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 2pkk_1_A DATA FIRST_RESID -7 DATA SEQUENCE EDLYFQSHMT IAVTGSIATD HLMRFPGRFS EQLLPEHLHK VSLSFLVDDL DATA SEQUENCE VMHRGGVAGN MAFAIGVLGG EVALVGAAGA DFADYRDWLK ARGVNCDHVL DATA SEQUENCE ISETAHTARF TCTTDVDMAQ IASFYPGAMS EARNIKLADV VSAIGKPELV DATA SEQUENCE IIGANDPEAM FLHTEECRKL GLAFAADPSQ QLARLSGEEI RRLVNGAAYL DATA SEQUENCE FTNDYEWDLL LSKTGWSEAD VMAQIDLRVT TLGPKGVDLV EPDGTTIHVG DATA SEQUENCE VVPETSQTDP TGVGDAFRAG FLTGRSAGLG LERSAQLGSL VAVLVLESTG DATA SEQUENCE TQEWQWDYEA AASRLAGAYG EHAAAEIVAV L 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 -7 E HA 0.000 nan 4.350 nan 0.000 0.291 -7 E C 0.000 176.609 176.600 0.015 0.000 1.382 -7 E CA 0.000 56.407 56.400 0.012 0.000 0.976 -7 E CB 0.000 29.706 29.700 0.011 0.000 0.812 -6 D N 4.519 124.930 120.400 0.018 0.000 2.198 -6 D HA 0.270 4.911 4.640 0.001 0.000 0.245 -6 D C 0.803 177.132 176.300 0.048 0.000 1.079 -6 D CA -0.351 53.666 54.000 0.028 0.000 0.854 -6 D CB 1.435 42.247 40.800 0.019 0.000 1.148 -6 D HN 0.552 nan 8.370 nan 0.000 0.456 -5 L N 3.140 124.406 121.223 0.071 0.000 2.607 -5 L HA 0.130 4.471 4.340 0.001 0.000 0.228 -5 L C 0.820 177.765 176.870 0.125 0.000 1.123 -5 L CA -0.342 54.546 54.840 0.080 0.000 0.890 -5 L CB -0.165 41.934 42.059 0.068 0.000 1.103 -5 L HN 0.442 nan 8.230 nan 0.000 0.468 -4 Y N 1.013 121.308 120.300 -0.009 0.000 2.426 -4 Y HA 0.050 4.600 4.550 0.001 0.000 0.344 -4 Y C 0.700 176.592 175.900 -0.014 0.000 1.256 -4 Y CA -0.908 57.184 58.100 -0.014 0.000 1.451 -4 Y CB 0.589 38.986 38.460 -0.106 0.000 1.342 -4 Y HN 0.040 nan 8.280 nan 0.000 0.600 -3 F N 1.536 121.187 119.950 -0.499 0.000 2.450 -3 F HA 0.483 5.010 4.527 0.001 0.000 0.339 -3 F C -0.059 175.669 175.800 -0.121 0.000 1.146 -3 F CA -0.730 57.089 58.000 -0.302 0.000 1.267 -3 F CB -0.293 38.474 39.000 -0.388 0.000 1.178 -3 F HN 0.529 nan 8.300 nan 0.000 0.585 -2 Q N 1.859 121.703 119.800 0.074 0.000 2.304 -2 Q HA 0.523 4.864 4.340 0.001 0.000 0.260 -2 Q C 0.906 176.958 176.000 0.087 0.000 0.965 -2 Q CA -0.041 55.772 55.803 0.016 0.000 0.898 -2 Q CB 0.397 29.161 28.738 0.044 0.000 1.196 -2 Q HN 1.200 nan 8.270 nan 0.000 0.402 -1 S N 0.463 116.151 115.700 -0.021 0.000 2.406 -1 S HA 0.307 4.778 4.470 0.001 0.000 0.228 -1 S C 1.295 175.942 174.600 0.079 0.000 1.020 -1 S CA 1.759 59.989 58.200 0.049 0.000 0.965 -1 S CB -1.089 nan 63.200 nan 0.000 0.798 -1 S HN 2.602 nan 8.310 nan 0.000 0.488 0 H N -1.869 117.227 119.070 0.044 0.000 2.428 0 H HA 0.194 4.751 4.556 0.001 0.000 0.274 0 H C 0.264 175.608 175.328 0.027 0.000 0.744 0 H CA 1.000 57.068 56.048 0.033 0.000 0.895 0 H CB -2.083 nan 29.762 nan 0.000 1.472 0 H HN 1.816 nan 8.280 nan 0.000 0.264 1 M N 4.441 124.048 119.600 0.011 0.000 2.808 1 M HA 0.566 5.046 4.480 0.001 0.000 0.225 1 M C 0.689 176.987 176.300 -0.002 0.000 1.103 1 M CA 0.286 55.587 55.300 0.002 0.000 0.982 1 M CB -0.921 31.675 32.600 -0.007 0.000 1.314 1 M HN 1.178 nan 8.290 nan 0.000 0.505 2 T N 2.137 116.693 114.554 0.004 0.000 2.869 2 T HA 0.708 5.059 4.350 0.001 0.000 0.295 2 T C 0.050 174.749 174.700 -0.001 0.000 0.987 2 T CA 0.070 62.171 62.100 0.001 0.000 1.109 2 T CB 0.619 69.492 68.868 0.009 0.000 0.932 2 T HN 0.625 nan 8.240 nan 0.000 0.518 3 I N 2.480 123.048 120.570 -0.003 0.000 2.359 3 I HA 0.494 4.665 4.170 0.001 0.000 0.294 3 I C 0.419 176.539 176.117 0.004 0.000 0.987 3 I CA -0.733 60.570 61.300 0.005 0.000 1.225 3 I CB 1.213 39.212 38.000 -0.002 0.000 1.366 3 I HN 0.628 nan 8.210 nan 0.000 0.466 4 A N 6.753 129.575 122.820 0.004 0.000 2.274 4 A HA 0.663 4.984 4.320 0.001 0.000 0.309 4 A C -0.529 177.058 177.584 0.005 0.000 1.226 4 A CA -0.456 51.575 52.037 -0.011 0.000 0.853 4 A CB 0.728 19.699 19.000 -0.049 0.000 1.146 4 A HN 0.465 nan 8.150 nan 0.000 0.518 5 V N 3.559 123.479 119.914 0.009 0.000 2.328 5 V HA 0.465 4.585 4.120 0.001 0.000 0.278 5 V C 0.601 176.706 176.094 0.018 0.000 1.021 5 V CA -0.117 62.197 62.300 0.024 0.000 0.838 5 V CB 0.940 32.784 31.823 0.035 0.000 0.999 5 V HN 1.021 nan 8.190 nan 0.000 0.447 6 T N 1.711 116.282 114.554 0.030 0.000 2.902 6 T HA 0.932 5.282 4.350 0.001 0.000 0.283 6 T C 0.170 174.920 174.700 0.083 0.000 1.009 6 T CA 0.125 62.255 62.100 0.049 0.000 1.051 6 T CB 1.925 70.832 68.868 0.066 0.000 0.999 6 T HN 1.436 nan 8.240 nan 0.000 0.474 7 G N 1.359 110.207 108.800 0.081 0.000 2.350 7 G HA2 0.393 4.353 3.960 0.001 0.000 0.282 7 G HA3 0.393 4.353 3.960 0.001 0.000 0.282 7 G C -0.583 174.335 174.900 0.029 0.000 1.314 7 G CA -0.401 44.725 45.100 0.044 0.000 0.915 7 G HN 1.419 nan 8.290 nan 0.000 0.499 8 S N -0.931 114.770 115.700 0.001 0.000 2.617 8 S HA 0.752 5.223 4.470 0.001 0.000 0.269 8 S C -0.028 174.649 174.600 0.128 0.000 1.292 8 S CA -0.465 57.768 58.200 0.054 0.000 1.010 8 S CB 1.399 64.585 63.200 -0.023 0.000 0.944 8 S HN 0.779 nan 8.310 nan 0.000 0.536 9 I N 1.621 122.299 120.570 0.180 0.000 2.411 9 I HA 0.655 4.825 4.170 0.001 0.000 0.284 9 I C 0.083 176.412 176.117 0.354 0.000 1.012 9 I CA -0.447 60.986 61.300 0.222 0.000 1.119 9 I CB 1.252 39.265 38.000 0.022 0.000 1.261 9 I HN 0.922 nan 8.210 nan 0.000 0.448 10 A N 3.973 127.065 122.820 0.454 0.000 2.552 10 A HA 0.873 5.193 4.320 0.001 0.000 0.288 10 A C -0.730 177.030 177.584 0.294 0.000 1.193 10 A CA -0.570 51.675 52.037 0.345 0.000 0.713 10 A CB 1.801 21.000 19.000 0.331 0.000 1.305 10 A HN 0.452 nan 8.150 nan 0.000 0.424 11 T N 1.721 116.389 114.554 0.190 0.000 2.795 11 T HA 0.524 4.875 4.350 0.001 0.000 0.282 11 T C -1.308 173.520 174.700 0.214 0.000 0.980 11 T CA -0.132 62.058 62.100 0.150 0.000 1.012 11 T CB 0.800 69.754 68.868 0.143 0.000 0.936 11 T HN 0.486 nan 8.240 nan 0.000 0.457 12 D N 2.173 122.745 120.400 0.287 0.000 2.233 12 D HA 0.297 4.937 4.640 0.001 0.000 0.240 12 D C -0.421 176.126 176.300 0.412 0.000 1.074 12 D CA -0.364 53.898 54.000 0.436 0.000 0.838 12 D CB 0.746 41.852 40.800 0.510 0.000 1.124 12 D HN 0.407 nan 8.370 nan 0.000 0.475 13 H N 1.731 120.846 119.070 0.074 0.000 2.641 13 H HA 0.396 4.952 4.556 0.001 0.000 0.295 13 H C -0.353 174.959 175.328 -0.027 0.000 1.070 13 H CA -0.383 55.662 56.048 -0.005 0.000 1.257 13 H CB 0.247 29.981 29.762 -0.047 0.000 1.393 13 H HN 0.144 nan 8.280 nan 0.000 0.464 14 L N 4.125 125.422 121.223 0.123 0.000 2.307 14 L HA 0.551 4.891 4.340 0.001 0.000 0.284 14 L C 0.008 176.920 176.870 0.069 0.000 1.023 14 L CA -0.352 54.547 54.840 0.098 0.000 0.810 14 L CB 1.200 43.366 42.059 0.179 0.000 1.231 14 L HN 0.398 nan 8.230 nan 0.000 0.423 15 M N 2.441 122.076 119.600 0.059 0.000 2.644 15 M HA 0.565 5.046 4.480 0.001 0.000 0.304 15 M C -0.821 175.532 176.300 0.089 0.000 1.215 15 M CA -0.577 54.764 55.300 0.069 0.000 0.871 15 M CB 2.987 35.632 32.600 0.075 0.000 1.740 15 M HN 0.457 nan 8.290 nan 0.000 0.464 16 R N 0.846 121.401 120.500 0.091 0.000 2.494 16 R HA 0.501 4.841 4.340 0.001 0.000 0.305 16 R C -1.581 174.809 176.300 0.150 0.000 0.959 16 R CA -0.548 55.602 56.100 0.084 0.000 0.864 16 R CB 2.016 32.334 30.300 0.031 0.000 1.159 16 R HN 0.501 nan 8.270 nan 0.000 0.446 17 F N 5.750 125.683 119.950 -0.030 0.000 2.391 17 F HA 0.404 4.932 4.527 0.001 0.000 0.359 17 F C -1.891 173.860 175.800 -0.082 0.000 1.122 17 F CA -3.056 54.936 58.000 -0.014 0.000 1.120 17 F CB 1.251 40.258 39.000 0.012 0.000 1.142 17 F HN 0.378 nan 8.300 nan 0.000 0.483 18 P HA 0.265 nan 4.420 nan 0.000 0.226 18 P C -0.093 176.766 177.300 -0.734 0.000 1.758 18 P CA 0.354 63.158 63.100 -0.493 0.000 0.896 18 P CB 0.044 31.586 31.700 -0.262 0.000 1.784 19 G N -0.078 108.041 108.800 -1.135 0.000 2.815 19 G HA2 0.508 4.469 3.960 0.001 0.000 0.305 19 G HA3 0.508 4.469 3.960 0.001 0.000 0.305 19 G C -1.445 173.208 174.900 -0.412 0.000 1.277 19 G CA -0.780 43.837 45.100 -0.806 0.000 0.795 19 G HN 0.025 nan 8.290 nan 0.000 0.528 20 R N -0.178 120.305 120.500 -0.029 0.000 2.393 20 R HA 0.406 4.747 4.340 0.001 0.000 0.315 20 R C 0.465 176.917 176.300 0.253 0.000 0.952 20 R CA -0.774 55.333 56.100 0.012 0.000 0.842 20 R CB 1.098 31.407 30.300 0.016 0.000 1.163 20 R HN 0.347 nan 8.270 nan 0.000 0.450 21 F N 0.569 120.597 119.950 0.129 0.000 2.171 21 F HA -0.238 4.290 4.527 0.001 0.000 0.300 21 F C 2.574 178.434 175.800 0.100 0.000 1.090 21 F CA 1.505 59.531 58.000 0.044 0.000 1.293 21 F CB -0.776 38.143 39.000 -0.134 0.000 1.013 21 F HN 0.529 nan 8.300 nan 0.000 0.486 22 S N -0.027 115.813 115.700 0.234 0.000 2.365 22 S HA -0.306 4.165 4.470 0.001 0.000 0.225 22 S C 1.853 176.544 174.600 0.152 0.000 1.039 22 S CA 1.471 59.764 58.200 0.155 0.000 1.033 22 S CB -1.053 62.202 63.200 0.092 0.000 0.887 22 S HN 0.572 nan 8.310 nan 0.000 0.447 23 E N 0.315 120.608 120.200 0.155 0.000 2.510 23 E HA -0.116 4.235 4.350 0.001 0.000 0.202 23 E C 1.462 178.165 176.600 0.172 0.000 1.072 23 E CA 0.544 57.029 56.400 0.142 0.000 0.883 23 E CB 0.016 29.791 29.700 0.125 0.000 0.818 23 E HN 0.535 nan 8.360 nan 0.000 0.548 24 Q N -1.606 118.326 119.800 0.220 0.000 2.378 24 Q HA 0.092 4.433 4.340 0.001 0.000 0.229 24 Q C 0.906 176.989 176.000 0.138 0.000 0.882 24 Q CA 0.495 56.420 55.803 0.203 0.000 0.936 24 Q CB 0.877 29.810 28.738 0.325 0.000 1.092 24 Q HN 0.288 nan 8.270 nan 0.000 0.535 25 L N 1.524 122.835 121.223 0.146 0.000 2.536 25 L HA 0.650 4.991 4.340 0.001 0.000 0.242 25 L C 0.783 177.719 176.870 0.110 0.000 1.280 25 L CA -0.222 54.690 54.840 0.120 0.000 1.221 25 L CB -1.582 40.548 42.059 0.119 0.000 1.449 25 L HN 0.231 nan 8.230 nan 0.000 0.405 26 L N 0.848 122.148 121.223 0.128 0.000 2.737 26 L HA 0.268 4.609 4.340 0.001 0.000 0.275 26 L C 0.103 177.045 176.870 0.120 0.000 1.179 26 L CA -0.291 54.642 54.840 0.156 0.000 0.970 26 L CB -1.067 41.155 42.059 0.273 0.000 1.268 26 L HN 0.569 nan 8.230 nan 0.000 0.485 27 P HA -0.241 nan 4.420 nan 0.000 0.218 27 P C 1.230 178.524 177.300 -0.010 0.000 1.150 27 P CA 1.956 65.076 63.100 0.033 0.000 0.841 27 P CB 0.225 31.939 31.700 0.024 0.000 0.784 28 E N -2.189 117.973 120.200 -0.063 0.000 2.489 28 E HA -0.102 4.249 4.350 0.001 0.000 0.193 28 E C 0.679 177.053 176.600 -0.376 0.000 1.057 28 E CA 0.592 56.864 56.400 -0.213 0.000 0.866 28 E CB -0.561 28.973 29.700 -0.277 0.000 0.916 28 E HN 0.432 nan 8.360 nan 0.000 0.500 29 H N -0.605 118.470 119.070 0.009 0.000 2.893 29 H HA 0.264 4.821 4.556 0.001 0.000 0.270 29 H C 1.962 177.291 175.328 0.002 0.000 1.095 29 H CA 0.476 56.525 56.048 0.003 0.000 1.186 29 H CB 1.069 30.831 29.762 -0.000 0.000 1.562 29 H HN 0.200 nan 8.280 nan 0.000 0.536 30 L N 0.007 121.276 121.223 0.077 0.000 2.450 30 L HA -0.086 4.255 4.340 0.001 0.000 0.224 30 L C 2.216 179.107 176.870 0.035 0.000 1.149 30 L CA 2.457 57.330 54.840 0.054 0.000 0.816 30 L CB -2.608 39.476 42.059 0.043 0.000 0.932 30 L HN 0.814 nan 8.230 nan 0.000 0.449 31 H N -0.677 118.408 119.070 0.025 0.000 2.457 31 H HA 0.209 4.765 4.556 0.001 0.000 0.294 31 H C 1.712 177.053 175.328 0.021 0.000 1.064 31 H CA 1.392 57.449 56.048 0.015 0.000 1.330 31 H CB 0.086 29.848 29.762 0.001 0.000 1.395 31 H HN 0.648 nan 8.280 nan 0.000 0.541 32 K N 0.515 120.936 120.400 0.035 0.000 2.987 32 K HA 0.405 4.726 4.320 0.001 0.000 0.224 32 K C -0.524 176.091 176.600 0.026 0.000 1.209 32 K CA 0.022 56.324 56.287 0.026 0.000 0.971 32 K CB 0.900 33.413 32.500 0.022 0.000 1.252 32 K HN 0.410 nan 8.250 nan 0.000 0.580 33 V N -0.585 119.338 119.914 0.015 0.000 3.032 33 V HA 0.243 4.364 4.120 0.001 0.000 0.307 33 V C 0.068 176.135 176.094 -0.044 0.000 1.097 33 V CA 0.066 62.362 62.300 -0.006 0.000 1.191 33 V CB 1.469 33.286 31.823 -0.011 0.000 0.964 33 V HN 0.546 nan 8.190 nan 0.000 0.494 34 S N 4.402 120.053 115.700 -0.081 0.000 2.383 34 S HA 0.626 5.097 4.470 0.001 0.000 0.196 34 S C -0.836 173.647 174.600 -0.197 0.000 1.364 34 S CA -0.624 57.504 58.200 -0.121 0.000 1.212 34 S CB -0.201 62.936 63.200 -0.105 0.000 1.171 34 S HN 0.709 nan 8.310 nan 0.000 0.456 35 L N 2.422 123.484 121.223 -0.268 0.000 2.365 35 L HA 0.760 5.101 4.340 0.001 0.000 0.273 35 L C -0.156 176.304 176.870 -0.683 0.000 1.000 35 L CA -0.661 53.872 54.840 -0.511 0.000 0.819 35 L CB 2.108 43.891 42.059 -0.460 0.000 1.284 35 L HN 0.495 nan 8.230 nan 0.000 0.418 36 S N 2.467 117.608 115.700 -0.932 0.000 2.668 36 S HA 0.660 5.130 4.470 0.001 0.000 0.277 36 S C -1.364 172.735 174.600 -0.835 0.000 1.170 36 S CA -0.435 57.332 58.200 -0.721 0.000 0.994 36 S CB 0.587 63.579 63.200 -0.345 0.000 1.051 36 S HN 0.327 nan 8.310 nan 0.000 0.484 37 F N 4.091 123.888 119.950 -0.255 0.000 2.375 37 F HA 0.483 5.011 4.527 0.001 0.000 0.361 37 F C 0.003 175.768 175.800 -0.059 0.000 1.117 37 F CA -0.981 56.793 58.000 -0.375 0.000 1.037 37 F CB 1.250 39.847 39.000 -0.671 0.000 1.192 37 F HN 0.428 nan 8.300 nan 0.000 0.452 38 L N 6.209 127.577 121.223 0.241 0.000 2.500 38 L HA 0.402 4.743 4.340 0.001 0.000 0.272 38 L C -0.122 176.969 176.870 0.368 0.000 1.149 38 L CA -0.080 54.911 54.840 0.252 0.000 0.897 38 L CB 0.014 42.195 42.059 0.204 0.000 1.178 38 L HN 0.458 nan 8.230 nan 0.000 0.473 39 V N 2.028 122.093 119.914 0.251 0.000 2.834 39 V HA 0.637 4.758 4.120 0.001 0.000 0.313 39 V C 0.164 176.338 176.094 0.135 0.000 1.060 39 V CA -0.161 62.279 62.300 0.233 0.000 0.989 39 V CB 1.731 33.667 31.823 0.188 0.000 1.041 39 V HN 0.824 nan 8.190 nan 0.000 0.459 40 D N -0.779 119.680 120.400 0.098 0.000 2.469 40 D HA 0.319 4.960 4.640 0.001 0.000 0.215 40 D C -0.288 176.032 176.300 0.035 0.000 1.154 40 D CA 0.160 54.191 54.000 0.052 0.000 0.832 40 D CB 0.436 41.252 40.800 0.027 0.000 1.008 40 D HN 0.693 nan 8.370 nan 0.000 0.506 41 D N -0.483 119.943 120.400 0.042 0.000 2.769 41 D HA 0.481 5.122 4.640 0.001 0.000 0.219 41 D C -2.190 174.124 176.300 0.024 0.000 1.245 41 D CA -0.651 53.364 54.000 0.026 0.000 0.801 41 D CB 1.844 42.662 40.800 0.029 0.000 1.598 41 D HN 0.005 nan 8.370 nan 0.000 0.485 42 L N 4.052 125.272 121.223 -0.004 0.000 2.528 42 L HA 0.744 5.085 4.340 0.001 0.000 0.267 42 L C -1.753 175.067 176.870 -0.083 0.000 0.961 42 L CA -0.611 54.210 54.840 -0.032 0.000 0.866 42 L CB 1.578 43.612 42.059 -0.042 0.000 1.248 42 L HN 0.322 nan 8.230 nan 0.000 0.404 43 V N 2.145 122.004 119.914 -0.092 0.000 2.925 43 V HA 0.715 4.836 4.120 0.001 0.000 0.311 43 V C -0.423 175.498 176.094 -0.289 0.000 1.104 43 V CA -0.843 61.349 62.300 -0.180 0.000 0.954 43 V CB 2.091 33.867 31.823 -0.078 0.000 1.022 43 V HN 0.797 nan 8.190 nan 0.000 0.427 44 M N 4.018 123.331 119.600 -0.478 0.000 2.364 44 M HA 0.697 5.178 4.480 0.001 0.000 0.334 44 M C -0.867 175.049 176.300 -0.639 0.000 1.107 44 M CA -0.336 54.711 55.300 -0.422 0.000 0.988 44 M CB 1.753 34.121 32.600 -0.386 0.000 1.673 44 M HN 0.804 nan 8.290 nan 0.000 0.441 45 H N 0.983 120.018 119.070 -0.057 0.000 3.016 45 H HA 0.464 5.021 4.556 0.001 0.000 0.362 45 H C -0.800 174.427 175.328 -0.167 0.000 1.233 45 H CA -0.944 55.023 56.048 -0.134 0.000 1.124 45 H CB 1.454 31.173 29.762 -0.072 0.000 1.850 45 H HN 0.498 nan 8.280 nan 0.000 0.549 46 R N 0.762 121.122 120.500 -0.233 0.000 2.537 46 R HA 0.399 4.739 4.340 0.001 0.000 0.280 46 R C 0.619 176.878 176.300 -0.069 0.000 1.058 46 R CA 0.105 55.945 56.100 -0.432 0.000 1.057 46 R CB 0.315 30.093 30.300 -0.868 0.000 0.973 46 R HN 0.866 nan 8.270 nan 0.000 0.438 47 G N -1.066 107.796 108.800 0.103 0.000 2.772 47 G HA2 0.559 4.520 3.960 0.001 0.000 0.284 47 G HA3 0.559 4.520 3.960 0.001 0.000 0.284 47 G C -0.647 174.457 174.900 0.341 0.000 1.217 47 G CA -0.071 45.169 45.100 0.233 0.000 0.831 47 G HN 0.771 nan 8.290 nan 0.000 0.523 48 G N -2.141 106.802 108.800 0.239 0.000 2.895 48 G HA2 0.254 4.215 3.960 0.001 0.000 0.686 48 G HA3 0.254 4.215 3.960 0.001 0.000 0.686 48 G C 0.860 175.832 174.900 0.119 0.000 1.108 48 G CA 0.259 45.486 45.100 0.211 0.000 0.761 48 G HN 2.047 nan 8.290 nan 0.000 0.611 49 V N 0.119 120.046 119.914 0.021 0.000 2.407 49 V HA 0.130 4.251 4.120 0.001 0.000 0.248 49 V C 2.850 178.984 176.094 0.066 0.000 1.055 49 V CA 2.784 65.095 62.300 0.018 0.000 1.049 49 V CB -1.080 30.723 31.823 -0.032 0.000 0.662 49 V HN 2.405 nan 8.190 nan 0.000 0.455 50 A N 1.158 124.021 122.820 0.072 0.000 1.897 50 A HA 0.166 4.487 4.320 0.001 0.000 0.215 50 A C 2.428 180.086 177.584 0.123 0.000 1.181 50 A CA 1.631 53.715 52.037 0.078 0.000 0.620 50 A CB -1.513 17.519 19.000 0.053 0.000 0.821 50 A HN 0.717 nan 8.150 nan 0.000 0.443 51 G N 0.403 109.302 108.800 0.164 0.000 2.446 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 51 G C 1.411 176.515 174.900 0.340 0.000 1.168 51 G CA 1.248 46.502 45.100 0.256 0.000 0.771 51 G HN 0.522 nan 8.290 nan 0.000 0.551 52 N N 0.450 119.325 118.700 0.291 0.000 2.058 52 N HA -0.051 4.690 4.740 0.001 0.000 0.191 52 N C 2.348 178.047 175.510 0.314 0.000 1.037 52 N CA 1.202 54.435 53.050 0.306 0.000 0.848 52 N CB -0.440 38.172 38.487 0.208 0.000 1.021 52 N HN 0.317 nan 8.380 nan 0.000 0.422 53 M N 0.420 120.134 119.600 0.190 0.000 2.117 53 M HA -0.050 4.431 4.480 0.001 0.000 0.262 53 M C 2.199 178.581 176.300 0.136 0.000 1.065 53 M CA 1.353 56.728 55.300 0.125 0.000 1.114 53 M CB -0.261 32.364 32.600 0.042 0.000 1.361 53 M HN 0.154 nan 8.290 nan 0.000 0.408 54 A N 0.167 123.079 122.820 0.152 0.000 1.902 54 A HA -0.203 4.118 4.320 0.001 0.000 0.217 54 A C 1.998 179.668 177.584 0.144 0.000 1.181 54 A CA 1.395 53.504 52.037 0.121 0.000 0.623 54 A CB -1.045 18.023 19.000 0.113 0.000 0.818 54 A HN 0.524 nan 8.150 nan 0.000 0.443 55 F N 1.106 121.123 119.950 0.112 0.000 2.091 55 F HA -0.170 4.358 4.527 0.001 0.000 0.299 55 F C 2.486 178.334 175.800 0.080 0.000 1.103 55 F CA 1.643 59.697 58.000 0.090 0.000 1.228 55 F CB -0.414 38.712 39.000 0.210 0.000 0.984 55 F HN 0.245 nan 8.300 nan 0.000 0.477 56 A N 0.546 123.548 122.820 0.302 0.000 1.898 56 A HA -0.099 4.222 4.320 0.001 0.000 0.216 56 A C 2.271 179.861 177.584 0.009 0.000 1.181 56 A CA 1.758 53.987 52.037 0.320 0.000 0.620 56 A CB -1.184 18.073 19.000 0.429 0.000 0.819 56 A HN 0.518 nan 8.150 nan 0.000 0.442 57 I N -0.228 120.326 120.570 -0.026 0.000 2.226 57 I HA -0.209 3.962 4.170 0.001 0.000 0.245 57 I C 2.681 178.706 176.117 -0.153 0.000 1.100 57 I CA 1.162 62.404 61.300 -0.095 0.000 1.374 57 I CB -0.584 37.379 38.000 -0.062 0.000 1.057 57 I HN 0.395 nan 8.210 nan 0.000 0.413 58 G N 0.418 109.111 108.800 -0.180 0.000 2.418 58 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 58 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 58 G C 1.725 176.424 174.900 -0.335 0.000 1.158 58 G CA 0.774 45.731 45.100 -0.238 0.000 0.771 58 G HN 0.229 nan 8.290 nan 0.000 0.545 59 V N 1.135 120.753 119.914 -0.493 0.000 2.332 59 V HA -0.127 3.994 4.120 0.001 0.000 0.248 59 V C 2.761 178.609 176.094 -0.410 0.000 1.055 59 V CA 1.391 63.376 62.300 -0.525 0.000 1.038 59 V CB -0.387 30.999 31.823 -0.728 0.000 0.651 59 V HN 0.348 nan 8.190 nan 0.000 0.450 60 L N 0.225 121.202 121.223 -0.410 0.000 2.622 60 L HA 0.134 4.475 4.340 0.001 0.000 0.233 60 L C 1.747 178.462 176.870 -0.258 0.000 1.156 60 L CA 0.942 55.501 54.840 -0.468 0.000 0.866 60 L CB -0.704 41.092 42.059 -0.439 0.000 0.980 60 L HN 0.611 nan 8.230 nan 0.000 0.448 61 G N -0.501 108.178 108.800 -0.201 0.000 2.157 61 G HA2 -0.204 3.757 3.960 0.001 0.000 0.239 61 G HA3 -0.204 3.757 3.960 0.001 0.000 0.239 61 G C 0.525 175.363 174.900 -0.103 0.000 0.982 61 G CA -0.234 44.791 45.100 -0.125 0.000 0.650 61 G HN 0.517 nan 8.290 nan 0.000 0.527 62 G N -0.422 108.308 108.800 -0.118 0.000 2.539 62 G HA2 0.502 4.463 3.960 0.001 0.000 0.258 62 G HA3 0.502 4.463 3.960 0.001 0.000 0.258 62 G C -0.136 174.722 174.900 -0.070 0.000 1.202 62 G CA -0.333 44.714 45.100 -0.089 0.000 0.851 62 G HN 0.185 nan 8.290 nan 0.000 0.556 63 E N -0.364 119.808 120.200 -0.047 0.000 2.194 63 E HA 0.371 4.722 4.350 0.001 0.000 0.284 63 E C -0.695 175.892 176.600 -0.021 0.000 1.035 63 E CA -0.274 56.109 56.400 -0.028 0.000 0.836 63 E CB 1.845 31.537 29.700 -0.013 0.000 1.070 63 E HN 0.196 nan 8.360 nan 0.000 0.401 64 V N 1.560 121.465 119.914 -0.013 0.000 2.851 64 V HA 0.680 4.801 4.120 0.001 0.000 0.307 64 V C -1.554 174.552 176.094 0.020 0.000 1.129 64 V CA -0.592 61.707 62.300 -0.002 0.000 0.932 64 V CB 2.021 33.837 31.823 -0.012 0.000 1.024 64 V HN 0.689 nan 8.190 nan 0.000 0.426 65 A N 5.906 128.744 122.820 0.030 0.000 2.318 65 A HA 0.837 5.158 4.320 0.001 0.000 0.324 65 A C -1.132 176.480 177.584 0.047 0.000 1.170 65 A CA -0.566 51.505 52.037 0.057 0.000 0.810 65 A CB 1.390 20.433 19.000 0.071 0.000 1.198 65 A HN 1.309 nan 8.150 nan 0.000 0.484 66 L N 3.643 124.902 121.223 0.061 0.000 2.276 66 L HA 0.660 5.001 4.340 0.001 0.000 0.286 66 L C -0.938 175.949 176.870 0.027 0.000 1.061 66 L CA 0.052 54.918 54.840 0.043 0.000 0.807 66 L CB 1.376 43.468 42.059 0.055 0.000 1.177 66 L HN 0.367 nan 8.230 nan 0.000 0.429 67 V N 5.754 125.666 119.914 -0.002 0.000 2.380 67 V HA 0.945 5.065 4.120 0.001 0.000 0.286 67 V C 0.332 176.413 176.094 -0.022 0.000 1.015 67 V CA 0.149 62.435 62.300 -0.023 0.000 0.834 67 V CB 0.606 32.378 31.823 -0.085 0.000 1.009 67 V HN 1.046 nan 8.190 nan 0.000 0.428 68 G N 3.092 111.866 108.800 -0.044 0.000 2.495 68 G HA2 0.752 4.712 3.960 0.001 0.000 0.294 68 G HA3 0.752 4.712 3.960 0.001 0.000 0.294 68 G C -1.550 173.291 174.900 -0.098 0.000 1.397 68 G CA -0.030 45.051 45.100 -0.032 0.000 0.790 68 G HN 0.990 nan 8.290 nan 0.000 0.486 69 A N -0.956 121.818 122.820 -0.076 0.000 2.342 69 A HA 1.027 5.348 4.320 0.001 0.000 0.323 69 A C 0.155 177.668 177.584 -0.117 0.000 1.125 69 A CA 0.310 52.290 52.037 -0.096 0.000 0.785 69 A CB 1.277 20.259 19.000 -0.030 0.000 1.221 69 A HN 2.334 nan 8.150 nan 0.000 0.463 70 A N 1.310 124.026 122.820 -0.173 0.000 2.532 70 A HA 0.910 5.231 4.320 0.001 0.000 0.290 70 A C 0.324 177.893 177.584 -0.025 0.000 1.143 70 A CA -0.143 51.821 52.037 -0.122 0.000 0.728 70 A CB 0.987 19.762 19.000 -0.375 0.000 1.317 70 A HN 1.813 nan 8.150 nan 0.000 0.414 71 G N -1.366 107.457 108.800 0.038 0.000 2.557 71 G HA2 0.535 4.496 3.960 0.001 0.000 0.292 71 G HA3 0.535 4.496 3.960 0.001 0.000 0.292 71 G C 1.069 176.004 174.900 0.058 0.000 1.237 71 G CA 0.259 45.372 45.100 0.022 0.000 0.978 71 G HN 1.620 nan 8.290 nan 0.000 0.498 72 A N -0.300 122.537 122.820 0.029 0.000 2.024 72 A HA -0.107 4.214 4.320 0.001 0.000 0.220 72 A C 1.873 179.496 177.584 0.066 0.000 1.164 72 A CA 2.233 54.301 52.037 0.052 0.000 0.643 72 A CB -0.684 18.334 19.000 0.029 0.000 0.806 72 A HN 0.760 nan 8.150 nan 0.000 0.451 73 D N -2.020 118.394 120.400 0.024 0.000 2.378 73 D HA -0.144 4.496 4.640 0.001 0.000 0.222 73 D C 1.295 177.669 176.300 0.123 0.000 0.980 73 D CA 0.514 54.532 54.000 0.030 0.000 0.907 73 D CB -0.501 40.261 40.800 -0.063 0.000 0.899 73 D HN 0.396 nan 8.370 nan 0.000 0.527 74 F N 1.539 121.515 119.950 0.043 0.000 2.333 74 F HA 0.027 4.555 4.527 0.001 0.000 0.300 74 F C 2.302 178.166 175.800 0.107 0.000 1.083 74 F CA 0.601 58.659 58.000 0.097 0.000 1.395 74 F CB -0.381 38.651 39.000 0.053 0.000 1.056 74 F HN 0.064 nan 8.300 nan 0.000 0.529 75 A N 0.304 123.107 122.820 -0.027 0.000 1.927 75 A HA -0.278 4.043 4.320 0.001 0.000 0.220 75 A C 2.065 179.564 177.584 -0.142 0.000 1.185 75 A CA 2.326 54.306 52.037 -0.095 0.000 0.639 75 A CB -1.013 17.984 19.000 -0.005 0.000 0.820 75 A HN 0.439 nan 8.150 nan 0.000 0.451 76 D N -1.956 118.399 120.400 -0.075 0.000 2.117 76 D HA -0.134 4.507 4.640 0.001 0.000 0.198 76 D C 1.767 178.069 176.300 0.004 0.000 0.982 76 D CA 1.336 55.320 54.000 -0.027 0.000 0.828 76 D CB -0.534 40.260 40.800 -0.010 0.000 0.967 76 D HN 0.731 nan 8.370 nan 0.000 0.464 77 Y N 1.399 121.556 120.300 -0.238 0.000 2.181 77 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 77 Y C 2.676 178.377 175.900 -0.333 0.000 1.146 77 Y CA 0.923 58.902 58.100 -0.203 0.000 1.164 77 Y CB 0.207 38.576 38.460 -0.153 0.000 0.982 77 Y HN -0.152 nan 8.280 nan 0.000 0.515 78 R N 0.652 120.699 120.500 -0.755 0.000 2.103 78 R HA -0.213 4.128 4.340 0.001 0.000 0.242 78 R C 1.575 177.813 176.300 -0.102 0.000 1.142 78 R CA 2.251 58.019 56.100 -0.552 0.000 0.960 78 R CB -0.317 29.659 30.300 -0.539 0.000 0.858 78 R HN 0.379 nan 8.270 nan 0.000 0.439 79 D N -0.203 120.177 120.400 -0.034 0.000 2.117 79 D HA -0.245 4.396 4.640 0.001 0.000 0.197 79 D C 1.556 177.940 176.300 0.140 0.000 0.987 79 D CA 1.092 55.122 54.000 0.049 0.000 0.829 79 D CB -0.602 40.229 40.800 0.051 0.000 0.961 79 D HN 0.464 nan 8.370 nan 0.000 0.460 80 W N 1.750 123.076 121.300 0.043 0.000 2.355 80 W HA -0.170 4.491 4.660 0.001 0.000 0.309 80 W C 1.739 178.364 176.519 0.176 0.000 1.206 80 W CA 0.800 58.212 57.345 0.112 0.000 1.284 80 W CB -0.394 29.144 29.460 0.130 0.000 1.145 80 W HN -0.018 nan 8.180 nan 0.000 0.502 81 L N 0.995 122.349 121.223 0.217 0.000 2.056 81 L HA -0.203 4.138 4.340 0.001 0.000 0.207 81 L C 2.667 179.517 176.870 -0.033 0.000 1.078 81 L CA 1.537 56.434 54.840 0.095 0.000 0.749 81 L CB -0.907 41.262 42.059 0.184 0.000 0.901 81 L HN -0.170 nan 8.230 nan 0.000 0.433 82 K N 0.219 120.611 120.400 -0.014 0.000 2.147 82 K HA -0.140 4.181 4.320 0.001 0.000 0.205 82 K C 2.153 178.704 176.600 -0.081 0.000 1.049 82 K CA 1.252 57.518 56.287 -0.036 0.000 0.936 82 K CB -0.271 32.220 32.500 -0.016 0.000 0.722 82 K HN 0.292 nan 8.250 nan 0.000 0.446 83 A N 1.197 123.951 122.820 -0.110 0.000 2.125 83 A HA -0.121 4.200 4.320 0.001 0.000 0.219 83 A C 1.451 178.899 177.584 -0.227 0.000 1.156 83 A CA 1.210 53.155 52.037 -0.153 0.000 0.671 83 A CB -0.039 18.863 19.000 -0.162 0.000 0.794 83 A HN 0.108 nan 8.150 nan 0.000 0.459 84 R N -1.471 118.860 120.500 -0.282 0.000 2.586 84 R HA 0.267 4.608 4.340 0.001 0.000 0.336 84 R C 0.996 177.148 176.300 -0.248 0.000 1.060 84 R CA 0.487 56.378 56.100 -0.348 0.000 1.079 84 R CB -0.466 29.463 30.300 -0.619 0.000 1.317 84 R HN 0.771 nan 8.270 nan 0.000 0.568 85 G N 0.575 109.280 108.800 -0.158 0.000 2.141 85 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 85 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 85 G C 0.150 175.005 174.900 -0.074 0.000 0.982 85 G CA 0.135 45.171 45.100 -0.106 0.000 0.662 85 G HN 0.147 nan 8.290 nan 0.000 0.527 86 V N 1.388 121.263 119.914 -0.065 0.000 2.508 86 V HA 0.326 4.447 4.120 0.001 0.000 0.281 86 V C 0.805 176.906 176.094 0.013 0.000 1.041 86 V CA -0.450 61.842 62.300 -0.014 0.000 1.016 86 V CB 1.437 33.274 31.823 0.023 0.000 0.984 86 V HN 0.461 nan 8.190 nan 0.000 0.478 87 N N 4.018 122.735 118.700 0.028 0.000 2.401 87 N HA 0.091 4.832 4.740 0.001 0.000 0.255 87 N C 0.186 175.735 175.510 0.064 0.000 1.110 87 N CA -0.186 52.890 53.050 0.043 0.000 0.949 87 N CB 0.805 39.328 38.487 0.061 0.000 1.110 87 N HN 0.698 nan 8.380 nan 0.000 0.490 88 C N 2.256 121.592 119.300 0.060 0.000 2.778 88 C HA 0.232 4.693 4.460 0.001 0.000 0.294 88 C C 1.279 176.288 174.990 0.031 0.000 1.331 88 C CA -0.576 58.503 59.018 0.102 0.000 1.741 88 C CB -0.755 27.105 27.740 0.200 0.000 2.106 88 C HN 0.668 nan 8.230 nan 0.000 0.603 89 D N 0.744 121.090 120.400 -0.090 0.000 2.218 89 D HA -0.087 4.554 4.640 0.001 0.000 0.204 89 D C 1.506 177.538 176.300 -0.446 0.000 0.976 89 D CA 1.256 55.080 54.000 -0.292 0.000 0.853 89 D CB -0.189 40.327 40.800 -0.472 0.000 0.939 89 D HN 0.594 nan 8.370 nan 0.000 0.481 90 H N -0.496 118.579 119.070 0.008 0.000 2.505 90 H HA 0.213 4.770 4.556 0.001 0.000 0.289 90 H C 0.039 175.338 175.328 -0.049 0.000 1.052 90 H CA -0.165 55.871 56.048 -0.020 0.000 1.156 90 H CB 0.428 30.171 29.762 -0.032 0.000 1.507 90 H HN -0.081 nan 8.280 nan 0.000 0.548 91 V N 2.704 122.602 119.914 -0.026 0.000 2.508 91 V HA -0.024 4.096 4.120 0.001 0.000 0.281 91 V C 0.656 176.681 176.094 -0.114 0.000 1.041 91 V CA -0.201 62.013 62.300 -0.144 0.000 1.016 91 V CB 1.434 33.040 31.823 -0.361 0.000 0.984 91 V HN 0.256 nan 8.190 nan 0.000 0.478 92 L N 7.087 128.248 121.223 -0.104 0.000 2.360 92 L HA 0.467 4.808 4.340 0.001 0.000 0.276 92 L C -0.348 176.469 176.870 -0.088 0.000 1.121 92 L CA 0.006 54.809 54.840 -0.061 0.000 0.845 92 L CB 0.470 42.511 42.059 -0.030 0.000 1.143 92 L HN 0.527 nan 8.230 nan 0.000 0.452 93 I N 4.823 125.369 120.570 -0.040 0.000 2.330 93 I HA 0.161 4.332 4.170 0.001 0.000 0.289 93 I C 0.456 176.575 176.117 0.003 0.000 1.001 93 I CA -0.138 61.152 61.300 -0.016 0.000 1.193 93 I CB 1.631 39.655 38.000 0.040 0.000 1.345 93 I HN 0.598 nan 8.210 nan 0.000 0.461 94 S N 4.498 120.200 115.700 0.003 0.000 2.549 94 S HA 0.061 4.532 4.470 0.001 0.000 0.283 94 S C 1.185 175.799 174.600 0.024 0.000 1.320 94 S CA -0.156 58.052 58.200 0.014 0.000 1.058 94 S CB 0.563 63.775 63.200 0.020 0.000 0.882 94 S HN 0.649 nan 8.310 nan 0.000 0.498 95 E N 1.947 122.161 120.200 0.023 0.000 2.285 95 E HA -0.049 4.302 4.350 0.001 0.000 0.194 95 E C 1.452 178.071 176.600 0.031 0.000 0.997 95 E CA 1.300 57.715 56.400 0.026 0.000 0.845 95 E CB 0.122 29.836 29.700 0.023 0.000 0.782 95 E HN 0.911 nan 8.360 nan 0.000 0.491 96 T N -3.074 111.502 114.554 0.036 0.000 3.010 96 T HA 0.399 4.749 4.350 0.001 0.000 0.253 96 T C 0.577 175.317 174.700 0.066 0.000 0.939 96 T CA -0.002 62.126 62.100 0.046 0.000 0.910 96 T CB 0.491 69.384 68.868 0.041 0.000 1.226 96 T HN 0.078 nan 8.240 nan 0.000 0.508 97 A N 1.003 123.863 122.820 0.067 0.000 2.281 97 A HA 0.733 5.053 4.320 0.001 0.000 0.329 97 A C -0.734 176.927 177.584 0.127 0.000 1.122 97 A CA -0.635 51.463 52.037 0.102 0.000 0.850 97 A CB 0.486 19.531 19.000 0.075 0.000 1.207 97 A HN 0.593 nan 8.150 nan 0.000 0.495 98 H N -0.244 118.873 119.070 0.078 0.000 2.481 98 H HA 0.434 4.990 4.556 0.001 0.000 0.339 98 H C 0.313 175.693 175.328 0.086 0.000 1.131 98 H CA 0.277 56.379 56.048 0.089 0.000 1.301 98 H CB 0.918 30.744 29.762 0.106 0.000 1.476 98 H HN 0.631 nan 8.280 nan 0.000 0.529 99 T N 3.032 117.632 114.554 0.077 0.000 2.933 99 T HA 0.158 4.509 4.350 0.001 0.000 0.306 99 T C 0.225 175.071 174.700 0.244 0.000 1.045 99 T CA 0.314 62.513 62.100 0.165 0.000 1.143 99 T CB 0.070 69.036 68.868 0.164 0.000 1.003 99 T HN 0.757 nan 8.240 nan 0.000 0.540 100 A N 3.543 126.444 122.820 0.135 0.000 2.547 100 A HA 0.319 4.640 4.320 0.001 0.000 0.233 100 A C 0.598 178.111 177.584 -0.118 0.000 1.067 100 A CA 0.043 52.060 52.037 -0.032 0.000 0.763 100 A CB 0.079 19.056 19.000 -0.038 0.000 1.007 100 A HN 0.847 nan 8.150 nan 0.000 0.506 101 R N 1.157 121.488 120.500 -0.282 0.000 2.439 101 R HA 0.522 4.863 4.340 0.001 0.000 0.310 101 R C -1.684 174.400 176.300 -0.361 0.000 0.955 101 R CA -0.462 55.487 56.100 -0.251 0.000 0.853 101 R CB 0.811 30.987 30.300 -0.207 0.000 1.171 101 R HN 0.644 nan 8.270 nan 0.000 0.449 102 F N 3.243 122.986 119.950 -0.345 0.000 2.427 102 F HA 0.473 5.001 4.527 0.002 0.000 0.346 102 F C -1.025 174.759 175.800 -0.027 0.000 1.120 102 F CA -0.276 57.663 58.000 -0.101 0.000 1.033 102 F CB 2.014 41.112 39.000 0.163 0.000 1.126 102 F HN 0.389 nan 8.300 nan 0.000 0.462 103 T N 6.218 120.559 114.554 -0.354 0.000 2.815 103 T HA 0.413 4.764 4.350 0.001 0.000 0.289 103 T C -1.301 173.087 174.700 -0.521 0.000 1.000 103 T CA -0.461 61.436 62.100 -0.339 0.000 0.958 103 T CB 0.603 69.368 68.868 -0.171 0.000 0.944 103 T HN 0.749 nan 8.240 nan 0.000 0.442 104 C N 3.600 122.587 119.300 -0.521 0.000 2.547 104 C HA 0.801 5.262 4.460 0.001 0.000 0.313 104 C C -0.276 174.643 174.990 -0.118 0.000 1.191 104 C CA -0.171 58.574 59.018 -0.455 0.000 1.474 104 C CB 0.729 28.048 27.740 -0.702 0.000 2.081 104 C HN 0.906 nan 8.230 nan 0.000 0.476 105 T N 4.418 118.966 114.554 -0.010 0.000 2.812 105 T HA 0.532 4.883 4.350 0.001 0.000 0.282 105 T C -0.410 174.445 174.700 0.259 0.000 0.990 105 T CA -0.106 62.070 62.100 0.126 0.000 0.960 105 T CB 1.497 70.450 68.868 0.143 0.000 0.948 105 T HN 0.752 nan 8.240 nan 0.000 0.438 106 T N 3.652 118.314 114.554 0.181 0.000 2.797 106 T HA 0.505 4.856 4.350 0.001 0.000 0.279 106 T C -0.108 174.513 174.700 -0.132 0.000 0.991 106 T CA -0.937 61.206 62.100 0.073 0.000 0.979 106 T CB 1.245 70.142 68.868 0.049 0.000 0.943 106 T HN 0.747 nan 8.240 nan 0.000 0.444 107 D N 1.241 121.338 120.400 -0.505 0.000 2.529 107 D HA 0.174 4.815 4.640 0.001 0.000 0.273 107 D C 1.677 177.763 176.300 -0.357 0.000 1.197 107 D CA -0.820 52.782 54.000 -0.664 0.000 1.070 107 D CB 0.176 40.094 40.800 -1.469 0.000 1.134 107 D HN 0.291 nan 8.370 nan 0.000 0.590 108 V N -2.483 117.239 119.914 -0.320 0.000 2.759 108 V HA -0.061 4.059 4.120 0.001 0.000 0.256 108 V C 0.715 176.717 176.094 -0.153 0.000 1.080 108 V CA 1.525 63.701 62.300 -0.205 0.000 1.101 108 V CB -0.716 30.994 31.823 -0.188 0.000 0.698 108 V HN 0.363 nan 8.190 nan 0.000 0.477 109 D N 0.086 120.384 120.400 -0.170 0.000 2.325 109 D HA 0.233 4.874 4.640 0.001 0.000 0.225 109 D C 1.250 177.497 176.300 -0.087 0.000 1.096 109 D CA 0.188 54.123 54.000 -0.108 0.000 0.844 109 D CB 0.453 41.198 40.800 -0.091 0.000 0.925 109 D HN 0.302 nan 8.370 nan 0.000 0.513 110 M N -1.294 118.246 119.600 -0.100 0.000 2.856 110 M HA -0.211 4.270 4.480 0.001 0.000 0.189 110 M C 0.398 176.681 176.300 -0.027 0.000 0.612 110 M CA 0.305 55.573 55.300 -0.053 0.000 0.673 110 M CB -2.718 29.871 32.600 -0.018 0.000 2.440 110 M HN 0.091 nan 8.290 nan 0.000 0.437 111 A N 1.111 123.893 122.820 -0.064 0.000 2.406 111 A HA 0.512 4.833 4.320 0.001 0.000 0.243 111 A C 0.578 178.266 177.584 0.174 0.000 1.082 111 A CA 0.229 52.293 52.037 0.045 0.000 0.786 111 A CB 0.556 19.613 19.000 0.095 0.000 1.029 111 A HN 0.524 nan 8.150 nan 0.000 0.495 112 Q N -0.157 119.809 119.800 0.277 0.000 2.315 112 Q HA 0.610 4.951 4.340 0.001 0.000 0.273 112 Q C -1.656 174.441 176.000 0.162 0.000 1.053 112 Q CA -0.270 55.706 55.803 0.288 0.000 0.817 112 Q CB 2.426 31.284 28.738 0.199 0.000 1.326 112 Q HN 0.688 nan 8.270 nan 0.000 0.423 113 I N 1.334 121.929 120.570 0.043 0.000 2.533 113 I HA 0.831 5.002 4.170 0.001 0.000 0.290 113 I C -0.903 175.189 176.117 -0.043 0.000 1.056 113 I CA -0.718 60.523 61.300 -0.097 0.000 1.057 113 I CB 2.032 39.801 38.000 -0.385 0.000 1.240 113 I HN 0.655 nan 8.210 nan 0.000 0.423 114 A N 3.859 126.691 122.820 0.021 0.000 2.594 114 A HA 0.852 5.173 4.320 0.001 0.000 0.295 114 A C -0.752 176.892 177.584 0.101 0.000 1.071 114 A CA -0.556 51.483 52.037 0.002 0.000 0.685 114 A CB 2.003 21.017 19.000 0.022 0.000 1.285 114 A HN 0.682 nan 8.150 nan 0.000 0.405 115 S N -0.107 115.636 115.700 0.071 0.000 2.621 115 S HA 0.863 5.334 4.470 0.001 0.000 0.302 115 S C -0.937 173.857 174.600 0.324 0.000 1.093 115 S CA -0.538 57.761 58.200 0.166 0.000 1.017 115 S CB 1.475 64.722 63.200 0.078 0.000 1.077 115 S HN 1.279 nan 8.310 nan 0.000 0.517 116 F N 1.959 122.035 119.950 0.210 0.000 2.579 116 F HA 0.461 4.989 4.527 0.001 0.000 0.325 116 F C -1.557 174.362 175.800 0.198 0.000 1.162 116 F CA -0.876 57.275 58.000 0.252 0.000 0.946 116 F CB 1.364 40.505 39.000 0.236 0.000 1.211 116 F HN 0.800 nan 8.300 nan 0.000 0.447 117 Y N 9.608 129.786 120.300 -0.203 0.000 2.367 117 Y HA 0.410 4.961 4.550 0.002 0.000 0.342 117 Y C -1.837 173.989 175.900 -0.124 0.000 0.979 117 Y CA -2.621 55.416 58.100 -0.106 0.000 1.161 117 Y CB 1.150 39.523 38.460 -0.145 0.000 1.155 117 Y HN 0.424 nan 8.280 nan 0.000 0.503 118 P HA -0.001 nan 4.420 nan 0.000 0.216 118 P C 1.042 178.189 177.300 -0.255 0.000 1.153 118 P CA 1.889 64.895 63.100 -0.157 0.000 0.844 118 P CB 0.185 31.840 31.700 -0.075 0.000 0.787 119 G N 0.865 109.338 108.800 -0.546 0.000 2.651 119 G HA2 -0.397 3.564 3.960 0.001 0.000 0.315 119 G HA3 -0.397 3.564 3.960 0.001 0.000 0.315 119 G C 1.392 176.264 174.900 -0.047 0.000 1.258 119 G CA 1.319 46.313 45.100 -0.178 0.000 1.002 119 G HN 0.478 nan 8.290 nan 0.000 0.551 120 A N -0.644 122.196 122.820 0.033 0.000 2.076 120 A HA 0.102 4.423 4.320 0.001 0.000 0.220 120 A C 2.448 180.042 177.584 0.016 0.000 1.160 120 A CA 2.646 54.700 52.037 0.027 0.000 0.653 120 A CB -0.396 18.625 19.000 0.035 0.000 0.801 120 A HN 1.240 nan 8.150 nan 0.000 0.455 121 M N -0.159 119.463 119.600 0.037 0.000 2.202 121 M HA -0.163 4.317 4.480 0.001 0.000 0.262 121 M C 1.822 178.133 176.300 0.017 0.000 1.063 121 M CA 1.999 57.333 55.300 0.056 0.000 1.097 121 M CB -0.185 32.508 32.600 0.155 0.000 1.382 121 M HN 0.357 nan 8.290 nan 0.000 0.413 122 S N 0.652 116.348 115.700 -0.005 0.000 2.442 122 S HA -0.139 4.332 4.470 0.001 0.000 0.236 122 S C 1.309 175.900 174.600 -0.016 0.000 1.007 122 S CA 1.260 59.449 58.200 -0.019 0.000 0.965 122 S CB -0.403 62.777 63.200 -0.033 0.000 0.773 122 S HN 0.620 nan 8.310 nan 0.000 0.504 123 E N 1.060 121.255 120.200 -0.009 0.000 2.511 123 E HA 0.131 4.482 4.350 0.001 0.000 0.196 123 E C 1.940 178.537 176.600 -0.004 0.000 1.066 123 E CA 0.331 56.727 56.400 -0.006 0.000 0.871 123 E CB -0.104 29.595 29.700 -0.002 0.000 0.863 123 E HN 0.514 nan 8.360 nan 0.000 0.520 124 A N 2.041 124.857 122.820 -0.006 0.000 2.070 124 A HA -0.215 4.106 4.320 0.001 0.000 0.220 124 A C 2.099 179.674 177.584 -0.015 0.000 1.159 124 A CA 1.153 53.197 52.037 0.011 0.000 0.656 124 A CB -0.529 18.478 19.000 0.011 0.000 0.800 124 A HN 0.264 nan 8.150 nan 0.000 0.453 125 R N -0.512 119.955 120.500 -0.055 0.000 2.293 125 R HA -0.033 4.307 4.340 0.001 0.000 0.219 125 R C 0.548 176.835 176.300 -0.023 0.000 1.091 125 R CA 1.462 57.519 56.100 -0.073 0.000 1.004 125 R CB -0.444 29.820 30.300 -0.060 0.000 0.865 125 R HN 0.352 nan 8.270 nan 0.000 0.469 126 N N 0.735 119.435 118.700 0.001 0.000 2.353 126 N HA 0.139 4.880 4.740 0.001 0.000 0.185 126 N C 0.192 175.719 175.510 0.028 0.000 1.098 126 N CA 0.245 53.301 53.050 0.010 0.000 0.872 126 N CB 0.377 38.867 38.487 0.006 0.000 0.970 126 N HN 0.230 nan 8.380 nan 0.000 0.467 127 I N 1.749 122.358 120.570 0.065 0.000 2.496 127 I HA 0.033 4.203 4.170 0.001 0.000 0.285 127 I C 0.281 176.437 176.117 0.065 0.000 1.080 127 I CA -0.135 61.209 61.300 0.073 0.000 1.404 127 I CB 0.622 38.689 38.000 0.112 0.000 1.403 127 I HN -0.367 nan 8.210 nan 0.000 0.539 128 K N 7.539 127.939 120.400 -0.001 0.000 2.281 128 K HA 0.323 4.644 4.320 0.001 0.000 0.272 128 K C 0.705 177.243 176.600 -0.103 0.000 1.048 128 K CA -0.460 55.804 56.287 -0.038 0.000 0.898 128 K CB 1.703 34.177 32.500 -0.043 0.000 1.128 128 K HN 0.611 nan 8.250 nan 0.000 0.460 129 L N 1.448 122.581 121.223 -0.149 0.000 2.127 129 L HA -0.246 4.094 4.340 0.001 0.000 0.211 129 L C 2.209 178.966 176.870 -0.188 0.000 1.089 129 L CA 1.423 56.136 54.840 -0.211 0.000 0.757 129 L CB -0.547 41.373 42.059 -0.232 0.000 0.899 129 L HN 0.695 nan 8.230 nan 0.000 0.434 130 A N 0.357 123.083 122.820 -0.157 0.000 1.917 130 A HA -0.265 4.056 4.320 0.001 0.000 0.219 130 A C 1.887 179.361 177.584 -0.184 0.000 1.182 130 A CA 2.248 54.182 52.037 -0.172 0.000 0.633 130 A CB -0.513 18.401 19.000 -0.143 0.000 0.819 130 A HN 0.398 nan 8.150 nan 0.000 0.448 131 D N -0.411 119.904 120.400 -0.142 0.000 2.144 131 D HA -0.066 4.575 4.640 0.001 0.000 0.200 131 D C 2.065 178.264 176.300 -0.168 0.000 0.978 131 D CA 1.317 55.249 54.000 -0.112 0.000 0.833 131 D CB -0.491 40.281 40.800 -0.047 0.000 0.961 131 D HN 0.271 nan 8.370 nan 0.000 0.470 132 V N 0.747 120.496 119.914 -0.275 0.000 2.295 132 V HA -0.195 3.926 4.120 0.001 0.000 0.246 132 V C 2.680 178.560 176.094 -0.358 0.000 1.049 132 V CA 1.023 63.002 62.300 -0.535 0.000 1.024 132 V CB -0.571 30.958 31.823 -0.491 0.000 0.648 132 V HN 0.056 nan 8.190 nan 0.000 0.447 133 V N -0.293 119.462 119.914 -0.266 0.000 2.343 133 V HA -0.270 3.851 4.120 0.001 0.000 0.247 133 V C 2.717 178.680 176.094 -0.218 0.000 1.051 133 V CA 2.310 64.471 62.300 -0.233 0.000 1.036 133 V CB -0.666 31.010 31.823 -0.244 0.000 0.654 133 V HN 0.620 nan 8.190 nan 0.000 0.451 134 S N -0.193 115.344 115.700 -0.271 0.000 2.372 134 S HA -0.298 4.173 4.470 0.001 0.000 0.227 134 S C 2.046 176.714 174.600 0.113 0.000 1.044 134 S CA 2.150 60.235 58.200 -0.192 0.000 1.050 134 S CB -0.335 62.777 63.200 -0.145 0.000 0.901 134 S HN 0.659 nan 8.310 nan 0.000 0.447 135 A N 0.782 123.641 122.820 0.066 0.000 1.930 135 A HA 0.223 4.544 4.320 0.001 0.000 0.215 135 A C 1.999 179.726 177.584 0.239 0.000 1.176 135 A CA 1.182 53.326 52.037 0.178 0.000 0.632 135 A CB -0.465 18.672 19.000 0.229 0.000 0.819 135 A HN 0.843 nan 8.150 nan 0.000 0.445 136 I N -5.264 115.387 120.570 0.134 0.000 4.154 136 I HA 0.556 4.727 4.170 0.001 0.000 0.334 136 I C 0.773 176.921 176.117 0.052 0.000 1.371 136 I CA 0.177 61.573 61.300 0.160 0.000 1.110 136 I CB 0.200 38.254 38.000 0.090 0.000 1.085 136 I HN 0.431 nan 8.210 nan 0.000 0.398 137 G N 2.338 110.972 108.800 -0.277 0.000 2.796 137 G HA2 -0.190 3.771 3.960 0.001 0.000 0.571 137 G HA3 -0.190 3.771 3.960 0.001 0.000 0.571 137 G C -0.774 173.924 174.900 -0.336 0.000 1.370 137 G CA -0.630 43.941 45.100 -0.883 0.000 0.856 137 G HN 0.400 nan 8.290 nan 0.000 0.538 138 K N 1.517 121.747 120.400 -0.283 0.000 2.383 138 K HA 0.331 4.652 4.320 0.001 0.000 0.286 138 K C -2.242 174.308 176.600 -0.084 0.000 1.051 138 K CA -1.068 55.143 56.287 -0.126 0.000 0.974 138 K CB 0.887 33.344 32.500 -0.070 0.000 0.968 138 K HN 0.206 nan 8.250 nan 0.000 0.475 139 P HA -0.063 nan 4.420 nan 0.000 0.272 139 P C 0.309 177.605 177.300 -0.007 0.000 1.223 139 P CA -0.125 62.957 63.100 -0.029 0.000 0.784 139 P CB 0.558 32.242 31.700 -0.026 0.000 0.923 140 E N 1.698 121.901 120.200 0.004 0.000 2.268 140 E HA -0.027 4.324 4.350 0.001 0.000 0.195 140 E C 0.140 176.763 176.600 0.039 0.000 0.995 140 E CA 0.739 57.148 56.400 0.016 0.000 0.836 140 E CB -0.113 29.595 29.700 0.012 0.000 0.763 140 E HN 0.168 nan 8.360 nan 0.000 0.491 141 L N 0.192 121.446 121.223 0.052 0.000 2.545 141 L HA 0.350 4.691 4.340 0.001 0.000 0.258 141 L C -1.772 175.154 176.870 0.093 0.000 0.942 141 L CA -0.915 53.983 54.840 0.097 0.000 0.855 141 L CB 2.546 44.686 42.059 0.136 0.000 1.374 141 L HN -0.117 nan 8.230 nan 0.000 0.411 142 V N 5.376 125.371 119.914 0.135 0.000 2.384 142 V HA 0.505 4.626 4.120 0.001 0.000 0.287 142 V C 0.079 176.283 176.094 0.184 0.000 1.020 142 V CA -0.435 61.933 62.300 0.113 0.000 0.850 142 V CB 1.539 33.407 31.823 0.074 0.000 0.987 142 V HN 0.578 nan 8.190 nan 0.000 0.436 143 I N 5.659 126.313 120.570 0.140 0.000 2.371 143 I HA 0.306 4.477 4.170 0.001 0.000 0.290 143 I C -0.237 175.976 176.117 0.161 0.000 1.028 143 I CA -0.281 61.122 61.300 0.171 0.000 1.345 143 I CB 1.065 39.127 38.000 0.102 0.000 1.407 143 I HN 0.373 nan 8.210 nan 0.000 0.501 144 I N 6.605 127.307 120.570 0.219 0.000 2.317 144 I HA 0.275 4.446 4.170 0.001 0.000 0.286 144 I C 0.894 177.105 176.117 0.157 0.000 1.119 144 I CA 0.076 61.489 61.300 0.187 0.000 1.228 144 I CB -0.224 37.895 38.000 0.198 0.000 1.476 144 I HN 0.581 nan 8.210 nan 0.000 0.514 145 G N 3.556 112.422 108.800 0.110 0.000 2.547 145 G HA2 0.545 4.506 3.960 0.001 0.000 0.291 145 G HA3 0.545 4.506 3.960 0.001 0.000 0.291 145 G C 0.098 175.017 174.900 0.032 0.000 1.211 145 G CA -0.534 44.607 45.100 0.068 0.000 0.950 145 G HN 0.674 nan 8.290 nan 0.000 0.504 146 A N 0.490 123.302 122.820 -0.014 0.000 2.584 146 A HA 0.385 4.706 4.320 0.001 0.000 0.239 146 A C 0.579 178.099 177.584 -0.107 0.000 1.043 146 A CA 0.547 52.538 52.037 -0.078 0.000 0.756 146 A CB -0.135 18.775 19.000 -0.150 0.000 0.963 146 A HN 0.792 nan 8.150 nan 0.000 0.511 147 N N 0.007 118.644 118.700 -0.104 0.000 3.364 147 N HA 0.187 4.928 4.740 0.001 0.000 0.294 147 N C -1.486 173.976 175.510 -0.081 0.000 1.562 147 N CA -0.467 52.533 53.050 -0.083 0.000 0.862 147 N CB 1.010 39.473 38.487 -0.039 0.000 1.691 147 N HN 0.687 nan 8.380 nan 0.000 0.572 148 D N 0.852 121.219 120.400 -0.055 0.000 2.581 148 D HA 0.033 4.674 4.640 0.001 0.000 0.238 148 D C -1.557 174.707 176.300 -0.061 0.000 1.145 148 D CA -0.484 53.487 54.000 -0.048 0.000 0.866 148 D CB 0.850 41.617 40.800 -0.054 0.000 1.151 148 D HN 0.211 nan 8.370 nan 0.000 0.500 149 P HA -0.201 nan 4.420 nan 0.000 0.216 149 P C 1.021 178.312 177.300 -0.016 0.000 1.153 149 P CA 1.250 64.334 63.100 -0.028 0.000 0.858 149 P CB 0.100 31.787 31.700 -0.021 0.000 0.789 150 E N -0.428 119.761 120.200 -0.019 0.000 2.077 150 E HA -0.188 4.163 4.350 0.001 0.000 0.193 150 E C 1.965 178.533 176.600 -0.052 0.000 0.989 150 E CA 1.193 57.597 56.400 0.006 0.000 0.800 150 E CB -0.611 29.089 29.700 -0.000 0.000 0.746 150 E HN 0.044 nan 8.360 nan 0.000 0.452 151 A N 1.024 123.753 122.820 -0.153 0.000 1.948 151 A HA -0.236 4.085 4.320 0.001 0.000 0.220 151 A C 2.214 179.524 177.584 -0.457 0.000 1.177 151 A CA 1.962 53.764 52.037 -0.392 0.000 0.636 151 A CB -0.610 18.140 19.000 -0.417 0.000 0.815 151 A HN 0.349 nan 8.150 nan 0.000 0.449 152 M N -2.170 117.312 119.600 -0.196 0.000 2.108 152 M HA -0.119 4.362 4.480 0.001 0.000 0.261 152 M C 2.147 178.443 176.300 -0.007 0.000 1.066 152 M CA 1.922 57.176 55.300 -0.077 0.000 1.107 152 M CB -0.466 32.137 32.600 0.005 0.000 1.356 152 M HN 0.545 nan 8.290 nan 0.000 0.406 153 F N 1.313 121.194 119.950 -0.116 0.000 2.128 153 F HA -0.072 4.456 4.527 0.001 0.000 0.295 153 F C 1.855 177.598 175.800 -0.097 0.000 1.100 153 F CA 1.320 59.266 58.000 -0.090 0.000 1.260 153 F CB -0.440 38.519 39.000 -0.069 0.000 1.009 153 F HN -0.054 nan 8.300 nan 0.000 0.476 154 L N -0.374 120.629 121.223 -0.367 0.000 2.042 154 L HA -0.285 4.056 4.340 0.001 0.000 0.210 154 L C 2.540 179.263 176.870 -0.245 0.000 1.076 154 L CA 1.929 56.534 54.840 -0.393 0.000 0.749 154 L CB -1.151 40.781 42.059 -0.211 0.000 0.893 154 L HN 0.275 nan 8.230 nan 0.000 0.432 155 H N -1.231 117.703 119.070 -0.226 0.000 2.389 155 H HA -0.117 4.440 4.556 0.001 0.000 0.299 155 H C 2.325 177.485 175.328 -0.280 0.000 1.081 155 H CA 1.307 57.237 56.048 -0.197 0.000 1.345 155 H CB 0.134 29.824 29.762 -0.121 0.000 1.393 155 H HN 0.284 nan 8.280 nan 0.000 0.520 156 T N 0.301 114.724 114.554 -0.219 0.000 2.737 156 T HA -0.166 4.185 4.350 0.001 0.000 0.265 156 T C 1.913 176.339 174.700 -0.457 0.000 1.038 156 T CA 1.528 63.358 62.100 -0.450 0.000 1.144 156 T CB -0.134 68.523 68.868 -0.352 0.000 0.866 156 T HN 0.347 nan 8.240 nan 0.000 0.434 157 E N 1.648 121.558 120.200 -0.483 0.000 2.118 157 E HA -0.174 4.177 4.350 0.001 0.000 0.195 157 E C 2.049 178.490 176.600 -0.265 0.000 0.992 157 E CA 1.533 57.681 56.400 -0.421 0.000 0.804 157 E CB -0.245 29.059 29.700 -0.659 0.000 0.741 157 E HN 0.537 nan 8.360 nan 0.000 0.458 158 E N -0.677 119.383 120.200 -0.234 0.000 2.110 158 E HA -0.162 4.189 4.350 0.001 0.000 0.193 158 E C 2.189 178.705 176.600 -0.141 0.000 0.988 158 E CA 1.158 57.462 56.400 -0.159 0.000 0.804 158 E CB -0.200 29.423 29.700 -0.127 0.000 0.745 158 E HN 0.385 nan 8.360 nan 0.000 0.458 159 C N 0.370 119.567 119.300 -0.172 0.000 2.429 159 C HA -0.076 4.385 4.460 0.001 0.000 0.277 159 C C 2.595 177.555 174.990 -0.050 0.000 1.262 159 C CA 0.517 59.470 59.018 -0.109 0.000 1.733 159 C CB -0.814 26.828 27.740 -0.163 0.000 2.010 159 C HN 0.380 nan 8.230 nan 0.000 0.483 160 R N 1.356 121.796 120.500 -0.101 0.000 2.075 160 R HA -0.120 4.221 4.340 0.001 0.000 0.232 160 R C 2.267 178.559 176.300 -0.014 0.000 1.126 160 R CA 1.518 57.611 56.100 -0.012 0.000 0.963 160 R CB -0.248 30.034 30.300 -0.030 0.000 0.858 160 R HN 0.686 nan 8.270 nan 0.000 0.435 161 K N 0.515 120.884 120.400 -0.052 0.000 2.243 161 K HA -0.032 4.289 4.320 0.001 0.000 0.201 161 K C 1.620 178.197 176.600 -0.039 0.000 1.051 161 K CA 1.007 57.269 56.287 -0.042 0.000 0.970 161 K CB 0.033 32.500 32.500 -0.056 0.000 0.755 161 K HN 0.152 nan 8.250 nan 0.000 0.465 162 L N 1.045 122.238 121.223 -0.049 0.000 2.599 162 L HA 0.170 4.510 4.340 0.001 0.000 0.230 162 L C 0.824 177.682 176.870 -0.020 0.000 1.141 162 L CA 0.500 55.311 54.840 -0.049 0.000 0.877 162 L CB -0.126 41.887 42.059 -0.077 0.000 1.009 162 L HN 0.606 nan 8.230 nan 0.000 0.447 163 G N 0.986 109.788 108.800 0.003 0.000 2.221 163 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 163 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 163 G C 0.039 174.961 174.900 0.036 0.000 1.041 163 G CA -0.081 45.034 45.100 0.025 0.000 0.807 163 G HN 0.247 nan 8.290 nan 0.000 0.502 164 L N 0.232 121.485 121.223 0.050 0.000 2.312 164 L HA 0.682 5.023 4.340 0.001 0.000 0.281 164 L C 1.128 178.086 176.870 0.148 0.000 1.070 164 L CA -0.470 54.410 54.840 0.067 0.000 0.805 164 L CB 1.466 43.548 42.059 0.039 0.000 1.174 164 L HN 0.325 nan 8.230 nan 0.000 0.434 165 A N 3.694 126.575 122.820 0.102 0.000 2.462 165 A HA 0.490 4.811 4.320 0.001 0.000 0.243 165 A C -0.588 177.115 177.584 0.198 0.000 1.076 165 A CA 0.046 52.134 52.037 0.085 0.000 0.773 165 A CB -0.101 18.905 19.000 0.010 0.000 1.010 165 A HN 0.595 nan 8.150 nan 0.000 0.493 166 F N -0.183 119.800 119.950 0.054 0.000 2.599 166 F HA 0.792 5.320 4.527 0.001 0.000 0.311 166 F C -0.168 175.732 175.800 0.167 0.000 1.076 166 F CA -0.976 57.085 58.000 0.102 0.000 0.937 166 F CB 1.606 40.654 39.000 0.079 0.000 1.282 166 F HN 0.668 nan 8.300 nan 0.000 0.460 167 A N 1.978 125.010 122.820 0.353 0.000 2.287 167 A HA 0.809 5.130 4.320 0.001 0.000 0.317 167 A C -0.496 177.362 177.584 0.456 0.000 1.220 167 A CA -0.476 51.793 52.037 0.386 0.000 0.835 167 A CB 0.365 19.716 19.000 0.585 0.000 1.180 167 A HN 1.461 nan 8.150 nan 0.000 0.500 168 A N 2.421 125.475 122.820 0.390 0.000 2.347 168 A HA 0.528 4.849 4.320 0.001 0.000 0.287 168 A C -0.169 177.631 177.584 0.360 0.000 1.199 168 A CA -0.087 52.191 52.037 0.402 0.000 0.851 168 A CB 0.016 19.238 19.000 0.369 0.000 1.118 168 A HN 0.711 nan 8.150 nan 0.000 0.525 169 D N 3.466 124.051 120.400 0.309 0.000 2.861 169 D HA 0.252 4.893 4.640 0.001 0.000 0.357 169 D C -1.795 174.607 176.300 0.170 0.000 1.250 169 D CA -1.205 52.955 54.000 0.266 0.000 0.802 169 D CB 0.828 41.759 40.800 0.218 0.000 1.141 169 D HN 0.282 nan 8.370 nan 0.000 0.489 170 P HA -0.051 nan 4.420 nan 0.000 0.241 170 P C 1.126 178.471 177.300 0.074 0.000 1.191 170 P CA 0.272 63.435 63.100 0.105 0.000 0.771 170 P CB 0.321 32.088 31.700 0.111 0.000 0.929 171 S N 1.976 117.734 115.700 0.096 0.000 2.343 171 S HA -0.309 4.162 4.470 0.001 0.000 0.324 171 S C 1.911 176.546 174.600 0.059 0.000 1.144 171 S CA 1.640 59.892 58.200 0.086 0.000 1.548 171 S CB -1.756 61.498 63.200 0.089 0.000 1.368 171 S HN 0.269 nan 8.310 nan 0.000 0.477 172 Q N 0.486 120.299 119.800 0.023 0.000 2.364 172 Q HA 0.010 4.351 4.340 0.001 0.000 0.209 172 Q C 1.911 177.902 176.000 -0.014 0.000 0.977 172 Q CA 1.157 56.959 55.803 -0.003 0.000 0.885 172 Q CB -0.272 28.408 28.738 -0.098 0.000 0.941 172 Q HN 0.646 nan 8.270 nan 0.000 0.464 173 Q N -0.255 119.534 119.800 -0.018 0.000 2.282 173 Q HA 0.187 4.528 4.340 0.001 0.000 0.206 173 Q C 1.685 177.687 176.000 0.003 0.000 0.878 173 Q CA -0.027 55.763 55.803 -0.022 0.000 0.944 173 Q CB 0.295 29.009 28.738 -0.041 0.000 1.100 173 Q HN 0.289 nan 8.270 nan 0.000 0.509 174 L N -0.616 120.616 121.223 0.016 0.000 2.127 174 L HA -0.186 4.154 4.340 0.001 0.000 0.211 174 L C 2.160 179.029 176.870 -0.002 0.000 1.089 174 L CA 1.270 56.110 54.840 -0.000 0.000 0.757 174 L CB -0.592 41.458 42.059 -0.015 0.000 0.899 174 L HN 0.264 nan 8.230 nan 0.000 0.434 175 A N 0.195 123.034 122.820 0.032 0.000 1.908 175 A HA -0.258 4.063 4.320 0.001 0.000 0.218 175 A C 2.379 179.977 177.584 0.024 0.000 1.181 175 A CA 2.016 54.080 52.037 0.044 0.000 0.627 175 A CB -0.439 18.613 19.000 0.087 0.000 0.818 175 A HN 0.311 nan 8.150 nan 0.000 0.445 176 R N -0.405 120.107 120.500 0.019 0.000 2.119 176 R HA 0.178 4.519 4.340 0.001 0.000 0.222 176 R C 0.330 176.623 176.300 -0.012 0.000 1.088 176 R CA 0.454 56.560 56.100 0.010 0.000 0.984 176 R CB -0.696 29.613 30.300 0.015 0.000 0.884 176 R HN 0.449 nan 8.270 nan 0.000 0.447 177 L N 2.072 123.282 121.223 -0.022 0.000 2.380 177 L HA 0.209 4.550 4.340 0.001 0.000 0.273 177 L C 0.514 177.347 176.870 -0.061 0.000 1.138 177 L CA -0.483 54.333 54.840 -0.041 0.000 0.832 177 L CB 1.220 43.255 42.059 -0.039 0.000 1.124 177 L HN 0.235 nan 8.230 nan 0.000 0.454 178 S N 1.570 117.224 115.700 -0.076 0.000 2.589 178 S HA 0.140 4.611 4.470 0.001 0.000 0.265 178 S C 1.321 175.841 174.600 -0.132 0.000 1.342 178 S CA -0.247 57.896 58.200 -0.096 0.000 1.005 178 S CB 1.323 64.465 63.200 -0.096 0.000 0.909 178 S HN 0.784 nan 8.310 nan 0.000 0.555 179 G N 0.040 108.745 108.800 -0.157 0.000 2.442 179 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 179 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 179 G C 1.208 175.947 174.900 -0.268 0.000 1.141 179 G CA 0.945 45.909 45.100 -0.227 0.000 0.763 179 G HN 0.914 nan 8.290 nan 0.000 0.554 180 E N 0.404 120.474 120.200 -0.216 0.000 2.051 180 E HA -0.160 4.191 4.350 0.001 0.000 0.192 180 E C 2.302 178.771 176.600 -0.220 0.000 0.991 180 E CA 1.264 57.534 56.400 -0.216 0.000 0.799 180 E CB -0.135 29.461 29.700 -0.174 0.000 0.748 180 E HN 0.599 nan 8.360 nan 0.000 0.449 181 E N 0.172 120.259 120.200 -0.188 0.000 2.110 181 E HA -0.171 4.180 4.350 0.001 0.000 0.193 181 E C 2.140 178.667 176.600 -0.122 0.000 0.988 181 E CA 1.205 57.503 56.400 -0.170 0.000 0.804 181 E CB -0.034 29.594 29.700 -0.121 0.000 0.745 181 E HN 0.387 nan 8.360 nan 0.000 0.458 182 I N 0.570 121.064 120.570 -0.126 0.000 2.202 182 I HA -0.238 3.933 4.170 0.001 0.000 0.242 182 I C 2.437 178.504 176.117 -0.083 0.000 1.091 182 I CA 0.941 62.191 61.300 -0.083 0.000 1.368 182 I CB -0.202 37.732 38.000 -0.110 0.000 1.058 182 I HN 0.002 nan 8.210 nan 0.000 0.410 183 R N 1.052 121.399 120.500 -0.254 0.000 2.105 183 R HA -0.179 4.162 4.340 0.001 0.000 0.239 183 R C 2.163 178.517 176.300 0.091 0.000 1.135 183 R CA 1.471 57.395 56.100 -0.293 0.000 0.967 183 R CB -0.411 29.557 30.300 -0.553 0.000 0.861 183 R HN 0.498 nan 8.270 nan 0.000 0.442 184 R N 0.674 121.176 120.500 0.003 0.000 2.313 184 R HA 0.021 4.362 4.340 0.001 0.000 0.199 184 R C 1.258 177.687 176.300 0.216 0.000 0.958 184 R CA 0.651 56.791 56.100 0.068 0.000 1.047 184 R CB -0.023 30.149 30.300 -0.212 0.000 0.955 184 R HN 0.236 nan 8.270 nan 0.000 0.481 185 L N 0.062 121.413 121.223 0.214 0.000 2.616 185 L HA 0.153 4.494 4.340 0.001 0.000 0.229 185 L C 1.517 178.602 176.870 0.357 0.000 1.110 185 L CA -0.147 54.847 54.840 0.257 0.000 0.884 185 L CB 0.675 42.858 42.059 0.206 0.000 1.115 185 L HN -0.008 nan 8.230 nan 0.000 0.481 186 V N -1.215 118.921 119.914 0.369 0.000 2.672 186 V HA 0.009 4.130 4.120 0.001 0.000 0.242 186 V C 0.913 177.194 176.094 0.311 0.000 1.059 186 V CA 0.245 62.767 62.300 0.370 0.000 1.081 186 V CB -0.236 31.850 31.823 0.439 0.000 0.752 186 V HN 0.398 nan 8.190 nan 0.000 0.472 187 N N 1.140 120.018 118.700 0.297 0.000 2.411 187 N HA 0.288 5.029 4.740 0.001 0.000 0.261 187 N C 0.996 176.652 175.510 0.243 0.000 1.248 187 N CA 1.433 54.602 53.050 0.199 0.000 0.885 187 N CB 0.651 39.243 38.487 0.175 0.000 1.062 187 N HN 0.485 nan 8.380 nan 0.000 0.471 188 G N 1.574 110.426 108.800 0.086 0.000 2.176 188 G HA2 -0.201 3.760 3.960 0.001 0.000 0.253 188 G HA3 -0.201 3.760 3.960 0.001 0.000 0.253 188 G C 0.212 174.946 174.900 -0.276 0.000 0.979 188 G CA 0.175 45.287 45.100 0.020 0.000 0.641 188 G HN 0.977 nan 8.290 nan 0.000 0.530 189 A N 0.243 122.818 122.820 -0.408 0.000 2.488 189 A HA 0.760 5.081 4.320 0.001 0.000 0.249 189 A C 1.744 178.983 177.584 -0.575 0.000 1.083 189 A CA 1.018 52.513 52.037 -0.902 0.000 0.768 189 A CB 0.446 19.215 19.000 -0.385 0.000 1.017 189 A HN 1.794 nan 8.150 nan 0.000 0.496 190 A N 2.680 125.121 122.820 -0.631 0.000 1.940 190 A HA 0.143 4.464 4.320 0.001 0.000 0.219 190 A C 0.355 177.518 177.584 -0.702 0.000 1.176 190 A CA 1.358 53.047 52.037 -0.581 0.000 0.631 190 A CB -0.303 18.376 19.000 -0.535 0.000 0.814 190 A HN 0.835 nan 8.150 nan 0.000 0.446 191 Y N -2.788 117.372 120.300 -0.233 0.000 2.504 191 Y HA 0.574 5.125 4.550 0.001 0.000 0.344 191 Y C -0.745 174.987 175.900 -0.281 0.000 1.023 191 Y CA -1.181 56.731 58.100 -0.314 0.000 1.020 191 Y CB 1.743 39.950 38.460 -0.422 0.000 1.282 191 Y HN 0.106 nan 8.280 nan 0.000 0.454 192 L N 3.536 124.658 121.223 -0.169 0.000 2.325 192 L HA 0.698 5.039 4.340 0.001 0.000 0.281 192 L C -1.988 174.764 176.870 -0.197 0.000 1.004 192 L CA -0.491 54.312 54.840 -0.062 0.000 0.823 192 L CB 0.323 42.394 42.059 0.021 0.000 1.236 192 L HN 0.445 nan 8.230 nan 0.000 0.415 193 F N 3.393 123.397 119.950 0.089 0.000 2.458 193 F HA 0.802 5.330 4.527 0.001 0.000 0.336 193 F C 0.530 176.364 175.800 0.056 0.000 1.114 193 F CA -0.080 57.945 58.000 0.042 0.000 0.987 193 F CB 2.192 41.228 39.000 0.060 0.000 1.130 193 F HN 0.638 nan 8.300 nan 0.000 0.458 194 T N -0.548 114.124 114.554 0.196 0.000 2.769 194 T HA 0.486 4.837 4.350 0.001 0.000 0.306 194 T C -0.895 173.864 174.700 0.098 0.000 1.400 194 T CA -1.211 60.987 62.100 0.163 0.000 1.007 194 T CB 1.627 70.615 68.868 0.200 0.000 1.392 194 T HN 0.482 nan 8.240 nan 0.000 0.500 195 N N 0.008 118.774 118.700 0.111 0.000 2.448 195 N HA 0.294 5.035 4.740 0.001 0.000 0.274 195 N C 0.635 176.234 175.510 0.149 0.000 1.239 195 N CA -0.187 52.918 53.050 0.092 0.000 0.982 195 N CB 0.205 38.756 38.487 0.106 0.000 1.199 195 N HN 0.774 nan 8.380 nan 0.000 0.576 196 D N -1.586 118.905 120.400 0.152 0.000 2.234 196 D HA -0.193 4.448 4.640 0.001 0.000 0.205 196 D C 1.600 178.053 176.300 0.255 0.000 0.962 196 D CA 0.860 54.986 54.000 0.210 0.000 0.855 196 D CB -0.735 40.161 40.800 0.160 0.000 0.951 196 D HN 0.620 nan 8.370 nan 0.000 0.500 197 Y N 1.663 122.039 120.300 0.127 0.000 2.145 197 Y HA -0.100 4.451 4.550 0.001 0.000 0.286 197 Y C 1.980 177.950 175.900 0.117 0.000 1.145 197 Y CA 1.895 60.059 58.100 0.106 0.000 1.148 197 Y CB -0.324 38.186 38.460 0.083 0.000 0.981 197 Y HN -0.084 nan 8.280 nan 0.000 0.507 198 E N -0.256 119.857 120.200 -0.145 0.000 2.153 198 E HA -0.252 4.099 4.350 0.001 0.000 0.194 198 E C 2.043 178.628 176.600 -0.025 0.000 0.988 198 E CA 1.188 57.466 56.400 -0.202 0.000 0.811 198 E CB -0.684 29.037 29.700 0.036 0.000 0.746 198 E HN 0.752 nan 8.360 nan 0.000 0.466 199 W N 1.988 123.236 121.300 -0.087 0.000 2.355 199 W HA -0.210 4.451 4.660 0.001 0.000 0.309 199 W C 0.963 177.451 176.519 -0.052 0.000 1.206 199 W CA 1.243 58.566 57.345 -0.038 0.000 1.284 199 W CB 0.000 29.458 29.460 -0.004 0.000 1.145 199 W HN 0.047 nan 8.180 nan 0.000 0.502 200 D N 0.972 121.301 120.400 -0.119 0.000 2.117 200 D HA -0.203 4.438 4.640 0.001 0.000 0.197 200 D C 2.049 178.198 176.300 -0.251 0.000 0.987 200 D CA 1.444 55.315 54.000 -0.216 0.000 0.829 200 D CB -0.781 39.984 40.800 -0.059 0.000 0.961 200 D HN 0.141 nan 8.370 nan 0.000 0.460 201 L N 0.682 121.720 121.223 -0.309 0.000 2.017 201 L HA -0.093 4.248 4.340 0.001 0.000 0.208 201 L C 2.259 178.997 176.870 -0.221 0.000 1.073 201 L CA 1.319 55.982 54.840 -0.295 0.000 0.745 201 L CB -0.775 41.010 42.059 -0.456 0.000 0.894 201 L HN 0.065 nan 8.230 nan 0.000 0.432 202 L N -1.226 119.875 121.223 -0.203 0.000 1.990 202 L HA -0.275 4.066 4.340 0.001 0.000 0.213 202 L C 2.414 179.148 176.870 -0.226 0.000 1.072 202 L CA 1.849 56.594 54.840 -0.158 0.000 0.755 202 L CB -0.297 41.732 42.059 -0.049 0.000 0.889 202 L HN 0.297 nan 8.230 nan 0.000 0.432 203 L N -0.953 120.053 121.223 -0.361 0.000 2.083 203 L HA -0.211 4.130 4.340 0.001 0.000 0.209 203 L C 2.824 179.564 176.870 -0.217 0.000 1.083 203 L CA 1.373 56.011 54.840 -0.337 0.000 0.752 203 L CB -0.738 41.004 42.059 -0.529 0.000 0.899 203 L HN 0.405 nan 8.230 nan 0.000 0.433 204 S N 0.191 115.768 115.700 -0.205 0.000 2.359 204 S HA -0.207 4.263 4.470 0.001 0.000 0.224 204 S C 1.991 176.506 174.600 -0.142 0.000 1.035 204 S CA 1.524 59.637 58.200 -0.146 0.000 1.018 204 S CB -0.002 63.125 63.200 -0.122 0.000 0.876 204 S HN 0.383 nan 8.310 nan 0.000 0.448 205 K N 0.109 120.412 120.400 -0.161 0.000 2.262 205 K HA 0.038 4.359 4.320 0.001 0.000 0.200 205 K C 2.327 178.789 176.600 -0.230 0.000 1.049 205 K CA 1.342 57.531 56.287 -0.164 0.000 0.979 205 K CB -0.257 32.157 32.500 -0.143 0.000 0.773 205 K HN 0.651 nan 8.250 nan 0.000 0.474 206 T N -2.239 112.136 114.554 -0.299 0.000 2.985 206 T HA 0.053 4.404 4.350 0.001 0.000 0.266 206 T C 1.657 176.060 174.700 -0.495 0.000 1.076 206 T CA 0.794 62.577 62.100 -0.529 0.000 1.135 206 T CB -0.107 68.309 68.868 -0.753 0.000 0.890 206 T HN 0.337 nan 8.240 nan 0.000 0.480 207 G N 0.189 108.834 108.800 -0.258 0.000 2.162 207 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 207 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 207 G C -0.047 174.859 174.900 0.009 0.000 0.976 207 G CA -0.023 44.998 45.100 -0.132 0.000 0.655 207 G HN 0.483 nan 8.290 nan 0.000 0.533 208 W N 1.662 122.902 121.300 -0.101 0.000 2.161 208 W HA 0.656 5.316 4.660 0.001 0.000 0.344 208 W C 1.134 177.578 176.519 -0.125 0.000 1.262 208 W CA -0.466 56.821 57.345 -0.097 0.000 1.270 208 W CB 0.887 30.292 29.460 -0.093 0.000 1.126 208 W HN 0.519 nan 8.180 nan 0.000 0.598 209 S N -0.322 115.466 115.700 0.146 0.000 2.687 209 S HA 0.168 4.638 4.470 0.001 0.000 0.283 209 S C 0.955 175.569 174.600 0.024 0.000 1.170 209 S CA -0.421 57.800 58.200 0.036 0.000 1.008 209 S CB 1.875 65.092 63.200 0.029 0.000 1.026 209 S HN 0.582 nan 8.310 nan 0.000 0.541 210 E N 1.118 121.353 120.200 0.057 0.000 2.130 210 E HA -0.205 4.146 4.350 0.001 0.000 0.196 210 E C 1.967 178.650 176.600 0.139 0.000 0.998 210 E CA 1.463 57.999 56.400 0.227 0.000 0.806 210 E CB -0.651 29.259 29.700 0.350 0.000 0.738 210 E HN 0.805 nan 8.360 nan 0.000 0.459 211 A N 1.283 124.131 122.820 0.047 0.000 1.902 211 A HA -0.220 4.101 4.320 0.001 0.000 0.217 211 A C 1.890 179.418 177.584 -0.092 0.000 1.181 211 A CA 1.765 53.795 52.037 -0.011 0.000 0.623 211 A CB -0.564 18.428 19.000 -0.013 0.000 0.818 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 D N -0.184 120.122 120.400 -0.158 0.000 2.123 212 D HA -0.122 4.519 4.640 0.001 0.000 0.196 212 D C 2.078 178.049 176.300 -0.548 0.000 0.992 212 D CA 1.621 55.384 54.000 -0.395 0.000 0.833 212 D CB -0.311 40.151 40.800 -0.564 0.000 0.954 212 D HN 0.267 nan 8.370 nan 0.000 0.455 213 V N 1.203 120.919 119.914 -0.331 0.000 2.323 213 V HA -0.197 3.924 4.120 0.001 0.000 0.244 213 V C 2.424 178.455 176.094 -0.106 0.000 1.041 213 V CA 1.059 63.237 62.300 -0.202 0.000 1.025 213 V CB -0.308 31.648 31.823 0.221 0.000 0.656 213 V HN 0.155 nan 8.190 nan 0.000 0.451 214 M N 0.302 119.882 119.600 -0.033 0.000 2.279 214 M HA -0.073 4.408 4.480 0.001 0.000 0.264 214 M C 2.205 178.453 176.300 -0.086 0.000 1.062 214 M CA 1.804 57.076 55.300 -0.047 0.000 1.099 214 M CB -1.585 31.001 32.600 -0.022 0.000 1.394 214 M HN 0.404 nan 8.290 nan 0.000 0.426 215 A N -0.525 122.225 122.820 -0.117 0.000 2.168 215 A HA -0.102 4.219 4.320 0.001 0.000 0.215 215 A C 1.937 179.448 177.584 -0.121 0.000 1.152 215 A CA 0.977 52.944 52.037 -0.116 0.000 0.716 215 A CB -0.344 18.578 19.000 -0.129 0.000 0.794 215 A HN 0.656 nan 8.150 nan 0.000 0.465 216 Q N -0.844 118.872 119.800 -0.141 0.000 2.280 216 Q HA 0.352 4.693 4.340 0.001 0.000 0.228 216 Q C 0.263 176.209 176.000 -0.089 0.000 0.857 216 Q CA 0.047 55.782 55.803 -0.114 0.000 0.939 216 Q CB 0.542 29.190 28.738 -0.151 0.000 1.114 216 Q HN 0.861 nan 8.270 nan 0.000 0.514 217 I N -3.471 117.036 120.570 -0.104 0.000 2.892 217 I HA 0.454 4.625 4.170 0.001 0.000 0.306 217 I C -0.405 175.620 176.117 -0.153 0.000 1.078 217 I CA -0.906 60.316 61.300 -0.130 0.000 1.032 217 I CB 2.059 39.994 38.000 -0.107 0.000 1.229 217 I HN -0.278 nan 8.210 nan 0.000 0.435 218 D N 2.081 122.355 120.400 -0.211 0.000 2.271 218 D HA 0.248 4.889 4.640 0.001 0.000 0.206 218 D C -0.089 176.094 176.300 -0.195 0.000 0.967 218 D CA 1.268 55.141 54.000 -0.212 0.000 0.867 218 D CB 0.586 41.219 40.800 -0.280 0.000 0.960 218 D HN 0.381 nan 8.370 nan 0.000 0.509 219 L N -0.341 120.758 121.223 -0.207 0.000 2.611 219 L HA 0.290 4.631 4.340 0.001 0.000 0.260 219 L C -1.259 175.505 176.870 -0.177 0.000 0.924 219 L CA -0.635 54.114 54.840 -0.152 0.000 0.901 219 L CB 2.062 44.073 42.059 -0.080 0.000 1.369 219 L HN -0.310 nan 8.230 nan 0.000 0.415 220 R N 3.724 124.099 120.500 -0.208 0.000 2.294 220 R HA 0.812 5.152 4.340 0.001 0.000 0.319 220 R C -1.765 174.336 176.300 -0.331 0.000 0.984 220 R CA -0.505 55.412 56.100 -0.304 0.000 0.861 220 R CB 1.405 31.455 30.300 -0.416 0.000 1.104 220 R HN 0.504 nan 8.270 nan 0.000 0.451 221 V N 4.218 123.900 119.914 -0.387 0.000 2.407 221 V HA 0.338 4.459 4.120 0.001 0.000 0.291 221 V C -0.643 175.302 176.094 -0.248 0.000 1.018 221 V CA -0.602 61.489 62.300 -0.349 0.000 0.842 221 V CB 1.866 33.389 31.823 -0.500 0.000 0.996 221 V HN 0.853 nan 8.190 nan 0.000 0.426 222 T N 2.780 117.175 114.554 -0.264 0.000 2.892 222 T HA 0.351 4.702 4.350 0.001 0.000 0.311 222 T C 0.257 174.835 174.700 -0.203 0.000 1.033 222 T CA -0.509 61.454 62.100 -0.229 0.000 0.991 222 T CB 1.067 69.735 68.868 -0.333 0.000 0.981 222 T HN 0.840 nan 8.240 nan 0.000 0.457 223 T N 1.407 115.841 114.554 -0.200 0.000 2.918 223 T HA 0.455 4.806 4.350 0.001 0.000 0.302 223 T C 0.595 175.223 174.700 -0.120 0.000 1.045 223 T CA -0.686 61.255 62.100 -0.266 0.000 1.114 223 T CB 0.429 69.092 68.868 -0.342 0.000 0.965 223 T HN 0.497 nan 8.240 nan 0.000 0.540 224 L N 2.232 123.394 121.223 -0.102 0.000 3.202 224 L HA 0.409 4.750 4.340 0.001 0.000 0.278 224 L C 1.684 178.554 176.870 0.000 0.000 1.268 224 L CA -0.393 54.440 54.840 -0.013 0.000 1.034 224 L CB -0.744 41.337 42.059 0.035 0.000 1.407 224 L HN 1.216 nan 8.230 nan 0.000 0.581 225 G N 2.278 111.065 108.800 -0.021 0.000 2.622 225 G HA2 -0.324 3.637 3.960 0.001 0.000 0.307 225 G HA3 -0.324 3.637 3.960 0.001 0.000 0.307 225 G C -1.302 173.594 174.900 -0.006 0.000 1.226 225 G CA 0.408 45.503 45.100 -0.007 0.000 0.997 225 G HN 0.324 nan 8.290 nan 0.000 0.551 226 P HA 0.095 nan 4.420 nan 0.000 0.237 226 P C 1.138 178.459 177.300 0.034 0.000 1.178 226 P CA 1.469 64.578 63.100 0.015 0.000 0.766 226 P CB 0.043 31.752 31.700 0.014 0.000 0.876 227 K N -0.309 120.120 120.400 0.048 0.000 2.444 227 K HA 0.253 4.574 4.320 0.001 0.000 0.193 227 K C 1.064 177.760 176.600 0.160 0.000 1.024 227 K CA 0.512 56.862 56.287 0.105 0.000 1.077 227 K CB -0.067 32.490 32.500 0.096 0.000 0.833 227 K HN 0.138 nan 8.250 nan 0.000 0.517 228 G N -0.030 108.784 108.800 0.024 0.000 2.578 228 G HA2 -0.242 3.719 3.960 0.001 0.000 0.232 228 G HA3 -0.242 3.719 3.960 0.001 0.000 0.232 228 G C -1.077 173.686 174.900 -0.229 0.000 1.176 228 G CA -0.285 44.751 45.100 -0.108 0.000 0.968 228 G HN 0.302 nan 8.290 nan 0.000 0.583 229 V N 0.901 120.580 119.914 -0.391 0.000 2.969 229 V HA 0.644 4.765 4.120 0.001 0.000 0.304 229 V C -1.789 174.135 176.094 -0.283 0.000 1.192 229 V CA -0.507 61.579 62.300 -0.356 0.000 0.962 229 V CB 2.103 33.608 31.823 -0.530 0.000 1.045 229 V HN 0.863 nan 8.190 nan 0.000 0.428 230 D N 4.826 125.141 120.400 -0.141 0.000 2.193 230 D HA 0.618 5.259 4.640 0.001 0.000 0.244 230 D C -0.811 175.403 176.300 -0.143 0.000 1.064 230 D CA 0.175 54.134 54.000 -0.069 0.000 0.845 230 D CB 1.824 42.593 40.800 -0.051 0.000 1.148 230 D HN 0.407 nan 8.370 nan 0.000 0.464 231 L N 2.255 123.417 121.223 -0.101 0.000 2.298 231 L HA 0.445 4.786 4.340 0.001 0.000 0.284 231 L C -0.537 176.283 176.870 -0.083 0.000 1.013 231 L CA -0.769 54.006 54.840 -0.109 0.000 0.824 231 L CB 1.756 43.783 42.059 -0.054 0.000 1.221 231 L HN 0.022 nan 8.230 nan 0.000 0.418 232 V N 2.230 122.070 119.914 -0.124 0.000 2.487 232 V HA 0.428 4.549 4.120 0.001 0.000 0.298 232 V C 0.075 176.110 176.094 -0.098 0.000 1.028 232 V CA -0.825 61.410 62.300 -0.109 0.000 0.860 232 V CB 1.689 33.422 31.823 -0.151 0.000 0.991 232 V HN 0.662 nan 8.190 nan 0.000 0.427 233 E N 4.888 125.048 120.200 -0.066 0.000 2.314 233 E HA 0.279 4.629 4.350 0.001 0.000 0.262 233 E C -1.758 174.804 176.600 -0.063 0.000 1.093 233 E CA -1.765 54.597 56.400 -0.063 0.000 0.908 233 E CB 1.328 31.002 29.700 -0.043 0.000 1.091 233 E HN 0.384 nan 8.360 nan 0.000 0.425 234 P HA -0.170 nan 4.420 nan 0.000 0.220 234 P C 0.088 177.363 177.300 -0.042 0.000 1.144 234 P CA 1.095 64.160 63.100 -0.058 0.000 0.800 234 P CB 0.191 31.853 31.700 -0.063 0.000 0.772 235 D N -0.264 120.114 120.400 -0.037 0.000 2.126 235 D HA -0.113 4.528 4.640 0.001 0.000 0.190 235 D C 1.523 177.811 176.300 -0.020 0.000 1.001 235 D CA 1.658 55.642 54.000 -0.027 0.000 0.841 235 D CB -1.125 39.661 40.800 -0.023 0.000 0.949 235 D HN 0.159 nan 8.370 nan 0.000 0.446 236 G N 0.330 109.119 108.800 -0.018 0.000 3.005 236 G HA2 0.334 4.295 3.960 0.001 0.000 0.342 236 G HA3 0.334 4.295 3.960 0.001 0.000 0.342 236 G C -0.305 174.582 174.900 -0.022 0.000 1.101 236 G CA -0.503 44.582 45.100 -0.026 0.000 1.225 236 G HN -0.098 nan 8.290 nan 0.000 0.462 237 T N 2.043 116.586 114.554 -0.019 0.000 2.866 237 T HA 0.172 4.523 4.350 0.001 0.000 0.293 237 T C 0.533 175.223 174.700 -0.016 0.000 1.005 237 T CA 0.747 62.840 62.100 -0.013 0.000 1.162 237 T CB 0.504 69.366 68.868 -0.011 0.000 0.968 237 T HN 0.319 nan 8.240 nan 0.000 0.530 238 T N 4.594 119.144 114.554 -0.007 0.000 2.792 238 T HA 0.521 4.872 4.350 0.001 0.000 0.280 238 T C 0.163 174.874 174.700 0.018 0.000 0.990 238 T CA -0.539 61.558 62.100 -0.005 0.000 0.960 238 T CB 0.702 69.566 68.868 -0.006 0.000 0.939 238 T HN 0.420 nan 8.240 nan 0.000 0.439 239 I N 3.496 124.078 120.570 0.020 0.000 2.359 239 I HA 0.323 4.494 4.170 0.001 0.000 0.294 239 I C 0.133 176.287 176.117 0.061 0.000 0.987 239 I CA -0.812 60.512 61.300 0.039 0.000 1.225 239 I CB 1.052 39.069 38.000 0.028 0.000 1.366 239 I HN 0.551 nan 8.210 nan 0.000 0.466 240 H N 6.511 125.573 119.070 -0.013 0.000 2.495 240 H HA 0.596 5.152 4.556 0.001 0.000 0.348 240 H C -1.736 173.593 175.328 0.002 0.000 1.113 240 H CA -0.544 55.495 56.048 -0.015 0.000 1.195 240 H CB 2.126 31.881 29.762 -0.012 0.000 1.521 240 H HN 0.279 nan 8.280 nan 0.000 0.509 241 V N 4.391 123.960 119.914 -0.575 0.000 2.531 241 V HA 0.348 4.469 4.120 0.001 0.000 0.301 241 V C 0.758 176.626 176.094 -0.377 0.000 1.034 241 V CA -0.620 61.493 62.300 -0.312 0.000 0.865 241 V CB 1.557 33.265 31.823 -0.191 0.000 0.995 241 V HN 0.941 nan 8.190 nan 0.000 0.424 242 G N 2.589 111.382 108.800 -0.011 0.000 2.537 242 G HA2 0.526 4.486 3.960 0.001 0.000 0.273 242 G HA3 0.526 4.486 3.960 0.001 0.000 0.273 242 G C 0.131 175.128 174.900 0.162 0.000 1.189 242 G CA -0.199 44.962 45.100 0.102 0.000 0.881 242 G HN 1.043 nan 8.290 nan 0.000 0.535 243 V N -1.124 118.842 119.914 0.088 0.000 3.287 243 V HA 0.357 4.478 4.120 0.001 0.000 0.306 243 V C 0.529 176.642 176.094 0.031 0.000 1.103 243 V CA -0.715 61.629 62.300 0.074 0.000 1.159 243 V CB 0.924 32.763 31.823 0.026 0.000 1.036 243 V HN 0.446 nan 8.190 nan 0.000 0.487 244 V N 4.614 124.540 119.914 0.020 0.000 2.432 244 V HA 0.282 4.403 4.120 0.001 0.000 0.271 244 V C -1.928 174.130 176.094 -0.059 0.000 1.046 244 V CA -1.226 61.014 62.300 -0.099 0.000 0.945 244 V CB 0.494 32.291 31.823 -0.043 0.000 0.992 244 V HN 0.939 nan 8.190 nan 0.000 0.471 245 P HA 0.069 nan 4.420 nan 0.000 0.264 245 P C -0.167 177.114 177.300 -0.032 0.000 1.193 245 P CA 0.051 63.122 63.100 -0.047 0.000 0.763 245 P CB 0.401 32.068 31.700 -0.056 0.000 0.810 246 E N 1.923 122.112 120.200 -0.017 0.000 2.319 246 E HA 0.120 4.471 4.350 0.001 0.000 0.268 246 E C 0.217 176.812 176.600 -0.009 0.000 1.050 246 E CA -0.369 56.026 56.400 -0.008 0.000 0.878 246 E CB 0.703 30.402 29.700 -0.002 0.000 1.066 246 E HN 0.442 nan 8.360 nan 0.000 0.406 247 T N -1.162 113.391 114.554 -0.003 0.000 3.037 247 T HA 0.117 4.468 4.350 0.001 0.000 0.251 247 T C 0.711 175.412 174.700 0.000 0.000 1.079 247 T CA 0.395 62.493 62.100 -0.002 0.000 1.067 247 T CB -0.152 68.717 68.868 0.001 0.000 0.948 247 T HN 0.549 nan 8.240 nan 0.000 0.496 248 S N 0.028 115.730 115.700 0.004 0.000 2.570 248 S HA 0.497 4.968 4.470 0.001 0.000 0.270 248 S C -1.672 172.930 174.600 0.003 0.000 1.149 248 S CA -1.053 57.148 58.200 0.003 0.000 0.837 248 S CB 1.825 65.030 63.200 0.008 0.000 1.124 248 S HN 0.243 nan 8.310 nan 0.000 0.465 249 Q N 1.551 121.349 119.800 -0.003 0.000 2.560 249 Q HA 0.366 4.706 4.340 0.001 0.000 0.238 249 Q C 0.157 176.156 176.000 -0.002 0.000 1.079 249 Q CA -0.458 55.343 55.803 -0.003 0.000 0.866 249 Q CB 1.039 29.770 28.738 -0.011 0.000 1.153 249 Q HN 0.832 nan 8.270 nan 0.000 0.530 250 T N 0.604 115.163 114.554 0.009 0.000 2.781 250 T HA -0.061 4.290 4.350 0.001 0.000 0.252 250 T C 0.170 174.880 174.700 0.016 0.000 1.039 250 T CA 0.944 63.051 62.100 0.013 0.000 1.147 250 T CB 0.116 68.998 68.868 0.023 0.000 0.865 250 T HN 0.538 nan 8.240 nan 0.000 0.423 251 D N 0.652 121.067 120.400 0.026 0.000 2.738 251 D HA 0.231 4.871 4.640 0.001 0.000 0.218 251 D C -2.516 173.814 176.300 0.048 0.000 1.345 251 D CA -1.557 52.467 54.000 0.040 0.000 0.943 251 D CB 1.771 42.597 40.800 0.043 0.000 1.514 251 D HN -0.064 nan 8.370 nan 0.000 0.585 252 P HA 0.101 nan 4.420 nan 0.000 0.255 252 P C -0.055 177.296 177.300 0.085 0.000 1.248 252 P CA -0.005 63.130 63.100 0.058 0.000 0.807 252 P CB 0.074 31.806 31.700 0.053 0.000 1.150 253 T N 0.877 115.502 114.554 0.120 0.000 2.871 253 T HA 0.303 4.654 4.350 0.001 0.000 0.296 253 T C 1.489 176.256 174.700 0.111 0.000 0.998 253 T CA 1.343 63.539 62.100 0.161 0.000 1.162 253 T CB -0.336 68.678 68.868 0.243 0.000 0.947 253 T HN 0.358 nan 8.240 nan 0.000 0.536 254 G N 2.182 111.036 108.800 0.091 0.000 2.179 254 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 254 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 254 G C 0.999 175.926 174.900 0.045 0.000 0.977 254 G CA 0.178 45.321 45.100 0.072 0.000 0.641 254 G HN 0.634 nan 8.290 nan 0.000 0.533 255 V N 1.029 120.966 119.914 0.038 0.000 2.307 255 V HA 0.013 4.133 4.120 0.001 0.000 0.245 255 V C 3.091 179.210 176.094 0.041 0.000 1.045 255 V CA 3.146 65.456 62.300 0.017 0.000 1.024 255 V CB -0.992 30.843 31.823 0.020 0.000 0.651 255 V HN 0.693 nan 8.190 nan 0.000 0.449 256 G N -0.327 108.501 108.800 0.047 0.000 2.440 256 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 256 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 256 G C 1.242 176.172 174.900 0.050 0.000 1.154 256 G CA 1.065 46.201 45.100 0.060 0.000 0.767 256 G HN 0.504 nan 8.290 nan 0.000 0.552 257 D N 1.048 121.463 120.400 0.025 0.000 2.117 257 D HA -0.050 4.591 4.640 0.001 0.000 0.197 257 D C 2.825 179.119 176.300 -0.010 0.000 0.987 257 D CA 1.295 55.297 54.000 0.005 0.000 0.829 257 D CB -0.477 40.350 40.800 0.045 0.000 0.961 257 D HN 0.317 nan 8.370 nan 0.000 0.460 258 A N 0.517 123.332 122.820 -0.009 0.000 1.898 258 A HA -0.150 4.171 4.320 0.001 0.000 0.216 258 A C 2.122 179.646 177.584 -0.100 0.000 1.181 258 A CA 0.994 52.976 52.037 -0.091 0.000 0.620 258 A CB -1.032 17.826 19.000 -0.238 0.000 0.819 258 A HN 0.240 nan 8.150 nan 0.000 0.442 259 F N 0.960 120.832 119.950 -0.131 0.000 2.065 259 F HA -0.248 4.280 4.527 0.001 0.000 0.298 259 F C 2.380 178.113 175.800 -0.113 0.000 1.112 259 F CA 2.222 60.160 58.000 -0.103 0.000 1.212 259 F CB -0.316 38.630 39.000 -0.089 0.000 0.975 259 F HN 0.135 nan 8.300 nan 0.000 0.476 260 R N 0.296 120.673 120.500 -0.205 0.000 2.103 260 R HA -0.180 4.160 4.340 0.001 0.000 0.242 260 R C 2.492 178.575 176.300 -0.361 0.000 1.142 260 R CA 1.526 57.335 56.100 -0.485 0.000 0.960 260 R CB -1.007 28.921 30.300 -0.619 0.000 0.858 260 R HN 0.443 nan 8.270 nan 0.000 0.439 261 A N 0.617 123.294 122.820 -0.238 0.000 1.873 261 A HA -0.058 4.263 4.320 0.001 0.000 0.215 261 A C 2.426 179.885 177.584 -0.209 0.000 1.186 261 A CA 1.696 53.632 52.037 -0.169 0.000 0.616 261 A CB -1.204 17.755 19.000 -0.069 0.000 0.823 261 A HN 0.470 nan 8.150 nan 0.000 0.442 262 G N -1.085 107.565 108.800 -0.251 0.000 2.421 262 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 262 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 262 G C 1.480 176.211 174.900 -0.282 0.000 1.171 262 G CA 1.182 46.122 45.100 -0.267 0.000 0.775 262 G HN 0.487 nan 8.290 nan 0.000 0.543 263 F N 1.379 120.993 119.950 -0.559 0.000 2.069 263 F HA -0.051 4.477 4.527 0.001 0.000 0.298 263 F C 2.465 178.075 175.800 -0.316 0.000 1.113 263 F CA 1.477 59.169 58.000 -0.513 0.000 1.214 263 F CB -0.361 38.194 39.000 -0.741 0.000 0.978 263 F HN 0.050 nan 8.300 nan 0.000 0.474 264 L N -0.527 120.474 121.223 -0.370 0.000 2.083 264 L HA -0.220 4.121 4.340 0.001 0.000 0.209 264 L C 2.338 179.026 176.870 -0.305 0.000 1.083 264 L CA 1.698 56.312 54.840 -0.377 0.000 0.752 264 L CB -1.181 40.767 42.059 -0.184 0.000 0.899 264 L HN 0.184 nan 8.230 nan 0.000 0.433 265 T N -0.296 114.105 114.554 -0.254 0.000 2.746 265 T HA -0.138 4.213 4.350 0.001 0.000 0.267 265 T C 1.854 176.423 174.700 -0.218 0.000 1.039 265 T CA 1.387 63.365 62.100 -0.204 0.000 1.142 265 T CB -0.518 68.232 68.868 -0.197 0.000 0.866 265 T HN 0.572 nan 8.240 nan 0.000 0.444 266 G N 1.735 110.367 108.800 -0.278 0.000 2.418 266 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 266 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 266 G C 1.794 176.527 174.900 -0.278 0.000 1.158 266 G CA 0.295 45.240 45.100 -0.258 0.000 0.771 266 G HN 0.289 nan 8.290 nan 0.000 0.545 267 R N 0.590 120.840 120.500 -0.415 0.000 2.092 267 R HA -0.001 4.340 4.340 0.001 0.000 0.231 267 R C 2.842 179.040 176.300 -0.171 0.000 1.119 267 R CA 1.229 57.129 56.100 -0.333 0.000 0.970 267 R CB -1.191 28.842 30.300 -0.445 0.000 0.864 267 R HN 0.414 nan 8.270 nan 0.000 0.440 268 S N 0.526 116.132 115.700 -0.157 0.000 2.399 268 S HA -0.045 4.426 4.470 0.001 0.000 0.231 268 S C 1.583 176.138 174.600 -0.075 0.000 1.022 268 S CA 1.089 59.235 58.200 -0.090 0.000 0.983 268 S CB 0.008 63.157 63.200 -0.086 0.000 0.803 268 S HN 0.402 nan 8.310 nan 0.000 0.480 269 A N -0.440 122.326 122.820 -0.091 0.000 2.337 269 A HA 0.547 4.867 4.320 0.001 0.000 0.227 269 A C 1.500 179.048 177.584 -0.059 0.000 1.259 269 A CA 0.625 52.623 52.037 -0.066 0.000 0.870 269 A CB -1.031 17.930 19.000 -0.065 0.000 0.927 269 A HN 1.253 nan 8.150 nan 0.000 0.497 270 G N -0.887 107.874 108.800 -0.066 0.000 2.159 270 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 270 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 270 G C 0.177 175.043 174.900 -0.057 0.000 0.977 270 G CA 0.335 45.404 45.100 -0.052 0.000 0.652 270 G HN 0.467 nan 8.290 nan 0.000 0.531 271 L N 0.581 121.755 121.223 -0.082 0.000 2.452 271 L HA 0.531 4.871 4.340 0.001 0.000 0.267 271 L C 1.653 178.476 176.870 -0.079 0.000 1.188 271 L CA 0.010 54.801 54.840 -0.082 0.000 0.821 271 L CB 0.202 42.200 42.059 -0.102 0.000 1.102 271 L HN 0.224 nan 8.230 nan 0.000 0.470 272 G N 0.782 109.552 108.800 -0.051 0.000 2.588 272 G HA2 0.324 4.284 3.960 0.001 0.000 0.278 272 G HA3 0.324 4.284 3.960 0.001 0.000 0.278 272 G C 0.877 175.776 174.900 -0.002 0.000 1.307 272 G CA -0.656 44.431 45.100 -0.021 0.000 1.016 272 G HN 0.627 nan 8.290 nan 0.000 0.503 273 L N -0.943 120.317 121.223 0.061 0.000 2.017 273 L HA -0.070 4.271 4.340 0.001 0.000 0.208 273 L C 2.805 179.770 176.870 0.158 0.000 1.073 273 L CA 1.735 56.680 54.840 0.176 0.000 0.745 273 L CB -0.322 41.841 42.059 0.172 0.000 0.894 273 L HN 0.805 nan 8.230 nan 0.000 0.432 274 E N 0.085 120.320 120.200 0.058 0.000 2.051 274 E HA -0.227 4.123 4.350 0.001 0.000 0.192 274 E C 2.396 178.964 176.600 -0.053 0.000 0.991 274 E CA 1.035 57.434 56.400 -0.002 0.000 0.799 274 E CB 0.162 29.848 29.700 -0.023 0.000 0.748 274 E HN 0.258 nan 8.360 nan 0.000 0.449 275 R N 0.154 120.619 120.500 -0.059 0.000 2.115 275 R HA -0.001 4.340 4.340 0.001 0.000 0.230 275 R C 2.465 178.717 176.300 -0.079 0.000 1.111 275 R CA 0.927 56.967 56.100 -0.102 0.000 0.976 275 R CB -0.465 29.775 30.300 -0.101 0.000 0.870 275 R HN 0.135 nan 8.270 nan 0.000 0.445 276 S N 0.967 116.645 115.700 -0.038 0.000 2.368 276 S HA -0.054 4.416 4.470 0.001 0.000 0.224 276 S C 2.009 176.687 174.600 0.131 0.000 1.029 276 S CA 1.134 59.292 58.200 -0.069 0.000 0.988 276 S CB -0.062 62.929 63.200 -0.348 0.000 0.838 276 S HN 0.447 nan 8.310 nan 0.000 0.462 277 A N 1.172 124.160 122.820 0.280 0.000 2.015 277 A HA -0.105 4.216 4.320 0.001 0.000 0.219 277 A C 2.054 179.709 177.584 0.120 0.000 1.163 277 A CA 1.054 53.250 52.037 0.264 0.000 0.646 277 A CB -0.443 18.710 19.000 0.255 0.000 0.806 277 A HN 0.525 nan 8.150 nan 0.000 0.448 278 Q N -1.067 118.671 119.800 -0.103 0.000 2.046 278 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 278 Q C 2.087 178.104 176.000 0.028 0.000 0.975 278 Q CA 1.378 57.008 55.803 -0.287 0.000 0.836 278 Q CB -0.333 28.000 28.738 -0.675 0.000 0.896 278 Q HN 0.579 nan 8.270 nan 0.000 0.428 279 L N 0.712 121.933 121.223 -0.003 0.000 2.012 279 L HA -0.077 4.264 4.340 0.001 0.000 0.210 279 L C 2.088 178.953 176.870 -0.009 0.000 1.073 279 L CA 2.393 57.248 54.840 0.025 0.000 0.748 279 L CB -1.151 40.886 42.059 -0.037 0.000 0.891 279 L HN 0.193 nan 8.230 nan 0.000 0.431 280 G N -1.479 107.251 108.800 -0.116 0.000 2.469 280 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 280 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 280 G C 1.582 176.547 174.900 0.108 0.000 1.150 280 G CA 1.002 45.921 45.100 -0.302 0.000 0.763 280 G HN 0.501 nan 8.290 nan 0.000 0.561 281 S N -0.013 115.873 115.700 0.310 0.000 2.423 281 S HA -0.046 4.425 4.470 0.001 0.000 0.231 281 S C 2.091 176.815 174.600 0.207 0.000 1.014 281 S CA 0.967 59.376 58.200 0.347 0.000 0.965 281 S CB -0.129 63.290 63.200 0.365 0.000 0.785 281 S HN 0.297 nan 8.310 nan 0.000 0.495 282 L N 1.829 123.164 121.223 0.185 0.000 2.023 282 L HA 0.023 4.364 4.340 0.001 0.000 0.205 282 L C 2.133 179.046 176.870 0.071 0.000 1.073 282 L CA 1.525 56.452 54.840 0.144 0.000 0.745 282 L CB -0.764 41.415 42.059 0.200 0.000 0.900 282 L HN 0.114 nan 8.230 nan 0.000 0.435 283 V N 0.643 120.560 119.914 0.004 0.000 2.324 283 V HA -0.341 3.780 4.120 0.001 0.000 0.250 283 V C 2.858 178.777 176.094 -0.293 0.000 1.060 283 V CA 1.729 63.872 62.300 -0.261 0.000 1.042 283 V CB -1.877 29.710 31.823 -0.393 0.000 0.650 283 V HN 0.615 nan 8.190 nan 0.000 0.450 284 A N -0.334 122.430 122.820 -0.093 0.000 1.873 284 A HA -0.216 4.104 4.320 0.001 0.000 0.218 284 A C 2.490 180.046 177.584 -0.047 0.000 1.193 284 A CA 2.344 54.361 52.037 -0.032 0.000 0.629 284 A CB -0.914 18.155 19.000 0.115 0.000 0.826 284 A HN 0.356 nan 8.150 nan 0.000 0.447 285 V N 0.004 119.913 119.914 -0.008 0.000 2.515 285 V HA -0.153 3.968 4.120 0.001 0.000 0.250 285 V C 2.376 178.467 176.094 -0.004 0.000 1.058 285 V CA 1.712 64.013 62.300 0.002 0.000 1.064 285 V CB -0.412 31.421 31.823 0.018 0.000 0.675 285 V HN 0.578 nan 8.190 nan 0.000 0.461 286 L N -0.806 120.405 121.223 -0.020 0.000 2.079 286 L HA -0.157 4.183 4.340 0.001 0.000 0.210 286 L C 2.451 179.332 176.870 0.018 0.000 1.081 286 L CA 1.457 56.315 54.840 0.029 0.000 0.752 286 L CB -0.578 41.520 42.059 0.065 0.000 0.896 286 L HN 0.247 nan 8.230 nan 0.000 0.433 287 V N -0.273 119.553 119.914 -0.148 0.000 2.379 287 V HA -0.259 3.862 4.120 0.001 0.000 0.245 287 V C 2.321 178.422 176.094 0.012 0.000 1.044 287 V CA 1.320 63.574 62.300 -0.076 0.000 1.036 287 V CB -0.292 31.431 31.823 -0.167 0.000 0.664 287 V HN 0.318 nan 8.190 nan 0.000 0.453 288 L N 0.381 121.604 121.223 -0.001 0.000 2.131 288 L HA -0.151 4.189 4.340 0.001 0.000 0.210 288 L C 2.152 179.039 176.870 0.028 0.000 1.092 288 L CA 1.924 56.774 54.840 0.017 0.000 0.759 288 L CB -0.552 41.513 42.059 0.010 0.000 0.903 288 L HN 0.385 nan 8.230 nan 0.000 0.435 289 E N -0.965 119.258 120.200 0.039 0.000 2.478 289 E HA 0.061 4.412 4.350 0.001 0.000 0.194 289 E C 0.342 176.981 176.600 0.065 0.000 1.045 289 E CA 0.409 56.838 56.400 0.048 0.000 0.868 289 E CB 0.122 29.853 29.700 0.052 0.000 0.885 289 E HN 0.588 nan 8.360 nan 0.000 0.505 290 S N -0.512 115.236 115.700 0.080 0.000 2.648 290 S HA 0.380 4.850 4.470 0.001 0.000 0.305 290 S C -0.177 174.442 174.600 0.032 0.000 1.094 290 S CA -0.943 57.306 58.200 0.082 0.000 0.983 290 S CB 2.048 65.340 63.200 0.154 0.000 1.101 290 S HN -0.091 nan 8.310 nan 0.000 0.514 291 T N 0.737 115.281 114.554 -0.016 0.000 2.767 291 T HA 0.617 4.968 4.350 0.001 0.000 0.288 291 T C 0.458 174.932 174.700 -0.378 0.000 0.963 291 T CA 1.044 63.089 62.100 -0.092 0.000 1.019 291 T CB -0.611 68.255 68.868 -0.004 0.000 0.923 291 T HN 1.949 nan 8.240 nan 0.000 0.468 292 G N 3.317 111.906 108.800 -0.351 0.000 2.661 292 G HA2 -0.131 3.830 3.960 0.001 0.000 0.685 292 G HA3 -0.131 3.830 3.960 0.001 0.000 0.685 292 G C 0.518 175.365 174.900 -0.089 0.000 1.298 292 G CA 0.153 44.970 45.100 -0.471 0.000 0.855 292 G HN 1.181 nan 8.290 nan 0.000 0.560 293 T N -3.313 111.243 114.554 0.004 0.000 3.037 293 T HA 0.290 4.641 4.350 0.001 0.000 0.251 293 T C 1.330 176.190 174.700 0.266 0.000 1.079 293 T CA 1.543 63.725 62.100 0.137 0.000 1.067 293 T CB 0.345 69.295 68.868 0.136 0.000 0.948 293 T HN 0.615 nan 8.240 nan 0.000 0.496 294 Q N -0.086 119.753 119.800 0.065 0.000 2.110 294 Q HA 0.246 4.587 4.340 0.001 0.000 0.232 294 Q C 0.327 176.207 176.000 -0.199 0.000 0.810 294 Q CA -0.142 55.473 55.803 -0.312 0.000 1.083 294 Q CB 0.906 29.215 28.738 -0.716 0.000 1.193 294 Q HN 0.353 nan 8.270 nan 0.000 0.471 295 E N 0.562 120.808 120.200 0.076 0.000 2.501 295 E HA 0.025 4.375 4.350 0.001 0.000 0.200 295 E C -0.067 176.661 176.600 0.212 0.000 1.016 295 E CA -0.050 56.405 56.400 0.092 0.000 0.921 295 E CB 0.371 30.060 29.700 -0.018 0.000 1.034 295 E HN 0.326 nan 8.360 nan 0.000 0.468 296 W N 1.048 122.464 121.300 0.194 0.000 2.283 296 W HA 0.598 5.259 4.660 0.001 0.000 0.341 296 W C -0.252 176.440 176.519 0.288 0.000 1.206 296 W CA -0.731 56.744 57.345 0.218 0.000 1.294 296 W CB 0.128 29.719 29.460 0.218 0.000 1.154 296 W HN -0.268 nan 8.180 nan 0.000 0.613 297 Q N 0.835 120.867 119.800 0.387 0.000 2.351 297 Q HA 0.322 4.663 4.340 0.001 0.000 0.273 297 Q C -1.244 175.028 176.000 0.453 0.000 1.077 297 Q CA -0.649 55.296 55.803 0.236 0.000 0.843 297 Q CB 2.958 31.794 28.738 0.163 0.000 1.367 297 Q HN 0.583 nan 8.270 nan 0.000 0.449 298 W N 3.402 124.765 121.300 0.104 0.000 2.322 298 W HA 0.268 4.929 4.660 0.002 0.000 0.321 298 W C -1.290 175.303 176.519 0.124 0.000 0.991 298 W CA -0.478 56.973 57.345 0.177 0.000 1.448 298 W CB 0.957 30.500 29.460 0.137 0.000 1.239 298 W HN 0.620 nan 8.180 nan 0.000 0.399 299 D N 4.591 124.761 120.400 -0.383 0.000 2.373 299 D HA -0.008 4.632 4.640 0.001 0.000 0.227 299 D C 0.604 176.555 176.300 -0.582 0.000 1.091 299 D CA -0.359 53.440 54.000 -0.335 0.000 0.840 299 D CB 0.834 41.539 40.800 -0.157 0.000 1.060 299 D HN 0.517 nan 8.370 nan 0.000 0.502 300 Y N 4.097 124.078 120.300 -0.532 0.000 2.165 300 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 300 Y C 1.754 177.495 175.900 -0.264 0.000 1.155 300 Y CA 1.672 59.530 58.100 -0.402 0.000 1.164 300 Y CB 0.456 38.844 38.460 -0.120 0.000 0.978 300 Y HN 0.435 nan 8.280 nan 0.000 0.513 301 E N -0.018 120.155 120.200 -0.045 0.000 2.072 301 E HA -0.149 4.202 4.350 0.001 0.000 0.190 301 E C 2.392 178.895 176.600 -0.161 0.000 0.982 301 E CA 0.974 57.334 56.400 -0.067 0.000 0.803 301 E CB -0.443 29.267 29.700 0.017 0.000 0.755 301 E HN 0.566 nan 8.360 nan 0.000 0.453 302 A N 1.424 124.134 122.820 -0.183 0.000 1.933 302 A HA -0.095 4.226 4.320 0.001 0.000 0.218 302 A C 2.390 179.841 177.584 -0.221 0.000 1.175 302 A CA 1.865 53.801 52.037 -0.169 0.000 0.628 302 A CB -0.461 18.455 19.000 -0.141 0.000 0.814 302 A HN 0.262 nan 8.150 nan 0.000 0.444 303 A N -0.037 122.553 122.820 -0.384 0.000 1.877 303 A HA 0.149 4.470 4.320 0.001 0.000 0.216 303 A C 2.523 179.964 177.584 -0.237 0.000 1.186 303 A CA 2.133 53.939 52.037 -0.386 0.000 0.620 303 A CB -1.058 17.491 19.000 -0.751 0.000 0.822 303 A HN 1.049 nan 8.150 nan 0.000 0.443 304 A N -0.797 121.846 122.820 -0.295 0.000 1.902 304 A HA -0.111 4.210 4.320 0.001 0.000 0.217 304 A C 2.506 180.026 177.584 -0.106 0.000 1.181 304 A CA 2.248 54.164 52.037 -0.200 0.000 0.623 304 A CB -1.015 17.842 19.000 -0.238 0.000 0.818 304 A HN 0.614 nan 8.150 nan 0.000 0.443 305 S N -0.706 114.931 115.700 -0.105 0.000 2.356 305 S HA -0.191 4.279 4.470 0.001 0.000 0.223 305 S C 2.215 176.779 174.600 -0.060 0.000 1.032 305 S CA 1.510 59.670 58.200 -0.067 0.000 1.005 305 S CB -0.351 62.811 63.200 -0.063 0.000 0.867 305 S HN 0.598 nan 8.310 nan 0.000 0.449 306 R N 0.073 120.530 120.500 -0.071 0.000 2.075 306 R HA 0.069 4.410 4.340 0.001 0.000 0.232 306 R C 2.410 178.670 176.300 -0.065 0.000 1.126 306 R CA 1.405 57.466 56.100 -0.065 0.000 0.963 306 R CB -0.478 29.788 30.300 -0.056 0.000 0.858 306 R HN 0.424 nan 8.270 nan 0.000 0.435 307 L N 0.013 121.224 121.223 -0.021 0.000 2.046 307 L HA -0.157 4.184 4.340 0.001 0.000 0.208 307 L C 2.667 179.565 176.870 0.048 0.000 1.077 307 L CA 1.184 56.062 54.840 0.064 0.000 0.747 307 L CB -0.545 41.577 42.059 0.105 0.000 0.896 307 L HN 0.238 nan 8.230 nan 0.000 0.432 308 A N 0.332 123.160 122.820 0.013 0.000 1.883 308 A HA -0.188 4.133 4.320 0.001 0.000 0.217 308 A C 2.396 179.970 177.584 -0.015 0.000 1.186 308 A CA 1.930 53.976 52.037 0.014 0.000 0.624 308 A CB -1.419 17.581 19.000 0.001 0.000 0.822 308 A HN 0.453 nan 8.150 nan 0.000 0.444 309 G N -0.960 107.809 108.800 -0.051 0.000 2.442 309 G HA2 -0.000 3.960 3.960 0.001 0.000 0.219 309 G HA3 -0.000 3.960 3.960 0.001 0.000 0.219 309 G C 1.596 176.421 174.900 -0.126 0.000 1.141 309 G CA 1.564 46.620 45.100 -0.073 0.000 0.763 309 G HN 0.892 nan 8.290 nan 0.000 0.554 310 A N -1.096 121.577 122.820 -0.244 0.000 1.997 310 A HA 0.436 4.757 4.320 0.001 0.000 0.212 310 A C 1.771 179.096 177.584 -0.432 0.000 1.178 310 A CA 0.819 52.580 52.037 -0.460 0.000 0.698 310 A CB 0.106 18.606 19.000 -0.834 0.000 0.842 310 A HN 0.349 nan 8.150 nan 0.000 0.458 311 Y N -1.058 119.254 120.300 0.019 0.000 2.471 311 Y HA 0.452 5.003 4.550 0.001 0.000 0.249 311 Y C 1.248 177.168 175.900 0.033 0.000 1.116 311 Y CA -0.334 57.782 58.100 0.026 0.000 1.240 311 Y CB 0.112 38.585 38.460 0.022 0.000 1.251 311 Y HN 0.473 nan 8.280 nan 0.000 0.527 312 G N 0.897 109.776 108.800 0.131 0.000 2.707 312 G HA2 -0.213 3.748 3.960 0.001 0.000 0.686 312 G HA3 -0.213 3.748 3.960 0.001 0.000 0.686 312 G C 0.405 175.370 174.900 0.109 0.000 1.315 312 G CA -0.180 44.983 45.100 0.105 0.000 0.832 312 G HN 0.233 nan 8.290 nan 0.000 0.573 313 E N -0.780 119.478 120.200 0.097 0.000 2.150 313 E HA -0.157 4.194 4.350 0.001 0.000 0.193 313 E C 1.929 178.607 176.600 0.131 0.000 0.985 313 E CA 1.374 57.829 56.400 0.091 0.000 0.814 313 E CB 0.013 29.757 29.700 0.074 0.000 0.752 313 E HN 0.625 nan 8.360 nan 0.000 0.466 314 H N 1.039 120.134 119.070 0.042 0.000 2.276 314 H HA -0.021 4.536 4.556 0.001 0.000 0.301 314 H C 1.959 177.311 175.328 0.040 0.000 1.073 314 H CA 1.908 57.977 56.048 0.037 0.000 1.311 314 H CB -0.429 29.353 29.762 0.033 0.000 1.379 314 H HN 0.124 nan 8.280 nan 0.000 0.494 315 A N 1.258 124.055 122.820 -0.040 0.000 1.869 315 A HA -0.228 4.093 4.320 0.001 0.000 0.218 315 A C 2.724 180.280 177.584 -0.046 0.000 1.203 315 A CA 2.835 54.821 52.037 -0.086 0.000 0.638 315 A CB -1.663 17.363 19.000 0.044 0.000 0.831 315 A HN 0.657 nan 8.150 nan 0.000 0.450 316 A N -0.561 122.276 122.820 0.028 0.000 1.892 316 A HA 0.051 4.372 4.320 0.001 0.000 0.218 316 A C 2.528 180.105 177.584 -0.012 0.000 1.188 316 A CA 2.734 54.780 52.037 0.016 0.000 0.631 316 A CB -1.087 17.925 19.000 0.019 0.000 0.822 316 A HN 1.246 nan 8.150 nan 0.000 0.447 317 A N -0.911 121.909 122.820 0.000 0.000 1.897 317 A HA -0.081 4.240 4.320 0.001 0.000 0.215 317 A C 1.998 179.582 177.584 0.001 0.000 1.181 317 A CA 1.660 53.708 52.037 0.019 0.000 0.620 317 A CB -0.480 18.556 19.000 0.061 0.000 0.821 317 A HN 0.642 nan 8.150 nan 0.000 0.443 318 E N -0.079 120.079 120.200 -0.069 0.000 2.051 318 E HA -0.169 4.182 4.350 0.001 0.000 0.192 318 E C 1.829 178.400 176.600 -0.048 0.000 0.991 318 E CA 1.396 57.740 56.400 -0.094 0.000 0.799 318 E CB -0.215 29.336 29.700 -0.247 0.000 0.748 318 E HN 0.670 nan 8.360 nan 0.000 0.449 319 I N 0.487 121.029 120.570 -0.046 0.000 2.133 319 I HA -0.248 3.922 4.170 0.001 0.000 0.238 319 I C 2.727 178.865 176.117 0.036 0.000 1.074 319 I CA 1.275 62.569 61.300 -0.011 0.000 1.342 319 I CB -0.591 37.410 38.000 0.002 0.000 1.053 319 I HN 0.201 nan 8.210 nan 0.000 0.404 320 V N 0.831 120.759 119.914 0.024 0.000 2.392 320 V HA -0.168 3.953 4.120 0.001 0.000 0.249 320 V C 2.246 178.466 176.094 0.210 0.000 1.059 320 V CA 2.477 64.803 62.300 0.043 0.000 1.051 320 V CB -0.962 30.759 31.823 -0.170 0.000 0.658 320 V HN 0.392 nan 8.190 nan 0.000 0.455 321 A N -0.999 121.903 122.820 0.136 0.000 2.359 321 A HA 0.588 4.909 4.320 0.001 0.000 0.240 321 A C 1.605 179.239 177.584 0.083 0.000 1.306 321 A CA 1.136 53.251 52.037 0.128 0.000 0.898 321 A CB -0.380 18.675 19.000 0.092 0.000 0.956 321 A HN 1.307 nan 8.150 nan 0.000 0.497 322 V N -2.189 117.773 119.914 0.080 0.000 3.570 322 V HA 0.536 4.657 4.120 0.001 0.000 0.257 322 V C 1.190 177.318 176.094 0.055 0.000 1.272 322 V CA 1.091 63.417 62.300 0.043 0.000 1.079 322 V CB -0.766 nan 31.823 nan 0.000 0.829 322 V HN 0.543 nan 8.190 nan 0.000 0.454 323 L N 0.000 121.295 121.223 0.119 0.000 2.949 323 L HA 0.000 4.341 4.340 0.001 0.000 0.249 323 L CA 0.000 54.921 54.840 0.134 0.000 0.813 323 L CB 0.000 42.217 42.059 0.264 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502