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 2pkf_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 LA 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 0.000 176.580 176.600 -0.033 0.000 1.382 -7 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 -7 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 -6 D N 5.437 125.839 120.400 0.003 0.000 2.352 -6 D HA 0.171 4.813 4.640 0.004 0.000 0.245 -6 D C 0.468 176.758 176.300 -0.017 0.000 1.224 -6 D CA 0.075 54.094 54.000 0.032 0.000 0.879 -6 D CB 0.794 41.652 40.800 0.097 0.000 1.057 -6 D HN 0.563 nan 8.370 nan 0.000 0.491 -5 L N 3.303 124.456 121.223 -0.118 0.000 2.500 -5 L HA 0.033 4.376 4.340 0.004 0.000 0.219 -5 L C 0.983 177.857 176.870 0.007 0.000 1.057 -5 L CA 0.058 54.848 54.840 -0.084 0.000 0.854 -5 L CB 0.071 42.045 42.059 -0.142 0.000 1.078 -5 L HN 0.395 nan 8.230 nan 0.000 0.480 -4 Y N -1.375 118.700 120.300 -0.374 0.000 2.449 -4 Y HA 0.222 4.774 4.550 0.004 0.000 0.254 -4 Y C 0.603 176.005 175.900 -0.829 0.000 1.140 -4 Y CA -0.870 56.807 58.100 -0.704 0.000 1.272 -4 Y CB -0.029 37.763 38.460 -1.113 0.000 1.114 -4 Y HN 0.021 nan 8.280 nan 0.000 0.525 -3 F N 0.489 120.523 119.950 0.139 0.000 2.790 -3 F HA 0.265 4.795 4.527 0.004 0.000 0.371 -3 F C 0.531 176.362 175.800 0.051 0.000 1.293 -3 F CA -1.415 56.635 58.000 0.082 0.000 1.205 -3 F CB -0.276 38.763 39.000 0.065 0.000 1.047 -3 F HN -0.129 nan 8.300 nan 0.000 0.510 -2 Q N 0.618 120.498 119.800 0.134 0.000 2.394 -2 Q HA 0.371 4.713 4.340 0.004 0.000 0.248 -2 Q C 0.372 176.422 176.000 0.082 0.000 0.992 -2 Q CA -0.346 55.513 55.803 0.092 0.000 0.888 -2 Q CB 1.248 30.016 28.738 0.049 0.000 1.257 -2 Q HN 0.347 nan 8.270 nan 0.000 0.462 -1 S N 0.400 116.138 115.700 0.063 0.000 2.579 -1 S HA 0.196 4.668 4.470 0.004 0.000 0.275 -1 S C 0.865 175.485 174.600 0.033 0.000 1.345 -1 S CA 0.335 58.563 58.200 0.047 0.000 1.031 -1 S CB 0.670 63.892 63.200 0.036 0.000 0.892 -1 S HN 0.859 nan 8.310 nan 0.000 0.529 0 H N 1.684 120.770 119.070 0.026 0.000 2.506 0 H HA 0.464 5.022 4.556 0.004 0.000 0.289 0 H C 1.343 176.677 175.328 0.010 0.000 1.009 0 H CA 0.805 56.863 56.048 0.017 0.000 1.303 0 H CB -0.021 nan 29.762 nan 0.000 1.453 0 H HN 0.855 nan 8.280 nan 0.000 0.526 1 M N -0.122 119.482 119.600 0.007 0.000 4.494 1 M HA 0.336 4.818 4.480 0.004 0.000 0.546 1 M C -1.442 174.858 176.300 -0.000 0.000 2.065 1 M CA -0.279 55.022 55.300 0.001 0.000 0.552 1 M CB 0.337 32.932 32.600 -0.009 0.000 1.463 1 M HN 0.025 nan 8.290 nan 0.000 0.596 2 T N 2.515 117.073 114.554 0.007 0.000 2.794 2 T HA 0.556 4.908 4.350 0.004 0.000 0.296 2 T C 0.076 174.782 174.700 0.010 0.000 0.949 2 T CA 0.093 62.197 62.100 0.007 0.000 1.101 2 T CB 1.175 70.050 68.868 0.011 0.000 0.905 2 T HN 0.363 nan 8.240 nan 0.000 0.516 3 I N 3.045 123.619 120.570 0.007 0.000 2.315 3 I HA 0.441 4.614 4.170 0.004 0.000 0.291 3 I C 0.535 176.661 176.117 0.014 0.000 1.006 3 I CA -0.691 60.618 61.300 0.015 0.000 1.265 3 I CB 1.010 39.013 38.000 0.004 0.000 1.387 3 I HN 0.605 nan 8.210 nan 0.000 0.475 4 A N 7.103 129.932 122.820 0.014 0.000 2.260 4 A HA 0.611 4.933 4.320 0.004 0.000 0.308 4 A C -0.375 177.213 177.584 0.006 0.000 1.254 4 A CA -0.434 51.602 52.037 -0.002 0.000 0.874 4 A CB 0.522 19.500 19.000 -0.037 0.000 1.153 4 A HN 0.480 nan 8.150 nan 0.000 0.527 5 V N 3.779 123.700 119.914 0.012 0.000 2.333 5 V HA 0.447 4.570 4.120 0.004 0.000 0.274 5 V C 0.730 176.829 176.094 0.009 0.000 1.028 5 V CA -0.068 62.246 62.300 0.024 0.000 0.851 5 V CB 0.892 32.740 31.823 0.043 0.000 1.000 5 V HN 1.007 nan 8.190 nan 0.000 0.456 6 T N 1.849 116.407 114.554 0.007 0.000 2.902 6 T HA 0.922 5.274 4.350 0.004 0.000 0.283 6 T C 0.143 174.890 174.700 0.078 0.000 1.009 6 T CA 0.140 62.244 62.100 0.007 0.000 1.051 6 T CB 1.880 70.702 68.868 -0.076 0.000 0.999 6 T HN 1.450 nan 8.240 nan 0.000 0.474 7 G N 1.199 110.055 108.800 0.094 0.000 2.362 7 G HA2 0.392 4.355 3.960 0.004 0.000 0.288 7 G HA3 0.392 4.355 3.960 0.004 0.000 0.288 7 G C -0.622 174.322 174.900 0.072 0.000 1.305 7 G CA -0.429 44.728 45.100 0.095 0.000 0.910 7 G HN 1.439 nan 8.290 nan 0.000 0.518 8 S N -0.797 114.948 115.700 0.075 0.000 2.565 8 S HA 0.682 5.155 4.470 0.004 0.000 0.276 8 S C 0.048 174.696 174.600 0.080 0.000 1.326 8 S CA -0.365 57.876 58.200 0.068 0.000 1.045 8 S CB 1.122 64.371 63.200 0.081 0.000 0.918 8 S HN 0.731 nan 8.310 nan 0.000 0.505 9 I N 2.266 122.869 120.570 0.056 0.000 2.382 9 I HA 0.649 4.822 4.170 0.004 0.000 0.285 9 I C 0.209 176.431 176.117 0.174 0.000 1.007 9 I CA -0.421 60.927 61.300 0.080 0.000 1.142 9 I CB 1.152 39.070 38.000 -0.135 0.000 1.289 9 I HN 0.919 nan 8.210 nan 0.000 0.453 10 A N 4.182 127.181 122.820 0.299 0.000 2.552 10 A HA 0.947 5.269 4.320 0.004 0.000 0.288 10 A C -0.474 177.325 177.584 0.359 0.000 1.193 10 A CA -0.547 51.669 52.037 0.298 0.000 0.713 10 A CB 2.027 21.166 19.000 0.232 0.000 1.305 10 A HN 0.582 nan 8.150 nan 0.000 0.424 11 T N -1.355 113.381 114.554 0.304 0.000 2.916 11 T HA 0.726 5.078 4.350 0.004 0.000 0.292 11 T C -1.604 173.289 174.700 0.321 0.000 1.055 11 T CA -0.709 61.551 62.100 0.268 0.000 1.009 11 T CB 1.806 70.834 68.868 0.267 0.000 1.118 11 T HN 0.445 nan 8.240 nan 0.000 0.497 12 D N 1.241 121.828 120.400 0.312 0.000 2.408 12 D HA 0.272 4.915 4.640 0.004 0.000 0.243 12 D C -0.614 175.833 176.300 0.244 0.000 1.075 12 D CA -0.429 53.779 54.000 0.348 0.000 0.832 12 D CB 1.187 42.217 40.800 0.383 0.000 1.162 12 D HN 0.653 nan 8.370 nan 0.000 0.515 13 H N 2.275 121.302 119.070 -0.072 0.000 2.638 13 H HA 0.364 4.923 4.556 0.004 0.000 0.303 13 H C -0.342 174.879 175.328 -0.179 0.000 1.034 13 H CA -0.547 55.416 56.048 -0.141 0.000 1.225 13 H CB 1.664 31.345 29.762 -0.136 0.000 1.394 13 H HN 0.133 nan 8.280 nan 0.000 0.477 14 L N 4.875 126.051 121.223 -0.078 0.000 2.305 14 L HA 0.480 4.823 4.340 0.004 0.000 0.284 14 L C -0.280 176.554 176.870 -0.060 0.000 1.013 14 L CA -0.325 54.474 54.840 -0.069 0.000 0.819 14 L CB 1.563 43.606 42.059 -0.026 0.000 1.227 14 L HN 0.473 nan 8.230 nan 0.000 0.417 15 M N 3.213 122.794 119.600 -0.032 0.000 2.602 15 M HA 0.531 5.013 4.480 0.004 0.000 0.312 15 M C -0.587 175.733 176.300 0.034 0.000 1.181 15 M CA -0.552 54.749 55.300 0.002 0.000 0.910 15 M CB 3.068 35.680 32.600 0.019 0.000 1.723 15 M HN 0.465 nan 8.290 nan 0.000 0.459 16 R N 1.710 122.235 120.500 0.043 0.000 2.387 16 R HA 0.488 4.831 4.340 0.004 0.000 0.314 16 R C -1.963 174.398 176.300 0.102 0.000 0.958 16 R CA -0.416 55.708 56.100 0.040 0.000 0.846 16 R CB 1.156 31.453 30.300 -0.005 0.000 1.147 16 R HN 0.627 nan 8.270 nan 0.000 0.447 17 F N 7.933 127.819 119.950 -0.106 0.000 2.385 17 F HA 0.458 4.988 4.527 0.004 0.000 0.360 17 F C -1.744 173.955 175.800 -0.169 0.000 1.122 17 F CA -2.958 54.970 58.000 -0.120 0.000 1.090 17 F CB 1.674 40.552 39.000 -0.204 0.000 1.150 17 F HN 0.528 nan 8.300 nan 0.000 0.472 18 P HA 0.040 nan 4.420 nan 0.000 0.226 18 P C 0.630 177.554 177.300 -0.627 0.000 1.153 18 P CA 0.822 63.627 63.100 -0.492 0.000 0.777 18 P CB 0.220 31.717 31.700 -0.338 0.000 0.794 19 G N -0.125 107.967 108.800 -1.180 0.000 2.782 19 G HA2 0.414 4.376 3.960 0.004 0.000 0.201 19 G HA3 0.414 4.376 3.960 0.004 0.000 0.201 19 G C -0.466 174.211 174.900 -0.371 0.000 1.374 19 G CA -0.662 44.007 45.100 -0.717 0.000 1.039 19 G HN -0.073 nan 8.290 nan 0.000 0.576 20 R N -0.461 120.029 120.500 -0.018 0.000 2.387 20 R HA 0.302 4.644 4.340 0.004 0.000 0.314 20 R C 0.480 176.963 176.300 0.305 0.000 0.958 20 R CA -0.709 55.425 56.100 0.056 0.000 0.846 20 R CB 1.406 31.731 30.300 0.043 0.000 1.147 20 R HN 0.369 nan 8.270 nan 0.000 0.447 21 F N 0.893 120.941 119.950 0.163 0.000 2.202 21 F HA -0.245 4.285 4.527 0.004 0.000 0.301 21 F C 2.598 178.475 175.800 0.128 0.000 1.082 21 F CA 1.634 59.628 58.000 -0.009 0.000 1.313 21 F CB -0.681 38.177 39.000 -0.237 0.000 1.024 21 F HN 0.530 nan 8.300 nan 0.000 0.495 22 S N -0.470 115.389 115.700 0.267 0.000 2.419 22 S HA -0.266 4.206 4.470 0.004 0.000 0.235 22 S C 1.937 176.637 174.600 0.166 0.000 1.019 22 S CA 1.323 59.629 58.200 0.176 0.000 0.982 22 S CB -0.795 62.473 63.200 0.114 0.000 0.789 22 S HN 0.573 nan 8.310 nan 0.000 0.490 23 E N 1.149 121.470 120.200 0.202 0.000 2.085 23 E HA -0.217 4.135 4.350 0.004 0.000 0.194 23 E C 2.296 178.987 176.600 0.152 0.000 0.994 23 E CA 1.524 58.026 56.400 0.171 0.000 0.801 23 E CB -0.144 29.675 29.700 0.199 0.000 0.743 23 E HN 0.740 nan 8.360 nan 0.000 0.453 24 Q N -0.460 119.461 119.800 0.202 0.000 2.302 24 Q HA 0.023 4.366 4.340 0.004 0.000 0.202 24 Q C 2.273 178.306 176.000 0.054 0.000 0.936 24 Q CA 0.315 56.176 55.803 0.096 0.000 0.886 24 Q CB 0.293 29.048 28.738 0.028 0.000 0.986 24 Q HN 0.318 nan 8.270 nan 0.000 0.487 25 L N 0.251 121.541 121.223 0.111 0.000 2.109 25 L HA -0.140 4.202 4.340 0.004 0.000 0.207 25 L C 2.135 179.023 176.870 0.029 0.000 1.086 25 L CA 0.771 55.647 54.840 0.059 0.000 0.760 25 L CB -0.218 41.897 42.059 0.092 0.000 0.910 25 L HN 0.235 nan 8.230 nan 0.000 0.437 26 L N 0.215 121.467 121.223 0.048 0.000 2.012 26 L HA -0.152 4.190 4.340 0.004 0.000 0.210 26 L C -0.131 176.750 176.870 0.019 0.000 1.073 26 L CA 1.224 56.085 54.840 0.035 0.000 0.748 26 L CB -1.764 40.322 42.059 0.045 0.000 0.891 26 L HN 0.321 nan 8.230 nan 0.000 0.431 27 P HA -0.015 nan 4.420 nan 0.000 0.245 27 P C 0.246 177.523 177.300 -0.037 0.000 1.212 27 P CA 0.339 63.440 63.100 0.001 0.000 0.774 27 P CB 0.016 31.719 31.700 0.005 0.000 0.999 28 E N 1.918 122.073 120.200 -0.076 0.000 2.373 28 E HA 0.030 4.383 4.350 0.004 0.000 0.263 28 E C 0.222 176.736 176.600 -0.144 0.000 1.073 28 E CA -0.582 55.695 56.400 -0.205 0.000 0.894 28 E CB 0.197 29.782 29.700 -0.191 0.000 1.008 28 E HN 0.307 nan 8.360 nan 0.000 0.420 29 H N 5.110 124.189 119.070 0.016 0.000 2.761 29 H HA 0.197 4.756 4.556 0.004 0.000 0.284 29 H C 0.590 175.937 175.328 0.031 0.000 1.105 29 H CA -0.275 55.795 56.048 0.036 0.000 1.352 29 H CB 0.237 30.023 29.762 0.041 0.000 1.423 29 H HN 0.498 nan 8.280 nan 0.000 0.464 30 L N 1.878 123.152 121.223 0.085 0.000 2.362 30 L HA -0.134 4.208 4.340 0.004 0.000 0.219 30 L C 1.914 178.747 176.870 -0.062 0.000 1.134 30 L CA 0.661 55.483 54.840 -0.030 0.000 0.807 30 L CB -0.436 41.565 42.059 -0.097 0.000 0.927 30 L HN 0.678 nan 8.230 nan 0.000 0.447 31 H N -0.138 118.982 119.070 0.083 0.000 2.551 31 H HA 0.102 4.660 4.556 0.004 0.000 0.266 31 H C 0.609 175.979 175.328 0.071 0.000 0.977 31 H CA 0.585 56.669 56.048 0.060 0.000 1.163 31 H CB 0.511 30.297 29.762 0.040 0.000 1.381 31 H HN 0.181 nan 8.280 nan 0.000 0.581 32 K N 1.504 122.043 120.400 0.231 0.000 2.834 32 K HA 0.142 4.465 4.320 0.004 0.000 0.259 32 K C -0.699 176.035 176.600 0.224 0.000 1.158 32 K CA -0.206 56.190 56.287 0.182 0.000 1.068 32 K CB 0.744 33.321 32.500 0.128 0.000 1.324 32 K HN -0.036 nan 8.250 nan 0.000 0.552 33 V N -0.425 119.529 119.914 0.068 0.000 3.051 33 V HA 0.487 4.609 4.120 0.004 0.000 0.306 33 V C -0.005 176.065 176.094 -0.040 0.000 1.083 33 V CA -0.164 62.110 62.300 -0.043 0.000 1.104 33 V CB 1.586 33.358 31.823 -0.084 0.000 1.027 33 V HN 0.568 nan 8.190 nan 0.000 0.483 34 S N 3.835 119.468 115.700 -0.110 0.000 2.524 34 S HA 0.606 5.079 4.470 0.004 0.000 0.227 34 S C -0.935 173.543 174.600 -0.203 0.000 1.304 34 S CA -0.654 57.480 58.200 -0.110 0.000 1.185 34 S CB -0.334 62.838 63.200 -0.047 0.000 1.104 34 S HN 0.722 nan 8.310 nan 0.000 0.475 35 L N 3.723 124.787 121.223 -0.266 0.000 2.322 35 L HA 0.717 5.059 4.340 0.004 0.000 0.281 35 L C -0.211 176.290 176.870 -0.615 0.000 1.014 35 L CA -0.620 53.922 54.840 -0.496 0.000 0.815 35 L CB 2.101 43.881 42.059 -0.465 0.000 1.247 35 L HN 0.660 nan 8.230 nan 0.000 0.421 36 S N 1.798 117.007 115.700 -0.818 0.000 2.776 36 S HA 0.635 5.107 4.470 0.004 0.000 0.284 36 S C -1.060 173.157 174.600 -0.639 0.000 1.160 36 S CA -0.657 57.201 58.200 -0.570 0.000 1.051 36 S CB 0.596 63.628 63.200 -0.279 0.000 1.037 36 S HN 0.267 nan 8.310 nan 0.000 0.485 37 F N 2.680 122.534 119.950 -0.160 0.000 2.411 37 F HA 0.504 5.034 4.527 0.005 0.000 0.352 37 F C -0.081 175.731 175.800 0.021 0.000 1.123 37 F CA -1.324 56.540 58.000 -0.227 0.000 1.044 37 F CB 1.539 40.236 39.000 -0.506 0.000 1.135 37 F HN 0.560 nan 8.300 nan 0.000 0.461 38 L N 6.589 128.038 121.223 0.376 0.000 2.342 38 L HA 0.482 4.824 4.340 0.004 0.000 0.285 38 L C -0.219 176.903 176.870 0.420 0.000 1.095 38 L CA -0.339 54.688 54.840 0.312 0.000 0.843 38 L CB -0.122 42.079 42.059 0.238 0.000 1.201 38 L HN 0.420 nan 8.230 nan 0.000 0.445 39 V N 2.176 122.262 119.914 0.288 0.000 2.973 39 V HA 0.684 4.806 4.120 0.004 0.000 0.314 39 V C 0.180 176.346 176.094 0.120 0.000 1.066 39 V CA -0.064 62.386 62.300 0.251 0.000 1.021 39 V CB 1.706 33.648 31.823 0.198 0.000 1.076 39 V HN 0.818 nan 8.190 nan 0.000 0.462 40 D N -1.161 119.280 120.400 0.068 0.000 2.540 40 D HA 0.316 4.959 4.640 0.004 0.000 0.229 40 D C -0.380 175.921 176.300 0.002 0.000 1.250 40 D CA 0.137 54.149 54.000 0.021 0.000 0.817 40 D CB 0.410 41.204 40.800 -0.009 0.000 1.060 40 D HN 0.717 nan 8.370 nan 0.000 0.508 41 D N -0.354 120.050 120.400 0.006 0.000 2.803 41 D HA 0.468 5.111 4.640 0.004 0.000 0.218 41 D C -2.171 174.115 176.300 -0.023 0.000 1.245 41 D CA -0.655 53.336 54.000 -0.016 0.000 0.821 41 D CB 1.910 42.697 40.800 -0.021 0.000 1.626 41 D HN 0.011 nan 8.370 nan 0.000 0.487 42 L N 3.580 124.772 121.223 -0.052 0.000 2.439 42 L HA 0.746 5.089 4.340 0.004 0.000 0.270 42 L C -1.941 174.845 176.870 -0.140 0.000 0.972 42 L CA -0.558 54.231 54.840 -0.084 0.000 0.836 42 L CB 1.840 43.853 42.059 -0.076 0.000 1.255 42 L HN 0.291 nan 8.230 nan 0.000 0.404 43 V N 5.945 125.742 119.914 -0.195 0.000 2.540 43 V HA 0.576 4.699 4.120 0.004 0.000 0.302 43 V C -0.108 175.708 176.094 -0.463 0.000 1.035 43 V CA -0.421 61.690 62.300 -0.316 0.000 0.873 43 V CB 1.811 33.441 31.823 -0.321 0.000 0.992 43 V HN 0.808 nan 8.190 nan 0.000 0.428 44 M N 4.382 123.667 119.600 -0.524 0.000 2.243 44 M HA 0.555 5.037 4.480 0.004 0.000 0.324 44 M C -1.059 174.943 176.300 -0.496 0.000 1.031 44 M CA -0.302 54.660 55.300 -0.564 0.000 0.949 44 M CB 1.627 33.854 32.600 -0.622 0.000 1.615 44 M HN 0.692 nan 8.290 nan 0.000 0.430 45 H N 1.541 120.492 119.070 -0.198 0.000 2.529 45 H HA 0.450 5.008 4.556 0.005 0.000 0.348 45 H C -0.769 174.424 175.328 -0.226 0.000 1.079 45 H CA -1.030 54.898 56.048 -0.200 0.000 1.198 45 H CB 1.749 31.458 29.762 -0.088 0.000 1.521 45 H HN 0.514 nan 8.280 nan 0.000 0.514 46 R N 2.006 122.336 120.500 -0.284 0.000 2.491 46 R HA 0.385 4.727 4.340 0.004 0.000 0.283 46 R C 0.135 176.349 176.300 -0.143 0.000 1.072 46 R CA 0.098 55.904 56.100 -0.489 0.000 1.048 46 R CB 0.885 30.514 30.300 -1.118 0.000 0.983 46 R HN 0.843 nan 8.270 nan 0.000 0.450 47 G N 0.049 108.909 108.800 0.100 0.000 2.694 47 G HA2 0.529 4.492 3.960 0.004 0.000 0.246 47 G HA3 0.529 4.492 3.960 0.004 0.000 0.246 47 G C -0.627 174.467 174.900 0.325 0.000 1.205 47 G CA -0.250 44.980 45.100 0.217 0.000 0.891 47 G HN 0.849 nan 8.290 nan 0.000 0.515 48 G N -2.056 106.881 108.800 0.227 0.000 2.767 48 G HA2 0.223 4.186 3.960 0.004 0.000 0.686 48 G HA3 0.223 4.186 3.960 0.004 0.000 0.686 48 G C 0.965 175.967 174.900 0.170 0.000 1.213 48 G CA 0.319 45.533 45.100 0.190 0.000 0.803 48 G HN 2.045 nan 8.290 nan 0.000 0.603 49 V N -0.423 119.568 119.914 0.128 0.000 2.427 49 V HA 0.172 4.295 4.120 0.004 0.000 0.248 49 V C 2.899 179.067 176.094 0.122 0.000 1.051 49 V CA 2.645 65.013 62.300 0.113 0.000 1.048 49 V CB -1.143 30.732 31.823 0.086 0.000 0.666 49 V HN 2.383 nan 8.190 nan 0.000 0.456 50 A N 1.247 124.137 122.820 0.117 0.000 1.929 50 A HA 0.160 4.482 4.320 0.004 0.000 0.216 50 A C 2.394 180.072 177.584 0.157 0.000 1.176 50 A CA 1.630 53.732 52.037 0.109 0.000 0.628 50 A CB -1.447 17.598 19.000 0.075 0.000 0.816 50 A HN 0.689 nan 8.150 nan 0.000 0.444 51 G N 0.396 109.318 108.800 0.203 0.000 2.446 51 G HA2 -0.303 3.660 3.960 0.004 0.000 0.217 51 G HA3 -0.303 3.660 3.960 0.004 0.000 0.217 51 G C 1.409 176.540 174.900 0.386 0.000 1.168 51 G CA 1.183 46.481 45.100 0.329 0.000 0.771 51 G HN 0.522 nan 8.290 nan 0.000 0.551 52 N N 0.436 119.325 118.700 0.316 0.000 2.084 52 N HA -0.054 4.688 4.740 0.004 0.000 0.190 52 N C 2.338 178.049 175.510 0.335 0.000 1.030 52 N CA 1.170 54.414 53.050 0.324 0.000 0.849 52 N CB -0.401 38.223 38.487 0.229 0.000 1.012 52 N HN 0.327 nan 8.380 nan 0.000 0.423 53 M N 0.332 120.062 119.600 0.217 0.000 2.132 53 M HA -0.039 4.444 4.480 0.004 0.000 0.263 53 M C 2.211 178.606 176.300 0.158 0.000 1.065 53 M CA 1.338 56.727 55.300 0.148 0.000 1.122 53 M CB -0.250 32.386 32.600 0.060 0.000 1.365 53 M HN 0.146 nan 8.290 nan 0.000 0.411 54 A N 0.208 123.136 122.820 0.180 0.000 1.902 54 A HA -0.199 4.123 4.320 0.004 0.000 0.217 54 A C 1.998 179.689 177.584 0.178 0.000 1.181 54 A CA 1.369 53.496 52.037 0.151 0.000 0.623 54 A CB -1.052 18.041 19.000 0.154 0.000 0.818 54 A HN 0.515 nan 8.150 nan 0.000 0.443 55 F N 1.169 121.209 119.950 0.150 0.000 2.065 55 F HA -0.208 4.322 4.527 0.004 0.000 0.298 55 F C 2.504 178.353 175.800 0.080 0.000 1.112 55 F CA 1.714 59.787 58.000 0.121 0.000 1.212 55 F CB -0.495 38.649 39.000 0.240 0.000 0.975 55 F HN 0.248 nan 8.300 nan 0.000 0.476 56 A N 0.540 123.521 122.820 0.268 0.000 1.898 56 A HA -0.121 4.201 4.320 0.004 0.000 0.216 56 A C 2.280 179.839 177.584 -0.041 0.000 1.181 56 A CA 1.877 54.056 52.037 0.238 0.000 0.620 56 A CB -1.225 18.016 19.000 0.401 0.000 0.819 56 A HN 0.525 nan 8.150 nan 0.000 0.442 57 I N -0.232 120.313 120.570 -0.042 0.000 2.226 57 I HA -0.200 3.973 4.170 0.004 0.000 0.245 57 I C 2.697 178.714 176.117 -0.166 0.000 1.100 57 I CA 1.094 62.332 61.300 -0.104 0.000 1.374 57 I CB -0.623 37.340 38.000 -0.061 0.000 1.057 57 I HN 0.392 nan 8.210 nan 0.000 0.413 58 G N 0.566 109.256 108.800 -0.183 0.000 2.459 58 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 58 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 58 G C 1.723 176.420 174.900 -0.339 0.000 1.183 58 G CA 0.938 45.898 45.100 -0.234 0.000 0.776 58 G HN 0.235 nan 8.290 nan 0.000 0.552 59 V N 1.007 120.612 119.914 -0.514 0.000 2.392 59 V HA -0.128 3.994 4.120 0.004 0.000 0.249 59 V C 2.754 178.543 176.094 -0.509 0.000 1.059 59 V CA 1.433 63.389 62.300 -0.575 0.000 1.051 59 V CB -0.341 30.985 31.823 -0.829 0.000 0.658 59 V HN 0.346 nan 8.190 nan 0.000 0.455 60 L N 0.053 120.977 121.223 -0.498 0.000 2.610 60 L HA 0.200 4.543 4.340 0.004 0.000 0.232 60 L C 1.747 178.436 176.870 -0.302 0.000 1.149 60 L CA 0.887 55.391 54.840 -0.560 0.000 0.872 60 L CB -0.524 41.248 42.059 -0.479 0.000 0.992 60 L HN 0.577 nan 8.230 nan 0.000 0.447 61 G N -0.376 108.287 108.800 -0.229 0.000 2.157 61 G HA2 -0.214 3.749 3.960 0.004 0.000 0.248 61 G HA3 -0.214 3.749 3.960 0.004 0.000 0.248 61 G C 0.564 175.398 174.900 -0.110 0.000 0.979 61 G CA -0.185 44.833 45.100 -0.137 0.000 0.650 61 G HN 0.511 nan 8.290 nan 0.000 0.529 62 G N -0.538 108.187 108.800 -0.126 0.000 2.606 62 G HA2 0.490 4.453 3.960 0.004 0.000 0.252 62 G HA3 0.490 4.453 3.960 0.004 0.000 0.252 62 G C -0.106 174.751 174.900 -0.070 0.000 1.206 62 G CA -0.336 44.708 45.100 -0.093 0.000 0.861 62 G HN 0.224 nan 8.290 nan 0.000 0.561 63 E N -0.462 119.710 120.200 -0.047 0.000 2.167 63 E HA 0.390 4.742 4.350 0.004 0.000 0.284 63 E C -0.739 175.850 176.600 -0.019 0.000 1.016 63 E CA -0.339 56.044 56.400 -0.028 0.000 0.817 63 E CB 1.828 31.519 29.700 -0.015 0.000 1.080 63 E HN 0.194 nan 8.360 nan 0.000 0.397 64 V N 1.363 121.271 119.914 -0.010 0.000 2.932 64 V HA 0.712 4.834 4.120 0.004 0.000 0.307 64 V C -1.647 174.463 176.094 0.028 0.000 1.147 64 V CA -0.594 61.708 62.300 0.004 0.000 0.951 64 V CB 2.055 33.875 31.823 -0.005 0.000 1.031 64 V HN 0.696 nan 8.190 nan 0.000 0.426 65 A N 5.818 128.663 122.820 0.041 0.000 2.330 65 A HA 0.811 5.133 4.320 0.004 0.000 0.313 65 A C -1.223 176.399 177.584 0.064 0.000 1.124 65 A CA -0.569 51.511 52.037 0.072 0.000 0.774 65 A CB 1.430 20.483 19.000 0.089 0.000 1.198 65 A HN 1.267 nan 8.150 nan 0.000 0.465 66 L N 3.536 124.807 121.223 0.081 0.000 2.290 66 L HA 0.604 4.947 4.340 0.004 0.000 0.284 66 L C -0.768 176.129 176.870 0.045 0.000 1.078 66 L CA 0.258 55.136 54.840 0.064 0.000 0.815 66 L CB 1.268 43.379 42.059 0.087 0.000 1.162 66 L HN 0.376 nan 8.230 nan 0.000 0.435 67 V N 6.122 126.040 119.914 0.007 0.000 2.380 67 V HA 0.846 4.968 4.120 0.004 0.000 0.272 67 V C 0.357 176.431 176.094 -0.033 0.000 1.011 67 V CA 0.130 62.419 62.300 -0.017 0.000 0.826 67 V CB 0.373 32.151 31.823 -0.075 0.000 1.040 67 V HN 0.996 nan 8.190 nan 0.000 0.441 68 G N 2.469 111.240 108.800 -0.048 0.000 2.663 68 G HA2 0.806 4.769 3.960 0.004 0.000 0.299 68 G HA3 0.806 4.769 3.960 0.004 0.000 0.299 68 G C -1.410 173.425 174.900 -0.109 0.000 1.372 68 G CA -0.126 44.946 45.100 -0.047 0.000 0.781 68 G HN 0.854 nan 8.290 nan 0.000 0.491 69 A N -1.029 121.731 122.820 -0.101 0.000 2.330 69 A HA 1.009 5.332 4.320 0.004 0.000 0.327 69 A C 0.152 177.630 177.584 -0.176 0.000 1.155 69 A CA 0.288 52.253 52.037 -0.120 0.000 0.803 69 A CB 1.254 20.221 19.000 -0.055 0.000 1.208 69 A HN 2.267 nan 8.150 nan 0.000 0.477 70 A N 1.190 123.883 122.820 -0.212 0.000 2.552 70 A HA 0.931 5.254 4.320 0.004 0.000 0.288 70 A C 0.184 177.748 177.584 -0.034 0.000 1.193 70 A CA -0.142 51.783 52.037 -0.186 0.000 0.713 70 A CB 0.809 19.474 19.000 -0.560 0.000 1.305 70 A HN 1.859 nan 8.150 nan 0.000 0.424 71 G N -1.906 106.951 108.800 0.095 0.000 2.552 71 G HA2 0.579 4.542 3.960 0.004 0.000 0.318 71 G HA3 0.579 4.542 3.960 0.004 0.000 0.318 71 G C 0.981 176.001 174.900 0.201 0.000 1.240 71 G CA 0.298 45.486 45.100 0.146 0.000 1.002 71 G HN 1.621 nan 8.290 nan 0.000 0.493 72 A N -0.062 122.867 122.820 0.181 0.000 2.024 72 A HA -0.079 4.243 4.320 0.004 0.000 0.220 72 A C 1.878 179.589 177.584 0.213 0.000 1.164 72 A CA 2.200 54.344 52.037 0.179 0.000 0.643 72 A CB -0.462 18.621 19.000 0.138 0.000 0.806 72 A HN 0.666 nan 8.150 nan 0.000 0.451 73 D N -1.299 119.250 120.400 0.248 0.000 2.392 73 D HA -0.138 4.504 4.640 0.004 0.000 0.228 73 D C 1.235 177.694 176.300 0.265 0.000 1.003 73 D CA 0.268 54.398 54.000 0.218 0.000 0.917 73 D CB -0.651 40.262 40.800 0.188 0.000 0.890 73 D HN 0.426 nan 8.370 nan 0.000 0.532 74 F N 1.467 121.503 119.950 0.143 0.000 2.604 74 F HA 0.192 4.722 4.527 0.004 0.000 0.298 74 F C 2.226 178.116 175.800 0.150 0.000 1.131 74 F CA 0.362 58.451 58.000 0.149 0.000 1.457 74 F CB -0.154 38.891 39.000 0.075 0.000 1.095 74 F HN 0.053 nan 8.300 nan 0.000 0.574 75 A N 0.342 123.206 122.820 0.072 0.000 1.903 75 A HA -0.278 4.045 4.320 0.004 0.000 0.219 75 A C 2.042 179.575 177.584 -0.085 0.000 1.191 75 A CA 2.366 54.394 52.037 -0.015 0.000 0.638 75 A CB -1.030 17.998 19.000 0.047 0.000 0.823 75 A HN 0.400 nan 8.150 nan 0.000 0.451 76 D N -2.214 118.164 120.400 -0.035 0.000 2.144 76 D HA -0.105 4.538 4.640 0.004 0.000 0.200 76 D C 1.685 177.985 176.300 -0.000 0.000 0.978 76 D CA 1.101 55.093 54.000 -0.014 0.000 0.833 76 D CB -0.403 40.391 40.800 -0.010 0.000 0.961 76 D HN 0.723 nan 8.370 nan 0.000 0.470 77 Y N 1.118 121.251 120.300 -0.279 0.000 2.200 77 Y HA -0.187 4.365 4.550 0.004 0.000 0.290 77 Y C 2.619 178.250 175.900 -0.448 0.000 1.137 77 Y CA 0.853 58.761 58.100 -0.319 0.000 1.163 77 Y CB 0.225 38.485 38.460 -0.333 0.000 0.988 77 Y HN -0.167 nan 8.280 nan 0.000 0.518 78 R N 0.647 120.657 120.500 -0.817 0.000 2.096 78 R HA -0.218 4.125 4.340 0.004 0.000 0.240 78 R C 1.521 177.778 176.300 -0.071 0.000 1.139 78 R CA 2.327 58.124 56.100 -0.504 0.000 0.952 78 R CB -0.382 29.693 30.300 -0.375 0.000 0.854 78 R HN 0.387 nan 8.270 nan 0.000 0.436 79 D N -0.190 120.200 120.400 -0.017 0.000 2.144 79 D HA -0.236 4.407 4.640 0.004 0.000 0.199 79 D C 1.552 177.933 176.300 0.134 0.000 0.984 79 D CA 1.011 55.044 54.000 0.055 0.000 0.834 79 D CB -0.643 40.189 40.800 0.053 0.000 0.955 79 D HN 0.460 nan 8.370 nan 0.000 0.465 80 W N 1.665 122.971 121.300 0.009 0.000 2.335 80 W HA -0.179 4.483 4.660 0.004 0.000 0.311 80 W C 1.668 178.264 176.519 0.129 0.000 1.213 80 W CA 0.860 58.243 57.345 0.063 0.000 1.274 80 W CB -0.443 29.049 29.460 0.053 0.000 1.148 80 W HN -0.004 nan 8.180 nan 0.000 0.498 81 L N 0.814 122.186 121.223 0.248 0.000 2.072 81 L HA -0.184 4.159 4.340 0.004 0.000 0.205 81 L C 2.666 179.544 176.870 0.013 0.000 1.079 81 L CA 1.428 56.358 54.840 0.151 0.000 0.752 81 L CB -0.794 41.436 42.059 0.284 0.000 0.906 81 L HN -0.162 nan 8.230 nan 0.000 0.436 82 K N 0.204 120.618 120.400 0.024 0.000 2.152 82 K HA -0.142 4.181 4.320 0.004 0.000 0.206 82 K C 2.118 178.684 176.600 -0.057 0.000 1.048 82 K CA 1.313 57.595 56.287 -0.009 0.000 0.933 82 K CB -0.245 32.258 32.500 0.005 0.000 0.721 82 K HN 0.278 nan 8.250 nan 0.000 0.447 83 A N 0.910 123.680 122.820 -0.083 0.000 2.067 83 A HA -0.098 4.225 4.320 0.004 0.000 0.219 83 A C 1.646 179.113 177.584 -0.194 0.000 1.158 83 A CA 1.186 53.148 52.037 -0.125 0.000 0.661 83 A CB -0.096 18.826 19.000 -0.130 0.000 0.801 83 A HN 0.108 nan 8.150 nan 0.000 0.452 84 R N -1.475 118.877 120.500 -0.246 0.000 2.427 84 R HA 0.323 4.666 4.340 0.004 0.000 0.262 84 R C 1.058 177.223 176.300 -0.225 0.000 0.943 84 R CA 0.739 56.649 56.100 -0.316 0.000 1.081 84 R CB 0.092 30.077 30.300 -0.525 0.000 1.166 84 R HN 0.619 nan 8.270 nan 0.000 0.534 85 G N -0.290 108.425 108.800 -0.141 0.000 2.143 85 G HA2 -0.247 3.715 3.960 0.004 0.000 0.249 85 G HA3 -0.247 3.715 3.960 0.004 0.000 0.249 85 G C -0.062 174.801 174.900 -0.062 0.000 0.981 85 G CA 0.080 45.122 45.100 -0.096 0.000 0.665 85 G HN 0.148 nan 8.290 nan 0.000 0.528 86 V N 1.638 121.526 119.914 -0.043 0.000 2.488 86 V HA 0.327 4.450 4.120 0.004 0.000 0.277 86 V C 0.813 176.926 176.094 0.032 0.000 1.046 86 V CA -0.858 61.447 62.300 0.010 0.000 0.986 86 V CB 1.532 33.390 31.823 0.059 0.000 0.989 86 V HN 0.450 nan 8.190 nan 0.000 0.475 87 N N 3.884 122.608 118.700 0.041 0.000 2.420 87 N HA 0.072 4.815 4.740 0.004 0.000 0.262 87 N C 0.118 175.675 175.510 0.078 0.000 1.144 87 N CA -0.114 52.967 53.050 0.053 0.000 0.952 87 N CB 1.166 39.693 38.487 0.066 0.000 1.081 87 N HN 0.746 nan 8.380 nan 0.000 0.480 88 C N 2.368 121.709 119.300 0.068 0.000 2.881 88 C HA 0.213 4.675 4.460 0.004 0.000 0.290 88 C C 1.267 176.266 174.990 0.016 0.000 1.362 88 C CA -0.631 58.446 59.018 0.097 0.000 1.757 88 C CB -0.720 27.133 27.740 0.187 0.000 2.265 88 C HN 0.666 nan 8.230 nan 0.000 0.600 89 D N 0.909 121.249 120.400 -0.100 0.000 2.218 89 D HA -0.101 4.542 4.640 0.004 0.000 0.204 89 D C 1.393 177.393 176.300 -0.500 0.000 0.976 89 D CA 1.317 55.117 54.000 -0.334 0.000 0.853 89 D CB -0.153 40.333 40.800 -0.524 0.000 0.939 89 D HN 0.618 nan 8.370 nan 0.000 0.481 90 H N -0.659 118.419 119.070 0.014 0.000 2.528 90 H HA 0.231 4.789 4.556 0.004 0.000 0.282 90 H C 0.017 175.329 175.328 -0.026 0.000 1.097 90 H CA -0.195 55.850 56.048 -0.006 0.000 1.121 90 H CB 0.602 30.355 29.762 -0.015 0.000 1.590 90 H HN -0.091 nan 8.280 nan 0.000 0.553 91 V N 2.774 122.694 119.914 0.010 0.000 2.508 91 V HA -0.022 4.101 4.120 0.004 0.000 0.281 91 V C 0.689 176.747 176.094 -0.059 0.000 1.041 91 V CA -0.167 62.090 62.300 -0.072 0.000 1.016 91 V CB 1.449 33.174 31.823 -0.163 0.000 0.984 91 V HN 0.267 nan 8.190 nan 0.000 0.478 92 L N 6.697 127.882 121.223 -0.063 0.000 2.319 92 L HA 0.397 4.739 4.340 0.004 0.000 0.280 92 L C -0.457 176.376 176.870 -0.061 0.000 1.099 92 L CA -0.196 54.621 54.840 -0.038 0.000 0.828 92 L CB 0.400 42.449 42.059 -0.017 0.000 1.150 92 L HN 0.448 nan 8.230 nan 0.000 0.442 93 I N 4.641 125.198 120.570 -0.022 0.000 2.330 93 I HA 0.162 4.334 4.170 0.004 0.000 0.289 93 I C 0.516 176.636 176.117 0.006 0.000 1.001 93 I CA -0.051 61.248 61.300 -0.001 0.000 1.193 93 I CB 1.174 39.202 38.000 0.046 0.000 1.345 93 I HN 0.587 nan 8.210 nan 0.000 0.461 94 S N 4.564 120.264 115.700 0.001 0.000 2.560 94 S HA 0.061 4.534 4.470 0.004 0.000 0.284 94 S C 1.180 175.782 174.600 0.003 0.000 1.327 94 S CA 0.031 58.229 58.200 -0.003 0.000 1.055 94 S CB 0.563 63.755 63.200 -0.013 0.000 0.868 94 S HN 0.606 nan 8.310 nan 0.000 0.506 95 E N 1.539 121.737 120.200 -0.003 0.000 2.371 95 E HA -0.019 4.334 4.350 0.004 0.000 0.194 95 E C 1.483 178.072 176.600 -0.019 0.000 1.012 95 E CA 1.150 57.548 56.400 -0.002 0.000 0.860 95 E CB 0.198 29.899 29.700 0.001 0.000 0.811 95 E HN 0.912 nan 8.360 nan 0.000 0.502 96 T N -2.964 111.566 114.554 -0.039 0.000 3.057 96 T HA 0.380 4.732 4.350 0.004 0.000 0.254 96 T C 0.663 175.278 174.700 -0.143 0.000 0.965 96 T CA -0.028 62.032 62.100 -0.067 0.000 0.978 96 T CB 0.389 69.235 68.868 -0.037 0.000 1.169 96 T HN 0.055 nan 8.240 nan 0.000 0.489 97 A N 1.857 124.613 122.820 -0.108 0.000 2.306 97 A HA 0.681 5.003 4.320 0.004 0.000 0.330 97 A C -0.395 177.129 177.584 -0.100 0.000 1.146 97 A CA -0.739 51.240 52.037 -0.096 0.000 0.827 97 A CB 0.404 19.395 19.000 -0.013 0.000 1.178 97 A HN 0.490 nan 8.150 nan 0.000 0.490 98 H N 0.271 119.510 119.070 0.282 0.000 2.508 98 H HA 0.259 4.817 4.556 0.004 0.000 0.358 98 H C 0.368 175.864 175.328 0.281 0.000 1.212 98 H CA 0.033 56.244 56.048 0.271 0.000 1.356 98 H CB 0.452 30.362 29.762 0.246 0.000 1.525 98 H HN 0.649 nan 8.280 nan 0.000 0.578 99 T N 1.226 116.006 114.554 0.376 0.000 2.946 99 T HA 0.180 4.533 4.350 0.004 0.000 0.311 99 T C 0.696 175.583 174.700 0.311 0.000 1.063 99 T CA -0.148 62.119 62.100 0.278 0.000 1.139 99 T CB 0.174 69.233 68.868 0.318 0.000 0.994 99 T HN 0.655 nan 8.240 nan 0.000 0.547 100 A N 3.663 126.589 122.820 0.176 0.000 2.555 100 A HA 0.349 4.672 4.320 0.004 0.000 0.233 100 A C 0.634 178.377 177.584 0.264 0.000 1.060 100 A CA 0.200 52.327 52.037 0.151 0.000 0.759 100 A CB 0.075 19.125 19.000 0.083 0.000 0.995 100 A HN 0.839 nan 8.150 nan 0.000 0.506 101 R N 1.257 121.939 120.500 0.304 0.000 2.548 101 R HA 0.466 4.809 4.340 0.004 0.000 0.280 101 R C -2.008 174.405 176.300 0.189 0.000 1.061 101 R CA -0.573 55.651 56.100 0.207 0.000 0.915 101 R CB 1.159 31.490 30.300 0.051 0.000 1.210 101 R HN 0.706 nan 8.270 nan 0.000 0.442 102 F N 2.935 122.869 119.950 -0.027 0.000 2.415 102 F HA 0.504 5.033 4.527 0.004 0.000 0.348 102 F C -1.015 174.685 175.800 -0.167 0.000 1.119 102 F CA -0.061 57.819 58.000 -0.200 0.000 1.069 102 F CB 1.897 40.788 39.000 -0.182 0.000 1.124 102 F HN 0.325 nan 8.300 nan 0.000 0.472 103 T N 5.907 119.970 114.554 -0.818 0.000 2.824 103 T HA 0.475 4.827 4.350 0.004 0.000 0.282 103 T C -1.486 172.659 174.700 -0.924 0.000 0.993 103 T CA -0.548 61.156 62.100 -0.660 0.000 0.967 103 T CB 1.035 69.683 68.868 -0.366 0.000 0.960 103 T HN 0.760 nan 8.240 nan 0.000 0.441 104 C N 3.353 122.238 119.300 -0.691 0.000 2.551 104 C HA 0.719 5.181 4.460 0.004 0.000 0.332 104 C C -0.368 174.512 174.990 -0.183 0.000 1.139 104 C CA -0.248 58.474 59.018 -0.494 0.000 1.328 104 C CB 0.410 27.849 27.740 -0.503 0.000 1.903 104 C HN 0.955 nan 8.230 nan 0.000 0.459 105 T N 4.685 119.192 114.554 -0.078 0.000 2.779 105 T HA 0.570 4.923 4.350 0.004 0.000 0.280 105 T C -0.268 174.566 174.700 0.224 0.000 0.987 105 T CA -0.112 62.030 62.100 0.071 0.000 0.966 105 T CB 1.472 70.389 68.868 0.083 0.000 0.933 105 T HN 0.738 nan 8.240 nan 0.000 0.442 106 T N 3.476 118.119 114.554 0.148 0.000 2.807 106 T HA 0.501 4.854 4.350 0.004 0.000 0.279 106 T C -0.152 174.463 174.700 -0.142 0.000 0.993 106 T CA -0.967 61.170 62.100 0.061 0.000 0.970 106 T CB 1.350 70.240 68.868 0.035 0.000 0.950 106 T HN 0.752 nan 8.240 nan 0.000 0.441 107 D N 1.242 121.378 120.400 -0.439 0.000 2.529 107 D HA 0.188 4.830 4.640 0.004 0.000 0.273 107 D C 1.472 177.597 176.300 -0.291 0.000 1.197 107 D CA -0.895 52.764 54.000 -0.569 0.000 1.070 107 D CB 0.294 40.399 40.800 -1.158 0.000 1.134 107 D HN 0.195 nan 8.370 nan 0.000 0.590 108 V N -0.155 119.598 119.914 -0.269 0.000 2.594 108 V HA -0.148 3.975 4.120 0.004 0.000 0.253 108 V C 0.598 176.618 176.094 -0.123 0.000 1.069 108 V CA 1.958 64.151 62.300 -0.178 0.000 1.082 108 V CB -0.548 31.168 31.823 -0.178 0.000 0.680 108 V HN 0.443 nan 8.190 nan 0.000 0.469 109 D N -0.306 120.019 120.400 -0.125 0.000 2.342 109 D HA 0.169 4.812 4.640 0.004 0.000 0.221 109 D C 1.072 177.342 176.300 -0.051 0.000 1.101 109 D CA 0.110 54.068 54.000 -0.071 0.000 0.837 109 D CB 0.578 41.348 40.800 -0.051 0.000 0.938 109 D HN 0.284 nan 8.370 nan 0.000 0.508 110 M N -1.363 118.197 119.600 -0.067 0.000 2.939 110 M HA -0.171 4.311 4.480 0.004 0.000 0.202 110 M C 0.284 176.592 176.300 0.013 0.000 0.592 110 M CA 0.101 55.386 55.300 -0.025 0.000 0.749 110 M CB -2.809 29.790 32.600 -0.003 0.000 2.692 110 M HN 0.067 nan 8.290 nan 0.000 0.382 111 A N 1.211 124.032 122.820 0.002 0.000 2.425 111 A HA 0.466 4.789 4.320 0.004 0.000 0.242 111 A C 0.621 178.347 177.584 0.235 0.000 1.077 111 A CA 0.382 52.489 52.037 0.118 0.000 0.781 111 A CB 0.469 19.580 19.000 0.185 0.000 1.020 111 A HN 0.522 nan 8.150 nan 0.000 0.494 112 Q N 0.091 120.053 119.800 0.270 0.000 2.331 112 Q HA 0.615 4.957 4.340 0.004 0.000 0.272 112 Q C -1.602 174.457 176.000 0.099 0.000 1.062 112 Q CA -0.317 55.632 55.803 0.242 0.000 0.806 112 Q CB 2.490 31.321 28.738 0.155 0.000 1.312 112 Q HN 0.687 nan 8.270 nan 0.000 0.431 113 I N 1.528 122.078 120.570 -0.034 0.000 2.439 113 I HA 0.729 4.902 4.170 0.004 0.000 0.285 113 I C -0.788 175.246 176.117 -0.139 0.000 1.021 113 I CA -0.603 60.591 61.300 -0.178 0.000 1.091 113 I CB 1.813 39.537 38.000 -0.461 0.000 1.242 113 I HN 0.616 nan 8.210 nan 0.000 0.439 114 A N 4.348 127.117 122.820 -0.086 0.000 2.469 114 A HA 0.935 5.258 4.320 0.004 0.000 0.299 114 A C -0.624 176.889 177.584 -0.117 0.000 1.098 114 A CA -0.546 51.378 52.037 -0.188 0.000 0.737 114 A CB 1.974 20.897 19.000 -0.128 0.000 1.312 114 A HN 0.663 nan 8.150 nan 0.000 0.414 115 S N -0.298 115.232 115.700 -0.284 0.000 2.570 115 S HA 0.866 5.339 4.470 0.004 0.000 0.286 115 S C -1.303 173.179 174.600 -0.197 0.000 1.099 115 S CA -0.526 57.628 58.200 -0.076 0.000 0.913 115 S CB 1.075 64.246 63.200 -0.048 0.000 1.085 115 S HN 0.551 nan 8.310 nan 0.000 0.480 116 F N 1.810 121.858 119.950 0.163 0.000 2.460 116 F HA 0.444 4.973 4.527 0.004 0.000 0.341 116 F C -0.736 175.184 175.800 0.200 0.000 1.130 116 F CA -0.894 57.239 58.000 0.222 0.000 0.962 116 F CB 1.447 40.565 39.000 0.197 0.000 1.171 116 F HN 0.777 nan 8.300 nan 0.000 0.436 117 Y N 6.708 127.128 120.300 0.200 0.000 2.402 117 Y HA 0.450 5.002 4.550 0.004 0.000 0.332 117 Y C -1.949 174.035 175.900 0.140 0.000 0.960 117 Y CA -2.939 55.241 58.100 0.133 0.000 1.228 117 Y CB 1.464 39.965 38.460 0.069 0.000 1.120 117 Y HN 0.315 nan 8.280 nan 0.000 0.491 118 P HA 0.035 nan 4.420 nan 0.000 0.219 118 P C 1.151 178.141 177.300 -0.517 0.000 1.150 118 P CA 1.766 64.705 63.100 -0.269 0.000 0.814 118 P CB 0.222 31.839 31.700 -0.139 0.000 0.787 119 G N 1.026 109.184 108.800 -1.070 0.000 2.672 119 G HA2 -0.400 3.563 3.960 0.004 0.000 0.324 119 G HA3 -0.400 3.563 3.960 0.004 0.000 0.324 119 G C 1.367 176.103 174.900 -0.273 0.000 1.286 119 G CA 1.228 45.824 45.100 -0.840 0.000 1.004 119 G HN 0.463 nan 8.290 nan 0.000 0.548 120 A N -0.718 122.028 122.820 -0.123 0.000 2.125 120 A HA 0.189 4.512 4.320 0.004 0.000 0.219 120 A C 2.436 179.978 177.584 -0.069 0.000 1.156 120 A CA 2.361 54.360 52.037 -0.063 0.000 0.671 120 A CB -0.361 18.626 19.000 -0.022 0.000 0.794 120 A HN 1.027 nan 8.150 nan 0.000 0.459 121 M N 0.017 119.568 119.600 -0.080 0.000 2.144 121 M HA -0.183 4.299 4.480 0.004 0.000 0.260 121 M C 1.803 178.074 176.300 -0.047 0.000 1.067 121 M CA 2.049 57.318 55.300 -0.052 0.000 1.095 121 M CB -0.170 32.408 32.600 -0.037 0.000 1.365 121 M HN 0.400 nan 8.290 nan 0.000 0.406 122 S N 0.370 116.031 115.700 -0.064 0.000 2.469 122 S HA -0.120 4.352 4.470 0.004 0.000 0.238 122 S C 1.251 175.827 174.600 -0.040 0.000 0.998 122 S CA 1.071 59.241 58.200 -0.051 0.000 0.957 122 S CB -0.391 62.775 63.200 -0.057 0.000 0.764 122 S HN 0.610 nan 8.310 nan 0.000 0.514 123 E N 1.049 121.227 120.200 -0.037 0.000 2.489 123 E HA 0.216 4.569 4.350 0.004 0.000 0.193 123 E C 1.962 178.554 176.600 -0.014 0.000 1.057 123 E CA 0.276 56.660 56.400 -0.025 0.000 0.866 123 E CB -0.070 29.616 29.700 -0.024 0.000 0.916 123 E HN 0.507 nan 8.360 nan 0.000 0.500 124 A N 2.195 125.007 122.820 -0.013 0.000 2.024 124 A HA -0.239 4.083 4.320 0.004 0.000 0.220 124 A C 2.115 179.693 177.584 -0.009 0.000 1.164 124 A CA 1.310 53.359 52.037 0.020 0.000 0.643 124 A CB -0.585 18.438 19.000 0.038 0.000 0.806 124 A HN 0.273 nan 8.150 nan 0.000 0.451 125 R N -0.467 119.998 120.500 -0.058 0.000 2.249 125 R HA -0.079 4.263 4.340 0.004 0.000 0.230 125 R C 0.588 176.869 176.300 -0.030 0.000 1.121 125 R CA 1.552 57.602 56.100 -0.083 0.000 0.997 125 R CB -0.531 29.735 30.300 -0.056 0.000 0.867 125 R HN 0.383 nan 8.270 nan 0.000 0.465 126 N N 0.748 119.448 118.700 0.000 0.000 2.336 126 N HA 0.147 4.890 4.740 0.004 0.000 0.189 126 N C 0.221 175.756 175.510 0.040 0.000 1.113 126 N CA 0.211 53.270 53.050 0.015 0.000 0.858 126 N CB 0.350 38.843 38.487 0.008 0.000 0.970 126 N HN 0.225 nan 8.380 nan 0.000 0.471 127 I N 1.767 122.386 120.570 0.081 0.000 2.556 127 I HA 0.006 4.179 4.170 0.004 0.000 0.284 127 I C 0.277 176.459 176.117 0.108 0.000 1.114 127 I CA 0.007 61.372 61.300 0.108 0.000 1.418 127 I CB 0.555 38.653 38.000 0.163 0.000 1.394 127 I HN -0.363 nan 8.210 nan 0.000 0.552 128 K N 7.550 127.983 120.400 0.055 0.000 2.293 128 K HA 0.323 4.646 4.320 0.004 0.000 0.267 128 K C 0.614 177.206 176.600 -0.013 0.000 1.010 128 K CA -0.478 55.826 56.287 0.029 0.000 0.875 128 K CB 1.664 34.174 32.500 0.016 0.000 1.106 128 K HN 0.590 nan 8.250 nan 0.000 0.450 129 L N 1.472 122.673 121.223 -0.037 0.000 2.187 129 L HA -0.221 4.122 4.340 0.004 0.000 0.213 129 L C 2.140 178.962 176.870 -0.080 0.000 1.100 129 L CA 1.256 56.039 54.840 -0.094 0.000 0.765 129 L CB -0.457 41.537 42.059 -0.109 0.000 0.904 129 L HN 0.689 nan 8.230 nan 0.000 0.437 130 A N 0.122 122.914 122.820 -0.047 0.000 1.978 130 A HA -0.248 4.074 4.320 0.004 0.000 0.220 130 A C 1.898 179.458 177.584 -0.040 0.000 1.170 130 A CA 2.068 54.082 52.037 -0.038 0.000 0.636 130 A CB -0.434 18.553 19.000 -0.021 0.000 0.810 130 A HN 0.377 nan 8.150 nan 0.000 0.448 131 D N -0.361 120.019 120.400 -0.034 0.000 2.178 131 D HA -0.074 4.569 4.640 0.004 0.000 0.202 131 D C 2.061 178.309 176.300 -0.087 0.000 0.974 131 D CA 1.297 55.289 54.000 -0.014 0.000 0.841 131 D CB -0.382 40.442 40.800 0.040 0.000 0.953 131 D HN 0.265 nan 8.370 nan 0.000 0.478 132 V N 0.802 120.576 119.914 -0.233 0.000 2.295 132 V HA -0.198 3.924 4.120 0.004 0.000 0.246 132 V C 2.696 178.652 176.094 -0.230 0.000 1.049 132 V CA 1.017 63.027 62.300 -0.483 0.000 1.024 132 V CB -0.522 31.028 31.823 -0.456 0.000 0.648 132 V HN 0.052 nan 8.190 nan 0.000 0.447 133 V N -0.247 119.589 119.914 -0.130 0.000 2.343 133 V HA -0.268 3.855 4.120 0.004 0.000 0.247 133 V C 2.684 178.757 176.094 -0.036 0.000 1.051 133 V CA 2.349 64.609 62.300 -0.067 0.000 1.036 133 V CB -0.743 31.053 31.823 -0.046 0.000 0.654 133 V HN 0.618 nan 8.190 nan 0.000 0.451 134 S N -0.332 115.352 115.700 -0.028 0.000 2.383 134 S HA -0.190 4.283 4.470 0.004 0.000 0.229 134 S C 2.046 176.659 174.600 0.022 0.000 1.030 134 S CA 1.731 59.930 58.200 -0.001 0.000 1.002 134 S CB -0.233 62.972 63.200 0.007 0.000 0.829 134 S HN 0.630 nan 8.310 nan 0.000 0.467 135 A N 1.183 124.023 122.820 0.033 0.000 1.874 135 A HA 0.239 4.561 4.320 0.004 0.000 0.214 135 A C 1.953 179.584 177.584 0.079 0.000 1.189 135 A CA 1.211 53.301 52.037 0.088 0.000 0.615 135 A CB -0.434 18.694 19.000 0.213 0.000 0.830 135 A HN 0.832 nan 8.150 nan 0.000 0.443 136 I N -5.262 115.332 120.570 0.040 0.000 4.240 136 I HA 0.564 4.737 4.170 0.004 0.000 0.331 136 I C 0.733 176.869 176.117 0.032 0.000 1.381 136 I CA 0.100 61.430 61.300 0.050 0.000 1.136 136 I CB 0.249 38.278 38.000 0.048 0.000 1.137 136 I HN 0.483 nan 8.210 nan 0.000 0.411 137 G N 2.273 111.081 108.800 0.015 0.000 2.796 137 G HA2 -0.193 3.770 3.960 0.004 0.000 0.571 137 G HA3 -0.193 3.770 3.960 0.004 0.000 0.571 137 G C -0.684 174.212 174.900 -0.007 0.000 1.370 137 G CA -0.654 44.452 45.100 0.009 0.000 0.856 137 G HN 0.404 nan 8.290 nan 0.000 0.538 138 K N 1.463 121.861 120.400 -0.003 0.000 2.447 138 K HA 0.238 4.560 4.320 0.004 0.000 0.281 138 K C -1.948 174.653 176.600 0.000 0.000 1.031 138 K CA -0.599 55.686 56.287 -0.004 0.000 1.019 138 K CB 0.363 32.866 32.500 0.005 0.000 0.918 138 K HN 0.257 nan 8.250 nan 0.000 0.476 139 P HA -0.057 nan 4.420 nan 0.000 0.270 139 P C 0.478 177.792 177.300 0.024 0.000 1.223 139 P CA -0.131 62.972 63.100 0.006 0.000 0.785 139 P CB 0.613 32.313 31.700 -0.000 0.000 0.923 140 E N 0.586 120.803 120.200 0.028 0.000 2.150 140 E HA -0.093 4.260 4.350 0.004 0.000 0.193 140 E C -0.083 176.558 176.600 0.067 0.000 0.985 140 E CA 0.803 57.227 56.400 0.039 0.000 0.814 140 E CB 0.061 29.779 29.700 0.030 0.000 0.752 140 E HN 0.178 nan 8.360 nan 0.000 0.466 141 L N -0.122 121.148 121.223 0.077 0.000 2.545 141 L HA 0.323 4.666 4.340 0.004 0.000 0.258 141 L C -1.748 175.188 176.870 0.110 0.000 0.942 141 L CA -0.751 54.164 54.840 0.124 0.000 0.855 141 L CB 2.328 44.484 42.059 0.161 0.000 1.374 141 L HN -0.264 nan 8.230 nan 0.000 0.411 142 V N 5.461 125.465 119.914 0.151 0.000 2.384 142 V HA 0.484 4.606 4.120 0.004 0.000 0.287 142 V C 0.152 176.360 176.094 0.190 0.000 1.020 142 V CA -0.440 61.934 62.300 0.123 0.000 0.850 142 V CB 1.446 33.324 31.823 0.091 0.000 0.987 142 V HN 0.571 nan 8.190 nan 0.000 0.436 143 I N 5.768 126.420 120.570 0.137 0.000 2.352 143 I HA 0.268 4.441 4.170 0.004 0.000 0.290 143 I C -0.127 176.085 176.117 0.158 0.000 1.036 143 I CA -0.249 61.149 61.300 0.163 0.000 1.336 143 I CB 0.944 38.996 38.000 0.086 0.000 1.407 143 I HN 0.386 nan 8.210 nan 0.000 0.497 144 I N 6.760 127.467 120.570 0.228 0.000 2.257 144 I HA 0.239 4.411 4.170 0.004 0.000 0.290 144 I C 0.975 177.205 176.117 0.189 0.000 1.137 144 I CA 0.110 61.534 61.300 0.207 0.000 1.255 144 I CB -0.352 37.783 38.000 0.226 0.000 1.485 144 I HN 0.569 nan 8.210 nan 0.000 0.534 145 G N 3.629 112.517 108.800 0.146 0.000 2.562 145 G HA2 0.507 4.469 3.960 0.004 0.000 0.275 145 G HA3 0.507 4.469 3.960 0.004 0.000 0.275 145 G C 0.171 175.142 174.900 0.118 0.000 1.196 145 G CA -0.476 44.697 45.100 0.122 0.000 0.908 145 G HN 0.687 nan 8.290 nan 0.000 0.524 146 A N 0.576 123.458 122.820 0.102 0.000 2.565 146 A HA 0.430 4.753 4.320 0.004 0.000 0.237 146 A C 0.577 178.208 177.584 0.079 0.000 1.053 146 A CA 0.446 52.535 52.037 0.087 0.000 0.755 146 A CB -0.023 19.022 19.000 0.076 0.000 0.980 146 A HN 0.802 nan 8.150 nan 0.000 0.506 147 N N -0.178 118.561 118.700 0.065 0.000 3.339 147 N HA 0.150 4.892 4.740 0.004 0.000 0.275 147 N C -1.534 173.991 175.510 0.026 0.000 1.514 147 N CA -0.378 52.704 53.050 0.053 0.000 0.879 147 N CB 0.897 39.426 38.487 0.070 0.000 1.557 147 N HN 0.728 nan 8.380 nan 0.000 0.524 148 D N 0.825 121.229 120.400 0.007 0.000 2.662 148 D HA 0.027 4.669 4.640 0.004 0.000 0.233 148 D C -1.531 174.762 176.300 -0.013 0.000 1.129 148 D CA -0.485 53.507 54.000 -0.014 0.000 0.851 148 D CB 0.889 41.671 40.800 -0.031 0.000 1.152 148 D HN 0.200 nan 8.370 nan 0.000 0.507 149 P HA -0.195 nan 4.420 nan 0.000 0.216 149 P C 0.976 178.284 177.300 0.013 0.000 1.153 149 P CA 1.137 64.239 63.100 0.003 0.000 0.858 149 P CB 0.151 31.844 31.700 -0.013 0.000 0.789 150 E N -0.166 120.032 120.200 -0.003 0.000 2.110 150 E HA -0.166 4.186 4.350 0.004 0.000 0.193 150 E C 1.943 178.535 176.600 -0.012 0.000 0.988 150 E CA 1.510 57.925 56.400 0.025 0.000 0.804 150 E CB -1.090 28.613 29.700 0.005 0.000 0.745 150 E HN 0.066 nan 8.360 nan 0.000 0.458 151 A N 0.356 123.106 122.820 -0.116 0.000 1.902 151 A HA -0.201 4.121 4.320 0.004 0.000 0.217 151 A C 2.276 179.625 177.584 -0.391 0.000 1.181 151 A CA 1.924 53.747 52.037 -0.356 0.000 0.623 151 A CB -0.590 18.224 19.000 -0.310 0.000 0.818 151 A HN 0.365 nan 8.150 nan 0.000 0.443 152 M N -2.024 117.512 119.600 -0.106 0.000 2.108 152 M HA -0.110 4.373 4.480 0.004 0.000 0.261 152 M C 2.158 178.474 176.300 0.027 0.000 1.066 152 M CA 1.952 57.257 55.300 0.008 0.000 1.107 152 M CB -0.509 32.135 32.600 0.073 0.000 1.356 152 M HN 0.546 nan 8.290 nan 0.000 0.406 153 F N 1.403 121.300 119.950 -0.088 0.000 2.075 153 F HA -0.149 4.380 4.527 0.004 0.000 0.297 153 F C 1.889 177.633 175.800 -0.093 0.000 1.113 153 F CA 1.553 59.509 58.000 -0.073 0.000 1.218 153 F CB -0.420 38.544 39.000 -0.060 0.000 0.984 153 F HN -0.053 nan 8.300 nan 0.000 0.472 154 L N -0.446 120.615 121.223 -0.270 0.000 2.046 154 L HA -0.261 4.081 4.340 0.004 0.000 0.208 154 L C 2.543 179.259 176.870 -0.257 0.000 1.077 154 L CA 1.834 56.459 54.840 -0.358 0.000 0.747 154 L CB -1.078 40.867 42.059 -0.191 0.000 0.896 154 L HN 0.270 nan 8.230 nan 0.000 0.432 155 H N -1.196 117.766 119.070 -0.180 0.000 2.353 155 H HA -0.135 4.423 4.556 0.004 0.000 0.300 155 H C 2.315 177.479 175.328 -0.273 0.000 1.090 155 H CA 1.416 57.362 56.048 -0.170 0.000 1.327 155 H CB 0.027 29.733 29.762 -0.094 0.000 1.383 155 H HN 0.287 nan 8.280 nan 0.000 0.508 156 T N 0.810 115.228 114.554 -0.227 0.000 2.708 156 T HA -0.141 4.212 4.350 0.004 0.000 0.266 156 T C 1.789 176.203 174.700 -0.477 0.000 1.037 156 T CA 1.137 62.942 62.100 -0.492 0.000 1.146 156 T CB -0.076 68.550 68.868 -0.404 0.000 0.865 156 T HN 0.359 nan 8.240 nan 0.000 0.435 157 E N 1.037 120.952 120.200 -0.474 0.000 2.085 157 E HA -0.162 4.190 4.350 0.004 0.000 0.194 157 E C 2.208 178.656 176.600 -0.254 0.000 0.994 157 E CA 1.065 57.218 56.400 -0.412 0.000 0.801 157 E CB -0.251 29.080 29.700 -0.615 0.000 0.743 157 E HN 0.618 nan 8.360 nan 0.000 0.453 158 E N -0.080 119.992 120.200 -0.213 0.000 2.106 158 E HA -0.140 4.212 4.350 0.004 0.000 0.192 158 E C 2.161 178.698 176.600 -0.105 0.000 0.984 158 E CA 0.928 57.255 56.400 -0.122 0.000 0.806 158 E CB 0.063 29.722 29.700 -0.068 0.000 0.750 158 E HN 0.199 nan 8.360 nan 0.000 0.458 159 C N 0.403 119.616 119.300 -0.146 0.000 2.429 159 C HA -0.085 4.377 4.460 0.004 0.000 0.277 159 C C 2.594 177.561 174.990 -0.039 0.000 1.262 159 C CA 0.677 59.640 59.018 -0.091 0.000 1.733 159 C CB -0.994 26.654 27.740 -0.152 0.000 2.010 159 C HN 0.439 nan 8.230 nan 0.000 0.483 160 R N 0.956 121.398 120.500 -0.096 0.000 2.073 160 R HA -0.147 4.195 4.340 0.004 0.000 0.234 160 R C 2.338 178.631 176.300 -0.012 0.000 1.134 160 R CA 1.388 57.479 56.100 -0.015 0.000 0.952 160 R CB -0.361 29.919 30.300 -0.034 0.000 0.850 160 R HN 0.557 nan 8.270 nan 0.000 0.433 161 K N 1.093 121.467 120.400 -0.043 0.000 2.026 161 K HA -0.123 4.200 4.320 0.004 0.000 0.208 161 K C 1.779 178.370 176.600 -0.016 0.000 1.048 161 K CA 1.321 57.590 56.287 -0.030 0.000 0.929 161 K CB 0.014 32.487 32.500 -0.045 0.000 0.713 161 K HN 0.163 nan 8.250 nan 0.000 0.439 162 L N -0.229 120.983 121.223 -0.017 0.000 2.558 162 L HA 0.145 4.488 4.340 0.004 0.000 0.225 162 L C 0.830 177.704 176.870 0.006 0.000 1.128 162 L CA 0.366 55.201 54.840 -0.009 0.000 0.868 162 L CB 0.059 42.108 42.059 -0.017 0.000 1.006 162 L HN 0.507 nan 8.230 nan 0.000 0.454 163 G N 1.585 110.397 108.800 0.020 0.000 2.298 163 G HA2 -0.256 3.707 3.960 0.004 0.000 0.287 163 G HA3 -0.256 3.707 3.960 0.004 0.000 0.287 163 G C -0.238 174.692 174.900 0.049 0.000 1.075 163 G CA -0.193 44.929 45.100 0.037 0.000 0.960 163 G HN 0.226 nan 8.290 nan 0.000 0.502 164 L N 0.180 121.447 121.223 0.072 0.000 2.296 164 L HA 0.725 5.067 4.340 0.004 0.000 0.286 164 L C 1.038 178.013 176.870 0.175 0.000 1.023 164 L CA -0.740 54.155 54.840 0.091 0.000 0.812 164 L CB 1.757 43.855 42.059 0.066 0.000 1.223 164 L HN 0.410 nan 8.230 nan 0.000 0.421 165 A N 3.970 126.870 122.820 0.133 0.000 2.546 165 A HA 0.389 4.711 4.320 0.004 0.000 0.243 165 A C -0.540 177.187 177.584 0.239 0.000 1.063 165 A CA 0.295 52.409 52.037 0.129 0.000 0.757 165 A CB -0.287 18.748 19.000 0.058 0.000 0.991 165 A HN 0.607 nan 8.150 nan 0.000 0.503 166 F N 0.193 120.195 119.950 0.086 0.000 2.588 166 F HA 0.788 5.318 4.527 0.005 0.000 0.314 166 F C -0.113 175.812 175.800 0.209 0.000 1.069 166 F CA -0.966 57.111 58.000 0.129 0.000 0.931 166 F CB 1.638 40.695 39.000 0.096 0.000 1.260 166 F HN 0.659 nan 8.300 nan 0.000 0.465 167 A N 2.091 125.146 122.820 0.393 0.000 2.271 167 A HA 0.786 5.109 4.320 0.004 0.000 0.317 167 A C -0.358 177.513 177.584 0.478 0.000 1.245 167 A CA -0.482 51.804 52.037 0.416 0.000 0.857 167 A CB 0.259 19.600 19.000 0.568 0.000 1.175 167 A HN 1.445 nan 8.150 nan 0.000 0.512 168 A N 2.573 125.640 122.820 0.411 0.000 2.395 168 A HA 0.496 4.818 4.320 0.004 0.000 0.286 168 A C -0.105 177.711 177.584 0.386 0.000 1.193 168 A CA 0.009 52.301 52.037 0.424 0.000 0.852 168 A CB -0.105 19.123 19.000 0.380 0.000 1.118 168 A HN 0.703 nan 8.150 nan 0.000 0.524 169 D N 3.554 124.152 120.400 0.331 0.000 2.739 169 D HA 0.257 4.900 4.640 0.004 0.000 0.335 169 D C -1.760 174.661 176.300 0.202 0.000 1.216 169 D CA -1.194 52.976 54.000 0.285 0.000 0.808 169 D CB 0.857 41.783 40.800 0.210 0.000 1.121 169 D HN 0.280 nan 8.370 nan 0.000 0.499 170 P HA -0.081 nan 4.420 nan 0.000 0.236 170 P C 1.045 178.420 177.300 0.126 0.000 1.177 170 P CA 0.630 63.822 63.100 0.153 0.000 0.773 170 P CB 0.203 31.994 31.700 0.151 0.000 0.878 171 S N 1.379 117.161 115.700 0.136 0.000 4.148 171 S HA -0.364 4.109 4.470 0.004 0.000 0.538 171 S C 1.808 176.469 174.600 0.101 0.000 1.133 171 S CA 1.838 60.109 58.200 0.118 0.000 3.548 171 S CB -2.150 61.109 63.200 0.099 0.000 2.157 171 S HN 0.146 nan 8.310 nan 0.000 0.471 172 Q N 1.052 120.901 119.800 0.082 0.000 2.291 172 Q HA -0.006 4.337 4.340 0.004 0.000 0.206 172 Q C 2.404 178.437 176.000 0.055 0.000 0.976 172 Q CA 1.599 57.443 55.803 0.068 0.000 0.875 172 Q CB -0.564 28.201 28.738 0.045 0.000 0.927 172 Q HN 0.733 nan 8.270 nan 0.000 0.450 173 Q N 0.201 120.033 119.800 0.055 0.000 2.364 173 Q HA -0.027 4.316 4.340 0.004 0.000 0.209 173 Q C 2.113 178.136 176.000 0.038 0.000 0.977 173 Q CA 0.482 56.309 55.803 0.040 0.000 0.885 173 Q CB -0.095 28.671 28.738 0.046 0.000 0.941 173 Q HN 0.448 nan 8.270 nan 0.000 0.464 174 L N -0.210 121.046 121.223 0.054 0.000 2.191 174 L HA -0.131 4.212 4.340 0.004 0.000 0.212 174 L C 1.898 178.782 176.870 0.023 0.000 1.103 174 L CA 0.966 55.828 54.840 0.038 0.000 0.769 174 L CB -0.371 41.716 42.059 0.047 0.000 0.908 174 L HN 0.044 nan 8.230 nan 0.000 0.438 175 A N -1.062 121.785 122.820 0.044 0.000 2.302 175 A HA 0.067 4.389 4.320 0.004 0.000 0.219 175 A C 1.979 179.570 177.584 0.013 0.000 1.243 175 A CA 0.378 52.443 52.037 0.048 0.000 0.856 175 A CB -0.160 18.892 19.000 0.087 0.000 0.893 175 A HN 0.287 nan 8.150 nan 0.000 0.491 176 R N -1.735 118.763 120.500 -0.002 0.000 2.676 176 R HA 0.366 4.709 4.340 0.004 0.000 0.241 176 R C -0.209 176.075 176.300 -0.027 0.000 0.964 176 R CA 0.078 56.166 56.100 -0.020 0.000 1.054 176 R CB 0.001 30.284 30.300 -0.029 0.000 1.603 176 R HN 0.378 nan 8.270 nan 0.000 0.577 177 L N 1.756 122.966 121.223 -0.022 0.000 2.418 177 L HA 0.359 4.701 4.340 0.004 0.000 0.265 177 L C 0.556 177.395 176.870 -0.051 0.000 1.143 177 L CA -0.479 54.340 54.840 -0.034 0.000 0.809 177 L CB 1.362 43.410 42.059 -0.018 0.000 1.124 177 L HN 0.194 nan 8.230 nan 0.000 0.456 178 S N 0.793 116.453 115.700 -0.068 0.000 2.624 178 S HA 0.192 4.664 4.470 0.004 0.000 0.263 178 S C 1.247 175.781 174.600 -0.111 0.000 1.287 178 S CA -0.259 57.889 58.200 -0.085 0.000 0.990 178 S CB 1.317 64.463 63.200 -0.090 0.000 0.950 178 S HN 0.787 nan 8.310 nan 0.000 0.561 179 G N 0.386 109.104 108.800 -0.137 0.000 2.476 179 G HA2 -0.214 3.749 3.960 0.004 0.000 0.218 179 G HA3 -0.214 3.749 3.960 0.004 0.000 0.218 179 G C 1.203 175.967 174.900 -0.227 0.000 1.164 179 G CA 0.965 45.946 45.100 -0.199 0.000 0.768 179 G HN 0.859 nan 8.290 nan 0.000 0.560 180 E N 0.314 120.406 120.200 -0.181 0.000 2.058 180 E HA -0.142 4.211 4.350 0.004 0.000 0.194 180 E C 2.485 179.000 176.600 -0.141 0.000 0.997 180 E CA 1.201 57.502 56.400 -0.165 0.000 0.801 180 E CB -0.136 29.483 29.700 -0.134 0.000 0.746 180 E HN 0.597 nan 8.360 nan 0.000 0.450 181 E N 0.463 120.587 120.200 -0.125 0.000 2.077 181 E HA -0.168 4.185 4.350 0.004 0.000 0.193 181 E C 2.148 178.725 176.600 -0.037 0.000 0.989 181 E CA 0.828 57.170 56.400 -0.097 0.000 0.800 181 E CB -0.079 29.567 29.700 -0.089 0.000 0.746 181 E HN 0.262 nan 8.360 nan 0.000 0.452 182 I N 0.807 121.341 120.570 -0.060 0.000 2.226 182 I HA -0.257 3.916 4.170 0.004 0.000 0.245 182 I C 2.407 178.523 176.117 -0.000 0.000 1.100 182 I CA 1.009 62.298 61.300 -0.019 0.000 1.374 182 I CB -0.222 37.746 38.000 -0.053 0.000 1.057 182 I HN 0.007 nan 8.210 nan 0.000 0.413 183 R N 0.673 121.083 120.500 -0.151 0.000 2.127 183 R HA -0.138 4.204 4.340 0.004 0.000 0.238 183 R C 2.241 178.660 176.300 0.198 0.000 1.134 183 R CA 1.112 57.119 56.100 -0.156 0.000 0.975 183 R CB -0.328 29.710 30.300 -0.437 0.000 0.865 183 R HN 0.410 nan 8.270 nan 0.000 0.447 184 R N 0.337 120.927 120.500 0.149 0.000 2.280 184 R HA -0.000 4.342 4.340 0.004 0.000 0.207 184 R C 1.720 178.183 176.300 0.272 0.000 1.043 184 R CA 0.635 56.883 56.100 0.247 0.000 1.006 184 R CB 0.010 30.481 30.300 0.284 0.000 0.885 184 R HN 0.230 nan 8.270 nan 0.000 0.467 185 L N -0.345 121.033 121.223 0.258 0.000 2.567 185 L HA 0.044 4.386 4.340 0.004 0.000 0.225 185 L C 1.547 178.642 176.870 0.374 0.000 1.119 185 L CA 0.131 55.129 54.840 0.263 0.000 0.871 185 L CB 0.431 42.629 42.059 0.230 0.000 1.036 185 L HN -0.028 nan 8.230 nan 0.000 0.459 186 V N -1.627 118.524 119.914 0.394 0.000 2.788 186 V HA 0.043 4.166 4.120 0.004 0.000 0.241 186 V C 0.861 177.149 176.094 0.324 0.000 1.083 186 V CA 0.119 62.650 62.300 0.385 0.000 1.103 186 V CB -0.149 31.939 31.823 0.441 0.000 0.800 186 V HN 0.366 nan 8.190 nan 0.000 0.476 187 N N 1.235 120.117 118.700 0.304 0.000 2.447 187 N HA 0.306 5.048 4.740 0.004 0.000 0.263 187 N C 1.013 176.676 175.510 0.256 0.000 1.226 187 N CA 1.464 54.629 53.050 0.193 0.000 0.906 187 N CB 0.724 39.309 38.487 0.163 0.000 1.060 187 N HN 0.493 nan 8.380 nan 0.000 0.468 188 G N 1.591 110.446 108.800 0.092 0.000 2.176 188 G HA2 -0.200 3.762 3.960 0.004 0.000 0.253 188 G HA3 -0.200 3.762 3.960 0.004 0.000 0.253 188 G C 0.245 174.969 174.900 -0.295 0.000 0.979 188 G CA 0.191 45.310 45.100 0.033 0.000 0.641 188 G HN 0.987 nan 8.290 nan 0.000 0.530 189 A N 0.293 122.812 122.820 -0.501 0.000 2.520 189 A HA 0.710 5.032 4.320 0.004 0.000 0.245 189 A C 1.733 178.959 177.584 -0.595 0.000 1.072 189 A CA 1.107 52.527 52.037 -1.028 0.000 0.761 189 A CB 0.419 19.113 19.000 -0.510 0.000 1.004 189 A HN 1.801 nan 8.150 nan 0.000 0.499 190 A N 2.534 124.991 122.820 -0.604 0.000 1.969 190 A HA 0.243 4.566 4.320 0.004 0.000 0.218 190 A C 0.303 177.472 177.584 -0.693 0.000 1.169 190 A CA 1.150 52.865 52.037 -0.538 0.000 0.635 190 A CB -0.188 18.538 19.000 -0.458 0.000 0.810 190 A HN 0.809 nan 8.150 nan 0.000 0.445 191 Y N -2.496 117.674 120.300 -0.216 0.000 2.504 191 Y HA 0.572 5.124 4.550 0.004 0.000 0.344 191 Y C -0.784 174.970 175.900 -0.244 0.000 1.023 191 Y CA -1.205 56.732 58.100 -0.271 0.000 1.020 191 Y CB 1.821 40.120 38.460 -0.268 0.000 1.282 191 Y HN 0.060 nan 8.280 nan 0.000 0.454 192 L N 3.764 124.890 121.223 -0.162 0.000 2.319 192 L HA 0.672 5.015 4.340 0.004 0.000 0.281 192 L C -1.975 174.772 176.870 -0.205 0.000 1.005 192 L CA -0.619 54.188 54.840 -0.055 0.000 0.828 192 L CB 0.231 42.296 42.059 0.010 0.000 1.227 192 L HN 0.434 nan 8.230 nan 0.000 0.415 193 F N 3.439 123.439 119.950 0.084 0.000 2.436 193 F HA 0.803 5.332 4.527 0.004 0.000 0.340 193 F C 0.676 176.514 175.800 0.063 0.000 1.113 193 F CA -0.021 58.001 58.000 0.037 0.000 1.022 193 F CB 2.136 41.165 39.000 0.048 0.000 1.128 193 F HN 0.644 nan 8.300 nan 0.000 0.466 194 T N -0.610 114.065 114.554 0.201 0.000 2.739 194 T HA 0.465 4.817 4.350 0.004 0.000 0.303 194 T C -0.881 173.885 174.700 0.109 0.000 1.389 194 T CA -1.207 61.000 62.100 0.179 0.000 1.001 194 T CB 1.554 70.555 68.868 0.221 0.000 1.436 194 T HN 0.502 nan 8.240 nan 0.000 0.500 195 N N 0.077 118.846 118.700 0.116 0.000 2.405 195 N HA 0.273 5.016 4.740 0.004 0.000 0.269 195 N C 0.710 176.303 175.510 0.138 0.000 1.249 195 N CA 0.001 53.103 53.050 0.085 0.000 0.974 195 N CB 0.114 38.652 38.487 0.084 0.000 1.204 195 N HN 0.764 nan 8.380 nan 0.000 0.565 196 D N -1.164 119.314 120.400 0.129 0.000 2.117 196 D HA -0.235 4.407 4.640 0.004 0.000 0.198 196 D C 1.693 178.127 176.300 0.223 0.000 0.982 196 D CA 1.352 55.460 54.000 0.180 0.000 0.828 196 D CB -0.976 39.906 40.800 0.137 0.000 0.967 196 D HN 0.622 nan 8.370 nan 0.000 0.464 197 Y N 1.460 121.821 120.300 0.102 0.000 2.181 197 Y HA -0.127 4.425 4.550 0.004 0.000 0.288 197 Y C 2.035 177.988 175.900 0.088 0.000 1.146 197 Y CA 1.944 60.091 58.100 0.078 0.000 1.164 197 Y CB -0.151 38.338 38.460 0.049 0.000 0.982 197 Y HN -0.047 nan 8.280 nan 0.000 0.515 198 E N -0.419 119.824 120.200 0.071 0.000 2.153 198 E HA -0.261 4.092 4.350 0.004 0.000 0.194 198 E C 2.026 178.648 176.600 0.037 0.000 0.988 198 E CA 1.154 57.560 56.400 0.011 0.000 0.811 198 E CB -0.674 29.113 29.700 0.144 0.000 0.746 198 E HN 0.741 nan 8.360 nan 0.000 0.466 199 W N 2.170 123.431 121.300 -0.066 0.000 2.355 199 W HA -0.217 4.446 4.660 0.005 0.000 0.309 199 W C 1.014 177.483 176.519 -0.084 0.000 1.206 199 W CA 1.260 58.578 57.345 -0.045 0.000 1.284 199 W CB -0.041 29.407 29.460 -0.019 0.000 1.145 199 W HN 0.038 nan 8.180 nan 0.000 0.502 200 D N 1.062 121.311 120.400 -0.253 0.000 2.123 200 D HA -0.212 4.430 4.640 0.004 0.000 0.196 200 D C 2.064 178.114 176.300 -0.417 0.000 0.992 200 D CA 1.553 55.319 54.000 -0.389 0.000 0.833 200 D CB -0.781 39.879 40.800 -0.233 0.000 0.954 200 D HN 0.170 nan 8.370 nan 0.000 0.455 201 L N 0.839 121.779 121.223 -0.471 0.000 2.046 201 L HA -0.076 4.266 4.340 0.004 0.000 0.208 201 L C 2.251 178.964 176.870 -0.261 0.000 1.077 201 L CA 1.234 55.835 54.840 -0.397 0.000 0.747 201 L CB -0.710 41.065 42.059 -0.473 0.000 0.896 201 L HN 0.047 nan 8.230 nan 0.000 0.432 202 L N -1.340 119.748 121.223 -0.224 0.000 2.012 202 L HA -0.261 4.081 4.340 0.004 0.000 0.210 202 L C 2.400 179.128 176.870 -0.235 0.000 1.073 202 L CA 1.670 56.415 54.840 -0.159 0.000 0.748 202 L CB -0.223 41.819 42.059 -0.027 0.000 0.891 202 L HN 0.303 nan 8.230 nan 0.000 0.431 203 L N -1.082 119.898 121.223 -0.406 0.000 2.046 203 L HA -0.214 4.128 4.340 0.004 0.000 0.208 203 L C 2.814 179.546 176.870 -0.231 0.000 1.077 203 L CA 1.419 56.046 54.840 -0.356 0.000 0.747 203 L CB -0.782 40.956 42.059 -0.535 0.000 0.896 203 L HN 0.348 nan 8.230 nan 0.000 0.432 204 S N 0.113 115.671 115.700 -0.236 0.000 2.348 204 S HA -0.207 4.266 4.470 0.004 0.000 0.221 204 S C 2.025 176.528 174.600 -0.161 0.000 1.033 204 S CA 1.521 59.617 58.200 -0.173 0.000 1.010 204 S CB -0.017 63.086 63.200 -0.163 0.000 0.891 204 S HN 0.333 nan 8.310 nan 0.000 0.442 205 K N 0.160 120.456 120.400 -0.173 0.000 2.103 205 K HA -0.039 4.284 4.320 0.004 0.000 0.204 205 K C 2.417 178.882 176.600 -0.224 0.000 1.052 205 K CA 1.652 57.839 56.287 -0.166 0.000 0.945 205 K CB -0.461 31.953 32.500 -0.142 0.000 0.722 205 K HN 0.685 nan 8.250 nan 0.000 0.443 206 T N -2.454 111.926 114.554 -0.290 0.000 2.951 206 T HA 0.039 4.392 4.350 0.004 0.000 0.268 206 T C 1.618 176.023 174.700 -0.493 0.000 1.073 206 T CA 0.856 62.649 62.100 -0.512 0.000 1.134 206 T CB -0.149 68.282 68.868 -0.728 0.000 0.884 206 T HN 0.371 nan 8.240 nan 0.000 0.479 207 G N 0.146 108.786 108.800 -0.266 0.000 2.162 207 G HA2 -0.198 3.765 3.960 0.004 0.000 0.260 207 G HA3 -0.198 3.765 3.960 0.004 0.000 0.260 207 G C -0.112 174.785 174.900 -0.006 0.000 0.976 207 G CA -0.013 44.999 45.100 -0.146 0.000 0.655 207 G HN 0.497 nan 8.290 nan 0.000 0.533 208 W N 1.834 123.084 121.300 -0.084 0.000 2.313 208 W HA 0.671 5.334 4.660 0.004 0.000 0.328 208 W C 1.166 177.626 176.519 -0.100 0.000 1.197 208 W CA -0.674 56.629 57.345 -0.072 0.000 1.235 208 W CB 1.014 30.439 29.460 -0.057 0.000 1.158 208 W HN 0.470 nan 8.180 nan 0.000 0.578 209 S N 0.110 115.909 115.700 0.166 0.000 2.645 209 S HA 0.080 4.552 4.470 0.004 0.000 0.266 209 S C 1.082 175.718 174.600 0.059 0.000 1.258 209 S CA -0.306 57.930 58.200 0.061 0.000 0.990 209 S CB 1.536 64.763 63.200 0.045 0.000 0.967 209 S HN 0.592 nan 8.310 nan 0.000 0.556 210 E N 1.167 121.412 120.200 0.076 0.000 2.070 210 E HA -0.230 4.122 4.350 0.004 0.000 0.197 210 E C 2.119 178.809 176.600 0.150 0.000 1.004 210 E CA 1.474 58.010 56.400 0.227 0.000 0.805 210 E CB -0.705 29.185 29.700 0.317 0.000 0.744 210 E HN 0.827 nan 8.360 nan 0.000 0.451 211 A N 1.201 124.062 122.820 0.068 0.000 1.908 211 A HA -0.245 4.078 4.320 0.004 0.000 0.218 211 A C 1.851 179.402 177.584 -0.055 0.000 1.181 211 A CA 1.967 54.010 52.037 0.010 0.000 0.627 211 A CB -0.625 18.376 19.000 0.002 0.000 0.818 211 A HN 0.346 nan 8.150 nan 0.000 0.445 212 D N -0.378 119.966 120.400 -0.093 0.000 2.144 212 D HA -0.100 4.542 4.640 0.004 0.000 0.199 212 D C 2.049 178.097 176.300 -0.420 0.000 0.984 212 D CA 1.475 55.306 54.000 -0.281 0.000 0.834 212 D CB -0.327 40.259 40.800 -0.357 0.000 0.955 212 D HN 0.267 nan 8.370 nan 0.000 0.465 213 V N 1.045 120.830 119.914 -0.214 0.000 2.346 213 V HA -0.179 3.943 4.120 0.004 0.000 0.244 213 V C 2.390 178.437 176.094 -0.078 0.000 1.037 213 V CA 1.002 63.222 62.300 -0.133 0.000 1.029 213 V CB -0.268 31.697 31.823 0.235 0.000 0.663 213 V HN 0.154 nan 8.190 nan 0.000 0.454 214 M N 0.275 119.867 119.600 -0.014 0.000 2.213 214 M HA -0.085 4.398 4.480 0.004 0.000 0.263 214 M C 2.253 178.501 176.300 -0.086 0.000 1.062 214 M CA 1.895 57.169 55.300 -0.042 0.000 1.105 214 M CB -1.566 31.022 32.600 -0.020 0.000 1.385 214 M HN 0.395 nan 8.290 nan 0.000 0.417 215 A N -0.604 122.150 122.820 -0.111 0.000 2.172 215 A HA -0.118 4.204 4.320 0.004 0.000 0.216 215 A C 1.990 179.497 177.584 -0.129 0.000 1.154 215 A CA 1.064 53.032 52.037 -0.116 0.000 0.701 215 A CB -0.396 18.530 19.000 -0.124 0.000 0.789 215 A HN 0.651 nan 8.150 nan 0.000 0.465 216 Q N -0.898 118.808 119.800 -0.155 0.000 2.317 216 Q HA 0.338 4.681 4.340 0.004 0.000 0.220 216 Q C 0.289 176.223 176.000 -0.110 0.000 0.873 216 Q CA 0.125 55.844 55.803 -0.140 0.000 0.936 216 Q CB 0.435 29.049 28.738 -0.206 0.000 1.105 216 Q HN 0.880 nan 8.270 nan 0.000 0.520 217 I N -3.807 116.692 120.570 -0.118 0.000 3.002 217 I HA 0.437 4.609 4.170 0.004 0.000 0.310 217 I C -0.415 175.602 176.117 -0.167 0.000 1.087 217 I CA -0.923 60.289 61.300 -0.145 0.000 1.017 217 I CB 2.033 39.960 38.000 -0.122 0.000 1.226 217 I HN -0.282 nan 8.210 nan 0.000 0.443 218 D N 1.810 122.074 120.400 -0.227 0.000 2.327 218 D HA 0.274 4.917 4.640 0.004 0.000 0.205 218 D C -0.136 176.027 176.300 -0.228 0.000 0.989 218 D CA 1.100 54.961 54.000 -0.232 0.000 0.873 218 D CB 0.917 41.541 40.800 -0.294 0.000 0.955 218 D HN 0.355 nan 8.370 nan 0.000 0.515 219 L N -0.126 120.950 121.223 -0.246 0.000 2.611 219 L HA 0.290 4.633 4.340 0.004 0.000 0.260 219 L C -1.300 175.439 176.870 -0.217 0.000 0.924 219 L CA -0.628 54.095 54.840 -0.195 0.000 0.901 219 L CB 2.110 44.086 42.059 -0.138 0.000 1.369 219 L HN -0.299 nan 8.230 nan 0.000 0.415 220 R N 3.716 124.070 120.500 -0.243 0.000 2.294 220 R HA 0.823 5.166 4.340 0.004 0.000 0.319 220 R C -1.770 174.314 176.300 -0.361 0.000 0.984 220 R CA -0.517 55.379 56.100 -0.340 0.000 0.861 220 R CB 1.442 31.462 30.300 -0.465 0.000 1.104 220 R HN 0.508 nan 8.270 nan 0.000 0.451 221 V N 4.213 123.869 119.914 -0.430 0.000 2.376 221 V HA 0.339 4.461 4.120 0.004 0.000 0.287 221 V C -0.646 175.277 176.094 -0.284 0.000 1.015 221 V CA -0.608 61.450 62.300 -0.404 0.000 0.834 221 V CB 1.830 33.268 31.823 -0.641 0.000 1.001 221 V HN 0.853 nan 8.190 nan 0.000 0.428 222 T N 2.917 117.308 114.554 -0.272 0.000 2.833 222 T HA 0.402 4.755 4.350 0.004 0.000 0.297 222 T C 0.236 174.817 174.700 -0.198 0.000 1.015 222 T CA -0.496 61.473 62.100 -0.218 0.000 0.963 222 T CB 1.230 69.918 68.868 -0.300 0.000 0.955 222 T HN 0.834 nan 8.240 nan 0.000 0.449 223 T N 1.360 115.799 114.554 -0.191 0.000 2.910 223 T HA 0.544 4.897 4.350 0.004 0.000 0.293 223 T C 0.493 175.122 174.700 -0.117 0.000 1.015 223 T CA -0.774 61.172 62.100 -0.257 0.000 1.094 223 T CB 0.458 69.124 68.868 -0.337 0.000 0.968 223 T HN 0.483 nan 8.240 nan 0.000 0.521 224 L N 2.120 123.283 121.223 -0.101 0.000 3.288 224 L HA 0.431 4.773 4.340 0.004 0.000 0.293 224 L C 1.656 178.521 176.870 -0.008 0.000 1.294 224 L CA -0.472 54.357 54.840 -0.017 0.000 1.006 224 L CB -0.585 41.492 42.059 0.030 0.000 1.407 224 L HN 1.193 nan 8.230 nan 0.000 0.592 225 G N 2.226 111.006 108.800 -0.033 0.000 2.660 225 G HA2 -0.330 3.633 3.960 0.004 0.000 0.321 225 G HA3 -0.330 3.633 3.960 0.004 0.000 0.321 225 G C -1.239 173.654 174.900 -0.011 0.000 1.246 225 G CA 0.485 45.573 45.100 -0.019 0.000 1.000 225 G HN 0.327 nan 8.290 nan 0.000 0.550 226 P HA 0.094 nan 4.420 nan 0.000 0.233 226 P C 1.135 178.456 177.300 0.035 0.000 1.167 226 P CA 1.368 64.477 63.100 0.016 0.000 0.770 226 P CB 0.008 31.718 31.700 0.017 0.000 0.837 227 K N -0.444 119.985 120.400 0.048 0.000 2.444 227 K HA 0.244 4.566 4.320 0.004 0.000 0.193 227 K C 1.283 177.977 176.600 0.156 0.000 1.024 227 K CA 0.552 56.902 56.287 0.105 0.000 1.077 227 K CB 0.112 32.670 32.500 0.097 0.000 0.833 227 K HN 0.179 nan 8.250 nan 0.000 0.517 228 G N 0.930 109.747 108.800 0.028 0.000 2.662 228 G HA2 -0.241 3.722 3.960 0.004 0.000 0.236 228 G HA3 -0.241 3.722 3.960 0.004 0.000 0.236 228 G C -1.018 173.766 174.900 -0.194 0.000 1.212 228 G CA -0.276 44.772 45.100 -0.087 0.000 0.968 228 G HN 0.148 nan 8.290 nan 0.000 0.576 229 V N 1.197 120.922 119.914 -0.314 0.000 2.969 229 V HA 0.637 4.760 4.120 0.004 0.000 0.304 229 V C -1.783 174.181 176.094 -0.217 0.000 1.192 229 V CA -0.566 61.557 62.300 -0.295 0.000 0.962 229 V CB 2.084 33.658 31.823 -0.416 0.000 1.045 229 V HN 0.840 nan 8.190 nan 0.000 0.428 230 D N 5.440 125.772 120.400 -0.113 0.000 2.193 230 D HA 0.546 5.189 4.640 0.004 0.000 0.244 230 D C -0.629 175.591 176.300 -0.132 0.000 1.064 230 D CA 0.099 54.065 54.000 -0.057 0.000 0.845 230 D CB 1.977 42.753 40.800 -0.041 0.000 1.148 230 D HN 0.479 nan 8.370 nan 0.000 0.464 231 L N 1.739 122.910 121.223 -0.087 0.000 2.294 231 L HA 0.479 4.822 4.340 0.004 0.000 0.283 231 L C -0.523 176.295 176.870 -0.086 0.000 1.015 231 L CA -0.972 53.811 54.840 -0.095 0.000 0.831 231 L CB 1.553 43.605 42.059 -0.011 0.000 1.217 231 L HN -0.069 nan 8.230 nan 0.000 0.420 232 V N 2.672 122.502 119.914 -0.140 0.000 2.409 232 V HA 0.337 4.460 4.120 0.004 0.000 0.291 232 V C 0.039 176.062 176.094 -0.118 0.000 1.020 232 V CA -0.676 61.547 62.300 -0.128 0.000 0.848 232 V CB 1.788 33.502 31.823 -0.182 0.000 0.990 232 V HN 0.708 nan 8.190 nan 0.000 0.430 233 E N 6.227 126.379 120.200 -0.080 0.000 2.283 233 E HA 0.311 4.664 4.350 0.004 0.000 0.271 233 E C -1.660 174.895 176.600 -0.074 0.000 1.031 233 E CA -1.850 54.504 56.400 -0.076 0.000 0.868 233 E CB 1.462 31.130 29.700 -0.053 0.000 1.094 233 E HN 0.402 nan 8.360 nan 0.000 0.401 234 P HA -0.155 nan 4.420 nan 0.000 0.228 234 P C 0.394 177.664 177.300 -0.050 0.000 1.151 234 P CA 1.023 64.082 63.100 -0.068 0.000 0.770 234 P CB 0.106 31.759 31.700 -0.078 0.000 0.786 235 D N -1.057 119.316 120.400 -0.045 0.000 2.349 235 D HA 0.043 4.686 4.640 0.004 0.000 0.224 235 D C 1.434 177.718 176.300 -0.027 0.000 1.029 235 D CA 0.613 54.593 54.000 -0.033 0.000 0.879 235 D CB -0.915 39.867 40.800 -0.031 0.000 0.906 235 D HN 0.226 nan 8.370 nan 0.000 0.528 236 G N -0.414 108.368 108.800 -0.029 0.000 2.157 236 G HA2 -0.251 3.712 3.960 0.004 0.000 0.248 236 G HA3 -0.251 3.712 3.960 0.004 0.000 0.248 236 G C 0.298 175.186 174.900 -0.020 0.000 0.979 236 G CA 0.315 45.401 45.100 -0.022 0.000 0.650 236 G HN 0.454 nan 8.290 nan 0.000 0.529 237 T N 1.772 116.312 114.554 -0.022 0.000 2.851 237 T HA 0.538 4.891 4.350 0.004 0.000 0.298 237 T C 0.247 174.935 174.700 -0.019 0.000 0.977 237 T CA 0.810 62.901 62.100 -0.016 0.000 1.126 237 T CB 1.419 70.279 68.868 -0.013 0.000 0.916 237 T HN 0.218 nan 8.240 nan 0.000 0.529 238 T N 3.960 118.509 114.554 -0.008 0.000 2.812 238 T HA 0.554 4.907 4.350 0.004 0.000 0.282 238 T C -0.150 174.563 174.700 0.021 0.000 0.990 238 T CA -0.501 61.596 62.100 -0.005 0.000 0.960 238 T CB 0.639 69.505 68.868 -0.004 0.000 0.948 238 T HN 0.405 nan 8.240 nan 0.000 0.438 239 I N 3.479 124.064 120.570 0.025 0.000 2.362 239 I HA 0.316 4.489 4.170 0.004 0.000 0.289 239 I C 0.027 176.185 176.117 0.068 0.000 0.994 239 I CA -0.828 60.500 61.300 0.046 0.000 1.158 239 I CB 1.098 39.119 38.000 0.036 0.000 1.315 239 I HN 0.555 nan 8.210 nan 0.000 0.451 240 H N 6.776 125.848 119.070 0.002 0.000 2.481 240 H HA 0.586 5.143 4.556 0.003 0.000 0.333 240 H C -1.688 173.655 175.328 0.026 0.000 1.066 240 H CA -0.515 55.535 56.048 0.004 0.000 1.209 240 H CB 1.893 31.655 29.762 0.001 0.000 1.445 240 H HN 0.300 nan 8.280 nan 0.000 0.488 241 V N 4.761 124.355 119.914 -0.533 0.000 2.487 241 V HA 0.350 4.473 4.120 0.004 0.000 0.298 241 V C 0.903 176.790 176.094 -0.345 0.000 1.028 241 V CA -0.625 61.511 62.300 -0.274 0.000 0.860 241 V CB 1.585 33.329 31.823 -0.132 0.000 0.991 241 V HN 0.941 nan 8.190 nan 0.000 0.427 242 G N 2.463 111.250 108.800 -0.022 0.000 2.599 242 G HA2 0.503 4.465 3.960 0.004 0.000 0.264 242 G HA3 0.503 4.465 3.960 0.004 0.000 0.264 242 G C 0.139 175.133 174.900 0.157 0.000 1.200 242 G CA -0.091 45.056 45.100 0.079 0.000 0.896 242 G HN 1.036 nan 8.290 nan 0.000 0.536 243 V N -1.481 118.489 119.914 0.094 0.000 3.185 243 V HA 0.452 4.574 4.120 0.004 0.000 0.305 243 V C 0.493 176.616 176.094 0.049 0.000 1.090 243 V CA -0.768 61.587 62.300 0.091 0.000 1.107 243 V CB 1.126 32.972 31.823 0.040 0.000 1.061 243 V HN 0.448 nan 8.190 nan 0.000 0.480 244 V N 4.272 124.212 119.914 0.043 0.000 2.432 244 V HA 0.290 4.413 4.120 0.004 0.000 0.271 244 V C -1.951 174.116 176.094 -0.045 0.000 1.046 244 V CA -1.225 61.034 62.300 -0.068 0.000 0.945 244 V CB 0.540 32.355 31.823 -0.012 0.000 0.992 244 V HN 0.935 nan 8.190 nan 0.000 0.471 245 P HA 0.065 nan 4.420 nan 0.000 0.264 245 P C -0.170 177.114 177.300 -0.026 0.000 1.193 245 P CA 0.088 63.163 63.100 -0.041 0.000 0.763 245 P CB 0.402 32.072 31.700 -0.050 0.000 0.810 246 E N 1.925 122.117 120.200 -0.012 0.000 2.283 246 E HA 0.139 4.491 4.350 0.004 0.000 0.267 246 E C 0.171 176.768 176.600 -0.004 0.000 1.045 246 E CA -0.385 56.013 56.400 -0.004 0.000 0.884 246 E CB 0.619 30.320 29.700 0.002 0.000 1.106 246 E HN 0.430 nan 8.360 nan 0.000 0.408 247 T N -1.660 112.894 114.554 0.001 0.000 3.022 247 T HA 0.153 4.506 4.350 0.004 0.000 0.250 247 T C 0.585 175.289 174.700 0.007 0.000 1.060 247 T CA 0.311 62.413 62.100 0.002 0.000 1.013 247 T CB -0.185 68.685 68.868 0.003 0.000 0.982 247 T HN 0.550 nan 8.240 nan 0.000 0.508 248 S N 0.113 115.819 115.700 0.010 0.000 2.547 248 S HA 0.445 4.918 4.470 0.004 0.000 0.270 248 S C -1.420 173.187 174.600 0.012 0.000 1.150 248 S CA -1.021 57.186 58.200 0.012 0.000 0.850 248 S CB 1.709 64.919 63.200 0.017 0.000 1.118 248 S HN 0.197 nan 8.310 nan 0.000 0.461 249 Q N 1.618 121.425 119.800 0.011 0.000 3.008 249 Q HA 0.303 4.645 4.340 0.004 0.000 0.307 249 Q C 0.317 176.326 176.000 0.015 0.000 1.273 249 Q CA -0.360 55.449 55.803 0.011 0.000 1.091 249 Q CB 0.360 29.103 28.738 0.009 0.000 1.393 249 Q HN 0.828 nan 8.270 nan 0.000 0.521 250 T N 0.302 114.867 114.554 0.018 0.000 2.770 250 T HA -0.094 4.259 4.350 0.004 0.000 0.263 250 T C 0.316 175.031 174.700 0.024 0.000 1.039 250 T CA 1.161 63.275 62.100 0.024 0.000 1.142 250 T CB 0.109 68.995 68.868 0.031 0.000 0.868 250 T HN 0.401 nan 8.240 nan 0.000 0.435 251 D N -0.246 120.166 120.400 0.019 0.000 2.419 251 D HA 0.250 4.892 4.640 0.004 0.000 0.219 251 D C -2.586 173.720 176.300 0.009 0.000 1.349 251 D CA -1.548 52.462 54.000 0.017 0.000 0.964 251 D CB 1.441 42.249 40.800 0.014 0.000 1.463 251 D HN -0.143 nan 8.370 nan 0.000 0.573 252 P HA 0.035 nan 4.420 nan 0.000 0.234 252 P C 0.023 177.327 177.300 0.006 0.000 1.167 252 P CA 0.437 63.541 63.100 0.007 0.000 0.763 252 P CB 0.069 31.774 31.700 0.009 0.000 0.835 253 T N 0.212 114.770 114.554 0.008 0.000 2.902 253 T HA 0.313 4.666 4.350 0.004 0.000 0.301 253 T C 1.532 176.236 174.700 0.006 0.000 1.012 253 T CA 1.023 63.127 62.100 0.008 0.000 1.151 253 T CB -0.123 68.749 68.868 0.008 0.000 0.946 253 T HN 0.359 nan 8.240 nan 0.000 0.542 254 G N 2.053 110.865 108.800 0.020 0.000 2.179 254 G HA2 -0.299 3.664 3.960 0.004 0.000 0.260 254 G HA3 -0.299 3.664 3.960 0.004 0.000 0.260 254 G C 1.016 175.927 174.900 0.018 0.000 0.977 254 G CA 0.224 45.345 45.100 0.035 0.000 0.641 254 G HN 0.637 nan 8.290 nan 0.000 0.533 255 V N 1.015 120.931 119.914 0.004 0.000 2.358 255 V HA 0.032 4.154 4.120 0.004 0.000 0.246 255 V C 3.049 179.163 176.094 0.034 0.000 1.047 255 V CA 3.062 65.359 62.300 -0.004 0.000 1.035 255 V CB -0.931 30.889 31.823 -0.005 0.000 0.658 255 V HN 0.677 nan 8.190 nan 0.000 0.452 256 G N -0.274 108.549 108.800 0.038 0.000 2.418 256 G HA2 -0.241 3.721 3.960 0.004 0.000 0.217 256 G HA3 -0.241 3.721 3.960 0.004 0.000 0.217 256 G C 1.237 176.175 174.900 0.064 0.000 1.158 256 G CA 0.992 46.126 45.100 0.058 0.000 0.771 256 G HN 0.497 nan 8.290 nan 0.000 0.545 257 D N 1.119 121.544 120.400 0.043 0.000 2.117 257 D HA -0.062 4.581 4.640 0.004 0.000 0.197 257 D C 2.816 179.130 176.300 0.024 0.000 0.987 257 D CA 1.285 55.304 54.000 0.032 0.000 0.829 257 D CB -0.471 40.373 40.800 0.074 0.000 0.961 257 D HN 0.314 nan 8.370 nan 0.000 0.460 258 A N 0.485 123.318 122.820 0.022 0.000 1.902 258 A HA -0.159 4.163 4.320 0.004 0.000 0.217 258 A C 2.123 179.682 177.584 -0.043 0.000 1.181 258 A CA 1.000 53.010 52.037 -0.045 0.000 0.623 258 A CB -1.021 17.876 19.000 -0.172 0.000 0.818 258 A HN 0.240 nan 8.150 nan 0.000 0.443 259 F N 0.797 120.694 119.950 -0.088 0.000 2.069 259 F HA -0.224 4.305 4.527 0.003 0.000 0.298 259 F C 2.389 178.155 175.800 -0.056 0.000 1.113 259 F CA 2.160 60.126 58.000 -0.057 0.000 1.214 259 F CB -0.268 38.703 39.000 -0.048 0.000 0.978 259 F HN 0.126 nan 8.300 nan 0.000 0.474 260 R N 0.270 120.723 120.500 -0.079 0.000 2.083 260 R HA -0.163 4.179 4.340 0.004 0.000 0.237 260 R C 2.514 178.651 176.300 -0.271 0.000 1.137 260 R CA 1.501 57.393 56.100 -0.347 0.000 0.951 260 R CB -1.017 28.966 30.300 -0.528 0.000 0.851 260 R HN 0.422 nan 8.270 nan 0.000 0.434 261 A N 0.566 123.281 122.820 -0.175 0.000 1.883 261 A HA -0.104 4.218 4.320 0.004 0.000 0.217 261 A C 2.413 179.900 177.584 -0.162 0.000 1.186 261 A CA 1.865 53.827 52.037 -0.124 0.000 0.624 261 A CB -1.275 17.705 19.000 -0.034 0.000 0.822 261 A HN 0.488 nan 8.150 nan 0.000 0.444 262 G N -1.471 107.206 108.800 -0.205 0.000 2.402 262 G HA2 -0.177 3.785 3.960 0.004 0.000 0.216 262 G HA3 -0.177 3.785 3.960 0.004 0.000 0.216 262 G C 1.479 176.233 174.900 -0.243 0.000 1.162 262 G CA 1.076 46.043 45.100 -0.223 0.000 0.777 262 G HN 0.490 nan 8.290 nan 0.000 0.539 263 F N 1.222 120.868 119.950 -0.508 0.000 2.069 263 F HA -0.002 4.527 4.527 0.003 0.000 0.298 263 F C 2.401 178.042 175.800 -0.266 0.000 1.113 263 F CA 1.389 59.123 58.000 -0.443 0.000 1.214 263 F CB -0.174 38.466 39.000 -0.599 0.000 0.978 263 F HN 0.039 nan 8.300 nan 0.000 0.474 264 L N -0.646 120.466 121.223 -0.186 0.000 2.156 264 L HA -0.166 4.177 4.340 0.004 0.000 0.208 264 L C 2.289 179.027 176.870 -0.220 0.000 1.095 264 L CA 1.419 56.119 54.840 -0.233 0.000 0.770 264 L CB -1.057 40.928 42.059 -0.123 0.000 0.914 264 L HN 0.151 nan 8.230 nan 0.000 0.439 265 T N -0.195 114.242 114.554 -0.196 0.000 2.708 265 T HA -0.143 4.210 4.350 0.004 0.000 0.266 265 T C 1.906 176.494 174.700 -0.187 0.000 1.037 265 T CA 1.441 63.439 62.100 -0.170 0.000 1.146 265 T CB -0.583 68.183 68.868 -0.171 0.000 0.865 265 T HN 0.553 nan 8.240 nan 0.000 0.435 266 G N 2.004 110.660 108.800 -0.240 0.000 2.446 266 G HA2 -0.252 3.711 3.960 0.004 0.000 0.217 266 G HA3 -0.252 3.711 3.960 0.004 0.000 0.217 266 G C 1.778 176.524 174.900 -0.257 0.000 1.168 266 G CA 0.402 45.358 45.100 -0.240 0.000 0.771 266 G HN 0.302 nan 8.290 nan 0.000 0.551 267 R N 0.656 120.939 120.500 -0.362 0.000 2.081 267 R HA 0.011 4.354 4.340 0.004 0.000 0.235 267 R C 2.828 179.045 176.300 -0.138 0.000 1.131 267 R CA 1.227 57.163 56.100 -0.274 0.000 0.960 267 R CB -1.110 29.006 30.300 -0.307 0.000 0.856 267 R HN 0.322 nan 8.270 nan 0.000 0.436 268 S N 0.701 116.328 115.700 -0.122 0.000 2.453 268 S HA 0.015 4.487 4.470 0.004 0.000 0.231 268 S C 1.656 176.218 174.600 -0.064 0.000 1.005 268 S CA 0.873 59.032 58.200 -0.069 0.000 0.949 268 S CB 0.087 63.252 63.200 -0.058 0.000 0.774 268 S HN 0.437 nan 8.310 nan 0.000 0.510 269 A N 0.205 122.976 122.820 -0.082 0.000 2.251 269 A HA 0.506 4.828 4.320 0.004 0.000 0.209 269 A C 1.577 179.127 177.584 -0.057 0.000 1.187 269 A CA 0.716 52.715 52.037 -0.063 0.000 0.823 269 A CB -0.649 18.313 19.000 -0.064 0.000 0.846 269 A HN 0.764 nan 8.150 nan 0.000 0.486 270 G N -1.223 107.537 108.800 -0.066 0.000 2.157 270 G HA2 -0.203 3.760 3.960 0.004 0.000 0.248 270 G HA3 -0.203 3.760 3.960 0.004 0.000 0.248 270 G C 0.123 174.984 174.900 -0.065 0.000 0.979 270 G CA 0.172 45.239 45.100 -0.055 0.000 0.650 270 G HN 0.417 nan 8.290 nan 0.000 0.529 271 L N 0.985 122.153 121.223 -0.093 0.000 2.439 271 L HA 0.524 4.867 4.340 0.004 0.000 0.269 271 L C 1.712 178.517 176.870 -0.108 0.000 1.179 271 L CA 0.035 54.815 54.840 -0.100 0.000 0.828 271 L CB 0.397 42.381 42.059 -0.125 0.000 1.106 271 L HN 0.240 nan 8.230 nan 0.000 0.467 272 G N 1.477 110.231 108.800 -0.077 0.000 2.611 272 G HA2 0.231 4.194 3.960 0.004 0.000 0.273 272 G HA3 0.231 4.194 3.960 0.004 0.000 0.273 272 G C 0.931 175.795 174.900 -0.061 0.000 1.305 272 G CA -0.583 44.484 45.100 -0.055 0.000 1.010 272 G HN 0.640 nan 8.290 nan 0.000 0.509 273 L N -0.956 120.269 121.223 0.003 0.000 2.017 273 L HA -0.068 4.274 4.340 0.004 0.000 0.208 273 L C 2.808 179.744 176.870 0.110 0.000 1.073 273 L CA 1.823 56.721 54.840 0.098 0.000 0.745 273 L CB -0.376 41.766 42.059 0.140 0.000 0.894 273 L HN 0.819 nan 8.230 nan 0.000 0.432 274 E N 0.155 120.377 120.200 0.038 0.000 2.051 274 E HA -0.227 4.126 4.350 0.004 0.000 0.192 274 E C 2.427 178.987 176.600 -0.066 0.000 0.991 274 E CA 1.037 57.433 56.400 -0.006 0.000 0.799 274 E CB 0.148 29.834 29.700 -0.024 0.000 0.748 274 E HN 0.269 nan 8.360 nan 0.000 0.449 275 R N 0.252 120.703 120.500 -0.081 0.000 2.092 275 R HA -0.024 4.318 4.340 0.004 0.000 0.231 275 R C 2.538 178.766 176.300 -0.120 0.000 1.119 275 R CA 1.114 57.142 56.100 -0.120 0.000 0.970 275 R CB -0.628 29.608 30.300 -0.105 0.000 0.864 275 R HN 0.146 nan 8.270 nan 0.000 0.440 276 S N 1.074 116.696 115.700 -0.131 0.000 2.368 276 S HA -0.099 4.373 4.470 0.004 0.000 0.225 276 S C 2.049 176.652 174.600 0.006 0.000 1.030 276 S CA 1.249 59.316 58.200 -0.222 0.000 0.999 276 S CB -0.133 62.694 63.200 -0.622 0.000 0.844 276 S HN 0.470 nan 8.310 nan 0.000 0.459 277 A N 1.198 124.152 122.820 0.222 0.000 1.969 277 A HA -0.141 4.181 4.320 0.004 0.000 0.218 277 A C 2.077 179.719 177.584 0.096 0.000 1.169 277 A CA 1.250 53.465 52.037 0.298 0.000 0.635 277 A CB -0.535 18.646 19.000 0.301 0.000 0.810 277 A HN 0.533 nan 8.150 nan 0.000 0.445 278 Q N -1.062 118.661 119.800 -0.128 0.000 2.084 278 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 278 Q C 2.087 178.082 176.000 -0.008 0.000 0.978 278 Q CA 1.480 57.094 55.803 -0.316 0.000 0.844 278 Q CB -0.344 27.971 28.738 -0.705 0.000 0.898 278 Q HN 0.584 nan 8.270 nan 0.000 0.426 279 L N 0.497 121.700 121.223 -0.034 0.000 2.017 279 L HA -0.061 4.281 4.340 0.004 0.000 0.208 279 L C 2.108 178.958 176.870 -0.033 0.000 1.073 279 L CA 2.350 57.188 54.840 -0.004 0.000 0.745 279 L CB -1.113 40.911 42.059 -0.059 0.000 0.894 279 L HN 0.193 nan 8.230 nan 0.000 0.432 280 G N -1.565 107.142 108.800 -0.154 0.000 2.442 280 G HA2 -0.267 3.695 3.960 0.004 0.000 0.219 280 G HA3 -0.267 3.695 3.960 0.004 0.000 0.219 280 G C 1.569 176.477 174.900 0.014 0.000 1.141 280 G CA 0.971 45.841 45.100 -0.383 0.000 0.763 280 G HN 0.500 nan 8.290 nan 0.000 0.554 281 S N 0.141 115.988 115.700 0.245 0.000 2.383 281 S HA -0.076 4.396 4.470 0.004 0.000 0.227 281 S C 2.131 176.856 174.600 0.208 0.000 1.026 281 S CA 1.040 59.447 58.200 0.345 0.000 0.981 281 S CB -0.203 63.227 63.200 0.383 0.000 0.818 281 S HN 0.293 nan 8.310 nan 0.000 0.472 282 L N 1.994 123.328 121.223 0.183 0.000 2.027 282 L HA -0.018 4.325 4.340 0.004 0.000 0.206 282 L C 2.130 179.045 176.870 0.075 0.000 1.074 282 L CA 1.598 56.524 54.840 0.143 0.000 0.745 282 L CB -0.682 41.490 42.059 0.189 0.000 0.898 282 L HN 0.127 nan 8.230 nan 0.000 0.433 283 V N 0.319 120.244 119.914 0.018 0.000 2.407 283 V HA -0.277 3.845 4.120 0.004 0.000 0.248 283 V C 2.841 178.796 176.094 -0.232 0.000 1.055 283 V CA 1.526 63.725 62.300 -0.168 0.000 1.049 283 V CB -1.641 30.043 31.823 -0.231 0.000 0.662 283 V HN 0.611 nan 8.190 nan 0.000 0.455 284 A N -0.286 122.499 122.820 -0.058 0.000 1.883 284 A HA -0.207 4.115 4.320 0.004 0.000 0.217 284 A C 2.482 180.035 177.584 -0.052 0.000 1.186 284 A CA 2.245 54.272 52.037 -0.017 0.000 0.624 284 A CB -0.872 18.210 19.000 0.136 0.000 0.822 284 A HN 0.333 nan 8.150 nan 0.000 0.444 285 V N 0.030 119.936 119.914 -0.012 0.000 2.515 285 V HA -0.175 3.947 4.120 0.004 0.000 0.250 285 V C 2.402 178.476 176.094 -0.033 0.000 1.058 285 V CA 1.865 64.159 62.300 -0.010 0.000 1.064 285 V CB -0.436 31.395 31.823 0.015 0.000 0.675 285 V HN 0.582 nan 8.190 nan 0.000 0.461 286 L N -0.907 120.276 121.223 -0.068 0.000 2.083 286 L HA -0.130 4.213 4.340 0.004 0.000 0.209 286 L C 2.419 179.226 176.870 -0.104 0.000 1.083 286 L CA 1.246 56.059 54.840 -0.045 0.000 0.752 286 L CB -0.612 41.438 42.059 -0.016 0.000 0.899 286 L HN 0.222 nan 8.230 nan 0.000 0.433 287 V N -0.275 119.463 119.914 -0.292 0.000 2.453 287 V HA -0.236 3.887 4.120 0.004 0.000 0.247 287 V C 2.321 178.375 176.094 -0.066 0.000 1.048 287 V CA 1.199 63.355 62.300 -0.241 0.000 1.049 287 V CB -0.284 31.329 31.823 -0.349 0.000 0.672 287 V HN 0.311 nan 8.190 nan 0.000 0.457 288 L N 0.620 121.812 121.223 -0.052 0.000 2.127 288 L HA -0.144 4.198 4.340 0.004 0.000 0.211 288 L C 2.038 178.912 176.870 0.007 0.000 1.089 288 L CA 1.920 56.751 54.840 -0.014 0.000 0.757 288 L CB -0.604 41.449 42.059 -0.009 0.000 0.899 288 L HN 0.383 nan 8.230 nan 0.000 0.434 289 E N -1.292 118.919 120.200 0.018 0.000 2.476 289 E HA 0.084 4.437 4.350 0.004 0.000 0.191 289 E C 0.162 176.800 176.600 0.064 0.000 1.064 289 E CA -0.026 56.398 56.400 0.039 0.000 0.866 289 E CB 0.167 29.893 29.700 0.044 0.000 0.952 289 E HN 0.312 nan 8.360 nan 0.000 0.492 290 S N 0.077 115.819 115.700 0.070 0.000 2.526 290 S HA 0.282 4.755 4.470 0.004 0.000 0.293 290 S C -0.419 174.212 174.600 0.052 0.000 1.092 290 S CA -0.695 57.565 58.200 0.099 0.000 0.980 290 S CB 1.620 64.938 63.200 0.198 0.000 1.048 290 S HN -0.092 nan 8.310 nan 0.000 0.483 291 T N 3.636 118.215 114.554 0.041 0.000 2.794 291 T HA 0.628 4.980 4.350 0.004 0.000 0.296 291 T C 0.648 175.242 174.700 -0.177 0.000 0.949 291 T CA 0.853 62.948 62.100 -0.008 0.000 1.101 291 T CB 0.329 69.236 68.868 0.065 0.000 0.905 291 T HN 1.387 nan 8.240 nan 0.000 0.516 292 G N 2.809 111.351 108.800 -0.431 0.000 2.660 292 G HA2 -0.159 3.803 3.960 0.004 0.000 0.247 292 G HA3 -0.159 3.803 3.960 0.004 0.000 0.247 292 G C 0.587 175.332 174.900 -0.257 0.000 1.328 292 G CA 0.148 44.741 45.100 -0.846 0.000 0.884 292 G HN 1.019 nan 8.290 nan 0.000 0.531 293 T N -4.013 110.444 114.554 -0.162 0.000 2.954 293 T HA 0.346 4.699 4.350 0.004 0.000 0.252 293 T C 1.310 176.139 174.700 0.215 0.000 0.983 293 T CA 1.242 63.371 62.100 0.049 0.000 0.941 293 T CB 0.513 69.408 68.868 0.044 0.000 1.141 293 T HN 0.620 nan 8.240 nan 0.000 0.500 294 Q N 0.310 120.104 119.800 -0.011 0.000 2.135 294 Q HA 0.314 4.657 4.340 0.004 0.000 0.231 294 Q C 0.304 176.151 176.000 -0.255 0.000 0.817 294 Q CA -0.045 55.528 55.803 -0.383 0.000 1.073 294 Q CB 0.830 29.053 28.738 -0.858 0.000 1.176 294 Q HN 0.552 nan 8.270 nan 0.000 0.478 295 E N 0.684 120.915 120.200 0.051 0.000 2.501 295 E HA 0.033 4.385 4.350 0.004 0.000 0.200 295 E C -0.158 176.566 176.600 0.206 0.000 1.016 295 E CA -0.281 56.176 56.400 0.095 0.000 0.921 295 E CB 0.515 30.242 29.700 0.045 0.000 1.034 295 E HN 0.287 nan 8.360 nan 0.000 0.468 296 W N 1.251 122.663 121.300 0.186 0.000 2.283 296 W HA 0.441 5.104 4.660 0.005 0.000 0.341 296 W C -0.175 176.508 176.519 0.274 0.000 1.206 296 W CA -0.621 56.849 57.345 0.208 0.000 1.294 296 W CB 0.277 29.860 29.460 0.205 0.000 1.154 296 W HN -0.244 nan 8.180 nan 0.000 0.613 297 Q N 1.597 121.641 119.800 0.406 0.000 2.301 297 Q HA 0.259 4.602 4.340 0.004 0.000 0.267 297 Q C -0.935 175.340 176.000 0.459 0.000 1.035 297 Q CA -0.526 55.429 55.803 0.254 0.000 0.856 297 Q CB 2.678 31.522 28.738 0.178 0.000 1.337 297 Q HN 0.742 nan 8.270 nan 0.000 0.450 298 W N 2.883 124.245 121.300 0.102 0.000 2.318 298 W HA 0.364 5.026 4.660 0.004 0.000 0.315 298 W C -1.366 175.223 176.519 0.116 0.000 1.033 298 W CA -0.500 56.949 57.345 0.173 0.000 1.275 298 W CB 1.131 30.655 29.460 0.106 0.000 1.250 298 W HN 0.642 nan 8.180 nan 0.000 0.421 299 D N 4.591 124.722 120.400 -0.448 0.000 2.425 299 D HA 0.081 4.723 4.640 0.004 0.000 0.240 299 D C 0.661 176.530 176.300 -0.718 0.000 1.080 299 D CA -0.477 53.258 54.000 -0.443 0.000 0.836 299 D CB 1.072 41.757 40.800 -0.193 0.000 1.125 299 D HN 0.413 nan 8.370 nan 0.000 0.525 300 Y N 3.723 123.613 120.300 -0.683 0.000 2.114 300 Y HA -0.235 4.318 4.550 0.006 0.000 0.282 300 Y C 1.665 177.380 175.900 -0.308 0.000 1.165 300 Y CA 1.769 59.572 58.100 -0.494 0.000 1.148 300 Y CB 0.281 38.634 38.460 -0.178 0.000 0.972 300 Y HN 0.484 nan 8.280 nan 0.000 0.504 301 E N 0.190 120.315 120.200 -0.125 0.000 2.072 301 E HA -0.175 4.178 4.350 0.004 0.000 0.191 301 E C 2.439 178.916 176.600 -0.204 0.000 0.985 301 E CA 1.083 57.400 56.400 -0.138 0.000 0.801 301 E CB -0.799 28.893 29.700 -0.013 0.000 0.750 301 E HN 0.583 nan 8.360 nan 0.000 0.452 302 A N 1.641 124.338 122.820 -0.205 0.000 1.933 302 A HA -0.088 4.234 4.320 0.004 0.000 0.218 302 A C 2.429 179.883 177.584 -0.216 0.000 1.175 302 A CA 2.006 53.938 52.037 -0.176 0.000 0.628 302 A CB -0.537 18.377 19.000 -0.144 0.000 0.814 302 A HN 0.265 nan 8.150 nan 0.000 0.444 303 A N -0.025 122.580 122.820 -0.359 0.000 1.877 303 A HA 0.147 4.470 4.320 0.004 0.000 0.216 303 A C 2.541 179.990 177.584 -0.226 0.000 1.186 303 A CA 2.179 54.022 52.037 -0.325 0.000 0.620 303 A CB -1.136 17.511 19.000 -0.589 0.000 0.822 303 A HN 1.077 nan 8.150 nan 0.000 0.443 304 A N -0.696 121.927 122.820 -0.328 0.000 1.883 304 A HA -0.167 4.156 4.320 0.004 0.000 0.217 304 A C 2.532 180.039 177.584 -0.129 0.000 1.186 304 A CA 2.454 54.346 52.037 -0.243 0.000 0.624 304 A CB -1.120 17.689 19.000 -0.318 0.000 0.822 304 A HN 0.636 nan 8.150 nan 0.000 0.444 305 S N -0.849 114.776 115.700 -0.124 0.000 2.368 305 S HA -0.179 4.293 4.470 0.004 0.000 0.225 305 S C 2.205 176.764 174.600 -0.068 0.000 1.030 305 S CA 1.501 59.654 58.200 -0.079 0.000 0.999 305 S CB -0.334 62.822 63.200 -0.073 0.000 0.844 305 S HN 0.600 nan 8.310 nan 0.000 0.459 306 R N 0.097 120.552 120.500 -0.076 0.000 2.090 306 R HA 0.103 4.445 4.340 0.004 0.000 0.228 306 R C 2.390 178.650 176.300 -0.066 0.000 1.110 306 R CA 1.281 57.341 56.100 -0.067 0.000 0.973 306 R CB -0.476 29.792 30.300 -0.054 0.000 0.869 306 R HN 0.412 nan 8.270 nan 0.000 0.440 307 L N 0.178 121.390 121.223 -0.018 0.000 2.046 307 L HA -0.185 4.158 4.340 0.004 0.000 0.208 307 L C 2.659 179.554 176.870 0.041 0.000 1.077 307 L CA 1.355 56.237 54.840 0.070 0.000 0.747 307 L CB -0.540 41.590 42.059 0.118 0.000 0.896 307 L HN 0.236 nan 8.230 nan 0.000 0.432 308 A N 0.171 122.993 122.820 0.002 0.000 1.902 308 A HA -0.122 4.201 4.320 0.004 0.000 0.217 308 A C 2.416 179.984 177.584 -0.025 0.000 1.181 308 A CA 1.677 53.718 52.037 0.007 0.000 0.623 308 A CB -1.279 17.719 19.000 -0.004 0.000 0.818 308 A HN 0.443 nan 8.150 nan 0.000 0.443 309 G N -0.573 108.190 108.800 -0.063 0.000 2.440 309 G HA2 -0.012 3.950 3.960 0.004 0.000 0.218 309 G HA3 -0.012 3.950 3.960 0.004 0.000 0.218 309 G C 1.688 176.503 174.900 -0.142 0.000 1.154 309 G CA 1.503 46.554 45.100 -0.083 0.000 0.767 309 G HN 0.805 nan 8.290 nan 0.000 0.552 310 A N -0.741 121.913 122.820 -0.277 0.000 1.935 310 A HA 0.309 4.632 4.320 0.004 0.000 0.214 310 A C 1.834 179.110 177.584 -0.513 0.000 1.178 310 A CA 1.189 52.894 52.037 -0.555 0.000 0.640 310 A CB -0.091 18.277 19.000 -1.052 0.000 0.825 310 A HN 0.396 nan 8.150 nan 0.000 0.447 311 Y N -1.340 118.972 120.300 0.020 0.000 2.563 311 Y HA 0.454 5.006 4.550 0.004 0.000 0.250 311 Y C 1.098 177.018 175.900 0.033 0.000 1.126 311 Y CA -0.403 57.713 58.100 0.027 0.000 1.231 311 Y CB 0.077 38.550 38.460 0.022 0.000 1.288 311 Y HN 0.501 nan 8.280 nan 0.000 0.537 312 G N 0.792 109.668 108.800 0.128 0.000 2.690 312 G HA2 -0.180 3.782 3.960 0.004 0.000 0.686 312 G HA3 -0.180 3.782 3.960 0.004 0.000 0.686 312 G C 0.404 175.365 174.900 0.102 0.000 1.277 312 G CA -0.337 44.825 45.100 0.104 0.000 0.799 312 G HN 0.056 nan 8.290 nan 0.000 0.613 313 E N -0.241 120.011 120.200 0.086 0.000 2.150 313 E HA -0.152 4.200 4.350 0.004 0.000 0.193 313 E C 1.839 178.498 176.600 0.099 0.000 0.985 313 E CA 1.358 57.802 56.400 0.074 0.000 0.814 313 E CB -0.105 29.632 29.700 0.061 0.000 0.752 313 E HN 0.729 nan 8.360 nan 0.000 0.466 314 H N 0.610 119.702 119.070 0.036 0.000 2.326 314 H HA -0.025 4.533 4.556 0.004 0.000 0.301 314 H C 1.936 177.286 175.328 0.036 0.000 1.081 314 H CA 1.487 57.555 56.048 0.032 0.000 1.334 314 H CB 0.261 30.041 29.762 0.029 0.000 1.385 314 H HN 0.117 nan 8.280 nan 0.000 0.504 315 A N 1.394 124.165 122.820 -0.082 0.000 1.902 315 A HA -0.103 4.219 4.320 0.004 0.000 0.217 315 A C 2.708 180.245 177.584 -0.079 0.000 1.181 315 A CA 1.776 53.737 52.037 -0.126 0.000 0.623 315 A CB -1.128 17.883 19.000 0.019 0.000 0.818 315 A HN 0.600 nan 8.150 nan 0.000 0.443 316 A N -0.041 122.781 122.820 0.002 0.000 1.883 316 A HA 0.081 4.403 4.320 0.004 0.000 0.217 316 A C 2.533 180.096 177.584 -0.034 0.000 1.186 316 A CA 2.394 54.433 52.037 0.003 0.000 0.624 316 A CB -1.129 17.879 19.000 0.013 0.000 0.822 316 A HN 1.141 nan 8.150 nan 0.000 0.444 317 A N -0.300 122.495 122.820 -0.040 0.000 1.908 317 A HA -0.205 4.117 4.320 0.004 0.000 0.218 317 A C 1.940 179.496 177.584 -0.048 0.000 1.181 317 A CA 1.720 53.740 52.037 -0.027 0.000 0.627 317 A CB -0.554 18.446 19.000 -0.000 0.000 0.818 317 A HN 0.660 nan 8.150 nan 0.000 0.445 318 E N -0.549 119.575 120.200 -0.127 0.000 2.150 318 E HA -0.106 4.246 4.350 0.004 0.000 0.193 318 E C 1.889 178.452 176.600 -0.062 0.000 0.985 318 E CA 1.053 57.382 56.400 -0.120 0.000 0.814 318 E CB -0.242 29.325 29.700 -0.222 0.000 0.752 318 E HN 0.727 nan 8.360 nan 0.000 0.466 319 I N 1.006 121.544 120.570 -0.054 0.000 2.193 319 I HA -0.205 3.968 4.170 0.004 0.000 0.240 319 I C 2.610 178.747 176.117 0.033 0.000 1.084 319 I CA 0.853 62.143 61.300 -0.017 0.000 1.365 319 I CB -0.350 37.645 38.000 -0.008 0.000 1.064 319 I HN 0.040 nan 8.210 nan 0.000 0.410 320 V N -0.641 119.293 119.914 0.033 0.000 2.759 320 V HA -0.072 4.050 4.120 0.004 0.000 0.256 320 V C 2.520 178.728 176.094 0.190 0.000 1.080 320 V CA 1.328 63.688 62.300 0.100 0.000 1.101 320 V CB -1.259 30.520 31.823 -0.072 0.000 0.698 320 V HN 0.322 nan 8.190 nan 0.000 0.477 321 A N 1.382 124.263 122.820 0.102 0.000 1.978 321 A HA -0.099 4.224 4.320 0.004 0.000 0.220 321 A C 2.272 179.902 177.584 0.076 0.000 1.170 321 A CA 2.403 54.490 52.037 0.084 0.000 0.636 321 A CB -0.789 18.235 19.000 0.039 0.000 0.810 321 A HN 1.375 nan 8.150 nan 0.000 0.448 322 V N -3.987 115.968 119.914 0.068 0.000 3.647 322 V HA 0.394 4.517 4.120 0.004 0.000 0.279 322 V C 0.351 176.490 176.094 0.076 0.000 1.314 322 V CA -0.214 62.114 62.300 0.046 0.000 1.125 322 V CB -0.575 31.251 31.823 0.006 0.000 0.907 322 V HN 0.139 nan 8.190 nan 0.000 0.434 323 L N 0.844 122.167 121.223 0.166 0.000 2.299 323 L HA 1.038 5.380 4.340 0.004 0.000 0.268 323 L C 0.208 177.241 176.870 0.270 0.000 1.012 323 L CA -0.184 54.806 54.840 0.250 0.000 0.816 323 L CB 1.468 43.765 42.059 0.397 0.000 1.355 323 L HN 0.348 nan 8.230 nan 0.000 0.457 324 A N 0.000 122.985 122.820 0.275 0.000 2.254 324 A HA 0.000 4.323 4.320 0.004 0.000 0.244 324 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 324 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 324 A HN 0.000 nan 8.150 nan 0.000 0.486