10 V CA 0.412 62.694 62.300 -0.030 0.000 0.866 10 V CB 0.469 32.282 31.823 -0.018 0.000 1.019 10 V HN 1.253 nan 8.190 nan 0.000 0.468 11 G N 3.538 112.327 108.800 -0.018 0.000 3.187 11 G HA2 0.239 4.189 3.960 -0.015 0.000 0.682 11 G HA3 0.239 4.189 3.960 -0.015 0.000 0.682 11 G C 0.048 174.979 174.900 0.052 0.000 1.266 11 G CA -0.467 44.635 45.100 0.004 0.000 0.902 11 G HN 1.110 nan 8.290 nan 0.000 0.589 12 G N 0.512 109.331 108.800 0.032 0.000 3.936 12 G HA2 0.667 4.618 3.960 -0.015 0.000 0.296 12 G HA3 0.667 4.618 3.960 -0.015 0.000 0.296 12 G C 0.888 175.914 174.900 0.211 0.000 1.121 12 G CA 0.974 46.189 45.100 0.192 0.000 0.899 12 G HN 1.275 nan 8.290 nan 0.000 0.542 13 G N 0.743 109.642 108.800 0.166 0.000 2.508 13 G HA2 0.452 4.403 3.960 -0.015 0.000 0.278 13 G HA3 0.452 4.403 3.960 -0.015 0.000 0.278 13 G C -0.438 174.585 174.900 0.204 0.000 1.389 13 G CA -0.657 44.563 45.100 0.200 0.000 1.050 13 G HN -0.010 nan 8.290 nan 0.000 0.522 14 P HA -0.091 nan 4.420 nan 0.000 0.217 14 P C 1.932 179.247 177.300 0.026 0.000 1.150 14 P CA 0.948 64.105 63.100 0.096 0.000 0.832 14 P CB 0.038 31.732 31.700 -0.011 0.000 0.787 15 V N 0.554 120.505 119.914 0.061 0.000 2.379 15 V HA -0.103 4.008 4.120 -0.015 0.000 0.245 15 V C 2.922 179.066 176.094 0.083 0.000 1.044 15 V CA 2.355 64.683 62.300 0.048 0.000 1.036 15 V CB -1.884 30.006 31.823 0.112 0.000 0.664 15 V HN 0.166 nan 8.190 nan 0.000 0.453 16 G N -0.221 108.650 108.800 0.118 0.000 2.418 16 G HA2 -0.175 3.775 3.960 -0.015 0.000 0.217 16 G HA3 -0.175 3.775 3.960 -0.015 0.000 0.217 16 G C 1.591 176.549 174.900 0.096 0.000 1.158 16 G CA 0.772 45.934 45.100 0.104 0.000 0.771 16 G HN 0.455 nan 8.290 nan 0.000 0.545 17 L N 0.536 121.829 121.223 0.117 0.000 2.109 17 L HA 0.022 4.353 4.340 -0.015 0.000 0.207 17 L C 3.380 180.320 176.870 0.116 0.000 1.086 17 L CA 0.859 55.760 54.840 0.101 0.000 0.760 17 L CB -0.354 41.780 42.059 0.124 0.000 0.910 17 L HN 0.298 nan 8.230 nan 0.000 0.437 18 A N -0.337 122.544 122.820 0.103 0.000 1.933 18 A HA -0.184 4.126 4.320 -0.015 0.000 0.218 18 A C 2.359 180.019 177.584 0.127 0.000 1.175 18 A CA 2.262 54.394 52.037 0.159 0.000 0.628 18 A CB -0.822 18.198 19.000 0.035 0.000 0.814 18 A HN 0.370 nan 8.150 nan 0.000 0.444 19 T N 0.290 114.880 114.554 0.060 0.000 2.737 19 T HA -0.008 4.333 4.350 -0.015 0.000 0.265 19 T C 2.265 176.976 174.700 0.019 0.000 1.038 19 T CA 1.593 63.703 62.100 0.017 0.000 1.144 19 T CB -0.484 68.395 68.868 0.018 0.000 0.866 19 T HN 0.593 nan 8.240 nan 0.000 0.434 20 A N 0.801 123.649 122.820 0.045 0.000 1.908 20 A HA -0.133 4.177 4.320 -0.015 0.000 0.218 20 A C 2.055 179.687 177.584 0.080 0.000 1.181 20 A CA 1.739 53.796 52.037 0.032 0.000 0.627 20 A CB -1.134 17.869 19.000 0.005 0.000 0.818 20 A HN 0.709 nan 8.150 nan 0.000 0.445 21 W N 0.805 122.061 121.300 -0.074 0.000 2.355 21 W HA -0.184 4.467 4.660 -0.016 0.000 0.309 21 W C 2.055 178.543 176.519 -0.052 0.000 1.206 21 W CA 2.014 59.314 57.345 -0.075 0.000 1.284 21 W CB -0.409 29.003 29.460 -0.081 0.000 1.145 21 W HN 0.350 nan 8.180 nan 0.000 0.502 22 Q N 0.148 119.756 119.800 -0.321 0.000 2.119 22 Q HA -0.120 4.211 4.340 -0.015 0.000 0.201 22 Q C 2.321 178.184 176.000 -0.228 0.000 0.972 22 Q CA 1.865 57.379 55.803 -0.483 0.000 0.847 22 Q CB -1.062 27.448 28.738 -0.378 0.000 0.903 22 Q HN 0.332 nan 8.270 nan 0.000 0.433 23 V N 1.126 120.980 119.914 -0.100 0.000 2.307 23 V HA -0.226 3.885 4.120 -0.015 0.000 0.245 23 V C 2.380 178.489 176.094 0.024 0.000 1.045 23 V CA 1.790 64.081 62.300 -0.014 0.000 1.024 23 V CB -1.030 30.794 31.823 0.003 0.000 0.651 23 V HN 0.313 nan 8.190 nan 0.000 0.449 24 A N -0.592 122.231 122.820 0.003 0.000 1.898 24 A HA -0.201 4.110 4.320 -0.015 0.000 0.216 24 A C 2.156 179.729 177.584 -0.019 0.000 1.181 24 A CA 1.569 53.616 52.037 0.016 0.000 0.620 24 A CB -0.436 18.586 19.000 0.037 0.000 0.819 24 A HN 0.584 nan 8.150 nan 0.000 0.442 25 E N -0.284 119.872 120.200 -0.072 0.000 2.265 25 E HA -0.141 4.199 4.350 -0.015 0.000 0.196 25 E C 1.583 178.125 176.600 -0.097 0.000 0.996 25 E CA 0.686 57.029 56.400 -0.094 0.000 0.832 25 E CB -0.142 29.422 29.700 -0.226 0.000 0.756 25 E HN 0.557 nan 8.360 nan 0.000 0.491 26 R N -0.302 120.147 120.500 -0.085 0.000 2.320 26 R HA 0.076 4.407 4.340 -0.015 0.000 0.211 26 R C 0.953 177.163 176.300 -0.150 0.000 0.931 26 R CA 0.464 56.529 56.100 -0.059 0.000 1.071 26 R CB 0.414 30.735 30.300 0.035 0.000 1.025 26 R HN 0.164 nan 8.270 nan 0.000 0.495 27 G N 1.092 109.794 108.800 -0.164 0.000 2.137 27 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.237 27 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.237 27 G C -0.261 174.391 174.900 -0.413 0.000 1.002 27 G CA -0.277 44.664 45.100 -0.266 0.000 0.702 27 G HN 0.400 nan 8.290 nan 0.000 0.515 28 H N -0.483 118.577 119.070 -0.016 0.000 2.616 28 H HA 0.487 5.034 4.556 -0.015 0.000 0.353 28 H C 0.508 175.850 175.328 0.023 0.000 1.170 28 H CA -0.721 55.326 56.048 -0.001 0.000 1.212 28 H CB 1.159 30.917 29.762 -0.006 0.000 1.653 28 H HN 0.167 nan 8.280 nan 0.000 0.537 29 R N 1.100 121.706 120.500 0.176 0.000 2.267 29 R HA 0.325 4.655 4.340 -0.015 0.000 0.319 29 R C -0.671 175.778 176.300 0.248 0.000 1.067 29 R CA -0.315 55.896 56.100 0.185 0.000 0.936 29 R CB 0.746 31.131 30.300 0.141 0.000 1.006 29 R HN 0.203 nan 8.270 nan 0.000 0.452 30 V N 5.674 125.704 119.914 0.193 0.000 2.789 30 V HA 0.517 4.627 4.120 -0.015 0.000 0.311 30 V C -1.612 174.381 176.094 -0.168 0.000 1.073 30 V CA -1.009 61.315 62.300 0.040 0.000 0.921 30 V CB 2.056 33.883 31.823 0.008 0.000 1.009 30 V HN 0.569 nan 8.190 nan 0.000 0.426 31 L N 6.864 127.804 121.223 -0.470 0.000 2.362 31 L HA 0.804 5.135 4.340 -0.015 0.000 0.275 31 L C -1.077 175.573 176.870 -0.367 0.000 0.998 31 L CA -0.081 54.358 54.840 -0.668 0.000 0.820 31 L CB 2.070 43.275 42.059 -1.424 0.000 1.270 31 L HN 0.486 nan 8.230 nan 0.000 0.415 32 V N 6.000 125.783 119.914 -0.218 0.000 2.417 32 V HA 0.479 4.590 4.120 -0.015 0.000 0.291 32 V C -0.606 175.460 176.094 -0.046 0.000 1.024 32 V CA -0.582 61.671 62.300 -0.078 0.000 0.861 32 V CB 1.483 33.340 31.823 0.058 0.000 0.985 32 V HN 0.495 nan 8.190 nan 0.000 0.436 33 L N 4.591 125.759 121.223 -0.092 0.000 2.287 33 L HA 0.628 4.958 4.340 -0.015 0.000 0.287 33 L C -0.167 176.633 176.870 -0.117 0.000 1.022 33 L CA -0.391 54.386 54.840 -0.106 0.000 0.814 33 L CB 1.319 43.290 42.059 -0.146 0.000 1.217 33 L HN 0.786 nan 8.230 nan 0.000 0.420 34 E N 2.707 122.788 120.200 -0.200 0.000 2.199 34 E HA 0.382 4.723 4.350 -0.015 0.000 0.265 34 E C 0.797 177.207 176.600 -0.318 0.000 0.882 34 E CA -0.602 55.592 56.400 -0.343 0.000 0.759 34 E CB 1.186 30.417 29.700 -0.782 0.000 1.148 34 E HN 0.493 nan 8.360 nan 0.000 0.412 35 R N 3.805 124.102 120.500 -0.337 0.000 2.115 35 R HA -0.043 4.287 4.340 -0.015 0.000 0.230 35 R C 0.522 176.559 176.300 -0.438 0.000 1.111 35 R CA 0.956 56.809 56.100 -0.410 0.000 0.976 35 R CB -0.276 29.682 30.300 -0.571 0.000 0.870 35 R HN 0.510 nan 8.270 nan 0.000 0.445 36 H N 0.785 119.736 119.070 -0.198 0.000 4.661 36 H HA 0.276 4.822 4.556 -0.017 0.000 0.141 36 H C 0.344 175.545 175.328 -0.211 0.000 1.436 36 H CA 0.837 56.791 56.048 -0.157 0.000 1.052 36 H CB -0.091 29.603 29.762 -0.113 0.000 1.383 36 H HN 0.200 nan 8.280 nan 0.000 0.422 37 T N -1.060 113.471 114.554 -0.039 0.000 2.930 37 T HA 0.489 4.830 4.350 -0.015 0.000 0.290 37 T C -0.290 174.221 174.700 -0.313 0.000 1.052 37 T CA -0.757 61.246 62.100 -0.161 0.000 1.017 37 T CB 1.125 69.979 68.868 -0.023 0.000 1.137 37 T HN -0.001 nan 8.240 nan 0.000 0.511 38 F N 1.234 121.051 119.950 -0.223 0.000 2.450 38 F HA 0.423 4.941 4.527 -0.014 0.000 0.339 38 F C 0.792 176.255 175.800 -0.563 0.000 1.146 38 F CA -0.475 57.204 58.000 -0.535 0.000 1.267 38 F CB -0.263 38.194 39.000 -0.905 0.000 1.178 38 F HN 0.688 nan 8.300 nan 0.000 0.585 39 F N -0.856 119.202 119.950 0.179 0.000 2.953 39 F HA -0.302 4.215 4.527 -0.015 0.000 0.292 39 F C 0.432 176.271 175.800 0.065 0.000 0.747 39 F CA -0.206 57.851 58.000 0.094 0.000 1.222 39 F CB -2.896 36.118 39.000 0.023 0.000 1.457 39 F HN 0.484 nan 8.300 nan 0.000 0.383 40 N N 0.367 119.152 118.700 0.141 0.000 2.444 40 N HA 0.344 5.075 4.740 -0.015 0.000 0.255 40 N C 0.416 175.992 175.510 0.111 0.000 1.255 40 N CA -0.156 52.951 53.050 0.095 0.000 0.933 40 N CB 0.560 39.071 38.487 0.040 0.000 1.143 40 N HN 0.228 nan 8.380 nan 0.000 0.453 41 E N -0.709 119.536 120.200 0.075 0.000 2.496 41 E HA 0.181 4.522 4.350 -0.015 0.000 0.200 41 E C -0.443 176.199 176.600 0.070 0.000 1.016 41 E CA -0.107 56.341 56.400 0.080 0.000 0.962 41 E CB -0.353 29.384 29.700 0.063 0.000 1.071 41 E HN 0.730 nan 8.360 nan 0.000 0.457 42 N N -1.264 117.471 118.700 0.059 0.000 2.236 42 N HA 0.146 4.877 4.740 -0.015 0.000 0.196 42 N C 0.703 176.296 175.510 0.139 0.000 1.114 42 N CA 0.139 53.226 53.050 0.061 0.000 0.859 42 N CB 1.164 39.625 38.487 -0.043 0.000 0.982 42 N HN 0.094 nan 8.380 nan 0.000 0.493 43 G N -0.320 108.578 108.800 0.164 0.000 3.194 43 G HA2 0.373 4.323 3.960 -0.015 0.000 0.160 43 G HA3 0.373 4.323 3.960 -0.015 0.000 0.160 43 G C 0.724 175.735 174.900 0.185 0.000 1.267 43 G CA -0.164 45.057 45.100 0.201 0.000 0.962 43 G HN 0.106 nan 8.290 nan 0.000 0.612 44 G N -1.148 107.776 108.800 0.206 0.000 3.042 44 G HA2 0.307 4.257 3.960 -0.015 0.000 0.212 44 G HA3 0.307 4.257 3.960 -0.015 0.000 0.212 44 G C 0.435 175.487 174.900 0.254 0.000 1.166 44 G CA 0.701 45.937 45.100 0.225 0.000 0.767 44 G HN 0.476 nan 8.290 nan 0.000 0.546 45 T N 1.479 116.177 114.554 0.241 0.000 3.327 45 T HA 0.389 4.730 4.350 -0.015 0.000 0.244 45 T C 0.456 175.257 174.700 0.169 0.000 1.074 45 T CA -0.356 61.891 62.100 0.246 0.000 1.156 45 T CB 0.361 69.429 68.868 0.333 0.000 1.087 45 T HN 0.272 nan 8.240 nan 0.000 0.575 46 S N 0.436 116.217 115.700 0.136 0.000 2.687 46 S HA 0.905 5.366 4.470 -0.015 0.000 0.283 46 S C 0.575 175.213 174.600 0.063 0.000 1.170 46 S CA -0.262 57.998 58.200 0.100 0.000 1.008 46 S CB 1.508 64.766 63.200 0.096 0.000 1.026 46 S HN 0.954 nan 8.310 nan 0.000 0.541 47 G N -0.169 108.658 108.800 0.045 0.000 2.663 47 G HA2 0.354 4.304 3.960 -0.015 0.000 0.686 47 G HA3 0.354 4.304 3.960 -0.015 0.000 0.686 47 G C 0.311 175.203 174.900 -0.012 0.000 1.288 47 G CA -0.229 44.882 45.100 0.017 0.000 0.836 47 G HN 1.626 nan 8.290 nan 0.000 0.584 48 A N -0.456 122.356 122.820 -0.013 0.000 2.115 48 A HA 0.557 4.868 4.320 -0.015 0.000 0.211 48 A C 0.934 178.530 177.584 0.021 0.000 1.169 48 A CA 2.040 54.101 52.037 0.040 0.000 0.787 48 A CB -0.092 18.990 19.000 0.137 0.000 0.858 48 A HN 1.550 nan 8.150 nan 0.000 0.474 49 E N -0.150 119.955 120.200 -0.159 0.000 2.367 49 E HA 0.657 4.998 4.350 -0.015 0.000 0.273 49 E C -1.358 174.991 176.600 -0.418 0.000 0.903 49 E CA -0.872 55.343 56.400 -0.307 0.000 0.764 49 E CB 1.526 30.846 29.700 -0.634 0.000 1.252 49 E HN 0.046 nan 8.360 nan 0.000 0.446 50 R N 0.529 120.854 120.500 -0.292 0.000 2.836 50 R HA 0.386 4.717 4.340 -0.015 0.000 0.269 50 R C -1.015 175.435 176.300 0.250 0.000 1.010 50 R CA -0.997 55.083 56.100 -0.034 0.000 0.930 50 R CB 1.037 31.231 30.300 -0.177 0.000 1.218 50 R HN 0.734 nan 8.270 nan 0.000 0.473 51 H N 1.004 120.154 119.070 0.133 0.000 2.489 51 H HA 0.249 4.796 4.556 -0.016 0.000 0.322 51 H C -0.932 174.333 175.328 -0.106 0.000 1.091 51 H CA -0.343 55.643 56.048 -0.102 0.000 1.291 51 H CB 0.838 30.055 29.762 -0.909 0.000 1.436 51 H HN 0.486 nan 8.280 nan 0.000 0.480 52 W N 8.859 129.788 121.300 -0.618 0.000 2.391 52 W HA 0.456 5.107 4.660 -0.016 0.000 0.311 52 W C -1.229 174.723 176.519 -0.946 0.000 1.087 52 W CA -0.917 56.052 57.345 -0.627 0.000 1.209 52 W CB 0.738 29.907 29.460 -0.486 0.000 1.273 52 W HN 0.838 nan 8.180 nan 0.000 0.482 53 R N 4.359 123.809 120.500 -1.751 0.000 2.707 53 R HA 0.457 4.787 4.340 -0.015 0.000 0.272 53 R C -0.431 174.998 176.300 -1.451 0.000 1.011 53 R CA -0.945 54.288 56.100 -1.444 0.000 0.893 53 R CB 1.663 31.367 30.300 -0.993 0.000 1.233 53 R HN 0.548 nan 8.270 nan 0.000 0.464 54 L N 0.163 120.808 121.223 -0.963 0.000 2.145 54 L HA 0.025 4.356 4.340 -0.015 0.000 0.201 54 L C 0.934 177.257 176.870 -0.912 0.000 1.075 54 L CA 0.331 54.773 54.840 -0.663 0.000 0.773 54 L CB -0.199 41.721 42.059 -0.232 0.000 0.936 54 L HN 0.704 nan 8.230 nan 0.000 0.451 55 Q N 0.560 119.760 119.800 -1.001 0.000 2.337 55 Q HA 0.035 4.366 4.340 -0.015 0.000 0.270 55 Q C -1.684 173.774 176.000 -0.904 0.000 1.002 55 Q CA 0.519 55.527 55.803 -1.325 0.000 0.888 55 Q CB 0.943 29.164 28.738 -0.861 0.000 1.222 55 Q HN 0.172 nan 8.270 nan 0.000 0.400 56 Y N 0.606 120.440 120.300 -0.775 0.000 2.534 56 Y HA 0.173 4.713 4.550 -0.017 0.000 0.345 56 Y C 0.988 176.970 175.900 0.136 0.000 1.031 56 Y CA -0.524 57.510 58.100 -0.111 0.000 1.022 56 Y CB 2.482 40.950 38.460 0.014 0.000 1.292 56 Y HN 0.669 nan 8.280 nan 0.000 0.459 57 T N 0.326 115.100 114.554 0.368 0.000 2.904 57 T HA -0.081 4.260 4.350 -0.015 0.000 0.267 57 T C 0.130 175.017 174.700 0.311 0.000 1.059 57 T CA 0.956 63.243 62.100 0.312 0.000 1.137 57 T CB -0.151 68.866 68.868 0.250 0.000 0.879 57 T HN 0.383 nan 8.240 nan 0.000 0.467 58 Q N 1.128 121.144 119.800 0.361 0.000 2.279 58 Q HA 0.310 4.641 4.340 -0.015 0.000 0.256 58 Q C 1.103 177.277 176.000 0.289 0.000 0.937 58 Q CA -0.113 55.854 55.803 0.273 0.000 0.933 58 Q CB 1.256 30.136 28.738 0.237 0.000 1.189 58 Q HN 0.369 nan 8.270 nan 0.000 0.417 59 E N 2.392 122.721 120.200 0.215 0.000 2.110 59 E HA -0.262 4.079 4.350 -0.015 0.000 0.193 59 E C 0.898 177.604 176.600 0.176 0.000 0.988 59 E CA 1.573 58.088 56.400 0.192 0.000 0.804 59 E CB 0.264 30.025 29.700 0.101 0.000 0.745 59 E HN 0.824 nan 8.360 nan 0.000 0.458 60 D N 0.758 121.237 120.400 0.132 0.000 2.144 60 D HA -0.221 4.410 4.640 -0.015 0.000 0.199 60 D C 2.076 178.428 176.300 0.086 0.000 0.984 60 D CA 1.014 55.072 54.000 0.097 0.000 0.834 60 D CB -0.535 40.307 40.800 0.070 0.000 0.955 60 D HN 0.365 nan 8.370 nan 0.000 0.465 61 L N -1.028 120.235 121.223 0.067 0.000 2.179 61 L HA 0.048 4.379 4.340 -0.015 0.000 0.208 61 L C 2.665 179.576 176.870 0.068 0.000 1.096 61 L CA 0.464 55.245 54.840 -0.097 0.000 0.779 61 L CB -0.461 41.339 42.059 -0.430 0.000 0.922 61 L HN -0.055 nan 8.230 nan 0.000 0.443 62 F N 0.858 120.854 119.950 0.078 0.000 2.186 62 F HA -0.193 4.325 4.527 -0.015 0.000 0.299 62 F C 2.752 178.622 175.800 0.117 0.000 1.090 62 F CA 0.965 59.055 58.000 0.150 0.000 1.307 62 F CB 0.096 39.185 39.000 0.149 0.000 1.019 62 F HN -0.066 nan 8.300 nan 0.000 0.489 63 R N 0.261 120.955 120.500 0.323 0.000 2.096 63 R HA -0.155 4.175 4.340 -0.015 0.000 0.235 63 R C 2.111 178.555 176.300 0.240 0.000 1.127 63 R CA 1.366 57.597 56.100 0.218 0.000 0.968 63 R CB -0.484 29.897 30.300 0.134 0.000 0.861 63 R HN 0.381 nan 8.270 nan 0.000 0.440 64 L N 0.340 121.690 121.223 0.212 0.000 2.093 64 L HA -0.143 4.188 4.340 -0.015 0.000 0.208 64 L C 2.712 179.817 176.870 0.391 0.000 1.085 64 L CA 1.644 56.609 54.840 0.208 0.000 0.755 64 L CB -0.850 41.202 42.059 -0.010 0.000 0.904 64 L HN 0.382 nan 8.230 nan 0.000 0.435 65 T N -1.997 112.818 114.554 0.435 0.000 2.821 65 T HA -0.155 4.186 4.350 -0.015 0.000 0.267 65 T C 1.851 176.807 174.700 0.427 0.000 1.046 65 T CA 0.893 63.219 62.100 0.377 0.000 1.139 65 T CB -0.545 68.334 68.868 0.017 0.000 0.871 65 T HN 0.217 nan 8.240 nan 0.000 0.454 66 L N 1.661 123.108 121.223 0.374 0.000 2.131 66 L HA -0.042 4.289 4.340 -0.015 0.000 0.210 66 L C 2.962 180.006 176.870 0.290 0.000 1.092 66 L CA 1.729 56.767 54.840 0.330 0.000 0.759 66 L CB -0.643 41.580 42.059 0.273 0.000 0.903 66 L HN 0.561 nan 8.230 nan 0.000 0.435 67 E N -1.483 118.887 120.200 0.283 0.000 2.478 67 E HA -0.045 4.295 4.350 -0.015 0.000 0.194 67 E C 1.469 178.209 176.600 0.232 0.000 1.045 67 E CA 0.786 57.342 56.400 0.260 0.000 0.868 67 E CB -0.120 29.774 29.700 0.324 0.000 0.885 67 E HN 0.320 nan 8.360 nan 0.000 0.505 68 T N 1.399 116.123 114.554 0.284 0.000 3.035 68 T HA -0.011 4.330 4.350 -0.015 0.000 0.259 68 T C 1.630 176.474 174.700 0.240 0.000 1.078 68 T CA 0.102 62.344 62.100 0.236 0.000 1.132 68 T CB -0.077 69.025 68.868 0.390 0.000 0.900 68 T HN 0.040 nan 8.240 nan 0.000 0.480 69 L N 3.203 124.624 121.223 0.329 0.000 2.013 69 L HA -0.053 4.277 4.340 -0.015 0.000 0.212 69 L C -0.742 176.191 176.870 0.106 0.000 1.073 69 L CA 2.150 57.094 54.840 0.175 0.000 0.753 69 L CB -1.303 40.922 42.059 0.277 0.000 0.890 69 L HN 0.133 nan 8.230 nan 0.000 0.432 70 P HA -0.156 nan 4.420 nan 0.000 0.221 70 P C 2.094 179.428 177.300 0.058 0.000 1.150 70 P CA 1.435 64.584 63.100 0.082 0.000 0.800 70 P CB -0.011 31.744 31.700 0.090 0.000 0.787 71 L N -2.605 118.638 121.223 0.033 0.000 2.109 71 L HA -0.043 4.288 4.340 -0.015 0.000 0.207 71 L C 2.737 179.560 176.870 -0.079 0.000 1.086 71 L CA 1.407 56.221 54.840 -0.044 0.000 0.760 71 L CB -0.963 41.019 42.059 -0.129 0.000 0.910 71 L HN -0.032 nan 8.230 nan 0.000 0.437 72 W N 0.373 121.592 121.300 -0.136 0.000 2.358 72 W HA -0.136 4.514 4.660 -0.016 0.000 0.303 72 W C 2.799 179.224 176.519 -0.156 0.000 1.208 72 W CA 0.288 57.508 57.345 -0.207 0.000 1.274 72 W CB -0.060 29.141 29.460 -0.431 0.000 1.138 72 W HN -0.037 nan 8.180 nan 0.000 0.515 73 R N 0.130 120.694 120.500 0.107 0.000 2.081 73 R HA -0.122 4.209 4.340 -0.015 0.000 0.235 73 R C 2.127 178.455 176.300 0.047 0.000 1.131 73 R CA 1.575 57.702 56.100 0.046 0.000 0.960 73 R CB -1.717 28.599 30.300 0.027 0.000 0.856 73 R HN 0.249 nan 8.270 nan 0.000 0.436 74 A N 1.258 124.111 122.820 0.054 0.000 1.902 74 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 74 A C 2.209 179.838 177.584 0.075 0.000 1.181 74 A CA 1.246 53.322 52.037 0.064 0.000 0.623 74 A CB -0.549 18.495 19.000 0.074 0.000 0.818 74 A HN 0.233 nan 8.150 nan 0.000 0.443 75 L N 0.180 121.445 121.223 0.071 0.000 2.046 75 L HA -0.136 4.195 4.340 -0.015 0.000 0.208 75 L C 2.082 178.948 176.870 -0.006 0.000 1.077 75 L CA 2.405 57.256 54.840 0.018 0.000 0.747 75 L CB -0.716 41.313 42.059 -0.050 0.000 0.896 75 L HN 0.522 nan 8.230 nan 0.000 0.432 76 E N -0.904 119.317 120.200 0.035 0.000 2.110 76 E HA -0.183 4.158 4.350 -0.015 0.000 0.193 76 E C 2.137 178.729 176.600 -0.014 0.000 0.988 76 E CA 1.375 57.778 56.400 0.004 0.000 0.804 76 E CB -0.099 29.598 29.700 -0.006 0.000 0.745 76 E HN 0.510 nan 8.360 nan 0.000 0.458 77 S N 0.192 115.893 115.700 0.001 0.000 2.387 77 S HA -0.044 4.416 4.470 -0.015 0.000 0.226 77 S C 1.786 176.383 174.600 -0.005 0.000 1.026 77 S CA 0.500 58.701 58.200 0.001 0.000 0.972 77 S CB 0.039 63.248 63.200 0.015 0.000 0.814 77 S HN 0.166 nan 8.310 nan 0.000 0.477 78 R N 1.021 121.517 120.500 -0.006 0.000 2.075 78 R HA -0.039 4.292 4.340 -0.015 0.000 0.232 78 R C 2.506 178.768 176.300 -0.064 0.000 1.126 78 R CA 1.504 57.590 56.100 -0.023 0.000 0.963 78 R CB -1.261 29.020 30.300 -0.031 0.000 0.858 78 R HN 0.660 nan 8.270 nan 0.000 0.435 79 C N -0.488 118.762 119.300 -0.084 0.000 2.791 79 C HA 0.317 4.767 4.460 -0.015 0.000 0.270 79 C C 0.291 175.246 174.990 -0.059 0.000 1.257 79 C CA -0.562 58.403 59.018 -0.089 0.000 1.699 79 C CB -0.635 27.035 27.740 -0.115 0.000 1.904 79 C HN 0.503 nan 8.230 nan 0.000 0.603 80 E N 0.314 120.489 120.200 -0.043 0.000 2.389 80 E HA -0.261 4.079 4.350 -0.015 0.000 0.243 80 E C 0.051 176.630 176.600 -0.036 0.000 1.154 80 E CA 0.763 57.144 56.400 -0.032 0.000 0.723 80 E CB -1.102 28.583 29.700 -0.026 0.000 1.261 80 E HN 0.893 nan 8.360 nan 0.000 0.390 81 R N 0.562 121.035 120.500 -0.046 0.000 2.564 81 R HA 0.380 4.710 4.340 -0.015 0.000 0.284 81 R C -1.011 175.245 176.300 -0.073 0.000 1.031 81 R CA -0.844 55.224 56.100 -0.053 0.000 0.904 81 R CB 1.190 31.449 30.300 -0.069 0.000 1.199 81 R HN -0.045 nan 8.270 nan 0.000 0.443 82 R N 3.999 124.444 120.500 -0.092 0.000 2.370 82 R HA 0.162 4.493 4.340 -0.015 0.000 0.309 82 R C 0.621 176.775 176.300 -0.244 0.000 1.059 82 R CA 0.122 56.109 56.100 -0.188 0.000 0.981 82 R CB 0.644 30.797 30.300 -0.245 0.000 0.972 82 R HN 0.570 nan 8.270 nan 0.000 0.437 83 L N 2.881 123.960 121.223 -0.240 0.000 2.515 83 L HA 0.214 4.545 4.340 -0.015 0.000 0.223 83 L C -0.001 176.669 176.870 -0.332 0.000 1.079 83 L CA 0.173 54.881 54.840 -0.220 0.000 0.857 83 L CB 0.333 42.359 42.059 -0.055 0.000 1.050 83 L HN 0.475 nan 8.230 nan 0.000 0.476 84 I N -0.775 119.520 120.570 -0.458 0.000 2.378 84 I HA 0.246 4.406 4.170 -0.015 0.000 0.291 84 I C -0.638 175.256 176.117 -0.372 0.000 0.992 84 I CA -0.559 60.486 61.300 -0.425 0.000 1.154 84 I CB 1.089 38.683 38.000 -0.676 0.000 1.315 84 I HN -0.058 nan 8.210 nan 0.000 0.448 85 H N 4.134 123.215 119.070 0.019 0.000 2.638 85 H HA 0.356 4.903 4.556 -0.016 0.000 0.317 85 H C -0.502 174.903 175.328 0.129 0.000 1.006 85 H CA -0.538 55.571 56.048 0.102 0.000 1.222 85 H CB 0.818 30.697 29.762 0.195 0.000 1.419 85 H HN 0.458 nan 8.280 nan 0.000 0.489 86 E N 3.743 124.049 120.200 0.177 0.000 1.842 86 E HA -0.010 4.330 4.350 -0.015 0.000 0.278 86 E C 0.581 177.310 176.600 0.215 0.000 1.171 86 E CA -0.112 56.403 56.400 0.192 0.000 1.127 86 E CB 0.021 29.808 29.700 0.144 0.000 1.100 86 E HN 0.570 nan 8.360 nan 0.000 0.456 87 I N -0.867 119.856 120.570 0.256 0.000 3.578 87 I HA 0.245 4.405 4.170 -0.015 0.000 0.295 87 I C 0.863 177.130 176.117 0.250 0.000 1.280 87 I CA -0.122 61.326 61.300 0.247 0.000 1.347 87 I CB -0.605 37.552 38.000 0.261 0.000 1.051 87 I HN 0.272 nan 8.210 nan 0.000 0.460 88 G N 0.216 109.170 108.800 0.257 0.000 2.650 88 G HA2 0.077 4.028 3.960 -0.015 0.000 0.686 88 G HA3 0.077 4.028 3.960 -0.015 0.000 0.686 88 G C -0.617 174.458 174.900 0.292 0.000 1.205 88 G CA -0.312 44.932 45.100 0.241 0.000 0.781 88 G HN 0.525 nan 8.290 nan 0.000 0.648 89 S N -0.181 115.667 115.700 0.246 0.000 2.669 89 S HA 0.617 5.078 4.470 -0.015 0.000 0.315 89 S C -0.398 174.292 174.600 0.150 0.000 1.106 89 S CA -0.579 57.794 58.200 0.287 0.000 1.107 89 S CB 0.893 64.206 63.200 0.188 0.000 0.990 89 S HN 1.650 nan 8.310 nan 0.000 0.471 90 L N 6.456 127.786 121.223 0.177 0.000 2.280 90 L HA 0.753 5.083 4.340 -0.015 0.000 0.287 90 L C -1.714 175.321 176.870 0.275 0.000 1.023 90 L CA -0.202 54.673 54.840 0.058 0.000 0.819 90 L CB 0.519 42.504 42.059 -0.122 0.000 1.212 90 L HN 0.682 nan 8.230 nan 0.000 0.420 91 W N 6.988 128.073 121.300 -0.358 0.000 2.532 91 W HA 0.604 5.256 4.660 -0.014 0.000 0.321 91 W C -0.753 175.528 176.519 -0.397 0.000 1.037 91 W CA -1.046 56.080 57.345 -0.365 0.000 1.220 91 W CB 1.499 30.446 29.460 -0.855 0.000 1.361 91 W HN 0.461 nan 8.180 nan 0.000 0.468 92 F N 0.859 120.731 119.950 -0.130 0.000 2.668 92 F HA 0.925 5.444 4.527 -0.014 0.000 0.309 92 F C 0.138 175.774 175.800 -0.274 0.000 1.117 92 F CA -0.767 57.062 58.000 -0.285 0.000 0.951 92 F CB 1.267 40.090 39.000 -0.295 0.000 1.323 92 F HN 0.717 nan 8.300 nan 0.000 0.451 93 G N 0.757 109.345 108.800 -0.353 0.000 2.233 93 G HA2 0.078 4.029 3.960 -0.015 0.000 0.162 93 G HA3 0.078 4.029 3.960 -0.015 0.000 0.162 93 G C -1.916 172.595 174.900 -0.650 0.000 1.327 93 G CA -0.365 44.146 45.100 -0.981 0.000 1.187 93 G HN 0.999 nan 8.290 nan 0.000 0.479 94 D N 1.618 121.727 120.400 -0.484 0.000 2.339 94 D HA 0.356 4.987 4.640 -0.015 0.000 0.256 94 D C 1.934 178.186 176.300 -0.079 0.000 1.214 94 D CA 0.734 54.669 54.000 -0.109 0.000 0.877 94 D CB 1.180 41.978 40.800 -0.002 0.000 1.111 94 D HN 0.627 nan 8.370 nan 0.000 0.478 95 T N 0.475 115.027 114.554 -0.003 0.000 3.118 95 T HA -0.042 4.298 4.350 -0.015 0.000 0.260 95 T C 0.742 175.454 174.700 0.020 0.000 1.139 95 T CA 0.522 62.629 62.100 0.012 0.000 1.085 95 T CB 0.280 69.252 68.868 0.172 0.000 0.934 95 T HN 0.295 nan 8.240 nan 0.000 0.518 96 D N 0.461 120.881 120.400 0.034 0.000 2.423 96 D HA 0.188 4.818 4.640 -0.015 0.000 0.208 96 D C 0.683 177.007 176.300 0.039 0.000 1.068 96 D CA -0.084 53.941 54.000 0.041 0.000 0.860 96 D CB 0.598 41.429 40.800 0.052 0.000 0.992 96 D HN 0.315 nan 8.370 nan 0.000 0.504 97 V N 1.993 121.932 119.914 0.042 0.000 2.673 97 V HA -0.005 4.106 4.120 -0.015 0.000 0.303 97 V C -0.062 176.073 176.094 0.068 0.000 1.046 97 V CA 0.074 62.405 62.300 0.053 0.000 1.126 97 V CB 1.179 33.035 31.823 0.056 0.000 0.934 97 V HN -0.210 nan 8.190 nan 0.000 0.487 98 V N 7.359 127.302 119.914 0.047 0.000 2.407 98 V HA 0.587 4.697 4.120 -0.015 0.000 0.278 98 V C 0.436 176.541 176.094 0.018 0.000 1.037 98 V CA 0.326 62.652 62.300 0.043 0.000 0.900 98 V CB 1.417 33.260 31.823 0.033 0.000 0.983 98 V HN 1.150 nan 8.190 nan 0.000 0.459 99 T N 0.794 115.349 114.554 0.002 0.000 2.831 99 T HA 0.328 4.668 4.350 -0.015 0.000 0.287 99 T C 0.718 175.372 174.700 -0.075 0.000 1.070 99 T CA -0.393 61.666 62.100 -0.068 0.000 1.010 99 T CB 1.419 70.177 68.868 -0.182 0.000 1.264 99 T HN 0.543 nan 8.240 nan 0.000 0.532 100 N N -0.351 118.314 118.700 -0.058 0.000 2.571 100 N HA -0.021 4.710 4.740 -0.015 0.000 0.189 100 N C 1.097 176.642 175.510 0.059 0.000 1.154 100 N CA 0.710 53.770 53.050 0.017 0.000 0.907 100 N CB -0.158 38.368 38.487 0.065 0.000 0.977 100 N HN 0.745 nan 8.380 nan 0.000 0.449 101 E N -0.263 119.779 120.200 -0.262 0.000 2.415 101 E HA 0.275 4.616 4.350 -0.015 0.000 0.197 101 E C 0.674 177.025 176.600 -0.416 0.000 1.007 101 E CA 0.359 56.395 56.400 -0.608 0.000 0.890 101 E CB 0.174 28.796 29.700 -1.796 0.000 0.891 101 E HN 0.402 nan 8.360 nan 0.000 0.496 102 G N -0.151 108.539 108.800 -0.184 0.000 2.306 102 G HA2 -0.136 3.814 3.960 -0.015 0.000 0.262 102 G HA3 -0.136 3.814 3.960 -0.015 0.000 0.262 102 G C -1.428 173.516 174.900 0.074 0.000 1.263 102 G CA -0.289 44.811 45.100 0.001 0.000 1.088 102 G HN 0.232 nan 8.290 nan 0.000 0.489 103 Q N -0.522 119.319 119.800 0.068 0.000 2.305 103 Q HA 0.593 4.924 4.340 -0.015 0.000 0.271 103 Q C 0.939 176.914 176.000 -0.040 0.000 1.046 103 Q CA -0.825 54.975 55.803 -0.005 0.000 0.798 103 Q CB 1.928 30.699 28.738 0.055 0.000 1.286 103 Q HN 0.542 nan 8.270 nan 0.000 0.435 104 I N 1.535 121.931 120.570 -0.290 0.000 2.127 104 I HA -0.316 3.845 4.170 -0.015 0.000 0.241 104 I C 2.251 178.504 176.117 0.227 0.000 1.075 104 I CA 1.918 63.192 61.300 -0.044 0.000 1.334 104 I CB -0.308 37.526 38.000 -0.277 0.000 1.040 104 I HN 0.750 nan 8.210 nan 0.000 0.405 105 S N 1.070 116.864 115.700 0.156 0.000 2.359 105 S HA -0.152 4.308 4.470 -0.015 0.000 0.224 105 S C 2.198 176.873 174.600 0.126 0.000 1.035 105 S CA 1.250 59.550 58.200 0.166 0.000 1.018 105 S CB -1.527 61.740 63.200 0.111 0.000 0.876 105 S HN 0.499 nan 8.310 nan 0.000 0.448 106 G N 1.085 109.954 108.800 0.115 0.000 2.432 106 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.219 106 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.219 106 G C 1.457 176.439 174.900 0.136 0.000 1.135 106 G CA 1.369 46.537 45.100 0.113 0.000 0.767 106 G HN 0.574 nan 8.290 nan 0.000 0.550 107 T N 1.443 116.104 114.554 0.178 0.000 2.857 107 T HA 0.129 4.470 4.350 -0.015 0.000 0.266 107 T C 2.824 177.513 174.700 -0.018 0.000 1.048 107 T CA 1.181 63.379 62.100 0.162 0.000 1.139 107 T CB -0.260 68.782 68.868 0.290 0.000 0.874 107 T HN 0.350 nan 8.240 nan 0.000 0.455 108 A N 1.559 124.340 122.820 -0.066 0.000 1.933 108 A HA 0.129 4.440 4.320 -0.015 0.000 0.218 108 A C 2.619 180.146 177.584 -0.095 0.000 1.175 108 A CA 1.798 53.661 52.037 -0.289 0.000 0.628 108 A CB -1.035 17.948 19.000 -0.030 0.000 0.814 108 A HN 0.500 nan 8.150 nan 0.000 0.444 109 A N -0.994 121.830 122.820 0.007 0.000 1.902 109 A HA 0.076 4.387 4.320 -0.015 0.000 0.217 109 A C 1.534 179.138 177.584 0.034 0.000 1.181 109 A CA 1.173 53.229 52.037 0.031 0.000 0.623 109 A CB -0.417 18.607 19.000 0.040 0.000 0.818 109 A HN 0.449 nan 8.150 nan 0.000 0.443 113 K N 1.193 121.579 120.400 -0.023 0.000 2.147 113 K HA 0.047 4.358 4.320 -0.015 0.000 0.205 113 K C 1.517 178.056 176.600 -0.102 0.000 1.049 113 K CA 1.024 57.277 56.287 -0.057 0.000 0.936 113 K CB 0.072 32.536 32.500 -0.060 0.000 0.722 113 K HN 0.090 nan 8.250 nan 0.000 0.446 114 L N 0.767 121.882 121.223 -0.180 0.000 2.653 114 L HA 0.145 4.476 4.340 -0.015 0.000 0.231 114 L C -0.031 176.770 176.870 -0.115 0.000 1.153 114 L CA -0.256 54.449 54.840 -0.225 0.000 0.933 114 L CB 0.370 42.111 42.059 -0.529 0.000 1.175 114 L HN 0.056 nan 8.230 nan 0.000 0.473 115 S N -0.010 115.660 115.700 -0.051 0.000 3.682 115 S HA -0.123 4.338 4.470 -0.015 0.000 0.354 115 S C 0.124 174.744 174.600 0.034 0.000 1.034 115 S CA 0.107 58.306 58.200 -0.001 0.000 1.084 115 S CB -1.462 61.736 63.200 -0.005 0.000 0.903 115 S HN 0.166 nan 8.310 nan 0.000 0.470 116 V N 2.602 122.559 119.914 0.071 0.000 2.407 116 V HA 0.345 4.456 4.120 -0.015 0.000 0.278 116 V C 0.966 177.169 176.094 0.183 0.000 1.037 116 V CA -0.849 61.537 62.300 0.143 0.000 0.900 116 V CB 1.366 33.339 31.823 0.249 0.000 0.983 116 V HN 0.614 nan 8.190 nan 0.000 0.459 117 R N 4.855 125.438 120.500 0.139 0.000 2.594 117 R HA 0.518 4.849 4.340 -0.015 0.000 0.272 117 R C -0.877 175.556 176.300 0.221 0.000 1.074 117 R CA -0.252 55.914 56.100 0.111 0.000 1.105 117 R CB 0.427 30.769 30.300 0.070 0.000 1.008 117 R HN 0.756 nan 8.270 nan 0.000 0.472 118 Y N -2.685 117.643 120.300 0.047 0.000 2.662 118 Y HA 0.394 4.936 4.550 -0.015 0.000 0.334 118 Y C -1.811 174.176 175.900 0.145 0.000 1.185 118 Y CA -1.380 56.765 58.100 0.075 0.000 1.074 118 Y CB 1.440 39.876 38.460 -0.039 0.000 1.330 118 Y HN 0.652 nan 8.280 nan 0.000 0.458 119 E N 2.602 123.022 120.200 0.366 0.000 2.158 119 E HA 0.100 4.441 4.350 -0.015 0.000 0.271 119 E C -1.518 175.362 176.600 0.466 0.000 0.911 119 E CA -0.772 55.805 56.400 0.294 0.000 0.767 119 E CB 1.834 31.675 29.700 0.235 0.000 1.120 119 E HN 0.662 nan 8.360 nan 0.000 0.405 120 W N 5.745 127.226 121.300 0.302 0.000 2.316 120 W HA 0.380 5.030 4.660 -0.016 0.000 0.321 120 W C -1.462 175.203 176.519 0.242 0.000 1.203 120 W CA -0.297 57.256 57.345 0.346 0.000 1.214 120 W CB 0.645 30.280 29.460 0.293 0.000 1.169 120 W HN 0.469 nan 8.180 nan 0.000 0.561 121 L N 6.183 127.180 121.223 -0.377 0.000 2.401 121 L HA 0.400 4.731 4.340 -0.015 0.000 0.266 121 L C 0.139 176.926 176.870 -0.139 0.000 0.991 121 L CA -1.122 53.647 54.840 -0.118 0.000 0.818 121 L CB 2.120 44.160 42.059 -0.033 0.000 1.321 121 L HN 0.222 nan 8.230 nan 0.000 0.413 122 K N 0.687 121.116 120.400 0.049 0.000 2.132 122 K HA 0.535 4.846 4.320 -0.015 0.000 0.241 122 K C 0.808 177.432 176.600 0.041 0.000 1.000 122 K CA -0.268 56.077 56.287 0.097 0.000 0.911 122 K CB 1.583 34.168 32.500 0.142 0.000 1.093 122 K HN 0.679 nan 8.250 nan 0.000 0.460 123 A N 0.651 123.510 122.820 0.064 0.000 1.903 123 A HA -0.237 4.074 4.320 -0.015 0.000 0.219 123 A C 2.207 179.789 177.584 -0.003 0.000 1.191 123 A CA 2.978 55.034 52.037 0.032 0.000 0.638 123 A CB -0.971 18.064 19.000 0.058 0.000 0.823 123 A HN 0.820 nan 8.150 nan 0.000 0.451 124 T N -0.732 113.828 114.554 0.011 0.000 2.788 124 T HA -0.162 4.178 4.350 -0.015 0.000 0.268 124 T C 1.451 176.139 174.700 -0.019 0.000 1.044 124 T CA 1.987 64.084 62.100 -0.004 0.000 1.139 124 T CB -0.639 68.233 68.868 0.005 0.000 0.867 124 T HN 0.534 nan 8.240 nan 0.000 0.454 125 D N 0.892 121.287 120.400 -0.008 0.000 2.117 125 D HA 0.010 4.641 4.640 -0.015 0.000 0.198 125 D C 2.084 178.357 176.300 -0.045 0.000 0.982 125 D CA 0.921 54.905 54.000 -0.027 0.000 0.828 125 D CB -0.460 40.347 40.800 0.011 0.000 0.967 125 D HN 0.474 nan 8.370 nan 0.000 0.464 126 I N 1.048 121.613 120.570 -0.008 0.000 2.226 126 I HA -0.228 3.933 4.170 -0.015 0.000 0.245 126 I C 2.236 178.403 176.117 0.083 0.000 1.100 126 I CA 1.211 62.546 61.300 0.058 0.000 1.374 126 I CB -0.223 37.632 38.000 -0.242 0.000 1.057 126 I HN -0.024 nan 8.210 nan 0.000 0.413 127 E N 0.309 120.510 120.200 0.001 0.000 2.072 127 E HA -0.212 4.128 4.350 -0.015 0.000 0.191 127 E C 2.303 178.877 176.600 -0.043 0.000 0.985 127 E CA 0.704 57.111 56.400 0.011 0.000 0.801 127 E CB -0.081 29.609 29.700 -0.016 0.000 0.750 127 E HN 0.350 nan 8.360 nan 0.000 0.452 128 R N 1.103 121.555 120.500 -0.080 0.000 2.062 128 R HA -0.075 4.256 4.340 -0.015 0.000 0.231 128 R C 2.241 178.426 176.300 -0.192 0.000 1.136 128 R CA 1.248 57.279 56.100 -0.115 0.000 0.948 128 R CB 0.063 30.302 30.300 -0.102 0.000 0.845 128 R HN 0.024 nan 8.270 nan 0.000 0.430 129 R N -0.970 119.331 120.500 -0.332 0.000 2.073 129 R HA -0.051 4.280 4.340 -0.015 0.000 0.229 129 R C 1.701 177.600 176.300 -0.667 0.000 1.120 129 R CA 1.358 57.087 56.100 -0.619 0.000 0.967 129 R CB -0.021 29.632 30.300 -1.079 0.000 0.862 129 R HN 0.234 nan 8.270 nan 0.000 0.436 130 F N -1.679 118.254 119.950 -0.029 0.000 2.720 130 F HA 0.360 4.878 4.527 -0.015 0.000 0.301 130 F C 1.459 177.108 175.800 -0.252 0.000 1.103 130 F CA 0.380 58.339 58.000 -0.069 0.000 1.291 130 F CB 0.796 39.834 39.000 0.065 0.000 1.086 130 F HN 0.187 nan 8.300 nan 0.000 0.592 131 G N -0.138 108.601 108.800 -0.102 0.000 2.176 131 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.232 131 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.232 131 G C 0.238 174.932 174.900 -0.342 0.000 0.986 131 G CA -0.599 44.358 45.100 -0.239 0.000 0.643 131 G HN 0.159 nan 8.290 nan 0.000 0.522 132 F N 1.271 121.107 119.950 -0.190 0.000 2.444 132 F HA 0.704 5.221 4.527 -0.016 0.000 0.331 132 F C 1.340 177.025 175.800 -0.192 0.000 1.167 132 F CA 0.057 57.909 58.000 -0.245 0.000 1.262 132 F CB 0.614 39.424 39.000 -0.316 0.000 1.196 132 F HN -0.058 nan 8.300 nan 0.000 0.583 133 R N -0.073 120.432 120.500 0.008 0.000 2.740 133 R HA 0.413 4.743 4.340 -0.015 0.000 0.273 133 R C 0.106 176.413 176.300 0.011 0.000 0.998 133 R CA -0.527 55.549 56.100 -0.040 0.000 0.900 133 R CB 1.508 31.739 30.300 -0.115 0.000 1.223 133 R HN 0.802 nan 8.270 nan 0.000 0.466 134 G N 1.302 110.092 108.800 -0.017 0.000 2.225 134 G HA2 -0.266 3.684 3.960 -0.015 0.000 0.267 134 G HA3 -0.266 3.684 3.960 -0.015 0.000 0.267 134 G C 0.002 174.911 174.900 0.015 0.000 1.024 134 G CA 0.295 45.398 45.100 0.004 0.000 0.784 134 G HN 0.331 nan 8.290 nan 0.000 0.507 135 L N 0.941 122.128 121.223 -0.059 0.000 2.397 135 L HA 0.335 4.666 4.340 -0.015 0.000 0.271 135 L C -1.213 175.496 176.870 -0.269 0.000 1.148 135 L CA -1.960 52.767 54.840 -0.188 0.000 0.825 135 L CB 0.450 42.471 42.059 -0.062 0.000 1.117 135 L HN -0.037 nan 8.230 nan 0.000 0.456 136 P HA -0.018 nan 4.420 nan 0.000 0.266 136 P C 0.251 177.417 177.300 -0.224 0.000 1.195 136 P CA -0.081 62.768 63.100 -0.417 0.000 0.768 136 P CB 0.545 31.854 31.700 -0.652 0.000 0.838 137 R N 2.660 123.105 120.500 -0.092 0.000 2.200 137 R HA -0.155 4.176 4.340 -0.015 0.000 0.234 137 R C 1.098 177.433 176.300 0.058 0.000 1.127 137 R CA 1.757 57.852 56.100 -0.009 0.000 0.989 137 R CB -0.139 30.161 30.300 0.001 0.000 0.869 137 R HN 0.533 nan 8.270 nan 0.000 0.459 138 D N -1.253 119.198 120.400 0.084 0.000 2.339 138 D HA -0.114 4.517 4.640 -0.015 0.000 0.217 138 D C -0.260 176.225 176.300 0.308 0.000 1.050 138 D CA -0.126 53.977 54.000 0.173 0.000 0.856 138 D CB -0.202 40.691 40.800 0.156 0.000 0.922 138 D HN 0.031 nan 8.370 nan 0.000 0.518 139 Y N 2.030 122.384 120.300 0.090 0.000 2.620 139 Y HA 0.226 4.766 4.550 -0.016 0.000 0.330 139 Y C 0.945 176.908 175.900 0.105 0.000 1.186 139 Y CA -0.522 57.645 58.100 0.112 0.000 1.467 139 Y CB 0.261 38.802 38.460 0.135 0.000 1.262 139 Y HN -0.012 nan 8.280 nan 0.000 0.550 140 E N 0.647 120.960 120.200 0.189 0.000 2.445 140 E HA 0.813 5.154 4.350 -0.015 0.000 0.273 140 E C -0.328 176.162 176.600 -0.183 0.000 0.961 140 E CA -0.949 55.490 56.400 0.065 0.000 0.807 140 E CB 2.663 32.554 29.700 0.318 0.000 1.362 140 E HN 0.689 nan 8.360 nan 0.000 0.453 141 G N 0.019 108.438 108.800 -0.635 0.000 2.428 141 G HA2 0.513 4.463 3.960 -0.015 0.000 0.305 141 G HA3 0.513 4.463 3.960 -0.015 0.000 0.305 141 G C -1.980 172.354 174.900 -0.943 0.000 1.260 141 G CA -0.609 44.046 45.100 -0.742 0.000 0.853 141 G HN 0.408 nan 8.290 nan 0.000 0.480 142 F N -1.700 117.999 119.950 -0.418 0.000 2.645 142 F HA 0.874 5.392 4.527 -0.016 0.000 0.310 142 F C -1.574 174.211 175.800 -0.024 0.000 1.102 142 F CA -1.680 56.201 58.000 -0.200 0.000 0.952 142 F CB 1.859 40.804 39.000 -0.092 0.000 1.326 142 F HN 0.590 nan 8.300 nan 0.000 0.456 143 L N 2.734 124.187 121.223 0.384 0.000 2.325 143 L HA 0.530 4.861 4.340 -0.015 0.000 0.281 143 L C -1.024 176.072 176.870 0.376 0.000 1.004 143 L CA -0.328 54.689 54.840 0.295 0.000 0.823 143 L CB 1.565 43.791 42.059 0.280 0.000 1.236 143 L HN 0.760 nan 8.230 nan 0.000 0.415 144 Q N 7.078 127.059 119.800 0.302 0.000 2.372 144 Q HA 0.393 4.724 4.340 -0.015 0.000 0.259 144 Q C -2.174 173.926 176.000 0.167 0.000 0.993 144 Q CA -2.161 53.767 55.803 0.208 0.000 0.854 144 Q CB 2.040 30.826 28.738 0.080 0.000 1.231 144 Q HN 0.503 nan 8.270 nan 0.000 0.462 145 P HA -0.080 nan 4.420 nan 0.000 0.226 145 P C -0.059 177.334 177.300 0.154 0.000 1.153 145 P CA 0.876 64.075 63.100 0.166 0.000 0.777 145 P CB 0.586 32.379 31.700 0.155 0.000 0.794 146 D N -0.231 120.252 120.400 0.138 0.000 2.339 146 D HA 0.094 4.725 4.640 -0.015 0.000 0.217 146 D C 1.377 177.789 176.300 0.187 0.000 1.050 146 D CA 0.239 54.335 54.000 0.159 0.000 0.856 146 D CB 0.254 41.151 40.800 0.162 0.000 0.922 146 D HN 0.170 nan 8.370 nan 0.000 0.518 147 G N -0.241 108.624 108.800 0.108 0.000 2.562 147 G HA2 0.526 4.477 3.960 -0.015 0.000 0.275 147 G HA3 0.526 4.477 3.960 -0.015 0.000 0.275 147 G C 0.302 175.339 174.900 0.229 0.000 1.196 147 G CA 0.183 45.303 45.100 0.033 0.000 0.908 147 G HN 0.254 nan 8.290 nan 0.000 0.524 148 G N -1.702 107.246 108.800 0.246 0.000 2.393 148 G HA2 0.498 4.449 3.960 -0.015 0.000 0.264 148 G HA3 0.498 4.449 3.960 -0.015 0.000 0.264 148 G C -1.059 174.100 174.900 0.431 0.000 1.221 148 G CA -0.189 45.129 45.100 0.363 0.000 0.912 148 G HN 0.792 nan 8.290 nan 0.000 0.483 149 T N 1.294 116.088 114.554 0.401 0.000 2.855 149 T HA 0.619 4.960 4.350 -0.015 0.000 0.281 149 T C -0.373 174.497 174.700 0.283 0.000 1.007 149 T CA -0.314 62.032 62.100 0.409 0.000 1.009 149 T CB 1.361 70.465 68.868 0.394 0.000 0.983 149 T HN 0.390 nan 8.240 nan 0.000 0.455 150 I N 2.753 123.409 120.570 0.142 0.000 2.359 150 I HA 0.248 4.409 4.170 -0.015 0.000 0.294 150 I C 0.322 176.374 176.117 -0.108 0.000 0.987 150 I CA -0.912 60.359 61.300 -0.048 0.000 1.225 150 I CB 1.379 39.334 38.000 -0.075 0.000 1.366 150 I HN 0.631 nan 8.210 nan 0.000 0.466 151 D N 6.384 126.578 120.400 -0.345 0.000 2.383 151 D HA 0.086 4.717 4.640 -0.015 0.000 0.245 151 D C 1.015 177.082 176.300 -0.389 0.000 1.263 151 D CA 0.004 53.486 54.000 -0.864 0.000 0.936 151 D CB 1.082 41.196 40.800 -1.143 0.000 1.053 151 D HN 0.276 nan 8.370 nan 0.000 0.507 152 V N 5.537 125.259 119.914 -0.320 0.000 2.261 152 V HA -0.224 3.887 4.120 -0.015 0.000 0.246 152 V C 2.515 178.585 176.094 -0.041 0.000 1.047 152 V CA 1.594 63.753 62.300 -0.236 0.000 1.015 152 V CB -0.343 31.258 31.823 -0.370 0.000 0.642 152 V HN 0.568 nan 8.190 nan 0.000 0.446 153 R N 0.095 120.519 120.500 -0.127 0.000 2.115 153 R HA -0.063 4.267 4.340 -0.015 0.000 0.230 153 R C 2.431 178.633 176.300 -0.164 0.000 1.111 153 R CA 1.282 57.312 56.100 -0.116 0.000 0.976 153 R CB -0.731 29.490 30.300 -0.132 0.000 0.870 153 R HN 0.593 nan 8.270 nan 0.000 0.445 154 G N 0.199 108.857 108.800 -0.237 0.000 2.408 154 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.217 154 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.217 154 G C 1.328 176.178 174.900 -0.082 0.000 1.150 154 G CA 0.969 45.943 45.100 -0.210 0.000 0.776 154 G HN 0.213 nan 8.290 nan 0.000 0.542 155 T N 1.343 115.910 114.554 0.023 0.000 2.777 155 T HA 0.000 4.341 4.350 -0.015 0.000 0.266 155 T C 2.440 177.223 174.700 0.138 0.000 1.040 155 T CA 0.764 62.957 62.100 0.155 0.000 1.141 155 T CB -0.188 68.936 68.868 0.427 0.000 0.868 155 T HN 0.138 nan 8.240 nan 0.000 0.444 156 L N 0.833 122.175 121.223 0.199 0.000 2.046 156 L HA -0.103 4.228 4.340 -0.015 0.000 0.208 156 L C 3.049 180.081 176.870 0.271 0.000 1.077 156 L CA 1.287 56.302 54.840 0.291 0.000 0.747 156 L CB -0.673 41.635 42.059 0.415 0.000 0.896 156 L HN 0.239 nan 8.230 nan 0.000 0.432 157 A N -0.071 122.752 122.820 0.005 0.000 1.933 157 A HA -0.180 4.130 4.320 -0.015 0.000 0.218 157 A C 2.520 180.124 177.584 0.034 0.000 1.175 157 A CA 1.770 53.759 52.037 -0.081 0.000 0.628 157 A CB -0.683 18.173 19.000 -0.241 0.000 0.814 157 A HN 0.418 nan 8.150 nan 0.000 0.444 158 A N -0.267 122.537 122.820 -0.027 0.000 1.898 158 A HA -0.010 4.301 4.320 -0.015 0.000 0.216 158 A C 2.171 179.649 177.584 -0.177 0.000 1.181 158 A CA 1.477 53.450 52.037 -0.108 0.000 0.620 158 A CB -0.571 18.347 19.000 -0.137 0.000 0.819 158 A HN 0.469 nan 8.150 nan 0.000 0.442 159 L N -2.224 118.934 121.223 -0.108 0.000 2.056 159 L HA -0.110 4.221 4.340 -0.015 0.000 0.207 159 L C 2.475 179.306 176.870 -0.066 0.000 1.078 159 L CA 1.483 56.223 54.840 -0.167 0.000 0.749 159 L CB -0.580 41.463 42.059 -0.027 0.000 0.901 159 L HN 0.499 nan 8.230 nan 0.000 0.433 160 F N 1.000 120.926 119.950 -0.041 0.000 2.069 160 F HA -0.275 4.242 4.527 -0.016 0.000 0.298 160 F C 2.513 178.250 175.800 -0.104 0.000 1.113 160 F CA 2.252 60.217 58.000 -0.058 0.000 1.214 160 F CB -0.372 38.724 39.000 0.159 0.000 0.978 160 F HN -0.058 nan 8.300 nan 0.000 0.474 161 T N 1.589 116.231 114.554 0.146 0.000 2.684 161 T HA -0.203 4.138 4.350 -0.015 0.000 0.267 161 T C 2.115 176.717 174.700 -0.163 0.000 1.036 161 T CA 1.848 63.951 62.100 0.006 0.000 1.148 161 T CB -0.609 68.272 68.868 0.021 0.000 0.863 161 T HN 0.240 nan 8.240 nan 0.000 0.436 162 L N 0.644 121.697 121.223 -0.283 0.000 2.046 162 L HA -0.098 4.232 4.340 -0.015 0.000 0.208 162 L C 3.053 179.785 176.870 -0.230 0.000 1.077 162 L CA 1.246 55.837 54.840 -0.414 0.000 0.747 162 L CB -0.680 40.730 42.059 -1.083 0.000 0.896 162 L HN 0.253 nan 8.230 nan 0.000 0.432 163 A N -0.715 121.977 122.820 -0.214 0.000 1.877 163 A HA -0.260 4.051 4.320 -0.015 0.000 0.216 163 A C 2.233 179.725 177.584 -0.154 0.000 1.186 163 A CA 1.607 53.603 52.037 -0.068 0.000 0.620 163 A CB -0.528 18.392 19.000 -0.132 0.000 0.822 163 A HN 0.448 nan 8.150 nan 0.000 0.443 164 Q N -0.979 118.629 119.800 -0.320 0.000 2.124 164 Q HA -0.121 4.209 4.340 -0.015 0.000 0.202 164 Q C 2.391 178.308 176.000 -0.138 0.000 0.977 164 Q CA 1.279 56.907 55.803 -0.292 0.000 0.850 164 Q CB -0.325 28.158 28.738 -0.424 0.000 0.901 164 Q HN 0.693 nan 8.270 nan 0.000 0.429 165 A N 0.631 123.389 122.820 -0.104 0.000 1.969 165 A HA -0.046 4.265 4.320 -0.015 0.000 0.218 165 A C 2.075 179.655 177.584 -0.007 0.000 1.169 165 A CA 1.430 53.440 52.037 -0.045 0.000 0.635 165 A CB -0.378 18.599 19.000 -0.039 0.000 0.810 165 A HN 0.374 nan 8.150 nan 0.000 0.445 166 A N -1.956 120.878 122.820 0.023 0.000 2.238 166 A HA 0.416 4.727 4.320 -0.015 0.000 0.208 166 A C 1.695 179.292 177.584 0.021 0.000 1.177 166 A CA 1.202 53.274 52.037 0.059 0.000 0.804 166 A CB -0.749 18.344 19.000 0.155 0.000 0.823 166 A HN 1.826 nan 8.150 nan 0.000 0.482 167 G N -2.165 106.630 108.800 -0.008 0.000 2.144 167 G HA2 0.140 4.090 3.960 -0.015 0.000 0.218 167 G HA3 0.140 4.090 3.960 -0.015 0.000 0.218 167 G C 0.387 175.280 174.900 -0.011 0.000 0.988 167 G CA 0.147 45.242 45.100 -0.010 0.000 0.659 167 G HN 1.506 nan 8.290 nan 0.000 0.522 168 A N 0.130 122.927 122.820 -0.039 0.000 2.407 168 A HA 0.656 4.966 4.320 -0.015 0.000 0.248 168 A C 0.702 178.231 177.584 -0.091 0.000 1.082 168 A CA 1.117 53.121 52.037 -0.056 0.000 0.785 168 A CB 0.388 19.336 19.000 -0.086 0.000 1.020 168 A HN 0.773 nan 8.150 nan 0.000 0.489 169 T N 3.201 117.708 114.554 -0.078 0.000 2.733 169 T HA 0.476 4.817 4.350 -0.015 0.000 0.294 169 T C -0.265 174.357 174.700 -0.131 0.000 0.956 169 T CA 0.077 62.131 62.100 -0.077 0.000 0.987 169 T CB -0.107 68.754 68.868 -0.011 0.000 0.920 169 T HN 0.407 nan 8.240 nan 0.000 0.470 170 L N 4.259 125.399 121.223 -0.139 0.000 2.276 170 L HA 0.567 4.898 4.340 -0.015 0.000 0.286 170 L C 0.410 177.359 176.870 0.132 0.000 1.024 170 L CA -0.685 54.094 54.840 -0.101 0.000 0.826 170 L CB 1.132 42.873 42.059 -0.529 0.000 1.211 170 L HN 0.381 nan 8.230 nan 0.000 0.422 171 R N 2.823 123.460 120.500 0.227 0.000 2.409 171 R HA 0.726 5.057 4.340 -0.015 0.000 0.313 171 R C -0.614 175.780 176.300 0.157 0.000 0.953 171 R CA -0.236 55.975 56.100 0.185 0.000 0.849 171 R CB 1.643 31.976 30.300 0.055 0.000 1.171 171 R HN 0.751 nan 8.270 nan 0.000 0.458 172 A N 1.900 124.808 122.820 0.146 0.000 2.256 172 A HA 0.629 4.940 4.320 -0.015 0.000 0.318 172 A C 0.723 178.269 177.584 -0.064 0.000 1.103 172 A CA -0.088 51.877 52.037 -0.120 0.000 0.860 172 A CB 0.806 19.712 19.000 -0.156 0.000 1.182 172 A HN 0.996 nan 8.150 nan 0.000 0.501 173 G N -0.855 107.878 108.800 -0.112 0.000 2.198 173 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.260 173 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.260 173 G C -0.105 174.761 174.900 -0.056 0.000 1.025 173 G CA 0.807 45.870 45.100 -0.062 0.000 0.769 173 G HN 1.088 nan 8.290 nan 0.000 0.507 174 E N 0.179 120.327 120.200 -0.086 0.000 2.283 174 E HA 0.531 4.871 4.350 -0.015 0.000 0.258 174 E C -0.114 176.431 176.600 -0.091 0.000 0.893 174 E CA -0.229 56.141 56.400 -0.051 0.000 0.798 174 E CB 1.112 30.814 29.700 0.004 0.000 1.242 174 E HN 0.279 nan 8.360 nan 0.000 0.414 175 T N 2.171 116.670 114.554 -0.091 0.000 2.795 175 T HA 0.346 4.687 4.350 -0.015 0.000 0.282 175 T C -0.236 174.431 174.700 -0.054 0.000 0.980 175 T CA -0.567 61.463 62.100 -0.117 0.000 1.012 175 T CB 0.932 69.695 68.868 -0.174 0.000 0.936 175 T HN 0.177 nan 8.240 nan 0.000 0.457 176 V N 6.046 125.930 119.914 -0.051 0.000 2.479 176 V HA 0.215 4.325 4.120 -0.015 0.000 0.281 176 V C 1.787 177.879 176.094 -0.004 0.000 1.031 176 V CA 0.561 62.857 62.300 -0.006 0.000 1.038 176 V CB 0.698 32.517 31.823 -0.008 0.000 0.981 176 V HN 1.170 nan 8.190 nan 0.000 0.478 177 T N 0.933 115.495 114.554 0.014 0.000 3.015 177 T HA 0.248 4.588 4.350 -0.015 0.000 0.250 177 T C 0.374 175.089 174.700 0.025 0.000 1.057 177 T CA 0.071 62.180 62.100 0.016 0.000 1.066 177 T CB 0.490 69.366 68.868 0.012 0.000 0.959 177 T HN 0.634 nan 8.240 nan 0.000 0.488 178 E N -0.067 120.151 120.200 0.030 0.000 2.352 178 E HA 0.592 4.933 4.350 -0.015 0.000 0.280 178 E C -2.082 174.540 176.600 0.036 0.000 0.930 178 E CA -0.850 55.568 56.400 0.031 0.000 0.765 178 E CB 1.878 31.593 29.700 0.025 0.000 1.219 178 E HN 0.230 nan 8.360 nan 0.000 0.434 179 L N 3.132 124.375 121.223 0.033 0.000 2.385 179 L HA 0.621 4.952 4.340 -0.015 0.000 0.273 179 L C -1.150 175.739 176.870 0.031 0.000 0.990 179 L CA -1.067 53.793 54.840 0.034 0.000 0.821 179 L CB 2.147 44.224 42.059 0.031 0.000 1.279 179 L HN 0.328 nan 8.230 nan 0.000 0.412 180 V N 3.463 123.396 119.914 0.031 0.000 2.439 180 V HA 0.323 4.433 4.120 -0.015 0.000 0.277 180 V C -2.254 173.855 176.094 0.025 0.000 1.008 180 V CA -1.206 61.112 62.300 0.030 0.000 0.846 180 V CB 1.475 33.313 31.823 0.025 0.000 1.031 180 V HN 0.555 nan 8.190 nan 0.000 0.441 181 P HA 0.531 nan 4.420 nan 0.000 0.277 181 P C -1.261 176.025 177.300 -0.024 0.000 1.240 181 P CA 0.082 63.193 63.100 0.019 0.000 0.798 181 P CB 1.962 33.699 31.700 0.061 0.000 0.979 182 D N -0.207 120.073 120.400 -0.200 0.000 2.798 182 D HA 0.438 5.069 4.640 -0.015 0.000 0.308 182 D C 0.837 176.671 176.300 -0.777 0.000 1.187 182 D CA -0.889 52.807 54.000 -0.507 0.000 1.033 182 D CB -0.156 40.511 40.800 -0.223 0.000 1.445 182 D HN 0.151 nan 8.370 nan 0.000 0.550 183 A N -0.747 121.634 122.820 -0.732 0.000 2.067 183 A HA -0.061 4.250 4.320 -0.015 0.000 0.219 183 A C 1.085 178.559 177.584 -0.184 0.000 1.158 183 A CA 1.342 53.142 52.037 -0.395 0.000 0.661 183 A CB -0.554 18.352 19.000 -0.158 0.000 0.801 183 A HN 0.535 nan 8.150 nan 0.000 0.452 184 D N -1.487 118.820 120.400 -0.155 0.000 2.369 184 D HA 0.364 4.994 4.640 -0.015 0.000 0.211 184 D C 0.970 177.232 176.300 -0.065 0.000 1.077 184 D CA 1.160 55.110 54.000 -0.083 0.000 0.842 184 D CB 0.870 41.634 40.800 -0.060 0.000 0.947 184 D HN 0.501 nan 8.370 nan 0.000 0.509 185 G N -0.325 108.426 108.800 -0.081 0.000 2.356 185 G HA2 0.172 4.123 3.960 -0.015 0.000 0.266 185 G HA3 0.172 4.123 3.960 -0.015 0.000 0.266 185 G C -1.802 173.075 174.900 -0.039 0.000 1.312 185 G CA -0.579 44.495 45.100 -0.043 0.000 0.922 185 G HN -0.016 nan 8.290 nan 0.000 0.480 186 V N 0.384 120.296 119.914 -0.004 0.000 2.638 186 V HA 0.684 4.795 4.120 -0.015 0.000 0.306 186 V C 0.018 176.132 176.094 0.034 0.000 1.052 186 V CA -0.711 61.595 62.300 0.010 0.000 0.885 186 V CB 1.715 33.549 31.823 0.018 0.000 0.999 186 V HN 0.844 nan 8.190 nan 0.000 0.424 187 S N 3.010 118.729 115.700 0.032 0.000 2.475 187 S HA 0.600 5.060 4.470 -0.015 0.000 0.281 187 S C -0.268 174.372 174.600 0.066 0.000 1.198 187 S CA -0.427 57.802 58.200 0.049 0.000 1.063 187 S CB 1.342 64.559 63.200 0.028 0.000 0.972 187 S HN 0.499 nan 8.310 nan 0.000 0.486 188 V N 4.170 124.150 119.914 0.111 0.000 2.409 188 V HA 0.431 4.541 4.120 -0.015 0.000 0.291 188 V C 0.091 176.274 176.094 0.148 0.000 1.020 188 V CA -0.604 61.776 62.300 0.133 0.000 0.848 188 V CB 1.739 33.667 31.823 0.175 0.000 0.990 188 V HN 0.846 nan 8.190 nan 0.000 0.430 189 T N 3.763 118.373 114.554 0.093 0.000 2.824 189 T HA 0.681 5.022 4.350 -0.015 0.000 0.280 189 T C 0.193 174.938 174.700 0.075 0.000 0.995 189 T CA -0.424 61.713 62.100 0.062 0.000 1.009 189 T CB 1.657 70.542 68.868 0.028 0.000 0.955 189 T HN 0.920 nan 8.240 nan 0.000 0.452 190 T N -1.538 113.059 114.554 0.073 0.000 2.858 190 T HA 0.433 4.773 4.350 -0.015 0.000 0.285 190 T C 0.311 175.028 174.700 0.029 0.000 1.052 190 T CA -0.834 61.307 62.100 0.069 0.000 1.009 190 T CB 1.301 70.254 68.868 0.142 0.000 1.241 190 T HN 0.412 nan 8.240 nan 0.000 0.542 191 D N -0.691 119.719 120.400 0.017 0.000 2.363 191 D HA 0.057 4.688 4.640 -0.015 0.000 0.226 191 D C 1.554 177.858 176.300 0.007 0.000 1.020 191 D CA 0.158 54.160 54.000 0.004 0.000 0.892 191 D CB 0.098 40.895 40.800 -0.005 0.000 0.900 191 D HN 0.277 nan 8.370 nan 0.000 0.531 192 R N -0.306 120.206 120.500 0.020 0.000 2.316 192 R HA 0.475 4.806 4.340 -0.015 0.000 0.201 192 R C 1.035 177.324 176.300 -0.019 0.000 0.888 192 R CA 0.694 56.804 56.100 0.017 0.000 1.041 192 R CB 1.277 31.608 30.300 0.051 0.000 1.115 192 R HN 0.298 nan 8.270 nan 0.000 0.559 193 G N -0.705 108.064 108.800 -0.052 0.000 2.364 193 G HA2 0.126 4.077 3.960 -0.015 0.000 0.286 193 G HA3 0.126 4.077 3.960 -0.015 0.000 0.286 193 G C -1.489 173.256 174.900 -0.258 0.000 1.241 193 G CA -0.046 44.951 45.100 -0.172 0.000 0.887 193 G HN -0.040 nan 8.290 nan 0.000 0.484 194 T N -1.020 113.262 114.554 -0.454 0.000 2.900 194 T HA 0.771 5.112 4.350 -0.015 0.000 0.295 194 T C -1.837 172.501 174.700 -0.603 0.000 1.044 194 T CA -0.452 61.431 62.100 -0.362 0.000 0.995 194 T CB 1.283 70.055 68.868 -0.160 0.000 1.072 194 T HN 0.554 nan 8.240 nan 0.000 0.473 195 Y N 1.303 121.632 120.300 0.049 0.000 2.588 195 Y HA 0.738 5.279 4.550 -0.016 0.000 0.343 195 Y C 0.183 176.121 175.900 0.064 0.000 1.065 195 Y CA -1.374 56.775 58.100 0.081 0.000 1.038 195 Y CB 1.528 40.058 38.460 0.116 0.000 1.297 195 Y HN 0.317 nan 8.280 nan 0.000 0.467 196 R N 1.352 122.000 120.500 0.248 0.000 2.562 196 R HA 0.886 5.217 4.340 -0.015 0.000 0.298 196 R C -1.186 175.214 176.300 0.166 0.000 0.961 196 R CA -1.040 55.146 56.100 0.144 0.000 0.881 196 R CB 1.823 32.169 30.300 0.077 0.000 1.159 196 R HN 0.849 nan 8.270 nan 0.000 0.450 197 A N 0.645 123.532 122.820 0.112 0.000 2.414 197 A HA 0.582 4.893 4.320 -0.015 0.000 0.306 197 A C 0.893 178.506 177.584 0.049 0.000 1.054 197 A CA -0.234 51.863 52.037 0.099 0.000 0.724 197 A CB 1.653 20.698 19.000 0.075 0.000 1.267 197 A HN 0.680 nan 8.150 nan 0.000 0.418 198 G N 0.564 109.387 108.800 0.038 0.000 2.404 198 G HA2 0.123 4.073 3.960 -0.015 0.000 0.215 198 G HA3 0.123 4.073 3.960 -0.015 0.000 0.215 198 G C 0.614 175.511 174.900 -0.005 0.000 1.174 198 G CA 0.943 46.047 45.100 0.007 0.000 0.780 198 G HN 0.666 nan 8.290 nan 0.000 0.537 199 K N -1.308 119.089 120.400 -0.004 0.000 2.536 199 K HA 0.577 4.887 4.320 -0.015 0.000 0.269 199 K C -1.820 174.777 176.600 -0.006 0.000 0.965 199 K CA -0.715 55.566 56.287 -0.010 0.000 0.860 199 K CB 3.124 35.608 32.500 -0.027 0.000 1.423 199 K HN -0.082 nan 8.250 nan 0.000 0.438 200 V N 1.744 121.655 119.914 -0.005 0.000 2.680 200 V HA 0.394 4.505 4.120 -0.015 0.000 0.309 200 V C -0.773 175.317 176.094 -0.007 0.000 1.052 200 V CA -0.874 61.421 62.300 -0.007 0.000 0.908 200 V CB 2.072 33.895 31.823 0.001 0.000 1.001 200 V HN 0.450 nan 8.190 nan 0.000 0.431 201 V N 5.843 125.752 119.914 -0.009 0.000 2.370 201 V HA 0.444 4.554 4.120 -0.015 0.000 0.283 201 V C -0.522 175.582 176.094 0.016 0.000 1.023 201 V CA -0.548 61.755 62.300 0.005 0.000 0.857 201 V CB 1.507 33.334 31.823 0.007 0.000 0.985 201 V HN 0.583 nan 8.190 nan 0.000 0.443 202 L N 4.765 126.004 121.223 0.026 0.000 2.257 202 L HA 0.695 5.026 4.340 -0.015 0.000 0.290 202 L C 0.549 177.455 176.870 0.061 0.000 1.044 202 L CA 0.324 55.183 54.840 0.032 0.000 0.810 202 L CB 1.424 43.496 42.059 0.021 0.000 1.193 202 L HN 0.759 nan 8.230 nan 0.000 0.425 203 A N 2.366 125.233 122.820 0.079 0.000 3.308 203 A HA 0.379 4.690 4.320 -0.015 0.000 0.275 203 A C 0.448 178.102 177.584 0.118 0.000 0.950 203 A CA -0.422 51.700 52.037 0.142 0.000 0.987 203 A CB -0.191 18.912 19.000 0.171 0.000 1.146 203 A HN 0.806 nan 8.150 nan 0.000 0.488 204 C N -1.594 117.755 119.300 0.082 0.000 2.563 204 C HA 0.609 5.060 4.460 -0.015 0.000 0.307 204 C C 1.694 176.767 174.990 0.139 0.000 1.371 204 C CA -0.400 58.679 59.018 0.101 0.000 1.772 204 C CB -1.475 26.317 27.740 0.086 0.000 2.283 204 C HN 1.546 nan 8.230 nan 0.000 0.570 205 G N 3.212 112.058 108.800 0.077 0.000 2.651 205 G HA2 -0.311 3.639 3.960 -0.015 0.000 0.315 205 G HA3 -0.311 3.639 3.960 -0.015 0.000 0.315 205 G C -0.699 174.133 174.900 -0.114 0.000 1.258 205 G CA 0.834 45.943 45.100 0.016 0.000 1.002 205 G HN 0.358 nan 8.290 nan 0.000 0.551 206 P HA -0.007 nan 4.420 nan 0.000 0.234 206 P C 0.707 177.833 177.300 -0.289 0.000 1.167 206 P CA 1.557 64.507 63.100 -0.251 0.000 0.763 206 P CB -0.154 31.372 31.700 -0.289 0.000 0.835 207 Y N -0.650 119.632 120.300 -0.031 0.000 2.468 207 Y HA 0.099 4.643 4.550 -0.010 0.000 0.268 207 Y C 2.352 178.280 175.900 0.047 0.000 1.177 207 Y CA 0.365 58.464 58.100 -0.002 0.000 1.265 207 Y CB -0.709 37.751 38.460 -0.000 0.000 1.103 207 Y HN -0.104 nan 8.280 nan 0.000 0.522 208 T N -0.054 114.594 114.554 0.157 0.000 2.665 208 T HA -0.210 4.131 4.350 -0.015 0.000 0.268 208 T C 1.725 176.523 174.700 0.163 0.000 1.035 208 T CA 1.751 63.933 62.100 0.136 0.000 1.151 208 T CB -0.195 68.715 68.868 0.070 0.000 0.862 208 T HN 0.366 nan 8.240 nan 0.000 0.438 209 N N 1.164 119.997 118.700 0.222 0.000 2.381 209 N HA -0.077 4.654 4.740 -0.015 0.000 0.182 209 N C 1.394 176.957 175.510 0.088 0.000 1.025 209 N CA 0.757 53.869 53.050 0.103 0.000 0.888 209 N CB -0.413 38.067 38.487 -0.011 0.000 0.965 209 N HN 0.379 nan 8.380 nan 0.000 0.438 210 D N 0.432 120.914 120.400 0.138 0.000 2.149 210 D HA -0.074 4.557 4.640 -0.015 0.000 0.198 210 D C 1.915 178.277 176.300 0.103 0.000 0.990 210 D CA 0.655 54.748 54.000 0.155 0.000 0.839 210 D CB -0.059 40.889 40.800 0.247 0.000 0.948 210 D HN 0.287 nan 8.370 nan 0.000 0.460 211 L N -0.358 120.920 121.223 0.092 0.000 2.307 211 L HA 0.097 4.428 4.340 -0.015 0.000 0.211 211 L C 2.147 179.043 176.870 0.042 0.000 1.099 211 L CA 0.188 55.064 54.840 0.061 0.000 0.816 211 L CB 0.083 42.176 42.059 0.055 0.000 0.952 211 L HN 0.006 nan 8.230 nan 0.000 0.455 212 L N -0.847 120.400 121.223 0.039 0.000 2.270 212 L HA -0.069 4.262 4.340 -0.015 0.000 0.210 212 L C 2.306 179.180 176.870 0.005 0.000 1.104 212 L CA 0.344 55.194 54.840 0.016 0.000 0.804 212 L CB -0.174 41.888 42.059 0.005 0.000 0.937 212 L HN 0.156 nan 8.230 nan 0.000 0.450 213 E N 0.840 121.046 120.200 0.011 0.000 2.033 213 E HA -0.193 4.147 4.350 -0.015 0.000 0.199 213 E C -0.701 175.900 176.600 0.002 0.000 1.011 213 E CA 1.726 58.126 56.400 0.001 0.000 0.815 213 E CB -1.027 28.679 29.700 0.011 0.000 0.755 213 E HN 0.328 nan 8.360 nan 0.000 0.451 214 P HA -0.095 nan 4.420 nan 0.000 0.234 214 P C 0.491 177.795 177.300 0.006 0.000 1.167 214 P CA 0.978 64.083 63.100 0.008 0.000 0.763 214 P CB 0.095 31.803 31.700 0.014 0.000 0.835 215 L N -1.533 119.693 121.223 0.005 0.000 2.628 215 L HA 0.323 4.654 4.340 -0.015 0.000 0.229 215 L C 1.324 178.189 176.870 -0.009 0.000 1.137 215 L CA 0.440 55.282 54.840 0.003 0.000 0.909 215 L CB -0.690 41.373 42.059 0.007 0.000 1.137 215 L HN 0.059 nan 8.230 nan 0.000 0.470 216 G N 0.620 109.413 108.800 -0.013 0.000 2.147 216 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.244 216 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.244 216 G C 0.112 174.993 174.900 -0.032 0.000 1.005 216 G CA 0.185 45.272 45.100 -0.022 0.000 0.713 216 G HN 0.521 nan 8.290 nan 0.000 0.515 217 A N -0.727 122.073 122.820 -0.033 0.000 2.423 217 A HA 1.005 5.316 4.320 -0.015 0.000 0.304 217 A C 0.024 177.573 177.584 -0.057 0.000 1.104 217 A CA -0.064 51.943 52.037 -0.049 0.000 0.757 217 A CB 1.737 20.707 19.000 -0.050 0.000 1.313 217 A HN 1.120 nan 8.150 nan 0.000 0.423 218 R N 1.343 121.793 120.500 -0.083 0.000 2.563 218 R HA 0.470 4.801 4.340 -0.015 0.000 0.262 218 R C -2.068 174.143 176.300 -0.148 0.000 1.128 218 R CA -0.524 55.512 56.100 -0.105 0.000 0.969 218 R CB 1.042 31.278 30.300 -0.107 0.000 1.251 218 R HN 0.720 nan 8.270 nan 0.000 0.442 219 L N 2.948 124.072 121.223 -0.166 0.000 2.334 219 L HA 0.545 4.875 4.340 -0.015 0.000 0.277 219 L C 0.604 177.371 176.870 -0.172 0.000 1.075 219 L CA -0.826 53.882 54.840 -0.221 0.000 0.804 219 L CB 1.743 43.712 42.059 -0.150 0.000 1.174 219 L HN 0.786 nan 8.230 nan 0.000 0.438 220 A N 3.899 126.694 122.820 -0.040 0.000 3.037 220 A HA 0.347 4.658 4.320 -0.015 0.000 0.272 220 A C -0.673 177.106 177.584 0.325 0.000 1.723 220 A CA -0.175 51.918 52.037 0.093 0.000 1.413 220 A CB -1.085 17.991 19.000 0.127 0.000 1.112 220 A HN 0.569 nan 8.150 nan 0.000 0.606 221 Y N -1.438 118.970 120.300 0.180 0.000 2.605 221 Y HA 0.841 5.390 4.550 -0.001 0.000 0.343 221 Y C -0.177 175.697 175.900 -0.043 0.000 1.036 221 Y CA -1.665 56.487 58.100 0.088 0.000 1.065 221 Y CB 0.962 39.490 38.460 0.114 0.000 1.288 221 Y HN 0.078 nan 8.280 nan 0.000 0.481 222 S N 0.786 116.575 115.700 0.148 0.000 2.566 222 S HA 0.732 5.192 4.470 -0.015 0.000 0.298 222 S C -1.298 173.163 174.600 -0.231 0.000 1.083 222 S CA -0.856 57.266 58.200 -0.130 0.000 0.978 222 S CB 1.943 64.987 63.200 -0.259 0.000 1.073 222 S HN 0.576 nan 8.310 nan 0.000 0.491 223 V N 2.808 122.485 119.914 -0.395 0.000 2.417 223 V HA 0.483 4.594 4.120 -0.015 0.000 0.291 223 V C -1.533 174.242 176.094 -0.533 0.000 1.024 223 V CA -0.548 61.561 62.300 -0.318 0.000 0.861 223 V CB 0.603 32.331 31.823 -0.157 0.000 0.985 223 V HN 0.846 nan 8.190 nan 0.000 0.436 224 Y N 2.193 122.512 120.300 0.032 0.000 2.376 224 Y HA 0.541 5.084 4.550 -0.011 0.000 0.340 224 Y C 0.325 176.266 175.900 0.069 0.000 0.965 224 Y CA -0.623 57.510 58.100 0.055 0.000 1.078 224 Y CB 1.791 40.295 38.460 0.073 0.000 1.193 224 Y HN 0.675 nan 8.280 nan 0.000 0.452 228 I N 0.418 121.001 120.570 0.022 0.000 2.769 228 I HA 0.764 4.924 4.170 -0.015 0.000 0.298 228 I C 0.141 176.260 176.117 0.002 0.000 1.128 228 I CA -0.705 60.611 61.300 0.026 0.000 1.031 228 I CB 2.281 40.327 38.000 0.075 0.000 1.235 228 I HN 1.116 nan 8.210 nan 0.000 0.423 229 A N 3.436 126.259 122.820 0.005 0.000 2.539 229 A HA 0.933 5.244 4.320 -0.015 0.000 0.296 229 A C -1.290 176.220 177.584 -0.124 0.000 1.073 229 A CA -0.606 51.366 52.037 -0.109 0.000 0.700 229 A CB 1.915 20.785 19.000 -0.217 0.000 1.296 229 A HN 0.806 nan 8.150 nan 0.000 0.405 230 A N 0.523 123.171 122.820 -0.287 0.000 2.317 230 A HA 0.788 5.098 4.320 -0.015 0.000 0.327 230 A C -1.395 175.860 177.584 -0.547 0.000 1.178 230 A CA -0.269 51.647 52.037 -0.203 0.000 0.817 230 A CB 0.368 19.330 19.000 -0.063 0.000 1.189 230 A HN 0.807 nan 8.150 nan 0.000 0.489 231 Y N 0.607 120.803 120.300 -0.174 0.000 2.462 231 Y HA 0.518 5.058 4.550 -0.016 0.000 0.346 231 Y C 0.531 176.237 175.900 -0.323 0.000 0.976 231 Y CA -0.701 57.257 58.100 -0.236 0.000 1.044 231 Y CB 1.813 40.212 38.460 -0.101 0.000 1.230 231 Y HN 0.701 nan 8.280 nan 0.000 0.455 232 R N 1.609 121.955 120.500 -0.258 0.000 2.438 232 R HA 0.206 4.537 4.340 -0.015 0.000 0.287 232 R C -0.513 175.790 176.300 0.004 0.000 1.077 232 R CA -0.684 55.302 56.100 -0.190 0.000 1.034 232 R CB 0.515 30.718 30.300 -0.162 0.000 0.993 232 R HN 0.515 nan 8.270 nan 0.000 0.459 233 Q N 1.689 121.527 119.800 0.064 0.000 2.307 233 Q HA 0.109 4.440 4.340 -0.015 0.000 0.259 233 Q C 0.343 176.346 176.000 0.004 0.000 0.998 233 Q CA 0.001 55.824 55.803 0.033 0.000 0.923 233 Q CB 1.812 30.572 28.738 0.038 0.000 1.196 233 Q HN 0.822 nan 8.270 nan 0.000 0.416 234 A N 3.310 126.117 122.820 -0.021 0.000 1.861 234 A HA 0.021 4.332 4.320 -0.015 0.000 0.212 234 A C 0.806 178.367 177.584 -0.037 0.000 1.199 234 A CA 0.840 52.858 52.037 -0.031 0.000 0.613 234 A CB 0.193 19.165 19.000 -0.045 0.000 0.846 234 A HN 0.588 nan 8.150 nan 0.000 0.446 235 T N 3.176 117.700 114.554 -0.051 0.000 2.743 235 T HA 0.455 4.795 4.350 -0.015 0.000 0.293 235 T C -2.612 172.061 174.700 -0.045 0.000 0.945 235 T CA -1.085 60.983 62.100 -0.054 0.000 1.030 235 T CB 1.126 69.950 68.868 -0.074 0.000 0.912 235 T HN 0.269 nan 8.240 nan 0.000 0.483 236 P HA 0.008 nan 4.420 nan 0.000 0.264 236 P C 0.321 177.604 177.300 -0.027 0.000 1.179 236 P CA -0.260 62.823 63.100 -0.029 0.000 0.763 236 P CB 0.537 32.221 31.700 -0.028 0.000 0.806 237 V N 2.998 122.905 119.914 -0.012 0.000 3.051 237 V HA 0.067 4.178 4.120 -0.015 0.000 0.306 237 V C 0.880 176.977 176.094 0.005 0.000 1.083 237 V CA 0.929 63.231 62.300 0.004 0.000 1.104 237 V CB 0.704 32.548 31.823 0.035 0.000 1.027 237 V HN 0.754 nan 8.190 nan 0.000 0.483 238 T N 4.183 118.743 114.554 0.011 0.000 3.348 238 T HA 0.259 4.599 4.350 -0.015 0.000 0.233 238 T C -0.061 174.668 174.700 0.047 0.000 0.960 238 T CA 0.619 62.720 62.100 0.002 0.000 1.343 238 T CB -0.018 68.825 68.868 -0.042 0.000 1.068 238 T HN 0.931 nan 8.240 nan 0.000 0.410 239 E N 0.119 120.376 120.200 0.095 0.000 2.308 239 E HA 0.682 5.023 4.350 -0.015 0.000 0.275 239 E C -1.746 175.020 176.600 0.277 0.000 0.890 239 E CA -1.316 55.198 56.400 0.189 0.000 0.754 239 E CB 2.320 32.158 29.700 0.230 0.000 1.207 239 E HN 0.240 nan 8.360 nan 0.000 0.426 240 A N 4.003 126.969 122.820 0.245 0.000 2.943 240 A HA 0.451 4.761 4.320 -0.015 0.000 0.327 240 A C -2.494 175.234 177.584 0.240 0.000 1.141 240 A CA -1.208 50.969 52.037 0.234 0.000 0.773 240 A CB 0.490 19.598 19.000 0.180 0.000 1.143 240 A HN 0.532 nan 8.150 nan 0.000 0.463 241 P HA 0.354 nan 4.420 nan 0.000 0.279 241 P C -0.126 177.308 177.300 0.223 0.000 1.282 241 P CA -0.519 62.708 63.100 0.212 0.000 0.788 241 P CB 0.595 32.360 31.700 0.107 0.000 1.139 242 F N 1.920 121.901 119.950 0.052 0.000 2.471 242 F HA 0.358 4.876 4.527 -0.016 0.000 0.353 242 F C -0.236 175.499 175.800 -0.108 0.000 1.113 242 F CA -0.025 57.835 58.000 -0.234 0.000 1.262 242 F CB 0.316 38.975 39.000 -0.569 0.000 1.146 242 F HN 0.333 nan 8.300 nan 0.000 0.578 243 W N 6.018 126.563 121.300 -1.257 0.000 3.032 243 W HA 0.613 5.264 4.660 -0.015 0.000 0.335 243 W C -2.622 173.376 176.519 -0.868 0.000 1.154 243 W CA -1.858 55.090 57.345 -0.662 0.000 1.204 243 W CB 0.772 30.197 29.460 -0.060 0.000 1.416 243 W HN 0.646 nan 8.180 nan 0.000 0.521 244 F N 2.349 122.130 119.950 -0.282 0.000 2.557 244 F HA 0.638 5.155 4.527 -0.017 0.000 0.316 244 F C -0.766 174.736 175.800 -0.497 0.000 1.141 244 F CA -0.666 57.054 58.000 -0.467 0.000 0.922 244 F CB 1.677 40.385 39.000 -0.487 0.000 1.194 244 F HN 0.581 nan 8.300 nan 0.000 0.443 245 A N 6.371 128.758 122.820 -0.722 0.000 2.260 245 A HA 0.564 4.874 4.320 -0.015 0.000 0.312 245 A C -1.407 175.802 177.584 -0.626 0.000 1.321 245 A CA -0.293 51.210 52.037 -0.889 0.000 0.928 245 A CB -0.234 18.351 19.000 -0.693 0.000 1.158 245 A HN 0.664 nan 8.150 nan 0.000 0.542 246 F N 2.003 121.619 119.950 -0.556 0.000 2.404 246 F HA 0.395 4.913 4.527 -0.015 0.000 0.358 246 F C 0.938 176.521 175.800 -0.363 0.000 1.120 246 F CA 0.627 58.423 58.000 -0.341 0.000 1.144 246 F CB 1.091 39.875 39.000 -0.360 0.000 1.133 246 F HN 0.594 nan 8.300 nan 0.000 0.495 247 Q N 2.240 121.982 119.800 -0.098 0.000 2.501 247 Q HA 0.321 4.651 4.340 -0.015 0.000 0.288 247 Q C -1.095 174.907 176.000 0.004 0.000 1.051 247 Q CA -1.418 54.374 55.803 -0.017 0.000 0.788 247 Q CB 2.419 31.195 28.738 0.064 0.000 1.469 247 Q HN 0.430 nan 8.270 nan 0.000 0.416 248 Q N 2.006 121.837 119.800 0.051 0.000 2.373 248 Q HA 0.255 4.586 4.340 -0.015 0.000 0.255 248 Q C -2.067 173.930 176.000 -0.004 0.000 0.980 248 Q CA -1.271 54.548 55.803 0.027 0.000 0.882 248 Q CB 0.188 28.956 28.738 0.051 0.000 1.249 248 Q HN 0.372 nan 8.270 nan 0.000 0.438 249 P HA 0.031 nan 4.420 nan 0.000 0.273 249 P C -0.263 177.001 177.300 -0.059 0.000 1.250 249 P CA -0.056 62.994 63.100 -0.083 0.000 0.793 249 P CB 0.562 32.205 31.700 -0.096 0.000 1.011 250 T N -3.515 110.982 114.554 -0.096 0.000 2.937 250 T HA 0.437 4.778 4.350 -0.015 0.000 0.283 250 T C -1.919 172.736 174.700 -0.075 0.000 1.012 250 T CA -1.864 60.200 62.100 -0.061 0.000 0.997 250 T CB 0.362 69.198 68.868 -0.054 0.000 1.136 250 T HN 0.106 nan 8.240 nan 0.000 0.551 251 P HA 0.048 nan 4.420 nan 0.000 0.222 251 P C 1.309 178.571 177.300 -0.062 0.000 1.147 251 P CA 0.722 63.796 63.100 -0.044 0.000 0.790 251 P CB 0.167 31.854 31.700 -0.022 0.000 0.780 252 Q N -0.630 119.120 119.800 -0.084 0.000 2.373 252 Q HA 0.073 4.403 4.340 -0.015 0.000 0.210 252 Q C -0.138 175.744 176.000 -0.196 0.000 0.913 252 Q CA 0.607 56.350 55.803 -0.099 0.000 0.911 252 Q CB 0.212 28.912 28.738 -0.062 0.000 1.040 252 Q HN 0.365 nan 8.270 nan 0.000 0.521 253 D N -4.603 115.606 120.400 -0.319 0.000 2.643 253 D HA 0.166 4.796 4.640 -0.015 0.000 0.283 253 D C 0.017 175.969 176.300 -0.581 0.000 1.242 253 D CA -0.381 53.259 54.000 -0.601 0.000 0.863 253 D CB 0.307 40.369 40.800 -1.230 0.000 1.382 253 D HN -0.199 nan 8.370 nan 0.000 0.444 254 T N -0.864 113.292 114.554 -0.663 0.000 2.962 254 T HA -0.057 4.284 4.350 -0.015 0.000 0.270 254 T C 0.844 175.324 174.700 -0.366 0.000 1.088 254 T CA 0.996 62.865 62.100 -0.385 0.000 1.127 254 T CB -0.833 67.894 68.868 -0.236 0.000 0.883 254 T HN 0.733 nan 8.240 nan 0.000 0.493 255 N N 0.429 118.799 118.700 -0.549 0.000 2.747 255 N HA -0.151 4.580 4.740 -0.015 0.000 0.249 255 N C -1.017 174.257 175.510 -0.394 0.000 1.107 255 N CA -0.109 52.760 53.050 -0.300 0.000 0.707 255 N CB -1.167 37.255 38.487 -0.108 0.000 1.054 255 N HN 0.401 nan 8.380 nan 0.000 0.555 256 L N 0.910 121.785 121.223 -0.581 0.000 2.346 256 L HA 0.666 4.996 4.340 -0.015 0.000 0.276 256 L C -0.539 175.533 176.870 -1.330 0.000 1.006 256 L CA -0.661 53.706 54.840 -0.789 0.000 0.817 256 L CB 1.232 42.977 42.059 -0.524 0.000 1.272 256 L HN -0.049 nan 8.230 nan 0.000 0.421 257 F N 1.643 121.014 119.950 -0.965 0.000 2.599 257 F HA 0.641 5.160 4.527 -0.013 0.000 0.311 257 F C -0.426 174.639 175.800 -1.226 0.000 1.076 257 F CA -0.773 56.634 58.000 -0.988 0.000 0.937 257 F CB 1.984 40.358 39.000 -1.045 0.000 1.282 257 F HN 0.357 nan 8.300 nan 0.000 0.460 258 Y N -0.671 118.933 120.300 -1.160 0.000 2.638 258 Y HA 0.962 5.502 4.550 -0.017 0.000 0.335 258 Y C -0.713 174.041 175.900 -1.911 0.000 1.155 258 Y CA -1.681 55.371 58.100 -1.747 0.000 1.046 258 Y CB 1.696 39.430 38.460 -1.211 0.000 1.303 258 Y HN 0.824 nan 8.280 nan 0.000 0.460 259 G N 0.413 107.736 108.800 -2.461 0.000 2.608 259 G HA2 0.624 4.574 3.960 -0.015 0.000 0.291 259 G HA3 0.624 4.574 3.960 -0.015 0.000 0.291 259 G C -2.494 171.688 174.900 -1.196 0.000 1.425 259 G CA -1.079 43.129 45.100 -1.486 0.000 0.787 259 G HN 0.554 nan 8.290 nan 0.000 0.484 260 F N -0.401 119.422 119.950 -0.212 0.000 2.593 260 F HA 0.693 5.210 4.527 -0.016 0.000 0.320 260 F C 1.028 176.896 175.800 0.113 0.000 1.060 260 F CA -0.242 57.769 58.000 0.019 0.000 0.940 260 F CB 2.253 41.306 39.000 0.088 0.000 1.268 260 F HN 0.737 nan 8.300 nan 0.000 0.475 261 G N -0.909 108.095 108.800 0.340 0.000 2.621 261 G HA2 0.182 4.132 3.960 -0.015 0.000 0.271 261 G HA3 0.182 4.132 3.960 -0.015 0.000 0.271 261 G C -1.182 173.836 174.900 0.197 0.000 1.236 261 G CA -0.325 44.929 45.100 0.255 0.000 0.958 261 G HN 0.766 nan 8.290 nan 0.000 0.512 262 H N -0.484 118.617 119.070 0.052 0.000 2.928 262 H HA 0.034 4.581 4.556 -0.015 0.000 0.338 262 H C 0.863 176.064 175.328 -0.213 0.000 1.047 262 H CA 0.309 56.325 56.048 -0.054 0.000 1.435 262 H CB -0.074 29.656 29.762 -0.052 0.000 1.428 262 H HN 0.428 nan 8.280 nan 0.000 0.590 263 N N 7.284 125.343 118.700 -1.068 0.000 2.452 263 N HA -0.006 4.725 4.740 -0.015 0.000 0.266 263 N C -1.657 173.062 175.510 -1.318 0.000 1.209 263 N CA -1.059 51.151 53.050 -1.400 0.000 0.929 263 N CB 0.902 38.217 38.487 -1.953 0.000 1.063 263 N HN 0.642 nan 8.380 nan 0.000 0.472 264 P HA -0.122 nan 4.420 nan 0.000 0.228 264 P C 0.293 177.420 177.300 -0.289 0.000 1.151 264 P CA 0.992 63.849 63.100 -0.405 0.000 0.770 264 P CB -0.052 31.528 31.700 -0.200 0.000 0.786 265 W N -0.731 120.377 121.300 -0.320 0.000 3.177 265 W HA 0.638 5.288 4.660 -0.016 0.000 0.309 265 W C 0.145 176.582 176.519 -0.136 0.000 1.224 265 W CA -0.232 57.002 57.345 -0.184 0.000 1.718 265 W CB -0.610 28.743 29.460 -0.179 0.000 1.078 265 W HN -0.143 nan 8.180 nan 0.000 0.618 266 A N 3.152 125.607 122.820 -0.608 0.000 2.295 266 A HA 0.707 5.018 4.320 -0.015 0.000 0.318 266 A C -2.112 175.428 177.584 -0.073 0.000 1.134 266 A CA -1.605 50.231 52.037 -0.336 0.000 0.827 266 A CB 0.259 18.931 19.000 -0.547 0.000 1.136 266 A HN 0.057 nan 8.150 nan 0.000 0.493 267 P HA 0.529 nan 4.420 nan 0.000 0.279 267 P C 0.497 177.730 177.300 -0.111 0.000 1.252 267 P CA 1.031 64.103 63.100 -0.047 0.000 0.811 267 P CB 1.055 32.711 31.700 -0.074 0.000 1.035 268 G N 1.410 110.098 108.800 -0.187 0.000 2.681 268 G HA2 -0.185 3.765 3.960 -0.015 0.000 0.220 268 G HA3 -0.185 3.765 3.960 -0.015 0.000 0.220 268 G C -0.747 173.862 174.900 -0.485 0.000 1.353 268 G CA -0.378 44.528 45.100 -0.323 0.000 0.872 268 G HN 0.595 nan 8.290 nan 0.000 0.557 269 E N -0.152 119.839 120.200 -0.349 0.000 3.935 269 E HA 0.390 4.731 4.350 -0.015 0.000 0.226 269 E C -0.951 175.806 176.600 0.261 0.000 1.220 269 E CA -0.336 55.884 56.400 -0.300 0.000 1.226 269 E CB 0.406 30.011 29.700 -0.159 0.000 1.237 269 E HN 0.232 nan 8.360 nan 0.000 0.417 270 F N 0.904 120.875 119.950 0.036 0.000 2.470 270 F HA 0.486 5.003 4.527 -0.016 0.000 0.329 270 F C 0.516 176.433 175.800 0.195 0.000 1.072 270 F CA -1.731 56.333 58.000 0.107 0.000 0.989 270 F CB 1.347 40.389 39.000 0.070 0.000 1.193 270 F HN -0.125 nan 8.300 nan 0.000 0.481 271 V N 0.456 120.568 119.914 0.331 0.000 3.001 271 V HA 0.733 4.844 4.120 -0.015 0.000 0.314 271 V C -0.641 175.608 176.094 0.258 0.000 1.099 271 V CA -1.097 61.364 62.300 0.270 0.000 0.989 271 V CB 2.357 34.333 31.823 0.255 0.000 1.040 271 V HN 0.633 nan 8.190 nan 0.000 0.434 272 R N 0.952 121.598 120.500 0.243 0.000 2.460 272 R HA 0.816 5.147 4.340 -0.015 0.000 0.303 272 R C -1.232 175.196 176.300 0.213 0.000 0.968 272 R CA -0.165 56.072 56.100 0.227 0.000 0.889 272 R CB 1.447 31.848 30.300 0.168 0.000 1.123 272 R HN 0.998 nan 8.270 nan 0.000 0.455 273 C N 0.002 119.372 119.300 0.116 0.000 3.171 273 C HA 0.931 5.382 4.460 -0.015 0.000 0.308 273 C C 0.306 175.083 174.990 -0.355 0.000 1.334 273 C CA -0.738 58.151 59.018 -0.215 0.000 1.473 273 C CB 2.296 29.978 27.740 -0.097 0.000 1.866 273 C HN 0.951 nan 8.230 nan 0.000 0.465 274 G N 0.986 109.244 108.800 -0.904 0.000 2.576 274 G HA2 0.765 4.716 3.960 -0.015 0.000 0.290 274 G HA3 0.765 4.716 3.960 -0.015 0.000 0.290 274 G C -3.554 170.885 174.900 -0.769 0.000 1.442 274 G CA -0.678 44.014 45.100 -0.679 0.000 0.792 274 G HN 0.485 nan 8.290 nan 0.000 0.491 275 P HA 0.341 nan 4.420 nan 0.000 0.290 275 P C -1.377 175.590 177.300 -0.555 0.000 1.275 275 P CA -0.311 62.262 63.100 -0.879 0.000 0.841 275 P CB 2.423 33.227 31.700 -1.493 0.000 1.042 276 D N 2.781 122.900 120.400 -0.469 0.000 2.485 276 D HA 0.262 4.892 4.640 -0.015 0.000 0.256 276 D C -1.199 175.137 176.300 0.059 0.000 1.141 276 D CA -0.482 53.454 54.000 -0.106 0.000 0.942 276 D CB -0.786 39.971 40.800 -0.071 0.000 1.003 276 D HN 0.207 nan 8.370 nan 0.000 0.507 277 F N 1.405 121.234 119.950 -0.203 0.000 2.388 277 F HA 0.270 4.787 4.527 -0.017 0.000 0.358 277 F C 0.954 176.564 175.800 -0.317 0.000 1.122 277 F CA -0.939 56.921 58.000 -0.233 0.000 1.056 277 F CB 1.518 40.418 39.000 -0.166 0.000 1.155 277 F HN 0.028 nan 8.300 nan 0.000 0.461 278 E N 4.111 124.153 120.200 -0.263 0.000 2.122 278 E HA 0.201 4.541 4.350 -0.015 0.000 0.288 278 E C -0.677 175.748 176.600 -0.292 0.000 1.260 278 E CA -0.320 55.615 56.400 -0.775 0.000 1.344 278 E CB 0.648 29.973 29.700 -0.625 0.000 1.337 278 E HN 0.401 nan 8.360 nan 0.000 0.484 279 V N -2.435 117.470 119.914 -0.015 0.000 3.040 279 V HA 0.396 4.507 4.120 -0.015 0.000 0.312 279 V C -0.476 175.789 176.094 0.285 0.000 1.115 279 V CA -1.227 61.161 62.300 0.147 0.000 0.998 279 V CB 2.030 33.882 31.823 0.048 0.000 1.042 279 V HN 0.289 nan 8.190 nan 0.000 0.433 280 D N 0.618 121.136 120.400 0.197 0.000 2.746 280 D HA -0.100 4.531 4.640 -0.015 0.000 0.241 280 D C -2.074 174.311 176.300 0.141 0.000 1.140 280 D CA 1.008 55.096 54.000 0.148 0.000 0.707 280 D CB -1.131 39.748 40.800 0.131 0.000 1.034 280 D HN 0.819 nan 8.370 nan 0.000 0.423 281 P HA 0.081 nan 4.420 nan 0.000 0.269 281 P C 0.633 177.862 177.300 -0.119 0.000 1.215 281 P CA -0.320 62.661 63.100 -0.198 0.000 0.780 281 P CB 0.909 32.425 31.700 -0.305 0.000 0.898 282 L N 2.216 123.345 121.223 -0.156 0.000 2.350 282 L HA 0.153 4.483 4.340 -0.015 0.000 0.275 282 L C 1.629 178.450 176.870 -0.081 0.000 1.099 282 L CA -0.418 54.374 54.840 -0.080 0.000 0.808 282 L CB 0.353 42.369 42.059 -0.071 0.000 1.149 282 L HN 0.327 nan 8.230 nan 0.000 0.442 283 D N -0.269 120.116 120.400 -0.026 0.000 2.117 283 D HA -0.096 4.534 4.640 -0.015 0.000 0.198 283 D C 0.537 176.856 176.300 0.032 0.000 0.982 283 D CA 1.644 55.641 54.000 -0.006 0.000 0.828 283 D CB 0.299 41.112 40.800 0.022 0.000 0.967 283 D HN 0.429 nan 8.370 nan 0.000 0.464 284 H N -0.953 118.078 119.070 -0.065 0.000 2.996 284 H HA 0.109 4.651 4.556 -0.022 0.000 0.368 284 H C -2.101 173.172 175.328 -0.091 0.000 1.185 284 H CA -1.336 54.667 56.048 -0.075 0.000 1.160 284 H CB 2.897 32.638 29.762 -0.035 0.000 1.820 284 H HN -0.294 nan 8.280 nan 0.000 0.547 285 P HA -0.152 nan 4.420 nan 0.000 0.223 285 P C 1.131 178.434 177.300 0.006 0.000 1.144 285 P CA 1.290 64.181 63.100 -0.348 0.000 0.783 285 P CB 0.154 31.343 31.700 -0.851 0.000 0.771 286 S N 0.029 115.917 115.700 0.314 0.000 2.447 286 S HA -0.007 4.453 4.470 -0.015 0.000 0.233 286 S C 2.073 176.779 174.600 0.177 0.000 1.006 286 S CA 0.843 59.238 58.200 0.325 0.000 0.957 286 S CB -1.103 62.311 63.200 0.355 0.000 0.773 286 S HN 0.159 nan 8.310 nan 0.000 0.507 287 A N 1.263 124.167 122.820 0.140 0.000 2.206 287 A HA 0.640 4.950 4.320 -0.015 0.000 0.211 287 A C 1.227 178.851 177.584 0.068 0.000 1.158 287 A CA 0.367 52.455 52.037 0.085 0.000 0.761 287 A CB -0.944 18.096 19.000 0.067 0.000 0.801 287 A HN 0.799 nan 8.150 nan 0.000 0.473 288 A N -0.626 122.236 122.820 0.070 0.000 2.511 288 A HA 0.346 4.656 4.320 -0.015 0.000 0.242 288 A C 1.262 178.885 177.584 0.065 0.000 1.069 288 A CA 0.795 52.871 52.037 0.064 0.000 0.763 288 A CB 0.005 19.046 19.000 0.068 0.000 1.001 288 A HN 0.327 nan 8.150 nan 0.000 0.498 289 T N 1.390 115.978 114.554 0.057 0.000 3.044 289 T HA 0.324 4.664 4.350 -0.015 0.000 0.255 289 T C 1.480 176.208 174.700 0.047 0.000 1.073 289 T CA 1.725 63.855 62.100 0.050 0.000 1.125 289 T CB -0.550 68.346 68.868 0.046 0.000 0.908 289 T HN 2.249 nan 8.240 nan 0.000 0.480 290 G N 0.512 109.343 108.800 0.051 0.000 2.162 290 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.260 290 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.260 290 G C 0.111 175.034 174.900 0.039 0.000 0.976 290 G CA 0.352 45.479 45.100 0.045 0.000 0.655 290 G HN 0.697 nan 8.290 nan 0.000 0.533 291 V N 0.835 120.773 119.914 0.039 0.000 2.487 291 V HA 0.784 4.894 4.120 -0.015 0.000 0.298 291 V C 0.837 176.952 176.094 0.036 0.000 1.028 291 V CA -0.698 61.621 62.300 0.032 0.000 0.860 291 V CB 1.466 33.306 31.823 0.028 0.000 0.991 291 V HN 1.286 nan 8.190 nan 0.000 0.427 292 A N 3.199 126.036 122.820 0.029 0.000 2.580 292 A HA 0.085 4.396 4.320 -0.015 0.000 0.244 292 A C 0.322 177.928 177.584 0.036 0.000 1.045 292 A CA 0.281 52.336 52.037 0.030 0.000 0.761 292 A CB -0.312 18.696 19.000 0.014 0.000 0.962 292 A HN 1.016 nan 8.150 nan 0.000 0.512 293 D N 1.678 122.107 120.400 0.048 0.000 2.458 293 D HA 0.098 4.728 4.640 -0.015 0.000 0.243 293 D C 1.467 177.802 176.300 0.058 0.000 1.146 293 D CA -0.006 54.030 54.000 0.059 0.000 0.877 293 D CB 0.603 41.450 40.800 0.080 0.000 1.176 293 D HN 0.486 nan 8.370 nan 0.000 0.461 294 R N 3.104 123.638 120.500 0.057 0.000 2.083 294 R HA -0.145 4.186 4.340 -0.015 0.000 0.237 294 R C 2.085 178.429 176.300 0.074 0.000 1.137 294 R CA 0.893 57.026 56.100 0.055 0.000 0.951 294 R CB -0.309 30.020 30.300 0.048 0.000 0.851 294 R HN 0.548 nan 8.270 nan 0.000 0.434 295 R N 1.433 121.987 120.500 0.090 0.000 2.081 295 R HA -0.062 4.268 4.340 -0.015 0.000 0.235 295 R C 0.869 177.267 176.300 0.164 0.000 1.131 295 R CA 1.035 57.206 56.100 0.119 0.000 0.960 295 R CB -0.046 30.325 30.300 0.120 0.000 0.856 295 R HN 0.380 nan 8.270 nan 0.000 0.436 299 R N 0.962 121.584 120.500 0.204 0.000 2.075 299 R HA 0.042 4.372 4.340 -0.015 0.000 0.232 299 R C 2.184 178.640 176.300 0.260 0.000 1.126 299 R CA 0.620 56.904 56.100 0.307 0.000 0.963 299 R CB -0.620 29.997 30.300 0.528 0.000 0.858 299 R HN 0.274 nan 8.270 nan 0.000 0.435 300 L N 0.639 121.996 121.223 0.223 0.000 1.994 300 L HA -0.160 4.171 4.340 -0.015 0.000 0.208 300 L C 2.079 178.975 176.870 0.043 0.000 1.071 300 L CA 1.585 56.497 54.840 0.120 0.000 0.745 300 L CB -0.332 41.798 42.059 0.119 0.000 0.892 300 L HN 0.151 nan 8.230 nan 0.000 0.431 301 S N -0.164 115.599 115.700 0.104 0.000 2.382 301 S HA -0.125 4.336 4.470 -0.015 0.000 0.228 301 S C 1.799 176.403 174.600 0.008 0.000 1.027 301 S CA 1.060 59.309 58.200 0.081 0.000 0.991 301 S CB -0.516 62.773 63.200 0.148 0.000 0.823 301 S HN 0.693 nan 8.310 nan 0.000 0.469 302 G N -0.351 108.467 108.800 0.030 0.000 2.402 302 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.216 302 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.216 302 G C 1.125 175.994 174.900 -0.053 0.000 1.162 302 G CA 0.553 45.651 45.100 -0.004 0.000 0.777 302 G HN 0.598 nan 8.290 nan 0.000 0.539 303 W N 1.031 122.180 121.300 -0.253 0.000 2.381 303 W HA 0.099 4.750 4.660 -0.014 0.000 0.301 303 W C 2.339 178.702 176.519 -0.260 0.000 1.205 303 W CA 0.897 58.051 57.345 -0.317 0.000 1.285 303 W CB -0.109 28.838 29.460 -0.856 0.000 1.133 303 W HN 0.099 nan 8.180 nan 0.000 0.521 304 L N 0.200 121.424 121.223 0.002 0.000 2.093 304 L HA -0.175 4.156 4.340 -0.015 0.000 0.208 304 L C 2.686 179.397 176.870 -0.265 0.000 1.085 304 L CA 1.585 56.352 54.840 -0.121 0.000 0.755 304 L CB -0.911 41.004 42.059 -0.239 0.000 0.904 304 L HN -0.033 nan 8.230 nan 0.000 0.435 305 R N 0.161 120.523 120.500 -0.230 0.000 2.105 305 R HA -0.185 4.145 4.340 -0.015 0.000 0.239 305 R C 1.634 177.741 176.300 -0.322 0.000 1.135 305 R CA 1.911 57.875 56.100 -0.226 0.000 0.967 305 R CB -0.033 30.173 30.300 -0.157 0.000 0.861 305 R HN 0.347 nan 8.270 nan 0.000 0.442 306 D N -1.219 118.889 120.400 -0.487 0.000 2.216 306 D HA -0.042 4.589 4.640 -0.015 0.000 0.208 306 D C 1.322 177.107 176.300 -0.859 0.000 0.960 306 D CA 0.964 54.543 54.000 -0.702 0.000 0.861 306 D CB 0.083 40.306 40.800 -0.962 0.000 0.985 306 D HN 0.416 nan 8.370 nan 0.000 0.493 307 H N -0.854 117.833 119.070 -0.638 0.000 2.740 307 H HA 0.245 4.792 4.556 -0.016 0.000 0.265 307 H C 0.187 175.227 175.328 -0.481 0.000 0.978 307 H CA -0.022 55.614 56.048 -0.688 0.000 1.198 307 H CB 1.542 30.470 29.762 -1.390 0.000 1.467 307 H HN -0.024 nan 8.280 nan 0.000 0.511 308 L N 3.437 124.429 121.223 -0.385 0.000 2.475 308 L HA 0.305 4.636 4.340 -0.015 0.000 0.253 308 L C -2.076 174.585 176.870 -0.349 0.000 1.483 308 L CA -1.621 52.943 54.840 -0.461 0.000 0.869 308 L CB 1.322 43.062 42.059 -0.533 0.000 1.086 308 L HN -0.229 nan 8.230 nan 0.000 0.514 309 P HA -0.105 nan 4.420 nan 0.000 0.231 309 P C 1.018 178.204 177.300 -0.191 0.000 1.158 309 P CA 1.112 64.079 63.100 -0.221 0.000 0.763 309 P CB -0.125 31.460 31.700 -0.192 0.000 0.805 310 T N -2.496 111.923 114.554 -0.226 0.000 3.051 310 T HA 0.030 4.371 4.350 -0.015 0.000 0.269 310 T C 1.020 175.644 174.700 -0.126 0.000 1.127 310 T CA 0.323 62.320 62.100 -0.172 0.000 1.107 310 T CB -1.085 67.666 68.868 -0.196 0.000 0.898 310 T HN 0.077 nan 8.240 nan 0.000 0.517 311 V N -1.297 118.531 119.914 -0.143 0.000 2.769 311 V HA 0.609 4.719 4.120 -0.015 0.000 0.312 311 V C -0.752 175.295 176.094 -0.078 0.000 1.058 311 V CA -1.496 60.751 62.300 -0.089 0.000 0.952 311 V CB 1.797 33.557 31.823 -0.106 0.000 1.019 311 V HN 0.089 nan 8.190 nan 0.000 0.445 312 D N 3.895 124.285 120.400 -0.016 0.000 2.336 312 D HA 0.380 5.011 4.640 -0.015 0.000 0.249 312 D C -1.742 174.611 176.300 0.088 0.000 1.213 312 D CA -2.111 51.889 54.000 -0.000 0.000 0.870 312 D CB 1.828 42.622 40.800 -0.011 0.000 1.076 312 D HN 0.425 nan 8.370 nan 0.000 0.483 313 P HA -0.046 nan 4.420 nan 0.000 0.229 313 P C -0.592 176.841 177.300 0.223 0.000 1.150 313 P CA 0.764 63.912 63.100 0.081 0.000 0.765 313 P CB 0.204 31.890 31.700 -0.023 0.000 0.783 314 D N 1.237 121.716 120.400 0.132 0.000 2.396 314 D HA 0.155 4.786 4.640 -0.015 0.000 0.225 314 D C -2.133 174.124 176.300 -0.072 0.000 1.121 314 D CA -1.689 52.336 54.000 0.042 0.000 0.853 314 D CB 0.569 41.364 40.800 -0.008 0.000 1.043 314 D HN 0.196 nan 8.370 nan 0.000 0.500 315 P HA -0.051 nan 4.420 nan 0.000 0.265 315 P C 0.882 177.962 177.300 -0.368 0.000 1.187 315 P CA -0.234 62.511 63.100 -0.592 0.000 0.766 315 P CB 1.462 32.780 31.700 -0.636 0.000 0.820 316 V N 2.851 122.508 119.914 -0.428 0.000 2.878 316 V HA 0.076 4.187 4.120 -0.015 0.000 0.250 316 V C 1.443 177.428 176.094 -0.182 0.000 1.075 316 V CA 1.280 63.402 62.300 -0.298 0.000 1.096 316 V CB -0.699 30.848 31.823 -0.460 0.000 0.724 316 V HN 0.634 nan 8.190 nan 0.000 0.467 317 R N -0.289 120.084 120.500 -0.211 0.000 2.663 317 R HA 0.510 4.840 4.340 -0.015 0.000 0.267 317 R C -1.299 174.915 176.300 -0.143 0.000 1.038 317 R CA 0.036 56.067 56.100 -0.114 0.000 0.886 317 R CB 2.299 32.579 30.300 -0.034 0.000 1.249 317 R HN 0.295 nan 8.270 nan 0.000 0.463 318 T N -0.903 113.601 114.554 -0.084 0.000 2.903 318 T HA 0.762 5.103 4.350 -0.015 0.000 0.299 318 T C -0.648 174.040 174.700 -0.021 0.000 1.093 318 T CA -0.464 61.596 62.100 -0.067 0.000 1.002 318 T CB 1.839 70.670 68.868 -0.061 0.000 1.127 318 T HN 0.705 nan 8.240 nan 0.000 0.488 319 S N 0.362 116.061 115.700 -0.001 0.000 2.757 319 S HA 0.897 5.358 4.470 -0.015 0.000 0.285 319 S C -0.619 174.003 174.600 0.037 0.000 1.196 319 S CA -0.389 57.823 58.200 0.021 0.000 0.856 319 S CB 1.169 64.386 63.200 0.029 0.000 1.212 319 S HN 1.626 nan 8.310 nan 0.000 0.516 320 T N -2.259 112.327 114.554 0.053 0.000 2.901 320 T HA 0.807 5.148 4.350 -0.015 0.000 0.293 320 T C -0.803 173.953 174.700 0.093 0.000 1.084 320 T CA -0.754 61.389 62.100 0.072 0.000 1.008 320 T CB 1.159 70.069 68.868 0.070 0.000 1.170 320 T HN 1.653 nan 8.240 nan 0.000 0.509 321 C N 1.963 121.334 119.300 0.118 0.000 2.782 321 C HA 0.695 5.146 4.460 -0.015 0.000 0.328 321 C C -1.762 173.325 174.990 0.162 0.000 1.145 321 C CA -0.838 58.267 59.018 0.145 0.000 1.358 321 C CB 0.210 28.051 27.740 0.168 0.000 1.841 321 C HN 0.938 nan 8.230 nan 0.000 0.477 322 L N 5.119 126.436 121.223 0.157 0.000 2.261 322 L HA 0.615 4.946 4.340 -0.015 0.000 0.289 322 L C 0.907 177.882 176.870 0.175 0.000 1.059 322 L CA 0.437 55.362 54.840 0.142 0.000 0.816 322 L CB 0.637 42.751 42.059 0.092 0.000 1.191 322 L HN 0.865 nan 8.230 nan 0.000 0.431 323 A N 4.087 127.036 122.820 0.216 0.000 2.310 323 A HA 0.749 5.060 4.320 -0.015 0.000 0.299 323 A C -0.497 177.140 177.584 0.089 0.000 1.147 323 A CA -0.456 51.712 52.037 0.218 0.000 0.818 323 A CB 0.792 19.989 19.000 0.329 0.000 1.096 323 A HN 0.408 nan 8.150 nan 0.000 0.495 324 V N 3.926 123.814 119.914 -0.043 0.000 2.376 324 V HA 0.469 4.580 4.120 -0.015 0.000 0.287 324 V C -0.396 175.557 176.094 -0.235 0.000 1.015 324 V CA -0.103 62.115 62.300 -0.137 0.000 0.834 324 V CB 0.706 32.379 31.823 -0.251 0.000 1.001 324 V HN 0.766 nan 8.190 nan 0.000 0.428 325 L N 5.838 126.969 121.223 -0.153 0.000 2.388 325 L HA 0.610 4.940 4.340 -0.015 0.000 0.264 325 L C -2.677 174.092 176.870 -0.169 0.000 0.998 325 L CA -2.148 52.523 54.840 -0.281 0.000 0.817 325 L CB 3.177 45.065 42.059 -0.285 0.000 1.338 325 L HN 0.357 nan 8.230 nan 0.000 0.414 326 P HA 0.047 nan 4.420 nan 0.000 0.266 326 P C 0.307 177.560 177.300 -0.078 0.000 1.195 326 P CA 0.063 62.971 63.100 -0.319 0.000 0.768 326 P CB 0.664 32.038 31.700 -0.543 0.000 0.838 327 T N -0.204 114.372 114.554 0.037 0.000 2.867 327 T HA -0.112 4.229 4.350 -0.015 0.000 0.268 327 T C 0.593 175.307 174.700 0.024 0.000 1.057 327 T CA 1.308 63.437 62.100 0.048 0.000 1.136 327 T CB -0.548 68.351 68.868 0.050 0.000 0.874 327 T HN 0.507 nan 8.240 nan 0.000 0.466 328 D N 2.145 122.557 120.400 0.020 0.000 2.325 328 D HA 0.112 4.743 4.640 -0.015 0.000 0.251 328 D C -1.392 174.893 176.300 -0.025 0.000 1.196 328 D CA -2.561 51.446 54.000 0.011 0.000 0.866 328 D CB 1.365 42.188 40.800 0.040 0.000 1.101 328 D HN 0.049 nan 8.370 nan 0.000 0.476 329 P HA -0.143 nan 4.420 nan 0.000 0.228 329 P C 0.763 178.051 177.300 -0.020 0.000 1.151 329 P CA 0.596 63.676 63.100 -0.032 0.000 0.770 329 P CB 0.489 32.178 31.700 -0.018 0.000 0.786 330 E N -0.056 120.142 120.200 -0.004 0.000 2.435 330 E HA -0.018 4.323 4.350 -0.015 0.000 0.195 330 E C 0.943 177.548 176.600 0.009 0.000 1.029 330 E CA 0.140 56.549 56.400 0.014 0.000 0.865 330 E CB -0.150 29.566 29.700 0.027 0.000 0.833 330 E HN 0.113 nan 8.360 nan 0.000 0.510 331 R N -0.216 120.265 120.500 -0.032 0.000 2.589 331 R HA 0.216 4.547 4.340 -0.015 0.000 0.293 331 R C -0.062 176.130 176.300 -0.180 0.000 0.963 331 R CA -0.298 55.762 56.100 -0.067 0.000 0.905 331 R CB 0.875 31.133 30.300 -0.070 0.000 1.144 331 R HN -0.088 nan 8.270 nan 0.000 0.459 332 Q N 1.532 121.213 119.800 -0.199 0.000 2.431 332 Q HA 0.314 4.644 4.340 -0.015 0.000 0.244 332 Q C -0.833 174.648 176.000 -0.864 0.000 0.880 332 Q CA 0.825 56.355 55.803 -0.455 0.000 0.954 332 Q CB 0.761 29.328 28.738 -0.286 0.000 1.105 332 Q HN 0.439 nan 8.270 nan 0.000 0.558 333 F N -1.162 118.725 119.950 -0.106 0.000 2.626 333 F HA 0.490 5.009 4.527 -0.014 0.000 0.311 333 F C -0.998 174.743 175.800 -0.099 0.000 1.088 333 F CA -1.089 56.868 58.000 -0.071 0.000 0.949 333 F CB 1.727 40.794 39.000 0.112 0.000 1.322 333 F HN -0.241 nan 8.300 nan 0.000 0.461 334 F N 3.347 123.403 119.950 0.177 0.000 2.403 334 F HA 0.640 5.154 4.527 -0.021 0.000 0.355 334 F C -0.953 174.853 175.800 0.009 0.000 1.119 334 F CA -0.975 57.043 58.000 0.031 0.000 1.007 334 F CB 1.714 40.683 39.000 -0.052 0.000 1.194 334 F HN 0.172 nan 8.300 nan 0.000 0.443 335 L N 4.058 125.371 121.223 0.150 0.000 2.580 335 L HA 0.883 5.214 4.340 -0.015 0.000 0.266 335 L C -0.570 176.266 176.870 -0.056 0.000 0.955 335 L CA 0.125 54.950 54.840 -0.025 0.000 0.886 335 L CB 1.605 43.463 42.059 -0.334 0.000 1.263 335 L HN 0.682 nan 8.230 nan 0.000 0.406 336 G N 1.748 110.520 108.800 -0.046 0.000 2.367 336 G HA2 0.396 4.347 3.960 -0.015 0.000 0.272 336 G HA3 0.396 4.347 3.960 -0.015 0.000 0.272 336 G C -0.851 174.027 174.900 -0.035 0.000 1.271 336 G CA 0.069 45.142 45.100 -0.045 0.000 0.893 336 G HN 0.839 nan 8.290 nan 0.000 0.485 337 T N -2.171 112.364 114.554 -0.032 0.000 2.937 337 T HA 0.692 5.032 4.350 -0.015 0.000 0.283 337 T C 1.011 175.690 174.700 -0.035 0.000 1.012 337 T CA 0.679 62.762 62.100 -0.028 0.000 0.997 337 T CB 1.782 70.637 68.868 -0.022 0.000 1.136 337 T HN 1.893 nan 8.240 nan 0.000 0.551 338 A N -0.168 122.634 122.820 -0.030 0.000 2.462 338 A HA 0.267 4.577 4.320 -0.015 0.000 0.261 338 A C 2.112 179.677 177.584 -0.033 0.000 1.323 338 A CA -0.152 51.862 52.037 -0.038 0.000 0.913 338 A CB -0.836 18.145 19.000 -0.031 0.000 1.028 338 A HN 0.916 nan 8.150 nan 0.000 0.511 339 R N 0.442 120.926 120.500 -0.027 0.000 2.103 339 R HA -0.169 4.162 4.340 -0.015 0.000 0.242 339 R C 0.323 176.601 176.300 -0.035 0.000 1.142 339 R CA 2.004 58.089 56.100 -0.025 0.000 0.960 339 R CB -0.102 30.186 30.300 -0.020 0.000 0.858 339 R HN 0.392 nan 8.270 nan 0.000 0.439 340 D N 0.179 120.556 120.400 -0.039 0.000 2.328 340 D HA 0.084 4.714 4.640 -0.015 0.000 0.226 340 D C 0.378 176.648 176.300 -0.050 0.000 1.066 340 D CA 0.367 54.342 54.000 -0.042 0.000 0.861 340 D CB 0.265 41.043 40.800 -0.037 0.000 0.912 340 D HN 0.246 nan 8.370 nan 0.000 0.521 344 H N -0.291 118.771 119.070 -0.013 0.000 3.415 344 H HA -0.192 4.354 4.556 -0.016 0.000 0.213 344 H C 1.639 176.959 175.328 -0.014 0.000 1.091 344 H CA 1.359 57.400 56.048 -0.012 0.000 1.182 344 H CB -1.621 28.136 29.762 -0.008 0.000 1.160 344 H HN 0.918 nan 8.280 nan 0.000 0.319 345 G N 1.343 110.172 108.800 0.050 0.000 2.479 345 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.220 345 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.220 345 G C 1.583 176.494 174.900 0.018 0.000 1.115 345 G CA 0.991 46.104 45.100 0.022 0.000 0.757 345 G HN 0.646 nan 8.290 nan 0.000 0.560 346 E N 1.037 121.251 120.200 0.023 0.000 2.401 346 E HA -0.115 4.225 4.350 -0.015 0.000 0.199 346 E C 1.460 178.066 176.600 0.010 0.000 1.023 346 E CA 0.685 57.091 56.400 0.010 0.000 0.859 346 E CB -0.211 29.495 29.700 0.011 0.000 0.780 346 E HN 0.202 nan 8.360 nan 0.000 0.523 347 K N 0.532 120.947 120.400 0.026 0.000 2.459 347 K HA 0.225 4.535 4.320 -0.015 0.000 0.193 347 K C 0.639 177.244 176.600 0.007 0.000 1.030 347 K CA 0.142 56.437 56.287 0.013 0.000 1.026 347 K CB 0.322 32.834 32.500 0.019 0.000 0.809 347 K HN 0.236 nan 8.250 nan 0.000 0.504 348 L N 1.534 122.761 121.223 0.008 0.000 2.305 348 L HA 0.319 4.649 4.340 -0.015 0.000 0.284 348 L C -0.490 176.376 176.870 -0.007 0.000 1.013 348 L CA -0.851 53.990 54.840 0.002 0.000 0.819 348 L CB 1.994 44.056 42.059 0.005 0.000 1.227 348 L HN -0.336 nan 8.230 nan 0.000 0.417 349 V N 4.446 124.356 119.914 -0.007 0.000 2.472 349 V HA 0.490 4.600 4.120 -0.015 0.000 0.290 349 V C 0.013 176.107 176.094 0.000 0.000 1.037 349 V CA -0.531 61.763 62.300 -0.010 0.000 0.908 349 V CB 2.230 34.044 31.823 -0.014 0.000 0.985 349 V HN 0.433 nan 8.190 nan 0.000 0.454 350 V N 4.704 124.617 119.914 -0.002 0.000 2.638 350 V HA 0.416 4.526 4.120 -0.015 0.000 0.306 350 V C -1.329 174.787 176.094 0.037 0.000 1.052 350 V CA -0.823 61.481 62.300 0.006 0.000 0.885 350 V CB 1.917 33.724 31.823 -0.026 0.000 0.999 350 V HN 0.759 nan 8.190 nan 0.000 0.424 351 Y N 2.772 123.070 120.300 -0.005 0.000 2.328 351 Y HA 0.751 5.294 4.550 -0.012 0.000 0.333 351 Y C 0.503 176.442 175.900 0.065 0.000 0.958 351 Y CA -1.021 57.082 58.100 0.006 0.000 1.167 351 Y CB 1.927 40.401 38.460 0.024 0.000 1.151 351 Y HN 0.648 nan 8.280 nan 0.000 0.470 352 G N 3.432 111.737 108.800 -0.825 0.000 4.299 352 G HA2 0.592 4.542 3.960 -0.015 0.000 0.290 352 G HA3 0.592 4.542 3.960 -0.015 0.000 0.290 352 G C -0.826 173.769 174.900 -0.509 0.000 1.019 352 G CA 0.170 44.918 45.100 -0.587 0.000 0.790 352 G HN 1.161 nan 8.290 nan 0.000 0.452 353 A N -1.195 121.279 122.820 -0.577 0.000 2.592 353 A HA 0.814 5.124 4.320 -0.015 0.000 0.300 353 A C -0.041 177.493 177.584 -0.085 0.000 0.994 353 A CA 0.176 52.015 52.037 -0.331 0.000 0.707 353 A CB 0.477 19.238 19.000 -0.398 0.000 1.273 353 A HN 2.106 nan 8.150 nan 0.000 0.413 354 G N -0.948 107.753 108.800 -0.164 0.000 2.381 354 G HA2 0.261 4.212 3.960 -0.015 0.000 0.672 354 G HA3 0.261 4.212 3.960 -0.015 0.000 0.672 354 G C -0.984 173.975 174.900 0.099 0.000 1.324 354 G CA -0.358 44.563 45.100 -0.299 0.000 0.975 354 G HN 1.576 nan 8.290 nan 0.000 0.593 355 W N 1.005 122.444 121.300 0.232 0.000 2.365 355 W HA 0.532 5.185 4.660 -0.011 0.000 0.371 355 W C 0.897 177.803 176.519 0.644 0.000 1.006 355 W CA -0.139 57.414 57.345 0.347 0.000 1.528 355 W CB 1.150 30.726 29.460 0.192 0.000 1.497 355 W HN 0.951 nan 8.180 nan 0.000 0.367 356 A N 2.140 125.440 122.820 0.800 0.000 2.390 356 A HA 0.080 4.391 4.320 -0.015 0.000 0.232 356 A C 1.261 178.976 177.584 0.219 0.000 1.233 356 A CA -0.322 52.023 52.037 0.513 0.000 0.907 356 A CB -0.377 18.837 19.000 0.356 0.000 0.967 356 A HN 0.608 nan 8.150 nan 0.000 0.512 357 F N 2.114 122.212 119.950 0.247 0.000 2.171 357 F HA -0.206 4.311 4.527 -0.017 0.000 0.300 357 F C 2.397 178.336 175.800 0.232 0.000 1.090 357 F CA 2.155 60.279 58.000 0.205 0.000 1.293 357 F CB 0.150 39.282 39.000 0.219 0.000 1.013 357 F HN 0.369 nan 8.300 nan 0.000 0.486 358 K N -1.236 119.351 120.400 0.312 0.000 2.280 358 K HA -0.172 4.139 4.320 -0.015 0.000 0.202 358 K C 1.087 177.772 176.600 0.142 0.000 1.047 358 K CA 1.565 58.031 56.287 0.298 0.000 0.942 358 K CB -0.725 31.736 32.500 -0.064 0.000 0.739 358 K HN 0.258 nan 8.250 nan 0.000 0.457 359 F N 0.746 120.618 119.950 -0.131 0.000 2.664 359 F HA 0.180 4.697 4.527 -0.016 0.000 0.303 359 F C 1.671 177.026 175.800 -0.741 0.000 1.092 359 F CA -0.741 56.884 58.000 -0.624 0.000 1.305 359 F CB 0.243 38.265 39.000 -1.630 0.000 1.054 359 F HN -0.244 nan 8.300 nan 0.000 0.565 360 V N 1.750 121.405 119.914 -0.431 0.000 2.278 360 V HA -0.269 3.842 4.120 -0.015 0.000 0.251 360 V C -0.204 175.617 176.094 -0.455 0.000 1.062 360 V CA 2.273 64.278 62.300 -0.491 0.000 1.038 360 V CB -1.370 30.070 31.823 -0.638 0.000 0.646 360 V HN 0.187 nan 8.190 nan 0.000 0.447 361 P HA -0.125 nan 4.420 nan 0.000 0.217 361 P C 1.808 178.922 177.300 -0.311 0.000 1.150 361 P CA 1.146 63.938 63.100 -0.513 0.000 0.832 361 P CB -0.005 31.197 31.700 -0.830 0.000 0.787 362 L N -2.091 118.954 121.223 -0.297 0.000 2.068 362 L HA 0.019 4.350 4.340 -0.015 0.000 0.204 362 L C 2.036 178.855 176.870 -0.084 0.000 1.076 362 L CA 1.776 56.476 54.840 -0.233 0.000 0.753 362 L CB -1.178 40.760 42.059 -0.201 0.000 0.910 362 L HN -0.193 nan 8.230 nan 0.000 0.439 363 F N 0.493 120.258 119.950 -0.309 0.000 2.216 363 F HA 0.023 4.540 4.527 -0.016 0.000 0.300 363 F C 2.472 178.137 175.800 -0.226 0.000 1.085 363 F CA 0.732 58.544 58.000 -0.314 0.000 1.326 363 F CB -1.733 37.015 39.000 -0.419 0.000 1.027 363 F HN 0.215 nan 8.300 nan 0.000 0.497 364 G N -0.386 108.402 108.800 -0.020 0.000 2.402 364 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.216 364 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.216 364 G C 1.886 176.739 174.900 -0.077 0.000 1.162 364 G CA 0.703 45.778 45.100 -0.041 0.000 0.777 364 G HN 0.291 nan 8.290 nan 0.000 0.539 365 R N 0.043 120.476 120.500 -0.112 0.000 2.092 365 R HA 0.073 4.404 4.340 -0.015 0.000 0.231 365 R C 2.460 178.728 176.300 -0.053 0.000 1.119 365 R CA 1.082 57.116 56.100 -0.109 0.000 0.970 365 R CB -0.314 29.923 30.300 -0.105 0.000 0.864 365 R HN 0.417 nan 8.270 nan 0.000 0.440 366 I N 0.014 120.546 120.570 -0.063 0.000 2.286 366 I HA -0.304 3.857 4.170 -0.015 0.000 0.245 366 I C 2.312 178.396 176.117 -0.054 0.000 1.104 366 I CA 0.835 62.110 61.300 -0.043 0.000 1.397 366 I CB -0.168 37.763 38.000 -0.114 0.000 1.072 366 I HN 0.322 nan 8.210 nan 0.000 0.417 367 C N 0.688 119.951 119.300 -0.063 0.000 2.440 367 C HA -0.083 4.367 4.460 -0.015 0.000 0.278 367 C C 3.160 178.124 174.990 -0.044 0.000 1.295 367 C CA 0.857 59.847 59.018 -0.046 0.000 1.738 367 C CB -1.170 26.559 27.740 -0.019 0.000 1.987 367 C HN 0.583 nan 8.230 nan 0.000 0.492 368 A N 0.826 123.615 122.820 -0.053 0.000 1.898 368 A HA -0.178 4.133 4.320 -0.015 0.000 0.216 368 A C 1.795 179.342 177.584 -0.062 0.000 1.181 368 A CA 2.019 54.018 52.037 -0.063 0.000 0.620 368 A CB -0.524 18.423 19.000 -0.088 0.000 0.819 368 A HN 0.526 nan 8.150 nan 0.000 0.442 369 D N 0.240 120.613 120.400 -0.046 0.000 2.097 369 D HA -0.120 4.511 4.640 -0.015 0.000 0.195 369 D C 1.924 178.197 176.300 -0.044 0.000 0.989 369 D CA 1.160 55.139 54.000 -0.035 0.000 0.827 369 D CB -0.373 40.425 40.800 -0.003 0.000 0.966 369 D HN 0.456 nan 8.370 nan 0.000 0.456 370 L N 0.416 121.614 121.223 -0.041 0.000 2.141 370 L HA -0.046 4.285 4.340 -0.015 0.000 0.209 370 L C 2.348 179.188 176.870 -0.050 0.000 1.094 370 L CA 0.842 55.657 54.840 -0.042 0.000 0.763 370 L CB -0.276 41.759 42.059 -0.039 0.000 0.908 370 L HN -0.033 nan 8.230 nan 0.000 0.437 371 A N -0.971 121.814 122.820 -0.059 0.000 2.123 371 A HA 0.042 4.352 4.320 -0.015 0.000 0.214 371 A C 2.069 179.587 177.584 -0.110 0.000 1.152 371 A CA 0.852 52.848 52.037 -0.068 0.000 0.728 371 A CB -0.044 18.921 19.000 -0.059 0.000 0.814 371 A HN 0.210 nan 8.150 nan 0.000 0.464 372 V N -1.430 118.402 119.914 -0.137 0.000 3.013 372 V HA 0.132 4.243 4.120 -0.015 0.000 0.238 372 V C 1.276 177.279 176.094 -0.151 0.000 1.161 372 V CA 1.272 63.438 62.300 -0.224 0.000 1.170 372 V CB 0.304 31.936 31.823 -0.319 0.000 0.917 372 V HN 0.449 nan 8.190 nan 0.000 0.478 373 E N -0.110 120.034 120.200 -0.093 0.000 3.157 373 E HA 0.190 4.530 4.350 -0.015 0.000 0.203 373 E C 0.266 176.840 176.600 -0.043 0.000 0.982 373 E CA 0.091 56.455 56.400 -0.060 0.000 1.217 373 E CB -0.411 29.262 29.700 -0.045 0.000 1.123 373 E HN 0.367 nan 8.360 nan 0.000 0.457 374 D N -0.918 119.456 120.400 -0.043 0.000 2.729 374 D HA -0.248 4.383 4.640 -0.015 0.000 0.190 374 D C 0.006 176.290 176.300 -0.027 0.000 1.089 374 D CA 1.965 55.947 54.000 -0.031 0.000 1.041 374 D CB -1.242 39.543 40.800 -0.025 0.000 1.112 374 D HN 0.461 nan 8.370 nan 0.000 0.413 375 S N -2.613 113.070 115.700 -0.028 0.000 2.615 375 S HA 0.630 5.091 4.470 -0.015 0.000 0.269 375 S C -0.735 173.854 174.600 -0.019 0.000 1.161 375 S CA -0.164 58.023 58.200 -0.023 0.000 0.817 375 S CB 3.445 66.631 63.200 -0.023 0.000 1.131 375 S HN 0.093 nan 8.310 nan 0.000 0.467 376 T N -0.666 113.882 114.554 -0.009 0.000 2.906 376 T HA 0.712 5.052 4.350 -0.015 0.000 0.295 376 T C 0.991 175.675 174.700 -0.027 0.000 1.075 376 T CA -0.018 62.088 62.100 0.010 0.000 1.005 376 T CB 1.353 70.266 68.868 0.075 0.000 1.136 376 T HN 1.311 nan 8.240 nan 0.000 0.498 377 A N 2.297 125.055 122.820 -0.104 0.000 2.067 377 A HA 0.253 4.564 4.320 -0.015 0.000 0.217 377 A C 0.153 177.583 177.584 -0.258 0.000 1.156 377 A CA 0.607 52.513 52.037 -0.219 0.000 0.683 377 A CB -0.583 18.214 19.000 -0.339 0.000 0.808 377 A HN 0.766 nan 8.150 nan 0.000 0.455 378 Y N 0.329 120.610 120.300 -0.031 0.000 2.336 378 Y HA 0.306 4.847 4.550 -0.015 0.000 0.331 378 Y C 0.420 176.300 175.900 -0.035 0.000 1.211 378 Y CA -0.850 57.233 58.100 -0.029 0.000 1.346 378 Y CB 0.384 38.822 38.460 -0.036 0.000 1.271 378 Y HN 0.154 nan 8.280 nan 0.000 0.538 379 D N 4.049 124.526 120.400 0.128 0.000 2.422 379 D HA 0.125 4.755 4.640 -0.015 0.000 0.227 379 D C 0.046 176.370 176.300 0.040 0.000 1.190 379 D CA -0.106 53.930 54.000 0.060 0.000 0.905 379 D CB -0.304 40.525 40.800 0.047 0.000 1.034 379 D HN 0.559 nan 8.370 nan 0.000 0.507 380 I N 0.683 121.262 120.570 0.015 0.000 3.707 380 I HA 0.184 4.344 4.170 -0.015 0.000 0.330 380 I C 1.352 177.463 176.117 -0.009 0.000 1.572 380 I CA -0.502 60.783 61.300 -0.024 0.000 1.104 380 I CB 0.214 38.165 38.000 -0.083 0.000 1.240 380 I HN 0.140 nan 8.210 nan 0.000 0.475 381 S N 1.462 117.166 115.700 0.007 0.000 2.387 381 S HA -0.259 4.201 4.470 -0.015 0.000 0.230 381 S C 2.090 176.705 174.600 0.025 0.000 1.035 381 S CA 1.465 59.672 58.200 0.013 0.000 1.014 381 S CB -0.522 62.687 63.200 0.015 0.000 0.836 381 S HN 0.694 nan 8.310 nan 0.000 0.466 382 R N 0.797 121.318 120.500 0.034 0.000 2.189 382 R HA 0.212 4.543 4.340 -0.015 0.000 0.218 382 R C 1.669 178.015 176.300 0.076 0.000 1.074 382 R CA 0.746 56.878 56.100 0.053 0.000 0.991 382 R CB -0.282 30.054 30.300 0.059 0.000 0.883 382 R HN 0.506 nan 8.270 nan 0.000 0.457 383 L N 0.688 121.950 121.223 0.066 0.000 2.591 383 L HA 0.244 4.575 4.340 -0.015 0.000 0.228 383 L C 0.826 177.769 176.870 0.122 0.000 1.133 383 L CA -0.423 54.480 54.840 0.106 0.000 0.880 383 L CB -0.312 41.774 42.059 0.045 0.000 1.033 383 L HN 0.064 nan 8.230 nan 0.000 0.450 384 A N 1.328 124.192 122.820 0.073 0.000 2.531 384 A HA 0.319 4.630 4.320 -0.015 0.000 0.236 384 A C -2.022 175.598 177.584 0.060 0.000 1.062 384 A CA -0.604 51.461 52.037 0.046 0.000 0.760 384 A CB -0.414 18.597 19.000 0.018 0.000 0.995 384 A HN 0.031 nan 8.150 nan 0.000 0.501 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 385 P CB 0.000 31.565 31.700 -0.226 0.000 0.726